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 3dku_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFKPHVTVAC VVHAEGKFLV VEETINGKAL WNQPAGHLEA DETLVEAAAR DATA SEQUENCE ELWEETGISA QPQHFIRMHQ WIAPDKTPFL RFLFAIELEQ ICPTQPHDSD DATA SEQUENCE IDCCRWVSAE EILQASNLRS PLVAESIRCY QSGQRYPLEM IGDFNWPFT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.359 176.300 0.098 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 F N 4.359 124.319 119.950 0.017 0.000 2.443 2 F HA 0.616 5.144 4.527 0.002 0.000 0.353 2 F C -0.478 175.338 175.800 0.028 0.000 1.101 2 F CA 0.609 58.619 58.000 0.017 0.000 1.226 2 F CB 0.639 39.646 39.000 0.011 0.000 1.140 2 F HN 0.431 nan 8.300 nan 0.000 0.557 3 K N 7.355 127.116 120.400 -1.064 0.000 2.513 3 K HA 0.397 4.718 4.320 0.002 0.000 0.251 3 K C -2.615 173.463 176.600 -0.870 0.000 0.939 3 K CA -1.775 54.012 56.287 -0.834 0.000 0.793 3 K CB 1.975 34.284 32.500 -0.319 0.000 1.241 3 K HN 0.428 nan 8.250 nan 0.000 0.431 4 P HA 0.197 nan 4.420 nan 0.000 0.281 4 P C -0.904 176.427 177.300 0.052 0.000 1.281 4 P CA -0.487 62.503 63.100 -0.183 0.000 0.811 4 P CB 0.711 32.442 31.700 0.052 0.000 1.154 5 H N -0.926 118.069 119.070 -0.125 0.000 2.620 5 H HA 0.290 4.847 4.556 0.002 0.000 0.313 5 H C -0.419 175.040 175.328 0.218 0.000 1.075 5 H CA -0.889 55.166 56.048 0.012 0.000 1.397 5 H CB 1.119 30.813 29.762 -0.113 0.000 1.446 5 H HN 0.041 nan 8.280 nan 0.000 0.493 6 V N 4.548 124.648 119.914 0.310 0.000 2.364 6 V HA 0.120 4.241 4.120 0.002 0.000 0.272 6 V C 0.543 176.819 176.094 0.303 0.000 1.036 6 V CA -0.493 62.012 62.300 0.342 0.000 0.880 6 V CB 1.059 33.048 31.823 0.277 0.000 0.991 6 V HN 0.848 nan 8.190 nan 0.000 0.460 7 T N 2.341 117.087 114.554 0.321 0.000 2.918 7 T HA 0.850 5.201 4.350 0.002 0.000 0.286 7 T C -0.436 174.430 174.700 0.278 0.000 1.026 7 T CA -0.738 61.459 62.100 0.162 0.000 1.031 7 T CB 1.963 70.818 68.868 -0.022 0.000 1.046 7 T HN 0.646 nan 8.240 nan 0.000 0.479 8 V N -1.624 118.433 119.914 0.238 0.000 2.960 8 V HA 1.043 5.164 4.120 0.002 0.000 0.315 8 V C -0.290 175.965 176.094 0.269 0.000 1.087 8 V CA -1.219 61.288 62.300 0.345 0.000 0.982 8 V CB 0.933 32.982 31.823 0.376 0.000 1.039 8 V HN 1.550 nan 8.190 nan 0.000 0.437 9 A N 1.205 124.222 122.820 0.328 0.000 2.606 9 A HA 0.865 5.186 4.320 0.002 0.000 0.293 9 A C -1.052 176.716 177.584 0.306 0.000 1.082 9 A CA -0.444 51.732 52.037 0.232 0.000 0.685 9 A CB 1.768 20.848 19.000 0.134 0.000 1.284 9 A HN 1.229 nan 8.150 nan 0.000 0.408 10 C N 0.704 120.139 119.300 0.224 0.000 2.441 10 C HA 0.657 5.119 4.460 0.002 0.000 0.318 10 C C -0.135 174.955 174.990 0.168 0.000 1.222 10 C CA -0.585 58.578 59.018 0.243 0.000 1.474 10 C CB 1.088 28.949 27.740 0.202 0.000 2.125 10 C HN 0.653 nan 8.230 nan 0.000 0.479 11 V N 4.116 124.147 119.914 0.195 0.000 2.406 11 V HA 0.418 4.539 4.120 0.002 0.000 0.272 11 V C -0.108 176.109 176.094 0.205 0.000 1.043 11 V CA -0.167 62.223 62.300 0.150 0.000 0.915 11 V CB 1.314 33.203 31.823 0.111 0.000 0.988 11 V HN 0.678 nan 8.190 nan 0.000 0.466 12 V N 5.284 125.305 119.914 0.178 0.000 2.378 12 V HA 0.438 4.559 4.120 0.002 0.000 0.288 12 V C -0.195 176.045 176.094 0.244 0.000 1.016 12 V CA -0.562 61.850 62.300 0.187 0.000 0.840 12 V CB 1.257 33.129 31.823 0.081 0.000 0.994 12 V HN 0.915 nan 8.190 nan 0.000 0.431 13 H N 3.621 122.763 119.070 0.120 0.000 2.572 13 H HA 0.856 5.413 4.556 0.002 0.000 0.359 13 H C -0.806 174.536 175.328 0.024 0.000 1.134 13 H CA -0.336 55.645 56.048 -0.112 0.000 1.187 13 H CB 2.265 31.850 29.762 -0.294 0.000 1.597 13 H HN 0.804 nan 8.280 nan 0.000 0.524 14 A N 3.610 126.009 122.820 -0.703 0.000 2.534 14 A HA 0.233 4.554 4.320 0.002 0.000 0.300 14 A C -0.481 176.717 177.584 -0.643 0.000 1.054 14 A CA -0.405 51.297 52.037 -0.559 0.000 0.858 14 A CB 0.468 19.226 19.000 -0.404 0.000 1.333 14 A HN 0.952 nan 8.150 nan 0.000 0.391 15 E N 1.377 121.271 120.200 -0.509 0.000 2.228 15 E HA -0.214 4.137 4.350 0.002 0.000 0.213 15 E C 1.062 177.481 176.600 -0.301 0.000 1.282 15 E CA 1.403 57.605 56.400 -0.330 0.000 0.707 15 E CB -1.671 27.861 29.700 -0.279 0.000 1.150 15 E HN 2.541 nan 8.360 nan 0.000 0.362 16 G N -0.120 108.477 108.800 -0.337 0.000 2.155 16 G HA2 -0.373 3.589 3.960 0.002 0.000 0.257 16 G HA3 -0.373 3.589 3.960 0.002 0.000 0.257 16 G C 0.137 174.951 174.900 -0.143 0.000 0.983 16 G CA 1.055 46.099 45.100 -0.093 0.000 0.676 16 G HN 0.356 nan 8.290 nan 0.000 0.528 17 K N -1.408 118.787 120.400 -0.341 0.000 2.444 17 K HA 0.795 5.117 4.320 0.002 0.000 0.252 17 K C -1.101 175.345 176.600 -0.256 0.000 0.993 17 K CA -0.902 55.307 56.287 -0.130 0.000 0.847 17 K CB 1.507 34.062 32.500 0.092 0.000 1.340 17 K HN 0.021 nan 8.250 nan 0.000 0.446 18 F N 1.245 121.342 119.950 0.244 0.000 2.540 18 F HA 0.392 4.920 4.527 0.002 0.000 0.317 18 F C -0.635 175.055 175.800 -0.182 0.000 1.104 18 F CA -1.001 57.044 58.000 0.075 0.000 0.913 18 F CB 1.296 40.279 39.000 -0.029 0.000 1.170 18 F HN 0.171 nan 8.300 nan 0.000 0.450 19 L N 3.898 124.918 121.223 -0.339 0.000 2.331 19 L HA 0.681 5.022 4.340 0.002 0.000 0.278 19 L C -0.841 175.858 176.870 -0.285 0.000 1.106 19 L CA -0.148 54.235 54.840 -0.762 0.000 0.824 19 L CB 0.968 42.363 42.059 -1.107 0.000 1.142 19 L HN 0.504 nan 8.230 nan 0.000 0.443 20 V N 6.380 126.177 119.914 -0.195 0.000 2.709 20 V HA 0.716 4.838 4.120 0.002 0.000 0.308 20 V C -0.887 175.329 176.094 0.204 0.000 1.062 20 V CA -0.262 62.068 62.300 0.050 0.000 0.901 20 V CB 2.447 34.325 31.823 0.093 0.000 1.003 20 V HN 0.742 nan 8.190 nan 0.000 0.425 21 V N 3.179 123.186 119.914 0.154 0.000 2.919 21 V HA 0.766 4.887 4.120 0.002 0.000 0.316 21 V C -0.589 175.346 176.094 -0.266 0.000 1.077 21 V CA -0.562 61.733 62.300 -0.008 0.000 0.977 21 V CB 1.910 33.688 31.823 -0.075 0.000 1.039 21 V HN 1.012 nan 8.190 nan 0.000 0.441 22 E N 1.668 121.477 120.200 -0.652 0.000 2.176 22 E HA 0.531 4.882 4.350 0.002 0.000 0.267 22 E C -0.833 175.444 176.600 -0.539 0.000 0.893 22 E CA -0.516 55.255 56.400 -1.048 0.000 0.761 22 E CB 1.843 30.419 29.700 -1.872 0.000 1.133 22 E HN 0.909 nan 8.360 nan 0.000 0.409 23 E N 1.762 121.719 120.200 -0.405 0.000 2.339 23 E HA 0.393 4.744 4.350 0.002 0.000 0.262 23 E C -1.079 175.400 176.600 -0.202 0.000 0.934 23 E CA -1.055 55.202 56.400 -0.238 0.000 0.802 23 E CB 2.127 31.746 29.700 -0.135 0.000 1.275 23 E HN 0.306 nan 8.360 nan 0.000 0.427 24 T N 1.428 115.906 114.554 -0.126 0.000 2.788 24 T HA 0.210 4.561 4.350 0.002 0.000 0.296 24 T C 0.605 175.278 174.700 -0.045 0.000 1.009 24 T CA -0.322 61.729 62.100 -0.081 0.000 0.949 24 T CB 0.629 69.457 68.868 -0.066 0.000 0.946 24 T HN 0.308 nan 8.240 nan 0.000 0.453 25 I N 3.274 123.827 120.570 -0.028 0.000 2.206 25 I HA 0.153 4.324 4.170 0.002 0.000 0.239 25 I C 0.657 176.774 176.117 0.001 0.000 1.078 25 I CA 1.032 62.330 61.300 -0.004 0.000 1.367 25 I CB 0.213 38.221 38.000 0.014 0.000 1.078 25 I HN 0.530 nan 8.210 nan 0.000 0.413 26 N N -0.802 117.899 118.700 0.002 0.000 2.732 26 N HA 0.417 5.158 4.740 0.002 0.000 0.247 26 N C 0.147 175.659 175.510 0.004 0.000 1.305 26 N CA 0.582 53.635 53.050 0.004 0.000 0.762 26 N CB 1.076 39.569 38.487 0.010 0.000 1.361 26 N HN 0.325 nan 8.380 nan 0.000 0.545 27 G N 0.954 109.753 108.800 -0.002 0.000 2.396 27 G HA2 -0.303 3.658 3.960 0.002 0.000 0.242 27 G HA3 -0.303 3.658 3.960 0.002 0.000 0.242 27 G C -0.134 174.767 174.900 0.002 0.000 1.069 27 G CA 0.378 45.478 45.100 0.000 0.000 0.633 27 G HN 0.347 nan 8.290 nan 0.000 0.517 28 K N 1.293 121.696 120.400 0.004 0.000 2.156 28 K HA 0.764 5.085 4.320 0.002 0.000 0.271 28 K C 0.343 176.940 176.600 -0.006 0.000 0.995 28 K CA 0.025 56.319 56.287 0.011 0.000 0.890 28 K CB 1.443 33.957 32.500 0.024 0.000 1.073 28 K HN 0.768 nan 8.250 nan 0.000 0.454 29 A N 3.837 126.658 122.820 0.001 0.000 2.354 29 A HA 0.427 4.748 4.320 0.002 0.000 0.281 29 A C -0.633 176.940 177.584 -0.019 0.000 1.174 29 A CA -0.363 51.648 52.037 -0.044 0.000 0.828 29 A CB -0.138 18.866 19.000 0.006 0.000 1.099 29 A HN 0.414 nan 8.150 nan 0.000 0.516 30 L N 2.270 123.425 121.223 -0.113 0.000 2.346 30 L HA 0.645 4.986 4.340 0.002 0.000 0.274 30 L C -0.581 176.176 176.870 -0.188 0.000 1.007 30 L CA -0.412 54.408 54.840 -0.033 0.000 0.818 30 L CB 1.299 43.358 42.059 0.000 0.000 1.284 30 L HN 0.844 nan 8.230 nan 0.000 0.424 31 W N 2.107 123.395 121.300 -0.019 0.000 2.485 31 W HA 0.678 5.339 4.660 0.002 0.000 0.364 31 W C 0.275 176.770 176.519 -0.039 0.000 1.171 31 W CA -0.097 57.229 57.345 -0.031 0.000 1.304 31 W CB 0.961 30.399 29.460 -0.037 0.000 1.335 31 W HN 0.456 nan 8.180 nan 0.000 0.643 32 N N -0.428 118.399 118.700 0.213 0.000 3.322 32 N HA 0.127 4.868 4.740 0.002 0.000 0.233 32 N C -1.568 173.979 175.510 0.062 0.000 1.399 32 N CA -0.772 52.327 53.050 0.081 0.000 0.894 32 N CB 0.996 39.498 38.487 0.026 0.000 1.440 32 N HN 0.373 nan 8.380 nan 0.000 0.503 33 Q N 0.716 120.529 119.800 0.022 0.000 2.421 33 Q HA 0.357 4.698 4.340 0.002 0.000 0.255 33 Q C -2.107 173.908 176.000 0.024 0.000 1.013 33 Q CA -0.874 54.940 55.803 0.019 0.000 0.895 33 Q CB 0.245 28.997 28.738 0.023 0.000 1.271 33 Q HN 0.336 nan 8.270 nan 0.000 0.460 34 P HA 0.069 nan 4.420 nan 0.000 0.264 34 P C -1.437 175.901 177.300 0.064 0.000 1.236 34 P CA 0.323 63.440 63.100 0.028 0.000 0.811 34 P CB 0.376 32.088 31.700 0.020 0.000 0.840 35 A N 3.256 126.115 122.820 0.064 0.000 2.464 35 A HA 1.010 5.331 4.320 0.002 0.000 0.268 35 A C 0.122 177.770 177.584 0.106 0.000 1.244 35 A CA -0.347 51.739 52.037 0.083 0.000 0.871 35 A CB 1.429 20.457 19.000 0.046 0.000 1.400 35 A HN 0.605 nan 8.150 nan 0.000 0.455 36 G N -1.676 107.191 108.800 0.111 0.000 2.339 36 G HA2 0.423 4.384 3.960 0.002 0.000 0.302 36 G HA3 0.423 4.384 3.960 0.002 0.000 0.302 36 G C -1.451 173.548 174.900 0.165 0.000 1.425 36 G CA -0.926 44.290 45.100 0.193 0.000 0.899 36 G HN 0.896 nan 8.290 nan 0.000 0.619 37 H N -0.500 118.651 119.070 0.135 0.000 2.487 37 H HA 0.445 5.002 4.556 0.002 0.000 0.333 37 H C -0.075 175.321 175.328 0.114 0.000 1.114 37 H CA -0.536 55.602 56.048 0.151 0.000 1.310 37 H CB 2.392 32.234 29.762 0.133 0.000 1.462 37 H HN 0.395 nan 8.280 nan 0.000 0.516 38 L N 2.669 124.017 121.223 0.208 0.000 2.410 38 L HA 0.057 4.398 4.340 0.002 0.000 0.273 38 L C 0.268 177.206 176.870 0.115 0.000 1.152 38 L CA 0.249 55.170 54.840 0.135 0.000 0.855 38 L CB 0.201 42.324 42.059 0.106 0.000 1.129 38 L HN 0.596 nan 8.230 nan 0.000 0.463 39 E N 3.007 123.260 120.200 0.088 0.000 2.314 39 E HA 0.571 4.922 4.350 0.002 0.000 0.262 39 E C -0.219 176.419 176.600 0.064 0.000 1.093 39 E CA -0.623 55.815 56.400 0.063 0.000 0.908 39 E CB 1.000 30.727 29.700 0.044 0.000 1.091 39 E HN 0.865 nan 8.360 nan 0.000 0.425 40 A N 1.999 124.844 122.820 0.042 0.000 2.492 40 A HA -0.004 4.317 4.320 0.002 0.000 0.236 40 A C -0.307 177.308 177.584 0.052 0.000 1.078 40 A CA 0.219 52.285 52.037 0.049 0.000 0.773 40 A CB -0.320 18.690 19.000 0.017 0.000 1.023 40 A HN 0.876 nan 8.150 nan 0.000 0.504 41 D N -0.502 119.962 120.400 0.107 0.000 3.137 41 D HA -0.155 4.486 4.640 0.002 0.000 0.196 41 D C -0.063 176.401 176.300 0.274 0.000 1.270 41 D CA 1.719 55.840 54.000 0.202 0.000 0.716 41 D CB -0.870 39.968 40.800 0.063 0.000 0.891 41 D HN 0.770 nan 8.370 nan 0.000 0.396 42 E N -0.310 120.146 120.200 0.427 0.000 2.335 42 E HA 0.394 4.745 4.350 0.002 0.000 0.280 42 E C -1.116 175.562 176.600 0.130 0.000 0.918 42 E CA -0.893 55.676 56.400 0.282 0.000 0.765 42 E CB 1.571 31.335 29.700 0.106 0.000 1.218 42 E HN 0.146 nan 8.360 nan 0.000 0.425 43 T N 3.642 118.145 114.554 -0.085 0.000 2.910 43 T HA 0.207 4.558 4.350 0.002 0.000 0.293 43 T C 1.587 176.153 174.700 -0.223 0.000 1.015 43 T CA -0.227 61.650 62.100 -0.371 0.000 1.094 43 T CB 0.630 69.190 68.868 -0.515 0.000 0.968 43 T HN 0.493 nan 8.240 nan 0.000 0.521 44 L N 3.524 124.598 121.223 -0.248 0.000 1.990 44 L HA -0.161 4.180 4.340 0.002 0.000 0.213 44 L C 2.849 179.611 176.870 -0.180 0.000 1.072 44 L CA 1.697 56.438 54.840 -0.166 0.000 0.755 44 L CB -0.937 40.991 42.059 -0.218 0.000 0.889 44 L HN 0.686 nan 8.230 nan 0.000 0.432 45 V N -2.207 117.526 119.914 -0.301 0.000 2.332 45 V HA -0.294 3.827 4.120 0.002 0.000 0.248 45 V C 2.100 178.011 176.094 -0.305 0.000 1.055 45 V CA 2.005 64.009 62.300 -0.493 0.000 1.038 45 V CB -0.749 30.824 31.823 -0.416 0.000 0.651 45 V HN 0.486 nan 8.190 nan 0.000 0.450 46 E N 1.030 121.110 120.200 -0.201 0.000 2.070 46 E HA -0.187 4.164 4.350 0.002 0.000 0.197 46 E C 2.451 179.006 176.600 -0.076 0.000 1.004 46 E CA 1.664 57.994 56.400 -0.116 0.000 0.805 46 E CB -0.543 29.117 29.700 -0.067 0.000 0.744 46 E HN 0.760 nan 8.360 nan 0.000 0.451 47 A N 1.384 124.169 122.820 -0.058 0.000 1.908 47 A HA -0.209 4.112 4.320 0.002 0.000 0.218 47 A C 2.374 179.963 177.584 0.009 0.000 1.181 47 A CA 1.949 53.989 52.037 0.004 0.000 0.627 47 A CB -0.810 18.214 19.000 0.040 0.000 0.818 47 A HN 0.326 nan 8.150 nan 0.000 0.445 48 A N -0.072 122.713 122.820 -0.059 0.000 1.851 48 A HA 0.096 4.417 4.320 0.002 0.000 0.216 48 A C 2.586 180.154 177.584 -0.026 0.000 1.195 48 A CA 2.590 54.596 52.037 -0.052 0.000 0.622 48 A CB -1.340 17.491 19.000 -0.280 0.000 0.831 48 A HN 1.244 nan 8.150 nan 0.000 0.444 49 A N -0.238 122.537 122.820 -0.075 0.000 1.927 49 A HA -0.265 4.056 4.320 0.002 0.000 0.220 49 A C 2.288 179.916 177.584 0.074 0.000 1.185 49 A CA 2.289 54.322 52.037 -0.007 0.000 0.639 49 A CB -0.575 18.398 19.000 -0.045 0.000 0.820 49 A HN 0.646 nan 8.150 nan 0.000 0.451 50 R N -0.808 119.727 120.500 0.059 0.000 2.062 50 R HA -0.134 4.207 4.340 0.002 0.000 0.231 50 R C 1.933 178.331 176.300 0.165 0.000 1.136 50 R CA 1.519 57.687 56.100 0.113 0.000 0.948 50 R CB -0.321 30.020 30.300 0.069 0.000 0.845 50 R HN 0.405 nan 8.270 nan 0.000 0.430 51 E N 0.997 121.270 120.200 0.122 0.000 2.097 51 E HA -0.232 4.119 4.350 0.002 0.000 0.196 51 E C 1.963 178.635 176.600 0.121 0.000 1.000 51 E CA 1.137 57.610 56.400 0.122 0.000 0.804 51 E CB -0.376 29.393 29.700 0.114 0.000 0.740 51 E HN 0.301 nan 8.360 nan 0.000 0.454 52 L N -0.543 120.755 121.223 0.125 0.000 2.017 52 L HA -0.129 4.212 4.340 0.002 0.000 0.208 52 L C 2.227 179.189 176.870 0.154 0.000 1.073 52 L CA 1.735 56.645 54.840 0.117 0.000 0.745 52 L CB -0.593 41.534 42.059 0.112 0.000 0.894 52 L HN 0.206 nan 8.230 nan 0.000 0.432 53 W N 0.593 121.919 121.300 0.043 0.000 2.355 53 W HA -0.184 4.477 4.660 0.002 0.000 0.309 53 W C 2.437 179.022 176.519 0.111 0.000 1.206 53 W CA 1.793 59.174 57.345 0.061 0.000 1.284 53 W CB -0.005 29.459 29.460 0.006 0.000 1.145 53 W HN 0.125 nan 8.180 nan 0.000 0.502 54 E N 0.309 120.646 120.200 0.229 0.000 2.085 54 E HA -0.236 4.115 4.350 0.002 0.000 0.194 54 E C 1.804 178.384 176.600 -0.033 0.000 0.994 54 E CA 2.024 58.478 56.400 0.091 0.000 0.801 54 E CB -0.575 29.221 29.700 0.160 0.000 0.743 54 E HN 0.588 nan 8.360 nan 0.000 0.453 55 E N -0.694 119.497 120.200 -0.015 0.000 2.385 55 E HA -0.013 4.338 4.350 0.002 0.000 0.194 55 E C 1.355 177.895 176.600 -0.101 0.000 1.013 55 E CA 1.191 57.561 56.400 -0.051 0.000 0.866 55 E CB 0.377 30.067 29.700 -0.016 0.000 0.832 55 E HN 0.282 nan 8.360 nan 0.000 0.500 56 T N -4.969 109.515 114.554 -0.117 0.000 3.131 56 T HA 0.308 4.659 4.350 0.002 0.000 0.283 56 T C 1.467 176.072 174.700 -0.157 0.000 0.906 56 T CA 0.297 62.325 62.100 -0.119 0.000 0.882 56 T CB 0.928 69.756 68.868 -0.065 0.000 1.208 56 T HN 0.182 nan 8.240 nan 0.000 0.561 57 G N 2.772 111.404 108.800 -0.281 0.000 2.212 57 G HA2 -0.245 3.716 3.960 0.002 0.000 0.266 57 G HA3 -0.245 3.716 3.960 0.002 0.000 0.266 57 G C 0.172 175.026 174.900 -0.077 0.000 0.978 57 G CA 0.302 45.190 45.100 -0.353 0.000 0.632 57 G HN 1.131 nan 8.290 nan 0.000 0.537 58 I N -1.097 119.501 120.570 0.047 0.000 2.440 58 I HA 0.736 4.907 4.170 0.002 0.000 0.294 58 I C 0.162 176.464 176.117 0.309 0.000 0.995 58 I CA -0.539 60.876 61.300 0.192 0.000 1.306 58 I CB 1.909 40.012 38.000 0.171 0.000 1.407 58 I HN 0.032 nan 8.210 nan 0.000 0.501 59 S N 4.788 120.673 115.700 0.308 0.000 2.461 59 S HA 0.769 5.240 4.470 0.002 0.000 0.322 59 S C -0.402 174.286 174.600 0.146 0.000 1.063 59 S CA -0.335 58.018 58.200 0.255 0.000 1.120 59 S CB 0.134 63.457 63.200 0.204 0.000 0.968 59 S HN 0.916 nan 8.310 nan 0.000 0.467 60 A N 4.199 127.090 122.820 0.119 0.000 2.513 60 A HA 0.616 4.937 4.320 0.002 0.000 0.296 60 A C -1.064 176.545 177.584 0.042 0.000 1.052 60 A CA -0.693 51.393 52.037 0.082 0.000 0.714 60 A CB 1.350 20.414 19.000 0.107 0.000 1.279 60 A HN 0.580 nan 8.150 nan 0.000 0.397 61 Q N 2.156 121.964 119.800 0.013 0.000 2.261 61 Q HA 0.528 4.869 4.340 0.002 0.000 0.252 61 Q C -2.352 173.626 176.000 -0.036 0.000 0.915 61 Q CA -1.578 54.206 55.803 -0.032 0.000 0.915 61 Q CB 0.740 29.453 28.738 -0.042 0.000 1.204 61 Q HN 0.530 nan 8.270 nan 0.000 0.421 62 P HA -0.098 nan 4.420 nan 0.000 0.264 62 P C -0.574 176.711 177.300 -0.025 0.000 1.179 62 P CA 0.466 63.522 63.100 -0.073 0.000 0.763 62 P CB 0.685 32.160 31.700 -0.374 0.000 0.806 63 Q N 0.687 120.504 119.800 0.027 0.000 2.304 63 Q HA 0.062 4.403 4.340 0.002 0.000 0.204 63 Q C 0.047 175.811 176.000 -0.393 0.000 0.936 63 Q CA 0.914 56.609 55.803 -0.180 0.000 0.878 63 Q CB 0.224 28.861 28.738 -0.168 0.000 0.983 63 Q HN 0.644 nan 8.270 nan 0.000 0.516 64 H N -2.108 117.139 119.070 0.294 0.000 2.980 64 H HA 0.335 4.892 4.556 0.002 0.000 0.367 64 H C -1.814 173.795 175.328 0.468 0.000 1.206 64 H CA -0.938 55.301 56.048 0.319 0.000 1.126 64 H CB 1.629 31.500 29.762 0.182 0.000 1.838 64 H HN -0.022 nan 8.280 nan 0.000 0.552 65 F N 2.469 122.637 119.950 0.363 0.000 2.405 65 F HA 0.354 4.883 4.527 0.002 0.000 0.355 65 F C -0.012 175.870 175.800 0.136 0.000 1.121 65 F CA -0.845 57.227 58.000 0.121 0.000 1.112 65 F CB 0.271 39.318 39.000 0.078 0.000 1.126 65 F HN 0.548 nan 8.300 nan 0.000 0.481 66 I N 3.955 124.344 120.570 -0.302 0.000 2.703 66 I HA 0.141 4.312 4.170 0.002 0.000 0.259 66 I C 0.787 176.504 176.117 -0.667 0.000 1.151 66 I CA 0.446 61.533 61.300 -0.354 0.000 1.470 66 I CB -0.067 37.837 38.000 -0.160 0.000 1.112 66 I HN 0.561 nan 8.210 nan 0.000 0.437 67 R N 0.307 119.992 120.500 -1.358 0.000 3.854 67 R HA 0.209 4.550 4.340 0.002 0.000 0.268 67 R C -1.875 174.020 176.300 -0.676 0.000 0.968 67 R CA -0.489 54.975 56.100 -1.059 0.000 0.976 67 R CB 0.782 30.740 30.300 -0.571 0.000 1.286 67 R HN -0.020 nan 8.270 nan 0.000 0.567 68 M N 2.333 121.707 119.600 -0.376 0.000 2.472 68 M HA 0.422 4.903 4.480 0.002 0.000 0.331 68 M C -1.373 174.654 176.300 -0.454 0.000 1.170 68 M CA -0.539 54.548 55.300 -0.354 0.000 1.009 68 M CB 1.407 33.671 32.600 -0.560 0.000 1.672 68 M HN 0.740 nan 8.290 nan 0.000 0.453 69 H N 1.913 120.876 119.070 -0.179 0.000 2.547 69 H HA 0.293 4.850 4.556 0.002 0.000 0.342 69 H C -1.095 174.251 175.328 0.031 0.000 1.048 69 H CA -0.509 55.485 56.048 -0.090 0.000 1.204 69 H CB 1.743 31.421 29.762 -0.139 0.000 1.493 69 H HN 0.566 nan 8.280 nan 0.000 0.511 70 Q N 4.784 124.698 119.800 0.189 0.000 2.274 70 Q HA 0.269 4.610 4.340 0.002 0.000 0.256 70 Q C -1.279 174.968 176.000 0.411 0.000 0.927 70 Q CA -0.771 55.186 55.803 0.257 0.000 0.939 70 Q CB 1.301 30.129 28.738 0.150 0.000 1.201 70 Q HN 0.738 nan 8.270 nan 0.000 0.426 71 W N 4.567 125.947 121.300 0.135 0.000 3.066 71 W HA 0.525 5.186 4.660 0.002 0.000 0.330 71 W C -2.511 174.103 176.519 0.158 0.000 1.253 71 W CA -1.131 56.289 57.345 0.125 0.000 1.187 71 W CB 0.346 29.860 29.460 0.091 0.000 1.434 71 W HN 0.493 nan 8.180 nan 0.000 0.572 72 I N 2.989 123.512 120.570 -0.078 0.000 2.382 72 I HA 0.484 4.655 4.170 0.002 0.000 0.286 72 I C 0.898 176.686 176.117 -0.549 0.000 1.002 72 I CA -0.836 60.264 61.300 -0.332 0.000 1.135 72 I CB 1.409 39.335 38.000 -0.123 0.000 1.288 72 I HN 0.569 nan 8.210 nan 0.000 0.448 73 A N 8.001 130.325 122.820 -0.826 0.000 2.492 73 A HA 0.239 4.560 4.320 0.002 0.000 0.236 73 A C -1.547 175.915 177.584 -0.204 0.000 1.078 73 A CA -0.613 51.051 52.037 -0.621 0.000 0.773 73 A CB -0.348 18.444 19.000 -0.346 0.000 1.023 73 A HN 0.593 nan 8.150 nan 0.000 0.504 74 P HA -0.172 nan 4.420 nan 0.000 0.216 74 P C 0.645 177.927 177.300 -0.029 0.000 1.153 74 P CA 1.719 64.821 63.100 0.004 0.000 0.858 74 P CB -0.090 31.640 31.700 0.050 0.000 0.789 75 D N 0.250 120.625 120.400 -0.041 0.000 2.348 75 D HA -0.110 4.531 4.640 0.002 0.000 0.248 75 D C 0.767 177.011 176.300 -0.093 0.000 1.142 75 D CA 0.397 54.368 54.000 -0.048 0.000 0.904 75 D CB -1.023 39.761 40.800 -0.027 0.000 0.901 75 D HN 0.335 nan 8.370 nan 0.000 0.523 76 K N -2.791 117.537 120.400 -0.119 0.000 3.495 76 K HA -0.207 4.114 4.320 0.002 0.000 0.315 76 K C -0.408 176.050 176.600 -0.238 0.000 1.301 76 K CA 1.402 57.602 56.287 -0.145 0.000 0.985 76 K CB -3.065 29.383 32.500 -0.088 0.000 1.244 76 K HN 0.148 nan 8.250 nan 0.000 0.433 77 T N 4.519 118.866 114.554 -0.346 0.000 2.829 77 T HA 0.204 4.555 4.350 0.002 0.000 0.293 77 T C -2.086 172.147 174.700 -0.778 0.000 0.970 77 T CA -0.531 61.187 62.100 -0.637 0.000 1.168 77 T CB 0.988 69.368 68.868 -0.814 0.000 0.911 77 T HN 0.226 nan 8.240 nan 0.000 0.535 78 P HA 0.509 nan 4.420 nan 0.000 0.288 78 P C -1.118 175.859 177.300 -0.538 0.000 1.267 78 P CA -0.581 62.263 63.100 -0.427 0.000 0.815 78 P CB 0.712 32.385 31.700 -0.044 0.000 0.989 79 F N 1.752 121.606 119.950 -0.161 0.000 2.576 79 F HA 0.431 4.959 4.527 0.002 0.000 0.313 79 F C -0.299 175.594 175.800 0.155 0.000 1.078 79 F CA -0.885 57.108 58.000 -0.012 0.000 0.921 79 F CB 1.874 40.830 39.000 -0.074 0.000 1.232 79 F HN 0.017 nan 8.300 nan 0.000 0.459 80 L N 3.325 124.815 121.223 0.446 0.000 2.345 80 L HA 0.457 4.798 4.340 0.002 0.000 0.274 80 L C -0.354 176.694 176.870 0.298 0.000 0.999 80 L CA -0.444 54.576 54.840 0.300 0.000 0.849 80 L CB 1.336 43.565 42.059 0.283 0.000 1.220 80 L HN 0.500 nan 8.230 nan 0.000 0.422 81 R N 3.513 124.127 120.500 0.189 0.000 2.239 81 R HA 0.430 4.771 4.340 0.002 0.000 0.332 81 R C -1.280 175.051 176.300 0.053 0.000 0.988 81 R CA -0.514 55.694 56.100 0.179 0.000 0.859 81 R CB 0.458 30.851 30.300 0.156 0.000 1.148 81 R HN 0.268 nan 8.270 nan 0.000 0.482 82 F N 5.129 125.185 119.950 0.177 0.000 2.390 82 F HA 0.231 4.759 4.527 0.002 0.000 0.361 82 F C 0.159 176.020 175.800 0.102 0.000 1.124 82 F CA -0.661 57.432 58.000 0.154 0.000 1.149 82 F CB 0.900 39.923 39.000 0.038 0.000 1.160 82 F HN 0.323 nan 8.300 nan 0.000 0.501 83 L N 5.388 126.717 121.223 0.176 0.000 2.265 83 L HA 0.507 4.848 4.340 0.002 0.000 0.288 83 L C -1.143 175.749 176.870 0.036 0.000 1.058 83 L CA 0.010 54.917 54.840 0.112 0.000 0.809 83 L CB -0.071 42.029 42.059 0.069 0.000 1.179 83 L HN 0.355 nan 8.230 nan 0.000 0.429 84 F N 3.352 123.485 119.950 0.305 0.000 2.541 84 F HA 0.818 5.346 4.527 0.002 0.000 0.331 84 F C 0.306 176.259 175.800 0.254 0.000 1.057 84 F CA -0.499 57.687 58.000 0.311 0.000 0.975 84 F CB 1.861 41.017 39.000 0.260 0.000 1.246 84 F HN 0.538 nan 8.300 nan 0.000 0.484 85 A N 2.190 125.308 122.820 0.497 0.000 2.386 85 A HA 0.890 5.212 4.320 0.002 0.000 0.311 85 A C -1.239 176.561 177.584 0.360 0.000 1.068 85 A CA -0.552 51.739 52.037 0.423 0.000 0.743 85 A CB 0.964 20.217 19.000 0.421 0.000 1.258 85 A HN 0.669 nan 8.150 nan 0.000 0.429 86 I N 1.867 122.637 120.570 0.333 0.000 2.548 86 I HA 0.300 4.471 4.170 0.002 0.000 0.287 86 I C -0.880 175.408 176.117 0.286 0.000 1.103 86 I CA -0.495 60.960 61.300 0.258 0.000 1.049 86 I CB 2.195 40.315 38.000 0.200 0.000 1.232 86 I HN 0.570 nan 8.210 nan 0.000 0.429 87 E N 7.009 127.364 120.200 0.257 0.000 2.166 87 E HA 0.614 4.965 4.350 0.002 0.000 0.275 87 E C -0.954 175.741 176.600 0.159 0.000 0.941 87 E CA -0.611 55.937 56.400 0.246 0.000 0.784 87 E CB 2.817 32.671 29.700 0.255 0.000 1.115 87 E HN 0.457 nan 8.360 nan 0.000 0.399 88 L N 2.200 123.494 121.223 0.119 0.000 2.333 88 L HA 0.256 4.597 4.340 0.002 0.000 0.269 88 L C 1.535 178.399 176.870 -0.010 0.000 1.010 88 L CA -0.827 54.051 54.840 0.063 0.000 0.818 88 L CB 1.390 43.499 42.059 0.083 0.000 1.306 88 L HN 0.375 nan 8.230 nan 0.000 0.430 89 E N 0.739 120.926 120.200 -0.021 0.000 2.072 89 E HA -0.113 4.238 4.350 0.002 0.000 0.191 89 E C -0.080 176.449 176.600 -0.120 0.000 0.985 89 E CA 1.204 57.572 56.400 -0.054 0.000 0.801 89 E CB 0.044 29.724 29.700 -0.033 0.000 0.750 89 E HN 0.505 nan 8.360 nan 0.000 0.452 90 Q N -0.302 119.409 119.800 -0.149 0.000 2.347 90 Q HA 0.418 4.759 4.340 0.002 0.000 0.271 90 Q C -0.637 175.125 176.000 -0.397 0.000 1.064 90 Q CA -0.392 55.269 55.803 -0.236 0.000 0.800 90 Q CB 2.699 31.334 28.738 -0.172 0.000 1.304 90 Q HN 0.033 nan 8.270 nan 0.000 0.438 91 I N 2.625 122.803 120.570 -0.652 0.000 2.989 91 I HA -0.201 3.970 4.170 0.002 0.000 0.311 91 I C 0.204 175.924 176.117 -0.662 0.000 1.221 91 I CA 0.588 61.187 61.300 -1.169 0.000 1.449 91 I CB -0.105 37.228 38.000 -1.112 0.000 1.325 91 I HN 0.699 nan 8.210 nan 0.000 0.557 92 C N 6.571 125.594 119.300 -0.462 0.000 2.913 92 C HA 0.779 5.240 4.460 0.002 0.000 0.322 92 C C -2.310 172.743 174.990 0.105 0.000 1.292 92 C CA -1.919 57.052 59.018 -0.078 0.000 1.649 92 C CB 1.058 28.820 27.740 0.037 0.000 2.139 92 C HN 0.564 nan 8.230 nan 0.000 0.475 93 P HA 0.305 nan 4.420 nan 0.000 0.272 93 P C -0.436 176.950 177.300 0.143 0.000 1.223 93 P CA 0.551 63.718 63.100 0.112 0.000 0.784 93 P CB 0.507 32.240 31.700 0.055 0.000 0.923 94 T N 1.833 116.456 114.554 0.114 0.000 2.823 94 T HA 0.360 4.712 4.350 0.002 0.000 0.279 94 T C -0.523 174.157 174.700 -0.033 0.000 0.998 94 T CA -0.043 62.093 62.100 0.060 0.000 0.994 94 T CB 0.608 69.520 68.868 0.073 0.000 0.960 94 T HN 0.379 nan 8.240 nan 0.000 0.448 95 Q N 4.242 123.972 119.800 -0.117 0.000 3.605 95 Q HA 0.339 4.680 4.340 0.002 0.000 0.222 95 Q C -2.907 172.804 176.000 -0.483 0.000 0.915 95 Q CA -1.630 54.025 55.803 -0.247 0.000 0.731 95 Q CB 0.923 29.539 28.738 -0.204 0.000 1.423 95 Q HN 0.272 nan 8.270 nan 0.000 0.446 96 P HA 0.075 nan 4.420 nan 0.000 0.268 96 P C -0.108 176.876 177.300 -0.526 0.000 1.204 96 P CA 0.160 63.046 63.100 -0.356 0.000 0.768 96 P CB 0.607 32.180 31.700 -0.211 0.000 0.842 97 H N -0.407 118.469 119.070 -0.324 0.000 2.652 97 H HA 0.137 4.694 4.556 0.002 0.000 0.274 97 H C 0.014 175.258 175.328 -0.140 0.000 1.021 97 H CA 0.135 56.018 56.048 -0.275 0.000 1.187 97 H CB 0.683 30.161 29.762 -0.474 0.000 1.505 97 H HN 0.420 nan 8.280 nan 0.000 0.530 98 D N 0.889 121.268 120.400 -0.034 0.000 2.198 98 D HA 0.052 4.693 4.640 0.002 0.000 0.245 98 D C 1.059 177.332 176.300 -0.046 0.000 1.079 98 D CA -0.200 53.791 54.000 -0.015 0.000 0.854 98 D CB 1.620 42.414 40.800 -0.009 0.000 1.148 98 D HN 0.091 nan 8.370 nan 0.000 0.456 99 S N 2.057 117.738 115.700 -0.032 0.000 2.527 99 S HA -0.066 4.405 4.470 0.002 0.000 0.222 99 S C 1.017 175.588 174.600 -0.049 0.000 0.985 99 S CA -0.037 58.138 58.200 -0.043 0.000 0.921 99 S CB 0.189 63.373 63.200 -0.027 0.000 0.772 99 S HN 0.433 nan 8.310 nan 0.000 0.529 100 D N 1.836 122.211 120.400 -0.043 0.000 2.265 100 D HA -0.005 4.637 4.640 0.002 0.000 0.208 100 D C 0.277 176.528 176.300 -0.083 0.000 0.977 100 D CA 0.678 54.648 54.000 -0.051 0.000 0.871 100 D CB -0.150 40.631 40.800 -0.033 0.000 0.925 100 D HN 0.355 nan 8.370 nan 0.000 0.485 101 I N 2.390 122.905 120.570 -0.093 0.000 2.269 101 I HA 0.008 4.179 4.170 0.002 0.000 0.293 101 I C 1.139 177.169 176.117 -0.144 0.000 1.106 101 I CA -0.435 60.787 61.300 -0.131 0.000 1.248 101 I CB 0.600 38.526 38.000 -0.125 0.000 1.444 101 I HN -0.185 nan 8.210 nan 0.000 0.497 102 D N 4.912 125.205 120.400 -0.177 0.000 2.158 102 D HA -0.119 4.522 4.640 0.002 0.000 0.197 102 D C 0.804 177.010 176.300 -0.156 0.000 0.995 102 D CA 1.365 55.265 54.000 -0.168 0.000 0.846 102 D CB 0.508 41.182 40.800 -0.210 0.000 0.941 102 D HN 0.732 nan 8.370 nan 0.000 0.456 103 C N -2.293 116.884 119.300 -0.205 0.000 3.056 103 C HA 0.516 4.978 4.460 0.002 0.000 0.336 103 C C -1.230 173.705 174.990 -0.092 0.000 1.356 103 C CA -1.582 57.370 59.018 -0.109 0.000 1.216 103 C CB 0.841 28.572 27.740 -0.014 0.000 1.391 103 C HN 0.290 nan 8.230 nan 0.000 0.445 104 C N 0.756 120.078 119.300 0.036 0.000 2.667 104 C HA 1.003 5.464 4.460 0.002 0.000 0.323 104 C C -0.269 174.843 174.990 0.203 0.000 1.214 104 C CA -0.403 58.674 59.018 0.098 0.000 1.721 104 C CB 1.584 29.306 27.740 -0.030 0.000 2.275 104 C HN 1.147 nan 8.230 nan 0.000 0.491 105 R N -0.288 120.310 120.500 0.163 0.000 2.626 105 R HA 0.384 4.725 4.340 0.002 0.000 0.274 105 R C -2.286 173.967 176.300 -0.079 0.000 1.031 105 R CA -0.389 55.762 56.100 0.085 0.000 0.898 105 R CB 1.184 31.485 30.300 0.003 0.000 1.222 105 R HN 0.822 nan 8.270 nan 0.000 0.455 106 W N 3.300 124.607 121.300 0.012 0.000 2.332 106 W HA 0.476 5.137 4.660 0.002 0.000 0.306 106 W C -0.452 176.050 176.519 -0.029 0.000 1.149 106 W CA -0.214 57.127 57.345 -0.007 0.000 1.271 106 W CB 1.458 30.898 29.460 -0.033 0.000 1.243 106 W HN 0.064 nan 8.180 nan 0.000 0.459 107 V N 3.215 123.234 119.914 0.175 0.000 2.914 107 V HA 0.464 4.585 4.120 0.002 0.000 0.314 107 V C 0.107 176.323 176.094 0.203 0.000 1.084 107 V CA -1.089 61.269 62.300 0.096 0.000 0.963 107 V CB 2.173 33.974 31.823 -0.037 0.000 1.025 107 V HN 0.496 nan 8.190 nan 0.000 0.432 108 S N 2.573 118.363 115.700 0.151 0.000 2.632 108 S HA 0.586 5.057 4.470 0.002 0.000 0.271 108 S C 1.227 175.979 174.600 0.254 0.000 1.260 108 S CA 0.169 58.502 58.200 0.222 0.000 1.010 108 S CB 1.619 64.891 63.200 0.121 0.000 0.965 108 S HN 1.246 nan 8.310 nan 0.000 0.534 109 A N 2.379 125.417 122.820 0.364 0.000 1.859 109 A HA -0.203 4.118 4.320 0.002 0.000 0.218 109 A C 2.256 179.853 177.584 0.022 0.000 1.209 109 A CA 1.899 54.003 52.037 0.112 0.000 0.639 109 A CB -1.320 17.786 19.000 0.177 0.000 0.835 109 A HN 1.033 nan 8.150 nan 0.000 0.450 110 E N 0.081 120.310 120.200 0.047 0.000 2.219 110 E HA -0.266 4.085 4.350 0.002 0.000 0.198 110 E C 1.701 178.293 176.600 -0.013 0.000 0.998 110 E CA 1.589 57.994 56.400 0.009 0.000 0.818 110 E CB -0.585 29.125 29.700 0.017 0.000 0.741 110 E HN 0.813 nan 8.360 nan 0.000 0.477 111 E N 0.523 120.720 120.200 -0.005 0.000 2.107 111 E HA -0.052 4.299 4.350 0.002 0.000 0.191 111 E C 2.294 178.851 176.600 -0.072 0.000 0.982 111 E CA 0.563 56.940 56.400 -0.039 0.000 0.809 111 E CB 0.007 29.684 29.700 -0.039 0.000 0.756 111 E HN 0.318 nan 8.360 nan 0.000 0.459 112 I N 0.878 121.405 120.570 -0.071 0.000 2.315 112 I HA -0.264 3.907 4.170 0.002 0.000 0.248 112 I C 2.188 178.251 176.117 -0.090 0.000 1.117 112 I CA 0.788 62.029 61.300 -0.098 0.000 1.404 112 I CB -0.065 37.859 38.000 -0.127 0.000 1.071 112 I HN 0.130 nan 8.210 nan 0.000 0.419 113 L N -0.145 121.028 121.223 -0.082 0.000 2.362 113 L HA -0.176 4.165 4.340 0.002 0.000 0.219 113 L C 1.894 178.729 176.870 -0.058 0.000 1.134 113 L CA 1.122 55.917 54.840 -0.075 0.000 0.807 113 L CB -0.316 41.704 42.059 -0.065 0.000 0.927 113 L HN 0.342 nan 8.230 nan 0.000 0.447 114 Q N -0.773 118.995 119.800 -0.053 0.000 2.217 114 Q HA 0.286 4.627 4.340 0.002 0.000 0.217 114 Q C 0.533 176.507 176.000 -0.044 0.000 0.844 114 Q CA -0.287 55.490 55.803 -0.043 0.000 0.957 114 Q CB 0.856 29.572 28.738 -0.035 0.000 1.127 114 Q HN 0.384 nan 8.270 nan 0.000 0.503 115 A N 0.892 123.679 122.820 -0.055 0.000 2.388 115 A HA 0.257 4.578 4.320 0.002 0.000 0.257 115 A C 0.889 178.458 177.584 -0.024 0.000 1.095 115 A CA 0.028 52.034 52.037 -0.052 0.000 0.791 115 A CB 0.443 19.395 19.000 -0.080 0.000 1.029 115 A HN 0.276 nan 8.150 nan 0.000 0.489 116 S N 0.119 115.815 115.700 -0.006 0.000 2.539 116 S HA 0.000 4.471 4.470 0.002 0.000 0.221 116 S C 0.404 175.028 174.600 0.039 0.000 0.987 116 S CA 0.191 58.398 58.200 0.011 0.000 0.929 116 S CB -0.571 62.636 63.200 0.010 0.000 0.832 116 S HN 0.863 nan 8.310 nan 0.000 0.492 117 N N 1.727 120.466 118.700 0.066 0.000 2.839 117 N HA 0.350 5.091 4.740 0.002 0.000 0.314 117 N C -0.477 175.143 175.510 0.182 0.000 1.449 117 N CA -0.519 52.608 53.050 0.128 0.000 1.050 117 N CB 0.221 38.818 38.487 0.183 0.000 1.364 117 N HN 0.288 nan 8.380 nan 0.000 0.512 118 L N 0.037 121.324 121.223 0.107 0.000 2.360 118 L HA 0.382 4.723 4.340 0.002 0.000 0.271 118 L C 1.706 178.618 176.870 0.069 0.000 1.057 118 L CA -1.020 53.880 54.840 0.100 0.000 0.803 118 L CB 1.520 43.598 42.059 0.033 0.000 1.207 118 L HN 0.182 nan 8.230 nan 0.000 0.445 119 R N 1.328 121.863 120.500 0.059 0.000 2.115 119 R HA -0.055 4.286 4.340 0.002 0.000 0.230 119 R C 0.237 176.573 176.300 0.060 0.000 1.111 119 R CA 1.171 57.301 56.100 0.050 0.000 0.976 119 R CB 0.190 30.512 30.300 0.036 0.000 0.870 119 R HN 0.824 nan 8.270 nan 0.000 0.445 120 S N -3.397 112.314 115.700 0.019 0.000 2.578 120 S HA 0.344 4.815 4.470 0.002 0.000 0.272 120 S C -2.562 171.954 174.600 -0.140 0.000 1.145 120 S CA -1.227 56.975 58.200 0.004 0.000 0.835 120 S CB 1.642 64.870 63.200 0.047 0.000 1.104 120 S HN -0.104 nan 8.310 nan 0.000 0.458 121 P HA 0.020 nan 4.420 nan 0.000 0.222 121 P C 1.013 178.069 177.300 -0.407 0.000 1.142 121 P CA 0.799 63.738 63.100 -0.269 0.000 0.788 121 P CB -0.047 31.495 31.700 -0.263 0.000 0.767 122 L N -2.114 118.769 121.223 -0.566 0.000 2.418 122 L HA -0.065 4.276 4.340 0.002 0.000 0.218 122 L C 2.179 178.823 176.870 -0.377 0.000 1.125 122 L CA 0.719 55.191 54.840 -0.612 0.000 0.835 122 L CB -0.639 40.925 42.059 -0.824 0.000 0.953 122 L HN -0.154 nan 8.230 nan 0.000 0.454 123 V N -0.299 119.459 119.914 -0.260 0.000 2.223 123 V HA -0.303 3.818 4.120 0.002 0.000 0.244 123 V C 2.697 178.689 176.094 -0.171 0.000 1.045 123 V CA 1.876 64.076 62.300 -0.166 0.000 1.000 123 V CB -1.271 30.495 31.823 -0.096 0.000 0.635 123 V HN 0.467 nan 8.190 nan 0.000 0.445 124 A N -0.106 122.615 122.820 -0.165 0.000 1.908 124 A HA -0.265 4.056 4.320 0.002 0.000 0.218 124 A C 2.178 179.656 177.584 -0.178 0.000 1.181 124 A CA 2.071 54.011 52.037 -0.160 0.000 0.627 124 A CB -0.624 18.297 19.000 -0.131 0.000 0.818 124 A HN 0.544 nan 8.150 nan 0.000 0.445 125 E N 0.647 120.715 120.200 -0.220 0.000 2.160 125 E HA -0.125 4.226 4.350 0.002 0.000 0.195 125 E C 2.132 178.628 176.600 -0.174 0.000 0.991 125 E CA 1.630 57.892 56.400 -0.230 0.000 0.810 125 E CB -0.358 29.114 29.700 -0.380 0.000 0.742 125 E HN 0.558 nan 8.360 nan 0.000 0.466 126 S N -0.028 115.565 115.700 -0.178 0.000 2.383 126 S HA -0.074 4.397 4.470 0.002 0.000 0.227 126 S C 1.805 176.347 174.600 -0.096 0.000 1.026 126 S CA 0.919 59.062 58.200 -0.094 0.000 0.981 126 S CB -0.123 63.023 63.200 -0.090 0.000 0.818 126 S HN 0.257 nan 8.310 nan 0.000 0.472 127 I N 2.062 122.520 120.570 -0.186 0.000 2.252 127 I HA -0.088 4.083 4.170 0.002 0.000 0.245 127 I C 2.410 178.450 176.117 -0.127 0.000 1.102 127 I CA 1.211 62.346 61.300 -0.274 0.000 1.385 127 I CB -1.141 36.616 38.000 -0.405 0.000 1.064 127 I HN 0.280 nan 8.210 nan 0.000 0.414 128 R N 0.166 120.603 120.500 -0.104 0.000 2.083 128 R HA -0.178 4.163 4.340 0.002 0.000 0.237 128 R C 2.483 178.758 176.300 -0.042 0.000 1.137 128 R CA 1.871 57.931 56.100 -0.066 0.000 0.951 128 R CB -0.654 29.605 30.300 -0.069 0.000 0.851 128 R HN 0.364 nan 8.270 nan 0.000 0.434 129 C N -0.449 118.834 119.300 -0.029 0.000 2.425 129 C HA -0.133 4.328 4.460 0.002 0.000 0.277 129 C C 2.439 177.406 174.990 -0.039 0.000 1.280 129 C CA 0.238 59.237 59.018 -0.031 0.000 1.744 129 C CB -1.010 26.726 27.740 -0.006 0.000 1.989 129 C HN 0.486 nan 8.230 nan 0.000 0.491 130 Y N 1.623 121.857 120.300 -0.109 0.000 2.089 130 Y HA -0.261 4.290 4.550 0.002 0.000 0.282 130 Y C 2.673 178.523 175.900 -0.082 0.000 1.139 130 Y CA 1.962 60.010 58.100 -0.088 0.000 1.123 130 Y CB -0.613 37.788 38.460 -0.099 0.000 0.980 130 Y HN 0.344 nan 8.280 nan 0.000 0.493 131 Q N -0.457 119.392 119.800 0.082 0.000 2.181 131 Q HA -0.208 4.133 4.340 0.002 0.000 0.205 131 Q C 2.378 178.326 176.000 -0.088 0.000 0.980 131 Q CA 1.777 57.592 55.803 0.019 0.000 0.862 131 Q CB -0.325 28.435 28.738 0.037 0.000 0.905 131 Q HN 0.577 nan 8.270 nan 0.000 0.429 132 S N -0.957 114.681 115.700 -0.103 0.000 2.547 132 S HA -0.022 4.449 4.470 0.002 0.000 0.235 132 S C 1.552 176.054 174.600 -0.163 0.000 0.980 132 S CA 0.835 58.968 58.200 -0.112 0.000 0.941 132 S CB -0.162 62.981 63.200 -0.096 0.000 0.763 132 S HN 0.580 nan 8.310 nan 0.000 0.532 133 G N 1.089 109.743 108.800 -0.245 0.000 2.184 133 G HA2 -0.355 3.606 3.960 0.002 0.000 0.264 133 G HA3 -0.355 3.606 3.960 0.002 0.000 0.264 133 G C -0.007 174.706 174.900 -0.312 0.000 0.975 133 G CA 0.373 45.300 45.100 -0.288 0.000 0.642 133 G HN 1.059 nan 8.290 nan 0.000 0.536 134 Q N 0.634 120.251 119.800 -0.305 0.000 2.262 134 Q HA 0.492 4.833 4.340 0.002 0.000 0.272 134 Q C -0.147 175.527 176.000 -0.544 0.000 1.076 134 Q CA -0.073 55.478 55.803 -0.421 0.000 0.905 134 Q CB 0.542 29.099 28.738 -0.303 0.000 1.182 134 Q HN 0.336 nan 8.270 nan 0.000 0.390 135 R N 3.647 123.727 120.500 -0.700 0.000 2.621 135 R HA 0.426 4.768 4.340 0.002 0.000 0.292 135 R C -1.335 174.490 176.300 -0.792 0.000 0.969 135 R CA -0.731 55.011 56.100 -0.597 0.000 0.887 135 R CB 1.310 31.322 30.300 -0.480 0.000 1.180 135 R HN 0.652 nan 8.270 nan 0.000 0.450 136 Y N 1.394 121.684 120.300 -0.018 0.000 2.562 136 Y HA 0.455 5.006 4.550 0.002 0.000 0.343 136 Y C -1.835 174.206 175.900 0.235 0.000 1.025 136 Y CA -2.676 55.474 58.100 0.082 0.000 1.082 136 Y CB 1.225 39.750 38.460 0.108 0.000 1.264 136 Y HN 0.386 nan 8.280 nan 0.000 0.478 137 P HA 0.079 nan 4.420 nan 0.000 0.269 137 P C 0.573 178.082 177.300 0.348 0.000 1.209 137 P CA 0.071 63.386 63.100 0.357 0.000 0.776 137 P CB 1.173 33.019 31.700 0.243 0.000 0.876 138 L N 1.729 123.129 121.223 0.295 0.000 2.042 138 L HA -0.214 4.127 4.340 0.002 0.000 0.210 138 L C 2.567 179.519 176.870 0.136 0.000 1.076 138 L CA 1.867 56.854 54.840 0.245 0.000 0.749 138 L CB -0.951 41.212 42.059 0.173 0.000 0.893 138 L HN 0.528 nan 8.230 nan 0.000 0.432 139 E N 0.030 120.296 120.200 0.111 0.000 2.339 139 E HA -0.330 4.021 4.350 0.002 0.000 0.201 139 E C 2.008 178.639 176.600 0.052 0.000 1.015 139 E CA 1.493 57.933 56.400 0.067 0.000 0.841 139 E CB -0.399 29.343 29.700 0.070 0.000 0.754 139 E HN 0.366 nan 8.360 nan 0.000 0.508 140 M N 2.109 121.762 119.600 0.087 0.000 2.082 140 M HA -0.134 4.347 4.480 0.002 0.000 0.258 140 M C 1.881 178.174 176.300 -0.011 0.000 1.069 140 M CA 1.611 56.954 55.300 0.072 0.000 1.102 140 M CB -0.265 32.448 32.600 0.188 0.000 1.336 140 M HN 0.372 nan 8.290 nan 0.000 0.404 141 I N -2.556 117.950 120.570 -0.106 0.000 3.762 141 I HA 0.499 4.670 4.170 0.002 0.000 0.333 141 I C 0.689 176.710 176.117 -0.159 0.000 1.566 141 I CA -0.586 60.605 61.300 -0.181 0.000 1.129 141 I CB -0.671 37.078 38.000 -0.418 0.000 1.218 141 I HN 0.045 nan 8.210 nan 0.000 0.456 142 G N 1.226 109.975 108.800 -0.086 0.000 2.621 142 G HA2 0.350 4.311 3.960 0.002 0.000 0.271 142 G HA3 0.350 4.311 3.960 0.002 0.000 0.271 142 G C -0.603 174.245 174.900 -0.088 0.000 1.236 142 G CA -0.099 44.949 45.100 -0.087 0.000 0.958 142 G HN 0.553 nan 8.290 nan 0.000 0.512 143 D N -2.176 118.146 120.400 -0.130 0.000 2.383 143 D HA 0.533 5.175 4.640 0.002 0.000 0.248 143 D C -0.936 175.452 176.300 0.148 0.000 1.170 143 D CA -0.611 53.324 54.000 -0.109 0.000 0.977 143 D CB 1.228 41.761 40.800 -0.444 0.000 1.120 143 D HN 0.198 nan 8.370 nan 0.000 0.481 144 F N -0.193 119.787 119.950 0.050 0.000 2.604 144 F HA 0.288 4.816 4.527 0.001 0.000 0.316 144 F C -0.764 175.118 175.800 0.136 0.000 1.136 144 F CA -0.920 57.126 58.000 0.078 0.000 0.989 144 F CB 1.128 40.156 39.000 0.047 0.000 1.258 144 F HN 0.387 nan 8.300 nan 0.000 0.451 145 N N 3.248 121.585 118.700 -0.604 0.000 2.727 145 N HA -0.290 4.451 4.740 0.002 0.000 0.249 145 N C -0.842 174.601 175.510 -0.113 0.000 1.048 145 N CA 1.071 53.859 53.050 -0.437 0.000 0.714 145 N CB -0.845 37.314 38.487 -0.547 0.000 0.959 145 N HN 0.722 nan 8.380 nan 0.000 0.544 146 W N 1.461 122.628 121.300 -0.221 0.000 2.322 146 W HA 0.095 4.756 4.660 0.001 0.000 0.328 146 W C -1.206 175.146 176.519 -0.277 0.000 1.395 146 W CA -1.083 56.148 57.345 -0.190 0.000 1.267 146 W CB 0.720 30.130 29.460 -0.084 0.000 1.259 146 W HN 0.166 nan 8.180 nan 0.000 0.560 147 P HA 0.035 nan 4.420 nan 0.000 0.249 147 P C -0.499 176.239 177.300 -0.937 0.000 1.229 147 P CA 0.507 63.064 63.100 -0.905 0.000 0.788 147 P CB 0.120 31.161 31.700 -1.099 0.000 1.072 148 F N -0.112 119.468 119.950 -0.617 0.000 2.458 148 F HA 0.424 4.952 4.527 0.002 0.000 0.330 148 F C 1.478 177.286 175.800 0.014 0.000 1.082 148 F CA -1.045 56.788 58.000 -0.280 0.000 0.995 148 F CB 0.586 39.423 39.000 -0.273 0.000 1.170 148 F HN -0.325 nan 8.300 nan 0.000 0.478 149 T N 0.000 114.682 114.554 0.213 0.000 3.816 149 T HA 0.000 4.351 4.350 0.002 0.000 0.228 149 T CA 0.000 62.198 62.100 0.163 0.000 1.349 149 T CB 0.000 68.919 68.868 0.086 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658