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 2d30_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSKQLIQEA IEARKQAYVP YSKFQVGAAL LTQDGKVYRG CNVENASYGL DATA SEQUENCE CNCAERTALF KAVSEGDKEF VAIAIVADTK RPVPPCGACR QVMVELCKQD DATA SEQUENCE TKVYLSNLHG DVQETTVGEL LPGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 N N -1.128 117.556 118.700 -0.027 0.000 4.397 2 N HA 0.162 4.901 4.740 -0.001 0.000 0.215 2 N C -0.326 175.096 175.510 -0.147 0.000 1.272 2 N CA -0.038 52.976 53.050 -0.061 0.000 0.813 2 N CB 0.464 38.914 38.487 -0.061 0.000 1.493 2 N HN 0.505 nan 8.380 nan 0.000 0.466 3 S N -0.428 115.100 115.700 -0.286 0.000 2.436 3 S HA -0.009 4.461 4.470 -0.001 0.000 0.228 3 S C 1.149 175.479 174.600 -0.450 0.000 1.014 3 S CA 0.647 58.440 58.200 -0.678 0.000 0.950 3 S CB -0.333 62.100 63.200 -1.279 0.000 0.784 3 S HN 0.575 nan 8.310 nan 0.000 0.504 4 K N 0.717 120.959 120.400 -0.263 0.000 2.217 4 K HA 0.021 4.340 4.320 -0.001 0.000 0.202 4 K C 2.358 178.884 176.600 -0.123 0.000 1.051 4 K CA 1.167 57.353 56.287 -0.168 0.000 0.952 4 K CB -0.141 32.292 32.500 -0.112 0.000 0.736 4 K HN 0.320 nan 8.250 nan 0.000 0.453 5 Q N 0.905 120.638 119.800 -0.112 0.000 2.137 5 Q HA -0.030 4.309 4.340 -0.001 0.000 0.198 5 Q C 1.800 177.760 176.000 -0.067 0.000 0.960 5 Q CA 0.983 56.742 55.803 -0.074 0.000 0.847 5 Q CB -0.064 28.641 28.738 -0.055 0.000 0.915 5 Q HN 0.165 nan 8.270 nan 0.000 0.448 6 L N -0.118 121.057 121.223 -0.080 0.000 2.201 6 L HA 0.041 4.380 4.340 -0.001 0.000 0.212 6 L C 1.882 178.728 176.870 -0.039 0.000 1.105 6 L CA 1.315 56.131 54.840 -0.040 0.000 0.775 6 L CB -0.285 41.776 42.059 0.004 0.000 0.913 6 L HN 0.322 nan 8.230 nan 0.000 0.440 7 I N -1.512 119.012 120.570 -0.078 0.000 2.252 7 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 7 I C 2.392 178.479 176.117 -0.050 0.000 1.102 7 I CA 0.609 61.874 61.300 -0.058 0.000 1.385 7 I CB -0.223 37.725 38.000 -0.086 0.000 1.064 7 I HN 0.290 nan 8.210 nan 0.000 0.414 8 Q N 0.810 120.577 119.800 -0.055 0.000 2.084 8 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 8 Q C 2.059 178.035 176.000 -0.039 0.000 0.978 8 Q CA 1.585 57.361 55.803 -0.046 0.000 0.844 8 Q CB -0.204 28.507 28.738 -0.044 0.000 0.898 8 Q HN 0.464 nan 8.270 nan 0.000 0.426 9 E N -0.125 120.053 120.200 -0.036 0.000 2.077 9 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 9 E C 1.805 178.388 176.600 -0.028 0.000 0.989 9 E CA 1.147 57.529 56.400 -0.030 0.000 0.800 9 E CB -0.209 29.475 29.700 -0.026 0.000 0.746 9 E HN 0.356 nan 8.360 nan 0.000 0.452 10 A N 1.266 124.070 122.820 -0.027 0.000 1.933 10 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 10 A C 2.283 179.840 177.584 -0.044 0.000 1.175 10 A CA 0.922 52.940 52.037 -0.030 0.000 0.628 10 A CB -0.603 18.384 19.000 -0.023 0.000 0.814 10 A HN 0.143 nan 8.150 nan 0.000 0.444 11 I N -0.376 120.166 120.570 -0.047 0.000 2.226 11 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 11 I C 2.448 178.534 176.117 -0.051 0.000 1.100 11 I CA 1.256 62.522 61.300 -0.056 0.000 1.374 11 I CB -0.209 37.758 38.000 -0.054 0.000 1.057 11 I HN 0.269 nan 8.210 nan 0.000 0.413 12 E N 0.784 120.959 120.200 -0.041 0.000 2.072 12 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 12 E C 2.337 178.917 176.600 -0.033 0.000 0.985 12 E CA 1.387 57.766 56.400 -0.035 0.000 0.801 12 E CB -0.452 29.231 29.700 -0.029 0.000 0.750 12 E HN 0.481 nan 8.360 nan 0.000 0.452 13 A N 1.594 124.395 122.820 -0.031 0.000 1.940 13 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 13 A C 2.227 179.790 177.584 -0.035 0.000 1.176 13 A CA 1.984 54.005 52.037 -0.026 0.000 0.631 13 A CB -0.602 18.383 19.000 -0.024 0.000 0.814 13 A HN 0.208 nan 8.150 nan 0.000 0.446 14 R N 0.012 120.480 120.500 -0.053 0.000 2.152 14 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 14 R C 1.842 178.102 176.300 -0.067 0.000 1.117 14 R CA 1.722 57.777 56.100 -0.074 0.000 0.981 14 R CB -0.262 29.976 30.300 -0.104 0.000 0.870 14 R HN 0.514 nan 8.270 nan 0.000 0.451 15 K N -0.064 120.304 120.400 -0.052 0.000 2.211 15 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 15 K C 1.587 178.173 176.600 -0.024 0.000 1.047 15 K CA 1.088 57.350 56.287 -0.041 0.000 0.935 15 K CB 0.128 32.608 32.500 -0.034 0.000 0.728 15 K HN 0.252 nan 8.250 nan 0.000 0.452 16 Q N -0.120 119.671 119.800 -0.015 0.000 2.403 16 Q HA 0.153 4.492 4.340 -0.001 0.000 0.203 16 Q C 0.178 176.193 176.000 0.025 0.000 0.932 16 Q CA 0.077 55.884 55.803 0.006 0.000 0.945 16 Q CB 0.225 28.968 28.738 0.009 0.000 1.045 16 Q HN 0.198 nan 8.270 nan 0.000 0.511 17 A N 1.071 123.894 122.820 0.006 0.000 2.531 17 A HA 0.060 4.380 4.320 -0.001 0.000 0.236 17 A C -0.745 176.886 177.584 0.079 0.000 1.062 17 A CA 0.039 52.091 52.037 0.025 0.000 0.760 17 A CB -0.119 18.862 19.000 -0.030 0.000 0.995 17 A HN 0.346 nan 8.150 nan 0.000 0.501 18 Y N 2.901 123.186 120.300 -0.025 0.000 2.587 18 Y HA 0.458 5.008 4.550 -0.001 0.000 0.328 18 Y C 0.090 175.974 175.900 -0.028 0.000 0.980 18 Y CA -0.553 57.531 58.100 -0.027 0.000 1.272 18 Y CB 1.174 39.630 38.460 -0.007 0.000 1.094 18 Y HN 0.652 nan 8.280 nan 0.000 0.503 19 V N 4.947 124.639 119.914 -0.371 0.000 2.656 19 V HA 0.366 4.485 4.120 -0.001 0.000 0.312 19 V C -2.565 173.288 176.094 -0.402 0.000 1.181 19 V CA -1.111 61.018 62.300 -0.285 0.000 1.250 19 V CB 0.626 32.385 31.823 -0.108 0.000 1.468 19 V HN 0.602 nan 8.190 nan 0.000 0.651 20 P HA 0.042 nan 4.420 nan 0.000 0.241 20 P C 0.623 177.534 177.300 -0.649 0.000 1.191 20 P CA 1.041 63.706 63.100 -0.725 0.000 0.771 20 P CB 0.175 31.299 31.700 -0.960 0.000 0.929 21 Y N 0.452 120.657 120.300 -0.159 0.000 2.314 21 Y HA 0.007 4.556 4.550 -0.001 0.000 0.294 21 Y C 2.937 178.783 175.900 -0.090 0.000 1.139 21 Y CA 1.100 59.139 58.100 -0.102 0.000 1.162 21 Y CB -0.936 37.422 38.460 -0.170 0.000 1.121 21 Y HN -0.034 nan 8.280 nan 0.000 0.529 22 S N -0.311 115.396 115.700 0.012 0.000 2.436 22 S HA -0.029 4.441 4.470 -0.001 0.000 0.228 22 S C 1.209 175.841 174.600 0.055 0.000 1.014 22 S CA 0.910 59.122 58.200 0.020 0.000 0.950 22 S CB -0.134 63.081 63.200 0.026 0.000 0.784 22 S HN 0.291 nan 8.310 nan 0.000 0.504 23 K N -0.858 119.544 120.400 0.004 0.000 3.472 23 K HA -0.154 4.165 4.320 -0.001 0.000 0.315 23 K C -0.595 176.050 176.600 0.076 0.000 1.320 23 K CA 0.977 57.266 56.287 0.004 0.000 0.962 23 K CB -2.373 30.133 32.500 0.011 0.000 1.251 23 K HN 0.591 nan 8.250 nan 0.000 0.443 24 F N 2.510 122.423 119.950 -0.063 0.000 2.303 24 F HA 0.315 4.841 4.527 -0.001 0.000 0.368 24 F C 0.184 175.958 175.800 -0.044 0.000 1.105 24 F CA -0.547 57.425 58.000 -0.045 0.000 1.153 24 F CB 0.460 39.438 39.000 -0.036 0.000 1.362 24 F HN -0.033 nan 8.300 nan 0.000 0.511 25 Q N 4.091 123.656 119.800 -0.391 0.000 2.314 25 Q HA 0.491 4.831 4.340 -0.001 0.000 0.258 25 Q C -0.902 174.810 176.000 -0.480 0.000 0.954 25 Q CA -0.415 55.191 55.803 -0.328 0.000 0.890 25 Q CB 2.026 30.629 28.738 -0.225 0.000 1.210 25 Q HN 0.423 nan 8.270 nan 0.000 0.410 26 V N 1.105 120.856 119.914 -0.273 0.000 2.823 26 V HA 0.769 4.888 4.120 -0.001 0.000 0.312 26 V C 0.142 176.165 176.094 -0.118 0.000 1.072 26 V CA -0.805 61.369 62.300 -0.209 0.000 0.937 26 V CB 2.127 33.882 31.823 -0.113 0.000 1.013 26 V HN 0.888 nan 8.190 nan 0.000 0.430 27 G N 1.434 110.173 108.800 -0.101 0.000 2.519 27 G HA2 0.865 4.824 3.960 -0.001 0.000 0.307 27 G HA3 0.865 4.824 3.960 -0.001 0.000 0.307 27 G C -1.068 173.802 174.900 -0.050 0.000 1.266 27 G CA -0.274 44.786 45.100 -0.067 0.000 0.970 27 G HN 1.179 nan 8.290 nan 0.000 0.481 28 A N -0.483 122.312 122.820 -0.041 0.000 2.498 28 A HA 0.991 5.310 4.320 -0.001 0.000 0.298 28 A C -0.522 177.047 177.584 -0.025 0.000 1.075 28 A CA -0.190 51.825 52.037 -0.036 0.000 0.714 28 A CB 1.865 20.832 19.000 -0.055 0.000 1.299 28 A HN 2.210 nan 8.150 nan 0.000 0.407 29 A N 0.528 123.341 122.820 -0.012 0.000 2.455 29 A HA 0.711 5.031 4.320 -0.001 0.000 0.300 29 A C -1.644 175.944 177.584 0.007 0.000 1.040 29 A CA -0.364 51.674 52.037 0.002 0.000 0.697 29 A CB 1.304 20.306 19.000 0.003 0.000 1.265 29 A HN 1.716 nan 8.150 nan 0.000 0.407 30 L N 2.253 123.484 121.223 0.014 0.000 2.341 30 L HA 0.811 5.151 4.340 -0.001 0.000 0.278 30 L C -1.379 175.540 176.870 0.080 0.000 1.005 30 L CA -0.716 54.119 54.840 -0.008 0.000 0.818 30 L CB 1.702 43.685 42.059 -0.127 0.000 1.259 30 L HN 0.697 nan 8.230 nan 0.000 0.418 31 L N 4.442 125.730 121.223 0.108 0.000 2.313 31 L HA 0.666 5.006 4.340 -0.001 0.000 0.283 31 L C 0.068 177.086 176.870 0.248 0.000 1.013 31 L CA 0.062 54.989 54.840 0.145 0.000 0.816 31 L CB 1.685 43.812 42.059 0.114 0.000 1.236 31 L HN 0.844 nan 8.230 nan 0.000 0.419 32 T N 0.598 115.317 114.554 0.275 0.000 2.904 32 T HA 0.226 4.575 4.350 -0.001 0.000 0.290 32 T C 0.915 175.708 174.700 0.155 0.000 1.018 32 T CA -0.241 62.041 62.100 0.302 0.000 1.075 32 T CB 0.923 69.979 68.868 0.314 0.000 0.986 32 T HN 0.757 nan 8.240 nan 0.000 0.523 33 Q N 0.255 120.117 119.800 0.104 0.000 2.197 33 Q HA -0.209 4.130 4.340 -0.001 0.000 0.211 33 Q C 1.313 177.341 176.000 0.047 0.000 0.993 33 Q CA 2.201 58.037 55.803 0.054 0.000 0.883 33 Q CB -0.146 28.599 28.738 0.012 0.000 0.916 33 Q HN 0.706 nan 8.270 nan 0.000 0.418 34 D N -1.862 118.569 120.400 0.052 0.000 2.363 34 D HA 0.056 4.696 4.640 -0.001 0.000 0.220 34 D C 0.756 177.078 176.300 0.035 0.000 0.994 34 D CA 0.973 54.997 54.000 0.039 0.000 0.890 34 D CB 0.258 41.082 40.800 0.041 0.000 0.906 34 D HN 0.437 nan 8.370 nan 0.000 0.530 35 G N 1.229 110.058 108.800 0.048 0.000 2.137 35 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.237 35 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.237 35 G C 0.346 175.248 174.900 0.003 0.000 1.002 35 G CA 0.109 45.227 45.100 0.030 0.000 0.702 35 G HN 0.370 nan 8.290 nan 0.000 0.515 36 K N 0.211 120.614 120.400 0.005 0.000 2.249 36 K HA 0.583 4.903 4.320 -0.001 0.000 0.280 36 K C 0.230 176.754 176.600 -0.126 0.000 1.033 36 K CA -0.546 55.684 56.287 -0.094 0.000 0.946 36 K CB 1.000 33.427 32.500 -0.122 0.000 1.005 36 K HN 0.032 nan 8.250 nan 0.000 0.469 37 V N 5.048 124.825 119.914 -0.228 0.000 2.435 37 V HA 0.315 4.435 4.120 -0.001 0.000 0.290 37 V C -1.124 174.765 176.094 -0.341 0.000 1.030 37 V CA -0.709 61.490 62.300 -0.169 0.000 0.881 37 V CB 0.928 32.698 31.823 -0.088 0.000 0.983 37 V HN 0.646 nan 8.190 nan 0.000 0.445 38 Y N 3.588 123.881 120.300 -0.012 0.000 2.341 38 Y HA 0.622 5.170 4.550 -0.003 0.000 0.338 38 Y C 0.539 176.411 175.900 -0.048 0.000 0.965 38 Y CA -0.716 57.367 58.100 -0.028 0.000 1.108 38 Y CB 1.687 40.121 38.460 -0.044 0.000 1.180 38 Y HN 0.470 nan 8.280 nan 0.000 0.458 39 R N 1.554 122.119 120.500 0.107 0.000 2.598 39 R HA 0.807 5.146 4.340 -0.001 0.000 0.279 39 R C -0.159 176.161 176.300 0.033 0.000 0.984 39 R CA -0.886 55.239 56.100 0.041 0.000 0.999 39 R CB 1.687 31.997 30.300 0.017 0.000 1.114 39 R HN 0.889 nan 8.270 nan 0.000 0.493 40 G N 0.122 108.921 108.800 -0.001 0.000 2.695 40 G HA2 0.582 4.541 3.960 -0.001 0.000 0.290 40 G HA3 0.582 4.541 3.960 -0.001 0.000 0.290 40 G C -1.156 173.733 174.900 -0.019 0.000 1.410 40 G CA -0.580 44.514 45.100 -0.011 0.000 0.844 40 G HN 0.827 nan 8.290 nan 0.000 0.478 41 C N -0.178 119.116 119.300 -0.011 0.000 3.171 41 C HA 0.822 5.282 4.460 -0.001 0.000 0.308 41 C C -0.306 174.688 174.990 0.006 0.000 1.334 41 C CA -1.498 57.513 59.018 -0.011 0.000 1.473 41 C CB 1.297 29.036 27.740 -0.003 0.000 1.866 41 C HN 0.962 nan 8.230 nan 0.000 0.465 42 N N 0.459 119.163 118.700 0.007 0.000 2.508 42 N HA 0.456 5.196 4.740 -0.001 0.000 0.264 42 N C -0.958 174.600 175.510 0.079 0.000 1.216 42 N CA -0.219 52.853 53.050 0.036 0.000 0.943 42 N CB 0.951 39.460 38.487 0.036 0.000 1.113 42 N HN 0.741 nan 8.380 nan 0.000 0.447 43 V N 1.105 121.085 119.914 0.111 0.000 2.482 43 V HA 0.266 4.385 4.120 -0.001 0.000 0.295 43 V C 0.029 176.257 176.094 0.222 0.000 1.026 43 V CA -0.761 61.656 62.300 0.194 0.000 0.856 43 V CB 1.063 32.965 31.823 0.131 0.000 1.001 43 V HN 0.683 nan 8.190 nan 0.000 0.424 44 E N 3.383 123.776 120.200 0.323 0.000 2.254 44 E HA 0.476 4.826 4.350 -0.001 0.000 0.261 44 E C -0.665 176.171 176.600 0.395 0.000 1.051 44 E CA -0.712 55.845 56.400 0.262 0.000 0.902 44 E CB 1.726 31.548 29.700 0.204 0.000 1.168 44 E HN 0.590 nan 8.360 nan 0.000 0.423 45 N N -0.665 118.177 118.700 0.237 0.000 2.284 45 N HA 0.227 4.966 4.740 -0.001 0.000 0.289 45 N C -0.240 175.135 175.510 -0.224 0.000 1.179 45 N CA -0.123 53.029 53.050 0.170 0.000 0.774 45 N CB 1.943 40.494 38.487 0.106 0.000 1.548 45 N HN 0.468 nan 8.380 nan 0.000 0.473 46 A N 1.072 123.711 122.820 -0.301 0.000 2.019 46 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 46 A C 0.573 178.066 177.584 -0.151 0.000 1.164 46 A CA 1.076 52.780 52.037 -0.554 0.000 0.644 46 A CB -0.235 18.665 19.000 -0.167 0.000 0.805 46 A HN 0.506 nan 8.150 nan 0.000 0.449 47 S N 0.355 116.034 115.700 -0.036 0.000 2.485 47 S HA 0.315 4.784 4.470 -0.001 0.000 0.312 47 S C 0.399 175.074 174.600 0.125 0.000 1.102 47 S CA -0.512 57.709 58.200 0.034 0.000 1.066 47 S CB -0.122 63.089 63.200 0.018 0.000 1.102 47 S HN 0.377 nan 8.310 nan 0.000 0.519 48 Y N 2.961 123.189 120.300 -0.120 0.000 2.102 48 Y HA -0.216 4.334 4.550 -0.001 0.000 0.280 48 Y C 2.564 178.449 175.900 -0.025 0.000 1.178 48 Y CA 1.340 59.395 58.100 -0.076 0.000 1.146 48 Y CB -1.243 37.179 38.460 -0.064 0.000 0.968 48 Y HN 0.702 nan 8.280 nan 0.000 0.504 49 G N -0.607 108.277 108.800 0.141 0.000 2.516 49 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.221 49 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.221 49 G C 1.466 176.404 174.900 0.063 0.000 1.107 49 G CA 0.875 46.024 45.100 0.081 0.000 0.747 49 G HN 0.438 nan 8.290 nan 0.000 0.567 50 L N 0.478 121.739 121.223 0.063 0.000 2.592 50 L HA 0.216 4.556 4.340 -0.001 0.000 0.227 50 L C 0.770 177.680 176.870 0.068 0.000 1.127 50 L CA -0.863 54.013 54.840 0.059 0.000 0.884 50 L CB 0.044 42.136 42.059 0.054 0.000 1.065 50 L HN 0.061 nan 8.230 nan 0.000 0.457 51 C N 0.948 120.285 119.300 0.061 0.000 2.657 51 C HA 0.076 4.535 4.460 -0.001 0.000 0.420 51 C C 0.825 175.857 174.990 0.070 0.000 1.323 51 C CA -0.293 58.762 59.018 0.062 0.000 1.894 51 C CB -0.532 27.220 27.740 0.020 0.000 2.681 51 C HN 0.381 nan 8.230 nan 0.000 0.613 52 N N 0.677 119.426 118.700 0.081 0.000 2.314 52 N HA 0.453 5.192 4.740 -0.001 0.000 0.294 52 N C -0.849 174.693 175.510 0.053 0.000 1.029 52 N CA -0.367 52.730 53.050 0.077 0.000 0.845 52 N CB 0.786 39.333 38.487 0.101 0.000 1.321 52 N HN 0.743 nan 8.380 nan 0.000 0.481 53 C N 2.211 121.528 119.300 0.027 0.000 2.604 53 C HA 0.464 4.923 4.460 -0.001 0.000 0.396 53 C C 2.230 177.202 174.990 -0.030 0.000 1.282 53 C CA -0.321 58.699 59.018 0.004 0.000 2.292 53 C CB 0.132 27.868 27.740 -0.008 0.000 2.633 53 C HN 0.922 nan 8.230 nan 0.000 0.620 54 A N 1.803 124.606 122.820 -0.027 0.000 1.903 54 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 54 A C 1.889 179.420 177.584 -0.090 0.000 1.191 54 A CA 2.284 54.293 52.037 -0.047 0.000 0.638 54 A CB -0.529 18.445 19.000 -0.042 0.000 0.823 54 A HN 0.941 nan 8.150 nan 0.000 0.451 55 E N -0.442 119.695 120.200 -0.106 0.000 2.077 55 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 55 E C 2.180 178.619 176.600 -0.269 0.000 0.989 55 E CA 1.467 57.775 56.400 -0.154 0.000 0.800 55 E CB -0.245 29.378 29.700 -0.128 0.000 0.746 55 E HN 0.631 nan 8.360 nan 0.000 0.452 56 R N -0.040 120.271 120.500 -0.315 0.000 2.073 56 R HA -0.048 4.292 4.340 -0.001 0.000 0.234 56 R C 2.407 178.352 176.300 -0.592 0.000 1.134 56 R CA 1.779 57.501 56.100 -0.630 0.000 0.952 56 R CB -0.649 29.372 30.300 -0.465 0.000 0.850 56 R HN 0.119 nan 8.270 nan 0.000 0.433 57 T N 0.662 115.083 114.554 -0.221 0.000 2.720 57 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 57 T C 1.895 176.535 174.700 -0.100 0.000 1.037 57 T CA 1.468 63.526 62.100 -0.070 0.000 1.144 57 T CB -0.296 68.567 68.868 -0.008 0.000 0.864 57 T HN 0.412 nan 8.240 nan 0.000 0.444 58 A N 0.981 123.711 122.820 -0.150 0.000 1.873 58 A HA 0.042 4.361 4.320 -0.001 0.000 0.215 58 A C 2.306 179.738 177.584 -0.252 0.000 1.186 58 A CA 1.171 53.126 52.037 -0.137 0.000 0.616 58 A CB -0.833 18.093 19.000 -0.123 0.000 0.823 58 A HN 0.448 nan 8.150 nan 0.000 0.442 59 L N -1.636 119.365 121.223 -0.371 0.000 2.017 59 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 59 L C 2.528 179.277 176.870 -0.201 0.000 1.073 59 L CA 1.450 56.029 54.840 -0.435 0.000 0.745 59 L CB -0.515 41.258 42.059 -0.476 0.000 0.894 59 L HN 0.484 nan 8.230 nan 0.000 0.432 60 F N -0.240 119.635 119.950 -0.125 0.000 2.234 60 F HA -0.216 4.310 4.527 -0.002 0.000 0.299 60 F C 2.669 178.401 175.800 -0.112 0.000 1.087 60 F CA 0.639 58.587 58.000 -0.086 0.000 1.340 60 F CB -0.167 38.802 39.000 -0.052 0.000 1.031 60 F HN 0.041 nan 8.300 nan 0.000 0.500 61 K N 1.137 121.554 120.400 0.029 0.000 2.026 61 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 61 K C 2.285 178.701 176.600 -0.307 0.000 1.048 61 K CA 1.247 57.492 56.287 -0.071 0.000 0.929 61 K CB -0.289 32.197 32.500 -0.023 0.000 0.713 61 K HN 0.180 nan 8.250 nan 0.000 0.439 62 A N 0.778 123.228 122.820 -0.616 0.000 1.877 62 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 62 A C 2.267 179.707 177.584 -0.240 0.000 1.186 62 A CA 1.771 53.248 52.037 -0.932 0.000 0.620 62 A CB -0.803 17.752 19.000 -0.741 0.000 0.822 62 A HN 0.185 nan 8.150 nan 0.000 0.443 63 V N 1.048 120.953 119.914 -0.015 0.000 2.332 63 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 63 V C 3.003 179.110 176.094 0.022 0.000 1.055 63 V CA 2.511 64.857 62.300 0.076 0.000 1.038 63 V CB -0.985 30.925 31.823 0.144 0.000 0.651 63 V HN 0.845 nan 8.190 nan 0.000 0.450 64 S N -0.311 115.389 115.700 0.000 0.000 2.447 64 S HA -0.136 4.333 4.470 -0.001 0.000 0.233 64 S C 1.521 176.128 174.600 0.013 0.000 1.006 64 S CA 1.098 59.301 58.200 0.004 0.000 0.957 64 S CB -0.267 62.938 63.200 0.008 0.000 0.773 64 S HN 0.658 nan 8.310 nan 0.000 0.507 65 E N 0.704 120.906 120.200 0.004 0.000 2.463 65 E HA 0.260 4.609 4.350 -0.001 0.000 0.193 65 E C 1.285 177.929 176.600 0.073 0.000 1.041 65 E CA 0.490 56.929 56.400 0.064 0.000 0.879 65 E CB 0.100 29.893 29.700 0.156 0.000 0.997 65 E HN 0.703 nan 8.360 nan 0.000 0.478 66 G N 1.691 110.517 108.800 0.043 0.000 2.157 66 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.248 66 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.248 66 G C -0.199 174.729 174.900 0.047 0.000 0.979 66 G CA -0.024 45.102 45.100 0.043 0.000 0.650 66 G HN 0.180 nan 8.290 nan 0.000 0.529 67 D N -0.048 120.396 120.400 0.074 0.000 2.198 67 D HA 0.572 5.211 4.640 -0.001 0.000 0.245 67 D C 0.962 177.241 176.300 -0.035 0.000 1.079 67 D CA -0.080 53.970 54.000 0.083 0.000 0.854 67 D CB 1.469 42.442 40.800 0.288 0.000 1.148 67 D HN 0.256 nan 8.370 nan 0.000 0.456 68 K N 0.735 120.941 120.400 -0.323 0.000 2.517 68 K HA 0.094 4.413 4.320 -0.001 0.000 0.210 68 K C -0.420 175.560 176.600 -1.033 0.000 1.166 68 K CA -0.075 55.876 56.287 -0.560 0.000 1.030 68 K CB 1.192 33.563 32.500 -0.215 0.000 0.974 68 K HN 0.185 nan 8.250 nan 0.000 0.585 69 E N 0.865 120.476 120.200 -0.981 0.000 2.207 69 E HA 0.238 4.587 4.350 -0.001 0.000 0.250 69 E C -1.095 175.211 176.600 -0.490 0.000 0.890 69 E CA -0.287 55.737 56.400 -0.626 0.000 0.749 69 E CB 0.796 30.343 29.700 -0.254 0.000 1.193 69 E HN 0.046 nan 8.360 nan 0.000 0.423 70 F N 1.020 120.988 119.950 0.030 0.000 2.458 70 F HA 0.277 4.806 4.527 0.004 0.000 0.336 70 F C 1.256 177.072 175.800 0.026 0.000 1.114 70 F CA -0.873 57.148 58.000 0.036 0.000 0.987 70 F CB 1.816 40.832 39.000 0.026 0.000 1.130 70 F HN 0.185 nan 8.300 nan 0.000 0.458 71 V N 2.233 122.280 119.914 0.223 0.000 2.922 71 V HA 0.520 4.640 4.120 -0.001 0.000 0.242 71 V C 0.460 176.618 176.094 0.107 0.000 1.094 71 V CA 0.908 63.285 62.300 0.129 0.000 1.106 71 V CB 0.568 32.453 31.823 0.104 0.000 0.799 71 V HN 0.810 nan 8.190 nan 0.000 0.474 72 A N -0.398 122.495 122.820 0.123 0.000 2.594 72 A HA 0.728 5.047 4.320 -0.001 0.000 0.295 72 A C -1.495 176.130 177.584 0.068 0.000 1.071 72 A CA -0.380 51.706 52.037 0.081 0.000 0.685 72 A CB 1.677 20.773 19.000 0.160 0.000 1.285 72 A HN 0.205 nan 8.150 nan 0.000 0.405 73 I N 0.687 121.268 120.570 0.018 0.000 2.608 73 I HA 0.744 4.913 4.170 -0.001 0.000 0.295 73 I C -0.095 176.078 176.117 0.092 0.000 1.049 73 I CA -0.781 60.532 61.300 0.023 0.000 1.063 73 I CB 1.931 39.902 38.000 -0.048 0.000 1.248 73 I HN 0.950 nan 8.210 nan 0.000 0.424 74 A N 7.878 130.770 122.820 0.119 0.000 2.337 74 A HA 0.849 5.169 4.320 -0.001 0.000 0.329 74 A C -1.085 176.529 177.584 0.051 0.000 1.146 74 A CA -0.502 51.621 52.037 0.144 0.000 0.800 74 A CB 0.957 20.037 19.000 0.133 0.000 1.220 74 A HN 0.619 nan 8.150 nan 0.000 0.472 75 I N 1.852 122.447 120.570 0.043 0.000 2.533 75 I HA 0.509 4.678 4.170 -0.001 0.000 0.290 75 I C -1.018 175.099 176.117 0.000 0.000 1.056 75 I CA -0.826 60.478 61.300 0.006 0.000 1.057 75 I CB 2.299 40.299 38.000 -0.000 0.000 1.240 75 I HN 0.311 nan 8.210 nan 0.000 0.423 76 V N 4.596 124.492 119.914 -0.030 0.000 2.638 76 V HA 0.918 5.037 4.120 -0.001 0.000 0.306 76 V C -0.377 175.654 176.094 -0.104 0.000 1.052 76 V CA -0.371 61.896 62.300 -0.055 0.000 0.885 76 V CB 1.758 33.543 31.823 -0.064 0.000 0.999 76 V HN 0.889 nan 8.190 nan 0.000 0.424 77 A N 2.553 125.304 122.820 -0.114 0.000 2.587 77 A HA 0.700 5.019 4.320 -0.001 0.000 0.293 77 A C -1.001 176.486 177.584 -0.161 0.000 1.087 77 A CA -0.515 51.394 52.037 -0.214 0.000 0.692 77 A CB 1.713 20.622 19.000 -0.152 0.000 1.291 77 A HN 0.675 nan 8.150 nan 0.000 0.407 78 D N 2.027 122.296 120.400 -0.217 0.000 2.688 78 D HA 0.325 4.965 4.640 -0.001 0.000 0.228 78 D C 0.501 176.852 176.300 0.085 0.000 1.116 78 D CA 0.613 54.551 54.000 -0.103 0.000 1.023 78 D CB -0.361 40.382 40.800 -0.094 0.000 1.100 78 D HN 0.614 nan 8.370 nan 0.000 0.487 79 T N -1.708 112.898 114.554 0.088 0.000 2.952 79 T HA 0.377 4.726 4.350 -0.001 0.000 0.286 79 T C 1.301 176.065 174.700 0.107 0.000 1.024 79 T CA -0.813 61.372 62.100 0.141 0.000 1.029 79 T CB 1.973 70.930 68.868 0.148 0.000 1.094 79 T HN -0.181 nan 8.240 nan 0.000 0.515 80 K N 0.130 120.596 120.400 0.110 0.000 2.001 80 K HA 0.160 4.480 4.320 -0.001 0.000 0.208 80 K C 0.956 177.612 176.600 0.093 0.000 1.048 80 K CA 1.190 57.544 56.287 0.112 0.000 0.932 80 K CB -0.019 32.528 32.500 0.078 0.000 0.715 80 K HN 0.467 nan 8.250 nan 0.000 0.437 81 R N -0.100 120.442 120.500 0.069 0.000 2.828 81 R HA 0.341 4.680 4.340 -0.001 0.000 0.264 81 R C -2.611 173.721 176.300 0.053 0.000 1.022 81 R CA -2.355 53.778 56.100 0.056 0.000 1.021 81 R CB 0.953 31.279 30.300 0.043 0.000 1.163 81 R HN -0.128 nan 8.270 nan 0.000 0.494 82 P HA -0.009 nan 4.420 nan 0.000 0.267 82 P C -0.825 176.501 177.300 0.044 0.000 1.205 82 P CA -0.254 62.871 63.100 0.043 0.000 0.765 82 P CB 0.625 32.349 31.700 0.040 0.000 0.828 83 V N 2.012 121.958 119.914 0.053 0.000 2.532 83 V HA 0.739 4.859 4.120 -0.001 0.000 0.295 83 V C -2.402 173.716 176.094 0.041 0.000 1.041 83 V CA -2.675 59.656 62.300 0.051 0.000 0.926 83 V CB 1.202 33.066 31.823 0.068 0.000 0.992 83 V HN 0.344 nan 8.190 nan 0.000 0.457 84 P HA 0.482 nan 4.420 nan 0.000 0.279 84 P C -2.763 174.548 177.300 0.018 0.000 1.252 84 P CA -1.918 61.192 63.100 0.016 0.000 0.811 84 P CB -0.135 31.570 31.700 0.008 0.000 1.035 85 P HA -0.026 nan 4.420 nan 0.000 0.268 85 P C 0.122 177.426 177.300 0.007 0.000 1.208 85 P CA -0.138 62.965 63.100 0.005 0.000 0.777 85 P CB 0.134 31.826 31.700 -0.013 0.000 0.875 86 C N -0.008 119.298 119.300 0.010 0.000 2.649 86 C HA 0.451 4.910 4.460 -0.001 0.000 0.377 86 C C 2.333 177.326 174.990 0.005 0.000 1.321 86 C CA 0.325 59.349 59.018 0.009 0.000 2.368 86 C CB -0.575 27.173 27.740 0.014 0.000 2.597 86 C HN 0.754 nan 8.230 nan 0.000 0.678 87 G N 0.819 109.623 108.800 0.006 0.000 2.450 87 G HA2 0.019 3.978 3.960 -0.001 0.000 0.220 87 G HA3 0.019 3.978 3.960 -0.001 0.000 0.220 87 G C 1.639 176.543 174.900 0.007 0.000 1.130 87 G CA 1.132 46.235 45.100 0.006 0.000 0.760 87 G HN 1.374 nan 8.290 nan 0.000 0.557 88 A N -0.138 122.689 122.820 0.011 0.000 1.930 88 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 88 A C 2.547 180.135 177.584 0.007 0.000 1.175 88 A CA 1.642 53.689 52.037 0.017 0.000 0.627 88 A CB -0.926 18.090 19.000 0.026 0.000 0.815 88 A HN 0.401 nan 8.150 nan 0.000 0.443 89 C N -0.850 118.445 119.300 -0.007 0.000 2.425 89 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 89 C C 2.862 177.833 174.990 -0.033 0.000 1.280 89 C CA 1.047 60.045 59.018 -0.034 0.000 1.744 89 C CB -1.321 26.394 27.740 -0.041 0.000 1.989 89 C HN 0.599 nan 8.230 nan 0.000 0.491 90 R N 0.156 120.646 120.500 -0.017 0.000 2.096 90 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 90 R C 2.207 178.503 176.300 -0.006 0.000 1.127 90 R CA 1.378 57.470 56.100 -0.014 0.000 0.968 90 R CB -0.338 29.958 30.300 -0.008 0.000 0.861 90 R HN 0.465 nan 8.270 nan 0.000 0.440 91 Q N 0.596 120.398 119.800 0.002 0.000 2.123 91 Q HA -0.060 4.280 4.340 -0.001 0.000 0.199 91 Q C 1.931 177.943 176.000 0.020 0.000 0.966 91 Q CA 1.252 57.063 55.803 0.014 0.000 0.845 91 Q CB 0.082 28.832 28.738 0.020 0.000 0.907 91 Q HN 0.105 nan 8.270 nan 0.000 0.439 92 V N 0.328 120.249 119.914 0.012 0.000 2.343 92 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 92 V C 2.219 178.313 176.094 0.001 0.000 1.051 92 V CA 2.031 64.340 62.300 0.015 0.000 1.036 92 V CB -0.556 31.247 31.823 -0.032 0.000 0.654 92 V HN 0.435 nan 8.190 nan 0.000 0.451 93 M N -0.723 118.863 119.600 -0.024 0.000 2.159 93 M HA -0.147 4.332 4.480 -0.001 0.000 0.263 93 M C 2.223 178.535 176.300 0.020 0.000 1.063 93 M CA 1.478 56.768 55.300 -0.016 0.000 1.110 93 M CB -0.589 31.991 32.600 -0.035 0.000 1.374 93 M HN 0.209 nan 8.290 nan 0.000 0.411 94 V N 0.553 120.477 119.914 0.016 0.000 2.392 94 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 94 V C 2.291 178.407 176.094 0.036 0.000 1.059 94 V CA 2.306 64.620 62.300 0.023 0.000 1.051 94 V CB -0.668 31.165 31.823 0.016 0.000 0.658 94 V HN 0.490 nan 8.190 nan 0.000 0.455 95 E N -0.042 120.185 120.200 0.045 0.000 2.112 95 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 95 E C 1.901 178.546 176.600 0.075 0.000 0.979 95 E CA 1.213 57.647 56.400 0.056 0.000 0.814 95 E CB -0.081 29.658 29.700 0.065 0.000 0.762 95 E HN 0.572 nan 8.360 nan 0.000 0.460 96 L N -0.307 120.976 121.223 0.101 0.000 2.554 96 L HA 0.281 4.620 4.340 -0.001 0.000 0.225 96 L C 0.076 177.073 176.870 0.212 0.000 1.104 96 L CA -0.336 54.605 54.840 0.167 0.000 0.866 96 L CB 0.550 42.739 42.059 0.217 0.000 1.047 96 L HN 0.175 nan 8.230 nan 0.000 0.468 97 C N -0.982 118.409 119.300 0.151 0.000 2.913 97 C HA 0.411 4.870 4.460 -0.001 0.000 0.322 97 C C 0.273 175.305 174.990 0.070 0.000 1.292 97 C CA -1.380 57.729 59.018 0.152 0.000 1.649 97 C CB 2.199 30.032 27.740 0.155 0.000 2.139 97 C HN 0.117 nan 8.230 nan 0.000 0.475 98 K N 0.650 121.083 120.400 0.055 0.000 2.154 98 K HA 0.151 4.470 4.320 -0.001 0.000 0.264 98 K C 0.592 177.204 176.600 0.020 0.000 1.008 98 K CA -0.100 56.203 56.287 0.027 0.000 0.937 98 K CB 0.690 33.200 32.500 0.017 0.000 1.002 98 K HN 0.557 nan 8.250 nan 0.000 0.469 99 Q N 1.338 121.144 119.800 0.010 0.000 2.170 99 Q HA -0.170 4.169 4.340 -0.001 0.000 0.203 99 Q C 0.926 176.923 176.000 -0.004 0.000 0.976 99 Q CA 1.814 57.619 55.803 0.003 0.000 0.858 99 Q CB 0.094 28.834 28.738 0.002 0.000 0.907 99 Q HN 0.591 nan 8.270 nan 0.000 0.433 100 D N -1.145 119.254 120.400 -0.002 0.000 2.349 100 D HA -0.062 4.578 4.640 -0.001 0.000 0.224 100 D C 0.351 176.643 176.300 -0.013 0.000 1.029 100 D CA 0.450 54.445 54.000 -0.008 0.000 0.879 100 D CB -0.481 40.318 40.800 -0.002 0.000 0.906 100 D HN 0.162 nan 8.370 nan 0.000 0.528 101 T N -0.095 114.456 114.554 -0.004 0.000 2.916 101 T HA 0.114 4.463 4.350 -0.001 0.000 0.303 101 T C 0.105 174.769 174.700 -0.060 0.000 1.025 101 T CA -0.465 61.631 62.100 -0.006 0.000 1.142 101 T CB 1.082 69.975 68.868 0.041 0.000 0.947 101 T HN -0.113 nan 8.240 nan 0.000 0.544 102 K N 2.815 123.155 120.400 -0.100 0.000 2.276 102 K HA 0.485 4.805 4.320 -0.001 0.000 0.283 102 K C -0.870 175.522 176.600 -0.347 0.000 1.044 102 K CA -0.642 55.497 56.287 -0.248 0.000 0.944 102 K CB 1.207 33.546 32.500 -0.269 0.000 1.012 102 K HN 0.463 nan 8.250 nan 0.000 0.472 103 V N 4.782 124.444 119.914 -0.421 0.000 2.443 103 V HA 0.229 4.349 4.120 -0.001 0.000 0.293 103 V C -1.248 174.591 176.094 -0.426 0.000 1.021 103 V CA -0.899 61.208 62.300 -0.321 0.000 0.848 103 V CB 0.683 32.416 31.823 -0.150 0.000 0.998 103 V HN 0.602 nan 8.190 nan 0.000 0.424 104 Y N 5.214 125.511 120.300 -0.005 0.000 2.385 104 Y HA 0.585 5.133 4.550 -0.002 0.000 0.341 104 Y C 0.162 176.056 175.900 -0.009 0.000 0.965 104 Y CA -0.679 57.417 58.100 -0.005 0.000 1.180 104 Y CB 1.130 39.586 38.460 -0.007 0.000 1.139 104 Y HN 0.443 nan 8.280 nan 0.000 0.502 105 L N 3.469 124.759 121.223 0.113 0.000 2.264 105 L HA 0.541 4.880 4.340 -0.001 0.000 0.289 105 L C 0.202 177.114 176.870 0.070 0.000 1.044 105 L CA -0.285 54.596 54.840 0.069 0.000 0.807 105 L CB 1.319 43.403 42.059 0.040 0.000 1.192 105 L HN 0.557 nan 8.230 nan 0.000 0.425 106 S N 2.089 117.817 115.700 0.046 0.000 2.671 106 S HA 0.696 5.165 4.470 -0.001 0.000 0.299 106 S C -0.775 173.821 174.600 -0.007 0.000 1.116 106 S CA -0.733 57.480 58.200 0.022 0.000 0.912 106 S CB 1.853 65.060 63.200 0.011 0.000 1.130 106 S HN 0.794 nan 8.310 nan 0.000 0.501 107 N N 0.920 119.605 118.700 -0.025 0.000 3.100 107 N HA 0.398 5.137 4.740 -0.001 0.000 0.344 107 N C 0.117 175.546 175.510 -0.136 0.000 1.413 107 N CA -0.855 52.148 53.050 -0.078 0.000 0.752 107 N CB -0.406 38.046 38.487 -0.059 0.000 1.519 107 N HN 0.510 nan 8.380 nan 0.000 0.620 108 L N -0.918 120.137 121.223 -0.280 0.000 2.592 108 L HA 0.213 4.552 4.340 -0.001 0.000 0.227 108 L C 0.226 176.950 176.870 -0.243 0.000 1.127 108 L CA 0.319 54.985 54.840 -0.290 0.000 0.884 108 L CB -0.445 41.408 42.059 -0.343 0.000 1.065 108 L HN 0.443 nan 8.230 nan 0.000 0.457 109 H N -0.295 118.773 119.070 -0.002 0.000 2.505 109 H HA 0.370 4.925 4.556 -0.001 0.000 0.260 109 H C 1.327 176.655 175.328 0.000 0.000 1.168 109 H CA 0.235 56.283 56.048 -0.000 0.000 0.945 109 H CB 0.712 30.477 29.762 0.005 0.000 1.800 109 H HN 0.275 nan 8.280 nan 0.000 0.586 110 G N 0.911 109.758 108.800 0.079 0.000 2.498 110 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.229 110 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.229 110 G C 0.143 175.066 174.900 0.038 0.000 1.156 110 G CA 0.138 45.267 45.100 0.050 0.000 0.680 110 G HN 0.431 nan 8.290 nan 0.000 0.512 111 D N 0.889 121.320 120.400 0.052 0.000 2.493 111 D HA 0.442 5.081 4.640 -0.001 0.000 0.240 111 D C 0.275 176.596 176.300 0.034 0.000 1.142 111 D CA 0.638 54.664 54.000 0.044 0.000 0.872 111 D CB 1.495 42.326 40.800 0.052 0.000 1.173 111 D HN 0.467 nan 8.370 nan 0.000 0.467 112 V N 2.530 122.467 119.914 0.039 0.000 2.577 112 V HA 0.327 4.446 4.120 -0.001 0.000 0.303 112 V C -0.357 175.774 176.094 0.063 0.000 1.042 112 V CA -0.850 61.482 62.300 0.053 0.000 0.872 112 V CB 1.857 33.709 31.823 0.048 0.000 0.998 112 V HN 0.342 nan 8.190 nan 0.000 0.423 113 Q N 2.594 122.437 119.800 0.072 0.000 2.331 113 Q HA 0.475 4.815 4.340 -0.001 0.000 0.267 113 Q C -0.535 175.517 176.000 0.086 0.000 1.006 113 Q CA -0.277 55.565 55.803 0.065 0.000 0.818 113 Q CB 1.909 30.672 28.738 0.040 0.000 1.276 113 Q HN 0.851 nan 8.270 nan 0.000 0.450 114 E N 2.229 122.481 120.200 0.086 0.000 2.216 114 E HA 0.546 4.896 4.350 -0.001 0.000 0.279 114 E C -0.841 175.737 176.600 -0.038 0.000 0.997 114 E CA -0.223 56.199 56.400 0.037 0.000 0.817 114 E CB 1.383 31.155 29.700 0.121 0.000 1.096 114 E HN 0.577 nan 8.360 nan 0.000 0.393 115 T N 1.677 116.166 114.554 -0.108 0.000 2.587 115 T HA 0.540 4.889 4.350 -0.001 0.000 0.282 115 T C -1.158 173.474 174.700 -0.112 0.000 1.018 115 T CA 0.116 62.168 62.100 -0.079 0.000 1.120 115 T CB 1.134 69.974 68.868 -0.046 0.000 1.538 115 T HN 0.683 nan 8.240 nan 0.000 0.480 116 T N -0.932 113.576 114.554 -0.078 0.000 2.883 116 T HA 0.560 4.910 4.350 -0.001 0.000 0.301 116 T C 1.130 175.799 174.700 -0.053 0.000 1.158 116 T CA -0.277 61.779 62.100 -0.074 0.000 1.007 116 T CB 1.094 69.932 68.868 -0.050 0.000 1.186 116 T HN 0.276 nan 8.240 nan 0.000 0.499 117 V N 1.819 121.706 119.914 -0.045 0.000 2.282 117 V HA -0.087 4.033 4.120 -0.001 0.000 0.249 117 V C 2.857 178.941 176.094 -0.017 0.000 1.057 117 V CA 2.781 65.065 62.300 -0.027 0.000 1.032 117 V CB -1.372 30.444 31.823 -0.013 0.000 0.645 117 V HN 1.120 nan 8.190 nan 0.000 0.447 118 G N -0.372 108.419 108.800 -0.014 0.000 2.418 118 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 118 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 118 G C 1.386 176.279 174.900 -0.010 0.000 1.158 118 G CA 0.873 45.968 45.100 -0.009 0.000 0.771 118 G HN 0.626 nan 8.290 nan 0.000 0.545 119 E N -0.245 119.945 120.200 -0.015 0.000 2.268 119 E HA -0.030 4.319 4.350 -0.001 0.000 0.195 119 E C 2.151 178.744 176.600 -0.012 0.000 0.995 119 E CA 0.165 56.557 56.400 -0.013 0.000 0.836 119 E CB -0.041 29.648 29.700 -0.017 0.000 0.763 119 E HN 0.266 nan 8.360 nan 0.000 0.491 120 L N 0.078 121.292 121.223 -0.015 0.000 2.341 120 L HA 0.076 4.415 4.340 -0.001 0.000 0.214 120 L C 0.499 177.365 176.870 -0.008 0.000 1.115 120 L CA 0.897 55.729 54.840 -0.013 0.000 0.820 120 L CB 0.178 42.226 42.059 -0.018 0.000 0.944 120 L HN 0.073 nan 8.230 nan 0.000 0.452 121 L N 1.242 122.462 121.223 -0.006 0.000 2.488 121 L HA 0.447 4.786 4.340 -0.001 0.000 0.250 121 L C -2.340 174.530 176.870 -0.001 0.000 1.280 121 L CA -1.811 53.028 54.840 -0.002 0.000 0.929 121 L CB 0.591 42.649 42.059 -0.001 0.000 1.200 121 L HN -0.115 nan 8.230 nan 0.000 0.495 122 P HA 0.278 nan 4.420 nan 0.000 0.266 122 P C 0.967 178.268 177.300 0.001 0.000 1.195 122 P CA 0.683 63.783 63.100 -0.000 0.000 0.768 122 P CB 0.758 32.458 31.700 -0.000 0.000 0.838 123 G N 1.055 109.856 108.800 0.002 0.000 2.189 123 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.267 123 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.267 123 G C 0.565 175.467 174.900 0.004 0.000 0.975 123 G CA 0.317 45.418 45.100 0.003 0.000 0.644 123 G HN 0.890 nan 8.290 nan 0.000 0.537 124 A N 0.000 122.822 122.820 0.004 0.000 2.254 124 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 124 A CA 0.000 52.041 52.037 0.006 0.000 0.836 124 A CB 0.000 19.004 19.000 0.006 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486