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 1fbi_1_X DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNS QATNRNTDGS DATA SEQUENCE TDYGVLQINS RWWcNDGRTP GSRNLcNIPc SALQSSDITA TANcAKKIVS DATA SEQUENCE DGNGMNAWVA WRKHcKGTDV RVWIKGcRL 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 0.000 176.493 176.600 -0.179 0.000 0.988 1 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 1 K CB 0.000 32.308 32.500 -0.320 0.000 1.064 2 V N 0.245 120.021 119.914 -0.230 0.000 2.638 2 V HA 0.629 4.748 4.120 -0.002 0.000 0.306 2 V C -0.725 175.285 176.094 -0.141 0.000 1.052 2 V CA -0.975 61.282 62.300 -0.071 0.000 0.885 2 V CB 1.021 32.859 31.823 0.025 0.000 0.999 2 V HN 0.558 nan 8.190 nan 0.000 0.424 3 F N 1.596 121.627 119.950 0.135 0.000 2.399 3 F HA 0.797 5.323 4.527 -0.001 0.000 0.328 3 F C 1.197 177.103 175.800 0.177 0.000 1.084 3 F CA -0.232 57.800 58.000 0.054 0.000 1.053 3 F CB 1.684 40.611 39.000 -0.123 0.000 1.209 3 F HN 0.755 nan 8.300 nan 0.000 0.502 4 G N 1.265 110.241 108.800 0.294 0.000 2.372 4 G HA2 0.264 4.223 3.960 -0.002 0.000 0.283 4 G HA3 0.264 4.223 3.960 -0.002 0.000 0.283 4 G C 0.778 175.815 174.900 0.230 0.000 1.177 4 G CA -0.538 44.737 45.100 0.291 0.000 0.842 4 G HN 0.827 nan 8.290 nan 0.000 0.503 5 R N 1.130 121.898 120.500 0.446 0.000 2.224 5 R HA -0.296 4.043 4.340 -0.002 0.000 0.255 5 R C 2.138 178.499 176.300 0.102 0.000 1.130 5 R CA 2.793 59.125 56.100 0.387 0.000 0.957 5 R CB -0.631 29.979 30.300 0.516 0.000 0.907 5 R HN 0.595 nan 8.270 nan 0.000 0.446 6 c N -0.365 118.304 118.600 0.116 0.000 2.476 6 c HA -0.003 4.566 4.570 -0.002 0.000 0.278 6 c C 2.485 176.582 174.090 0.012 0.000 1.274 6 c CA 0.642 57.007 56.329 0.059 0.000 1.713 6 c CB -0.839 41.711 42.510 0.066 0.000 2.039 6 c HN 0.677 nan 8.230 nan 0.000 0.484 7 E N 0.745 120.971 120.200 0.043 0.000 2.068 7 E HA -0.313 4.036 4.350 -0.002 0.000 0.207 7 E C 1.986 178.565 176.600 -0.035 0.000 1.032 7 E CA 1.766 58.201 56.400 0.058 0.000 0.839 7 E CB -0.275 29.521 29.700 0.160 0.000 0.758 7 E HN 0.459 nan 8.360 nan 0.000 0.457 8 L N 0.921 122.056 121.223 -0.146 0.000 1.955 8 L HA -0.155 4.184 4.340 -0.002 0.000 0.213 8 L C 2.458 179.140 176.870 -0.314 0.000 1.072 8 L CA 2.505 57.082 54.840 -0.438 0.000 0.755 8 L CB -1.053 40.577 42.059 -0.715 0.000 0.888 8 L HN 0.258 nan 8.230 nan 0.000 0.432 9 A N -0.646 122.045 122.820 -0.215 0.000 2.009 9 A HA -0.301 4.018 4.320 -0.002 0.000 0.222 9 A C 2.395 179.923 177.584 -0.094 0.000 1.175 9 A CA 2.469 54.440 52.037 -0.109 0.000 0.651 9 A CB -1.301 17.689 19.000 -0.016 0.000 0.815 9 A HN 0.668 nan 8.150 nan 0.000 0.459 10 A N -0.396 122.368 122.820 -0.093 0.000 1.841 10 A HA 0.195 4.514 4.320 -0.002 0.000 0.214 10 A C 2.589 180.090 177.584 -0.137 0.000 1.195 10 A CA 2.267 54.256 52.037 -0.081 0.000 0.611 10 A CB -1.289 17.678 19.000 -0.055 0.000 0.835 10 A HN 1.217 nan 8.150 nan 0.000 0.443 11 A N -0.365 122.335 122.820 -0.199 0.000 1.892 11 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 11 A C 2.295 179.691 177.584 -0.314 0.000 1.188 11 A CA 2.121 53.976 52.037 -0.302 0.000 0.631 11 A CB -0.699 18.089 19.000 -0.353 0.000 0.822 11 A HN 0.548 nan 8.150 nan 0.000 0.447 12 M N -1.021 118.411 119.600 -0.280 0.000 2.144 12 M HA -0.217 4.262 4.480 -0.002 0.000 0.260 12 M C 2.281 178.474 176.300 -0.179 0.000 1.067 12 M CA 2.258 57.408 55.300 -0.251 0.000 1.095 12 M CB -0.437 32.029 32.600 -0.223 0.000 1.365 12 M HN 0.547 nan 8.290 nan 0.000 0.406 13 K N 0.477 120.804 120.400 -0.121 0.000 2.103 13 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 13 K C 2.066 178.639 176.600 -0.044 0.000 1.052 13 K CA 1.001 57.252 56.287 -0.060 0.000 0.945 13 K CB -0.053 32.431 32.500 -0.027 0.000 0.722 13 K HN 0.110 nan 8.250 nan 0.000 0.443 14 R N -0.465 119.987 120.500 -0.081 0.000 2.328 14 R HA -0.086 4.253 4.340 -0.002 0.000 0.207 14 R C 0.034 176.409 176.300 0.125 0.000 1.056 14 R CA 0.836 56.908 56.100 -0.047 0.000 1.016 14 R CB 0.054 30.262 30.300 -0.155 0.000 0.872 14 R HN 0.267 nan 8.270 nan 0.000 0.471 15 H N -1.137 117.867 119.070 -0.110 0.000 2.551 15 H HA 0.222 4.777 4.556 -0.001 0.000 0.238 15 H C -0.024 175.211 175.328 -0.155 0.000 1.345 15 H CA -0.465 55.506 56.048 -0.129 0.000 1.105 15 H CB 0.649 30.315 29.762 -0.161 0.000 1.805 15 H HN 0.288 nan 8.280 nan 0.000 0.553 16 G N 1.361 110.169 108.800 0.013 0.000 2.385 16 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.284 16 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.284 16 G C 0.860 175.716 174.900 -0.073 0.000 0.899 16 G CA 0.617 45.713 45.100 -0.007 0.000 1.204 16 G HN 0.584 nan 8.290 nan 0.000 0.486 17 L N -0.848 120.278 121.223 -0.161 0.000 2.590 17 L HA 0.193 4.532 4.340 -0.002 0.000 0.227 17 L C 1.139 177.971 176.870 -0.063 0.000 1.099 17 L CA -0.281 54.336 54.840 -0.372 0.000 0.872 17 L CB 0.221 41.842 42.059 -0.730 0.000 1.088 17 L HN 0.246 nan 8.230 nan 0.000 0.479 18 D N 0.925 121.364 120.400 0.065 0.000 2.401 18 D HA -0.036 4.603 4.640 -0.002 0.000 0.254 18 D C 0.653 177.088 176.300 0.225 0.000 1.192 18 D CA 0.538 54.644 54.000 0.177 0.000 0.885 18 D CB 0.443 41.312 40.800 0.115 0.000 1.147 18 D HN 0.106 nan 8.370 nan 0.000 0.478 19 N N 2.043 120.924 118.700 0.302 0.000 2.857 19 N HA -0.334 4.405 4.740 -0.002 0.000 0.242 19 N C -0.141 175.517 175.510 0.247 0.000 0.983 19 N CA 0.557 53.759 53.050 0.252 0.000 0.934 19 N CB -1.604 36.972 38.487 0.148 0.000 1.115 19 N HN 0.581 nan 8.380 nan 0.000 0.593 20 Y N 3.168 123.566 120.300 0.164 0.000 2.881 20 Y HA -0.131 4.418 4.550 -0.002 0.000 0.335 20 Y C 1.344 177.294 175.900 0.083 0.000 1.263 20 Y CA 0.903 59.057 58.100 0.092 0.000 1.572 20 Y CB 0.356 38.837 38.460 0.035 0.000 1.237 20 Y HN 0.045 nan 8.280 nan 0.000 0.568 21 R N 3.502 123.847 120.500 -0.258 0.000 3.946 21 R HA -0.206 4.133 4.340 -0.002 0.000 0.329 21 R C 1.000 177.131 176.300 -0.282 0.000 1.209 21 R CA 1.128 57.077 56.100 -0.252 0.000 0.909 21 R CB -2.142 28.074 30.300 -0.140 0.000 1.355 21 R HN 1.596 nan 8.270 nan 0.000 0.539 22 G N -1.440 107.298 108.800 -0.103 0.000 2.141 22 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.242 22 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.242 22 G C -0.485 174.530 174.900 0.191 0.000 0.982 22 G CA 0.319 45.408 45.100 -0.019 0.000 0.662 22 G HN 0.230 nan 8.290 nan 0.000 0.527 23 Y N 1.906 122.316 120.300 0.184 0.000 2.342 23 Y HA 0.620 5.170 4.550 -0.001 0.000 0.338 23 Y C 0.882 176.931 175.900 0.248 0.000 0.965 23 Y CA -1.573 56.607 58.100 0.135 0.000 1.159 23 Y CB 1.379 39.819 38.460 -0.035 0.000 1.157 23 Y HN 0.142 nan 8.280 nan 0.000 0.486 24 S N 4.274 120.158 115.700 0.307 0.000 2.565 24 S HA 0.150 4.619 4.470 -0.002 0.000 0.276 24 S C 1.667 176.418 174.600 0.252 0.000 1.326 24 S CA -0.743 57.607 58.200 0.250 0.000 1.045 24 S CB 0.925 64.229 63.200 0.173 0.000 0.918 24 S HN 0.805 nan 8.310 nan 0.000 0.505 25 L N 2.331 123.720 121.223 0.278 0.000 2.119 25 L HA -0.316 4.023 4.340 -0.002 0.000 0.226 25 L C 2.557 179.541 176.870 0.191 0.000 1.093 25 L CA 2.087 57.088 54.840 0.268 0.000 0.806 25 L CB -1.229 40.928 42.059 0.163 0.000 0.902 25 L HN 0.999 nan 8.230 nan 0.000 0.444 26 G N -0.408 108.483 108.800 0.152 0.000 2.574 26 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.220 26 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.220 26 G C 1.266 176.195 174.900 0.047 0.000 1.173 26 G CA 1.217 46.405 45.100 0.147 0.000 0.772 26 G HN 0.495 nan 8.290 nan 0.000 0.585 27 N N 0.192 118.885 118.700 -0.011 0.000 2.149 27 N HA -0.125 4.614 4.740 -0.002 0.000 0.188 27 N C 1.986 177.335 175.510 -0.267 0.000 1.019 27 N CA 1.444 54.444 53.050 -0.083 0.000 0.857 27 N CB -0.285 38.057 38.487 -0.242 0.000 0.997 27 N HN 0.651 nan 8.380 nan 0.000 0.426 28 W N 0.808 122.056 121.300 -0.086 0.000 2.476 28 W HA 0.057 4.716 4.660 -0.002 0.000 0.281 28 W C 2.256 178.636 176.519 -0.231 0.000 1.230 28 W CA -0.179 57.040 57.345 -0.211 0.000 1.287 28 W CB -0.478 28.856 29.460 -0.210 0.000 1.108 28 W HN -0.201 nan 8.180 nan 0.000 0.567 29 V N -0.061 119.843 119.914 -0.017 0.000 2.407 29 V HA -0.297 3.822 4.120 -0.002 0.000 0.245 29 V C 2.261 178.187 176.094 -0.280 0.000 1.041 29 V CA 1.784 64.008 62.300 -0.128 0.000 1.040 29 V CB -1.071 30.743 31.823 -0.015 0.000 0.671 29 V HN 0.453 nan 8.190 nan 0.000 0.455 30 c N 1.050 119.332 118.600 -0.529 0.000 2.436 30 c HA -0.108 4.461 4.570 -0.002 0.000 0.277 30 c C 3.092 177.014 174.090 -0.280 0.000 1.241 30 c CA 0.910 56.683 56.329 -0.927 0.000 1.721 30 c CB -1.280 40.727 42.510 -0.839 0.000 2.043 30 c HN 0.554 nan 8.230 nan 0.000 0.472 31 A N 1.298 124.040 122.820 -0.130 0.000 1.909 31 A HA -0.132 4.188 4.320 -0.002 0.000 0.221 31 A C 2.618 180.177 177.584 -0.041 0.000 1.223 31 A CA 3.426 55.431 52.037 -0.052 0.000 0.658 31 A CB -1.567 17.280 19.000 -0.254 0.000 0.831 31 A HN 1.283 nan 8.150 nan 0.000 0.462 32 A N -0.799 122.000 122.820 -0.035 0.000 1.972 32 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 32 A C 1.997 179.738 177.584 0.261 0.000 1.169 32 A CA 2.425 54.514 52.037 0.086 0.000 0.635 32 A CB -0.400 18.596 19.000 -0.006 0.000 0.810 32 A HN 0.574 nan 8.150 nan 0.000 0.446 33 K N -0.066 120.459 120.400 0.208 0.000 1.963 33 K HA -0.098 4.221 4.320 -0.002 0.000 0.216 33 K C 1.140 177.603 176.600 -0.228 0.000 1.045 33 K CA 1.996 58.160 56.287 -0.206 0.000 0.954 33 K CB -0.828 31.297 32.500 -0.626 0.000 0.732 33 K HN 0.312 nan 8.250 nan 0.000 0.442 34 F N 0.779 120.696 119.950 -0.056 0.000 2.722 34 F HA 0.058 4.584 4.527 -0.002 0.000 0.298 34 F C 1.904 177.724 175.800 0.033 0.000 1.175 34 F CA 0.629 58.653 58.000 0.039 0.000 1.462 34 F CB -0.262 38.813 39.000 0.126 0.000 1.111 34 F HN 0.305 nan 8.300 nan 0.000 0.592 35 E N -0.054 120.242 120.200 0.159 0.000 2.134 35 E HA -0.023 4.326 4.350 -0.002 0.000 0.194 35 E C 2.039 178.704 176.600 0.107 0.000 0.937 35 E CA 1.182 57.666 56.400 0.139 0.000 0.874 35 E CB 0.073 29.851 29.700 0.131 0.000 0.853 35 E HN 0.120 nan 8.360 nan 0.000 0.471 36 S N -0.965 114.798 115.700 0.105 0.000 2.687 36 S HA 0.149 4.618 4.470 -0.002 0.000 0.247 36 S C 0.402 175.042 174.600 0.066 0.000 1.050 36 S CA 0.141 58.401 58.200 0.100 0.000 1.063 36 S CB 0.254 63.543 63.200 0.147 0.000 1.039 36 S HN 0.260 nan 8.310 nan 0.000 0.580 37 N N 1.522 120.218 118.700 -0.007 0.000 2.738 37 N HA -0.204 4.535 4.740 -0.002 0.000 0.249 37 N C -0.694 174.783 175.510 -0.055 0.000 1.047 37 N CA 1.010 53.914 53.050 -0.243 0.000 0.707 37 N CB -2.018 36.333 38.487 -0.227 0.000 0.937 37 N HN 0.541 nan 8.380 nan 0.000 0.545 38 F N -2.939 117.037 119.950 0.044 0.000 3.074 38 F HA -0.245 4.281 4.527 -0.001 0.000 0.289 38 F C 0.718 176.612 175.800 0.155 0.000 0.863 38 F CA 0.780 58.863 58.000 0.139 0.000 1.121 38 F CB -2.450 36.643 39.000 0.154 0.000 1.169 38 F HN 0.404 nan 8.300 nan 0.000 0.570 39 N N 0.115 118.976 118.700 0.269 0.000 2.476 39 N HA 0.393 5.132 4.740 -0.002 0.000 0.257 39 N C 0.760 176.370 175.510 0.167 0.000 0.970 39 N CA 0.534 53.683 53.050 0.165 0.000 0.938 39 N CB 1.633 40.172 38.487 0.088 0.000 1.144 39 N HN 0.021 nan 8.380 nan 0.000 0.500 40 S N 2.814 118.615 115.700 0.167 0.000 2.365 40 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 40 S C 1.041 175.716 174.600 0.125 0.000 1.039 40 S CA 1.589 59.894 58.200 0.174 0.000 1.033 40 S CB -0.025 63.263 63.200 0.146 0.000 0.887 40 S HN 0.708 nan 8.310 nan 0.000 0.447 41 Q N 0.830 120.679 119.800 0.081 0.000 2.387 41 Q HA 0.397 4.736 4.340 -0.002 0.000 0.211 41 Q C 0.291 176.314 176.000 0.038 0.000 0.952 41 Q CA 0.281 56.121 55.803 0.061 0.000 0.957 41 Q CB -0.142 28.619 28.738 0.039 0.000 1.002 41 Q HN 0.512 nan 8.270 nan 0.000 0.502 42 A N 1.243 124.094 122.820 0.052 0.000 2.899 42 A HA 0.232 4.551 4.320 -0.002 0.000 0.287 42 A C 0.541 178.114 177.584 -0.018 0.000 1.715 42 A CA -0.219 51.834 52.037 0.026 0.000 1.393 42 A CB -0.822 18.208 19.000 0.051 0.000 1.070 42 A HN 0.331 nan 8.150 nan 0.000 0.587 43 T N -0.577 113.929 114.554 -0.080 0.000 2.816 43 T HA 0.516 4.865 4.350 -0.002 0.000 0.282 43 T C -0.179 174.444 174.700 -0.129 0.000 0.993 43 T CA -0.524 61.458 62.100 -0.196 0.000 0.994 43 T CB 0.914 69.606 68.868 -0.294 0.000 1.025 43 T HN 0.666 nan 8.240 nan 0.000 0.529 44 N N 0.051 118.657 118.700 -0.157 0.000 2.812 44 N HA 0.239 4.978 4.740 -0.002 0.000 0.262 44 N C -1.280 174.191 175.510 -0.065 0.000 1.241 44 N CA -0.541 52.464 53.050 -0.075 0.000 0.854 44 N CB 0.983 39.453 38.487 -0.029 0.000 1.506 44 N HN 0.506 nan 8.380 nan 0.000 0.576 45 R N 1.583 122.053 120.500 -0.050 0.000 2.784 45 R HA 0.400 4.739 4.340 -0.002 0.000 0.266 45 R C -0.040 176.255 176.300 -0.009 0.000 1.044 45 R CA 0.129 56.213 56.100 -0.025 0.000 1.151 45 R CB 0.175 30.466 30.300 -0.015 0.000 1.037 45 R HN 0.601 nan 8.270 nan 0.000 0.478 46 N N -0.917 117.784 118.700 0.002 0.000 2.265 46 N HA 0.113 4.852 4.740 -0.002 0.000 0.300 46 N C -0.999 174.512 175.510 0.001 0.000 1.148 46 N CA -0.535 52.516 53.050 0.001 0.000 0.772 46 N CB 2.173 40.661 38.487 0.002 0.000 1.434 46 N HN 0.379 nan 8.380 nan 0.000 0.481 47 T N 0.176 114.729 114.554 -0.003 0.000 4.104 47 T HA 0.105 4.454 4.350 -0.002 0.000 0.285 47 T C -0.390 174.306 174.700 -0.005 0.000 1.346 47 T CA 0.362 62.461 62.100 -0.002 0.000 1.158 47 T CB -1.194 67.673 68.868 -0.003 0.000 1.290 47 T HN 0.643 nan 8.240 nan 0.000 0.975 48 D N 1.289 121.688 120.400 -0.002 0.000 4.260 48 D HA 0.123 4.762 4.640 -0.002 0.000 0.183 48 D C 1.269 177.574 176.300 0.008 0.000 1.037 48 D CA 0.726 54.723 54.000 -0.005 0.000 0.736 48 D CB -0.837 39.949 40.800 -0.023 0.000 1.647 48 D HN 0.542 nan 8.370 nan 0.000 0.561 49 G N 0.269 109.079 108.800 0.018 0.000 2.366 49 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.263 49 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.263 49 G C 0.635 175.567 174.900 0.052 0.000 0.986 49 G CA 1.068 46.188 45.100 0.033 0.000 0.632 49 G HN 0.995 nan 8.290 nan 0.000 0.555 50 S N -0.141 115.586 115.700 0.044 0.000 2.585 50 S HA 0.581 5.050 4.470 -0.002 0.000 0.273 50 S C -0.012 174.643 174.600 0.091 0.000 1.339 50 S CA 0.443 58.687 58.200 0.073 0.000 1.028 50 S CB 1.905 65.126 63.200 0.035 0.000 0.906 50 S HN 0.567 nan 8.310 nan 0.000 0.528 51 T N 1.739 116.398 114.554 0.175 0.000 2.921 51 T HA 0.405 4.754 4.350 -0.002 0.000 0.297 51 T C -1.527 173.287 174.700 0.190 0.000 1.013 51 T CA -0.789 61.374 62.100 0.104 0.000 0.990 51 T CB 1.332 70.242 68.868 0.070 0.000 1.023 51 T HN 0.560 nan 8.240 nan 0.000 0.447 52 D N 1.942 122.361 120.400 0.032 0.000 2.210 52 D HA 0.517 5.157 4.640 -0.002 0.000 0.249 52 D C -0.634 175.684 176.300 0.029 0.000 1.078 52 D CA 0.050 54.136 54.000 0.143 0.000 0.875 52 D CB 0.778 41.638 40.800 0.101 0.000 1.175 52 D HN 0.345 nan 8.370 nan 0.000 0.440 53 Y N 0.178 120.542 120.300 0.106 0.000 2.633 53 Y HA 0.581 5.130 4.550 -0.001 0.000 0.339 53 Y C 1.202 177.171 175.900 0.115 0.000 1.045 53 Y CA -0.810 57.351 58.100 0.101 0.000 1.098 53 Y CB 1.254 39.770 38.460 0.094 0.000 1.296 53 Y HN 0.603 nan 8.280 nan 0.000 0.494 54 G N -0.213 108.751 108.800 0.274 0.000 2.894 54 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.247 54 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.247 54 G C 0.620 175.625 174.900 0.176 0.000 1.442 54 G CA -0.311 44.914 45.100 0.208 0.000 0.897 54 G HN 0.698 nan 8.290 nan 0.000 0.550 55 V N 0.551 120.560 119.914 0.159 0.000 2.214 55 V HA -0.136 3.983 4.120 -0.002 0.000 0.247 55 V C 2.039 178.204 176.094 0.119 0.000 1.051 55 V CA 2.384 64.767 62.300 0.139 0.000 1.003 55 V CB -0.915 30.946 31.823 0.064 0.000 0.635 55 V HN 0.556 nan 8.190 nan 0.000 0.447 56 L N 1.387 122.668 121.223 0.096 0.000 2.410 56 L HA 0.128 4.467 4.340 -0.002 0.000 0.273 56 L C 0.621 177.663 176.870 0.287 0.000 1.152 56 L CA 0.036 54.959 54.840 0.139 0.000 0.855 56 L CB 0.364 42.491 42.059 0.113 0.000 1.129 56 L HN 0.307 nan 8.230 nan 0.000 0.463 57 Q N 4.653 124.663 119.800 0.351 0.000 3.223 57 Q HA 0.219 4.558 4.340 -0.002 0.000 0.299 57 Q C -0.265 175.906 176.000 0.285 0.000 1.385 57 Q CA 0.047 56.022 55.803 0.286 0.000 0.942 57 Q CB -0.412 28.463 28.738 0.229 0.000 1.748 57 Q HN 0.515 nan 8.270 nan 0.000 0.523 58 I N 1.638 122.384 120.570 0.295 0.000 2.587 58 I HA -0.080 4.089 4.170 -0.002 0.000 0.284 58 I C 1.027 177.307 176.117 0.271 0.000 1.134 58 I CA -0.043 61.397 61.300 0.234 0.000 1.410 58 I CB 0.126 38.253 38.000 0.211 0.000 1.392 58 I HN 0.161 nan 8.210 nan 0.000 0.545 59 N N 4.111 122.966 118.700 0.259 0.000 2.508 59 N HA 0.002 4.741 4.740 -0.002 0.000 0.264 59 N C 0.920 176.594 175.510 0.274 0.000 1.216 59 N CA 0.089 53.291 53.050 0.253 0.000 0.943 59 N CB 1.096 39.679 38.487 0.159 0.000 1.113 59 N HN 0.618 nan 8.380 nan 0.000 0.447 60 S N 2.097 117.927 115.700 0.217 0.000 2.593 60 S HA 0.139 4.608 4.470 -0.002 0.000 0.217 60 S C 1.487 176.155 174.600 0.113 0.000 0.966 60 S CA -0.087 58.203 58.200 0.150 0.000 0.914 60 S CB 0.370 63.673 63.200 0.172 0.000 0.776 60 S HN 0.536 nan 8.310 nan 0.000 0.523 61 R N 0.606 121.167 120.500 0.101 0.000 2.060 61 R HA 0.179 4.518 4.340 -0.002 0.000 0.206 61 R C 1.854 178.299 176.300 0.243 0.000 1.226 61 R CA 1.364 57.542 56.100 0.129 0.000 1.002 61 R CB -0.369 29.918 30.300 -0.023 0.000 0.791 61 R HN 0.487 nan 8.270 nan 0.000 0.489 62 W N 0.054 121.179 121.300 -0.291 0.000 2.260 62 W HA -0.279 4.380 4.660 -0.001 0.000 0.326 62 W C 2.006 178.176 176.519 -0.582 0.000 1.229 62 W CA 0.436 57.418 57.345 -0.605 0.000 1.190 62 W CB -0.754 28.012 29.460 -1.158 0.000 1.177 62 W HN 0.382 nan 8.180 nan 0.000 0.457 63 W N -0.723 120.727 121.300 0.251 0.000 2.611 63 W HA 0.147 4.806 4.660 -0.002 0.000 0.251 63 W C 0.796 177.349 176.519 0.055 0.000 1.265 63 W CA -0.185 57.229 57.345 0.115 0.000 1.295 63 W CB -0.982 28.533 29.460 0.091 0.000 1.129 63 W HN -0.279 nan 8.180 nan 0.000 0.630 64 c N 1.045 119.750 118.600 0.175 0.000 2.994 64 c HA 0.464 5.033 4.570 -0.002 0.000 0.304 64 c C -0.724 173.365 174.090 -0.003 0.000 1.273 64 c CA -0.968 55.403 56.329 0.070 0.000 1.537 64 c CB 1.143 43.674 42.510 0.035 0.000 2.001 64 c HN 0.210 nan 8.230 nan 0.000 0.471 65 N N 1.525 120.195 118.700 -0.049 0.000 2.399 65 N HA 0.329 5.068 4.740 -0.002 0.000 0.280 65 N C -0.692 174.764 175.510 -0.091 0.000 1.008 65 N CA -0.030 52.990 53.050 -0.049 0.000 0.894 65 N CB 1.530 40.001 38.487 -0.027 0.000 1.273 65 N HN 0.887 nan 8.380 nan 0.000 0.486 66 D N 2.603 122.961 120.400 -0.069 0.000 2.500 66 D HA 0.235 4.874 4.640 -0.002 0.000 0.217 66 D C 1.167 177.471 176.300 0.007 0.000 1.159 66 D CA 0.415 54.382 54.000 -0.055 0.000 0.828 66 D CB 0.440 41.214 40.800 -0.045 0.000 1.039 66 D HN 0.756 nan 8.370 nan 0.000 0.512 67 G N 1.734 110.539 108.800 0.009 0.000 4.890 67 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.221 67 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.221 67 G C 1.175 176.094 174.900 0.031 0.000 1.472 67 G CA -0.028 45.084 45.100 0.019 0.000 0.962 67 G HN 0.291 nan 8.290 nan 0.000 0.671 68 R N 1.796 122.323 120.500 0.046 0.000 2.395 68 R HA 0.162 4.501 4.340 -0.002 0.000 0.203 68 R C 0.054 176.387 176.300 0.055 0.000 1.076 68 R CA 1.060 57.191 56.100 0.051 0.000 1.059 68 R CB -0.336 30.001 30.300 0.062 0.000 0.860 68 R HN 0.381 nan 8.270 nan 0.000 0.476 69 T N 2.990 117.577 114.554 0.055 0.000 2.758 69 T HA 0.269 4.618 4.350 -0.002 0.000 0.285 69 T C -2.129 172.599 174.700 0.047 0.000 0.981 69 T CA -1.436 60.699 62.100 0.058 0.000 0.965 69 T CB 1.894 70.805 68.868 0.072 0.000 0.927 69 T HN 0.033 nan 8.240 nan 0.000 0.448 70 P HA 0.406 nan 4.420 nan 0.000 0.282 70 P C 0.685 178.018 177.300 0.056 0.000 1.249 70 P CA -0.132 62.992 63.100 0.040 0.000 0.806 70 P CB 1.007 32.727 31.700 0.032 0.000 0.984 71 G N 0.798 109.631 108.800 0.055 0.000 2.137 71 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.237 71 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.237 71 G C 0.318 175.281 174.900 0.106 0.000 1.002 71 G CA 0.174 45.325 45.100 0.086 0.000 0.702 71 G HN 0.791 nan 8.290 nan 0.000 0.515 72 S N -0.627 115.109 115.700 0.060 0.000 2.533 72 S HA 0.463 4.932 4.470 -0.002 0.000 0.282 72 S C 1.608 176.195 174.600 -0.022 0.000 1.304 72 S CA 0.499 58.725 58.200 0.044 0.000 1.063 72 S CB 0.465 63.679 63.200 0.024 0.000 0.881 72 S HN 0.496 nan 8.310 nan 0.000 0.493 73 R N 2.682 123.149 120.500 -0.055 0.000 2.344 73 R HA 0.188 4.527 4.340 -0.002 0.000 0.209 73 R C 0.265 176.478 176.300 -0.144 0.000 0.886 73 R CA -0.083 55.911 56.100 -0.177 0.000 1.040 73 R CB -0.145 29.914 30.300 -0.403 0.000 1.114 73 R HN 0.746 nan 8.270 nan 0.000 0.547 74 N N 1.753 120.408 118.700 -0.075 0.000 2.696 74 N HA -0.183 4.556 4.740 -0.002 0.000 0.271 74 N C 0.134 175.621 175.510 -0.038 0.000 0.997 74 N CA 0.185 53.215 53.050 -0.033 0.000 0.801 74 N CB -0.439 38.035 38.487 -0.021 0.000 0.913 74 N HN 0.121 nan 8.380 nan 0.000 0.557 75 L N -0.478 120.705 121.223 -0.067 0.000 2.201 75 L HA -0.022 4.317 4.340 -0.002 0.000 0.212 75 L C 2.315 179.251 176.870 0.110 0.000 1.105 75 L CA 1.071 55.895 54.840 -0.027 0.000 0.775 75 L CB -0.546 41.446 42.059 -0.112 0.000 0.913 75 L HN 0.556 nan 8.230 nan 0.000 0.440 76 c N -0.709 118.000 118.600 0.183 0.000 2.576 76 c HA 0.156 4.725 4.570 -0.002 0.000 0.267 76 c C 1.202 175.340 174.090 0.080 0.000 1.364 76 c CA -0.548 55.881 56.329 0.166 0.000 1.723 76 c CB -1.875 40.755 42.510 0.199 0.000 1.778 76 c HN 0.745 nan 8.230 nan 0.000 0.572 77 N N 0.328 119.059 118.700 0.051 0.000 2.642 77 N HA -0.216 4.523 4.740 -0.002 0.000 0.269 77 N C -1.109 174.413 175.510 0.020 0.000 1.073 77 N CA 0.557 53.619 53.050 0.021 0.000 0.748 77 N CB -0.899 37.596 38.487 0.013 0.000 0.894 77 N HN 0.549 nan 8.380 nan 0.000 0.548 78 I N 0.869 121.452 120.570 0.020 0.000 2.785 78 I HA 0.475 4.644 4.170 -0.002 0.000 0.293 78 I C -2.546 173.565 176.117 -0.010 0.000 1.446 78 I CA -1.710 59.597 61.300 0.011 0.000 1.028 78 I CB 2.151 40.166 38.000 0.024 0.000 1.349 78 I HN -0.025 nan 8.210 nan 0.000 0.438 79 P HA 0.204 nan 4.420 nan 0.000 0.285 79 P C 0.705 177.951 177.300 -0.090 0.000 1.259 79 P CA -0.105 62.965 63.100 -0.051 0.000 0.794 79 P CB 1.280 32.962 31.700 -0.031 0.000 0.940 80 c N 2.067 120.547 118.600 -0.200 0.000 2.385 80 c HA -0.187 4.382 4.570 -0.002 0.000 0.275 80 c C 2.870 176.850 174.090 -0.185 0.000 1.199 80 c CA 2.079 58.181 56.329 -0.378 0.000 1.782 80 c CB -1.920 39.974 42.510 -1.027 0.000 2.068 80 c HN 0.641 nan 8.230 nan 0.000 0.471 81 S N 1.385 117.033 115.700 -0.088 0.000 2.409 81 S HA -0.307 4.162 4.470 -0.002 0.000 0.237 81 S C 2.005 176.631 174.600 0.043 0.000 1.060 81 S CA 1.743 59.956 58.200 0.021 0.000 1.052 81 S CB -0.611 62.601 63.200 0.021 0.000 0.871 81 S HN 0.824 nan 8.310 nan 0.000 0.465 82 A N 1.042 123.874 122.820 0.020 0.000 2.121 82 A HA 0.140 4.459 4.320 -0.002 0.000 0.218 82 A C 1.851 179.473 177.584 0.064 0.000 1.154 82 A CA 0.801 52.861 52.037 0.039 0.000 0.679 82 A CB -0.585 18.429 19.000 0.023 0.000 0.795 82 A HN 0.532 nan 8.150 nan 0.000 0.458 83 L N -1.078 120.191 121.223 0.077 0.000 2.591 83 L HA 0.054 4.393 4.340 -0.002 0.000 0.228 83 L C 0.391 177.357 176.870 0.160 0.000 1.133 83 L CA 0.253 55.164 54.840 0.118 0.000 0.880 83 L CB -0.266 41.879 42.059 0.144 0.000 1.033 83 L HN 0.432 nan 8.230 nan 0.000 0.450 84 Q N 0.174 120.065 119.800 0.152 0.000 2.788 84 Q HA 0.341 4.680 4.340 -0.002 0.000 0.285 84 Q C -0.395 175.679 176.000 0.124 0.000 1.063 84 Q CA -0.083 55.813 55.803 0.155 0.000 0.958 84 Q CB 1.530 30.365 28.738 0.162 0.000 1.211 84 Q HN 0.122 nan 8.270 nan 0.000 0.478 85 S N -1.030 114.757 115.700 0.144 0.000 2.671 85 S HA 0.303 4.772 4.470 -0.002 0.000 0.277 85 S C 0.394 175.096 174.600 0.170 0.000 1.165 85 S CA -0.580 57.693 58.200 0.123 0.000 0.822 85 S CB 1.428 64.688 63.200 0.101 0.000 1.150 85 S HN 0.330 nan 8.310 nan 0.000 0.479 86 S N 1.720 117.479 115.700 0.098 0.000 2.584 86 S HA 0.043 4.512 4.470 -0.002 0.000 0.240 86 S C 0.170 174.921 174.600 0.250 0.000 0.975 86 S CA 0.734 58.977 58.200 0.072 0.000 0.949 86 S CB -0.718 62.492 63.200 0.015 0.000 0.761 86 S HN 0.761 nan 8.310 nan 0.000 0.536 87 D N 0.144 120.701 120.400 0.263 0.000 2.661 87 D HA 0.245 4.885 4.640 -0.002 0.000 0.228 87 D C -0.098 176.268 176.300 0.109 0.000 1.183 87 D CA -0.964 53.147 54.000 0.185 0.000 0.844 87 D CB 1.118 41.980 40.800 0.104 0.000 1.555 87 D HN 0.218 nan 8.370 nan 0.000 0.453 88 I N -1.948 118.604 120.570 -0.031 0.000 3.856 88 I HA 0.191 4.360 4.170 -0.002 0.000 0.333 88 I C 0.800 176.934 176.117 0.028 0.000 1.525 88 I CA -0.540 60.719 61.300 -0.068 0.000 1.173 88 I CB 0.202 38.050 38.000 -0.254 0.000 1.175 88 I HN 0.118 nan 8.210 nan 0.000 0.424 89 T N 1.618 116.255 114.554 0.138 0.000 2.652 89 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 89 T C 2.133 176.836 174.700 0.005 0.000 1.039 89 T CA 2.147 64.343 62.100 0.159 0.000 1.153 89 T CB -0.163 68.765 68.868 0.100 0.000 0.863 89 T HN 0.623 nan 8.240 nan 0.000 0.428 90 A N 1.249 124.076 122.820 0.012 0.000 2.015 90 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 90 A C 2.485 180.063 177.584 -0.010 0.000 1.163 90 A CA 1.835 53.871 52.037 -0.002 0.000 0.646 90 A CB -0.919 18.092 19.000 0.019 0.000 0.806 90 A HN 0.546 nan 8.150 nan 0.000 0.448 91 T N -0.340 114.207 114.554 -0.012 0.000 2.978 91 T HA 0.236 4.585 4.350 -0.002 0.000 0.262 91 T C 2.181 176.824 174.700 -0.095 0.000 1.063 91 T CA 0.947 63.035 62.100 -0.021 0.000 1.140 91 T CB -0.236 68.626 68.868 -0.011 0.000 0.886 91 T HN 0.512 nan 8.240 nan 0.000 0.470 92 A N 2.957 125.690 122.820 -0.144 0.000 1.841 92 A HA -0.115 4.204 4.320 -0.002 0.000 0.214 92 A C 2.296 179.689 177.584 -0.317 0.000 1.195 92 A CA 1.325 53.199 52.037 -0.273 0.000 0.611 92 A CB -0.673 18.201 19.000 -0.210 0.000 0.835 92 A HN 0.347 nan 8.150 nan 0.000 0.443 93 N N -0.209 118.358 118.700 -0.222 0.000 2.084 93 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 93 N C 1.778 177.196 175.510 -0.153 0.000 1.030 93 N CA 1.606 54.532 53.050 -0.207 0.000 0.849 93 N CB -1.151 37.249 38.487 -0.145 0.000 1.012 93 N HN 0.580 nan 8.380 nan 0.000 0.423 94 c N 1.092 119.639 118.600 -0.088 0.000 2.430 94 c HA 0.213 4.782 4.570 -0.002 0.000 0.288 94 c C 2.441 176.477 174.090 -0.091 0.000 1.448 94 c CA 0.720 57.029 56.329 -0.033 0.000 1.784 94 c CB -1.415 41.114 42.510 0.031 0.000 1.776 94 c HN 0.416 nan 8.230 nan 0.000 0.547 95 A N 0.033 122.779 122.820 -0.122 0.000 2.030 95 A HA 0.056 4.375 4.320 -0.002 0.000 0.215 95 A C 2.175 179.692 177.584 -0.112 0.000 1.164 95 A CA 0.789 52.810 52.037 -0.025 0.000 0.697 95 A CB -0.407 18.593 19.000 -0.001 0.000 0.827 95 A HN 0.692 nan 8.150 nan 0.000 0.457 96 K N 0.331 120.545 120.400 -0.310 0.000 2.103 96 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 96 K C 1.884 178.474 176.600 -0.017 0.000 1.048 96 K CA 1.608 57.664 56.287 -0.384 0.000 0.930 96 K CB -0.109 32.057 32.500 -0.556 0.000 0.716 96 K HN 0.397 nan 8.250 nan 0.000 0.444 97 K N 0.721 121.091 120.400 -0.049 0.000 2.031 97 K HA -0.026 4.293 4.320 -0.002 0.000 0.205 97 K C 2.089 178.583 176.600 -0.177 0.000 1.049 97 K CA 1.113 57.412 56.287 0.021 0.000 0.939 97 K CB -0.083 32.523 32.500 0.177 0.000 0.717 97 K HN 0.097 nan 8.250 nan 0.000 0.438 98 I N 0.617 120.817 120.570 -0.616 0.000 2.151 98 I HA -0.262 3.908 4.170 -0.002 0.000 0.243 98 I C 2.378 178.312 176.117 -0.303 0.000 1.080 98 I CA 1.142 61.906 61.300 -0.895 0.000 1.339 98 I CB -0.564 36.764 38.000 -1.121 0.000 1.039 98 I HN 0.009 nan 8.210 nan 0.000 0.409 99 V N 0.306 120.232 119.914 0.019 0.000 2.970 99 V HA -0.103 4.016 4.120 -0.002 0.000 0.260 99 V C 1.823 178.002 176.094 0.142 0.000 1.100 99 V CA 1.657 64.091 62.300 0.224 0.000 1.122 99 V CB -0.099 32.079 31.823 0.591 0.000 0.721 99 V HN 0.350 nan 8.190 nan 0.000 0.483 100 S N 0.013 115.790 115.700 0.128 0.000 2.679 100 S HA 0.091 4.560 4.470 -0.002 0.000 0.233 100 S C 0.884 175.547 174.600 0.105 0.000 0.951 100 S CA 0.483 58.752 58.200 0.114 0.000 0.973 100 S CB -0.047 63.242 63.200 0.148 0.000 0.778 100 S HN 0.748 nan 8.310 nan 0.000 0.477 101 D N 0.555 121.016 120.400 0.102 0.000 2.431 101 D HA 0.378 5.017 4.640 -0.002 0.000 0.213 101 D C 1.072 177.440 176.300 0.114 0.000 1.130 101 D CA 0.563 54.657 54.000 0.158 0.000 0.834 101 D CB 0.227 41.202 40.800 0.291 0.000 0.985 101 D HN 0.401 nan 8.370 nan 0.000 0.504 102 G N 0.263 109.105 108.800 0.071 0.000 1.894 102 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.076 102 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.076 102 G C -0.727 174.199 174.900 0.042 0.000 0.954 102 G CA -0.655 44.479 45.100 0.056 0.000 1.214 102 G HN 0.166 nan 8.290 nan 0.000 0.409 103 N N 2.694 121.420 118.700 0.044 0.000 2.431 103 N HA 0.343 5.082 4.740 -0.002 0.000 0.265 103 N C 1.617 177.157 175.510 0.050 0.000 1.184 103 N CA 1.185 54.264 53.050 0.048 0.000 0.943 103 N CB 0.812 39.329 38.487 0.050 0.000 1.080 103 N HN 0.938 nan 8.380 nan 0.000 0.477 104 G N 3.696 112.540 108.800 0.073 0.000 3.993 104 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.231 104 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.231 104 G C 1.080 176.067 174.900 0.145 0.000 0.886 104 G CA 0.885 46.069 45.100 0.140 0.000 0.729 104 G HN 0.689 nan 8.290 nan 0.000 1.434 105 M N 0.822 120.414 119.600 -0.014 0.000 2.561 105 M HA 0.139 4.618 4.480 -0.002 0.000 0.238 105 M C 1.550 177.733 176.300 -0.195 0.000 1.131 105 M CA -0.011 55.053 55.300 -0.394 0.000 1.046 105 M CB 0.120 31.631 32.600 -1.815 0.000 1.532 105 M HN 0.245 nan 8.290 nan 0.000 0.497 106 N N 0.726 119.396 118.700 -0.051 0.000 2.635 106 N HA -0.036 4.703 4.740 -0.002 0.000 0.191 106 N C 1.359 176.894 175.510 0.042 0.000 1.155 106 N CA 0.726 53.837 53.050 0.101 0.000 0.927 106 N CB -0.213 38.339 38.487 0.108 0.000 0.976 106 N HN 0.330 nan 8.380 nan 0.000 0.448 107 A N -0.701 122.084 122.820 -0.057 0.000 2.066 107 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 107 A C 0.400 177.801 177.584 -0.304 0.000 1.157 107 A CA 0.370 52.239 52.037 -0.279 0.000 0.670 107 A CB -0.081 18.546 19.000 -0.621 0.000 0.804 107 A HN 0.281 nan 8.150 nan 0.000 0.453 108 W N 0.191 121.469 121.300 -0.036 0.000 2.351 108 W HA 0.344 5.003 4.660 -0.002 0.000 0.320 108 W C 1.072 177.632 176.519 0.069 0.000 0.947 108 W CA -0.988 56.364 57.345 0.012 0.000 1.565 108 W CB 0.762 30.218 29.460 -0.005 0.000 1.409 108 W HN 0.065 nan 8.180 nan 0.000 0.399 109 V N 4.258 124.291 119.914 0.198 0.000 2.313 109 V HA -0.387 3.732 4.120 -0.002 0.000 0.253 109 V C 2.066 178.201 176.094 0.068 0.000 1.070 109 V CA 3.230 65.597 62.300 0.113 0.000 1.057 109 V CB -0.343 31.510 31.823 0.049 0.000 0.653 109 V HN 0.515 nan 8.190 nan 0.000 0.450 110 A N -1.532 121.336 122.820 0.081 0.000 1.933 110 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 110 A C 1.932 179.466 177.584 -0.082 0.000 1.175 110 A CA 2.006 54.013 52.037 -0.050 0.000 0.628 110 A CB -1.076 17.968 19.000 0.072 0.000 0.814 110 A HN 0.900 nan 8.150 nan 0.000 0.444 111 W N 0.350 121.590 121.300 -0.101 0.000 2.381 111 W HA -0.136 4.524 4.660 -0.001 0.000 0.301 111 W C 2.432 178.850 176.519 -0.167 0.000 1.205 111 W CA 1.805 59.048 57.345 -0.170 0.000 1.285 111 W CB -0.093 29.267 29.460 -0.166 0.000 1.133 111 W HN 0.289 nan 8.180 nan 0.000 0.521 112 R N 0.579 121.224 120.500 0.243 0.000 2.081 112 R HA -0.175 4.164 4.340 -0.002 0.000 0.235 112 R C 2.192 178.409 176.300 -0.139 0.000 1.131 112 R CA 1.522 57.689 56.100 0.112 0.000 0.960 112 R CB -0.218 30.191 30.300 0.181 0.000 0.856 112 R HN -0.043 nan 8.270 nan 0.000 0.436 113 K N -0.520 119.778 120.400 -0.171 0.000 2.031 113 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 113 K C 1.724 178.209 176.600 -0.191 0.000 1.049 113 K CA 1.377 57.534 56.287 -0.217 0.000 0.939 113 K CB -0.182 32.120 32.500 -0.328 0.000 0.717 113 K HN 0.385 nan 8.250 nan 0.000 0.438 114 H N -2.106 116.716 119.070 -0.413 0.000 2.652 114 H HA 0.204 4.759 4.556 -0.001 0.000 0.274 114 H C 1.280 176.172 175.328 -0.726 0.000 1.021 114 H CA -0.392 55.269 56.048 -0.645 0.000 1.187 114 H CB 0.175 29.226 29.762 -1.187 0.000 1.505 114 H HN 0.082 nan 8.280 nan 0.000 0.530 115 c N -0.255 117.941 118.600 -0.672 0.000 3.276 115 c HA 0.140 4.709 4.570 -0.002 0.000 0.512 115 c C 0.919 174.408 174.090 -1.001 0.000 1.376 115 c CA -0.451 55.364 56.329 -0.857 0.000 2.319 115 c CB 0.310 42.136 42.510 -1.140 0.000 3.330 115 c HN 0.204 nan 8.230 nan 0.000 0.596 116 K N 1.538 121.218 120.400 -1.200 0.000 2.367 116 K HA 0.360 4.679 4.320 -0.002 0.000 0.275 116 K C 0.938 177.290 176.600 -0.413 0.000 1.125 116 K CA 1.204 56.935 56.287 -0.925 0.000 1.133 116 K CB -0.772 31.428 32.500 -0.499 0.000 0.875 116 K HN 0.699 nan 8.250 nan 0.000 0.467 117 G N 2.246 110.869 108.800 -0.296 0.000 2.195 117 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.224 117 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.224 117 G C 0.296 175.123 174.900 -0.121 0.000 0.990 117 G CA 0.276 45.288 45.100 -0.147 0.000 0.639 117 G HN 1.018 nan 8.290 nan 0.000 0.514 118 T N -1.772 112.688 114.554 -0.156 0.000 2.810 118 T HA 0.529 4.878 4.350 -0.002 0.000 0.277 118 T C 0.002 174.679 174.700 -0.038 0.000 0.973 118 T CA 0.446 62.493 62.100 -0.087 0.000 0.949 118 T CB 1.825 70.645 68.868 -0.080 0.000 1.075 118 T HN 0.097 nan 8.240 nan 0.000 0.537 119 D N 0.857 121.252 120.400 -0.008 0.000 2.558 119 D HA 0.198 4.837 4.640 -0.002 0.000 0.221 119 D C 1.650 177.992 176.300 0.071 0.000 1.143 119 D CA -0.193 53.818 54.000 0.020 0.000 1.010 119 D CB -0.281 40.522 40.800 0.006 0.000 1.068 119 D HN 0.537 nan 8.370 nan 0.000 0.511 120 V N 1.943 121.922 119.914 0.108 0.000 2.636 120 V HA -0.326 3.793 4.120 -0.002 0.000 0.258 120 V C 2.152 178.403 176.094 0.262 0.000 1.092 120 V CA 1.406 63.853 62.300 0.244 0.000 1.110 120 V CB -0.678 31.234 31.823 0.148 0.000 0.685 120 V HN 0.327 nan 8.190 nan 0.000 0.481 121 R N 1.216 121.803 120.500 0.145 0.000 2.140 121 R HA -0.170 4.170 4.340 -0.002 0.000 0.250 121 R C 2.407 178.774 176.300 0.111 0.000 1.150 121 R CA 2.384 58.555 56.100 0.118 0.000 0.966 121 R CB -1.255 29.087 30.300 0.070 0.000 0.869 121 R HN 0.741 nan 8.270 nan 0.000 0.445 122 V N -2.563 117.383 119.914 0.053 0.000 2.317 122 V HA -0.258 3.861 4.120 -0.002 0.000 0.251 122 V C 1.579 177.656 176.094 -0.028 0.000 1.065 122 V CA 1.833 64.099 62.300 -0.056 0.000 1.049 122 V CB -1.052 30.649 31.823 -0.203 0.000 0.651 122 V HN 0.393 nan 8.190 nan 0.000 0.450 123 W N 1.060 122.396 121.300 0.061 0.000 2.538 123 W HA 0.151 4.810 4.660 -0.001 0.000 0.254 123 W C 2.090 178.658 176.519 0.082 0.000 1.249 123 W CA 1.239 58.638 57.345 0.090 0.000 1.253 123 W CB -0.232 29.299 29.460 0.118 0.000 1.130 123 W HN 0.503 nan 8.180 nan 0.000 0.618 124 I N -2.825 117.900 120.570 0.258 0.000 4.327 124 I HA 0.287 4.456 4.170 -0.002 0.000 0.331 124 I C 0.776 176.957 176.117 0.107 0.000 1.348 124 I CA -0.502 60.900 61.300 0.170 0.000 1.152 124 I CB -0.332 37.753 38.000 0.141 0.000 1.151 124 I HN -0.416 nan 8.210 nan 0.000 0.410 125 K N 3.321 123.772 120.400 0.085 0.000 2.319 125 K HA 0.317 4.636 4.320 -0.002 0.000 0.277 125 K C 0.877 177.498 176.600 0.036 0.000 1.111 125 K CA 1.286 57.600 56.287 0.044 0.000 1.093 125 K CB -0.550 31.959 32.500 0.015 0.000 0.910 125 K HN 0.597 nan 8.250 nan 0.000 0.452 126 G N 2.624 111.446 108.800 0.037 0.000 2.336 126 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.194 126 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.194 126 G C -0.112 174.811 174.900 0.039 0.000 0.999 126 G CA -0.196 44.923 45.100 0.032 0.000 0.669 126 G HN 0.618 nan 8.290 nan 0.000 0.482 127 c N 2.121 120.751 118.600 0.050 0.000 2.464 127 c HA 0.646 5.215 4.570 -0.002 0.000 0.370 127 c C 1.006 175.118 174.090 0.036 0.000 1.267 127 c CA -0.663 55.694 56.329 0.047 0.000 1.781 127 c CB 0.139 42.684 42.510 0.059 0.000 2.431 127 c HN 0.517 nan 8.230 nan 0.000 0.556 128 R N 4.155 124.671 120.500 0.028 0.000 2.441 128 R HA 0.403 4.742 4.340 -0.002 0.000 0.300 128 R C -0.292 176.019 176.300 0.019 0.000 1.284 128 R CA 0.210 56.324 56.100 0.022 0.000 1.069 128 R CB -0.744 29.567 30.300 0.018 0.000 1.087 128 R HN 0.741 nan 8.270 nan 0.000 0.519 129 L N 0.000 121.236 121.223 0.021 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.849 54.840 0.016 0.000 0.813 129 L CB 0.000 42.073 42.059 0.023 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502