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 2azu_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSLPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 Q N -1.764 118.052 119.800 0.026 0.000 2.576 2 Q HA 0.347 4.687 4.340 0.000 0.000 0.418 2 Q C -0.187 175.816 176.000 0.006 0.000 0.610 2 Q CA 0.504 56.304 55.803 -0.004 0.000 0.943 2 Q CB 0.497 29.203 28.738 -0.054 0.000 1.415 2 Q HN 0.740 nan 8.270 nan 0.000 0.329 3 c N 2.195 120.729 118.600 -0.111 0.000 2.470 3 c HA 0.607 5.177 4.570 0.000 0.000 0.311 3 c C 0.191 173.833 174.090 -0.748 0.000 1.387 3 c CA 0.204 56.416 56.329 -0.196 0.000 1.783 3 c CB -1.151 41.293 42.510 -0.111 0.000 2.416 3 c HN 0.531 nan 8.230 nan 0.000 0.558 4 S N -1.022 114.216 115.700 -0.770 0.000 2.570 4 S HA 0.784 5.254 4.470 0.000 0.000 0.270 4 S C -1.422 172.817 174.600 -0.601 0.000 1.149 4 S CA -0.618 57.032 58.200 -0.916 0.000 0.837 4 S CB 1.837 64.731 63.200 -0.511 0.000 1.124 4 S HN 0.078 nan 8.310 nan 0.000 0.465 5 V N 0.943 120.545 119.914 -0.520 0.000 2.888 5 V HA 0.566 4.687 4.120 0.000 0.000 0.309 5 V C -1.951 173.974 176.094 -0.281 0.000 1.114 5 V CA -0.587 61.552 62.300 -0.267 0.000 0.940 5 V CB 2.153 33.910 31.823 -0.112 0.000 1.021 5 V HN 1.046 nan 8.190 nan 0.000 0.426 6 D N 5.219 125.501 120.400 -0.197 0.000 2.193 6 D HA 0.598 5.239 4.640 0.000 0.000 0.244 6 D C -0.483 175.724 176.300 -0.154 0.000 1.064 6 D CA 0.293 54.191 54.000 -0.170 0.000 0.845 6 D CB 2.215 42.947 40.800 -0.114 0.000 1.148 6 D HN 0.605 nan 8.370 nan 0.000 0.464 7 I N 0.858 121.329 120.570 -0.165 0.000 2.894 7 I HA 0.311 4.481 4.170 0.000 0.000 0.302 7 I C -1.609 174.500 176.117 -0.013 0.000 1.188 7 I CA -0.621 60.604 61.300 -0.125 0.000 1.014 7 I CB 1.911 39.725 38.000 -0.309 0.000 1.242 7 I HN 0.320 nan 8.210 nan 0.000 0.430 8 Q N 4.952 124.807 119.800 0.092 0.000 2.456 8 Q HA 0.736 5.076 4.340 0.000 0.000 0.283 8 Q C -1.283 174.887 176.000 0.284 0.000 1.084 8 Q CA -1.101 54.800 55.803 0.163 0.000 0.801 8 Q CB 2.495 31.290 28.738 0.095 0.000 1.434 8 Q HN 0.732 nan 8.270 nan 0.000 0.419 9 G N 1.086 110.017 108.800 0.218 0.000 2.482 9 G HA2 0.570 4.531 3.960 0.000 0.000 0.317 9 G HA3 0.570 4.531 3.960 0.000 0.000 0.317 9 G C -1.033 173.862 174.900 -0.007 0.000 1.241 9 G CA -0.574 44.501 45.100 -0.042 0.000 0.967 9 G HN 0.745 nan 8.290 nan 0.000 0.482 10 N N -0.585 118.074 118.700 -0.069 0.000 2.890 10 N HA 0.321 5.061 4.740 0.000 0.000 0.317 10 N C -0.093 175.465 175.510 0.080 0.000 1.355 10 N CA -0.964 52.109 53.050 0.038 0.000 0.803 10 N CB 0.988 39.481 38.487 0.009 0.000 1.465 10 N HN 0.163 nan 8.380 nan 0.000 0.591 11 D N -0.810 119.615 120.400 0.043 0.000 2.378 11 D HA -0.036 4.604 4.640 0.000 0.000 0.227 11 D C 0.051 176.339 176.300 -0.021 0.000 1.012 11 D CA 0.832 54.842 54.000 0.016 0.000 0.905 11 D CB 0.020 40.822 40.800 0.003 0.000 0.895 11 D HN 0.541 nan 8.370 nan 0.000 0.532 12 Q N -0.284 119.492 119.800 -0.039 0.000 2.189 12 Q HA 0.246 4.586 4.340 0.000 0.000 0.221 12 Q C 0.263 176.192 176.000 -0.118 0.000 0.848 12 Q CA -0.302 55.464 55.803 -0.062 0.000 1.007 12 Q CB 0.376 29.090 28.738 -0.041 0.000 1.116 12 Q HN 0.099 nan 8.270 nan 0.000 0.481 13 M N 1.036 120.529 119.600 -0.178 0.000 2.297 13 M HA -0.281 4.199 4.480 0.000 0.000 0.200 13 M C -1.441 174.669 176.300 -0.316 0.000 0.414 13 M CA 0.899 55.992 55.300 -0.345 0.000 0.449 13 M CB -0.580 31.794 32.600 -0.377 0.000 1.436 13 M HN 0.239 nan 8.290 nan 0.000 0.912 14 Q N -0.146 119.483 119.800 -0.285 0.000 2.359 14 Q HA 0.584 4.924 4.340 0.000 0.000 0.274 14 Q C -1.125 174.763 176.000 -0.186 0.000 1.074 14 Q CA -0.767 54.917 55.803 -0.198 0.000 0.810 14 Q CB 1.825 30.523 28.738 -0.068 0.000 1.342 14 Q HN 0.271 nan 8.270 nan 0.000 0.427 15 F N 1.816 121.765 119.950 -0.002 0.000 2.370 15 F HA 0.136 4.663 4.527 0.000 0.000 0.324 15 F C 1.571 177.415 175.800 0.073 0.000 1.116 15 F CA -0.755 57.282 58.000 0.062 0.000 1.123 15 F CB 0.642 39.777 39.000 0.225 0.000 1.238 15 F HN 0.576 nan 8.300 nan 0.000 0.536 16 N N -0.195 118.683 118.700 0.297 0.000 2.449 16 N HA -0.046 4.695 4.740 0.000 0.000 0.191 16 N C -0.173 175.436 175.510 0.165 0.000 1.161 16 N CA 0.398 53.551 53.050 0.171 0.000 0.863 16 N CB 0.185 38.740 38.487 0.113 0.000 0.980 16 N HN 0.539 nan 8.380 nan 0.000 0.458 17 T N -0.794 113.901 114.554 0.235 0.000 3.012 17 T HA 0.359 4.709 4.350 0.000 0.000 0.330 17 T C -1.197 173.738 174.700 0.392 0.000 1.321 17 T CA -0.725 61.513 62.100 0.230 0.000 1.067 17 T CB 0.621 69.583 68.868 0.156 0.000 1.235 17 T HN 0.123 nan 8.240 nan 0.000 0.479 18 N N 1.591 120.483 118.700 0.320 0.000 2.235 18 N HA 0.570 5.311 4.740 0.000 0.000 0.231 18 N C -0.597 175.079 175.510 0.276 0.000 1.177 18 N CA -0.273 52.950 53.050 0.288 0.000 0.874 18 N CB 1.372 39.936 38.487 0.129 0.000 1.097 18 N HN 0.726 nan 8.380 nan 0.000 0.518 19 A N 0.773 123.816 122.820 0.371 0.000 2.488 19 A HA 0.661 4.982 4.320 0.000 0.000 0.295 19 A C -1.384 176.382 177.584 0.303 0.000 1.045 19 A CA -0.443 51.783 52.037 0.314 0.000 0.703 19 A CB 1.078 20.181 19.000 0.172 0.000 1.271 19 A HN 0.095 nan 8.150 nan 0.000 0.400 20 I N 1.389 122.147 120.570 0.313 0.000 2.582 20 I HA 0.491 4.661 4.170 0.000 0.000 0.292 20 I C -0.422 175.758 176.117 0.106 0.000 1.066 20 I CA -0.456 60.946 61.300 0.170 0.000 1.053 20 I CB 2.844 40.910 38.000 0.110 0.000 1.241 20 I HN 0.580 nan 8.210 nan 0.000 0.421 21 T N 4.933 119.517 114.554 0.049 0.000 2.792 21 T HA 0.469 4.819 4.350 0.000 0.000 0.280 21 T C -0.457 174.190 174.700 -0.089 0.000 0.990 21 T CA -0.442 61.662 62.100 0.007 0.000 0.960 21 T CB 1.862 70.753 68.868 0.040 0.000 0.939 21 T HN 0.151 nan 8.240 nan 0.000 0.439 22 V N 3.696 123.497 119.914 -0.187 0.000 2.370 22 V HA 0.282 4.402 4.120 0.000 0.000 0.283 22 V C 0.291 176.326 176.094 -0.099 0.000 1.023 22 V CA -0.906 61.191 62.300 -0.339 0.000 0.857 22 V CB 1.588 33.074 31.823 -0.562 0.000 0.985 22 V HN 0.822 nan 8.190 nan 0.000 0.443 23 D N 3.655 124.050 120.400 -0.009 0.000 2.389 23 D HA 0.104 4.744 4.640 0.000 0.000 0.247 23 D C 1.065 177.369 176.300 0.006 0.000 1.128 23 D CA -0.033 53.977 54.000 0.016 0.000 0.884 23 D CB 1.300 42.124 40.800 0.040 0.000 1.194 23 D HN 0.477 nan 8.370 nan 0.000 0.441 24 K N 0.936 121.341 120.400 0.009 0.000 2.281 24 K HA -0.120 4.200 4.320 0.000 0.000 0.203 24 K C 1.851 178.458 176.600 0.011 0.000 1.046 24 K CA 1.076 57.370 56.287 0.010 0.000 0.938 24 K CB 0.067 32.577 32.500 0.017 0.000 0.737 24 K HN 0.376 nan 8.250 nan 0.000 0.458 25 S N 0.130 115.837 115.700 0.012 0.000 2.481 25 S HA -0.043 4.427 4.470 0.000 0.000 0.231 25 S C 0.998 175.601 174.600 0.006 0.000 0.996 25 S CA 0.005 58.210 58.200 0.009 0.000 0.942 25 S CB -0.499 62.706 63.200 0.008 0.000 0.768 25 S HN 0.161 nan 8.310 nan 0.000 0.520 26 c N 3.039 121.647 118.600 0.014 0.000 2.632 26 c HA 0.283 4.853 4.570 0.000 0.000 0.415 26 c C 1.772 175.857 174.090 -0.009 0.000 1.332 26 c CA -0.529 55.807 56.329 0.011 0.000 1.874 26 c CB 0.101 42.648 42.510 0.062 0.000 2.596 26 c HN 0.560 nan 8.230 nan 0.000 0.590 27 K N 1.031 121.417 120.400 -0.022 0.000 2.137 27 K HA 0.007 4.327 4.320 0.000 0.000 0.202 27 K C 0.639 177.210 176.600 -0.048 0.000 1.052 27 K CA 1.013 57.285 56.287 -0.026 0.000 0.961 27 K CB 0.141 32.626 32.500 -0.026 0.000 0.741 27 K HN 0.716 nan 8.250 nan 0.000 0.452 28 Q N -0.830 118.924 119.800 -0.077 0.000 2.484 28 Q HA 0.448 4.788 4.340 0.000 0.000 0.285 28 Q C -1.649 174.245 176.000 -0.176 0.000 1.097 28 Q CA -0.865 54.854 55.803 -0.140 0.000 0.802 28 Q CB 2.374 31.037 28.738 -0.125 0.000 1.444 28 Q HN -0.041 nan 8.270 nan 0.000 0.429 29 F N 0.117 119.718 119.950 -0.581 0.000 2.574 29 F HA 0.452 4.979 4.527 0.000 0.000 0.313 29 F C -1.131 174.327 175.800 -0.569 0.000 1.130 29 F CA -0.220 57.419 58.000 -0.602 0.000 0.936 29 F CB 2.133 40.656 39.000 -0.794 0.000 1.219 29 F HN 0.339 nan 8.300 nan 0.000 0.445 30 T N 5.173 119.268 114.554 -0.766 0.000 2.823 30 T HA 0.642 4.993 4.350 0.000 0.000 0.279 30 T C -1.068 173.276 174.700 -0.592 0.000 0.998 30 T CA -0.588 61.208 62.100 -0.506 0.000 0.994 30 T CB 1.670 70.302 68.868 -0.395 0.000 0.960 30 T HN 0.333 nan 8.240 nan 0.000 0.448 31 V N 4.285 123.955 119.914 -0.407 0.000 2.448 31 V HA 0.463 4.584 4.120 0.000 0.000 0.295 31 V C -0.355 175.497 176.094 -0.402 0.000 1.025 31 V CA -1.020 60.959 62.300 -0.535 0.000 0.859 31 V CB 1.673 32.923 31.823 -0.956 0.000 0.988 31 V HN 0.775 nan 8.190 nan 0.000 0.431 32 N N 3.847 122.336 118.700 -0.351 0.000 2.417 32 N HA 0.553 5.293 4.740 0.000 0.000 0.274 32 N C -1.199 174.195 175.510 -0.194 0.000 0.987 32 N CA -0.432 52.484 53.050 -0.224 0.000 0.912 32 N CB 2.507 40.884 38.487 -0.183 0.000 1.177 32 N HN 0.515 nan 8.380 nan 0.000 0.490 33 L N 2.187 123.342 121.223 -0.112 0.000 2.333 33 L HA 0.519 4.859 4.340 0.000 0.000 0.280 33 L C -0.336 176.547 176.870 0.022 0.000 1.004 33 L CA -0.421 54.399 54.840 -0.034 0.000 0.820 33 L CB 1.239 43.327 42.059 0.048 0.000 1.247 33 L HN 0.533 nan 8.230 nan 0.000 0.416 34 S N 4.415 120.141 115.700 0.043 0.000 2.513 34 S HA 0.773 5.243 4.470 0.000 0.000 0.299 34 S C -0.890 173.768 174.600 0.096 0.000 1.087 34 S CA -0.785 57.447 58.200 0.054 0.000 1.012 34 S CB 1.815 65.030 63.200 0.025 0.000 1.044 34 S HN 0.454 nan 8.310 nan 0.000 0.485 35 L N 3.432 124.712 121.223 0.095 0.000 2.313 35 L HA 0.476 4.816 4.340 0.000 0.000 0.273 35 L C -1.657 175.258 176.870 0.075 0.000 1.028 35 L CA -1.804 53.106 54.840 0.118 0.000 0.871 35 L CB 1.625 43.762 42.059 0.129 0.000 1.242 35 L HN 0.559 nan 8.230 nan 0.000 0.434 36 P HA 0.049 nan 4.420 nan 0.000 0.231 36 P C 0.813 178.134 177.300 0.035 0.000 1.168 36 P CA 0.289 63.415 63.100 0.043 0.000 0.779 36 P CB 0.582 32.305 31.700 0.038 0.000 0.844 37 G N 0.610 109.435 108.800 0.042 0.000 2.468 37 G HA2 0.032 3.993 3.960 0.000 0.000 0.264 37 G HA3 0.032 3.993 3.960 0.000 0.000 0.264 37 G C 0.785 175.695 174.900 0.016 0.000 1.460 37 G CA -0.213 44.904 45.100 0.028 0.000 1.060 37 G HN 0.085 nan 8.290 nan 0.000 0.543 38 N N -1.545 117.159 118.700 0.007 0.000 2.193 38 N HA 0.121 4.861 4.740 0.000 0.000 0.210 38 N C 0.376 175.882 175.510 -0.007 0.000 1.215 38 N CA -0.084 52.967 53.050 0.002 0.000 0.901 38 N CB 0.852 39.341 38.487 0.003 0.000 1.060 38 N HN 0.196 nan 8.380 nan 0.000 0.508 39 L N 3.375 124.587 121.223 -0.019 0.000 2.417 39 L HA 0.283 4.623 4.340 0.000 0.000 0.268 39 L C -1.883 174.960 176.870 -0.045 0.000 1.158 39 L CA -1.367 53.455 54.840 -0.030 0.000 0.819 39 L CB 0.559 42.591 42.059 -0.045 0.000 1.112 39 L HN -0.101 nan 8.230 nan 0.000 0.458 40 P HA 0.055 nan 4.420 nan 0.000 0.276 40 P C -0.025 177.245 177.300 -0.051 0.000 1.252 40 P CA -0.586 62.500 63.100 -0.025 0.000 0.802 40 P CB 1.039 32.741 31.700 0.003 0.000 1.035 41 K N 2.129 122.514 120.400 -0.025 0.000 2.052 41 K HA -0.267 4.054 4.320 0.000 0.000 0.215 41 K C 1.628 178.279 176.600 0.084 0.000 1.053 41 K CA 2.703 58.986 56.287 -0.006 0.000 0.934 41 K CB -0.571 31.959 32.500 0.050 0.000 0.717 41 K HN 0.568 nan 8.250 nan 0.000 0.450 42 N N -0.683 118.101 118.700 0.139 0.000 2.520 42 N HA -0.101 4.639 4.740 0.000 0.000 0.185 42 N C 1.208 176.912 175.510 0.324 0.000 1.068 42 N CA 1.067 54.273 53.050 0.260 0.000 0.911 42 N CB 0.258 38.839 38.487 0.156 0.000 0.961 42 N HN 0.032 nan 8.380 nan 0.000 0.446 43 V N -1.007 118.988 119.914 0.134 0.000 2.788 43 V HA 0.250 4.370 4.120 0.000 0.000 0.241 43 V C 0.922 176.933 176.094 -0.139 0.000 1.083 43 V CA 0.873 63.232 62.300 0.098 0.000 1.103 43 V CB -0.042 31.800 31.823 0.031 0.000 0.800 43 V HN 0.415 nan 8.190 nan 0.000 0.476 44 M N 0.666 120.008 119.600 -0.430 0.000 3.859 44 M HA 0.507 4.987 4.480 0.000 0.000 0.494 44 M C 0.271 176.020 176.300 -0.918 0.000 1.804 44 M CA -0.410 54.508 55.300 -0.637 0.000 0.670 44 M CB 0.188 32.624 32.600 -0.274 0.000 1.466 44 M HN 0.150 nan 8.290 nan 0.000 0.548 45 G N 0.438 108.636 108.800 -1.004 0.000 2.594 45 G HA2 0.433 4.394 3.960 0.000 0.000 0.243 45 G HA3 0.433 4.394 3.960 0.000 0.000 0.243 45 G C -0.778 173.765 174.900 -0.595 0.000 1.229 45 G CA -0.023 44.750 45.100 -0.546 0.000 0.843 45 G HN 0.616 nan 8.290 nan 0.000 0.578 46 H N -0.112 118.994 119.070 0.061 0.000 2.961 46 H HA 0.406 4.962 4.556 0.000 0.000 0.371 46 H C -0.319 175.156 175.328 0.246 0.000 1.190 46 H CA -0.793 55.351 56.048 0.159 0.000 1.138 46 H CB 2.407 32.252 29.762 0.138 0.000 1.816 46 H HN 0.692 nan 8.280 nan 0.000 0.551 47 N N -0.201 118.773 118.700 0.457 0.000 2.697 47 N HA 0.251 4.991 4.740 0.000 0.000 0.272 47 N C -1.664 174.168 175.510 0.536 0.000 1.381 47 N CA -0.940 52.362 53.050 0.420 0.000 0.797 47 N CB 1.803 40.486 38.487 0.327 0.000 1.523 47 N HN 0.618 nan 8.380 nan 0.000 0.518 48 W N 0.788 122.233 121.300 0.241 0.000 2.538 48 W HA 0.720 5.380 4.660 0.000 0.000 0.322 48 W C -1.844 174.686 176.519 0.018 0.000 1.028 48 W CA -0.525 56.906 57.345 0.144 0.000 1.228 48 W CB 1.198 30.648 29.460 -0.015 0.000 1.356 48 W HN 0.359 nan 8.180 nan 0.000 0.452 49 V N 7.551 127.089 119.914 -0.627 0.000 2.709 49 V HA 0.474 4.594 4.120 0.000 0.000 0.308 49 V C -1.106 174.258 176.094 -1.217 0.000 1.062 49 V CA -1.024 60.838 62.300 -0.729 0.000 0.901 49 V CB 1.559 32.949 31.823 -0.721 0.000 1.003 49 V HN 0.426 nan 8.190 nan 0.000 0.425 50 L N 4.872 125.599 121.223 -0.827 0.000 2.322 50 L HA 0.941 5.281 4.340 0.000 0.000 0.281 50 L C 0.020 176.750 176.870 -0.233 0.000 1.014 50 L CA 0.607 55.069 54.840 -0.630 0.000 0.815 50 L CB 1.791 43.468 42.059 -0.638 0.000 1.247 50 L HN 0.945 nan 8.230 nan 0.000 0.421 51 S N 1.084 116.807 115.700 0.039 0.000 2.752 51 S HA 0.699 5.169 4.470 0.000 0.000 0.284 51 S C -0.384 174.383 174.600 0.277 0.000 1.189 51 S CA -0.193 58.113 58.200 0.175 0.000 0.835 51 S CB 0.917 64.265 63.200 0.247 0.000 1.192 51 S HN 0.864 nan 8.310 nan 0.000 0.506 52 T N -1.201 113.478 114.554 0.209 0.000 2.868 52 T HA 0.615 4.966 4.350 0.000 0.000 0.292 52 T C 1.628 176.339 174.700 0.019 0.000 1.028 52 T CA -0.209 61.927 62.100 0.060 0.000 1.059 52 T CB 0.579 69.420 68.868 -0.045 0.000 0.991 52 T HN 1.353 nan 8.240 nan 0.000 0.531 53 A N 1.601 124.387 122.820 -0.056 0.000 1.940 53 A HA 0.098 4.418 4.320 0.000 0.000 0.219 53 A C 2.614 180.152 177.584 -0.077 0.000 1.176 53 A CA 1.858 53.856 52.037 -0.064 0.000 0.631 53 A CB -1.492 17.458 19.000 -0.084 0.000 0.814 53 A HN 1.258 nan 8.150 nan 0.000 0.446 54 A N -0.544 122.233 122.820 -0.071 0.000 1.969 54 A HA -0.108 4.212 4.320 0.000 0.000 0.218 54 A C 1.567 179.119 177.584 -0.053 0.000 1.169 54 A CA 1.692 53.691 52.037 -0.062 0.000 0.635 54 A CB -0.322 18.645 19.000 -0.055 0.000 0.810 54 A HN 0.430 nan 8.150 nan 0.000 0.445 55 D N -1.243 119.138 120.400 -0.032 0.000 2.350 55 D HA 0.035 4.675 4.640 0.000 0.000 0.213 55 D C 1.655 177.926 176.300 -0.049 0.000 1.031 55 D CA 0.321 54.311 54.000 -0.016 0.000 0.861 55 D CB -0.085 40.735 40.800 0.033 0.000 0.926 55 D HN 0.537 nan 8.370 nan 0.000 0.520 56 M N 0.384 119.907 119.600 -0.130 0.000 2.065 56 M HA -0.299 4.181 4.480 0.000 0.000 0.259 56 M C 2.121 178.191 176.300 -0.383 0.000 1.069 56 M CA 1.663 56.730 55.300 -0.388 0.000 1.110 56 M CB 0.135 32.422 32.600 -0.522 0.000 1.328 56 M HN -0.185 nan 8.290 nan 0.000 0.405 57 Q N 0.141 119.792 119.800 -0.248 0.000 2.096 57 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 57 Q C 1.821 177.749 176.000 -0.120 0.000 0.982 57 Q CA 2.448 58.141 55.803 -0.183 0.000 0.850 57 Q CB -0.983 27.678 28.738 -0.128 0.000 0.901 57 Q HN 0.672 nan 8.270 nan 0.000 0.422 58 G N -0.844 107.908 108.800 -0.081 0.000 2.402 58 G HA2 -0.173 3.788 3.960 0.000 0.000 0.216 58 G HA3 -0.173 3.788 3.960 0.000 0.000 0.216 58 G C 1.455 176.344 174.900 -0.017 0.000 1.162 58 G CA 0.925 46.001 45.100 -0.040 0.000 0.777 58 G HN 0.303 nan 8.290 nan 0.000 0.539 59 V N 0.614 120.529 119.914 0.002 0.000 2.287 59 V HA -0.190 3.930 4.120 0.000 0.000 0.248 59 V C 3.016 179.156 176.094 0.076 0.000 1.053 59 V CA 1.580 63.927 62.300 0.077 0.000 1.027 59 V CB -0.614 31.342 31.823 0.222 0.000 0.646 59 V HN 0.235 nan 8.190 nan 0.000 0.447 60 V N -0.066 119.844 119.914 -0.007 0.000 2.255 60 V HA -0.300 3.820 4.120 0.000 0.000 0.247 60 V C 2.600 178.686 176.094 -0.014 0.000 1.051 60 V CA 2.762 65.055 62.300 -0.011 0.000 1.018 60 V CB -1.040 30.697 31.823 -0.143 0.000 0.641 60 V HN 0.628 nan 8.190 nan 0.000 0.445 61 T N -0.304 114.229 114.554 -0.036 0.000 2.652 61 T HA -0.207 4.144 4.350 0.000 0.000 0.267 61 T C 1.643 176.340 174.700 -0.004 0.000 1.039 61 T CA 1.834 63.918 62.100 -0.026 0.000 1.153 61 T CB -0.412 68.435 68.868 -0.034 0.000 0.863 61 T HN 0.471 nan 8.240 nan 0.000 0.428 62 D N 0.607 121.010 120.400 0.005 0.000 2.224 62 D HA 0.031 4.671 4.640 0.000 0.000 0.205 62 D C 2.303 178.622 176.300 0.032 0.000 0.965 62 D CA 0.912 54.920 54.000 0.013 0.000 0.852 62 D CB -0.752 40.055 40.800 0.011 0.000 0.947 62 D HN 0.469 nan 8.370 nan 0.000 0.494 63 G N 0.670 109.501 108.800 0.053 0.000 2.433 63 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 63 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 63 G C 1.667 176.661 174.900 0.157 0.000 1.186 63 G CA 0.541 45.697 45.100 0.094 0.000 0.779 63 G HN 0.178 nan 8.290 nan 0.000 0.543 64 M N 0.797 120.455 119.600 0.097 0.000 2.065 64 M HA -0.072 4.408 4.480 0.000 0.000 0.259 64 M C 3.040 179.414 176.300 0.123 0.000 1.069 64 M CA 1.591 56.940 55.300 0.082 0.000 1.110 64 M CB -0.278 32.291 32.600 -0.053 0.000 1.328 64 M HN 0.316 nan 8.290 nan 0.000 0.405 65 A N -0.625 122.226 122.820 0.052 0.000 2.076 65 A HA -0.135 4.185 4.320 0.000 0.000 0.220 65 A C 2.144 179.739 177.584 0.019 0.000 1.160 65 A CA 2.018 54.072 52.037 0.028 0.000 0.653 65 A CB -0.661 18.344 19.000 0.008 0.000 0.801 65 A HN 0.510 nan 8.150 nan 0.000 0.455 66 S N -1.242 114.470 115.700 0.021 0.000 2.489 66 S HA 0.392 4.862 4.470 0.000 0.000 0.228 66 S C 1.141 175.672 174.600 -0.115 0.000 0.995 66 S CA 0.678 58.858 58.200 -0.034 0.000 0.934 66 S CB -0.422 62.758 63.200 -0.033 0.000 0.771 66 S HN 1.718 nan 8.310 nan 0.000 0.522 67 G N 1.049 109.748 108.800 -0.167 0.000 2.756 67 G HA2 -0.152 3.808 3.960 0.000 0.000 0.678 67 G HA3 -0.152 3.808 3.960 0.000 0.000 0.678 67 G C 0.082 174.416 174.900 -0.943 0.000 1.349 67 G CA -0.245 44.606 45.100 -0.415 0.000 0.847 67 G HN 0.267 nan 8.290 nan 0.000 0.548 68 L N -0.084 120.600 121.223 -0.898 0.000 2.083 68 L HA 0.075 4.415 4.340 0.000 0.000 0.209 68 L C 2.341 178.990 176.870 -0.368 0.000 1.083 68 L CA 2.899 57.286 54.840 -0.755 0.000 0.752 68 L CB -0.580 41.304 42.059 -0.291 0.000 0.899 68 L HN 0.672 nan 8.230 nan 0.000 0.433 69 D N -0.313 119.940 120.400 -0.245 0.000 2.263 69 D HA -0.142 4.498 4.640 0.000 0.000 0.208 69 D C 0.993 177.218 176.300 -0.124 0.000 0.971 69 D CA 0.821 54.738 54.000 -0.137 0.000 0.867 69 D CB 0.177 40.918 40.800 -0.098 0.000 0.929 69 D HN 0.356 nan 8.370 nan 0.000 0.492 70 K N 0.958 121.254 120.400 -0.174 0.000 2.437 70 K HA 0.035 4.355 4.320 0.000 0.000 0.205 70 K C -0.220 176.317 176.600 -0.106 0.000 1.026 70 K CA -0.144 56.073 56.287 -0.116 0.000 1.153 70 K CB 0.525 32.962 32.500 -0.105 0.000 0.863 70 K HN -0.096 nan 8.250 nan 0.000 0.502 71 D N 0.395 120.719 120.400 -0.127 0.000 2.837 71 D HA -0.216 4.425 4.640 0.000 0.000 0.230 71 D C -0.753 175.585 176.300 0.064 0.000 1.152 71 D CA 0.609 54.598 54.000 -0.019 0.000 0.736 71 D CB -1.814 39.024 40.800 0.064 0.000 1.084 71 D HN 0.303 nan 8.370 nan 0.000 0.429 72 Y N -2.359 117.932 120.300 -0.015 0.000 3.108 72 Y HA -0.261 4.290 4.550 0.001 0.000 0.208 72 Y C 0.443 176.327 175.900 -0.027 0.000 1.245 72 Y CA 0.643 58.719 58.100 -0.040 0.000 1.171 72 Y CB -1.360 37.063 38.460 -0.060 0.000 1.331 72 Y HN 0.359 nan 8.280 nan 0.000 0.534 73 L N 0.064 121.309 121.223 0.038 0.000 2.482 73 L HA 0.331 4.672 4.340 0.000 0.000 0.263 73 L C 0.016 176.864 176.870 -0.037 0.000 0.957 73 L CA -1.131 53.701 54.840 -0.013 0.000 0.836 73 L CB 2.132 44.114 42.059 -0.128 0.000 1.324 73 L HN 0.057 nan 8.230 nan 0.000 0.406 74 K N 3.942 124.329 120.400 -0.022 0.000 2.447 74 K HA 0.213 4.534 4.320 0.000 0.000 0.281 74 K C -2.317 174.264 176.600 -0.032 0.000 1.031 74 K CA -1.109 55.167 56.287 -0.020 0.000 1.019 74 K CB 0.738 33.235 32.500 -0.005 0.000 0.918 74 K HN 0.159 nan 8.250 nan 0.000 0.476 75 P HA -0.014 nan 4.420 nan 0.000 0.267 75 P C -1.174 176.126 177.300 0.000 0.000 1.205 75 P CA 0.330 63.423 63.100 -0.012 0.000 0.765 75 P CB 0.435 32.132 31.700 -0.006 0.000 0.828 76 D N -0.062 120.346 120.400 0.014 0.000 2.772 76 D HA -0.181 4.459 4.640 0.000 0.000 0.233 76 D C -0.095 176.218 176.300 0.022 0.000 1.143 76 D CA 1.019 55.036 54.000 0.028 0.000 0.700 76 D CB -1.098 39.718 40.800 0.026 0.000 1.076 76 D HN 0.452 nan 8.370 nan 0.000 0.430 77 D N 0.243 120.649 120.400 0.011 0.000 2.363 77 D HA 0.062 4.703 4.640 0.000 0.000 0.263 77 D C 1.209 177.527 176.300 0.029 0.000 1.258 77 D CA 0.369 54.377 54.000 0.014 0.000 0.907 77 D CB 0.742 41.544 40.800 0.003 0.000 1.107 77 D HN 0.149 nan 8.370 nan 0.000 0.495 78 S N 4.022 119.740 115.700 0.031 0.000 2.474 78 S HA -0.117 4.353 4.470 0.000 0.000 0.235 78 S C 1.616 176.241 174.600 0.042 0.000 0.997 78 S CA 0.405 58.627 58.200 0.037 0.000 0.949 78 S CB 0.044 63.263 63.200 0.031 0.000 0.766 78 S HN 0.520 nan 8.310 nan 0.000 0.517 79 R N 0.799 121.325 120.500 0.042 0.000 2.235 79 R HA 0.152 4.492 4.340 0.000 0.000 0.213 79 R C -0.230 176.107 176.300 0.062 0.000 1.059 79 R CA 0.300 56.433 56.100 0.054 0.000 0.997 79 R CB -0.214 30.119 30.300 0.055 0.000 0.884 79 R HN 0.266 nan 8.270 nan 0.000 0.462 80 V N 1.849 121.793 119.914 0.051 0.000 2.385 80 V HA 0.076 4.196 4.120 0.000 0.000 0.269 80 V C 1.390 177.502 176.094 0.030 0.000 1.043 80 V CA -0.033 62.290 62.300 0.038 0.000 0.906 80 V CB 1.293 33.137 31.823 0.036 0.000 0.995 80 V HN 0.169 nan 8.190 nan 0.000 0.467 81 I N 3.495 124.045 120.570 -0.032 0.000 2.333 81 I HA 0.155 4.326 4.170 0.000 0.000 0.246 81 I C 1.093 177.152 176.117 -0.096 0.000 1.106 81 I CA 1.268 62.518 61.300 -0.083 0.000 1.411 81 I CB 0.119 38.005 38.000 -0.191 0.000 1.082 81 I HN 0.714 nan 8.210 nan 0.000 0.420 82 A N -0.206 122.544 122.820 -0.118 0.000 2.604 82 A HA 0.686 5.006 4.320 0.000 0.000 0.295 82 A C -1.364 176.279 177.584 0.098 0.000 1.067 82 A CA -0.451 51.572 52.037 -0.023 0.000 0.683 82 A CB 0.987 19.929 19.000 -0.097 0.000 1.281 82 A HN 0.480 nan 8.150 nan 0.000 0.407 83 H N -1.653 117.483 119.070 0.110 0.000 3.037 83 H HA 0.766 5.322 4.556 0.000 0.000 0.336 83 H C -0.243 175.199 175.328 0.189 0.000 1.323 83 H CA -0.163 55.970 56.048 0.142 0.000 1.159 83 H CB 0.811 30.600 29.762 0.045 0.000 1.882 83 H HN 0.883 nan 8.280 nan 0.000 0.535 84 T N -0.964 113.766 114.554 0.293 0.000 2.880 84 T HA 0.456 4.806 4.350 0.000 0.000 0.279 84 T C 0.160 175.036 174.700 0.294 0.000 0.990 84 T CA -1.183 61.036 62.100 0.199 0.000 0.938 84 T CB 1.026 70.030 68.868 0.226 0.000 1.206 84 T HN 0.641 nan 8.240 nan 0.000 0.573 85 K N -0.221 120.302 120.400 0.204 0.000 2.138 85 K HA 0.446 4.767 4.320 0.000 0.000 0.251 85 K C -0.469 176.259 176.600 0.213 0.000 1.015 85 K CA -0.747 55.661 56.287 0.200 0.000 0.917 85 K CB 0.338 32.916 32.500 0.130 0.000 1.021 85 K HN 0.435 nan 8.250 nan 0.000 0.485 86 L N 3.866 125.208 121.223 0.198 0.000 2.281 86 L HA 0.347 4.688 4.340 0.000 0.000 0.285 86 L C -0.597 176.372 176.870 0.164 0.000 1.074 86 L CA 0.182 55.153 54.840 0.218 0.000 0.817 86 L CB 0.053 42.259 42.059 0.246 0.000 1.168 86 L HN 0.492 nan 8.230 nan 0.000 0.434 87 I N 1.501 122.162 120.570 0.152 0.000 3.170 87 I HA 0.990 5.160 4.170 0.000 0.000 0.312 87 I C 0.214 176.363 176.117 0.053 0.000 1.085 87 I CA -0.856 60.505 61.300 0.102 0.000 0.999 87 I CB 1.860 39.922 38.000 0.104 0.000 1.233 87 I HN 0.590 nan 8.210 nan 0.000 0.467 88 G N 0.553 109.370 108.800 0.029 0.000 2.788 88 G HA2 0.521 4.481 3.960 0.000 0.000 0.293 88 G HA3 0.521 4.481 3.960 0.000 0.000 0.293 88 G C -0.793 174.108 174.900 0.002 0.000 1.305 88 G CA -0.709 44.381 45.100 -0.017 0.000 1.005 88 G HN 0.902 nan 8.290 nan 0.000 0.496 89 S N -1.059 114.634 115.700 -0.012 0.000 2.593 89 S HA 0.348 4.818 4.470 0.000 0.000 0.300 89 S C 1.462 176.073 174.600 0.018 0.000 1.267 89 S CA 0.734 58.939 58.200 0.009 0.000 1.065 89 S CB 0.581 63.780 63.200 -0.001 0.000 0.807 89 S HN 2.538 nan 8.310 nan 0.000 0.499 90 G N 1.741 110.557 108.800 0.027 0.000 2.179 90 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 90 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 90 G C -0.186 174.730 174.900 0.026 0.000 0.977 90 G CA 0.349 45.463 45.100 0.023 0.000 0.641 90 G HN 0.805 nan 8.290 nan 0.000 0.533 91 E N 0.054 120.275 120.200 0.035 0.000 2.239 91 E HA 0.667 5.018 4.350 0.000 0.000 0.261 91 E C 0.273 176.898 176.600 0.042 0.000 1.016 91 E CA -0.583 55.839 56.400 0.036 0.000 0.882 91 E CB 1.041 30.766 29.700 0.042 0.000 1.190 91 E HN 0.525 nan 8.360 nan 0.000 0.415 92 K N 0.364 120.784 120.400 0.034 0.000 2.509 92 K HA 0.646 4.966 4.320 0.000 0.000 0.266 92 K C -1.522 175.094 176.600 0.027 0.000 0.987 92 K CA -0.879 55.426 56.287 0.031 0.000 0.868 92 K CB 2.207 34.713 32.500 0.010 0.000 1.421 92 K HN 0.333 nan 8.250 nan 0.000 0.444 93 D N -0.453 119.960 120.400 0.022 0.000 2.599 93 D HA 0.450 5.090 4.640 0.000 0.000 0.252 93 D C -1.778 174.509 176.300 -0.021 0.000 1.232 93 D CA -0.240 53.769 54.000 0.015 0.000 0.819 93 D CB 2.704 43.535 40.800 0.052 0.000 1.401 93 D HN 0.555 nan 8.370 nan 0.000 0.429 94 S N 0.674 116.353 115.700 -0.036 0.000 2.569 94 S HA 0.799 5.270 4.470 0.000 0.000 0.280 94 S C -1.920 172.644 174.600 -0.060 0.000 1.111 94 S CA -0.576 57.577 58.200 -0.077 0.000 0.887 94 S CB 1.424 64.571 63.200 -0.089 0.000 1.095 94 S HN 0.464 nan 8.310 nan 0.000 0.476 95 V N 3.024 122.893 119.914 -0.075 0.000 2.808 95 V HA 0.765 4.885 4.120 0.000 0.000 0.308 95 V C -1.136 174.958 176.094 -0.000 0.000 1.099 95 V CA -0.111 62.180 62.300 -0.015 0.000 0.920 95 V CB 2.247 34.096 31.823 0.043 0.000 1.014 95 V HN 1.000 nan 8.190 nan 0.000 0.425 96 T N 7.440 122.008 114.554 0.023 0.000 2.824 96 T HA 0.769 5.119 4.350 0.000 0.000 0.282 96 T C -0.884 173.884 174.700 0.113 0.000 0.993 96 T CA -0.144 61.947 62.100 -0.014 0.000 0.967 96 T CB 1.071 69.891 68.868 -0.079 0.000 0.960 96 T HN 0.729 nan 8.240 nan 0.000 0.441 97 F N -0.351 119.619 119.950 0.034 0.000 2.603 97 F HA 0.724 5.251 4.527 0.000 0.000 0.317 97 F C -0.566 175.261 175.800 0.045 0.000 1.066 97 F CA -1.487 56.538 58.000 0.042 0.000 0.941 97 F CB 0.940 39.980 39.000 0.067 0.000 1.291 97 F HN 0.256 nan 8.300 nan 0.000 0.472 98 D N 1.362 121.861 120.400 0.165 0.000 2.348 98 D HA 0.165 4.805 4.640 0.000 0.000 0.253 98 D C 1.055 177.414 176.300 0.099 0.000 1.161 98 D CA 0.038 54.078 54.000 0.065 0.000 0.876 98 D CB 2.013 42.860 40.800 0.079 0.000 1.160 98 D HN 0.478 nan 8.370 nan 0.000 0.459 99 V N 3.174 123.086 119.914 -0.004 0.000 2.594 99 V HA -0.212 3.908 4.120 0.000 0.000 0.253 99 V C 2.115 178.243 176.094 0.055 0.000 1.069 99 V CA 1.941 64.253 62.300 0.020 0.000 1.082 99 V CB -0.508 31.297 31.823 -0.031 0.000 0.680 99 V HN 0.634 nan 8.190 nan 0.000 0.469 100 S N -0.577 115.153 115.700 0.050 0.000 2.603 100 S HA -0.016 4.455 4.470 0.000 0.000 0.229 100 S C 1.438 176.077 174.600 0.065 0.000 0.972 100 S CA 0.419 58.650 58.200 0.051 0.000 0.935 100 S CB -0.337 62.886 63.200 0.040 0.000 0.769 100 S HN 0.615 nan 8.310 nan 0.000 0.536 101 K N 0.615 121.066 120.400 0.084 0.000 2.404 101 K HA 0.294 4.614 4.320 0.000 0.000 0.194 101 K C -0.024 176.605 176.600 0.048 0.000 1.023 101 K CA 0.158 56.490 56.287 0.076 0.000 1.094 101 K CB 0.018 32.576 32.500 0.096 0.000 0.841 101 K HN 0.432 nan 8.250 nan 0.000 0.523 102 L N 1.556 122.798 121.223 0.032 0.000 2.330 102 L HA 0.387 4.727 4.340 0.000 0.000 0.271 102 L C -0.224 176.730 176.870 0.141 0.000 1.013 102 L CA -0.974 53.865 54.840 -0.001 0.000 0.816 102 L CB 1.544 43.506 42.059 -0.162 0.000 1.287 102 L HN -0.051 nan 8.230 nan 0.000 0.435 103 K N 0.310 120.872 120.400 0.270 0.000 2.443 103 K HA 0.506 4.827 4.320 0.000 0.000 0.251 103 K C -1.107 175.603 176.600 0.184 0.000 0.972 103 K CA -0.936 55.456 56.287 0.175 0.000 0.833 103 K CB 2.294 34.875 32.500 0.135 0.000 1.317 103 K HN 0.620 nan 8.250 nan 0.000 0.441 104 E N 0.202 120.468 120.200 0.110 0.000 2.366 104 E HA 0.351 4.701 4.350 0.000 0.000 0.266 104 E C 0.448 177.080 176.600 0.054 0.000 1.051 104 E CA -0.271 56.181 56.400 0.086 0.000 0.884 104 E CB 0.713 30.448 29.700 0.059 0.000 1.006 104 E HN 0.887 nan 8.360 nan 0.000 0.417 105 G N 1.571 110.390 108.800 0.032 0.000 2.176 105 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 105 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 105 G C 0.018 174.888 174.900 -0.050 0.000 0.979 105 G CA 0.395 45.493 45.100 -0.003 0.000 0.641 105 G HN 0.692 nan 8.290 nan 0.000 0.530 106 E N 0.560 120.707 120.200 -0.089 0.000 2.179 106 E HA 0.562 4.913 4.350 0.000 0.000 0.275 106 E C 0.135 176.466 176.600 -0.448 0.000 0.945 106 E CA -0.644 55.589 56.400 -0.279 0.000 0.792 106 E CB 0.636 30.138 29.700 -0.331 0.000 1.125 106 E HN 0.406 nan 8.360 nan 0.000 0.397 107 Q N 2.801 122.351 119.800 -0.416 0.000 2.274 107 Q HA 0.260 4.601 4.340 0.000 0.000 0.256 107 Q C -1.238 174.490 176.000 -0.454 0.000 0.927 107 Q CA -0.315 55.306 55.803 -0.304 0.000 0.939 107 Q CB 1.060 29.707 28.738 -0.152 0.000 1.201 107 Q HN 0.459 nan 8.270 nan 0.000 0.426 108 Y N 1.163 121.476 120.300 0.021 0.000 2.509 108 Y HA 0.528 5.078 4.550 0.000 0.000 0.341 108 Y C 0.045 175.966 175.900 0.035 0.000 1.038 108 Y CA -0.937 57.180 58.100 0.027 0.000 1.089 108 Y CB 1.501 39.980 38.460 0.030 0.000 1.241 108 Y HN 0.415 nan 8.280 nan 0.000 0.468 109 M N 3.520 123.246 119.600 0.210 0.000 2.457 109 M HA 0.397 4.878 4.480 0.000 0.000 0.300 109 M C -1.181 175.214 176.300 0.159 0.000 1.141 109 M CA -0.896 54.480 55.300 0.128 0.000 0.901 109 M CB 1.830 34.489 32.600 0.098 0.000 1.687 109 M HN 0.630 nan 8.290 nan 0.000 0.449 110 F N 1.477 121.421 119.950 -0.010 0.000 2.507 110 F HA 0.974 5.501 4.527 0.000 0.000 0.327 110 F C -0.992 174.746 175.800 -0.104 0.000 1.068 110 F CA -1.165 56.549 58.000 -0.476 0.000 0.965 110 F CB 1.097 39.648 39.000 -0.748 0.000 1.192 110 F HN 0.521 nan 8.300 nan 0.000 0.476 111 F N -0.053 119.870 119.950 -0.045 0.000 2.807 111 F HA 0.558 5.085 4.527 0.000 0.000 0.316 111 F C -1.536 174.434 175.800 0.284 0.000 1.162 111 F CA -1.945 56.154 58.000 0.165 0.000 0.910 111 F CB 0.366 39.377 39.000 0.018 0.000 1.314 111 F HN 0.860 nan 8.300 nan 0.000 0.454 112 C N 1.365 120.965 119.300 0.500 0.000 2.341 112 C HA 0.678 5.139 4.460 0.000 0.000 0.338 112 C C 1.301 176.521 174.990 0.383 0.000 1.257 112 C CA 0.629 59.882 59.018 0.392 0.000 1.883 112 C CB 0.772 28.686 27.740 0.290 0.000 2.334 112 C HN 1.044 nan 8.230 nan 0.000 0.524 113 T N 1.837 116.572 114.554 0.302 0.000 3.069 113 T HA 0.184 4.534 4.350 0.000 0.000 0.252 113 T C 0.211 174.902 174.700 -0.015 0.000 1.053 113 T CA -0.207 62.019 62.100 0.209 0.000 0.964 113 T CB -0.347 68.656 68.868 0.224 0.000 1.005 113 T HN 0.613 nan 8.240 nan 0.000 0.532 114 F N 3.966 123.793 119.950 -0.205 0.000 2.572 114 F HA 0.317 4.845 4.527 0.001 0.000 0.370 114 F C -2.310 173.098 175.800 -0.654 0.000 1.103 114 F CA -2.387 55.228 58.000 -0.640 0.000 1.286 114 F CB 0.419 39.000 39.000 -0.699 0.000 1.105 114 F HN -0.047 nan 8.300 nan 0.000 0.583 115 P HA 0.099 nan 4.420 nan 0.000 0.258 115 P C 0.473 177.680 177.300 -0.156 0.000 1.172 115 P CA 1.780 64.559 63.100 -0.535 0.000 0.762 115 P CB 0.222 31.542 31.700 -0.634 0.000 0.764 116 G N 2.573 111.354 108.800 -0.032 0.000 2.268 116 G HA2 -0.339 3.621 3.960 0.000 0.000 0.240 116 G HA3 -0.339 3.621 3.960 0.000 0.000 0.240 116 G C 1.162 176.181 174.900 0.198 0.000 1.010 116 G CA 0.213 45.363 45.100 0.083 0.000 0.618 116 G HN 0.649 nan 8.290 nan 0.000 0.516 117 H N 1.157 120.271 119.070 0.073 0.000 2.423 117 H HA -0.039 4.517 4.556 0.001 0.000 0.297 117 H C 2.964 178.306 175.328 0.024 0.000 1.075 117 H CA 1.485 57.572 56.048 0.064 0.000 1.342 117 H CB 0.120 29.957 29.762 0.124 0.000 1.395 117 H HN 0.660 nan 8.280 nan 0.000 0.530 118 S N 0.943 116.737 115.700 0.156 0.000 2.442 118 S HA -0.133 4.337 4.470 0.000 0.000 0.236 118 S C 2.361 176.975 174.600 0.022 0.000 1.007 118 S CA 0.639 58.893 58.200 0.091 0.000 0.965 118 S CB -0.240 62.970 63.200 0.016 0.000 0.773 118 S HN 0.440 nan 8.310 nan 0.000 0.504 119 A N 1.605 124.432 122.820 0.012 0.000 1.986 119 A HA 0.082 4.402 4.320 0.000 0.000 0.220 119 A C 2.217 179.792 177.584 -0.015 0.000 1.171 119 A CA 1.674 53.704 52.037 -0.012 0.000 0.640 119 A CB -0.527 18.469 19.000 -0.007 0.000 0.811 119 A HN 0.624 nan 8.150 nan 0.000 0.451 120 L N -2.704 118.509 121.223 -0.016 0.000 2.653 120 L HA 0.275 4.615 4.340 0.000 0.000 0.230 120 L C 0.854 177.708 176.870 -0.026 0.000 1.055 120 L CA -0.058 54.764 54.840 -0.030 0.000 0.880 120 L CB -0.033 41.991 42.059 -0.059 0.000 1.195 120 L HN 0.211 nan 8.230 nan 0.000 0.492 121 M N 2.970 122.542 119.600 -0.048 0.000 3.396 121 M HA 0.194 4.674 4.480 0.000 0.000 0.255 121 M C -0.536 175.885 176.300 0.202 0.000 1.398 121 M CA 0.409 55.660 55.300 -0.082 0.000 1.554 121 M CB -0.288 32.074 32.600 -0.397 0.000 1.070 121 M HN 0.126 nan 8.290 nan 0.000 0.587 122 K N -0.052 120.452 120.400 0.175 0.000 2.556 122 K HA 0.935 5.255 4.320 0.000 0.000 0.274 122 K C -0.881 175.544 176.600 -0.291 0.000 0.966 122 K CA -1.077 55.216 56.287 0.010 0.000 0.865 122 K CB 2.174 34.670 32.500 -0.006 0.000 1.444 122 K HN 0.326 nan 8.250 nan 0.000 0.433 123 G N 0.149 108.419 108.800 -0.883 0.000 2.600 123 G HA2 0.523 4.484 3.960 0.000 0.000 0.293 123 G HA3 0.523 4.484 3.960 0.000 0.000 0.293 123 G C -1.319 173.165 174.900 -0.693 0.000 1.408 123 G CA -0.647 43.931 45.100 -0.870 0.000 0.782 123 G HN 0.779 nan 8.290 nan 0.000 0.482 124 T N -1.755 112.701 114.554 -0.163 0.000 2.929 124 T HA 0.722 5.072 4.350 0.000 0.000 0.284 124 T C -0.468 174.414 174.700 0.304 0.000 1.014 124 T CA -0.623 61.512 62.100 0.058 0.000 1.051 124 T CB 1.934 70.842 68.868 0.066 0.000 1.028 124 T HN 0.841 nan 8.240 nan 0.000 0.485 125 L N 1.462 122.867 121.223 0.303 0.000 2.381 125 L HA 0.714 5.054 4.340 0.000 0.000 0.274 125 L C -0.583 176.426 176.870 0.233 0.000 0.988 125 L CA -0.223 54.796 54.840 0.299 0.000 0.824 125 L CB 2.238 44.487 42.059 0.316 0.000 1.263 125 L HN 0.948 nan 8.230 nan 0.000 0.410 126 T N 5.213 119.858 114.554 0.150 0.000 2.893 126 T HA 0.387 4.738 4.350 0.000 0.000 0.293 126 T C -1.186 173.561 174.700 0.079 0.000 1.027 126 T CA -0.540 61.645 62.100 0.143 0.000 0.988 126 T CB 1.181 70.113 68.868 0.106 0.000 1.043 126 T HN 0.536 nan 8.240 nan 0.000 0.461 127 L N 5.329 126.615 121.223 0.105 0.000 2.325 127 L HA 0.519 4.860 4.340 0.000 0.000 0.284 127 L C -0.111 176.788 176.870 0.048 0.000 1.089 127 L CA 0.168 55.041 54.840 0.056 0.000 0.836 127 L CB 0.247 42.362 42.059 0.093 0.000 1.184 127 L HN 0.752 nan 8.230 nan 0.000 0.444 128 K N 0.000 120.415 120.400 0.026 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.304 56.287 0.028 0.000 0.838 128 K CB 0.000 32.518 32.500 0.030 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543