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 2jcc_1_E DATA FIRST_RESID 0 DATA SEQUENCE MDSVTQTEGL VTLTEGLPVM LNcTYQSTYS PFLFWYVQHL NEAPKLLLKS DATA SEQUENCE FTDNKRPEHQ XGFHATLHKS SSSFHLQKSS AQLSDSALYY cALFXXLASS DATA SEQUENCE SFSKLVFGQG TSLSVVPNIQ NPEPAVYQLK XXDPRSQDST LcLFTDFDSQ DATA SEQUENCE INVPKTMESG TFITDKTVLD MKAMDSKSNG AIAWSNQTSF TcQDIFKET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.305 176.300 0.009 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 1 D N 1.407 121.820 120.400 0.022 0.000 3.062 1 D HA -0.089 4.554 4.640 0.004 0.000 0.216 1 D C -0.921 175.407 176.300 0.047 0.000 1.097 1 D CA 0.963 54.984 54.000 0.037 0.000 0.858 1 D CB -1.116 39.700 40.800 0.026 0.000 1.092 1 D HN 0.606 nan 8.370 nan 0.000 0.438 2 S N -0.782 114.955 115.700 0.062 0.000 2.747 2 S HA 0.785 5.258 4.470 0.004 0.000 0.300 2 S C 0.101 174.761 174.600 0.100 0.000 1.121 2 S CA -0.601 57.639 58.200 0.066 0.000 0.995 2 S CB 2.961 66.193 63.200 0.053 0.000 1.113 2 S HN 0.043 nan 8.310 nan 0.000 0.547 3 V N 1.436 121.404 119.914 0.090 0.000 2.638 3 V HA 0.514 4.637 4.120 0.004 0.000 0.306 3 V C -0.695 175.459 176.094 0.100 0.000 1.052 3 V CA -0.572 61.791 62.300 0.107 0.000 0.885 3 V CB 2.011 33.877 31.823 0.073 0.000 0.999 3 V HN 0.901 nan 8.190 nan 0.000 0.424 4 T N 5.104 119.724 114.554 0.110 0.000 2.815 4 T HA 0.487 4.840 4.350 0.004 0.000 0.289 4 T C -0.419 174.354 174.700 0.122 0.000 1.000 4 T CA -0.455 61.705 62.100 0.101 0.000 0.958 4 T CB 1.138 70.055 68.868 0.081 0.000 0.944 4 T HN 0.683 nan 8.240 nan 0.000 0.442 5 Q N 1.093 120.965 119.800 0.121 0.000 2.195 5 Q HA 0.455 4.798 4.340 0.004 0.000 0.250 5 Q C -0.089 175.983 176.000 0.119 0.000 0.988 5 Q CA -1.010 54.881 55.803 0.147 0.000 0.911 5 Q CB 0.880 29.716 28.738 0.164 0.000 1.258 5 Q HN 0.458 nan 8.270 nan 0.000 0.475 6 T N 1.994 116.621 114.554 0.122 0.000 2.831 6 T HA -0.041 4.311 4.350 0.004 0.000 0.291 6 T C -0.082 174.658 174.700 0.067 0.000 0.981 6 T CA 0.376 62.520 62.100 0.073 0.000 1.174 6 T CB 0.048 68.947 68.868 0.052 0.000 0.929 6 T HN 0.359 nan 8.240 nan 0.000 0.532 7 E N 2.352 122.582 120.200 0.050 0.000 2.257 7 E HA 0.408 4.761 4.350 0.004 0.000 0.278 7 E C 0.892 177.513 176.600 0.036 0.000 1.049 7 E CA 0.289 56.717 56.400 0.046 0.000 0.876 7 E CB 0.117 29.841 29.700 0.039 0.000 1.035 7 E HN 0.907 nan 8.360 nan 0.000 0.419 8 G N 3.267 112.088 108.800 0.036 0.000 2.501 8 G HA2 -0.220 3.743 3.960 0.004 0.000 0.213 8 G HA3 -0.220 3.743 3.960 0.004 0.000 0.213 8 G C -1.281 173.634 174.900 0.026 0.000 1.158 8 G CA -0.245 44.872 45.100 0.028 0.000 1.079 8 G HN 0.589 nan 8.290 nan 0.000 0.586 9 L N 0.717 121.954 121.223 0.023 0.000 2.296 9 L HA 0.786 5.128 4.340 0.004 0.000 0.286 9 L C -0.013 176.868 176.870 0.018 0.000 1.023 9 L CA -0.781 54.072 54.840 0.023 0.000 0.812 9 L CB 1.837 43.911 42.059 0.024 0.000 1.223 9 L HN 0.734 nan 8.230 nan 0.000 0.421 10 V N 3.935 123.859 119.914 0.017 0.000 2.398 10 V HA 0.524 4.646 4.120 0.004 0.000 0.286 10 V C -0.016 176.083 176.094 0.008 0.000 1.026 10 V CA -0.446 61.857 62.300 0.004 0.000 0.868 10 V CB 1.557 33.372 31.823 -0.013 0.000 0.982 10 V HN 0.851 nan 8.190 nan 0.000 0.443 11 T N 6.627 121.184 114.554 0.005 0.000 2.770 11 T HA 0.669 5.022 4.350 0.004 0.000 0.283 11 T C -0.795 173.905 174.700 -0.001 0.000 0.988 11 T CA -0.277 61.829 62.100 0.009 0.000 0.957 11 T CB 1.213 70.091 68.868 0.016 0.000 0.930 11 T HN 0.357 nan 8.240 nan 0.000 0.443 12 L N 3.238 124.460 121.223 -0.002 0.000 2.410 12 L HA 0.548 4.891 4.340 0.004 0.000 0.270 12 L C -0.144 176.720 176.870 -0.009 0.000 0.983 12 L CA -0.227 54.605 54.840 -0.013 0.000 0.822 12 L CB 2.148 44.191 42.059 -0.026 0.000 1.285 12 L HN 0.561 nan 8.230 nan 0.000 0.409 13 T N 3.494 118.041 114.554 -0.013 0.000 2.851 13 T HA 0.260 4.613 4.350 0.004 0.000 0.298 13 T C -0.344 174.344 174.700 -0.020 0.000 0.977 13 T CA -0.361 61.731 62.100 -0.012 0.000 1.126 13 T CB 0.247 69.108 68.868 -0.011 0.000 0.916 13 T HN 0.693 nan 8.240 nan 0.000 0.529 14 E N 1.827 122.015 120.200 -0.019 0.000 2.568 14 E HA 0.242 4.594 4.350 0.004 0.000 0.262 14 E C 1.185 177.765 176.600 -0.032 0.000 0.961 14 E CA 0.152 56.537 56.400 -0.025 0.000 0.945 14 E CB -0.143 29.544 29.700 -0.021 0.000 0.924 14 E HN 0.852 nan 8.360 nan 0.000 0.467 15 G N 2.445 111.218 108.800 -0.044 0.000 2.217 15 G HA2 -0.271 3.692 3.960 0.004 0.000 0.246 15 G HA3 -0.271 3.692 3.960 0.004 0.000 0.246 15 G C 0.099 174.969 174.900 -0.051 0.000 0.990 15 G CA 0.120 45.191 45.100 -0.048 0.000 0.627 15 G HN 0.434 nan 8.290 nan 0.000 0.522 16 L N 1.513 122.706 121.223 -0.050 0.000 2.399 16 L HA 0.533 4.876 4.340 0.004 0.000 0.265 16 L C -1.967 174.862 176.870 -0.069 0.000 1.089 16 L CA -2.418 52.392 54.840 -0.050 0.000 0.802 16 L CB 1.247 43.282 42.059 -0.039 0.000 1.180 16 L HN -0.128 nan 8.230 nan 0.000 0.454 17 P HA 0.096 nan 4.420 nan 0.000 0.276 17 P C -0.656 176.584 177.300 -0.100 0.000 1.243 17 P CA -0.233 62.816 63.100 -0.086 0.000 0.768 17 P CB 0.723 32.386 31.700 -0.061 0.000 0.856 18 V N 4.747 124.579 119.914 -0.136 0.000 2.686 18 V HA 0.353 4.475 4.120 0.004 0.000 0.295 18 V C 0.473 176.467 176.094 -0.166 0.000 1.055 18 V CA 0.445 62.656 62.300 -0.149 0.000 1.050 18 V CB 0.714 32.439 31.823 -0.163 0.000 0.984 18 V HN 0.547 nan 8.190 nan 0.000 0.482 19 M N 6.638 126.137 119.600 -0.168 0.000 2.291 19 M HA 0.455 4.937 4.480 0.004 0.000 0.202 19 M C -1.794 174.398 176.300 -0.181 0.000 0.985 19 M CA 0.036 55.234 55.300 -0.170 0.000 0.993 19 M CB 0.818 33.343 32.600 -0.125 0.000 2.723 19 M HN 0.429 nan 8.290 nan 0.000 0.402 20 L N 3.628 124.714 121.223 -0.227 0.000 2.282 20 L HA 0.575 4.917 4.340 0.004 0.000 0.288 20 L C 0.003 176.879 176.870 0.010 0.000 1.033 20 L CA -0.767 53.984 54.840 -0.148 0.000 0.807 20 L CB 1.285 43.190 42.059 -0.258 0.000 1.209 20 L HN 0.531 nan 8.230 nan 0.000 0.423 21 N N 1.992 120.711 118.700 0.032 0.000 2.458 21 N HA 0.182 4.925 4.740 0.004 0.000 0.270 21 N C -0.917 174.828 175.510 0.393 0.000 1.102 21 N CA -0.134 52.952 53.050 0.060 0.000 0.967 21 N CB 1.575 39.991 38.487 -0.118 0.000 1.078 21 N HN 0.492 nan 8.380 nan 0.000 0.471 22 c N 2.639 121.633 118.600 0.656 0.000 2.364 22 c HA 0.636 5.209 4.570 0.004 0.000 0.324 22 c C 0.067 174.395 174.090 0.397 0.000 1.234 22 c CA -0.344 56.244 56.329 0.432 0.000 1.417 22 c CB -0.371 42.319 42.510 0.300 0.000 2.101 22 c HN 0.831 nan 8.230 nan 0.000 0.466 23 T N 2.993 117.709 114.554 0.270 0.000 2.908 23 T HA 0.837 5.190 4.350 0.004 0.000 0.290 23 T C -0.903 173.897 174.700 0.168 0.000 1.034 23 T CA -0.459 61.741 62.100 0.167 0.000 1.010 23 T CB 1.707 70.620 68.868 0.075 0.000 1.068 23 T HN 0.903 nan 8.240 nan 0.000 0.481 24 Y N -0.966 119.358 120.300 0.039 0.000 2.677 24 Y HA 0.786 5.339 4.550 0.005 0.000 0.334 24 Y C -1.083 174.814 175.900 -0.004 0.000 1.154 24 Y CA -1.421 56.684 58.100 0.010 0.000 1.070 24 Y CB 1.582 40.033 38.460 -0.014 0.000 1.294 24 Y HN 0.706 nan 8.280 nan 0.000 0.475 25 Q N 1.319 121.206 119.800 0.145 0.000 2.304 25 Q HA 0.606 4.949 4.340 0.004 0.000 0.270 25 Q C -1.591 174.509 176.000 0.167 0.000 1.035 25 Q CA -0.853 54.989 55.803 0.064 0.000 0.781 25 Q CB 2.366 31.109 28.738 0.009 0.000 1.261 25 Q HN 0.753 nan 8.270 nan 0.000 0.444 26 S N 0.867 116.661 115.700 0.157 0.000 2.571 26 S HA 0.352 4.825 4.470 0.004 0.000 0.284 26 S C 0.411 174.997 174.600 -0.023 0.000 1.128 26 S CA -0.407 57.853 58.200 0.099 0.000 0.970 26 S CB 1.593 64.884 63.200 0.151 0.000 1.039 26 S HN 0.636 nan 8.310 nan 0.000 0.485 27 T N 3.606 118.080 114.554 -0.134 0.000 2.668 27 T HA 0.066 4.419 4.350 0.004 0.000 0.262 27 T C 0.153 174.605 174.700 -0.413 0.000 1.045 27 T CA 1.528 63.404 62.100 -0.373 0.000 1.152 27 T CB -0.341 68.119 68.868 -0.679 0.000 0.864 27 T HN 0.657 nan 8.240 nan 0.000 0.419 28 Y N 0.559 120.858 120.300 -0.003 0.000 2.496 28 Y HA 0.471 5.024 4.550 0.005 0.000 0.325 28 Y C 1.001 176.866 175.900 -0.060 0.000 1.271 28 Y CA -1.172 56.919 58.100 -0.014 0.000 1.368 28 Y CB 0.423 38.886 38.460 0.004 0.000 1.415 28 Y HN -0.113 nan 8.280 nan 0.000 0.527 29 S N 3.676 119.435 115.700 0.097 0.000 2.673 29 S HA 0.002 4.474 4.470 0.004 0.000 0.308 29 S C -2.348 171.986 174.600 -0.444 0.000 1.246 29 S CA -1.100 57.009 58.200 -0.151 0.000 1.077 29 S CB -0.281 62.831 63.200 -0.147 0.000 0.814 29 S HN 0.234 nan 8.310 nan 0.000 0.503 30 P HA 0.249 nan 4.420 nan 0.000 0.276 30 P C -1.109 175.626 177.300 -0.943 0.000 1.253 30 P CA -0.094 62.644 63.100 -0.603 0.000 0.766 30 P CB 0.113 31.511 31.700 -0.505 0.000 0.845 31 F N 3.557 123.383 119.950 -0.207 0.000 2.460 31 F HA 0.431 4.962 4.527 0.006 0.000 0.341 31 F C 0.152 175.639 175.800 -0.520 0.000 1.130 31 F CA -0.903 56.907 58.000 -0.317 0.000 0.962 31 F CB 1.536 40.586 39.000 0.083 0.000 1.171 31 F HN 0.034 nan 8.300 nan 0.000 0.436 32 L N 3.626 124.317 121.223 -0.886 0.000 2.354 32 L HA 0.693 5.036 4.340 0.004 0.000 0.269 32 L C -1.113 175.092 176.870 -1.108 0.000 1.005 32 L CA -0.539 53.779 54.840 -0.869 0.000 0.819 32 L CB 1.825 43.334 42.059 -0.917 0.000 1.311 32 L HN 0.388 nan 8.230 nan 0.000 0.423 33 F N -0.223 119.665 119.950 -0.103 0.000 2.581 33 F HA 0.405 4.936 4.527 0.007 0.000 0.311 33 F C -1.101 174.814 175.800 0.191 0.000 1.113 33 F CA -0.515 57.547 58.000 0.104 0.000 0.935 33 F CB 1.497 40.540 39.000 0.072 0.000 1.232 33 F HN 0.286 nan 8.300 nan 0.000 0.445 34 W N 2.932 124.495 121.300 0.439 0.000 2.361 34 W HA 0.544 5.207 4.660 0.004 0.000 0.309 34 W C -0.961 175.732 176.519 0.290 0.000 1.122 34 W CA -0.459 57.095 57.345 0.347 0.000 1.208 34 W CB 0.830 30.379 29.460 0.148 0.000 1.246 34 W HN 0.331 nan 8.180 nan 0.000 0.490 35 Y N 2.012 122.633 120.300 0.536 0.000 2.457 35 Y HA 0.608 5.160 4.550 0.003 0.000 0.333 35 Y C -0.144 175.930 175.900 0.291 0.000 1.119 35 Y CA -1.144 57.199 58.100 0.405 0.000 1.143 35 Y CB 1.704 40.446 38.460 0.470 0.000 1.230 35 Y HN 0.086 nan 8.280 nan 0.000 0.469 36 V N 3.706 123.733 119.914 0.189 0.000 2.656 36 V HA 0.450 4.573 4.120 0.004 0.000 0.307 36 V C -1.282 174.754 176.094 -0.097 0.000 1.051 36 V CA -0.515 61.690 62.300 -0.159 0.000 0.893 36 V CB 1.822 33.397 31.823 -0.412 0.000 0.999 36 V HN 0.832 nan 8.190 nan 0.000 0.426 37 Q N 5.537 125.195 119.800 -0.238 0.000 2.363 37 Q HA 0.403 4.745 4.340 0.004 0.000 0.265 37 Q C -0.989 174.848 176.000 -0.273 0.000 1.032 37 Q CA -0.673 55.050 55.803 -0.132 0.000 0.746 37 Q CB 0.831 29.567 28.738 -0.003 0.000 1.237 37 Q HN 0.864 nan 8.270 nan 0.000 0.475 38 H N 2.636 121.645 119.070 -0.102 0.000 2.707 38 H HA 0.068 4.626 4.556 0.004 0.000 0.359 38 H C 0.094 175.397 175.328 -0.041 0.000 1.113 38 H CA -0.058 55.945 56.048 -0.074 0.000 1.422 38 H CB 0.948 30.685 29.762 -0.042 0.000 1.443 38 H HN 0.594 nan 8.280 nan 0.000 0.591 39 L N 3.560 124.830 121.223 0.079 0.000 2.601 39 L HA -0.170 4.173 4.340 0.004 0.000 0.277 39 L C 0.273 177.173 176.870 0.050 0.000 1.219 39 L CA 0.376 55.243 54.840 0.045 0.000 0.915 39 L CB -0.063 42.020 42.059 0.041 0.000 1.160 39 L HN 0.727 nan 8.230 nan 0.000 0.494 40 N N 2.661 121.381 118.700 0.034 0.000 2.754 40 N HA -0.195 4.548 4.740 0.004 0.000 0.248 40 N C -0.654 174.876 175.510 0.034 0.000 1.093 40 N CA 1.140 54.207 53.050 0.028 0.000 0.699 40 N CB -1.000 37.501 38.487 0.023 0.000 1.016 40 N HN 0.755 nan 8.380 nan 0.000 0.552 41 E N -0.972 119.255 120.200 0.044 0.000 2.433 41 E HA 0.742 5.094 4.350 0.004 0.000 0.273 41 E C -0.546 176.082 176.600 0.046 0.000 0.950 41 E CA -0.831 55.599 56.400 0.050 0.000 0.796 41 E CB 1.538 31.285 29.700 0.078 0.000 1.330 41 E HN 0.224 nan 8.360 nan 0.000 0.455 42 A N 2.017 124.865 122.820 0.047 0.000 2.401 42 A HA 0.407 4.729 4.320 0.004 0.000 0.259 42 A C -2.306 175.322 177.584 0.074 0.000 1.103 42 A CA -1.049 51.016 52.037 0.047 0.000 0.789 42 A CB -0.313 18.713 19.000 0.044 0.000 1.035 42 A HN 0.227 nan 8.150 nan 0.000 0.491 43 P HA 0.208 nan 4.420 nan 0.000 0.266 43 P C -0.565 176.866 177.300 0.220 0.000 1.195 43 P CA 0.219 63.407 63.100 0.147 0.000 0.768 43 P CB 0.445 32.197 31.700 0.086 0.000 0.838 44 K N 1.644 122.193 120.400 0.249 0.000 2.509 44 K HA 0.576 4.898 4.320 0.004 0.000 0.266 44 K C -1.310 175.231 176.600 -0.099 0.000 0.987 44 K CA -1.281 55.100 56.287 0.156 0.000 0.868 44 K CB 1.030 33.578 32.500 0.080 0.000 1.421 44 K HN 0.177 nan 8.250 nan 0.000 0.444 45 L N 2.444 123.446 121.223 -0.367 0.000 2.410 45 L HA 0.134 4.476 4.340 0.004 0.000 0.273 45 L C 0.184 176.900 176.870 -0.257 0.000 1.144 45 L CA -0.194 54.210 54.840 -0.726 0.000 0.863 45 L CB 0.813 42.547 42.059 -0.542 0.000 1.140 45 L HN 0.892 nan 8.230 nan 0.000 0.463 46 L N 5.587 126.709 121.223 -0.168 0.000 2.379 46 L HA 0.451 4.794 4.340 0.004 0.000 0.190 46 L C -0.371 176.551 176.870 0.087 0.000 1.111 46 L CA 0.889 55.734 54.840 0.010 0.000 0.820 46 L CB 0.158 42.245 42.059 0.048 0.000 1.046 46 L HN 0.689 nan 8.230 nan 0.000 0.485 47 L N -3.145 118.186 121.223 0.180 0.000 2.568 47 L HA 0.578 4.921 4.340 0.004 0.000 0.257 47 L C -1.166 175.895 176.870 0.318 0.000 1.024 47 L CA -1.135 53.848 54.840 0.240 0.000 0.854 47 L CB 1.455 43.648 42.059 0.223 0.000 1.460 47 L HN -0.132 nan 8.230 nan 0.000 0.409 48 K N -0.262 120.264 120.400 0.210 0.000 2.203 48 K HA 0.547 4.870 4.320 0.004 0.000 0.251 48 K C 0.428 176.906 176.600 -0.203 0.000 0.944 48 K CA -0.101 56.130 56.287 -0.094 0.000 0.829 48 K CB 1.967 34.486 32.500 0.033 0.000 1.125 48 K HN 0.803 nan 8.250 nan 0.000 0.430 49 S N 1.684 116.909 115.700 -0.791 0.000 2.603 49 S HA 0.066 4.538 4.470 0.004 0.000 0.220 49 S C 0.248 174.669 174.600 -0.299 0.000 0.967 49 S CA -0.120 57.685 58.200 -0.659 0.000 0.920 49 S CB -0.229 62.161 63.200 -1.351 0.000 0.773 49 S HN 0.365 nan 8.310 nan 0.000 0.529 50 F N 2.903 122.807 119.950 -0.077 0.000 2.484 50 F HA 0.542 5.070 4.527 0.003 0.000 0.360 50 F C 0.979 176.803 175.800 0.040 0.000 1.101 50 F CA -0.142 57.868 58.000 0.016 0.000 1.251 50 F CB -0.025 39.000 39.000 0.041 0.000 1.132 50 F HN 0.061 nan 8.300 nan 0.000 0.570 51 T N 0.930 115.653 114.554 0.281 0.000 2.998 51 T HA 0.025 4.377 4.350 0.004 0.000 0.408 51 T C -1.114 173.657 174.700 0.119 0.000 1.548 51 T CA -1.380 60.821 62.100 0.169 0.000 0.963 51 T CB -0.212 68.743 68.868 0.146 0.000 1.711 51 T HN 1.007 nan 8.240 nan 0.000 0.460 52 D N 3.710 124.164 120.400 0.090 0.000 3.340 52 D HA -0.153 4.490 4.640 0.004 0.000 0.137 52 D C 1.162 177.494 176.300 0.053 0.000 0.958 52 D CA 1.576 55.612 54.000 0.060 0.000 0.564 52 D CB 0.353 41.180 40.800 0.045 0.000 1.014 52 D HN 0.672 nan 8.370 nan 0.000 0.466 53 N N 2.477 121.200 118.700 0.039 0.000 1.482 53 N HA -0.290 4.453 4.740 0.004 0.000 0.143 53 N C -0.264 175.253 175.510 0.011 0.000 0.494 53 N CA 2.003 55.065 53.050 0.019 0.000 1.128 53 N CB -0.770 37.724 38.487 0.012 0.000 1.360 53 N HN 0.806 nan 8.380 nan 0.000 0.441 54 K N 0.783 121.182 120.400 -0.003 0.000 3.413 54 K HA 0.273 4.595 4.320 0.004 0.000 0.180 54 K C -0.619 176.016 176.600 0.058 0.000 1.038 54 K CA -0.055 56.229 56.287 -0.005 0.000 0.864 54 K CB 1.483 33.918 32.500 -0.107 0.000 0.739 54 K HN 0.342 nan 8.250 nan 0.000 0.477 55 R N 0.996 121.551 120.500 0.091 0.000 2.818 55 R HA 0.203 4.546 4.340 0.004 0.000 0.258 55 R C -2.352 174.029 176.300 0.134 0.000 1.797 55 R CA -1.008 55.167 56.100 0.124 0.000 1.532 55 R CB 1.528 31.877 30.300 0.082 0.000 1.413 55 R HN -0.031 nan 8.270 nan 0.000 0.622 56 P HA 0.138 nan 4.420 nan 0.000 0.214 56 P C 0.014 177.414 177.300 0.167 0.000 1.144 56 P CA 0.699 63.900 63.100 0.169 0.000 0.884 56 P CB 0.833 32.642 31.700 0.181 0.000 0.784 57 E N -2.576 117.743 120.200 0.197 0.000 2.780 57 E HA 0.272 4.624 4.350 0.004 0.000 0.152 57 E C -0.643 176.075 176.600 0.198 0.000 0.820 57 E CA -0.603 55.906 56.400 0.181 0.000 0.902 57 E CB 0.610 30.393 29.700 0.139 0.000 2.035 57 E HN -0.038 nan 8.360 nan 0.000 0.384 58 H N 1.196 120.260 119.070 -0.009 0.000 2.991 58 H HA 0.412 4.970 4.556 0.004 0.000 0.304 58 H C -1.205 174.099 175.328 -0.041 0.000 1.040 58 H CA 0.022 56.037 56.048 -0.055 0.000 1.410 58 H CB 0.651 30.352 29.762 -0.101 0.000 1.529 58 H HN 0.550 nan 8.280 nan 0.000 0.509 62 F N 2.247 122.187 119.950 -0.016 0.000 2.459 62 F HA 0.524 5.053 4.527 0.005 0.000 0.346 62 F C 1.218 177.024 175.800 0.010 0.000 1.128 62 F CA 0.470 58.420 58.000 -0.083 0.000 1.268 62 F CB 1.015 39.934 39.000 -0.136 0.000 1.161 62 F HN 0.601 nan 8.300 nan 0.000 0.583 63 H N 0.299 119.406 119.070 0.060 0.000 3.016 63 H HA 0.882 5.441 4.556 0.004 0.000 0.362 63 H C -1.912 173.385 175.328 -0.051 0.000 1.233 63 H CA -1.475 54.592 56.048 0.032 0.000 1.124 63 H CB 1.332 31.127 29.762 0.055 0.000 1.850 63 H HN 0.748 nan 8.280 nan 0.000 0.549 64 A N 1.167 124.000 122.820 0.022 0.000 2.549 64 A HA 0.593 4.915 4.320 0.004 0.000 0.297 64 A C -1.157 176.510 177.584 0.139 0.000 1.061 64 A CA -0.656 51.296 52.037 -0.142 0.000 0.690 64 A CB 1.932 20.557 19.000 -0.626 0.000 1.287 64 A HN 0.696 nan 8.150 nan 0.000 0.402 65 T N 1.768 116.416 114.554 0.157 0.000 2.812 65 T HA 0.493 4.846 4.350 0.004 0.000 0.282 65 T C -0.795 174.050 174.700 0.241 0.000 0.990 65 T CA -0.284 61.923 62.100 0.179 0.000 0.960 65 T CB 1.123 70.026 68.868 0.057 0.000 0.948 65 T HN 0.657 nan 8.240 nan 0.000 0.438 66 L N 4.799 126.140 121.223 0.197 0.000 2.281 66 L HA 0.323 4.666 4.340 0.004 0.000 0.285 66 L C -0.382 176.424 176.870 -0.107 0.000 1.074 66 L CA 0.020 54.938 54.840 0.130 0.000 0.817 66 L CB 0.018 42.022 42.059 -0.091 0.000 1.168 66 L HN 0.638 nan 8.230 nan 0.000 0.434 67 H N 5.450 124.593 119.070 0.122 0.000 2.673 67 H HA 0.208 4.766 4.556 0.004 0.000 0.293 67 H C 0.302 175.667 175.328 0.062 0.000 1.065 67 H CA -0.414 55.673 56.048 0.066 0.000 1.236 67 H CB 1.154 30.935 29.762 0.032 0.000 1.389 67 H HN 0.681 nan 8.280 nan 0.000 0.481 68 K N 1.145 121.621 120.400 0.127 0.000 2.211 68 K HA -0.114 4.209 4.320 0.004 0.000 0.203 68 K C 2.023 178.654 176.600 0.052 0.000 1.050 68 K CA 1.294 57.643 56.287 0.103 0.000 0.945 68 K CB 0.316 32.847 32.500 0.053 0.000 0.732 68 K HN 0.438 nan 8.250 nan 0.000 0.451 69 S N 0.540 116.276 115.700 0.059 0.000 2.382 69 S HA -0.126 4.346 4.470 0.004 0.000 0.228 69 S C 1.862 176.455 174.600 -0.011 0.000 1.027 69 S CA 1.405 59.619 58.200 0.024 0.000 0.991 69 S CB -0.194 63.029 63.200 0.039 0.000 0.823 69 S HN 0.261 nan 8.310 nan 0.000 0.469 70 S N -0.015 115.679 115.700 -0.011 0.000 2.593 70 S HA 0.369 4.841 4.470 0.004 0.000 0.236 70 S C 0.303 174.826 174.600 -0.129 0.000 0.991 70 S CA 0.031 58.197 58.200 -0.056 0.000 0.963 70 S CB -0.364 62.812 63.200 -0.041 0.000 0.865 70 S HN 0.469 nan 8.310 nan 0.000 0.488 71 S N 1.096 116.685 115.700 -0.184 0.000 3.484 71 S HA -0.130 4.342 4.470 0.004 0.000 0.384 71 S C -0.013 174.410 174.600 -0.295 0.000 0.932 71 S CA 0.586 58.466 58.200 -0.533 0.000 1.293 71 S CB -2.177 60.384 63.200 -1.065 0.000 0.919 71 S HN 0.690 nan 8.310 nan 0.000 0.540 72 S N 0.862 116.585 115.700 0.038 0.000 2.503 72 S HA 0.790 5.262 4.470 0.004 0.000 0.301 72 S C -0.600 174.150 174.600 0.250 0.000 1.087 72 S CA -0.586 57.623 58.200 0.015 0.000 1.042 72 S CB 1.286 64.303 63.200 -0.305 0.000 1.043 72 S HN 0.464 nan 8.310 nan 0.000 0.489 73 F N 2.778 122.754 119.950 0.043 0.000 2.566 73 F HA 0.328 4.857 4.527 0.004 0.000 0.352 73 F C -0.318 175.740 175.800 0.430 0.000 1.534 73 F CA -0.696 57.408 58.000 0.173 0.000 1.097 73 F CB -0.117 38.967 39.000 0.139 0.000 1.488 73 F HN 0.703 nan 8.300 nan 0.000 0.562 74 H N 1.880 121.076 119.070 0.210 0.000 2.929 74 H HA 0.222 4.781 4.556 0.004 0.000 0.317 74 H C -0.101 175.105 175.328 -0.204 0.000 1.031 74 H CA -0.594 55.514 56.048 0.099 0.000 1.466 74 H CB 1.139 30.937 29.762 0.060 0.000 1.482 74 H HN 0.319 nan 8.280 nan 0.000 0.561 75 L N 3.464 124.479 121.223 -0.347 0.000 2.380 75 L HA 0.150 4.492 4.340 0.004 0.000 0.273 75 L C -0.448 176.114 176.870 -0.513 0.000 1.138 75 L CA 0.343 54.658 54.840 -0.874 0.000 0.832 75 L CB 0.648 41.618 42.059 -1.814 0.000 1.124 75 L HN 0.698 nan 8.230 nan 0.000 0.454 76 Q N 4.130 123.636 119.800 -0.489 0.000 2.456 76 Q HA 0.585 4.927 4.340 0.004 0.000 0.284 76 Q C -1.499 174.233 176.000 -0.447 0.000 1.061 76 Q CA -1.070 54.456 55.803 -0.461 0.000 0.799 76 Q CB 2.901 31.286 28.738 -0.588 0.000 1.445 76 Q HN 0.559 nan 8.270 nan 0.000 0.411 77 K N -0.547 119.659 120.400 -0.324 0.000 2.568 77 K HA 0.252 4.575 4.320 0.004 0.000 0.273 77 K C 0.132 176.622 176.600 -0.184 0.000 0.951 77 K CA -0.070 56.034 56.287 -0.306 0.000 0.854 77 K CB 1.495 33.652 32.500 -0.571 0.000 1.424 77 K HN 0.688 nan 8.250 nan 0.000 0.427 78 S N 0.171 115.775 115.700 -0.161 0.000 2.406 78 S HA 0.009 4.482 4.470 0.004 0.000 0.224 78 S C 0.659 175.185 174.600 -0.124 0.000 1.030 78 S CA 0.645 58.776 58.200 -0.116 0.000 0.958 78 S CB 0.110 63.232 63.200 -0.131 0.000 0.811 78 S HN 0.357 nan 8.310 nan 0.000 0.489 79 S N 0.790 116.392 115.700 -0.162 0.000 2.721 79 S HA 0.692 5.164 4.470 0.004 0.000 0.264 79 S C -0.400 174.106 174.600 -0.157 0.000 1.161 79 S CA -0.497 57.624 58.200 -0.132 0.000 1.113 79 S CB 0.739 63.876 63.200 -0.105 0.000 1.079 79 S HN 0.750 nan 8.310 nan 0.000 0.479 80 A N 4.267 127.007 122.820 -0.134 0.000 2.483 80 A HA 0.538 4.860 4.320 0.004 0.000 0.238 80 A C 0.312 177.852 177.584 -0.073 0.000 1.070 80 A CA -0.070 51.898 52.037 -0.115 0.000 0.770 80 A CB 0.180 19.135 19.000 -0.075 0.000 1.008 80 A HN 0.901 nan 8.150 nan 0.000 0.497 81 Q N 1.663 121.435 119.800 -0.047 0.000 2.389 81 Q HA 0.533 4.876 4.340 0.004 0.000 0.277 81 Q C -0.277 175.738 176.000 0.026 0.000 1.082 81 Q CA -0.904 54.889 55.803 -0.017 0.000 0.810 81 Q CB 1.135 29.857 28.738 -0.026 0.000 1.374 81 Q HN 0.497 nan 8.270 nan 0.000 0.422 82 L N 0.963 122.200 121.223 0.023 0.000 2.137 82 L HA -0.280 4.063 4.340 0.004 0.000 0.213 82 L C 2.290 179.205 176.870 0.075 0.000 1.085 82 L CA 2.128 56.992 54.840 0.039 0.000 0.760 82 L CB -0.758 41.313 42.059 0.019 0.000 0.893 82 L HN 0.852 nan 8.230 nan 0.000 0.434 83 S N -1.630 114.118 115.700 0.079 0.000 2.481 83 S HA -0.119 4.354 4.470 0.004 0.000 0.231 83 S C 1.346 176.093 174.600 0.245 0.000 0.996 83 S CA 0.834 59.106 58.200 0.119 0.000 0.942 83 S CB -0.336 62.906 63.200 0.070 0.000 0.768 83 S HN 0.404 nan 8.310 nan 0.000 0.520 84 D N 1.952 122.494 120.400 0.237 0.000 2.348 84 D HA 0.089 4.731 4.640 0.004 0.000 0.216 84 D C 0.137 176.630 176.300 0.321 0.000 0.970 84 D CA 0.366 54.584 54.000 0.364 0.000 0.889 84 D CB -0.296 40.695 40.800 0.319 0.000 0.912 84 D HN 0.297 nan 8.370 nan 0.000 0.524 85 S N 0.456 116.282 115.700 0.210 0.000 2.555 85 S HA 0.365 4.838 4.470 0.004 0.000 0.293 85 S C 0.281 174.922 174.600 0.068 0.000 1.248 85 S CA -0.058 58.231 58.200 0.148 0.000 1.096 85 S CB 0.393 63.655 63.200 0.103 0.000 0.881 85 S HN 0.363 nan 8.310 nan 0.000 0.498 86 A N 3.240 126.062 122.820 0.004 0.000 2.438 86 A HA 0.627 4.950 4.320 0.004 0.000 0.301 86 A C -1.896 175.520 177.584 -0.280 0.000 1.101 86 A CA -0.831 51.026 52.037 -0.299 0.000 0.621 86 A CB 0.466 18.935 19.000 -0.884 0.000 1.350 86 A HN 0.622 nan 8.150 nan 0.000 0.496 87 L N 0.723 121.682 121.223 -0.439 0.000 2.272 87 L HA 0.735 5.077 4.340 0.004 0.000 0.289 87 L C -1.709 174.827 176.870 -0.557 0.000 1.032 87 L CA -0.132 54.489 54.840 -0.366 0.000 0.810 87 L CB 0.500 42.367 42.059 -0.319 0.000 1.205 87 L HN 0.521 nan 8.230 nan 0.000 0.422 88 Y N 4.815 124.984 120.300 -0.220 0.000 2.331 88 Y HA 0.441 4.994 4.550 0.005 0.000 0.338 88 Y C -0.890 175.055 175.900 0.074 0.000 0.976 88 Y CA -0.209 57.880 58.100 -0.018 0.000 1.137 88 Y CB 1.059 39.532 38.460 0.022 0.000 1.172 88 Y HN 0.447 nan 8.280 nan 0.000 0.478 89 Y N 1.875 122.455 120.300 0.466 0.000 2.341 89 Y HA 0.395 4.948 4.550 0.006 0.000 0.337 89 Y C 0.041 176.072 175.900 0.219 0.000 1.014 89 Y CA -0.764 57.553 58.100 0.362 0.000 1.111 89 Y CB 1.297 39.964 38.460 0.344 0.000 1.194 89 Y HN 0.593 nan 8.280 nan 0.000 0.462 90 c N 4.161 122.738 118.600 -0.039 0.000 2.347 90 c HA 0.864 5.437 4.570 0.004 0.000 0.353 90 c C -0.015 174.005 174.090 -0.116 0.000 1.273 90 c CA -0.365 55.618 56.329 -0.578 0.000 1.861 90 c CB -1.509 40.514 42.510 -0.810 0.000 2.420 90 c HN 0.841 nan 8.230 nan 0.000 0.542 91 A N 5.983 128.724 122.820 -0.131 0.000 2.356 91 A HA 0.700 5.023 4.320 0.004 0.000 0.310 91 A C -1.146 176.379 177.584 -0.097 0.000 1.075 91 A CA -0.538 51.379 52.037 -0.200 0.000 0.746 91 A CB 1.027 19.714 19.000 -0.521 0.000 1.221 91 A HN 0.940 nan 8.150 nan 0.000 0.443 92 L N 2.824 123.983 121.223 -0.107 0.000 2.275 92 L HA 0.713 5.055 4.340 0.004 0.000 0.288 92 L C -0.683 176.246 176.870 0.098 0.000 1.046 92 L CA -0.314 54.501 54.840 -0.042 0.000 0.805 92 L CB 0.586 42.606 42.059 -0.065 0.000 1.193 92 L HN 0.665 nan 8.230 nan 0.000 0.426 97 A N 0.506 123.030 122.820 -0.493 0.000 2.704 97 A HA 0.368 4.690 4.320 0.004 0.000 0.260 97 A C 1.213 178.644 177.584 -0.255 0.000 1.144 97 A CA 0.374 52.129 52.037 -0.470 0.000 0.985 97 A CB 0.564 19.117 19.000 -0.746 0.000 1.256 97 A HN 0.500 nan 8.150 nan 0.000 0.598 98 S N 0.821 116.408 115.700 -0.188 0.000 2.331 98 S HA -0.113 4.359 4.470 0.004 0.000 0.208 98 S C 2.381 176.810 174.600 -0.285 0.000 1.032 98 S CA 1.959 60.009 58.200 -0.250 0.000 0.991 98 S CB -0.303 62.673 63.200 -0.373 0.000 0.980 98 S HN 0.899 nan 8.310 nan 0.000 0.433 99 S N 1.409 116.939 115.700 -0.283 0.000 2.421 99 S HA 0.091 4.564 4.470 0.004 0.000 0.224 99 S C 0.972 175.547 174.600 -0.042 0.000 1.035 99 S CA 0.388 58.504 58.200 -0.140 0.000 0.953 99 S CB -0.395 62.797 63.200 -0.013 0.000 0.810 99 S HN 0.498 nan 8.310 nan 0.000 0.497 100 S N 0.440 116.128 115.700 -0.019 0.000 2.687 100 S HA 0.620 5.092 4.470 0.004 0.000 0.283 100 S C -0.517 174.092 174.600 0.016 0.000 1.170 100 S CA -0.906 57.310 58.200 0.026 0.000 1.008 100 S CB 0.262 63.489 63.200 0.045 0.000 1.026 100 S HN 0.325 nan 8.310 nan 0.000 0.541 101 F N 2.278 122.187 119.950 -0.068 0.000 2.578 101 F HA 0.163 4.690 4.527 -0.001 0.000 0.381 101 F C 0.828 176.568 175.800 -0.100 0.000 1.069 101 F CA 0.100 58.059 58.000 -0.069 0.000 1.231 101 F CB 0.101 39.078 39.000 -0.039 0.000 1.086 101 F HN 0.688 nan 8.300 nan 0.000 0.564 102 S N 6.288 121.848 115.700 -0.234 0.000 3.631 102 S HA -0.096 4.377 4.470 0.004 0.000 0.431 102 S C -0.216 174.439 174.600 0.092 0.000 1.132 102 S CA 0.395 58.485 58.200 -0.182 0.000 1.188 102 S CB -0.723 62.425 63.200 -0.087 0.000 0.805 102 S HN 0.611 nan 8.310 nan 0.000 0.526 103 K N 2.596 122.978 120.400 -0.030 0.000 2.502 103 K HA 0.565 4.887 4.320 0.004 0.000 0.257 103 K C -1.398 175.247 176.600 0.076 0.000 0.938 103 K CA -1.036 55.300 56.287 0.081 0.000 0.819 103 K CB 1.071 33.612 32.500 0.068 0.000 1.333 103 K HN 0.317 nan 8.250 nan 0.000 0.434 104 L N 2.198 123.456 121.223 0.058 0.000 2.312 104 L HA 0.383 4.726 4.340 0.004 0.000 0.281 104 L C -0.672 176.067 176.870 -0.218 0.000 1.070 104 L CA -1.136 53.629 54.840 -0.125 0.000 0.805 104 L CB 1.769 43.548 42.059 -0.467 0.000 1.174 104 L HN 0.397 nan 8.230 nan 0.000 0.434 105 V N 3.943 123.728 119.914 -0.215 0.000 2.313 105 V HA 0.301 4.423 4.120 0.004 0.000 0.278 105 V C -0.142 175.836 176.094 -0.193 0.000 1.017 105 V CA -0.447 61.775 62.300 -0.129 0.000 0.823 105 V CB 0.701 32.502 31.823 -0.036 0.000 1.010 105 V HN 0.357 nan 8.190 nan 0.000 0.443 106 F N 2.652 122.566 119.950 -0.061 0.000 2.389 106 F HA 0.618 5.146 4.527 0.003 0.000 0.337 106 F C 1.351 177.154 175.800 0.004 0.000 1.112 106 F CA 0.406 58.360 58.000 -0.077 0.000 1.192 106 F CB 0.949 39.802 39.000 -0.245 0.000 1.185 106 F HN 0.557 nan 8.300 nan 0.000 0.552 107 G N 0.961 109.931 108.800 0.283 0.000 2.553 107 G HA2 0.118 4.081 3.960 0.004 0.000 0.278 107 G HA3 0.118 4.081 3.960 0.004 0.000 0.278 107 G C 0.260 175.352 174.900 0.321 0.000 1.349 107 G CA -0.464 44.780 45.100 0.241 0.000 1.037 107 G HN 0.713 nan 8.290 nan 0.000 0.508 108 Q N -0.402 119.543 119.800 0.242 0.000 2.482 108 Q HA 0.246 4.588 4.340 0.004 0.000 0.209 108 Q C 1.237 177.377 176.000 0.233 0.000 0.961 108 Q CA 0.415 56.355 55.803 0.230 0.000 0.945 108 Q CB 0.076 28.896 28.738 0.137 0.000 1.012 108 Q HN 0.972 nan 8.270 nan 0.000 0.515 109 G N 0.788 109.714 108.800 0.210 0.000 2.757 109 G HA2 -0.203 3.760 3.960 0.004 0.000 0.686 109 G HA3 -0.203 3.760 3.960 0.004 0.000 0.686 109 G C -0.559 174.318 174.900 -0.038 0.000 1.452 109 G CA -0.424 44.578 45.100 -0.163 0.000 0.922 109 G HN 0.103 nan 8.290 nan 0.000 0.588 110 T N 1.679 116.231 114.554 -0.003 0.000 2.841 110 T HA 0.613 4.965 4.350 0.004 0.000 0.285 110 T C 0.249 174.984 174.700 0.057 0.000 0.991 110 T CA -0.155 61.980 62.100 0.059 0.000 0.966 110 T CB 1.590 70.535 68.868 0.128 0.000 0.962 110 T HN 0.833 nan 8.240 nan 0.000 0.438 111 S N 2.857 118.574 115.700 0.027 0.000 2.474 111 S HA 0.404 4.877 4.470 0.004 0.000 0.276 111 S C -0.227 174.417 174.600 0.072 0.000 1.227 111 S CA -0.630 57.590 58.200 0.034 0.000 1.050 111 S CB 0.198 63.403 63.200 0.009 0.000 0.939 111 S HN 0.523 nan 8.310 nan 0.000 0.490 112 L N 3.850 125.152 121.223 0.131 0.000 2.282 112 L HA 0.602 4.945 4.340 0.004 0.000 0.288 112 L C -0.137 176.787 176.870 0.091 0.000 1.033 112 L CA 0.200 55.105 54.840 0.110 0.000 0.807 112 L CB 1.728 43.874 42.059 0.146 0.000 1.209 112 L HN 0.548 nan 8.230 nan 0.000 0.423 113 S N 4.252 119.986 115.700 0.056 0.000 2.733 113 S HA 0.477 4.950 4.470 0.004 0.000 0.307 113 S C -1.151 173.472 174.600 0.039 0.000 1.127 113 S CA -0.542 57.688 58.200 0.050 0.000 1.097 113 S CB 1.017 64.241 63.200 0.040 0.000 1.003 113 S HN 0.591 nan 8.310 nan 0.000 0.477 114 V N 7.365 127.305 119.914 0.045 0.000 2.407 114 V HA 0.798 4.921 4.120 0.004 0.000 0.278 114 V C -0.187 175.919 176.094 0.019 0.000 1.037 114 V CA -0.252 62.065 62.300 0.028 0.000 0.900 114 V CB 1.228 33.070 31.823 0.032 0.000 0.983 114 V HN 0.715 nan 8.190 nan 0.000 0.459 115 V N 5.070 124.989 119.914 0.009 0.000 2.667 115 V HA 0.784 4.907 4.120 0.004 0.000 0.308 115 V C -2.703 173.385 176.094 -0.010 0.000 1.048 115 V CA -2.723 59.578 62.300 0.001 0.000 0.928 115 V CB 1.466 33.295 31.823 0.009 0.000 1.004 115 V HN 0.774 nan 8.190 nan 0.000 0.444 116 P HA 0.172 nan 4.420 nan 0.000 0.268 116 P C -0.756 176.527 177.300 -0.028 0.000 1.205 116 P CA 0.113 63.194 63.100 -0.031 0.000 0.771 116 P CB 0.213 31.882 31.700 -0.050 0.000 0.858 117 N N 3.780 122.465 118.700 -0.024 0.000 2.448 117 N HA 0.075 4.818 4.740 0.004 0.000 0.250 117 N C -0.553 174.941 175.510 -0.026 0.000 1.136 117 N CA -0.019 53.019 53.050 -0.020 0.000 0.953 117 N CB -0.450 38.027 38.487 -0.017 0.000 1.251 117 N HN 0.189 nan 8.380 nan 0.000 0.502 118 I N 3.303 123.855 120.570 -0.029 0.000 2.421 118 I HA -0.008 4.164 4.170 0.004 0.000 0.291 118 I C 1.604 177.708 176.117 -0.022 0.000 1.089 118 I CA 0.289 61.566 61.300 -0.037 0.000 1.354 118 I CB 0.804 38.771 38.000 -0.054 0.000 1.413 118 I HN 0.617 nan 8.210 nan 0.000 0.513 119 Q N 5.128 124.915 119.800 -0.021 0.000 2.016 119 Q HA -0.043 4.299 4.340 0.004 0.000 0.200 119 Q C 0.038 176.033 176.000 -0.008 0.000 0.978 119 Q CA 1.208 57.003 55.803 -0.013 0.000 0.833 119 Q CB 0.414 29.144 28.738 -0.013 0.000 0.895 119 Q HN 0.581 nan 8.270 nan 0.000 0.427 120 N N 1.565 120.259 118.700 -0.010 0.000 2.626 120 N HA 0.316 5.058 4.740 0.004 0.000 0.249 120 N C -2.656 172.852 175.510 -0.004 0.000 1.021 120 N CA -1.022 52.027 53.050 -0.003 0.000 0.886 120 N CB 1.704 40.191 38.487 -0.001 0.000 1.149 120 N HN 0.130 nan 8.380 nan 0.000 0.517 121 P HA 0.295 nan 4.420 nan 0.000 0.278 121 P C -0.525 176.791 177.300 0.027 0.000 1.238 121 P CA -0.115 62.990 63.100 0.009 0.000 0.794 121 P CB 1.337 33.056 31.700 0.031 0.000 0.955 122 E N 1.851 122.070 120.200 0.032 0.000 3.626 122 E HA 0.169 4.522 4.350 0.004 0.000 0.245 122 E C -2.365 174.285 176.600 0.083 0.000 1.236 122 E CA -1.587 54.845 56.400 0.053 0.000 1.072 122 E CB 0.748 30.475 29.700 0.046 0.000 1.309 122 E HN 0.422 nan 8.360 nan 0.000 0.400 123 P HA 0.067 nan 4.420 nan 0.000 0.262 123 P C -0.804 176.595 177.300 0.165 0.000 1.199 123 P CA 0.264 63.511 63.100 0.245 0.000 0.763 123 P CB 0.983 32.855 31.700 0.286 0.000 0.790 124 A N 3.571 126.478 122.820 0.145 0.000 2.520 124 A HA 0.572 4.895 4.320 0.004 0.000 0.298 124 A C -1.039 176.364 177.584 -0.302 0.000 1.051 124 A CA -0.612 51.335 52.037 -0.150 0.000 0.690 124 A CB 1.654 20.472 19.000 -0.304 0.000 1.281 124 A HN 0.255 nan 8.150 nan 0.000 0.402 125 V N 2.510 122.184 119.914 -0.400 0.000 2.384 125 V HA 0.524 4.647 4.120 0.004 0.000 0.287 125 V C -0.971 174.911 176.094 -0.353 0.000 1.020 125 V CA -0.389 61.730 62.300 -0.302 0.000 0.850 125 V CB 0.450 32.199 31.823 -0.123 0.000 0.987 125 V HN 0.760 nan 8.190 nan 0.000 0.436 126 Y N 2.054 122.440 120.300 0.143 0.000 2.602 126 Y HA 0.667 5.219 4.550 0.004 0.000 0.330 126 Y C 0.271 176.254 175.900 0.139 0.000 1.114 126 Y CA -1.040 57.131 58.100 0.119 0.000 1.182 126 Y CB 1.301 39.821 38.460 0.100 0.000 1.305 126 Y HN 0.555 nan 8.280 nan 0.000 0.502 127 Q N 1.145 121.115 119.800 0.284 0.000 2.274 127 Q HA 0.756 5.099 4.340 0.004 0.000 0.260 127 Q C -1.867 174.236 176.000 0.172 0.000 0.974 127 Q CA -0.558 55.367 55.803 0.202 0.000 0.876 127 Q CB 1.215 30.039 28.738 0.144 0.000 1.297 127 Q HN 0.688 nan 8.270 nan 0.000 0.446 128 L N 2.149 123.461 121.223 0.149 0.000 2.409 128 L HA 0.642 4.985 4.340 0.004 0.000 0.262 128 L C -0.591 176.330 176.870 0.084 0.000 0.992 128 L CA -0.951 53.953 54.840 0.107 0.000 0.817 128 L CB 2.286 44.411 42.059 0.110 0.000 1.350 128 L HN 0.580 nan 8.230 nan 0.000 0.411 133 P HA -0.038 nan 4.420 nan 0.000 0.221 133 P C 1.141 178.444 177.300 0.005 0.000 1.150 133 P CA 0.517 63.621 63.100 0.007 0.000 0.800 133 P CB 0.560 32.263 31.700 0.005 0.000 0.787 134 R N -0.214 120.287 120.500 0.002 0.000 2.115 134 R HA 0.102 4.444 4.340 0.004 0.000 0.226 134 R C 1.203 177.505 176.300 0.004 0.000 1.100 134 R CA 0.555 56.656 56.100 0.001 0.000 0.980 134 R CB -0.351 29.948 30.300 -0.003 0.000 0.875 134 R HN 0.141 nan 8.270 nan 0.000 0.445 135 S N 1.104 116.808 115.700 0.007 0.000 2.632 135 S HA 0.008 4.481 4.470 0.004 0.000 0.271 135 S C 1.114 175.723 174.600 0.015 0.000 1.260 135 S CA -0.776 57.431 58.200 0.012 0.000 1.010 135 S CB 1.524 64.732 63.200 0.015 0.000 0.965 135 S HN 0.227 nan 8.310 nan 0.000 0.534 136 Q N 1.890 121.701 119.800 0.017 0.000 2.187 136 Q HA -0.076 4.267 4.340 0.004 0.000 0.199 136 Q C 0.301 176.312 176.000 0.019 0.000 0.957 136 Q CA 1.548 57.361 55.803 0.016 0.000 0.857 136 Q CB -0.289 28.458 28.738 0.015 0.000 0.929 136 Q HN 0.885 nan 8.270 nan 0.000 0.453 137 D N -1.412 119.003 120.400 0.026 0.000 2.619 137 D HA 0.033 4.675 4.640 0.004 0.000 0.300 137 D C -0.685 175.641 176.300 0.043 0.000 1.502 137 D CA -0.217 53.801 54.000 0.030 0.000 0.865 137 D CB -0.479 40.335 40.800 0.024 0.000 1.343 137 D HN -0.006 nan 8.370 nan 0.000 0.447 138 S N 1.459 117.187 115.700 0.046 0.000 2.443 138 S HA 0.355 4.827 4.470 0.004 0.000 0.284 138 S C 0.410 175.050 174.600 0.067 0.000 1.206 138 S CA 0.240 58.477 58.200 0.062 0.000 1.074 138 S CB 0.002 63.233 63.200 0.051 0.000 0.963 138 S HN 0.456 nan 8.310 nan 0.000 0.501 139 T N 3.001 117.609 114.554 0.090 0.000 2.870 139 T HA 0.834 5.187 4.350 0.004 0.000 0.277 139 T C -0.578 174.210 174.700 0.147 0.000 1.000 139 T CA -0.880 61.281 62.100 0.101 0.000 0.982 139 T CB 1.247 70.170 68.868 0.092 0.000 1.249 139 T HN 0.505 nan 8.240 nan 0.000 0.589 140 L N -0.955 120.365 121.223 0.161 0.000 2.622 140 L HA 0.713 5.055 4.340 0.004 0.000 0.258 140 L C -1.814 175.196 176.870 0.234 0.000 0.996 140 L CA -0.424 54.547 54.840 0.219 0.000 0.858 140 L CB 2.054 44.224 42.059 0.184 0.000 1.449 140 L HN 1.122 nan 8.230 nan 0.000 0.411 141 c N 2.852 121.633 118.600 0.302 0.000 2.431 141 c HA 0.770 5.342 4.570 0.004 0.000 0.321 141 c C -0.726 173.664 174.090 0.501 0.000 1.202 141 c CA -0.875 55.672 56.329 0.364 0.000 1.398 141 c CB 0.812 43.527 42.510 0.340 0.000 2.047 141 c HN 0.726 nan 8.230 nan 0.000 0.465 142 L N 3.520 124.998 121.223 0.425 0.000 2.313 142 L HA 0.810 5.152 4.340 0.004 0.000 0.283 142 L C -1.139 175.865 176.870 0.223 0.000 1.013 142 L CA -0.136 54.922 54.840 0.362 0.000 0.816 142 L CB 0.860 43.114 42.059 0.326 0.000 1.236 142 L HN 0.634 nan 8.230 nan 0.000 0.419 143 F N 4.527 124.318 119.950 -0.264 0.000 2.458 143 F HA 0.795 5.325 4.527 0.004 0.000 0.336 143 F C -0.291 175.507 175.800 -0.003 0.000 1.114 143 F CA -0.369 57.341 58.000 -0.483 0.000 0.987 143 F CB 1.517 39.592 39.000 -1.541 0.000 1.130 143 F HN 0.697 nan 8.300 nan 0.000 0.458 144 T N 3.607 118.240 114.554 0.133 0.000 2.769 144 T HA 0.302 4.655 4.350 0.004 0.000 0.306 144 T C -1.046 173.533 174.700 -0.201 0.000 1.400 144 T CA -0.350 61.675 62.100 -0.125 0.000 1.007 144 T CB 1.011 69.888 68.868 0.016 0.000 1.392 144 T HN 0.625 nan 8.240 nan 0.000 0.500 145 D N 0.663 120.818 120.400 -0.408 0.000 2.911 145 D HA -0.142 4.501 4.640 0.004 0.000 0.227 145 D C -0.044 176.109 176.300 -0.245 0.000 1.164 145 D CA 1.333 55.162 54.000 -0.285 0.000 0.782 145 D CB -1.603 39.151 40.800 -0.076 0.000 1.094 145 D HN 0.493 nan 8.370 nan 0.000 0.425 146 F N -0.475 119.330 119.950 -0.242 0.000 2.380 146 F HA 0.588 5.118 4.527 0.004 0.000 0.319 146 F C 0.855 176.566 175.800 -0.148 0.000 1.113 146 F CA -1.310 56.564 58.000 -0.212 0.000 1.056 146 F CB 0.556 39.302 39.000 -0.423 0.000 1.289 146 F HN -0.354 nan 8.300 nan 0.000 0.515 147 D N 0.308 120.830 120.400 0.204 0.000 2.382 147 D HA 0.123 4.766 4.640 0.004 0.000 0.245 147 D C 0.918 177.323 176.300 0.175 0.000 1.120 147 D CA 0.100 54.168 54.000 0.114 0.000 0.890 147 D CB 1.678 42.534 40.800 0.093 0.000 1.201 147 D HN 0.626 nan 8.370 nan 0.000 0.433 148 S N 1.781 117.527 115.700 0.076 0.000 2.442 148 S HA -0.160 4.313 4.470 0.004 0.000 0.236 148 S C 1.550 176.200 174.600 0.083 0.000 1.007 148 S CA 0.718 58.966 58.200 0.080 0.000 0.965 148 S CB 0.042 63.257 63.200 0.025 0.000 0.773 148 S HN 0.489 nan 8.310 nan 0.000 0.504 149 Q N 0.751 120.591 119.800 0.067 0.000 2.369 149 Q HA 0.148 4.491 4.340 0.004 0.000 0.206 149 Q C 0.970 176.999 176.000 0.047 0.000 0.963 149 Q CA 0.221 56.052 55.803 0.048 0.000 0.894 149 Q CB -0.703 28.056 28.738 0.035 0.000 0.965 149 Q HN 0.780 nan 8.270 nan 0.000 0.475 150 I N -1.040 119.567 120.570 0.061 0.000 2.720 150 I HA 0.192 4.365 4.170 0.004 0.000 0.287 150 I C -0.180 175.935 176.117 -0.004 0.000 1.090 150 I CA -0.547 60.767 61.300 0.024 0.000 1.384 150 I CB 0.711 38.714 38.000 0.005 0.000 1.420 150 I HN -0.226 nan 8.210 nan 0.000 0.575 151 N N 4.611 123.306 118.700 -0.009 0.000 2.426 151 N HA 0.318 5.060 4.740 0.004 0.000 0.275 151 N C -0.823 174.677 175.510 -0.016 0.000 1.019 151 N CA -0.459 52.587 53.050 -0.006 0.000 0.941 151 N CB 2.121 40.613 38.487 0.008 0.000 1.123 151 N HN 0.458 nan 8.380 nan 0.000 0.486 152 V N 4.174 124.079 119.914 -0.015 0.000 2.530 152 V HA 0.206 4.328 4.120 0.004 0.000 0.282 152 V C -1.699 174.438 176.094 0.072 0.000 1.048 152 V CA -1.115 61.216 62.300 0.052 0.000 0.997 152 V CB 0.713 32.579 31.823 0.072 0.000 0.987 152 V HN 0.548 nan 8.190 nan 0.000 0.477 153 P HA 0.299 nan 4.420 nan 0.000 0.274 153 P C -0.727 176.580 177.300 0.013 0.000 1.237 153 P CA -0.574 62.541 63.100 0.025 0.000 0.793 153 P CB 0.585 32.281 31.700 -0.008 0.000 0.977 154 K N 0.379 120.770 120.400 -0.015 0.000 2.138 154 K HA 0.292 4.615 4.320 0.004 0.000 0.263 154 K C 0.201 176.755 176.600 -0.076 0.000 0.965 154 K CA -0.454 55.816 56.287 -0.029 0.000 0.868 154 K CB 1.165 33.655 32.500 -0.016 0.000 1.083 154 K HN 0.399 nan 8.250 nan 0.000 0.443 155 T N 1.690 116.179 114.554 -0.107 0.000 2.908 155 T HA 0.035 4.388 4.350 0.004 0.000 0.301 155 T C 1.076 175.685 174.700 -0.152 0.000 1.019 155 T CA 0.422 62.418 62.100 -0.174 0.000 1.152 155 T CB 0.112 68.829 68.868 -0.251 0.000 0.966 155 T HN 0.477 nan 8.240 nan 0.000 0.540 156 M N 2.981 122.480 119.600 -0.168 0.000 2.371 156 M HA 0.235 4.717 4.480 0.004 0.000 0.246 156 M C 0.662 176.864 176.300 -0.164 0.000 1.103 156 M CA -0.012 55.203 55.300 -0.142 0.000 1.010 156 M CB 0.273 32.798 32.600 -0.125 0.000 1.457 156 M HN 0.779 nan 8.290 nan 0.000 0.486 157 E N -0.133 119.935 120.200 -0.220 0.000 2.369 157 E HA 0.484 4.837 4.350 0.004 0.000 0.270 157 E C -0.738 175.681 176.600 -0.302 0.000 0.909 157 E CA -0.960 55.300 56.400 -0.234 0.000 0.775 157 E CB 1.381 30.931 29.700 -0.250 0.000 1.270 157 E HN 0.035 nan 8.360 nan 0.000 0.445 158 S N 0.104 115.654 115.700 -0.250 0.000 2.593 158 S HA 0.499 4.971 4.470 0.004 0.000 0.269 158 S C 1.236 175.615 174.600 -0.369 0.000 1.334 158 S CA 0.066 58.101 58.200 -0.274 0.000 1.015 158 S CB 0.800 63.922 63.200 -0.131 0.000 0.912 158 S HN 1.357 nan 8.310 nan 0.000 0.541 159 G N 1.047 109.576 108.800 -0.451 0.000 2.435 159 G HA2 -0.271 3.691 3.960 0.004 0.000 0.245 159 G HA3 -0.271 3.691 3.960 0.004 0.000 0.245 159 G C 0.259 174.731 174.900 -0.712 0.000 1.073 159 G CA 0.451 45.337 45.100 -0.357 0.000 0.638 159 G HN 1.121 nan 8.290 nan 0.000 0.521 160 T N 1.139 115.159 114.554 -0.891 0.000 2.875 160 T HA 0.666 5.019 4.350 0.004 0.000 0.284 160 T C -0.639 173.254 174.700 -1.344 0.000 0.995 160 T CA 0.108 61.700 62.100 -0.846 0.000 1.060 160 T CB 1.406 69.986 68.868 -0.481 0.000 0.967 160 T HN 0.348 nan 8.240 nan 0.000 0.476 161 F N 1.244 120.792 119.950 -0.669 0.000 2.581 161 F HA 0.619 5.148 4.527 0.005 0.000 0.311 161 F C -0.456 174.881 175.800 -0.772 0.000 1.113 161 F CA -1.163 56.351 58.000 -0.810 0.000 0.935 161 F CB 1.430 39.701 39.000 -1.216 0.000 1.232 161 F HN 0.320 nan 8.300 nan 0.000 0.445 162 I N 1.662 122.079 120.570 -0.255 0.000 2.498 162 I HA 0.420 4.592 4.170 0.004 0.000 0.290 162 I C 0.012 176.163 176.117 0.056 0.000 1.032 162 I CA -0.827 60.422 61.300 -0.085 0.000 1.073 162 I CB 2.482 40.441 38.000 -0.069 0.000 1.251 162 I HN 0.702 nan 8.210 nan 0.000 0.426 163 T N 0.347 115.019 114.554 0.197 0.000 2.816 163 T HA 0.259 4.612 4.350 0.004 0.000 0.282 163 T C -0.085 174.729 174.700 0.189 0.000 0.993 163 T CA -0.790 61.442 62.100 0.221 0.000 0.994 163 T CB 0.924 69.969 68.868 0.294 0.000 1.025 163 T HN 0.400 nan 8.240 nan 0.000 0.529 164 D N 1.412 121.904 120.400 0.154 0.000 2.341 164 D HA 0.161 4.804 4.640 0.004 0.000 0.245 164 D C 0.412 176.802 176.300 0.150 0.000 1.106 164 D CA -0.323 53.757 54.000 0.133 0.000 0.905 164 D CB 1.026 41.886 40.800 0.100 0.000 1.202 164 D HN 0.690 nan 8.370 nan 0.000 0.426 165 K N -0.224 120.269 120.400 0.155 0.000 2.485 165 K HA 0.136 4.459 4.320 0.004 0.000 0.277 165 K C 0.016 176.686 176.600 0.117 0.000 0.990 165 K CA -0.114 56.284 56.287 0.185 0.000 0.994 165 K CB 0.183 32.839 32.500 0.260 0.000 0.906 165 K HN 0.381 nan 8.250 nan 0.000 0.488 166 T N -1.527 113.077 114.554 0.083 0.000 2.906 166 T HA 0.441 4.794 4.350 0.004 0.000 0.295 166 T C -0.578 174.109 174.700 -0.022 0.000 1.075 166 T CA -1.085 61.037 62.100 0.038 0.000 1.005 166 T CB 1.575 70.471 68.868 0.048 0.000 1.136 166 T HN 0.325 nan 8.240 nan 0.000 0.498 167 V N 2.724 122.624 119.914 -0.024 0.000 2.370 167 V HA 0.628 4.750 4.120 0.004 0.000 0.283 167 V C -0.260 175.809 176.094 -0.041 0.000 1.023 167 V CA -0.794 61.474 62.300 -0.054 0.000 0.857 167 V CB 0.660 32.461 31.823 -0.038 0.000 0.985 167 V HN 0.975 nan 8.190 nan 0.000 0.443 168 L N 2.938 124.125 121.223 -0.060 0.000 2.346 168 L HA 0.863 5.206 4.340 0.004 0.000 0.274 168 L C -0.814 176.029 176.870 -0.045 0.000 1.007 168 L CA 0.010 54.825 54.840 -0.042 0.000 0.818 168 L CB 2.075 44.113 42.059 -0.036 0.000 1.284 168 L HN 0.520 nan 8.230 nan 0.000 0.424 169 D N 4.280 124.661 120.400 -0.031 0.000 2.549 169 D HA 0.418 5.061 4.640 0.004 0.000 0.251 169 D C -1.148 175.137 176.300 -0.024 0.000 1.153 169 D CA -0.173 53.809 54.000 -0.029 0.000 0.861 169 D CB 1.477 42.264 40.800 -0.022 0.000 1.207 169 D HN 0.726 nan 8.370 nan 0.000 0.543 170 M N 3.767 123.352 119.600 -0.026 0.000 2.108 170 M HA 0.164 4.646 4.480 0.004 0.000 0.354 170 M C 1.582 177.871 176.300 -0.019 0.000 1.229 170 M CA -0.539 54.748 55.300 -0.021 0.000 1.081 170 M CB 1.771 34.358 32.600 -0.022 0.000 1.606 170 M HN 0.257 nan 8.290 nan 0.000 0.467 171 K N 2.570 122.961 120.400 -0.016 0.000 2.160 171 K HA -0.179 4.144 4.320 0.004 0.000 0.206 171 K C 1.616 178.208 176.600 -0.014 0.000 1.047 171 K CA 1.727 58.006 56.287 -0.014 0.000 0.930 171 K CB -0.608 31.885 32.500 -0.012 0.000 0.720 171 K HN 0.702 nan 8.250 nan 0.000 0.450 172 A N 1.309 124.121 122.820 -0.014 0.000 1.879 172 A HA -0.203 4.119 4.320 0.004 0.000 0.234 172 A C 1.057 178.634 177.584 -0.013 0.000 1.742 172 A CA 2.213 54.243 52.037 -0.013 0.000 0.775 172 A CB -0.315 18.677 19.000 -0.014 0.000 0.849 172 A HN 0.498 nan 8.150 nan 0.000 0.487 173 M N -1.490 118.101 119.600 -0.014 0.000 2.342 173 M HA 0.152 4.635 4.480 0.004 0.000 0.276 173 M C -1.714 174.576 176.300 -0.018 0.000 1.054 173 M CA -0.868 54.423 55.300 -0.014 0.000 0.930 173 M CB 1.433 34.026 32.600 -0.012 0.000 1.929 173 M HN 0.398 nan 8.290 nan 0.000 0.492 174 D N 1.989 122.378 120.400 -0.018 0.000 5.309 174 D HA -0.124 4.519 4.640 0.004 0.000 0.182 174 D C -0.209 176.075 176.300 -0.027 0.000 1.247 174 D CA 0.957 54.944 54.000 -0.022 0.000 0.736 174 D CB -0.207 40.581 40.800 -0.021 0.000 1.212 174 D HN 0.407 nan 8.370 nan 0.000 0.637 175 S N 1.576 117.258 115.700 -0.030 0.000 2.460 175 S HA 0.035 4.508 4.470 0.004 0.000 0.211 175 S C 0.284 174.854 174.600 -0.050 0.000 1.312 175 S CA -0.763 57.415 58.200 -0.037 0.000 1.256 175 S CB 0.577 63.758 63.200 -0.031 0.000 1.086 175 S HN 0.098 nan 8.310 nan 0.000 0.507 176 K N 2.246 122.613 120.400 -0.055 0.000 2.436 176 K HA 0.147 4.470 4.320 0.004 0.000 0.282 176 K C 0.127 176.662 176.600 -0.109 0.000 1.044 176 K CA 0.123 56.367 56.287 -0.072 0.000 1.028 176 K CB 0.667 33.128 32.500 -0.066 0.000 0.919 176 K HN 0.258 nan 8.250 nan 0.000 0.474 177 S N 3.940 119.561 115.700 -0.132 0.000 2.756 177 S HA 0.242 4.714 4.470 0.004 0.000 0.303 177 S C -0.669 173.761 174.600 -0.284 0.000 1.135 177 S CA -0.884 57.198 58.200 -0.198 0.000 1.066 177 S CB 0.308 63.425 63.200 -0.139 0.000 1.008 177 S HN 0.397 nan 8.310 nan 0.000 0.482 178 N N 2.646 121.053 118.700 -0.489 0.000 2.513 178 N HA 0.447 5.189 4.740 0.004 0.000 0.268 178 N C 0.099 175.099 175.510 -0.850 0.000 1.180 178 N CA 0.318 52.949 53.050 -0.699 0.000 0.948 178 N CB 1.497 39.327 38.487 -1.094 0.000 1.083 178 N HN 0.752 nan 8.380 nan 0.000 0.455 179 G N -0.733 107.845 108.800 -0.371 0.000 2.706 179 G HA2 0.718 4.680 3.960 0.004 0.000 0.297 179 G HA3 0.718 4.680 3.960 0.004 0.000 0.297 179 G C -1.598 173.388 174.900 0.142 0.000 1.403 179 G CA -0.481 44.554 45.100 -0.109 0.000 0.954 179 G HN 0.629 nan 8.290 nan 0.000 0.500 180 A N 0.990 123.934 122.820 0.208 0.000 2.475 180 A HA 0.880 5.203 4.320 0.004 0.000 0.301 180 A C -1.104 176.699 177.584 0.366 0.000 1.059 180 A CA -0.583 51.623 52.037 0.281 0.000 0.710 180 A CB 1.393 20.575 19.000 0.302 0.000 1.288 180 A HN 0.700 nan 8.150 nan 0.000 0.408 181 I N 0.723 121.569 120.570 0.460 0.000 2.646 181 I HA 0.730 4.902 4.170 0.004 0.000 0.299 181 I C 0.261 176.744 176.117 0.610 0.000 1.036 181 I CA -0.369 61.252 61.300 0.535 0.000 1.074 181 I CB 2.307 40.559 38.000 0.419 0.000 1.258 181 I HN 0.851 nan 8.210 nan 0.000 0.430 182 A N 4.618 127.789 122.820 0.586 0.000 2.539 182 A HA 0.901 5.223 4.320 0.004 0.000 0.296 182 A C -1.841 176.031 177.584 0.480 0.000 1.073 182 A CA -0.470 51.762 52.037 0.325 0.000 0.700 182 A CB 1.278 20.210 19.000 -0.114 0.000 1.296 182 A HN 0.875 nan 8.150 nan 0.000 0.405 183 W N 0.051 121.423 121.300 0.120 0.000 2.923 183 W HA 0.834 5.497 4.660 0.004 0.000 0.373 183 W C -0.561 176.036 176.519 0.130 0.000 1.205 183 W CA -0.211 57.210 57.345 0.127 0.000 1.180 183 W CB 0.664 30.216 29.460 0.154 0.000 1.477 183 W HN 1.310 nan 8.180 nan 0.000 0.581 184 S N -0.754 115.140 115.700 0.323 0.000 2.669 184 S HA 0.318 4.790 4.470 0.004 0.000 0.266 184 S C -1.050 173.699 174.600 0.249 0.000 1.149 184 S CA -0.237 58.050 58.200 0.147 0.000 0.842 184 S CB 0.470 63.655 63.200 -0.024 0.000 1.160 184 S HN 0.821 nan 8.310 nan 0.000 0.487 185 N N 0.631 119.425 118.700 0.156 0.000 2.194 185 N HA 0.095 4.837 4.740 0.004 0.000 0.231 185 N C -0.742 174.824 175.510 0.093 0.000 1.247 185 N CA -0.437 52.696 53.050 0.139 0.000 0.884 185 N CB 0.294 38.872 38.487 0.151 0.000 1.146 185 N HN 0.379 nan 8.380 nan 0.000 0.516 186 Q N 1.608 121.454 119.800 0.077 0.000 2.289 186 Q HA 0.122 4.464 4.340 0.004 0.000 0.273 186 Q C 1.028 177.108 176.000 0.132 0.000 1.029 186 Q CA 0.361 56.225 55.803 0.103 0.000 0.896 186 Q CB 1.299 30.100 28.738 0.104 0.000 1.182 186 Q HN 0.160 nan 8.270 nan 0.000 0.385 187 T N 1.378 116.001 114.554 0.115 0.000 2.493 187 T HA -0.163 4.189 4.350 0.004 0.000 0.256 187 T C 0.301 175.002 174.700 0.002 0.000 1.195 187 T CA 1.708 63.839 62.100 0.052 0.000 1.183 187 T CB -0.004 68.879 68.868 0.026 0.000 0.863 187 T HN 0.530 nan 8.240 nan 0.000 0.418 188 S N 0.650 116.293 115.700 -0.094 0.000 2.381 188 S HA 0.573 5.045 4.470 0.004 0.000 0.193 188 S C -1.441 172.763 174.600 -0.659 0.000 1.287 188 S CA -0.626 57.413 58.200 -0.268 0.000 1.199 188 S CB 0.474 63.494 63.200 -0.300 0.000 1.214 188 S HN 0.283 nan 8.310 nan 0.000 0.444 189 F N 1.792 121.729 119.950 -0.021 0.000 2.617 189 F HA 0.400 4.929 4.527 0.004 0.000 0.325 189 F C 0.726 176.503 175.800 -0.037 0.000 1.179 189 F CA -0.673 57.305 58.000 -0.037 0.000 0.965 189 F CB 1.756 40.722 39.000 -0.057 0.000 1.232 189 F HN 0.359 nan 8.300 nan 0.000 0.461 190 T N -1.986 112.632 114.554 0.106 0.000 2.874 190 T HA 0.185 4.537 4.350 0.004 0.000 0.281 190 T C 1.074 175.796 174.700 0.037 0.000 0.994 190 T CA -0.689 61.441 62.100 0.050 0.000 1.015 190 T CB 1.171 70.052 68.868 0.022 0.000 1.028 190 T HN 0.729 nan 8.240 nan 0.000 0.523 191 c N 0.594 119.218 118.600 0.040 0.000 2.422 191 c HA -0.027 4.545 4.570 0.004 0.000 0.286 191 c C 2.707 176.809 174.090 0.020 0.000 1.412 191 c CA 0.098 56.450 56.329 0.039 0.000 1.786 191 c CB -1.569 41.005 42.510 0.107 0.000 1.835 191 c HN 0.868 nan 8.230 nan 0.000 0.533 192 Q N 0.379 120.187 119.800 0.012 0.000 2.500 192 Q HA -0.121 4.221 4.340 0.004 0.000 0.213 192 Q C 0.785 176.769 176.000 -0.027 0.000 0.974 192 Q CA 0.928 56.728 55.803 -0.006 0.000 0.918 192 Q CB -0.040 28.698 28.738 0.000 0.000 0.980 192 Q HN 0.682 nan 8.270 nan 0.000 0.505 193 D N -1.077 119.300 120.400 -0.038 0.000 2.510 193 D HA 0.073 4.715 4.640 0.004 0.000 0.234 193 D C 1.495 177.727 176.300 -0.112 0.000 1.178 193 D CA 0.027 53.992 54.000 -0.059 0.000 0.816 193 D CB 0.618 41.399 40.800 -0.032 0.000 1.143 193 D HN 0.254 nan 8.370 nan 0.000 0.526 194 I N -2.389 118.077 120.570 -0.174 0.000 2.333 194 I HA 0.039 4.212 4.170 0.004 0.000 0.246 194 I C 1.084 176.970 176.117 -0.385 0.000 1.106 194 I CA 0.873 61.977 61.300 -0.327 0.000 1.411 194 I CB -0.542 37.167 38.000 -0.485 0.000 1.082 194 I HN -0.267 nan 8.210 nan 0.000 0.420 195 F N 3.165 123.004 119.950 -0.184 0.000 2.843 195 F HA 0.274 4.803 4.527 0.004 0.000 0.290 195 F C 1.015 176.668 175.800 -0.245 0.000 1.221 195 F CA -0.296 57.555 58.000 -0.249 0.000 1.413 195 F CB -0.260 38.415 39.000 -0.542 0.000 1.019 195 F HN 0.086 nan 8.300 nan 0.000 0.512 196 K N 2.085 122.449 120.400 -0.060 0.000 2.110 196 K HA 0.281 4.603 4.320 0.004 0.000 0.263 196 K C -0.162 176.414 176.600 -0.040 0.000 0.975 196 K CA -0.302 55.949 56.287 -0.060 0.000 0.895 196 K CB 0.913 33.371 32.500 -0.070 0.000 1.060 196 K HN 0.424 nan 8.250 nan 0.000 0.448 197 E N 0.812 120.994 120.200 -0.031 0.000 3.581 197 E HA -0.112 4.240 4.350 0.004 0.000 0.182 197 E C -1.345 175.249 176.600 -0.009 0.000 1.356 197 E CA 0.182 56.569 56.400 -0.022 0.000 0.860 197 E CB -2.216 27.466 29.700 -0.030 0.000 1.089 197 E HN 0.695 nan 8.360 nan 0.000 0.400 198 T N 0.000 114.553 114.554 -0.001 0.000 3.816 198 T HA 0.000 4.353 4.350 0.004 0.000 0.228 198 T CA 0.000 62.102 62.100 0.004 0.000 1.349 198 T CB 0.000 68.873 68.868 0.008 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658