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_H 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 0.000 174.688 174.600 0.147 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 6 H N -0.260 118.696 119.070 -0.190 0.000 2.352 6 H HA -0.089 4.467 4.556 0.000 0.000 0.299 6 H C 0.876 176.133 175.328 -0.120 0.000 1.097 6 H CA 1.662 57.600 56.048 -0.183 0.000 1.311 6 H CB 0.313 29.994 29.762 -0.134 0.000 1.377 6 H HN 0.165 nan 8.280 nan 0.000 0.504 7 T N 0.531 115.106 114.554 0.035 0.000 2.708 7 T HA -0.131 4.219 4.350 0.000 0.000 0.266 7 T C 1.775 176.475 174.700 0.001 0.000 1.037 7 T CA 1.333 63.429 62.100 -0.007 0.000 1.146 7 T CB -0.135 68.691 68.868 -0.070 0.000 0.865 7 T HN 0.464 nan 8.240 nan 0.000 0.435 8 E N 0.761 120.969 120.200 0.012 0.000 2.058 8 E HA -0.086 4.264 4.350 0.000 0.000 0.194 8 E C 2.246 178.825 176.600 -0.034 0.000 0.997 8 E CA 0.892 57.295 56.400 0.006 0.000 0.801 8 E CB -0.329 29.373 29.700 0.004 0.000 0.746 8 E HN 0.392 nan 8.360 nan 0.000 0.450 9 L N 0.610 121.792 121.223 -0.068 0.000 1.956 9 L HA -0.250 4.090 4.340 0.000 0.000 0.216 9 L C 2.665 179.487 176.870 -0.080 0.000 1.073 9 L CA 1.561 56.337 54.840 -0.106 0.000 0.762 9 L CB -0.454 41.491 42.059 -0.191 0.000 0.889 9 L HN 0.083 nan 8.230 nan 0.000 0.433 10 R N -0.306 120.158 120.500 -0.060 0.000 2.105 10 R HA -0.162 4.178 4.340 0.000 0.000 0.239 10 R C 2.339 178.620 176.300 -0.033 0.000 1.135 10 R CA 1.282 57.362 56.100 -0.032 0.000 0.967 10 R CB -0.526 29.775 30.300 0.002 0.000 0.861 10 R HN 0.418 nan 8.270 nan 0.000 0.442 11 A N 1.395 124.196 122.820 -0.032 0.000 1.898 11 A HA -0.090 4.230 4.320 0.000 0.000 0.216 11 A C 2.414 179.966 177.584 -0.053 0.000 1.181 11 A CA 1.559 53.575 52.037 -0.036 0.000 0.620 11 A CB -0.616 18.377 19.000 -0.011 0.000 0.819 11 A HN 0.382 nan 8.150 nan 0.000 0.442 12 A N -0.438 122.351 122.820 -0.051 0.000 1.865 12 A HA -0.061 4.259 4.320 0.000 0.000 0.217 12 A C 2.268 179.809 177.584 -0.072 0.000 1.191 12 A CA 2.052 54.054 52.037 -0.058 0.000 0.623 12 A CB -1.082 17.883 19.000 -0.058 0.000 0.826 12 A HN 0.404 nan 8.150 nan 0.000 0.444 13 V N -0.048 119.821 119.914 -0.076 0.000 2.237 13 V HA -0.264 3.857 4.120 0.000 0.000 0.245 13 V C 2.587 178.627 176.094 -0.089 0.000 1.046 13 V CA 2.008 64.261 62.300 -0.079 0.000 1.007 13 V CB -0.901 30.879 31.823 -0.072 0.000 0.638 13 V HN 0.571 nan 8.190 nan 0.000 0.445 14 L N -0.091 121.075 121.223 -0.096 0.000 2.013 14 L HA -0.283 4.057 4.340 0.000 0.000 0.212 14 L C 2.363 179.065 176.870 -0.280 0.000 1.073 14 L CA 2.076 56.800 54.840 -0.192 0.000 0.753 14 L CB -0.788 41.182 42.059 -0.147 0.000 0.890 14 L HN 0.367 nan 8.230 nan 0.000 0.432 15 D N -0.242 120.052 120.400 -0.177 0.000 2.133 15 D HA -0.204 4.436 4.640 0.000 0.000 0.195 15 D C 2.157 178.377 176.300 -0.133 0.000 0.997 15 D CA 1.534 55.443 54.000 -0.152 0.000 0.840 15 D CB -0.092 40.654 40.800 -0.091 0.000 0.947 15 D HN 0.371 nan 8.370 nan 0.000 0.452 16 A N -0.092 122.666 122.820 -0.102 0.000 1.969 16 A HA -0.054 4.266 4.320 0.000 0.000 0.218 16 A C 2.189 179.749 177.584 -0.039 0.000 1.169 16 A CA 0.702 52.705 52.037 -0.058 0.000 0.635 16 A CB -0.530 18.439 19.000 -0.052 0.000 0.810 16 A HN 0.221 nan 8.150 nan 0.000 0.445 17 L N -0.031 121.133 121.223 -0.099 0.000 2.156 17 L HA -0.125 4.215 4.340 0.000 0.000 0.208 17 L C 2.226 179.084 176.870 -0.019 0.000 1.095 17 L CA 1.444 56.274 54.840 -0.016 0.000 0.770 17 L CB -0.475 41.596 42.059 0.020 0.000 0.914 17 L HN 0.644 nan 8.230 nan 0.000 0.439 18 E N -0.094 119.906 120.200 -0.334 0.000 2.465 18 E HA 0.008 4.358 4.350 0.000 0.000 0.191 18 E C 1.670 178.263 176.600 -0.011 0.000 1.053 18 E CA 0.530 56.820 56.400 -0.183 0.000 0.869 18 E CB 0.125 29.579 29.700 -0.410 0.000 0.977 18 E HN 0.375 nan 8.360 nan 0.000 0.483 19 K N 1.211 121.619 120.400 0.013 0.000 2.190 19 K HA -0.029 4.291 4.320 0.000 0.000 0.202 19 K C 1.704 178.350 176.600 0.077 0.000 1.045 19 K CA 1.001 57.307 56.287 0.031 0.000 0.976 19 K CB -1.039 31.471 32.500 0.015 0.000 0.849 19 K HN 0.374 nan 8.250 nan 0.000 0.468 20 H N 0.418 119.501 119.070 0.021 0.000 2.491 20 H HA 0.062 4.618 4.556 0.000 0.000 0.290 20 H C -0.467 174.895 175.328 0.056 0.000 1.050 20 H CA 1.481 57.547 56.048 0.031 0.000 1.309 20 H CB 0.227 30.006 29.762 0.029 0.000 1.392 20 H HN 0.510 nan 8.280 nan 0.000 0.554 21 D N -0.791 119.665 120.400 0.093 0.000 2.861 21 D HA 0.244 4.884 4.640 0.000 0.000 0.216 21 D C -0.871 175.555 176.300 0.209 0.000 1.323 21 D CA 0.175 54.236 54.000 0.101 0.000 0.917 21 D CB 0.981 41.917 40.800 0.227 0.000 1.582 21 D HN 0.329 nan 8.370 nan 0.000 0.576 22 T N 1.257 115.893 114.554 0.137 0.000 3.378 22 T HA 0.599 4.950 4.350 0.000 0.000 0.359 22 T C 0.826 175.610 174.700 0.139 0.000 1.815 22 T CA 0.052 62.239 62.100 0.145 0.000 1.509 22 T CB 0.104 69.016 68.868 0.074 0.000 1.049 22 T HN 0.550 nan 8.240 nan 0.000 0.705 23 G N -0.025 108.887 108.800 0.187 0.000 4.476 23 G HA2 0.491 4.451 3.960 0.000 0.000 0.169 23 G HA3 0.491 4.451 3.960 0.000 0.000 0.169 23 G C 0.374 175.326 174.900 0.087 0.000 0.802 23 G CA 0.569 45.741 45.100 0.120 0.000 0.782 23 G HN 0.981 nan 8.290 nan 0.000 0.461 24 A N 0.955 123.830 122.820 0.092 0.000 2.316 24 A HA 0.697 5.017 4.320 0.000 0.000 0.284 24 A C 0.611 177.934 177.584 -0.435 0.000 1.115 24 A CA 0.057 52.015 52.037 -0.132 0.000 0.812 24 A CB 0.314 19.261 19.000 -0.090 0.000 1.064 24 A HN 0.257 nan 8.150 nan 0.000 0.489 25 T N 1.921 116.241 114.554 -0.390 0.000 2.940 25 T HA 0.375 4.725 4.350 0.000 0.000 0.309 25 T C -0.657 173.626 174.700 -0.695 0.000 1.056 25 T CA 1.227 63.087 62.100 -0.399 0.000 1.137 25 T CB -0.459 68.299 68.868 -0.183 0.000 0.976 25 T HN 0.335 nan 8.240 nan 0.000 0.547 26 F N 1.405 121.119 119.950 -0.393 0.000 2.588 26 F HA 0.661 5.188 4.527 0.000 0.000 0.310 26 F C -0.624 174.749 175.800 -0.711 0.000 1.082 26 F CA -1.153 56.668 58.000 -0.298 0.000 0.929 26 F CB 1.844 40.767 39.000 -0.128 0.000 1.254 26 F HN 0.446 nan 8.300 nan 0.000 0.455 27 F N 0.901 121.000 119.950 0.247 0.000 2.578 27 F HA 0.258 4.785 4.527 0.000 0.000 0.311 27 F C 0.126 176.006 175.800 0.133 0.000 1.094 27 F CA -1.052 57.014 58.000 0.109 0.000 0.923 27 F CB 1.757 40.758 39.000 0.001 0.000 1.230 27 F HN 0.472 nan 8.300 nan 0.000 0.450 28 D N 0.781 121.323 120.400 0.236 0.000 2.491 28 D HA 0.379 5.019 4.640 0.000 0.000 0.228 28 D C 0.163 176.558 176.300 0.159 0.000 1.183 28 D CA 0.032 54.136 54.000 0.172 0.000 0.827 28 D CB 0.431 41.282 40.800 0.086 0.000 0.989 28 D HN 0.630 nan 8.370 nan 0.000 0.494 29 G N -0.381 108.513 108.800 0.158 0.000 2.623 29 G HA2 0.359 4.319 3.960 0.000 0.000 0.290 29 G HA3 0.359 4.319 3.960 0.000 0.000 0.290 29 G C -1.564 173.236 174.900 -0.167 0.000 1.437 29 G CA -1.170 43.937 45.100 0.011 0.000 0.798 29 G HN 0.123 nan 8.290 nan 0.000 0.488 30 R N 1.404 121.582 120.500 -0.537 0.000 2.216 30 R HA 0.431 4.771 4.340 0.000 0.000 0.332 30 R C -1.780 174.217 176.300 -0.504 0.000 1.056 30 R CA -1.074 54.648 56.100 -0.630 0.000 0.901 30 R CB 0.628 30.321 30.300 -1.012 0.000 1.039 30 R HN 0.436 nan 8.270 nan 0.000 0.456 31 P HA 0.212 nan 4.420 nan 0.000 0.278 31 P C -0.785 176.059 177.300 -0.760 0.000 1.258 31 P CA -0.331 62.209 63.100 -0.932 0.000 0.811 31 P CB 1.857 32.523 31.700 -1.723 0.000 1.063 32 A N 0.414 122.885 122.820 -0.581 0.000 2.138 32 A HA 0.503 4.823 4.320 0.000 0.000 0.203 32 A C 0.906 178.473 177.584 -0.029 0.000 1.286 32 A CA 0.835 52.791 52.037 -0.135 0.000 0.929 32 A CB -0.340 18.643 19.000 -0.030 0.000 0.975 32 A HN 0.561 nan 8.150 nan 0.000 0.480 33 V N -0.010 119.682 119.914 -0.370 0.000 2.495 33 V HA 0.769 4.889 4.120 0.000 0.000 0.298 33 V C -0.845 174.931 176.094 -0.530 0.000 1.031 33 V CA -0.924 61.261 62.300 -0.191 0.000 0.871 33 V CB 0.989 32.733 31.823 -0.132 0.000 0.988 33 V HN 0.163 nan 8.190 nan 0.000 0.432 34 F N 2.201 122.051 119.950 -0.166 0.000 2.618 34 F HA 0.652 5.179 4.527 0.000 0.000 0.332 34 F C 0.044 175.670 175.800 -0.291 0.000 1.061 34 F CA -0.916 56.876 58.000 -0.347 0.000 0.974 34 F CB 2.034 40.705 39.000 -0.550 0.000 1.310 34 F HN 0.560 nan 8.300 nan 0.000 0.491 35 D N 0.711 121.003 120.400 -0.180 0.000 2.381 35 D HA 0.283 4.923 4.640 0.000 0.000 0.235 35 D C 0.936 177.046 176.300 -0.318 0.000 1.068 35 D CA 0.359 54.259 54.000 -0.166 0.000 0.832 35 D CB 1.857 42.590 40.800 -0.112 0.000 1.101 35 D HN 0.771 nan 8.370 nan 0.000 0.515 36 E N 3.223 123.329 120.200 -0.157 0.000 2.149 36 E HA -0.327 4.024 4.350 0.000 0.000 0.215 36 E C 1.834 178.390 176.600 -0.073 0.000 1.055 36 E CA 2.539 58.919 56.400 -0.034 0.000 0.870 36 E CB -0.923 28.830 29.700 0.089 0.000 0.764 36 E HN 0.673 nan 8.360 nan 0.000 0.463 37 A N 1.001 123.780 122.820 -0.067 0.000 2.024 37 A HA -0.202 4.118 4.320 0.000 0.000 0.220 37 A C 2.086 179.619 177.584 -0.085 0.000 1.164 37 A CA 1.876 53.888 52.037 -0.042 0.000 0.643 37 A CB -0.371 18.612 19.000 -0.029 0.000 0.806 37 A HN 0.535 nan 8.150 nan 0.000 0.451 38 D N -0.399 119.885 120.400 -0.194 0.000 2.117 38 D HA -0.068 4.572 4.640 0.000 0.000 0.197 38 D C 0.378 176.585 176.300 -0.155 0.000 0.987 38 D CA 0.511 54.400 54.000 -0.185 0.000 0.829 38 D CB -0.389 40.299 40.800 -0.187 0.000 0.961 38 D HN 0.537 nan 8.370 nan 0.000 0.460 39 F N 2.282 122.192 119.950 -0.067 0.000 2.629 39 F HA 0.026 4.553 4.527 0.000 0.000 0.377 39 F C -1.329 174.330 175.800 -0.234 0.000 1.101 39 F CA -1.471 56.424 58.000 -0.175 0.000 1.301 39 F CB -0.093 38.811 39.000 -0.160 0.000 1.062 39 F HN -0.087 nan 8.300 nan 0.000 0.583 40 P HA 0.275 nan 4.420 nan 0.000 0.281 40 P C -1.262 175.903 177.300 -0.225 0.000 1.252 40 P CA -0.373 62.512 63.100 -0.359 0.000 0.778 40 P CB 1.403 32.378 31.700 -1.209 0.000 0.895 41 A N 3.440 126.272 122.820 0.021 0.000 2.305 41 A HA 0.564 4.884 4.320 0.000 0.000 0.322 41 A C -0.483 177.222 177.584 0.201 0.000 1.187 41 A CA -0.625 51.492 52.037 0.133 0.000 0.825 41 A CB 0.899 20.119 19.000 0.367 0.000 1.164 41 A HN 0.373 nan 8.150 nan 0.000 0.498 42 V N 1.881 121.878 119.914 0.137 0.000 2.444 42 V HA 0.660 4.780 4.120 0.000 0.000 0.294 42 V C 0.302 176.684 176.094 0.480 0.000 1.022 42 V CA -0.253 62.217 62.300 0.282 0.000 0.850 42 V CB 1.340 33.288 31.823 0.209 0.000 0.992 42 V HN 1.189 nan 8.190 nan 0.000 0.426 43 A N 4.812 127.968 122.820 0.560 0.000 2.330 43 A HA 0.887 5.207 4.320 0.000 0.000 0.327 43 A C -0.892 176.978 177.584 0.476 0.000 1.155 43 A CA -0.560 51.824 52.037 0.578 0.000 0.803 43 A CB 1.655 21.041 19.000 0.644 0.000 1.208 43 A HN 0.655 nan 8.150 nan 0.000 0.477 44 V N 3.787 123.944 119.914 0.405 0.000 2.444 44 V HA 0.649 4.769 4.120 0.000 0.000 0.294 44 V C -0.859 175.404 176.094 0.282 0.000 1.022 44 V CA -0.241 62.196 62.300 0.229 0.000 0.850 44 V CB 0.397 32.304 31.823 0.140 0.000 0.992 44 V HN 0.968 nan 8.190 nan 0.000 0.426 45 Y N 3.447 123.800 120.300 0.089 0.000 2.725 45 Y HA 0.851 5.401 4.550 0.000 0.000 0.333 45 Y C -1.617 174.305 175.900 0.036 0.000 1.242 45 Y CA -1.644 56.472 58.100 0.027 0.000 1.059 45 Y CB 1.463 39.916 38.460 -0.012 0.000 1.306 45 Y HN 0.359 nan 8.280 nan 0.000 0.454 46 L N 1.842 123.152 121.223 0.145 0.000 2.354 46 L HA 0.902 5.242 4.340 0.000 0.000 0.269 46 L C -0.515 176.444 176.870 0.149 0.000 1.005 46 L CA -0.781 54.105 54.840 0.078 0.000 0.819 46 L CB 2.576 44.566 42.059 -0.114 0.000 1.311 46 L HN 0.993 nan 8.230 nan 0.000 0.423 47 T N -2.931 111.733 114.554 0.183 0.000 2.864 47 T HA 0.587 4.937 4.350 0.000 0.000 0.299 47 T C 0.570 175.388 174.700 0.197 0.000 1.166 47 T CA -0.114 62.098 62.100 0.187 0.000 1.007 47 T CB 1.762 70.763 68.868 0.221 0.000 1.219 47 T HN 0.988 nan 8.240 nan 0.000 0.506 48 G N 0.456 109.365 108.800 0.181 0.000 2.175 48 G HA2 0.005 3.965 3.960 0.000 0.000 0.265 48 G HA3 0.005 3.965 3.960 0.000 0.000 0.265 48 G C 0.519 175.554 174.900 0.225 0.000 0.979 48 G CA 0.159 45.365 45.100 0.177 0.000 0.663 48 G HN 1.801 nan 8.290 nan 0.000 0.533 49 A N 0.518 123.511 122.820 0.289 0.000 2.553 49 A HA 0.480 4.800 4.320 0.000 0.000 0.258 49 A C 0.681 178.609 177.584 0.573 0.000 1.069 49 A CA 1.279 53.604 52.037 0.480 0.000 0.767 49 A CB -0.073 19.236 19.000 0.515 0.000 0.997 49 A HN 1.399 nan 8.150 nan 0.000 0.512 50 E N 2.720 123.184 120.200 0.440 0.000 2.331 50 E HA 0.418 4.768 4.350 0.000 0.000 0.275 50 E C -1.293 174.936 176.600 -0.618 0.000 0.895 50 E CA -0.898 55.496 56.400 -0.010 0.000 0.753 50 E CB 0.840 30.525 29.700 -0.026 0.000 1.216 50 E HN 0.524 nan 8.360 nan 0.000 0.434 51 Y N 2.219 121.629 120.300 -1.484 0.000 2.497 51 Y HA 0.208 4.758 4.550 0.000 0.000 0.334 51 Y C 0.652 176.145 175.900 -0.678 0.000 1.199 51 Y CA 1.087 58.240 58.100 -1.578 0.000 1.425 51 Y CB 1.271 38.979 38.460 -1.253 0.000 1.291 51 Y HN 0.725 nan 8.280 nan 0.000 0.562 52 T N 0.116 113.893 114.554 -1.296 0.000 3.144 52 T HA 0.236 4.586 4.350 0.000 0.000 0.290 52 T C 0.850 175.051 174.700 -0.830 0.000 0.966 52 T CA 0.251 61.836 62.100 -0.858 0.000 0.907 52 T CB -0.209 68.392 68.868 -0.444 0.000 1.152 52 T HN 0.753 nan 8.240 nan 0.000 0.532 53 G N 1.187 109.232 108.800 -1.259 0.000 3.814 53 G HA2 0.266 4.226 3.960 0.000 0.000 0.293 53 G HA3 0.266 4.226 3.960 0.000 0.000 0.293 53 G C 0.661 175.414 174.900 -0.245 0.000 1.243 53 G CA -0.199 44.579 45.100 -0.536 0.000 1.053 53 G HN 0.546 nan 8.290 nan 0.000 0.562 54 E N 0.740 120.795 120.200 -0.241 0.000 2.230 54 E HA -0.082 4.268 4.350 0.000 0.000 0.192 54 E C 2.122 178.706 176.600 -0.026 0.000 0.987 54 E CA 0.930 57.325 56.400 -0.009 0.000 0.841 54 E CB 0.237 29.955 29.700 0.031 0.000 0.783 54 E HN 0.531 nan 8.360 nan 0.000 0.481 55 E N -0.107 120.052 120.200 -0.068 0.000 2.415 55 E HA -0.071 4.279 4.350 0.000 0.000 0.197 55 E C 1.530 178.108 176.600 -0.038 0.000 1.007 55 E CA 0.180 56.552 56.400 -0.045 0.000 0.890 55 E CB 0.223 29.891 29.700 -0.053 0.000 0.891 55 E HN 0.236 nan 8.360 nan 0.000 0.496 56 L N 1.081 122.274 121.223 -0.050 0.000 2.609 56 L HA 0.200 4.541 4.340 0.000 0.000 0.230 56 L C -0.390 176.472 176.870 -0.015 0.000 1.087 56 L CA 0.539 55.358 54.840 -0.035 0.000 0.874 56 L CB -0.240 41.790 42.059 -0.048 0.000 1.114 56 L HN 0.011 nan 8.230 nan 0.000 0.488 57 D N -0.589 119.807 120.400 -0.006 0.000 3.061 57 D HA -0.164 4.476 4.640 0.000 0.000 0.252 57 D C -0.285 176.044 176.300 0.048 0.000 1.080 57 D CA 0.709 54.730 54.000 0.034 0.000 0.871 57 D CB -0.812 40.005 40.800 0.028 0.000 1.018 57 D HN 0.159 nan 8.370 nan 0.000 0.425 58 S N 0.357 116.097 115.700 0.068 0.000 2.596 58 S HA 0.391 4.861 4.470 0.000 0.000 0.270 58 S C -1.412 173.301 174.600 0.188 0.000 1.155 58 S CA -0.771 57.482 58.200 0.088 0.000 0.827 58 S CB 1.089 64.313 63.200 0.040 0.000 1.130 58 S HN 0.153 nan 8.310 nan 0.000 0.467 59 D N 2.862 123.379 120.400 0.195 0.000 2.713 59 D HA 0.170 4.810 4.640 0.000 0.000 0.229 59 D C -0.049 176.429 176.300 0.296 0.000 1.136 59 D CA 0.072 54.250 54.000 0.297 0.000 1.010 59 D CB -0.346 40.575 40.800 0.201 0.000 1.084 59 D HN 0.475 nan 8.370 nan 0.000 0.495 60 T N -2.287 112.398 114.554 0.218 0.000 2.824 60 T HA 0.532 4.882 4.350 0.000 0.000 0.282 60 T C -0.500 174.158 174.700 -0.070 0.000 0.993 60 T CA -0.875 61.268 62.100 0.071 0.000 0.967 60 T CB 1.558 70.396 68.868 -0.051 0.000 0.960 60 T HN 0.069 nan 8.240 nan 0.000 0.441 61 W N 0.948 122.077 121.300 -0.285 0.000 2.671 61 W HA 0.700 5.360 4.660 0.000 0.000 0.360 61 W C -0.024 176.198 176.519 -0.495 0.000 1.128 61 W CA -0.692 56.424 57.345 -0.382 0.000 1.184 61 W CB 1.715 30.855 29.460 -0.533 0.000 1.415 61 W HN 0.880 nan 8.180 nan 0.000 0.604 62 Q N 1.193 120.978 119.800 -0.025 0.000 2.295 62 Q HA 0.676 5.016 4.340 0.000 0.000 0.268 62 Q C -1.510 174.626 176.000 0.227 0.000 1.010 62 Q CA -0.475 55.355 55.803 0.045 0.000 0.856 62 Q CB 1.961 30.698 28.738 -0.000 0.000 1.349 62 Q HN 0.594 nan 8.270 nan 0.000 0.412 63 A N 2.922 125.934 122.820 0.319 0.000 2.564 63 A HA 0.668 4.988 4.320 0.000 0.000 0.288 63 A C -1.645 176.054 177.584 0.192 0.000 1.164 63 A CA -0.688 51.520 52.037 0.286 0.000 0.712 63 A CB 2.040 21.241 19.000 0.336 0.000 1.303 63 A HN 0.749 nan 8.150 nan 0.000 0.418 64 E N 0.265 120.560 120.200 0.157 0.000 2.113 64 E HA 0.478 4.828 4.350 0.000 0.000 0.273 64 E C -1.584 175.074 176.600 0.098 0.000 0.924 64 E CA -0.584 55.869 56.400 0.088 0.000 0.764 64 E CB 1.103 30.855 29.700 0.086 0.000 1.104 64 E HN 0.526 nan 8.360 nan 0.000 0.406 65 L N 6.176 127.412 121.223 0.023 0.000 2.265 65 L HA 0.278 4.618 4.340 0.000 0.000 0.288 65 L C -1.077 175.737 176.870 -0.094 0.000 1.058 65 L CA -0.089 54.754 54.840 0.004 0.000 0.809 65 L CB 0.552 42.612 42.059 0.003 0.000 1.179 65 L HN 0.606 nan 8.230 nan 0.000 0.429 66 H N 6.280 125.148 119.070 -0.336 0.000 2.472 66 H HA 0.514 5.070 4.556 0.000 0.000 0.338 66 H C -0.807 174.306 175.328 -0.359 0.000 1.133 66 H CA -0.702 55.059 56.048 -0.478 0.000 1.216 66 H CB 2.136 31.232 29.762 -1.110 0.000 1.497 66 H HN 0.511 nan 8.280 nan 0.000 0.500 67 I N 2.568 123.084 120.570 -0.090 0.000 2.542 67 I HA 0.094 4.264 4.170 0.000 0.000 0.278 67 I C -0.432 175.673 176.117 -0.021 0.000 1.069 67 I CA -0.138 61.159 61.300 -0.005 0.000 1.100 67 I CB 1.737 39.738 38.000 0.002 0.000 1.204 67 I HN 0.491 nan 8.210 nan 0.000 0.470 68 E N 5.223 125.466 120.200 0.071 0.000 2.166 68 E HA 0.559 4.909 4.350 0.000 0.000 0.275 68 E C -1.280 175.267 176.600 -0.088 0.000 0.941 68 E CA -0.647 55.707 56.400 -0.077 0.000 0.784 68 E CB 2.001 31.670 29.700 -0.051 0.000 1.115 68 E HN 0.274 nan 8.360 nan 0.000 0.399 69 V N 5.363 125.123 119.914 -0.258 0.000 2.427 69 V HA 0.389 4.509 4.120 0.000 0.000 0.286 69 V C -0.653 175.193 176.094 -0.415 0.000 1.034 69 V CA -0.431 61.778 62.300 -0.152 0.000 0.893 69 V CB 0.564 32.373 31.823 -0.024 0.000 0.982 69 V HN 0.540 nan 8.190 nan 0.000 0.452 70 F N 4.912 124.710 119.950 -0.254 0.000 2.522 70 F HA 0.811 5.338 4.527 0.000 0.000 0.324 70 F C 0.023 175.490 175.800 -0.555 0.000 1.077 70 F CA -0.651 57.089 58.000 -0.433 0.000 0.944 70 F CB 1.626 40.150 39.000 -0.793 0.000 1.175 70 F HN 0.195 nan 8.300 nan 0.000 0.468 71 L N 1.542 122.393 121.223 -0.620 0.000 2.502 71 L HA 0.520 4.860 4.340 0.000 0.000 0.253 71 L C -2.699 173.515 176.870 -1.093 0.000 1.070 71 L CA -2.422 51.812 54.840 -1.009 0.000 0.871 71 L CB 2.881 44.674 42.059 -0.444 0.000 1.487 71 L HN 0.278 nan 8.230 nan 0.000 0.408 72 P HA -0.013 nan 4.420 nan 0.000 0.266 72 P C 0.029 177.226 177.300 -0.172 0.000 1.193 72 P CA 0.191 63.052 63.100 -0.398 0.000 0.770 72 P CB 0.684 32.279 31.700 -0.175 0.000 0.836 73 A N 2.801 125.594 122.820 -0.046 0.000 2.093 73 A HA -0.201 4.119 4.320 0.000 0.000 0.222 73 A C 1.947 179.510 177.584 -0.036 0.000 1.162 73 A CA 2.401 54.423 52.037 -0.025 0.000 0.655 73 A CB -1.440 17.543 19.000 -0.027 0.000 0.805 73 A HN 0.616 nan 8.150 nan 0.000 0.461 74 Q N -0.553 119.225 119.800 -0.038 0.000 2.175 74 Q HA 0.546 4.886 4.340 0.000 0.000 0.225 74 Q C 0.380 176.361 176.000 -0.032 0.000 0.837 74 Q CA 0.356 56.140 55.803 -0.031 0.000 1.032 74 Q CB -1.123 27.604 28.738 -0.020 0.000 1.137 74 Q HN 1.207 nan 8.270 nan 0.000 0.483 75 V N -1.421 118.467 119.914 -0.044 0.000 2.834 75 V HA 0.682 4.802 4.120 0.000 0.000 0.301 75 V C -2.238 173.843 176.094 -0.022 0.000 1.066 75 V CA -2.072 60.208 62.300 -0.035 0.000 1.052 75 V CB 0.984 32.776 31.823 -0.052 0.000 1.021 75 V HN 0.365 nan 8.190 nan 0.000 0.480 76 P HA 0.191 nan 4.420 nan 0.000 0.269 76 P C 0.644 177.940 177.300 -0.007 0.000 1.209 76 P CA 0.227 63.318 63.100 -0.016 0.000 0.776 76 P CB 1.246 32.943 31.700 -0.006 0.000 0.876 77 A N 2.669 125.462 122.820 -0.044 0.000 2.186 77 A HA -0.132 4.188 4.320 0.000 0.000 0.219 77 A C 2.236 179.858 177.584 0.065 0.000 1.159 77 A CA 1.606 53.616 52.037 -0.045 0.000 0.680 77 A CB -1.092 17.733 19.000 -0.291 0.000 0.787 77 A HN 0.574 nan 8.150 nan 0.000 0.467 78 S N -0.569 115.158 115.700 0.045 0.000 2.414 78 S HA -0.088 4.382 4.470 0.000 0.000 0.227 78 S C 1.754 176.426 174.600 0.119 0.000 1.022 78 S CA 0.975 59.223 58.200 0.080 0.000 0.958 78 S CB -0.165 63.061 63.200 0.044 0.000 0.797 78 S HN 0.722 nan 8.310 nan 0.000 0.493 79 E N 1.351 121.614 120.200 0.105 0.000 2.038 79 E HA -0.149 4.201 4.350 0.000 0.000 0.195 79 E C 2.004 178.726 176.600 0.203 0.000 1.000 79 E CA 1.086 57.568 56.400 0.135 0.000 0.803 79 E CB -0.407 29.343 29.700 0.083 0.000 0.750 79 E HN 0.423 nan 8.360 nan 0.000 0.448 80 L N 1.308 122.642 121.223 0.185 0.000 1.971 80 L HA -0.263 4.077 4.340 0.000 0.000 0.215 80 L C 2.258 179.323 176.870 0.324 0.000 1.072 80 L CA 1.403 56.383 54.840 0.232 0.000 0.758 80 L CB -0.689 41.510 42.059 0.234 0.000 0.889 80 L HN 0.061 nan 8.230 nan 0.000 0.433 81 D N 0.176 120.779 120.400 0.339 0.000 2.133 81 D HA -0.210 4.430 4.640 0.000 0.000 0.195 81 D C 2.195 178.650 176.300 0.259 0.000 0.997 81 D CA 1.661 55.859 54.000 0.331 0.000 0.840 81 D CB -0.188 40.758 40.800 0.243 0.000 0.947 81 D HN 0.375 nan 8.370 nan 0.000 0.452 82 A N 0.629 123.579 122.820 0.217 0.000 1.908 82 A HA -0.161 4.159 4.320 0.000 0.000 0.218 82 A C 1.330 179.024 177.584 0.183 0.000 1.181 82 A CA 0.724 52.862 52.037 0.169 0.000 0.627 82 A CB -0.688 18.408 19.000 0.159 0.000 0.818 82 A HN 0.348 nan 8.150 nan 0.000 0.445 86 S N -0.231 115.453 115.700 -0.027 0.000 2.446 86 S HA 0.129 4.599 4.470 0.000 0.000 0.225 86 S C 2.027 176.564 174.600 -0.105 0.000 1.016 86 S CA 1.303 59.456 58.200 -0.080 0.000 0.943 86 S CB 0.264 63.374 63.200 -0.149 0.000 0.786 86 S HN 0.317 nan 8.310 nan 0.000 0.508 87 R N 0.278 120.647 120.500 -0.219 0.000 2.167 87 R HA 0.477 4.817 4.340 0.000 0.000 0.195 87 R C 2.022 178.172 176.300 -0.249 0.000 1.027 87 R CA 0.608 56.557 56.100 -0.252 0.000 1.114 87 R CB -0.545 29.581 30.300 -0.289 0.000 1.075 87 R HN 0.290 nan 8.270 nan 0.000 0.538 88 I N -0.212 120.324 120.570 -0.056 0.000 2.185 88 I HA -0.127 4.043 4.170 0.000 0.000 0.235 88 I C 1.858 177.947 176.117 -0.046 0.000 1.069 88 I CA 1.412 62.690 61.300 -0.037 0.000 1.354 88 I CB -1.452 36.536 38.000 -0.020 0.000 1.093 88 I HN 0.061 nan 8.210 nan 0.000 0.411 89 Y N 1.358 121.666 120.300 0.015 0.000 2.096 89 Y HA -0.218 4.332 4.550 0.000 0.000 0.278 89 Y C 0.010 175.894 175.900 -0.027 0.000 1.192 89 Y CA 2.230 60.346 58.100 0.026 0.000 1.143 89 Y CB -2.361 36.121 38.460 0.038 0.000 0.963 89 Y HN 0.240 nan 8.280 nan 0.000 0.505 90 P HA -0.147 nan 4.420 nan 0.000 0.217 90 P C 0.429 177.703 177.300 -0.044 0.000 1.148 90 P CA 1.254 64.352 63.100 -0.004 0.000 0.828 90 P CB 0.004 31.658 31.700 -0.077 0.000 0.783 94 D N 0.901 121.297 120.400 -0.006 0.000 2.375 94 D HA 0.722 5.362 4.640 0.000 0.000 0.259 94 D C -0.819 175.465 176.300 -0.027 0.000 1.235 94 D CA -0.154 53.839 54.000 -0.013 0.000 0.924 94 D CB 0.607 41.406 40.800 -0.002 0.000 1.143 94 D HN 0.727 nan 8.370 nan 0.000 0.529 95 I N 1.807 122.351 120.570 -0.043 0.000 2.668 95 I HA 0.326 4.496 4.170 0.000 0.000 0.276 95 I C -1.810 174.279 176.117 -0.047 0.000 1.139 95 I CA -2.447 58.822 61.300 -0.051 0.000 1.133 95 I CB 2.406 40.359 38.000 -0.078 0.000 1.327 95 I HN 0.122 nan 8.210 nan 0.000 0.520 96 P HA -0.155 nan 4.420 nan 0.000 0.220 96 P C 1.321 178.605 177.300 -0.026 0.000 1.148 96 P CA 1.308 64.393 63.100 -0.025 0.000 0.803 96 P CB 0.294 31.985 31.700 -0.016 0.000 0.782 97 A N 0.095 122.897 122.820 -0.032 0.000 1.933 97 A HA -0.155 4.165 4.320 0.000 0.000 0.218 97 A C 2.202 179.764 177.584 -0.036 0.000 1.175 97 A CA 1.535 53.553 52.037 -0.031 0.000 0.628 97 A CB -1.460 17.519 19.000 -0.035 0.000 0.814 97 A HN 0.241 nan 8.150 nan 0.000 0.444 98 L N -0.471 120.722 121.223 -0.049 0.000 2.131 98 L HA 0.007 4.347 4.340 0.000 0.000 0.206 98 L C 2.397 179.242 176.870 -0.043 0.000 1.087 98 L CA 2.277 57.081 54.840 -0.060 0.000 0.767 98 L CB -0.508 41.496 42.059 -0.091 0.000 0.917 98 L HN 0.251 nan 8.230 nan 0.000 0.441 99 S N 0.077 115.756 115.700 -0.036 0.000 2.356 99 S HA -0.187 4.283 4.470 0.000 0.000 0.223 99 S C 1.527 176.126 174.600 -0.001 0.000 1.032 99 S CA 1.524 59.713 58.200 -0.018 0.000 1.005 99 S CB -0.589 62.601 63.200 -0.015 0.000 0.867 99 S HN 0.554 nan 8.310 nan 0.000 0.449 100 D N 1.219 121.617 120.400 -0.004 0.000 2.263 100 D HA -0.028 4.612 4.640 0.000 0.000 0.208 100 D C 1.436 177.744 176.300 0.013 0.000 0.971 100 D CA 0.719 54.722 54.000 0.005 0.000 0.867 100 D CB -0.145 40.653 40.800 -0.002 0.000 0.929 100 D HN 0.359 nan 8.370 nan 0.000 0.492 101 L N 0.543 121.770 121.223 0.007 0.000 2.567 101 L HA 0.217 4.557 4.340 0.000 0.000 0.225 101 L C 1.135 178.037 176.870 0.054 0.000 1.119 101 L CA 0.020 54.870 54.840 0.016 0.000 0.871 101 L CB 0.099 42.148 42.059 -0.016 0.000 1.036 101 L HN 0.002 nan 8.230 nan 0.000 0.459 102 I N -5.219 115.389 120.570 0.064 0.000 3.206 102 I HA 0.388 4.558 4.170 0.000 0.000 0.313 102 I C 0.873 177.054 176.117 0.107 0.000 1.103 102 I CA -0.595 60.780 61.300 0.125 0.000 0.985 102 I CB 1.941 40.007 38.000 0.110 0.000 1.240 102 I HN -0.138 nan 8.210 nan 0.000 0.464 103 T N -1.667 112.963 114.554 0.127 0.000 3.001 103 T HA 0.340 4.690 4.350 0.000 0.000 0.251 103 T C 0.571 175.314 174.700 0.071 0.000 1.040 103 T CA 0.473 62.625 62.100 0.087 0.000 0.985 103 T CB -0.365 68.552 68.868 0.082 0.000 1.011 103 T HN 1.011 nan 8.240 nan 0.000 0.509 107 A N 3.569 126.425 122.820 0.059 0.000 2.483 107 A HA 0.650 4.970 4.320 0.000 0.000 0.238 107 A C 1.078 178.561 177.584 -0.169 0.000 1.070 107 A CA 1.047 52.954 52.037 -0.218 0.000 0.770 107 A CB 0.979 19.883 19.000 -0.160 0.000 1.008 107 A HN 1.670 nan 8.150 nan 0.000 0.497 108 S N 0.616 116.159 115.700 -0.262 0.000 3.526 108 S HA 0.544 5.014 4.470 0.000 0.000 0.222 108 S C 0.684 175.206 174.600 -0.131 0.000 1.001 108 S CA 0.827 58.935 58.200 -0.153 0.000 0.831 108 S CB -0.017 63.099 63.200 -0.141 0.000 0.941 108 S HN 1.675 nan 8.310 nan 0.000 0.585 109 G N -0.396 108.302 108.800 -0.170 0.000 2.695 109 G HA2 0.604 4.564 3.960 0.000 0.000 0.290 109 G HA3 0.604 4.564 3.960 0.000 0.000 0.290 109 G C -2.306 172.544 174.900 -0.082 0.000 1.410 109 G CA -0.474 44.567 45.100 -0.098 0.000 0.844 109 G HN 0.328 nan 8.290 nan 0.000 0.478 110 Y N 1.110 121.315 120.300 -0.157 0.000 2.400 110 Y HA 0.377 4.927 4.550 0.000 0.000 0.335 110 Y C -1.062 174.684 175.900 -0.256 0.000 1.066 110 Y CA -0.774 57.203 58.100 -0.204 0.000 1.285 110 Y CB 1.223 39.594 38.460 -0.149 0.000 1.103 110 Y HN 0.397 nan 8.280 nan 0.000 0.490 111 D N 4.152 124.333 120.400 -0.364 0.000 2.248 111 D HA 0.198 4.838 4.640 0.000 0.000 0.246 111 D C -1.170 174.894 176.300 -0.393 0.000 1.027 111 D CA -0.307 53.547 54.000 -0.244 0.000 0.853 111 D CB 1.703 42.450 40.800 -0.089 0.000 1.243 111 D HN 0.448 nan 8.370 nan 0.000 0.462 112 Y N 1.297 121.612 120.300 0.024 0.000 2.367 112 Y HA 0.332 4.882 4.550 0.000 0.000 0.342 112 Y C 0.738 176.656 175.900 0.030 0.000 0.979 112 Y CA -0.436 57.678 58.100 0.023 0.000 1.161 112 Y CB 1.035 39.532 38.460 0.061 0.000 1.155 112 Y HN -0.041 nan 8.280 nan 0.000 0.503 113 R N 1.757 122.344 120.500 0.145 0.000 2.711 113 R HA 0.902 5.242 4.340 0.000 0.000 0.284 113 R C -0.072 176.341 176.300 0.189 0.000 0.968 113 R CA -1.028 55.172 56.100 0.166 0.000 0.924 113 R CB 1.365 31.782 30.300 0.195 0.000 1.162 113 R HN 0.687 nan 8.270 nan 0.000 0.465 114 R N 0.411 120.938 120.500 0.045 0.000 2.856 114 R HA 0.238 4.578 4.340 0.000 0.000 0.258 114 R C -0.646 175.294 176.300 -0.599 0.000 1.066 114 R CA -0.743 55.255 56.100 -0.169 0.000 1.045 114 R CB 0.419 30.644 30.300 -0.125 0.000 1.178 114 R HN 0.781 nan 8.270 nan 0.000 0.499 115 D N 0.291 120.098 120.400 -0.989 0.000 2.558 115 D HA 0.223 4.863 4.640 0.000 0.000 0.221 115 D C 1.243 177.221 176.300 -0.537 0.000 1.143 115 D CA 0.893 54.105 54.000 -1.312 0.000 1.010 115 D CB -0.043 39.791 40.800 -1.609 0.000 1.068 115 D HN 0.692 nan 8.370 nan 0.000 0.511 116 D N 1.750 121.952 120.400 -0.329 0.000 2.280 116 D HA -0.224 4.416 4.640 0.000 0.000 0.206 116 D C 1.415 177.642 176.300 -0.122 0.000 0.988 116 D CA 1.890 55.793 54.000 -0.161 0.000 0.886 116 D CB -0.599 40.154 40.800 -0.079 0.000 0.914 116 D HN 0.635 nan 8.370 nan 0.000 0.473 117 D N -1.678 118.643 120.400 -0.132 0.000 2.338 117 D HA 0.599 5.239 4.640 0.000 0.000 0.208 117 D C 1.848 178.103 176.300 -0.076 0.000 0.997 117 D CA 1.287 55.243 54.000 -0.075 0.000 0.880 117 D CB 0.066 40.847 40.800 -0.032 0.000 0.980 117 D HN 0.910 nan 8.370 nan 0.000 0.509 118 A N -1.614 121.134 122.820 -0.120 0.000 2.701 118 A HA 0.553 4.873 4.320 0.000 0.000 0.241 118 A C 2.007 179.526 177.584 -0.108 0.000 1.231 118 A CA 1.165 53.153 52.037 -0.082 0.000 1.003 118 A CB 0.044 19.025 19.000 -0.030 0.000 1.281 118 A HN 1.497 nan 8.150 nan 0.000 0.600 119 G N 0.346 109.028 108.800 -0.198 0.000 2.321 119 G HA2 -0.271 3.689 3.960 0.000 0.000 0.287 119 G HA3 -0.271 3.689 3.960 0.000 0.000 0.287 119 G C 0.666 175.492 174.900 -0.124 0.000 1.018 119 G CA 0.826 45.815 45.100 -0.186 0.000 0.855 119 G HN 0.594 nan 8.290 nan 0.000 0.507 120 L N -1.704 119.444 121.223 -0.125 0.000 2.477 120 L HA 0.318 4.658 4.340 0.000 0.000 0.220 120 L C 1.520 178.513 176.870 0.205 0.000 1.106 120 L CA 0.319 55.202 54.840 0.071 0.000 0.851 120 L CB -0.183 41.989 42.059 0.189 0.000 0.994 120 L HN 0.679 nan 8.230 nan 0.000 0.462 121 W N -0.677 120.672 121.300 0.081 0.000 3.042 121 W HA 0.613 5.273 4.660 0.000 0.000 0.342 121 W C -1.013 175.500 176.519 -0.010 0.000 1.240 121 W CA -0.939 56.405 57.345 -0.003 0.000 1.166 121 W CB 0.924 30.417 29.460 0.055 0.000 1.469 121 W HN -0.199 nan 8.180 nan 0.000 0.579 122 S N 0.816 116.779 115.700 0.439 0.000 2.588 122 S HA 0.840 5.310 4.470 0.000 0.000 0.275 122 S C -0.666 174.103 174.600 0.281 0.000 1.130 122 S CA -0.293 58.105 58.200 0.330 0.000 0.855 122 S CB 1.929 65.183 63.200 0.090 0.000 1.116 122 S HN 1.061 nan 8.310 nan 0.000 0.472 123 S N 0.133 115.937 115.700 0.173 0.000 2.790 123 S HA 0.931 5.401 4.470 0.000 0.000 0.292 123 S C -1.186 173.340 174.600 -0.125 0.000 1.197 123 S CA -0.680 57.427 58.200 -0.156 0.000 0.851 123 S CB 1.019 63.806 63.200 -0.688 0.000 1.217 123 S HN 2.092 nan 8.310 nan 0.000 0.526 124 A N 0.662 123.293 122.820 -0.314 0.000 2.414 124 A HA 0.685 5.005 4.320 0.000 0.000 0.286 124 A C -1.691 175.577 177.584 -0.525 0.000 1.073 124 A CA -0.389 51.380 52.037 -0.447 0.000 0.727 124 A CB 1.138 19.931 19.000 -0.344 0.000 1.215 124 A HN 0.735 nan 8.150 nan 0.000 0.430 125 D N 2.626 122.710 120.400 -0.527 0.000 2.392 125 D HA 0.437 5.077 4.640 0.000 0.000 0.228 125 D C -0.940 175.070 176.300 -0.483 0.000 1.074 125 D CA -0.128 53.651 54.000 -0.367 0.000 0.838 125 D CB 1.076 41.801 40.800 -0.125 0.000 1.067 125 D HN 0.347 nan 8.370 nan 0.000 0.511 126 L N 4.457 125.417 121.223 -0.439 0.000 2.265 126 L HA 0.516 4.856 4.340 0.000 0.000 0.288 126 L C -0.313 176.375 176.870 -0.303 0.000 1.058 126 L CA -0.049 54.551 54.840 -0.400 0.000 0.809 126 L CB 0.956 42.821 42.059 -0.323 0.000 1.179 126 L HN 0.474 nan 8.230 nan 0.000 0.429 127 T N 1.650 115.982 114.554 -0.371 0.000 2.841 127 T HA 0.623 4.973 4.350 0.000 0.000 0.283 127 T C -0.684 173.803 174.700 -0.354 0.000 1.000 127 T CA -0.546 61.326 62.100 -0.380 0.000 0.977 127 T CB 0.944 69.506 68.868 -0.511 0.000 0.979 127 T HN 0.346 nan 8.240 nan 0.000 0.446 128 Y N 0.856 121.045 120.300 -0.184 0.000 2.509 128 Y HA 0.629 5.179 4.550 0.000 0.000 0.341 128 Y C -0.089 175.769 175.900 -0.071 0.000 1.038 128 Y CA -1.313 56.730 58.100 -0.096 0.000 1.089 128 Y CB 2.001 40.420 38.460 -0.067 0.000 1.241 128 Y HN 0.542 nan 8.280 nan 0.000 0.468 129 V N 4.926 124.913 119.914 0.121 0.000 2.427 129 V HA 0.517 4.637 4.120 0.000 0.000 0.286 129 V C -0.167 176.005 176.094 0.130 0.000 1.034 129 V CA -0.604 61.752 62.300 0.094 0.000 0.893 129 V CB 0.909 32.765 31.823 0.054 0.000 0.982 129 V HN 0.629 nan 8.190 nan 0.000 0.452 130 I N 2.259 122.921 120.570 0.152 0.000 2.934 130 I HA 0.940 5.110 4.170 0.000 0.000 0.306 130 I C -0.325 175.931 176.117 0.231 0.000 1.110 130 I CA -0.576 60.834 61.300 0.184 0.000 1.019 130 I CB 2.818 40.934 38.000 0.194 0.000 1.227 130 I HN 0.603 nan 8.210 nan 0.000 0.434 131 T N 0.986 115.666 114.554 0.211 0.000 2.876 131 T HA 0.809 5.159 4.350 0.000 0.000 0.289 131 T C -0.928 173.907 174.700 0.226 0.000 1.014 131 T CA -0.563 61.608 62.100 0.118 0.000 0.986 131 T CB 1.623 70.515 68.868 0.040 0.000 1.021 131 T HN 0.944 nan 8.240 nan 0.000 0.458 132 Y N -1.016 119.379 120.300 0.158 0.000 2.764 132 Y HA 0.810 5.361 4.550 0.000 0.000 0.331 132 Y C -0.847 175.172 175.900 0.197 0.000 1.280 132 Y CA -1.374 56.811 58.100 0.141 0.000 1.065 132 Y CB 0.744 39.274 38.460 0.118 0.000 1.319 132 Y HN 0.688 nan 8.280 nan 0.000 0.453 133 E N 0.000 120.388 120.200 0.314 0.000 2.725 133 E HA 0.000 4.350 4.350 0.000 0.000 0.291 133 E CA 0.000 56.549 56.400 0.248 0.000 0.976 133 E CB 0.000 29.805 29.700 0.175 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440