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 1fik_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGVL DATA SEQUENCE VGKDRSSFYV NGLTLGGQKC SVIRDSLLQD GEFSMDLRTK STGGAPTFNV DATA SEQUENCE TVTKTDKTLV LLMGKEGVHG GLINKKCYEM ASHLRRSQY 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 0.000 177.117 177.584 -0.779 0.000 1.274 1 A CA 0.000 51.748 52.037 -0.483 0.000 0.836 1 A CB 0.000 18.869 19.000 -0.219 0.000 0.831 2 G N -1.321 107.213 108.800 -0.443 0.000 2.369 2 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.286 2 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.286 2 G C 0.361 175.091 174.900 -0.284 0.000 0.938 2 G CA 1.114 46.029 45.100 -0.308 0.000 1.271 2 G HN 1.180 nan 8.290 nan 0.000 0.488 3 W N -0.575 120.823 121.300 0.162 0.000 2.937 3 W HA 0.109 4.769 4.660 -0.000 0.000 0.245 3 W C 2.104 178.786 176.519 0.272 0.000 1.306 3 W CA 0.334 57.864 57.345 0.309 0.000 1.470 3 W CB 0.034 29.629 29.460 0.225 0.000 1.132 3 W HN 0.496 nan 8.180 nan 0.000 0.675 4 N N 0.236 119.085 118.700 0.248 0.000 2.376 4 N HA -0.033 4.707 4.740 -0.000 0.000 0.177 4 N C 1.980 177.504 175.510 0.024 0.000 1.024 4 N CA 0.990 54.126 53.050 0.144 0.000 0.893 4 N CB -0.284 38.251 38.487 0.081 0.000 0.980 4 N HN 0.052 nan 8.380 nan 0.000 0.439 5 A N 0.136 122.873 122.820 -0.139 0.000 1.972 5 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 5 A C 1.363 178.710 177.584 -0.395 0.000 1.169 5 A CA 1.214 53.049 52.037 -0.337 0.000 0.635 5 A CB -0.768 17.883 19.000 -0.582 0.000 0.810 5 A HN 0.366 nan 8.150 nan 0.000 0.446 6 Y N -0.488 119.841 120.300 0.049 0.000 2.337 6 Y HA -0.045 4.505 4.550 -0.000 0.000 0.293 6 Y C 2.185 178.126 175.900 0.069 0.000 1.123 6 Y CA 0.427 58.566 58.100 0.067 0.000 1.201 6 Y CB -0.221 38.342 38.460 0.172 0.000 1.011 6 Y HN 0.178 nan 8.280 nan 0.000 0.545 7 I N 0.173 120.859 120.570 0.193 0.000 2.233 7 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 7 I C 1.693 177.851 176.117 0.068 0.000 1.093 7 I CA 1.234 62.618 61.300 0.140 0.000 1.380 7 I CB -1.169 36.913 38.000 0.138 0.000 1.067 7 I HN 0.196 nan 8.210 nan 0.000 0.413 8 D N 1.018 121.434 120.400 0.026 0.000 2.104 8 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 8 D C 1.951 178.242 176.300 -0.015 0.000 0.994 8 D CA 1.067 55.064 54.000 -0.005 0.000 0.830 8 D CB -0.450 40.330 40.800 -0.034 0.000 0.959 8 D HN 0.331 nan 8.370 nan 0.000 0.452 9 N N 0.471 119.149 118.700 -0.037 0.000 2.069 9 N HA -0.111 4.628 4.740 -0.000 0.000 0.191 9 N C 2.137 177.649 175.510 0.003 0.000 1.031 9 N CA 0.574 53.602 53.050 -0.036 0.000 0.852 9 N CB -0.284 38.159 38.487 -0.073 0.000 1.018 9 N HN 0.217 nan 8.380 nan 0.000 0.423 10 L N 0.567 121.809 121.223 0.033 0.000 2.079 10 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 10 L C 2.283 179.177 176.870 0.039 0.000 1.081 10 L CA 0.936 55.807 54.840 0.052 0.000 0.752 10 L CB -0.166 41.943 42.059 0.084 0.000 0.896 10 L HN 0.194 nan 8.230 nan 0.000 0.433 11 M N -1.427 118.190 119.600 0.029 0.000 2.435 11 M HA 0.047 4.527 4.480 -0.000 0.000 0.265 11 M C 2.550 178.854 176.300 0.007 0.000 1.104 11 M CA 1.076 56.386 55.300 0.017 0.000 1.140 11 M CB -1.091 31.518 32.600 0.014 0.000 1.372 11 M HN 0.216 nan 8.290 nan 0.000 0.456 12 A N 0.838 123.659 122.820 0.002 0.000 2.009 12 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 12 A C 1.956 179.541 177.584 0.001 0.000 1.175 12 A CA 2.387 54.422 52.037 -0.003 0.000 0.651 12 A CB -0.914 18.081 19.000 -0.009 0.000 0.815 12 A HN 0.403 nan 8.150 nan 0.000 0.459 13 D N -1.827 118.577 120.400 0.007 0.000 2.104 13 D HA 0.030 4.670 4.640 -0.000 0.000 0.194 13 D C 1.706 178.012 176.300 0.009 0.000 0.994 13 D CA 2.351 56.358 54.000 0.011 0.000 0.830 13 D CB -0.299 40.512 40.800 0.020 0.000 0.959 13 D HN 0.716 nan 8.370 nan 0.000 0.452 14 G N -1.467 107.337 108.800 0.005 0.000 2.213 14 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.236 14 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.236 14 G C 1.198 176.099 174.900 0.001 0.000 0.991 14 G CA 1.235 46.335 45.100 0.000 0.000 0.629 14 G HN 0.489 nan 8.290 nan 0.000 0.517 15 T N -2.494 112.066 114.554 0.011 0.000 3.118 15 T HA 0.384 4.734 4.350 -0.000 0.000 0.260 15 T C 0.958 175.664 174.700 0.010 0.000 1.139 15 T CA 0.955 63.066 62.100 0.018 0.000 1.085 15 T CB -0.019 68.869 68.868 0.034 0.000 0.934 15 T HN 0.655 nan 8.240 nan 0.000 0.518 16 C N 2.106 121.406 119.300 -0.001 0.000 2.493 16 C HA 0.552 5.012 4.460 -0.000 0.000 0.326 16 C C 1.455 176.412 174.990 -0.055 0.000 1.200 16 C CA -0.843 58.166 59.018 -0.014 0.000 1.739 16 C CB 1.902 29.652 27.740 0.016 0.000 2.300 16 C HN 0.681 nan 8.230 nan 0.000 0.500 17 Q N 0.464 120.195 119.800 -0.115 0.000 2.317 17 Q HA 0.306 4.646 4.340 -0.000 0.000 0.220 17 Q C -0.537 175.358 176.000 -0.175 0.000 0.873 17 Q CA 0.368 56.072 55.803 -0.166 0.000 0.936 17 Q CB 0.753 29.318 28.738 -0.289 0.000 1.105 17 Q HN 0.676 nan 8.270 nan 0.000 0.520 18 D N -0.213 120.092 120.400 -0.158 0.000 2.736 18 D HA 0.688 5.328 4.640 -0.000 0.000 0.223 18 D C -1.860 174.482 176.300 0.071 0.000 1.231 18 D CA -0.383 53.518 54.000 -0.166 0.000 0.818 18 D CB 2.405 42.873 40.800 -0.552 0.000 1.587 18 D HN 0.229 nan 8.370 nan 0.000 0.463 19 A N 0.719 123.661 122.820 0.202 0.000 2.594 19 A HA 0.952 5.271 4.320 -0.000 0.000 0.295 19 A C -1.649 176.112 177.584 0.295 0.000 1.071 19 A CA -0.027 52.181 52.037 0.286 0.000 0.685 19 A CB 1.717 20.810 19.000 0.155 0.000 1.285 19 A HN 0.959 nan 8.150 nan 0.000 0.405 20 A N 0.514 123.441 122.820 0.179 0.000 2.594 20 A HA 0.693 5.013 4.320 -0.000 0.000 0.296 20 A C -1.597 175.967 177.584 -0.033 0.000 1.061 20 A CA -0.291 51.799 52.037 0.088 0.000 0.689 20 A CB 0.719 19.761 19.000 0.070 0.000 1.280 20 A HN 0.952 nan 8.150 nan 0.000 0.406 21 I N 2.029 122.576 120.570 -0.038 0.000 2.382 21 I HA 0.450 4.620 4.170 -0.000 0.000 0.285 21 I C -0.837 175.062 176.117 -0.364 0.000 1.007 21 I CA -0.739 60.452 61.300 -0.181 0.000 1.142 21 I CB 1.738 39.675 38.000 -0.105 0.000 1.289 21 I HN 0.359 nan 8.210 nan 0.000 0.453 22 V N 5.283 124.904 119.914 -0.487 0.000 2.448 22 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 22 V C 0.616 176.181 176.094 -0.881 0.000 1.025 22 V CA -0.668 61.279 62.300 -0.588 0.000 0.859 22 V CB 1.671 33.293 31.823 -0.334 0.000 0.988 22 V HN 0.814 nan 8.190 nan 0.000 0.431 23 G N 2.741 110.733 108.800 -1.347 0.000 2.353 23 G HA2 0.413 4.373 3.960 -0.000 0.000 0.284 23 G HA3 0.413 4.373 3.960 -0.000 0.000 0.284 23 G C -0.234 174.458 174.900 -0.348 0.000 1.172 23 G CA -0.223 44.195 45.100 -1.136 0.000 0.854 23 G HN 0.982 nan 8.290 nan 0.000 0.485 24 Y N -0.125 119.991 120.300 -0.308 0.000 2.584 24 Y HA 0.511 5.061 4.550 -0.000 0.000 0.254 24 Y C 0.388 176.239 175.900 -0.082 0.000 1.177 24 Y CA -1.273 56.727 58.100 -0.167 0.000 1.216 24 Y CB 0.274 38.638 38.460 -0.160 0.000 1.172 24 Y HN 0.043 nan 8.280 nan 0.000 0.529 25 K N 2.551 122.717 120.400 -0.389 0.000 2.234 25 K HA 0.214 4.534 4.320 -0.000 0.000 0.277 25 K C -0.157 176.394 176.600 -0.081 0.000 1.038 25 K CA 0.190 56.316 56.287 -0.269 0.000 0.888 25 K CB 0.993 33.304 32.500 -0.316 0.000 1.091 25 K HN 0.407 nan 8.250 nan 0.000 0.467 26 D N 0.432 120.810 120.400 -0.038 0.000 4.195 26 D HA -0.193 4.447 4.640 -0.000 0.000 0.198 26 D C -0.322 175.986 176.300 0.013 0.000 1.063 26 D CA 2.056 56.053 54.000 -0.006 0.000 2.321 26 D CB -0.942 39.855 40.800 -0.006 0.000 1.163 26 D HN 0.564 nan 8.370 nan 0.000 0.415 27 S N 1.611 117.324 115.700 0.022 0.000 2.532 27 S HA 0.625 5.095 4.470 -0.000 0.000 0.256 27 S C -2.837 171.792 174.600 0.047 0.000 1.298 27 S CA -1.216 57.005 58.200 0.035 0.000 1.166 27 S CB 2.142 65.365 63.200 0.038 0.000 1.022 27 S HN -0.012 nan 8.310 nan 0.000 0.480 28 P HA 0.285 nan 4.420 nan 0.000 0.265 28 P C -0.283 177.038 177.300 0.035 0.000 1.187 28 P CA 0.349 63.463 63.100 0.023 0.000 0.766 28 P CB 0.504 32.216 31.700 0.020 0.000 0.820 29 S N 1.551 117.262 115.700 0.020 0.000 2.542 29 S HA 0.297 4.767 4.470 -0.000 0.000 0.276 29 S C -1.144 173.472 174.600 0.026 0.000 1.148 29 S CA -0.810 57.436 58.200 0.076 0.000 0.886 29 S CB 0.664 63.969 63.200 0.176 0.000 1.109 29 S HN 0.056 nan 8.310 nan 0.000 0.458 30 V N 5.532 125.475 119.914 0.048 0.000 2.521 30 V HA 0.174 4.294 4.120 -0.000 0.000 0.286 30 V C 0.559 176.772 176.094 0.198 0.000 1.034 30 V CA 0.175 62.488 62.300 0.022 0.000 1.045 30 V CB 0.373 32.223 31.823 0.044 0.000 0.974 30 V HN 0.964 nan 8.190 nan 0.000 0.480 31 W N 2.979 124.214 121.300 -0.108 0.000 2.762 31 W HA 0.558 5.218 4.660 -0.000 0.000 0.265 31 W C 0.715 177.232 176.519 -0.003 0.000 1.263 31 W CA 0.161 57.431 57.345 -0.125 0.000 1.411 31 W CB -0.133 29.086 29.460 -0.402 0.000 1.065 31 W HN 0.636 nan 8.180 nan 0.000 0.609 32 A N -0.441 122.516 122.820 0.228 0.000 2.540 32 A HA 0.794 5.114 4.320 -0.000 0.000 0.297 32 A C -1.219 176.454 177.584 0.148 0.000 1.056 32 A CA -0.006 52.162 52.037 0.217 0.000 0.700 32 A CB 0.844 20.032 19.000 0.313 0.000 1.280 32 A HN 0.195 nan 8.150 nan 0.000 0.398 33 A N 0.547 123.449 122.820 0.137 0.000 2.586 33 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 33 A C -1.156 176.488 177.584 0.100 0.000 1.086 33 A CA -0.442 51.671 52.037 0.128 0.000 0.665 33 A CB 0.638 19.715 19.000 0.129 0.000 1.279 33 A HN 1.647 nan 8.150 nan 0.000 0.423 34 V N 2.532 122.498 119.914 0.087 0.000 2.508 34 V HA 0.327 4.447 4.120 -0.000 0.000 0.281 34 V C -2.108 174.001 176.094 0.026 0.000 1.041 34 V CA -0.879 61.447 62.300 0.043 0.000 1.016 34 V CB 0.743 32.574 31.823 0.012 0.000 0.984 34 V HN 0.708 nan 8.190 nan 0.000 0.478 35 P HA 0.285 nan 4.420 nan 0.000 0.271 35 P C 0.934 178.231 177.300 -0.004 0.000 1.220 35 P CA 0.877 63.987 63.100 0.016 0.000 0.768 35 P CB 0.819 32.529 31.700 0.017 0.000 0.848 36 G N 1.532 110.328 108.800 -0.006 0.000 2.199 36 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 36 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 36 G C 0.646 175.520 174.900 -0.043 0.000 0.982 36 G CA 0.201 45.289 45.100 -0.020 0.000 0.632 36 G HN 0.484 nan 8.290 nan 0.000 0.529 37 K N -0.382 119.982 120.400 -0.060 0.000 2.958 37 K HA 0.569 4.889 4.320 -0.000 0.000 0.304 37 K C 1.714 178.243 176.600 -0.119 0.000 0.995 37 K CA 0.607 56.823 56.287 -0.118 0.000 1.492 37 K CB -1.007 31.386 32.500 -0.178 0.000 1.842 37 K HN 0.287 nan 8.250 nan 0.000 0.725 38 T N -1.088 113.343 114.554 -0.205 0.000 2.969 38 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 38 T C 1.230 175.924 174.700 -0.011 0.000 1.021 38 T CA -0.039 61.979 62.100 -0.138 0.000 1.003 38 T CB -0.021 68.737 68.868 -0.184 0.000 1.040 38 T HN 0.142 nan 8.240 nan 0.000 0.492 39 F N 1.205 121.142 119.950 -0.021 0.000 2.367 39 F HA 0.288 4.815 4.527 0.000 0.000 0.298 39 F C 2.382 178.174 175.800 -0.013 0.000 1.094 39 F CA -0.315 57.672 58.000 -0.021 0.000 1.409 39 F CB -1.060 37.925 39.000 -0.026 0.000 1.064 39 F HN 0.110 nan 8.300 nan 0.000 0.528 40 V N 0.863 120.873 119.914 0.161 0.000 3.186 40 V HA -0.169 3.951 4.120 -0.000 0.000 0.270 40 V C 1.019 177.160 176.094 0.077 0.000 1.149 40 V CA 1.529 63.890 62.300 0.101 0.000 1.160 40 V CB -0.642 31.221 31.823 0.067 0.000 0.758 40 V HN 0.299 nan 8.190 nan 0.000 0.516 41 N N -0.136 118.612 118.700 0.080 0.000 2.234 41 N HA 0.318 5.058 4.740 -0.000 0.000 0.227 41 N C 0.189 175.737 175.510 0.063 0.000 1.151 41 N CA -0.086 52.999 53.050 0.059 0.000 0.865 41 N CB 0.506 39.019 38.487 0.044 0.000 1.066 41 N HN 0.404 nan 8.380 nan 0.000 0.515 42 I N 1.300 121.914 120.570 0.073 0.000 2.836 42 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 42 I C 0.902 177.035 176.117 0.027 0.000 1.174 42 I CA 0.285 61.614 61.300 0.047 0.000 1.405 42 I CB 0.690 38.698 38.000 0.013 0.000 1.385 42 I HN 0.046 nan 8.210 nan 0.000 0.594 43 T N 1.133 115.698 114.554 0.018 0.000 2.908 43 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 43 T C -2.161 172.545 174.700 0.010 0.000 1.034 43 T CA -1.990 60.120 62.100 0.018 0.000 1.010 43 T CB 1.898 70.779 68.868 0.022 0.000 1.068 43 T HN 0.232 nan 8.240 nan 0.000 0.481 44 P HA -0.100 nan 4.420 nan 0.000 0.217 44 P C 1.634 178.943 177.300 0.015 0.000 1.148 44 P CA 1.567 64.676 63.100 0.015 0.000 0.828 44 P CB -0.196 31.517 31.700 0.022 0.000 0.783 45 A N -0.191 122.640 122.820 0.017 0.000 1.902 45 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 45 A C 2.137 179.733 177.584 0.019 0.000 1.181 45 A CA 1.810 53.859 52.037 0.020 0.000 0.623 45 A CB -1.173 17.839 19.000 0.021 0.000 0.818 45 A HN 0.188 nan 8.150 nan 0.000 0.443 46 E N -0.453 119.755 120.200 0.013 0.000 2.072 46 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 46 E C 1.929 178.523 176.600 -0.010 0.000 0.985 46 E CA 1.130 57.535 56.400 0.007 0.000 0.801 46 E CB -0.279 29.422 29.700 0.003 0.000 0.750 46 E HN 0.337 nan 8.360 nan 0.000 0.452 47 V N 1.077 120.978 119.914 -0.022 0.000 2.380 47 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 47 V C 2.308 178.392 176.094 -0.018 0.000 1.063 47 V CA 2.026 64.300 62.300 -0.042 0.000 1.055 47 V CB -1.067 30.739 31.823 -0.029 0.000 0.657 47 V HN 0.460 nan 8.190 nan 0.000 0.455 48 G N -0.361 108.445 108.800 0.010 0.000 2.442 48 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.219 48 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.219 48 G C 1.609 176.532 174.900 0.037 0.000 1.141 48 G CA 1.257 46.373 45.100 0.026 0.000 0.763 48 G HN 0.433 nan 8.290 nan 0.000 0.554 49 V N 0.688 120.633 119.914 0.052 0.000 2.453 49 V HA -0.032 4.088 4.120 -0.000 0.000 0.247 49 V C 2.844 179.046 176.094 0.180 0.000 1.048 49 V CA 0.982 63.353 62.300 0.120 0.000 1.049 49 V CB -0.343 31.565 31.823 0.141 0.000 0.672 49 V HN 0.318 nan 8.190 nan 0.000 0.457 50 L N 0.648 121.897 121.223 0.044 0.000 1.970 50 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 50 L C 2.443 179.298 176.870 -0.025 0.000 1.071 50 L CA 2.097 56.909 54.840 -0.047 0.000 0.751 50 L CB -0.602 41.370 42.059 -0.145 0.000 0.889 50 L HN 0.443 nan 8.230 nan 0.000 0.432 51 V N -2.638 117.233 119.914 -0.071 0.000 3.461 51 V HA 0.189 4.309 4.120 -0.000 0.000 0.267 51 V C 1.340 177.435 176.094 0.001 0.000 1.186 51 V CA 0.164 62.405 62.300 -0.097 0.000 1.154 51 V CB -1.828 29.884 31.823 -0.185 0.000 0.802 51 V HN 0.282 nan 8.190 nan 0.000 0.474 52 G N 1.914 110.742 108.800 0.047 0.000 2.707 52 G HA2 0.078 4.038 3.960 -0.000 0.000 0.231 52 G HA3 0.078 4.038 3.960 -0.000 0.000 0.231 52 G C 0.983 175.898 174.900 0.025 0.000 1.246 52 G CA 0.443 45.569 45.100 0.044 0.000 0.852 52 G HN 0.566 nan 8.290 nan 0.000 0.584 53 K N 0.528 120.925 120.400 -0.004 0.000 2.186 53 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 53 K C 0.533 177.095 176.600 -0.063 0.000 1.052 53 K CA 0.881 57.157 56.287 -0.019 0.000 0.965 53 K CB -0.204 32.288 32.500 -0.013 0.000 0.746 53 K HN 0.480 nan 8.250 nan 0.000 0.457 54 D N 1.341 121.676 120.400 -0.108 0.000 2.339 54 D HA 0.108 4.748 4.640 -0.000 0.000 0.241 54 D C 0.083 176.143 176.300 -0.400 0.000 1.183 54 D CA -0.375 53.512 54.000 -0.189 0.000 0.859 54 D CB 0.681 41.378 40.800 -0.172 0.000 1.067 54 D HN 0.084 nan 8.370 nan 0.000 0.484 55 R N 2.632 122.902 120.500 -0.384 0.000 2.543 55 R HA 0.097 4.437 4.340 -0.000 0.000 0.323 55 R C 1.354 177.373 176.300 -0.468 0.000 1.002 55 R CA 0.092 55.814 56.100 -0.629 0.000 1.106 55 R CB 0.361 30.571 30.300 -0.150 0.000 1.280 55 R HN 0.463 nan 8.270 nan 0.000 0.549 56 S N 0.338 115.847 115.700 -0.317 0.000 2.377 56 S HA -0.055 4.415 4.470 -0.000 0.000 0.223 56 S C 1.816 176.341 174.600 -0.125 0.000 1.030 56 S CA 0.818 58.933 58.200 -0.141 0.000 0.970 56 S CB -0.108 63.041 63.200 -0.085 0.000 0.830 56 S HN 0.060 nan 8.310 nan 0.000 0.473 57 S N 1.314 116.881 115.700 -0.222 0.000 2.584 57 S HA 0.114 4.584 4.470 -0.000 0.000 0.240 57 S C 0.904 175.531 174.600 0.045 0.000 0.975 57 S CA 0.577 58.717 58.200 -0.099 0.000 0.949 57 S CB -0.581 62.545 63.200 -0.123 0.000 0.761 57 S HN 0.445 nan 8.310 nan 0.000 0.536 58 F N 0.820 120.762 119.950 -0.013 0.000 2.012 58 F HA 0.045 4.572 4.527 0.000 0.000 0.289 58 F C 2.021 177.806 175.800 -0.026 0.000 1.185 58 F CA 0.122 58.084 58.000 -0.063 0.000 1.149 58 F CB -1.696 37.209 39.000 -0.159 0.000 0.994 58 F HN 0.128 nan 8.300 nan 0.000 0.481 59 Y N 0.734 121.157 120.300 0.205 0.000 2.173 59 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 59 Y C 2.476 178.422 175.900 0.077 0.000 1.192 59 Y CA 2.034 60.197 58.100 0.106 0.000 1.176 59 Y CB -1.225 37.276 38.460 0.068 0.000 0.969 59 Y HN 0.002 nan 8.280 nan 0.000 0.519 60 V N -2.929 117.119 119.914 0.223 0.000 2.500 60 V HA -0.036 4.084 4.120 -0.000 0.000 0.243 60 V C 1.089 177.246 176.094 0.105 0.000 1.039 60 V CA 1.846 64.227 62.300 0.134 0.000 1.053 60 V CB -0.487 31.390 31.823 0.090 0.000 0.695 60 V HN 0.304 nan 8.190 nan 0.000 0.463 61 N N 0.222 118.987 118.700 0.109 0.000 2.184 61 N HA 0.493 5.233 4.740 -0.000 0.000 0.206 61 N C 0.954 176.527 175.510 0.105 0.000 1.151 61 N CA 0.541 53.644 53.050 0.089 0.000 0.878 61 N CB 1.362 39.889 38.487 0.067 0.000 1.014 61 N HN 0.730 nan 8.380 nan 0.000 0.512 62 G N 1.202 110.086 108.800 0.140 0.000 2.498 62 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.245 62 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.245 62 G C -0.751 174.228 174.900 0.132 0.000 1.204 62 G CA 0.037 45.199 45.100 0.103 0.000 0.933 62 G HN 0.513 nan 8.290 nan 0.000 0.574 63 L N -4.567 116.689 121.223 0.055 0.000 3.199 63 L HA 0.839 5.179 4.340 -0.000 0.000 0.300 63 L C -0.161 176.719 176.870 0.016 0.000 0.915 63 L CA 0.337 55.206 54.840 0.047 0.000 1.051 63 L CB 1.109 43.150 42.059 -0.029 0.000 1.631 63 L HN 2.296 nan 8.230 nan 0.000 0.369 64 T N -1.239 113.324 114.554 0.015 0.000 2.883 64 T HA 0.881 5.231 4.350 -0.000 0.000 0.296 64 T C -1.140 173.575 174.700 0.024 0.000 1.117 64 T CA -0.727 61.388 62.100 0.025 0.000 1.006 64 T CB 1.760 70.649 68.868 0.036 0.000 1.191 64 T HN 0.869 nan 8.240 nan 0.000 0.508 65 L N 1.457 122.717 121.223 0.061 0.000 2.555 65 L HA 0.608 4.948 4.340 -0.000 0.000 0.264 65 L C 0.929 177.885 176.870 0.143 0.000 0.972 65 L CA -0.609 54.288 54.840 0.096 0.000 0.876 65 L CB 1.527 43.683 42.059 0.161 0.000 1.216 65 L HN 1.264 nan 8.230 nan 0.000 0.415 66 G N 1.455 110.319 108.800 0.107 0.000 2.176 66 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.252 66 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.252 66 G C 0.943 175.880 174.900 0.061 0.000 1.024 66 G CA 0.476 45.633 45.100 0.096 0.000 0.755 66 G HN 1.446 nan 8.290 nan 0.000 0.507 67 G N -1.571 107.260 108.800 0.052 0.000 2.179 67 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.260 67 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.260 67 G C 0.384 175.307 174.900 0.040 0.000 0.977 67 G CA 1.239 46.362 45.100 0.040 0.000 0.641 67 G HN 1.864 nan 8.290 nan 0.000 0.533 68 Q N 0.761 120.591 119.800 0.050 0.000 2.314 68 Q HA 0.620 4.960 4.340 -0.000 0.000 0.257 68 Q C 0.428 176.459 176.000 0.052 0.000 0.975 68 Q CA -0.419 55.413 55.803 0.050 0.000 0.933 68 Q CB 0.718 29.490 28.738 0.056 0.000 1.195 68 Q HN 0.347 nan 8.270 nan 0.000 0.426 69 K N 2.418 122.843 120.400 0.042 0.000 2.414 69 K HA 0.296 4.616 4.320 -0.000 0.000 0.272 69 K C -1.190 175.433 176.600 0.038 0.000 0.993 69 K CA 0.045 56.354 56.287 0.037 0.000 0.964 69 K CB 0.390 32.908 32.500 0.031 0.000 0.925 69 K HN 0.809 nan 8.250 nan 0.000 0.487 70 C N 1.021 120.337 119.300 0.027 0.000 3.236 70 C HA 0.598 5.058 4.460 -0.000 0.000 0.312 70 C C -0.661 174.332 174.990 0.005 0.000 1.374 70 C CA -0.821 58.208 59.018 0.018 0.000 1.455 70 C CB 2.100 29.844 27.740 0.007 0.000 1.834 70 C HN 0.807 nan 8.230 nan 0.000 0.460 71 S N 0.095 115.794 115.700 -0.001 0.000 2.536 71 S HA 0.781 5.251 4.470 -0.000 0.000 0.298 71 S C -1.162 173.419 174.600 -0.031 0.000 1.083 71 S CA -0.320 57.882 58.200 0.003 0.000 0.995 71 S CB 1.216 64.428 63.200 0.019 0.000 1.058 71 S HN 0.501 nan 8.310 nan 0.000 0.488 72 V N 6.152 126.039 119.914 -0.045 0.000 2.370 72 V HA 0.351 4.471 4.120 -0.000 0.000 0.283 72 V C 0.475 176.536 176.094 -0.056 0.000 1.023 72 V CA -0.487 61.736 62.300 -0.128 0.000 0.857 72 V CB 1.291 32.951 31.823 -0.272 0.000 0.985 72 V HN 0.843 nan 8.190 nan 0.000 0.443 73 I N 3.447 124.002 120.570 -0.026 0.000 2.731 73 I HA 0.262 4.432 4.170 -0.000 0.000 0.260 73 I C 0.959 177.148 176.117 0.120 0.000 1.138 73 I CA 0.949 62.302 61.300 0.088 0.000 1.461 73 I CB -0.237 37.798 38.000 0.059 0.000 1.128 73 I HN 0.551 nan 8.210 nan 0.000 0.438 74 R N 0.568 121.046 120.500 -0.037 0.000 2.626 74 R HA 0.381 4.721 4.340 -0.000 0.000 0.274 74 R C -1.483 174.734 176.300 -0.137 0.000 1.031 74 R CA -0.594 55.485 56.100 -0.035 0.000 0.898 74 R CB 2.396 32.710 30.300 0.023 0.000 1.222 74 R HN -0.130 nan 8.270 nan 0.000 0.455 75 D N 0.405 120.725 120.400 -0.133 0.000 2.402 75 D HA 0.256 4.896 4.640 -0.000 0.000 0.252 75 D C -0.770 175.506 176.300 -0.041 0.000 1.294 75 D CA -0.280 53.651 54.000 -0.115 0.000 0.948 75 D CB 1.366 42.084 40.800 -0.137 0.000 1.202 75 D HN 0.373 nan 8.370 nan 0.000 0.561 76 S N 3.784 119.463 115.700 -0.035 0.000 2.843 76 S HA 0.076 4.546 4.470 -0.000 0.000 0.249 76 S C 1.529 176.106 174.600 -0.037 0.000 1.047 76 S CA -0.492 57.682 58.200 -0.042 0.000 1.042 76 S CB 0.205 63.377 63.200 -0.047 0.000 0.936 76 S HN 0.544 nan 8.310 nan 0.000 0.531 77 L N 1.446 122.663 121.223 -0.010 0.000 2.013 77 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 77 L C 1.494 178.429 176.870 0.109 0.000 1.073 77 L CA 2.134 56.990 54.840 0.026 0.000 0.753 77 L CB -0.497 41.543 42.059 -0.031 0.000 0.890 77 L HN 0.452 nan 8.230 nan 0.000 0.432 78 L N -1.325 119.937 121.223 0.064 0.000 2.416 78 L HA 0.030 4.370 4.340 -0.000 0.000 0.216 78 L C 0.996 177.878 176.870 0.020 0.000 1.098 78 L CA -0.182 54.728 54.840 0.117 0.000 0.840 78 L CB -0.185 41.918 42.059 0.072 0.000 0.981 78 L HN 0.273 nan 8.230 nan 0.000 0.462 79 Q N 1.548 121.277 119.800 -0.119 0.000 2.330 79 Q HA 0.043 4.383 4.340 -0.000 0.000 0.279 79 Q C -0.740 174.842 176.000 -0.697 0.000 1.024 79 Q CA -0.102 55.554 55.803 -0.245 0.000 0.900 79 Q CB 0.501 29.139 28.738 -0.167 0.000 1.221 79 Q HN 0.195 nan 8.270 nan 0.000 0.396 80 D N 0.199 120.205 120.400 -0.656 0.000 2.360 80 D HA 0.303 4.943 4.640 -0.000 0.000 0.242 80 D C 1.186 177.083 176.300 -0.671 0.000 1.184 80 D CA 0.911 54.295 54.000 -1.027 0.000 0.930 80 D CB 0.500 41.168 40.800 -0.220 0.000 1.161 80 D HN 0.708 nan 8.370 nan 0.000 0.447 81 G N -0.338 108.197 108.800 -0.440 0.000 2.396 81 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.242 81 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.242 81 G C 1.066 175.969 174.900 0.004 0.000 1.069 81 G CA 0.403 45.452 45.100 -0.086 0.000 0.633 81 G HN 0.510 nan 8.290 nan 0.000 0.517 82 E N -1.214 118.874 120.200 -0.187 0.000 2.176 82 E HA 0.374 4.724 4.350 -0.000 0.000 0.194 82 E C 0.945 177.644 176.600 0.165 0.000 0.947 82 E CA 0.375 56.813 56.400 0.064 0.000 0.960 82 E CB 0.135 29.821 29.700 -0.023 0.000 1.002 82 E HN 0.581 nan 8.360 nan 0.000 0.479 83 F N 0.912 120.899 119.950 0.062 0.000 3.080 83 F HA -0.227 4.300 4.527 -0.000 0.000 0.292 83 F C 0.111 175.912 175.800 0.002 0.000 0.891 83 F CA 0.736 58.741 58.000 0.008 0.000 1.086 83 F CB -2.147 36.840 39.000 -0.021 0.000 1.095 83 F HN -0.095 nan 8.300 nan 0.000 0.633 84 S N -0.502 115.284 115.700 0.144 0.000 2.569 84 S HA 0.877 5.347 4.470 -0.000 0.000 0.280 84 S C -0.691 173.916 174.600 0.012 0.000 1.111 84 S CA -0.880 57.374 58.200 0.090 0.000 0.887 84 S CB 3.063 66.360 63.200 0.161 0.000 1.095 84 S HN 0.384 nan 8.310 nan 0.000 0.476 85 M N 2.127 121.709 119.600 -0.031 0.000 2.327 85 M HA 0.521 5.001 4.480 -0.000 0.000 0.298 85 M C -2.258 174.001 176.300 -0.070 0.000 1.065 85 M CA -0.297 54.953 55.300 -0.084 0.000 0.916 85 M CB 1.772 34.279 32.600 -0.155 0.000 1.630 85 M HN 0.697 nan 8.290 nan 0.000 0.442 86 D N 5.632 125.994 120.400 -0.064 0.000 2.344 86 D HA 0.594 5.234 4.640 -0.000 0.000 0.239 86 D C -1.024 175.248 176.300 -0.047 0.000 1.064 86 D CA -0.019 53.962 54.000 -0.032 0.000 0.829 86 D CB 1.662 42.460 40.800 -0.003 0.000 1.129 86 D HN 0.432 nan 8.370 nan 0.000 0.506 87 L N 1.377 122.584 121.223 -0.028 0.000 2.235 87 L HA 0.616 4.956 4.340 -0.000 0.000 0.260 87 L C 0.265 177.147 176.870 0.021 0.000 1.025 87 L CA -0.902 53.923 54.840 -0.025 0.000 0.836 87 L CB 1.497 43.531 42.059 -0.042 0.000 1.395 87 L HN 0.037 nan 8.230 nan 0.000 0.443 88 R N -0.523 119.991 120.500 0.023 0.000 2.538 88 R HA 0.481 4.821 4.340 -0.000 0.000 0.292 88 R C -0.919 175.404 176.300 0.038 0.000 1.008 88 R CA -0.674 55.447 56.100 0.034 0.000 0.896 88 R CB 2.021 32.327 30.300 0.012 0.000 1.187 88 R HN 0.815 nan 8.270 nan 0.000 0.440 89 T N -0.214 114.381 114.554 0.069 0.000 2.855 89 T HA 0.072 4.422 4.350 -0.000 0.000 0.322 89 T C 0.297 175.005 174.700 0.013 0.000 1.088 89 T CA -0.365 61.778 62.100 0.071 0.000 1.104 89 T CB 0.766 69.724 68.868 0.151 0.000 0.996 89 T HN 0.232 nan 8.240 nan 0.000 0.549 90 K N 1.384 121.795 120.400 0.019 0.000 2.263 90 K HA 0.574 4.894 4.320 -0.000 0.000 0.272 90 K C -0.677 175.920 176.600 -0.005 0.000 1.033 90 K CA -0.259 56.030 56.287 0.003 0.000 0.884 90 K CB 1.064 33.574 32.500 0.015 0.000 1.107 90 K HN 0.740 nan 8.250 nan 0.000 0.460 91 S N 0.856 116.539 115.700 -0.028 0.000 2.671 91 S HA 0.710 5.180 4.470 -0.000 0.000 0.299 91 S C -0.990 173.594 174.600 -0.026 0.000 1.116 91 S CA -0.849 57.331 58.200 -0.034 0.000 0.912 91 S CB 1.707 64.862 63.200 -0.075 0.000 1.130 91 S HN 0.718 nan 8.310 nan 0.000 0.501 92 T N -2.661 111.880 114.554 -0.022 0.000 2.883 92 T HA 0.673 5.023 4.350 -0.000 0.000 0.301 92 T C 0.503 175.192 174.700 -0.019 0.000 1.158 92 T CA -0.148 61.942 62.100 -0.017 0.000 1.007 92 T CB 1.124 69.988 68.868 -0.007 0.000 1.186 92 T HN 1.553 nan 8.240 nan 0.000 0.499 93 G N 0.029 108.819 108.800 -0.017 0.000 2.249 93 G HA2 0.220 4.180 3.960 -0.000 0.000 0.273 93 G HA3 0.220 4.180 3.960 -0.000 0.000 0.273 93 G C 1.203 176.090 174.900 -0.022 0.000 1.036 93 G CA 0.684 45.774 45.100 -0.016 0.000 0.824 93 G HN 2.558 nan 8.290 nan 0.000 0.504 94 G N -2.034 106.748 108.800 -0.030 0.000 2.153 94 G HA2 0.172 4.132 3.960 -0.000 0.000 0.252 94 G HA3 0.172 4.132 3.960 -0.000 0.000 0.252 94 G C 0.810 175.680 174.900 -0.051 0.000 0.994 94 G CA 1.103 46.180 45.100 -0.039 0.000 0.698 94 G HN 2.330 nan 8.290 nan 0.000 0.521 95 A N 0.596 123.383 122.820 -0.055 0.000 2.386 95 A HA 0.696 5.016 4.320 -0.000 0.000 0.248 95 A C -0.943 176.561 177.584 -0.133 0.000 1.082 95 A CA -0.547 51.449 52.037 -0.069 0.000 0.789 95 A CB 0.352 19.323 19.000 -0.048 0.000 1.025 95 A HN 0.340 nan 8.150 nan 0.000 0.490 96 P HA 0.240 nan 4.420 nan 0.000 0.276 96 P C -0.138 176.779 177.300 -0.638 0.000 1.230 96 P CA 0.130 63.030 63.100 -0.334 0.000 0.776 96 P CB 0.811 32.345 31.700 -0.277 0.000 0.888 97 T N -0.055 114.124 114.554 -0.625 0.000 2.952 97 T HA 0.725 5.075 4.350 -0.000 0.000 0.286 97 T C -0.446 173.710 174.700 -0.906 0.000 1.024 97 T CA -0.529 61.172 62.100 -0.664 0.000 1.029 97 T CB 0.686 69.391 68.868 -0.271 0.000 1.094 97 T HN 0.158 nan 8.240 nan 0.000 0.515 98 F N 0.105 120.047 119.950 -0.012 0.000 2.577 98 F HA 0.504 5.031 4.527 -0.001 0.000 0.318 98 F C 0.330 176.133 175.800 0.006 0.000 1.065 98 F CA -1.380 56.614 58.000 -0.009 0.000 0.929 98 F CB 1.534 40.522 39.000 -0.020 0.000 1.237 98 F HN 0.430 nan 8.300 nan 0.000 0.468 99 N N 1.254 120.081 118.700 0.213 0.000 2.444 99 N HA 0.494 5.234 4.740 -0.000 0.000 0.271 99 N C -1.079 174.520 175.510 0.149 0.000 1.069 99 N CA -0.126 53.005 53.050 0.135 0.000 0.965 99 N CB 1.883 40.432 38.487 0.104 0.000 1.092 99 N HN 0.276 nan 8.380 nan 0.000 0.476 100 V N 1.603 121.593 119.914 0.128 0.000 2.604 100 V HA 0.496 4.616 4.120 -0.000 0.000 0.305 100 V C 0.080 176.218 176.094 0.074 0.000 1.043 100 V CA -0.564 61.822 62.300 0.143 0.000 0.888 100 V CB 2.129 34.059 31.823 0.179 0.000 0.995 100 V HN 0.573 nan 8.190 nan 0.000 0.429 101 T N 3.444 118.036 114.554 0.065 0.000 2.848 101 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 101 T C -0.747 173.935 174.700 -0.029 0.000 0.995 101 T CA -0.409 61.704 62.100 0.022 0.000 0.970 101 T CB 1.824 70.720 68.868 0.047 0.000 0.976 101 T HN 0.356 nan 8.240 nan 0.000 0.441 102 V N 3.428 123.302 119.914 -0.068 0.000 2.448 102 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 102 V C -0.005 176.044 176.094 -0.074 0.000 1.025 102 V CA -0.565 61.659 62.300 -0.126 0.000 0.859 102 V CB 1.867 33.578 31.823 -0.187 0.000 0.988 102 V HN 0.982 nan 8.190 nan 0.000 0.431 103 T N 5.051 119.562 114.554 -0.072 0.000 2.824 103 T HA 0.405 4.755 4.350 -0.000 0.000 0.282 103 T C -0.443 174.208 174.700 -0.083 0.000 0.993 103 T CA -0.649 61.436 62.100 -0.024 0.000 0.967 103 T CB 1.462 70.344 68.868 0.024 0.000 0.960 103 T HN 0.731 nan 8.240 nan 0.000 0.441 104 K N 2.522 122.883 120.400 -0.064 0.000 2.183 104 K HA 0.572 4.892 4.320 -0.000 0.000 0.274 104 K C 0.424 176.916 176.600 -0.179 0.000 1.009 104 K CA -0.487 55.711 56.287 -0.149 0.000 0.888 104 K CB 0.902 33.306 32.500 -0.161 0.000 1.078 104 K HN 0.748 nan 8.250 nan 0.000 0.459 105 T N -0.250 114.224 114.554 -0.134 0.000 2.850 105 T HA 0.191 4.541 4.350 -0.000 0.000 0.269 105 T C 0.812 175.453 174.700 -0.098 0.000 1.075 105 T CA -0.296 61.714 62.100 -0.149 0.000 0.987 105 T CB 0.442 69.260 68.868 -0.083 0.000 1.889 105 T HN 0.596 nan 8.240 nan 0.000 0.584 106 D N 0.292 120.644 120.400 -0.080 0.000 2.149 106 D HA -0.004 4.636 4.640 -0.000 0.000 0.201 106 D C 1.568 177.834 176.300 -0.057 0.000 0.972 106 D CA 0.983 54.944 54.000 -0.065 0.000 0.835 106 D CB 0.207 40.960 40.800 -0.077 0.000 0.966 106 D HN 0.562 nan 8.370 nan 0.000 0.476 107 K N 0.064 120.427 120.400 -0.062 0.000 2.464 107 K HA 0.093 4.413 4.320 -0.000 0.000 0.206 107 K C 0.839 177.238 176.600 -0.335 0.000 1.186 107 K CA 0.250 56.404 56.287 -0.221 0.000 0.990 107 K CB 1.518 34.042 32.500 0.041 0.000 1.003 107 K HN 0.106 nan 8.250 nan 0.000 0.562 108 T N -1.185 113.308 114.554 -0.102 0.000 2.888 108 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 108 T C -1.041 173.624 174.700 -0.058 0.000 1.063 108 T CA -0.899 61.077 62.100 -0.206 0.000 1.010 108 T CB 1.587 70.139 68.868 -0.527 0.000 1.214 108 T HN -0.197 nan 8.240 nan 0.000 0.533 109 L N 1.700 122.796 121.223 -0.212 0.000 2.325 109 L HA 0.597 4.937 4.340 -0.000 0.000 0.281 109 L C -0.592 176.124 176.870 -0.258 0.000 1.004 109 L CA -0.838 53.851 54.840 -0.253 0.000 0.823 109 L CB 1.628 43.515 42.059 -0.287 0.000 1.236 109 L HN 0.687 nan 8.230 nan 0.000 0.415 110 V N 5.638 125.434 119.914 -0.196 0.000 2.350 110 V HA 0.476 4.596 4.120 -0.000 0.000 0.276 110 V C -0.126 175.869 176.094 -0.165 0.000 1.028 110 V CA -0.572 61.638 62.300 -0.150 0.000 0.860 110 V CB 1.427 33.207 31.823 -0.072 0.000 0.990 110 V HN 0.438 nan 8.190 nan 0.000 0.453 111 L N 6.021 127.109 121.223 -0.224 0.000 2.334 111 L HA 0.726 5.066 4.340 -0.000 0.000 0.276 111 L C -0.619 176.210 176.870 -0.068 0.000 1.014 111 L CA -0.389 54.250 54.840 -0.335 0.000 0.815 111 L CB 1.762 43.237 42.059 -0.973 0.000 1.268 111 L HN 0.493 nan 8.230 nan 0.000 0.428 112 L N 3.129 124.402 121.223 0.084 0.000 2.464 112 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 112 L C -1.139 175.912 176.870 0.301 0.000 0.965 112 L CA -0.306 54.678 54.840 0.240 0.000 0.833 112 L CB 1.852 43.985 42.059 0.124 0.000 1.296 112 L HN 0.666 nan 8.230 nan 0.000 0.405 113 M N 3.385 123.135 119.600 0.250 0.000 2.243 113 M HA 0.690 5.170 4.480 -0.000 0.000 0.324 113 M C -0.018 176.286 176.300 0.007 0.000 1.031 113 M CA -0.479 54.877 55.300 0.093 0.000 0.949 113 M CB 1.480 33.989 32.600 -0.151 0.000 1.615 113 M HN 0.790 nan 8.290 nan 0.000 0.430 114 G N 3.763 112.593 108.800 0.050 0.000 2.504 114 G HA2 0.401 4.361 3.960 -0.000 0.000 0.288 114 G HA3 0.401 4.361 3.960 -0.000 0.000 0.288 114 G C -0.786 174.113 174.900 -0.001 0.000 1.182 114 G CA -0.619 44.507 45.100 0.043 0.000 0.894 114 G HN 0.724 nan 8.290 nan 0.000 0.521 115 K N -0.264 120.137 120.400 0.001 0.000 2.118 115 K HA 0.153 4.473 4.320 -0.000 0.000 0.240 115 K C 0.569 177.310 176.600 0.235 0.000 1.035 115 K CA -0.315 55.970 56.287 -0.002 0.000 0.899 115 K CB 0.792 33.285 32.500 -0.011 0.000 1.085 115 K HN 0.644 nan 8.250 nan 0.000 0.498 116 E N -0.028 120.386 120.200 0.357 0.000 2.442 116 E HA -0.076 4.274 4.350 -0.000 0.000 0.262 116 E C 0.436 177.099 176.600 0.104 0.000 1.004 116 E CA 0.903 57.476 56.400 0.288 0.000 0.928 116 E CB 0.132 29.959 29.700 0.211 0.000 0.937 116 E HN 0.724 nan 8.360 nan 0.000 0.446 117 G N 2.599 111.414 108.800 0.025 0.000 2.168 117 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.263 117 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.263 117 G C 0.022 174.879 174.900 -0.071 0.000 0.977 117 G CA 0.259 45.334 45.100 -0.042 0.000 0.659 117 G HN 0.461 nan 8.290 nan 0.000 0.533 118 V N 1.167 121.073 119.914 -0.015 0.000 2.439 118 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 118 V C 0.898 176.985 176.094 -0.011 0.000 1.039 118 V CA -0.976 61.325 62.300 0.002 0.000 0.913 118 V CB 1.106 32.965 31.823 0.060 0.000 0.983 118 V HN 0.404 nan 8.190 nan 0.000 0.460 119 H N 2.629 121.720 119.070 0.035 0.000 2.871 119 H HA 0.170 4.726 4.556 0.000 0.000 0.355 119 H C 1.384 176.733 175.328 0.034 0.000 1.092 119 H CA 1.163 57.229 56.048 0.029 0.000 1.420 119 H CB 0.814 30.588 29.762 0.020 0.000 1.400 119 H HN 0.795 nan 8.280 nan 0.000 0.604 120 G N 1.903 110.798 108.800 0.158 0.000 2.433 120 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 120 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 120 G C 1.964 176.917 174.900 0.088 0.000 1.186 120 G CA 0.574 45.736 45.100 0.102 0.000 0.779 120 G HN 0.764 nan 8.290 nan 0.000 0.543 121 G N 0.625 109.474 108.800 0.081 0.000 2.562 121 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.223 121 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.223 121 G C 1.733 176.652 174.900 0.032 0.000 1.102 121 G CA 1.217 46.335 45.100 0.031 0.000 0.742 121 G HN 0.477 nan 8.290 nan 0.000 0.587 122 L N -0.117 121.149 121.223 0.072 0.000 2.202 122 L HA 0.255 4.595 4.340 -0.000 0.000 0.205 122 L C 2.439 179.353 176.870 0.073 0.000 1.083 122 L CA 0.680 55.562 54.840 0.068 0.000 0.790 122 L CB -0.050 42.067 42.059 0.098 0.000 0.942 122 L HN 0.033 nan 8.230 nan 0.000 0.452 123 I N 0.197 120.816 120.570 0.083 0.000 2.286 123 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 123 I C 2.350 178.515 176.117 0.079 0.000 1.104 123 I CA 1.186 62.536 61.300 0.083 0.000 1.397 123 I CB -1.608 36.446 38.000 0.090 0.000 1.072 123 I HN 0.500 nan 8.210 nan 0.000 0.417 124 N N 1.685 120.425 118.700 0.066 0.000 2.058 124 N HA -0.251 4.489 4.740 -0.000 0.000 0.191 124 N C 1.936 177.494 175.510 0.080 0.000 1.037 124 N CA 1.557 54.644 53.050 0.061 0.000 0.848 124 N CB 0.021 38.520 38.487 0.021 0.000 1.021 124 N HN 0.327 nan 8.380 nan 0.000 0.422 125 K N 0.940 121.368 120.400 0.047 0.000 2.020 125 K HA -0.159 4.161 4.320 -0.000 0.000 0.212 125 K C 1.922 178.599 176.600 0.128 0.000 1.050 125 K CA 1.594 57.917 56.287 0.059 0.000 0.929 125 K CB 0.008 32.525 32.500 0.029 0.000 0.714 125 K HN 0.177 nan 8.250 nan 0.000 0.443 126 K N -0.068 120.394 120.400 0.104 0.000 2.148 126 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 126 K C 2.344 179.018 176.600 0.123 0.000 1.050 126 K CA 1.168 57.519 56.287 0.106 0.000 0.942 126 K CB -0.248 32.301 32.500 0.083 0.000 0.724 126 K HN 0.235 nan 8.250 nan 0.000 0.446 127 C N 0.271 119.649 119.300 0.129 0.000 2.476 127 C HA -0.104 4.356 4.460 -0.000 0.000 0.278 127 C C 2.452 177.531 174.990 0.149 0.000 1.274 127 C CA 0.316 59.404 59.018 0.116 0.000 1.713 127 C CB -0.753 27.044 27.740 0.095 0.000 2.039 127 C HN 0.519 nan 8.230 nan 0.000 0.484 128 Y N 1.716 122.044 120.300 0.047 0.000 2.151 128 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 128 Y C 2.339 178.283 175.900 0.072 0.000 1.166 128 Y CA 2.415 60.550 58.100 0.058 0.000 1.163 128 Y CB -0.360 38.132 38.460 0.054 0.000 0.974 128 Y HN 0.479 nan 8.280 nan 0.000 0.511 129 E N -1.224 119.124 120.200 0.247 0.000 2.208 129 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 129 E C 1.941 178.613 176.600 0.119 0.000 0.988 129 E CA 0.962 57.460 56.400 0.164 0.000 0.828 129 E CB -0.140 29.668 29.700 0.180 0.000 0.763 129 E HN 0.415 nan 8.360 nan 0.000 0.478 130 M N 0.710 120.377 119.600 0.111 0.000 2.236 130 M HA 0.056 4.536 4.480 -0.000 0.000 0.266 130 M C 2.010 178.374 176.300 0.106 0.000 1.070 130 M CA 1.162 56.536 55.300 0.123 0.000 1.137 130 M CB -0.205 32.464 32.600 0.115 0.000 1.378 130 M HN 0.046 nan 8.290 nan 0.000 0.426 131 A N -1.297 121.540 122.820 0.029 0.000 1.930 131 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 131 A C 2.231 179.789 177.584 -0.044 0.000 1.175 131 A CA 1.943 53.964 52.037 -0.027 0.000 0.627 131 A CB -0.968 17.984 19.000 -0.081 0.000 0.815 131 A HN 0.534 nan 8.150 nan 0.000 0.443 132 S N -1.137 114.514 115.700 -0.081 0.000 2.382 132 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 132 S C 1.866 176.480 174.600 0.024 0.000 1.027 132 S CA 1.609 59.761 58.200 -0.081 0.000 0.991 132 S CB -0.511 62.629 63.200 -0.101 0.000 0.823 132 S HN 0.864 nan 8.310 nan 0.000 0.469 133 H N 1.245 120.322 119.070 0.011 0.000 2.353 133 H HA 0.081 4.637 4.556 0.000 0.000 0.300 133 H C 1.856 177.222 175.328 0.062 0.000 1.090 133 H CA 1.421 57.505 56.048 0.060 0.000 1.327 133 H CB -0.217 29.615 29.762 0.116 0.000 1.383 133 H HN 0.251 nan 8.280 nan 0.000 0.508 134 L N -0.203 121.103 121.223 0.138 0.000 2.056 134 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 134 L C 2.663 179.578 176.870 0.075 0.000 1.078 134 L CA 1.116 56.012 54.840 0.094 0.000 0.749 134 L CB -0.377 41.719 42.059 0.062 0.000 0.901 134 L HN 0.260 nan 8.230 nan 0.000 0.433 135 R N -0.028 120.481 120.500 0.015 0.000 2.211 135 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 135 R C 2.354 178.642 176.300 -0.019 0.000 1.144 135 R CA 1.138 57.227 56.100 -0.017 0.000 0.992 135 R CB -0.207 30.053 30.300 -0.067 0.000 0.869 135 R HN 0.398 nan 8.270 nan 0.000 0.462 136 R N -0.494 119.984 120.500 -0.036 0.000 2.115 136 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 136 R C 1.555 177.838 176.300 -0.027 0.000 1.100 136 R CA 1.170 57.238 56.100 -0.054 0.000 0.980 136 R CB 0.158 30.391 30.300 -0.112 0.000 0.875 136 R HN 0.052 nan 8.270 nan 0.000 0.445 137 S N 1.037 116.750 115.700 0.021 0.000 2.671 137 S HA -0.030 4.439 4.470 -0.000 0.000 0.220 137 S C 0.008 174.674 174.600 0.110 0.000 0.951 137 S CA -0.203 58.058 58.200 0.102 0.000 0.932 137 S CB 0.262 63.593 63.200 0.218 0.000 0.777 137 S HN 0.218 nan 8.310 nan 0.000 0.508 138 Q N 0.473 120.292 119.800 0.031 0.000 2.448 138 Q HA -0.213 4.127 4.340 -0.000 0.000 0.356 138 Q C -1.363 174.567 176.000 -0.116 0.000 1.430 138 Q CA 0.850 56.623 55.803 -0.051 0.000 1.011 138 Q CB -2.113 26.562 28.738 -0.106 0.000 1.203 138 Q HN 0.575 nan 8.270 nan 0.000 0.351 139 Y N 0.000 120.335 120.300 0.058 0.000 2.660 139 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 139 Y CA 0.000 58.173 58.100 0.121 0.000 1.940 139 Y CB 0.000 38.662 38.460 0.336 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758