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 3kmj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFNDRVIVKK SPLGGYGVFA RKSFEKGELV EECLCIVRHN DDWGTALEDY DATA SEQUENCE LFSRKNMSAM ALGFGAIFNH SKDPNARHEL TAGLKRMRIF TIKPIAIGEE DATA SEQUENCE ITISYGDDYW LSRPRLTQN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.356 176.300 0.094 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.672 32.600 0.121 0.000 1.302 2 F N 0.670 120.706 119.950 0.142 0.000 2.740 2 F HA 0.710 5.278 4.527 0.069 0.000 0.312 2 F C -1.546 174.396 175.800 0.236 0.000 1.121 2 F CA -1.061 56.978 58.000 0.065 0.000 0.977 2 F CB 0.420 39.428 39.000 0.013 0.000 1.265 2 F HN 0.666 nan 8.300 nan 0.000 0.443 3 N N -0.752 118.217 118.700 0.449 0.000 3.294 3 N HA 0.531 5.312 4.740 0.069 0.000 0.355 3 N C -0.255 175.441 175.510 0.310 0.000 1.497 3 N CA -0.260 52.998 53.050 0.348 0.000 0.707 3 N CB -0.119 38.576 38.487 0.347 0.000 1.732 3 N HN 0.828 nan 8.380 nan 0.000 0.640 4 D N -1.707 118.825 120.400 0.220 0.000 2.396 4 D HA 0.158 4.840 4.640 0.069 0.000 0.255 4 D C 0.934 177.320 176.300 0.143 0.000 1.224 4 D CA 0.718 54.813 54.000 0.159 0.000 0.894 4 D CB -0.844 40.022 40.800 0.111 0.000 0.939 4 D HN 0.648 nan 8.370 nan 0.000 0.506 5 R N -2.452 118.171 120.500 0.206 0.000 2.357 5 R HA 0.175 4.557 4.340 0.069 0.000 0.094 5 R C 0.239 176.749 176.300 0.349 0.000 0.858 5 R CA 0.495 56.734 56.100 0.231 0.000 2.620 5 R CB -0.445 30.056 30.300 0.334 0.000 1.431 5 R HN 0.533 nan 8.270 nan 0.000 0.514 6 V N -0.181 119.914 119.914 0.301 0.000 3.001 6 V HA 0.773 4.935 4.120 0.069 0.000 0.314 6 V C -0.554 175.585 176.094 0.074 0.000 1.099 6 V CA -0.984 61.432 62.300 0.194 0.000 0.989 6 V CB 2.440 34.331 31.823 0.113 0.000 1.040 6 V HN 0.202 nan 8.190 nan 0.000 0.434 7 I N 2.737 123.319 120.570 0.020 0.000 2.607 7 I HA 0.572 4.784 4.170 0.069 0.000 0.290 7 I C -1.110 174.995 176.117 -0.019 0.000 1.129 7 I CA -0.586 60.722 61.300 0.014 0.000 1.042 7 I CB 2.217 40.252 38.000 0.059 0.000 1.242 7 I HN 0.637 nan 8.210 nan 0.000 0.421 8 V N 7.365 127.206 119.914 -0.122 0.000 2.432 8 V HA 0.722 4.884 4.120 0.069 0.000 0.275 8 V C 0.447 176.639 176.094 0.162 0.000 1.043 8 V CA -0.155 62.125 62.300 -0.034 0.000 0.925 8 V CB 0.868 32.562 31.823 -0.215 0.000 0.985 8 V HN 0.915 nan 8.190 nan 0.000 0.466 9 K N 2.764 123.353 120.400 0.317 0.000 2.533 9 K HA 0.861 5.222 4.320 0.069 0.000 0.272 9 K C -0.193 176.525 176.600 0.196 0.000 0.985 9 K CA -0.384 56.022 56.287 0.198 0.000 0.876 9 K CB 1.021 33.438 32.500 -0.139 0.000 1.452 9 K HN 0.903 nan 8.250 nan 0.000 0.439 10 K N 0.661 120.989 120.400 -0.120 0.000 2.416 10 K HA 0.512 4.873 4.320 0.069 0.000 0.283 10 K C 0.479 177.012 176.600 -0.112 0.000 1.037 10 K CA 0.447 56.520 56.287 -0.357 0.000 0.995 10 K CB 0.611 32.842 32.500 -0.448 0.000 0.938 10 K HN 1.248 nan 8.250 nan 0.000 0.475 11 S N 3.261 118.969 115.700 0.014 0.000 2.545 11 S HA 0.335 4.847 4.470 0.069 0.000 0.275 11 S C -1.513 173.096 174.600 0.015 0.000 1.299 11 S CA -1.311 56.973 58.200 0.140 0.000 1.048 11 S CB 0.925 64.244 63.200 0.198 0.000 0.938 11 S HN 0.536 nan 8.310 nan 0.000 0.496 12 P HA -0.060 nan 4.420 nan 0.000 0.218 12 P C 1.334 178.633 177.300 -0.002 0.000 1.146 12 P CA 1.442 64.533 63.100 -0.015 0.000 0.813 12 P CB -0.097 31.597 31.700 -0.010 0.000 0.778 13 L N -0.835 120.401 121.223 0.022 0.000 2.140 13 L HA 0.485 4.866 4.340 0.069 0.000 0.201 13 L C 1.950 178.827 176.870 0.011 0.000 1.191 13 L CA 1.526 56.378 54.840 0.019 0.000 0.825 13 L CB -1.832 40.246 42.059 0.032 0.000 0.970 13 L HN 0.093 nan 8.230 nan 0.000 0.477 14 G N -1.289 107.523 108.800 0.020 0.000 2.679 14 G HA2 0.423 4.424 3.960 0.069 0.000 0.202 14 G HA3 0.423 4.424 3.960 0.069 0.000 0.202 14 G C 0.936 175.833 174.900 -0.006 0.000 1.566 14 G CA 0.602 45.710 45.100 0.014 0.000 1.074 14 G HN 0.998 nan 8.290 nan 0.000 0.564 15 G N -1.460 107.346 108.800 0.009 0.000 3.287 15 G HA2 0.383 4.385 3.960 0.069 0.000 0.172 15 G HA3 0.383 4.385 3.960 0.069 0.000 0.172 15 G C -0.573 174.286 174.900 -0.068 0.000 1.922 15 G CA -0.402 44.684 45.100 -0.023 0.000 0.952 15 G HN 0.351 nan 8.290 nan 0.000 0.520 16 Y N -0.061 120.275 120.300 0.060 0.000 2.335 16 Y HA 0.554 5.143 4.550 0.065 0.000 0.323 16 Y C 0.884 176.801 175.900 0.028 0.000 1.224 16 Y CA 0.490 58.628 58.100 0.064 0.000 1.241 16 Y CB 1.834 40.318 38.460 0.041 0.000 1.235 16 Y HN 0.573 nan 8.280 nan 0.000 0.492 17 G N 0.149 109.094 108.800 0.241 0.000 2.695 17 G HA2 0.552 4.553 3.960 0.069 0.000 0.290 17 G HA3 0.552 4.553 3.960 0.069 0.000 0.290 17 G C -2.168 172.612 174.900 -0.201 0.000 1.410 17 G CA -0.806 44.241 45.100 -0.089 0.000 0.844 17 G HN 0.418 nan 8.290 nan 0.000 0.478 18 V N 0.633 120.236 119.914 -0.519 0.000 2.370 18 V HA 0.587 4.748 4.120 0.069 0.000 0.283 18 V C -0.913 174.875 176.094 -0.509 0.000 1.023 18 V CA -0.387 61.623 62.300 -0.485 0.000 0.857 18 V CB 0.563 31.869 31.823 -0.862 0.000 0.985 18 V HN 0.499 nan 8.190 nan 0.000 0.443 19 F N 2.202 122.095 119.950 -0.095 0.000 2.508 19 F HA 0.741 5.308 4.527 0.068 0.000 0.325 19 F C 0.667 176.496 175.800 0.049 0.000 1.090 19 F CA -0.883 57.109 58.000 -0.013 0.000 0.945 19 F CB 1.597 40.587 39.000 -0.016 0.000 1.156 19 F HN 0.538 nan 8.300 nan 0.000 0.463 20 A N 1.435 124.419 122.820 0.273 0.000 2.488 20 A HA 0.521 4.883 4.320 0.069 0.000 0.249 20 A C 1.038 178.785 177.584 0.272 0.000 1.083 20 A CA 0.147 52.405 52.037 0.368 0.000 0.768 20 A CB 0.217 19.481 19.000 0.441 0.000 1.017 20 A HN 1.052 nan 8.150 nan 0.000 0.496 21 R N 2.028 122.673 120.500 0.242 0.000 2.362 21 R HA 0.294 4.675 4.340 0.069 0.000 0.227 21 R C 0.616 176.945 176.300 0.048 0.000 0.905 21 R CA 1.314 57.482 56.100 0.114 0.000 1.067 21 R CB -0.542 29.817 30.300 0.099 0.000 1.078 21 R HN 0.981 nan 8.270 nan 0.000 0.516 22 K N -0.865 119.547 120.400 0.020 0.000 2.556 22 K HA 0.426 4.788 4.320 0.069 0.000 0.274 22 K C -0.689 175.800 176.600 -0.186 0.000 0.966 22 K CA -0.103 56.109 56.287 -0.125 0.000 0.865 22 K CB 1.621 33.975 32.500 -0.243 0.000 1.444 22 K HN 0.062 nan 8.250 nan 0.000 0.433 23 S N 0.727 116.335 115.700 -0.153 0.000 2.560 23 S HA 0.336 4.848 4.470 0.069 0.000 0.284 23 S C -0.556 173.905 174.600 -0.232 0.000 1.327 23 S CA -0.358 57.796 58.200 -0.078 0.000 1.055 23 S CB -0.339 62.838 63.200 -0.040 0.000 0.868 23 S HN 0.378 nan 8.310 nan 0.000 0.506 24 F N 0.077 120.052 119.950 0.041 0.000 2.532 24 F HA 0.633 5.202 4.527 0.070 0.000 0.321 24 F C 0.716 176.538 175.800 0.036 0.000 1.089 24 F CA -0.244 57.783 58.000 0.044 0.000 0.926 24 F CB 1.533 40.563 39.000 0.050 0.000 1.168 24 F HN 0.880 nan 8.300 nan 0.000 0.459 25 E N 2.142 122.480 120.200 0.231 0.000 2.250 25 E HA 0.369 4.760 4.350 0.069 0.000 0.265 25 E C -0.611 176.076 176.600 0.144 0.000 1.033 25 E CA -1.111 55.373 56.400 0.141 0.000 0.888 25 E CB 0.858 30.612 29.700 0.091 0.000 1.151 25 E HN 0.636 nan 8.360 nan 0.000 0.412 26 K N -0.168 120.285 120.400 0.088 0.000 2.412 26 K HA 0.343 4.704 4.320 0.069 0.000 0.281 26 K C 1.018 177.650 176.600 0.054 0.000 1.027 26 K CA 1.211 57.535 56.287 0.063 0.000 0.989 26 K CB 0.008 32.530 32.500 0.036 0.000 0.935 26 K HN 1.198 nan 8.250 nan 0.000 0.475 27 G N 2.451 111.281 108.800 0.050 0.000 2.162 27 G HA2 -0.308 3.694 3.960 0.069 0.000 0.260 27 G HA3 -0.308 3.694 3.960 0.069 0.000 0.260 27 G C 0.049 174.994 174.900 0.074 0.000 0.976 27 G CA 0.543 45.654 45.100 0.020 0.000 0.655 27 G HN 0.719 nan 8.290 nan 0.000 0.533 28 E N -0.611 119.685 120.200 0.159 0.000 2.371 28 E HA 0.681 5.073 4.350 0.069 0.000 0.257 28 E C 1.017 177.826 176.600 0.348 0.000 1.134 28 E CA -0.026 56.517 56.400 0.237 0.000 0.919 28 E CB 0.509 30.388 29.700 0.298 0.000 1.025 28 E HN 0.990 nan 8.360 nan 0.000 0.438 29 L N 3.596 125.034 121.223 0.359 0.000 2.281 29 L HA 0.241 4.622 4.340 0.069 0.000 0.285 29 L C 0.794 177.772 176.870 0.180 0.000 1.074 29 L CA -0.335 54.684 54.840 0.298 0.000 0.817 29 L CB 0.514 42.742 42.059 0.282 0.000 1.168 29 L HN 0.602 nan 8.230 nan 0.000 0.434 30 V N 1.612 121.503 119.914 -0.038 0.000 2.672 30 V HA 0.212 4.373 4.120 0.069 0.000 0.242 30 V C 0.737 176.864 176.094 0.055 0.000 1.059 30 V CA 1.322 63.580 62.300 -0.071 0.000 1.081 30 V CB 0.549 32.172 31.823 -0.332 0.000 0.752 30 V HN 1.089 nan 8.190 nan 0.000 0.472 31 E N -0.532 119.628 120.200 -0.068 0.000 2.400 31 E HA 0.373 4.765 4.350 0.069 0.000 0.285 31 E C -1.161 175.375 176.600 -0.107 0.000 1.005 31 E CA -0.484 55.929 56.400 0.022 0.000 0.816 31 E CB 1.662 31.506 29.700 0.241 0.000 1.220 31 E HN 0.260 nan 8.360 nan 0.000 0.426 32 E N 3.267 123.436 120.200 -0.053 0.000 2.246 32 E HA 0.641 5.032 4.350 0.069 0.000 0.266 32 E C -1.336 175.249 176.600 -0.026 0.000 0.880 32 E CA -0.819 55.538 56.400 -0.072 0.000 0.762 32 E CB 0.967 30.633 29.700 -0.056 0.000 1.180 32 E HN 0.781 nan 8.360 nan 0.000 0.416 33 C N 2.362 121.655 119.300 -0.012 0.000 3.080 33 C HA 0.661 5.162 4.460 0.069 0.000 0.307 33 C C -0.284 174.719 174.990 0.021 0.000 1.311 33 C CA -1.145 57.872 59.018 -0.003 0.000 1.533 33 C CB -0.126 27.619 27.740 0.007 0.000 1.970 33 C HN 0.709 nan 8.230 nan 0.000 0.467 34 L N 0.727 121.959 121.223 0.015 0.000 2.439 34 L HA 0.603 4.984 4.340 0.069 0.000 0.261 34 L C -0.003 176.903 176.870 0.059 0.000 1.153 34 L CA 0.028 54.888 54.840 0.033 0.000 0.808 34 L CB 0.781 42.848 42.059 0.013 0.000 1.126 34 L HN 0.837 nan 8.230 nan 0.000 0.460 35 C N 1.878 121.224 119.300 0.077 0.000 2.707 35 C HA 0.560 5.062 4.460 0.069 0.000 0.313 35 C C -0.010 175.020 174.990 0.067 0.000 1.209 35 C CA -0.864 58.207 59.018 0.089 0.000 1.635 35 C CB 1.572 29.397 27.740 0.141 0.000 2.206 35 C HN 0.525 nan 8.230 nan 0.000 0.485 36 I N 2.295 122.915 120.570 0.084 0.000 2.331 36 I HA 0.455 4.666 4.170 0.069 0.000 0.292 36 I C -0.613 175.623 176.117 0.198 0.000 0.998 36 I CA -0.073 61.301 61.300 0.124 0.000 1.267 36 I CB 1.045 39.138 38.000 0.156 0.000 1.386 36 I HN 0.316 nan 8.210 nan 0.000 0.476 37 V N 7.183 127.182 119.914 0.143 0.000 2.495 37 V HA 0.640 4.802 4.120 0.069 0.000 0.298 37 V C -0.056 176.123 176.094 0.141 0.000 1.031 37 V CA -0.732 61.666 62.300 0.164 0.000 0.871 37 V CB 1.751 33.604 31.823 0.051 0.000 0.988 37 V HN 0.652 nan 8.190 nan 0.000 0.432 38 R N 0.892 121.558 120.500 0.275 0.000 2.764 38 R HA 0.461 4.842 4.340 0.069 0.000 0.270 38 R C -0.833 175.591 176.300 0.206 0.000 1.014 38 R CA -1.118 55.025 56.100 0.070 0.000 0.904 38 R CB 1.395 31.527 30.300 -0.279 0.000 1.236 38 R HN 0.837 nan 8.270 nan 0.000 0.466 39 H N 1.217 120.371 119.070 0.140 0.000 3.016 39 H HA 0.002 4.598 4.556 0.067 0.000 0.345 39 H C 1.255 176.780 175.328 0.328 0.000 1.066 39 H CA 0.547 56.701 56.048 0.176 0.000 1.390 39 H CB 0.667 30.480 29.762 0.086 0.000 1.344 39 H HN 0.402 nan 8.280 nan 0.000 0.605 40 N N 1.893 120.858 118.700 0.442 0.000 2.091 40 N HA -0.187 4.594 4.740 0.069 0.000 0.193 40 N C 1.098 176.913 175.510 0.509 0.000 1.021 40 N CA 1.721 55.068 53.050 0.495 0.000 0.862 40 N CB -0.297 38.328 38.487 0.231 0.000 1.018 40 N HN 0.741 nan 8.380 nan 0.000 0.429 41 D N -0.155 120.428 120.400 0.305 0.000 2.363 41 D HA -0.055 4.626 4.640 0.069 0.000 0.226 41 D C 0.422 176.830 176.300 0.179 0.000 1.020 41 D CA 0.404 54.533 54.000 0.216 0.000 0.892 41 D CB -0.227 40.637 40.800 0.107 0.000 0.900 41 D HN 0.058 nan 8.370 nan 0.000 0.531 42 D N -0.544 119.948 120.400 0.153 0.000 2.333 42 D HA 0.032 4.713 4.640 0.069 0.000 0.208 42 D C -0.217 175.992 176.300 -0.151 0.000 0.984 42 D CA 0.190 54.142 54.000 -0.080 0.000 0.873 42 D CB -0.039 40.596 40.800 -0.274 0.000 0.935 42 D HN 0.334 nan 8.370 nan 0.000 0.521 43 W N 1.134 122.523 121.300 0.147 0.000 2.417 43 W HA 0.580 5.270 4.660 0.049 0.000 0.317 43 W C 1.169 177.792 176.519 0.174 0.000 1.121 43 W CA -0.940 56.475 57.345 0.117 0.000 1.208 43 W CB 0.906 30.403 29.460 0.062 0.000 1.253 43 W HN -0.240 nan 8.180 nan 0.000 0.533 44 G N 0.316 109.303 108.800 0.312 0.000 2.504 44 G HA2 0.307 4.308 3.960 0.069 0.000 0.257 44 G HA3 0.307 4.308 3.960 0.069 0.000 0.257 44 G C 0.713 175.791 174.900 0.296 0.000 1.451 44 G CA 0.113 45.362 45.100 0.249 0.000 1.059 44 G HN 0.472 nan 8.290 nan 0.000 0.550 45 T N -2.536 112.154 114.554 0.226 0.000 3.081 45 T HA 0.333 4.725 4.350 0.069 0.000 0.250 45 T C 2.315 177.115 174.700 0.165 0.000 1.100 45 T CA 1.102 63.342 62.100 0.232 0.000 1.038 45 T CB 0.156 69.135 68.868 0.186 0.000 0.962 45 T HN 0.618 nan 8.240 nan 0.000 0.516 46 A N 2.357 125.259 122.820 0.137 0.000 1.903 46 A HA 0.021 4.383 4.320 0.069 0.000 0.219 46 A C 1.989 179.641 177.584 0.113 0.000 1.191 46 A CA 1.412 53.515 52.037 0.110 0.000 0.638 46 A CB -0.800 18.255 19.000 0.091 0.000 0.823 46 A HN 0.590 nan 8.150 nan 0.000 0.451 47 L N 0.058 121.319 121.223 0.064 0.000 2.872 47 L HA 0.087 4.468 4.340 0.069 0.000 0.245 47 L C 1.829 178.650 176.870 -0.082 0.000 1.211 47 L CA 0.458 55.324 54.840 0.043 0.000 1.013 47 L CB -0.203 41.800 42.059 -0.094 0.000 1.326 47 L HN 0.679 nan 8.230 nan 0.000 0.525 48 E N -0.479 119.712 120.200 -0.015 0.000 2.219 48 E HA -0.263 4.128 4.350 0.069 0.000 0.198 48 E C 0.404 177.051 176.600 0.077 0.000 0.998 48 E CA 1.569 58.019 56.400 0.084 0.000 0.818 48 E CB -0.070 29.820 29.700 0.317 0.000 0.741 48 E HN 0.382 nan 8.360 nan 0.000 0.477 49 D N -0.972 119.438 120.400 0.017 0.000 2.328 49 D HA 0.050 4.731 4.640 0.069 0.000 0.221 49 D C 0.141 176.176 176.300 -0.442 0.000 1.072 49 D CA 0.414 54.295 54.000 -0.198 0.000 0.850 49 D CB 0.185 40.786 40.800 -0.332 0.000 0.922 49 D HN 0.408 nan 8.370 nan 0.000 0.516 50 Y N -0.813 119.481 120.300 -0.009 0.000 2.441 50 Y HA 0.274 4.856 4.550 0.053 0.000 0.266 50 Y C 0.835 176.759 175.900 0.040 0.000 1.093 50 Y CA -0.395 57.734 58.100 0.049 0.000 1.246 50 Y CB 0.636 39.085 38.460 -0.018 0.000 1.262 50 Y HN -0.212 nan 8.280 nan 0.000 0.518 51 L N 1.948 123.038 121.223 -0.223 0.000 2.439 51 L HA 0.210 4.591 4.340 0.069 0.000 0.269 51 L C -0.639 176.039 176.870 -0.319 0.000 1.179 51 L CA -0.446 53.998 54.840 -0.661 0.000 0.828 51 L CB 0.269 41.316 42.059 -1.687 0.000 1.106 51 L HN 0.037 nan 8.230 nan 0.000 0.467 52 F N -0.108 119.596 119.950 -0.411 0.000 2.579 52 F HA 0.812 5.381 4.527 0.070 0.000 0.324 52 F C -0.103 175.648 175.800 -0.081 0.000 1.058 52 F CA -1.038 56.749 58.000 -0.355 0.000 0.944 52 F CB 1.629 40.194 39.000 -0.726 0.000 1.245 52 F HN 0.309 nan 8.300 nan 0.000 0.477 53 S N 0.362 116.170 115.700 0.180 0.000 2.549 53 S HA 0.917 5.429 4.470 0.069 0.000 0.280 53 S C -1.080 173.593 174.600 0.122 0.000 1.109 53 S CA -0.404 57.881 58.200 0.141 0.000 0.905 53 S CB 1.613 64.931 63.200 0.198 0.000 1.081 53 S HN 1.379 nan 8.310 nan 0.000 0.477 54 R N 2.740 123.296 120.500 0.092 0.000 2.518 54 R HA 0.731 5.112 4.340 0.069 0.000 0.296 54 R C 0.299 176.634 176.300 0.059 0.000 1.080 54 R CA 0.023 56.170 56.100 0.077 0.000 0.922 54 R CB -0.306 30.046 30.300 0.087 0.000 1.184 54 R HN 1.063 nan 8.270 nan 0.000 0.445 55 K N 0.410 120.839 120.400 0.048 0.000 2.075 55 K HA -0.247 4.114 4.320 0.069 0.000 0.144 55 K C 0.437 177.071 176.600 0.057 0.000 1.038 55 K CA 1.860 58.174 56.287 0.045 0.000 0.321 55 K CB -0.846 31.682 32.500 0.046 0.000 0.709 55 K HN 0.807 nan 8.250 nan 0.000 0.762 56 N N 1.473 120.220 118.700 0.078 0.000 2.251 56 N HA 0.099 4.880 4.740 0.069 0.000 0.217 56 N C -0.408 175.186 175.510 0.141 0.000 1.124 56 N CA 0.318 53.442 53.050 0.124 0.000 0.843 56 N CB 0.392 38.983 38.487 0.174 0.000 1.024 56 N HN 0.185 nan 8.380 nan 0.000 0.501 57 M N 0.220 119.873 119.600 0.089 0.000 2.535 57 M HA 0.438 4.959 4.480 0.069 0.000 0.314 57 M C -0.661 175.698 176.300 0.099 0.000 1.153 57 M CA -0.506 54.840 55.300 0.077 0.000 0.924 57 M CB 1.849 34.449 32.600 -0.000 0.000 1.710 57 M HN -0.167 nan 8.290 nan 0.000 0.451 58 S N 1.033 116.815 115.700 0.137 0.000 2.568 58 S HA 0.950 5.462 4.470 0.069 0.000 0.293 58 S C -0.991 173.401 174.600 -0.346 0.000 1.089 58 S CA -0.734 57.392 58.200 -0.123 0.000 0.945 58 S CB 2.303 65.411 63.200 -0.154 0.000 1.077 58 S HN 0.773 nan 8.310 nan 0.000 0.485 59 A N 1.801 124.100 122.820 -0.868 0.000 2.449 59 A HA 0.826 5.188 4.320 0.069 0.000 0.302 59 A C -1.116 175.790 177.584 -1.130 0.000 1.048 59 A CA -0.663 50.859 52.037 -0.858 0.000 0.708 59 A CB 1.440 19.971 19.000 -0.782 0.000 1.274 59 A HN 0.671 nan 8.150 nan 0.000 0.410 60 M N 2.514 121.774 119.600 -0.566 0.000 2.114 60 M HA 0.680 5.202 4.480 0.069 0.000 0.332 60 M C -0.054 176.228 176.300 -0.031 0.000 1.014 60 M CA -0.696 54.410 55.300 -0.322 0.000 0.956 60 M CB 0.927 33.434 32.600 -0.156 0.000 1.551 60 M HN 1.062 nan 8.290 nan 0.000 0.427 61 A N 6.254 129.163 122.820 0.148 0.000 2.409 61 A HA 0.602 4.964 4.320 0.069 0.000 0.262 61 A C -0.357 177.288 177.584 0.101 0.000 1.113 61 A CA -0.481 51.681 52.037 0.209 0.000 0.790 61 A CB -0.011 19.181 19.000 0.320 0.000 1.046 61 A HN 0.987 nan 8.150 nan 0.000 0.496 62 L N 2.090 123.349 121.223 0.059 0.000 2.891 62 L HA 0.645 5.026 4.340 0.069 0.000 0.216 62 L C 1.694 178.545 176.870 -0.033 0.000 1.209 62 L CA 0.120 54.960 54.840 0.000 0.000 0.957 62 L CB -0.294 41.754 42.059 -0.018 0.000 1.876 62 L HN 1.107 nan 8.230 nan 0.000 0.532 63 G N -0.241 108.483 108.800 -0.127 0.000 2.596 63 G HA2 -0.339 3.662 3.960 0.069 0.000 0.295 63 G HA3 -0.339 3.662 3.960 0.069 0.000 0.295 63 G C -0.020 174.743 174.900 -0.228 0.000 1.240 63 G CA 0.642 45.565 45.100 -0.295 0.000 0.985 63 G HN 0.423 nan 8.290 nan 0.000 0.555 64 F N 2.642 122.580 119.950 -0.019 0.000 2.727 64 F HA 0.352 4.919 4.527 0.067 0.000 0.302 64 F C 2.608 178.385 175.800 -0.039 0.000 1.097 64 F CA 0.496 58.430 58.000 -0.111 0.000 1.330 64 F CB -0.434 38.433 39.000 -0.222 0.000 1.084 64 F HN 0.603 nan 8.300 nan 0.000 0.578 65 G N 0.531 109.496 108.800 0.275 0.000 2.503 65 G HA2 -0.260 3.741 3.960 0.069 0.000 0.221 65 G HA3 -0.260 3.741 3.960 0.069 0.000 0.221 65 G C 1.782 176.885 174.900 0.338 0.000 1.131 65 G CA 1.000 46.315 45.100 0.358 0.000 0.756 65 G HN 0.413 nan 8.290 nan 0.000 0.572 66 A N -0.119 122.837 122.820 0.227 0.000 2.251 66 A HA 0.383 4.745 4.320 0.069 0.000 0.209 66 A C 1.980 179.702 177.584 0.229 0.000 1.187 66 A CA 0.271 52.465 52.037 0.262 0.000 0.823 66 A CB 0.015 19.130 19.000 0.192 0.000 0.846 66 A HN 0.293 nan 8.150 nan 0.000 0.486 67 I N -1.240 119.371 120.570 0.068 0.000 3.030 67 I HA 0.096 4.307 4.170 0.069 0.000 0.270 67 I C 0.093 176.109 176.117 -0.169 0.000 1.211 67 I CA 0.066 61.334 61.300 -0.053 0.000 1.479 67 I CB -1.356 36.535 38.000 -0.182 0.000 1.105 67 I HN 0.174 nan 8.210 nan 0.000 0.447 68 F N 2.989 122.868 119.950 -0.119 0.000 2.602 68 F HA 0.015 4.583 4.527 0.068 0.000 0.385 68 F C 1.274 176.824 175.800 -0.417 0.000 1.063 68 F CA 0.534 58.377 58.000 -0.262 0.000 1.233 68 F CB -0.276 38.558 39.000 -0.277 0.000 1.067 68 F HN 0.041 nan 8.300 nan 0.000 0.564 69 N N 2.382 120.939 118.700 -0.238 0.000 2.483 69 N HA 0.117 4.898 4.740 0.069 0.000 0.269 69 N C -0.309 174.872 175.510 -0.549 0.000 1.209 69 N CA -0.366 52.475 53.050 -0.349 0.000 0.969 69 N CB 0.551 38.917 38.487 -0.202 0.000 1.173 69 N HN 0.483 nan 8.380 nan 0.000 0.475 70 H N -0.235 118.581 119.070 -0.424 0.000 2.487 70 H HA 0.293 4.889 4.556 0.067 0.000 0.333 70 H C -0.159 174.832 175.328 -0.561 0.000 1.114 70 H CA -0.055 55.557 56.048 -0.727 0.000 1.310 70 H CB 1.492 30.404 29.762 -1.416 0.000 1.462 70 H HN 0.336 nan 8.280 nan 0.000 0.516 71 S N 0.921 116.433 115.700 -0.313 0.000 2.570 71 S HA 0.218 4.730 4.470 0.069 0.000 0.286 71 S C 0.690 175.335 174.600 0.074 0.000 1.099 71 S CA -0.885 57.280 58.200 -0.059 0.000 0.913 71 S CB 1.459 64.622 63.200 -0.062 0.000 1.085 71 S HN 0.658 nan 8.310 nan 0.000 0.480 72 K N 0.877 121.375 120.400 0.164 0.000 2.296 72 K HA 0.057 4.418 4.320 0.069 0.000 0.200 72 K C -0.280 176.369 176.600 0.081 0.000 1.048 72 K CA 0.769 57.152 56.287 0.159 0.000 0.966 72 K CB 0.011 32.584 32.500 0.122 0.000 0.754 72 K HN 0.499 nan 8.250 nan 0.000 0.466 73 D N 1.183 121.611 120.400 0.047 0.000 2.502 73 D HA 0.123 4.805 4.640 0.069 0.000 0.301 73 D C -2.573 173.726 176.300 -0.002 0.000 1.202 73 D CA -2.363 51.650 54.000 0.023 0.000 0.878 73 D CB 0.714 41.526 40.800 0.021 0.000 1.062 73 D HN -0.077 nan 8.370 nan 0.000 0.499 74 P HA 0.175 nan 4.420 nan 0.000 0.274 74 P C -0.196 177.079 177.300 -0.041 0.000 1.231 74 P CA -0.284 62.788 63.100 -0.047 0.000 0.790 74 P CB 0.984 32.651 31.700 -0.055 0.000 0.951 75 N N 0.010 118.673 118.700 -0.063 0.000 2.204 75 N HA 0.433 5.214 4.740 0.069 0.000 0.219 75 N C -0.221 175.242 175.510 -0.078 0.000 1.151 75 N CA -0.595 52.423 53.050 -0.052 0.000 0.867 75 N CB 0.584 39.044 38.487 -0.043 0.000 1.043 75 N HN 0.481 nan 8.380 nan 0.000 0.516 76 A N 0.434 123.194 122.820 -0.100 0.000 2.602 76 A HA 0.850 5.211 4.320 0.069 0.000 0.290 76 A C -1.229 176.298 177.584 -0.094 0.000 1.114 76 A CA -1.048 50.913 52.037 -0.126 0.000 0.683 76 A CB 1.561 20.413 19.000 -0.247 0.000 1.281 76 A HN 0.344 nan 8.150 nan 0.000 0.416 77 R N 0.443 120.899 120.500 -0.073 0.000 2.808 77 R HA 0.737 5.119 4.340 0.069 0.000 0.272 77 R C -1.146 175.135 176.300 -0.032 0.000 0.995 77 R CA -0.765 55.328 56.100 -0.013 0.000 0.917 77 R CB 1.383 31.690 30.300 0.013 0.000 1.217 77 R HN 1.003 nan 8.270 nan 0.000 0.471 78 H N -0.056 118.941 119.070 -0.122 0.000 2.529 78 H HA 0.515 5.114 4.556 0.071 0.000 0.348 78 H C -1.388 173.871 175.328 -0.116 0.000 1.152 78 H CA -0.793 55.145 56.048 -0.184 0.000 1.202 78 H CB 2.330 31.970 29.762 -0.204 0.000 1.562 78 H HN 0.840 nan 8.280 nan 0.000 0.515 79 E N 3.275 123.328 120.200 -0.244 0.000 2.275 79 E HA 0.326 4.718 4.350 0.069 0.000 0.270 79 E C -1.461 175.058 176.600 -0.134 0.000 0.882 79 E CA -0.879 55.403 56.400 -0.197 0.000 0.758 79 E CB 1.559 31.279 29.700 0.032 0.000 1.195 79 E HN 0.392 nan 8.360 nan 0.000 0.419 80 L N 3.533 124.688 121.223 -0.114 0.000 2.322 80 L HA 0.357 4.739 4.340 0.069 0.000 0.281 80 L C 1.012 177.895 176.870 0.022 0.000 1.014 80 L CA -0.687 54.142 54.840 -0.017 0.000 0.815 80 L CB 0.724 42.812 42.059 0.048 0.000 1.247 80 L HN 0.768 nan 8.230 nan 0.000 0.421 81 T N -0.258 114.323 114.554 0.045 0.000 2.667 81 T HA 0.503 4.895 4.350 0.069 0.000 0.305 81 T C 0.618 175.347 174.700 0.048 0.000 1.022 81 T CA -0.350 61.776 62.100 0.043 0.000 0.995 81 T CB 0.618 69.513 68.868 0.045 0.000 1.026 81 T HN 0.729 nan 8.240 nan 0.000 0.527 82 A N -0.436 122.407 122.820 0.038 0.000 2.462 82 A HA 0.532 4.894 4.320 0.069 0.000 0.243 82 A C 1.685 179.294 177.584 0.042 0.000 1.076 82 A CA 0.082 52.141 52.037 0.037 0.000 0.773 82 A CB -1.246 17.770 19.000 0.027 0.000 1.010 82 A HN 2.337 nan 8.150 nan 0.000 0.493 83 G N 0.476 109.302 108.800 0.042 0.000 2.168 83 G HA2 -0.213 3.789 3.960 0.069 0.000 0.263 83 G HA3 -0.213 3.789 3.960 0.069 0.000 0.263 83 G C 0.596 175.529 174.900 0.054 0.000 0.977 83 G CA 0.232 45.355 45.100 0.038 0.000 0.659 83 G HN 1.758 nan 8.290 nan 0.000 0.533 84 L N -3.777 117.499 121.223 0.089 0.000 4.367 84 L HA -0.353 4.028 4.340 0.069 0.000 0.424 84 L C 2.478 179.428 176.870 0.133 0.000 1.152 84 L CA 2.154 57.085 54.840 0.152 0.000 0.974 84 L CB -2.406 39.731 42.059 0.130 0.000 2.012 84 L HN 0.855 nan 8.230 nan 0.000 0.922 85 K N 0.527 120.979 120.400 0.087 0.000 2.147 85 K HA 0.032 4.394 4.320 0.069 0.000 0.205 85 K C 1.214 177.864 176.600 0.082 0.000 1.049 85 K CA 1.782 58.111 56.287 0.071 0.000 0.936 85 K CB -0.125 32.403 32.500 0.047 0.000 0.722 85 K HN 0.540 nan 8.250 nan 0.000 0.446 86 R N -1.313 119.239 120.500 0.087 0.000 2.686 86 R HA 0.581 4.962 4.340 0.069 0.000 0.283 86 R C -1.000 175.340 176.300 0.067 0.000 0.978 86 R CA -0.634 55.509 56.100 0.071 0.000 0.897 86 R CB 1.913 32.237 30.300 0.041 0.000 1.192 86 R HN 0.423 nan 8.270 nan 0.000 0.457 87 M N 2.370 121.995 119.600 0.041 0.000 2.456 87 M HA 0.521 5.042 4.480 0.069 0.000 0.324 87 M C -1.272 174.965 176.300 -0.105 0.000 1.124 87 M CA -0.510 54.772 55.300 -0.030 0.000 0.959 87 M CB 1.749 34.338 32.600 -0.019 0.000 1.692 87 M HN 0.483 nan 8.290 nan 0.000 0.444 88 R N 4.412 124.789 120.500 -0.204 0.000 2.628 88 R HA 0.635 5.016 4.340 0.069 0.000 0.288 88 R C -1.421 174.521 176.300 -0.598 0.000 0.980 88 R CA -0.884 54.951 56.100 -0.441 0.000 0.891 88 R CB 2.225 32.217 30.300 -0.514 0.000 1.188 88 R HN 0.635 nan 8.270 nan 0.000 0.450 89 I N 3.794 123.928 120.570 -0.728 0.000 2.382 89 I HA 0.376 4.587 4.170 0.069 0.000 0.286 89 I C -0.777 174.900 176.117 -0.732 0.000 1.002 89 I CA -0.586 60.315 61.300 -0.664 0.000 1.135 89 I CB 0.975 38.511 38.000 -0.773 0.000 1.288 89 I HN 0.465 nan 8.210 nan 0.000 0.448 90 F N 3.190 123.026 119.950 -0.190 0.000 2.508 90 F HA 0.424 4.993 4.527 0.070 0.000 0.325 90 F C 1.022 176.727 175.800 -0.159 0.000 1.090 90 F CA -0.828 57.089 58.000 -0.139 0.000 0.945 90 F CB 1.784 40.730 39.000 -0.090 0.000 1.156 90 F HN 0.422 nan 8.300 nan 0.000 0.463 91 T N -0.067 114.520 114.554 0.055 0.000 2.898 91 T HA 0.422 4.813 4.350 0.069 0.000 0.301 91 T C 0.633 175.347 174.700 0.024 0.000 1.049 91 T CA -0.410 61.675 62.100 -0.024 0.000 1.095 91 T CB 0.692 69.549 68.868 -0.020 0.000 0.976 91 T HN 0.658 nan 8.240 nan 0.000 0.539 92 I N -2.439 118.130 120.570 -0.002 0.000 4.147 92 I HA 0.523 4.735 4.170 0.069 0.000 0.329 92 I C -0.111 176.010 176.117 0.006 0.000 1.424 92 I CA -0.920 60.382 61.300 0.004 0.000 1.127 92 I CB 0.046 38.044 38.000 -0.003 0.000 1.128 92 I HN 0.444 nan 8.210 nan 0.000 0.417 93 K N 0.926 121.334 120.400 0.012 0.000 2.575 93 K HA 0.518 4.879 4.320 0.069 0.000 0.279 93 K C -3.000 173.626 176.600 0.044 0.000 0.969 93 K CA -1.649 54.651 56.287 0.022 0.000 0.868 93 K CB 1.976 34.484 32.500 0.014 0.000 1.457 93 K HN -0.291 nan 8.250 nan 0.000 0.426 94 P HA 0.212 nan 4.420 nan 0.000 0.271 94 P C -0.908 176.450 177.300 0.097 0.000 1.218 94 P CA -0.014 63.138 63.100 0.087 0.000 0.780 94 P CB 0.470 32.210 31.700 0.067 0.000 0.901 95 I N 1.260 121.927 120.570 0.161 0.000 2.468 95 I HA 0.456 4.667 4.170 0.069 0.000 0.285 95 I C 0.225 176.461 176.117 0.199 0.000 1.039 95 I CA -1.024 60.375 61.300 0.165 0.000 1.074 95 I CB 1.868 39.962 38.000 0.156 0.000 1.228 95 I HN 0.299 nan 8.210 nan 0.000 0.436 96 A N 6.929 129.829 122.820 0.133 0.000 2.332 96 A HA 0.593 4.955 4.320 0.069 0.000 0.258 96 A C 0.091 177.757 177.584 0.136 0.000 1.087 96 A CA -0.362 51.742 52.037 0.111 0.000 0.802 96 A CB 0.308 19.353 19.000 0.075 0.000 1.042 96 A HN 0.695 nan 8.150 nan 0.000 0.489 97 I N 0.942 121.572 120.570 0.100 0.000 2.683 97 I HA 0.290 4.502 4.170 0.069 0.000 0.286 97 I C 1.503 177.681 176.117 0.102 0.000 1.175 97 I CA 1.634 62.994 61.300 0.101 0.000 1.429 97 I CB 0.130 38.158 38.000 0.047 0.000 1.371 97 I HN 1.030 nan 8.210 nan 0.000 0.569 98 G N 4.197 113.079 108.800 0.138 0.000 2.234 98 G HA2 -0.209 3.792 3.960 0.069 0.000 0.235 98 G HA3 -0.209 3.792 3.960 0.069 0.000 0.235 98 G C 0.152 175.194 174.900 0.237 0.000 0.997 98 G CA -0.470 44.712 45.100 0.136 0.000 0.623 98 G HN 0.634 nan 8.290 nan 0.000 0.514 99 E N 1.181 121.506 120.200 0.207 0.000 2.354 99 E HA 0.363 4.754 4.350 0.069 0.000 0.269 99 E C 0.244 176.942 176.600 0.165 0.000 1.036 99 E CA -0.324 56.186 56.400 0.182 0.000 0.876 99 E CB 1.027 30.792 29.700 0.108 0.000 1.009 99 E HN 0.459 nan 8.360 nan 0.000 0.416 100 E N 2.716 122.938 120.200 0.036 0.000 2.373 100 E HA 0.092 4.484 4.350 0.069 0.000 0.267 100 E C -0.641 175.810 176.600 -0.248 0.000 1.032 100 E CA -0.248 55.882 56.400 -0.450 0.000 0.889 100 E CB 0.640 29.955 29.700 -0.641 0.000 0.984 100 E HN 0.373 nan 8.360 nan 0.000 0.425 101 I N 4.078 124.496 120.570 -0.255 0.000 2.315 101 I HA 0.167 4.378 4.170 0.069 0.000 0.291 101 I C 0.199 176.269 176.117 -0.079 0.000 1.006 101 I CA -0.303 60.932 61.300 -0.108 0.000 1.265 101 I CB 1.220 39.227 38.000 0.011 0.000 1.387 101 I HN 0.485 nan 8.210 nan 0.000 0.475 102 T N 4.781 119.254 114.554 -0.134 0.000 2.916 102 T HA 0.792 5.184 4.350 0.069 0.000 0.292 102 T C -0.362 174.214 174.700 -0.207 0.000 1.055 102 T CA -0.809 61.188 62.100 -0.173 0.000 1.009 102 T CB 2.261 71.026 68.868 -0.172 0.000 1.118 102 T HN 0.471 nan 8.240 nan 0.000 0.497 103 I N -0.866 119.539 120.570 -0.276 0.000 3.023 103 I HA 0.776 4.987 4.170 0.069 0.000 0.312 103 I C 0.328 176.336 176.117 -0.181 0.000 1.056 103 I CA -1.238 59.930 61.300 -0.220 0.000 1.033 103 I CB 2.145 39.991 38.000 -0.256 0.000 1.233 103 I HN 0.862 nan 8.210 nan 0.000 0.462 104 S N 1.333 117.003 115.700 -0.050 0.000 2.641 104 S HA 0.329 4.840 4.470 0.069 0.000 0.261 104 S C -0.424 174.163 174.600 -0.022 0.000 1.257 104 S CA -0.279 57.913 58.200 -0.013 0.000 0.983 104 S CB 0.249 63.498 63.200 0.080 0.000 0.990 104 S HN 0.534 nan 8.310 nan 0.000 0.572 105 Y N 1.230 121.567 120.300 0.061 0.000 2.667 105 Y HA 0.381 4.970 4.550 0.066 0.000 0.340 105 Y C 1.495 177.430 175.900 0.057 0.000 1.303 105 Y CA -0.017 58.053 58.100 -0.050 0.000 1.769 105 Y CB -0.650 37.764 38.460 -0.078 0.000 1.804 105 Y HN 0.915 nan 8.280 nan 0.000 0.451 106 G N 0.115 109.076 108.800 0.268 0.000 2.484 106 G HA2 0.145 4.147 3.960 0.069 0.000 0.235 106 G HA3 0.145 4.147 3.960 0.069 0.000 0.235 106 G C 0.874 175.944 174.900 0.284 0.000 1.282 106 G CA 0.260 45.562 45.100 0.337 0.000 0.857 106 G HN 0.700 nan 8.290 nan 0.000 0.571 107 D N 0.834 121.353 120.400 0.197 0.000 2.263 107 D HA -0.115 4.566 4.640 0.069 0.000 0.208 107 D C 1.821 178.205 176.300 0.141 0.000 0.971 107 D CA 1.487 55.571 54.000 0.141 0.000 0.867 107 D CB -0.226 40.631 40.800 0.094 0.000 0.929 107 D HN 0.642 nan 8.370 nan 0.000 0.492 108 D N -1.605 118.887 120.400 0.153 0.000 2.363 108 D HA -0.046 4.636 4.640 0.069 0.000 0.220 108 D C -0.192 176.161 176.300 0.088 0.000 0.994 108 D CA -0.141 53.927 54.000 0.114 0.000 0.890 108 D CB -0.600 40.269 40.800 0.115 0.000 0.906 108 D HN 0.486 nan 8.370 nan 0.000 0.530 109 Y N 0.155 120.566 120.300 0.185 0.000 2.335 109 Y HA 0.119 4.708 4.550 0.065 0.000 0.331 109 Y C 0.731 176.773 175.900 0.237 0.000 1.094 109 Y CA -0.847 57.364 58.100 0.184 0.000 1.253 109 Y CB 0.552 39.011 38.460 -0.001 0.000 1.203 109 Y HN -0.190 nan 8.280 nan 0.000 0.508 110 W N 2.007 123.376 121.300 0.115 0.000 2.305 110 W HA -0.260 4.430 4.660 0.050 0.000 0.308 110 W C 2.029 178.579 176.519 0.051 0.000 1.226 110 W CA 1.003 58.379 57.345 0.050 0.000 1.253 110 W CB -0.922 28.549 29.460 0.017 0.000 1.146 110 W HN 0.552 nan 8.180 nan 0.000 0.507 111 L N 1.057 122.463 121.223 0.306 0.000 2.263 111 L HA -0.239 4.142 4.340 0.069 0.000 0.216 111 L C 2.462 179.383 176.870 0.085 0.000 1.111 111 L CA 2.343 57.264 54.840 0.135 0.000 0.773 111 L CB -1.047 41.016 42.059 0.008 0.000 0.906 111 L HN 0.056 nan 8.230 nan 0.000 0.439 112 S N -1.491 114.277 115.700 0.114 0.000 2.607 112 S HA 0.150 4.661 4.470 0.069 0.000 0.224 112 S C 1.147 175.764 174.600 0.028 0.000 0.969 112 S CA 0.442 58.680 58.200 0.063 0.000 0.927 112 S CB -0.442 62.818 63.200 0.099 0.000 0.772 112 S HN 0.464 nan 8.310 nan 0.000 0.533 113 R N 0.988 121.507 120.500 0.032 0.000 2.754 113 R HA 0.633 5.014 4.340 0.069 0.000 0.255 113 R C -3.357 172.936 176.300 -0.011 0.000 1.723 113 R CA -1.510 54.585 56.100 -0.008 0.000 1.596 113 R CB -1.232 29.046 30.300 -0.038 0.000 1.424 113 R HN 0.336 nan 8.270 nan 0.000 0.662 114 P HA 0.170 nan 4.420 nan 0.000 0.266 114 P C -0.556 176.741 177.300 -0.005 0.000 1.193 114 P CA -0.071 63.042 63.100 0.021 0.000 0.770 114 P CB 0.644 32.355 31.700 0.017 0.000 0.836 115 R N 1.973 122.476 120.500 0.005 0.000 2.637 115 R HA 0.357 4.738 4.340 0.069 0.000 0.291 115 R C 1.040 177.345 176.300 0.008 0.000 0.963 115 R CA -0.828 55.262 56.100 -0.016 0.000 0.901 115 R CB 0.741 31.011 30.300 -0.050 0.000 1.160 115 R HN 0.441 nan 8.270 nan 0.000 0.457 116 L N 0.199 121.421 121.223 -0.000 0.000 2.240 116 L HA 0.026 4.408 4.340 0.069 0.000 0.211 116 L C 1.033 177.912 176.870 0.016 0.000 1.106 116 L CA 0.961 55.806 54.840 0.008 0.000 0.793 116 L CB -0.257 41.803 42.059 0.001 0.000 0.927 116 L HN 0.669 nan 8.230 nan 0.000 0.446 117 T N -4.355 110.206 114.554 0.012 0.000 2.901 117 T HA 0.822 5.214 4.350 0.069 0.000 0.293 117 T C -0.406 174.312 174.700 0.030 0.000 1.084 117 T CA 0.143 62.255 62.100 0.021 0.000 1.008 117 T CB 2.517 71.392 68.868 0.012 0.000 1.170 117 T HN 0.066 nan 8.240 nan 0.000 0.509 118 Q N 0.076 119.907 119.800 0.051 0.000 1.603 118 Q HA 0.694 5.076 4.340 0.069 0.000 0.325 118 Q C 0.090 176.146 176.000 0.093 0.000 0.385 118 Q CA 1.020 56.870 55.803 0.080 0.000 0.796 118 Q CB -1.167 27.647 28.738 0.127 0.000 0.700 118 Q HN 2.253 nan 8.270 nan 0.000 0.165 119 N N 0.000 118.771 118.700 0.118 0.000 1.763 119 N HA 0.000 4.781 4.740 0.069 0.000 0.220 119 N CA 0.000 53.113 53.050 0.105 0.000 0.885 119 N CB 0.000 38.553 38.487 0.109 0.000 1.341 119 N HN 0.000 nan 8.380 nan 0.000 0.667