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 2box_1_A DATA FIRST_RESID 3 DATA SEQUENCE RGcARWcPQD SScVNATAcR cNPGFSSFSE IITTPMETcD DINEcATXXX DATA SEQUENCE XScGKFSDcW NTEGSYDcVc SPGYEPVSGA KTFKNESENT cQDVDEcSSG DATA SEQUENCE QHQcDSSTVc FNTVGSYScR cXXGWKPRHG IPNNQKDTVc E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.292 176.300 -0.013 0.000 0.893 3 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 3 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 4 G N -0.366 108.423 108.800 -0.018 0.000 3.119 4 G HA2 0.497 4.458 3.960 0.002 0.000 0.206 4 G HA3 0.497 4.458 3.960 0.002 0.000 0.206 4 G C -1.364 173.508 174.900 -0.046 0.000 1.313 4 G CA -0.052 45.034 45.100 -0.023 0.000 1.010 4 G HN 0.398 nan 8.290 nan 0.000 0.578 5 c N 0.327 118.890 118.600 -0.062 0.000 2.892 5 c HA 0.693 5.264 4.570 0.002 0.000 0.360 5 c C 0.494 174.486 174.090 -0.164 0.000 1.054 5 c CA -0.350 55.914 56.329 -0.110 0.000 1.326 5 c CB -0.518 41.935 42.510 -0.094 0.000 1.806 5 c HN 1.055 nan 8.230 nan 0.000 0.490 6 A N 5.259 127.911 122.820 -0.280 0.000 2.546 6 A HA 0.339 4.660 4.320 0.002 0.000 0.243 6 A C 1.085 178.344 177.584 -0.542 0.000 1.063 6 A CA 0.220 51.947 52.037 -0.516 0.000 0.757 6 A CB 0.324 18.694 19.000 -1.049 0.000 0.991 6 A HN 0.960 nan 8.150 nan 0.000 0.503 7 R N 2.061 122.333 120.500 -0.381 0.000 2.276 7 R HA 0.010 4.350 4.340 0.002 0.000 0.196 7 R C 0.873 177.084 176.300 -0.149 0.000 0.961 7 R CA 0.987 56.973 56.100 -0.189 0.000 1.024 7 R CB 0.114 30.400 30.300 -0.023 0.000 0.940 7 R HN 0.999 nan 8.270 nan 0.000 0.480 8 W N -0.666 120.629 121.300 -0.008 0.000 3.330 8 W HA 0.289 4.950 4.660 0.001 0.000 0.348 8 W C -0.655 175.856 176.519 -0.013 0.000 1.205 8 W CA -1.280 56.059 57.345 -0.010 0.000 1.841 8 W CB -0.865 28.591 29.460 -0.007 0.000 1.084 8 W HN -0.203 nan 8.180 nan 0.000 0.665 9 c N 5.257 123.678 118.600 -0.300 0.000 2.538 9 c HA 0.049 4.620 4.570 0.002 0.000 0.408 9 c C -0.715 173.381 174.090 0.010 0.000 1.421 9 c CA -0.661 55.556 56.329 -0.188 0.000 1.642 9 c CB -0.411 41.921 42.510 -0.298 0.000 2.553 9 c HN 0.166 nan 8.230 nan 0.000 0.604 10 P HA 0.037 nan 4.420 nan 0.000 0.272 10 P C -0.522 176.759 177.300 -0.033 0.000 1.240 10 P CA -0.196 62.934 63.100 0.049 0.000 0.791 10 P CB 0.328 32.071 31.700 0.071 0.000 0.978 11 Q N 0.824 120.596 119.800 -0.047 0.000 2.304 11 Q HA -0.103 4.238 4.340 0.002 0.000 0.301 11 Q C -0.168 175.703 176.000 -0.215 0.000 1.063 11 Q CA 0.894 56.633 55.803 -0.107 0.000 0.947 11 Q CB -0.283 28.405 28.738 -0.083 0.000 1.201 11 Q HN 0.417 nan 8.270 nan 0.000 0.389 12 D N 1.209 121.426 120.400 -0.305 0.000 3.017 12 D HA -0.147 4.494 4.640 0.002 0.000 0.220 12 D C -0.869 175.212 176.300 -0.365 0.000 1.141 12 D CA 1.389 55.051 54.000 -0.564 0.000 0.848 12 D CB -1.457 38.588 40.800 -1.259 0.000 1.102 12 D HN 0.558 nan 8.370 nan 0.000 0.427 13 S N -1.962 113.622 115.700 -0.193 0.000 2.595 13 S HA 0.793 5.264 4.470 0.002 0.000 0.281 13 S C -0.505 174.031 174.600 -0.106 0.000 1.117 13 S CA -0.476 57.657 58.200 -0.112 0.000 0.873 13 S CB 3.219 66.377 63.200 -0.069 0.000 1.108 13 S HN -0.052 nan 8.310 nan 0.000 0.477 14 S N 0.753 116.399 115.700 -0.090 0.000 2.542 14 S HA 0.599 5.070 4.470 0.002 0.000 0.293 14 S C -0.016 174.508 174.600 -0.126 0.000 1.089 14 S CA -0.659 57.480 58.200 -0.101 0.000 0.961 14 S CB 1.104 64.263 63.200 -0.067 0.000 1.062 14 S HN 1.276 nan 8.310 nan 0.000 0.483 15 c N 2.613 121.115 118.600 -0.163 0.000 2.648 15 c HA 0.443 5.014 4.570 0.002 0.000 0.419 15 c C 1.769 175.788 174.090 -0.119 0.000 1.352 15 c CA -0.317 55.895 56.329 -0.195 0.000 1.816 15 c CB -1.301 41.073 42.510 -0.226 0.000 2.598 15 c HN 0.762 nan 8.230 nan 0.000 0.598 16 V N 1.458 121.312 119.914 -0.101 0.000 3.431 16 V HA 0.272 4.393 4.120 0.002 0.000 0.253 16 V C 0.596 176.662 176.094 -0.047 0.000 1.184 16 V CA 1.126 63.392 62.300 -0.056 0.000 1.104 16 V CB -1.384 30.420 31.823 -0.032 0.000 0.799 16 V HN 1.056 nan 8.190 nan 0.000 0.462 17 N N -0.912 117.752 118.700 -0.061 0.000 3.575 17 N HA 0.538 5.279 4.740 0.002 0.000 0.343 17 N C 0.607 176.085 175.510 -0.055 0.000 1.574 17 N CA -0.004 53.022 53.050 -0.041 0.000 0.832 17 N CB 0.597 39.078 38.487 -0.010 0.000 2.151 17 N HN 0.069 nan 8.380 nan 0.000 0.552 18 A N -1.209 121.603 122.820 -0.014 0.000 2.119 18 A HA 0.110 4.431 4.320 0.002 0.000 0.217 18 A C 1.179 178.802 177.584 0.065 0.000 1.153 18 A CA 2.054 54.094 52.037 0.005 0.000 0.692 18 A CB -1.022 17.995 19.000 0.029 0.000 0.799 18 A HN 0.930 nan 8.150 nan 0.000 0.458 19 T N -5.053 109.560 114.554 0.098 0.000 3.275 19 T HA 0.664 5.015 4.350 0.002 0.000 0.298 19 T C -0.027 174.851 174.700 0.298 0.000 0.988 19 T CA 0.468 62.726 62.100 0.263 0.000 0.936 19 T CB -0.002 68.987 68.868 0.202 0.000 1.159 19 T HN 0.982 nan 8.240 nan 0.000 0.519 20 A N 0.132 123.000 122.820 0.080 0.000 2.606 20 A HA 0.790 5.111 4.320 0.002 0.000 0.293 20 A C -0.777 176.746 177.584 -0.102 0.000 1.082 20 A CA -0.862 51.216 52.037 0.067 0.000 0.685 20 A CB 1.078 20.125 19.000 0.078 0.000 1.284 20 A HN 0.527 nan 8.150 nan 0.000 0.408 21 c N -0.092 118.476 118.600 -0.055 0.000 3.108 21 c HA 0.981 5.552 4.570 0.002 0.000 0.321 21 c C -0.149 173.932 174.090 -0.016 0.000 1.357 21 c CA -0.762 55.508 56.329 -0.097 0.000 1.562 21 c CB 1.950 44.363 42.510 -0.162 0.000 2.003 21 c HN 1.094 nan 8.230 nan 0.000 0.460 22 R N -0.019 120.467 120.500 -0.023 0.000 2.584 22 R HA 0.572 4.913 4.340 0.002 0.000 0.276 22 R C -1.269 175.035 176.300 0.008 0.000 1.046 22 R CA -0.235 55.869 56.100 0.007 0.000 0.906 22 R CB 1.035 31.338 30.300 0.005 0.000 1.215 22 R HN 0.930 nan 8.270 nan 0.000 0.449 23 c N 3.214 121.835 118.600 0.036 0.000 2.657 23 c HA 0.134 4.705 4.570 0.002 0.000 0.420 23 c C 0.504 174.642 174.090 0.080 0.000 1.323 23 c CA -0.374 55.987 56.329 0.054 0.000 1.894 23 c CB -0.520 42.062 42.510 0.120 0.000 2.681 23 c HN 0.726 nan 8.230 nan 0.000 0.613 24 N N 2.791 121.542 118.700 0.084 0.000 2.371 24 N HA 0.227 4.968 4.740 0.002 0.000 0.243 24 N C -2.493 173.174 175.510 0.263 0.000 1.287 24 N CA -1.118 52.018 53.050 0.144 0.000 0.911 24 N CB -0.220 38.338 38.487 0.118 0.000 1.142 24 N HN 0.405 nan 8.380 nan 0.000 0.451 25 P HA 0.091 nan 4.420 nan 0.000 0.264 25 P C 0.699 178.072 177.300 0.121 0.000 1.193 25 P CA 0.754 63.932 63.100 0.131 0.000 0.763 25 P CB 0.298 32.048 31.700 0.084 0.000 0.810 26 G N 1.235 110.042 108.800 0.010 0.000 2.176 26 G HA2 -0.208 3.753 3.960 0.002 0.000 0.232 26 G HA3 -0.208 3.753 3.960 0.002 0.000 0.232 26 G C -0.207 174.417 174.900 -0.460 0.000 0.986 26 G CA -0.555 44.417 45.100 -0.213 0.000 0.643 26 G HN 0.405 nan 8.290 nan 0.000 0.522 27 F N 0.731 120.699 119.950 0.030 0.000 2.577 27 F HA 0.801 5.328 4.527 -0.000 0.000 0.318 27 F C 0.419 176.236 175.800 0.027 0.000 1.065 27 F CA -0.361 57.656 58.000 0.030 0.000 0.929 27 F CB 2.412 41.429 39.000 0.029 0.000 1.237 27 F HN 0.285 nan 8.300 nan 0.000 0.468 28 S N 0.993 116.824 115.700 0.219 0.000 2.549 28 S HA 0.857 5.327 4.470 0.002 0.000 0.280 28 S C -1.088 173.593 174.600 0.135 0.000 1.109 28 S CA -0.430 57.850 58.200 0.133 0.000 0.905 28 S CB 1.611 64.857 63.200 0.078 0.000 1.081 28 S HN 0.843 nan 8.310 nan 0.000 0.477 29 S N 2.706 118.473 115.700 0.111 0.000 2.599 29 S HA 0.582 5.052 4.470 0.002 0.000 0.287 29 S C 0.341 175.025 174.600 0.139 0.000 1.105 29 S CA -0.760 57.520 58.200 0.133 0.000 0.899 29 S CB 0.968 64.241 63.200 0.122 0.000 1.100 29 S HN 0.816 nan 8.310 nan 0.000 0.482 30 F N 2.811 122.785 119.950 0.040 0.000 2.091 30 F HA -0.002 4.526 4.527 0.002 0.000 0.299 30 F C 1.040 176.858 175.800 0.030 0.000 1.103 30 F CA 1.600 59.618 58.000 0.030 0.000 1.228 30 F CB -0.388 38.628 39.000 0.026 0.000 0.984 30 F HN 0.631 nan 8.300 nan 0.000 0.477 31 S N 0.381 116.151 115.700 0.116 0.000 2.578 31 S HA 0.144 4.615 4.470 0.002 0.000 0.283 31 S C 0.880 175.484 174.600 0.007 0.000 1.195 31 S CA -0.165 58.043 58.200 0.013 0.000 1.050 31 S CB 1.486 64.760 63.200 0.124 0.000 1.012 31 S HN 0.475 nan 8.310 nan 0.000 0.511 32 E N 0.810 120.997 120.200 -0.022 0.000 2.274 32 E HA -0.026 4.325 4.350 0.002 0.000 0.194 32 E C -0.091 176.523 176.600 0.024 0.000 0.996 32 E CA 0.819 57.216 56.400 -0.004 0.000 0.840 32 E CB -0.015 29.674 29.700 -0.019 0.000 0.772 32 E HN 0.365 nan 8.360 nan 0.000 0.491 33 I N 1.996 122.589 120.570 0.039 0.000 2.418 33 I HA 0.325 4.496 4.170 0.002 0.000 0.287 33 I C -0.257 175.914 176.117 0.090 0.000 1.008 33 I CA -1.192 60.141 61.300 0.056 0.000 1.104 33 I CB 1.598 39.628 38.000 0.050 0.000 1.264 33 I HN 0.060 nan 8.210 nan 0.000 0.438 34 I N 5.742 126.377 120.570 0.108 0.000 2.441 34 I HA 0.109 4.280 4.170 0.002 0.000 0.287 34 I C 1.289 177.557 176.117 0.251 0.000 1.049 34 I CA 0.295 61.694 61.300 0.164 0.000 1.381 34 I CB 1.289 39.389 38.000 0.167 0.000 1.409 34 I HN 0.702 nan 8.210 nan 0.000 0.523 35 T N -0.522 114.175 114.554 0.237 0.000 3.043 35 T HA 0.180 4.531 4.350 0.002 0.000 0.272 35 T C 0.343 175.063 174.700 0.033 0.000 0.990 35 T CA -0.017 62.232 62.100 0.248 0.000 0.897 35 T CB 0.019 68.961 68.868 0.123 0.000 1.111 35 T HN 0.659 nan 8.240 nan 0.000 0.529 36 T N -1.099 113.449 114.554 -0.010 0.000 2.883 36 T HA 0.578 4.929 4.350 0.002 0.000 0.301 36 T C -2.746 171.907 174.700 -0.077 0.000 1.158 36 T CA -1.558 60.355 62.100 -0.311 0.000 1.007 36 T CB 2.214 70.979 68.868 -0.172 0.000 1.186 36 T HN -0.270 nan 8.240 nan 0.000 0.499 37 P HA 0.146 nan 4.420 nan 0.000 0.241 37 P C 1.090 178.430 177.300 0.066 0.000 1.191 37 P CA 0.297 63.474 63.100 0.128 0.000 0.771 37 P CB -0.141 31.612 31.700 0.088 0.000 0.929 38 M N -0.630 118.972 119.600 0.003 0.000 2.492 38 M HA 0.033 4.513 4.480 0.002 0.000 0.262 38 M C 0.821 177.138 176.300 0.029 0.000 1.090 38 M CA 0.890 56.193 55.300 0.005 0.000 1.110 38 M CB -0.796 31.789 32.600 -0.025 0.000 1.407 38 M HN -0.088 nan 8.290 nan 0.000 0.470 39 E N 0.670 120.903 120.200 0.056 0.000 2.390 39 E HA 0.220 4.571 4.350 0.002 0.000 0.261 39 E C 0.208 176.854 176.600 0.077 0.000 1.076 39 E CA -0.003 56.442 56.400 0.074 0.000 0.905 39 E CB 0.707 30.470 29.700 0.106 0.000 0.984 39 E HN 0.237 nan 8.360 nan 0.000 0.427 40 T N -1.626 112.972 114.554 0.074 0.000 2.908 40 T HA 0.470 4.821 4.350 0.002 0.000 0.290 40 T C -0.512 174.235 174.700 0.079 0.000 1.034 40 T CA -0.877 61.262 62.100 0.065 0.000 1.010 40 T CB 0.921 69.823 68.868 0.058 0.000 1.068 40 T HN 0.426 nan 8.240 nan 0.000 0.481 41 c N 3.285 121.919 118.600 0.057 0.000 2.258 41 c HA 0.497 5.068 4.570 0.002 0.000 0.321 41 c C -0.117 174.079 174.090 0.178 0.000 1.168 41 c CA -0.854 55.528 56.329 0.089 0.000 1.531 41 c CB -1.007 41.492 42.510 -0.018 0.000 2.095 41 c HN 0.834 nan 8.230 nan 0.000 0.449 42 D N 1.644 122.180 120.400 0.226 0.000 2.225 42 D HA 0.149 4.789 4.640 0.002 0.000 0.249 42 D C -0.211 176.284 176.300 0.325 0.000 1.052 42 D CA 0.032 54.182 54.000 0.250 0.000 0.909 42 D CB 1.235 42.121 40.800 0.143 0.000 1.186 42 D HN 0.555 nan 8.370 nan 0.000 0.431 43 D N 0.614 121.173 120.400 0.264 0.000 2.443 43 D HA 0.069 4.710 4.640 0.002 0.000 0.239 43 D C -0.434 175.821 176.300 -0.076 0.000 1.136 43 D CA 0.078 54.041 54.000 -0.062 0.000 0.879 43 D CB 0.523 41.286 40.800 -0.061 0.000 1.195 43 D HN 0.204 nan 8.370 nan 0.000 0.443 44 I N 3.368 123.834 120.570 -0.173 0.000 2.315 44 I HA 0.119 4.290 4.170 0.002 0.000 0.291 44 I C 0.281 176.338 176.117 -0.101 0.000 1.006 44 I CA -0.670 60.571 61.300 -0.099 0.000 1.265 44 I CB 1.064 39.008 38.000 -0.092 0.000 1.387 44 I HN 0.367 nan 8.210 nan 0.000 0.475 45 N N 5.474 124.129 118.700 -0.074 0.000 2.508 45 N HA 0.040 4.780 4.740 0.002 0.000 0.253 45 N C 0.746 176.183 175.510 -0.122 0.000 1.145 45 N CA 0.122 53.124 53.050 -0.080 0.000 0.973 45 N CB 0.570 39.019 38.487 -0.063 0.000 1.305 45 N HN 0.452 nan 8.380 nan 0.000 0.506 46 E N 1.202 121.302 120.200 -0.166 0.000 2.204 46 E HA -0.097 4.254 4.350 0.002 0.000 0.195 46 E C 1.241 177.632 176.600 -0.348 0.000 0.990 46 E CA 1.086 57.300 56.400 -0.310 0.000 0.821 46 E CB -0.029 29.329 29.700 -0.570 0.000 0.750 46 E HN 0.627 nan 8.360 nan 0.000 0.477 47 c N -0.090 118.352 118.600 -0.263 0.000 2.491 47 c HA 0.199 4.770 4.570 0.002 0.000 0.277 47 c C 2.126 176.114 174.090 -0.169 0.000 1.455 47 c CA 0.479 56.675 56.329 -0.222 0.000 1.758 47 c CB -1.031 41.376 42.510 -0.171 0.000 1.745 47 c HN 0.423 nan 8.230 nan 0.000 0.558 48 A N -0.398 122.335 122.820 -0.145 0.000 2.390 48 A HA 0.251 4.572 4.320 0.002 0.000 0.232 48 A C 1.031 178.555 177.584 -0.101 0.000 1.233 48 A CA 0.232 52.203 52.037 -0.109 0.000 0.907 48 A CB -0.160 18.788 19.000 -0.086 0.000 0.967 48 A HN 0.444 nan 8.150 nan 0.000 0.512 55 c N 3.669 122.309 118.600 0.066 0.000 2.495 55 c HA 0.589 5.160 4.570 0.002 0.000 0.275 55 c C 1.834 176.084 174.090 0.266 0.000 1.392 55 c CA 0.723 57.161 56.329 0.182 0.000 1.766 55 c CB -1.556 41.002 42.510 0.079 0.000 1.933 55 c HN 1.457 nan 8.230 nan 0.000 0.519 56 G N 0.885 109.745 108.800 0.101 0.000 2.500 56 G HA2 -0.082 3.879 3.960 0.002 0.000 0.209 56 G HA3 -0.082 3.879 3.960 0.002 0.000 0.209 56 G C -0.649 174.216 174.900 -0.059 0.000 1.283 56 G CA -0.339 44.775 45.100 0.024 0.000 0.960 56 G HN 0.608 nan 8.290 nan 0.000 0.528 57 K N -0.810 119.481 120.400 -0.182 0.000 2.355 57 K HA 0.566 4.887 4.320 0.002 0.000 0.270 57 K C 0.375 176.772 176.600 -0.337 0.000 1.003 57 K CA 0.170 56.178 56.287 -0.463 0.000 0.957 57 K CB 0.173 32.221 32.500 -0.754 0.000 0.939 57 K HN 1.279 nan 8.250 nan 0.000 0.482 58 F N -0.326 119.486 119.950 -0.230 0.000 3.090 58 F HA -0.329 4.199 4.527 0.001 0.000 0.282 58 F C 0.136 175.812 175.800 -0.207 0.000 0.923 58 F CA 0.517 58.225 58.000 -0.487 0.000 0.977 58 F CB -2.041 36.402 39.000 -0.928 0.000 0.954 58 F HN 0.765 nan 8.300 nan 0.000 0.695 59 S N -2.159 113.596 115.700 0.092 0.000 2.740 59 S HA 0.837 5.308 4.470 0.002 0.000 0.300 59 S C -1.012 173.657 174.600 0.114 0.000 1.147 59 S CA -1.025 57.286 58.200 0.184 0.000 0.871 59 S CB 3.590 66.995 63.200 0.341 0.000 1.173 59 S HN 0.089 nan 8.310 nan 0.000 0.510 60 D N -0.191 120.287 120.400 0.130 0.000 2.732 60 D HA 0.395 5.036 4.640 0.002 0.000 0.229 60 D C -1.402 174.919 176.300 0.034 0.000 1.152 60 D CA -0.261 53.775 54.000 0.060 0.000 0.854 60 D CB 2.010 42.901 40.800 0.151 0.000 1.590 60 D HN 0.678 nan 8.370 nan 0.000 0.468 61 c N 2.519 121.050 118.600 -0.116 0.000 2.273 61 c HA 0.567 5.138 4.570 0.002 0.000 0.328 61 c C -1.015 172.972 174.090 -0.171 0.000 1.275 61 c CA -0.602 55.690 56.329 -0.063 0.000 1.704 61 c CB -1.084 41.364 42.510 -0.104 0.000 2.326 61 c HN 0.489 nan 8.230 nan 0.000 0.517 62 W N 5.748 127.056 121.300 0.013 0.000 2.411 62 W HA 0.348 5.010 4.660 0.002 0.000 0.317 62 W C 0.093 176.640 176.519 0.046 0.000 1.030 62 W CA -0.327 57.026 57.345 0.014 0.000 1.239 62 W CB 0.642 30.100 29.460 -0.003 0.000 1.304 62 W HN 0.676 nan 8.180 nan 0.000 0.437 63 N N 2.281 121.091 118.700 0.182 0.000 2.520 63 N HA 0.396 5.137 4.740 0.002 0.000 0.273 63 N C -0.083 175.512 175.510 0.142 0.000 1.155 63 N CA 0.354 53.486 53.050 0.135 0.000 0.967 63 N CB 0.876 39.387 38.487 0.039 0.000 1.092 63 N HN 0.414 nan 8.380 nan 0.000 0.457 64 T N -0.128 114.488 114.554 0.104 0.000 2.864 64 T HA 0.380 4.731 4.350 0.002 0.000 0.289 64 T C -0.588 174.123 174.700 0.018 0.000 1.082 64 T CA -0.937 61.203 62.100 0.068 0.000 1.009 64 T CB 0.933 69.831 68.868 0.051 0.000 1.234 64 T HN 0.277 nan 8.240 nan 0.000 0.526 65 E N 0.626 120.846 120.200 0.034 0.000 2.159 65 E HA 0.395 4.746 4.350 0.002 0.000 0.272 65 E C 1.285 177.872 176.600 -0.022 0.000 1.138 65 E CA 1.174 57.598 56.400 0.039 0.000 0.915 65 E CB 0.366 30.162 29.700 0.160 0.000 1.028 65 E HN 1.154 nan 8.360 nan 0.000 0.423 66 G N 2.341 110.912 108.800 -0.383 0.000 2.195 66 G HA2 -0.264 3.697 3.960 0.002 0.000 0.246 66 G HA3 -0.264 3.697 3.960 0.002 0.000 0.246 66 G C 0.632 175.422 174.900 -0.183 0.000 0.984 66 G CA 0.461 45.297 45.100 -0.439 0.000 0.633 66 G HN 0.608 nan 8.290 nan 0.000 0.525 67 S N -1.766 113.877 115.700 -0.095 0.000 3.211 67 S HA 0.825 5.296 4.470 0.002 0.000 0.320 67 S C -1.374 173.298 174.600 0.119 0.000 1.225 67 S CA 0.561 58.756 58.200 -0.009 0.000 1.044 67 S CB 0.973 64.125 63.200 -0.079 0.000 1.410 67 S HN 1.888 nan 8.310 nan 0.000 0.640 68 Y N -0.172 120.103 120.300 -0.041 0.000 2.765 68 Y HA 0.703 5.254 4.550 0.002 0.000 0.350 68 Y C -2.312 173.574 175.900 -0.022 0.000 1.196 68 Y CA -0.985 57.103 58.100 -0.020 0.000 1.119 68 Y CB 0.515 38.952 38.460 -0.037 0.000 1.368 68 Y HN 0.479 nan 8.280 nan 0.000 0.463 69 D N 1.142 121.560 120.400 0.030 0.000 2.819 69 D HA 0.467 5.108 4.640 0.002 0.000 0.232 69 D C -1.349 174.953 176.300 0.003 0.000 1.160 69 D CA -0.174 53.757 54.000 -0.114 0.000 0.858 69 D CB 2.575 43.324 40.800 -0.085 0.000 1.610 69 D HN 0.774 nan 8.370 nan 0.000 0.481 70 c N 1.549 119.980 118.600 -0.283 0.000 2.330 70 c HA 0.682 5.253 4.570 0.002 0.000 0.344 70 c C 0.386 174.080 174.090 -0.660 0.000 1.273 70 c CA -0.592 55.406 56.329 -0.551 0.000 1.879 70 c CB 0.275 42.060 42.510 -1.208 0.000 2.376 70 c HN 0.410 nan 8.230 nan 0.000 0.534 71 V N 0.695 120.486 119.914 -0.204 0.000 2.962 71 V HA 0.631 4.752 4.120 0.002 0.000 0.313 71 V C -0.149 176.088 176.094 0.238 0.000 1.099 71 V CA -0.810 61.514 62.300 0.041 0.000 0.971 71 V CB 0.750 32.618 31.823 0.074 0.000 1.028 71 V HN 0.903 nan 8.190 nan 0.000 0.430 72 c N 2.598 121.401 118.600 0.339 0.000 2.662 72 c HA 0.457 5.028 4.570 0.002 0.000 0.420 72 c C 1.375 175.634 174.090 0.283 0.000 1.314 72 c CA 0.186 56.715 56.329 0.332 0.000 1.963 72 c CB -0.163 42.533 42.510 0.311 0.000 2.686 72 c HN 1.029 nan 8.230 nan 0.000 0.609 73 S N 3.972 119.840 115.700 0.280 0.000 2.589 73 S HA 0.187 4.658 4.470 0.002 0.000 0.265 73 S C -2.311 172.501 174.600 0.354 0.000 1.342 73 S CA -0.380 57.999 58.200 0.299 0.000 1.005 73 S CB 0.037 63.389 63.200 0.253 0.000 0.909 73 S HN 0.582 nan 8.310 nan 0.000 0.555 74 P HA 0.226 nan 4.420 nan 0.000 0.267 74 P C 0.822 178.221 177.300 0.164 0.000 1.205 74 P CA 0.862 64.075 63.100 0.188 0.000 0.765 74 P CB 0.196 31.984 31.700 0.146 0.000 0.828 75 G N 1.384 110.201 108.800 0.028 0.000 2.218 75 G HA2 -0.195 3.766 3.960 0.002 0.000 0.216 75 G HA3 -0.195 3.766 3.960 0.002 0.000 0.216 75 G C -0.469 174.125 174.900 -0.510 0.000 0.994 75 G CA -0.436 44.524 45.100 -0.233 0.000 0.637 75 G HN 0.447 nan 8.290 nan 0.000 0.505 76 Y N 1.158 121.452 120.300 -0.011 0.000 2.524 76 Y HA 0.671 5.221 4.550 0.001 0.000 0.344 76 Y C 0.240 176.158 175.900 0.029 0.000 1.012 76 Y CA -0.686 57.399 58.100 -0.025 0.000 1.068 76 Y CB 1.661 40.114 38.460 -0.012 0.000 1.249 76 Y HN 0.395 nan 8.280 nan 0.000 0.468 77 E N 1.524 121.826 120.200 0.169 0.000 2.383 77 E HA 0.490 4.841 4.350 0.002 0.000 0.275 77 E C -3.297 173.369 176.600 0.109 0.000 0.918 77 E CA -2.676 53.795 56.400 0.119 0.000 0.764 77 E CB 2.929 32.663 29.700 0.055 0.000 1.252 77 E HN 0.162 nan 8.360 nan 0.000 0.449 78 P HA 0.017 nan 4.420 nan 0.000 0.276 78 P C 0.872 178.187 177.300 0.025 0.000 1.243 78 P CA -0.346 62.784 63.100 0.050 0.000 0.768 78 P CB 1.600 33.331 31.700 0.052 0.000 0.856 79 V N 3.437 123.358 119.914 0.012 0.000 2.407 79 V HA -0.236 3.885 4.120 0.002 0.000 0.248 79 V C 2.592 178.683 176.094 -0.005 0.000 1.055 79 V CA 2.941 65.244 62.300 0.004 0.000 1.049 79 V CB -1.103 30.721 31.823 0.002 0.000 0.662 79 V HN 0.707 nan 8.190 nan 0.000 0.455 80 S N -0.465 115.225 115.700 -0.017 0.000 2.481 80 S HA 0.097 4.567 4.470 0.002 0.000 0.231 80 S C 1.753 176.352 174.600 -0.003 0.000 0.996 80 S CA 1.370 59.560 58.200 -0.017 0.000 0.942 80 S CB 0.351 63.531 63.200 -0.035 0.000 0.768 80 S HN 1.193 nan 8.310 nan 0.000 0.520 81 G N 0.778 109.583 108.800 0.007 0.000 2.241 81 G HA2 -0.137 3.824 3.960 0.002 0.000 0.244 81 G HA3 -0.137 3.824 3.960 0.002 0.000 0.244 81 G C 0.292 175.211 174.900 0.030 0.000 0.998 81 G CA -0.053 45.057 45.100 0.017 0.000 0.621 81 G HN 1.477 nan 8.290 nan 0.000 0.519 82 A N 1.126 123.967 122.820 0.036 0.000 2.476 82 A HA 0.561 4.882 4.320 0.002 0.000 0.275 82 A C 1.463 179.114 177.584 0.110 0.000 1.133 82 A CA 1.282 53.358 52.037 0.064 0.000 0.797 82 A CB 0.083 19.126 19.000 0.071 0.000 1.081 82 A HN 1.106 nan 8.150 nan 0.000 0.510 83 K N 1.811 122.262 120.400 0.084 0.000 2.147 83 K HA -0.035 4.286 4.320 0.002 0.000 0.205 83 K C 0.302 176.975 176.600 0.122 0.000 1.049 83 K CA 1.625 57.965 56.287 0.087 0.000 0.936 83 K CB -0.151 32.369 32.500 0.033 0.000 0.722 83 K HN 0.446 nan 8.250 nan 0.000 0.446 84 T N 0.478 115.104 114.554 0.120 0.000 2.907 84 T HA 0.591 4.942 4.350 0.002 0.000 0.292 84 T C -1.172 173.646 174.700 0.197 0.000 1.043 84 T CA -0.820 61.325 62.100 0.075 0.000 1.003 84 T CB 1.179 70.030 68.868 -0.028 0.000 1.084 84 T HN 0.301 nan 8.240 nan 0.000 0.483 85 F N -0.281 119.670 119.950 0.002 0.000 2.745 85 F HA 0.691 5.220 4.527 0.003 0.000 0.316 85 F C 0.258 176.052 175.800 -0.009 0.000 1.155 85 F CA -1.113 56.885 58.000 -0.003 0.000 0.937 85 F CB 1.232 40.245 39.000 0.022 0.000 1.361 85 F HN 0.228 nan 8.300 nan 0.000 0.472 86 K N 0.104 120.603 120.400 0.166 0.000 2.399 86 K HA 0.211 4.532 4.320 0.002 0.000 0.196 86 K C -0.542 176.215 176.600 0.261 0.000 1.117 86 K CA 0.448 56.782 56.287 0.078 0.000 0.965 86 K CB 0.227 32.729 32.500 0.004 0.000 0.983 86 K HN 0.840 nan 8.250 nan 0.000 0.531 87 N N -0.671 118.228 118.700 0.332 0.000 2.732 87 N HA 0.046 4.787 4.740 0.002 0.000 0.259 87 N C 0.368 176.052 175.510 0.290 0.000 1.402 87 N CA -0.356 52.854 53.050 0.268 0.000 0.829 87 N CB 1.818 40.401 38.487 0.161 0.000 1.495 87 N HN -0.211 nan 8.380 nan 0.000 0.511 88 E N 0.513 120.820 120.200 0.178 0.000 2.130 88 E HA -0.262 4.088 4.350 0.002 0.000 0.196 88 E C 1.659 178.275 176.600 0.026 0.000 0.998 88 E CA 2.423 58.884 56.400 0.102 0.000 0.806 88 E CB -0.062 29.665 29.700 0.046 0.000 0.738 88 E HN 0.642 nan 8.360 nan 0.000 0.459 89 S N -0.146 115.575 115.700 0.035 0.000 2.419 89 S HA -0.185 4.286 4.470 0.002 0.000 0.233 89 S C 1.424 176.005 174.600 -0.032 0.000 1.016 89 S CA 1.439 59.640 58.200 0.001 0.000 0.974 89 S CB -0.224 62.986 63.200 0.017 0.000 0.786 89 S HN 0.381 nan 8.310 nan 0.000 0.492 90 E N 1.003 121.187 120.200 -0.027 0.000 2.474 90 E HA 0.196 4.547 4.350 0.002 0.000 0.195 90 E C -0.056 176.289 176.600 -0.426 0.000 1.039 90 E CA -0.363 55.974 56.400 -0.104 0.000 0.881 90 E CB 0.042 29.769 29.700 0.044 0.000 0.970 90 E HN 0.433 nan 8.360 nan 0.000 0.486 91 N N 1.762 120.162 118.700 -0.501 0.000 2.442 91 N HA -0.018 4.723 4.740 0.002 0.000 0.265 91 N C -0.109 175.160 175.510 -0.403 0.000 1.138 91 N CA 0.551 53.125 53.050 -0.793 0.000 0.956 91 N CB 0.967 39.213 38.487 -0.401 0.000 1.067 91 N HN -0.009 nan 8.380 nan 0.000 0.474 92 T N 0.030 114.356 114.554 -0.381 0.000 3.380 92 T HA 0.228 4.579 4.350 0.002 0.000 0.289 92 T C 0.135 174.808 174.700 -0.045 0.000 1.012 92 T CA -0.553 61.457 62.100 -0.151 0.000 0.944 92 T CB -1.266 67.533 68.868 -0.115 0.000 1.172 92 T HN 0.333 nan 8.240 nan 0.000 0.502 93 c N 3.436 122.034 118.600 -0.005 0.000 2.576 93 c HA 0.583 5.154 4.570 0.002 0.000 0.401 93 c C 0.297 174.546 174.090 0.265 0.000 1.314 93 c CA -0.613 55.811 56.329 0.158 0.000 1.855 93 c CB -0.673 41.975 42.510 0.230 0.000 2.537 93 c HN 0.590 nan 8.230 nan 0.000 0.578 94 Q N 1.334 121.268 119.800 0.223 0.000 2.423 94 Q HA 0.338 4.679 4.340 0.002 0.000 0.278 94 Q C -0.805 175.275 176.000 0.133 0.000 1.097 94 Q CA -0.649 55.267 55.803 0.189 0.000 0.809 94 Q CB 1.887 30.684 28.738 0.098 0.000 1.391 94 Q HN 0.819 nan 8.270 nan 0.000 0.428 95 D N 0.007 120.395 120.400 -0.021 0.000 2.443 95 D HA 0.113 4.754 4.640 0.002 0.000 0.239 95 D C -0.730 175.441 176.300 -0.216 0.000 1.136 95 D CA 0.048 53.855 54.000 -0.322 0.000 0.879 95 D CB 0.830 41.408 40.800 -0.370 0.000 1.195 95 D HN 0.099 nan 8.370 nan 0.000 0.443 96 V N 4.208 123.957 119.914 -0.275 0.000 2.385 96 V HA 0.087 4.208 4.120 0.002 0.000 0.269 96 V C 0.188 176.187 176.094 -0.158 0.000 1.043 96 V CA -0.543 61.660 62.300 -0.162 0.000 0.906 96 V CB 1.213 32.956 31.823 -0.132 0.000 0.995 96 V HN 0.598 nan 8.190 nan 0.000 0.467 97 D N 4.216 124.542 120.400 -0.124 0.000 2.435 97 D HA 0.091 4.732 4.640 0.002 0.000 0.230 97 D C 1.086 177.315 176.300 -0.118 0.000 1.215 97 D CA -0.051 53.877 54.000 -0.120 0.000 0.947 97 D CB 0.981 41.722 40.800 -0.098 0.000 1.048 97 D HN 0.597 nan 8.370 nan 0.000 0.512 98 E N 1.111 121.225 120.200 -0.143 0.000 2.204 98 E HA -0.125 4.226 4.350 0.002 0.000 0.195 98 E C 1.856 178.368 176.600 -0.146 0.000 0.990 98 E CA 0.938 57.211 56.400 -0.212 0.000 0.821 98 E CB 0.066 29.521 29.700 -0.408 0.000 0.750 98 E HN 0.555 nan 8.360 nan 0.000 0.477 99 c N -0.529 118.012 118.600 -0.098 0.000 2.476 99 c HA 0.001 4.572 4.570 0.002 0.000 0.278 99 c C 2.773 176.873 174.090 0.018 0.000 1.274 99 c CA 0.537 56.872 56.329 0.011 0.000 1.713 99 c CB -0.691 41.774 42.510 -0.075 0.000 2.039 99 c HN 0.354 nan 8.230 nan 0.000 0.484 100 S N 1.265 116.942 115.700 -0.038 0.000 2.368 100 S HA -0.143 4.328 4.470 0.002 0.000 0.224 100 S C 2.116 176.686 174.600 -0.050 0.000 1.029 100 S CA 1.683 59.860 58.200 -0.038 0.000 0.988 100 S CB -0.382 62.791 63.200 -0.046 0.000 0.838 100 S HN 0.799 nan 8.310 nan 0.000 0.462 101 S N 0.615 116.271 115.700 -0.073 0.000 2.522 101 S HA 0.186 4.657 4.470 0.002 0.000 0.227 101 S C 1.495 176.018 174.600 -0.128 0.000 0.986 101 S CA 1.033 59.179 58.200 -0.090 0.000 0.929 101 S CB -0.432 62.712 63.200 -0.094 0.000 0.769 101 S HN 0.796 nan 8.310 nan 0.000 0.529 102 G N 0.867 109.570 108.800 -0.161 0.000 2.179 102 G HA2 -0.305 3.656 3.960 0.002 0.000 0.257 102 G HA3 -0.305 3.656 3.960 0.002 0.000 0.257 102 G C 0.491 175.128 174.900 -0.438 0.000 1.010 102 G CA 0.628 45.536 45.100 -0.320 0.000 0.736 102 G HN 0.600 nan 8.290 nan 0.000 0.513 103 Q N -0.714 118.880 119.800 -0.344 0.000 2.398 103 Q HA 0.094 4.435 4.340 0.002 0.000 0.204 103 Q C 1.347 177.148 176.000 -0.331 0.000 0.932 103 Q CA 0.640 56.279 55.803 -0.274 0.000 0.916 103 Q CB 0.090 28.728 28.738 -0.166 0.000 1.024 103 Q HN 1.005 nan 8.270 nan 0.000 0.504 104 H N -1.013 117.832 119.070 -0.374 0.000 2.822 104 H HA 0.075 4.632 4.556 0.001 0.000 0.373 104 H C -0.195 175.031 175.328 -0.170 0.000 1.223 104 H CA 0.133 55.843 56.048 -0.565 0.000 1.436 104 H CB 0.433 29.643 29.762 -0.919 0.000 1.439 104 H HN -0.135 nan 8.280 nan 0.000 0.618 105 Q N 0.943 120.891 119.800 0.247 0.000 2.211 105 Q HA 0.289 4.630 4.340 0.002 0.000 0.301 105 Q C -0.675 175.486 176.000 0.267 0.000 0.884 105 Q CA -0.409 55.519 55.803 0.208 0.000 1.115 105 Q CB 0.354 29.182 28.738 0.150 0.000 1.217 105 Q HN 0.557 nan 8.270 nan 0.000 0.451 106 c N 1.164 119.998 118.600 0.390 0.000 2.703 106 c HA 0.064 4.635 4.570 0.002 0.000 0.411 106 c C 0.918 175.068 174.090 0.099 0.000 1.290 106 c CA -0.522 55.903 56.329 0.159 0.000 2.054 106 c CB -0.029 42.438 42.510 -0.072 0.000 2.732 106 c HN 0.519 nan 8.230 nan 0.000 0.650 107 D N 0.412 120.835 120.400 0.038 0.000 2.341 107 D HA 0.150 4.791 4.640 0.002 0.000 0.245 107 D C 1.197 177.477 176.300 -0.034 0.000 1.106 107 D CA 0.129 54.137 54.000 0.014 0.000 0.905 107 D CB 0.922 41.727 40.800 0.009 0.000 1.202 107 D HN 0.663 nan 8.370 nan 0.000 0.426 108 S N 0.912 116.595 115.700 -0.028 0.000 2.528 108 S HA -0.185 4.286 4.470 0.002 0.000 0.244 108 S C 1.542 176.026 174.600 -0.194 0.000 0.982 108 S CA 0.911 59.070 58.200 -0.068 0.000 0.953 108 S CB -0.506 62.681 63.200 -0.021 0.000 0.754 108 S HN 0.434 nan 8.310 nan 0.000 0.529 109 S N 0.580 116.145 115.700 -0.224 0.000 2.548 109 S HA 0.181 4.651 4.470 0.002 0.000 0.215 109 S C 0.785 175.049 174.600 -0.561 0.000 0.976 109 S CA 0.093 57.990 58.200 -0.506 0.000 0.908 109 S CB -0.410 62.694 63.200 -0.160 0.000 0.781 109 S HN 0.750 nan 8.310 nan 0.000 0.519 110 T N -1.689 112.672 114.554 -0.322 0.000 2.864 110 T HA 0.723 5.074 4.350 0.002 0.000 0.289 110 T C -0.901 173.672 174.700 -0.213 0.000 1.082 110 T CA -0.779 61.169 62.100 -0.254 0.000 1.009 110 T CB 1.536 70.322 68.868 -0.137 0.000 1.234 110 T HN 0.153 nan 8.240 nan 0.000 0.526 111 V N 0.499 120.311 119.914 -0.169 0.000 2.495 111 V HA 0.512 4.633 4.120 0.002 0.000 0.298 111 V C 0.215 176.240 176.094 -0.114 0.000 1.031 111 V CA -1.015 61.201 62.300 -0.141 0.000 0.871 111 V CB 0.799 32.559 31.823 -0.105 0.000 0.988 111 V HN 1.345 nan 8.190 nan 0.000 0.432 112 c N 7.460 125.933 118.600 -0.211 0.000 2.648 112 c HA 0.424 4.995 4.570 0.002 0.000 0.419 112 c C -0.319 173.791 174.090 0.033 0.000 1.352 112 c CA -0.218 55.981 56.329 -0.217 0.000 1.816 112 c CB -0.954 41.173 42.510 -0.638 0.000 2.598 112 c HN 0.778 nan 8.230 nan 0.000 0.598 113 F N 6.603 126.527 119.950 -0.043 0.000 2.499 113 F HA 0.391 4.919 4.527 0.001 0.000 0.333 113 F C -0.095 175.727 175.800 0.037 0.000 1.138 113 F CA -0.708 57.283 58.000 -0.014 0.000 0.945 113 F CB 0.501 39.493 39.000 -0.014 0.000 1.181 113 F HN 0.740 nan 8.300 nan 0.000 0.435 114 N N 3.130 121.540 118.700 -0.483 0.000 2.513 114 N HA 0.362 5.103 4.740 0.002 0.000 0.268 114 N C -0.533 174.661 175.510 -0.528 0.000 1.180 114 N CA 0.410 53.235 53.050 -0.375 0.000 0.948 114 N CB 0.836 39.149 38.487 -0.289 0.000 1.083 114 N HN 0.729 nan 8.380 nan 0.000 0.455 115 T N -1.060 113.344 114.554 -0.251 0.000 2.901 115 T HA 0.426 4.777 4.350 0.002 0.000 0.293 115 T C -0.601 174.004 174.700 -0.158 0.000 1.084 115 T CA -0.911 61.074 62.100 -0.192 0.000 1.008 115 T CB 0.631 69.448 68.868 -0.084 0.000 1.170 115 T HN 0.088 nan 8.240 nan 0.000 0.509 116 V N 2.342 122.186 119.914 -0.117 0.000 2.415 116 V HA 0.495 4.616 4.120 0.002 0.000 0.267 116 V C 1.640 177.643 176.094 -0.150 0.000 1.042 116 V CA 1.480 63.699 62.300 -0.136 0.000 1.000 116 V CB -0.226 31.584 31.823 -0.022 0.000 1.015 116 V HN 1.501 nan 8.190 nan 0.000 0.478 117 G N 3.864 112.408 108.800 -0.427 0.000 2.213 117 G HA2 -0.220 3.741 3.960 0.002 0.000 0.236 117 G HA3 -0.220 3.741 3.960 0.002 0.000 0.236 117 G C 0.293 175.051 174.900 -0.236 0.000 0.991 117 G CA 0.424 45.250 45.100 -0.457 0.000 0.629 117 G HN 1.028 nan 8.290 nan 0.000 0.517 118 S N -1.737 113.867 115.700 -0.159 0.000 3.003 118 S HA 0.818 5.289 4.470 0.002 0.000 0.313 118 S C -1.320 173.298 174.600 0.030 0.000 1.230 118 S CA 0.565 58.722 58.200 -0.072 0.000 0.977 118 S CB 0.940 64.075 63.200 -0.110 0.000 1.340 118 S HN 1.897 nan 8.310 nan 0.000 0.608 119 Y N -0.388 119.867 120.300 -0.076 0.000 2.741 119 Y HA 0.754 5.305 4.550 0.002 0.000 0.339 119 Y C -0.844 175.049 175.900 -0.011 0.000 1.226 119 Y CA -0.289 57.770 58.100 -0.069 0.000 1.072 119 Y CB 0.501 38.919 38.460 -0.070 0.000 1.331 119 Y HN 0.891 nan 8.280 nan 0.000 0.453 120 S N -0.013 115.782 115.700 0.158 0.000 2.705 120 S HA 0.873 5.344 4.470 0.002 0.000 0.280 120 S C -1.723 172.992 174.600 0.190 0.000 1.174 120 S CA -0.641 57.598 58.200 0.065 0.000 0.823 120 S CB 1.437 64.674 63.200 0.062 0.000 1.162 120 S HN 1.208 nan 8.310 nan 0.000 0.487 121 c N 1.044 119.696 118.600 0.086 0.000 2.396 121 c HA 0.803 5.374 4.570 0.002 0.000 0.321 121 c C -0.121 173.968 174.090 -0.002 0.000 1.233 121 c CA -0.840 55.513 56.329 0.040 0.000 1.440 121 c CB 0.564 43.090 42.510 0.026 0.000 2.110 121 c HN 0.909 nan 8.230 nan 0.000 0.473 122 R N 1.228 121.707 120.500 -0.035 0.000 2.711 122 R HA 0.649 4.990 4.340 0.002 0.000 0.284 122 R C -0.374 175.868 176.300 -0.096 0.000 0.968 122 R CA -0.516 55.545 56.100 -0.065 0.000 0.924 122 R CB 0.941 31.181 30.300 -0.101 0.000 1.162 122 R HN 0.748 nan 8.270 nan 0.000 0.465 127 W N 1.192 122.481 121.300 -0.019 0.000 2.089 127 W HA 0.872 5.533 4.660 0.002 0.000 0.362 127 W C 0.194 176.700 176.519 -0.021 0.000 1.362 127 W CA -0.454 56.879 57.345 -0.020 0.000 1.460 127 W CB 0.528 29.977 29.460 -0.018 0.000 1.204 127 W HN 0.080 nan 8.180 nan 0.000 0.657 128 K N 0.663 121.196 120.400 0.222 0.000 2.385 128 K HA 0.514 4.835 4.320 0.002 0.000 0.248 128 K C -2.631 174.034 176.600 0.108 0.000 0.955 128 K CA -2.671 53.685 56.287 0.116 0.000 0.816 128 K CB 1.254 33.787 32.500 0.055 0.000 1.250 128 K HN -0.135 nan 8.250 nan 0.000 0.434 129 P HA 0.178 nan 4.420 nan 0.000 0.268 129 P C -0.530 176.793 177.300 0.038 0.000 1.205 129 P CA -0.175 62.959 63.100 0.057 0.000 0.771 129 P CB 0.561 32.287 31.700 0.043 0.000 0.858 130 R N 1.676 122.192 120.500 0.026 0.000 2.679 130 R HA 0.110 4.451 4.340 0.002 0.000 0.269 130 R C 0.855 177.175 176.300 0.033 0.000 1.076 130 R CA -0.326 55.748 56.100 -0.043 0.000 1.160 130 R CB 0.151 30.419 30.300 -0.054 0.000 1.054 130 R HN 0.718 nan 8.270 nan 0.000 0.507 131 H N -0.419 118.666 119.070 0.025 0.000 3.001 131 H HA 0.085 4.642 4.556 0.002 0.000 0.334 131 H C 0.859 176.198 175.328 0.017 0.000 1.034 131 H CA 0.039 56.098 56.048 0.018 0.000 1.420 131 H CB 0.471 30.241 29.762 0.014 0.000 1.405 131 H HN 0.883 nan 8.280 nan 0.000 0.593 132 G N 3.016 111.912 108.800 0.159 0.000 2.199 132 G HA2 -0.260 3.701 3.960 0.002 0.000 0.254 132 G HA3 -0.260 3.701 3.960 0.002 0.000 0.254 132 G C 0.104 175.044 174.900 0.068 0.000 0.982 132 G CA 0.262 45.408 45.100 0.078 0.000 0.632 132 G HN 0.672 nan 8.290 nan 0.000 0.529 133 I N 1.859 122.476 120.570 0.079 0.000 2.436 133 I HA 0.377 4.548 4.170 0.002 0.000 0.289 133 I C -2.224 173.918 176.117 0.042 0.000 1.010 133 I CA -2.340 58.992 61.300 0.053 0.000 1.098 133 I CB 2.176 40.210 38.000 0.056 0.000 1.266 133 I HN -0.130 nan 8.210 nan 0.000 0.434 134 P HA 0.184 nan 4.420 nan 0.000 0.276 134 P C -0.837 176.472 177.300 0.015 0.000 1.261 134 P CA -0.520 62.592 63.100 0.020 0.000 0.800 134 P CB 0.579 32.286 31.700 0.012 0.000 1.066 135 N N 1.491 120.196 118.700 0.009 0.000 2.515 135 N HA 0.141 4.882 4.740 0.002 0.000 0.279 135 N C 0.244 175.749 175.510 -0.008 0.000 1.164 135 N CA 0.080 53.130 53.050 -0.000 0.000 0.982 135 N CB -0.347 38.137 38.487 -0.005 0.000 1.170 135 N HN 0.424 nan 8.380 nan 0.000 0.474 136 N N 0.382 119.074 118.700 -0.013 0.000 2.862 136 N HA -0.160 4.581 4.740 0.002 0.000 0.248 136 N C -1.470 174.037 175.510 -0.004 0.000 1.116 136 N CA 0.667 53.714 53.050 -0.006 0.000 0.727 136 N CB -0.779 37.700 38.487 -0.013 0.000 1.083 136 N HN 0.594 nan 8.380 nan 0.000 0.555 137 Q N -0.364 119.429 119.800 -0.012 0.000 2.496 137 Q HA 0.357 4.697 4.340 0.002 0.000 0.286 137 Q C 0.864 176.837 176.000 -0.045 0.000 1.103 137 Q CA -0.702 55.081 55.803 -0.034 0.000 0.813 137 Q CB 0.677 29.403 28.738 -0.021 0.000 1.444 137 Q HN 0.148 nan 8.270 nan 0.000 0.443 138 K N 0.620 120.962 120.400 -0.096 0.000 2.217 138 K HA -0.104 4.217 4.320 0.002 0.000 0.202 138 K C 0.691 177.297 176.600 0.011 0.000 1.051 138 K CA 1.446 57.678 56.287 -0.092 0.000 0.952 138 K CB 0.302 32.682 32.500 -0.199 0.000 0.736 138 K HN 0.560 nan 8.250 nan 0.000 0.453 139 D N -0.119 120.283 120.400 0.003 0.000 2.368 139 D HA -0.019 4.622 4.640 0.002 0.000 0.218 139 D C -0.079 176.236 176.300 0.025 0.000 1.112 139 D CA -0.052 53.962 54.000 0.023 0.000 0.834 139 D CB -0.134 40.677 40.800 0.020 0.000 0.953 139 D HN -0.254 nan 8.370 nan 0.000 0.505 140 T N 0.738 115.303 114.554 0.017 0.000 2.908 140 T HA 0.231 4.582 4.350 0.002 0.000 0.301 140 T C -0.044 174.667 174.700 0.019 0.000 1.019 140 T CA 0.117 62.227 62.100 0.017 0.000 1.152 140 T CB 1.316 70.188 68.868 0.006 0.000 0.966 140 T HN -0.054 nan 8.240 nan 0.000 0.540 141 V N 3.996 123.928 119.914 0.031 0.000 2.623 141 V HA 0.396 4.517 4.120 0.002 0.000 0.304 141 V C 0.064 176.197 176.094 0.065 0.000 1.054 141 V CA -0.946 61.378 62.300 0.040 0.000 0.882 141 V CB 1.570 33.422 31.823 0.050 0.000 1.002 141 V HN 1.084 nan 8.190 nan 0.000 0.424 142 c N 3.320 121.980 118.600 0.100 0.000 2.564 142 c HA 0.980 5.551 4.570 0.002 0.000 0.381 142 c C 0.052 174.367 174.090 0.375 0.000 1.297 142 c CA -0.566 55.881 56.329 0.197 0.000 1.846 142 c CB 1.719 44.355 42.510 0.208 0.000 2.198 142 c HN 1.049 nan 8.230 nan 0.000 0.507 143 E N 0.000 120.426 120.200 0.376 0.000 2.725 143 E HA 0.000 4.351 4.350 0.002 0.000 0.291 143 E CA 0.000 56.505 56.400 0.174 0.000 0.976 143 E CB 0.000 29.708 29.700 0.014 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440