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 3fz2_1_L DATA FIRST_RESID 3 DATA SEQUENCE HXKHTELRAA VLDALEKHDT GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GEELDSDTWQ AELHIEVFLP AQVPASELDA WXESRIYPVX SDIPALSDLI DATA SEQUENCE TSXVASGYDY RRDDDAGLWS SADLTYVITY E 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.298 175.328 -0.051 0.000 0.993 3 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 3 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 6 H N -0.217 118.741 119.070 -0.186 0.000 2.421 6 H HA -0.034 4.522 4.556 -0.000 0.000 0.298 6 H C 0.698 175.957 175.328 -0.115 0.000 1.087 6 H CA 1.619 57.561 56.048 -0.177 0.000 1.330 6 H CB 0.434 30.122 29.762 -0.122 0.000 1.388 6 H HN 0.195 nan 8.280 nan 0.000 0.526 7 T N 0.370 114.948 114.554 0.040 0.000 2.812 7 T HA -0.096 4.254 4.350 -0.000 0.000 0.264 7 T C 1.728 176.416 174.700 -0.019 0.000 1.042 7 T CA 0.992 63.096 62.100 0.007 0.000 1.140 7 T CB -0.044 68.821 68.868 -0.006 0.000 0.870 7 T HN 0.455 nan 8.240 nan 0.000 0.445 8 E N 0.912 121.091 120.200 -0.034 0.000 2.077 8 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 8 E C 2.175 178.740 176.600 -0.058 0.000 0.989 8 E CA 0.784 57.157 56.400 -0.045 0.000 0.800 8 E CB -0.300 29.372 29.700 -0.047 0.000 0.746 8 E HN 0.412 nan 8.360 nan 0.000 0.452 9 L N 0.559 121.734 121.223 -0.079 0.000 1.976 9 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 9 L C 2.659 179.481 176.870 -0.079 0.000 1.071 9 L CA 1.343 56.119 54.840 -0.107 0.000 0.746 9 L CB -0.469 41.480 42.059 -0.184 0.000 0.890 9 L HN 0.045 nan 8.230 nan 0.000 0.432 10 R N 0.016 120.481 120.500 -0.058 0.000 2.083 10 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 10 R C 2.415 178.700 176.300 -0.025 0.000 1.137 10 R CA 1.474 57.559 56.100 -0.024 0.000 0.951 10 R CB -0.653 29.654 30.300 0.011 0.000 0.851 10 R HN 0.404 nan 8.270 nan 0.000 0.434 11 A N 1.438 124.239 122.820 -0.032 0.000 1.883 11 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 11 A C 2.437 179.986 177.584 -0.059 0.000 1.186 11 A CA 1.860 53.872 52.037 -0.042 0.000 0.624 11 A CB -0.794 18.183 19.000 -0.039 0.000 0.822 11 A HN 0.422 nan 8.150 nan 0.000 0.444 12 A N -0.714 122.071 122.820 -0.058 0.000 1.948 12 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 12 A C 2.234 179.776 177.584 -0.071 0.000 1.177 12 A CA 2.076 54.074 52.037 -0.064 0.000 0.636 12 A CB -0.895 18.067 19.000 -0.063 0.000 0.815 12 A HN 0.454 nan 8.150 nan 0.000 0.449 13 V N -0.248 119.626 119.914 -0.067 0.000 2.407 13 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 13 V C 2.526 178.575 176.094 -0.075 0.000 1.041 13 V CA 1.622 63.885 62.300 -0.061 0.000 1.040 13 V CB -0.724 31.073 31.823 -0.043 0.000 0.671 13 V HN 0.554 nan 8.190 nan 0.000 0.455 14 L N 1.036 122.208 121.223 -0.086 0.000 1.989 14 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 14 L C 2.585 179.278 176.870 -0.295 0.000 1.071 14 L CA 2.232 56.963 54.840 -0.181 0.000 0.749 14 L CB -0.885 41.102 42.059 -0.121 0.000 0.890 14 L HN 0.558 nan 8.230 nan 0.000 0.431 15 D N 0.178 120.463 120.400 -0.191 0.000 2.264 15 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 15 D C 1.836 178.044 176.300 -0.154 0.000 0.966 15 D CA 1.244 55.136 54.000 -0.179 0.000 0.864 15 D CB 0.178 40.910 40.800 -0.113 0.000 0.933 15 D HN 0.299 nan 8.370 nan 0.000 0.499 16 A N 0.621 123.365 122.820 -0.127 0.000 2.021 16 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 16 A C 2.452 179.990 177.584 -0.078 0.000 1.163 16 A CA 0.247 52.234 52.037 -0.083 0.000 0.676 16 A CB -0.464 18.499 19.000 -0.061 0.000 0.818 16 A HN 0.265 nan 8.150 nan 0.000 0.453 17 L N -0.963 120.183 121.223 -0.128 0.000 2.558 17 L HA 0.048 4.388 4.340 -0.000 0.000 0.225 17 L C 1.868 178.628 176.870 -0.183 0.000 1.128 17 L CA 0.531 55.333 54.840 -0.063 0.000 0.868 17 L CB -0.142 41.940 42.059 0.038 0.000 1.006 17 L HN 0.413 nan 8.230 nan 0.000 0.454 18 E N -0.491 119.492 120.200 -0.361 0.000 2.400 18 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 18 E C 1.716 178.268 176.600 -0.081 0.000 1.012 18 E CA -0.119 56.085 56.400 -0.327 0.000 0.875 18 E CB 0.396 29.831 29.700 -0.443 0.000 0.859 18 E HN 0.186 nan 8.360 nan 0.000 0.498 19 K N 0.073 120.436 120.400 -0.061 0.000 2.020 19 K HA -0.157 4.163 4.320 -0.000 0.000 0.212 19 K C 1.267 177.878 176.600 0.018 0.000 1.050 19 K CA 1.548 57.823 56.287 -0.019 0.000 0.929 19 K CB -1.392 31.097 32.500 -0.017 0.000 0.714 19 K HN 0.435 nan 8.250 nan 0.000 0.443 20 H N 1.236 120.333 119.070 0.044 0.000 3.026 20 H HA 0.268 4.824 4.556 -0.000 0.000 0.289 20 H C 0.199 175.585 175.328 0.096 0.000 1.022 20 H CA 0.343 56.430 56.048 0.065 0.000 1.477 20 H CB -1.135 28.675 29.762 0.079 0.000 1.510 20 H HN 0.412 nan 8.280 nan 0.000 0.535 21 D N 3.814 124.256 120.400 0.071 0.000 2.662 21 D HA 0.340 4.980 4.640 -0.000 0.000 0.228 21 D C 1.030 177.392 176.300 0.104 0.000 1.090 21 D CA 0.334 54.383 54.000 0.083 0.000 1.118 21 D CB -1.145 39.687 40.800 0.053 0.000 1.129 21 D HN 0.967 nan 8.370 nan 0.000 0.472 22 T N -3.038 111.615 114.554 0.165 0.000 2.927 22 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 22 T C 1.283 176.115 174.700 0.218 0.000 0.998 22 T CA -0.110 62.106 62.100 0.192 0.000 1.019 22 T CB 2.025 71.054 68.868 0.267 0.000 1.061 22 T HN 0.326 nan 8.240 nan 0.000 0.518 23 G N -0.161 108.781 108.800 0.237 0.000 3.562 23 G HA2 0.503 4.463 3.960 -0.000 0.000 0.279 23 G HA3 0.503 4.463 3.960 -0.000 0.000 0.279 23 G C 0.304 175.296 174.900 0.153 0.000 1.314 23 G CA -0.368 44.845 45.100 0.187 0.000 1.189 23 G HN 1.084 nan 8.290 nan 0.000 0.562 24 A N 0.205 123.091 122.820 0.110 0.000 2.304 24 A HA 0.703 5.023 4.320 -0.000 0.000 0.301 24 A C 0.377 177.753 177.584 -0.346 0.000 1.132 24 A CA -0.286 51.644 52.037 -0.178 0.000 0.819 24 A CB 0.781 19.551 19.000 -0.382 0.000 1.094 24 A HN 0.154 nan 8.150 nan 0.000 0.492 25 T N 2.634 116.954 114.554 -0.391 0.000 2.733 25 T HA 0.457 4.807 4.350 -0.000 0.000 0.294 25 T C -0.714 173.625 174.700 -0.603 0.000 0.956 25 T CA 0.364 62.218 62.100 -0.409 0.000 0.987 25 T CB -0.398 68.248 68.868 -0.371 0.000 0.920 25 T HN 0.325 nan 8.240 nan 0.000 0.470 26 F N 3.036 122.805 119.950 -0.301 0.000 2.410 26 F HA 0.521 5.048 4.527 -0.000 0.000 0.349 26 F C 0.025 175.613 175.800 -0.354 0.000 1.117 26 F CA -1.048 56.830 58.000 -0.203 0.000 1.104 26 F CB 0.660 39.619 39.000 -0.068 0.000 1.122 26 F HN 0.479 nan 8.300 nan 0.000 0.483 27 F N 1.279 121.329 119.950 0.166 0.000 2.443 27 F HA 0.223 4.750 4.527 -0.000 0.000 0.335 27 F C 0.106 175.970 175.800 0.107 0.000 1.104 27 F CA -0.992 57.044 58.000 0.061 0.000 1.013 27 F CB 1.374 40.339 39.000 -0.058 0.000 1.136 27 F HN 0.339 nan 8.300 nan 0.000 0.470 28 D N 2.542 123.090 120.400 0.248 0.000 2.524 28 D HA 0.511 5.151 4.640 -0.000 0.000 0.222 28 D C -0.007 176.376 176.300 0.139 0.000 1.142 28 D CA 0.367 54.466 54.000 0.165 0.000 0.973 28 D CB -0.032 40.825 40.800 0.095 0.000 1.025 28 D HN 0.838 nan 8.370 nan 0.000 0.519 29 G N 2.096 110.998 108.800 0.170 0.000 2.402 29 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.666 29 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.666 29 G C -0.889 173.955 174.900 -0.092 0.000 1.402 29 G CA -1.237 43.896 45.100 0.055 0.000 0.920 29 G HN 0.456 nan 8.290 nan 0.000 0.651 30 R N 2.145 122.378 120.500 -0.445 0.000 2.343 30 R HA 0.379 4.719 4.340 -0.000 0.000 0.326 30 R C -1.023 174.958 176.300 -0.531 0.000 1.055 30 R CA -0.860 54.863 56.100 -0.628 0.000 0.961 30 R CB 0.178 29.791 30.300 -1.145 0.000 0.978 30 R HN 0.513 nan 8.270 nan 0.000 0.443 31 P HA -0.019 nan 4.420 nan 0.000 0.272 31 P C -0.555 176.303 177.300 -0.737 0.000 1.248 31 P CA -0.019 62.475 63.100 -1.010 0.000 0.799 31 P CB 0.923 31.406 31.700 -2.027 0.000 0.997 32 A N 0.846 123.267 122.820 -0.665 0.000 2.179 32 A HA 0.498 4.818 4.320 -0.000 0.000 0.224 32 A C 1.137 178.540 177.584 -0.302 0.000 1.759 32 A CA 1.144 52.963 52.037 -0.363 0.000 0.688 32 A CB -0.988 17.858 19.000 -0.257 0.000 1.342 32 A HN 0.570 nan 8.150 nan 0.000 0.543 33 V N -1.155 118.556 119.914 -0.338 0.000 2.834 33 V HA 0.694 4.814 4.120 -0.000 0.000 0.313 33 V C -0.991 174.862 176.094 -0.401 0.000 1.060 33 V CA -0.892 61.320 62.300 -0.147 0.000 0.989 33 V CB 1.009 32.791 31.823 -0.068 0.000 1.041 33 V HN 0.313 nan 8.190 nan 0.000 0.459 34 F N 2.162 121.981 119.950 -0.218 0.000 2.493 34 F HA 0.472 4.999 4.527 -0.000 0.000 0.329 34 F C -0.015 175.630 175.800 -0.258 0.000 1.126 34 F CA -1.148 56.640 58.000 -0.353 0.000 0.937 34 F CB 1.859 40.517 39.000 -0.570 0.000 1.146 34 F HN 0.531 nan 8.300 nan 0.000 0.442 35 D N 3.744 124.077 120.400 -0.111 0.000 2.317 35 D HA 0.078 4.718 4.640 -0.000 0.000 0.252 35 D C 0.941 177.165 176.300 -0.126 0.000 1.174 35 D CA 0.039 53.998 54.000 -0.067 0.000 0.866 35 D CB 1.220 41.985 40.800 -0.059 0.000 1.127 35 D HN 0.706 nan 8.370 nan 0.000 0.467 36 E N 1.679 121.879 120.200 0.000 0.000 2.324 36 E HA -0.259 4.091 4.350 -0.000 0.000 0.205 36 E C 1.500 178.132 176.600 0.054 0.000 1.031 36 E CA 1.048 57.520 56.400 0.120 0.000 0.836 36 E CB 0.005 29.829 29.700 0.206 0.000 0.742 36 E HN 0.475 nan 8.360 nan 0.000 0.491 37 A N 1.157 123.973 122.820 -0.006 0.000 2.209 37 A HA -0.148 4.172 4.320 -0.000 0.000 0.212 37 A C 1.385 178.945 177.584 -0.041 0.000 1.158 37 A CA 1.001 53.038 52.037 -0.001 0.000 0.742 37 A CB 0.071 19.067 19.000 -0.006 0.000 0.790 37 A HN 0.088 nan 8.150 nan 0.000 0.472 38 D N -0.778 119.541 120.400 -0.134 0.000 2.259 38 D HA 0.084 4.724 4.640 -0.000 0.000 0.216 38 D C -0.060 176.185 176.300 -0.092 0.000 0.961 38 D CA 0.169 54.088 54.000 -0.134 0.000 0.878 38 D CB -0.279 40.462 40.800 -0.098 0.000 1.009 38 D HN 0.344 nan 8.370 nan 0.000 0.490 39 F N 2.961 122.953 119.950 0.070 0.000 2.623 39 F HA 0.062 4.589 4.527 -0.000 0.000 0.386 39 F C -1.424 174.344 175.800 -0.054 0.000 1.068 39 F CA -1.427 56.562 58.000 -0.018 0.000 1.265 39 F CB -0.585 38.407 39.000 -0.013 0.000 1.026 39 F HN -0.092 nan 8.300 nan 0.000 0.568 40 P HA 0.431 nan 4.420 nan 0.000 0.285 40 P C -1.253 175.946 177.300 -0.168 0.000 1.259 40 P CA -0.362 62.622 63.100 -0.192 0.000 0.794 40 P CB 1.589 32.762 31.700 -0.879 0.000 0.940 41 A N 3.161 125.979 122.820 -0.002 0.000 2.355 41 A HA 0.675 4.995 4.320 -0.000 0.000 0.324 41 A C -0.825 176.832 177.584 0.122 0.000 1.117 41 A CA -0.699 51.395 52.037 0.095 0.000 0.785 41 A CB 1.415 20.697 19.000 0.469 0.000 1.254 41 A HN 0.352 nan 8.150 nan 0.000 0.453 42 V N 0.883 120.812 119.914 0.024 0.000 2.531 42 V HA 0.729 4.849 4.120 -0.000 0.000 0.301 42 V C 0.090 176.405 176.094 0.368 0.000 1.034 42 V CA -0.203 62.164 62.300 0.112 0.000 0.865 42 V CB 1.528 33.281 31.823 -0.118 0.000 0.995 42 V HN 1.343 nan 8.190 nan 0.000 0.424 43 A N 4.360 127.478 122.820 0.496 0.000 2.371 43 A HA 0.906 5.226 4.320 -0.000 0.000 0.311 43 A C -1.106 176.749 177.584 0.451 0.000 1.068 43 A CA -0.583 51.779 52.037 0.541 0.000 0.744 43 A CB 1.881 21.258 19.000 0.628 0.000 1.239 43 A HN 0.678 nan 8.150 nan 0.000 0.435 44 V N 3.685 123.831 119.914 0.387 0.000 2.378 44 V HA 0.647 4.767 4.120 -0.000 0.000 0.288 44 V C -0.794 175.468 176.094 0.281 0.000 1.016 44 V CA -0.271 62.171 62.300 0.238 0.000 0.840 44 V CB 0.342 32.263 31.823 0.163 0.000 0.994 44 V HN 0.961 nan 8.190 nan 0.000 0.431 45 Y N 3.376 123.742 120.300 0.110 0.000 2.705 45 Y HA 0.863 5.413 4.550 -0.000 0.000 0.332 45 Y C -1.545 174.390 175.900 0.059 0.000 1.221 45 Y CA -1.645 56.483 58.100 0.047 0.000 1.059 45 Y CB 1.577 40.036 38.460 -0.002 0.000 1.298 45 Y HN 0.360 nan 8.280 nan 0.000 0.459 46 L N 1.867 123.204 121.223 0.189 0.000 2.354 46 L HA 0.854 5.194 4.340 -0.000 0.000 0.269 46 L C -0.598 176.379 176.870 0.179 0.000 1.005 46 L CA -0.734 54.166 54.840 0.100 0.000 0.819 46 L CB 2.581 44.577 42.059 -0.106 0.000 1.311 46 L HN 0.998 nan 8.230 nan 0.000 0.423 47 T N -2.509 112.162 114.554 0.195 0.000 2.883 47 T HA 0.577 4.927 4.350 -0.000 0.000 0.301 47 T C 0.508 175.320 174.700 0.188 0.000 1.158 47 T CA -0.127 62.084 62.100 0.185 0.000 1.007 47 T CB 1.809 70.797 68.868 0.200 0.000 1.186 47 T HN 0.976 nan 8.240 nan 0.000 0.499 48 G N 0.562 109.464 108.800 0.170 0.000 2.203 48 G HA2 0.064 4.024 3.960 -0.000 0.000 0.263 48 G HA3 0.064 4.024 3.960 -0.000 0.000 0.263 48 G C 0.427 175.454 174.900 0.212 0.000 1.012 48 G CA 0.084 45.283 45.100 0.166 0.000 0.749 48 G HN 1.681 nan 8.290 nan 0.000 0.512 49 A N 0.324 123.312 122.820 0.280 0.000 2.484 49 A HA 0.566 4.886 4.320 -0.000 0.000 0.268 49 A C 0.608 178.528 177.584 0.559 0.000 1.114 49 A CA 0.885 53.202 52.037 0.467 0.000 0.780 49 A CB 0.051 19.356 19.000 0.507 0.000 1.061 49 A HN 1.247 nan 8.150 nan 0.000 0.505 50 E N 2.338 122.776 120.200 0.398 0.000 2.331 50 E HA 0.396 4.746 4.350 -0.000 0.000 0.275 50 E C -1.274 174.882 176.600 -0.741 0.000 0.895 50 E CA -0.932 55.411 56.400 -0.096 0.000 0.753 50 E CB 0.858 30.512 29.700 -0.077 0.000 1.216 50 E HN 0.490 nan 8.360 nan 0.000 0.434 51 Y N 2.455 121.753 120.300 -1.669 0.000 2.526 51 Y HA 0.154 4.704 4.550 -0.000 0.000 0.330 51 Y C 0.702 176.172 175.900 -0.716 0.000 1.156 51 Y CA 0.966 58.060 58.100 -1.677 0.000 1.419 51 Y CB 1.112 38.826 38.460 -1.243 0.000 1.250 51 Y HN 0.761 nan 8.280 nan 0.000 0.540 52 T N 0.026 113.833 114.554 -1.245 0.000 3.016 52 T HA 0.195 4.545 4.350 -0.000 0.000 0.271 52 T C 1.353 175.539 174.700 -0.857 0.000 0.968 52 T CA 0.311 61.892 62.100 -0.866 0.000 0.891 52 T CB -0.104 68.502 68.868 -0.436 0.000 1.149 52 T HN 0.704 nan 8.240 nan 0.000 0.524 53 G N 1.180 109.287 108.800 -1.156 0.000 3.279 53 G HA2 0.107 4.067 3.960 -0.000 0.000 0.230 53 G HA3 0.107 4.067 3.960 -0.000 0.000 0.230 53 G C 0.945 175.701 174.900 -0.239 0.000 1.230 53 G CA 0.080 44.910 45.100 -0.449 0.000 0.891 53 G HN 0.592 nan 8.290 nan 0.000 0.518 54 E N 0.262 120.240 120.200 -0.370 0.000 2.051 54 E HA -0.107 4.243 4.350 -0.000 0.000 0.189 54 E C 2.047 178.613 176.600 -0.057 0.000 0.979 54 E CA 0.814 57.172 56.400 -0.070 0.000 0.803 54 E CB -0.011 29.666 29.700 -0.038 0.000 0.761 54 E HN 0.578 nan 8.360 nan 0.000 0.451 55 E N 0.170 120.310 120.200 -0.100 0.000 2.049 55 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 55 E C 0.927 177.502 176.600 -0.042 0.000 1.007 55 E CA 1.019 57.381 56.400 -0.064 0.000 0.809 55 E CB 0.058 29.712 29.700 -0.076 0.000 0.749 55 E HN 0.156 nan 8.360 nan 0.000 0.450 56 L N -0.122 121.070 121.223 -0.051 0.000 2.855 56 L HA 0.188 4.528 4.340 -0.000 0.000 0.204 56 L C 0.364 177.233 176.870 -0.002 0.000 1.206 56 L CA -0.563 54.262 54.840 -0.025 0.000 0.942 56 L CB 0.301 42.342 42.059 -0.031 0.000 1.832 56 L HN -0.017 nan 8.230 nan 0.000 0.522 57 D N 0.251 120.661 120.400 0.015 0.000 2.634 57 D HA 0.203 4.843 4.640 -0.000 0.000 0.318 57 D C -1.106 175.229 176.300 0.058 0.000 1.226 57 D CA 0.059 54.085 54.000 0.042 0.000 0.899 57 D CB 0.569 41.388 40.800 0.032 0.000 1.025 57 D HN 0.465 nan 8.370 nan 0.000 0.501 58 S N -1.645 114.102 115.700 0.078 0.000 2.536 58 S HA 0.581 5.051 4.470 -0.000 0.000 0.298 58 S C 0.347 175.072 174.600 0.208 0.000 1.083 58 S CA -0.712 57.546 58.200 0.096 0.000 0.995 58 S CB 1.720 64.947 63.200 0.045 0.000 1.058 58 S HN 0.109 nan 8.310 nan 0.000 0.488 59 D N 0.679 121.191 120.400 0.186 0.000 2.881 59 D HA 0.458 5.098 4.640 -0.000 0.000 0.240 59 D C 0.628 177.111 176.300 0.306 0.000 1.249 59 D CA -0.005 54.136 54.000 0.236 0.000 0.839 59 D CB -0.532 40.346 40.800 0.131 0.000 1.042 59 D HN 0.816 nan 8.370 nan 0.000 0.475 60 T N -4.057 110.676 114.554 0.299 0.000 2.925 60 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 60 T C -0.639 174.141 174.700 0.134 0.000 1.021 60 T CA -0.811 61.407 62.100 0.196 0.000 1.042 60 T CB 1.763 70.661 68.868 0.049 0.000 1.037 60 T HN 0.336 nan 8.240 nan 0.000 0.481 61 W N 0.336 121.476 121.300 -0.267 0.000 2.894 61 W HA 0.697 5.357 4.660 -0.000 0.000 0.345 61 W C -0.115 176.127 176.519 -0.462 0.000 1.152 61 W CA -0.764 56.355 57.345 -0.377 0.000 1.089 61 W CB 1.795 30.910 29.460 -0.576 0.000 1.454 61 W HN 0.888 nan 8.180 nan 0.000 0.589 62 Q N 1.023 120.818 119.800 -0.008 0.000 2.309 62 Q HA 0.708 5.048 4.340 -0.000 0.000 0.273 62 Q C -1.419 174.732 176.000 0.253 0.000 1.040 62 Q CA -0.533 55.316 55.803 0.076 0.000 0.834 62 Q CB 2.238 30.985 28.738 0.015 0.000 1.345 62 Q HN 0.595 nan 8.270 nan 0.000 0.414 63 A N 2.646 125.659 122.820 0.322 0.000 2.588 63 A HA 0.608 4.928 4.320 -0.000 0.000 0.290 63 A C -1.766 175.934 177.584 0.194 0.000 1.136 63 A CA -0.676 51.534 52.037 0.288 0.000 0.681 63 A CB 2.017 21.226 19.000 0.348 0.000 1.282 63 A HN 0.721 nan 8.150 nan 0.000 0.421 64 E N 0.372 120.668 120.200 0.160 0.000 2.113 64 E HA 0.472 4.822 4.350 -0.000 0.000 0.273 64 E C -1.551 175.109 176.600 0.100 0.000 0.924 64 E CA -0.644 55.819 56.400 0.104 0.000 0.764 64 E CB 1.164 30.931 29.700 0.112 0.000 1.104 64 E HN 0.546 nan 8.360 nan 0.000 0.406 65 L N 6.024 127.262 121.223 0.025 0.000 2.281 65 L HA 0.261 4.601 4.340 -0.000 0.000 0.285 65 L C -1.028 175.762 176.870 -0.134 0.000 1.074 65 L CA -0.078 54.759 54.840 -0.006 0.000 0.817 65 L CB 0.555 42.621 42.059 0.012 0.000 1.168 65 L HN 0.592 nan 8.230 nan 0.000 0.434 66 H N 6.093 124.957 119.070 -0.344 0.000 2.499 66 H HA 0.547 5.103 4.556 -0.000 0.000 0.340 66 H C -0.891 174.223 175.328 -0.356 0.000 1.148 66 H CA -0.577 55.152 56.048 -0.531 0.000 1.215 66 H CB 2.109 31.023 29.762 -1.413 0.000 1.529 66 H HN 0.532 nan 8.280 nan 0.000 0.510 67 I N 2.315 122.820 120.570 -0.108 0.000 2.531 67 I HA 0.098 4.268 4.170 -0.000 0.000 0.283 67 I C -0.578 175.518 176.117 -0.034 0.000 1.083 67 I CA -0.095 61.206 61.300 0.003 0.000 1.071 67 I CB 2.129 40.154 38.000 0.042 0.000 1.210 67 I HN 0.495 nan 8.210 nan 0.000 0.450 68 E N 6.039 126.243 120.200 0.007 0.000 2.218 68 E HA 0.569 4.919 4.350 -0.000 0.000 0.263 68 E C -1.508 174.877 176.600 -0.358 0.000 0.879 68 E CA -0.688 55.580 56.400 -0.219 0.000 0.762 68 E CB 2.166 31.731 29.700 -0.225 0.000 1.166 68 E HN 0.319 nan 8.360 nan 0.000 0.415 69 V N 5.144 124.822 119.914 -0.394 0.000 2.432 69 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 69 V C -0.534 175.267 176.094 -0.488 0.000 1.043 69 V CA -0.367 61.742 62.300 -0.320 0.000 0.925 69 V CB 0.270 31.977 31.823 -0.194 0.000 0.985 69 V HN 0.512 nan 8.190 nan 0.000 0.466 70 F N 5.285 125.132 119.950 -0.172 0.000 2.458 70 F HA 0.744 5.271 4.527 -0.000 0.000 0.336 70 F C 0.069 175.806 175.800 -0.104 0.000 1.114 70 F CA -0.510 57.377 58.000 -0.188 0.000 0.987 70 F CB 1.296 40.002 39.000 -0.490 0.000 1.130 70 F HN 0.217 nan 8.300 nan 0.000 0.458 71 L N 2.914 124.091 121.223 -0.078 0.000 2.277 71 L HA 0.623 4.963 4.340 -0.000 0.000 0.254 71 L C -2.515 173.860 176.870 -0.826 0.000 1.044 71 L CA -2.529 52.068 54.840 -0.406 0.000 0.842 71 L CB 2.506 44.440 42.059 -0.209 0.000 1.422 71 L HN 0.290 nan 8.230 nan 0.000 0.422 72 P HA 0.022 nan 4.420 nan 0.000 0.271 72 P C -0.100 177.014 177.300 -0.310 0.000 1.233 72 P CA 0.065 62.741 63.100 -0.706 0.000 0.789 72 P CB 0.638 32.089 31.700 -0.415 0.000 0.951 73 A N 1.691 124.393 122.820 -0.197 0.000 1.908 73 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 73 A C 2.421 179.946 177.584 -0.098 0.000 1.181 73 A CA 2.516 54.476 52.037 -0.128 0.000 0.627 73 A CB -2.004 16.928 19.000 -0.112 0.000 0.818 73 A HN 0.568 nan 8.150 nan 0.000 0.445 74 Q N -0.637 119.111 119.800 -0.086 0.000 2.167 74 Q HA 0.322 4.662 4.340 -0.000 0.000 0.202 74 Q C 1.501 177.472 176.000 -0.049 0.000 0.970 74 Q CA 1.290 57.058 55.803 -0.059 0.000 0.855 74 Q CB -2.083 26.629 28.738 -0.044 0.000 0.911 74 Q HN 1.732 nan 8.270 nan 0.000 0.438 75 V N 2.546 122.425 119.914 -0.058 0.000 2.742 75 V HA 0.191 4.311 4.120 -0.000 0.000 0.302 75 V C -1.389 174.699 176.094 -0.009 0.000 1.133 75 V CA -0.295 61.987 62.300 -0.030 0.000 1.284 75 V CB -0.330 31.469 31.823 -0.040 0.000 0.850 75 V HN 0.479 nan 8.190 nan 0.000 0.494 76 P HA 0.348 nan 4.420 nan 0.000 0.275 76 P C 0.766 178.082 177.300 0.027 0.000 1.228 76 P CA 0.465 63.568 63.100 0.004 0.000 0.786 76 P CB 1.487 33.191 31.700 0.006 0.000 0.927 77 A N 3.163 125.984 122.820 0.001 0.000 1.927 77 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 77 A C 2.332 179.983 177.584 0.111 0.000 1.185 77 A CA 2.346 54.397 52.037 0.024 0.000 0.639 77 A CB -1.676 17.236 19.000 -0.146 0.000 0.820 77 A HN 0.597 nan 8.150 nan 0.000 0.451 78 S N -1.090 114.651 115.700 0.068 0.000 2.419 78 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 78 S C 1.853 176.523 174.600 0.118 0.000 1.016 78 S CA 1.316 59.567 58.200 0.085 0.000 0.974 78 S CB -0.203 63.023 63.200 0.044 0.000 0.786 78 S HN 0.755 nan 8.310 nan 0.000 0.492 79 E N 0.941 121.213 120.200 0.120 0.000 2.047 79 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 79 E C 1.933 178.672 176.600 0.233 0.000 0.987 79 E CA 0.759 57.253 56.400 0.157 0.000 0.799 79 E CB -0.092 29.686 29.700 0.130 0.000 0.752 79 E HN 0.413 nan 8.360 nan 0.000 0.449 80 L N 1.082 122.436 121.223 0.219 0.000 2.017 80 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 80 L C 2.055 179.120 176.870 0.324 0.000 1.073 80 L CA 1.167 56.158 54.840 0.253 0.000 0.745 80 L CB -0.320 41.879 42.059 0.232 0.000 0.894 80 L HN 0.143 nan 8.230 nan 0.000 0.432 81 D N -0.003 120.592 120.400 0.325 0.000 2.264 81 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 81 D C 2.151 178.573 176.300 0.204 0.000 0.966 81 D CA 1.243 55.423 54.000 0.300 0.000 0.864 81 D CB 0.080 41.017 40.800 0.229 0.000 0.933 81 D HN 0.332 nan 8.370 nan 0.000 0.499 82 A N 0.488 123.423 122.820 0.192 0.000 1.969 82 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 82 A C 1.268 178.921 177.584 0.115 0.000 1.169 82 A CA 0.398 52.505 52.037 0.117 0.000 0.635 82 A CB -0.391 18.668 19.000 0.099 0.000 0.810 82 A HN 0.224 nan 8.150 nan 0.000 0.445 86 S N -0.484 115.219 115.700 0.005 0.000 2.470 86 S HA 0.454 4.924 4.470 -0.000 0.000 0.222 86 S C 2.235 176.818 174.600 -0.028 0.000 1.024 86 S CA 2.056 60.228 58.200 -0.046 0.000 0.931 86 S CB 0.083 63.200 63.200 -0.138 0.000 0.791 86 S HN 1.135 nan 8.310 nan 0.000 0.513 87 R N -0.228 120.283 120.500 0.019 0.000 2.487 87 R HA 0.703 5.043 4.340 -0.000 0.000 0.272 87 R C 1.303 177.732 176.300 0.214 0.000 0.928 87 R CA 0.629 56.782 56.100 0.088 0.000 1.077 87 R CB -0.544 29.770 30.300 0.022 0.000 1.265 87 R HN 0.405 nan 8.270 nan 0.000 0.537 88 I N -2.103 118.622 120.570 0.260 0.000 3.674 88 I HA 0.272 4.442 4.170 -0.000 0.000 0.248 88 I C 1.747 177.991 176.117 0.212 0.000 1.134 88 I CA 0.022 61.469 61.300 0.245 0.000 1.519 88 I CB -0.296 37.860 38.000 0.261 0.000 1.598 88 I HN 0.127 nan 8.210 nan 0.000 0.442 89 Y N 1.489 121.868 120.300 0.131 0.000 2.096 89 Y HA -0.247 4.303 4.550 -0.000 0.000 0.278 89 Y C -0.324 175.623 175.900 0.078 0.000 1.192 89 Y CA 2.367 60.533 58.100 0.111 0.000 1.143 89 Y CB -2.418 36.088 38.460 0.077 0.000 0.963 89 Y HN 0.210 nan 8.280 nan 0.000 0.505 90 P HA -0.160 nan 4.420 nan 0.000 0.215 90 P C 0.669 178.022 177.300 0.089 0.000 1.157 90 P CA 1.534 64.711 63.100 0.128 0.000 0.874 90 P CB -0.103 31.653 31.700 0.094 0.000 0.790 94 D N 1.129 121.523 120.400 -0.011 0.000 2.337 94 D HA 0.679 5.319 4.640 -0.000 0.000 0.238 94 D C -0.847 175.436 176.300 -0.028 0.000 1.331 94 D CA -0.380 53.610 54.000 -0.016 0.000 0.967 94 D CB 0.306 41.104 40.800 -0.003 0.000 1.382 94 D HN 0.472 nan 8.370 nan 0.000 0.549 95 I N 2.127 122.670 120.570 -0.045 0.000 2.698 95 I HA 0.273 4.443 4.170 -0.000 0.000 0.276 95 I C -1.580 174.509 176.117 -0.047 0.000 1.166 95 I CA -1.936 59.334 61.300 -0.050 0.000 1.101 95 I CB 2.152 40.108 38.000 -0.073 0.000 1.305 95 I HN 0.225 nan 8.210 nan 0.000 0.526 96 P HA -0.227 nan 4.420 nan 0.000 0.216 96 P C 1.492 178.773 177.300 -0.031 0.000 1.150 96 P CA 1.400 64.483 63.100 -0.028 0.000 0.837 96 P CB 0.427 32.115 31.700 -0.020 0.000 0.786 97 A N -0.510 122.289 122.820 -0.035 0.000 2.024 97 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 97 A C 2.180 179.738 177.584 -0.043 0.000 1.164 97 A CA 1.516 53.531 52.037 -0.037 0.000 0.643 97 A CB -1.317 17.659 19.000 -0.041 0.000 0.806 97 A HN 0.233 nan 8.150 nan 0.000 0.451 98 L N -1.037 120.154 121.223 -0.053 0.000 2.168 98 L HA 0.227 4.567 4.340 -0.000 0.000 0.203 98 L C 2.673 179.512 176.870 -0.051 0.000 1.078 98 L CA 2.239 57.041 54.840 -0.065 0.000 0.780 98 L CB -0.964 41.040 42.059 -0.092 0.000 0.939 98 L HN 0.343 nan 8.230 nan 0.000 0.451 99 S N -0.586 115.086 115.700 -0.045 0.000 2.419 99 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 99 S C 1.705 176.299 174.600 -0.011 0.000 1.019 99 S CA 1.822 60.004 58.200 -0.029 0.000 0.982 99 S CB -0.707 62.477 63.200 -0.026 0.000 0.789 99 S HN 0.587 nan 8.310 nan 0.000 0.490 100 D N 0.578 120.971 120.400 -0.012 0.000 2.317 100 D HA 0.061 4.701 4.640 -0.000 0.000 0.211 100 D C 1.565 177.869 176.300 0.006 0.000 0.966 100 D CA 0.428 54.426 54.000 -0.002 0.000 0.876 100 D CB 0.067 40.863 40.800 -0.007 0.000 0.927 100 D HN 0.503 nan 8.370 nan 0.000 0.519 101 L N 0.654 121.876 121.223 -0.001 0.000 2.446 101 L HA 0.191 4.531 4.340 -0.000 0.000 0.219 101 L C 1.386 178.284 176.870 0.045 0.000 1.116 101 L CA 0.205 55.048 54.840 0.006 0.000 0.844 101 L CB 0.028 42.069 42.059 -0.029 0.000 0.970 101 L HN 0.016 nan 8.230 nan 0.000 0.457 102 I N -4.513 116.087 120.570 0.050 0.000 3.237 102 I HA 0.370 4.540 4.170 -0.000 0.000 0.308 102 I C 0.984 177.161 176.117 0.100 0.000 1.093 102 I CA -0.483 60.885 61.300 0.113 0.000 1.001 102 I CB 1.803 39.859 38.000 0.093 0.000 1.245 102 I HN -0.104 nan 8.210 nan 0.000 0.485 103 T N -1.755 112.872 114.554 0.123 0.000 2.969 103 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 103 T C 0.610 175.350 174.700 0.067 0.000 1.021 103 T CA 0.463 62.614 62.100 0.084 0.000 1.003 103 T CB -0.345 68.574 68.868 0.085 0.000 1.040 103 T HN 0.979 nan 8.240 nan 0.000 0.492 107 A N 3.182 126.092 122.820 0.150 0.000 2.425 107 A HA 0.717 5.037 4.320 -0.000 0.000 0.242 107 A C 1.047 178.570 177.584 -0.103 0.000 1.077 107 A CA 0.889 52.864 52.037 -0.103 0.000 0.781 107 A CB 1.147 20.079 19.000 -0.114 0.000 1.020 107 A HN 1.682 nan 8.150 nan 0.000 0.494 108 S N 0.163 115.741 115.700 -0.203 0.000 3.526 108 S HA 0.546 5.016 4.470 -0.000 0.000 0.222 108 S C 0.679 175.214 174.600 -0.107 0.000 1.001 108 S CA 0.870 58.999 58.200 -0.118 0.000 0.831 108 S CB -0.001 63.132 63.200 -0.113 0.000 0.941 108 S HN 1.694 nan 8.310 nan 0.000 0.585 109 G N -0.437 108.272 108.800 -0.152 0.000 2.687 109 G HA2 0.585 4.545 3.960 -0.000 0.000 0.291 109 G HA3 0.585 4.545 3.960 -0.000 0.000 0.291 109 G C -2.347 172.527 174.900 -0.043 0.000 1.420 109 G CA -0.467 44.589 45.100 -0.073 0.000 0.796 109 G HN 0.314 nan 8.290 nan 0.000 0.485 110 Y N 1.024 121.240 120.300 -0.141 0.000 2.317 110 Y HA 0.419 4.969 4.550 0.000 0.000 0.329 110 Y C -1.287 174.494 175.900 -0.199 0.000 1.101 110 Y CA -0.814 57.179 58.100 -0.178 0.000 1.228 110 Y CB 1.380 39.772 38.460 -0.114 0.000 1.123 110 Y HN 0.421 nan 8.280 nan 0.000 0.457 111 D N 4.480 124.631 120.400 -0.416 0.000 2.350 111 D HA 0.201 4.841 4.640 -0.000 0.000 0.245 111 D C -1.244 174.795 176.300 -0.435 0.000 1.036 111 D CA -0.438 53.402 54.000 -0.267 0.000 0.848 111 D CB 1.730 42.480 40.800 -0.083 0.000 1.307 111 D HN 0.443 nan 8.370 nan 0.000 0.469 112 Y N 1.626 121.879 120.300 -0.077 0.000 2.594 112 Y HA 0.240 4.790 4.550 -0.000 0.000 0.342 112 Y C 1.150 177.040 175.900 -0.017 0.000 1.010 112 Y CA -0.426 57.637 58.100 -0.062 0.000 1.270 112 Y CB 0.494 38.947 38.460 -0.013 0.000 1.125 112 Y HN -0.029 nan 8.280 nan 0.000 0.513 113 R N 2.282 122.837 120.500 0.092 0.000 2.531 113 R HA 0.695 5.035 4.340 -0.000 0.000 0.260 113 R C -0.233 176.133 176.300 0.110 0.000 1.144 113 R CA -1.014 55.169 56.100 0.139 0.000 1.171 113 R CB 1.015 31.451 30.300 0.227 0.000 1.199 113 R HN 0.574 nan 8.270 nan 0.000 0.594 114 R N 0.401 120.866 120.500 -0.059 0.000 2.634 114 R HA 0.040 4.380 4.340 -0.000 0.000 0.263 114 R C -1.794 173.962 176.300 -0.907 0.000 1.060 114 R CA -0.686 55.139 56.100 -0.459 0.000 0.898 114 R CB 1.509 31.662 30.300 -0.244 0.000 1.253 114 R HN 0.597 nan 8.270 nan 0.000 0.461 115 D N 2.441 121.882 120.400 -1.598 0.000 2.367 115 D HA 0.027 4.667 4.640 -0.000 0.000 0.255 115 D C 0.163 176.150 176.300 -0.522 0.000 1.300 115 D CA 0.188 53.415 54.000 -1.289 0.000 0.959 115 D CB 0.725 40.572 40.800 -1.588 0.000 1.064 115 D HN 0.396 nan 8.370 nan 0.000 0.509 116 D N 2.868 123.093 120.400 -0.292 0.000 2.103 116 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 116 D C 1.673 177.909 176.300 -0.107 0.000 0.978 116 D CA 1.478 55.383 54.000 -0.157 0.000 0.829 116 D CB -0.431 40.318 40.800 -0.084 0.000 0.981 116 D HN 0.714 nan 8.370 nan 0.000 0.464 117 D N 0.534 120.894 120.400 -0.066 0.000 2.203 117 D HA -0.063 4.577 4.640 -0.000 0.000 0.199 117 D C 1.784 178.065 176.300 -0.031 0.000 0.997 117 D CA 2.419 56.404 54.000 -0.024 0.000 0.863 117 D CB -0.145 40.667 40.800 0.020 0.000 0.928 117 D HN 0.340 nan 8.370 nan 0.000 0.458 118 A N -3.107 119.677 122.820 -0.060 0.000 1.895 118 A HA 0.563 4.883 4.320 -0.000 0.000 0.198 118 A C 2.150 179.686 177.584 -0.080 0.000 1.709 118 A CA 1.095 53.106 52.037 -0.043 0.000 1.194 118 A CB 0.415 19.420 19.000 0.008 0.000 1.260 118 A HN 1.745 nan 8.150 nan 0.000 0.441 119 G N -1.754 106.948 108.800 -0.164 0.000 2.164 119 G HA2 0.060 4.020 3.960 -0.000 0.000 0.212 119 G HA3 0.060 4.020 3.960 -0.000 0.000 0.212 119 G C 0.901 175.716 174.900 -0.141 0.000 1.031 119 G CA 0.771 45.758 45.100 -0.188 0.000 0.730 119 G HN 1.534 nan 8.290 nan 0.000 0.501 120 L N -0.731 120.423 121.223 -0.114 0.000 2.209 120 L HA 0.657 4.997 4.340 -0.000 0.000 0.207 120 L C 1.673 178.612 176.870 0.117 0.000 1.094 120 L CA 1.753 56.635 54.840 0.070 0.000 0.790 120 L CB -0.811 41.397 42.059 0.248 0.000 0.932 120 L HN 1.083 nan 8.230 nan 0.000 0.447 121 W N -2.797 118.498 121.300 -0.008 0.000 3.017 121 W HA 0.724 5.384 4.660 -0.000 0.000 0.341 121 W C -0.740 175.725 176.519 -0.091 0.000 1.180 121 W CA -0.598 56.681 57.345 -0.110 0.000 1.097 121 W CB 1.181 30.594 29.460 -0.079 0.000 1.468 121 W HN -0.019 nan 8.180 nan 0.000 0.584 122 S N 1.182 117.042 115.700 0.266 0.000 2.619 122 S HA 0.570 5.040 4.470 -0.000 0.000 0.280 122 S C -0.884 173.892 174.600 0.293 0.000 1.150 122 S CA -0.245 58.053 58.200 0.164 0.000 0.978 122 S CB 1.002 64.205 63.200 0.004 0.000 1.041 122 S HN 0.724 nan 8.310 nan 0.000 0.485 123 S N 3.079 118.970 115.700 0.318 0.000 2.671 123 S HA 0.923 5.393 4.470 -0.000 0.000 0.299 123 S C -0.698 173.847 174.600 -0.091 0.000 1.116 123 S CA -0.790 57.412 58.200 0.005 0.000 0.912 123 S CB 1.750 64.766 63.200 -0.306 0.000 1.130 123 S HN 1.263 nan 8.310 nan 0.000 0.501 124 A N 1.094 123.743 122.820 -0.285 0.000 2.310 124 A HA 0.631 4.951 4.320 -0.000 0.000 0.304 124 A C -1.138 176.123 177.584 -0.538 0.000 1.231 124 A CA -0.520 51.221 52.037 -0.493 0.000 0.799 124 A CB 0.532 19.290 19.000 -0.404 0.000 1.162 124 A HN 0.802 nan 8.150 nan 0.000 0.486 125 D N 2.433 122.509 120.400 -0.539 0.000 2.317 125 D HA 0.437 5.077 4.640 -0.000 0.000 0.234 125 D C -0.885 175.149 176.300 -0.445 0.000 1.112 125 D CA -0.025 53.760 54.000 -0.359 0.000 0.840 125 D CB 0.995 41.718 40.800 -0.130 0.000 1.078 125 D HN 0.334 nan 8.370 nan 0.000 0.486 126 L N 4.459 125.479 121.223 -0.337 0.000 2.272 126 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 126 L C -0.362 176.305 176.870 -0.339 0.000 1.032 126 L CA -0.162 54.509 54.840 -0.282 0.000 0.810 126 L CB 1.163 43.122 42.059 -0.166 0.000 1.205 126 L HN 0.491 nan 8.230 nan 0.000 0.422 127 T N 1.377 115.675 114.554 -0.427 0.000 2.887 127 T HA 0.683 5.033 4.350 -0.000 0.000 0.288 127 T C -0.840 173.563 174.700 -0.494 0.000 1.021 127 T CA -0.547 61.271 62.100 -0.469 0.000 1.000 127 T CB 1.230 69.785 68.868 -0.522 0.000 1.034 127 T HN 0.369 nan 8.240 nan 0.000 0.467 128 Y N 0.251 120.434 120.300 -0.194 0.000 2.477 128 Y HA 0.585 5.135 4.550 -0.000 0.000 0.347 128 Y C -0.290 175.567 175.900 -0.071 0.000 0.981 128 Y CA -1.231 56.805 58.100 -0.107 0.000 1.033 128 Y CB 2.281 40.688 38.460 -0.087 0.000 1.245 128 Y HN 0.573 nan 8.280 nan 0.000 0.455 129 V N 5.336 125.326 119.914 0.127 0.000 2.439 129 V HA 0.492 4.612 4.120 -0.000 0.000 0.282 129 V C -0.047 176.125 176.094 0.130 0.000 1.039 129 V CA -0.509 61.851 62.300 0.100 0.000 0.913 129 V CB 0.833 32.697 31.823 0.067 0.000 0.983 129 V HN 0.629 nan 8.190 nan 0.000 0.460 130 I N 2.241 122.902 120.570 0.152 0.000 2.934 130 I HA 0.932 5.102 4.170 -0.000 0.000 0.306 130 I C -0.301 175.967 176.117 0.251 0.000 1.110 130 I CA -0.548 60.860 61.300 0.179 0.000 1.019 130 I CB 2.829 40.927 38.000 0.163 0.000 1.227 130 I HN 0.603 nan 8.210 nan 0.000 0.434 131 T N 1.032 115.731 114.554 0.241 0.000 2.893 131 T HA 0.829 5.179 4.350 -0.000 0.000 0.291 131 T C -0.899 173.980 174.700 0.297 0.000 1.028 131 T CA -0.613 61.591 62.100 0.175 0.000 0.995 131 T CB 1.658 70.571 68.868 0.074 0.000 1.051 131 T HN 0.992 nan 8.240 nan 0.000 0.470 132 Y N -1.384 119.013 120.300 0.161 0.000 2.779 132 Y HA 0.742 5.292 4.550 -0.000 0.000 0.340 132 Y C -1.070 174.946 175.900 0.193 0.000 1.252 132 Y CA -1.395 56.789 58.100 0.139 0.000 1.072 132 Y CB 0.636 39.163 38.460 0.111 0.000 1.343 132 Y HN 0.703 nan 8.280 nan 0.000 0.450 133 E N 0.000 120.363 120.200 0.272 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.519 56.400 0.199 0.000 0.976 133 E CB 0.000 29.791 29.700 0.151 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440