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 3np3_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FDTFPGHSAL EKGTLTLK 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 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N -0.539 119.667 120.200 0.010 0.000 2.414 2 E HA 0.364 4.734 4.350 0.033 0.000 0.263 2 E C -0.106 176.513 176.600 0.032 0.000 1.000 2 E CA 0.407 56.805 56.400 -0.003 0.000 0.914 2 E CB 0.412 30.111 29.700 -0.002 0.000 0.948 2 E HN 0.580 nan 8.360 nan 0.000 0.444 3 c N 4.136 122.701 118.600 -0.059 0.000 2.741 3 c HA 0.412 5.001 4.570 0.033 0.000 0.267 3 c C -0.600 173.104 174.090 -0.644 0.000 1.549 3 c CA -0.154 56.123 56.329 -0.087 0.000 1.772 3 c CB -1.773 40.697 42.510 -0.067 0.000 2.962 3 c HN 0.618 nan 8.230 nan 0.000 0.514 4 S N -0.838 114.463 115.700 -0.666 0.000 2.588 4 S HA 0.802 5.292 4.470 0.033 0.000 0.269 4 S C -1.506 172.740 174.600 -0.590 0.000 1.157 4 S CA -0.568 57.052 58.200 -0.967 0.000 0.824 4 S CB 1.804 64.659 63.200 -0.575 0.000 1.126 4 S HN 0.218 nan 8.310 nan 0.000 0.464 5 V N 0.814 120.395 119.914 -0.555 0.000 2.925 5 V HA 0.592 4.731 4.120 0.033 0.000 0.311 5 V C -1.869 174.029 176.094 -0.327 0.000 1.104 5 V CA -0.683 61.442 62.300 -0.292 0.000 0.954 5 V CB 2.161 33.906 31.823 -0.130 0.000 1.022 5 V HN 1.049 nan 8.190 nan 0.000 0.427 6 D N 5.723 125.981 120.400 -0.237 0.000 2.280 6 D HA 0.481 5.141 4.640 0.033 0.000 0.243 6 D C -0.484 175.681 176.300 -0.226 0.000 1.129 6 D CA 0.037 53.905 54.000 -0.219 0.000 0.848 6 D CB 1.430 42.143 40.800 -0.145 0.000 1.107 6 D HN 0.262 nan 8.370 nan 0.000 0.471 7 I N 1.876 122.278 120.570 -0.280 0.000 2.433 7 I HA 0.276 4.465 4.170 0.033 0.000 0.292 7 I C 0.039 176.047 176.117 -0.183 0.000 1.001 7 I CA -0.723 60.391 61.300 -0.310 0.000 1.119 7 I CB 1.648 39.320 38.000 -0.547 0.000 1.289 7 I HN 0.240 nan 8.210 nan 0.000 0.438 8 Q N 2.730 122.470 119.800 -0.100 0.000 2.337 8 Q HA 0.734 5.093 4.340 0.033 0.000 0.266 8 Q C -0.423 175.631 176.000 0.090 0.000 1.023 8 Q CA -0.552 55.254 55.803 0.006 0.000 0.829 8 Q CB 2.357 31.109 28.738 0.022 0.000 1.306 8 Q HN 0.882 nan 8.270 nan 0.000 0.449 9 G N 2.663 111.514 108.800 0.085 0.000 2.478 9 G HA2 0.434 4.413 3.960 0.033 0.000 0.317 9 G HA3 0.434 4.413 3.960 0.033 0.000 0.317 9 G C -0.956 173.857 174.900 -0.146 0.000 1.259 9 G CA -0.626 44.405 45.100 -0.115 0.000 0.933 9 G HN 0.723 nan 8.290 nan 0.000 0.478 10 N N 0.621 119.268 118.700 -0.089 0.000 2.530 10 N HA 0.250 5.010 4.740 0.033 0.000 0.283 10 N C 0.230 175.844 175.510 0.173 0.000 1.238 10 N CA -0.952 52.135 53.050 0.063 0.000 0.971 10 N CB 0.935 39.456 38.487 0.058 0.000 1.195 10 N HN 0.165 nan 8.380 nan 0.000 0.583 11 D N -0.949 119.559 120.400 0.181 0.000 2.351 11 D HA -0.088 4.571 4.640 0.033 0.000 0.216 11 D C 0.501 176.829 176.300 0.046 0.000 0.968 11 D CA 1.129 55.211 54.000 0.138 0.000 0.899 11 D CB -0.047 40.820 40.800 0.112 0.000 0.907 11 D HN 0.523 nan 8.370 nan 0.000 0.514 12 Q N -0.553 119.257 119.800 0.018 0.000 2.320 12 Q HA 0.264 4.623 4.340 0.033 0.000 0.201 12 Q C 0.795 176.736 176.000 -0.098 0.000 0.910 12 Q CA -0.184 55.601 55.803 -0.029 0.000 0.946 12 Q CB 0.086 28.814 28.738 -0.016 0.000 1.062 12 Q HN 0.135 nan 8.270 nan 0.000 0.503 13 M N -0.117 119.395 119.600 -0.146 0.000 2.732 13 M HA -0.323 4.176 4.480 0.033 0.000 0.207 13 M C -1.440 174.676 176.300 -0.307 0.000 0.513 13 M CA 0.571 55.673 55.300 -0.330 0.000 0.652 13 M CB -0.706 31.645 32.600 -0.414 0.000 2.410 13 M HN 0.227 nan 8.290 nan 0.000 0.660 14 Q N 0.134 119.799 119.800 -0.226 0.000 2.306 14 Q HA 0.685 5.045 4.340 0.033 0.000 0.265 14 Q C -0.818 175.154 176.000 -0.046 0.000 1.022 14 Q CA -0.789 54.931 55.803 -0.140 0.000 0.853 14 Q CB 1.474 30.192 28.738 -0.034 0.000 1.327 14 Q HN 0.239 nan 8.270 nan 0.000 0.449 15 F N 1.954 121.873 119.950 -0.052 0.000 2.399 15 F HA 0.162 4.709 4.527 0.033 0.000 0.328 15 F C 1.453 177.279 175.800 0.044 0.000 1.084 15 F CA -1.485 56.528 58.000 0.021 0.000 1.053 15 F CB 0.903 40.004 39.000 0.168 0.000 1.209 15 F HN 0.624 nan 8.300 nan 0.000 0.502 16 N N -0.335 118.491 118.700 0.209 0.000 2.396 16 N HA -0.094 4.666 4.740 0.033 0.000 0.180 16 N C 0.396 175.983 175.510 0.129 0.000 1.028 16 N CA 0.621 53.740 53.050 0.115 0.000 0.893 16 N CB 0.067 38.582 38.487 0.047 0.000 0.967 16 N HN 0.502 nan 8.380 nan 0.000 0.440 17 T N 0.047 114.716 114.554 0.192 0.000 2.868 17 T HA 0.274 4.644 4.350 0.033 0.000 0.306 17 T C -0.868 174.075 174.700 0.404 0.000 1.224 17 T CA -0.821 61.414 62.100 0.225 0.000 1.012 17 T CB 1.198 70.163 68.868 0.162 0.000 1.221 17 T HN 0.299 nan 8.240 nan 0.000 0.499 18 N N 1.190 120.096 118.700 0.343 0.000 2.197 18 N HA 0.408 5.167 4.740 0.033 0.000 0.228 18 N C -0.559 175.136 175.510 0.308 0.000 1.212 18 N CA -0.363 52.875 53.050 0.313 0.000 0.883 18 N CB 0.993 39.566 38.487 0.144 0.000 1.107 18 N HN 0.640 nan 8.380 nan 0.000 0.519 19 A N 0.652 123.730 122.820 0.430 0.000 2.456 19 A HA 0.676 5.015 4.320 0.033 0.000 0.288 19 A C -1.340 176.452 177.584 0.347 0.000 1.042 19 A CA -0.618 51.632 52.037 0.355 0.000 0.738 19 A CB 0.886 20.004 19.000 0.196 0.000 1.266 19 A HN 0.182 nan 8.150 nan 0.000 0.407 20 I N 2.005 122.803 120.570 0.380 0.000 2.509 20 I HA 0.550 4.739 4.170 0.033 0.000 0.293 20 I C -0.092 176.101 176.117 0.127 0.000 1.020 20 I CA -0.526 60.896 61.300 0.203 0.000 1.088 20 I CB 2.806 40.895 38.000 0.148 0.000 1.267 20 I HN 0.682 nan 8.210 nan 0.000 0.430 21 T N 2.886 117.473 114.554 0.055 0.000 2.807 21 T HA 0.622 4.992 4.350 0.033 0.000 0.279 21 T C -0.491 174.133 174.700 -0.127 0.000 0.993 21 T CA -0.777 61.322 62.100 -0.001 0.000 0.970 21 T CB 1.814 70.704 68.868 0.036 0.000 0.950 21 T HN 0.160 nan 8.240 nan 0.000 0.441 22 V N 3.230 123.003 119.914 -0.234 0.000 2.370 22 V HA 0.277 4.417 4.120 0.033 0.000 0.279 22 V C 0.384 176.390 176.094 -0.148 0.000 1.029 22 V CA -0.820 61.224 62.300 -0.426 0.000 0.870 22 V CB 1.298 32.726 31.823 -0.658 0.000 0.984 22 V HN 0.970 nan 8.190 nan 0.000 0.451 23 D N 4.230 124.596 120.400 -0.057 0.000 2.425 23 D HA 0.030 4.690 4.640 0.033 0.000 0.247 23 D C 1.125 177.420 176.300 -0.009 0.000 1.147 23 D CA -0.375 53.621 54.000 -0.007 0.000 0.879 23 D CB 1.548 42.361 40.800 0.023 0.000 1.179 23 D HN 0.675 nan 8.370 nan 0.000 0.456 24 K N 1.021 121.421 120.400 0.000 0.000 2.218 24 K HA -0.202 4.137 4.320 0.033 0.000 0.205 24 K C 1.534 178.140 176.600 0.010 0.000 1.046 24 K CA 1.681 57.972 56.287 0.008 0.000 0.933 24 K CB -0.383 32.126 32.500 0.015 0.000 0.728 24 K HN 0.242 nan 8.250 nan 0.000 0.454 25 S N -0.517 115.189 115.700 0.011 0.000 2.603 25 S HA 0.093 4.583 4.470 0.033 0.000 0.220 25 S C 0.498 175.104 174.600 0.009 0.000 0.967 25 S CA -0.450 57.755 58.200 0.010 0.000 0.920 25 S CB -0.719 62.486 63.200 0.008 0.000 0.773 25 S HN 0.315 nan 8.310 nan 0.000 0.529 26 c N 3.565 122.174 118.600 0.016 0.000 2.629 26 c HA 0.347 4.936 4.570 0.033 0.000 0.410 26 c C 1.733 175.826 174.090 0.004 0.000 1.339 26 c CA -0.617 55.723 56.329 0.019 0.000 1.810 26 c CB 0.196 42.748 42.510 0.070 0.000 2.549 26 c HN 0.456 nan 8.230 nan 0.000 0.589 27 K N 1.827 122.221 120.400 -0.009 0.000 2.137 27 K HA -0.008 4.331 4.320 0.033 0.000 0.202 27 K C 0.894 177.476 176.600 -0.029 0.000 1.052 27 K CA 1.060 57.340 56.287 -0.011 0.000 0.961 27 K CB -0.068 32.425 32.500 -0.012 0.000 0.741 27 K HN 0.905 nan 8.250 nan 0.000 0.452 28 Q N -1.276 118.486 119.800 -0.063 0.000 2.458 28 Q HA 0.580 4.940 4.340 0.033 0.000 0.282 28 Q C -1.290 174.605 176.000 -0.175 0.000 1.106 28 Q CA -0.947 54.774 55.803 -0.136 0.000 0.814 28 Q CB 1.877 30.533 28.738 -0.136 0.000 1.425 28 Q HN -0.079 nan 8.270 nan 0.000 0.437 29 F N 0.405 119.981 119.950 -0.623 0.000 2.561 29 F HA 0.497 5.050 4.527 0.043 0.000 0.313 29 F C -1.372 173.994 175.800 -0.724 0.000 1.126 29 F CA -0.284 57.294 58.000 -0.702 0.000 0.918 29 F CB 2.631 41.105 39.000 -0.876 0.000 1.199 29 F HN 0.624 nan 8.300 nan 0.000 0.444 30 T N 5.536 119.424 114.554 -1.111 0.000 2.770 30 T HA 0.541 4.910 4.350 0.033 0.000 0.283 30 T C -0.941 173.246 174.700 -0.855 0.000 0.988 30 T CA -0.513 61.129 62.100 -0.762 0.000 0.957 30 T CB 1.357 69.910 68.868 -0.526 0.000 0.930 30 T HN 0.319 nan 8.240 nan 0.000 0.443 31 V N 5.080 124.628 119.914 -0.611 0.000 2.394 31 V HA 0.373 4.513 4.120 0.033 0.000 0.282 31 V C -0.015 175.788 176.094 -0.484 0.000 1.031 31 V CA -1.007 60.879 62.300 -0.691 0.000 0.881 31 V CB 1.158 32.248 31.823 -1.221 0.000 0.982 31 V HN 0.775 nan 8.190 nan 0.000 0.451 32 N N 4.646 123.099 118.700 -0.411 0.000 2.501 32 N HA 0.397 5.156 4.740 0.033 0.000 0.245 32 N C -0.884 174.488 175.510 -0.230 0.000 0.974 32 N CA -0.440 52.449 53.050 -0.268 0.000 0.941 32 N CB 2.206 40.561 38.487 -0.220 0.000 1.122 32 N HN 0.466 nan 8.380 nan 0.000 0.507 33 L N 1.533 122.661 121.223 -0.158 0.000 2.307 33 L HA 0.461 4.821 4.340 0.033 0.000 0.282 33 L C -0.022 176.846 176.870 -0.003 0.000 1.051 33 L CA 0.044 54.832 54.840 -0.087 0.000 0.804 33 L CB 1.322 43.386 42.059 0.008 0.000 1.197 33 L HN 0.297 nan 8.230 nan 0.000 0.431 34 S N 2.508 118.224 115.700 0.027 0.000 2.600 34 S HA 0.509 4.999 4.470 0.033 0.000 0.300 34 S C -1.374 173.336 174.600 0.184 0.000 1.087 34 S CA -0.413 57.839 58.200 0.087 0.000 0.965 34 S CB 1.186 64.415 63.200 0.048 0.000 1.089 34 S HN 0.638 nan 8.310 nan 0.000 0.496 35 H N 2.952 122.086 119.070 0.107 0.000 2.675 35 H HA 0.401 4.977 4.556 0.033 0.000 0.258 35 H C -2.843 172.543 175.328 0.096 0.000 1.271 35 H CA -2.121 54.019 56.048 0.154 0.000 1.462 35 H CB 0.655 30.504 29.762 0.145 0.000 1.467 35 H HN 0.303 nan 8.280 nan 0.000 0.501 36 P HA 0.393 nan 4.420 nan 0.000 0.272 36 P C 0.382 177.856 177.300 0.290 0.000 1.223 36 P CA 0.535 63.764 63.100 0.215 0.000 0.784 36 P CB 1.584 33.359 31.700 0.126 0.000 0.923 37 G N 1.749 110.643 108.800 0.157 0.000 2.343 37 G HA2 -0.108 3.871 3.960 0.033 0.000 0.562 37 G HA3 -0.108 3.871 3.960 0.033 0.000 0.562 37 G C -0.263 174.653 174.900 0.027 0.000 1.269 37 G CA -0.280 44.896 45.100 0.127 0.000 1.011 37 G HN 0.503 nan 8.290 nan 0.000 0.498 38 N N -1.075 117.625 118.700 0.000 0.000 2.168 38 N HA 0.259 5.019 4.740 0.033 0.000 0.216 38 N C 0.286 175.760 175.510 -0.060 0.000 1.259 38 N CA -0.303 52.730 53.050 -0.029 0.000 0.902 38 N CB 1.050 39.535 38.487 -0.003 0.000 1.079 38 N HN 0.358 nan 8.380 nan 0.000 0.507 39 L N 2.928 124.106 121.223 -0.074 0.000 2.312 39 L HA 0.457 4.817 4.340 0.033 0.000 0.281 39 L C -2.020 174.751 176.870 -0.165 0.000 1.070 39 L CA -1.863 52.930 54.840 -0.078 0.000 0.805 39 L CB 0.820 42.862 42.059 -0.027 0.000 1.174 39 L HN -0.120 nan 8.230 nan 0.000 0.434 40 P HA 0.030 nan 4.420 nan 0.000 0.275 40 P C -0.074 177.170 177.300 -0.092 0.000 1.266 40 P CA -0.502 62.539 63.100 -0.099 0.000 0.793 40 P CB 1.011 32.691 31.700 -0.034 0.000 1.074 41 K N 0.879 121.253 120.400 -0.045 0.000 2.097 41 K HA -0.146 4.194 4.320 0.033 0.000 0.205 41 K C 1.693 178.366 176.600 0.123 0.000 1.050 41 K CA 1.555 57.847 56.287 0.008 0.000 0.938 41 K CB -0.338 32.203 32.500 0.069 0.000 0.718 41 K HN 0.433 nan 8.250 nan 0.000 0.442 42 N N 0.123 118.920 118.700 0.161 0.000 2.459 42 N HA -0.105 4.655 4.740 0.033 0.000 0.181 42 N C 1.421 177.159 175.510 0.379 0.000 1.046 42 N CA 0.980 54.204 53.050 0.290 0.000 0.904 42 N CB 0.097 38.684 38.487 0.167 0.000 0.964 42 N HN 0.065 nan 8.380 nan 0.000 0.444 43 V N -0.455 119.569 119.914 0.184 0.000 2.908 43 V HA 0.232 4.372 4.120 0.033 0.000 0.240 43 V C 0.835 176.887 176.094 -0.070 0.000 1.117 43 V CA 0.638 63.028 62.300 0.149 0.000 1.133 43 V CB 0.025 31.895 31.823 0.078 0.000 0.857 43 V HN 0.218 nan 8.190 nan 0.000 0.478 44 M N 0.929 120.343 119.600 -0.310 0.000 3.320 44 M HA 0.513 5.013 4.480 0.033 0.000 0.414 44 M C 0.261 176.168 176.300 -0.656 0.000 1.553 44 M CA -0.565 54.465 55.300 -0.450 0.000 0.742 44 M CB 0.214 32.748 32.600 -0.110 0.000 1.434 44 M HN 0.142 nan 8.290 nan 0.000 0.505 45 G N 0.653 108.833 108.800 -1.035 0.000 2.442 45 G HA2 0.410 4.389 3.960 0.033 0.000 0.249 45 G HA3 0.410 4.389 3.960 0.033 0.000 0.249 45 G C -0.802 173.872 174.900 -0.376 0.000 1.263 45 G CA -0.081 44.749 45.100 -0.449 0.000 0.846 45 G HN 0.587 nan 8.290 nan 0.000 0.555 46 H N 0.695 119.863 119.070 0.162 0.000 2.637 46 H HA 0.400 4.976 4.556 0.033 0.000 0.363 46 H C -0.122 175.389 175.328 0.304 0.000 1.131 46 H CA -0.827 55.356 56.048 0.224 0.000 1.183 46 H CB 2.323 32.192 29.762 0.178 0.000 1.637 46 H HN 0.695 nan 8.280 nan 0.000 0.531 47 N N 0.329 119.322 118.700 0.489 0.000 2.629 47 N HA 0.238 4.997 4.740 0.033 0.000 0.279 47 N C -1.547 174.288 175.510 0.541 0.000 1.344 47 N CA -0.991 52.326 53.050 0.445 0.000 0.789 47 N CB 1.699 40.410 38.487 0.372 0.000 1.508 47 N HN 0.625 nan 8.380 nan 0.000 0.516 48 W N 0.861 122.308 121.300 0.245 0.000 2.475 48 W HA 0.689 5.364 4.660 0.026 0.000 0.320 48 W C -1.869 174.694 176.519 0.073 0.000 1.022 48 W CA -0.545 56.908 57.345 0.180 0.000 1.240 48 W CB 1.081 30.543 29.460 0.003 0.000 1.328 48 W HN 0.346 nan 8.180 nan 0.000 0.439 49 V N 7.537 127.113 119.914 -0.563 0.000 2.604 49 V HA 0.497 4.637 4.120 0.033 0.000 0.305 49 V C -0.969 174.318 176.094 -1.345 0.000 1.043 49 V CA -1.056 60.789 62.300 -0.759 0.000 0.888 49 V CB 1.525 32.951 31.823 -0.663 0.000 0.995 49 V HN 0.421 nan 8.190 nan 0.000 0.429 50 L N 4.726 125.407 121.223 -0.904 0.000 2.341 50 L HA 0.914 5.273 4.340 0.033 0.000 0.278 50 L C -0.013 176.707 176.870 -0.251 0.000 1.005 50 L CA 0.548 54.984 54.840 -0.673 0.000 0.818 50 L CB 1.832 43.532 42.059 -0.598 0.000 1.259 50 L HN 0.938 nan 8.230 nan 0.000 0.418 51 S N 1.049 116.772 115.700 0.040 0.000 2.656 51 S HA 0.647 5.137 4.470 0.033 0.000 0.273 51 S C -0.374 174.427 174.600 0.335 0.000 1.168 51 S CA -0.188 58.135 58.200 0.205 0.000 0.817 51 S CB 0.917 64.274 63.200 0.262 0.000 1.146 51 S HN 0.920 nan 8.310 nan 0.000 0.475 52 T N -0.743 113.968 114.554 0.263 0.000 2.906 52 T HA 0.443 4.813 4.350 0.033 0.000 0.320 52 T C 1.683 176.394 174.700 0.019 0.000 1.088 52 T CA -0.061 62.058 62.100 0.033 0.000 1.120 52 T CB 0.176 69.007 68.868 -0.061 0.000 1.000 52 T HN 1.456 nan 8.240 nan 0.000 0.550 53 A N 2.640 125.421 122.820 -0.066 0.000 1.940 53 A HA 0.099 4.438 4.320 0.033 0.000 0.219 53 A C 2.694 180.233 177.584 -0.076 0.000 1.176 53 A CA 1.917 53.920 52.037 -0.057 0.000 0.631 53 A CB -1.492 17.459 19.000 -0.080 0.000 0.814 53 A HN 1.361 nan 8.150 nan 0.000 0.446 54 A N -0.879 121.897 122.820 -0.074 0.000 2.019 54 A HA -0.122 4.218 4.320 0.033 0.000 0.219 54 A C 1.643 179.191 177.584 -0.059 0.000 1.164 54 A CA 1.813 53.810 52.037 -0.067 0.000 0.644 54 A CB -0.306 18.658 19.000 -0.059 0.000 0.805 54 A HN 0.435 nan 8.150 nan 0.000 0.449 55 D N -1.521 118.856 120.400 -0.038 0.000 2.367 55 D HA 0.043 4.702 4.640 0.033 0.000 0.207 55 D C 1.732 177.996 176.300 -0.060 0.000 1.034 55 D CA 0.425 54.412 54.000 -0.022 0.000 0.861 55 D CB -0.088 40.730 40.800 0.030 0.000 0.943 55 D HN 0.521 nan 8.370 nan 0.000 0.515 56 M N 0.405 119.930 119.600 -0.124 0.000 2.089 56 M HA -0.319 4.181 4.480 0.033 0.000 0.257 56 M C 1.988 178.018 176.300 -0.451 0.000 1.071 56 M CA 1.711 56.763 55.300 -0.414 0.000 1.096 56 M CB 0.160 32.421 32.600 -0.564 0.000 1.330 56 M HN -0.184 nan 8.290 nan 0.000 0.403 57 Q N 0.152 119.785 119.800 -0.280 0.000 2.119 57 Q HA -0.035 4.324 4.340 0.033 0.000 0.201 57 Q C 1.922 177.831 176.000 -0.152 0.000 0.972 57 Q CA 2.141 57.810 55.803 -0.224 0.000 0.847 57 Q CB -0.942 27.702 28.738 -0.157 0.000 0.903 57 Q HN 0.700 nan 8.270 nan 0.000 0.433 58 G N -0.789 107.947 108.800 -0.106 0.000 2.418 58 G HA2 -0.194 3.786 3.960 0.033 0.000 0.217 58 G HA3 -0.194 3.786 3.960 0.033 0.000 0.217 58 G C 1.443 176.319 174.900 -0.040 0.000 1.158 58 G CA 0.993 46.057 45.100 -0.060 0.000 0.771 58 G HN 0.310 nan 8.290 nan 0.000 0.545 59 V N 0.293 120.188 119.914 -0.031 0.000 2.358 59 V HA -0.139 4.000 4.120 0.033 0.000 0.246 59 V C 2.990 179.111 176.094 0.046 0.000 1.047 59 V CA 1.372 63.702 62.300 0.049 0.000 1.035 59 V CB -0.200 31.738 31.823 0.192 0.000 0.658 59 V HN 0.243 nan 8.190 nan 0.000 0.452 60 V N -0.160 119.717 119.914 -0.062 0.000 2.307 60 V HA -0.238 3.901 4.120 0.033 0.000 0.245 60 V C 2.577 178.651 176.094 -0.034 0.000 1.045 60 V CA 2.597 64.868 62.300 -0.049 0.000 1.024 60 V CB -0.819 30.891 31.823 -0.189 0.000 0.651 60 V HN 0.619 nan 8.190 nan 0.000 0.449 61 T N -0.326 114.193 114.554 -0.057 0.000 2.674 61 T HA -0.193 4.177 4.350 0.033 0.000 0.265 61 T C 1.654 176.345 174.700 -0.015 0.000 1.039 61 T CA 1.722 63.798 62.100 -0.041 0.000 1.150 61 T CB -0.402 68.437 68.868 -0.049 0.000 0.864 61 T HN 0.441 nan 8.240 nan 0.000 0.427 62 D N 0.837 121.232 120.400 -0.008 0.000 2.144 62 D HA -0.022 4.638 4.640 0.033 0.000 0.199 62 D C 2.323 178.638 176.300 0.024 0.000 0.984 62 D CA 1.158 55.160 54.000 0.004 0.000 0.834 62 D CB -0.730 40.071 40.800 0.002 0.000 0.955 62 D HN 0.489 nan 8.370 nan 0.000 0.465 63 G N 0.786 109.615 108.800 0.048 0.000 2.394 63 G HA2 -0.238 3.742 3.960 0.033 0.000 0.214 63 G HA3 -0.238 3.742 3.960 0.033 0.000 0.214 63 G C 1.568 176.566 174.900 0.164 0.000 1.176 63 G CA 0.689 45.846 45.100 0.094 0.000 0.786 63 G HN 0.215 nan 8.290 nan 0.000 0.533 64 M N 1.086 120.750 119.600 0.107 0.000 2.082 64 M HA -0.088 4.412 4.480 0.033 0.000 0.258 64 M C 2.724 179.109 176.300 0.142 0.000 1.069 64 M CA 2.071 57.432 55.300 0.101 0.000 1.102 64 M CB -0.176 32.398 32.600 -0.045 0.000 1.336 64 M HN 0.264 nan 8.290 nan 0.000 0.404 65 A N -0.666 122.188 122.820 0.057 0.000 2.024 65 A HA -0.144 4.196 4.320 0.033 0.000 0.220 65 A C 2.056 179.648 177.584 0.013 0.000 1.164 65 A CA 2.177 54.230 52.037 0.026 0.000 0.643 65 A CB -0.801 18.202 19.000 0.005 0.000 0.806 65 A HN 0.654 nan 8.150 nan 0.000 0.451 66 S N -1.366 114.340 115.700 0.010 0.000 2.496 66 S HA 0.400 4.890 4.470 0.033 0.000 0.224 66 S C 1.047 175.553 174.600 -0.158 0.000 0.996 66 S CA 0.733 58.900 58.200 -0.055 0.000 0.927 66 S CB -0.354 62.818 63.200 -0.047 0.000 0.774 66 S HN 1.704 nan 8.310 nan 0.000 0.524 67 G N 0.901 109.549 108.800 -0.254 0.000 2.707 67 G HA2 -0.141 3.838 3.960 0.033 0.000 0.686 67 G HA3 -0.141 3.838 3.960 0.033 0.000 0.686 67 G C 0.074 174.327 174.900 -1.079 0.000 1.315 67 G CA -0.281 44.533 45.100 -0.476 0.000 0.832 67 G HN 0.264 nan 8.290 nan 0.000 0.573 68 L N -0.164 120.523 121.223 -0.893 0.000 2.083 68 L HA 0.092 4.451 4.340 0.033 0.000 0.209 68 L C 2.161 178.824 176.870 -0.345 0.000 1.083 68 L CA 3.007 57.446 54.840 -0.668 0.000 0.752 68 L CB -0.418 41.547 42.059 -0.156 0.000 0.899 68 L HN 0.591 nan 8.230 nan 0.000 0.433 69 D N -0.492 119.760 120.400 -0.247 0.000 2.378 69 D HA -0.075 4.584 4.640 0.033 0.000 0.222 69 D C 1.296 177.525 176.300 -0.118 0.000 0.980 69 D CA 0.718 54.639 54.000 -0.132 0.000 0.907 69 D CB 0.053 40.799 40.800 -0.090 0.000 0.899 69 D HN 0.290 nan 8.370 nan 0.000 0.527 70 K N 0.235 120.527 120.400 -0.181 0.000 2.414 70 K HA 0.078 4.418 4.320 0.033 0.000 0.204 70 K C -0.278 176.264 176.600 -0.095 0.000 1.026 70 K CA -0.191 56.026 56.287 -0.115 0.000 1.108 70 K CB 0.921 33.354 32.500 -0.112 0.000 0.855 70 K HN -0.170 nan 8.250 nan 0.000 0.517 71 D N 0.543 120.868 120.400 -0.126 0.000 2.837 71 D HA -0.210 4.449 4.640 0.033 0.000 0.230 71 D C -0.907 175.451 176.300 0.096 0.000 1.152 71 D CA 0.629 54.639 54.000 0.016 0.000 0.736 71 D CB -1.742 39.130 40.800 0.121 0.000 1.084 71 D HN 0.288 nan 8.370 nan 0.000 0.429 72 Y N -2.744 117.559 120.300 0.005 0.000 3.168 72 Y HA -0.276 4.293 4.550 0.032 0.000 0.207 72 Y C 0.419 176.315 175.900 -0.008 0.000 1.280 72 Y CA 0.554 58.637 58.100 -0.027 0.000 1.235 72 Y CB -1.484 36.942 38.460 -0.057 0.000 1.370 72 Y HN 0.319 nan 8.280 nan 0.000 0.537 73 L N 0.026 121.277 121.223 0.047 0.000 2.401 73 L HA 0.392 4.751 4.340 0.033 0.000 0.266 73 L C 0.195 177.055 176.870 -0.016 0.000 0.991 73 L CA -1.204 53.640 54.840 0.007 0.000 0.818 73 L CB 2.190 44.198 42.059 -0.086 0.000 1.321 73 L HN 0.050 nan 8.230 nan 0.000 0.413 74 K N 3.445 123.840 120.400 -0.008 0.000 2.412 74 K HA 0.236 4.575 4.320 0.033 0.000 0.281 74 K C -2.304 174.283 176.600 -0.022 0.000 1.027 74 K CA -1.253 55.026 56.287 -0.013 0.000 0.989 74 K CB 0.801 33.298 32.500 -0.004 0.000 0.935 74 K HN 0.170 nan 8.250 nan 0.000 0.475 75 P HA -0.047 nan 4.420 nan 0.000 0.266 75 P C -1.170 176.127 177.300 -0.006 0.000 1.195 75 P CA 0.370 63.463 63.100 -0.012 0.000 0.768 75 P CB 0.375 32.069 31.700 -0.010 0.000 0.838 76 D N -0.412 119.989 120.400 0.001 0.000 2.723 76 D HA -0.181 4.479 4.640 0.033 0.000 0.236 76 D C -0.272 176.032 176.300 0.006 0.000 1.138 76 D CA 0.993 54.998 54.000 0.008 0.000 0.676 76 D CB -1.136 39.670 40.800 0.010 0.000 1.069 76 D HN 0.442 nan 8.370 nan 0.000 0.430 77 D N 0.643 121.042 120.400 -0.002 0.000 2.393 77 D HA 0.126 4.785 4.640 0.033 0.000 0.232 77 D C 1.199 177.505 176.300 0.010 0.000 1.192 77 D CA -0.028 53.972 54.000 0.001 0.000 0.882 77 D CB 0.606 41.401 40.800 -0.008 0.000 1.038 77 D HN 0.106 nan 8.370 nan 0.000 0.499 78 S N 3.312 119.022 115.700 0.017 0.000 2.607 78 S HA 0.003 4.493 4.470 0.033 0.000 0.224 78 S C 1.418 176.037 174.600 0.030 0.000 0.969 78 S CA 0.027 58.242 58.200 0.025 0.000 0.927 78 S CB 0.068 63.283 63.200 0.024 0.000 0.772 78 S HN 0.426 nan 8.310 nan 0.000 0.533 79 R N 0.555 121.073 120.500 0.031 0.000 2.200 79 R HA 0.203 4.562 4.340 0.033 0.000 0.208 79 R C -0.123 176.208 176.300 0.051 0.000 1.033 79 R CA 0.238 56.365 56.100 0.045 0.000 1.000 79 R CB -0.143 30.186 30.300 0.048 0.000 0.906 79 R HN 0.295 nan 8.270 nan 0.000 0.462 80 V N 2.264 122.197 119.914 0.031 0.000 2.415 80 V HA -0.002 4.137 4.120 0.033 0.000 0.267 80 V C 1.485 177.582 176.094 0.005 0.000 1.042 80 V CA 0.341 62.646 62.300 0.008 0.000 1.000 80 V CB 0.771 32.574 31.823 -0.034 0.000 1.015 80 V HN 0.204 nan 8.190 nan 0.000 0.478 81 I N 3.716 124.261 120.570 -0.041 0.000 2.333 81 I HA 0.159 4.349 4.170 0.033 0.000 0.246 81 I C 1.126 177.169 176.117 -0.124 0.000 1.106 81 I CA 1.384 62.626 61.300 -0.096 0.000 1.411 81 I CB 0.110 37.999 38.000 -0.185 0.000 1.082 81 I HN 0.735 nan 8.210 nan 0.000 0.420 82 A N -0.577 122.166 122.820 -0.128 0.000 2.601 82 A HA 0.696 5.035 4.320 0.033 0.000 0.291 82 A C -1.383 176.308 177.584 0.178 0.000 1.075 82 A CA -0.437 51.605 52.037 0.007 0.000 0.671 82 A CB 0.996 19.889 19.000 -0.178 0.000 1.277 82 A HN 0.478 nan 8.150 nan 0.000 0.417 83 H N -1.767 117.394 119.070 0.151 0.000 3.024 83 H HA 0.736 5.311 4.556 0.031 0.000 0.324 83 H C -0.347 175.124 175.328 0.238 0.000 1.347 83 H CA -0.149 56.020 56.048 0.201 0.000 1.182 83 H CB 0.827 30.630 29.762 0.067 0.000 1.889 83 H HN 1.000 nan 8.280 nan 0.000 0.528 84 T N -0.891 113.786 114.554 0.205 0.000 2.884 84 T HA 0.436 4.806 4.350 0.033 0.000 0.277 84 T C 0.146 174.935 174.700 0.148 0.000 0.976 84 T CA -1.181 60.974 62.100 0.091 0.000 0.956 84 T CB 1.089 70.064 68.868 0.180 0.000 1.113 84 T HN 0.675 nan 8.240 nan 0.000 0.554 85 K N -0.258 120.211 120.400 0.116 0.000 2.156 85 K HA 0.357 4.696 4.320 0.033 0.000 0.242 85 K C -0.324 176.419 176.600 0.239 0.000 1.033 85 K CA -0.719 55.678 56.287 0.184 0.000 0.878 85 K CB 0.129 32.703 32.500 0.123 0.000 1.057 85 K HN 0.429 nan 8.250 nan 0.000 0.505 86 L N 2.532 123.898 121.223 0.238 0.000 2.276 86 L HA 0.364 4.723 4.340 0.033 0.000 0.286 86 L C -0.499 176.498 176.870 0.212 0.000 1.061 86 L CA 0.044 55.044 54.840 0.266 0.000 0.807 86 L CB 0.372 42.611 42.059 0.300 0.000 1.177 86 L HN 0.500 nan 8.230 nan 0.000 0.429 87 I N 1.421 122.126 120.570 0.226 0.000 2.892 87 I HA 0.945 5.134 4.170 0.033 0.000 0.306 87 I C 0.082 176.308 176.117 0.180 0.000 1.078 87 I CA -0.743 60.666 61.300 0.181 0.000 1.032 87 I CB 2.007 40.121 38.000 0.191 0.000 1.229 87 I HN 0.616 nan 8.210 nan 0.000 0.435 88 G N 1.384 110.203 108.800 0.032 0.000 2.667 88 G HA2 0.498 4.478 3.960 0.033 0.000 0.310 88 G HA3 0.498 4.478 3.960 0.033 0.000 0.310 88 G C -0.512 174.099 174.900 -0.482 0.000 1.259 88 G CA -0.556 44.420 45.100 -0.207 0.000 1.019 88 G HN 0.946 nan 8.290 nan 0.000 0.496 89 S N -1.263 113.915 115.700 -0.871 0.000 2.552 89 S HA 0.400 4.889 4.470 0.033 0.000 0.289 89 S C 1.486 175.959 174.600 -0.212 0.000 1.304 89 S CA 0.935 58.747 58.200 -0.647 0.000 1.063 89 S CB 0.648 63.596 63.200 -0.419 0.000 0.848 89 S HN 2.554 nan 8.310 nan 0.000 0.499 90 G N 2.323 111.079 108.800 -0.074 0.000 2.225 90 G HA2 -0.226 3.753 3.960 0.033 0.000 0.254 90 G HA3 -0.226 3.753 3.960 0.033 0.000 0.254 90 G C -0.134 174.766 174.900 -0.001 0.000 0.988 90 G CA 0.354 45.441 45.100 -0.022 0.000 0.625 90 G HN 0.847 nan 8.290 nan 0.000 0.527 91 E N 0.498 120.701 120.200 0.005 0.000 2.280 91 E HA 0.610 4.979 4.350 0.033 0.000 0.264 91 E C 0.186 176.826 176.600 0.065 0.000 1.064 91 E CA -0.386 56.033 56.400 0.032 0.000 0.900 91 E CB 0.856 30.577 29.700 0.034 0.000 1.123 91 E HN 0.586 nan 8.360 nan 0.000 0.418 92 K N 0.512 120.941 120.400 0.048 0.000 2.502 92 K HA 0.639 4.979 4.320 0.033 0.000 0.257 92 K C -1.628 174.989 176.600 0.029 0.000 0.938 92 K CA -0.916 55.395 56.287 0.041 0.000 0.819 92 K CB 2.192 34.700 32.500 0.012 0.000 1.333 92 K HN 0.356 nan 8.250 nan 0.000 0.434 93 D N 0.106 120.519 120.400 0.021 0.000 2.736 93 D HA 0.410 5.069 4.640 0.033 0.000 0.223 93 D C -1.509 174.769 176.300 -0.037 0.000 1.231 93 D CA -0.264 53.738 54.000 0.004 0.000 0.818 93 D CB 2.598 43.421 40.800 0.038 0.000 1.587 93 D HN 0.545 nan 8.370 nan 0.000 0.463 94 S N 0.548 116.211 115.700 -0.062 0.000 2.566 94 S HA 0.738 5.228 4.470 0.033 0.000 0.298 94 S C -1.361 173.184 174.600 -0.092 0.000 1.083 94 S CA -0.742 57.390 58.200 -0.113 0.000 0.978 94 S CB 1.910 65.029 63.200 -0.134 0.000 1.073 94 S HN 0.394 nan 8.310 nan 0.000 0.491 95 V N 2.211 122.059 119.914 -0.110 0.000 2.656 95 V HA 0.732 4.871 4.120 0.033 0.000 0.307 95 V C -0.984 175.084 176.094 -0.044 0.000 1.051 95 V CA -0.072 62.209 62.300 -0.032 0.000 0.893 95 V CB 2.102 33.965 31.823 0.066 0.000 0.999 95 V HN 0.923 nan 8.190 nan 0.000 0.426 96 T N 7.793 122.334 114.554 -0.021 0.000 2.824 96 T HA 0.731 5.100 4.350 0.033 0.000 0.282 96 T C -0.849 173.877 174.700 0.043 0.000 0.993 96 T CA -0.100 61.937 62.100 -0.104 0.000 0.967 96 T CB 0.945 69.730 68.868 -0.137 0.000 0.960 96 T HN 0.673 nan 8.240 nan 0.000 0.441 97 F N -0.507 119.457 119.950 0.023 0.000 2.620 97 F HA 0.747 5.287 4.527 0.022 0.000 0.320 97 F C -0.647 175.185 175.800 0.053 0.000 1.069 97 F CA -1.500 56.529 58.000 0.048 0.000 0.953 97 F CB 0.796 39.848 39.000 0.087 0.000 1.322 97 F HN 0.171 nan 8.300 nan 0.000 0.479 98 D N 1.390 121.958 120.400 0.281 0.000 2.343 98 D HA 0.198 4.858 4.640 0.033 0.000 0.255 98 D C 1.084 177.528 176.300 0.240 0.000 1.187 98 D CA 0.030 54.125 54.000 0.159 0.000 0.875 98 D CB 1.979 42.856 40.800 0.130 0.000 1.136 98 D HN 0.483 nan 8.370 nan 0.000 0.469 99 V N 2.547 122.526 119.914 0.107 0.000 2.913 99 V HA -0.192 3.948 4.120 0.033 0.000 0.260 99 V C 2.264 178.423 176.094 0.109 0.000 1.098 99 V CA 1.803 64.176 62.300 0.122 0.000 1.121 99 V CB -0.428 31.409 31.823 0.024 0.000 0.714 99 V HN 0.624 nan 8.190 nan 0.000 0.487 100 S N -0.173 115.581 115.700 0.090 0.000 2.507 100 S HA -0.160 4.329 4.470 0.033 0.000 0.235 100 S C 1.725 176.374 174.600 0.081 0.000 0.988 100 S CA 0.922 59.166 58.200 0.073 0.000 0.944 100 S CB -0.435 62.800 63.200 0.058 0.000 0.762 100 S HN 0.642 nan 8.310 nan 0.000 0.526 101 K N 0.340 120.801 120.400 0.102 0.000 2.439 101 K HA 0.221 4.560 4.320 0.033 0.000 0.197 101 K C 0.181 176.801 176.600 0.033 0.000 1.041 101 K CA 0.344 56.674 56.287 0.071 0.000 0.970 101 K CB -0.163 32.377 32.500 0.067 0.000 0.773 101 K HN 0.439 nan 8.250 nan 0.000 0.479 102 L N 1.283 122.521 121.223 0.025 0.000 2.325 102 L HA 0.288 4.647 4.340 0.033 0.000 0.279 102 L C -0.350 176.596 176.870 0.126 0.000 1.054 102 L CA -0.883 53.940 54.840 -0.028 0.000 0.804 102 L CB 1.249 43.240 42.059 -0.113 0.000 1.200 102 L HN -0.201 nan 8.230 nan 0.000 0.436 103 K N 0.963 121.537 120.400 0.290 0.000 2.259 103 K HA 0.251 4.590 4.320 0.033 0.000 0.252 103 K C -0.774 175.940 176.600 0.191 0.000 0.936 103 K CA -0.817 55.598 56.287 0.212 0.000 0.810 103 K CB 1.331 33.941 32.500 0.184 0.000 1.143 103 K HN 0.470 nan 8.250 nan 0.000 0.427 104 E N 0.598 120.865 120.200 0.111 0.000 3.298 104 E HA 0.123 4.492 4.350 0.033 0.000 0.224 104 E C 0.040 176.670 176.600 0.049 0.000 1.033 104 E CA 0.399 56.842 56.400 0.071 0.000 0.929 104 E CB -0.790 28.941 29.700 0.052 0.000 0.920 104 E HN 0.602 nan 8.360 nan 0.000 0.564 105 G N 2.619 111.433 108.800 0.023 0.000 2.667 105 G HA2 0.281 4.260 3.960 0.033 0.000 0.244 105 G HA3 0.281 4.260 3.960 0.033 0.000 0.244 105 G C -1.010 173.873 174.900 -0.028 0.000 3.242 105 G CA -0.617 44.500 45.100 0.028 0.000 0.634 105 G HN 0.497 nan 8.290 nan 0.000 0.410 106 E N 0.546 120.686 120.200 -0.100 0.000 5.642 106 E HA -0.105 4.265 4.350 0.033 0.000 0.186 106 E C 0.358 176.834 176.600 -0.207 0.000 1.588 106 E CA 1.259 57.498 56.400 -0.269 0.000 1.263 106 E CB -0.411 29.109 29.700 -0.299 0.000 1.005 106 E HN 1.311 nan 8.360 nan 0.000 0.322 107 Q N 0.287 119.995 119.800 -0.153 0.000 2.440 107 Q HA -0.198 4.161 4.340 0.033 0.000 0.325 107 Q C -1.720 173.999 176.000 -0.469 0.000 1.454 107 Q CA 1.281 56.948 55.803 -0.227 0.000 0.828 107 Q CB -1.184 27.462 28.738 -0.154 0.000 1.104 107 Q HN 0.504 nan 8.270 nan 0.000 0.358 108 Y N 0.506 120.835 120.300 0.047 0.000 2.496 108 Y HA 0.778 5.337 4.550 0.015 0.000 0.331 108 Y C 0.718 176.663 175.900 0.075 0.000 1.140 108 Y CA -1.099 57.037 58.100 0.060 0.000 1.166 108 Y CB 1.220 39.718 38.460 0.063 0.000 1.249 108 Y HN 0.242 nan 8.280 nan 0.000 0.479 109 M N 3.108 122.862 119.600 0.256 0.000 2.395 109 M HA 0.354 4.854 4.480 0.033 0.000 0.307 109 M C -1.160 175.274 176.300 0.223 0.000 1.091 109 M CA -0.939 54.475 55.300 0.189 0.000 0.919 109 M CB 1.476 34.178 32.600 0.169 0.000 1.662 109 M HN 0.646 nan 8.290 nan 0.000 0.440 110 F N 2.001 121.984 119.950 0.054 0.000 2.470 110 F HA 0.969 5.513 4.527 0.029 0.000 0.329 110 F C -0.997 174.788 175.800 -0.025 0.000 1.072 110 F CA -1.094 56.667 58.000 -0.397 0.000 0.989 110 F CB 1.089 39.691 39.000 -0.662 0.000 1.193 110 F HN 0.518 nan 8.300 nan 0.000 0.481 111 F N -0.887 119.053 119.950 -0.016 0.000 2.807 111 F HA 0.462 5.007 4.527 0.030 0.000 0.316 111 F C -1.924 173.977 175.800 0.169 0.000 1.162 111 F CA -1.373 56.672 58.000 0.074 0.000 0.910 111 F CB 0.855 39.818 39.000 -0.062 0.000 1.314 111 F HN 0.538 nan 8.300 nan 0.000 0.454 112 D N 0.466 121.054 120.400 0.313 0.000 2.193 112 D HA 0.345 5.004 4.640 0.033 0.000 0.244 112 D C 0.502 176.986 176.300 0.307 0.000 1.064 112 D CA -0.073 54.099 54.000 0.286 0.000 0.845 112 D CB 2.141 43.024 40.800 0.139 0.000 1.148 112 D HN 0.783 nan 8.370 nan 0.000 0.464 113 T N 1.105 115.830 114.554 0.286 0.000 3.069 113 T HA 0.155 4.524 4.350 0.033 0.000 0.252 113 T C 0.952 175.668 174.700 0.027 0.000 1.053 113 T CA -0.579 61.645 62.100 0.207 0.000 0.964 113 T CB -0.611 68.395 68.868 0.231 0.000 1.005 113 T HN 0.262 nan 8.240 nan 0.000 0.532 114 F N 3.795 123.650 119.950 -0.159 0.000 2.608 114 F HA 0.273 4.819 4.527 0.032 0.000 0.380 114 F C -2.216 173.193 175.800 -0.652 0.000 1.083 114 F CA -2.115 55.528 58.000 -0.595 0.000 1.266 114 F CB 0.387 39.011 39.000 -0.627 0.000 1.076 114 F HN -0.004 nan 8.300 nan 0.000 0.574 115 P HA 0.082 nan 4.420 nan 0.000 0.260 115 P C 0.454 177.662 177.300 -0.152 0.000 1.172 115 P CA 1.722 64.488 63.100 -0.556 0.000 0.760 115 P CB 0.357 31.681 31.700 -0.627 0.000 0.773 116 G N 2.486 111.266 108.800 -0.034 0.000 2.234 116 G HA2 -0.360 3.620 3.960 0.033 0.000 0.260 116 G HA3 -0.360 3.620 3.960 0.033 0.000 0.260 116 G C 1.120 176.132 174.900 0.187 0.000 0.987 116 G CA 0.327 45.476 45.100 0.081 0.000 0.625 116 G HN 0.686 nan 8.290 nan 0.000 0.532 117 H N 0.974 120.071 119.070 0.045 0.000 2.491 117 H HA -0.014 4.561 4.556 0.032 0.000 0.290 117 H C 2.851 178.137 175.328 -0.071 0.000 1.050 117 H CA 1.249 57.307 56.048 0.017 0.000 1.309 117 H CB 0.144 29.964 29.762 0.097 0.000 1.392 117 H HN 0.667 nan 8.280 nan 0.000 0.554 118 S N 0.658 116.400 115.700 0.069 0.000 2.507 118 S HA -0.037 4.452 4.470 0.033 0.000 0.235 118 S C 2.236 176.802 174.600 -0.057 0.000 0.988 118 S CA 0.486 58.681 58.200 -0.008 0.000 0.944 118 S CB -0.042 63.143 63.200 -0.024 0.000 0.762 118 S HN 0.420 nan 8.310 nan 0.000 0.526 119 A N 1.435 124.229 122.820 -0.043 0.000 2.015 119 A HA 0.235 4.574 4.320 0.033 0.000 0.219 119 A C 2.163 179.705 177.584 -0.071 0.000 1.163 119 A CA 1.181 53.185 52.037 -0.054 0.000 0.646 119 A CB -0.395 18.584 19.000 -0.035 0.000 0.806 119 A HN 0.587 nan 8.150 nan 0.000 0.448 120 L N -2.010 119.153 121.223 -0.099 0.000 2.624 120 L HA 0.157 4.517 4.340 0.033 0.000 0.222 120 L C 0.457 177.224 176.870 -0.173 0.000 1.046 120 L CA 0.111 54.881 54.840 -0.116 0.000 0.872 120 L CB -0.019 41.963 42.059 -0.128 0.000 1.190 120 L HN 0.256 nan 8.230 nan 0.000 0.487 121 E N 3.003 123.014 120.200 -0.316 0.000 1.979 121 E HA 0.113 4.482 4.350 0.033 0.000 0.285 121 E C -0.498 175.890 176.600 -0.353 0.000 1.188 121 E CA -0.052 55.925 56.400 -0.704 0.000 1.214 121 E CB 0.132 29.104 29.700 -1.213 0.000 1.210 121 E HN 0.314 nan 8.360 nan 0.000 0.477 122 K N -0.644 119.709 120.400 -0.079 0.000 2.536 122 K HA 0.812 5.152 4.320 0.033 0.000 0.269 122 K C -0.393 175.997 176.600 -0.351 0.000 0.965 122 K CA -1.191 55.039 56.287 -0.096 0.000 0.860 122 K CB 2.211 34.661 32.500 -0.083 0.000 1.423 122 K HN 0.181 nan 8.250 nan 0.000 0.438 123 G N 0.061 108.334 108.800 -0.878 0.000 2.495 123 G HA2 0.451 4.430 3.960 0.033 0.000 0.294 123 G HA3 0.451 4.430 3.960 0.033 0.000 0.294 123 G C -1.417 173.079 174.900 -0.672 0.000 1.397 123 G CA -0.515 44.061 45.100 -0.874 0.000 0.790 123 G HN 0.805 nan 8.290 nan 0.000 0.486 124 T N -1.652 112.808 114.554 -0.155 0.000 2.867 124 T HA 0.706 5.076 4.350 0.033 0.000 0.282 124 T C -0.406 174.508 174.700 0.357 0.000 1.000 124 T CA -0.598 61.555 62.100 0.088 0.000 1.042 124 T CB 1.649 70.566 68.868 0.081 0.000 0.973 124 T HN 0.918 nan 8.240 nan 0.000 0.465 125 L N 3.238 124.688 121.223 0.378 0.000 2.356 125 L HA 0.732 5.092 4.340 0.033 0.000 0.277 125 L C -0.593 176.448 176.870 0.284 0.000 0.996 125 L CA -0.368 54.695 54.840 0.371 0.000 0.822 125 L CB 1.950 44.264 42.059 0.425 0.000 1.256 125 L HN 1.083 nan 8.230 nan 0.000 0.413 126 T N 2.355 117.020 114.554 0.185 0.000 2.876 126 T HA 0.434 4.804 4.350 0.033 0.000 0.289 126 T C -0.649 174.100 174.700 0.083 0.000 1.014 126 T CA -0.743 61.458 62.100 0.167 0.000 0.986 126 T CB 1.794 70.734 68.868 0.120 0.000 1.021 126 T HN 0.402 nan 8.240 nan 0.000 0.458 127 L N 2.713 123.997 121.223 0.101 0.000 2.418 127 L HA 0.497 4.857 4.340 0.033 0.000 0.274 127 L C 0.071 176.965 176.870 0.040 0.000 1.135 127 L CA 0.840 55.706 54.840 0.043 0.000 0.870 127 L CB -0.726 41.380 42.059 0.077 0.000 1.154 127 L HN 0.716 nan 8.230 nan 0.000 0.462 128 K N 0.000 120.409 120.400 0.014 0.000 2.780 128 K HA 0.000 4.340 4.320 0.033 0.000 0.191 128 K CA 0.000 56.300 56.287 0.021 0.000 0.838 128 K CB 0.000 32.516 32.500 0.027 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543