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 1axm_1_C DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAXDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPV 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.605 176.600 0.008 0.000 0.988 10 K CA 0.000 56.292 56.287 0.009 0.000 0.838 10 K CB 0.000 32.510 32.500 0.016 0.000 1.064 11 P HA 0.109 nan 4.420 nan 0.000 0.260 11 P C -0.718 176.582 177.300 -0.001 0.000 1.172 11 P CA 0.682 63.776 63.100 -0.008 0.000 0.760 11 P CB 0.598 32.286 31.700 -0.020 0.000 0.773 12 K N 2.306 122.713 120.400 0.010 0.000 2.393 12 K HA 0.642 4.962 4.320 -0.000 0.000 0.241 12 K C -0.134 176.491 176.600 0.042 0.000 1.055 12 K CA -1.078 55.228 56.287 0.033 0.000 0.951 12 K CB 1.041 33.577 32.500 0.060 0.000 1.285 12 K HN 0.373 nan 8.250 nan 0.000 0.500 13 L N 2.168 123.446 121.223 0.091 0.000 2.356 13 L HA 0.385 4.724 4.340 -0.000 0.000 0.277 13 L C -0.888 176.162 176.870 0.301 0.000 0.996 13 L CA -0.710 54.225 54.840 0.160 0.000 0.822 13 L CB 1.297 43.418 42.059 0.103 0.000 1.256 13 L HN 0.366 nan 8.230 nan 0.000 0.413 14 L N 4.320 125.745 121.223 0.337 0.000 2.302 14 L HA 0.243 4.582 4.340 -0.000 0.000 0.285 14 L C -0.769 176.450 176.870 0.582 0.000 1.090 14 L CA -0.404 54.710 54.840 0.457 0.000 0.866 14 L CB 0.292 42.530 42.059 0.299 0.000 1.244 14 L HN 0.467 nan 8.230 nan 0.000 0.435 15 Y N 3.702 124.207 120.300 0.343 0.000 2.425 15 Y HA 0.165 4.715 4.550 -0.000 0.000 0.347 15 Y C 0.106 175.935 175.900 -0.118 0.000 0.976 15 Y CA -0.476 57.666 58.100 0.069 0.000 1.190 15 Y CB 0.981 39.476 38.460 0.057 0.000 1.136 15 Y HN 0.543 nan 8.280 nan 0.000 0.517 16 C N 6.033 124.824 119.300 -0.848 0.000 2.349 16 C HA 0.228 4.688 4.460 -0.000 0.000 0.348 16 C C 1.563 175.972 174.990 -0.969 0.000 1.223 16 C CA -0.084 58.342 59.018 -0.987 0.000 1.746 16 C CB -0.935 26.228 27.740 -0.963 0.000 2.360 16 C HN 1.090 nan 8.230 nan 0.000 0.533 17 S N 3.716 119.034 115.700 -0.638 0.000 2.440 17 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 17 S C 0.888 175.275 174.600 -0.355 0.000 1.010 17 S CA 1.074 59.028 58.200 -0.411 0.000 0.972 17 S CB -0.473 62.602 63.200 -0.209 0.000 0.774 17 S HN 0.904 nan 8.310 nan 0.000 0.501 18 N N 0.926 119.402 118.700 -0.373 0.000 2.421 18 N HA 0.329 5.069 4.740 -0.000 0.000 0.260 18 N C 0.742 176.136 175.510 -0.193 0.000 1.173 18 N CA 0.776 53.672 53.050 -0.256 0.000 0.960 18 N CB -0.202 38.135 38.487 -0.251 0.000 1.273 18 N HN 0.226 nan 8.380 nan 0.000 0.497 19 G N 2.371 111.089 108.800 -0.138 0.000 2.159 19 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 19 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 19 G C 0.633 175.430 174.900 -0.172 0.000 0.977 19 G CA 0.229 45.305 45.100 -0.039 0.000 0.652 19 G HN 1.328 nan 8.290 nan 0.000 0.531 20 G N -0.523 108.067 108.800 -0.350 0.000 2.334 20 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.279 20 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.279 20 G C 0.015 174.513 174.900 -0.670 0.000 0.918 20 G CA 1.308 46.060 45.100 -0.580 0.000 1.314 20 G HN 1.371 nan 8.290 nan 0.000 0.463 21 H N -1.190 117.484 119.070 -0.659 0.000 2.771 21 H HA 0.722 5.278 4.556 -0.000 0.000 0.367 21 H C -0.439 174.589 175.328 -0.501 0.000 1.172 21 H CA -0.880 54.902 56.048 -0.443 0.000 1.186 21 H CB 1.114 30.741 29.762 -0.225 0.000 1.790 21 H HN 0.181 nan 8.280 nan 0.000 0.556 22 F N 1.212 121.288 119.950 0.209 0.000 2.427 22 F HA 0.209 4.736 4.527 -0.000 0.000 0.346 22 F C -0.225 175.681 175.800 0.178 0.000 1.120 22 F CA -0.929 57.193 58.000 0.202 0.000 1.033 22 F CB 0.806 39.913 39.000 0.177 0.000 1.126 22 F HN 0.228 nan 8.300 nan 0.000 0.462 23 L N 5.525 126.966 121.223 0.364 0.000 2.615 23 L HA 0.130 4.470 4.340 -0.000 0.000 0.271 23 L C 0.138 177.119 176.870 0.186 0.000 1.183 23 L CA 0.534 55.532 54.840 0.263 0.000 0.933 23 L CB -0.241 41.968 42.059 0.249 0.000 1.199 23 L HN 0.590 nan 8.230 nan 0.000 0.487 24 R N 6.735 127.320 120.500 0.142 0.000 2.451 24 R HA 0.385 4.725 4.340 -0.000 0.000 0.307 24 R C -1.198 175.140 176.300 0.064 0.000 0.965 24 R CA -0.617 55.557 56.100 0.123 0.000 0.865 24 R CB 0.769 31.165 30.300 0.159 0.000 1.174 24 R HN 0.719 nan 8.270 nan 0.000 0.455 25 I N 6.945 127.536 120.570 0.035 0.000 2.256 25 I HA 0.151 4.321 4.170 -0.000 0.000 0.294 25 I C 0.509 176.563 176.117 -0.104 0.000 1.127 25 I CA -0.412 60.873 61.300 -0.025 0.000 1.247 25 I CB 0.632 38.604 38.000 -0.047 0.000 1.460 25 I HN 0.425 nan 8.210 nan 0.000 0.511 26 L N 8.415 129.570 121.223 -0.113 0.000 2.467 26 L HA 0.098 4.438 4.340 -0.000 0.000 0.270 26 L C -0.649 176.047 176.870 -0.290 0.000 1.205 26 L CA -1.110 53.581 54.840 -0.248 0.000 0.828 26 L CB 0.359 42.362 42.059 -0.094 0.000 1.101 26 L HN 0.347 nan 8.230 nan 0.000 0.479 27 P HA -0.236 nan 4.420 nan 0.000 0.216 27 P C 0.562 177.809 177.300 -0.087 0.000 1.154 27 P CA 1.594 64.553 63.100 -0.234 0.000 0.865 27 P CB -0.136 31.463 31.700 -0.169 0.000 0.789 28 D N -1.020 119.346 120.400 -0.057 0.000 2.348 28 D HA 0.033 4.673 4.640 -0.000 0.000 0.248 28 D C 1.389 177.702 176.300 0.021 0.000 1.142 28 D CA 0.643 54.640 54.000 -0.006 0.000 0.904 28 D CB -1.344 39.458 40.800 0.003 0.000 0.901 28 D HN 0.360 nan 8.370 nan 0.000 0.523 29 G N -0.655 108.153 108.800 0.014 0.000 2.162 29 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 29 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 29 G C 0.408 175.356 174.900 0.080 0.000 0.976 29 G CA 0.463 45.604 45.100 0.068 0.000 0.655 29 G HN 0.498 nan 8.290 nan 0.000 0.533 30 T N 0.211 114.786 114.554 0.035 0.000 2.910 30 T HA 0.553 4.903 4.350 -0.000 0.000 0.293 30 T C 0.135 174.850 174.700 0.025 0.000 1.015 30 T CA 0.067 62.191 62.100 0.040 0.000 1.094 30 T CB 2.289 71.170 68.868 0.023 0.000 0.968 30 T HN 0.543 nan 8.240 nan 0.000 0.521 31 V N 3.655 123.591 119.914 0.037 0.000 2.638 31 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 31 V C -0.590 175.519 176.094 0.025 0.000 1.052 31 V CA -0.785 61.531 62.300 0.026 0.000 0.885 31 V CB 1.919 33.755 31.823 0.021 0.000 0.999 31 V HN 1.115 nan 8.190 nan 0.000 0.424 32 D N 2.965 123.382 120.400 0.028 0.000 3.966 32 D HA 0.727 5.367 4.640 -0.000 0.000 0.310 32 D C 0.041 176.359 176.300 0.030 0.000 1.536 32 D CA 0.161 54.167 54.000 0.009 0.000 0.980 32 D CB 1.024 41.822 40.800 -0.004 0.000 1.397 32 D HN 0.778 nan 8.370 nan 0.000 0.643 33 G N -2.098 106.706 108.800 0.005 0.000 2.798 33 G HA2 0.611 4.571 3.960 -0.000 0.000 0.286 33 G HA3 0.611 4.571 3.960 -0.000 0.000 0.286 33 G C -1.411 173.608 174.900 0.199 0.000 1.389 33 G CA -0.347 44.803 45.100 0.083 0.000 0.894 33 G HN 0.684 nan 8.290 nan 0.000 0.488 34 T N -1.728 113.033 114.554 0.345 0.000 2.893 34 T HA 0.391 4.741 4.350 -0.000 0.000 0.337 34 T C 0.268 175.159 174.700 0.317 0.000 1.587 34 T CA -0.532 61.776 62.100 0.348 0.000 1.066 34 T CB 1.670 70.696 68.868 0.262 0.000 1.414 34 T HN 0.435 nan 8.240 nan 0.000 0.488 35 R N 0.717 121.325 120.500 0.179 0.000 2.254 35 R HA 0.150 4.490 4.340 -0.000 0.000 0.195 35 R C -0.056 176.451 176.300 0.345 0.000 0.957 35 R CA -0.111 56.063 56.100 0.123 0.000 1.024 35 R CB 0.117 30.381 30.300 -0.061 0.000 0.952 35 R HN 0.519 nan 8.270 nan 0.000 0.484 36 D N 1.485 122.037 120.400 0.253 0.000 2.346 36 D HA -0.052 4.588 4.640 -0.000 0.000 0.267 36 D C 0.793 177.167 176.300 0.124 0.000 1.320 36 D CA 0.297 54.395 54.000 0.163 0.000 0.951 36 D CB 0.595 41.456 40.800 0.101 0.000 1.079 36 D HN -0.047 nan 8.370 nan 0.000 0.509 37 R N 1.852 122.374 120.500 0.037 0.000 2.280 37 R HA 0.010 4.350 4.340 -0.000 0.000 0.207 37 R C 1.047 177.227 176.300 -0.199 0.000 1.043 37 R CA 0.550 56.481 56.100 -0.280 0.000 1.006 37 R CB 0.279 30.422 30.300 -0.260 0.000 0.885 37 R HN 0.227 nan 8.270 nan 0.000 0.467 38 S N 0.330 115.978 115.700 -0.088 0.000 2.631 38 S HA 0.020 4.490 4.470 -0.000 0.000 0.217 38 S C -0.142 174.414 174.600 -0.074 0.000 0.958 38 S CA -0.232 57.922 58.200 -0.077 0.000 0.920 38 S CB 0.100 63.273 63.200 -0.045 0.000 0.776 38 S HN 0.257 nan 8.310 nan 0.000 0.517 39 D N 2.095 122.457 120.400 -0.065 0.000 2.390 39 D HA 0.065 4.705 4.640 -0.000 0.000 0.249 39 D C 0.402 176.637 176.300 -0.110 0.000 1.144 39 D CA 0.132 54.099 54.000 -0.055 0.000 0.880 39 D CB 0.686 41.498 40.800 0.021 0.000 1.182 39 D HN 0.216 nan 8.370 nan 0.000 0.451 40 Q N 1.929 121.608 119.800 -0.201 0.000 2.291 40 Q HA -0.020 4.320 4.340 -0.000 0.000 0.211 40 Q C -0.023 175.765 176.000 -0.353 0.000 0.925 40 Q CA 0.380 56.015 55.803 -0.280 0.000 0.949 40 Q CB 0.137 28.678 28.738 -0.327 0.000 1.015 40 Q HN 0.528 nan 8.270 nan 0.000 0.477 41 H N -0.916 118.150 119.070 -0.007 0.000 2.865 41 H HA 0.146 4.702 4.556 -0.000 0.000 0.247 41 H C 1.024 176.357 175.328 0.008 0.000 1.181 41 H CA -0.110 55.938 56.048 0.000 0.000 0.975 41 H CB 0.619 30.389 29.762 0.013 0.000 1.899 41 H HN 0.248 nan 8.280 nan 0.000 0.651 42 I N -2.565 118.054 120.570 0.082 0.000 4.082 42 I HA 0.223 4.393 4.170 -0.000 0.000 0.337 42 I C -0.082 176.049 176.117 0.023 0.000 1.352 42 I CA -0.241 61.101 61.300 0.070 0.000 1.097 42 I CB 0.453 38.482 38.000 0.048 0.000 1.048 42 I HN -0.068 nan 8.210 nan 0.000 0.393 43 Q N 3.482 123.280 119.800 -0.003 0.000 2.293 43 Q HA 0.499 4.839 4.340 -0.000 0.000 0.263 43 Q C -0.744 175.243 176.000 -0.021 0.000 1.002 43 Q CA 0.456 56.245 55.803 -0.022 0.000 0.910 43 Q CB 2.111 30.829 28.738 -0.033 0.000 1.185 43 Q HN 0.478 nan 8.270 nan 0.000 0.401 44 L N 1.871 123.078 121.223 -0.027 0.000 2.370 44 L HA 0.452 4.792 4.340 -0.000 0.000 0.266 44 L C -0.317 176.523 176.870 -0.051 0.000 1.002 44 L CA -0.979 53.829 54.840 -0.053 0.000 0.818 44 L CB 1.991 44.008 42.059 -0.069 0.000 1.325 44 L HN 0.392 nan 8.230 nan 0.000 0.418 45 Q N 2.352 122.109 119.800 -0.072 0.000 2.401 45 Q HA 0.405 4.745 4.340 -0.000 0.000 0.260 45 Q C -1.310 174.671 176.000 -0.031 0.000 1.034 45 Q CA -0.207 55.567 55.803 -0.048 0.000 0.737 45 Q CB 1.272 29.973 28.738 -0.062 0.000 1.227 45 Q HN 0.470 nan 8.270 nan 0.000 0.488 46 L N 2.609 123.833 121.223 0.001 0.000 2.485 46 L HA 0.213 4.553 4.340 -0.000 0.000 0.279 46 L C 0.060 176.984 176.870 0.091 0.000 1.124 46 L CA 0.015 54.883 54.840 0.047 0.000 0.888 46 L CB 0.723 42.821 42.059 0.066 0.000 1.217 46 L HN 0.579 nan 8.230 nan 0.000 0.464 47 S N 3.261 119.045 115.700 0.141 0.000 2.400 47 S HA 0.445 4.915 4.470 -0.000 0.000 0.295 47 S C 0.536 175.242 174.600 0.177 0.000 1.113 47 S CA -0.753 57.531 58.200 0.139 0.000 1.064 47 S CB 0.461 63.747 63.200 0.143 0.000 0.990 47 S HN 0.682 nan 8.310 nan 0.000 0.502 48 A N 3.688 126.585 122.820 0.129 0.000 2.406 48 A HA 0.435 4.755 4.320 -0.000 0.000 0.243 48 A C 0.833 178.491 177.584 0.123 0.000 1.082 48 A CA -0.103 52.014 52.037 0.133 0.000 0.786 48 A CB 0.359 19.417 19.000 0.097 0.000 1.029 48 A HN 0.941 nan 8.150 nan 0.000 0.495 49 E N -0.093 120.185 120.200 0.130 0.000 3.635 49 E HA 0.226 4.576 4.350 -0.000 0.000 0.183 49 E C 0.502 177.149 176.600 0.078 0.000 1.263 49 E CA 0.650 57.117 56.400 0.111 0.000 1.427 49 E CB 0.570 30.371 29.700 0.169 0.000 1.724 49 E HN 0.651 nan 8.360 nan 0.000 0.520 50 S N -0.561 115.187 115.700 0.080 0.000 2.855 50 S HA 0.278 4.748 4.470 -0.000 0.000 0.308 50 S C 0.581 175.212 174.600 0.053 0.000 1.077 50 S CA -0.250 57.984 58.200 0.056 0.000 0.896 50 S CB 1.280 64.509 63.200 0.048 0.000 1.339 50 S HN 0.121 nan 8.310 nan 0.000 0.602 51 V N 1.240 121.177 119.914 0.040 0.000 3.559 51 V HA 0.206 4.326 4.120 -0.000 0.000 0.272 51 V C 1.352 177.469 176.094 0.039 0.000 1.235 51 V CA 1.445 63.766 62.300 0.035 0.000 1.192 51 V CB -1.391 30.447 31.823 0.025 0.000 0.930 51 V HN 1.057 nan 8.190 nan 0.000 0.492 52 G N -0.993 107.838 108.800 0.052 0.000 4.109 52 G HA2 0.037 3.997 3.960 -0.000 0.000 0.191 52 G HA3 0.037 3.997 3.960 -0.000 0.000 0.191 52 G C 0.108 175.057 174.900 0.082 0.000 1.163 52 G CA -0.475 44.658 45.100 0.055 0.000 0.953 52 G HN 0.461 nan 8.290 nan 0.000 0.502 53 E N 0.116 120.370 120.200 0.090 0.000 2.425 53 E HA 0.485 4.835 4.350 -0.000 0.000 0.258 53 E C -0.626 176.087 176.600 0.188 0.000 1.151 53 E CA 0.361 56.835 56.400 0.124 0.000 0.958 53 E CB 1.868 31.633 29.700 0.108 0.000 0.968 53 E HN 0.077 nan 8.360 nan 0.000 0.451 54 V N 1.080 121.140 119.914 0.243 0.000 3.242 54 V HA 0.297 4.417 4.120 -0.000 0.000 0.298 54 V C -1.676 174.620 176.094 0.338 0.000 1.352 54 V CA -0.830 61.660 62.300 0.316 0.000 1.052 54 V CB 1.640 33.672 31.823 0.348 0.000 1.101 54 V HN 0.549 nan 8.190 nan 0.000 0.446 55 Y N 1.590 122.016 120.300 0.210 0.000 2.570 55 Y HA 0.791 5.341 4.550 -0.000 0.000 0.345 55 Y C -0.283 175.701 175.900 0.141 0.000 1.014 55 Y CA -0.885 57.364 58.100 0.247 0.000 1.063 55 Y CB 2.128 40.764 38.460 0.294 0.000 1.272 55 Y HN 0.399 nan 8.280 nan 0.000 0.477 56 I N 4.061 124.775 120.570 0.240 0.000 2.503 56 I HA 0.295 4.465 4.170 -0.000 0.000 0.282 56 I C -1.294 174.764 176.117 -0.098 0.000 1.059 56 I CA -0.765 60.528 61.300 -0.011 0.000 1.081 56 I CB 1.053 38.935 38.000 -0.197 0.000 1.210 56 I HN 0.354 nan 8.210 nan 0.000 0.450 57 K N 3.971 124.225 120.400 -0.243 0.000 2.270 57 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 57 K C -0.450 175.990 176.600 -0.266 0.000 0.936 57 K CA -0.611 55.395 56.287 -0.468 0.000 0.809 57 K CB 2.137 33.969 32.500 -1.113 0.000 1.131 57 K HN 0.388 nan 8.250 nan 0.000 0.427 58 S N 1.074 116.653 115.700 -0.202 0.000 2.572 58 S HA 0.011 4.481 4.470 -0.000 0.000 0.279 58 S C 1.172 175.714 174.600 -0.095 0.000 1.341 58 S CA 0.297 58.437 58.200 -0.100 0.000 1.043 58 S CB 0.349 63.520 63.200 -0.049 0.000 0.887 58 S HN 0.719 nan 8.310 nan 0.000 0.516 59 T N 1.300 115.824 114.554 -0.050 0.000 2.939 59 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 59 T C 1.530 176.225 174.700 -0.009 0.000 1.041 59 T CA 0.503 62.578 62.100 -0.041 0.000 1.142 59 T CB -0.416 68.432 68.868 -0.034 0.000 0.874 59 T HN 0.664 nan 8.240 nan 0.000 0.452 60 E N 1.596 121.811 120.200 0.025 0.000 2.106 60 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 60 E C 1.977 178.623 176.600 0.076 0.000 0.984 60 E CA 1.828 58.263 56.400 0.059 0.000 0.806 60 E CB -0.041 29.717 29.700 0.096 0.000 0.750 60 E HN 0.810 nan 8.360 nan 0.000 0.458 61 T N -4.555 110.039 114.554 0.066 0.000 3.040 61 T HA 0.315 4.665 4.350 -0.000 0.000 0.266 61 T C 1.405 176.109 174.700 0.007 0.000 1.005 61 T CA 0.650 62.772 62.100 0.036 0.000 0.906 61 T CB 0.801 69.670 68.868 0.001 0.000 1.082 61 T HN 0.203 nan 8.240 nan 0.000 0.531 62 G N 1.960 110.744 108.800 -0.027 0.000 2.205 62 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.269 62 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.269 62 G C 0.054 174.909 174.900 -0.076 0.000 0.977 62 G CA 0.560 45.622 45.100 -0.063 0.000 0.652 62 G HN 0.718 nan 8.290 nan 0.000 0.539 63 Q N -0.788 118.992 119.800 -0.033 0.000 2.432 63 Q HA 0.442 4.782 4.340 -0.000 0.000 0.264 63 Q C -0.482 175.496 176.000 -0.037 0.000 1.035 63 Q CA 0.120 55.946 55.803 0.039 0.000 0.908 63 Q CB 0.513 29.252 28.738 0.003 0.000 1.280 63 Q HN 0.421 nan 8.270 nan 0.000 0.455 64 Y N 0.578 120.867 120.300 -0.019 0.000 2.342 64 Y HA 0.218 4.768 4.550 -0.000 0.000 0.334 64 Y C 0.168 176.013 175.900 -0.091 0.000 1.067 64 Y CA -0.946 57.159 58.100 0.008 0.000 1.128 64 Y CB 0.872 39.396 38.460 0.107 0.000 1.200 64 Y HN 0.454 nan 8.280 nan 0.000 0.464 65 L N 3.628 124.890 121.223 0.065 0.000 2.367 65 L HA 0.652 4.992 4.340 -0.000 0.000 0.275 65 L C -0.289 176.653 176.870 0.120 0.000 1.129 65 L CA 0.296 55.134 54.840 -0.002 0.000 0.839 65 L CB 0.086 42.107 42.059 -0.063 0.000 1.133 65 L HN 0.872 nan 8.230 nan 0.000 0.453 69 T N -3.177 111.526 114.554 0.248 0.000 3.055 69 T HA 0.065 4.415 4.350 -0.000 0.000 0.265 69 T C 0.364 175.280 174.700 0.360 0.000 1.111 69 T CA 0.961 63.276 62.100 0.357 0.000 1.118 69 T CB -0.324 68.693 68.868 0.250 0.000 0.909 69 T HN 0.328 nan 8.240 nan 0.000 0.501 70 D N 1.104 121.594 120.400 0.150 0.000 2.328 70 D HA 0.287 4.927 4.640 -0.000 0.000 0.221 70 D C 1.714 177.836 176.300 -0.296 0.000 1.072 70 D CA 0.551 54.556 54.000 0.008 0.000 0.850 70 D CB -0.172 40.617 40.800 -0.017 0.000 0.922 70 D HN 0.544 nan 8.370 nan 0.000 0.516 71 G N 1.063 109.644 108.800 -0.364 0.000 2.184 71 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.264 71 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.264 71 G C 0.224 174.964 174.900 -0.266 0.000 0.975 71 G CA 0.357 45.038 45.100 -0.699 0.000 0.642 71 G HN 0.389 nan 8.290 nan 0.000 0.536 72 L N 1.023 122.180 121.223 -0.111 0.000 2.319 72 L HA 0.727 5.067 4.340 -0.000 0.000 0.280 72 L C 0.589 177.529 176.870 0.118 0.000 1.099 72 L CA -0.771 54.058 54.840 -0.017 0.000 0.828 72 L CB 0.562 42.610 42.059 -0.019 0.000 1.150 72 L HN 0.070 nan 8.230 nan 0.000 0.442 73 L N 6.006 127.312 121.223 0.138 0.000 2.466 73 L HA 0.420 4.760 4.340 -0.000 0.000 0.257 73 L C -0.438 176.618 176.870 0.310 0.000 1.189 73 L CA 0.372 55.347 54.840 0.225 0.000 0.813 73 L CB 0.661 42.796 42.059 0.126 0.000 1.118 73 L HN 0.725 nan 8.230 nan 0.000 0.471 74 Y N -1.879 118.468 120.300 0.078 0.000 2.702 74 Y HA 0.625 5.175 4.550 -0.000 0.000 0.336 74 Y C -0.384 175.560 175.900 0.074 0.000 1.203 74 Y CA -1.899 56.237 58.100 0.059 0.000 1.072 74 Y CB 0.879 39.370 38.460 0.052 0.000 1.327 74 Y HN 0.571 nan 8.280 nan 0.000 0.456 75 G N 1.990 110.721 108.800 -0.114 0.000 2.475 75 G HA2 0.482 4.442 3.960 -0.000 0.000 0.322 75 G HA3 0.482 4.442 3.960 -0.000 0.000 0.322 75 G C -0.482 174.323 174.900 -0.157 0.000 1.044 75 G CA -0.119 44.880 45.100 -0.168 0.000 1.047 75 G HN 1.008 nan 8.290 nan 0.000 0.436 76 S N 2.142 117.634 115.700 -0.347 0.000 2.632 76 S HA 0.250 4.720 4.470 -0.000 0.000 0.271 76 S C 0.880 175.537 174.600 0.096 0.000 1.260 76 S CA -0.624 57.550 58.200 -0.044 0.000 1.010 76 S CB 1.934 65.095 63.200 -0.067 0.000 0.965 76 S HN 0.506 nan 8.310 nan 0.000 0.534 77 Q N 0.465 120.344 119.800 0.132 0.000 2.376 77 Q HA 0.132 4.472 4.340 -0.000 0.000 0.206 77 Q C -0.068 176.004 176.000 0.121 0.000 0.921 77 Q CA 0.714 56.598 55.803 0.134 0.000 0.911 77 Q CB 0.235 29.033 28.738 0.100 0.000 1.032 77 Q HN 0.796 nan 8.270 nan 0.000 0.510 78 T N 2.224 116.814 114.554 0.061 0.000 2.824 78 T HA 0.358 4.708 4.350 -0.000 0.000 0.282 78 T C -2.687 171.930 174.700 -0.138 0.000 0.993 78 T CA -1.667 60.407 62.100 -0.044 0.000 0.967 78 T CB 2.000 70.862 68.868 -0.009 0.000 0.960 78 T HN -0.174 nan 8.240 nan 0.000 0.441 79 P HA 0.122 nan 4.420 nan 0.000 0.264 79 P C 0.010 177.308 177.300 -0.004 0.000 1.537 79 P CA -0.143 62.789 63.100 -0.280 0.000 1.189 79 P CB -0.215 31.137 31.700 -0.580 0.000 1.687 80 N N 0.690 119.395 118.700 0.008 0.000 2.776 80 N HA 0.185 4.925 4.740 -0.000 0.000 0.319 80 N C 0.862 176.351 175.510 -0.036 0.000 1.316 80 N CA -0.781 52.273 53.050 0.006 0.000 0.890 80 N CB 0.931 39.428 38.487 0.017 0.000 1.165 80 N HN 0.111 nan 8.380 nan 0.000 0.596 81 E N 0.139 120.311 120.200 -0.047 0.000 2.085 81 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 81 E C 0.990 177.490 176.600 -0.166 0.000 0.994 81 E CA 1.336 57.678 56.400 -0.097 0.000 0.801 81 E CB -0.024 29.626 29.700 -0.084 0.000 0.743 81 E HN 0.575 nan 8.360 nan 0.000 0.453 82 E N -0.730 119.406 120.200 -0.106 0.000 2.516 82 E HA -0.083 4.267 4.350 -0.000 0.000 0.199 82 E C 1.341 177.789 176.600 -0.252 0.000 1.069 82 E CA 0.095 56.434 56.400 -0.102 0.000 0.876 82 E CB 0.119 29.882 29.700 0.106 0.000 0.843 82 E HN 0.323 nan 8.360 nan 0.000 0.530 83 C N 0.550 119.659 119.300 -0.318 0.000 2.791 83 C HA 0.244 4.704 4.460 -0.000 0.000 0.270 83 C C 0.884 175.410 174.990 -0.774 0.000 1.257 83 C CA -0.490 58.281 59.018 -0.411 0.000 1.699 83 C CB -0.637 26.952 27.740 -0.251 0.000 1.904 83 C HN 0.279 nan 8.230 nan 0.000 0.603 84 L N 1.102 121.856 121.223 -0.782 0.000 2.292 84 L HA 0.491 4.831 4.340 -0.000 0.000 0.284 84 L C -0.865 175.613 176.870 -0.653 0.000 1.065 84 L CA 0.051 54.503 54.840 -0.647 0.000 0.806 84 L CB 0.784 42.610 42.059 -0.389 0.000 1.175 84 L HN 0.135 nan 8.230 nan 0.000 0.431 85 F N 3.313 123.219 119.950 -0.073 0.000 2.556 85 F HA 0.437 4.964 4.527 -0.000 0.000 0.314 85 F C -0.219 175.624 175.800 0.072 0.000 1.106 85 F CA -0.693 57.331 58.000 0.040 0.000 0.911 85 F CB 1.567 40.653 39.000 0.143 0.000 1.190 85 F HN 0.123 nan 8.300 nan 0.000 0.448 86 L N 2.818 124.158 121.223 0.194 0.000 2.360 86 L HA 0.282 4.622 4.340 -0.000 0.000 0.276 86 L C 0.242 177.171 176.870 0.098 0.000 1.121 86 L CA -0.140 54.766 54.840 0.110 0.000 0.845 86 L CB 0.852 42.931 42.059 0.034 0.000 1.143 86 L HN 0.669 nan 8.230 nan 0.000 0.452 87 E N 5.086 125.306 120.200 0.033 0.000 2.197 87 E HA 0.352 4.702 4.350 -0.000 0.000 0.281 87 E C -1.031 175.474 176.600 -0.159 0.000 0.995 87 E CA -0.828 55.431 56.400 -0.236 0.000 0.808 87 E CB 0.952 30.543 29.700 -0.182 0.000 1.093 87 E HN 0.433 nan 8.360 nan 0.000 0.394 88 R N 4.024 124.408 120.500 -0.194 0.000 2.532 88 R HA 0.288 4.628 4.340 -0.000 0.000 0.297 88 R C -0.676 175.607 176.300 -0.029 0.000 0.984 88 R CA -0.978 55.099 56.100 -0.039 0.000 0.884 88 R CB 1.137 31.480 30.300 0.073 0.000 1.182 88 R HN 0.642 nan 8.270 nan 0.000 0.442 89 L N 2.978 124.204 121.223 0.005 0.000 2.385 89 L HA 0.162 4.502 4.340 -0.000 0.000 0.281 89 L C 0.838 177.746 176.870 0.064 0.000 1.106 89 L CA 0.249 55.108 54.840 0.032 0.000 0.856 89 L CB 0.502 42.573 42.059 0.020 0.000 1.186 89 L HN 0.451 nan 8.230 nan 0.000 0.453 90 E N 3.185 123.444 120.200 0.097 0.000 2.033 90 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 90 E C -0.049 176.612 176.600 0.101 0.000 0.960 90 E CA 0.594 57.047 56.400 0.088 0.000 0.842 90 E CB -0.016 29.704 29.700 0.033 0.000 0.816 90 E HN 0.768 nan 8.360 nan 0.000 0.468 91 E N 1.071 121.392 120.200 0.202 0.000 2.349 91 E HA 0.010 4.360 4.350 -0.000 0.000 0.262 91 E C 0.670 177.333 176.600 0.105 0.000 1.088 91 E CA -0.064 56.467 56.400 0.218 0.000 0.899 91 E CB 0.545 30.504 29.700 0.433 0.000 1.044 91 E HN 0.156 nan 8.360 nan 0.000 0.420 92 N N 1.068 119.732 118.700 -0.060 0.000 2.659 92 N HA -0.242 4.498 4.740 -0.000 0.000 0.199 92 N C 0.136 175.296 175.510 -0.583 0.000 1.116 92 N CA 1.624 54.483 53.050 -0.318 0.000 0.940 92 N CB -0.253 37.992 38.487 -0.404 0.000 0.962 92 N HN 0.477 nan 8.380 nan 0.000 0.451 93 H N -3.778 115.164 119.070 -0.213 0.000 3.540 93 H HA 0.296 4.852 4.556 -0.000 0.000 0.259 93 H C -0.774 174.252 175.328 -0.504 0.000 1.197 93 H CA -0.596 55.211 56.048 -0.402 0.000 1.136 93 H CB 0.208 29.618 29.762 -0.586 0.000 1.605 93 H HN 0.106 nan 8.280 nan 0.000 0.657 94 Y N 0.778 121.167 120.300 0.147 0.000 2.496 94 Y HA 0.405 4.955 4.550 -0.000 0.000 0.331 94 Y C 0.105 176.068 175.900 0.105 0.000 1.140 94 Y CA -1.002 57.179 58.100 0.136 0.000 1.166 94 Y CB 1.132 39.651 38.460 0.097 0.000 1.249 94 Y HN -0.004 nan 8.280 nan 0.000 0.479 95 N N -0.063 118.824 118.700 0.312 0.000 2.284 95 N HA 0.522 5.261 4.740 -0.000 0.000 0.300 95 N C -1.524 174.076 175.510 0.148 0.000 1.047 95 N CA -0.734 52.399 53.050 0.139 0.000 0.821 95 N CB 1.701 40.299 38.487 0.185 0.000 1.337 95 N HN 0.672 nan 8.380 nan 0.000 0.482 96 T N -0.503 114.015 114.554 -0.060 0.000 2.812 96 T HA 0.411 4.761 4.350 -0.000 0.000 0.282 96 T C -1.201 173.456 174.700 -0.072 0.000 0.990 96 T CA -0.570 61.591 62.100 0.103 0.000 0.960 96 T CB 0.482 69.445 68.868 0.159 0.000 0.948 96 T HN 0.242 nan 8.240 nan 0.000 0.438 97 Y N 3.074 123.525 120.300 0.252 0.000 2.356 97 Y HA 0.539 5.089 4.550 -0.000 0.000 0.334 97 Y C 0.217 176.293 175.900 0.293 0.000 0.958 97 Y CA -1.498 56.700 58.100 0.163 0.000 1.196 97 Y CB 1.090 39.443 38.460 -0.179 0.000 1.137 97 Y HN 0.785 nan 8.280 nan 0.000 0.485 98 I N 2.557 123.285 120.570 0.264 0.000 2.336 98 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 98 I C 0.140 176.368 176.117 0.186 0.000 0.991 98 I CA -0.448 60.822 61.300 -0.051 0.000 1.227 98 I CB 1.052 38.657 38.000 -0.659 0.000 1.366 98 I HN 0.568 nan 8.210 nan 0.000 0.466 99 S N 6.810 122.657 115.700 0.244 0.000 2.571 99 S HA -0.024 4.446 4.470 -0.000 0.000 0.297 99 S C 1.225 175.782 174.600 -0.072 0.000 1.234 99 S CA 0.140 58.355 58.200 0.025 0.000 1.120 99 S CB 0.328 63.629 63.200 0.169 0.000 0.923 99 S HN 0.911 nan 8.310 nan 0.000 0.504 100 K N 4.737 125.038 120.400 -0.165 0.000 2.009 100 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 100 K C 2.131 178.626 176.600 -0.174 0.000 1.049 100 K CA 1.774 57.974 56.287 -0.145 0.000 0.929 100 K CB -0.269 32.144 32.500 -0.146 0.000 0.714 100 K HN 0.753 nan 8.250 nan 0.000 0.440 101 K N 0.010 120.273 120.400 -0.228 0.000 2.015 101 K HA -0.197 4.123 4.320 -0.000 0.000 0.216 101 K C 1.438 177.796 176.600 -0.404 0.000 1.052 101 K CA 1.845 57.935 56.287 -0.329 0.000 0.937 101 K CB -0.170 32.082 32.500 -0.414 0.000 0.719 101 K HN 0.419 nan 8.250 nan 0.000 0.446 102 H N -0.434 118.508 119.070 -0.213 0.000 2.538 102 H HA 0.164 4.720 4.556 -0.000 0.000 0.286 102 H C 1.545 176.685 175.328 -0.313 0.000 1.035 102 H CA 0.388 56.229 56.048 -0.345 0.000 1.169 102 H CB 0.322 29.803 29.762 -0.468 0.000 1.417 102 H HN 0.358 nan 8.280 nan 0.000 0.567 103 A N 1.989 124.724 122.820 -0.141 0.000 1.940 103 A HA -0.288 4.032 4.320 -0.000 0.000 0.221 103 A C 2.440 179.930 177.584 -0.157 0.000 1.190 103 A CA 2.145 54.093 52.037 -0.147 0.000 0.647 103 A CB -0.239 18.682 19.000 -0.131 0.000 0.821 103 A HN 0.540 nan 8.150 nan 0.000 0.457 104 E N 0.547 120.650 120.200 -0.162 0.000 2.153 104 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 104 E C 1.529 178.047 176.600 -0.138 0.000 0.988 104 E CA 1.672 57.989 56.400 -0.137 0.000 0.811 104 E CB -0.456 29.168 29.700 -0.127 0.000 0.746 104 E HN 0.686 nan 8.360 nan 0.000 0.466 105 K N 0.511 120.771 120.400 -0.232 0.000 2.486 105 K HA 0.014 4.334 4.320 -0.000 0.000 0.194 105 K C 0.204 176.798 176.600 -0.010 0.000 1.033 105 K CA 0.512 56.652 56.287 -0.246 0.000 1.004 105 K CB -0.273 31.739 32.500 -0.813 0.000 0.798 105 K HN 0.227 nan 8.250 nan 0.000 0.495 106 N N -0.269 118.415 118.700 -0.027 0.000 2.783 106 N HA -0.136 4.604 4.740 -0.000 0.000 0.247 106 N C -1.592 174.108 175.510 0.318 0.000 1.089 106 N CA -0.280 52.797 53.050 0.045 0.000 0.690 106 N CB -0.361 38.147 38.487 0.036 0.000 0.991 106 N HN 0.183 nan 8.380 nan 0.000 0.552 107 W N 1.153 122.415 121.300 -0.064 0.000 2.367 107 W HA 0.434 5.094 4.660 -0.000 0.000 0.329 107 W C 0.044 176.580 176.519 0.028 0.000 1.066 107 W CA -0.281 57.082 57.345 0.030 0.000 1.435 107 W CB -0.476 28.974 29.460 -0.016 0.000 1.296 107 W HN 0.037 nan 8.180 nan 0.000 0.401 108 F N 1.085 121.204 119.950 0.281 0.000 2.410 108 F HA 0.496 5.023 4.527 -0.000 0.000 0.324 108 F C 0.475 176.394 175.800 0.198 0.000 1.093 108 F CA -1.154 56.993 58.000 0.245 0.000 1.028 108 F CB 0.615 39.731 39.000 0.194 0.000 1.309 108 F HN -0.341 nan 8.300 nan 0.000 0.499 109 V N 1.406 121.568 119.914 0.414 0.000 2.385 109 V HA 0.645 4.765 4.120 -0.000 0.000 0.269 109 V C 0.310 176.590 176.094 0.311 0.000 1.043 109 V CA -0.170 62.237 62.300 0.178 0.000 0.906 109 V CB 0.293 32.002 31.823 -0.189 0.000 0.995 109 V HN 0.846 nan 8.190 nan 0.000 0.467 110 G N 4.241 113.190 108.800 0.247 0.000 2.694 110 G HA2 0.791 4.751 3.960 -0.000 0.000 0.290 110 G HA3 0.791 4.751 3.960 -0.000 0.000 0.290 110 G C -1.734 173.239 174.900 0.122 0.000 1.386 110 G CA -0.715 44.519 45.100 0.224 0.000 0.872 110 G HN 0.546 nan 8.290 nan 0.000 0.475 111 L N 0.526 121.751 121.223 0.003 0.000 2.436 111 L HA 0.444 4.784 4.340 -0.000 0.000 0.268 111 L C 0.092 176.881 176.870 -0.136 0.000 0.974 111 L CA -0.847 53.946 54.840 -0.077 0.000 0.826 111 L CB 2.586 44.570 42.059 -0.126 0.000 1.291 111 L HN 0.415 nan 8.230 nan 0.000 0.406 112 K N 1.632 121.952 120.400 -0.133 0.000 2.219 112 K HA 0.154 4.474 4.320 -0.000 0.000 0.258 112 K C 0.767 177.275 176.600 -0.153 0.000 1.008 112 K CA -0.266 55.946 56.287 -0.126 0.000 0.928 112 K CB 1.098 33.537 32.500 -0.101 0.000 0.983 112 K HN 0.478 nan 8.250 nan 0.000 0.484 113 K N 1.198 121.532 120.400 -0.109 0.000 2.074 113 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 113 K C 1.420 177.989 176.600 -0.052 0.000 1.048 113 K CA 2.263 58.506 56.287 -0.073 0.000 0.926 113 K CB -0.282 32.184 32.500 -0.056 0.000 0.713 113 K HN 0.576 nan 8.250 nan 0.000 0.444 114 N N -0.393 118.260 118.700 -0.078 0.000 2.520 114 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 114 N C 1.096 176.505 175.510 -0.168 0.000 1.068 114 N CA 1.289 54.299 53.050 -0.067 0.000 0.911 114 N CB 0.112 38.567 38.487 -0.054 0.000 0.961 114 N HN 0.319 nan 8.380 nan 0.000 0.446 115 G N -1.871 106.681 108.800 -0.414 0.000 2.218 115 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.216 115 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.216 115 G C -0.097 174.590 174.900 -0.355 0.000 0.994 115 G CA 0.126 44.781 45.100 -0.742 0.000 0.637 115 G HN 0.465 nan 8.290 nan 0.000 0.505 116 S N 0.425 116.001 115.700 -0.206 0.000 2.610 116 S HA 0.519 4.989 4.470 -0.000 0.000 0.273 116 S C 0.980 175.517 174.600 -0.105 0.000 1.274 116 S CA -0.036 58.094 58.200 -0.117 0.000 1.023 116 S CB 1.418 64.569 63.200 -0.081 0.000 0.962 116 S HN 1.437 nan 8.310 nan 0.000 0.523 117 C N 1.865 121.129 119.300 -0.060 0.000 2.585 117 C HA 0.503 4.963 4.460 -0.000 0.000 0.406 117 C C 0.344 175.311 174.990 -0.038 0.000 1.312 117 C CA -1.133 57.866 59.018 -0.032 0.000 1.924 117 C CB -1.088 26.653 27.740 0.002 0.000 2.578 117 C HN 0.882 nan 8.230 nan 0.000 0.580 118 K N 3.457 123.838 120.400 -0.032 0.000 2.349 118 K HA 0.200 4.520 4.320 -0.000 0.000 0.289 118 K C 0.510 177.077 176.600 -0.055 0.000 1.064 118 K CA -0.013 56.249 56.287 -0.043 0.000 0.947 118 K CB 0.359 32.840 32.500 -0.032 0.000 1.007 118 K HN 0.798 nan 8.250 nan 0.000 0.478 119 R N 2.425 122.866 120.500 -0.099 0.000 2.623 119 R HA -0.054 4.285 4.340 -0.000 0.000 0.271 119 R C 1.469 177.595 176.300 -0.290 0.000 1.043 119 R CA 0.511 56.502 56.100 -0.182 0.000 1.083 119 R CB 0.484 30.662 30.300 -0.204 0.000 0.974 119 R HN 1.014 nan 8.270 nan 0.000 0.436 120 G N 4.910 113.434 108.800 -0.460 0.000 2.766 120 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.222 120 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.222 120 G C -1.002 173.397 174.900 -0.835 0.000 1.225 120 G CA 0.900 45.560 45.100 -0.735 0.000 0.784 120 G HN 0.544 nan 8.290 nan 0.000 0.631 121 P HA -0.159 nan 4.420 nan 0.000 0.218 121 P C 1.813 179.060 177.300 -0.088 0.000 1.154 121 P CA 1.737 64.595 63.100 -0.402 0.000 0.872 121 P CB -0.140 31.393 31.700 -0.278 0.000 0.790 122 R N -1.304 119.125 120.500 -0.118 0.000 2.299 122 R HA 0.061 4.400 4.340 -0.000 0.000 0.197 122 R C 0.733 177.055 176.300 0.037 0.000 0.971 122 R CA 0.599 56.685 56.100 -0.023 0.000 1.030 122 R CB -0.593 29.677 30.300 -0.049 0.000 0.932 122 R HN 0.333 nan 8.270 nan 0.000 0.477 123 T N -1.627 112.969 114.554 0.070 0.000 2.875 123 T HA 0.282 4.631 4.350 -0.000 0.000 0.284 123 T C -0.448 174.447 174.700 0.326 0.000 0.995 123 T CA -0.633 61.557 62.100 0.151 0.000 1.060 123 T CB 2.062 71.034 68.868 0.172 0.000 0.967 123 T HN 0.092 nan 8.240 nan 0.000 0.476 124 H N 1.184 120.341 119.070 0.146 0.000 3.017 124 H HA 0.222 4.778 4.556 -0.000 0.000 0.346 124 H C -1.523 173.853 175.328 0.080 0.000 1.286 124 H CA -0.850 55.349 56.048 0.252 0.000 1.120 124 H CB 1.639 31.517 29.762 0.192 0.000 1.860 124 H HN 0.807 nan 8.280 nan 0.000 0.542 125 Y N 1.728 121.979 120.300 -0.082 0.000 2.810 125 Y HA 0.156 4.706 4.550 -0.000 0.000 0.332 125 Y C 1.329 177.249 175.900 0.033 0.000 1.243 125 Y CA 2.600 60.648 58.100 -0.087 0.000 1.537 125 Y CB -0.129 38.347 38.460 0.028 0.000 1.265 125 Y HN 0.927 nan 8.280 nan 0.000 0.572 126 G N 3.465 111.902 108.800 -0.604 0.000 2.254 126 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.225 126 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.225 126 G C 0.184 174.919 174.900 -0.276 0.000 1.003 126 G CA 0.095 44.917 45.100 -0.464 0.000 0.622 126 G HN 0.664 nan 8.290 nan 0.000 0.507 127 Q N 0.178 119.847 119.800 -0.218 0.000 2.421 127 Q HA 0.436 4.776 4.340 -0.000 0.000 0.255 127 Q C 1.153 177.020 176.000 -0.221 0.000 1.013 127 Q CA 0.260 55.961 55.803 -0.170 0.000 0.895 127 Q CB 0.621 29.287 28.738 -0.120 0.000 1.271 127 Q HN 0.210 nan 8.270 nan 0.000 0.460 128 K N 1.009 121.291 120.400 -0.197 0.000 2.167 128 K HA -0.043 4.277 4.320 -0.000 0.000 0.203 128 K C 1.707 178.159 176.600 -0.246 0.000 1.052 128 K CA 1.076 57.221 56.287 -0.236 0.000 0.956 128 K CB -0.173 32.202 32.500 -0.209 0.000 0.735 128 K HN 0.665 nan 8.250 nan 0.000 0.451 129 A N 1.040 123.743 122.820 -0.196 0.000 2.186 129 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 129 A C 1.724 179.209 177.584 -0.166 0.000 1.159 129 A CA 1.289 53.215 52.037 -0.185 0.000 0.680 129 A CB -0.898 18.030 19.000 -0.120 0.000 0.787 129 A HN 0.488 nan 8.150 nan 0.000 0.467 130 I N -4.090 116.387 120.570 -0.154 0.000 4.025 130 I HA 0.386 4.556 4.170 -0.000 0.000 0.336 130 I C -0.425 175.726 176.117 0.057 0.000 1.390 130 I CA -0.361 60.936 61.300 -0.004 0.000 1.099 130 I CB 0.142 38.035 38.000 -0.179 0.000 1.049 130 I HN -0.063 nan 8.210 nan 0.000 0.394 131 L N 2.327 123.453 121.223 -0.162 0.000 2.261 131 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 131 L C -0.967 175.817 176.870 -0.143 0.000 1.059 131 L CA -0.215 54.551 54.840 -0.124 0.000 0.816 131 L CB 0.516 42.342 42.059 -0.388 0.000 1.191 131 L HN 0.055 nan 8.230 nan 0.000 0.431 132 F N 3.873 123.915 119.950 0.154 0.000 2.443 132 F HA 0.475 5.001 4.527 -0.000 0.000 0.335 132 F C -0.131 175.870 175.800 0.334 0.000 1.104 132 F CA -0.622 57.506 58.000 0.214 0.000 1.013 132 F CB 1.798 40.940 39.000 0.236 0.000 1.136 132 F HN 0.202 nan 8.300 nan 0.000 0.470 133 L N 6.927 128.430 121.223 0.468 0.000 2.319 133 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 133 L C -2.458 174.620 176.870 0.345 0.000 1.005 133 L CA -2.415 52.647 54.840 0.371 0.000 0.828 133 L CB 1.447 43.726 42.059 0.367 0.000 1.227 133 L HN 0.223 nan 8.230 nan 0.000 0.415 134 P HA 0.146 nan 4.420 nan 0.000 0.277 134 P C -0.992 176.407 177.300 0.166 0.000 1.354 134 P CA -0.030 63.203 63.100 0.222 0.000 0.891 134 P CB 0.242 32.050 31.700 0.180 0.000 1.058 135 L N 6.575 127.912 121.223 0.190 0.000 2.292 135 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 135 L C -1.670 175.244 176.870 0.074 0.000 1.065 135 L CA -2.470 52.443 54.840 0.121 0.000 0.806 135 L CB 1.094 43.241 42.059 0.147 0.000 1.175 135 L HN 0.152 nan 8.230 nan 0.000 0.431 136 P HA 0.131 nan 4.420 nan 0.000 0.274 136 P C -0.653 176.640 177.300 -0.013 0.000 1.231 136 P CA -0.087 63.022 63.100 0.014 0.000 0.790 136 P CB 2.399 34.105 31.700 0.009 0.000 0.951 137 V N 0.000 119.899 119.914 -0.024 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 137 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556