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_J DATA FIRST_RESID 2 DATA SEQUENCE SHXKHTELRA AVLDALEKHD TGATFFDGRP AVFDEADFPA VAVYLTGAEY DATA SEQUENCE TGEELDSDTW QAELHIEVFL PAQVPASELD AWXESRIYPV XSDIPALSDL DATA SEQUENCE ITSXVASGYD YRRDDDAGLW SSADLTYVIT YE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.581 174.600 -0.032 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 6 H N -0.124 118.834 119.070 -0.186 0.000 2.321 6 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 6 H C 0.884 176.140 175.328 -0.119 0.000 1.087 6 H CA 1.699 57.639 56.048 -0.180 0.000 1.319 6 H CB 0.250 29.943 29.762 -0.116 0.000 1.379 6 H HN 0.195 nan 8.280 nan 0.000 0.501 7 T N 0.768 115.350 114.554 0.046 0.000 2.720 7 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 7 T C 1.738 176.426 174.700 -0.020 0.000 1.037 7 T CA 1.490 63.594 62.100 0.007 0.000 1.144 7 T CB -0.170 68.693 68.868 -0.010 0.000 0.864 7 T HN 0.487 nan 8.240 nan 0.000 0.444 8 E N 0.726 120.905 120.200 -0.036 0.000 2.106 8 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 8 E C 2.260 178.824 176.600 -0.061 0.000 0.984 8 E CA 0.764 57.135 56.400 -0.048 0.000 0.806 8 E CB -0.304 29.366 29.700 -0.050 0.000 0.750 8 E HN 0.431 nan 8.360 nan 0.000 0.458 9 L N 0.675 121.849 121.223 -0.082 0.000 1.976 9 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 9 L C 2.675 179.498 176.870 -0.079 0.000 1.071 9 L CA 1.400 56.174 54.840 -0.109 0.000 0.746 9 L CB -0.498 41.449 42.059 -0.187 0.000 0.890 9 L HN 0.058 nan 8.230 nan 0.000 0.432 10 R N -0.037 120.430 120.500 -0.055 0.000 2.091 10 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 10 R C 2.401 178.688 176.300 -0.023 0.000 1.136 10 R CA 1.397 57.484 56.100 -0.021 0.000 0.959 10 R CB -0.557 29.751 30.300 0.014 0.000 0.856 10 R HN 0.401 nan 8.270 nan 0.000 0.437 11 A N 1.364 124.164 122.820 -0.033 0.000 1.877 11 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 11 A C 2.412 179.961 177.584 -0.059 0.000 1.186 11 A CA 1.633 53.642 52.037 -0.046 0.000 0.620 11 A CB -0.661 18.312 19.000 -0.044 0.000 0.822 11 A HN 0.392 nan 8.150 nan 0.000 0.443 12 A N -0.690 122.095 122.820 -0.058 0.000 1.978 12 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 12 A C 2.183 179.727 177.584 -0.066 0.000 1.170 12 A CA 1.956 53.956 52.037 -0.063 0.000 0.636 12 A CB -0.740 18.222 19.000 -0.064 0.000 0.810 12 A HN 0.416 nan 8.150 nan 0.000 0.448 13 V N -0.442 119.435 119.914 -0.061 0.000 2.535 13 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 13 V C 2.449 178.521 176.094 -0.036 0.000 1.045 13 V CA 1.381 63.651 62.300 -0.051 0.000 1.058 13 V CB -0.544 31.252 31.823 -0.045 0.000 0.689 13 V HN 0.545 nan 8.190 nan 0.000 0.461 14 L N -0.282 120.911 121.223 -0.050 0.000 2.093 14 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 14 L C 2.402 179.138 176.870 -0.223 0.000 1.085 14 L CA 1.365 56.132 54.840 -0.121 0.000 0.755 14 L CB -0.631 41.364 42.059 -0.107 0.000 0.904 14 L HN 0.356 nan 8.230 nan 0.000 0.435 15 D N 0.462 120.772 120.400 -0.149 0.000 2.087 15 D HA -0.205 4.435 4.640 -0.000 0.000 0.192 15 D C 2.206 178.432 176.300 -0.123 0.000 0.993 15 D CA 1.724 55.640 54.000 -0.141 0.000 0.828 15 D CB -0.107 40.637 40.800 -0.094 0.000 0.968 15 D HN 0.302 nan 8.370 nan 0.000 0.448 16 A N 0.589 123.358 122.820 -0.085 0.000 1.940 16 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 16 A C 2.196 179.758 177.584 -0.037 0.000 1.176 16 A CA 1.090 53.093 52.037 -0.057 0.000 0.631 16 A CB -0.631 18.339 19.000 -0.050 0.000 0.814 16 A HN 0.161 nan 8.150 nan 0.000 0.446 17 L N -0.333 120.868 121.223 -0.037 0.000 2.217 17 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 17 L C 2.140 179.034 176.870 0.038 0.000 1.107 17 L CA 1.831 56.711 54.840 0.068 0.000 0.783 17 L CB -0.506 41.676 42.059 0.205 0.000 0.919 17 L HN 0.492 nan 8.230 nan 0.000 0.442 18 E N -0.756 119.295 120.200 -0.247 0.000 2.385 18 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 18 E C 1.476 178.050 176.600 -0.042 0.000 1.013 18 E CA 0.398 56.639 56.400 -0.264 0.000 0.866 18 E CB 0.123 29.509 29.700 -0.524 0.000 0.832 18 E HN 0.510 nan 8.360 nan 0.000 0.500 19 K N -1.083 119.296 120.400 -0.034 0.000 2.404 19 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 19 K C 1.215 177.828 176.600 0.022 0.000 1.023 19 K CA 0.812 57.096 56.287 -0.006 0.000 1.094 19 K CB 0.040 32.526 32.500 -0.023 0.000 0.841 19 K HN 0.176 nan 8.250 nan 0.000 0.523 20 H N 1.097 120.197 119.070 0.049 0.000 2.581 20 H HA 0.083 4.639 4.556 -0.000 0.000 0.275 20 H C -0.391 174.994 175.328 0.096 0.000 1.126 20 H CA -0.304 55.774 56.048 0.050 0.000 1.097 20 H CB -0.245 29.539 29.762 0.036 0.000 1.626 20 H HN 0.481 nan 8.280 nan 0.000 0.565 21 D N 0.526 121.023 120.400 0.162 0.000 2.313 21 D HA 0.121 4.761 4.640 -0.000 0.000 0.247 21 D C 0.875 177.283 176.300 0.180 0.000 1.094 21 D CA 0.704 54.858 54.000 0.257 0.000 0.925 21 D CB 1.667 42.685 40.800 0.365 0.000 1.188 21 D HN 0.255 nan 8.370 nan 0.000 0.430 22 T N -2.040 112.648 114.554 0.223 0.000 3.016 22 T HA 0.431 4.781 4.350 -0.000 0.000 0.271 22 T C 0.808 175.652 174.700 0.240 0.000 0.968 22 T CA 0.053 62.262 62.100 0.181 0.000 0.891 22 T CB 0.323 69.265 68.868 0.123 0.000 1.149 22 T HN 0.892 nan 8.240 nan 0.000 0.524 23 G N 0.511 109.498 108.800 0.312 0.000 2.496 23 G HA2 0.548 4.508 3.960 -0.000 0.000 0.220 23 G HA3 0.548 4.508 3.960 -0.000 0.000 0.220 23 G C -0.533 174.476 174.900 0.182 0.000 3.253 23 G CA -0.178 45.063 45.100 0.235 0.000 0.843 23 G HN 0.834 nan 8.290 nan 0.000 0.512 24 A N 0.326 123.232 122.820 0.143 0.000 2.567 24 A HA 0.990 5.310 4.320 -0.000 0.000 0.289 24 A C -0.336 177.221 177.584 -0.045 0.000 1.177 24 A CA -0.570 51.431 52.037 -0.060 0.000 0.694 24 A CB 1.585 20.483 19.000 -0.170 0.000 1.292 24 A HN 0.961 nan 8.150 nan 0.000 0.425 25 T N 1.182 115.649 114.554 -0.145 0.000 2.815 25 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 25 T C -1.197 173.524 174.700 0.035 0.000 1.000 25 T CA 0.156 62.264 62.100 0.015 0.000 0.958 25 T CB -0.001 68.920 68.868 0.087 0.000 0.944 25 T HN 0.318 nan 8.240 nan 0.000 0.442 26 F N 2.473 122.495 119.950 0.120 0.000 2.399 26 F HA 0.695 5.222 4.527 -0.000 0.000 0.334 26 F C -0.170 175.701 175.800 0.118 0.000 1.097 26 F CA -1.159 56.961 58.000 0.199 0.000 1.076 26 F CB 0.929 39.999 39.000 0.116 0.000 1.162 26 F HN 0.412 nan 8.300 nan 0.000 0.495 27 F N 0.619 120.695 119.950 0.210 0.000 2.520 27 F HA 0.274 4.801 4.527 -0.000 0.000 0.322 27 F C -0.366 175.508 175.800 0.123 0.000 1.103 27 F CA -1.471 56.588 58.000 0.097 0.000 0.926 27 F CB 1.680 40.678 39.000 -0.003 0.000 1.154 27 F HN 0.313 nan 8.300 nan 0.000 0.453 28 D N 1.946 122.471 120.400 0.208 0.000 2.443 28 D HA 0.543 5.183 4.640 -0.000 0.000 0.221 28 D C 0.082 176.466 176.300 0.140 0.000 1.097 28 D CA 0.447 54.539 54.000 0.153 0.000 0.865 28 D CB 0.396 41.237 40.800 0.069 0.000 1.034 28 D HN 0.913 nan 8.370 nan 0.000 0.511 29 G N 2.579 111.493 108.800 0.190 0.000 2.570 29 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 29 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 29 G C -0.806 174.101 174.900 0.011 0.000 1.257 29 G CA -1.094 44.078 45.100 0.120 0.000 0.846 29 G HN 0.611 nan 8.290 nan 0.000 0.627 30 R N 1.527 121.816 120.500 -0.352 0.000 2.298 30 R HA 0.482 4.822 4.340 -0.000 0.000 0.310 30 R C -0.631 175.419 176.300 -0.416 0.000 1.068 30 R CA -0.891 54.850 56.100 -0.600 0.000 0.957 30 R CB 0.534 30.078 30.300 -1.260 0.000 1.003 30 R HN 0.562 nan 8.270 nan 0.000 0.454 31 P HA 0.160 nan 4.420 nan 0.000 0.333 31 P C -0.520 176.434 177.300 -0.577 0.000 1.343 31 P CA 0.089 62.821 63.100 -0.613 0.000 0.761 31 P CB 0.661 31.639 31.700 -1.203 0.000 1.701 32 A N -1.633 120.784 122.820 -0.672 0.000 1.657 32 A HA 0.540 4.860 4.320 -0.000 0.000 0.202 32 A C 0.980 178.314 177.584 -0.417 0.000 1.712 32 A CA 0.833 52.633 52.037 -0.396 0.000 1.203 32 A CB -0.680 18.186 19.000 -0.222 0.000 1.093 32 A HN 0.514 nan 8.150 nan 0.000 0.507 33 V N -1.021 118.609 119.914 -0.472 0.000 3.345 33 V HA 0.849 4.969 4.120 -0.000 0.000 0.308 33 V C -0.580 175.101 176.094 -0.688 0.000 1.168 33 V CA -0.958 61.162 62.300 -0.299 0.000 1.024 33 V CB 0.982 32.739 31.823 -0.111 0.000 1.211 33 V HN 0.383 nan 8.190 nan 0.000 0.461 34 F N -1.673 118.208 119.950 -0.116 0.000 2.654 34 F HA 0.570 5.097 4.527 -0.000 0.000 0.308 34 F C 0.109 175.840 175.800 -0.114 0.000 1.108 34 F CA -0.223 57.626 58.000 -0.251 0.000 0.957 34 F CB 1.385 40.079 39.000 -0.510 0.000 1.309 34 F HN 0.753 nan 8.300 nan 0.000 0.446 35 D N 0.079 120.522 120.400 0.072 0.000 2.163 35 D HA 0.517 5.157 4.640 -0.000 0.000 0.248 35 D C 0.841 177.187 176.300 0.076 0.000 1.035 35 D CA 0.310 54.354 54.000 0.073 0.000 0.872 35 D CB 1.261 42.087 40.800 0.043 0.000 1.183 35 D HN 0.873 nan 8.370 nan 0.000 0.445 36 E N -0.161 120.151 120.200 0.187 0.000 2.136 36 E HA -0.068 4.282 4.350 -0.000 0.000 0.202 36 E C 2.261 179.002 176.600 0.235 0.000 1.019 36 E CA 2.340 58.913 56.400 0.288 0.000 0.819 36 E CB -0.809 28.999 29.700 0.180 0.000 0.739 36 E HN 1.238 nan 8.360 nan 0.000 0.458 37 A N 0.549 123.431 122.820 0.102 0.000 2.206 37 A HA -0.016 4.304 4.320 -0.000 0.000 0.211 37 A C 1.841 179.426 177.584 0.002 0.000 1.158 37 A CA 1.268 53.341 52.037 0.060 0.000 0.761 37 A CB -0.083 18.941 19.000 0.040 0.000 0.801 37 A HN 0.442 nan 8.150 nan 0.000 0.473 38 D N -0.139 120.206 120.400 -0.091 0.000 2.117 38 D HA -0.034 4.606 4.640 -0.000 0.000 0.198 38 D C 0.086 176.220 176.300 -0.277 0.000 0.982 38 D CA 0.623 54.528 54.000 -0.158 0.000 0.828 38 D CB -0.223 40.487 40.800 -0.149 0.000 0.967 38 D HN 0.482 nan 8.370 nan 0.000 0.464 39 F N 2.229 122.095 119.950 -0.141 0.000 2.572 39 F HA 0.138 4.665 4.527 -0.000 0.000 0.370 39 F C -1.448 174.206 175.800 -0.242 0.000 1.103 39 F CA -1.685 56.168 58.000 -0.245 0.000 1.286 39 F CB -0.178 38.690 39.000 -0.221 0.000 1.105 39 F HN -0.140 nan 8.300 nan 0.000 0.583 40 P HA 0.254 nan 4.420 nan 0.000 0.282 40 P C -1.139 175.938 177.300 -0.371 0.000 1.274 40 P CA -0.232 62.642 63.100 -0.376 0.000 0.770 40 P CB 1.164 32.292 31.700 -0.954 0.000 0.867 41 A N 4.068 126.714 122.820 -0.289 0.000 2.290 41 A HA 0.512 4.832 4.320 -0.000 0.000 0.310 41 A C -0.250 177.288 177.584 -0.078 0.000 1.202 41 A CA -0.575 51.317 52.037 -0.242 0.000 0.837 41 A CB 0.702 19.369 19.000 -0.555 0.000 1.139 41 A HN 0.389 nan 8.150 nan 0.000 0.509 42 V N 2.046 121.908 119.914 -0.086 0.000 2.448 42 V HA 0.684 4.804 4.120 -0.000 0.000 0.295 42 V C 0.402 176.638 176.094 0.238 0.000 1.025 42 V CA -0.142 62.176 62.300 0.032 0.000 0.859 42 V CB 1.276 32.989 31.823 -0.183 0.000 0.988 42 V HN 1.184 nan 8.190 nan 0.000 0.431 43 A N 4.616 127.645 122.820 0.348 0.000 2.374 43 A HA 0.933 5.253 4.320 -0.000 0.000 0.317 43 A C -1.060 176.752 177.584 0.381 0.000 1.094 43 A CA -0.611 51.674 52.037 0.412 0.000 0.765 43 A CB 1.962 21.215 19.000 0.422 0.000 1.268 43 A HN 0.661 nan 8.150 nan 0.000 0.438 44 V N 2.919 123.049 119.914 0.360 0.000 2.483 44 V HA 0.652 4.772 4.120 -0.000 0.000 0.297 44 V C -1.022 175.218 176.094 0.243 0.000 1.027 44 V CA -0.315 62.110 62.300 0.209 0.000 0.855 44 V CB 0.621 32.547 31.823 0.172 0.000 0.995 44 V HN 1.021 nan 8.190 nan 0.000 0.424 45 Y N 3.350 123.709 120.300 0.099 0.000 2.689 45 Y HA 0.849 5.399 4.550 -0.000 0.000 0.333 45 Y C -1.661 174.270 175.900 0.050 0.000 1.208 45 Y CA -1.629 56.493 58.100 0.036 0.000 1.055 45 Y CB 1.446 39.897 38.460 -0.015 0.000 1.304 45 Y HN 0.381 nan 8.280 nan 0.000 0.455 46 L N 2.027 123.351 121.223 0.170 0.000 2.334 46 L HA 0.879 5.219 4.340 -0.000 0.000 0.273 46 L C -0.464 176.525 176.870 0.198 0.000 1.013 46 L CA -0.822 54.084 54.840 0.109 0.000 0.816 46 L CB 2.469 44.478 42.059 -0.082 0.000 1.278 46 L HN 0.980 nan 8.230 nan 0.000 0.431 47 T N -2.755 111.939 114.554 0.232 0.000 2.900 47 T HA 0.562 4.912 4.350 -0.000 0.000 0.303 47 T C 0.521 175.352 174.700 0.219 0.000 1.142 47 T CA -0.130 62.110 62.100 0.234 0.000 1.007 47 T CB 1.790 70.845 68.868 0.311 0.000 1.156 47 T HN 0.983 nan 8.240 nan 0.000 0.490 48 G N 0.709 109.623 108.800 0.191 0.000 2.258 48 G HA2 0.061 4.021 3.960 -0.000 0.000 0.274 48 G HA3 0.061 4.021 3.960 -0.000 0.000 0.274 48 G C 0.442 175.471 174.900 0.215 0.000 1.021 48 G CA 0.093 45.300 45.100 0.179 0.000 0.798 48 G HN 1.661 nan 8.290 nan 0.000 0.507 49 A N 0.190 123.176 122.820 0.276 0.000 2.491 49 A HA 0.568 4.888 4.320 -0.000 0.000 0.261 49 A C 0.611 178.512 177.584 0.528 0.000 1.101 49 A CA 0.886 53.186 52.037 0.438 0.000 0.772 49 A CB 0.126 19.408 19.000 0.471 0.000 1.043 49 A HN 1.274 nan 8.150 nan 0.000 0.501 50 E N 2.300 122.736 120.200 0.394 0.000 2.343 50 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 50 E C -1.161 175.016 176.600 -0.705 0.000 0.910 50 E CA -0.905 55.451 56.400 -0.074 0.000 0.757 50 E CB 0.824 30.492 29.700 -0.054 0.000 1.218 50 E HN 0.542 nan 8.360 nan 0.000 0.435 51 Y N 1.625 120.882 120.300 -1.739 0.000 2.597 51 Y HA 0.112 4.662 4.550 -0.000 0.000 0.336 51 Y C 0.679 176.120 175.900 -0.765 0.000 1.216 51 Y CA 1.302 58.302 58.100 -1.834 0.000 1.463 51 Y CB 1.566 39.257 38.460 -1.281 0.000 1.303 51 Y HN 0.782 nan 8.280 nan 0.000 0.576 52 T N 2.736 116.544 114.554 -1.244 0.000 3.009 52 T HA 0.174 4.524 4.350 -0.000 0.000 0.267 52 T C 0.926 175.178 174.700 -0.746 0.000 0.942 52 T CA 0.420 62.061 62.100 -0.764 0.000 0.883 52 T CB -0.412 68.199 68.868 -0.428 0.000 1.192 52 T HN 0.848 nan 8.240 nan 0.000 0.524 53 G N 0.892 109.045 108.800 -1.078 0.000 3.471 53 G HA2 0.442 4.402 3.960 -0.000 0.000 0.254 53 G HA3 0.442 4.402 3.960 -0.000 0.000 0.254 53 G C 0.805 175.522 174.900 -0.305 0.000 1.199 53 G CA 0.693 45.467 45.100 -0.544 0.000 1.683 53 G HN 0.575 nan 8.290 nan 0.000 0.625 54 E N 0.052 120.113 120.200 -0.232 0.000 2.022 54 E HA 0.072 4.422 4.350 -0.000 0.000 0.190 54 E C 2.255 178.851 176.600 -0.005 0.000 0.973 54 E CA 1.430 57.840 56.400 0.017 0.000 0.816 54 E CB -1.069 28.662 29.700 0.052 0.000 0.781 54 E HN 0.562 nan 8.360 nan 0.000 0.456 55 E N 0.638 120.815 120.200 -0.037 0.000 2.065 55 E HA 0.021 4.371 4.350 -0.000 0.000 0.201 55 E C 1.569 178.156 176.600 -0.022 0.000 1.016 55 E CA 1.407 57.792 56.400 -0.026 0.000 0.818 55 E CB -0.781 28.897 29.700 -0.036 0.000 0.749 55 E HN 0.547 nan 8.360 nan 0.000 0.453 56 L N -1.028 120.171 121.223 -0.039 0.000 2.472 56 L HA 0.546 4.886 4.340 -0.000 0.000 0.256 56 L C 0.889 177.749 176.870 -0.017 0.000 1.111 56 L CA -0.046 54.777 54.840 -0.029 0.000 0.800 56 L CB 1.210 43.243 42.059 -0.043 0.000 1.286 56 L HN 0.391 nan 8.230 nan 0.000 0.479 57 D N 0.182 120.580 120.400 -0.003 0.000 2.518 57 D HA 0.474 5.114 4.640 -0.000 0.000 0.230 57 D C -0.234 176.078 176.300 0.019 0.000 1.138 57 D CA -0.264 53.748 54.000 0.020 0.000 0.964 57 D CB 0.488 41.303 40.800 0.024 0.000 1.011 57 D HN 0.527 nan 8.370 nan 0.000 0.517 58 S N -0.757 114.946 115.700 0.006 0.000 2.564 58 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 58 S C -0.654 173.963 174.600 0.028 0.000 1.124 58 S CA -0.858 57.341 58.200 -0.000 0.000 0.869 58 S CB 1.928 65.098 63.200 -0.051 0.000 1.105 58 S HN 0.241 nan 8.310 nan 0.000 0.472 59 D N 1.424 121.882 120.400 0.097 0.000 2.561 59 D HA 0.125 4.765 4.640 -0.000 0.000 0.232 59 D C 0.326 176.742 176.300 0.194 0.000 1.198 59 D CA -0.087 54.056 54.000 0.238 0.000 0.826 59 D CB -0.362 40.571 40.800 0.222 0.000 0.992 59 D HN 0.689 nan 8.370 nan 0.000 0.490 60 T N -2.278 112.263 114.554 -0.023 0.000 2.889 60 T HA 0.419 4.769 4.350 -0.000 0.000 0.291 60 T C -0.376 174.221 174.700 -0.170 0.000 0.995 60 T CA -0.691 61.374 62.100 -0.059 0.000 1.092 60 T CB 1.439 70.238 68.868 -0.115 0.000 0.954 60 T HN 0.037 nan 8.240 nan 0.000 0.506 61 W N 0.655 121.699 121.300 -0.427 0.000 2.799 61 W HA 0.605 5.265 4.660 -0.000 0.000 0.349 61 W C -0.052 176.129 176.519 -0.563 0.000 1.100 61 W CA -0.808 56.241 57.345 -0.494 0.000 1.174 61 W CB 2.010 31.103 29.460 -0.610 0.000 1.427 61 W HN 0.816 nan 8.180 nan 0.000 0.547 62 Q N 1.521 121.283 119.800 -0.064 0.000 2.372 62 Q HA 0.794 5.134 4.340 -0.000 0.000 0.273 62 Q C -1.281 174.849 176.000 0.216 0.000 1.078 62 Q CA -0.600 55.223 55.803 0.034 0.000 0.806 62 Q CB 2.292 31.028 28.738 -0.005 0.000 1.332 62 Q HN 0.602 nan 8.270 nan 0.000 0.435 63 A N 2.588 125.584 122.820 0.293 0.000 2.599 63 A HA 0.531 4.851 4.320 -0.000 0.000 0.290 63 A C -1.796 175.901 177.584 0.189 0.000 1.101 63 A CA -0.696 51.508 52.037 0.278 0.000 0.674 63 A CB 1.918 21.130 19.000 0.354 0.000 1.277 63 A HN 0.756 nan 8.150 nan 0.000 0.419 64 E N 0.323 120.618 120.200 0.160 0.000 2.133 64 E HA 0.490 4.840 4.350 -0.000 0.000 0.274 64 E C -1.486 175.171 176.600 0.095 0.000 0.930 64 E CA -0.589 55.866 56.400 0.092 0.000 0.770 64 E CB 1.114 30.864 29.700 0.083 0.000 1.104 64 E HN 0.571 nan 8.360 nan 0.000 0.403 65 L N 6.264 127.502 121.223 0.025 0.000 2.265 65 L HA 0.293 4.633 4.340 -0.000 0.000 0.288 65 L C -1.049 175.777 176.870 -0.073 0.000 1.058 65 L CA -0.093 54.754 54.840 0.012 0.000 0.809 65 L CB 0.547 42.610 42.059 0.007 0.000 1.179 65 L HN 0.602 nan 8.230 nan 0.000 0.429 66 H N 6.036 124.931 119.070 -0.291 0.000 2.533 66 H HA 0.574 5.130 4.556 -0.000 0.000 0.343 66 H C -0.838 174.326 175.328 -0.274 0.000 1.160 66 H CA -0.785 55.028 56.048 -0.392 0.000 1.218 66 H CB 2.247 31.419 29.762 -0.984 0.000 1.566 66 H HN 0.518 nan 8.280 nan 0.000 0.522 67 I N 2.111 122.688 120.570 0.012 0.000 2.588 67 I HA 0.051 4.221 4.170 -0.000 0.000 0.278 67 I C -0.702 175.463 176.117 0.081 0.000 1.144 67 I CA -0.065 61.288 61.300 0.090 0.000 1.074 67 I CB 1.967 40.046 38.000 0.132 0.000 1.235 67 I HN 0.514 nan 8.210 nan 0.000 0.472 68 E N 5.957 126.227 120.200 0.116 0.000 2.129 68 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 68 E C -1.317 175.254 176.600 -0.049 0.000 0.900 68 E CA -0.626 55.762 56.400 -0.021 0.000 0.755 68 E CB 1.919 31.619 29.700 -0.000 0.000 1.117 68 E HN 0.288 nan 8.360 nan 0.000 0.410 69 V N 5.514 125.346 119.914 -0.135 0.000 2.498 69 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 69 V C -0.416 175.519 176.094 -0.265 0.000 1.048 69 V CA -0.181 62.081 62.300 -0.064 0.000 0.967 69 V CB 0.299 32.160 31.823 0.063 0.000 0.988 69 V HN 0.535 nan 8.190 nan 0.000 0.473 70 F N 4.929 124.767 119.950 -0.186 0.000 2.492 70 F HA 0.818 5.345 4.527 -0.000 0.000 0.327 70 F C 0.060 175.832 175.800 -0.046 0.000 1.079 70 F CA -0.748 57.149 58.000 -0.171 0.000 0.967 70 F CB 1.554 40.231 39.000 -0.538 0.000 1.169 70 F HN 0.183 nan 8.300 nan 0.000 0.472 71 L N 1.513 122.830 121.223 0.156 0.000 2.568 71 L HA 0.469 4.809 4.340 -0.000 0.000 0.257 71 L C -2.788 173.799 176.870 -0.472 0.000 1.024 71 L CA -2.372 52.385 54.840 -0.138 0.000 0.854 71 L CB 2.784 44.780 42.059 -0.104 0.000 1.460 71 L HN 0.265 nan 8.230 nan 0.000 0.409 72 P HA 0.038 nan 4.420 nan 0.000 0.265 72 P C -0.518 176.623 177.300 -0.266 0.000 1.193 72 P CA 0.051 62.759 63.100 -0.654 0.000 0.765 72 P CB 0.599 31.981 31.700 -0.530 0.000 0.823 73 A N 3.599 126.319 122.820 -0.167 0.000 2.521 73 A HA 0.335 4.655 4.320 -0.000 0.000 0.237 73 A C 1.455 178.980 177.584 -0.100 0.000 1.087 73 A CA 1.095 53.068 52.037 -0.106 0.000 0.777 73 A CB -1.287 17.645 19.000 -0.114 0.000 1.035 73 A HN 0.704 nan 8.150 nan 0.000 0.510 74 Q N -2.046 117.707 119.800 -0.079 0.000 2.374 74 Q HA -0.141 4.199 4.340 -0.000 0.000 0.218 74 Q C 0.631 176.596 176.000 -0.058 0.000 0.691 74 Q CA 1.468 57.232 55.803 -0.066 0.000 1.340 74 Q CB -2.913 25.787 28.738 -0.064 0.000 1.498 74 Q HN 2.194 nan 8.270 nan 0.000 0.739 75 V N 2.204 122.082 119.914 -0.060 0.000 2.649 75 V HA 0.613 4.733 4.120 -0.000 0.000 0.292 75 V C -1.607 174.471 176.094 -0.027 0.000 1.055 75 V CA -1.010 61.263 62.300 -0.046 0.000 1.023 75 V CB 1.638 33.428 31.823 -0.054 0.000 0.992 75 V HN 0.634 nan 8.190 nan 0.000 0.480 76 P HA 0.152 nan 4.420 nan 0.000 0.271 76 P C 0.447 177.747 177.300 -0.000 0.000 1.216 76 P CA 0.059 63.147 63.100 -0.019 0.000 0.776 76 P CB 1.214 32.906 31.700 -0.014 0.000 0.881 77 A N 3.317 126.119 122.820 -0.030 0.000 1.971 77 A HA -0.223 4.097 4.320 -0.000 0.000 0.222 77 A C 2.357 179.986 177.584 0.076 0.000 1.182 77 A CA 2.334 54.360 52.037 -0.018 0.000 0.649 77 A CB -1.569 17.306 19.000 -0.208 0.000 0.818 77 A HN 0.598 nan 8.150 nan 0.000 0.458 78 S N -0.803 114.923 115.700 0.044 0.000 2.419 78 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 78 S C 1.797 176.459 174.600 0.103 0.000 1.016 78 S CA 1.357 59.600 58.200 0.071 0.000 0.974 78 S CB -0.260 62.963 63.200 0.037 0.000 0.786 78 S HN 0.717 nan 8.310 nan 0.000 0.492 79 E N 0.734 120.990 120.200 0.093 0.000 2.072 79 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 79 E C 1.991 178.693 176.600 0.169 0.000 0.985 79 E CA 0.859 57.327 56.400 0.114 0.000 0.801 79 E CB -0.177 29.565 29.700 0.071 0.000 0.750 79 E HN 0.428 nan 8.360 nan 0.000 0.452 80 L N 1.130 122.455 121.223 0.169 0.000 1.994 80 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 80 L C 2.138 179.169 176.870 0.268 0.000 1.071 80 L CA 1.116 56.079 54.840 0.206 0.000 0.745 80 L CB -0.427 41.761 42.059 0.215 0.000 0.892 80 L HN 0.068 nan 8.230 nan 0.000 0.431 81 D N 0.266 120.841 120.400 0.293 0.000 2.133 81 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 81 D C 2.189 178.600 176.300 0.184 0.000 0.997 81 D CA 1.598 55.760 54.000 0.270 0.000 0.840 81 D CB -0.155 40.771 40.800 0.209 0.000 0.947 81 D HN 0.353 nan 8.370 nan 0.000 0.452 82 A N 0.802 123.722 122.820 0.168 0.000 1.902 82 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 82 A C 1.323 178.993 177.584 0.144 0.000 1.181 82 A CA 0.673 52.788 52.037 0.132 0.000 0.623 82 A CB -0.667 18.411 19.000 0.131 0.000 0.818 82 A HN 0.357 nan 8.150 nan 0.000 0.443 86 S N -0.166 115.489 115.700 -0.076 0.000 2.539 86 S HA 0.303 4.773 4.470 -0.000 0.000 0.226 86 S C 1.776 176.242 174.600 -0.224 0.000 1.054 86 S CA -0.322 57.790 58.200 -0.147 0.000 0.910 86 S CB 0.357 63.439 63.200 -0.198 0.000 0.818 86 S HN 0.032 nan 8.310 nan 0.000 0.490 87 R N 0.038 120.335 120.500 -0.339 0.000 2.446 87 R HA 0.490 4.830 4.340 -0.000 0.000 0.254 87 R C 0.681 176.943 176.300 -0.064 0.000 0.918 87 R CA 0.146 56.057 56.100 -0.314 0.000 1.069 87 R CB 0.180 30.033 30.300 -0.745 0.000 1.194 87 R HN 0.399 nan 8.270 nan 0.000 0.534 88 I N -1.454 119.129 120.570 0.023 0.000 3.809 88 I HA 0.010 4.180 4.170 -0.000 0.000 0.245 88 I C 1.902 178.109 176.117 0.151 0.000 1.119 88 I CA -0.028 61.352 61.300 0.134 0.000 1.597 88 I CB -1.483 36.646 38.000 0.214 0.000 1.605 88 I HN -0.111 nan 8.210 nan 0.000 0.441 89 Y N 3.417 123.769 120.300 0.087 0.000 2.062 89 Y HA -0.254 4.296 4.550 -0.000 0.000 0.273 89 Y C -0.413 175.524 175.900 0.061 0.000 1.206 89 Y CA 2.858 61.017 58.100 0.099 0.000 1.125 89 Y CB -1.998 36.510 38.460 0.079 0.000 0.951 89 Y HN 0.159 nan 8.280 nan 0.000 0.501 90 P HA -0.169 nan 4.420 nan 0.000 0.214 90 P C 0.697 177.942 177.300 -0.092 0.000 1.163 90 P CA 1.796 64.870 63.100 -0.044 0.000 0.889 90 P CB -0.181 31.522 31.700 0.006 0.000 0.790 94 D N 1.198 121.542 120.400 -0.093 0.000 2.586 94 D HA 0.625 5.265 4.640 -0.000 0.000 0.254 94 D C -0.744 175.515 176.300 -0.068 0.000 1.248 94 D CA -0.183 53.776 54.000 -0.068 0.000 0.843 94 D CB -0.237 40.531 40.800 -0.053 0.000 1.332 94 D HN 0.444 nan 8.370 nan 0.000 0.523 95 I N 1.181 121.705 120.570 -0.077 0.000 2.502 95 I HA 0.273 4.443 4.170 -0.000 0.000 0.276 95 I C -1.849 174.233 176.117 -0.060 0.000 1.057 95 I CA -2.072 59.184 61.300 -0.073 0.000 1.163 95 I CB 2.165 40.109 38.000 -0.094 0.000 1.288 95 I HN 0.110 nan 8.210 nan 0.000 0.479 96 P HA -0.155 nan 4.420 nan 0.000 0.216 96 P C 1.687 178.965 177.300 -0.036 0.000 1.153 96 P CA 1.051 64.129 63.100 -0.036 0.000 0.848 96 P CB 0.375 32.057 31.700 -0.030 0.000 0.787 97 A N -0.646 122.149 122.820 -0.041 0.000 1.917 97 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 97 A C 2.149 179.706 177.584 -0.045 0.000 1.182 97 A CA 1.688 53.701 52.037 -0.041 0.000 0.633 97 A CB -1.587 17.386 19.000 -0.046 0.000 0.819 97 A HN 0.178 nan 8.150 nan 0.000 0.448 98 L N -0.519 120.670 121.223 -0.056 0.000 2.131 98 L HA 0.064 4.404 4.340 -0.000 0.000 0.206 98 L C 2.814 179.657 176.870 -0.045 0.000 1.087 98 L CA 2.384 57.186 54.840 -0.063 0.000 0.767 98 L CB -0.845 41.160 42.059 -0.089 0.000 0.917 98 L HN 0.411 nan 8.230 nan 0.000 0.441 99 S N -0.855 114.821 115.700 -0.040 0.000 2.382 99 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 99 S C 1.783 176.379 174.600 -0.007 0.000 1.027 99 S CA 1.723 59.910 58.200 -0.021 0.000 0.991 99 S CB -0.677 62.509 63.200 -0.023 0.000 0.823 99 S HN 0.535 nan 8.310 nan 0.000 0.469 100 D N 0.531 120.924 120.400 -0.012 0.000 2.350 100 D HA 0.024 4.664 4.640 -0.000 0.000 0.216 100 D C 1.353 177.656 176.300 0.003 0.000 0.968 100 D CA 0.494 54.492 54.000 -0.004 0.000 0.894 100 D CB 0.117 40.911 40.800 -0.010 0.000 0.909 100 D HN 0.491 nan 8.370 nan 0.000 0.520 101 L N 0.332 121.554 121.223 -0.001 0.000 2.590 101 L HA 0.247 4.587 4.340 -0.000 0.000 0.227 101 L C 1.018 177.913 176.870 0.042 0.000 1.099 101 L CA 0.028 54.871 54.840 0.005 0.000 0.872 101 L CB 0.327 42.368 42.059 -0.030 0.000 1.088 101 L HN -0.037 nan 8.230 nan 0.000 0.479 102 I N -5.188 115.413 120.570 0.051 0.000 3.002 102 I HA 0.373 4.543 4.170 -0.000 0.000 0.310 102 I C 1.048 177.222 176.117 0.096 0.000 1.087 102 I CA -0.574 60.792 61.300 0.110 0.000 1.017 102 I CB 1.962 40.023 38.000 0.101 0.000 1.226 102 I HN -0.095 nan 8.210 nan 0.000 0.443 103 T N -0.738 113.890 114.554 0.122 0.000 3.031 103 T HA 0.230 4.580 4.350 -0.000 0.000 0.254 103 T C 0.760 175.500 174.700 0.067 0.000 1.060 103 T CA 0.711 62.859 62.100 0.081 0.000 1.135 103 T CB -0.334 68.578 68.868 0.074 0.000 0.896 103 T HN 0.980 nan 8.240 nan 0.000 0.472 107 A N 3.742 126.555 122.820 -0.012 0.000 2.448 107 A HA 0.688 5.008 4.320 -0.000 0.000 0.239 107 A C 1.033 178.498 177.584 -0.199 0.000 1.080 107 A CA 1.077 52.900 52.037 -0.357 0.000 0.779 107 A CB 1.022 19.832 19.000 -0.317 0.000 1.026 107 A HN 1.550 nan 8.150 nan 0.000 0.499 108 S N -0.156 115.394 115.700 -0.250 0.000 3.627 108 S HA 0.574 5.044 4.470 -0.000 0.000 0.190 108 S C 0.701 175.235 174.600 -0.110 0.000 0.880 108 S CA 0.732 58.853 58.200 -0.131 0.000 0.894 108 S CB -0.030 63.104 63.200 -0.109 0.000 1.095 108 S HN 1.574 nan 8.310 nan 0.000 0.655 109 G N -0.503 108.224 108.800 -0.121 0.000 2.866 109 G HA2 0.611 4.571 3.960 -0.000 0.000 0.289 109 G HA3 0.611 4.571 3.960 -0.000 0.000 0.289 109 G C -2.264 172.629 174.900 -0.012 0.000 1.396 109 G CA -0.450 44.617 45.100 -0.055 0.000 0.848 109 G HN 0.362 nan 8.290 nan 0.000 0.515 110 Y N 1.105 121.316 120.300 -0.147 0.000 2.359 110 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 110 Y C -1.150 174.603 175.900 -0.245 0.000 1.098 110 Y CA -0.843 57.133 58.100 -0.206 0.000 1.272 110 Y CB 1.194 39.527 38.460 -0.212 0.000 1.112 110 Y HN 0.390 nan 8.280 nan 0.000 0.481 111 D N 4.483 124.656 120.400 -0.378 0.000 2.185 111 D HA 0.189 4.829 4.640 -0.000 0.000 0.247 111 D C -1.133 174.912 176.300 -0.424 0.000 1.027 111 D CA -0.313 53.530 54.000 -0.260 0.000 0.861 111 D CB 1.675 42.427 40.800 -0.080 0.000 1.202 111 D HN 0.427 nan 8.370 nan 0.000 0.453 112 Y N 1.424 121.691 120.300 -0.054 0.000 2.404 112 Y HA 0.302 4.852 4.550 -0.000 0.000 0.344 112 Y C 0.929 176.824 175.900 -0.008 0.000 0.970 112 Y CA -0.437 57.636 58.100 -0.045 0.000 1.180 112 Y CB 0.902 39.361 38.460 -0.001 0.000 1.138 112 Y HN -0.030 nan 8.280 nan 0.000 0.510 113 R N 1.648 122.218 120.500 0.117 0.000 2.856 113 R HA 0.969 5.309 4.340 -0.000 0.000 0.258 113 R C -0.029 176.341 176.300 0.116 0.000 1.066 113 R CA -1.155 55.029 56.100 0.140 0.000 1.045 113 R CB 1.147 31.568 30.300 0.201 0.000 1.178 113 R HN 0.640 nan 8.270 nan 0.000 0.499 114 R N 0.327 120.790 120.500 -0.062 0.000 2.922 114 R HA 0.306 4.646 4.340 -0.000 0.000 0.256 114 R C -1.402 174.295 176.300 -1.006 0.000 1.138 114 R CA -0.790 55.037 56.100 -0.455 0.000 0.995 114 R CB 0.449 30.585 30.300 -0.273 0.000 1.226 114 R HN 0.768 nan 8.270 nan 0.000 0.481 115 D N -0.225 119.360 120.400 -1.357 0.000 2.347 115 D HA 0.369 5.009 4.640 -0.000 0.000 0.235 115 D C 1.139 177.180 176.300 -0.431 0.000 1.149 115 D CA 0.934 54.232 54.000 -1.169 0.000 0.850 115 D CB 1.081 41.012 40.800 -1.449 0.000 1.061 115 D HN 0.652 nan 8.370 nan 0.000 0.487 116 D N 2.631 122.914 120.400 -0.196 0.000 2.097 116 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 116 D C 1.579 177.839 176.300 -0.067 0.000 0.989 116 D CA 2.041 55.985 54.000 -0.093 0.000 0.827 116 D CB -1.185 39.604 40.800 -0.020 0.000 0.966 116 D HN 0.625 nan 8.370 nan 0.000 0.456 117 D N -0.215 120.166 120.400 -0.030 0.000 2.182 117 D HA 0.340 4.980 4.640 -0.000 0.000 0.193 117 D C 1.362 177.643 176.300 -0.031 0.000 0.999 117 D CA 2.598 56.594 54.000 -0.007 0.000 0.850 117 D CB -0.500 40.322 40.800 0.037 0.000 0.994 117 D HN 1.149 nan 8.370 nan 0.000 0.450 118 A N -2.137 120.656 122.820 -0.046 0.000 2.469 118 A HA 0.657 4.977 4.320 -0.000 0.000 0.299 118 A C 0.996 178.511 177.584 -0.115 0.000 1.098 118 A CA 0.164 52.169 52.037 -0.053 0.000 0.737 118 A CB 1.861 20.858 19.000 -0.006 0.000 1.312 118 A HN 0.927 nan 8.150 nan 0.000 0.414 119 G N 0.543 109.282 108.800 -0.101 0.000 3.263 119 G HA2 0.359 4.319 3.960 -0.000 0.000 0.246 119 G HA3 0.359 4.319 3.960 -0.000 0.000 0.246 119 G C 0.545 175.382 174.900 -0.105 0.000 0.982 119 G CA -0.068 44.951 45.100 -0.135 0.000 1.897 119 G HN 0.497 nan 8.290 nan 0.000 0.624 120 L N -0.417 120.751 121.223 -0.093 0.000 2.102 120 L HA 0.231 4.571 4.340 -0.000 0.000 0.202 120 L C 1.514 178.459 176.870 0.124 0.000 1.076 120 L CA 1.168 56.043 54.840 0.058 0.000 0.761 120 L CB -0.557 41.632 42.059 0.215 0.000 0.921 120 L HN 0.663 nan 8.230 nan 0.000 0.444 121 W N -1.239 120.128 121.300 0.112 0.000 2.929 121 W HA 0.584 5.244 4.660 -0.000 0.000 0.345 121 W C -0.692 175.869 176.519 0.070 0.000 1.151 121 W CA -0.827 56.577 57.345 0.097 0.000 1.111 121 W CB 1.355 31.022 29.460 0.345 0.000 1.449 121 W HN -0.228 nan 8.180 nan 0.000 0.572 122 S N 1.115 117.083 115.700 0.447 0.000 2.541 122 S HA 0.710 5.180 4.470 -0.000 0.000 0.280 122 S C -0.916 173.888 174.600 0.340 0.000 1.112 122 S CA -0.197 58.163 58.200 0.267 0.000 0.925 122 S CB 1.424 64.660 63.200 0.059 0.000 1.067 122 S HN 0.867 nan 8.310 nan 0.000 0.479 123 S N 2.292 118.130 115.700 0.230 0.000 2.656 123 S HA 0.893 5.363 4.470 -0.000 0.000 0.273 123 S C -1.167 173.364 174.600 -0.114 0.000 1.168 123 S CA -0.589 57.554 58.200 -0.095 0.000 0.817 123 S CB 1.248 64.044 63.200 -0.673 0.000 1.146 123 S HN 1.571 nan 8.310 nan 0.000 0.475 124 A N 0.948 123.596 122.820 -0.287 0.000 2.357 124 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 124 A C -1.411 175.863 177.584 -0.517 0.000 1.121 124 A CA -0.434 51.315 52.037 -0.480 0.000 0.742 124 A CB 1.010 19.744 19.000 -0.444 0.000 1.181 124 A HN 0.765 nan 8.150 nan 0.000 0.454 125 D N 2.557 122.650 120.400 -0.512 0.000 2.329 125 D HA 0.437 5.077 4.640 -0.000 0.000 0.232 125 D C -0.991 175.091 176.300 -0.364 0.000 1.088 125 D CA -0.086 53.731 54.000 -0.306 0.000 0.835 125 D CB 1.121 41.870 40.800 -0.084 0.000 1.078 125 D HN 0.347 nan 8.370 nan 0.000 0.495 126 L N 4.368 125.461 121.223 -0.217 0.000 2.264 126 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 126 L C -0.290 176.557 176.870 -0.039 0.000 1.044 126 L CA -0.051 54.743 54.840 -0.077 0.000 0.807 126 L CB 1.152 43.299 42.059 0.146 0.000 1.192 126 L HN 0.475 nan 8.230 nan 0.000 0.425 127 T N 1.319 115.792 114.554 -0.135 0.000 2.863 127 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 127 T C -0.880 173.708 174.700 -0.187 0.000 1.009 127 T CA -0.579 61.413 62.100 -0.181 0.000 0.989 127 T CB 1.210 69.851 68.868 -0.379 0.000 1.004 127 T HN 0.324 nan 8.240 nan 0.000 0.455 128 Y N 0.410 120.643 120.300 -0.113 0.000 2.462 128 Y HA 0.580 5.130 4.550 -0.000 0.000 0.346 128 Y C -0.246 175.630 175.900 -0.041 0.000 0.976 128 Y CA -1.323 56.749 58.100 -0.047 0.000 1.044 128 Y CB 2.099 40.545 38.460 -0.024 0.000 1.230 128 Y HN 0.575 nan 8.280 nan 0.000 0.455 129 V N 5.502 125.489 119.914 0.123 0.000 2.432 129 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 129 V C 0.016 176.190 176.094 0.134 0.000 1.043 129 V CA -0.500 61.860 62.300 0.099 0.000 0.925 129 V CB 0.515 32.375 31.823 0.061 0.000 0.985 129 V HN 0.626 nan 8.190 nan 0.000 0.466 130 I N 2.542 123.206 120.570 0.157 0.000 2.740 130 I HA 0.937 5.107 4.170 -0.000 0.000 0.303 130 I C -0.095 176.172 176.117 0.250 0.000 1.044 130 I CA -0.498 60.915 61.300 0.188 0.000 1.064 130 I CB 2.672 40.780 38.000 0.180 0.000 1.249 130 I HN 0.601 nan 8.210 nan 0.000 0.433 131 T N 1.254 115.947 114.554 0.231 0.000 2.893 131 T HA 0.826 5.176 4.350 -0.000 0.000 0.291 131 T C -0.873 173.991 174.700 0.272 0.000 1.028 131 T CA -0.605 61.587 62.100 0.153 0.000 0.995 131 T CB 1.665 70.562 68.868 0.048 0.000 1.051 131 T HN 0.997 nan 8.240 nan 0.000 0.470 132 Y N -1.111 119.266 120.300 0.128 0.000 2.814 132 Y HA 0.671 5.221 4.550 -0.000 0.000 0.348 132 Y C -1.020 174.979 175.900 0.166 0.000 1.245 132 Y CA -1.367 56.802 58.100 0.115 0.000 1.086 132 Y CB 0.607 39.125 38.460 0.097 0.000 1.373 132 Y HN 0.931 nan 8.280 nan 0.000 0.451 133 E N 0.000 120.350 120.200 0.250 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.515 56.400 0.191 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