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 1ilu_1_H DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 2 E N -1.225 118.972 120.200 -0.004 0.000 2.478 2 E HA 0.083 nan 4.350 nan 0.000 0.293 2 E C -0.464 176.133 176.600 -0.005 0.000 1.011 2 E CA 0.693 57.113 56.400 0.034 0.000 0.834 2 E CB 1.857 31.565 29.700 0.014 0.000 1.226 2 E HN -0.607 7.726 8.360 -0.047 0.000 0.419 3 c N -0.291 118.361 118.600 0.087 0.000 4.498 3 c HA -0.433 nan 4.570 nan 0.000 0.286 3 c C -1.833 171.857 174.090 -0.667 0.000 1.663 3 c CA 1.151 57.436 56.329 -0.073 0.000 1.923 3 c CB -1.228 41.232 42.510 -0.082 0.000 1.883 3 c HN 0.890 9.266 8.230 0.242 0.000 0.696 4 S N -4.778 110.534 115.700 -0.648 0.000 2.556 4 S HA 0.681 nan 4.470 nan 0.000 0.271 4 S C -2.379 171.916 174.600 -0.508 0.000 1.135 4 S CA -1.178 56.562 58.200 -0.766 0.000 0.858 4 S CB 3.522 66.466 63.200 -0.427 0.000 1.114 4 S HN -0.639 7.373 8.310 -0.335 0.097 0.468 5 V N -0.328 119.306 119.914 -0.466 0.000 3.114 5 V HA 0.373 nan 4.120 nan 0.000 0.308 5 V C -2.444 173.519 176.094 -0.218 0.000 1.168 5 V CA -1.618 60.556 62.300 -0.211 0.000 1.015 5 V CB 4.762 36.560 31.823 -0.042 0.000 1.050 5 V HN 0.283 8.117 8.190 -0.593 0.000 0.433 6 D N 5.664 125.981 120.400 -0.140 0.000 2.440 6 D HA 0.647 nan 4.640 nan 0.000 0.239 6 D C -1.738 174.505 176.300 -0.095 0.000 1.084 6 D CA -0.463 53.464 54.000 -0.120 0.000 0.843 6 D CB 1.091 41.845 40.800 -0.076 0.000 1.097 6 D HN 0.024 8.336 8.370 -0.097 0.000 0.531 7 I N 4.536 125.029 120.570 -0.128 0.000 2.441 7 I HA 0.323 nan 4.170 nan 0.000 0.295 7 I C -2.415 173.707 176.117 0.008 0.000 0.994 7 I CA -2.187 59.054 61.300 -0.098 0.000 1.144 7 I CB 3.392 41.228 38.000 -0.274 0.000 1.314 7 I HN 0.732 8.844 8.210 -0.164 0.000 0.445 8 Q N 7.464 127.322 119.800 0.096 0.000 2.321 8 Q HA 0.579 nan 4.340 nan 0.000 0.270 8 Q C -1.265 174.863 176.000 0.214 0.000 1.032 8 Q CA -1.671 54.214 55.803 0.137 0.000 0.784 8 Q CB 4.105 32.898 28.738 0.091 0.000 1.264 8 Q HN 0.689 9.407 8.270 0.105 -0.385 0.448 9 G N 2.775 111.669 108.800 0.158 0.000 2.437 9 G HA2 0.450 nan 3.960 nan 0.000 0.315 9 G HA3 0.450 nan 3.960 nan 0.000 0.315 9 G C -1.539 173.222 174.900 -0.231 0.000 1.210 9 G CA -0.896 44.107 45.100 -0.162 0.000 0.943 9 G HN 0.060 8.449 8.290 0.165 0.000 0.471 10 N N 3.210 121.811 118.700 -0.165 0.000 2.491 10 N HA 0.076 nan 4.740 nan 0.000 0.279 10 N C 1.042 176.578 175.510 0.043 0.000 1.236 10 N CA -1.769 51.265 53.050 -0.027 0.000 0.982 10 N CB 1.979 40.471 38.487 0.008 0.000 1.194 10 N HN 0.049 8.313 8.380 -0.194 0.000 0.582 11 D N -2.147 118.305 120.400 0.086 0.000 2.371 11 D HA -0.033 nan 4.640 nan 0.000 0.234 11 D C 0.161 176.459 176.300 -0.003 0.000 1.049 11 D CA 2.249 56.290 54.000 0.068 0.000 0.907 11 D CB -1.352 39.492 40.800 0.074 0.000 0.891 11 D HN 0.301 8.731 8.370 0.100 0.000 0.531 12 Q N -2.296 117.483 119.800 -0.034 0.000 2.175 12 Q HA 0.123 nan 4.340 nan 0.000 0.225 12 Q C -0.483 175.448 176.000 -0.115 0.000 0.837 12 Q CA -1.491 54.275 55.803 -0.061 0.000 1.032 12 Q CB -0.046 28.667 28.738 -0.041 0.000 1.137 12 Q HN -0.339 8.168 8.270 -0.032 -0.257 0.483 13 M N -3.269 116.231 119.600 -0.168 0.000 2.360 13 M HA -0.571 nan 4.480 nan 0.000 0.202 13 M C -1.500 174.619 176.300 -0.302 0.000 0.390 13 M CA 1.653 56.778 55.300 -0.293 0.000 0.470 13 M CB -1.957 30.448 32.600 -0.324 0.000 1.637 13 M HN -0.387 7.748 8.290 -0.114 0.087 0.885 14 Q N -2.891 116.740 119.800 -0.282 0.000 2.340 14 Q HA 0.305 nan 4.340 nan 0.000 0.268 14 Q C -1.391 174.477 176.000 -0.219 0.000 1.031 14 Q CA -1.932 53.751 55.803 -0.200 0.000 0.804 14 Q CB 2.969 31.658 28.738 -0.082 0.000 1.286 14 Q HN -0.706 7.610 8.270 -0.253 -0.197 0.448 15 F N 2.161 122.057 119.950 -0.090 0.000 2.379 15 F HA 0.216 nan 4.527 nan 0.000 0.332 15 F C 0.642 176.431 175.800 -0.019 0.000 1.096 15 F CA -1.188 56.777 58.000 -0.058 0.000 1.105 15 F CB 0.815 39.820 39.000 0.009 0.000 1.189 15 F HN 0.191 8.481 8.300 -0.016 0.000 0.515 16 N N -0.489 118.334 118.700 0.205 0.000 2.609 16 N HA -0.217 nan 4.740 nan 0.000 0.190 16 N C -0.753 174.815 175.510 0.096 0.000 1.157 16 N CA 0.801 53.917 53.050 0.110 0.000 0.918 16 N CB 0.197 38.728 38.487 0.075 0.000 0.978 16 N HN 0.237 8.759 8.380 0.237 0.000 0.448 17 T N -0.795 113.832 114.554 0.122 0.000 2.977 17 T HA 0.046 nan 4.350 nan 0.000 0.345 17 T C -2.097 172.676 174.700 0.122 0.000 1.562 17 T CA -0.046 62.111 62.100 0.095 0.000 1.090 17 T CB 1.238 70.144 68.868 0.064 0.000 1.383 17 T HN -0.477 7.795 8.240 0.180 0.076 0.484 18 N N 2.009 120.774 118.700 0.109 0.000 2.241 18 N HA 0.113 nan 4.740 nan 0.000 0.238 18 N C -2.261 173.311 175.510 0.104 0.000 1.244 18 N CA -0.099 53.025 53.050 0.124 0.000 0.880 18 N CB 0.826 39.382 38.487 0.114 0.000 1.179 18 N HN 0.139 8.572 8.380 0.089 0.000 0.513 19 A N -1.039 121.836 122.820 0.093 0.000 2.465 19 A HA 0.465 nan 4.320 nan 0.000 0.292 19 A C -2.060 175.576 177.584 0.087 0.000 1.041 19 A CA 0.195 52.283 52.037 0.084 0.000 0.718 19 A CB 2.098 21.137 19.000 0.065 0.000 1.266 19 A HN -0.759 7.445 8.150 0.089 0.000 0.403 20 I N 3.093 123.721 120.570 0.096 0.000 2.569 20 I HA 0.303 nan 4.170 nan 0.000 0.296 20 I C -1.406 174.737 176.117 0.044 0.000 1.028 20 I CA -1.096 60.264 61.300 0.100 0.000 1.082 20 I CB 4.623 42.722 38.000 0.165 0.000 1.264 20 I HN 0.372 8.640 8.210 0.096 0.000 0.429 21 T N 7.652 122.216 114.554 0.017 0.000 2.881 21 T HA 0.417 nan 4.350 nan 0.000 0.290 21 T C -1.161 173.466 174.700 -0.122 0.000 1.000 21 T CA -0.853 61.227 62.100 -0.032 0.000 0.978 21 T CB 1.356 70.231 68.868 0.012 0.000 0.997 21 T HN -0.243 8.033 8.240 0.061 0.000 0.443 22 V N 6.764 126.544 119.914 -0.224 0.000 2.357 22 V HA 0.220 nan 4.120 nan 0.000 0.284 22 V C -1.255 174.763 176.094 -0.127 0.000 1.018 22 V CA -1.453 60.630 62.300 -0.362 0.000 0.841 22 V CB 1.702 33.194 31.823 -0.552 0.000 0.991 22 V HN 0.766 8.760 8.190 -0.150 0.106 0.437 23 D N 5.834 126.214 120.400 -0.033 0.000 2.425 23 D HA -0.020 nan 4.640 nan 0.000 0.247 23 D C 1.195 177.486 176.300 -0.015 0.000 1.147 23 D CA 0.006 54.003 54.000 -0.006 0.000 0.879 23 D CB 0.984 41.798 40.800 0.023 0.000 1.179 23 D HN 0.350 8.732 8.370 0.020 0.000 0.456 24 K N 5.686 126.079 120.400 -0.012 0.000 2.152 24 K HA -0.316 nan 4.320 nan 0.000 0.206 24 K C 1.338 177.935 176.600 -0.005 0.000 1.048 24 K CA 3.002 59.284 56.287 -0.008 0.000 0.933 24 K CB -0.134 32.367 32.500 0.001 0.000 0.721 24 K HN 0.455 8.700 8.250 -0.007 0.000 0.447 25 S N -1.231 114.469 115.700 -0.001 0.000 2.399 25 S HA -0.175 nan 4.470 nan 0.000 0.231 25 S C 0.483 175.081 174.600 -0.003 0.000 1.022 25 S CA 1.034 59.234 58.200 -0.000 0.000 0.983 25 S CB 0.343 63.544 63.200 0.002 0.000 0.803 25 S HN -0.680 7.791 8.310 0.001 -0.160 0.480 26 c N 3.281 121.882 118.600 0.002 0.000 2.634 26 c HA -0.033 nan 4.570 nan 0.000 0.418 26 c C 0.633 174.710 174.090 -0.020 0.000 1.373 26 c CA 1.386 57.714 56.329 -0.001 0.000 1.756 26 c CB -0.158 42.377 42.510 0.041 0.000 2.589 26 c HN -0.394 7.689 8.230 0.006 0.151 0.602 27 K N 2.615 122.997 120.400 -0.031 0.000 2.076 27 K HA -0.114 nan 4.320 nan 0.000 0.204 27 K C -0.103 176.464 176.600 -0.055 0.000 1.051 27 K CA 1.995 58.263 56.287 -0.033 0.000 0.949 27 K CB 0.534 33.016 32.500 -0.029 0.000 0.726 27 K HN 0.248 8.478 8.250 -0.032 0.000 0.443 28 Q N -4.556 115.192 119.800 -0.086 0.000 2.423 28 Q HA 0.466 nan 4.340 nan 0.000 0.278 28 Q C -0.963 174.913 176.000 -0.207 0.000 1.097 28 Q CA -1.348 54.364 55.803 -0.152 0.000 0.809 28 Q CB 3.485 32.151 28.738 -0.120 0.000 1.391 28 Q HN -0.675 7.548 8.270 -0.078 0.000 0.428 29 F N 2.769 122.328 119.950 -0.652 0.000 2.540 29 F HA 0.454 nan 4.527 nan 0.000 0.317 29 F C -2.145 173.287 175.800 -0.613 0.000 1.104 29 F CA -1.166 56.423 58.000 -0.684 0.000 0.913 29 F CB 4.487 42.906 39.000 -0.969 0.000 1.170 29 F HN 0.790 8.709 8.300 -0.636 0.000 0.450 30 T N 8.403 122.445 114.554 -0.853 0.000 2.797 30 T HA 0.583 nan 4.350 nan 0.000 0.279 30 T C -1.994 172.309 174.700 -0.662 0.000 0.991 30 T CA -0.613 61.158 62.100 -0.549 0.000 0.979 30 T CB 1.603 70.227 68.868 -0.407 0.000 0.943 30 T HN 0.589 8.118 8.240 -1.185 0.000 0.444 31 V N 5.379 125.035 119.914 -0.429 0.000 2.448 31 V HA 0.477 nan 4.120 nan 0.000 0.295 31 V C -1.675 174.197 176.094 -0.371 0.000 1.025 31 V CA -1.302 60.692 62.300 -0.511 0.000 0.859 31 V CB 2.367 33.655 31.823 -0.892 0.000 0.988 31 V HN 0.843 8.858 8.190 -0.292 0.000 0.431 32 N N 6.472 124.987 118.700 -0.308 0.000 2.446 32 N HA 0.670 nan 4.740 nan 0.000 0.265 32 N C -2.326 173.090 175.510 -0.156 0.000 0.975 32 N CA -0.751 52.183 53.050 -0.193 0.000 0.928 32 N CB 2.372 40.767 38.487 -0.153 0.000 1.160 32 N HN 0.252 8.436 8.380 -0.327 0.000 0.495 33 L N 5.930 127.098 121.223 -0.091 0.000 2.282 33 L HA 0.602 nan 4.340 nan 0.000 0.288 33 L C -2.245 174.662 176.870 0.061 0.000 1.033 33 L CA -1.453 53.384 54.840 -0.005 0.000 0.807 33 L CB 2.063 44.166 42.059 0.074 0.000 1.209 33 L HN 0.808 8.992 8.230 -0.076 0.000 0.423 34 S N 7.265 123.021 115.700 0.093 0.000 2.600 34 S HA 0.738 nan 4.470 nan 0.000 0.300 34 S C -2.188 172.541 174.600 0.216 0.000 1.087 34 S CA -0.978 57.294 58.200 0.120 0.000 0.965 34 S CB 2.673 65.919 63.200 0.076 0.000 1.089 34 S HN 0.657 9.021 8.310 0.090 0.000 0.496 35 H N 2.698 121.831 119.070 0.106 0.000 2.791 35 H HA 0.533 nan 4.556 nan 0.000 0.272 35 H C -2.584 172.797 175.328 0.088 0.000 1.188 35 H CA -3.150 52.980 56.048 0.137 0.000 1.436 35 H CB 1.766 31.613 29.762 0.142 0.000 1.467 35 H HN 0.063 8.481 8.280 0.230 0.000 0.500 36 P HA 0.009 nan 4.420 nan 0.000 0.268 36 P C -1.180 176.283 177.300 0.271 0.000 1.205 36 P CA 0.487 63.706 63.100 0.198 0.000 0.771 36 P CB 0.768 32.540 31.700 0.120 0.000 0.858 37 G N 0.342 109.232 108.800 0.150 0.000 2.320 37 G HA2 -0.154 nan 3.960 nan 0.000 0.274 37 G HA3 -0.154 nan 3.960 nan 0.000 0.274 37 G C -1.999 172.918 174.900 0.029 0.000 1.324 37 G CA 0.051 45.218 45.100 0.113 0.000 0.957 37 G HN -0.278 8.071 8.290 0.097 0.000 0.481 38 N N -1.712 116.992 118.700 0.006 0.000 2.075 38 N HA 0.117 nan 4.740 nan 0.000 0.226 38 N C -0.381 175.104 175.510 -0.043 0.000 1.343 38 N CA -0.146 52.890 53.050 -0.023 0.000 0.881 38 N CB 2.348 40.831 38.487 -0.006 0.000 1.100 38 N HN -0.013 8.696 8.380 0.029 -0.312 0.495 39 L N 2.526 123.726 121.223 -0.039 0.000 2.349 39 L HA 0.401 nan 4.340 nan 0.000 0.275 39 L C -1.421 175.384 176.870 -0.107 0.000 1.115 39 L CA -2.140 52.673 54.840 -0.045 0.000 0.820 39 L CB -0.269 41.781 42.059 -0.016 0.000 1.135 39 L HN -0.663 7.733 8.230 -0.010 -0.172 0.445 40 P HA 0.074 nan 4.420 nan 0.000 0.275 40 P C 0.090 177.339 177.300 -0.084 0.000 1.266 40 P CA -1.013 62.036 63.100 -0.085 0.000 0.793 40 P CB 0.854 32.534 31.700 -0.033 0.000 1.074 41 K N 0.018 120.386 120.400 -0.054 0.000 2.097 41 K HA -0.404 nan 4.320 nan 0.000 0.206 41 K C 1.449 178.110 176.600 0.102 0.000 1.049 41 K CA 4.038 60.321 56.287 -0.007 0.000 0.933 41 K CB -0.248 32.279 32.500 0.045 0.000 0.717 41 K HN 0.689 8.913 8.250 -0.042 0.000 0.442 42 N N -5.363 113.423 118.700 0.144 0.000 2.512 42 N HA -0.148 nan 4.740 nan 0.000 0.183 42 N C 1.029 176.722 175.510 0.306 0.000 1.073 42 N CA 2.255 55.462 53.050 0.261 0.000 0.911 42 N CB -0.804 37.773 38.487 0.151 0.000 0.964 42 N HN -0.013 8.418 8.380 0.084 0.000 0.447 43 V N -2.446 117.546 119.914 0.129 0.000 2.806 43 V HA 0.121 nan 4.120 nan 0.000 0.239 43 V C 0.359 176.400 176.094 -0.089 0.000 1.113 43 V CA 1.979 64.334 62.300 0.092 0.000 1.137 43 V CB 1.029 32.875 31.823 0.038 0.000 0.865 43 V HN -0.545 7.494 8.190 0.046 0.178 0.482 44 M N -1.268 118.169 119.600 -0.272 0.000 3.114 44 M HA 0.303 nan 4.480 nan 0.000 0.386 44 M C -1.345 174.547 176.300 -0.680 0.000 1.417 44 M CA -1.928 53.115 55.300 -0.427 0.000 0.785 44 M CB 1.270 33.771 32.600 -0.165 0.000 1.413 44 M HN 0.187 8.365 8.290 -0.187 0.000 0.498 45 G N 0.255 108.484 108.800 -0.951 0.000 2.380 45 G HA2 -0.085 nan 3.960 nan 0.000 0.242 45 G HA3 -0.085 nan 3.960 nan 0.000 0.242 45 G C -0.724 173.932 174.900 -0.407 0.000 1.298 45 G CA 0.173 44.992 45.100 -0.469 0.000 0.878 45 G HN -0.351 7.202 8.290 -1.228 0.000 0.542 46 H N 4.007 123.145 119.070 0.114 0.000 2.690 46 H HA 0.378 nan 4.556 nan 0.000 0.368 46 H C -1.444 174.042 175.328 0.264 0.000 1.150 46 H CA -1.862 54.270 56.048 0.140 0.000 1.174 46 H CB 3.906 33.694 29.762 0.044 0.000 1.684 46 H HN 0.090 8.482 8.280 0.187 0.000 0.538 47 N N 0.107 119.076 118.700 0.450 0.000 2.455 47 N HA 0.455 nan 4.740 nan 0.000 0.278 47 N C -2.016 173.782 175.510 0.480 0.000 1.291 47 N CA -1.398 51.897 53.050 0.409 0.000 0.780 47 N CB 2.477 41.159 38.487 0.326 0.000 1.520 47 N HN -0.239 8.415 8.380 0.457 0.000 0.486 48 W N 1.058 122.461 121.300 0.172 0.000 2.417 48 W HA 0.245 nan 4.660 nan 0.000 0.315 48 W C -2.162 174.321 176.519 -0.060 0.000 1.045 48 W CA -0.621 56.732 57.345 0.013 0.000 1.221 48 W CB 1.897 31.306 29.460 -0.086 0.000 1.309 48 W HN 0.324 8.777 8.180 0.455 0.000 0.453 49 V N 8.073 127.526 119.914 -0.769 0.000 2.735 49 V HA 0.772 nan 4.120 nan 0.000 0.310 49 V C -2.472 172.773 176.094 -1.415 0.000 1.061 49 V CA -1.875 59.926 62.300 -0.833 0.000 0.913 49 V CB 3.462 34.862 31.823 -0.704 0.000 1.005 49 V HN 0.679 8.258 8.190 -1.017 0.000 0.428 50 L N 5.477 126.120 121.223 -0.966 0.000 2.381 50 L HA 0.887 nan 4.340 nan 0.000 0.274 50 L C -2.580 174.105 176.870 -0.310 0.000 0.988 50 L CA -1.276 53.095 54.840 -0.781 0.000 0.824 50 L CB 3.364 44.959 42.059 -0.775 0.000 1.263 50 L HN 0.148 8.017 8.230 -0.601 0.000 0.410 51 S N 4.102 119.770 115.700 -0.053 0.000 2.776 51 S HA 0.612 nan 4.470 nan 0.000 0.292 51 S C -1.307 173.420 174.600 0.212 0.000 1.187 51 S CA -1.724 56.548 58.200 0.121 0.000 0.834 51 S CB 2.759 66.077 63.200 0.197 0.000 1.199 51 S HN 0.469 8.771 8.310 -0.013 0.000 0.514 52 T N -5.299 109.344 114.554 0.148 0.000 2.766 52 T HA 0.213 nan 4.350 nan 0.000 0.295 52 T C 1.105 175.806 174.700 0.002 0.000 1.024 52 T CA -0.838 61.258 62.100 -0.007 0.000 1.018 52 T CB 0.917 69.716 68.868 -0.116 0.000 1.002 52 T HN 0.376 8.688 8.240 0.120 0.000 0.532 53 A N 1.144 123.923 122.820 -0.069 0.000 1.902 53 A HA -0.317 nan 4.320 nan 0.000 0.217 53 A C 1.944 179.493 177.584 -0.059 0.000 1.181 53 A CA 3.030 55.039 52.037 -0.047 0.000 0.623 53 A CB -0.716 18.244 19.000 -0.066 0.000 0.818 53 A HN 0.636 8.596 8.150 -0.158 0.095 0.443 54 A N -2.570 120.209 122.820 -0.069 0.000 1.978 54 A HA -0.255 nan 4.320 nan 0.000 0.220 54 A C 1.251 178.804 177.584 -0.052 0.000 1.170 54 A CA 2.660 54.661 52.037 -0.061 0.000 0.636 54 A CB -0.644 18.320 19.000 -0.060 0.000 0.810 54 A HN 0.293 8.384 8.150 -0.090 0.005 0.448 55 D N -2.454 117.925 120.400 -0.034 0.000 2.348 55 D HA 0.130 nan 4.640 nan 0.000 0.211 55 D C 1.407 177.676 176.300 -0.053 0.000 0.998 55 D CA 1.291 55.277 54.000 -0.023 0.000 0.873 55 D CB 0.564 41.374 40.800 0.017 0.000 0.925 55 D HN -0.689 7.544 8.370 -0.024 0.123 0.524 56 M N 0.739 120.272 119.600 -0.111 0.000 2.088 56 M HA -0.549 nan 4.480 nan 0.000 0.256 56 M C 0.954 177.030 176.300 -0.375 0.000 1.071 56 M CA 4.799 59.881 55.300 -0.363 0.000 1.097 56 M CB 0.010 32.308 32.600 -0.504 0.000 1.315 56 M HN -0.794 7.451 8.290 -0.075 0.000 0.406 57 Q N -2.138 117.516 119.800 -0.243 0.000 2.224 57 Q HA -0.239 nan 4.340 nan 0.000 0.203 57 Q C 2.395 178.318 176.000 -0.129 0.000 0.970 57 Q CA 2.933 58.619 55.803 -0.194 0.000 0.865 57 Q CB -0.929 27.727 28.738 -0.137 0.000 0.922 57 Q HN 0.373 8.528 8.270 -0.190 0.000 0.445 58 G N -0.612 108.131 108.800 -0.095 0.000 2.402 58 G HA2 -0.295 nan 3.960 nan 0.000 0.216 58 G HA3 -0.295 nan 3.960 nan 0.000 0.216 58 G C 1.087 175.965 174.900 -0.037 0.000 1.162 58 G CA 1.945 47.012 45.100 -0.054 0.000 0.777 58 G HN -0.538 7.677 8.290 -0.097 0.017 0.539 59 V N 3.239 123.136 119.914 -0.028 0.000 2.295 59 V HA -0.390 nan 4.120 nan 0.000 0.246 59 V C 2.138 178.250 176.094 0.029 0.000 1.049 59 V CA 4.125 66.447 62.300 0.037 0.000 1.024 59 V CB -0.641 31.276 31.823 0.157 0.000 0.648 59 V HN -0.295 7.866 8.190 -0.048 0.000 0.447 60 V N -1.059 118.818 119.914 -0.061 0.000 2.255 60 V HA -0.544 nan 4.120 nan 0.000 0.247 60 V C 1.912 177.982 176.094 -0.040 0.000 1.051 60 V CA 5.357 67.618 62.300 -0.065 0.000 1.018 60 V CB -1.027 30.669 31.823 -0.211 0.000 0.641 60 V HN 0.541 8.635 8.190 -0.161 0.000 0.445 61 T N 1.897 116.419 114.554 -0.055 0.000 2.708 61 T HA -0.326 nan 4.350 nan 0.000 0.266 61 T C 1.745 176.437 174.700 -0.014 0.000 1.037 61 T CA 5.199 67.275 62.100 -0.040 0.000 1.146 61 T CB -0.633 68.207 68.868 -0.046 0.000 0.865 61 T HN -0.010 8.185 8.240 -0.075 0.000 0.435 62 D N 1.152 121.549 120.400 -0.005 0.000 2.219 62 D HA -0.151 nan 4.640 nan 0.000 0.205 62 D C 2.296 178.613 176.300 0.029 0.000 0.970 62 D CA 3.051 57.055 54.000 0.007 0.000 0.851 62 D CB -0.640 40.163 40.800 0.004 0.000 0.943 62 D HN -0.062 8.301 8.370 -0.012 0.000 0.488 63 G N -0.323 108.504 108.800 0.045 0.000 2.404 63 G HA2 -0.307 nan 3.960 nan 0.000 0.215 63 G HA3 -0.307 nan 3.960 nan 0.000 0.215 63 G C 0.726 175.720 174.900 0.157 0.000 1.174 63 G CA 1.686 46.841 45.100 0.092 0.000 0.780 63 G HN 0.220 8.422 8.290 0.034 0.108 0.537 64 M N 2.029 121.672 119.600 0.071 0.000 2.082 64 M HA -0.424 nan 4.480 nan 0.000 0.258 64 M C 2.040 178.416 176.300 0.126 0.000 1.069 64 M CA 3.307 58.623 55.300 0.027 0.000 1.102 64 M CB 0.127 32.676 32.600 -0.085 0.000 1.336 64 M HN 0.031 8.333 8.290 0.021 0.000 0.404 65 A N -1.987 120.870 122.820 0.060 0.000 1.969 65 A HA -0.184 nan 4.320 nan 0.000 0.218 65 A C 1.856 179.462 177.584 0.037 0.000 1.169 65 A CA 2.427 54.488 52.037 0.040 0.000 0.635 65 A CB -0.383 18.625 19.000 0.014 0.000 0.810 65 A HN 0.018 8.185 8.150 0.035 0.004 0.445 66 S N -3.323 112.401 115.700 0.040 0.000 2.406 66 S HA -0.113 nan 4.470 nan 0.000 0.228 66 S C 0.312 174.868 174.600 -0.074 0.000 1.020 66 S CA 1.896 60.091 58.200 -0.009 0.000 0.965 66 S CB 0.862 64.057 63.200 -0.009 0.000 0.798 66 S HN -0.384 7.866 8.310 0.061 0.096 0.488 67 G N -1.473 107.251 108.800 -0.127 0.000 2.612 67 G HA2 -0.255 nan 3.960 nan 0.000 0.686 67 G HA3 -0.255 nan 3.960 nan 0.000 0.686 67 G C -1.040 173.335 174.900 -0.875 0.000 1.274 67 G CA -0.735 44.133 45.100 -0.388 0.000 0.849 67 G HN -0.869 7.448 8.290 0.045 0.000 0.595 68 L N 0.523 121.213 121.223 -0.889 0.000 2.042 68 L HA -0.201 nan 4.340 nan 0.000 0.210 68 L C 1.374 178.024 176.870 -0.366 0.000 1.076 68 L CA 2.802 57.189 54.840 -0.755 0.000 0.749 68 L CB -0.668 41.192 42.059 -0.331 0.000 0.893 68 L HN 0.284 8.160 8.230 -0.590 0.000 0.432 69 D N -2.849 117.405 120.400 -0.244 0.000 2.221 69 D HA -0.268 nan 4.640 nan 0.000 0.204 69 D C 0.852 177.081 176.300 -0.118 0.000 0.982 69 D CA 2.401 56.320 54.000 -0.135 0.000 0.857 69 D CB -1.010 39.732 40.800 -0.097 0.000 0.934 69 D HN 0.474 8.697 8.370 -0.244 0.000 0.475 70 K N -2.082 118.220 120.400 -0.164 0.000 2.397 70 K HA 0.171 nan 4.320 nan 0.000 0.202 70 K C -1.013 175.535 176.600 -0.087 0.000 1.022 70 K CA -1.553 54.673 56.287 -0.102 0.000 1.141 70 K CB -0.050 32.396 32.500 -0.091 0.000 0.857 70 K HN -0.668 7.270 8.250 -0.252 0.161 0.514 71 D N -1.570 118.761 120.400 -0.115 0.000 2.945 71 D HA -0.394 nan 4.640 nan 0.000 0.225 71 D C -0.794 175.534 176.300 0.047 0.000 1.158 71 D CA 1.355 55.345 54.000 -0.017 0.000 0.805 71 D CB -1.686 39.162 40.800 0.079 0.000 1.098 71 D HN -0.070 8.024 8.370 -0.162 0.178 0.426 72 Y N -7.131 113.162 120.300 -0.011 0.000 3.108 72 Y HA -0.474 nan 4.550 nan 0.000 0.208 72 Y C -1.653 174.236 175.900 -0.017 0.000 1.245 72 Y CA 1.543 59.618 58.100 -0.042 0.000 1.171 72 Y CB -2.513 35.900 38.460 -0.079 0.000 1.331 72 Y HN -0.031 7.968 8.280 -0.418 0.030 0.534 73 L N -2.750 118.511 121.223 0.064 0.000 2.482 73 L HA 0.177 nan 4.340 nan 0.000 0.263 73 L C -1.377 175.483 176.870 -0.017 0.000 0.957 73 L CA -1.450 53.396 54.840 0.009 0.000 0.836 73 L CB 4.652 46.660 42.059 -0.084 0.000 1.324 73 L HN -0.819 7.409 8.230 0.008 0.006 0.406 74 K N 4.684 125.075 120.400 -0.015 0.000 2.368 74 K HA 0.202 nan 4.320 nan 0.000 0.282 74 K C -1.956 174.626 176.600 -0.029 0.000 1.035 74 K CA -2.422 53.856 56.287 -0.016 0.000 0.973 74 K CB 0.587 33.083 32.500 -0.006 0.000 0.957 74 K HN 0.429 8.675 8.250 -0.006 0.000 0.474 75 P HA -0.038 nan 4.420 nan 0.000 0.267 75 P C -1.148 176.148 177.300 -0.006 0.000 1.205 75 P CA 0.682 63.774 63.100 -0.014 0.000 0.765 75 P CB 0.075 31.771 31.700 -0.006 0.000 0.828 76 D N -0.346 120.054 120.400 0.000 0.000 2.723 76 D HA -0.333 nan 4.640 nan 0.000 0.236 76 D C -0.980 175.322 176.300 0.004 0.000 1.138 76 D CA 1.103 55.108 54.000 0.010 0.000 0.676 76 D CB -0.808 40.000 40.800 0.014 0.000 1.069 76 D HN 0.154 8.525 8.370 0.001 0.000 0.430 77 D N -0.240 120.156 120.400 -0.008 0.000 2.363 77 D HA -0.010 nan 4.640 nan 0.000 0.263 77 D C 1.516 177.819 176.300 0.005 0.000 1.258 77 D CA -0.004 53.992 54.000 -0.005 0.000 0.907 77 D CB 0.888 41.677 40.800 -0.019 0.000 1.107 77 D HN -0.534 7.801 8.370 -0.021 0.023 0.495 78 S N 7.103 122.810 115.700 0.012 0.000 2.419 78 S HA -0.183 nan 4.470 nan 0.000 0.233 78 S C 1.241 175.855 174.600 0.023 0.000 1.016 78 S CA 2.650 60.861 58.200 0.019 0.000 0.974 78 S CB -0.187 63.023 63.200 0.017 0.000 0.786 78 S HN 0.416 8.732 8.310 0.009 0.000 0.492 79 R N -0.059 120.454 120.500 0.022 0.000 2.235 79 R HA -0.033 nan 4.340 nan 0.000 0.213 79 R C -0.389 175.932 176.300 0.034 0.000 1.059 79 R CA 0.571 56.691 56.100 0.032 0.000 0.997 79 R CB 0.415 30.735 30.300 0.035 0.000 0.884 79 R HN -0.655 7.775 8.270 0.018 -0.150 0.462 80 V N 0.269 120.193 119.914 0.017 0.000 2.389 80 V HA -0.022 nan 4.120 nan 0.000 0.264 80 V C -0.025 176.070 176.094 0.002 0.000 1.049 80 V CA 0.666 62.963 62.300 -0.006 0.000 0.932 80 V CB -0.658 31.140 31.823 -0.041 0.000 1.011 80 V HN -0.856 7.301 8.190 0.012 0.040 0.475 81 I N 7.541 128.086 120.570 -0.041 0.000 2.202 81 I HA -0.211 nan 4.170 nan 0.000 0.242 81 I C -0.553 175.521 176.117 -0.072 0.000 1.091 81 I CA 2.950 64.207 61.300 -0.072 0.000 1.368 81 I CB 0.702 38.606 38.000 -0.161 0.000 1.058 81 I HN 0.208 8.380 8.210 -0.063 0.000 0.410 82 A N -5.957 116.807 122.820 -0.093 0.000 2.610 82 A HA 0.330 nan 4.320 nan 0.000 0.291 82 A C -3.204 174.466 177.584 0.143 0.000 1.086 82 A CA -0.316 51.734 52.037 0.022 0.000 0.677 82 A CB 2.117 21.062 19.000 -0.091 0.000 1.278 82 A HN -0.782 7.277 8.150 -0.151 0.000 0.414 83 H N -5.629 113.514 119.070 0.121 0.000 3.005 83 H HA 0.603 nan 4.556 nan 0.000 0.311 83 H C -1.188 174.260 175.328 0.199 0.000 1.366 83 H CA -0.717 55.427 56.048 0.159 0.000 1.210 83 H CB 1.769 31.554 29.762 0.039 0.000 1.894 83 H HN -0.086 8.198 8.280 0.007 0.000 0.520 84 T N -3.892 110.792 114.554 0.216 0.000 2.888 84 T HA 0.356 nan 4.350 nan 0.000 0.283 84 T C -0.504 174.321 174.700 0.209 0.000 1.013 84 T CA -1.474 60.694 62.100 0.114 0.000 0.938 84 T CB 1.648 70.627 68.868 0.185 0.000 1.298 84 T HN 0.311 8.784 8.240 0.388 0.000 0.580 85 K N -1.530 118.973 120.400 0.171 0.000 2.209 85 K HA 0.302 nan 4.320 nan 0.000 0.238 85 K C -0.969 175.764 176.600 0.221 0.000 1.028 85 K CA -2.623 53.784 56.287 0.200 0.000 0.935 85 K CB 0.872 33.449 32.500 0.128 0.000 1.162 85 K HN -0.010 8.552 8.250 0.129 -0.234 0.485 86 L N 1.207 122.554 121.223 0.206 0.000 2.278 86 L HA 0.222 nan 4.340 nan 0.000 0.287 86 L C -0.898 176.086 176.870 0.191 0.000 1.072 86 L CA -0.550 54.431 54.840 0.235 0.000 0.819 86 L CB 0.617 42.828 42.059 0.252 0.000 1.176 86 L HN -0.292 8.253 8.230 0.175 -0.210 0.435 87 I N 0.708 121.405 120.570 0.212 0.000 2.562 87 I HA 0.517 nan 4.170 nan 0.000 0.301 87 I C -1.053 175.156 176.117 0.153 0.000 1.003 87 I CA -2.591 58.809 61.300 0.168 0.000 1.127 87 I CB 3.027 41.137 38.000 0.183 0.000 1.304 87 I HN 0.613 8.982 8.210 0.265 0.000 0.446 88 G N 0.360 109.154 108.800 -0.010 0.000 2.557 88 G HA2 0.448 nan 3.960 nan 0.000 0.302 88 G HA3 0.448 nan 3.960 nan 0.000 0.302 88 G C -0.558 174.003 174.900 -0.565 0.000 1.311 88 G CA -2.040 42.913 45.100 -0.246 0.000 1.030 88 G HN -0.610 8.072 8.290 0.004 -0.390 0.509 89 S N 0.198 115.438 115.700 -0.766 0.000 2.549 89 S HA -0.201 nan 4.470 nan 0.000 0.279 89 S C 1.132 175.612 174.600 -0.200 0.000 1.321 89 S CA 0.723 58.569 58.200 -0.590 0.000 1.054 89 S CB -0.248 62.726 63.200 -0.376 0.000 0.899 89 S HN -0.444 7.513 8.310 -0.587 0.000 0.497 90 G N 5.972 114.728 108.800 -0.074 0.000 2.241 90 G HA2 -0.292 nan 3.960 nan 0.000 0.244 90 G HA3 -0.292 nan 3.960 nan 0.000 0.244 90 G C -0.319 174.581 174.900 0.001 0.000 0.998 90 G CA -0.011 45.078 45.100 -0.018 0.000 0.621 90 G HN 0.651 8.927 8.290 -0.022 0.000 0.519 91 E N 0.429 120.628 120.200 -0.001 0.000 2.342 91 E HA 0.135 nan 4.350 nan 0.000 0.257 91 E C -1.700 174.941 176.600 0.067 0.000 1.150 91 E CA -0.254 56.163 56.400 0.029 0.000 0.926 91 E CB 1.203 30.919 29.700 0.028 0.000 1.074 91 E HN -0.589 7.658 8.360 -0.042 0.089 0.449 92 K N -0.224 120.211 120.400 0.058 0.000 2.546 92 K HA 0.438 nan 4.320 nan 0.000 0.264 92 K C -2.198 174.429 176.600 0.045 0.000 0.937 92 K CA -0.742 55.578 56.287 0.056 0.000 0.833 92 K CB 2.672 35.190 32.500 0.030 0.000 1.378 92 K HN -0.313 7.965 8.250 0.046 0.000 0.432 93 D N 2.877 123.300 120.400 0.038 0.000 2.622 93 D HA 0.295 nan 4.640 nan 0.000 0.255 93 D C -2.492 173.803 176.300 -0.008 0.000 1.246 93 D CA -0.300 53.714 54.000 0.023 0.000 0.795 93 D CB 3.379 44.209 40.800 0.050 0.000 1.369 93 D HN 0.235 8.630 8.370 0.040 0.000 0.425 94 S N 0.239 115.921 115.700 -0.030 0.000 2.588 94 S HA 0.855 nan 4.470 nan 0.000 0.275 94 S C -2.116 172.449 174.600 -0.058 0.000 1.130 94 S CA -1.119 57.038 58.200 -0.072 0.000 0.855 94 S CB 3.648 66.794 63.200 -0.090 0.000 1.116 94 S HN -0.025 8.272 8.310 -0.022 0.000 0.472 95 V N 1.464 121.337 119.914 -0.069 0.000 2.888 95 V HA 0.411 nan 4.120 nan 0.000 0.309 95 V C -2.646 173.455 176.094 0.011 0.000 1.114 95 V CA -1.115 61.181 62.300 -0.007 0.000 0.940 95 V CB 4.284 36.134 31.823 0.046 0.000 1.021 95 V HN 0.399 8.517 8.190 -0.121 0.000 0.426 96 T N 8.730 123.303 114.554 0.032 0.000 2.812 96 T HA 0.775 nan 4.350 nan 0.000 0.282 96 T C -1.086 173.680 174.700 0.110 0.000 0.990 96 T CA -0.967 61.124 62.100 -0.015 0.000 0.960 96 T CB 0.656 69.477 68.868 -0.078 0.000 0.948 96 T HN 0.152 8.414 8.240 0.036 0.000 0.438 97 F N 3.639 123.609 119.950 0.034 0.000 2.577 97 F HA 0.450 nan 4.527 nan 0.000 0.318 97 F C -2.133 173.699 175.800 0.052 0.000 1.065 97 F CA -2.818 55.213 58.000 0.051 0.000 0.929 97 F CB 2.810 41.861 39.000 0.085 0.000 1.237 97 F HN 0.766 8.901 8.300 -0.275 0.000 0.468 98 D N 1.224 121.732 120.400 0.179 0.000 2.389 98 D HA 0.053 nan 4.640 nan 0.000 0.247 98 D C 1.175 177.559 176.300 0.139 0.000 1.128 98 D CA 0.723 54.772 54.000 0.082 0.000 0.884 98 D CB 0.486 41.336 40.800 0.083 0.000 1.194 98 D HN -0.041 8.474 8.370 0.242 0.000 0.441 99 V N 3.229 123.155 119.914 0.020 0.000 3.041 99 V HA -0.185 nan 4.120 nan 0.000 0.260 99 V C 1.616 177.741 176.094 0.052 0.000 1.105 99 V CA 2.769 65.088 62.300 0.032 0.000 1.125 99 V CB -0.651 31.147 31.823 -0.042 0.000 0.730 99 V HN 0.194 8.368 8.190 -0.027 0.000 0.479 100 S N -0.196 115.533 115.700 0.049 0.000 2.500 100 S HA -0.252 nan 4.470 nan 0.000 0.239 100 S C 0.942 175.575 174.600 0.056 0.000 0.989 100 S CA 2.815 61.042 58.200 0.045 0.000 0.951 100 S CB -0.824 62.400 63.200 0.039 0.000 0.759 100 S HN 0.359 8.671 8.310 0.042 0.023 0.523 101 K N 0.136 120.580 120.400 0.073 0.000 2.366 101 K HA -0.071 nan 4.320 nan 0.000 0.198 101 K C -0.831 175.778 176.600 0.014 0.000 1.044 101 K CA 0.868 57.189 56.287 0.057 0.000 0.973 101 K CB 0.549 33.092 32.500 0.071 0.000 0.767 101 K HN -0.753 7.500 8.250 0.104 0.060 0.475 102 L N -1.585 119.624 121.223 -0.023 0.000 2.295 102 L HA 0.174 nan 4.340 nan 0.000 0.285 102 L C -1.151 175.770 176.870 0.085 0.000 1.035 102 L CA -1.157 53.618 54.840 -0.109 0.000 0.806 102 L CB 0.466 42.368 42.059 -0.262 0.000 1.214 102 L HN -0.447 7.628 8.230 0.015 0.164 0.426 103 K N 3.978 124.540 120.400 0.270 0.000 2.234 103 K HA 0.090 nan 4.320 nan 0.000 0.277 103 K C -0.918 175.809 176.600 0.213 0.000 1.038 103 K CA -0.812 55.603 56.287 0.214 0.000 0.888 103 K CB 1.589 34.207 32.500 0.197 0.000 1.091 103 K HN 0.619 9.188 8.250 0.532 0.000 0.467 104 E N 7.803 128.076 120.200 0.121 0.000 1.932 104 E HA -0.109 nan 4.350 nan 0.000 0.275 104 E C -0.324 176.316 176.600 0.067 0.000 1.159 104 E CA -0.083 56.373 56.400 0.093 0.000 0.905 104 E CB -0.418 29.317 29.700 0.058 0.000 1.059 104 E HN 0.595 9.010 8.360 0.093 0.000 0.400 105 G N 5.708 114.544 108.800 0.060 0.000 2.334 105 G HA2 -0.194 nan 3.960 nan 0.000 0.222 105 G HA3 -0.194 nan 3.960 nan 0.000 0.222 105 G C -1.723 173.169 174.900 -0.014 0.000 1.077 105 G CA -0.120 44.992 45.100 0.021 0.000 0.861 105 G HN 0.017 8.345 8.290 0.085 0.013 0.508 106 E N -1.873 118.301 120.200 -0.043 0.000 2.416 106 E HA 0.116 nan 4.350 nan 0.000 0.280 106 E C -2.228 174.188 176.600 -0.307 0.000 1.055 106 E CA -0.920 55.355 56.400 -0.208 0.000 0.825 106 E CB 2.478 32.011 29.700 -0.278 0.000 1.312 106 E HN -0.316 8.047 8.360 0.005 0.000 0.452 107 Q N 0.962 120.489 119.800 -0.454 0.000 2.333 107 Q HA 0.463 nan 4.340 nan 0.000 0.268 107 Q C -1.302 174.420 176.000 -0.464 0.000 1.007 107 Q CA -1.074 54.542 55.803 -0.311 0.000 0.810 107 Q CB 1.675 30.319 28.738 -0.156 0.000 1.264 107 Q HN 0.321 8.304 8.270 -0.479 0.000 0.452 108 Y N 2.693 122.996 120.300 0.005 0.000 2.509 108 Y HA 0.676 nan 4.550 nan 0.000 0.341 108 Y C -1.137 174.772 175.900 0.014 0.000 1.038 108 Y CA -1.734 56.366 58.100 -0.001 0.000 1.089 108 Y CB 3.466 41.914 38.460 -0.020 0.000 1.241 108 Y HN 0.065 8.403 8.280 0.095 0.000 0.468 109 M N 1.029 120.737 119.600 0.180 0.000 2.393 109 M HA 0.506 nan 4.480 nan 0.000 0.299 109 M C -1.964 174.396 176.300 0.101 0.000 1.103 109 M CA -0.926 54.474 55.300 0.166 0.000 0.910 109 M CB 4.801 37.520 32.600 0.199 0.000 1.659 109 M HN 0.882 9.294 8.290 0.202 0.000 0.445 110 S N 1.336 117.018 115.700 -0.029 0.000 2.593 110 S HA 0.940 nan 4.470 nan 0.000 0.297 110 S C -1.220 173.298 174.600 -0.137 0.000 1.112 110 S CA -1.583 56.331 58.200 -0.477 0.000 1.043 110 S CB 1.631 64.527 63.200 -0.506 0.000 1.054 110 S HN 0.719 9.064 8.310 0.059 0.000 0.516 111 F N -5.192 114.616 119.950 -0.237 0.000 2.858 111 F HA 0.598 nan 4.527 nan 0.000 0.319 111 F C -2.410 173.494 175.800 0.173 0.000 1.166 111 F CA -1.485 56.557 58.000 0.069 0.000 0.899 111 F CB 1.628 40.639 39.000 0.019 0.000 1.332 111 F HN 0.094 7.673 8.300 -1.203 0.000 0.461 112 C N 0.663 120.260 119.300 0.495 0.000 2.319 112 C HA 0.563 nan 4.460 nan 0.000 0.335 112 C C 0.315 175.533 174.990 0.379 0.000 1.274 112 C CA -1.620 57.629 59.018 0.385 0.000 1.806 112 C CB 1.999 29.891 27.740 0.253 0.000 2.329 112 C HN 0.099 8.632 8.230 0.505 0.000 0.524 113 T N 4.057 118.802 114.554 0.318 0.000 3.107 113 T HA 0.020 nan 4.350 nan 0.000 0.249 113 T C 0.168 174.905 174.700 0.061 0.000 1.096 113 T CA -0.764 61.477 62.100 0.235 0.000 1.012 113 T CB -0.342 68.671 68.868 0.241 0.000 0.977 113 T HN 0.372 9.123 8.240 0.284 -0.340 0.527 114 F N 4.834 124.692 119.950 -0.153 0.000 2.578 114 F HA 0.070 nan 4.527 nan 0.000 0.376 114 F C -2.020 173.464 175.800 -0.526 0.000 1.085 114 F CA -2.373 55.317 58.000 -0.516 0.000 1.260 114 F CB 1.425 40.004 39.000 -0.703 0.000 1.095 114 F HN -1.009 7.374 8.300 0.222 0.050 0.573 115 P HA -0.182 nan 4.420 nan 0.000 0.258 115 P C -1.110 176.192 177.300 0.003 0.000 1.172 115 P CA 1.503 64.385 63.100 -0.363 0.000 0.762 115 P CB -0.447 30.942 31.700 -0.518 0.000 0.764 116 G N 2.120 110.951 108.800 0.052 0.000 2.268 116 G HA2 -0.393 nan 3.960 nan 0.000 0.240 116 G HA3 -0.393 nan 3.960 nan 0.000 0.240 116 G C 1.173 176.201 174.900 0.212 0.000 1.010 116 G CA 0.349 45.528 45.100 0.133 0.000 0.618 116 G HN 0.346 8.628 8.290 -0.013 0.000 0.516 117 H N 2.611 121.721 119.070 0.068 0.000 2.403 117 H HA -0.114 nan 4.556 nan 0.000 0.298 117 H C 1.832 177.166 175.328 0.010 0.000 1.059 117 H CA 2.170 58.245 56.048 0.045 0.000 1.363 117 H CB 0.287 30.110 29.762 0.101 0.000 1.410 117 H HN 0.094 8.500 8.280 0.356 0.088 0.528 118 S N -0.213 115.579 115.700 0.154 0.000 2.419 118 S HA -0.310 nan 4.470 nan 0.000 0.235 118 S C 0.677 175.305 174.600 0.046 0.000 1.019 118 S CA 2.877 61.139 58.200 0.103 0.000 0.982 118 S CB -0.779 62.441 63.200 0.033 0.000 0.789 118 S HN 0.119 8.519 8.310 0.151 0.000 0.490 119 A N 1.443 124.278 122.820 0.024 0.000 1.948 119 A HA -0.224 nan 4.320 nan 0.000 0.220 119 A C 1.304 178.889 177.584 0.002 0.000 1.177 119 A CA 2.774 54.813 52.037 0.003 0.000 0.636 119 A CB -0.170 18.829 19.000 -0.001 0.000 0.815 119 A HN -0.195 7.946 8.150 0.036 0.031 0.449 120 L N -4.829 116.388 121.223 -0.010 0.000 2.316 120 L HA 0.098 nan 4.340 nan 0.000 0.207 120 L C 1.275 178.130 176.870 -0.026 0.000 1.070 120 L CA 1.580 56.400 54.840 -0.033 0.000 0.820 120 L CB 0.657 42.666 42.059 -0.084 0.000 0.992 120 L HN -0.558 7.659 8.230 -0.007 0.009 0.466 121 M N -0.058 119.520 119.600 -0.036 0.000 3.512 121 M HA 0.019 nan 4.480 nan 0.000 0.231 121 M C -1.962 174.486 176.300 0.247 0.000 1.345 121 M CA -0.148 55.123 55.300 -0.049 0.000 1.504 121 M CB -1.548 30.826 32.600 -0.377 0.000 1.074 121 M HN 0.087 8.190 8.290 -0.014 0.178 0.615 122 K N -0.794 119.756 120.400 0.250 0.000 2.444 122 K HA 0.771 nan 4.320 nan 0.000 0.252 122 K C -1.039 175.699 176.600 0.230 0.000 0.993 122 K CA -2.301 54.146 56.287 0.267 0.000 0.847 122 K CB 3.561 36.154 32.500 0.155 0.000 1.340 122 K HN -0.441 7.873 8.250 0.183 0.046 0.446 123 G N -1.654 107.262 108.800 0.193 0.000 2.489 123 G HA2 0.184 nan 3.960 nan 0.000 0.291 123 G HA3 0.184 nan 3.960 nan 0.000 0.291 123 G C -1.850 173.126 174.900 0.126 0.000 1.487 123 G CA 0.655 45.843 45.100 0.147 0.000 0.795 123 G HN 0.066 8.482 8.290 0.210 0.000 0.513 124 T N -1.589 113.028 114.554 0.106 0.000 2.910 124 T HA 0.567 nan 4.350 nan 0.000 0.293 124 T C -1.126 173.640 174.700 0.111 0.000 1.015 124 T CA -1.421 60.739 62.100 0.099 0.000 1.094 124 T CB 1.036 69.949 68.868 0.076 0.000 0.968 124 T HN 0.090 8.389 8.240 0.099 0.000 0.521 125 L N 2.913 124.209 121.223 0.121 0.000 2.409 125 L HA 0.640 nan 4.340 nan 0.000 0.272 125 L C -2.452 174.488 176.870 0.116 0.000 0.980 125 L CA -0.289 54.620 54.840 0.115 0.000 0.826 125 L CB 3.154 45.292 42.059 0.130 0.000 1.268 125 L HN -0.298 8.012 8.230 0.134 0.000 0.407 126 T N 6.823 121.414 114.554 0.063 0.000 2.956 126 T HA 0.463 nan 4.350 nan 0.000 0.312 126 T C -1.174 173.534 174.700 0.013 0.000 1.151 126 T CA -0.377 61.767 62.100 0.073 0.000 1.024 126 T CB 3.059 71.967 68.868 0.067 0.000 1.140 126 T HN 0.286 8.542 8.240 0.027 0.000 0.473 127 L N 3.310 124.552 121.223 0.031 0.000 2.452 127 L HA 0.440 nan 4.340 nan 0.000 0.267 127 L C -0.660 176.214 176.870 0.008 0.000 1.188 127 L CA 0.876 55.715 54.840 -0.001 0.000 0.821 127 L CB 0.557 42.632 42.059 0.027 0.000 1.102 127 L HN 0.356 8.639 8.230 0.088 0.000 0.470 128 K N 0.000 120.397 120.400 -0.004 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.290 56.287 0.005 0.000 0.838 128 K CB 0.000 32.503 32.500 0.005 0.000 1.064 128 K HN 0.000 8.238 8.250 -0.020 0.000 0.543