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 2fot_1_A DATA FIRST_RESID 6 DATA SEQUENCE EEQIAEFKEA FSLFDKDGDG TITTKELGTV MRSLGQNPTE AELQDMINEV DATA SEQUENCE DADGNGTIDF PEFLTMMAXX XXXXXSEEEI REAFRVFDKD GNGYISAAEL DATA SEQUENCE RHVMTNLGEK XTDEEVDEMI READIDGDGQ VNYEEFVQMM TA 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.632 176.600 0.053 0.000 1.382 6 E CA 0.000 56.422 56.400 0.037 0.000 0.976 6 E CB 0.000 29.714 29.700 0.023 0.000 0.812 7 E N 1.466 121.693 120.200 0.044 0.000 2.441 7 E HA 0.092 4.442 4.350 -0.001 0.000 0.210 7 E C 0.923 177.553 176.600 0.049 0.000 1.306 7 E CA 0.425 56.859 56.400 0.057 0.000 1.307 7 E CB -0.510 29.215 29.700 0.042 0.000 1.297 7 E HN 0.474 nan 8.360 nan 0.000 0.440 8 Q N -0.505 119.321 119.800 0.044 0.000 2.444 8 Q HA 0.115 4.455 4.340 -0.001 0.000 0.206 8 Q C 1.325 177.336 176.000 0.017 0.000 0.948 8 Q CA 0.259 56.048 55.803 -0.024 0.000 0.946 8 Q CB 0.209 28.919 28.738 -0.047 0.000 1.027 8 Q HN 0.413 nan 8.270 nan 0.000 0.513 9 I N 0.742 121.415 120.570 0.172 0.000 3.176 9 I HA -0.104 4.065 4.170 -0.001 0.000 0.275 9 I C 2.020 178.336 176.117 0.331 0.000 1.298 9 I CA 0.365 61.879 61.300 0.357 0.000 1.445 9 I CB -0.138 38.038 38.000 0.294 0.000 1.075 9 I HN 0.136 nan 8.210 nan 0.000 0.482 10 A N 0.318 123.230 122.820 0.152 0.000 2.021 10 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 10 A C 2.240 179.865 177.584 0.068 0.000 1.163 10 A CA 0.898 52.991 52.037 0.094 0.000 0.676 10 A CB -0.183 18.842 19.000 0.043 0.000 0.818 10 A HN 0.368 nan 8.150 nan 0.000 0.453 11 E N -1.345 118.854 120.200 -0.002 0.000 2.190 11 E HA -0.013 4.336 4.350 -0.001 0.000 0.191 11 E C 1.270 177.911 176.600 0.069 0.000 0.978 11 E CA 0.510 56.876 56.400 -0.058 0.000 0.839 11 E CB -0.053 29.511 29.700 -0.226 0.000 0.787 11 E HN 0.598 nan 8.360 nan 0.000 0.473 12 F N 1.806 121.936 119.950 0.300 0.000 2.259 12 F HA -0.094 4.433 4.527 0.000 0.000 0.298 12 F C 2.217 178.370 175.800 0.589 0.000 1.088 12 F CA 1.134 59.441 58.000 0.512 0.000 1.358 12 F CB -0.341 38.962 39.000 0.504 0.000 1.040 12 F HN -0.013 nan 8.300 nan 0.000 0.505 13 K N 0.530 121.263 120.400 0.554 0.000 2.097 13 K HA -0.223 4.097 4.320 -0.001 0.000 0.206 13 K C 1.921 178.564 176.600 0.072 0.000 1.049 13 K CA 1.883 58.173 56.287 0.005 0.000 0.933 13 K CB -0.679 31.675 32.500 -0.244 0.000 0.717 13 K HN 0.340 nan 8.250 nan 0.000 0.442 14 E N 0.877 121.157 120.200 0.133 0.000 2.072 14 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 14 E C 2.047 178.745 176.600 0.163 0.000 0.982 14 E CA 0.879 57.341 56.400 0.103 0.000 0.803 14 E CB -0.115 29.629 29.700 0.074 0.000 0.755 14 E HN 0.452 nan 8.360 nan 0.000 0.453 15 A N 0.824 123.813 122.820 0.281 0.000 1.902 15 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 15 A C 2.003 179.774 177.584 0.311 0.000 1.181 15 A CA 1.339 53.605 52.037 0.381 0.000 0.623 15 A CB -0.975 18.387 19.000 0.602 0.000 0.818 15 A HN 0.523 nan 8.150 nan 0.000 0.443 16 F N 1.852 121.755 119.950 -0.078 0.000 2.161 16 F HA -0.216 4.310 4.527 -0.001 0.000 0.300 16 F C 2.704 178.422 175.800 -0.136 0.000 1.089 16 F CA 2.062 59.773 58.000 -0.481 0.000 1.282 16 F CB -0.164 38.527 39.000 -0.515 0.000 1.010 16 F HN 0.323 nan 8.300 nan 0.000 0.485 17 S N 0.096 115.820 115.700 0.040 0.000 2.428 17 S HA -0.128 4.342 4.470 -0.001 0.000 0.230 17 S C 1.958 176.513 174.600 -0.074 0.000 1.014 17 S CA 1.135 59.324 58.200 -0.019 0.000 0.957 17 S CB -0.951 62.263 63.200 0.023 0.000 0.784 17 S HN 0.496 nan 8.310 nan 0.000 0.499 18 L N -0.886 120.314 121.223 -0.039 0.000 2.217 18 L HA 0.114 4.454 4.340 -0.001 0.000 0.211 18 L C 2.127 178.822 176.870 -0.292 0.000 1.107 18 L CA 1.059 55.818 54.840 -0.135 0.000 0.783 18 L CB -0.420 41.570 42.059 -0.115 0.000 0.919 18 L HN 0.273 nan 8.230 nan 0.000 0.442 19 F N -0.402 119.413 119.950 -0.226 0.000 2.188 19 F HA -0.049 4.477 4.527 -0.001 0.000 0.289 19 F C 1.393 176.998 175.800 -0.325 0.000 1.082 19 F CA 0.275 58.120 58.000 -0.258 0.000 1.282 19 F CB -0.097 38.712 39.000 -0.319 0.000 1.060 19 F HN -0.056 nan 8.300 nan 0.000 0.493 20 D N 1.043 121.243 120.400 -0.335 0.000 2.597 20 D HA 0.002 4.642 4.640 -0.001 0.000 0.228 20 D C 1.069 177.276 176.300 -0.154 0.000 1.120 20 D CA 0.320 54.123 54.000 -0.328 0.000 1.083 20 D CB -0.066 40.414 40.800 -0.533 0.000 1.116 20 D HN 0.165 nan 8.370 nan 0.000 0.487 21 K N 0.774 121.104 120.400 -0.116 0.000 2.032 21 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 21 K C 1.285 177.852 176.600 -0.055 0.000 1.048 21 K CA 1.503 57.739 56.287 -0.086 0.000 0.927 21 K CB -0.013 32.436 32.500 -0.084 0.000 0.712 21 K HN 0.425 nan 8.250 nan 0.000 0.441 22 D N -0.047 120.328 120.400 -0.042 0.000 2.363 22 D HA -0.014 4.626 4.640 -0.001 0.000 0.226 22 D C 0.811 177.105 176.300 -0.010 0.000 1.020 22 D CA 0.609 54.596 54.000 -0.022 0.000 0.892 22 D CB -0.418 40.373 40.800 -0.014 0.000 0.900 22 D HN 0.267 nan 8.370 nan 0.000 0.531 23 G N 2.137 110.929 108.800 -0.013 0.000 2.395 23 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.300 23 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.300 23 G C 0.259 175.182 174.900 0.037 0.000 0.998 23 G CA 0.693 45.803 45.100 0.016 0.000 1.046 23 G HN 0.634 nan 8.290 nan 0.000 0.513 24 D N -2.054 118.373 120.400 0.044 0.000 2.342 24 D HA 0.406 5.046 4.640 -0.001 0.000 0.221 24 D C 1.765 178.120 176.300 0.091 0.000 1.101 24 D CA 0.425 54.456 54.000 0.052 0.000 0.837 24 D CB 0.024 40.846 40.800 0.037 0.000 0.938 24 D HN 1.264 nan 8.370 nan 0.000 0.508 25 G N -0.126 108.767 108.800 0.154 0.000 2.195 25 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.246 25 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.246 25 G C 0.414 175.548 174.900 0.390 0.000 0.984 25 G CA 0.477 45.722 45.100 0.240 0.000 0.633 25 G HN 0.940 nan 8.290 nan 0.000 0.525 26 T N -1.442 113.281 114.554 0.281 0.000 2.903 26 T HA 0.735 5.084 4.350 -0.001 0.000 0.299 26 T C -0.568 174.172 174.700 0.067 0.000 1.093 26 T CA -1.021 61.238 62.100 0.265 0.000 1.002 26 T CB 2.512 71.476 68.868 0.160 0.000 1.127 26 T HN 0.463 nan 8.240 nan 0.000 0.488 27 I N 3.352 123.940 120.570 0.030 0.000 2.353 27 I HA 0.426 4.595 4.170 -0.001 0.000 0.293 27 I C 1.222 177.352 176.117 0.022 0.000 0.992 27 I CA -0.397 60.869 61.300 -0.056 0.000 1.268 27 I CB 1.009 38.950 38.000 -0.098 0.000 1.387 27 I HN 1.078 nan 8.210 nan 0.000 0.478 28 T N 0.691 115.256 114.554 0.018 0.000 2.922 28 T HA 0.338 4.687 4.350 -0.001 0.000 0.281 28 T C 1.401 176.123 174.700 0.036 0.000 1.005 28 T CA 0.084 62.202 62.100 0.030 0.000 0.982 28 T CB 1.401 70.282 68.868 0.023 0.000 1.158 28 T HN 0.705 nan 8.240 nan 0.000 0.566 29 T N -0.422 114.152 114.554 0.034 0.000 2.708 29 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 29 T C 1.695 176.417 174.700 0.037 0.000 1.037 29 T CA 1.126 63.248 62.100 0.036 0.000 1.146 29 T CB -0.635 68.250 68.868 0.028 0.000 0.865 29 T HN 0.704 nan 8.240 nan 0.000 0.435 30 K N 1.230 121.647 120.400 0.027 0.000 1.991 30 K HA -0.101 4.219 4.320 -0.001 0.000 0.212 30 K C 2.544 179.159 176.600 0.024 0.000 1.049 30 K CA 1.686 57.986 56.287 0.021 0.000 0.932 30 K CB -0.308 32.199 32.500 0.011 0.000 0.717 30 K HN 0.457 nan 8.250 nan 0.000 0.441 31 E N 0.636 120.850 120.200 0.022 0.000 2.273 31 E HA -0.209 4.140 4.350 -0.001 0.000 0.198 31 E C 1.830 178.474 176.600 0.072 0.000 1.002 31 E CA 0.682 57.094 56.400 0.021 0.000 0.828 31 E CB 0.079 29.782 29.700 0.006 0.000 0.747 31 E HN 0.131 nan 8.360 nan 0.000 0.491 32 L N -0.926 120.360 121.223 0.105 0.000 2.168 32 L HA 0.171 4.510 4.340 -0.001 0.000 0.203 32 L C 2.093 179.044 176.870 0.136 0.000 1.078 32 L CA 1.747 56.699 54.840 0.186 0.000 0.780 32 L CB -0.566 41.577 42.059 0.138 0.000 0.939 32 L HN 0.063 nan 8.230 nan 0.000 0.451 33 G N -1.145 107.701 108.800 0.078 0.000 2.446 33 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.217 33 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.217 33 G C 1.572 176.493 174.900 0.036 0.000 1.168 33 G CA 1.477 46.610 45.100 0.055 0.000 0.771 33 G HN 0.501 nan 8.290 nan 0.000 0.551 34 T N -0.416 114.147 114.554 0.015 0.000 2.720 34 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 34 T C 2.315 176.993 174.700 -0.037 0.000 1.037 34 T CA 1.941 64.032 62.100 -0.015 0.000 1.144 34 T CB -0.475 68.374 68.868 -0.031 0.000 0.864 34 T HN 0.023 nan 8.240 nan 0.000 0.444 35 V N 1.465 121.349 119.914 -0.051 0.000 2.358 35 V HA -0.082 4.037 4.120 -0.001 0.000 0.246 35 V C 2.871 178.951 176.094 -0.023 0.000 1.047 35 V CA 2.170 64.397 62.300 -0.122 0.000 1.035 35 V CB -0.662 30.953 31.823 -0.348 0.000 0.658 35 V HN 0.516 nan 8.190 nan 0.000 0.452 36 M N -1.067 118.569 119.600 0.060 0.000 2.213 36 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 36 M C 2.404 178.732 176.300 0.047 0.000 1.062 36 M CA 1.636 56.987 55.300 0.085 0.000 1.105 36 M CB -0.371 32.293 32.600 0.107 0.000 1.385 36 M HN 0.215 nan 8.290 nan 0.000 0.417 37 R N -0.132 120.382 120.500 0.022 0.000 2.075 37 R HA -0.064 4.275 4.340 -0.001 0.000 0.226 37 R C 2.426 178.719 176.300 -0.011 0.000 1.114 37 R CA 1.738 57.843 56.100 0.008 0.000 0.972 37 R CB -0.333 29.967 30.300 -0.000 0.000 0.869 37 R HN 0.430 nan 8.270 nan 0.000 0.437 38 S N 0.580 116.259 115.700 -0.034 0.000 2.469 38 S HA -0.057 4.413 4.470 -0.001 0.000 0.238 38 S C 1.556 176.125 174.600 -0.051 0.000 0.998 38 S CA 0.839 58.999 58.200 -0.066 0.000 0.957 38 S CB -0.114 63.028 63.200 -0.098 0.000 0.764 38 S HN 0.244 nan 8.310 nan 0.000 0.514 39 L N 1.041 122.264 121.223 -0.001 0.000 2.872 39 L HA 0.408 4.747 4.340 -0.001 0.000 0.245 39 L C 1.511 178.419 176.870 0.064 0.000 1.211 39 L CA 0.161 55.031 54.840 0.050 0.000 1.013 39 L CB -0.246 41.869 42.059 0.094 0.000 1.326 39 L HN 0.555 nan 8.230 nan 0.000 0.525 40 G N -0.307 108.513 108.800 0.034 0.000 2.159 40 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.256 40 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.256 40 G C 0.204 175.130 174.900 0.044 0.000 0.977 40 G CA -0.086 45.037 45.100 0.039 0.000 0.652 40 G HN 0.450 nan 8.290 nan 0.000 0.531 41 Q N -0.485 119.343 119.800 0.046 0.000 2.204 41 Q HA 0.525 4.865 4.340 -0.001 0.000 0.254 41 Q C -0.133 175.889 176.000 0.036 0.000 0.981 41 Q CA -0.777 55.055 55.803 0.047 0.000 0.897 41 Q CB 0.950 29.725 28.738 0.061 0.000 1.273 41 Q HN 0.223 nan 8.270 nan 0.000 0.464 42 N N 1.941 120.661 118.700 0.034 0.000 2.679 42 N HA 0.208 4.948 4.740 -0.001 0.000 0.302 42 N C -2.428 173.098 175.510 0.028 0.000 1.941 42 N CA -0.751 52.315 53.050 0.027 0.000 0.875 42 N CB 1.101 39.601 38.487 0.022 0.000 1.278 42 N HN 0.471 nan 8.380 nan 0.000 0.490 43 P HA 0.040 nan 4.420 nan 0.000 0.269 43 P C 0.354 177.670 177.300 0.027 0.000 1.209 43 P CA 0.136 63.255 63.100 0.033 0.000 0.776 43 P CB 0.749 32.474 31.700 0.041 0.000 0.876 44 T N -1.735 112.833 114.554 0.023 0.000 2.816 44 T HA 0.107 4.457 4.350 -0.001 0.000 0.282 44 T C 1.211 175.923 174.700 0.020 0.000 0.993 44 T CA -0.369 61.742 62.100 0.019 0.000 0.994 44 T CB 1.066 69.944 68.868 0.016 0.000 1.025 44 T HN 0.419 nan 8.240 nan 0.000 0.529 45 E N 0.887 121.097 120.200 0.017 0.000 2.118 45 E HA -0.097 4.252 4.350 -0.001 0.000 0.195 45 E C 2.183 178.793 176.600 0.018 0.000 0.992 45 E CA 1.779 58.189 56.400 0.018 0.000 0.804 45 E CB -0.953 28.755 29.700 0.015 0.000 0.741 45 E HN 0.776 nan 8.360 nan 0.000 0.458 46 A N 0.729 123.558 122.820 0.016 0.000 1.902 46 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 46 A C 2.059 179.652 177.584 0.016 0.000 1.181 46 A CA 1.691 53.737 52.037 0.014 0.000 0.623 46 A CB -0.600 18.407 19.000 0.012 0.000 0.818 46 A HN 0.398 nan 8.150 nan 0.000 0.443 47 E N -0.643 119.568 120.200 0.018 0.000 2.204 47 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 47 E C 1.436 178.050 176.600 0.024 0.000 0.989 47 E CA 0.768 57.181 56.400 0.021 0.000 0.824 47 E CB -0.173 29.541 29.700 0.024 0.000 0.756 47 E HN 0.436 nan 8.360 nan 0.000 0.477 48 L N 0.587 121.826 121.223 0.026 0.000 2.395 48 L HA -0.094 4.246 4.340 -0.001 0.000 0.218 48 L C 1.974 178.860 176.870 0.027 0.000 1.130 48 L CA 1.451 56.309 54.840 0.031 0.000 0.826 48 L CB -0.094 41.985 42.059 0.033 0.000 0.941 48 L HN 0.058 nan 8.230 nan 0.000 0.451 49 Q N -1.469 118.344 119.800 0.021 0.000 2.396 49 Q HA -0.036 4.303 4.340 -0.001 0.000 0.220 49 Q C 1.251 177.260 176.000 0.016 0.000 0.900 49 Q CA 0.238 56.052 55.803 0.019 0.000 0.925 49 Q CB 0.436 29.183 28.738 0.017 0.000 1.065 49 Q HN 0.426 nan 8.270 nan 0.000 0.535 50 D N 0.834 121.242 120.400 0.014 0.000 2.097 50 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 50 D C 1.855 178.160 176.300 0.008 0.000 0.984 50 D CA 1.232 55.238 54.000 0.010 0.000 0.826 50 D CB -0.005 40.800 40.800 0.009 0.000 0.973 50 D HN 0.246 nan 8.370 nan 0.000 0.460 51 M N 0.252 119.858 119.600 0.012 0.000 2.086 51 M HA -0.135 4.345 4.480 -0.001 0.000 0.261 51 M C 2.211 178.515 176.300 0.008 0.000 1.067 51 M CA 0.982 56.287 55.300 0.008 0.000 1.116 51 M CB -0.087 32.522 32.600 0.015 0.000 1.348 51 M HN -0.003 nan 8.290 nan 0.000 0.407 52 I N 0.937 121.517 120.570 0.017 0.000 2.142 52 I HA -0.282 3.888 4.170 -0.001 0.000 0.240 52 I C 1.875 178.003 176.117 0.018 0.000 1.078 52 I CA 1.622 62.936 61.300 0.024 0.000 1.343 52 I CB -1.705 36.313 38.000 0.031 0.000 1.046 52 I HN 0.341 nan 8.210 nan 0.000 0.405 53 N N 0.975 119.683 118.700 0.013 0.000 2.364 53 N HA -0.190 4.550 4.740 -0.001 0.000 0.183 53 N C 1.630 177.140 175.510 0.000 0.000 1.022 53 N CA 0.875 53.930 53.050 0.009 0.000 0.883 53 N CB -0.315 38.177 38.487 0.008 0.000 0.965 53 N HN 0.493 nan 8.380 nan 0.000 0.438 54 E N -0.560 119.637 120.200 -0.004 0.000 2.435 54 E HA 0.041 4.390 4.350 -0.001 0.000 0.195 54 E C 1.070 177.656 176.600 -0.024 0.000 1.029 54 E CA 0.178 56.570 56.400 -0.014 0.000 0.865 54 E CB 0.456 30.146 29.700 -0.017 0.000 0.833 54 E HN 0.120 nan 8.360 nan 0.000 0.510 55 V N -0.138 119.767 119.914 -0.016 0.000 3.484 55 V HA -0.006 4.114 4.120 -0.001 0.000 0.252 55 V C 0.403 176.495 176.094 -0.004 0.000 1.282 55 V CA 0.061 62.348 62.300 -0.022 0.000 1.104 55 V CB 0.356 32.170 31.823 -0.015 0.000 0.868 55 V HN 0.103 nan 8.190 nan 0.000 0.457 56 D N 1.521 121.927 120.400 0.011 0.000 2.367 56 D HA 0.324 4.964 4.640 -0.001 0.000 0.255 56 D C 1.080 177.384 176.300 0.006 0.000 1.300 56 D CA 0.694 54.706 54.000 0.019 0.000 0.959 56 D CB 1.267 42.082 40.800 0.026 0.000 1.064 56 D HN 0.254 nan 8.370 nan 0.000 0.509 57 A N 3.481 126.302 122.820 0.001 0.000 2.021 57 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 57 A C 1.810 179.394 177.584 -0.001 0.000 1.163 57 A CA 0.629 52.662 52.037 -0.007 0.000 0.676 57 A CB -0.102 18.887 19.000 -0.017 0.000 0.818 57 A HN 0.561 nan 8.150 nan 0.000 0.453 58 D N -0.867 119.537 120.400 0.006 0.000 2.077 58 D HA 0.155 4.794 4.640 -0.001 0.000 0.196 58 D C 1.426 177.732 176.300 0.009 0.000 0.986 58 D CA 2.541 56.546 54.000 0.009 0.000 0.829 58 D CB -0.068 40.742 40.800 0.016 0.000 0.983 58 D HN 0.574 nan 8.370 nan 0.000 0.453 59 G N -1.157 107.650 108.800 0.013 0.000 2.148 59 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.120 59 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.120 59 G C 0.538 175.447 174.900 0.015 0.000 1.034 59 G CA 0.285 45.392 45.100 0.012 0.000 0.710 59 G HN 0.323 nan 8.290 nan 0.000 0.495 60 N N 0.041 118.754 118.700 0.021 0.000 2.187 60 N HA 0.390 5.129 4.740 -0.001 0.000 0.190 60 N C 1.793 177.318 175.510 0.025 0.000 1.052 60 N CA 1.033 54.097 53.050 0.024 0.000 0.863 60 N CB 0.100 38.606 38.487 0.032 0.000 1.041 60 N HN 1.030 nan 8.380 nan 0.000 0.447 61 G N -0.198 108.620 108.800 0.030 0.000 2.870 61 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.216 61 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.216 61 G C -0.111 174.812 174.900 0.039 0.000 0.973 61 G CA 0.114 45.232 45.100 0.030 0.000 0.807 61 G HN 0.492 nan 8.290 nan 0.000 0.573 62 T N -0.690 113.893 114.554 0.049 0.000 2.916 62 T HA 0.788 5.137 4.350 -0.001 0.000 0.292 62 T C -0.385 174.369 174.700 0.091 0.000 1.055 62 T CA -0.846 61.294 62.100 0.067 0.000 1.009 62 T CB 2.633 71.542 68.868 0.069 0.000 1.118 62 T HN 0.335 nan 8.240 nan 0.000 0.497 63 I N 2.776 123.424 120.570 0.130 0.000 2.339 63 I HA 0.360 4.530 4.170 -0.001 0.000 0.290 63 I C -0.283 176.021 176.117 0.312 0.000 0.994 63 I CA -0.851 60.565 61.300 0.193 0.000 1.191 63 I CB 1.349 39.486 38.000 0.227 0.000 1.343 63 I HN 0.804 nan 8.210 nan 0.000 0.458 64 D N 4.918 125.465 120.400 0.246 0.000 2.437 64 D HA 0.102 4.742 4.640 -0.001 0.000 0.259 64 D C 0.815 177.185 176.300 0.117 0.000 1.118 64 D CA -0.571 53.568 54.000 0.232 0.000 1.017 64 D CB 0.720 41.588 40.800 0.113 0.000 1.120 64 D HN 0.344 nan 8.370 nan 0.000 0.541 65 F N 0.723 120.388 119.950 -0.476 0.000 2.069 65 F HA 0.000 4.527 4.527 -0.001 0.000 0.298 65 F C -1.089 174.601 175.800 -0.184 0.000 1.113 65 F CA 0.797 58.378 58.000 -0.697 0.000 1.214 65 F CB -1.620 36.908 39.000 -0.787 0.000 0.978 65 F HN 0.283 nan 8.300 nan 0.000 0.474 66 P HA -0.194 nan 4.420 nan 0.000 0.216 66 P C 1.455 178.623 177.300 -0.219 0.000 1.153 66 P CA 2.369 65.291 63.100 -0.297 0.000 0.858 66 P CB -0.113 31.506 31.700 -0.135 0.000 0.789 67 E N -1.560 118.585 120.200 -0.093 0.000 2.051 67 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 67 E C 1.890 178.460 176.600 -0.051 0.000 0.991 67 E CA 0.916 57.288 56.400 -0.047 0.000 0.799 67 E CB -0.731 28.985 29.700 0.027 0.000 0.748 67 E HN 0.211 nan 8.360 nan 0.000 0.449 68 F N 1.656 121.534 119.950 -0.120 0.000 2.091 68 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 68 F C 1.994 177.623 175.800 -0.286 0.000 1.103 68 F CA 1.364 59.311 58.000 -0.089 0.000 1.228 68 F CB -0.074 39.041 39.000 0.192 0.000 0.984 68 F HN -0.065 nan 8.300 nan 0.000 0.477 69 L N -0.566 120.432 121.223 -0.375 0.000 2.012 69 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 69 L C 2.398 178.973 176.870 -0.491 0.000 1.073 69 L CA 1.928 56.432 54.840 -0.559 0.000 0.748 69 L CB -1.232 40.486 42.059 -0.568 0.000 0.891 69 L HN 0.164 nan 8.230 nan 0.000 0.431 70 T N -0.259 114.090 114.554 -0.342 0.000 2.665 70 T HA -0.325 4.024 4.350 -0.001 0.000 0.268 70 T C 1.817 176.341 174.700 -0.293 0.000 1.035 70 T CA 1.991 63.935 62.100 -0.259 0.000 1.151 70 T CB -0.249 68.513 68.868 -0.177 0.000 0.862 70 T HN 0.317 nan 8.240 nan 0.000 0.438 71 M N 0.485 119.884 119.600 -0.336 0.000 2.080 71 M HA -0.050 4.429 4.480 -0.001 0.000 0.260 71 M C 1.112 177.153 176.300 -0.431 0.000 1.068 71 M CA 1.581 56.677 55.300 -0.339 0.000 1.109 71 M CB -0.197 32.191 32.600 -0.353 0.000 1.342 71 M HN 0.096 nan 8.290 nan 0.000 0.405 72 M N 1.030 120.214 119.600 -0.693 0.000 2.766 72 M HA 0.229 4.708 4.480 -0.001 0.000 0.208 72 M C 0.043 175.989 176.300 -0.591 0.000 1.152 72 M CA 0.283 55.092 55.300 -0.817 0.000 1.013 72 M CB -2.107 29.511 32.600 -1.636 0.000 1.813 72 M HN 0.399 nan 8.290 nan 0.000 0.478 82 E N 2.456 122.704 120.200 0.079 0.000 2.048 82 E HA -0.269 4.080 4.350 -0.001 0.000 0.202 82 E C 1.544 178.217 176.600 0.123 0.000 1.021 82 E CA 1.911 58.377 56.400 0.110 0.000 0.825 82 E CB -0.956 28.793 29.700 0.081 0.000 0.756 82 E HN 0.426 nan 8.360 nan 0.000 0.454 83 E N -0.218 120.034 120.200 0.086 0.000 2.209 83 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 83 E C 2.068 178.735 176.600 0.111 0.000 0.993 83 E CA 1.433 57.883 56.400 0.084 0.000 0.819 83 E CB -0.155 29.579 29.700 0.058 0.000 0.745 83 E HN 0.639 nan 8.360 nan 0.000 0.477 84 E N -0.043 120.228 120.200 0.119 0.000 2.107 84 E HA -0.019 4.330 4.350 -0.001 0.000 0.191 84 E C 2.020 178.735 176.600 0.191 0.000 0.982 84 E CA 0.546 57.028 56.400 0.136 0.000 0.809 84 E CB 0.020 29.793 29.700 0.121 0.000 0.756 84 E HN 0.246 nan 8.360 nan 0.000 0.459 85 I N -0.483 120.218 120.570 0.218 0.000 2.277 85 I HA -0.150 4.020 4.170 -0.001 0.000 0.243 85 I C 2.718 179.077 176.117 0.403 0.000 1.094 85 I CA 1.078 62.577 61.300 0.332 0.000 1.393 85 I CB -0.329 37.838 38.000 0.278 0.000 1.078 85 I HN 0.056 nan 8.210 nan 0.000 0.417 86 R N 0.797 121.495 120.500 0.330 0.000 2.193 86 R HA -0.155 4.185 4.340 -0.001 0.000 0.229 86 R C 1.872 178.304 176.300 0.220 0.000 1.110 86 R CA 1.762 58.030 56.100 0.280 0.000 0.988 86 R CB -1.341 29.011 30.300 0.087 0.000 0.871 86 R HN 0.542 nan 8.270 nan 0.000 0.458 87 E N -0.812 119.505 120.200 0.195 0.000 2.190 87 E HA 0.099 4.448 4.350 -0.001 0.000 0.191 87 E C 2.285 178.995 176.600 0.184 0.000 0.978 87 E CA 0.658 57.151 56.400 0.155 0.000 0.839 87 E CB -0.037 29.740 29.700 0.128 0.000 0.787 87 E HN 0.588 nan 8.360 nan 0.000 0.473 88 A N 0.707 123.679 122.820 0.253 0.000 1.897 88 A HA -0.140 4.180 4.320 -0.001 0.000 0.215 88 A C 1.891 179.616 177.584 0.234 0.000 1.181 88 A CA 0.783 53.018 52.037 0.329 0.000 0.620 88 A CB -0.760 18.521 19.000 0.469 0.000 0.821 88 A HN 0.424 nan 8.150 nan 0.000 0.443 89 F N 0.905 120.720 119.950 -0.226 0.000 2.091 89 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 89 F C 2.381 178.095 175.800 -0.144 0.000 1.103 89 F CA 2.056 59.686 58.000 -0.617 0.000 1.228 89 F CB -0.246 38.491 39.000 -0.438 0.000 0.984 89 F HN 0.118 nan 8.300 nan 0.000 0.477 90 R N -0.559 119.962 120.500 0.034 0.000 2.152 90 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 90 R C 2.102 178.382 176.300 -0.034 0.000 1.117 90 R CA 1.270 57.358 56.100 -0.020 0.000 0.981 90 R CB -0.522 29.811 30.300 0.056 0.000 0.870 90 R HN 0.262 nan 8.270 nan 0.000 0.451 91 V N -0.001 119.933 119.914 0.033 0.000 2.548 91 V HA -0.175 3.945 4.120 -0.001 0.000 0.249 91 V C 1.669 177.712 176.094 -0.084 0.000 1.055 91 V CA 1.565 63.862 62.300 -0.004 0.000 1.065 91 V CB -0.355 31.483 31.823 0.026 0.000 0.681 91 V HN 0.175 nan 8.190 nan 0.000 0.462 92 F N 0.304 120.115 119.950 -0.232 0.000 2.118 92 F HA -0.037 4.491 4.527 0.001 0.000 0.293 92 F C 1.587 177.213 175.800 -0.290 0.000 1.102 92 F CA 1.424 59.272 58.000 -0.253 0.000 1.247 92 F CB -0.114 38.671 39.000 -0.359 0.000 1.017 92 F HN 0.120 nan 8.300 nan 0.000 0.475 93 D N 0.964 121.188 120.400 -0.293 0.000 2.662 93 D HA -0.035 4.604 4.640 -0.001 0.000 0.228 93 D C 1.381 177.599 176.300 -0.138 0.000 1.093 93 D CA 0.263 54.073 54.000 -0.316 0.000 1.075 93 D CB -0.171 40.246 40.800 -0.637 0.000 1.122 93 D HN 0.062 nan 8.370 nan 0.000 0.475 94 K N 0.720 121.081 120.400 -0.064 0.000 2.160 94 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 94 K C 0.750 177.337 176.600 -0.022 0.000 1.047 94 K CA 1.536 57.809 56.287 -0.023 0.000 0.930 94 K CB 0.190 32.702 32.500 0.021 0.000 0.720 94 K HN 0.411 nan 8.250 nan 0.000 0.450 95 D N -1.403 118.985 120.400 -0.020 0.000 2.388 95 D HA 0.052 4.691 4.640 -0.001 0.000 0.221 95 D C 0.696 176.999 176.300 0.005 0.000 1.133 95 D CA 0.400 54.396 54.000 -0.007 0.000 0.831 95 D CB -0.056 40.743 40.800 -0.001 0.000 0.962 95 D HN 0.227 nan 8.370 nan 0.000 0.502 96 G N 2.286 111.081 108.800 -0.007 0.000 2.416 96 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.301 96 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.301 96 G C 0.752 175.682 174.900 0.049 0.000 0.985 96 G CA 0.755 45.862 45.100 0.011 0.000 0.934 96 G HN 0.600 nan 8.290 nan 0.000 0.513 97 N N -0.450 118.296 118.700 0.077 0.000 2.336 97 N HA 0.330 5.070 4.740 -0.001 0.000 0.189 97 N C 1.643 177.280 175.510 0.211 0.000 1.113 97 N CA 0.788 53.923 53.050 0.142 0.000 0.858 97 N CB -0.053 38.529 38.487 0.158 0.000 0.970 97 N HN 1.475 nan 8.380 nan 0.000 0.471 98 G N -1.170 107.719 108.800 0.147 0.000 2.176 98 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.232 98 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.232 98 G C -0.702 174.129 174.900 -0.114 0.000 0.986 98 G CA 0.202 45.349 45.100 0.078 0.000 0.643 98 G HN 0.394 nan 8.290 nan 0.000 0.522 99 Y N -0.222 120.167 120.300 0.148 0.000 2.442 99 Y HA 0.667 5.216 4.550 -0.002 0.000 0.344 99 Y C 0.498 176.406 175.900 0.012 0.000 0.976 99 Y CA -1.196 56.977 58.100 0.123 0.000 1.040 99 Y CB 1.490 40.006 38.460 0.093 0.000 1.228 99 Y HN 0.083 nan 8.280 nan 0.000 0.451 100 I N 3.711 124.367 120.570 0.144 0.000 2.291 100 I HA 0.223 4.393 4.170 -0.001 0.000 0.290 100 I C 0.359 176.555 176.117 0.131 0.000 1.050 100 I CA -0.370 60.968 61.300 0.064 0.000 1.245 100 I CB 0.501 38.533 38.000 0.053 0.000 1.405 100 I HN 0.674 nan 8.210 nan 0.000 0.478 101 S N 4.916 120.677 115.700 0.102 0.000 2.633 101 S HA 0.378 4.848 4.470 -0.001 0.000 0.257 101 S C 1.308 175.958 174.600 0.083 0.000 1.265 101 S CA -0.107 58.144 58.200 0.086 0.000 0.980 101 S CB 1.298 64.531 63.200 0.055 0.000 1.017 101 S HN 0.655 nan 8.310 nan 0.000 0.577 102 A N 0.105 122.964 122.820 0.065 0.000 2.016 102 A HA 0.351 4.671 4.320 -0.001 0.000 0.217 102 A C 2.252 179.869 177.584 0.055 0.000 1.162 102 A CA 1.182 53.257 52.037 0.063 0.000 0.662 102 A CB -1.493 17.536 19.000 0.047 0.000 0.812 102 A HN 1.152 nan 8.150 nan 0.000 0.450 103 A N 0.252 123.098 122.820 0.043 0.000 1.872 103 A HA -0.110 4.209 4.320 -0.001 0.000 0.214 103 A C 1.881 179.499 177.584 0.057 0.000 1.187 103 A CA 1.439 53.498 52.037 0.036 0.000 0.614 103 A CB -0.487 18.521 19.000 0.012 0.000 0.826 103 A HN 0.580 nan 8.150 nan 0.000 0.442 104 E N -0.579 119.655 120.200 0.058 0.000 2.110 104 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 104 E C 1.883 178.524 176.600 0.068 0.000 0.988 104 E CA 1.170 57.614 56.400 0.074 0.000 0.804 104 E CB -0.268 29.462 29.700 0.049 0.000 0.745 104 E HN 0.463 nan 8.360 nan 0.000 0.458 105 L N 1.139 122.417 121.223 0.092 0.000 2.131 105 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 105 L C 2.522 179.422 176.870 0.050 0.000 1.092 105 L CA 2.265 57.177 54.840 0.119 0.000 0.759 105 L CB -0.635 41.519 42.059 0.158 0.000 0.903 105 L HN 0.006 nan 8.230 nan 0.000 0.435 106 R N -1.059 119.471 120.500 0.050 0.000 2.055 106 R HA -0.182 4.158 4.340 -0.001 0.000 0.228 106 R C 2.278 178.584 176.300 0.011 0.000 1.143 106 R CA 1.649 57.768 56.100 0.031 0.000 0.945 106 R CB -2.047 28.277 30.300 0.041 0.000 0.841 106 R HN 0.722 nan 8.270 nan 0.000 0.429 107 H N 0.317 119.352 119.070 -0.059 0.000 2.325 107 H HA -0.120 4.435 4.556 -0.001 0.000 0.293 107 H C 1.972 177.221 175.328 -0.131 0.000 1.106 107 H CA 2.555 58.554 56.048 -0.082 0.000 1.247 107 H CB -0.478 29.238 29.762 -0.076 0.000 1.359 107 H HN 0.201 nan 8.280 nan 0.000 0.488 108 V N -0.267 119.407 119.914 -0.400 0.000 2.453 108 V HA -0.152 3.967 4.120 -0.001 0.000 0.247 108 V C 2.045 177.878 176.094 -0.434 0.000 1.048 108 V CA 1.735 63.683 62.300 -0.587 0.000 1.049 108 V CB -0.356 30.991 31.823 -0.795 0.000 0.672 108 V HN 0.446 nan 8.190 nan 0.000 0.457 109 M N -0.464 118.979 119.600 -0.262 0.000 2.319 109 M HA -0.065 4.415 4.480 -0.001 0.000 0.265 109 M C 2.300 178.527 176.300 -0.123 0.000 1.068 109 M CA 2.128 57.343 55.300 -0.141 0.000 1.118 109 M CB -1.666 30.916 32.600 -0.031 0.000 1.395 109 M HN 0.483 nan 8.290 nan 0.000 0.435 110 T N 0.433 114.910 114.554 -0.127 0.000 3.055 110 T HA -0.036 4.314 4.350 -0.001 0.000 0.265 110 T C 1.578 176.200 174.700 -0.130 0.000 1.111 110 T CA 1.695 63.738 62.100 -0.096 0.000 1.118 110 T CB -0.377 68.458 68.868 -0.056 0.000 0.909 110 T HN 0.595 nan 8.240 nan 0.000 0.501 111 N N 0.209 118.782 118.700 -0.211 0.000 2.395 111 N HA 0.294 5.033 4.740 -0.001 0.000 0.175 111 N C 2.240 177.640 175.510 -0.184 0.000 1.029 111 N CA 1.071 53.989 53.050 -0.220 0.000 0.897 111 N CB -0.881 37.396 38.487 -0.351 0.000 0.991 111 N HN 0.498 nan 8.380 nan 0.000 0.441 112 L N -1.155 119.955 121.223 -0.189 0.000 2.179 112 L HA 0.579 4.918 4.340 -0.001 0.000 0.208 112 L C 1.799 178.595 176.870 -0.123 0.000 1.096 112 L CA 1.543 56.292 54.840 -0.151 0.000 0.779 112 L CB -1.028 40.954 42.059 -0.130 0.000 0.922 112 L HN 1.212 nan 8.230 nan 0.000 0.443 113 G N -1.667 107.071 108.800 -0.104 0.000 2.423 113 G HA2 0.622 4.582 3.960 -0.001 0.000 0.234 113 G HA3 0.622 4.582 3.960 -0.001 0.000 0.234 113 G C -0.576 174.288 174.900 -0.061 0.000 2.480 113 G CA 0.587 45.637 45.100 -0.084 0.000 0.953 113 G HN 1.939 nan 8.290 nan 0.000 0.575 114 E N -1.689 118.478 120.200 -0.055 0.000 2.431 114 E HA 0.937 5.287 4.350 -0.001 0.000 0.287 114 E C -0.288 176.294 176.600 -0.031 0.000 1.032 114 E CA 0.408 56.787 56.400 -0.036 0.000 0.839 114 E CB 0.270 29.953 29.700 -0.028 0.000 1.218 114 E HN 1.700 nan 8.360 nan 0.000 0.424 118 D N 0.534 120.942 120.400 0.014 0.000 2.350 118 D HA 0.191 4.831 4.640 -0.001 0.000 0.216 118 D C 2.065 178.376 176.300 0.018 0.000 0.968 118 D CA 1.599 55.609 54.000 0.017 0.000 0.894 118 D CB 0.037 40.846 40.800 0.015 0.000 0.909 118 D HN 0.857 nan 8.370 nan 0.000 0.520 119 E N 0.970 121.179 120.200 0.015 0.000 2.250 119 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 119 E C 1.808 178.418 176.600 0.017 0.000 0.986 119 E CA 0.450 56.859 56.400 0.015 0.000 0.849 119 E CB -0.487 29.219 29.700 0.011 0.000 0.797 119 E HN 0.360 nan 8.360 nan 0.000 0.482 120 E N -0.184 120.027 120.200 0.018 0.000 2.170 120 E HA -0.025 4.324 4.350 -0.001 0.000 0.191 120 E C 2.194 178.811 176.600 0.029 0.000 0.981 120 E CA 0.939 57.352 56.400 0.020 0.000 0.830 120 E CB 0.372 30.082 29.700 0.017 0.000 0.775 120 E HN 0.383 nan 8.360 nan 0.000 0.470 121 V N 1.194 121.127 119.914 0.032 0.000 2.407 121 V HA -0.168 3.951 4.120 -0.001 0.000 0.245 121 V C 2.224 178.346 176.094 0.046 0.000 1.041 121 V CA 2.225 64.551 62.300 0.044 0.000 1.040 121 V CB -0.870 30.979 31.823 0.043 0.000 0.671 121 V HN 0.439 nan 8.190 nan 0.000 0.455 122 D N -0.096 120.326 120.400 0.037 0.000 2.312 122 D HA -0.075 4.565 4.640 -0.001 0.000 0.211 122 D C 2.040 178.360 176.300 0.033 0.000 0.964 122 D CA 1.459 55.480 54.000 0.035 0.000 0.877 122 D CB -0.289 40.528 40.800 0.027 0.000 0.924 122 D HN 0.657 nan 8.370 nan 0.000 0.515 123 E N -0.359 119.858 120.200 0.030 0.000 2.112 123 E HA 0.083 4.432 4.350 -0.001 0.000 0.190 123 E C 2.038 178.656 176.600 0.030 0.000 0.979 123 E CA 0.853 57.268 56.400 0.025 0.000 0.814 123 E CB -0.520 29.193 29.700 0.020 0.000 0.762 123 E HN 0.605 nan 8.360 nan 0.000 0.460 124 M N -0.369 119.254 119.600 0.039 0.000 2.067 124 M HA -0.036 4.443 4.480 -0.001 0.000 0.260 124 M C 2.572 178.904 176.300 0.054 0.000 1.069 124 M CA 1.500 56.829 55.300 0.048 0.000 1.117 124 M CB -0.328 32.314 32.600 0.069 0.000 1.334 124 M HN 0.363 nan 8.290 nan 0.000 0.407 125 I N 0.221 120.828 120.570 0.062 0.000 2.118 125 I HA -0.387 3.782 4.170 -0.001 0.000 0.241 125 I C 2.479 178.627 176.117 0.052 0.000 1.070 125 I CA 1.872 63.212 61.300 0.067 0.000 1.327 125 I CB -0.572 37.470 38.000 0.069 0.000 1.034 125 I HN 0.377 nan 8.210 nan 0.000 0.405 126 R N 1.131 121.654 120.500 0.040 0.000 2.127 126 R HA -0.184 4.155 4.340 -0.001 0.000 0.238 126 R C 1.788 178.102 176.300 0.023 0.000 1.134 126 R CA 1.601 57.719 56.100 0.030 0.000 0.975 126 R CB -0.661 29.654 30.300 0.024 0.000 0.865 126 R HN 0.402 nan 8.270 nan 0.000 0.447 127 E N 0.004 120.217 120.200 0.021 0.000 2.409 127 E HA -0.049 4.301 4.350 -0.001 0.000 0.198 127 E C 0.955 177.557 176.600 0.003 0.000 1.024 127 E CA 0.859 57.264 56.400 0.009 0.000 0.861 127 E CB 0.253 29.957 29.700 0.007 0.000 0.788 127 E HN 0.611 nan 8.360 nan 0.000 0.521 128 A N 0.239 123.068 122.820 0.014 0.000 2.548 128 A HA 0.036 4.355 4.320 -0.001 0.000 0.236 128 A C 0.328 177.929 177.584 0.027 0.000 1.246 128 A CA -0.361 51.681 52.037 0.008 0.000 0.993 128 A CB 0.578 19.581 19.000 0.006 0.000 1.209 128 A HN 0.022 nan 8.150 nan 0.000 0.570 129 D N 1.154 121.578 120.400 0.040 0.000 2.545 129 D HA 0.244 4.883 4.640 -0.001 0.000 0.227 129 D C 1.039 177.363 176.300 0.040 0.000 1.150 129 D CA -0.001 54.030 54.000 0.053 0.000 1.046 129 D CB -0.460 40.374 40.800 0.057 0.000 1.098 129 D HN 0.445 nan 8.370 nan 0.000 0.502 130 I N 1.185 121.776 120.570 0.034 0.000 2.142 130 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 130 I C 1.938 178.075 176.117 0.033 0.000 1.078 130 I CA 1.149 62.464 61.300 0.025 0.000 1.343 130 I CB -0.159 37.850 38.000 0.014 0.000 1.046 130 I HN 0.321 nan 8.210 nan 0.000 0.405 131 D N 0.814 121.242 120.400 0.048 0.000 2.312 131 D HA -0.037 4.603 4.640 -0.001 0.000 0.211 131 D C 1.654 177.984 176.300 0.049 0.000 0.964 131 D CA 0.945 54.976 54.000 0.051 0.000 0.877 131 D CB -0.392 40.451 40.800 0.072 0.000 0.924 131 D HN 0.431 nan 8.370 nan 0.000 0.515 132 G N 1.384 110.214 108.800 0.051 0.000 2.148 132 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.254 132 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.254 132 G C 0.606 175.532 174.900 0.043 0.000 0.981 132 G CA 0.606 45.731 45.100 0.042 0.000 0.670 132 G HN 0.567 nan 8.290 nan 0.000 0.528 133 D N -0.065 120.369 120.400 0.058 0.000 2.378 133 D HA 0.302 4.941 4.640 -0.001 0.000 0.227 133 D C 1.913 178.234 176.300 0.035 0.000 1.012 133 D CA 1.058 55.083 54.000 0.042 0.000 0.905 133 D CB -0.674 40.156 40.800 0.051 0.000 0.895 133 D HN 1.649 nan 8.370 nan 0.000 0.532 134 G N -0.670 108.161 108.800 0.052 0.000 2.195 134 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.246 134 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.246 134 G C 0.202 175.145 174.900 0.072 0.000 0.984 134 G CA 0.290 45.419 45.100 0.048 0.000 0.633 134 G HN 0.517 nan 8.290 nan 0.000 0.525 135 Q N -1.143 118.724 119.800 0.112 0.000 2.668 135 Q HA 0.703 5.042 4.340 -0.001 0.000 0.298 135 Q C -0.891 175.238 176.000 0.214 0.000 1.071 135 Q CA -0.944 54.958 55.803 0.164 0.000 0.789 135 Q CB 2.745 31.599 28.738 0.194 0.000 1.497 135 Q HN 0.267 nan 8.270 nan 0.000 0.460 136 V N 2.344 122.401 119.914 0.238 0.000 2.409 136 V HA 0.270 4.389 4.120 -0.001 0.000 0.291 136 V C -0.357 175.911 176.094 0.290 0.000 1.020 136 V CA -0.842 61.601 62.300 0.238 0.000 0.848 136 V CB 0.895 32.854 31.823 0.226 0.000 0.990 136 V HN 0.771 nan 8.190 nan 0.000 0.430 137 N N 3.024 121.852 118.700 0.214 0.000 2.566 137 N HA 0.208 4.947 4.740 -0.001 0.000 0.299 137 N C 0.868 176.430 175.510 0.087 0.000 1.277 137 N CA -0.669 52.442 53.050 0.102 0.000 0.965 137 N CB 0.465 38.876 38.487 -0.126 0.000 1.142 137 N HN 0.489 nan 8.380 nan 0.000 0.596 138 Y N -0.955 119.078 120.300 -0.446 0.000 2.114 138 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 138 Y C 2.770 178.496 175.900 -0.290 0.000 1.143 138 Y CA 3.268 60.848 58.100 -0.865 0.000 1.135 138 Y CB -0.786 37.105 38.460 -0.948 0.000 0.980 138 Y HN 0.698 nan 8.280 nan 0.000 0.499 139 E N 0.808 120.885 120.200 -0.206 0.000 2.049 139 E HA -0.304 4.045 4.350 -0.001 0.000 0.198 139 E C 1.778 178.271 176.600 -0.179 0.000 1.007 139 E CA 1.965 58.256 56.400 -0.181 0.000 0.809 139 E CB -1.038 28.631 29.700 -0.053 0.000 0.749 139 E HN 0.805 nan 8.360 nan 0.000 0.450 140 E N -1.173 118.978 120.200 -0.082 0.000 2.204 140 E HA -0.060 4.289 4.350 -0.001 0.000 0.195 140 E C 1.922 178.484 176.600 -0.063 0.000 0.990 140 E CA 0.987 57.362 56.400 -0.041 0.000 0.821 140 E CB -0.259 29.460 29.700 0.033 0.000 0.750 140 E HN 0.599 nan 8.360 nan 0.000 0.477 141 F N 1.485 121.298 119.950 -0.229 0.000 2.146 141 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 141 F C 2.285 177.895 175.800 -0.318 0.000 1.096 141 F CA 1.354 59.209 58.000 -0.243 0.000 1.275 141 F CB -0.330 38.553 39.000 -0.194 0.000 1.008 141 F HN -0.078 nan 8.300 nan 0.000 0.480 142 V N -0.783 118.868 119.914 -0.439 0.000 2.407 142 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 142 V C 2.175 178.072 176.094 -0.328 0.000 1.055 142 V CA 1.793 63.834 62.300 -0.431 0.000 1.049 142 V CB -1.086 30.504 31.823 -0.389 0.000 0.662 142 V HN 0.362 nan 8.190 nan 0.000 0.455 143 Q N 0.190 119.836 119.800 -0.256 0.000 2.112 143 Q HA -0.109 4.230 4.340 -0.001 0.000 0.206 143 Q C 2.234 178.113 176.000 -0.201 0.000 0.987 143 Q CA 2.029 57.723 55.803 -0.182 0.000 0.858 143 Q CB -0.562 28.099 28.738 -0.129 0.000 0.905 143 Q HN 0.618 nan 8.270 nan 0.000 0.420 144 M N -1.013 118.424 119.600 -0.273 0.000 2.558 144 M HA 0.054 4.533 4.480 -0.001 0.000 0.255 144 M C 1.245 177.353 176.300 -0.319 0.000 1.113 144 M CA 0.689 55.829 55.300 -0.266 0.000 1.097 144 M CB -0.116 32.324 32.600 -0.267 0.000 1.426 144 M HN 0.157 nan 8.290 nan 0.000 0.488 145 M N -0.841 118.514 119.600 -0.409 0.000 2.567 145 M HA 0.171 4.651 4.480 -0.001 0.000 0.261 145 M C 1.098 177.286 176.300 -0.186 0.000 1.180 145 M CA 0.749 55.843 55.300 -0.343 0.000 1.143 145 M CB -1.125 31.179 32.600 -0.494 0.000 1.319 145 M HN 0.141 nan 8.290 nan 0.000 0.490 146 T N 0.850 115.301 114.554 -0.172 0.000 3.029 146 T HA 0.716 5.066 4.350 -0.001 0.000 0.346 146 T C 0.290 174.936 174.700 -0.089 0.000 1.211 146 T CA -0.418 61.619 62.100 -0.104 0.000 1.009 146 T CB 0.022 68.833 68.868 -0.094 0.000 1.084 146 T HN 0.228 nan 8.240 nan 0.000 0.536 147 A N 0.000 122.777 122.820 -0.072 0.000 2.254 147 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 147 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 147 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486