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 1ete_1_B DATA FIRST_RESID 1 DATA SEQUENCE TQDcSFQHSP ISSDFAVKIR ELSDYLLQDY PVTVASNLQD DELcGGLWRL DATA SEQUENCE VLAQRWMERL KTVAGSKMQG LLERVNTEIH FVTKcAFQPP PScLRFVQTN DATA SEQUENCE ISRLLQETSE QLVALKPWIT RQNFSRcLEL QcQP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.683 174.700 -0.028 0.000 1.109 1 T CA 0.000 62.088 62.100 -0.019 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 2 Q N 2.565 122.346 119.800 -0.032 0.000 2.283 2 Q HA 0.181 4.521 4.340 -0.000 0.000 0.301 2 Q C -0.430 175.535 176.000 -0.059 0.000 1.063 2 Q CA 0.792 56.567 55.803 -0.046 0.000 0.952 2 Q CB 0.650 29.356 28.738 -0.053 0.000 1.166 2 Q HN 0.665 nan 8.270 nan 0.000 0.381 3 D N 0.560 120.918 120.400 -0.071 0.000 2.340 3 D HA 0.346 4.986 4.640 -0.000 0.000 0.240 3 D C -1.471 174.753 176.300 -0.126 0.000 1.001 3 D CA -0.596 53.355 54.000 -0.083 0.000 0.888 3 D CB 1.349 42.108 40.800 -0.068 0.000 1.310 3 D HN 0.497 nan 8.370 nan 0.000 0.474 4 c N 3.700 122.217 118.600 -0.139 0.000 3.123 4 c HA 0.726 5.296 4.570 -0.000 0.000 0.284 4 c C -1.142 172.806 174.090 -0.237 0.000 1.076 4 c CA -0.190 56.006 56.329 -0.222 0.000 1.416 4 c CB -1.677 40.721 42.510 -0.187 0.000 1.841 4 c HN 0.527 nan 8.230 nan 0.000 0.501 5 S N 2.659 118.127 115.700 -0.386 0.000 2.599 5 S HA 0.883 5.353 4.470 -0.000 0.000 0.287 5 S C -1.163 173.150 174.600 -0.479 0.000 1.105 5 S CA -0.555 57.479 58.200 -0.277 0.000 0.899 5 S CB 1.449 64.595 63.200 -0.090 0.000 1.100 5 S HN 0.490 nan 8.310 nan 0.000 0.482 6 F N 0.445 120.531 119.950 0.227 0.000 2.496 6 F HA 0.476 5.003 4.527 -0.000 0.000 0.341 6 F C -0.095 175.754 175.800 0.081 0.000 1.134 6 F CA -0.563 57.559 58.000 0.204 0.000 0.968 6 F CB 1.991 41.013 39.000 0.036 0.000 1.205 6 F HN 0.465 nan 8.300 nan 0.000 0.436 7 Q N 4.486 124.494 119.800 0.347 0.000 2.788 7 Q HA 0.319 4.658 4.340 -0.000 0.000 0.285 7 Q C -0.297 175.867 176.000 0.274 0.000 1.063 7 Q CA -0.395 55.527 55.803 0.198 0.000 0.958 7 Q CB 0.525 29.346 28.738 0.138 0.000 1.211 7 Q HN 0.743 nan 8.270 nan 0.000 0.478 8 H N -2.712 116.422 119.070 0.107 0.000 3.480 8 H HA 0.362 4.918 4.556 -0.000 0.000 0.294 8 H C -0.990 174.366 175.328 0.047 0.000 1.574 8 H CA -0.853 55.243 56.048 0.080 0.000 1.194 8 H CB 0.142 29.969 29.762 0.108 0.000 1.814 8 H HN 0.083 nan 8.280 nan 0.000 0.792 9 S N 1.340 117.073 115.700 0.056 0.000 2.665 9 S HA 0.322 4.792 4.470 -0.000 0.000 0.230 9 S C -2.286 172.270 174.600 -0.075 0.000 1.326 9 S CA -1.008 57.164 58.200 -0.047 0.000 1.055 9 S CB 1.063 64.297 63.200 0.057 0.000 1.178 9 S HN 0.334 nan 8.310 nan 0.000 0.489 10 P HA 0.136 nan 4.420 nan 0.000 0.213 10 P C 0.046 177.067 177.300 -0.465 0.000 1.170 10 P CA 0.594 63.346 63.100 -0.582 0.000 0.889 10 P CB 0.106 31.084 31.700 -1.204 0.000 0.782 11 I N -0.126 120.154 120.570 -0.482 0.000 2.359 11 I HA 0.183 4.352 4.170 -0.000 0.000 0.294 11 I C 0.875 176.982 176.117 -0.018 0.000 0.987 11 I CA -0.705 60.452 61.300 -0.239 0.000 1.225 11 I CB 1.492 39.299 38.000 -0.321 0.000 1.366 11 I HN -0.018 nan 8.210 nan 0.000 0.466 12 S N 3.049 118.833 115.700 0.141 0.000 2.707 12 S HA 0.275 4.745 4.470 -0.000 0.000 0.276 12 S C 0.994 175.752 174.600 0.263 0.000 1.179 12 S CA -0.122 58.181 58.200 0.173 0.000 0.992 12 S CB 1.550 64.847 63.200 0.162 0.000 1.030 12 S HN 0.680 nan 8.310 nan 0.000 0.554 13 S N -0.456 115.314 115.700 0.117 0.000 2.501 13 S HA 0.027 4.497 4.470 -0.000 0.000 0.220 13 S C 0.502 175.037 174.600 -0.109 0.000 0.997 13 S CA 0.446 58.660 58.200 0.022 0.000 0.919 13 S CB -0.612 62.586 63.200 -0.004 0.000 0.778 13 S HN 0.884 nan 8.310 nan 0.000 0.523 14 D N 1.009 121.382 120.400 -0.045 0.000 2.643 14 D HA 0.134 4.774 4.640 -0.000 0.000 0.244 14 D C 0.826 177.088 176.300 -0.063 0.000 1.257 14 D CA -0.878 53.062 54.000 -0.100 0.000 0.831 14 D CB -0.856 39.927 40.800 -0.028 0.000 1.043 14 D HN 0.471 nan 8.370 nan 0.000 0.488 15 F N -0.303 119.662 119.950 0.025 0.000 2.259 15 F HA 0.321 4.848 4.527 0.000 0.000 0.298 15 F C 2.063 177.879 175.800 0.027 0.000 1.088 15 F CA 0.337 58.357 58.000 0.033 0.000 1.358 15 F CB -0.782 38.246 39.000 0.046 0.000 1.040 15 F HN 0.079 nan 8.300 nan 0.000 0.505 16 A N 0.668 123.262 122.820 -0.377 0.000 2.172 16 A HA 0.068 4.388 4.320 -0.000 0.000 0.216 16 A C 2.153 179.700 177.584 -0.062 0.000 1.154 16 A CA 1.423 53.377 52.037 -0.138 0.000 0.701 16 A CB -1.133 17.696 19.000 -0.285 0.000 0.789 16 A HN 0.325 nan 8.150 nan 0.000 0.465 17 V N -0.180 119.689 119.914 -0.075 0.000 2.379 17 V HA -0.148 3.971 4.120 -0.000 0.000 0.243 17 V C 2.287 178.390 176.094 0.015 0.000 1.035 17 V CA 1.866 64.148 62.300 -0.031 0.000 1.035 17 V CB -0.495 31.304 31.823 -0.041 0.000 0.673 17 V HN 0.481 nan 8.190 nan 0.000 0.457 18 K N -0.057 120.366 120.400 0.039 0.000 2.147 18 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 18 K C 1.985 178.621 176.600 0.061 0.000 1.049 18 K CA 1.392 57.712 56.287 0.054 0.000 0.936 18 K CB -0.222 32.321 32.500 0.070 0.000 0.722 18 K HN 0.428 nan 8.250 nan 0.000 0.446 19 I N 0.268 120.884 120.570 0.076 0.000 2.233 19 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 19 I C 2.644 178.793 176.117 0.054 0.000 1.093 19 I CA 0.871 62.216 61.300 0.075 0.000 1.380 19 I CB -0.208 37.858 38.000 0.109 0.000 1.067 19 I HN 0.107 nan 8.210 nan 0.000 0.413 20 R N 1.320 121.845 120.500 0.042 0.000 2.120 20 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 20 R C 2.019 178.343 176.300 0.040 0.000 1.123 20 R CA 1.445 57.562 56.100 0.029 0.000 0.975 20 R CB -0.045 30.261 30.300 0.010 0.000 0.866 20 R HN 0.395 nan 8.270 nan 0.000 0.446 21 E N 0.172 120.403 120.200 0.053 0.000 2.204 21 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 21 E C 1.836 178.514 176.600 0.131 0.000 0.989 21 E CA 0.923 57.375 56.400 0.086 0.000 0.824 21 E CB 0.005 29.747 29.700 0.071 0.000 0.756 21 E HN 0.250 nan 8.360 nan 0.000 0.477 22 L N 0.261 121.537 121.223 0.089 0.000 2.068 22 L HA -0.010 4.330 4.340 -0.000 0.000 0.204 22 L C 2.120 179.046 176.870 0.093 0.000 1.076 22 L CA 1.596 56.486 54.840 0.084 0.000 0.753 22 L CB -0.326 41.757 42.059 0.041 0.000 0.910 22 L HN -0.165 nan 8.230 nan 0.000 0.439 23 S N 0.072 115.806 115.700 0.057 0.000 2.419 23 S HA -0.170 4.300 4.470 -0.000 0.000 0.235 23 S C 1.442 176.057 174.600 0.025 0.000 1.019 23 S CA 1.260 59.480 58.200 0.034 0.000 0.982 23 S CB -0.572 62.640 63.200 0.019 0.000 0.789 23 S HN 0.548 nan 8.310 nan 0.000 0.490 24 D N -0.185 120.230 120.400 0.026 0.000 2.310 24 D HA -0.031 4.609 4.640 -0.000 0.000 0.212 24 D C 0.306 176.501 176.300 -0.175 0.000 0.965 24 D CA 0.930 54.884 54.000 -0.077 0.000 0.879 24 D CB -0.040 40.700 40.800 -0.102 0.000 0.921 24 D HN 0.508 nan 8.370 nan 0.000 0.510 25 Y N -0.204 120.089 120.300 -0.012 0.000 2.720 25 Y HA 0.347 4.897 4.550 -0.000 0.000 0.268 25 Y C 0.259 176.147 175.900 -0.019 0.000 1.142 25 Y CA -0.277 57.815 58.100 -0.014 0.000 1.193 25 Y CB 0.650 39.101 38.460 -0.015 0.000 1.176 25 Y HN -0.233 nan 8.280 nan 0.000 0.542 26 L N 0.643 121.918 121.223 0.087 0.000 2.354 26 L HA 0.455 4.794 4.340 -0.000 0.000 0.269 26 L C -0.563 176.329 176.870 0.036 0.000 1.005 26 L CA -1.057 53.811 54.840 0.047 0.000 0.819 26 L CB 2.287 44.355 42.059 0.014 0.000 1.311 26 L HN 0.013 nan 8.230 nan 0.000 0.423 27 L N 3.759 125.013 121.223 0.052 0.000 2.401 27 L HA 0.078 4.418 4.340 -0.000 0.000 0.283 27 L C 1.151 178.061 176.870 0.066 0.000 1.151 27 L CA -0.496 54.382 54.840 0.064 0.000 0.942 27 L CB 0.507 42.627 42.059 0.102 0.000 1.283 27 L HN 0.711 nan 8.230 nan 0.000 0.442 28 Q N 1.882 121.703 119.800 0.034 0.000 2.268 28 Q HA -0.232 4.108 4.340 -0.000 0.000 0.213 28 Q C 1.092 177.109 176.000 0.029 0.000 0.995 28 Q CA 1.787 57.604 55.803 0.023 0.000 0.901 28 Q CB -0.260 28.483 28.738 0.009 0.000 0.921 28 Q HN 0.821 nan 8.270 nan 0.000 0.421 29 D N -1.908 118.512 120.400 0.034 0.000 2.395 29 D HA -0.071 4.569 4.640 -0.000 0.000 0.226 29 D C -0.116 176.195 176.300 0.018 0.000 1.146 29 D CA -0.661 53.347 54.000 0.015 0.000 0.830 29 D CB -0.967 39.830 40.800 -0.005 0.000 0.958 29 D HN 0.188 nan 8.370 nan 0.000 0.501 30 Y N 2.658 122.919 120.300 -0.066 0.000 2.620 30 Y HA 0.152 4.701 4.550 -0.000 0.000 0.330 30 Y C -2.067 173.756 175.900 -0.129 0.000 1.186 30 Y CA -1.724 56.328 58.100 -0.079 0.000 1.467 30 Y CB 0.625 39.037 38.460 -0.080 0.000 1.262 30 Y HN -0.059 nan 8.280 nan 0.000 0.550 31 P HA 0.061 nan 4.420 nan 0.000 0.276 31 P C -0.843 176.280 177.300 -0.294 0.000 1.264 31 P CA 0.288 63.201 63.100 -0.311 0.000 0.769 31 P CB 0.994 32.513 31.700 -0.301 0.000 0.840 32 V N 1.270 120.991 119.914 -0.322 0.000 3.119 32 V HA 0.916 5.036 4.120 -0.000 0.000 0.309 32 V C -0.055 175.924 176.094 -0.192 0.000 1.304 32 V CA -0.696 61.153 62.300 -0.753 0.000 1.057 32 V CB 1.396 32.486 31.823 -1.221 0.000 1.150 32 V HN 0.646 nan 8.190 nan 0.000 0.474 33 T N -1.173 113.390 114.554 0.016 0.000 2.864 33 T HA 0.870 5.220 4.350 -0.000 0.000 0.299 33 T C -0.786 174.136 174.700 0.370 0.000 1.166 33 T CA -0.140 62.153 62.100 0.321 0.000 1.007 33 T CB 1.432 70.592 68.868 0.488 0.000 1.219 33 T HN 2.156 nan 8.240 nan 0.000 0.506 34 V N -1.604 118.522 119.914 0.354 0.000 3.049 34 V HA 0.950 5.070 4.120 -0.000 0.000 0.309 34 V C 0.136 176.364 176.094 0.224 0.000 1.148 34 V CA -1.389 61.083 62.300 0.286 0.000 0.990 34 V CB 1.136 33.040 31.823 0.134 0.000 1.039 34 V HN 1.505 nan 8.190 nan 0.000 0.430 35 A N 1.972 124.811 122.820 0.032 0.000 2.450 35 A HA 0.578 4.897 4.320 -0.000 0.000 0.255 35 A C 1.259 178.750 177.584 -0.155 0.000 1.096 35 A CA 0.342 52.168 52.037 -0.351 0.000 0.778 35 A CB 0.602 19.357 19.000 -0.408 0.000 1.031 35 A HN 1.906 nan 8.150 nan 0.000 0.494 36 S N 1.374 116.973 115.700 -0.168 0.000 2.486 36 S HA -0.050 4.420 4.470 -0.000 0.000 0.220 36 S C 0.667 175.227 174.600 -0.067 0.000 1.011 36 S CA 0.573 58.730 58.200 -0.071 0.000 0.921 36 S CB -0.149 63.028 63.200 -0.038 0.000 0.785 36 S HN 0.853 nan 8.310 nan 0.000 0.517 37 N N 1.294 119.929 118.700 -0.109 0.000 2.480 37 N HA 0.270 5.010 4.740 -0.000 0.000 0.281 37 N C -0.548 174.923 175.510 -0.065 0.000 1.381 37 N CA -0.404 52.603 53.050 -0.071 0.000 0.903 37 N CB -0.512 37.932 38.487 -0.071 0.000 1.274 37 N HN 0.350 nan 8.380 nan 0.000 0.505 38 L N 0.964 122.159 121.223 -0.047 0.000 2.499 38 L HA 0.025 4.365 4.340 -0.000 0.000 0.273 38 L C 1.183 178.121 176.870 0.114 0.000 1.195 38 L CA 0.080 54.932 54.840 0.020 0.000 0.882 38 L CB 0.650 42.789 42.059 0.134 0.000 1.133 38 L HN 0.361 nan 8.230 nan 0.000 0.483 39 Q N 2.815 122.712 119.800 0.162 0.000 2.432 39 Q HA -0.045 4.295 4.340 -0.000 0.000 0.264 39 Q C -0.418 175.733 176.000 0.252 0.000 1.035 39 Q CA -0.449 55.470 55.803 0.193 0.000 0.908 39 Q CB 0.849 29.710 28.738 0.205 0.000 1.280 39 Q HN 0.627 nan 8.270 nan 0.000 0.455 40 D N 1.748 122.231 120.400 0.138 0.000 2.371 40 D HA 0.072 4.712 4.640 -0.000 0.000 0.256 40 D C -1.355 174.980 176.300 0.059 0.000 1.193 40 D CA 0.206 54.256 54.000 0.083 0.000 0.881 40 D CB 0.567 41.393 40.800 0.044 0.000 1.143 40 D HN 0.485 nan 8.370 nan 0.000 0.473 41 D N 2.266 122.655 120.400 -0.020 0.000 2.591 41 D HA 0.120 4.760 4.640 -0.000 0.000 0.222 41 D C 0.125 176.324 176.300 -0.168 0.000 1.360 41 D CA -0.464 53.463 54.000 -0.123 0.000 0.967 41 D CB 1.129 41.758 40.800 -0.286 0.000 1.456 41 D HN 0.288 nan 8.370 nan 0.000 0.588 42 E N 1.546 121.672 120.200 -0.124 0.000 2.085 42 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 42 E C 1.623 178.140 176.600 -0.137 0.000 0.994 42 E CA 0.824 57.149 56.400 -0.126 0.000 0.801 42 E CB 0.095 29.718 29.700 -0.128 0.000 0.743 42 E HN 0.524 nan 8.360 nan 0.000 0.453 43 L N -0.795 120.345 121.223 -0.138 0.000 2.162 43 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 43 L C 1.537 178.404 176.870 -0.005 0.000 1.086 43 L CA 1.339 56.152 54.840 -0.045 0.000 0.778 43 L CB 0.114 42.131 42.059 -0.071 0.000 0.928 43 L HN 0.174 nan 8.230 nan 0.000 0.446 44 c N -0.657 117.747 118.600 -0.327 0.000 2.611 44 c HA 0.325 4.895 4.570 -0.000 0.000 0.282 44 c C 2.654 176.233 174.090 -0.852 0.000 1.321 44 c CA -0.264 55.618 56.329 -0.746 0.000 1.747 44 c CB -1.194 40.403 42.510 -1.521 0.000 2.124 44 c HN 0.668 nan 8.230 nan 0.000 0.531 45 G N 1.966 110.430 108.800 -0.559 0.000 2.681 45 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 45 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 45 G C 1.755 176.603 174.900 -0.087 0.000 1.210 45 G CA 1.628 46.593 45.100 -0.226 0.000 0.783 45 G HN 0.551 nan 8.290 nan 0.000 0.609 46 G N 0.285 109.031 108.800 -0.091 0.000 2.421 46 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 46 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 46 G C 1.777 176.644 174.900 -0.056 0.000 1.171 46 G CA 1.056 46.129 45.100 -0.046 0.000 0.775 46 G HN 0.389 nan 8.290 nan 0.000 0.543 47 L N -0.110 121.041 121.223 -0.120 0.000 2.012 47 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 47 L C 2.622 179.467 176.870 -0.041 0.000 1.073 47 L CA 1.469 56.244 54.840 -0.109 0.000 0.748 47 L CB -0.692 41.279 42.059 -0.147 0.000 0.891 47 L HN 0.349 nan 8.230 nan 0.000 0.431 48 W N 0.157 121.412 121.300 -0.075 0.000 2.335 48 W HA -0.183 4.476 4.660 -0.002 0.000 0.311 48 W C 2.866 179.309 176.519 -0.128 0.000 1.213 48 W CA 1.417 58.693 57.345 -0.115 0.000 1.274 48 W CB -1.099 28.354 29.460 -0.012 0.000 1.148 48 W HN 0.203 nan 8.180 nan 0.000 0.498 49 R N -0.265 120.333 120.500 0.165 0.000 2.092 49 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 49 R C 2.307 178.620 176.300 0.021 0.000 1.119 49 R CA 1.202 57.358 56.100 0.093 0.000 0.970 49 R CB -0.834 29.513 30.300 0.080 0.000 0.864 49 R HN 0.193 nan 8.270 nan 0.000 0.440 50 L N 0.009 121.206 121.223 -0.044 0.000 2.141 50 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 50 L C 2.231 178.991 176.870 -0.185 0.000 1.094 50 L CA 0.734 55.504 54.840 -0.117 0.000 0.763 50 L CB -0.249 41.715 42.059 -0.158 0.000 0.908 50 L HN 0.048 nan 8.230 nan 0.000 0.437 51 V N 0.187 119.958 119.914 -0.238 0.000 2.295 51 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 51 V C 2.327 178.326 176.094 -0.159 0.000 1.049 51 V CA 1.674 63.772 62.300 -0.338 0.000 1.024 51 V CB -0.288 31.195 31.823 -0.566 0.000 0.648 51 V HN 0.346 nan 8.190 nan 0.000 0.447 52 L N -0.057 121.140 121.223 -0.044 0.000 2.072 52 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 52 L C 2.732 179.679 176.870 0.128 0.000 1.079 52 L CA 1.443 56.324 54.840 0.067 0.000 0.752 52 L CB -0.871 41.304 42.059 0.193 0.000 0.906 52 L HN 0.337 nan 8.230 nan 0.000 0.436 53 A N -0.663 122.225 122.820 0.113 0.000 1.933 53 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 53 A C 2.313 179.962 177.584 0.108 0.000 1.175 53 A CA 1.495 53.622 52.037 0.149 0.000 0.628 53 A CB -0.509 18.527 19.000 0.060 0.000 0.814 53 A HN 0.410 nan 8.150 nan 0.000 0.444 54 Q N 0.067 119.863 119.800 -0.008 0.000 2.084 54 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 54 Q C 2.205 178.195 176.000 -0.017 0.000 0.978 54 Q CA 1.553 57.328 55.803 -0.048 0.000 0.844 54 Q CB -0.254 28.391 28.738 -0.156 0.000 0.898 54 Q HN 0.711 nan 8.270 nan 0.000 0.426 55 R N -1.288 119.184 120.500 -0.047 0.000 2.115 55 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 55 R C 2.018 178.254 176.300 -0.106 0.000 1.111 55 R CA 1.285 57.321 56.100 -0.106 0.000 0.976 55 R CB -0.264 29.927 30.300 -0.182 0.000 0.870 55 R HN 0.361 nan 8.270 nan 0.000 0.445 56 W N 0.273 121.546 121.300 -0.044 0.000 2.409 56 W HA -0.128 4.532 4.660 -0.000 0.000 0.299 56 W C 2.169 178.667 176.519 -0.035 0.000 1.203 56 W CA 0.343 57.670 57.345 -0.031 0.000 1.298 56 W CB 0.067 29.519 29.460 -0.013 0.000 1.127 56 W HN -0.021 nan 8.180 nan 0.000 0.528 57 M N 0.166 119.901 119.600 0.225 0.000 2.108 57 M HA -0.196 4.283 4.480 -0.000 0.000 0.261 57 M C 1.820 178.166 176.300 0.077 0.000 1.066 57 M CA 1.616 56.987 55.300 0.118 0.000 1.107 57 M CB -1.503 31.137 32.600 0.066 0.000 1.356 57 M HN -0.003 nan 8.290 nan 0.000 0.406 58 E N -0.031 120.198 120.200 0.048 0.000 2.028 58 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 58 E C 2.193 178.801 176.600 0.013 0.000 0.988 58 E CA 1.038 57.449 56.400 0.018 0.000 0.799 58 E CB -0.354 29.340 29.700 -0.010 0.000 0.755 58 E HN 0.494 nan 8.360 nan 0.000 0.447 59 R N 0.474 120.972 120.500 -0.004 0.000 2.097 59 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 59 R C 2.633 178.984 176.300 0.084 0.000 1.135 59 R CA 1.286 57.378 56.100 -0.013 0.000 0.934 59 R CB -0.575 29.631 30.300 -0.156 0.000 0.846 59 R HN 0.151 nan 8.270 nan 0.000 0.431 60 L N 0.740 122.067 121.223 0.174 0.000 2.349 60 L HA -0.178 4.162 4.340 -0.000 0.000 0.220 60 L C 2.153 179.039 176.870 0.027 0.000 1.130 60 L CA 1.175 56.080 54.840 0.108 0.000 0.791 60 L CB -0.299 41.790 42.059 0.050 0.000 0.918 60 L HN 0.191 nan 8.230 nan 0.000 0.444 61 K N -0.348 120.069 120.400 0.028 0.000 2.217 61 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 61 K C 2.062 178.665 176.600 0.005 0.000 1.051 61 K CA 1.583 57.873 56.287 0.006 0.000 0.952 61 K CB -0.017 32.487 32.500 0.007 0.000 0.736 61 K HN 0.417 nan 8.250 nan 0.000 0.453 62 T N -1.983 112.580 114.554 0.015 0.000 3.085 62 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 62 T C 1.402 176.115 174.700 0.022 0.000 1.127 62 T CA 0.688 62.795 62.100 0.013 0.000 1.103 62 T CB 0.050 68.923 68.868 0.009 0.000 0.921 62 T HN 0.048 nan 8.240 nan 0.000 0.510 63 V N -2.436 117.497 119.914 0.032 0.000 3.159 63 V HA 0.831 4.951 4.120 -0.000 0.000 0.333 63 V C 0.457 176.564 176.094 0.022 0.000 1.424 63 V CA -0.818 61.508 62.300 0.043 0.000 1.125 63 V CB -0.654 31.224 31.823 0.091 0.000 1.075 63 V HN 0.557 nan 8.190 nan 0.000 0.482 64 A N 0.578 123.397 122.820 -0.002 0.000 2.306 64 A HA 0.858 5.178 4.320 -0.000 0.000 0.330 64 A C 0.720 178.293 177.584 -0.019 0.000 1.146 64 A CA 0.073 52.096 52.037 -0.022 0.000 0.827 64 A CB 0.733 19.707 19.000 -0.043 0.000 1.178 64 A HN 0.907 nan 8.150 nan 0.000 0.490 65 G N 0.149 108.935 108.800 -0.024 0.000 2.544 65 G HA2 0.367 4.327 3.960 -0.000 0.000 0.242 65 G HA3 0.367 4.327 3.960 -0.000 0.000 0.242 65 G C 1.201 176.077 174.900 -0.039 0.000 1.247 65 G CA 0.439 45.524 45.100 -0.025 0.000 0.840 65 G HN 1.594 nan 8.290 nan 0.000 0.578 66 S N 1.091 116.770 115.700 -0.034 0.000 2.399 66 S HA -0.251 4.219 4.470 -0.000 0.000 0.235 66 S C 1.851 176.416 174.600 -0.059 0.000 1.063 66 S CA 1.814 59.990 58.200 -0.039 0.000 1.070 66 S CB -0.244 62.937 63.200 -0.032 0.000 0.904 66 S HN 0.639 nan 8.310 nan 0.000 0.456 67 K N -0.231 120.120 120.400 -0.081 0.000 2.305 67 K HA 0.199 4.519 4.320 -0.000 0.000 0.199 67 K C 2.054 178.560 176.600 -0.157 0.000 1.047 67 K CA 0.906 57.117 56.287 -0.126 0.000 0.976 67 K CB -0.201 32.202 32.500 -0.163 0.000 0.765 67 K HN 0.428 nan 8.250 nan 0.000 0.474 68 M N 1.388 120.913 119.600 -0.125 0.000 2.349 68 M HA -0.066 4.414 4.480 -0.000 0.000 0.266 68 M C 1.733 177.984 176.300 -0.082 0.000 1.076 68 M CA 1.542 56.773 55.300 -0.115 0.000 1.126 68 M CB 0.008 32.559 32.600 -0.081 0.000 1.392 68 M HN 0.006 nan 8.290 nan 0.000 0.440 69 Q N -0.509 119.252 119.800 -0.065 0.000 2.084 69 Q HA -0.092 4.247 4.340 -0.000 0.000 0.202 69 Q C 1.977 177.949 176.000 -0.046 0.000 0.978 69 Q CA 1.530 57.305 55.803 -0.046 0.000 0.844 69 Q CB -0.602 28.114 28.738 -0.037 0.000 0.898 69 Q HN 0.730 nan 8.270 nan 0.000 0.426 70 G N 0.777 109.542 108.800 -0.059 0.000 2.418 70 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 70 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 70 G C 1.394 176.264 174.900 -0.049 0.000 1.158 70 G CA 0.393 45.461 45.100 -0.053 0.000 0.771 70 G HN 0.179 nan 8.290 nan 0.000 0.545 71 L N -0.272 120.910 121.223 -0.067 0.000 2.083 71 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 71 L C 2.882 179.740 176.870 -0.021 0.000 1.083 71 L CA 0.528 55.340 54.840 -0.046 0.000 0.752 71 L CB -0.301 41.719 42.059 -0.067 0.000 0.899 71 L HN 0.223 nan 8.230 nan 0.000 0.433 72 L N -0.587 120.620 121.223 -0.028 0.000 2.049 72 L HA -0.172 4.168 4.340 -0.000 0.000 0.203 72 L C 2.572 179.440 176.870 -0.003 0.000 1.074 72 L CA 0.886 55.718 54.840 -0.014 0.000 0.749 72 L CB -0.473 41.573 42.059 -0.022 0.000 0.907 72 L HN 0.179 nan 8.230 nan 0.000 0.439 73 E N 0.893 121.086 120.200 -0.011 0.000 2.233 73 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 73 E C 2.095 178.692 176.600 -0.006 0.000 1.004 73 E CA 1.584 57.978 56.400 -0.011 0.000 0.819 73 E CB -0.006 29.681 29.700 -0.022 0.000 0.738 73 E HN 0.285 nan 8.360 nan 0.000 0.478 74 R N -0.964 119.536 120.500 0.001 0.000 2.173 74 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 74 R C 2.290 178.612 176.300 0.036 0.000 1.035 74 R CA 0.838 56.947 56.100 0.014 0.000 1.004 74 R CB 0.097 30.405 30.300 0.013 0.000 0.917 74 R HN 0.070 nan 8.270 nan 0.000 0.462 75 V N 1.562 121.497 119.914 0.035 0.000 2.591 75 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 75 V C 1.823 177.944 176.094 0.045 0.000 1.053 75 V CA 1.481 63.812 62.300 0.052 0.000 1.068 75 V CB -0.385 31.464 31.823 0.044 0.000 0.689 75 V HN 0.314 nan 8.190 nan 0.000 0.462 76 N N 0.920 119.640 118.700 0.034 0.000 2.244 76 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 76 N C 1.925 177.472 175.510 0.062 0.000 1.016 76 N CA 2.070 55.143 53.050 0.039 0.000 0.866 76 N CB -0.252 38.261 38.487 0.043 0.000 0.980 76 N HN 0.591 nan 8.380 nan 0.000 0.430 77 T N -2.339 112.244 114.554 0.048 0.000 2.962 77 T HA 0.007 4.356 4.350 -0.000 0.000 0.270 77 T C 1.394 176.165 174.700 0.120 0.000 1.088 77 T CA 0.735 62.870 62.100 0.058 0.000 1.127 77 T CB -0.183 68.693 68.868 0.014 0.000 0.883 77 T HN 0.089 nan 8.240 nan 0.000 0.493 78 E N 1.649 121.915 120.200 0.109 0.000 2.208 78 E HA 0.048 4.397 4.350 -0.000 0.000 0.193 78 E C 1.939 178.631 176.600 0.153 0.000 0.988 78 E CA 0.966 57.459 56.400 0.154 0.000 0.828 78 E CB -0.116 29.680 29.700 0.160 0.000 0.763 78 E HN 0.880 nan 8.360 nan 0.000 0.478 79 I N -2.723 117.831 120.570 -0.026 0.000 4.009 79 I HA 0.207 4.377 4.170 -0.000 0.000 0.331 79 I C 1.746 177.506 176.117 -0.595 0.000 1.462 79 I CA -0.262 60.784 61.300 -0.424 0.000 1.117 79 I CB -0.076 37.723 38.000 -0.334 0.000 1.091 79 I HN -0.101 nan 8.210 nan 0.000 0.410 80 H N 2.457 121.361 119.070 -0.276 0.000 2.521 80 H HA -0.150 4.406 4.556 0.000 0.000 0.286 80 H C 1.830 177.073 175.328 -0.141 0.000 1.034 80 H CA 1.920 57.867 56.048 -0.168 0.000 1.278 80 H CB 0.037 29.785 29.762 -0.023 0.000 1.386 80 H HN 0.679 nan 8.280 nan 0.000 0.567 81 F N 0.773 120.755 119.950 0.053 0.000 2.307 81 F HA -0.144 4.383 4.527 -0.001 0.000 0.301 81 F C 2.333 178.205 175.800 0.119 0.000 1.076 81 F CA 0.897 58.941 58.000 0.074 0.000 1.383 81 F CB -1.391 37.571 39.000 -0.062 0.000 1.055 81 F HN -0.019 nan 8.300 nan 0.000 0.526 82 V N -0.525 119.098 119.914 -0.485 0.000 2.594 82 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 82 V C 2.222 178.406 176.094 0.150 0.000 1.069 82 V CA 2.012 64.268 62.300 -0.074 0.000 1.082 82 V CB -1.969 29.594 31.823 -0.434 0.000 0.680 82 V HN 0.610 nan 8.190 nan 0.000 0.469 83 T N -2.911 111.593 114.554 -0.083 0.000 3.118 83 T HA 0.029 4.379 4.350 -0.000 0.000 0.260 83 T C 1.643 176.381 174.700 0.064 0.000 1.139 83 T CA 0.932 62.998 62.100 -0.056 0.000 1.085 83 T CB -0.457 68.220 68.868 -0.317 0.000 0.934 83 T HN 0.564 nan 8.240 nan 0.000 0.518 84 K N -0.030 120.476 120.400 0.177 0.000 2.288 84 K HA 0.113 4.433 4.320 -0.000 0.000 0.201 84 K C 0.475 177.164 176.600 0.148 0.000 1.048 84 K CA 0.235 56.641 56.287 0.198 0.000 0.956 84 K CB -0.124 32.586 32.500 0.350 0.000 0.746 84 K HN 0.415 nan 8.250 nan 0.000 0.461 85 c N 0.695 119.419 118.600 0.206 0.000 2.365 85 c HA 0.474 5.044 4.570 -0.000 0.000 0.349 85 c C 0.790 174.881 174.090 0.001 0.000 1.191 85 c CA -1.290 55.044 56.329 0.009 0.000 2.114 85 c CB 1.044 43.453 42.510 -0.168 0.000 2.367 85 c HN 0.347 nan 8.230 nan 0.000 0.530 86 A N 2.086 124.843 122.820 -0.105 0.000 3.063 86 A HA 0.427 4.746 4.320 -0.000 0.000 0.263 86 A C -0.127 177.418 177.584 -0.064 0.000 1.736 86 A CA -0.131 51.881 52.037 -0.042 0.000 1.408 86 A CB -0.863 18.112 19.000 -0.042 0.000 1.108 86 A HN 0.720 nan 8.150 nan 0.000 0.621 87 F N 0.931 120.914 119.950 0.055 0.000 2.538 87 F HA 0.125 4.652 4.527 -0.000 0.000 0.371 87 F C 1.208 177.025 175.800 0.027 0.000 1.087 87 F CA 0.708 58.747 58.000 0.064 0.000 1.250 87 F CB 0.663 39.708 39.000 0.075 0.000 1.110 87 F HN 0.404 nan 8.300 nan 0.000 0.570 88 Q N 4.161 124.065 119.800 0.173 0.000 2.312 88 Q HA 0.293 4.633 4.340 -0.000 0.000 0.236 88 Q C -2.147 173.896 176.000 0.072 0.000 0.965 88 Q CA -2.179 53.675 55.803 0.086 0.000 0.894 88 Q CB 0.460 29.225 28.738 0.045 0.000 1.225 88 Q HN 0.268 nan 8.270 nan 0.000 0.478 89 P HA 0.106 nan 4.420 nan 0.000 0.265 89 P C -2.349 174.950 177.300 -0.001 0.000 1.193 89 P CA -0.809 62.299 63.100 0.014 0.000 0.765 89 P CB -0.333 31.369 31.700 0.003 0.000 0.823 90 P HA 0.029 nan 4.420 nan 0.000 0.263 90 P C -2.114 175.174 177.300 -0.020 0.000 1.175 90 P CA -0.521 62.571 63.100 -0.014 0.000 0.761 90 P CB -0.864 30.888 31.700 0.086 0.000 0.794 91 P HA 0.063 nan 4.420 nan 0.000 0.272 91 P C 0.424 177.707 177.300 -0.029 0.000 1.223 91 P CA 0.007 63.074 63.100 -0.055 0.000 0.784 91 P CB 0.682 32.326 31.700 -0.093 0.000 0.923 92 S N 1.100 116.790 115.700 -0.016 0.000 2.400 92 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 92 S C 1.814 176.408 174.600 -0.009 0.000 1.025 92 S CA 1.738 59.937 58.200 -0.001 0.000 0.993 92 S CB -1.012 62.186 63.200 -0.003 0.000 0.808 92 S HN 0.750 nan 8.310 nan 0.000 0.478 93 c N 0.473 119.053 118.600 -0.033 0.000 2.432 93 c HA 0.225 4.795 4.570 -0.000 0.000 0.280 93 c C 1.096 175.143 174.090 -0.072 0.000 1.353 93 c CA -0.995 55.308 56.329 -0.044 0.000 1.766 93 c CB -1.737 40.743 42.510 -0.050 0.000 1.924 93 c HN 0.348 nan 8.230 nan 0.000 0.509 94 L N 3.079 124.239 121.223 -0.104 0.000 2.698 94 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 94 L C 0.410 177.148 176.870 -0.219 0.000 1.154 94 L CA 0.691 55.403 54.840 -0.214 0.000 0.964 94 L CB -0.460 41.433 42.059 -0.276 0.000 1.272 94 L HN 0.328 nan 8.230 nan 0.000 0.483 95 R N 4.855 125.217 120.500 -0.230 0.000 2.349 95 R HA 0.400 4.740 4.340 -0.000 0.000 0.299 95 R C -0.807 175.336 176.300 -0.261 0.000 1.027 95 R CA -0.339 55.690 56.100 -0.120 0.000 0.958 95 R CB 0.866 31.133 30.300 -0.054 0.000 1.047 95 R HN 0.376 nan 8.270 nan 0.000 0.468 96 F N 0.579 120.542 119.950 0.022 0.000 2.556 96 F HA 0.525 5.052 4.527 0.000 0.000 0.327 96 F C 0.286 176.115 175.800 0.048 0.000 1.059 96 F CA -0.870 57.158 58.000 0.045 0.000 0.953 96 F CB 1.906 40.944 39.000 0.063 0.000 1.227 96 F HN 0.185 nan 8.300 nan 0.000 0.478 97 V N -0.738 119.332 119.914 0.259 0.000 2.888 97 V HA 0.509 4.628 4.120 -0.000 0.000 0.309 97 V C -0.973 175.208 176.094 0.146 0.000 1.114 97 V CA -1.097 61.295 62.300 0.154 0.000 0.940 97 V CB 1.644 33.519 31.823 0.087 0.000 1.021 97 V HN 0.631 nan 8.190 nan 0.000 0.426 98 Q N 1.635 121.494 119.800 0.097 0.000 2.364 98 Q HA 0.543 4.882 4.340 -0.000 0.000 0.267 98 Q C 0.048 176.064 176.000 0.026 0.000 0.999 98 Q CA 0.505 56.343 55.803 0.059 0.000 0.886 98 Q CB 1.461 30.215 28.738 0.027 0.000 1.243 98 Q HN 1.059 nan 8.270 nan 0.000 0.415 99 T N 1.186 115.734 114.554 -0.010 0.000 2.853 99 T HA 0.292 4.642 4.350 -0.000 0.000 0.311 99 T C -0.881 173.780 174.700 -0.065 0.000 1.307 99 T CA -0.733 61.352 62.100 -0.026 0.000 1.019 99 T CB 1.019 69.881 68.868 -0.010 0.000 1.264 99 T HN 0.628 nan 8.240 nan 0.000 0.497 100 N N 1.746 120.418 118.700 -0.047 0.000 2.453 100 N HA 0.255 4.995 4.740 -0.000 0.000 0.253 100 N C 1.353 176.824 175.510 -0.064 0.000 1.252 100 N CA -0.263 52.760 53.050 -0.044 0.000 0.917 100 N CB 0.787 39.262 38.487 -0.021 0.000 1.117 100 N HN 0.533 nan 8.380 nan 0.000 0.442 101 I N 1.396 121.937 120.570 -0.048 0.000 2.614 101 I HA -0.243 3.927 4.170 -0.000 0.000 0.258 101 I C 2.115 178.196 176.117 -0.059 0.000 1.189 101 I CA 0.943 62.188 61.300 -0.091 0.000 1.462 101 I CB -0.047 37.907 38.000 -0.078 0.000 1.092 101 I HN 0.636 nan 8.210 nan 0.000 0.442 102 S N 0.868 116.551 115.700 -0.028 0.000 2.383 102 S HA -0.267 4.203 4.470 -0.000 0.000 0.227 102 S C 2.164 176.757 174.600 -0.012 0.000 1.026 102 S CA 1.176 59.367 58.200 -0.014 0.000 0.981 102 S CB -0.545 62.652 63.200 -0.005 0.000 0.818 102 S HN 0.581 nan 8.310 nan 0.000 0.472 103 R N 0.520 121.009 120.500 -0.017 0.000 2.092 103 R HA 0.085 4.425 4.340 -0.000 0.000 0.231 103 R C 2.303 178.597 176.300 -0.010 0.000 1.119 103 R CA 1.118 57.213 56.100 -0.009 0.000 0.970 103 R CB -0.511 29.783 30.300 -0.009 0.000 0.864 103 R HN 0.435 nan 8.270 nan 0.000 0.440 104 L N 0.768 121.970 121.223 -0.034 0.000 2.027 104 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 104 L C 1.973 178.836 176.870 -0.011 0.000 1.074 104 L CA 1.628 56.448 54.840 -0.034 0.000 0.745 104 L CB -0.308 41.689 42.059 -0.103 0.000 0.898 104 L HN 0.265 nan 8.230 nan 0.000 0.433 105 L N -1.134 120.080 121.223 -0.014 0.000 2.093 105 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 105 L C 2.616 179.506 176.870 0.033 0.000 1.085 105 L CA 1.221 56.067 54.840 0.011 0.000 0.755 105 L CB -0.548 41.516 42.059 0.008 0.000 0.904 105 L HN 0.416 nan 8.230 nan 0.000 0.435 106 Q N -0.097 119.719 119.800 0.026 0.000 2.050 106 Q HA -0.213 4.126 4.340 -0.000 0.000 0.202 106 Q C 2.122 178.148 176.000 0.044 0.000 0.980 106 Q CA 1.544 57.370 55.803 0.038 0.000 0.840 106 Q CB -0.014 28.740 28.738 0.026 0.000 0.898 106 Q HN 0.523 nan 8.270 nan 0.000 0.424 107 E N -0.269 119.950 120.200 0.031 0.000 2.106 107 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 107 E C 1.995 178.612 176.600 0.028 0.000 0.984 107 E CA 1.355 57.773 56.400 0.031 0.000 0.806 107 E CB -0.018 29.699 29.700 0.027 0.000 0.750 107 E HN 0.278 nan 8.360 nan 0.000 0.458 108 T N 0.460 115.028 114.554 0.024 0.000 2.788 108 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 108 T C 2.026 176.726 174.700 0.000 0.000 1.044 108 T CA 1.405 63.509 62.100 0.006 0.000 1.139 108 T CB -0.165 68.708 68.868 0.009 0.000 0.867 108 T HN 0.082 nan 8.240 nan 0.000 0.454 109 S N 0.783 116.523 115.700 0.066 0.000 2.355 109 S HA -0.113 4.357 4.470 -0.000 0.000 0.222 109 S C 1.993 176.682 174.600 0.148 0.000 1.031 109 S CA 1.309 59.611 58.200 0.170 0.000 0.993 109 S CB -0.229 63.103 63.200 0.219 0.000 0.859 109 S HN 0.573 nan 8.310 nan 0.000 0.453 110 E N 0.516 120.775 120.200 0.098 0.000 2.110 110 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 110 E C 2.391 179.017 176.600 0.042 0.000 0.988 110 E CA 1.413 57.863 56.400 0.082 0.000 0.804 110 E CB -0.180 29.555 29.700 0.060 0.000 0.745 110 E HN 0.607 nan 8.360 nan 0.000 0.458 111 Q N 0.385 120.187 119.800 0.004 0.000 2.079 111 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 111 Q C 2.206 178.160 176.000 -0.076 0.000 0.974 111 Q CA 0.958 56.747 55.803 -0.023 0.000 0.840 111 Q CB -0.004 28.718 28.738 -0.026 0.000 0.898 111 Q HN 0.281 nan 8.270 nan 0.000 0.430 112 L N -0.451 120.655 121.223 -0.195 0.000 2.141 112 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 112 L C 2.144 178.830 176.870 -0.308 0.000 1.094 112 L CA 0.519 55.101 54.840 -0.429 0.000 0.763 112 L CB -0.188 41.226 42.059 -1.076 0.000 0.908 112 L HN 0.125 nan 8.230 nan 0.000 0.437 113 V N -0.168 119.713 119.914 -0.056 0.000 2.270 113 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 113 V C 2.693 178.850 176.094 0.105 0.000 1.043 113 V CA 1.804 64.206 62.300 0.170 0.000 1.014 113 V CB -0.724 31.243 31.823 0.240 0.000 0.645 113 V HN 0.471 nan 8.190 nan 0.000 0.447 114 A N -0.556 122.313 122.820 0.081 0.000 1.933 114 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 114 A C 2.096 179.767 177.584 0.146 0.000 1.175 114 A CA 1.797 53.898 52.037 0.108 0.000 0.628 114 A CB -0.479 18.564 19.000 0.072 0.000 0.814 114 A HN 0.422 nan 8.150 nan 0.000 0.444 115 L N -0.352 120.915 121.223 0.074 0.000 2.341 115 L HA 0.047 4.387 4.340 -0.000 0.000 0.214 115 L C 2.103 179.014 176.870 0.068 0.000 1.115 115 L CA 1.765 56.654 54.840 0.083 0.000 0.820 115 L CB -0.641 41.401 42.059 -0.029 0.000 0.944 115 L HN 0.462 nan 8.230 nan 0.000 0.452 116 K N 0.189 120.594 120.400 0.009 0.000 2.020 116 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 116 K C -0.633 175.949 176.600 -0.029 0.000 1.050 116 K CA 1.975 58.247 56.287 -0.025 0.000 0.929 116 K CB -0.960 31.565 32.500 0.042 0.000 0.714 116 K HN 0.274 nan 8.250 nan 0.000 0.443 117 P HA -0.094 nan 4.420 nan 0.000 0.230 117 P C -0.032 176.987 177.300 -0.469 0.000 1.158 117 P CA 1.007 63.949 63.100 -0.265 0.000 0.769 117 P CB -0.047 31.465 31.700 -0.314 0.000 0.807 118 W N -2.494 118.820 121.300 0.023 0.000 2.773 118 W HA 0.316 4.977 4.660 0.001 0.000 0.297 118 W C 1.672 178.268 176.519 0.129 0.000 1.050 118 W CA -0.437 56.943 57.345 0.059 0.000 1.467 118 W CB -0.676 28.833 29.460 0.080 0.000 0.977 118 W HN -0.242 nan 8.180 nan 0.000 0.573 119 I N 1.521 122.262 120.570 0.284 0.000 2.381 119 I HA -0.293 3.877 4.170 -0.000 0.000 0.255 119 I C 2.171 178.464 176.117 0.294 0.000 1.140 119 I CA 2.175 63.630 61.300 0.257 0.000 1.404 119 I CB -0.309 37.556 38.000 -0.224 0.000 1.075 119 I HN -0.000 nan 8.210 nan 0.000 0.433 120 T N -3.711 110.918 114.554 0.124 0.000 3.105 120 T HA 0.235 4.584 4.350 -0.000 0.000 0.253 120 T C 1.551 176.306 174.700 0.091 0.000 1.047 120 T CA -0.176 61.980 62.100 0.093 0.000 0.944 120 T CB -0.097 68.758 68.868 -0.021 0.000 1.016 120 T HN 0.344 nan 8.240 nan 0.000 0.544 121 R N -0.040 120.533 120.500 0.122 0.000 2.287 121 R HA 0.291 4.631 4.340 -0.000 0.000 0.197 121 R C 0.530 176.872 176.300 0.070 0.000 0.900 121 R CA -0.119 56.039 56.100 0.096 0.000 1.052 121 R CB 0.320 30.685 30.300 0.110 0.000 1.117 121 R HN 0.312 nan 8.270 nan 0.000 0.568 122 Q N 1.130 120.938 119.800 0.014 0.000 2.212 122 Q HA 0.196 4.536 4.340 -0.000 0.000 0.238 122 Q C -0.685 175.041 176.000 -0.458 0.000 0.955 122 Q CA -0.347 55.272 55.803 -0.306 0.000 0.906 122 Q CB 1.262 29.610 28.738 -0.650 0.000 1.215 122 Q HN -0.008 nan 8.270 nan 0.000 0.478 123 N N 0.918 119.332 118.700 -0.477 0.000 2.424 123 N HA 0.212 4.952 4.740 -0.000 0.000 0.271 123 N C -1.026 174.238 175.510 -0.411 0.000 0.985 123 N CA -0.114 52.749 53.050 -0.311 0.000 0.921 123 N CB 0.506 38.895 38.487 -0.163 0.000 1.149 123 N HN 0.363 nan 8.380 nan 0.000 0.492 124 F N 1.486 121.426 119.950 -0.017 0.000 2.684 124 F HA 0.257 4.784 4.527 -0.000 0.000 0.298 124 F C 2.027 177.798 175.800 -0.047 0.000 1.120 124 F CA -0.354 57.649 58.000 0.005 0.000 1.332 124 F CB 0.301 39.371 39.000 0.117 0.000 0.986 124 F HN 0.421 nan 8.300 nan 0.000 0.524 125 S N 0.834 116.559 115.700 0.042 0.000 2.387 125 S HA -0.261 4.209 4.470 -0.000 0.000 0.230 125 S C 2.199 176.809 174.600 0.016 0.000 1.035 125 S CA 1.731 59.924 58.200 -0.012 0.000 1.014 125 S CB -0.308 62.872 63.200 -0.034 0.000 0.836 125 S HN 0.585 nan 8.310 nan 0.000 0.466 126 R N 0.217 120.750 120.500 0.054 0.000 2.323 126 R HA 0.152 4.492 4.340 -0.000 0.000 0.198 126 R C 1.320 177.739 176.300 0.198 0.000 0.988 126 R CA 0.877 57.033 56.100 0.093 0.000 1.041 126 R CB -0.854 29.487 30.300 0.069 0.000 0.926 126 R HN 0.321 nan 8.270 nan 0.000 0.476 127 c N 0.522 119.261 118.600 0.232 0.000 2.696 127 c HA 0.275 4.845 4.570 -0.000 0.000 0.264 127 c C 2.136 176.550 174.090 0.540 0.000 1.288 127 c CA -0.380 56.235 56.329 0.476 0.000 1.717 127 c CB -0.692 42.050 42.510 0.386 0.000 1.893 127 c HN 0.514 nan 8.230 nan 0.000 0.577 128 L N 0.816 122.087 121.223 0.081 0.000 2.261 128 L HA -0.101 4.239 4.340 -0.000 0.000 0.216 128 L C 0.928 177.890 176.870 0.154 0.000 1.114 128 L CA 1.256 56.025 54.840 -0.118 0.000 0.777 128 L CB -0.345 41.608 42.059 -0.177 0.000 0.910 128 L HN 0.308 nan 8.230 nan 0.000 0.440 129 E N 0.488 120.814 120.200 0.210 0.000 2.102 129 E HA 0.355 4.704 4.350 -0.000 0.000 0.263 129 E C -0.930 175.680 176.600 0.016 0.000 0.894 129 E CA -0.545 55.921 56.400 0.110 0.000 0.746 129 E CB 0.917 30.663 29.700 0.077 0.000 1.129 129 E HN -0.074 nan 8.360 nan 0.000 0.416 130 L N 3.483 124.517 121.223 -0.315 0.000 2.416 130 L HA 0.227 4.566 4.340 -0.000 0.000 0.272 130 L C 0.446 176.861 176.870 -0.758 0.000 1.161 130 L CA 0.672 54.848 54.840 -1.107 0.000 0.845 130 L CB 0.624 42.127 42.059 -0.926 0.000 1.119 130 L HN 0.535 nan 8.230 nan 0.000 0.464 131 Q N 1.369 120.570 119.800 -0.997 0.000 2.387 131 Q HA 0.578 4.918 4.340 -0.000 0.000 0.273 131 Q C -1.213 174.632 176.000 -0.259 0.000 1.089 131 Q CA -0.816 54.773 55.803 -0.357 0.000 0.824 131 Q CB 2.364 31.087 28.738 -0.024 0.000 1.367 131 Q HN 0.628 nan 8.270 nan 0.000 0.443 132 c N 0.863 119.385 118.600 -0.130 0.000 2.345 132 c HA 0.367 4.937 4.570 -0.000 0.000 0.370 132 c C 0.166 174.246 174.090 -0.016 0.000 1.209 132 c CA -0.778 55.501 56.329 -0.084 0.000 2.133 132 c CB 1.078 43.535 42.510 -0.088 0.000 2.293 132 c HN 0.767 nan 8.230 nan 0.000 0.544 133 Q N 1.499 121.295 119.800 -0.006 0.000 2.368 133 Q HA 0.292 4.632 4.340 -0.000 0.000 0.237 133 Q C -1.716 174.285 176.000 0.001 0.000 0.987 133 Q CA -0.684 55.127 55.803 0.013 0.000 0.896 133 Q CB 0.056 28.800 28.738 0.011 0.000 1.241 133 Q HN 0.550 nan 8.270 nan 0.000 0.485 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P CA 0.000 63.102 63.100 0.003 0.000 0.800 134 P CB 0.000 31.704 31.700 0.007 0.000 0.726