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 2bsj_1_B DATA FIRST_RESID 2 DATA SEQUENCE QTTFTELMQQ LFLKLGLNHQ VNENDVYTFE VDGHIQVLIA CYHQQWVQLF DATA SEQUENCE SELGADLPTN DNLFGEHWPA HVQGRLDGKS ILWSQQSLVG LDIDEMQAWL DATA SEQUENCE ERFIDDIEQR KEPQNTXXXX XXXSPILFI 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.005 176.000 0.009 0.000 1.003 2 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 2 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 3 T N 2.501 117.061 114.554 0.010 0.000 2.853 3 T HA 0.338 4.654 4.350 -0.057 0.000 0.298 3 T C 0.551 175.276 174.700 0.042 0.000 0.978 3 T CA 0.156 62.267 62.100 0.018 0.000 1.152 3 T CB 0.221 69.095 68.868 0.010 0.000 0.914 3 T HN 0.631 nan 8.240 nan 0.000 0.539 4 T N 1.278 115.864 114.554 0.053 0.000 2.828 4 T HA 0.228 4.544 4.350 -0.057 0.000 0.290 4 T C 1.147 175.930 174.700 0.138 0.000 1.019 4 T CA -0.810 61.350 62.100 0.099 0.000 1.031 4 T CB 0.342 69.269 68.868 0.097 0.000 1.001 4 T HN 0.394 nan 8.240 nan 0.000 0.531 5 F N 1.817 121.797 119.950 0.050 0.000 2.126 5 F HA -0.067 4.432 4.527 -0.048 0.000 0.299 5 F C 2.456 178.294 175.800 0.064 0.000 1.096 5 F CA 2.158 60.197 58.000 0.065 0.000 1.255 5 F CB -1.153 37.913 39.000 0.110 0.000 0.997 5 F HN 0.722 nan 8.300 nan 0.000 0.479 6 T N 0.003 114.586 114.554 0.048 0.000 2.746 6 T HA -0.202 4.113 4.350 -0.057 0.000 0.267 6 T C 1.734 176.386 174.700 -0.080 0.000 1.039 6 T CA 1.808 63.900 62.100 -0.012 0.000 1.142 6 T CB -0.358 68.594 68.868 0.139 0.000 0.866 6 T HN 0.372 nan 8.240 nan 0.000 0.444 7 E N 0.511 120.691 120.200 -0.033 0.000 2.051 7 E HA -0.091 4.224 4.350 -0.057 0.000 0.192 7 E C 2.116 178.661 176.600 -0.092 0.000 0.991 7 E CA 0.770 57.149 56.400 -0.035 0.000 0.799 7 E CB -0.270 29.426 29.700 -0.006 0.000 0.748 7 E HN 0.195 nan 8.360 nan 0.000 0.449 8 L N 0.418 121.565 121.223 -0.127 0.000 1.989 8 L HA -0.213 4.093 4.340 -0.057 0.000 0.211 8 L C 2.118 178.820 176.870 -0.280 0.000 1.071 8 L CA 1.751 56.493 54.840 -0.162 0.000 0.749 8 L CB -0.230 41.761 42.059 -0.112 0.000 0.890 8 L HN 0.177 nan 8.230 nan 0.000 0.431 9 M N -1.208 118.099 119.600 -0.489 0.000 2.156 9 M HA -0.152 4.293 4.480 -0.057 0.000 0.264 9 M C 2.265 178.393 176.300 -0.286 0.000 1.067 9 M CA 1.454 56.368 55.300 -0.644 0.000 1.131 9 M CB -1.095 30.619 32.600 -1.475 0.000 1.368 9 M HN 0.404 nan 8.290 nan 0.000 0.416 10 Q N -0.356 119.353 119.800 -0.153 0.000 2.061 10 Q HA -0.263 4.043 4.340 -0.057 0.000 0.204 10 Q C 2.111 178.104 176.000 -0.013 0.000 0.984 10 Q CA 1.820 57.636 55.803 0.022 0.000 0.846 10 Q CB -0.264 28.504 28.738 0.051 0.000 0.902 10 Q HN 0.539 nan 8.270 nan 0.000 0.421 11 Q N 0.500 120.258 119.800 -0.070 0.000 2.096 11 Q HA -0.201 4.105 4.340 -0.057 0.000 0.204 11 Q C 1.997 177.920 176.000 -0.127 0.000 0.982 11 Q CA 1.178 56.936 55.803 -0.076 0.000 0.850 11 Q CB -0.121 28.571 28.738 -0.075 0.000 0.901 11 Q HN 0.308 nan 8.270 nan 0.000 0.422 12 L N -0.527 120.564 121.223 -0.221 0.000 2.017 12 L HA -0.103 4.203 4.340 -0.057 0.000 0.208 12 L C 1.748 178.355 176.870 -0.439 0.000 1.073 12 L CA 1.770 56.393 54.840 -0.362 0.000 0.745 12 L CB -0.527 41.207 42.059 -0.542 0.000 0.894 12 L HN 0.266 nan 8.230 nan 0.000 0.432 13 F N -0.817 118.959 119.950 -0.290 0.000 2.259 13 F HA -0.106 4.413 4.527 -0.013 0.000 0.298 13 F C 2.232 177.926 175.800 -0.177 0.000 1.088 13 F CA 1.035 58.826 58.000 -0.348 0.000 1.358 13 F CB -0.568 38.045 39.000 -0.646 0.000 1.040 13 F HN 0.001 nan 8.300 nan 0.000 0.505 14 L N -0.032 121.214 121.223 0.039 0.000 2.042 14 L HA -0.287 4.019 4.340 -0.057 0.000 0.210 14 L C 2.529 179.385 176.870 -0.024 0.000 1.076 14 L CA 1.631 56.486 54.840 0.024 0.000 0.749 14 L CB -0.633 41.435 42.059 0.015 0.000 0.893 14 L HN 0.118 nan 8.230 nan 0.000 0.432 15 K N 0.458 120.811 120.400 -0.079 0.000 2.057 15 K HA -0.139 4.147 4.320 -0.057 0.000 0.206 15 K C 2.082 178.624 176.600 -0.097 0.000 1.050 15 K CA 1.130 57.364 56.287 -0.089 0.000 0.935 15 K CB 0.040 32.467 32.500 -0.121 0.000 0.715 15 K HN 0.248 nan 8.250 nan 0.000 0.439 16 L N -0.614 120.519 121.223 -0.150 0.000 2.209 16 L HA 0.092 4.398 4.340 -0.057 0.000 0.207 16 L C 1.262 178.093 176.870 -0.065 0.000 1.094 16 L CA 0.633 55.381 54.840 -0.153 0.000 0.790 16 L CB -0.271 41.603 42.059 -0.307 0.000 0.932 16 L HN 0.533 nan 8.230 nan 0.000 0.447 17 G N 1.234 110.028 108.800 -0.011 0.000 2.221 17 G HA2 -0.279 3.647 3.960 -0.057 0.000 0.265 17 G HA3 -0.279 3.647 3.960 -0.057 0.000 0.265 17 G C 0.030 174.967 174.900 0.062 0.000 1.041 17 G CA 0.020 45.142 45.100 0.037 0.000 0.807 17 G HN 0.220 nan 8.290 nan 0.000 0.502 18 L N 0.109 121.387 121.223 0.092 0.000 2.325 18 L HA 0.376 4.682 4.340 -0.057 0.000 0.279 18 L C 0.352 177.364 176.870 0.235 0.000 1.054 18 L CA -1.244 53.666 54.840 0.117 0.000 0.804 18 L CB 0.905 42.978 42.059 0.023 0.000 1.200 18 L HN 0.037 nan 8.230 nan 0.000 0.436 19 N N 3.276 122.083 118.700 0.178 0.000 2.454 19 N HA 0.119 4.824 4.740 -0.057 0.000 0.260 19 N C -0.569 175.072 175.510 0.219 0.000 1.218 19 N CA 0.205 53.346 53.050 0.151 0.000 0.904 19 N CB 0.286 38.821 38.487 0.081 0.000 1.065 19 N HN 0.597 nan 8.380 nan 0.000 0.462 20 H N -0.630 118.417 119.070 -0.038 0.000 2.990 20 H HA 0.479 5.009 4.556 -0.043 0.000 0.336 20 H C -1.279 173.968 175.328 -0.135 0.000 1.306 20 H CA -0.824 55.171 56.048 -0.090 0.000 1.118 20 H CB 0.800 30.304 29.762 -0.429 0.000 1.856 20 H HN 0.252 nan 8.280 nan 0.000 0.538 21 Q N 0.218 119.934 119.800 -0.140 0.000 2.399 21 Q HA 0.636 4.941 4.340 -0.057 0.000 0.276 21 Q C -1.015 174.867 176.000 -0.197 0.000 1.098 21 Q CA -1.075 54.602 55.803 -0.211 0.000 0.827 21 Q CB 3.289 31.963 28.738 -0.108 0.000 1.386 21 Q HN 0.468 nan 8.270 nan 0.000 0.443 22 V N 2.458 122.214 119.914 -0.263 0.000 2.409 22 V HA 0.375 4.460 4.120 -0.057 0.000 0.290 22 V C -0.460 175.494 176.094 -0.234 0.000 1.017 22 V CA -1.064 60.999 62.300 -0.395 0.000 0.841 22 V CB 1.112 32.621 31.823 -0.524 0.000 1.003 22 V HN 0.867 nan 8.190 nan 0.000 0.426 23 N N 3.599 122.199 118.700 -0.166 0.000 2.294 23 N HA 0.087 4.792 4.740 -0.057 0.000 0.248 23 N C 0.529 175.996 175.510 -0.073 0.000 1.300 23 N CA -0.236 52.762 53.050 -0.087 0.000 0.925 23 N CB 0.615 39.081 38.487 -0.034 0.000 1.188 23 N HN 0.610 nan 8.380 nan 0.000 0.512 24 E N -1.731 118.448 120.200 -0.035 0.000 2.502 24 E HA -0.012 4.303 4.350 -0.057 0.000 0.194 24 E C 0.331 176.932 176.600 0.003 0.000 1.062 24 E CA 0.121 56.509 56.400 -0.021 0.000 0.867 24 E CB -0.289 29.403 29.700 -0.012 0.000 0.888 24 E HN 0.627 nan 8.360 nan 0.000 0.510 25 N N 1.007 119.715 118.700 0.014 0.000 2.235 25 N HA -0.059 4.647 4.740 -0.057 0.000 0.209 25 N C -0.553 174.999 175.510 0.070 0.000 1.122 25 N CA 0.043 53.121 53.050 0.047 0.000 0.845 25 N CB 0.351 38.874 38.487 0.060 0.000 1.004 25 N HN -0.029 nan 8.380 nan 0.000 0.499 26 D N 0.679 121.093 120.400 0.024 0.000 2.772 26 D HA -0.138 4.467 4.640 -0.057 0.000 0.233 26 D C -0.797 175.578 176.300 0.125 0.000 1.143 26 D CA 0.420 54.432 54.000 0.020 0.000 0.700 26 D CB -1.015 39.873 40.800 0.147 0.000 1.076 26 D HN 0.057 nan 8.370 nan 0.000 0.430 27 V N 1.110 121.065 119.914 0.068 0.000 2.439 27 V HA 0.245 4.331 4.120 -0.057 0.000 0.282 27 V C 0.257 176.369 176.094 0.029 0.000 1.039 27 V CA -0.417 61.998 62.300 0.191 0.000 0.913 27 V CB 1.037 32.971 31.823 0.184 0.000 0.983 27 V HN 0.002 nan 8.190 nan 0.000 0.460 28 Y N 2.568 123.008 120.300 0.233 0.000 2.323 28 Y HA 0.589 5.120 4.550 -0.033 0.000 0.331 28 Y C 0.833 176.822 175.900 0.147 0.000 1.092 28 Y CA -0.526 57.678 58.100 0.172 0.000 1.150 28 Y CB 1.769 40.387 38.460 0.264 0.000 1.200 28 Y HN 0.726 nan 8.280 nan 0.000 0.472 29 T N 1.537 116.215 114.554 0.207 0.000 2.900 29 T HA 0.813 5.128 4.350 -0.057 0.000 0.295 29 T C -1.099 173.765 174.700 0.272 0.000 1.044 29 T CA -0.859 61.320 62.100 0.133 0.000 0.995 29 T CB 1.567 70.437 68.868 0.004 0.000 1.072 29 T HN 0.485 nan 8.240 nan 0.000 0.473 30 F N -1.179 118.825 119.950 0.089 0.000 2.693 30 F HA 0.856 5.356 4.527 -0.044 0.000 0.309 30 F C -1.115 174.730 175.800 0.075 0.000 1.129 30 F CA -1.174 56.891 58.000 0.108 0.000 0.948 30 F CB 1.644 40.775 39.000 0.217 0.000 1.315 30 F HN 0.838 nan 8.300 nan 0.000 0.447 31 E N 1.924 122.204 120.200 0.133 0.000 2.266 31 E HA 0.731 5.047 4.350 -0.057 0.000 0.268 31 E C -1.629 175.055 176.600 0.141 0.000 0.879 31 E CA -1.053 55.357 56.400 0.016 0.000 0.762 31 E CB 2.663 32.380 29.700 0.028 0.000 1.199 31 E HN 0.910 nan 8.360 nan 0.000 0.422 32 V N -0.066 119.891 119.914 0.071 0.000 3.155 32 V HA 0.533 4.618 4.120 -0.057 0.000 0.313 32 V C -0.324 175.771 176.094 0.001 0.000 1.162 32 V CA -1.109 61.244 62.300 0.089 0.000 1.048 32 V CB 1.556 33.464 31.823 0.141 0.000 1.092 32 V HN 0.661 nan 8.190 nan 0.000 0.447 33 D N 0.795 121.188 120.400 -0.013 0.000 2.478 33 D HA 0.416 5.022 4.640 -0.057 0.000 0.234 33 D C 1.222 177.469 176.300 -0.088 0.000 1.154 33 D CA 2.139 56.094 54.000 -0.075 0.000 0.874 33 D CB 0.821 41.592 40.800 -0.049 0.000 1.198 33 D HN 1.608 nan 8.370 nan 0.000 0.455 34 G N 1.587 110.292 108.800 -0.160 0.000 2.159 34 G HA2 -0.281 3.644 3.960 -0.057 0.000 0.227 34 G HA3 -0.281 3.644 3.960 -0.057 0.000 0.227 34 G C 0.183 175.063 174.900 -0.034 0.000 0.986 34 G CA 0.088 45.130 45.100 -0.095 0.000 0.651 34 G HN 0.746 nan 8.290 nan 0.000 0.523 35 H N -1.266 117.793 119.070 -0.018 0.000 2.672 35 H HA -0.146 4.375 4.556 -0.057 0.000 0.325 35 H C 0.526 175.826 175.328 -0.048 0.000 1.158 35 H CA 1.502 57.534 56.048 -0.027 0.000 1.134 35 H CB -1.553 28.196 29.762 -0.023 0.000 1.553 35 H HN 0.650 nan 8.280 nan 0.000 0.419 36 I N 1.651 122.225 120.570 0.007 0.000 2.354 36 I HA 0.149 4.284 4.170 -0.057 0.000 0.286 36 I C 0.554 176.599 176.117 -0.119 0.000 1.007 36 I CA -0.129 61.136 61.300 -0.058 0.000 1.167 36 I CB 1.639 39.592 38.000 -0.079 0.000 1.320 36 I HN 0.154 nan 8.210 nan 0.000 0.458 37 Q N 5.603 125.321 119.800 -0.137 0.000 2.325 37 Q HA 0.559 4.864 4.340 -0.057 0.000 0.262 37 Q C -1.496 174.323 176.000 -0.302 0.000 0.968 37 Q CA -0.542 55.131 55.803 -0.216 0.000 0.877 37 Q CB 1.931 30.592 28.738 -0.128 0.000 1.253 37 Q HN 0.473 nan 8.270 nan 0.000 0.448 38 V N 5.315 124.907 119.914 -0.538 0.000 2.459 38 V HA 0.462 4.548 4.120 -0.057 0.000 0.295 38 V C -0.699 175.122 176.094 -0.454 0.000 1.029 38 V CA -0.738 61.279 62.300 -0.472 0.000 0.874 38 V CB 1.503 32.997 31.823 -0.548 0.000 0.985 38 V HN 0.691 nan 8.190 nan 0.000 0.438 39 L N 5.909 126.825 121.223 -0.512 0.000 2.329 39 L HA 0.640 4.945 4.340 -0.057 0.000 0.279 39 L C -0.474 176.191 176.870 -0.341 0.000 1.014 39 L CA -0.043 54.472 54.840 -0.542 0.000 0.814 39 L CB 1.728 43.081 42.059 -1.177 0.000 1.257 39 L HN 0.451 nan 8.230 nan 0.000 0.424 40 I N 2.379 122.994 120.570 0.075 0.000 2.418 40 I HA 0.817 4.952 4.170 -0.057 0.000 0.287 40 I C -0.314 176.103 176.117 0.499 0.000 1.008 40 I CA -0.523 60.944 61.300 0.278 0.000 1.104 40 I CB 1.776 39.998 38.000 0.370 0.000 1.264 40 I HN 0.663 nan 8.210 nan 0.000 0.438 41 A N 4.709 127.767 122.820 0.397 0.000 2.498 41 A HA 0.766 5.051 4.320 -0.057 0.000 0.298 41 A C -1.421 176.091 177.584 -0.120 0.000 1.075 41 A CA -0.553 51.633 52.037 0.247 0.000 0.714 41 A CB 1.985 21.192 19.000 0.345 0.000 1.299 41 A HN 0.801 nan 8.150 nan 0.000 0.407 42 C N 1.267 120.283 119.300 -0.474 0.000 2.408 42 C HA 0.755 5.181 4.460 -0.057 0.000 0.321 42 C C -1.213 173.737 174.990 -0.067 0.000 1.245 42 C CA -0.662 58.055 59.018 -0.502 0.000 1.523 42 C CB 0.314 27.311 27.740 -1.239 0.000 2.178 42 C HN 0.866 nan 8.230 nan 0.000 0.488 43 Y N 5.338 125.623 120.300 -0.024 0.000 2.335 43 Y HA 0.373 4.887 4.550 -0.060 0.000 0.339 43 Y C 1.027 177.052 175.900 0.209 0.000 0.987 43 Y CA 0.317 58.454 58.100 0.062 0.000 1.140 43 Y CB 0.027 38.492 38.460 0.008 0.000 1.173 43 Y HN 0.992 nan 8.280 nan 0.000 0.486 44 H N 5.374 124.164 119.070 -0.468 0.000 2.861 44 H HA -0.232 4.289 4.556 -0.059 0.000 0.289 44 H C -0.033 175.210 175.328 -0.142 0.000 1.176 44 H CA 0.535 56.348 56.048 -0.392 0.000 1.146 44 H CB -0.324 29.102 29.762 -0.560 0.000 1.330 44 H HN 0.828 nan 8.280 nan 0.000 0.379 45 Q N -1.483 118.321 119.800 0.008 0.000 2.461 45 Q HA -0.295 4.011 4.340 -0.057 0.000 0.264 45 Q C 1.065 177.064 176.000 -0.002 0.000 1.085 45 Q CA 2.030 57.842 55.803 0.014 0.000 1.006 45 Q CB -1.463 27.284 28.738 0.014 0.000 1.437 45 Q HN 0.904 nan 8.270 nan 0.000 0.514 46 Q N -1.934 117.865 119.800 -0.001 0.000 2.519 46 Q HA 0.129 4.434 4.340 -0.057 0.000 0.248 46 Q C -0.637 175.169 176.000 -0.323 0.000 0.804 46 Q CA 0.097 55.804 55.803 -0.160 0.000 0.979 46 Q CB 0.750 29.403 28.738 -0.143 0.000 1.282 46 Q HN 0.291 nan 8.270 nan 0.000 0.558 47 W N 1.333 122.696 121.300 0.104 0.000 2.475 47 W HA 0.573 5.200 4.660 -0.054 0.000 0.317 47 W C -0.972 175.594 176.519 0.078 0.000 1.046 47 W CA -0.707 56.703 57.345 0.108 0.000 1.215 47 W CB 1.822 31.356 29.460 0.124 0.000 1.335 47 W HN -0.191 nan 8.180 nan 0.000 0.471 48 V N 4.157 124.273 119.914 0.336 0.000 2.407 48 V HA 0.353 4.438 4.120 -0.057 0.000 0.278 48 V C -0.300 176.060 176.094 0.445 0.000 1.037 48 V CA -0.799 61.686 62.300 0.308 0.000 0.900 48 V CB 1.205 33.279 31.823 0.419 0.000 0.983 48 V HN 0.394 nan 8.190 nan 0.000 0.459 49 Q N 3.956 123.946 119.800 0.317 0.000 2.340 49 Q HA 0.650 4.956 4.340 -0.057 0.000 0.268 49 Q C -0.987 175.143 176.000 0.216 0.000 1.031 49 Q CA -0.269 55.722 55.803 0.313 0.000 0.804 49 Q CB 2.333 31.190 28.738 0.199 0.000 1.286 49 Q HN 0.637 nan 8.270 nan 0.000 0.448 50 L N 3.958 125.145 121.223 -0.059 0.000 2.325 50 L HA 0.716 5.021 4.340 -0.057 0.000 0.279 50 L C -0.568 176.327 176.870 0.042 0.000 1.054 50 L CA -0.816 53.783 54.840 -0.400 0.000 0.804 50 L CB 0.431 41.610 42.059 -1.466 0.000 1.200 50 L HN 0.690 nan 8.230 nan 0.000 0.436 51 F N 0.084 120.017 119.950 -0.029 0.000 2.678 51 F HA 0.686 5.179 4.527 -0.057 0.000 0.308 51 F C -0.791 175.159 175.800 0.250 0.000 1.118 51 F CA -0.793 57.356 58.000 0.250 0.000 0.959 51 F CB 1.852 40.966 39.000 0.189 0.000 1.305 51 F HN 0.287 nan 8.300 nan 0.000 0.443 52 S N 0.937 116.854 115.700 0.361 0.000 2.603 52 S HA 0.338 4.773 4.470 -0.057 0.000 0.274 52 S C -1.553 173.119 174.600 0.120 0.000 1.168 52 S CA -0.592 57.672 58.200 0.107 0.000 0.963 52 S CB 1.364 64.551 63.200 -0.021 0.000 1.078 52 S HN 0.760 nan 8.310 nan 0.000 0.477 53 E N 3.946 124.197 120.200 0.086 0.000 2.257 53 E HA 0.189 4.504 4.350 -0.057 0.000 0.278 53 E C 0.545 177.156 176.600 0.017 0.000 1.049 53 E CA -0.133 56.310 56.400 0.071 0.000 0.876 53 E CB 0.703 30.442 29.700 0.066 0.000 1.035 53 E HN 0.582 nan 8.360 nan 0.000 0.419 54 L N 2.325 123.554 121.223 0.010 0.000 2.554 54 L HA 0.097 4.403 4.340 -0.057 0.000 0.226 54 L C 1.496 178.359 176.870 -0.013 0.000 1.137 54 L CA 0.475 55.304 54.840 -0.019 0.000 0.863 54 L CB -0.212 41.830 42.059 -0.028 0.000 0.985 54 L HN 0.946 nan 8.230 nan 0.000 0.451 55 G N 0.029 108.827 108.800 -0.004 0.000 2.176 55 G HA2 -0.215 3.711 3.960 -0.057 0.000 0.253 55 G HA3 -0.215 3.711 3.960 -0.057 0.000 0.253 55 G C 0.188 175.081 174.900 -0.011 0.000 0.979 55 G CA 0.121 45.215 45.100 -0.011 0.000 0.641 55 G HN 0.622 nan 8.290 nan 0.000 0.530 56 A N -1.031 121.785 122.820 -0.006 0.000 2.593 56 A HA 0.669 4.954 4.320 -0.057 0.000 0.290 56 A C -1.375 176.209 177.584 -0.000 0.000 1.126 56 A CA 0.136 52.170 52.037 -0.005 0.000 0.695 56 A CB 1.207 20.203 19.000 -0.008 0.000 1.290 56 A HN 0.336 nan 8.150 nan 0.000 0.414 57 D N 1.280 121.680 120.400 0.000 0.000 2.441 57 D HA 0.499 5.105 4.640 -0.057 0.000 0.221 57 D C -0.203 176.097 176.300 -0.000 0.000 1.156 57 D CA 0.268 54.270 54.000 0.003 0.000 0.896 57 D CB -0.182 40.619 40.800 0.003 0.000 1.028 57 D HN 0.419 nan 8.370 nan 0.000 0.509 58 L N 3.448 124.671 121.223 -0.001 0.000 2.454 58 L HA 0.459 4.765 4.340 -0.057 0.000 0.256 58 L C -1.620 175.248 176.870 -0.003 0.000 1.136 58 L CA -2.016 52.822 54.840 -0.004 0.000 0.804 58 L CB 0.121 42.175 42.059 -0.009 0.000 1.181 58 L HN 0.242 nan 8.230 nan 0.000 0.469 59 P HA -0.006 nan 4.420 nan 0.000 0.264 59 P C -0.666 176.630 177.300 -0.006 0.000 1.183 59 P CA 0.004 63.101 63.100 -0.006 0.000 0.763 59 P CB 0.173 31.868 31.700 -0.007 0.000 0.807 60 T N 3.636 118.187 114.554 -0.004 0.000 2.831 60 T HA -0.033 4.283 4.350 -0.057 0.000 0.291 60 T C 0.550 175.245 174.700 -0.009 0.000 0.981 60 T CA 0.255 62.353 62.100 -0.003 0.000 1.174 60 T CB -0.509 68.358 68.868 -0.001 0.000 0.929 60 T HN 0.359 nan 8.240 nan 0.000 0.532 61 N N 2.591 121.284 118.700 -0.011 0.000 2.499 61 N HA 0.022 4.727 4.740 -0.057 0.000 0.281 61 N C 0.527 176.024 175.510 -0.023 0.000 1.098 61 N CA -0.568 52.471 53.050 -0.020 0.000 0.979 61 N CB 1.142 39.614 38.487 -0.024 0.000 1.121 61 N HN 0.437 nan 8.380 nan 0.000 0.466 62 D N 1.616 121.997 120.400 -0.031 0.000 2.311 62 D HA -0.120 4.486 4.640 -0.057 0.000 0.212 62 D C -0.048 176.228 176.300 -0.040 0.000 0.972 62 D CA 0.768 54.746 54.000 -0.037 0.000 0.887 62 D CB -0.140 40.629 40.800 -0.052 0.000 0.915 62 D HN 0.591 nan 8.370 nan 0.000 0.497 63 N N 0.075 118.747 118.700 -0.047 0.000 2.714 63 N HA -0.187 4.519 4.740 -0.057 0.000 0.253 63 N C -0.491 174.989 175.510 -0.050 0.000 1.024 63 N CA 0.376 53.395 53.050 -0.051 0.000 0.726 63 N CB -1.422 37.045 38.487 -0.033 0.000 0.908 63 N HN 0.344 nan 8.380 nan 0.000 0.542 64 L N -0.020 121.145 121.223 -0.096 0.000 2.456 64 L HA 0.483 4.788 4.340 -0.057 0.000 0.257 64 L C 1.256 178.035 176.870 -0.152 0.000 1.162 64 L CA -0.982 53.757 54.840 -0.167 0.000 0.808 64 L CB 0.225 42.116 42.059 -0.280 0.000 1.136 64 L HN 0.128 nan 8.230 nan 0.000 0.466 65 F N -1.019 118.834 119.950 -0.160 0.000 2.370 65 F HA 0.738 5.230 4.527 -0.059 0.000 0.319 65 F C 0.961 176.572 175.800 -0.314 0.000 1.129 65 F CA -0.179 57.642 58.000 -0.298 0.000 1.109 65 F CB 0.805 39.642 39.000 -0.273 0.000 1.262 65 F HN 0.603 nan 8.300 nan 0.000 0.534 66 G N 0.758 109.282 108.800 -0.460 0.000 2.352 66 G HA2 -0.243 3.683 3.960 -0.057 0.000 0.204 66 G HA3 -0.243 3.683 3.960 -0.057 0.000 0.204 66 G C 0.781 175.532 174.900 -0.248 0.000 1.004 66 G CA 0.136 45.094 45.100 -0.236 0.000 0.648 66 G HN 0.667 nan 8.290 nan 0.000 0.491 67 E N -0.137 119.847 120.200 -0.360 0.000 2.170 67 E HA 0.190 4.505 4.350 -0.057 0.000 0.191 67 E C 0.524 176.689 176.600 -0.723 0.000 0.981 67 E CA 0.758 56.908 56.400 -0.417 0.000 0.830 67 E CB 0.096 29.577 29.700 -0.364 0.000 0.775 67 E HN 0.747 nan 8.360 nan 0.000 0.470 68 H N -2.241 116.563 119.070 -0.443 0.000 2.851 68 H HA 0.329 4.849 4.556 -0.059 0.000 0.372 68 H C -1.613 173.387 175.328 -0.547 0.000 1.158 68 H CA -0.771 55.028 56.048 -0.414 0.000 1.159 68 H CB 1.024 30.338 29.762 -0.748 0.000 1.757 68 H HN -0.031 nan 8.280 nan 0.000 0.546 69 W N 3.980 125.338 121.300 0.096 0.000 2.463 69 W HA 0.372 4.994 4.660 -0.064 0.000 0.316 69 W C -2.277 174.242 176.519 -0.000 0.000 1.004 69 W CA -1.605 55.774 57.345 0.058 0.000 1.309 69 W CB 0.948 30.427 29.460 0.032 0.000 1.288 69 W HN 0.426 nan 8.180 nan 0.000 0.423 70 P HA 0.321 nan 4.420 nan 0.000 0.272 70 P C -0.039 177.320 177.300 0.097 0.000 1.240 70 P CA -0.292 62.882 63.100 0.122 0.000 0.791 70 P CB 0.806 32.548 31.700 0.070 0.000 0.978 71 A N 1.317 124.112 122.820 -0.040 0.000 2.466 71 A HA 0.093 4.379 4.320 -0.057 0.000 0.238 71 A C -0.023 177.629 177.584 0.112 0.000 1.074 71 A CA -0.014 51.964 52.037 -0.098 0.000 0.774 71 A CB -0.661 18.242 19.000 -0.162 0.000 1.015 71 A HN 0.671 nan 8.150 nan 0.000 0.498 72 H N 0.086 119.117 119.070 -0.065 0.000 2.541 72 H HA 0.459 4.979 4.556 -0.060 0.000 0.316 72 H C -0.901 174.262 175.328 -0.274 0.000 1.043 72 H CA -0.904 55.075 56.048 -0.116 0.000 1.232 72 H CB 1.318 30.977 29.762 -0.173 0.000 1.406 72 H HN 0.362 nan 8.280 nan 0.000 0.469 73 V N 3.855 123.488 119.914 -0.467 0.000 2.435 73 V HA 0.104 4.189 4.120 -0.057 0.000 0.290 73 V C -0.013 175.804 176.094 -0.460 0.000 1.030 73 V CA -0.670 61.249 62.300 -0.634 0.000 0.881 73 V CB 1.734 32.812 31.823 -1.242 0.000 0.983 73 V HN 0.770 nan 8.190 nan 0.000 0.445 74 Q N 2.749 122.436 119.800 -0.189 0.000 2.398 74 Q HA 0.583 4.888 4.340 -0.057 0.000 0.251 74 Q C 0.130 176.146 176.000 0.026 0.000 0.999 74 Q CA -0.242 55.526 55.803 -0.058 0.000 0.874 74 Q CB 1.341 30.057 28.738 -0.036 0.000 1.215 74 Q HN 0.958 nan 8.270 nan 0.000 0.470 75 G N 2.822 111.702 108.800 0.133 0.000 2.795 75 G HA2 0.570 4.496 3.960 -0.057 0.000 0.267 75 G HA3 0.570 4.496 3.960 -0.057 0.000 0.267 75 G C -1.242 173.729 174.900 0.118 0.000 1.362 75 G CA -0.665 44.545 45.100 0.183 0.000 1.048 75 G HN 0.583 nan 8.290 nan 0.000 0.547 76 R N -1.072 119.485 120.500 0.096 0.000 2.538 76 R HA 0.591 4.897 4.340 -0.057 0.000 0.292 76 R C -2.181 174.145 176.300 0.043 0.000 1.008 76 R CA -0.622 55.513 56.100 0.059 0.000 0.896 76 R CB 1.681 32.004 30.300 0.039 0.000 1.187 76 R HN 0.405 nan 8.270 nan 0.000 0.440 77 L N 3.962 125.207 121.223 0.037 0.000 2.505 77 L HA 0.388 4.694 4.340 -0.057 0.000 0.266 77 L C -1.132 175.748 176.870 0.018 0.000 0.954 77 L CA 0.029 54.881 54.840 0.020 0.000 0.852 77 L CB 2.022 44.094 42.059 0.022 0.000 1.282 77 L HN 0.831 nan 8.230 nan 0.000 0.403 78 D N 4.262 124.667 120.400 0.008 0.000 2.751 78 D HA -0.189 4.417 4.640 -0.057 0.000 0.233 78 D C 1.073 177.378 176.300 0.008 0.000 1.149 78 D CA 1.692 55.696 54.000 0.006 0.000 0.682 78 D CB -1.055 39.750 40.800 0.009 0.000 1.068 78 D HN 1.364 nan 8.370 nan 0.000 0.429 79 G N -1.111 107.694 108.800 0.008 0.000 2.162 79 G HA2 -0.343 3.583 3.960 -0.057 0.000 0.260 79 G HA3 -0.343 3.583 3.960 -0.057 0.000 0.260 79 G C 0.275 175.181 174.900 0.010 0.000 0.976 79 G CA 0.893 45.998 45.100 0.008 0.000 0.655 79 G HN 0.410 nan 8.290 nan 0.000 0.533 80 K N -0.037 120.373 120.400 0.016 0.000 2.443 80 K HA 0.619 4.905 4.320 -0.057 0.000 0.251 80 K C -0.131 176.487 176.600 0.030 0.000 0.972 80 K CA -0.662 55.636 56.287 0.018 0.000 0.833 80 K CB 1.732 34.242 32.500 0.015 0.000 1.317 80 K HN 0.083 nan 8.250 nan 0.000 0.441 81 S N 1.405 117.121 115.700 0.027 0.000 2.564 81 S HA 0.370 4.806 4.470 -0.057 0.000 0.278 81 S C 0.384 175.019 174.600 0.058 0.000 1.333 81 S CA -0.586 57.636 58.200 0.037 0.000 1.048 81 S CB -0.088 63.122 63.200 0.016 0.000 0.900 81 S HN 0.480 nan 8.310 nan 0.000 0.505 82 I N 0.429 121.058 120.570 0.098 0.000 2.647 82 I HA 0.731 4.867 4.170 -0.057 0.000 0.295 82 I C -1.186 175.040 176.117 0.181 0.000 1.078 82 I CA -1.147 60.247 61.300 0.157 0.000 1.048 82 I CB 1.396 39.525 38.000 0.215 0.000 1.239 82 I HN 0.370 nan 8.210 nan 0.000 0.421 83 L N 7.119 128.446 121.223 0.172 0.000 2.317 83 L HA 0.723 5.029 4.340 -0.057 0.000 0.281 83 L C -1.053 176.098 176.870 0.469 0.000 1.024 83 L CA -0.079 54.841 54.840 0.133 0.000 0.810 83 L CB 1.448 43.423 42.059 -0.140 0.000 1.240 83 L HN 0.879 nan 8.230 nan 0.000 0.427 84 W N 3.013 124.521 121.300 0.346 0.000 3.118 84 W HA 0.752 5.375 4.660 -0.062 0.000 0.328 84 W C -1.780 174.901 176.519 0.271 0.000 1.239 84 W CA -0.970 56.571 57.345 0.327 0.000 1.176 84 W CB 1.361 30.931 29.460 0.185 0.000 1.433 84 W HN 0.635 nan 8.180 nan 0.000 0.562 85 S N 1.109 117.097 115.700 0.479 0.000 2.537 85 S HA 0.469 4.904 4.470 -0.057 0.000 0.270 85 S C -1.327 173.720 174.600 0.744 0.000 1.142 85 S CA -0.510 57.977 58.200 0.479 0.000 0.870 85 S CB 1.845 65.293 63.200 0.415 0.000 1.112 85 S HN 0.608 nan 8.310 nan 0.000 0.466 86 Q N 2.288 122.536 119.800 0.747 0.000 2.456 86 Q HA 0.775 5.081 4.340 -0.057 0.000 0.284 86 Q C -1.496 174.772 176.000 0.446 0.000 1.061 86 Q CA -0.942 55.262 55.803 0.669 0.000 0.799 86 Q CB 1.908 30.955 28.738 0.515 0.000 1.445 86 Q HN 0.748 nan 8.270 nan 0.000 0.411 87 Q N -0.396 119.637 119.800 0.389 0.000 2.687 87 Q HA 0.497 4.803 4.340 -0.057 0.000 0.295 87 Q C -1.340 174.759 176.000 0.166 0.000 0.920 87 Q CA -0.969 54.963 55.803 0.215 0.000 0.766 87 Q CB 1.348 29.971 28.738 -0.191 0.000 1.467 87 Q HN 0.795 nan 8.270 nan 0.000 0.415 88 S N 0.336 115.965 115.700 -0.119 0.000 2.564 88 S HA 0.165 4.601 4.470 -0.057 0.000 0.278 88 S C 0.789 175.267 174.600 -0.204 0.000 1.333 88 S CA -0.643 57.275 58.200 -0.469 0.000 1.048 88 S CB 0.990 63.825 63.200 -0.608 0.000 0.900 88 S HN 0.673 nan 8.310 nan 0.000 0.505 89 L N 3.750 124.863 121.223 -0.184 0.000 2.131 89 L HA 0.114 4.420 4.340 -0.057 0.000 0.210 89 L C 0.640 177.478 176.870 -0.054 0.000 1.092 89 L CA 1.233 56.051 54.840 -0.036 0.000 0.759 89 L CB -0.441 41.622 42.059 0.006 0.000 0.903 89 L HN 0.662 nan 8.230 nan 0.000 0.435 90 V N 1.356 121.199 119.914 -0.117 0.000 2.585 90 V HA 0.349 4.434 4.120 -0.057 0.000 0.296 90 V C 1.596 177.647 176.094 -0.071 0.000 1.035 90 V CA 0.651 62.899 62.300 -0.086 0.000 1.084 90 V CB -0.016 31.742 31.823 -0.108 0.000 0.953 90 V HN 0.692 nan 8.190 nan 0.000 0.483 91 G N 4.085 112.858 108.800 -0.045 0.000 2.245 91 G HA2 -0.257 3.668 3.960 -0.057 0.000 0.264 91 G HA3 -0.257 3.668 3.960 -0.057 0.000 0.264 91 G C 0.052 174.933 174.900 -0.032 0.000 0.985 91 G CA 0.327 45.404 45.100 -0.039 0.000 0.625 91 G HN 0.724 nan 8.290 nan 0.000 0.536 92 L N 2.524 123.732 121.223 -0.025 0.000 2.462 92 L HA 0.555 4.860 4.340 -0.057 0.000 0.272 92 L C 0.437 177.313 176.870 0.010 0.000 1.166 92 L CA 0.041 54.879 54.840 -0.004 0.000 0.880 92 L CB 0.482 42.563 42.059 0.036 0.000 1.142 92 L HN 0.494 nan 8.230 nan 0.000 0.473 93 D N 3.379 123.784 120.400 0.009 0.000 2.553 93 D HA 0.288 4.894 4.640 -0.057 0.000 0.249 93 D C 1.030 177.333 176.300 0.005 0.000 1.062 93 D CA -0.648 53.353 54.000 0.002 0.000 1.085 93 D CB 0.549 41.345 40.800 -0.007 0.000 1.350 93 D HN 0.238 nan 8.370 nan 0.000 0.575 94 I N 0.210 120.771 120.570 -0.015 0.000 2.252 94 I HA -0.159 3.976 4.170 -0.057 0.000 0.245 94 I C 1.093 177.199 176.117 -0.019 0.000 1.102 94 I CA 1.244 62.523 61.300 -0.035 0.000 1.385 94 I CB -0.797 37.170 38.000 -0.055 0.000 1.064 94 I HN 0.423 nan 8.210 nan 0.000 0.414 95 D N 0.454 120.851 120.400 -0.005 0.000 2.144 95 D HA -0.192 4.414 4.640 -0.057 0.000 0.200 95 D C 2.085 178.409 176.300 0.041 0.000 0.978 95 D CA 0.968 54.973 54.000 0.009 0.000 0.833 95 D CB -0.051 40.753 40.800 0.007 0.000 0.961 95 D HN 0.222 nan 8.370 nan 0.000 0.470 96 E N 0.013 120.241 120.200 0.047 0.000 2.051 96 E HA -0.117 4.198 4.350 -0.057 0.000 0.192 96 E C 1.963 178.669 176.600 0.176 0.000 0.991 96 E CA 0.758 57.207 56.400 0.082 0.000 0.799 96 E CB -0.124 29.596 29.700 0.033 0.000 0.748 96 E HN 0.027 nan 8.360 nan 0.000 0.449 97 M N 0.280 119.977 119.600 0.161 0.000 2.080 97 M HA -0.189 4.257 4.480 -0.057 0.000 0.260 97 M C 2.335 178.722 176.300 0.146 0.000 1.068 97 M CA 1.781 57.217 55.300 0.228 0.000 1.109 97 M CB -1.094 31.550 32.600 0.073 0.000 1.342 97 M HN 0.287 nan 8.290 nan 0.000 0.405 98 Q N -0.571 119.256 119.800 0.044 0.000 2.046 98 Q HA -0.118 4.188 4.340 -0.057 0.000 0.200 98 Q C 1.963 178.015 176.000 0.086 0.000 0.975 98 Q CA 1.935 57.737 55.803 -0.001 0.000 0.836 98 Q CB -0.060 28.653 28.738 -0.041 0.000 0.896 98 Q HN 0.484 nan 8.270 nan 0.000 0.428 99 A N 0.096 122.995 122.820 0.131 0.000 1.933 99 A HA -0.197 4.088 4.320 -0.057 0.000 0.218 99 A C 1.700 179.461 177.584 0.295 0.000 1.175 99 A CA 1.299 53.441 52.037 0.175 0.000 0.628 99 A CB -1.183 17.908 19.000 0.152 0.000 0.814 99 A HN 0.771 nan 8.150 nan 0.000 0.444 100 W N 0.725 122.088 121.300 0.104 0.000 2.354 100 W HA -0.127 4.480 4.660 -0.088 0.000 0.315 100 W C 1.856 178.469 176.519 0.157 0.000 1.206 100 W CA 1.495 58.927 57.345 0.146 0.000 1.290 100 W CB -0.917 28.606 29.460 0.104 0.000 1.152 100 W HN 0.267 nan 8.180 nan 0.000 0.489 101 L N 0.467 121.752 121.223 0.104 0.000 2.013 101 L HA -0.291 4.015 4.340 -0.057 0.000 0.212 101 L C 2.496 179.458 176.870 0.154 0.000 1.073 101 L CA 2.202 57.065 54.840 0.038 0.000 0.753 101 L CB -0.936 41.141 42.059 0.030 0.000 0.890 101 L HN 0.045 nan 8.230 nan 0.000 0.432 102 E N -0.110 120.182 120.200 0.153 0.000 2.058 102 E HA -0.253 4.062 4.350 -0.057 0.000 0.194 102 E C 2.199 178.909 176.600 0.183 0.000 0.997 102 E CA 1.492 57.980 56.400 0.147 0.000 0.801 102 E CB -0.173 29.599 29.700 0.119 0.000 0.746 102 E HN 0.567 nan 8.360 nan 0.000 0.450 103 R N 0.205 120.862 120.500 0.262 0.000 2.153 103 R HA -0.046 4.260 4.340 -0.057 0.000 0.218 103 R C 2.109 178.608 176.300 0.331 0.000 1.072 103 R CA 0.813 57.104 56.100 0.318 0.000 0.990 103 R CB -0.506 30.044 30.300 0.417 0.000 0.889 103 R HN 0.104 nan 8.270 nan 0.000 0.452 104 F N 2.324 122.302 119.950 0.047 0.000 2.102 104 F HA -0.017 4.477 4.527 -0.055 0.000 0.298 104 F C 2.053 177.756 175.800 -0.161 0.000 1.105 104 F CA 1.108 58.935 58.000 -0.287 0.000 1.239 104 F CB -0.145 38.581 39.000 -0.457 0.000 0.991 104 F HN -0.149 nan 8.300 nan 0.000 0.474 105 I N 0.083 120.648 120.570 -0.008 0.000 2.208 105 I HA -0.316 3.819 4.170 -0.057 0.000 0.245 105 I C 2.239 178.314 176.117 -0.070 0.000 1.097 105 I CA 1.789 63.047 61.300 -0.070 0.000 1.363 105 I CB -0.599 37.435 38.000 0.056 0.000 1.051 105 I HN 0.120 nan 8.210 nan 0.000 0.413 106 D N 0.775 121.181 120.400 0.011 0.000 2.123 106 D HA -0.257 4.348 4.640 -0.057 0.000 0.196 106 D C 1.817 178.120 176.300 0.007 0.000 0.992 106 D CA 1.489 55.509 54.000 0.034 0.000 0.833 106 D CB -0.162 40.696 40.800 0.096 0.000 0.954 106 D HN 0.245 nan 8.370 nan 0.000 0.455 107 D N -0.381 120.008 120.400 -0.018 0.000 2.084 107 D HA -0.086 4.519 4.640 -0.057 0.000 0.196 107 D C 2.381 178.593 176.300 -0.146 0.000 0.985 107 D CA 0.634 54.608 54.000 -0.042 0.000 0.826 107 D CB -0.345 40.428 40.800 -0.046 0.000 0.978 107 D HN 0.283 nan 8.370 nan 0.000 0.456 108 I N 0.878 121.272 120.570 -0.292 0.000 2.113 108 I HA -0.302 3.833 4.170 -0.057 0.000 0.242 108 I C 2.333 178.366 176.117 -0.140 0.000 1.064 108 I CA 1.498 62.632 61.300 -0.276 0.000 1.320 108 I CB -0.340 37.444 38.000 -0.361 0.000 1.028 108 I HN 0.112 nan 8.210 nan 0.000 0.406 109 E N 0.059 120.200 120.200 -0.098 0.000 2.118 109 E HA -0.320 3.995 4.350 -0.057 0.000 0.195 109 E C 2.113 178.693 176.600 -0.033 0.000 0.992 109 E CA 1.360 57.730 56.400 -0.051 0.000 0.804 109 E CB -0.171 29.512 29.700 -0.027 0.000 0.741 109 E HN 0.441 nan 8.360 nan 0.000 0.458 110 Q N 1.130 120.913 119.800 -0.027 0.000 2.079 110 Q HA -0.102 4.204 4.340 -0.057 0.000 0.200 110 Q C 1.944 177.934 176.000 -0.018 0.000 0.974 110 Q CA 1.428 57.225 55.803 -0.009 0.000 0.840 110 Q CB 0.142 28.887 28.738 0.012 0.000 0.898 110 Q HN 0.105 nan 8.270 nan 0.000 0.430 111 R N -0.355 120.123 120.500 -0.037 0.000 2.090 111 R HA 0.002 4.307 4.340 -0.057 0.000 0.228 111 R C 2.188 178.468 176.300 -0.033 0.000 1.110 111 R CA 1.234 57.312 56.100 -0.037 0.000 0.973 111 R CB -0.032 30.233 30.300 -0.058 0.000 0.869 111 R HN 0.165 nan 8.270 nan 0.000 0.440 112 K N 0.276 120.653 120.400 -0.039 0.000 2.167 112 K HA -0.014 4.272 4.320 -0.057 0.000 0.203 112 K C 0.180 176.772 176.600 -0.013 0.000 1.052 112 K CA 0.775 57.046 56.287 -0.027 0.000 0.956 112 K CB 0.389 32.871 32.500 -0.030 0.000 0.735 112 K HN 0.038 nan 8.250 nan 0.000 0.451 113 E N 0.243 120.436 120.200 -0.012 0.000 2.873 113 E HA 0.129 4.444 4.350 -0.057 0.000 0.232 113 E C -2.347 174.251 176.600 -0.004 0.000 1.123 113 E CA -1.601 54.796 56.400 -0.005 0.000 0.809 113 E CB 1.614 31.313 29.700 -0.001 0.000 1.366 113 E HN 0.005 nan 8.360 nan 0.000 0.400 114 P HA -0.121 nan 4.420 nan 0.000 0.220 114 P C 0.386 177.687 177.300 0.001 0.000 1.152 114 P CA 0.848 63.947 63.100 -0.002 0.000 0.812 114 P CB 0.284 31.982 31.700 -0.003 0.000 0.792 115 Q N 0.340 120.140 119.800 0.001 0.000 3.141 115 Q HA 0.136 4.442 4.340 -0.057 0.000 0.304 115 Q C -0.120 175.881 176.000 0.003 0.000 1.305 115 Q CA 0.126 55.930 55.803 0.002 0.000 0.929 115 Q CB -1.667 27.072 28.738 0.001 0.000 1.701 115 Q HN 0.319 nan 8.270 nan 0.000 0.483 116 N N -0.261 118.442 118.700 0.004 0.000 2.491 116 N HA 0.452 5.158 4.740 -0.057 0.000 0.279 116 N C -0.417 175.096 175.510 0.006 0.000 1.236 116 N CA -0.467 52.586 53.050 0.005 0.000 0.982 116 N CB 0.942 39.432 38.487 0.006 0.000 1.194 116 N HN 0.210 nan 8.380 nan 0.000 0.582 126 P HA 0.270 nan 4.420 nan 0.000 0.230 126 P C -0.114 177.157 177.300 -0.048 0.000 1.158 126 P CA 0.549 63.636 63.100 -0.020 0.000 0.769 126 P CB -0.006 31.686 31.700 -0.014 0.000 0.807 127 I N 0.307 120.858 120.570 -0.033 0.000 2.465 127 I HA 0.294 4.430 4.170 -0.057 0.000 0.291 127 I C -0.169 175.883 176.117 -0.108 0.000 1.014 127 I CA -1.073 60.153 61.300 -0.122 0.000 1.093 127 I CB 2.311 40.238 38.000 -0.122 0.000 1.267 127 I HN -0.283 nan 8.210 nan 0.000 0.431 128 L N 5.547 126.625 121.223 -0.241 0.000 2.334 128 L HA 0.607 4.913 4.340 -0.057 0.000 0.276 128 L C -1.156 175.564 176.870 -0.250 0.000 1.014 128 L CA -0.560 54.203 54.840 -0.129 0.000 0.815 128 L CB 1.599 43.567 42.059 -0.151 0.000 1.268 128 L HN 0.385 nan 8.230 nan 0.000 0.428 129 F N 2.129 122.109 119.950 0.049 0.000 2.551 129 F HA 0.557 5.050 4.527 -0.058 0.000 0.316 129 F C 0.074 175.957 175.800 0.138 0.000 1.089 129 F CA -0.719 57.323 58.000 0.070 0.000 0.915 129 F CB 1.990 41.018 39.000 0.047 0.000 1.186 129 F HN 0.119 nan 8.300 nan 0.000 0.456 130 I N 0.000 120.761 120.570 0.318 0.000 2.984 130 I HA 0.000 4.136 4.170 -0.057 0.000 0.288 130 I CA 0.000 61.444 61.300 0.240 0.000 1.566 130 I CB 0.000 38.141 38.000 0.235 0.000 1.214 130 I HN 0.000 nan 8.210 nan 0.000 0.494