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_K 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 0.000 175.299 175.328 -0.048 0.000 0.993 3 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 3 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 6 H N -0.366 118.614 119.070 -0.149 0.000 2.353 6 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 6 H C 0.861 176.129 175.328 -0.099 0.000 1.090 6 H CA 1.701 57.656 56.048 -0.155 0.000 1.327 6 H CB 0.366 30.066 29.762 -0.103 0.000 1.383 6 H HN 0.152 nan 8.280 nan 0.000 0.508 7 T N 0.745 115.340 114.554 0.068 0.000 2.746 7 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 7 T C 1.719 176.418 174.700 -0.002 0.000 1.039 7 T CA 1.382 63.500 62.100 0.031 0.000 1.142 7 T CB -0.192 68.692 68.868 0.027 0.000 0.866 7 T HN 0.475 nan 8.240 nan 0.000 0.444 8 E N 0.874 121.062 120.200 -0.020 0.000 2.118 8 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 8 E C 2.216 178.784 176.600 -0.053 0.000 0.992 8 E CA 0.839 57.214 56.400 -0.041 0.000 0.804 8 E CB -0.371 29.295 29.700 -0.057 0.000 0.741 8 E HN 0.427 nan 8.360 nan 0.000 0.458 9 L N 0.525 121.706 121.223 -0.070 0.000 1.961 9 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 9 L C 2.691 179.520 176.870 -0.068 0.000 1.072 9 L CA 1.350 56.130 54.840 -0.100 0.000 0.749 9 L CB -0.453 41.501 42.059 -0.175 0.000 0.889 9 L HN 0.048 nan 8.230 nan 0.000 0.432 10 R N -0.066 120.408 120.500 -0.043 0.000 2.094 10 R HA -0.221 4.118 4.340 -0.000 0.000 0.239 10 R C 2.388 178.684 176.300 -0.008 0.000 1.137 10 R CA 1.557 57.651 56.100 -0.009 0.000 0.943 10 R CB -0.733 29.581 30.300 0.024 0.000 0.850 10 R HN 0.422 nan 8.270 nan 0.000 0.433 11 A N 1.401 124.212 122.820 -0.015 0.000 1.884 11 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 11 A C 2.439 179.999 177.584 -0.041 0.000 1.197 11 A CA 2.205 54.226 52.037 -0.026 0.000 0.637 11 A CB -0.981 18.003 19.000 -0.027 0.000 0.827 11 A HN 0.467 nan 8.150 nan 0.000 0.450 12 A N -0.897 121.896 122.820 -0.046 0.000 1.917 12 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 12 A C 2.253 179.805 177.584 -0.053 0.000 1.182 12 A CA 2.150 54.155 52.037 -0.052 0.000 0.633 12 A CB -1.008 17.958 19.000 -0.057 0.000 0.819 12 A HN 0.530 nan 8.150 nan 0.000 0.448 13 V N -0.314 119.572 119.914 -0.046 0.000 2.379 13 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 13 V C 2.510 178.592 176.094 -0.019 0.000 1.044 13 V CA 1.705 63.985 62.300 -0.033 0.000 1.036 13 V CB -0.726 31.084 31.823 -0.022 0.000 0.664 13 V HN 0.548 nan 8.190 nan 0.000 0.453 14 L N -0.268 120.940 121.223 -0.024 0.000 2.083 14 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 14 L C 2.408 179.164 176.870 -0.192 0.000 1.083 14 L CA 1.532 56.327 54.840 -0.075 0.000 0.752 14 L CB -0.605 41.429 42.059 -0.042 0.000 0.899 14 L HN 0.369 nan 8.230 nan 0.000 0.433 15 D N 0.000 120.324 120.400 -0.127 0.000 2.097 15 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 15 D C 2.213 178.449 176.300 -0.106 0.000 0.984 15 D CA 1.530 55.454 54.000 -0.127 0.000 0.826 15 D CB 0.068 40.819 40.800 -0.082 0.000 0.973 15 D HN 0.317 nan 8.370 nan 0.000 0.460 16 A N 1.068 123.847 122.820 -0.068 0.000 1.902 16 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 16 A C 2.435 180.012 177.584 -0.012 0.000 1.181 16 A CA 0.934 52.952 52.037 -0.032 0.000 0.623 16 A CB -0.739 18.244 19.000 -0.029 0.000 0.818 16 A HN 0.170 nan 8.150 nan 0.000 0.443 17 L N -0.088 121.114 121.223 -0.034 0.000 2.005 17 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 17 L C 2.565 179.417 176.870 -0.030 0.000 1.072 17 L CA 1.701 56.563 54.840 0.037 0.000 0.744 17 L CB -0.677 41.490 42.059 0.180 0.000 0.895 17 L HN 0.681 nan 8.230 nan 0.000 0.433 18 E N 0.406 120.343 120.200 -0.438 0.000 2.511 18 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 18 E C 1.737 178.264 176.600 -0.122 0.000 1.066 18 E CA 0.843 56.944 56.400 -0.498 0.000 0.871 18 E CB 0.029 29.127 29.700 -1.003 0.000 0.863 18 E HN 0.427 nan 8.360 nan 0.000 0.520 19 K N 1.408 121.784 120.400 -0.040 0.000 2.141 19 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 19 K C 1.935 178.576 176.600 0.069 0.000 1.045 19 K CA 0.944 57.234 56.287 0.004 0.000 0.971 19 K CB -1.250 31.247 32.500 -0.005 0.000 0.795 19 K HN 0.311 nan 8.250 nan 0.000 0.459 20 H N 1.050 120.124 119.070 0.008 0.000 2.352 20 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 20 H C 0.088 175.444 175.328 0.047 0.000 1.097 20 H CA 2.108 58.171 56.048 0.025 0.000 1.311 20 H CB -0.011 29.770 29.762 0.032 0.000 1.377 20 H HN 0.578 nan 8.280 nan 0.000 0.504 21 D N -2.490 118.121 120.400 0.351 0.000 2.689 21 D HA 0.490 5.130 4.640 -0.000 0.000 0.255 21 D C 0.281 176.740 176.300 0.266 0.000 1.113 21 D CA 0.493 54.679 54.000 0.310 0.000 1.115 21 D CB 1.600 42.647 40.800 0.411 0.000 1.334 21 D HN 0.335 nan 8.370 nan 0.000 0.621 22 T N -2.044 112.685 114.554 0.292 0.000 3.824 22 T HA 0.312 4.662 4.350 -0.000 0.000 0.308 22 T C 1.005 175.875 174.700 0.283 0.000 0.879 22 T CA 0.365 62.628 62.100 0.272 0.000 0.882 22 T CB -0.507 68.454 68.868 0.155 0.000 1.185 22 T HN 0.361 nan 8.240 nan 0.000 0.730 23 G N 0.721 109.726 108.800 0.343 0.000 2.939 23 G HA2 0.552 4.512 3.960 -0.000 0.000 0.210 23 G HA3 0.552 4.512 3.960 -0.000 0.000 0.210 23 G C 0.722 175.806 174.900 0.308 0.000 1.160 23 G CA 0.916 46.219 45.100 0.340 0.000 0.770 23 G HN 0.915 nan 8.290 nan 0.000 0.543 24 A N -0.434 122.555 122.820 0.282 0.000 2.281 24 A HA 0.739 5.059 4.320 -0.000 0.000 0.329 24 A C -0.196 177.296 177.584 -0.154 0.000 1.122 24 A CA -0.329 51.659 52.037 -0.082 0.000 0.850 24 A CB 1.001 19.795 19.000 -0.343 0.000 1.207 24 A HN 0.022 nan 8.150 nan 0.000 0.495 25 T N 1.674 116.092 114.554 -0.227 0.000 2.749 25 T HA 0.525 4.875 4.350 -0.000 0.000 0.287 25 T C -0.923 173.632 174.700 -0.243 0.000 0.970 25 T CA 0.361 62.379 62.100 -0.137 0.000 0.980 25 T CB -0.341 68.486 68.868 -0.067 0.000 0.924 25 T HN 0.305 nan 8.240 nan 0.000 0.456 26 F N 2.922 122.816 119.950 -0.095 0.000 2.404 26 F HA 0.632 5.159 4.527 -0.000 0.000 0.339 26 F C -0.052 175.612 175.800 -0.227 0.000 1.105 26 F CA -1.126 56.865 58.000 -0.014 0.000 1.087 26 F CB 0.805 39.820 39.000 0.025 0.000 1.143 26 F HN 0.431 nan 8.300 nan 0.000 0.491 27 F N 0.557 120.618 119.950 0.184 0.000 2.522 27 F HA 0.299 4.826 4.527 -0.000 0.000 0.324 27 F C -0.217 175.651 175.800 0.113 0.000 1.077 27 F CA -1.210 56.839 58.000 0.082 0.000 0.944 27 F CB 1.587 40.570 39.000 -0.029 0.000 1.175 27 F HN 0.299 nan 8.300 nan 0.000 0.468 28 D N 1.525 122.063 120.400 0.230 0.000 2.505 28 D HA 0.530 5.170 4.640 -0.000 0.000 0.242 28 D C -0.093 176.289 176.300 0.138 0.000 1.136 28 D CA 0.352 54.447 54.000 0.159 0.000 0.954 28 D CB 0.144 40.994 40.800 0.083 0.000 1.002 28 D HN 0.877 nan 8.370 nan 0.000 0.512 29 G N 2.096 110.999 108.800 0.171 0.000 2.525 29 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.685 29 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.685 29 G C -0.894 173.949 174.900 -0.096 0.000 1.285 29 G CA -1.176 43.959 45.100 0.059 0.000 0.849 29 G HN 0.487 nan 8.290 nan 0.000 0.653 30 R N 1.498 121.717 120.500 -0.468 0.000 2.389 30 R HA 0.546 4.886 4.340 -0.000 0.000 0.295 30 R C -1.721 174.275 176.300 -0.506 0.000 1.075 30 R CA -0.996 54.729 56.100 -0.626 0.000 1.005 30 R CB 0.605 30.257 30.300 -1.079 0.000 0.987 30 R HN 0.488 nan 8.270 nan 0.000 0.452 31 P HA 0.252 nan 4.420 nan 0.000 0.296 31 P C -0.839 175.982 177.300 -0.799 0.000 1.301 31 P CA -0.469 62.138 63.100 -0.821 0.000 0.862 31 P CB 2.100 32.985 31.700 -1.359 0.000 1.046 32 A N 3.498 126.003 122.820 -0.524 0.000 1.844 32 A HA 0.329 4.649 4.320 -0.000 0.000 0.212 32 A C 1.376 178.781 177.584 -0.298 0.000 1.221 32 A CA 1.414 53.278 52.037 -0.289 0.000 0.607 32 A CB -1.285 17.625 19.000 -0.150 0.000 0.878 32 A HN 0.570 nan 8.150 nan 0.000 0.451 33 V N -0.744 118.970 119.914 -0.333 0.000 2.649 33 V HA 0.580 4.700 4.120 -0.000 0.000 0.292 33 V C -0.322 175.470 176.094 -0.504 0.000 1.055 33 V CA -0.270 61.895 62.300 -0.226 0.000 1.023 33 V CB 0.308 32.051 31.823 -0.133 0.000 0.992 33 V HN 0.324 nan 8.190 nan 0.000 0.480 34 F N 2.180 122.042 119.950 -0.147 0.000 2.598 34 F HA 0.633 5.160 4.527 -0.000 0.000 0.327 34 F C -0.134 175.543 175.800 -0.206 0.000 1.057 34 F CA -0.616 57.211 58.000 -0.289 0.000 0.957 34 F CB 2.345 41.139 39.000 -0.343 0.000 1.278 34 F HN 0.597 nan 8.300 nan 0.000 0.484 35 D N 0.948 121.306 120.400 -0.070 0.000 2.593 35 D HA 0.262 4.902 4.640 -0.000 0.000 0.251 35 D C 0.808 176.978 176.300 -0.217 0.000 1.140 35 D CA 0.238 54.188 54.000 -0.083 0.000 0.855 35 D CB 1.977 42.743 40.800 -0.057 0.000 1.267 35 D HN 0.770 nan 8.370 nan 0.000 0.532 36 E N 2.906 123.080 120.200 -0.043 0.000 2.164 36 E HA -0.296 4.054 4.350 -0.000 0.000 0.206 36 E C 1.819 178.422 176.600 0.004 0.000 1.032 36 E CA 2.356 58.805 56.400 0.081 0.000 0.832 36 E CB -0.764 29.027 29.700 0.152 0.000 0.742 36 E HN 0.643 nan 8.360 nan 0.000 0.460 37 A N 1.206 124.011 122.820 -0.026 0.000 1.978 37 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 37 A C 2.052 179.605 177.584 -0.051 0.000 1.170 37 A CA 1.847 53.876 52.037 -0.014 0.000 0.636 37 A CB -0.297 18.698 19.000 -0.009 0.000 0.810 37 A HN 0.540 nan 8.150 nan 0.000 0.448 38 D N -0.823 119.485 120.400 -0.153 0.000 2.224 38 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 38 D C -0.072 176.138 176.300 -0.151 0.000 0.965 38 D CA 0.404 54.322 54.000 -0.136 0.000 0.852 38 D CB -0.268 40.494 40.800 -0.063 0.000 0.947 38 D HN 0.382 nan 8.370 nan 0.000 0.494 39 F N 2.374 122.309 119.950 -0.026 0.000 2.572 39 F HA 0.146 4.673 4.527 -0.000 0.000 0.370 39 F C -1.372 174.346 175.800 -0.136 0.000 1.103 39 F CA -2.318 55.610 58.000 -0.120 0.000 1.286 39 F CB -0.404 38.531 39.000 -0.108 0.000 1.105 39 F HN -0.154 nan 8.300 nan 0.000 0.583 40 P HA 0.356 nan 4.420 nan 0.000 0.282 40 P C -1.189 175.943 177.300 -0.280 0.000 1.262 40 P CA -0.245 62.686 63.100 -0.281 0.000 0.773 40 P CB 1.239 32.384 31.700 -0.926 0.000 0.879 41 A N 3.615 126.398 122.820 -0.061 0.000 2.325 41 A HA 0.618 4.938 4.320 -0.000 0.000 0.333 41 A C -0.610 177.011 177.584 0.062 0.000 1.155 41 A CA -0.669 51.379 52.037 0.019 0.000 0.814 41 A CB 1.243 20.333 19.000 0.150 0.000 1.206 41 A HN 0.373 nan 8.150 nan 0.000 0.482 42 V N 1.459 121.390 119.914 0.028 0.000 2.483 42 V HA 0.642 4.762 4.120 -0.000 0.000 0.297 42 V C 0.220 176.522 176.094 0.345 0.000 1.027 42 V CA -0.255 62.110 62.300 0.109 0.000 0.855 42 V CB 1.327 33.068 31.823 -0.137 0.000 0.995 42 V HN 1.222 nan 8.190 nan 0.000 0.424 43 A N 4.934 128.028 122.820 0.458 0.000 2.318 43 A HA 0.884 5.204 4.320 -0.000 0.000 0.324 43 A C -0.822 177.022 177.584 0.433 0.000 1.170 43 A CA -0.541 51.785 52.037 0.481 0.000 0.810 43 A CB 1.545 20.831 19.000 0.476 0.000 1.198 43 A HN 0.674 nan 8.150 nan 0.000 0.484 44 V N 3.827 123.971 119.914 0.382 0.000 2.409 44 V HA 0.649 4.769 4.120 -0.000 0.000 0.291 44 V C -0.790 175.461 176.094 0.261 0.000 1.020 44 V CA -0.287 62.150 62.300 0.229 0.000 0.848 44 V CB 0.248 32.183 31.823 0.187 0.000 0.990 44 V HN 0.964 nan 8.190 nan 0.000 0.430 45 Y N 3.294 123.652 120.300 0.097 0.000 2.689 45 Y HA 0.837 5.387 4.550 -0.000 0.000 0.333 45 Y C -1.651 174.257 175.900 0.013 0.000 1.208 45 Y CA -1.662 56.450 58.100 0.019 0.000 1.055 45 Y CB 1.423 39.861 38.460 -0.036 0.000 1.304 45 Y HN 0.369 nan 8.280 nan 0.000 0.455 46 L N 2.042 123.351 121.223 0.143 0.000 2.334 46 L HA 0.871 5.211 4.340 -0.000 0.000 0.273 46 L C -0.532 176.417 176.870 0.132 0.000 1.013 46 L CA -0.814 54.066 54.840 0.065 0.000 0.816 46 L CB 2.474 44.456 42.059 -0.129 0.000 1.278 46 L HN 0.964 nan 8.230 nan 0.000 0.431 47 T N -2.630 112.021 114.554 0.162 0.000 2.903 47 T HA 0.566 4.916 4.350 -0.000 0.000 0.299 47 T C 0.536 175.348 174.700 0.186 0.000 1.093 47 T CA -0.178 62.022 62.100 0.167 0.000 1.002 47 T CB 1.787 70.782 68.868 0.211 0.000 1.127 47 T HN 0.970 nan 8.240 nan 0.000 0.488 48 G N 0.695 109.597 108.800 0.169 0.000 2.258 48 G HA2 0.063 4.023 3.960 -0.000 0.000 0.274 48 G HA3 0.063 4.023 3.960 -0.000 0.000 0.274 48 G C 0.401 175.434 174.900 0.221 0.000 1.021 48 G CA 0.022 45.227 45.100 0.174 0.000 0.798 48 G HN 1.609 nan 8.290 nan 0.000 0.507 49 A N 0.148 123.136 122.820 0.279 0.000 2.451 49 A HA 0.596 4.916 4.320 -0.000 0.000 0.266 49 A C 0.604 178.534 177.584 0.576 0.000 1.119 49 A CA 0.794 53.099 52.037 0.448 0.000 0.786 49 A CB 0.200 19.492 19.000 0.487 0.000 1.061 49 A HN 1.150 nan 8.150 nan 0.000 0.503 50 E N 1.967 122.460 120.200 0.489 0.000 2.383 50 E HA 0.393 4.743 4.350 -0.000 0.000 0.275 50 E C -1.462 174.858 176.600 -0.467 0.000 0.918 50 E CA -0.912 55.550 56.400 0.103 0.000 0.764 50 E CB 0.901 30.606 29.700 0.009 0.000 1.252 50 E HN 0.501 nan 8.360 nan 0.000 0.449 51 Y N 1.933 121.430 120.300 -1.338 0.000 2.465 51 Y HA 0.175 4.725 4.550 -0.000 0.000 0.331 51 Y C 0.797 176.322 175.900 -0.626 0.000 1.102 51 Y CA 0.690 57.911 58.100 -1.465 0.000 1.358 51 Y CB 1.176 38.875 38.460 -1.268 0.000 1.213 51 Y HN 0.726 nan 8.280 nan 0.000 0.525 52 T N 0.204 114.072 114.554 -1.143 0.000 3.040 52 T HA 0.217 4.567 4.350 -0.000 0.000 0.266 52 T C 1.189 175.379 174.700 -0.850 0.000 1.005 52 T CA 0.320 61.949 62.100 -0.785 0.000 0.906 52 T CB -0.016 68.613 68.868 -0.398 0.000 1.082 52 T HN 0.731 nan 8.240 nan 0.000 0.531 53 G N 1.462 109.428 108.800 -1.390 0.000 3.496 53 G HA2 0.194 4.154 3.960 -0.000 0.000 0.273 53 G HA3 0.194 4.154 3.960 -0.000 0.000 0.273 53 G C 0.605 175.332 174.900 -0.288 0.000 1.279 53 G CA -0.346 44.382 45.100 -0.621 0.000 1.041 53 G HN 0.593 nan 8.290 nan 0.000 0.539 54 E N 0.127 120.145 120.200 -0.303 0.000 2.533 54 E HA 0.059 4.409 4.350 -0.000 0.000 0.201 54 E C 1.533 178.121 176.600 -0.021 0.000 1.097 54 E CA 0.806 57.199 56.400 -0.011 0.000 0.887 54 E CB 0.060 29.755 29.700 -0.008 0.000 0.855 54 E HN 0.467 nan 8.360 nan 0.000 0.540 55 E N 0.651 120.817 120.200 -0.056 0.000 2.651 55 E HA 0.239 4.589 4.350 -0.000 0.000 0.213 55 E C 0.246 176.841 176.600 -0.010 0.000 1.028 55 E CA -0.236 56.144 56.400 -0.034 0.000 1.183 55 E CB -0.324 29.345 29.700 -0.053 0.000 1.188 55 E HN 0.290 nan 8.360 nan 0.000 0.444 56 L N -0.393 120.844 121.223 0.024 0.000 3.423 56 L HA -0.083 4.257 4.340 -0.000 0.000 0.671 56 L C -0.257 176.643 176.870 0.051 0.000 1.083 56 L CA 1.281 56.152 54.840 0.052 0.000 1.201 56 L CB -1.340 40.739 42.059 0.033 0.000 1.578 56 L HN 0.582 nan 8.230 nan 0.000 0.839 57 D N 2.787 123.244 120.400 0.095 0.000 2.478 57 D HA 0.778 5.418 4.640 -0.000 0.000 0.240 57 D C 0.471 176.887 176.300 0.193 0.000 1.364 57 D CA 0.127 54.178 54.000 0.085 0.000 0.987 57 D CB 1.083 41.886 40.800 0.005 0.000 1.328 57 D HN 1.114 nan 8.370 nan 0.000 0.584 58 S N 0.155 115.941 115.700 0.143 0.000 2.525 58 S HA 0.494 4.964 4.470 -0.000 0.000 0.285 58 S C 1.458 176.176 174.600 0.197 0.000 1.283 58 S CA 1.206 59.491 58.200 0.142 0.000 1.072 58 S CB -0.791 62.460 63.200 0.085 0.000 0.867 58 S HN 2.010 nan 8.310 nan 0.000 0.492 59 D N 1.215 121.751 120.400 0.227 0.000 2.997 59 D HA -0.144 4.496 4.640 -0.000 0.000 0.226 59 D C 0.505 177.105 176.300 0.500 0.000 1.189 59 D CA 1.635 55.858 54.000 0.371 0.000 0.834 59 D CB -2.402 38.541 40.800 0.239 0.000 1.105 59 D HN 0.835 nan 8.370 nan 0.000 0.415 60 T N -0.032 114.745 114.554 0.371 0.000 2.848 60 T HA 0.429 4.779 4.350 -0.000 0.000 0.283 60 T C 0.053 174.753 174.700 0.001 0.000 0.919 60 T CA -0.232 61.957 62.100 0.148 0.000 1.071 60 T CB -0.239 68.641 68.868 0.020 0.000 0.912 60 T HN 0.502 nan 8.240 nan 0.000 0.570 61 W N 1.625 122.755 121.300 -0.283 0.000 2.492 61 W HA 0.608 5.268 4.660 -0.000 0.000 0.373 61 W C 0.407 176.660 176.519 -0.444 0.000 1.323 61 W CA -0.965 56.163 57.345 -0.361 0.000 1.406 61 W CB 0.829 30.017 29.460 -0.453 0.000 1.398 61 W HN 0.371 nan 8.180 nan 0.000 0.671 62 Q N 0.826 120.656 119.800 0.051 0.000 2.295 62 Q HA 0.652 4.992 4.340 -0.000 0.000 0.268 62 Q C -1.506 174.662 176.000 0.280 0.000 1.010 62 Q CA -0.499 55.373 55.803 0.115 0.000 0.856 62 Q CB 1.980 30.743 28.738 0.043 0.000 1.349 62 Q HN 0.596 nan 8.270 nan 0.000 0.412 63 A N 2.827 125.860 122.820 0.355 0.000 2.569 63 A HA 0.633 4.952 4.320 -0.000 0.000 0.290 63 A C -1.679 176.032 177.584 0.211 0.000 1.136 63 A CA -0.682 51.534 52.037 0.298 0.000 0.710 63 A CB 2.045 21.237 19.000 0.320 0.000 1.303 63 A HN 0.745 nan 8.150 nan 0.000 0.413 64 E N 0.559 120.869 120.200 0.183 0.000 2.113 64 E HA 0.461 4.811 4.350 -0.000 0.000 0.273 64 E C -1.576 175.127 176.600 0.171 0.000 0.924 64 E CA -0.594 55.894 56.400 0.146 0.000 0.764 64 E CB 1.003 30.798 29.700 0.159 0.000 1.104 64 E HN 0.542 nan 8.360 nan 0.000 0.406 65 L N 6.287 127.569 121.223 0.098 0.000 2.281 65 L HA 0.252 4.592 4.340 -0.000 0.000 0.285 65 L C -1.005 175.861 176.870 -0.006 0.000 1.074 65 L CA -0.096 54.788 54.840 0.073 0.000 0.817 65 L CB 0.558 42.656 42.059 0.064 0.000 1.168 65 L HN 0.585 nan 8.230 nan 0.000 0.434 66 H N 6.386 125.278 119.070 -0.297 0.000 2.472 66 H HA 0.489 5.045 4.556 -0.000 0.000 0.338 66 H C -0.775 174.358 175.328 -0.325 0.000 1.133 66 H CA -0.623 55.148 56.048 -0.463 0.000 1.216 66 H CB 1.992 31.021 29.762 -1.221 0.000 1.497 66 H HN 0.536 nan 8.280 nan 0.000 0.500 67 I N 2.732 123.275 120.570 -0.045 0.000 2.641 67 I HA 0.077 4.247 4.170 -0.000 0.000 0.275 67 I C -0.354 175.775 176.117 0.019 0.000 1.129 67 I CA -0.079 61.252 61.300 0.052 0.000 1.094 67 I CB 1.493 39.568 38.000 0.125 0.000 1.232 67 I HN 0.495 nan 8.210 nan 0.000 0.503 68 E N 4.877 125.113 120.200 0.059 0.000 2.175 68 E HA 0.564 4.914 4.350 -0.000 0.000 0.278 68 E C -1.188 175.319 176.600 -0.155 0.000 0.969 68 E CA -0.649 55.695 56.400 -0.093 0.000 0.796 68 E CB 1.929 31.606 29.700 -0.037 0.000 1.104 68 E HN 0.244 nan 8.360 nan 0.000 0.395 69 V N 5.168 124.874 119.914 -0.346 0.000 2.481 69 V HA 0.381 4.501 4.120 -0.000 0.000 0.286 69 V C -0.595 175.154 176.094 -0.576 0.000 1.042 69 V CA -0.431 61.696 62.300 -0.290 0.000 0.928 69 V CB 0.614 32.335 31.823 -0.170 0.000 0.986 69 V HN 0.529 nan 8.190 nan 0.000 0.462 70 F N 4.696 124.493 119.950 -0.255 0.000 2.508 70 F HA 0.819 5.346 4.527 -0.000 0.000 0.325 70 F C 0.006 175.618 175.800 -0.313 0.000 1.090 70 F CA -0.686 57.133 58.000 -0.301 0.000 0.945 70 F CB 1.589 40.267 39.000 -0.535 0.000 1.156 70 F HN 0.181 nan 8.300 nan 0.000 0.463 71 L N 1.628 122.624 121.223 -0.377 0.000 2.600 71 L HA 0.502 4.842 4.340 -0.000 0.000 0.257 71 L C -2.756 173.533 176.870 -0.968 0.000 1.048 71 L CA -2.376 52.058 54.840 -0.677 0.000 0.869 71 L CB 2.959 44.837 42.059 -0.303 0.000 1.482 71 L HN 0.273 nan 8.230 nan 0.000 0.408 72 P HA 0.036 nan 4.420 nan 0.000 0.269 72 P C 0.069 177.209 177.300 -0.268 0.000 1.209 72 P CA 0.115 62.891 63.100 -0.542 0.000 0.776 72 P CB 0.797 32.327 31.700 -0.283 0.000 0.876 73 A N 3.531 126.248 122.820 -0.172 0.000 1.958 73 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 73 A C 2.007 179.534 177.584 -0.096 0.000 1.178 73 A CA 2.333 54.296 52.037 -0.124 0.000 0.642 73 A CB -1.308 17.621 19.000 -0.119 0.000 0.816 73 A HN 0.760 nan 8.150 nan 0.000 0.453 74 Q N 0.406 120.156 119.800 -0.083 0.000 2.167 74 Q HA 0.058 4.397 4.340 -0.000 0.000 0.202 74 Q C 0.976 176.945 176.000 -0.052 0.000 0.970 74 Q CA 0.938 56.706 55.803 -0.059 0.000 0.855 74 Q CB -1.452 27.259 28.738 -0.044 0.000 0.911 74 Q HN 0.733 nan 8.270 nan 0.000 0.438 75 V N 0.390 120.268 119.914 -0.061 0.000 2.953 75 V HA 0.136 4.256 4.120 -0.000 0.000 0.304 75 V C -1.931 174.148 176.094 -0.024 0.000 1.138 75 V CA -1.532 60.745 62.300 -0.038 0.000 1.266 75 V CB -0.330 31.467 31.823 -0.044 0.000 0.923 75 V HN 0.221 nan 8.190 nan 0.000 0.505 76 P HA 0.323 nan 4.420 nan 0.000 0.276 76 P C 0.628 177.935 177.300 0.011 0.000 1.244 76 P CA 0.075 63.168 63.100 -0.012 0.000 0.801 76 P CB 1.499 33.193 31.700 -0.010 0.000 1.006 77 A N 1.886 124.700 122.820 -0.011 0.000 2.032 77 A HA -0.173 4.146 4.320 -0.000 0.000 0.221 77 A C 2.337 179.990 177.584 0.115 0.000 1.165 77 A CA 2.082 54.138 52.037 0.031 0.000 0.645 77 A CB -1.541 17.354 19.000 -0.175 0.000 0.807 77 A HN 0.581 nan 8.150 nan 0.000 0.453 78 S N -0.709 115.026 115.700 0.059 0.000 2.368 78 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 78 S C 1.882 176.541 174.600 0.099 0.000 1.030 78 S CA 1.203 59.446 58.200 0.071 0.000 0.999 78 S CB -0.281 62.940 63.200 0.035 0.000 0.844 78 S HN 0.679 nan 8.310 nan 0.000 0.459 79 E N 0.897 121.149 120.200 0.088 0.000 2.049 79 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 79 E C 2.089 178.787 176.600 0.162 0.000 1.007 79 E CA 1.266 57.733 56.400 0.110 0.000 0.809 79 E CB -0.375 29.369 29.700 0.074 0.000 0.749 79 E HN 0.428 nan 8.360 nan 0.000 0.450 80 L N 1.033 122.346 121.223 0.150 0.000 1.989 80 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 80 L C 2.247 179.254 176.870 0.227 0.000 1.071 80 L CA 1.285 56.224 54.840 0.166 0.000 0.749 80 L CB -0.509 41.634 42.059 0.140 0.000 0.890 80 L HN 0.051 nan 8.230 nan 0.000 0.431 81 D N 0.104 120.649 120.400 0.242 0.000 2.149 81 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 81 D C 2.203 178.590 176.300 0.144 0.000 0.990 81 D CA 1.517 55.645 54.000 0.214 0.000 0.839 81 D CB -0.107 40.792 40.800 0.166 0.000 0.948 81 D HN 0.353 nan 8.370 nan 0.000 0.460 82 A N 0.723 123.627 122.820 0.139 0.000 1.877 82 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 82 A C 1.320 178.965 177.584 0.103 0.000 1.186 82 A CA 0.585 52.681 52.037 0.097 0.000 0.620 82 A CB -0.688 18.369 19.000 0.095 0.000 0.822 82 A HN 0.333 nan 8.150 nan 0.000 0.443 86 S N -0.696 114.964 115.700 -0.068 0.000 2.475 86 S HA 0.205 4.675 4.470 -0.000 0.000 0.224 86 S C 1.950 176.430 174.600 -0.200 0.000 1.042 86 S CA 1.058 59.188 58.200 -0.117 0.000 0.935 86 S CB 0.303 63.402 63.200 -0.168 0.000 0.801 86 S HN 0.267 nan 8.310 nan 0.000 0.509 87 R N -0.060 120.250 120.500 -0.317 0.000 2.250 87 R HA 0.496 4.836 4.340 -0.000 0.000 0.194 87 R C 1.418 177.611 176.300 -0.178 0.000 0.927 87 R CA 0.433 56.321 56.100 -0.354 0.000 1.052 87 R CB -0.037 29.959 30.300 -0.506 0.000 1.055 87 R HN 0.356 nan 8.270 nan 0.000 0.537 88 I N -1.572 119.001 120.570 0.005 0.000 3.341 88 I HA 0.026 4.196 4.170 -0.000 0.000 0.243 88 I C 1.645 177.831 176.117 0.116 0.000 1.094 88 I CA 0.384 61.751 61.300 0.111 0.000 1.507 88 I CB -1.419 36.722 38.000 0.236 0.000 1.441 88 I HN -0.032 nan 8.210 nan 0.000 0.465 89 Y N 3.581 123.914 120.300 0.054 0.000 2.096 89 Y HA -0.251 4.299 4.550 -0.000 0.000 0.276 89 Y C -0.120 175.798 175.900 0.030 0.000 1.209 89 Y CA 2.985 61.126 58.100 0.069 0.000 1.137 89 Y CB -1.957 36.539 38.460 0.060 0.000 0.956 89 Y HN 0.218 nan 8.280 nan 0.000 0.506 90 P HA -0.114 nan 4.420 nan 0.000 0.213 90 P C 0.843 178.109 177.300 -0.057 0.000 1.170 90 P CA 1.555 64.656 63.100 0.001 0.000 0.893 90 P CB -0.423 31.290 31.700 0.021 0.000 0.784 94 D N 1.002 121.353 120.400 -0.082 0.000 2.402 94 D HA 0.675 5.315 4.640 -0.000 0.000 0.252 94 D C -0.858 175.406 176.300 -0.060 0.000 1.294 94 D CA -0.220 53.743 54.000 -0.061 0.000 0.948 94 D CB 0.354 41.132 40.800 -0.037 0.000 1.202 94 D HN 0.537 nan 8.370 nan 0.000 0.561 95 I N 1.993 122.519 120.570 -0.072 0.000 2.714 95 I HA 0.245 4.415 4.170 -0.000 0.000 0.276 95 I C -2.049 174.033 176.117 -0.059 0.000 1.196 95 I CA -1.918 59.343 61.300 -0.066 0.000 1.068 95 I CB 2.094 40.042 38.000 -0.087 0.000 1.291 95 I HN 0.166 nan 8.210 nan 0.000 0.530 96 P HA -0.241 nan 4.420 nan 0.000 0.216 96 P C 1.773 179.050 177.300 -0.037 0.000 1.153 96 P CA 1.535 64.613 63.100 -0.036 0.000 0.858 96 P CB 0.366 32.050 31.700 -0.027 0.000 0.789 97 A N -0.864 121.932 122.820 -0.039 0.000 1.927 97 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 97 A C 2.133 179.689 177.584 -0.047 0.000 1.185 97 A CA 1.933 53.945 52.037 -0.041 0.000 0.639 97 A CB -1.646 17.328 19.000 -0.043 0.000 0.820 97 A HN 0.180 nan 8.150 nan 0.000 0.451 98 L N 0.675 121.864 121.223 -0.057 0.000 1.993 98 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 98 L C 2.802 179.640 176.870 -0.054 0.000 1.074 98 L CA 2.982 57.782 54.840 -0.067 0.000 0.746 98 L CB -1.095 40.908 42.059 -0.093 0.000 0.896 98 L HN 0.511 nan 8.230 nan 0.000 0.435 99 S N -1.053 114.615 115.700 -0.052 0.000 2.400 99 S HA -0.271 4.199 4.470 -0.000 0.000 0.234 99 S C 1.607 176.198 174.600 -0.014 0.000 1.049 99 S CA 1.603 59.783 58.200 -0.033 0.000 1.039 99 S CB -1.140 62.039 63.200 -0.034 0.000 0.856 99 S HN 0.597 nan 8.310 nan 0.000 0.465 100 D N 1.050 121.438 120.400 -0.018 0.000 2.371 100 D HA 0.133 4.773 4.640 -0.000 0.000 0.221 100 D C 1.561 177.859 176.300 -0.004 0.000 0.986 100 D CA 0.568 54.562 54.000 -0.010 0.000 0.899 100 D CB -0.019 40.771 40.800 -0.016 0.000 0.902 100 D HN 0.468 nan 8.370 nan 0.000 0.530 101 L N 0.165 121.384 121.223 -0.007 0.000 2.470 101 L HA 0.229 4.569 4.340 -0.000 0.000 0.219 101 L C 1.348 178.245 176.870 0.045 0.000 1.071 101 L CA 0.128 54.968 54.840 -0.000 0.000 0.850 101 L CB 0.238 42.274 42.059 -0.037 0.000 1.040 101 L HN -0.046 nan 8.230 nan 0.000 0.475 102 I N -3.883 116.717 120.570 0.050 0.000 3.205 102 I HA 0.339 4.509 4.170 -0.000 0.000 0.310 102 I C 1.080 177.264 176.117 0.111 0.000 1.089 102 I CA -0.425 60.950 61.300 0.124 0.000 1.023 102 I CB 1.625 39.684 38.000 0.098 0.000 1.269 102 I HN -0.076 nan 8.210 nan 0.000 0.512 103 T N -1.838 112.799 114.554 0.138 0.000 2.969 103 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 103 T C 0.623 175.366 174.700 0.073 0.000 1.021 103 T CA 0.429 62.585 62.100 0.093 0.000 1.003 103 T CB -0.331 68.592 68.868 0.092 0.000 1.040 103 T HN 0.955 nan 8.240 nan 0.000 0.492 107 A N 4.129 127.055 122.820 0.176 0.000 2.547 107 A HA 0.581 4.900 4.320 -0.000 0.000 0.233 107 A C 1.149 178.676 177.584 -0.094 0.000 1.067 107 A CA 1.234 53.217 52.037 -0.089 0.000 0.763 107 A CB 0.736 19.693 19.000 -0.073 0.000 1.007 107 A HN 1.788 nan 8.150 nan 0.000 0.506 108 S N 0.522 116.102 115.700 -0.199 0.000 3.597 108 S HA 0.557 5.027 4.470 -0.000 0.000 0.206 108 S C 0.704 175.241 174.600 -0.104 0.000 0.948 108 S CA 0.820 58.954 58.200 -0.110 0.000 0.863 108 S CB -0.116 63.024 63.200 -0.100 0.000 1.015 108 S HN 1.676 nan 8.310 nan 0.000 0.616 109 G N -0.358 108.354 108.800 -0.145 0.000 2.733 109 G HA2 0.626 4.586 3.960 -0.000 0.000 0.288 109 G HA3 0.626 4.586 3.960 -0.000 0.000 0.288 109 G C -2.255 172.609 174.900 -0.061 0.000 1.373 109 G CA -0.513 44.539 45.100 -0.080 0.000 0.895 109 G HN 0.406 nan 8.290 nan 0.000 0.479 110 Y N 0.970 121.177 120.300 -0.154 0.000 2.317 110 Y HA 0.386 4.936 4.550 -0.000 0.000 0.329 110 Y C -1.262 174.515 175.900 -0.205 0.000 1.101 110 Y CA -0.820 57.160 58.100 -0.200 0.000 1.228 110 Y CB 1.308 39.657 38.460 -0.185 0.000 1.123 110 Y HN 0.409 nan 8.280 nan 0.000 0.457 111 D N 4.459 124.652 120.400 -0.346 0.000 2.350 111 D HA 0.202 4.842 4.640 -0.000 0.000 0.245 111 D C -1.255 174.833 176.300 -0.353 0.000 1.036 111 D CA -0.373 53.509 54.000 -0.197 0.000 0.848 111 D CB 1.780 42.540 40.800 -0.066 0.000 1.307 111 D HN 0.439 nan 8.370 nan 0.000 0.469 112 Y N 1.427 121.701 120.300 -0.043 0.000 2.404 112 Y HA 0.275 4.825 4.550 -0.000 0.000 0.344 112 Y C 1.036 176.927 175.900 -0.016 0.000 0.970 112 Y CA -0.360 57.715 58.100 -0.042 0.000 1.180 112 Y CB 0.868 39.332 38.460 0.006 0.000 1.138 112 Y HN -0.070 nan 8.280 nan 0.000 0.510 113 R N 3.429 123.983 120.500 0.090 0.000 2.856 113 R HA 0.741 5.081 4.340 -0.000 0.000 0.258 113 R C -0.356 176.016 176.300 0.121 0.000 1.066 113 R CA -1.217 54.960 56.100 0.129 0.000 1.045 113 R CB 2.372 32.788 30.300 0.193 0.000 1.178 113 R HN 0.725 nan 8.270 nan 0.000 0.499 114 R N -0.713 119.770 120.500 -0.028 0.000 2.817 114 R HA 0.305 4.645 4.340 -0.000 0.000 0.268 114 R C -1.350 174.409 176.300 -0.902 0.000 1.027 114 R CA -0.915 54.963 56.100 -0.371 0.000 0.928 114 R CB 0.841 30.996 30.300 -0.241 0.000 1.228 114 R HN 0.397 nan 8.270 nan 0.000 0.469 115 D N 0.433 120.011 120.400 -1.370 0.000 2.453 115 D HA 0.174 4.814 4.640 -0.000 0.000 0.223 115 D C 0.819 176.815 176.300 -0.507 0.000 1.183 115 D CA 0.557 53.777 54.000 -1.299 0.000 0.933 115 D CB 0.747 40.580 40.800 -1.612 0.000 1.038 115 D HN 0.610 nan 8.370 nan 0.000 0.513 116 D N 2.261 122.489 120.400 -0.285 0.000 2.144 116 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 116 D C 1.660 177.902 176.300 -0.097 0.000 0.978 116 D CA 1.724 55.637 54.000 -0.145 0.000 0.833 116 D CB -0.909 39.849 40.800 -0.071 0.000 0.961 116 D HN 0.597 nan 8.370 nan 0.000 0.470 117 D N -0.472 119.888 120.400 -0.066 0.000 2.092 117 D HA 0.278 4.918 4.640 -0.000 0.000 0.193 117 D C 2.151 178.432 176.300 -0.032 0.000 0.994 117 D CA 2.762 56.749 54.000 -0.021 0.000 0.828 117 D CB -0.369 40.449 40.800 0.031 0.000 0.963 117 D HN 0.899 nan 8.370 nan 0.000 0.450 118 A N -2.397 120.391 122.820 -0.053 0.000 2.498 118 A HA 0.558 4.878 4.320 -0.000 0.000 0.238 118 A C 2.062 179.595 177.584 -0.083 0.000 1.225 118 A CA 1.237 53.251 52.037 -0.039 0.000 0.978 118 A CB 0.306 19.316 19.000 0.017 0.000 1.142 118 A HN 1.659 nan 8.150 nan 0.000 0.552 119 G N -1.551 107.139 108.800 -0.183 0.000 2.295 119 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.287 119 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.287 119 G C 0.820 175.621 174.900 -0.166 0.000 1.055 119 G CA 0.790 45.759 45.100 -0.218 0.000 0.922 119 G HN 1.532 nan 8.290 nan 0.000 0.503 120 L N -1.050 120.079 121.223 -0.158 0.000 2.298 120 L HA 0.674 5.014 4.340 -0.000 0.000 0.209 120 L C 1.696 178.619 176.870 0.088 0.000 1.084 120 L CA 1.579 56.443 54.840 0.040 0.000 0.816 120 L CB -0.721 41.473 42.059 0.225 0.000 0.967 120 L HN 1.042 nan 8.230 nan 0.000 0.460 121 W N -2.356 118.957 121.300 0.022 0.000 3.021 121 W HA 0.741 5.401 4.660 -0.000 0.000 0.337 121 W C -0.562 175.896 176.519 -0.102 0.000 1.171 121 W CA -0.448 56.825 57.345 -0.121 0.000 1.060 121 W CB 1.058 30.493 29.460 -0.042 0.000 1.472 121 W HN 0.064 nan 8.180 nan 0.000 0.594 122 S N 0.802 116.674 115.700 0.286 0.000 2.536 122 S HA 0.673 5.143 4.470 -0.000 0.000 0.271 122 S C -0.985 173.749 174.600 0.223 0.000 1.134 122 S CA -0.157 58.151 58.200 0.180 0.000 0.897 122 S CB 1.449 64.642 63.200 -0.011 0.000 1.094 122 S HN 0.896 nan 8.310 nan 0.000 0.473 123 S N 2.192 117.981 115.700 0.149 0.000 2.671 123 S HA 0.907 5.377 4.470 -0.000 0.000 0.277 123 S C -1.057 173.407 174.600 -0.226 0.000 1.165 123 S CA -0.552 57.522 58.200 -0.210 0.000 0.822 123 S CB 1.321 64.094 63.200 -0.712 0.000 1.150 123 S HN 1.618 nan 8.310 nan 0.000 0.479 124 A N 0.968 123.543 122.820 -0.409 0.000 2.332 124 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 124 A C -1.330 175.904 177.584 -0.584 0.000 1.153 124 A CA -0.452 51.236 52.037 -0.582 0.000 0.764 124 A CB 0.928 19.572 19.000 -0.594 0.000 1.174 124 A HN 0.757 nan 8.150 nan 0.000 0.467 125 D N 2.676 122.749 120.400 -0.545 0.000 2.373 125 D HA 0.415 5.055 4.640 -0.000 0.000 0.227 125 D C -0.979 175.050 176.300 -0.452 0.000 1.091 125 D CA -0.107 53.677 54.000 -0.359 0.000 0.840 125 D CB 1.076 41.797 40.800 -0.133 0.000 1.060 125 D HN 0.339 nan 8.370 nan 0.000 0.502 126 L N 4.443 125.456 121.223 -0.350 0.000 2.264 126 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 126 L C -0.274 176.441 176.870 -0.259 0.000 1.044 126 L CA -0.097 54.586 54.840 -0.262 0.000 0.807 126 L CB 1.075 43.104 42.059 -0.050 0.000 1.192 126 L HN 0.445 nan 8.230 nan 0.000 0.425 127 T N 1.480 115.821 114.554 -0.356 0.000 2.863 127 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 127 T C -0.717 173.748 174.700 -0.392 0.000 1.009 127 T CA -0.562 61.314 62.100 -0.373 0.000 0.989 127 T CB 1.121 69.722 68.868 -0.445 0.000 1.004 127 T HN 0.366 nan 8.240 nan 0.000 0.455 128 Y N 0.331 120.560 120.300 -0.118 0.000 2.536 128 Y HA 0.632 5.182 4.550 -0.000 0.000 0.347 128 Y C -0.293 175.589 175.900 -0.029 0.000 1.000 128 Y CA -1.289 56.780 58.100 -0.051 0.000 1.051 128 Y CB 2.201 40.639 38.460 -0.037 0.000 1.259 128 Y HN 0.548 nan 8.280 nan 0.000 0.468 129 V N 4.749 124.763 119.914 0.167 0.000 2.398 129 V HA 0.492 4.612 4.120 -0.000 0.000 0.286 129 V C -0.150 176.034 176.094 0.149 0.000 1.026 129 V CA -0.640 61.736 62.300 0.127 0.000 0.868 129 V CB 0.885 32.760 31.823 0.086 0.000 0.982 129 V HN 0.612 nan 8.190 nan 0.000 0.443 130 I N 2.368 123.042 120.570 0.173 0.000 2.846 130 I HA 0.964 5.134 4.170 -0.000 0.000 0.307 130 I C -0.222 176.062 176.117 0.278 0.000 1.053 130 I CA -0.542 60.879 61.300 0.201 0.000 1.050 130 I CB 2.779 40.891 38.000 0.186 0.000 1.239 130 I HN 0.609 nan 8.210 nan 0.000 0.439 131 T N 0.933 115.653 114.554 0.276 0.000 2.900 131 T HA 0.797 5.147 4.350 -0.000 0.000 0.295 131 T C -0.987 173.900 174.700 0.312 0.000 1.044 131 T CA -0.663 61.555 62.100 0.197 0.000 0.995 131 T CB 1.629 70.548 68.868 0.085 0.000 1.072 131 T HN 0.961 nan 8.240 nan 0.000 0.473 132 Y N -1.515 118.882 120.300 0.161 0.000 2.702 132 Y HA 0.706 5.256 4.550 -0.000 0.000 0.336 132 Y C -0.875 175.145 175.900 0.201 0.000 1.203 132 Y CA -1.376 56.810 58.100 0.144 0.000 1.072 132 Y CB 0.595 39.125 38.460 0.117 0.000 1.327 132 Y HN 0.683 nan 8.280 nan 0.000 0.456 133 E N 0.000 120.344 120.200 0.241 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.522 56.400 0.203 0.000 0.976 133 E CB 0.000 29.791 29.700 0.152 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440