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 1h0d_1_C DATA FIRST_RESID 2 DATA SEQUENCE DNSRYTHFLT QHYDAKPQGR DDRYcESIMR RRGLTSPcKD INTFIHGNKR DATA SEQUENCE SIKAIcENKN GNPHRENLRI SKSSFQVTTc KLHGGSPWPP cQYRATAGFR DATA SEQUENCE NVVVAcENGL PVHLDQSIFR RP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.360 176.300 0.099 0.000 2.045 2 D CA 0.000 54.129 54.000 0.215 0.000 0.868 2 D CB 0.000 40.944 40.800 0.239 0.000 0.688 3 N N 0.412 119.084 118.700 -0.046 0.000 2.376 3 N HA 0.130 4.873 4.740 0.005 0.000 0.279 3 N C 0.409 175.768 175.510 -0.251 0.000 1.337 3 N CA 0.162 53.133 53.050 -0.131 0.000 0.926 3 N CB 0.509 38.927 38.487 -0.114 0.000 1.081 3 N HN 0.326 nan 8.380 nan 0.000 0.472 4 S N -0.608 114.970 115.700 -0.203 0.000 2.634 4 S HA 0.195 4.668 4.470 0.005 0.000 0.261 4 S C 1.099 175.594 174.600 -0.176 0.000 1.271 4 S CA -0.466 57.663 58.200 -0.119 0.000 0.985 4 S CB 1.081 64.283 63.200 0.003 0.000 0.968 4 S HN 0.477 nan 8.310 nan 0.000 0.568 5 R N -0.826 119.691 120.500 0.028 0.000 2.115 5 R HA -0.075 4.268 4.340 0.005 0.000 0.230 5 R C 2.038 178.448 176.300 0.184 0.000 1.111 5 R CA 1.442 57.630 56.100 0.146 0.000 0.976 5 R CB -0.611 29.787 30.300 0.162 0.000 0.870 5 R HN 0.801 nan 8.270 nan 0.000 0.445 6 Y N 1.885 122.198 120.300 0.021 0.000 2.200 6 Y HA -0.228 4.324 4.550 0.004 0.000 0.290 6 Y C 2.531 178.491 175.900 0.100 0.000 1.137 6 Y CA 1.880 60.003 58.100 0.040 0.000 1.163 6 Y CB -0.562 37.880 38.460 -0.030 0.000 0.988 6 Y HN 0.088 nan 8.280 nan 0.000 0.518 7 T N -2.850 111.635 114.554 -0.116 0.000 2.821 7 T HA -0.207 4.146 4.350 0.005 0.000 0.267 7 T C 1.579 176.228 174.700 -0.085 0.000 1.046 7 T CA 1.943 63.921 62.100 -0.204 0.000 1.139 7 T CB -0.955 67.822 68.868 -0.151 0.000 0.871 7 T HN 0.621 nan 8.240 nan 0.000 0.454 8 H N -0.464 118.629 119.070 0.039 0.000 2.389 8 H HA 0.125 4.684 4.556 0.004 0.000 0.299 8 H C 1.907 177.272 175.328 0.062 0.000 1.081 8 H CA 1.237 57.312 56.048 0.046 0.000 1.345 8 H CB -0.259 29.547 29.762 0.074 0.000 1.393 8 H HN 0.389 nan 8.280 nan 0.000 0.520 9 F N 0.925 120.925 119.950 0.084 0.000 2.126 9 F HA -0.237 4.292 4.527 0.004 0.000 0.299 9 F C 1.799 177.618 175.800 0.032 0.000 1.096 9 F CA 0.945 58.998 58.000 0.089 0.000 1.255 9 F CB -0.170 38.866 39.000 0.061 0.000 0.997 9 F HN 0.014 nan 8.300 nan 0.000 0.479 10 L N 0.518 121.766 121.223 0.042 0.000 2.056 10 L HA -0.156 4.187 4.340 0.005 0.000 0.207 10 L C 2.843 179.744 176.870 0.052 0.000 1.078 10 L CA 2.336 57.180 54.840 0.006 0.000 0.749 10 L CB -1.651 40.332 42.059 -0.126 0.000 0.901 10 L HN 0.419 nan 8.230 nan 0.000 0.433 11 T N -4.113 110.459 114.554 0.029 0.000 2.867 11 T HA -0.197 4.156 4.350 0.005 0.000 0.268 11 T C 1.791 176.488 174.700 -0.005 0.000 1.057 11 T CA 1.130 63.253 62.100 0.039 0.000 1.136 11 T CB -0.243 68.658 68.868 0.054 0.000 0.874 11 T HN 0.346 nan 8.240 nan 0.000 0.466 12 Q N -0.387 119.328 119.800 -0.142 0.000 2.302 12 Q HA 0.073 4.416 4.340 0.005 0.000 0.202 12 Q C 1.242 176.735 176.000 -0.845 0.000 0.936 12 Q CA 0.777 56.310 55.803 -0.449 0.000 0.886 12 Q CB 0.294 28.683 28.738 -0.581 0.000 0.986 12 Q HN 0.674 nan 8.270 nan 0.000 0.487 13 H N -2.257 116.605 119.070 -0.345 0.000 3.182 13 H HA 0.149 4.708 4.556 0.004 0.000 0.254 13 H C -1.227 173.995 175.328 -0.176 0.000 1.197 13 H CA -0.084 55.660 56.048 -0.506 0.000 1.061 13 H CB 0.613 29.851 29.762 -0.874 0.000 1.722 13 H HN 0.065 nan 8.280 nan 0.000 0.662 14 Y N 1.481 121.789 120.300 0.013 0.000 2.425 14 Y HA 0.441 4.994 4.550 0.005 0.000 0.344 14 Y C -1.349 174.648 175.900 0.160 0.000 0.969 14 Y CA -1.222 56.923 58.100 0.075 0.000 1.052 14 Y CB 1.675 40.156 38.460 0.034 0.000 1.215 14 Y HN -0.072 nan 8.280 nan 0.000 0.451 15 D N 4.239 124.342 120.400 -0.495 0.000 2.319 15 D HA 0.425 5.068 4.640 0.005 0.000 0.237 15 D C 0.230 176.297 176.300 -0.389 0.000 1.353 15 D CA 0.336 54.100 54.000 -0.393 0.000 0.992 15 D CB 1.279 42.029 40.800 -0.083 0.000 1.368 15 D HN 0.740 nan 8.370 nan 0.000 0.564 16 A N 4.152 126.565 122.820 -0.678 0.000 1.849 16 A HA -0.132 4.191 4.320 0.005 0.000 0.217 16 A C 0.637 178.149 177.584 -0.122 0.000 1.202 16 A CA 1.283 53.146 52.037 -0.291 0.000 0.629 16 A CB -0.062 18.879 19.000 -0.098 0.000 0.834 16 A HN 0.463 nan 8.150 nan 0.000 0.447 17 K N 0.577 120.892 120.400 -0.141 0.000 2.530 17 K HA 0.445 4.768 4.320 0.005 0.000 0.230 17 K C -3.005 173.477 176.600 -0.196 0.000 1.002 17 K CA -1.687 54.509 56.287 -0.152 0.000 1.014 17 K CB 1.302 33.750 32.500 -0.086 0.000 1.286 17 K HN 0.159 nan 8.250 nan 0.000 0.480 18 P HA 0.098 nan 4.420 nan 0.000 0.280 18 P C -0.390 176.747 177.300 -0.272 0.000 1.244 18 P CA -0.528 62.351 63.100 -0.367 0.000 0.784 18 P CB 0.768 31.959 31.700 -0.847 0.000 0.913 19 Q N 2.147 121.860 119.800 -0.144 0.000 3.122 19 Q HA 0.395 4.739 4.340 0.005 0.000 0.360 19 Q C 0.328 176.267 176.000 -0.102 0.000 1.300 19 Q CA 0.085 55.826 55.803 -0.103 0.000 0.982 19 Q CB -0.122 28.587 28.738 -0.048 0.000 1.534 19 Q HN 0.819 nan 8.270 nan 0.000 0.474 20 G N 0.791 109.478 108.800 -0.187 0.000 3.055 20 G HA2 -0.130 3.833 3.960 0.005 0.000 0.685 20 G HA3 -0.130 3.833 3.960 0.005 0.000 0.685 20 G C -0.544 174.185 174.900 -0.285 0.000 1.212 20 G CA -1.026 43.978 45.100 -0.159 0.000 0.822 20 G HN 0.444 nan 8.290 nan 0.000 0.610 21 R N 0.979 121.314 120.500 -0.274 0.000 2.767 21 R HA 0.262 4.605 4.340 0.005 0.000 0.377 21 R C 0.397 176.665 176.300 -0.053 0.000 1.151 21 R CA -0.153 55.734 56.100 -0.354 0.000 1.046 21 R CB 0.396 30.496 30.300 -0.333 0.000 1.404 21 R HN 0.727 nan 8.270 nan 0.000 0.580 22 D N -1.076 119.342 120.400 0.031 0.000 2.507 22 D HA 0.043 4.686 4.640 0.005 0.000 0.280 22 D C 0.492 176.869 176.300 0.127 0.000 1.219 22 D CA -0.555 53.486 54.000 0.067 0.000 1.085 22 D CB 0.471 41.294 40.800 0.037 0.000 1.134 22 D HN -0.269 nan 8.370 nan 0.000 0.583 23 D N -0.892 119.561 120.400 0.089 0.000 2.178 23 D HA -0.097 4.546 4.640 0.005 0.000 0.201 23 D C 2.011 178.368 176.300 0.095 0.000 0.980 23 D CA 0.934 54.991 54.000 0.095 0.000 0.842 23 D CB -0.107 40.728 40.800 0.059 0.000 0.948 23 D HN 0.357 nan 8.370 nan 0.000 0.472 24 R N -0.448 120.101 120.500 0.080 0.000 2.096 24 R HA -0.151 4.192 4.340 0.005 0.000 0.235 24 R C 2.258 178.593 176.300 0.060 0.000 1.127 24 R CA 0.853 56.989 56.100 0.060 0.000 0.968 24 R CB -0.465 29.863 30.300 0.046 0.000 0.861 24 R HN 0.276 nan 8.270 nan 0.000 0.440 25 Y N 0.792 121.076 120.300 -0.027 0.000 2.128 25 Y HA -0.339 4.214 4.550 0.005 0.000 0.284 25 Y C 2.242 178.100 175.900 -0.069 0.000 1.154 25 Y CA 1.298 59.362 58.100 -0.059 0.000 1.149 25 Y CB -0.559 37.864 38.460 -0.061 0.000 0.976 25 Y HN 0.022 nan 8.280 nan 0.000 0.505 26 c N 0.879 119.418 118.600 -0.103 0.000 2.446 26 c HA -0.141 4.432 4.570 0.005 0.000 0.277 26 c C 2.643 176.614 174.090 -0.199 0.000 1.275 26 c CA 1.212 57.415 56.329 -0.211 0.000 1.727 26 c CB -0.915 41.594 42.510 -0.002 0.000 2.010 26 c HN 0.596 nan 8.230 nan 0.000 0.486 27 E N 0.475 120.655 120.200 -0.034 0.000 2.085 27 E HA -0.186 4.167 4.350 0.005 0.000 0.194 27 E C 2.333 178.894 176.600 -0.064 0.000 0.994 27 E CA 1.594 58.014 56.400 0.034 0.000 0.801 27 E CB -0.654 29.081 29.700 0.060 0.000 0.743 27 E HN 0.643 nan 8.360 nan 0.000 0.453 28 S N 0.420 116.036 115.700 -0.140 0.000 2.345 28 S HA -0.107 4.366 4.470 0.005 0.000 0.219 28 S C 2.041 176.480 174.600 -0.269 0.000 1.031 28 S CA 0.644 58.741 58.200 -0.172 0.000 0.984 28 S CB -0.158 62.947 63.200 -0.157 0.000 0.874 28 S HN 0.132 nan 8.310 nan 0.000 0.451 29 I N 2.112 122.391 120.570 -0.484 0.000 2.226 29 I HA -0.098 4.075 4.170 0.005 0.000 0.245 29 I C 2.150 178.053 176.117 -0.358 0.000 1.100 29 I CA 1.475 62.423 61.300 -0.587 0.000 1.374 29 I CB -0.402 36.910 38.000 -1.148 0.000 1.057 29 I HN 0.313 nan 8.210 nan 0.000 0.413 30 M N -0.380 119.043 119.600 -0.296 0.000 2.149 30 M HA -0.207 4.276 4.480 0.005 0.000 0.261 30 M C 2.430 178.670 176.300 -0.099 0.000 1.064 30 M CA 1.542 56.721 55.300 -0.201 0.000 1.102 30 M CB -1.473 30.869 32.600 -0.431 0.000 1.369 30 M HN 0.300 nan 8.290 nan 0.000 0.408 31 R N 0.155 120.603 120.500 -0.087 0.000 2.062 31 R HA -0.071 4.272 4.340 0.005 0.000 0.229 31 R C 2.310 178.577 176.300 -0.055 0.000 1.128 31 R CA 1.153 57.230 56.100 -0.038 0.000 0.960 31 R CB -0.000 30.285 30.300 -0.025 0.000 0.855 31 R HN 0.275 nan 8.270 nan 0.000 0.432 32 R N -0.155 120.286 120.500 -0.098 0.000 2.096 32 R HA -0.032 4.311 4.340 0.005 0.000 0.235 32 R C 1.683 177.940 176.300 -0.073 0.000 1.127 32 R CA 1.061 57.105 56.100 -0.093 0.000 0.968 32 R CB -0.079 30.140 30.300 -0.136 0.000 0.861 32 R HN 0.097 nan 8.270 nan 0.000 0.440 33 R N 0.003 120.459 120.500 -0.073 0.000 2.335 33 R HA 0.093 4.436 4.340 0.005 0.000 0.223 33 R C 0.635 176.922 176.300 -0.021 0.000 0.940 33 R CA 0.491 56.572 56.100 -0.030 0.000 1.086 33 R CB 0.012 30.331 30.300 0.031 0.000 1.073 33 R HN 0.441 nan 8.270 nan 0.000 0.504 34 G N 1.502 110.289 108.800 -0.022 0.000 2.246 34 G HA2 -0.246 3.717 3.960 0.005 0.000 0.273 34 G HA3 -0.246 3.717 3.960 0.005 0.000 0.273 34 G C 0.354 175.249 174.900 -0.008 0.000 1.055 34 G CA 0.128 45.221 45.100 -0.011 0.000 0.851 34 G HN 0.391 nan 8.290 nan 0.000 0.500 35 L N 0.380 121.598 121.223 -0.009 0.000 2.872 35 L HA 0.272 4.615 4.340 0.005 0.000 0.245 35 L C 1.884 178.782 176.870 0.046 0.000 1.211 35 L CA 0.663 55.500 54.840 -0.005 0.000 1.013 35 L CB 0.147 42.179 42.059 -0.046 0.000 1.326 35 L HN 0.400 nan 8.230 nan 0.000 0.525 36 T N -5.698 108.895 114.554 0.064 0.000 3.044 36 T HA 0.075 4.428 4.350 0.005 0.000 0.260 36 T C 0.714 175.476 174.700 0.103 0.000 1.019 36 T CA -0.189 61.977 62.100 0.111 0.000 0.921 36 T CB 0.473 69.415 68.868 0.122 0.000 1.053 36 T HN 0.048 nan 8.240 nan 0.000 0.533 37 S N 3.557 119.309 115.700 0.087 0.000 2.406 37 S HA 0.533 5.006 4.470 0.005 0.000 0.224 37 S C -2.029 172.635 174.600 0.107 0.000 1.426 37 S CA -1.105 57.162 58.200 0.111 0.000 1.179 37 S CB 0.082 63.332 63.200 0.084 0.000 1.042 37 S HN 0.457 nan 8.310 nan 0.000 0.479 38 P HA 0.412 nan 4.420 nan 0.000 0.289 38 P C -0.480 176.850 177.300 0.050 0.000 1.299 38 P CA -0.604 62.576 63.100 0.133 0.000 0.766 38 P CB 0.253 32.018 31.700 0.107 0.000 1.226 39 c N 0.531 119.118 118.600 -0.022 0.000 2.648 39 c HA 0.146 4.719 4.570 0.005 0.000 0.406 39 c C 1.121 175.236 174.090 0.042 0.000 1.406 39 c CA -0.309 56.031 56.329 0.019 0.000 1.610 39 c CB -2.067 40.376 42.510 -0.112 0.000 2.451 39 c HN 0.464 nan 8.230 nan 0.000 0.608 40 K N 3.012 123.495 120.400 0.138 0.000 2.401 40 K HA 0.030 4.353 4.320 0.005 0.000 0.278 40 K C 1.348 178.039 176.600 0.152 0.000 1.018 40 K CA -0.034 56.313 56.287 0.100 0.000 0.981 40 K CB 0.642 33.178 32.500 0.060 0.000 0.933 40 K HN 0.774 nan 8.250 nan 0.000 0.477 41 D N 4.308 124.753 120.400 0.075 0.000 2.144 41 D HA -0.156 4.487 4.640 0.005 0.000 0.199 41 D C 0.690 177.071 176.300 0.135 0.000 0.984 41 D CA 1.160 55.205 54.000 0.076 0.000 0.834 41 D CB 0.025 40.841 40.800 0.026 0.000 0.955 41 D HN 0.462 nan 8.370 nan 0.000 0.465 42 I N -1.500 119.130 120.570 0.100 0.000 2.842 42 I HA 0.382 4.555 4.170 0.005 0.000 0.297 42 I C -2.086 174.026 176.117 -0.008 0.000 1.380 42 I CA -0.807 60.540 61.300 0.078 0.000 1.018 42 I CB 2.226 40.272 38.000 0.076 0.000 1.311 42 I HN -0.143 nan 8.210 nan 0.000 0.439 43 N N 2.911 121.558 118.700 -0.089 0.000 2.537 43 N HA 0.427 5.170 4.740 0.005 0.000 0.281 43 N C -1.759 173.513 175.510 -0.396 0.000 1.097 43 N CA -0.282 52.619 53.050 -0.249 0.000 0.964 43 N CB 2.156 40.417 38.487 -0.377 0.000 1.588 43 N HN 0.469 nan 8.380 nan 0.000 0.511 44 T N 2.918 117.211 114.554 -0.435 0.000 2.795 44 T HA 0.494 4.847 4.350 0.005 0.000 0.282 44 T C -0.876 173.438 174.700 -0.643 0.000 0.980 44 T CA -0.050 61.710 62.100 -0.566 0.000 1.012 44 T CB 0.199 68.505 68.868 -0.937 0.000 0.936 44 T HN 0.214 nan 8.240 nan 0.000 0.457 45 F N 2.300 122.098 119.950 -0.253 0.000 2.436 45 F HA 0.562 5.092 4.527 0.005 0.000 0.340 45 F C 0.372 175.892 175.800 -0.466 0.000 1.113 45 F CA -1.177 56.675 58.000 -0.246 0.000 1.022 45 F CB 0.933 39.879 39.000 -0.090 0.000 1.128 45 F HN 0.338 nan 8.300 nan 0.000 0.466 46 I N 4.037 124.508 120.570 -0.165 0.000 2.385 46 I HA 0.279 4.452 4.170 0.005 0.000 0.294 46 I C -0.047 176.018 176.117 -0.087 0.000 0.988 46 I CA -0.597 60.598 61.300 -0.175 0.000 1.265 46 I CB 0.895 38.884 38.000 -0.018 0.000 1.388 46 I HN 0.516 nan 8.210 nan 0.000 0.480 47 H N 3.258 122.443 119.070 0.190 0.000 2.649 47 H HA 0.755 5.314 4.556 0.005 0.000 0.337 47 H C 0.490 175.984 175.328 0.277 0.000 1.282 47 H CA -0.317 55.811 56.048 0.133 0.000 1.333 47 H CB 1.361 31.161 29.762 0.063 0.000 1.787 47 H HN 0.812 nan 8.280 nan 0.000 0.632 48 G N 0.584 109.592 108.800 0.346 0.000 2.627 48 G HA2 -0.228 3.735 3.960 0.005 0.000 0.214 48 G HA3 -0.228 3.735 3.960 0.005 0.000 0.214 48 G C -0.502 174.632 174.900 0.391 0.000 1.331 48 G CA -0.336 44.953 45.100 0.315 0.000 0.891 48 G HN 0.960 nan 8.290 nan 0.000 0.539 49 N N 0.212 119.108 118.700 0.327 0.000 2.483 49 N HA 0.467 5.210 4.740 0.005 0.000 0.269 49 N C 1.078 176.764 175.510 0.293 0.000 1.209 49 N CA 0.139 53.375 53.050 0.311 0.000 0.969 49 N CB 0.973 39.576 38.487 0.192 0.000 1.173 49 N HN 0.781 nan 8.380 nan 0.000 0.475 50 K N 0.435 120.931 120.400 0.160 0.000 2.097 50 K HA -0.149 4.174 4.320 0.005 0.000 0.205 50 K C 1.820 178.457 176.600 0.063 0.000 1.050 50 K CA 1.327 57.588 56.287 -0.044 0.000 0.938 50 K CB -0.172 32.257 32.500 -0.119 0.000 0.718 50 K HN 0.690 nan 8.250 nan 0.000 0.442 51 R N 0.792 121.346 120.500 0.089 0.000 2.127 51 R HA -0.058 4.285 4.340 0.005 0.000 0.238 51 R C 1.954 178.321 176.300 0.112 0.000 1.134 51 R CA 1.769 57.917 56.100 0.079 0.000 0.975 51 R CB -0.495 29.845 30.300 0.067 0.000 0.865 51 R HN -0.090 nan 8.270 nan 0.000 0.447 52 S N 1.022 116.826 115.700 0.174 0.000 2.402 52 S HA 0.033 4.506 4.470 0.005 0.000 0.229 52 S C 1.921 176.746 174.600 0.375 0.000 1.021 52 S CA 1.114 59.459 58.200 0.242 0.000 0.974 52 S CB -0.154 63.199 63.200 0.254 0.000 0.800 52 S HN 0.277 nan 8.310 nan 0.000 0.484 53 I N 1.300 122.055 120.570 0.308 0.000 2.277 53 I HA -0.114 4.059 4.170 0.005 0.000 0.243 53 I C 2.343 178.499 176.117 0.063 0.000 1.094 53 I CA 0.980 62.374 61.300 0.157 0.000 1.393 53 I CB -0.308 37.741 38.000 0.082 0.000 1.078 53 I HN 0.152 nan 8.210 nan 0.000 0.417 54 K N 1.219 121.645 120.400 0.043 0.000 2.160 54 K HA -0.178 4.145 4.320 0.005 0.000 0.206 54 K C 2.199 178.787 176.600 -0.020 0.000 1.047 54 K CA 1.542 57.808 56.287 -0.035 0.000 0.930 54 K CB -0.275 32.189 32.500 -0.060 0.000 0.720 54 K HN 0.331 nan 8.250 nan 0.000 0.450 55 A N 1.437 124.280 122.820 0.039 0.000 2.019 55 A HA -0.139 4.184 4.320 0.005 0.000 0.219 55 A C 2.007 179.617 177.584 0.045 0.000 1.164 55 A CA 1.129 53.192 52.037 0.042 0.000 0.644 55 A CB -0.584 18.458 19.000 0.070 0.000 0.805 55 A HN 0.210 nan 8.150 nan 0.000 0.449 56 I N -0.934 119.676 120.570 0.067 0.000 2.335 56 I HA -0.301 3.872 4.170 0.005 0.000 0.251 56 I C 1.813 177.928 176.117 -0.003 0.000 1.129 56 I CA 0.994 62.325 61.300 0.052 0.000 1.402 56 I CB -0.314 37.707 38.000 0.035 0.000 1.069 56 I HN 0.359 nan 8.210 nan 0.000 0.424 57 c N 0.664 119.243 118.600 -0.036 0.000 2.799 57 c HA 0.067 4.640 4.570 0.005 0.000 0.267 57 c C 1.288 175.350 174.090 -0.048 0.000 1.257 57 c CA -0.618 55.676 56.329 -0.057 0.000 1.702 57 c CB -1.594 40.855 42.510 -0.103 0.000 1.934 57 c HN 0.492 nan 8.230 nan 0.000 0.594 58 E N 2.095 122.274 120.200 -0.036 0.000 2.467 58 E HA 0.030 4.383 4.350 0.005 0.000 0.264 58 E C -0.686 175.902 176.600 -0.020 0.000 1.020 58 E CA 0.623 57.005 56.400 -0.030 0.000 0.945 58 E CB 0.261 29.950 29.700 -0.019 0.000 0.942 58 E HN 0.595 nan 8.360 nan 0.000 0.449 59 N N 0.875 119.567 118.700 -0.013 0.000 2.380 59 N HA 0.127 4.870 4.740 0.005 0.000 0.290 59 N C -0.157 175.356 175.510 0.005 0.000 1.236 59 N CA -0.978 52.072 53.050 0.001 0.000 0.780 59 N CB 1.411 39.917 38.487 0.031 0.000 1.438 59 N HN 0.442 nan 8.380 nan 0.000 0.491 60 K N 0.283 120.688 120.400 0.009 0.000 2.009 60 K HA -0.142 4.181 4.320 0.005 0.000 0.210 60 K C 0.412 177.021 176.600 0.015 0.000 1.049 60 K CA 1.585 57.878 56.287 0.009 0.000 0.929 60 K CB -0.682 31.824 32.500 0.010 0.000 0.714 60 K HN 0.679 nan 8.250 nan 0.000 0.440 61 N N -2.002 116.717 118.700 0.031 0.000 3.201 61 N HA 0.413 5.156 4.740 0.005 0.000 0.344 61 N C 0.528 176.052 175.510 0.023 0.000 1.465 61 N CA -0.541 52.523 53.050 0.023 0.000 0.731 61 N CB 0.450 38.952 38.487 0.025 0.000 1.677 61 N HN 0.041 nan 8.380 nan 0.000 0.631 62 G N -1.740 107.061 108.800 0.002 0.000 3.393 62 G HA2 0.139 4.102 3.960 0.005 0.000 0.255 62 G HA3 0.139 4.102 3.960 0.005 0.000 0.255 62 G C -0.620 174.250 174.900 -0.050 0.000 1.097 62 G CA -0.520 44.570 45.100 -0.017 0.000 0.780 62 G HN 0.574 nan 8.290 nan 0.000 0.540 63 N N 2.323 120.982 118.700 -0.067 0.000 2.440 63 N HA 0.166 4.909 4.740 0.005 0.000 0.265 63 N C -2.583 172.708 175.510 -0.364 0.000 1.239 63 N CA -1.049 51.892 53.050 -0.183 0.000 0.909 63 N CB 0.838 39.218 38.487 -0.177 0.000 1.066 63 N HN 0.016 nan 8.380 nan 0.000 0.474 64 P HA -0.068 nan 4.420 nan 0.000 0.260 64 P C -0.916 176.118 177.300 -0.443 0.000 1.172 64 P CA 0.961 63.909 63.100 -0.254 0.000 0.760 64 P CB 0.400 32.008 31.700 -0.154 0.000 0.773 65 H N 1.343 120.401 119.070 -0.020 0.000 2.961 65 H HA 0.286 4.845 4.556 0.005 0.000 0.371 65 H C 0.405 175.722 175.328 -0.019 0.000 1.190 65 H CA -0.831 55.206 56.048 -0.018 0.000 1.138 65 H CB 1.805 31.555 29.762 -0.020 0.000 1.816 65 H HN 0.422 nan 8.280 nan 0.000 0.551 66 R N 0.774 121.352 120.500 0.130 0.000 2.784 66 R HA 0.098 4.441 4.340 0.005 0.000 0.266 66 R C 0.147 176.473 176.300 0.043 0.000 1.044 66 R CA -0.402 55.733 56.100 0.058 0.000 1.151 66 R CB 0.953 31.277 30.300 0.040 0.000 1.037 66 R HN 0.626 nan 8.270 nan 0.000 0.478 67 E N 1.537 121.749 120.200 0.021 0.000 2.392 67 E HA -0.036 4.317 4.350 0.005 0.000 0.264 67 E C -0.914 175.688 176.600 0.004 0.000 1.024 67 E CA -0.381 56.025 56.400 0.010 0.000 0.903 67 E CB 0.548 30.251 29.700 0.004 0.000 0.963 67 E HN 0.776 nan 8.360 nan 0.000 0.432 68 N N 3.637 122.336 118.700 -0.002 0.000 2.525 68 N HA 0.254 4.997 4.740 0.005 0.000 0.270 68 N C -1.486 174.021 175.510 -0.004 0.000 1.321 68 N CA -0.746 52.301 53.050 -0.006 0.000 0.797 68 N CB 0.689 39.166 38.487 -0.016 0.000 1.529 68 N HN 0.382 nan 8.380 nan 0.000 0.491 69 L N 0.738 121.960 121.223 -0.002 0.000 2.292 69 L HA 0.526 4.869 4.340 0.005 0.000 0.284 69 L C 0.429 177.294 176.870 -0.008 0.000 1.065 69 L CA -0.510 54.332 54.840 0.003 0.000 0.806 69 L CB 0.784 42.849 42.059 0.009 0.000 1.175 69 L HN 0.430 nan 8.230 nan 0.000 0.431 70 R N 4.021 124.515 120.500 -0.010 0.000 2.673 70 R HA 0.602 4.945 4.340 0.005 0.000 0.281 70 R C -1.225 175.068 176.300 -0.012 0.000 0.991 70 R CA -0.826 55.266 56.100 -0.013 0.000 0.896 70 R CB 2.545 32.837 30.300 -0.015 0.000 1.201 70 R HN 0.497 nan 8.270 nan 0.000 0.457 71 I N 2.275 122.839 120.570 -0.008 0.000 2.321 71 I HA 0.129 4.302 4.170 0.005 0.000 0.291 71 I C 0.783 176.912 176.117 0.019 0.000 0.998 71 I CA -0.496 60.800 61.300 -0.006 0.000 1.227 71 I CB 1.623 39.614 38.000 -0.014 0.000 1.368 71 I HN 0.679 nan 8.210 nan 0.000 0.466 72 S N 5.541 121.272 115.700 0.051 0.000 2.563 72 S HA 0.109 4.582 4.470 0.005 0.000 0.284 72 S C 0.857 175.508 174.600 0.086 0.000 1.331 72 S CA -0.287 57.981 58.200 0.113 0.000 1.047 72 S CB 1.286 64.648 63.200 0.270 0.000 0.859 72 S HN 0.648 nan 8.310 nan 0.000 0.514 73 K N 1.237 121.680 120.400 0.072 0.000 2.062 73 K HA -0.008 4.315 4.320 0.005 0.000 0.205 73 K C 1.021 177.623 176.600 0.003 0.000 1.051 73 K CA 1.223 57.527 56.287 0.028 0.000 0.941 73 K CB -0.206 32.305 32.500 0.018 0.000 0.719 73 K HN 0.832 nan 8.250 nan 0.000 0.440 74 S N -0.199 115.494 115.700 -0.012 0.000 2.730 74 S HA 0.369 4.842 4.470 0.005 0.000 0.284 74 S C 0.012 174.511 174.600 -0.169 0.000 1.153 74 S CA -1.051 57.083 58.200 -0.111 0.000 0.995 74 S CB 1.983 65.075 63.200 -0.180 0.000 1.058 74 S HN -0.094 nan 8.310 nan 0.000 0.552 75 S N -0.023 115.470 115.700 -0.346 0.000 2.646 75 S HA 0.718 5.191 4.470 0.005 0.000 0.276 75 S C -1.116 173.125 174.600 -0.598 0.000 1.222 75 S CA -0.471 57.398 58.200 -0.552 0.000 1.014 75 S CB 0.035 62.490 63.200 -1.243 0.000 0.991 75 S HN 0.526 nan 8.310 nan 0.000 0.533 76 F N 0.761 120.516 119.950 -0.325 0.000 2.588 76 F HA 0.376 4.907 4.527 0.006 0.000 0.314 76 F C 0.138 176.037 175.800 0.165 0.000 1.069 76 F CA -1.014 56.995 58.000 0.014 0.000 0.931 76 F CB 1.390 40.425 39.000 0.059 0.000 1.260 76 F HN 0.237 nan 8.300 nan 0.000 0.465 77 Q N 2.894 123.000 119.800 0.511 0.000 2.295 77 Q HA 0.464 4.807 4.340 0.005 0.000 0.259 77 Q C -0.457 175.703 176.000 0.267 0.000 0.976 77 Q CA -0.303 55.769 55.803 0.447 0.000 0.923 77 Q CB 1.532 30.504 28.738 0.391 0.000 1.185 77 Q HN 0.578 nan 8.270 nan 0.000 0.410 78 V N -0.095 119.910 119.914 0.151 0.000 3.074 78 V HA 0.864 4.987 4.120 0.005 0.000 0.314 78 V C -0.359 175.715 176.094 -0.033 0.000 1.117 78 V CA -0.754 61.474 62.300 -0.120 0.000 1.014 78 V CB 2.477 34.198 31.823 -0.169 0.000 1.057 78 V HN 0.608 nan 8.190 nan 0.000 0.438 79 T N 1.225 115.722 114.554 -0.095 0.000 3.011 79 T HA 0.549 4.902 4.350 0.005 0.000 0.303 79 T C -0.482 174.242 174.700 0.039 0.000 0.997 79 T CA -0.284 61.873 62.100 0.094 0.000 1.007 79 T CB 1.490 70.536 68.868 0.297 0.000 1.017 79 T HN 0.944 nan 8.240 nan 0.000 0.443 80 T N 2.580 117.143 114.554 0.014 0.000 2.758 80 T HA 0.368 4.721 4.350 0.005 0.000 0.285 80 T C 0.008 174.747 174.700 0.065 0.000 0.981 80 T CA -0.402 61.680 62.100 -0.030 0.000 0.965 80 T CB 0.204 69.060 68.868 -0.020 0.000 0.927 80 T HN 0.682 nan 8.240 nan 0.000 0.448 81 c N 4.821 123.446 118.600 0.042 0.000 2.285 81 c HA 0.484 5.057 4.570 0.005 0.000 0.335 81 c C 0.601 174.767 174.090 0.127 0.000 1.267 81 c CA -0.974 55.385 56.329 0.051 0.000 1.762 81 c CB -0.742 41.691 42.510 -0.129 0.000 2.365 81 c HN 0.774 nan 8.230 nan 0.000 0.527 82 K N 2.528 123.079 120.400 0.252 0.000 2.292 82 K HA 0.498 4.821 4.320 0.005 0.000 0.257 82 K C -0.583 176.231 176.600 0.356 0.000 0.940 82 K CA -0.710 55.742 56.287 0.275 0.000 0.811 82 K CB 1.664 34.267 32.500 0.172 0.000 1.120 82 K HN 0.445 nan 8.250 nan 0.000 0.428 83 L N 3.356 124.721 121.223 0.237 0.000 2.485 83 L HA 0.020 4.363 4.340 0.005 0.000 0.275 83 L C -0.302 176.558 176.870 -0.018 0.000 1.207 83 L CA 0.876 55.639 54.840 -0.128 0.000 0.855 83 L CB 0.042 41.998 42.059 -0.173 0.000 1.114 83 L HN 0.595 nan 8.230 nan 0.000 0.485 84 H N 3.855 122.818 119.070 -0.179 0.000 2.689 84 H HA 0.425 4.984 4.556 0.005 0.000 0.346 84 H C 0.632 175.893 175.328 -0.112 0.000 1.037 84 H CA 0.159 56.149 56.048 -0.096 0.000 1.234 84 H CB 1.498 31.232 29.762 -0.047 0.000 1.572 84 H HN 0.765 nan 8.280 nan 0.000 0.524 85 G N 2.695 111.148 108.800 -0.579 0.000 2.175 85 G HA2 -0.267 3.696 3.960 0.005 0.000 0.244 85 G HA3 -0.267 3.696 3.960 0.005 0.000 0.244 85 G C 1.036 175.798 174.900 -0.230 0.000 0.982 85 G CA 0.540 45.414 45.100 -0.376 0.000 0.641 85 G HN 1.639 nan 8.290 nan 0.000 0.527 86 G N -0.857 107.809 108.800 -0.223 0.000 2.153 86 G HA2 0.064 4.027 3.960 0.005 0.000 0.252 86 G HA3 0.064 4.027 3.960 0.005 0.000 0.252 86 G C 0.673 175.438 174.900 -0.225 0.000 0.994 86 G CA 1.310 46.289 45.100 -0.202 0.000 0.698 86 G HN 2.394 nan 8.290 nan 0.000 0.521 87 S N 0.335 115.902 115.700 -0.222 0.000 2.509 87 S HA 0.467 4.940 4.470 0.005 0.000 0.287 87 S C -0.546 173.856 174.600 -0.330 0.000 1.248 87 S CA -0.262 57.809 58.200 -0.216 0.000 1.089 87 S CB 1.885 64.982 63.200 -0.171 0.000 0.900 87 S HN 0.318 nan 8.310 nan 0.000 0.496 88 P HA 0.183 nan 4.420 nan 0.000 0.239 88 P C -0.360 176.336 177.300 -1.006 0.000 1.188 88 P CA 0.434 62.977 63.100 -0.928 0.000 0.794 88 P CB 0.285 31.063 31.700 -1.537 0.000 0.937 89 W N -0.047 121.239 121.300 -0.023 0.000 2.962 89 W HA 0.389 5.050 4.660 0.003 0.000 0.341 89 W C -2.577 173.935 176.519 -0.011 0.000 1.155 89 W CA -2.327 55.012 57.345 -0.010 0.000 1.165 89 W CB -0.248 29.207 29.460 -0.008 0.000 1.435 89 W HN -0.311 nan 8.180 nan 0.000 0.546 90 P HA -0.023 nan 4.420 nan 0.000 0.266 90 P C -1.924 175.443 177.300 0.111 0.000 1.186 90 P CA -0.111 63.062 63.100 0.123 0.000 0.767 90 P CB -0.145 31.620 31.700 0.110 0.000 0.820 91 P HA 0.114 nan 4.420 nan 0.000 0.280 91 P C -0.781 176.530 177.300 0.018 0.000 1.300 91 P CA -0.094 63.035 63.100 0.049 0.000 0.785 91 P CB 0.192 31.915 31.700 0.038 0.000 0.874 92 c N 4.386 122.997 118.600 0.019 0.000 2.629 92 c HA 0.154 4.727 4.570 0.005 0.000 0.410 92 c C 0.771 174.768 174.090 -0.155 0.000 1.339 92 c CA -0.424 55.848 56.329 -0.095 0.000 1.810 92 c CB -0.545 41.962 42.510 -0.005 0.000 2.549 92 c HN 0.501 nan 8.230 nan 0.000 0.589 93 Q N 2.493 122.127 119.800 -0.277 0.000 2.303 93 Q HA 0.489 4.832 4.340 0.005 0.000 0.257 93 Q C -0.938 174.849 176.000 -0.354 0.000 0.941 93 Q CA 0.116 55.810 55.803 -0.182 0.000 0.931 93 Q CB 1.287 29.983 28.738 -0.070 0.000 1.215 93 Q HN 0.734 nan 8.270 nan 0.000 0.437 94 Y N 0.255 120.584 120.300 0.049 0.000 2.602 94 Y HA 0.575 5.128 4.550 0.004 0.000 0.342 94 Y C 0.123 176.046 175.900 0.037 0.000 1.029 94 Y CA -0.896 57.236 58.100 0.052 0.000 1.080 94 Y CB 2.018 40.498 38.460 0.034 0.000 1.284 94 Y HN 0.328 nan 8.280 nan 0.000 0.485 95 R N 0.808 121.449 120.500 0.236 0.000 2.621 95 R HA 0.798 5.141 4.340 0.005 0.000 0.284 95 R C -1.345 175.039 176.300 0.140 0.000 0.998 95 R CA -1.086 55.084 56.100 0.116 0.000 0.895 95 R CB 2.136 32.446 30.300 0.016 0.000 1.195 95 R HN 0.741 nan 8.270 nan 0.000 0.450 96 A N 1.579 124.471 122.820 0.120 0.000 2.310 96 A HA 0.565 4.888 4.320 0.005 0.000 0.299 96 A C -0.441 177.203 177.584 0.100 0.000 1.147 96 A CA -0.281 51.836 52.037 0.133 0.000 0.818 96 A CB 1.123 20.224 19.000 0.169 0.000 1.096 96 A HN 0.562 nan 8.150 nan 0.000 0.495 97 T N 2.085 116.700 114.554 0.102 0.000 2.864 97 T HA 0.572 4.925 4.350 0.005 0.000 0.299 97 T C 0.079 174.834 174.700 0.092 0.000 1.011 97 T CA 0.076 62.229 62.100 0.088 0.000 0.975 97 T CB 1.094 70.018 68.868 0.093 0.000 0.962 97 T HN 1.043 nan 8.240 nan 0.000 0.448 98 A N 2.738 125.608 122.820 0.084 0.000 2.316 98 A HA 0.919 5.242 4.320 0.005 0.000 0.284 98 A C 0.608 178.261 177.584 0.115 0.000 1.115 98 A CA -0.348 51.744 52.037 0.092 0.000 0.812 98 A CB 0.565 19.604 19.000 0.066 0.000 1.064 98 A HN 0.996 nan 8.150 nan 0.000 0.489 99 G N -1.001 107.888 108.800 0.148 0.000 2.684 99 G HA2 0.564 4.527 3.960 0.005 0.000 0.290 99 G HA3 0.564 4.527 3.960 0.005 0.000 0.290 99 G C -1.696 173.379 174.900 0.292 0.000 1.425 99 G CA -0.448 44.770 45.100 0.195 0.000 0.822 99 G HN 0.991 nan 8.290 nan 0.000 0.482 100 F N 1.488 121.505 119.950 0.112 0.000 2.716 100 F HA 0.713 5.243 4.527 0.005 0.000 0.354 100 F C -0.016 175.859 175.800 0.126 0.000 1.168 100 F CA -0.796 57.274 58.000 0.116 0.000 1.045 100 F CB 1.017 40.062 39.000 0.076 0.000 1.311 100 F HN 0.812 nan 8.300 nan 0.000 0.477 101 R N 2.174 122.566 120.500 -0.179 0.000 2.756 101 R HA 0.466 4.809 4.340 0.005 0.000 0.273 101 R C -1.613 174.661 176.300 -0.043 0.000 1.030 101 R CA -1.262 54.755 56.100 -0.139 0.000 0.887 101 R CB 0.434 30.754 30.300 0.033 0.000 1.274 101 R HN 0.500 nan 8.270 nan 0.000 0.461 102 N N 0.031 118.721 118.700 -0.017 0.000 2.424 102 N HA 0.414 5.157 4.740 0.005 0.000 0.257 102 N C -0.198 175.358 175.510 0.076 0.000 1.250 102 N CA -0.432 52.659 53.050 0.068 0.000 0.946 102 N CB 1.393 39.892 38.487 0.020 0.000 1.175 102 N HN 0.654 nan 8.380 nan 0.000 0.477 103 V N -3.034 116.927 119.914 0.080 0.000 2.914 103 V HA 0.755 4.878 4.120 0.005 0.000 0.314 103 V C -0.641 175.439 176.094 -0.024 0.000 1.084 103 V CA -1.083 61.235 62.300 0.031 0.000 0.963 103 V CB 1.587 33.417 31.823 0.010 0.000 1.025 103 V HN 0.470 nan 8.190 nan 0.000 0.432 104 V N 3.860 123.739 119.914 -0.059 0.000 2.417 104 V HA 0.783 4.906 4.120 0.005 0.000 0.291 104 V C 0.035 176.109 176.094 -0.035 0.000 1.024 104 V CA -0.070 62.198 62.300 -0.054 0.000 0.861 104 V CB 1.357 33.130 31.823 -0.083 0.000 0.985 104 V HN 1.178 nan 8.190 nan 0.000 0.436 105 V N 1.896 121.796 119.914 -0.022 0.000 3.078 105 V HA 1.026 5.149 4.120 0.005 0.000 0.311 105 V C -0.106 175.992 176.094 0.007 0.000 1.138 105 V CA -1.031 61.260 62.300 -0.015 0.000 1.007 105 V CB 1.889 33.669 31.823 -0.072 0.000 1.045 105 V HN 1.018 nan 8.190 nan 0.000 0.432 106 A N 1.110 123.962 122.820 0.053 0.000 2.306 106 A HA 0.796 5.119 4.320 0.005 0.000 0.314 106 A C -0.189 177.386 177.584 -0.015 0.000 1.164 106 A CA -0.323 51.746 52.037 0.054 0.000 0.822 106 A CB 0.652 19.725 19.000 0.121 0.000 1.130 106 A HN 1.207 nan 8.150 nan 0.000 0.496 107 c N 0.983 119.568 118.600 -0.025 0.000 2.455 107 c HA 0.837 5.410 4.570 0.005 0.000 0.320 107 c C -0.054 174.016 174.090 -0.033 0.000 1.226 107 c CA -0.380 55.918 56.329 -0.052 0.000 1.569 107 c CB 0.900 43.376 42.510 -0.055 0.000 2.200 107 c HN 0.981 nan 8.230 nan 0.000 0.491 108 E N 1.743 121.916 120.200 -0.045 0.000 2.354 108 E HA 0.269 4.622 4.350 0.005 0.000 0.283 108 E C -0.680 175.890 176.600 -0.049 0.000 0.938 108 E CA -0.382 56.002 56.400 -0.028 0.000 0.777 108 E CB 0.772 30.465 29.700 -0.012 0.000 1.222 108 E HN 0.703 nan 8.360 nan 0.000 0.423 109 N N 2.475 121.154 118.700 -0.034 0.000 2.725 109 N HA -0.231 4.512 4.740 0.005 0.000 0.249 109 N C 0.566 176.026 175.510 -0.084 0.000 1.103 109 N CA 1.628 54.647 53.050 -0.051 0.000 0.707 109 N CB -1.365 37.088 38.487 -0.057 0.000 1.043 109 N HN 0.991 nan 8.380 nan 0.000 0.553 110 G N -1.638 107.116 108.800 -0.077 0.000 2.184 110 G HA2 -0.316 3.647 3.960 0.005 0.000 0.264 110 G HA3 -0.316 3.647 3.960 0.005 0.000 0.264 110 G C -0.041 174.756 174.900 -0.172 0.000 0.975 110 G CA 0.762 45.801 45.100 -0.102 0.000 0.642 110 G HN 0.448 nan 8.290 nan 0.000 0.536 111 L N 1.157 122.256 121.223 -0.207 0.000 2.342 111 L HA 0.561 4.904 4.340 0.005 0.000 0.271 111 L C -2.087 174.648 176.870 -0.225 0.000 1.008 111 L CA -2.575 52.074 54.840 -0.319 0.000 0.818 111 L CB 2.453 44.225 42.059 -0.480 0.000 1.296 111 L HN -0.118 nan 8.230 nan 0.000 0.427 112 P HA 0.076 nan 4.420 nan 0.000 0.281 112 P C 0.100 177.185 177.300 -0.357 0.000 1.252 112 P CA -0.184 62.650 63.100 -0.444 0.000 0.778 112 P CB 1.669 32.832 31.700 -0.896 0.000 0.895 113 V N -0.456 119.365 119.914 -0.156 0.000 3.477 113 V HA 0.403 4.526 4.120 0.005 0.000 0.297 113 V C 0.061 176.310 176.094 0.260 0.000 1.433 113 V CA 0.126 62.466 62.300 0.066 0.000 1.052 113 V CB -1.284 30.586 31.823 0.079 0.000 0.895 113 V HN 0.710 nan 8.190 nan 0.000 0.438 114 H N -0.344 118.799 119.070 0.121 0.000 3.139 114 H HA 0.609 5.169 4.556 0.006 0.000 0.325 114 H C -1.946 173.521 175.328 0.232 0.000 1.146 114 H CA -0.577 55.610 56.048 0.233 0.000 1.351 114 H CB 1.614 31.445 29.762 0.116 0.000 2.005 114 H HN 0.239 nan 8.280 nan 0.000 0.517 115 L N 3.249 124.260 121.223 -0.353 0.000 2.309 115 L HA 0.386 4.729 4.340 0.005 0.000 0.282 115 L C -0.403 176.104 176.870 -0.606 0.000 1.036 115 L CA -0.414 54.215 54.840 -0.353 0.000 0.806 115 L CB 1.320 43.017 42.059 -0.605 0.000 1.220 115 L HN 0.760 nan 8.230 nan 0.000 0.429 116 D N 2.816 123.056 120.400 -0.265 0.000 2.435 116 D HA 0.031 4.674 4.640 0.005 0.000 0.230 116 D C 0.724 176.958 176.300 -0.110 0.000 1.215 116 D CA 0.073 53.977 54.000 -0.160 0.000 0.947 116 D CB 1.102 41.851 40.800 -0.084 0.000 1.048 116 D HN 0.658 nan 8.370 nan 0.000 0.512 117 Q N 2.030 121.777 119.800 -0.088 0.000 2.224 117 Q HA -0.154 4.189 4.340 0.005 0.000 0.203 117 Q C 1.805 177.856 176.000 0.085 0.000 0.970 117 Q CA 1.647 57.486 55.803 0.060 0.000 0.865 117 Q CB -0.161 28.592 28.738 0.024 0.000 0.922 117 Q HN 0.452 nan 8.270 nan 0.000 0.445 118 S N -0.024 115.679 115.700 0.004 0.000 2.419 118 S HA -0.176 4.297 4.470 0.005 0.000 0.233 118 S C 1.852 176.401 174.600 -0.086 0.000 1.016 118 S CA 1.031 59.223 58.200 -0.013 0.000 0.974 118 S CB -0.950 62.243 63.200 -0.012 0.000 0.786 118 S HN 0.649 nan 8.310 nan 0.000 0.492 119 I N -2.773 117.657 120.570 -0.234 0.000 2.756 119 I HA 0.124 4.297 4.170 0.005 0.000 0.262 119 I C 1.242 177.088 176.117 -0.450 0.000 1.225 119 I CA 0.950 62.023 61.300 -0.379 0.000 1.472 119 I CB -0.588 37.095 38.000 -0.528 0.000 1.094 119 I HN 0.100 nan 8.210 nan 0.000 0.454 120 F N 1.386 121.315 119.950 -0.036 0.000 2.797 120 F HA 0.273 4.803 4.527 0.004 0.000 0.302 120 F C 2.370 178.168 175.800 -0.004 0.000 1.130 120 F CA 0.112 58.099 58.000 -0.023 0.000 1.387 120 F CB -0.484 38.492 39.000 -0.040 0.000 1.107 120 F HN -0.099 nan 8.300 nan 0.000 0.577 121 R N -0.010 120.549 120.500 0.098 0.000 2.096 121 R HA -0.067 4.276 4.340 0.005 0.000 0.235 121 R C 1.346 177.685 176.300 0.064 0.000 1.127 121 R CA 0.807 56.954 56.100 0.078 0.000 0.968 121 R CB -0.152 30.174 30.300 0.043 0.000 0.861 121 R HN 0.175 nan 8.270 nan 0.000 0.440 122 R N -0.843 119.679 120.500 0.037 0.000 3.750 122 R HA -0.237 4.106 4.340 0.005 0.000 0.495 122 R C -1.743 174.577 176.300 0.033 0.000 0.241 122 R CA 1.345 57.464 56.100 0.032 0.000 1.551 122 R CB -2.252 28.082 30.300 0.057 0.000 0.956 122 R HN 0.201 nan 8.270 nan 0.000 0.584 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.121 63.100 0.035 0.000 0.800 123 P CB 0.000 31.722 31.700 0.036 0.000 0.726