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 3pn9_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXSKLQQILT YLESEKLDVA VVSDPVTINY LTGFYSDPHE RQXFLFVLAD DATA SEQUENCE QEPLLFVPAL EVERASSTVS FPVVGYVDSE NPWQKIKHAL PQLDFKRVAV DATA SEQUENCE EFDNLILTKY HGLKTVFETA EFDNLTPRIQ RXRLIK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.007 0.000 1.274 0 A CA 0.000 52.042 52.037 0.008 0.000 0.836 0 A CB 0.000 19.005 19.000 0.007 0.000 0.831 3 K N 0.517 120.882 120.400 -0.058 0.000 2.113 3 K HA -0.006 4.315 4.320 0.001 0.000 0.208 3 K C 1.682 178.262 176.600 -0.033 0.000 1.047 3 K CA 1.987 58.231 56.287 -0.071 0.000 0.928 3 K CB -0.622 31.764 32.500 -0.189 0.000 0.716 3 K HN 0.556 nan 8.250 nan 0.000 0.446 4 L N 0.599 121.804 121.223 -0.029 0.000 2.156 4 L HA -0.171 4.170 4.340 0.001 0.000 0.208 4 L C 2.491 179.354 176.870 -0.012 0.000 1.095 4 L CA 1.086 55.910 54.840 -0.026 0.000 0.770 4 L CB -0.234 41.793 42.059 -0.054 0.000 0.914 4 L HN 0.200 nan 8.230 nan 0.000 0.439 5 Q N -0.446 119.352 119.800 -0.003 0.000 2.119 5 Q HA -0.232 4.108 4.340 0.001 0.000 0.201 5 Q C 2.297 178.311 176.000 0.024 0.000 0.972 5 Q CA 1.435 57.244 55.803 0.009 0.000 0.847 5 Q CB 0.018 28.763 28.738 0.010 0.000 0.903 5 Q HN 0.523 nan 8.270 nan 0.000 0.433 6 Q N -0.113 119.701 119.800 0.023 0.000 2.084 6 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 6 Q C 2.020 178.060 176.000 0.067 0.000 0.978 6 Q CA 0.951 56.777 55.803 0.038 0.000 0.844 6 Q CB -0.046 28.706 28.738 0.022 0.000 0.898 6 Q HN 0.401 nan 8.270 nan 0.000 0.426 7 I N 0.892 121.493 120.570 0.052 0.000 2.208 7 I HA -0.269 3.901 4.170 0.001 0.000 0.245 7 I C 2.281 178.478 176.117 0.134 0.000 1.097 7 I CA 1.394 62.753 61.300 0.098 0.000 1.363 7 I CB -1.052 36.988 38.000 0.066 0.000 1.051 7 I HN 0.293 nan 8.210 nan 0.000 0.413 8 L N 0.234 121.501 121.223 0.072 0.000 2.083 8 L HA -0.207 4.134 4.340 0.001 0.000 0.209 8 L C 2.583 179.488 176.870 0.058 0.000 1.083 8 L CA 1.514 56.386 54.840 0.055 0.000 0.752 8 L CB -0.938 41.137 42.059 0.027 0.000 0.899 8 L HN 0.261 nan 8.230 nan 0.000 0.433 9 T N -1.284 113.313 114.554 0.071 0.000 2.746 9 T HA -0.254 4.097 4.350 0.001 0.000 0.267 9 T C 1.683 176.434 174.700 0.086 0.000 1.039 9 T CA 1.391 63.529 62.100 0.064 0.000 1.142 9 T CB -0.371 68.537 68.868 0.067 0.000 0.866 9 T HN 0.321 nan 8.240 nan 0.000 0.444 10 Y N 1.902 122.200 120.300 -0.003 0.000 2.181 10 Y HA -0.050 4.501 4.550 0.001 0.000 0.288 10 Y C 1.935 177.829 175.900 -0.010 0.000 1.146 10 Y CA 1.022 59.118 58.100 -0.005 0.000 1.164 10 Y CB -0.546 37.913 38.460 -0.001 0.000 0.982 10 Y HN 0.133 nan 8.280 nan 0.000 0.515 11 L N -0.023 121.171 121.223 -0.048 0.000 2.083 11 L HA -0.187 4.154 4.340 0.001 0.000 0.209 11 L C 2.569 179.349 176.870 -0.150 0.000 1.083 11 L CA 1.713 56.467 54.840 -0.144 0.000 0.752 11 L CB -0.659 41.387 42.059 -0.021 0.000 0.899 11 L HN 0.288 nan 8.230 nan 0.000 0.433 12 E N 0.541 120.690 120.200 -0.085 0.000 2.038 12 E HA -0.238 4.113 4.350 0.001 0.000 0.195 12 E C 2.310 178.847 176.600 -0.105 0.000 1.000 12 E CA 1.905 58.260 56.400 -0.076 0.000 0.803 12 E CB 0.071 29.748 29.700 -0.038 0.000 0.750 12 E HN 0.538 nan 8.360 nan 0.000 0.448 13 S N 0.522 116.151 115.700 -0.118 0.000 2.399 13 S HA -0.106 4.364 4.470 0.001 0.000 0.231 13 S C 1.504 176.000 174.600 -0.175 0.000 1.022 13 S CA 0.860 58.990 58.200 -0.117 0.000 0.983 13 S CB -0.101 63.055 63.200 -0.073 0.000 0.803 13 S HN 0.217 nan 8.310 nan 0.000 0.480 14 E N 1.287 121.302 120.200 -0.309 0.000 2.489 14 E HA 0.128 4.478 4.350 0.001 0.000 0.193 14 E C -0.177 176.302 176.600 -0.202 0.000 1.057 14 E CA 0.005 56.221 56.400 -0.306 0.000 0.866 14 E CB -0.212 29.161 29.700 -0.545 0.000 0.916 14 E HN 0.632 nan 8.360 nan 0.000 0.500 15 K N 0.540 120.846 120.400 -0.157 0.000 3.035 15 K HA -0.186 4.134 4.320 0.001 0.000 0.262 15 K C -0.281 176.250 176.600 -0.115 0.000 1.024 15 K CA 0.279 56.498 56.287 -0.113 0.000 0.748 15 K CB -1.837 30.611 32.500 -0.088 0.000 1.247 15 K HN 0.151 nan 8.250 nan 0.000 0.482 16 L N 0.785 121.926 121.223 -0.136 0.000 2.312 16 L HA 0.134 4.474 4.340 0.001 0.000 0.281 16 L C 1.436 178.265 176.870 -0.069 0.000 1.070 16 L CA -0.504 54.268 54.840 -0.113 0.000 0.805 16 L CB 0.905 42.888 42.059 -0.127 0.000 1.174 16 L HN 0.092 nan 8.230 nan 0.000 0.434 17 D N 1.361 121.732 120.400 -0.048 0.000 2.194 17 D HA 0.014 4.654 4.640 0.001 0.000 0.204 17 D C 0.209 176.564 176.300 0.092 0.000 0.964 17 D CA 1.072 55.087 54.000 0.024 0.000 0.846 17 D CB 0.859 41.700 40.800 0.068 0.000 0.962 17 D HN 0.203 nan 8.370 nan 0.000 0.490 18 V N -0.684 119.239 119.914 0.014 0.000 3.108 18 V HA 0.564 4.685 4.120 0.001 0.000 0.287 18 V C -1.973 174.114 176.094 -0.012 0.000 1.436 18 V CA -0.843 61.477 62.300 0.032 0.000 1.001 18 V CB 2.032 33.862 31.823 0.011 0.000 1.141 18 V HN 0.040 nan 8.190 nan 0.000 0.443 19 A N 4.899 127.753 122.820 0.056 0.000 2.304 19 A HA 0.846 5.167 4.320 0.001 0.000 0.323 19 A C -0.946 176.678 177.584 0.066 0.000 1.195 19 A CA -0.518 51.559 52.037 0.067 0.000 0.826 19 A CB 1.602 20.664 19.000 0.104 0.000 1.184 19 A HN 1.280 nan 8.150 nan 0.000 0.496 20 V N 3.784 123.729 119.914 0.051 0.000 2.328 20 V HA 0.305 4.425 4.120 0.001 0.000 0.278 20 V C -0.210 175.913 176.094 0.048 0.000 1.021 20 V CA -0.470 61.814 62.300 -0.026 0.000 0.838 20 V CB 1.256 33.083 31.823 0.006 0.000 0.999 20 V HN 0.613 nan 8.190 nan 0.000 0.447 21 V N 4.793 124.727 119.914 0.034 0.000 2.383 21 V HA 0.295 4.415 4.120 0.001 0.000 0.275 21 V C 1.031 177.226 176.094 0.168 0.000 1.036 21 V CA 0.348 62.711 62.300 0.105 0.000 0.889 21 V CB 1.325 33.205 31.823 0.095 0.000 0.985 21 V HN 1.022 nan 8.190 nan 0.000 0.459 22 S N 1.423 117.240 115.700 0.194 0.000 2.505 22 S HA 0.113 4.583 4.470 0.001 0.000 0.216 22 S C 0.459 175.079 174.600 0.033 0.000 1.018 22 S CA -0.209 58.075 58.200 0.140 0.000 0.911 22 S CB 0.208 63.580 63.200 0.286 0.000 0.818 22 S HN 0.684 nan 8.310 nan 0.000 0.497 23 D N 2.912 123.352 120.400 0.067 0.000 2.295 23 D HA 0.368 5.008 4.640 0.001 0.000 0.248 23 D C -1.980 174.352 176.300 0.053 0.000 1.154 23 D CA -2.231 51.798 54.000 0.048 0.000 0.857 23 D CB 1.765 42.602 40.800 0.061 0.000 1.117 23 D HN -0.054 nan 8.370 nan 0.000 0.468 24 P HA -0.145 nan 4.420 nan 0.000 0.218 24 P C 1.489 178.889 177.300 0.166 0.000 1.148 24 P CA 0.553 63.661 63.100 0.014 0.000 0.822 24 P CB 0.450 32.088 31.700 -0.105 0.000 0.784 25 V N -0.784 119.238 119.914 0.181 0.000 2.427 25 V HA -0.208 3.913 4.120 0.001 0.000 0.248 25 V C 2.188 178.378 176.094 0.159 0.000 1.051 25 V CA 2.421 64.826 62.300 0.175 0.000 1.048 25 V CB -1.629 30.244 31.823 0.084 0.000 0.666 25 V HN 0.206 nan 8.190 nan 0.000 0.456 26 T N 0.125 114.759 114.554 0.133 0.000 2.812 26 T HA -0.042 4.308 4.350 0.001 0.000 0.264 26 T C 1.861 176.695 174.700 0.223 0.000 1.042 26 T CA 1.411 63.611 62.100 0.167 0.000 1.140 26 T CB -0.210 68.729 68.868 0.118 0.000 0.870 26 T HN 0.317 nan 8.240 nan 0.000 0.445 27 I N 1.787 122.467 120.570 0.184 0.000 2.208 27 I HA -0.204 3.966 4.170 0.001 0.000 0.245 27 I C 2.617 178.873 176.117 0.232 0.000 1.097 27 I CA 1.127 62.549 61.300 0.203 0.000 1.363 27 I CB -0.331 37.782 38.000 0.189 0.000 1.051 27 I HN 0.215 nan 8.210 nan 0.000 0.413 28 N N 0.551 119.393 118.700 0.237 0.000 2.142 28 N HA -0.277 4.463 4.740 0.001 0.000 0.186 28 N C 1.961 177.594 175.510 0.205 0.000 1.023 28 N CA 1.398 54.586 53.050 0.230 0.000 0.852 28 N CB -0.417 38.227 38.487 0.262 0.000 0.998 28 N HN 0.329 nan 8.380 nan 0.000 0.424 29 Y N 0.901 121.254 120.300 0.088 0.000 2.139 29 Y HA -0.146 4.405 4.550 0.001 0.000 0.282 29 Y C 1.763 177.706 175.900 0.072 0.000 1.179 29 Y CA 1.730 59.866 58.100 0.060 0.000 1.161 29 Y CB -0.332 38.153 38.460 0.040 0.000 0.970 29 Y HN 0.152 nan 8.280 nan 0.000 0.511 30 L N -1.011 120.224 121.223 0.020 0.000 2.446 30 L HA -0.002 4.338 4.340 0.001 0.000 0.219 30 L C 1.828 178.710 176.870 0.020 0.000 1.116 30 L CA 1.421 56.221 54.840 -0.068 0.000 0.844 30 L CB -0.286 41.810 42.059 0.061 0.000 0.970 30 L HN 0.409 nan 8.230 nan 0.000 0.457 31 T N -6.631 107.991 114.554 0.113 0.000 3.028 31 T HA 0.259 4.609 4.350 0.001 0.000 0.262 31 T C 1.393 176.195 174.700 0.171 0.000 0.916 31 T CA 0.515 62.734 62.100 0.198 0.000 0.873 31 T CB 0.986 70.050 68.868 0.327 0.000 1.232 31 T HN 0.225 nan 8.240 nan 0.000 0.529 32 G N 1.523 110.411 108.800 0.147 0.000 2.184 32 G HA2 -0.247 3.713 3.960 0.001 0.000 0.264 32 G HA3 -0.247 3.713 3.960 0.001 0.000 0.264 32 G C -0.178 174.846 174.900 0.207 0.000 0.975 32 G CA 0.168 45.350 45.100 0.137 0.000 0.642 32 G HN 0.702 nan 8.290 nan 0.000 0.536 33 F N 1.841 121.845 119.950 0.090 0.000 2.371 33 F HA 0.680 5.207 4.527 0.001 0.000 0.363 33 F C -0.035 175.842 175.800 0.129 0.000 1.122 33 F CA -2.193 55.855 58.000 0.080 0.000 1.129 33 F CB 0.338 39.362 39.000 0.040 0.000 1.173 33 F HN 0.152 nan 8.300 nan 0.000 0.489 34 Y N 5.164 125.116 120.300 -0.580 0.000 2.330 34 Y HA 0.551 5.101 4.550 0.000 0.000 0.336 34 Y C -0.618 174.774 175.900 -0.847 0.000 1.036 34 Y CA -0.443 57.332 58.100 -0.541 0.000 1.125 34 Y CB 1.235 39.532 38.460 -0.271 0.000 1.194 34 Y HN 0.549 nan 8.280 nan 0.000 0.469 35 S N 4.594 119.435 115.700 -1.432 0.000 2.536 35 S HA 0.241 4.711 4.470 0.001 0.000 0.271 35 S C -2.020 171.961 174.600 -1.032 0.000 1.134 35 S CA -0.895 56.682 58.200 -1.037 0.000 0.897 35 S CB 0.970 63.832 63.200 -0.563 0.000 1.094 35 S HN 0.750 nan 8.310 nan 0.000 0.473 36 D N 4.116 124.081 120.400 -0.724 0.000 2.347 36 D HA 0.375 5.015 4.640 0.001 0.000 0.235 36 D C -1.272 174.771 176.300 -0.428 0.000 1.149 36 D CA -1.932 51.747 54.000 -0.536 0.000 0.850 36 D CB 1.544 42.084 40.800 -0.433 0.000 1.061 36 D HN 0.374 nan 8.370 nan 0.000 0.487 37 P HA -0.030 nan 4.420 nan 0.000 0.249 37 P C 0.417 177.674 177.300 -0.070 0.000 1.229 37 P CA 0.140 63.147 63.100 -0.155 0.000 0.788 37 P CB 0.267 31.901 31.700 -0.110 0.000 1.072 38 H N 1.582 120.624 119.070 -0.047 0.000 1.452 38 H HA -0.212 4.344 4.556 0.001 0.000 0.090 38 H C 1.490 176.816 175.328 -0.003 0.000 0.989 38 H CA 2.204 58.240 56.048 -0.019 0.000 1.901 38 H CB -1.668 28.084 29.762 -0.016 0.000 2.257 38 H HN 0.304 nan 8.280 nan 0.000 0.961 39 E N 3.745 124.043 120.200 0.163 0.000 2.481 39 E HA 0.050 4.400 4.350 0.001 0.000 0.195 39 E C 0.701 177.363 176.600 0.102 0.000 1.047 39 E CA 0.369 56.834 56.400 0.109 0.000 0.867 39 E CB 0.124 29.884 29.700 0.100 0.000 0.858 39 E HN 0.348 nan 8.360 nan 0.000 0.513 40 R N 0.898 121.455 120.500 0.094 0.000 2.637 40 R HA 0.187 4.527 4.340 0.001 0.000 0.269 40 R C 0.692 177.055 176.300 0.106 0.000 1.089 40 R CA -0.493 55.689 56.100 0.137 0.000 1.177 40 R CB 0.528 30.880 30.300 0.085 0.000 1.091 40 R HN 0.098 nan 8.270 nan 0.000 0.540 44 L N 3.075 124.329 121.223 0.052 0.000 2.282 44 L HA 0.731 5.072 4.340 0.001 0.000 0.288 44 L C -1.612 175.205 176.870 -0.089 0.000 1.033 44 L CA -0.173 54.724 54.840 0.095 0.000 0.807 44 L CB 0.477 42.631 42.059 0.159 0.000 1.209 44 L HN 0.395 nan 8.230 nan 0.000 0.423 45 F N 5.040 125.102 119.950 0.187 0.000 2.388 45 F HA 0.475 5.002 4.527 0.001 0.000 0.358 45 F C -0.056 175.771 175.800 0.044 0.000 1.122 45 F CA -0.757 57.312 58.000 0.116 0.000 1.056 45 F CB 1.641 40.705 39.000 0.107 0.000 1.155 45 F HN 0.113 nan 8.300 nan 0.000 0.461 46 V N 5.886 125.899 119.914 0.165 0.000 2.348 46 V HA 0.315 4.435 4.120 0.001 0.000 0.270 46 V C 0.085 176.242 176.094 0.105 0.000 1.037 46 V CA -0.547 61.797 62.300 0.073 0.000 0.872 46 V CB 0.700 32.543 31.823 0.034 0.000 1.002 46 V HN 0.561 nan 8.190 nan 0.000 0.464 47 L N 3.383 124.662 121.223 0.094 0.000 2.360 47 L HA 0.581 4.921 4.340 0.001 0.000 0.271 47 L C 1.570 178.481 176.870 0.068 0.000 1.057 47 L CA -0.198 54.713 54.840 0.119 0.000 0.803 47 L CB 1.408 43.552 42.059 0.142 0.000 1.207 47 L HN 0.635 nan 8.230 nan 0.000 0.445 48 A N 0.516 123.372 122.820 0.061 0.000 1.873 48 A HA -0.106 4.214 4.320 0.001 0.000 0.215 48 A C 1.166 178.758 177.584 0.014 0.000 1.186 48 A CA 1.457 53.508 52.037 0.024 0.000 0.616 48 A CB -0.194 18.806 19.000 -0.000 0.000 0.823 48 A HN 0.812 nan 8.150 nan 0.000 0.442 49 D N -1.054 119.354 120.400 0.015 0.000 2.559 49 D HA 0.274 4.915 4.640 0.001 0.000 0.234 49 D C 0.041 176.349 176.300 0.015 0.000 1.226 49 D CA 0.226 54.230 54.000 0.006 0.000 0.830 49 D CB 0.497 41.293 40.800 -0.007 0.000 1.028 49 D HN 0.577 nan 8.370 nan 0.000 0.492 50 Q N -0.100 119.714 119.800 0.023 0.000 2.702 50 Q HA 0.162 4.502 4.340 0.001 0.000 0.289 50 Q C -1.225 174.790 176.000 0.026 0.000 0.923 50 Q CA -0.632 55.190 55.803 0.032 0.000 0.787 50 Q CB 1.961 30.728 28.738 0.048 0.000 1.476 50 Q HN -0.110 nan 8.270 nan 0.000 0.402 51 E N 1.679 121.901 120.200 0.036 0.000 2.404 51 E HA 0.166 4.517 4.350 0.001 0.000 0.261 51 E C -2.169 174.416 176.600 -0.024 0.000 1.074 51 E CA -1.411 54.999 56.400 0.017 0.000 0.917 51 E CB 0.496 30.252 29.700 0.094 0.000 0.965 51 E HN 0.325 nan 8.360 nan 0.000 0.433 52 P HA 0.049 nan 4.420 nan 0.000 0.273 52 P C -1.094 176.228 177.300 0.037 0.000 1.250 52 P CA -0.229 62.707 63.100 -0.273 0.000 0.793 52 P CB 0.435 31.574 31.700 -0.934 0.000 1.011 53 L N 1.177 122.541 121.223 0.236 0.000 2.404 53 L HA 0.499 4.840 4.340 0.001 0.000 0.272 53 L C -1.555 175.649 176.870 0.556 0.000 0.980 53 L CA -0.864 54.234 54.840 0.429 0.000 0.836 53 L CB 1.308 43.568 42.059 0.336 0.000 1.238 53 L HN 0.081 nan 8.230 nan 0.000 0.408 54 L N 5.503 127.070 121.223 0.574 0.000 2.260 54 L HA 0.509 4.849 4.340 0.001 0.000 0.289 54 L C -1.339 175.765 176.870 0.390 0.000 1.057 54 L CA 0.212 55.318 54.840 0.444 0.000 0.811 54 L CB 0.674 42.904 42.059 0.284 0.000 1.184 54 L HN 0.632 nan 8.230 nan 0.000 0.429 55 F N 7.020 127.156 119.950 0.311 0.000 2.411 55 F HA 0.677 5.204 4.527 0.000 0.000 0.352 55 F C -0.529 175.395 175.800 0.207 0.000 1.123 55 F CA -0.471 57.701 58.000 0.287 0.000 1.044 55 F CB 1.240 40.518 39.000 0.464 0.000 1.135 55 F HN 0.431 nan 8.300 nan 0.000 0.461 56 V N 3.422 123.122 119.914 -0.357 0.000 3.130 56 V HA 0.731 4.852 4.120 0.001 0.000 0.310 56 V C -2.961 172.963 176.094 -0.282 0.000 1.158 56 V CA -2.995 59.189 62.300 -0.193 0.000 1.029 56 V CB 1.664 33.424 31.823 -0.105 0.000 1.057 56 V HN 0.581 nan 8.190 nan 0.000 0.436 57 P HA 0.271 nan 4.420 nan 0.000 0.269 57 P C 0.796 177.911 177.300 -0.309 0.000 1.215 57 P CA 0.645 63.521 63.100 -0.374 0.000 0.780 57 P CB 0.870 32.416 31.700 -0.258 0.000 0.898 58 A N 2.876 125.474 122.820 -0.370 0.000 1.917 58 A HA -0.204 4.116 4.320 0.001 0.000 0.219 58 A C 1.944 179.434 177.584 -0.156 0.000 1.182 58 A CA 1.747 53.648 52.037 -0.226 0.000 0.633 58 A CB -1.658 17.216 19.000 -0.209 0.000 0.819 58 A HN 0.567 nan 8.150 nan 0.000 0.448 59 L N -0.602 120.533 121.223 -0.147 0.000 2.353 59 L HA -0.138 4.203 4.340 0.001 0.000 0.220 59 L C 1.893 178.733 176.870 -0.051 0.000 1.133 59 L CA 0.947 55.734 54.840 -0.087 0.000 0.798 59 L CB -0.227 41.789 42.059 -0.072 0.000 0.922 59 L HN 0.332 nan 8.230 nan 0.000 0.445 60 E N -0.999 119.170 120.200 -0.051 0.000 2.474 60 E HA 0.014 4.365 4.350 0.001 0.000 0.195 60 E C 2.196 178.765 176.600 -0.051 0.000 1.039 60 E CA 0.242 56.659 56.400 0.027 0.000 0.881 60 E CB 0.356 30.131 29.700 0.125 0.000 0.970 60 E HN 0.241 nan 8.360 nan 0.000 0.486 61 V N 1.465 121.317 119.914 -0.103 0.000 2.343 61 V HA -0.258 3.862 4.120 0.001 0.000 0.247 61 V C 2.468 178.484 176.094 -0.130 0.000 1.051 61 V CA 2.113 64.328 62.300 -0.142 0.000 1.036 61 V CB -0.266 31.486 31.823 -0.119 0.000 0.654 61 V HN 0.304 nan 8.190 nan 0.000 0.451 62 E N 0.143 120.295 120.200 -0.080 0.000 2.031 62 E HA -0.267 4.083 4.350 0.001 0.000 0.193 62 E C 2.485 179.051 176.600 -0.057 0.000 0.994 62 E CA 1.433 57.795 56.400 -0.063 0.000 0.800 62 E CB -0.136 29.542 29.700 -0.036 0.000 0.752 62 E HN 0.439 nan 8.360 nan 0.000 0.447 63 R N -0.088 120.408 120.500 -0.008 0.000 2.096 63 R HA -0.129 4.211 4.340 0.001 0.000 0.235 63 R C 2.231 178.517 176.300 -0.023 0.000 1.127 63 R CA 1.206 57.344 56.100 0.063 0.000 0.968 63 R CB -0.224 30.189 30.300 0.188 0.000 0.861 63 R HN 0.215 nan 8.270 nan 0.000 0.440 64 A N -0.059 122.572 122.820 -0.316 0.000 1.877 64 A HA -0.133 4.188 4.320 0.001 0.000 0.216 64 A C 2.180 179.484 177.584 -0.467 0.000 1.186 64 A CA 1.857 53.375 52.037 -0.866 0.000 0.620 64 A CB -0.652 17.664 19.000 -1.139 0.000 0.822 64 A HN 0.375 nan 8.150 nan 0.000 0.443 65 S N 0.079 115.596 115.700 -0.305 0.000 2.400 65 S HA -0.148 4.322 4.470 0.001 0.000 0.232 65 S C 2.130 176.629 174.600 -0.168 0.000 1.025 65 S CA 1.769 59.837 58.200 -0.220 0.000 0.993 65 S CB -0.327 62.786 63.200 -0.146 0.000 0.808 65 S HN 0.885 nan 8.310 nan 0.000 0.478 66 S N -0.273 115.354 115.700 -0.121 0.000 2.575 66 S HA 0.115 4.585 4.470 0.001 0.000 0.215 66 S C 1.361 175.927 174.600 -0.057 0.000 0.966 66 S CA 0.357 58.514 58.200 -0.072 0.000 0.911 66 S CB -0.063 63.116 63.200 -0.035 0.000 0.780 66 S HN 0.348 nan 8.310 nan 0.000 0.514 67 T N 1.851 116.357 114.554 -0.080 0.000 3.010 67 T HA 0.271 4.621 4.350 0.001 0.000 0.252 67 T C 0.711 175.358 174.700 -0.088 0.000 1.047 67 T CA 0.819 62.908 62.100 -0.018 0.000 1.140 67 T CB 0.197 69.141 68.868 0.127 0.000 0.885 67 T HN 0.554 nan 8.240 nan 0.000 0.464 68 V N 0.247 120.014 119.914 -0.243 0.000 2.919 68 V HA 0.781 4.901 4.120 0.001 0.000 0.316 68 V C 0.657 176.514 176.094 -0.395 0.000 1.077 68 V CA -0.375 61.694 62.300 -0.385 0.000 0.977 68 V CB 2.101 33.406 31.823 -0.864 0.000 1.039 68 V HN 0.174 nan 8.190 nan 0.000 0.441 69 S N 1.293 116.808 115.700 -0.308 0.000 2.539 69 S HA 0.334 4.804 4.470 0.001 0.000 0.221 69 S C 0.345 174.900 174.600 -0.075 0.000 0.987 69 S CA -0.210 57.909 58.200 -0.136 0.000 0.929 69 S CB -0.620 62.576 63.200 -0.006 0.000 0.832 69 S HN 1.031 nan 8.310 nan 0.000 0.492 70 F N 1.118 121.079 119.950 0.019 0.000 2.375 70 F HA 0.833 5.361 4.527 0.001 0.000 0.317 70 F C -2.937 172.879 175.800 0.026 0.000 1.124 70 F CA -3.356 54.662 58.000 0.031 0.000 1.050 70 F CB -1.229 37.800 39.000 0.049 0.000 1.314 70 F HN -0.240 nan 8.300 nan 0.000 0.511 71 P HA 0.156 nan 4.420 nan 0.000 0.264 71 P C -0.931 176.448 177.300 0.132 0.000 1.193 71 P CA -0.079 63.105 63.100 0.140 0.000 0.763 71 P CB 0.920 32.728 31.700 0.180 0.000 0.810 72 V N 4.736 124.662 119.914 0.020 0.000 2.495 72 V HA 0.382 4.502 4.120 0.001 0.000 0.298 72 V C 0.071 176.184 176.094 0.031 0.000 1.031 72 V CA -0.584 61.712 62.300 -0.008 0.000 0.871 72 V CB 2.279 34.013 31.823 -0.148 0.000 0.988 72 V HN 0.214 nan 8.190 nan 0.000 0.432 73 V N 3.358 123.319 119.914 0.078 0.000 2.604 73 V HA 0.837 4.957 4.120 0.001 0.000 0.305 73 V C 0.520 176.537 176.094 -0.128 0.000 1.043 73 V CA -0.240 62.103 62.300 0.072 0.000 0.888 73 V CB 2.004 33.975 31.823 0.247 0.000 0.995 73 V HN 0.974 nan 8.190 nan 0.000 0.429 74 G N 2.812 111.523 108.800 -0.148 0.000 2.489 74 G HA2 0.744 4.704 3.960 0.001 0.000 0.327 74 G HA3 0.744 4.704 3.960 0.001 0.000 0.327 74 G C -1.462 173.345 174.900 -0.154 0.000 1.189 74 G CA -0.580 44.369 45.100 -0.252 0.000 0.962 74 G HN 0.882 nan 8.290 nan 0.000 0.486 75 Y N -0.623 119.456 120.300 -0.368 0.000 2.524 75 Y HA 0.718 5.268 4.550 0.000 0.000 0.347 75 Y C -0.231 175.599 175.900 -0.118 0.000 1.005 75 Y CA -1.561 56.437 58.100 -0.169 0.000 1.025 75 Y CB 1.532 39.953 38.460 -0.067 0.000 1.275 75 Y HN 0.642 nan 8.280 nan 0.000 0.460 76 V N -0.570 119.244 119.914 -0.167 0.000 3.109 76 V HA 0.394 4.514 4.120 0.001 0.000 0.317 76 V C 0.257 176.236 176.094 -0.193 0.000 1.074 76 V CA -0.450 61.698 62.300 -0.253 0.000 1.033 76 V CB 1.566 33.327 31.823 -0.103 0.000 1.111 76 V HN 0.932 nan 8.190 nan 0.000 0.458 77 D N 1.103 121.403 120.400 -0.167 0.000 2.218 77 D HA -0.112 4.528 4.640 0.001 0.000 0.204 77 D C 2.222 178.554 176.300 0.053 0.000 0.976 77 D CA 1.981 55.951 54.000 -0.050 0.000 0.853 77 D CB -0.100 40.670 40.800 -0.050 0.000 0.939 77 D HN 0.891 nan 8.370 nan 0.000 0.481 78 S N -0.544 115.179 115.700 0.038 0.000 2.522 78 S HA 0.005 4.476 4.470 0.001 0.000 0.227 78 S C 0.774 175.432 174.600 0.096 0.000 0.986 78 S CA -0.074 58.162 58.200 0.060 0.000 0.929 78 S CB 0.041 63.263 63.200 0.037 0.000 0.769 78 S HN 0.153 nan 8.310 nan 0.000 0.529 79 E N 2.107 122.394 120.200 0.146 0.000 2.319 79 E HA 0.221 4.571 4.350 0.001 0.000 0.268 79 E C -0.468 176.232 176.600 0.166 0.000 1.050 79 E CA -0.585 55.916 56.400 0.169 0.000 0.878 79 E CB 0.432 30.266 29.700 0.224 0.000 1.066 79 E HN 0.236 nan 8.360 nan 0.000 0.406 80 N N 3.088 121.837 118.700 0.081 0.000 2.408 80 N HA 0.067 4.807 4.740 0.001 0.000 0.257 80 N C -1.802 173.610 175.510 -0.163 0.000 1.064 80 N CA -1.705 51.343 53.050 -0.002 0.000 0.952 80 N CB 1.083 39.596 38.487 0.042 0.000 1.093 80 N HN 0.262 nan 8.380 nan 0.000 0.490 81 P HA -0.087 nan 4.420 nan 0.000 0.219 81 P C 0.902 177.770 177.300 -0.719 0.000 1.150 81 P CA 1.130 63.764 63.100 -0.778 0.000 0.814 81 P CB 0.024 30.905 31.700 -1.365 0.000 0.787 82 W N 0.431 121.596 121.300 -0.225 0.000 2.381 82 W HA -0.061 4.599 4.660 0.000 0.000 0.301 82 W C 2.705 179.024 176.519 -0.334 0.000 1.205 82 W CA 0.118 57.292 57.345 -0.284 0.000 1.285 82 W CB -1.218 28.122 29.460 -0.200 0.000 1.133 82 W HN -0.067 nan 8.180 nan 0.000 0.521 83 Q N 0.866 120.620 119.800 -0.078 0.000 2.119 83 Q HA -0.169 4.171 4.340 0.001 0.000 0.201 83 Q C 1.929 177.738 176.000 -0.319 0.000 0.972 83 Q CA 1.416 57.072 55.803 -0.245 0.000 0.847 83 Q CB -0.578 28.084 28.738 -0.126 0.000 0.903 83 Q HN 0.317 nan 8.270 nan 0.000 0.433 84 K N 0.505 120.811 120.400 -0.157 0.000 2.103 84 K HA -0.020 4.301 4.320 0.001 0.000 0.204 84 K C 2.005 178.522 176.600 -0.139 0.000 1.052 84 K CA 0.570 56.846 56.287 -0.017 0.000 0.945 84 K CB -0.108 32.508 32.500 0.194 0.000 0.722 84 K HN 0.073 nan 8.250 nan 0.000 0.443 85 I N 0.815 121.111 120.570 -0.456 0.000 2.179 85 I HA -0.274 3.896 4.170 0.001 0.000 0.242 85 I C 2.409 178.245 176.117 -0.469 0.000 1.088 85 I CA 1.269 62.185 61.300 -0.641 0.000 1.357 85 I CB -0.169 37.343 38.000 -0.812 0.000 1.051 85 I HN 0.176 nan 8.210 nan 0.000 0.409 86 K N 0.193 120.327 120.400 -0.444 0.000 2.097 86 K HA -0.212 4.109 4.320 0.001 0.000 0.206 86 K C 1.981 178.462 176.600 -0.199 0.000 1.049 86 K CA 1.682 57.733 56.287 -0.394 0.000 0.933 86 K CB -0.129 32.125 32.500 -0.411 0.000 0.717 86 K HN 0.501 nan 8.250 nan 0.000 0.442 87 H N -1.315 117.693 119.070 -0.104 0.000 2.470 87 H HA 0.070 4.626 4.556 0.001 0.000 0.289 87 H C 1.858 177.167 175.328 -0.031 0.000 1.033 87 H CA 0.527 56.549 56.048 -0.044 0.000 1.331 87 H CB 0.271 30.025 29.762 -0.013 0.000 1.414 87 H HN 0.299 nan 8.280 nan 0.000 0.545 88 A N 1.033 123.886 122.820 0.055 0.000 2.016 88 A HA 0.049 4.370 4.320 0.001 0.000 0.217 88 A C 1.061 178.646 177.584 0.002 0.000 1.162 88 A CA 0.271 52.338 52.037 0.050 0.000 0.662 88 A CB -0.278 18.779 19.000 0.094 0.000 0.812 88 A HN 0.156 nan 8.150 nan 0.000 0.450 89 L N 0.863 122.033 121.223 -0.088 0.000 2.453 89 L HA 0.237 4.577 4.340 0.001 0.000 0.261 89 L C -1.943 174.977 176.870 0.083 0.000 1.179 89 L CA -2.118 52.687 54.840 -0.058 0.000 0.813 89 L CB 0.326 42.270 42.059 -0.192 0.000 1.110 89 L HN 0.107 nan 8.230 nan 0.000 0.466 90 P HA -0.043 nan 4.420 nan 0.000 0.267 90 P C -1.084 176.309 177.300 0.156 0.000 1.200 90 P CA -0.217 62.959 63.100 0.127 0.000 0.772 90 P CB 0.374 32.134 31.700 0.100 0.000 0.855 91 Q N 1.956 121.799 119.800 0.072 0.000 3.179 91 Q HA 0.207 4.547 4.340 0.001 0.000 0.328 91 Q C 0.382 176.354 176.000 -0.047 0.000 1.336 91 Q CA 0.056 55.894 55.803 0.059 0.000 0.939 91 Q CB -0.750 28.013 28.738 0.041 0.000 1.658 91 Q HN 0.484 nan 8.270 nan 0.000 0.486 92 L N -0.128 120.969 121.223 -0.209 0.000 2.469 92 L HA 0.257 4.598 4.340 0.001 0.000 0.253 92 L C 0.632 177.223 176.870 -0.465 0.000 1.143 92 L CA -0.743 53.806 54.840 -0.485 0.000 0.804 92 L CB 0.447 41.973 42.059 -0.888 0.000 1.214 92 L HN 0.074 nan 8.230 nan 0.000 0.476 93 D N 0.402 120.570 120.400 -0.387 0.000 2.441 93 D HA 0.212 4.853 4.640 0.001 0.000 0.221 93 D C -0.953 175.185 176.300 -0.269 0.000 1.156 93 D CA -0.262 53.613 54.000 -0.209 0.000 0.896 93 D CB 0.023 40.749 40.800 -0.123 0.000 1.028 93 D HN 0.064 nan 8.370 nan 0.000 0.509 94 F N 3.282 123.240 119.950 0.013 0.000 2.439 94 F HA 0.265 4.793 4.527 0.001 0.000 0.356 94 F C 1.805 177.545 175.800 -0.100 0.000 1.161 94 F CA -0.295 57.674 58.000 -0.053 0.000 1.151 94 F CB 1.107 40.100 39.000 -0.011 0.000 1.222 94 F HN 0.248 nan 8.300 nan 0.000 0.558 95 K N 2.183 122.580 120.400 -0.004 0.000 2.276 95 K HA 0.219 4.539 4.320 0.001 0.000 0.198 95 K C 0.397 176.942 176.600 -0.092 0.000 1.052 95 K CA 0.407 56.672 56.287 -0.035 0.000 0.984 95 K CB 0.525 32.999 32.500 -0.044 0.000 0.836 95 K HN 0.470 nan 8.250 nan 0.000 0.490 96 R N 0.901 121.328 120.500 -0.121 0.000 2.538 96 R HA 0.398 4.738 4.340 0.001 0.000 0.292 96 R C -1.459 174.692 176.300 -0.248 0.000 1.008 96 R CA -0.454 55.544 56.100 -0.170 0.000 0.896 96 R CB 2.518 32.752 30.300 -0.110 0.000 1.187 96 R HN -0.176 nan 8.270 nan 0.000 0.440 97 V N 1.727 121.409 119.914 -0.387 0.000 2.735 97 V HA 0.710 4.830 4.120 0.001 0.000 0.310 97 V C -0.542 175.427 176.094 -0.208 0.000 1.061 97 V CA -0.848 61.179 62.300 -0.455 0.000 0.913 97 V CB 2.026 33.258 31.823 -0.984 0.000 1.005 97 V HN 0.892 nan 8.190 nan 0.000 0.428 98 A N 3.888 126.667 122.820 -0.069 0.000 2.317 98 A HA 0.924 5.244 4.320 0.001 0.000 0.327 98 A C -0.528 177.145 177.584 0.148 0.000 1.178 98 A CA -0.488 51.590 52.037 0.068 0.000 0.817 98 A CB 1.504 20.563 19.000 0.097 0.000 1.189 98 A HN 1.401 nan 8.150 nan 0.000 0.489 99 V N -0.176 119.906 119.914 0.280 0.000 3.074 99 V HA 0.635 4.755 4.120 0.001 0.000 0.314 99 V C -0.432 175.843 176.094 0.302 0.000 1.117 99 V CA -1.006 61.482 62.300 0.313 0.000 1.014 99 V CB 1.688 33.767 31.823 0.426 0.000 1.057 99 V HN 0.839 nan 8.190 nan 0.000 0.438 100 E N 1.663 122.012 120.200 0.248 0.000 2.003 100 E HA 0.281 4.631 4.350 0.001 0.000 0.279 100 E C -0.197 176.579 176.600 0.294 0.000 1.132 100 E CA -0.304 56.217 56.400 0.202 0.000 0.888 100 E CB 0.608 30.389 29.700 0.135 0.000 1.056 100 E HN 0.647 nan 8.360 nan 0.000 0.399 101 F N 1.517 121.478 119.950 0.019 0.000 2.216 101 F HA -0.147 4.381 4.527 0.001 0.000 0.300 101 F C 1.558 177.343 175.800 -0.025 0.000 1.085 101 F CA 1.019 59.007 58.000 -0.020 0.000 1.326 101 F CB -0.053 38.932 39.000 -0.025 0.000 1.027 101 F HN 0.401 nan 8.300 nan 0.000 0.497 102 D N -1.275 119.231 120.400 0.177 0.000 2.349 102 D HA -0.069 4.572 4.640 0.001 0.000 0.224 102 D C 1.999 178.334 176.300 0.059 0.000 1.029 102 D CA 0.412 54.465 54.000 0.089 0.000 0.879 102 D CB -0.144 40.690 40.800 0.057 0.000 0.906 102 D HN 0.335 nan 8.370 nan 0.000 0.528 103 N N -0.080 118.665 118.700 0.075 0.000 2.474 103 N HA -0.041 4.699 4.740 0.001 0.000 0.224 103 N C 0.221 175.766 175.510 0.059 0.000 1.092 103 N CA -0.287 52.799 53.050 0.059 0.000 0.844 103 N CB 0.668 39.196 38.487 0.069 0.000 1.381 103 N HN 0.004 nan 8.380 nan 0.000 0.458 104 L N 3.843 125.112 121.223 0.077 0.000 2.500 104 L HA 0.255 4.595 4.340 0.001 0.000 0.272 104 L C 0.415 177.288 176.870 0.005 0.000 1.149 104 L CA -0.109 54.781 54.840 0.083 0.000 0.897 104 L CB 0.014 42.139 42.059 0.110 0.000 1.178 104 L HN 0.121 nan 8.230 nan 0.000 0.473 105 I N 1.830 122.419 120.570 0.031 0.000 2.764 105 I HA 0.141 4.312 4.170 0.001 0.000 0.294 105 I C 1.071 177.157 176.117 -0.051 0.000 1.045 105 I CA -0.699 60.593 61.300 -0.012 0.000 1.340 105 I CB 0.713 38.726 38.000 0.023 0.000 1.436 105 I HN 0.607 nan 8.210 nan 0.000 0.567 106 L N 1.951 123.107 121.223 -0.112 0.000 2.127 106 L HA -0.151 4.190 4.340 0.001 0.000 0.211 106 L C 2.511 179.210 176.870 -0.286 0.000 1.089 106 L CA 1.582 56.280 54.840 -0.237 0.000 0.757 106 L CB -0.622 41.319 42.059 -0.195 0.000 0.899 106 L HN 0.868 nan 8.230 nan 0.000 0.434 107 T N -0.482 114.033 114.554 -0.065 0.000 2.746 107 T HA -0.189 4.161 4.350 0.001 0.000 0.267 107 T C 1.896 176.598 174.700 0.003 0.000 1.039 107 T CA 1.278 63.397 62.100 0.031 0.000 1.142 107 T CB -0.005 68.939 68.868 0.126 0.000 0.866 107 T HN 0.328 nan 8.240 nan 0.000 0.444 108 K N -0.258 120.196 120.400 0.090 0.000 2.167 108 K HA -0.011 4.309 4.320 0.001 0.000 0.203 108 K C 2.088 178.678 176.600 -0.017 0.000 1.052 108 K CA 0.748 57.166 56.287 0.218 0.000 0.956 108 K CB -0.225 32.540 32.500 0.442 0.000 0.735 108 K HN 0.333 nan 8.250 nan 0.000 0.451 109 Y N 1.874 122.026 120.300 -0.247 0.000 2.145 109 Y HA -0.257 4.293 4.550 0.000 0.000 0.286 109 Y C 1.884 177.522 175.900 -0.437 0.000 1.145 109 Y CA 1.689 59.554 58.100 -0.391 0.000 1.148 109 Y CB -0.585 37.576 38.460 -0.499 0.000 0.981 109 Y HN 0.168 nan 8.280 nan 0.000 0.507 110 H N -1.268 117.548 119.070 -0.423 0.000 2.387 110 H HA -0.075 4.481 4.556 0.000 0.000 0.299 110 H C 2.401 177.307 175.328 -0.704 0.000 1.090 110 H CA 0.657 56.377 56.048 -0.547 0.000 1.332 110 H CB -0.490 29.070 29.762 -0.336 0.000 1.386 110 H HN 0.503 nan 8.280 nan 0.000 0.516 111 G N 0.920 109.187 108.800 -0.888 0.000 2.459 111 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 111 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 111 G C 1.589 175.773 174.900 -1.195 0.000 1.183 111 G CA 0.865 44.763 45.100 -2.003 0.000 0.776 111 G HN 0.246 nan 8.290 nan 0.000 0.552 112 L N 0.101 120.910 121.223 -0.689 0.000 2.191 112 L HA -0.042 4.298 4.340 0.001 0.000 0.212 112 L C 2.800 179.596 176.870 -0.123 0.000 1.103 112 L CA 0.954 55.652 54.840 -0.237 0.000 0.769 112 L CB -0.244 41.871 42.059 0.094 0.000 0.908 112 L HN 0.164 nan 8.230 nan 0.000 0.438 113 K N -0.709 119.519 120.400 -0.287 0.000 2.362 113 K HA -0.082 4.239 4.320 0.001 0.000 0.200 113 K C 1.946 178.450 176.600 -0.160 0.000 1.046 113 K CA 1.101 57.291 56.287 -0.161 0.000 0.952 113 K CB -0.111 32.169 32.500 -0.368 0.000 0.753 113 K HN 0.267 nan 8.250 nan 0.000 0.466 114 T N 0.697 115.084 114.554 -0.279 0.000 2.942 114 T HA -0.031 4.319 4.350 0.001 0.000 0.265 114 T C 1.914 176.473 174.700 -0.236 0.000 1.062 114 T CA 0.605 62.564 62.100 -0.234 0.000 1.139 114 T CB 0.170 68.864 68.868 -0.291 0.000 0.883 114 T HN -0.066 nan 8.240 nan 0.000 0.468 115 V N 0.254 119.955 119.914 -0.354 0.000 2.407 115 V HA 0.096 4.216 4.120 0.001 0.000 0.245 115 V C 0.434 176.141 176.094 -0.645 0.000 1.041 115 V CA 1.086 63.026 62.300 -0.601 0.000 1.040 115 V CB -0.338 30.905 31.823 -0.966 0.000 0.671 115 V HN 0.368 nan 8.190 nan 0.000 0.455 116 F N 0.284 120.194 119.950 -0.066 0.000 2.366 116 F HA 0.430 4.958 4.527 0.001 0.000 0.357 116 F C 1.160 176.979 175.800 0.031 0.000 1.107 116 F CA -0.987 56.992 58.000 -0.035 0.000 1.208 116 F CB 0.142 39.071 39.000 -0.118 0.000 1.464 116 F HN 0.040 nan 8.300 nan 0.000 0.501 117 E N 0.075 120.354 120.200 0.131 0.000 2.347 117 E HA -0.082 4.268 4.350 0.001 0.000 0.196 117 E C 1.228 177.889 176.600 0.102 0.000 1.008 117 E CA 1.313 57.761 56.400 0.081 0.000 0.852 117 E CB 0.176 29.893 29.700 0.028 0.000 0.783 117 E HN 0.557 nan 8.360 nan 0.000 0.505 118 T N -2.563 112.064 114.554 0.122 0.000 3.231 118 T HA 0.529 4.880 4.350 0.001 0.000 0.292 118 T C 0.257 175.005 174.700 0.081 0.000 1.001 118 T CA -0.366 61.789 62.100 0.092 0.000 0.920 118 T CB 0.649 69.554 68.868 0.062 0.000 1.140 118 T HN 0.064 nan 8.240 nan 0.000 0.525 119 A N 2.041 124.905 122.820 0.072 0.000 2.313 119 A HA 0.615 4.935 4.320 0.001 0.000 0.261 119 A C 0.347 177.900 177.584 -0.052 0.000 1.090 119 A CA -0.815 51.162 52.037 -0.099 0.000 0.807 119 A CB 0.345 19.104 19.000 -0.402 0.000 1.055 119 A HN 0.715 nan 8.150 nan 0.000 0.492 120 E N -0.084 120.062 120.200 -0.092 0.000 2.222 120 E HA 0.608 4.959 4.350 0.001 0.000 0.272 120 E C -1.730 174.835 176.600 -0.059 0.000 0.982 120 E CA -0.480 55.960 56.400 0.067 0.000 0.842 120 E CB 1.126 30.870 29.700 0.073 0.000 1.144 120 E HN 0.352 nan 8.360 nan 0.000 0.397 121 F N 1.547 121.584 119.950 0.144 0.000 2.426 121 F HA 0.318 4.846 4.527 0.001 0.000 0.348 121 F C -0.139 175.814 175.800 0.254 0.000 1.124 121 F CA -0.655 57.461 58.000 0.193 0.000 1.008 121 F CB 1.470 40.639 39.000 0.282 0.000 1.139 121 F HN 0.421 nan 8.300 nan 0.000 0.452 122 D N 0.958 121.515 120.400 0.262 0.000 2.385 122 D HA 0.173 4.814 4.640 0.001 0.000 0.254 122 D C -0.570 175.696 176.300 -0.056 0.000 1.053 122 D CA -0.490 53.570 54.000 0.100 0.000 0.992 122 D CB 0.858 41.662 40.800 0.007 0.000 1.145 122 D HN 0.252 nan 8.370 nan 0.000 0.523 123 N N 0.996 119.380 118.700 -0.525 0.000 2.422 123 N HA 0.102 4.843 4.740 0.001 0.000 0.266 123 N C 0.090 175.431 175.510 -0.282 0.000 1.007 123 N CA -0.328 52.192 53.050 -0.883 0.000 0.941 123 N CB 0.992 38.603 38.487 -1.459 0.000 1.115 123 N HN 0.259 nan 8.380 nan 0.000 0.492 124 L N 3.435 124.595 121.223 -0.105 0.000 2.375 124 L HA 0.177 4.518 4.340 0.001 0.000 0.215 124 L C 1.639 178.467 176.870 -0.070 0.000 1.108 124 L CA 1.264 56.093 54.840 -0.018 0.000 0.830 124 L CB -0.531 41.558 42.059 0.051 0.000 0.959 124 L HN 0.576 nan 8.230 nan 0.000 0.457 125 T N 0.950 115.461 114.554 -0.072 0.000 2.720 125 T HA -0.090 4.260 4.350 0.001 0.000 0.268 125 T C -0.597 174.053 174.700 -0.083 0.000 1.037 125 T CA 1.991 64.059 62.100 -0.052 0.000 1.144 125 T CB -0.846 68.012 68.868 -0.016 0.000 0.864 125 T HN 0.287 nan 8.240 nan 0.000 0.444 126 P HA -0.008 nan 4.420 nan 0.000 0.219 126 P C 1.446 178.676 177.300 -0.116 0.000 1.150 126 P CA 0.915 63.961 63.100 -0.089 0.000 0.814 126 P CB 0.026 31.680 31.700 -0.077 0.000 0.787 127 R N 0.265 120.660 120.500 -0.175 0.000 2.081 127 R HA -0.090 4.251 4.340 0.001 0.000 0.235 127 R C 2.027 178.197 176.300 -0.217 0.000 1.131 127 R CA 1.590 57.514 56.100 -0.295 0.000 0.960 127 R CB -1.370 28.507 30.300 -0.705 0.000 0.856 127 R HN 0.061 nan 8.270 nan 0.000 0.436 128 I N 0.708 121.185 120.570 -0.156 0.000 2.315 128 I HA -0.199 3.972 4.170 0.001 0.000 0.248 128 I C 2.131 178.179 176.117 -0.115 0.000 1.117 128 I CA 1.356 62.602 61.300 -0.090 0.000 1.404 128 I CB -1.226 36.740 38.000 -0.056 0.000 1.071 128 I HN 0.352 nan 8.210 nan 0.000 0.419 129 Q N 0.213 119.944 119.800 -0.114 0.000 2.096 129 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 129 Q C 1.628 177.574 176.000 -0.090 0.000 0.982 129 Q CA 0.974 56.710 55.803 -0.112 0.000 0.850 129 Q CB -0.043 28.644 28.738 -0.084 0.000 0.901 129 Q HN 0.398 nan 8.270 nan 0.000 0.422 133 L N 1.005 122.221 121.223 -0.011 0.000 2.217 133 L HA 0.112 4.453 4.340 0.001 0.000 0.211 133 L C 0.634 177.512 176.870 0.013 0.000 1.107 133 L CA 1.176 56.013 54.840 -0.005 0.000 0.783 133 L CB -0.062 41.990 42.059 -0.010 0.000 0.919 133 L HN 0.064 nan 8.230 nan 0.000 0.442 134 I N 1.325 121.914 120.570 0.031 0.000 2.297 134 I HA 0.086 4.256 4.170 0.001 0.000 0.291 134 I C 0.529 176.679 176.117 0.055 0.000 1.033 134 I CA -0.603 60.719 61.300 0.037 0.000 1.253 134 I CB 0.798 38.818 38.000 0.034 0.000 1.396 134 I HN 0.052 nan 8.210 nan 0.000 0.476 135 K N 0.000 120.425 120.400 0.041 0.000 2.780 135 K HA 0.000 4.320 4.320 0.001 0.000 0.191 135 K CA 0.000 56.312 56.287 0.042 0.000 0.838 135 K CB 0.000 32.516 32.500 0.026 0.000 1.064 135 K HN 0.000 nan 8.250 nan 0.000 0.543