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 2dst_1_A DATA FIRST_RESID 2 DATA SEQUENCE RRAGYLHLYG LNLVFDRVGK GPPVLLVAEE ASRWPEALPE GYAFYLLDLP DATA SEQUENCE GYGRTEGPRM APEELAHFVA GFAVMMNLGA PWVLLRGLGL ALGPHLEALG DATA SEQUENCE LRALPAEGVE VAEVLSSKLS YG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 0.001 0.000 0.893 2 R CA 0.000 56.107 56.100 0.012 0.000 0.921 2 R CB 0.000 30.310 30.300 0.017 0.000 0.687 3 R N 1.534 122.029 120.500 -0.009 0.000 2.265 3 R HA 0.749 5.055 4.340 -0.056 0.000 0.319 3 R C -0.265 175.992 176.300 -0.071 0.000 1.006 3 R CA -0.623 55.461 56.100 -0.026 0.000 0.880 3 R CB 1.571 31.860 30.300 -0.018 0.000 1.077 3 R HN 0.492 nan 8.270 nan 0.000 0.454 4 A N 2.472 125.243 122.820 -0.082 0.000 2.351 4 A HA 0.648 4.935 4.320 -0.056 0.000 0.257 4 A C 0.206 177.641 177.584 -0.249 0.000 1.087 4 A CA 0.230 52.177 52.037 -0.149 0.000 0.798 4 A CB 0.789 19.745 19.000 -0.072 0.000 1.033 4 A HN 0.962 nan 8.150 nan 0.000 0.488 5 G N -1.019 107.475 108.800 -0.510 0.000 2.721 5 G HA2 0.643 4.569 3.960 -0.056 0.000 0.296 5 G HA3 0.643 4.569 3.960 -0.056 0.000 0.296 5 G C -1.370 173.282 174.900 -0.413 0.000 1.383 5 G CA -0.010 44.743 45.100 -0.578 0.000 0.788 5 G HN 1.791 nan 8.290 nan 0.000 0.500 6 Y N -1.266 118.973 120.300 -0.102 0.000 2.552 6 Y HA 0.807 5.326 4.550 -0.051 0.000 0.337 6 Y C -2.181 174.013 175.900 0.491 0.000 1.094 6 Y CA -1.692 56.561 58.100 0.255 0.000 1.028 6 Y CB 2.001 40.552 38.460 0.151 0.000 1.321 6 Y HN 0.792 nan 8.280 nan 0.000 0.456 7 L N 4.137 125.654 121.223 0.490 0.000 2.439 7 L HA 0.470 4.776 4.340 -0.056 0.000 0.270 7 L C -1.547 175.568 176.870 0.407 0.000 0.972 7 L CA -0.554 54.448 54.840 0.271 0.000 0.836 7 L CB 1.352 43.581 42.059 0.282 0.000 1.255 7 L HN 0.946 nan 8.230 nan 0.000 0.404 8 H N 4.554 123.803 119.070 0.298 0.000 2.878 8 H HA 0.598 5.120 4.556 -0.057 0.000 0.290 8 H C -1.236 174.196 175.328 0.174 0.000 1.065 8 H CA 0.428 56.653 56.048 0.295 0.000 1.477 8 H CB 0.824 30.744 29.762 0.264 0.000 1.484 8 H HN 0.630 nan 8.280 nan 0.000 0.504 9 L N 5.881 127.073 121.223 -0.051 0.000 2.505 9 L HA 0.216 4.522 4.340 -0.056 0.000 0.266 9 L C -1.194 175.694 176.870 0.029 0.000 0.954 9 L CA -0.435 54.382 54.840 -0.038 0.000 0.852 9 L CB 0.644 42.772 42.059 0.115 0.000 1.282 9 L HN 0.878 nan 8.230 nan 0.000 0.403 10 Y N 5.352 125.597 120.300 -0.090 0.000 3.305 10 Y HA -0.145 4.369 4.550 -0.060 0.000 0.212 10 Y C 1.597 177.528 175.900 0.052 0.000 1.248 10 Y CA 1.414 59.471 58.100 -0.071 0.000 1.359 10 Y CB -1.134 37.138 38.460 -0.313 0.000 1.407 10 Y HN 1.157 nan 8.280 nan 0.000 0.572 11 G N -1.118 107.706 108.800 0.040 0.000 2.212 11 G HA2 -0.326 3.600 3.960 -0.056 0.000 0.266 11 G HA3 -0.326 3.600 3.960 -0.056 0.000 0.266 11 G C 0.123 174.959 174.900 -0.106 0.000 0.978 11 G CA 0.440 45.556 45.100 0.026 0.000 0.632 11 G HN 0.465 nan 8.290 nan 0.000 0.537 12 L N -0.577 120.582 121.223 -0.106 0.000 2.313 12 L HA 0.579 4.885 4.340 -0.056 0.000 0.268 12 L C 0.021 176.859 176.870 -0.054 0.000 1.010 12 L CA -1.106 53.727 54.840 -0.012 0.000 0.814 12 L CB 1.587 43.719 42.059 0.122 0.000 1.304 12 L HN 0.072 nan 8.230 nan 0.000 0.441 13 N N 1.430 120.203 118.700 0.122 0.000 2.707 13 N HA 0.371 5.078 4.740 -0.056 0.000 0.235 13 N C -0.974 174.704 175.510 0.279 0.000 1.028 13 N CA -0.298 52.918 53.050 0.277 0.000 0.906 13 N CB 1.133 39.751 38.487 0.219 0.000 1.131 13 N HN 0.373 nan 8.380 nan 0.000 0.509 14 L N 3.291 124.725 121.223 0.351 0.000 2.315 14 L HA 0.343 4.649 4.340 -0.056 0.000 0.283 14 L C -0.592 176.549 176.870 0.452 0.000 1.089 14 L CA -0.509 54.533 54.840 0.336 0.000 0.833 14 L CB 0.403 42.677 42.059 0.359 0.000 1.170 14 L HN 0.156 nan 8.230 nan 0.000 0.442 15 V N 6.319 126.430 119.914 0.328 0.000 2.607 15 V HA 0.436 4.523 4.120 -0.056 0.000 0.289 15 V C -0.107 176.189 176.094 0.337 0.000 1.053 15 V CA -0.163 62.311 62.300 0.290 0.000 0.996 15 V CB 1.121 33.036 31.823 0.153 0.000 0.995 15 V HN 0.690 nan 8.190 nan 0.000 0.476 16 F N 1.003 121.044 119.950 0.152 0.000 2.645 16 F HA 0.744 5.249 4.527 -0.036 0.000 0.310 16 F C -1.010 174.865 175.800 0.124 0.000 1.102 16 F CA -1.191 56.875 58.000 0.109 0.000 0.952 16 F CB 1.492 40.555 39.000 0.105 0.000 1.326 16 F HN 0.291 nan 8.300 nan 0.000 0.456 17 D N 1.455 121.971 120.400 0.192 0.000 2.198 17 D HA 0.483 5.089 4.640 -0.056 0.000 0.247 17 D C -0.888 175.519 176.300 0.179 0.000 1.010 17 D CA -0.332 53.715 54.000 0.078 0.000 0.880 17 D CB 1.906 42.745 40.800 0.065 0.000 1.209 17 D HN 0.410 nan 8.370 nan 0.000 0.451 18 R N 0.844 121.389 120.500 0.075 0.000 2.744 18 R HA 0.780 5.086 4.340 -0.056 0.000 0.279 18 R C -1.809 174.479 176.300 -0.020 0.000 0.977 18 R CA -1.021 55.080 56.100 0.003 0.000 0.906 18 R CB 1.817 32.127 30.300 0.017 0.000 1.197 18 R HN 0.304 nan 8.270 nan 0.000 0.463 19 V N 1.876 121.769 119.914 -0.035 0.000 3.036 19 V HA 0.675 4.761 4.120 -0.056 0.000 0.288 19 V C -0.838 175.290 176.094 0.055 0.000 1.407 19 V CA 0.725 63.043 62.300 0.029 0.000 0.983 19 V CB 1.639 33.508 31.823 0.076 0.000 1.128 19 V HN 1.108 nan 8.190 nan 0.000 0.439 20 G N 4.509 113.333 108.800 0.040 0.000 2.699 20 G HA2 0.120 4.046 3.960 -0.056 0.000 0.686 20 G HA3 0.120 4.046 3.960 -0.056 0.000 0.686 20 G C -1.463 173.410 174.900 -0.045 0.000 1.301 20 G CA -0.309 44.807 45.100 0.027 0.000 0.816 20 G HN 0.910 nan 8.290 nan 0.000 0.595 21 K N 0.230 120.594 120.400 -0.061 0.000 2.426 21 K HA 0.909 5.195 4.320 -0.056 0.000 0.251 21 K C 0.569 177.089 176.600 -0.134 0.000 0.941 21 K CA 0.404 56.643 56.287 -0.080 0.000 0.808 21 K CB 1.529 33.994 32.500 -0.059 0.000 1.265 21 K HN 2.498 nan 8.250 nan 0.000 0.432 22 G N 1.731 110.451 108.800 -0.134 0.000 2.331 22 G HA2 -0.084 3.842 3.960 -0.056 0.000 0.479 22 G HA3 -0.084 3.842 3.960 -0.056 0.000 0.479 22 G C -2.985 171.811 174.900 -0.173 0.000 1.262 22 G CA -1.212 43.773 45.100 -0.192 0.000 1.029 22 G HN 0.348 nan 8.290 nan 0.000 0.487 23 P HA 0.190 nan 4.420 nan 0.000 0.261 23 P C -2.173 175.065 177.300 -0.102 0.000 1.165 23 P CA -0.157 62.847 63.100 -0.160 0.000 0.759 23 P CB 0.257 31.832 31.700 -0.208 0.000 0.772 24 P HA 0.122 nan 4.420 nan 0.000 0.279 24 P C -0.967 176.330 177.300 -0.005 0.000 1.239 24 P CA 0.120 63.250 63.100 0.049 0.000 0.789 24 P CB 0.889 32.647 31.700 0.096 0.000 0.933 25 V N 4.100 124.040 119.914 0.043 0.000 2.623 25 V HA 0.294 4.380 4.120 -0.056 0.000 0.304 25 V C 0.140 176.359 176.094 0.208 0.000 1.054 25 V CA -0.656 61.671 62.300 0.045 0.000 0.882 25 V CB 1.921 33.665 31.823 -0.132 0.000 1.002 25 V HN 0.367 nan 8.190 nan 0.000 0.424 26 L N 5.574 126.889 121.223 0.153 0.000 2.289 26 L HA 0.595 4.901 4.340 -0.056 0.000 0.285 26 L C -0.654 176.184 176.870 -0.054 0.000 1.049 26 L CA -0.475 54.422 54.840 0.095 0.000 0.804 26 L CB 1.224 43.321 42.059 0.064 0.000 1.195 26 L HN 0.402 nan 8.230 nan 0.000 0.428 27 L N 4.783 125.854 121.223 -0.252 0.000 2.276 27 L HA 0.529 4.835 4.340 -0.056 0.000 0.286 27 L C -0.650 176.004 176.870 -0.359 0.000 1.024 27 L CA -0.642 53.737 54.840 -0.767 0.000 0.826 27 L CB 1.639 42.716 42.059 -1.637 0.000 1.211 27 L HN 0.309 nan 8.230 nan 0.000 0.422 28 V N 2.836 122.767 119.914 0.028 0.000 2.443 28 V HA 0.836 4.922 4.120 -0.056 0.000 0.293 28 V C 0.122 176.458 176.094 0.403 0.000 1.021 28 V CA -0.227 62.199 62.300 0.209 0.000 0.848 28 V CB 1.337 33.217 31.823 0.095 0.000 0.998 28 V HN 0.943 nan 8.190 nan 0.000 0.424 29 A N 3.467 126.508 122.820 0.369 0.000 2.566 29 A HA 0.789 5.075 4.320 -0.056 0.000 0.291 29 A C 0.674 178.248 177.584 -0.017 0.000 1.278 29 A CA -0.355 51.761 52.037 0.133 0.000 0.711 29 A CB 0.683 19.684 19.000 0.002 0.000 1.332 29 A HN 0.604 nan 8.150 nan 0.000 0.478 30 E N 0.147 120.240 120.200 -0.179 0.000 2.070 30 E HA -0.019 4.297 4.350 -0.056 0.000 0.197 30 E C 0.013 176.538 176.600 -0.124 0.000 1.004 30 E CA 2.284 58.459 56.400 -0.375 0.000 0.805 30 E CB -0.111 29.347 29.700 -0.403 0.000 0.744 30 E HN 0.660 nan 8.360 nan 0.000 0.451 31 E N -3.065 117.138 120.200 0.004 0.000 2.429 31 E HA 0.582 4.898 4.350 -0.056 0.000 0.280 31 E C 0.028 176.731 176.600 0.172 0.000 1.068 31 E CA -0.138 56.322 56.400 0.100 0.000 0.837 31 E CB 0.203 29.964 29.700 0.102 0.000 1.357 31 E HN -0.065 nan 8.360 nan 0.000 0.455 32 A N 0.981 123.920 122.820 0.197 0.000 1.958 32 A HA -0.262 4.025 4.320 -0.056 0.000 0.221 32 A C 1.956 179.688 177.584 0.247 0.000 1.178 32 A CA 2.911 55.103 52.037 0.258 0.000 0.642 32 A CB -1.440 17.657 19.000 0.162 0.000 0.816 32 A HN 0.939 nan 8.150 nan 0.000 0.453 33 S N -0.883 114.891 115.700 0.123 0.000 2.547 33 S HA -0.048 4.388 4.470 -0.056 0.000 0.235 33 S C 1.365 175.964 174.600 -0.001 0.000 0.980 33 S CA 0.545 58.784 58.200 0.066 0.000 0.941 33 S CB -0.304 62.916 63.200 0.033 0.000 0.763 33 S HN 0.536 nan 8.310 nan 0.000 0.532 34 R N -0.005 120.451 120.500 -0.073 0.000 2.325 34 R HA 0.128 4.434 4.340 -0.056 0.000 0.214 34 R C -0.923 175.031 176.300 -0.576 0.000 0.961 34 R CA 0.089 55.988 56.100 -0.335 0.000 1.086 34 R CB -0.491 29.538 30.300 -0.452 0.000 1.037 34 R HN 0.628 nan 8.270 nan 0.000 0.493 35 W N 1.385 122.656 121.300 -0.048 0.000 1.759 35 W HA 0.310 4.947 4.660 -0.038 0.000 0.291 35 W C -1.535 174.942 176.519 -0.069 0.000 0.855 35 W CA -1.636 55.667 57.345 -0.071 0.000 2.167 35 W CB 0.869 30.273 29.460 -0.093 0.000 2.351 35 W HN -0.060 nan 8.180 nan 0.000 0.423 36 P HA -0.188 nan 4.420 nan 0.000 0.218 36 P C 0.693 178.009 177.300 0.027 0.000 1.149 36 P CA 1.391 64.508 63.100 0.027 0.000 0.817 36 P CB 0.258 31.952 31.700 -0.011 0.000 0.785 37 E N 1.190 121.409 120.200 0.030 0.000 2.468 37 E HA 0.096 4.413 4.350 -0.056 0.000 0.263 37 E C -0.119 176.485 176.600 0.007 0.000 1.192 37 E CA -0.179 56.232 56.400 0.019 0.000 1.016 37 E CB 0.103 29.818 29.700 0.026 0.000 0.980 37 E HN 0.061 nan 8.360 nan 0.000 0.467 38 A N 2.634 125.457 122.820 0.005 0.000 2.276 38 A HA 0.410 4.696 4.320 -0.056 0.000 0.300 38 A C 0.116 177.692 177.584 -0.014 0.000 1.235 38 A CA -0.662 51.376 52.037 0.003 0.000 0.867 38 A CB 0.055 19.066 19.000 0.019 0.000 1.137 38 A HN 0.511 nan 8.150 nan 0.000 0.527 39 L N 4.719 125.910 121.223 -0.053 0.000 2.371 39 L HA 0.345 4.652 4.340 -0.056 0.000 0.272 39 L C -1.469 175.463 176.870 0.103 0.000 1.124 39 L CA -1.610 53.163 54.840 -0.112 0.000 0.816 39 L CB 0.687 42.504 42.059 -0.404 0.000 1.129 39 L HN 0.583 nan 8.230 nan 0.000 0.448 40 P HA 0.088 nan 4.420 nan 0.000 0.269 40 P C -0.763 176.769 177.300 0.387 0.000 1.215 40 P CA -0.320 62.961 63.100 0.301 0.000 0.780 40 P CB 0.748 32.655 31.700 0.345 0.000 0.898 41 E N -0.128 120.206 120.200 0.225 0.000 2.374 41 E HA 0.385 4.701 4.350 -0.056 0.000 0.260 41 E C 0.920 177.547 176.600 0.044 0.000 1.101 41 E CA -0.005 56.474 56.400 0.132 0.000 0.907 41 E CB 0.221 29.954 29.700 0.055 0.000 1.014 41 E HN 0.797 nan 8.360 nan 0.000 0.427 42 G N 0.860 109.599 108.800 -0.103 0.000 2.179 42 G HA2 -0.235 3.691 3.960 -0.056 0.000 0.220 42 G HA3 -0.235 3.691 3.960 -0.056 0.000 0.220 42 G C -0.636 173.853 174.900 -0.685 0.000 0.990 42 G CA -0.233 44.639 45.100 -0.380 0.000 0.646 42 G HN 0.405 nan 8.290 nan 0.000 0.517 43 Y N -0.174 119.962 120.300 -0.274 0.000 2.524 43 Y HA 0.697 5.202 4.550 -0.075 0.000 0.347 43 Y C 0.263 175.835 175.900 -0.546 0.000 1.005 43 Y CA -0.613 57.165 58.100 -0.538 0.000 1.025 43 Y CB 2.136 39.963 38.460 -1.055 0.000 1.275 43 Y HN 0.489 nan 8.280 nan 0.000 0.460 44 A N 3.311 125.963 122.820 -0.281 0.000 2.366 44 A HA 0.604 4.890 4.320 -0.056 0.000 0.322 44 A C -1.225 176.192 177.584 -0.278 0.000 1.397 44 A CA -0.363 51.544 52.037 -0.217 0.000 0.984 44 A CB -0.782 18.182 19.000 -0.060 0.000 1.149 44 A HN 0.628 nan 8.150 nan 0.000 0.540 45 F N 1.421 121.288 119.950 -0.139 0.000 2.396 45 F HA 0.439 4.942 4.527 -0.041 0.000 0.343 45 F C -0.280 175.343 175.800 -0.296 0.000 1.104 45 F CA 0.220 58.142 58.000 -0.130 0.000 1.161 45 F CB 1.095 40.026 39.000 -0.117 0.000 1.146 45 F HN 0.518 nan 8.300 nan 0.000 0.522 46 Y N 3.636 124.058 120.300 0.203 0.000 2.338 46 Y HA 0.470 4.999 4.550 -0.035 0.000 0.328 46 Y C -1.029 174.878 175.900 0.012 0.000 0.965 46 Y CA -1.040 57.160 58.100 0.167 0.000 1.208 46 Y CB 1.131 39.687 38.460 0.161 0.000 1.132 46 Y HN 0.274 nan 8.280 nan 0.000 0.469 47 L N 5.129 126.436 121.223 0.139 0.000 2.264 47 L HA 0.409 4.715 4.340 -0.056 0.000 0.287 47 L C -0.369 176.557 176.870 0.093 0.000 1.039 47 L CA -0.163 54.675 54.840 -0.004 0.000 0.829 47 L CB 0.381 42.426 42.059 -0.024 0.000 1.211 47 L HN 0.495 nan 8.230 nan 0.000 0.427 48 L N 2.278 123.501 121.223 0.001 0.000 2.395 48 L HA 0.351 4.657 4.340 -0.056 0.000 0.269 48 L C -0.310 176.609 176.870 0.081 0.000 1.133 48 L CA -0.428 54.408 54.840 -0.006 0.000 0.812 48 L CB 0.946 42.894 42.059 -0.186 0.000 1.125 48 L HN 0.484 nan 8.230 nan 0.000 0.452 49 D N 2.939 123.402 120.400 0.105 0.000 2.454 49 D HA 0.374 4.980 4.640 -0.056 0.000 0.225 49 D C -0.035 176.323 176.300 0.098 0.000 1.081 49 D CA -0.235 53.834 54.000 0.115 0.000 0.864 49 D CB 0.968 41.845 40.800 0.129 0.000 1.040 49 D HN 0.222 nan 8.370 nan 0.000 0.517 50 L N 3.129 124.403 121.223 0.085 0.000 2.483 50 L HA 0.177 4.483 4.340 -0.056 0.000 0.276 50 L C -1.809 175.142 176.870 0.136 0.000 1.213 50 L CA -1.532 53.355 54.840 0.078 0.000 0.843 50 L CB 0.009 42.096 42.059 0.046 0.000 1.107 50 L HN 0.103 nan 8.230 nan 0.000 0.487 51 P HA -0.030 nan 4.420 nan 0.000 0.258 51 P C 0.695 177.960 177.300 -0.058 0.000 1.172 51 P CA 1.168 64.190 63.100 -0.131 0.000 0.762 51 P CB 0.542 31.987 31.700 -0.424 0.000 0.764 52 G N 1.765 110.491 108.800 -0.125 0.000 2.234 52 G HA2 -0.220 3.707 3.960 -0.056 0.000 0.235 52 G HA3 -0.220 3.707 3.960 -0.056 0.000 0.235 52 G C -0.407 174.220 174.900 -0.454 0.000 0.997 52 G CA -0.419 44.482 45.100 -0.333 0.000 0.623 52 G HN 0.453 nan 8.290 nan 0.000 0.514 53 Y N -0.053 120.229 120.300 -0.030 0.000 2.524 53 Y HA 0.574 5.090 4.550 -0.056 0.000 0.344 53 Y C 1.388 177.289 175.900 0.003 0.000 1.012 53 Y CA 0.103 58.196 58.100 -0.012 0.000 1.068 53 Y CB 1.431 39.886 38.460 -0.008 0.000 1.249 53 Y HN 1.100 nan 8.280 nan 0.000 0.468 54 G N 1.751 110.652 108.800 0.170 0.000 2.629 54 G HA2 -0.375 3.551 3.960 -0.056 0.000 0.313 54 G HA3 -0.375 3.551 3.960 -0.056 0.000 0.313 54 G C 0.779 175.722 174.900 0.073 0.000 1.217 54 G CA 0.803 45.967 45.100 0.107 0.000 0.994 54 G HN 0.741 nan 8.290 nan 0.000 0.549 55 R N 0.597 121.143 120.500 0.075 0.000 2.334 55 R HA 0.284 4.591 4.340 -0.056 0.000 0.220 55 R C 0.224 176.563 176.300 0.065 0.000 0.917 55 R CA 0.720 56.856 56.100 0.060 0.000 1.073 55 R CB 0.279 30.616 30.300 0.061 0.000 1.056 55 R HN 0.293 nan 8.270 nan 0.000 0.506 56 T N 1.264 115.861 114.554 0.071 0.000 2.853 56 T HA 0.121 4.437 4.350 -0.056 0.000 0.317 56 T C -0.355 174.354 174.700 0.016 0.000 1.059 56 T CA -0.471 61.666 62.100 0.062 0.000 0.954 56 T CB 1.179 70.092 68.868 0.075 0.000 0.994 56 T HN 0.103 nan 8.240 nan 0.000 0.479 57 E N 2.121 122.328 120.200 0.011 0.000 2.480 57 E HA 0.400 4.716 4.350 -0.056 0.000 0.258 57 E C 0.462 177.042 176.600 -0.034 0.000 0.984 57 E CA 0.117 56.509 56.400 -0.013 0.000 0.930 57 E CB 0.321 30.023 29.700 0.004 0.000 0.936 57 E HN 0.873 nan 8.360 nan 0.000 0.466 58 G N 4.185 112.944 108.800 -0.068 0.000 2.368 58 G HA2 0.244 4.170 3.960 -0.056 0.000 0.293 58 G HA3 0.244 4.170 3.960 -0.056 0.000 0.293 58 G C -2.942 171.891 174.900 -0.113 0.000 1.467 58 G CA -0.935 44.111 45.100 -0.090 0.000 0.804 58 G HN 0.420 nan 8.290 nan 0.000 0.535 59 P HA 0.563 nan 4.420 nan 0.000 0.281 59 P C -0.730 176.500 177.300 -0.117 0.000 1.264 59 P CA -0.648 62.396 63.100 -0.094 0.000 0.824 59 P CB 1.383 33.052 31.700 -0.053 0.000 1.092 60 R N 1.119 121.551 120.500 -0.114 0.000 2.370 60 R HA 0.380 4.687 4.340 -0.056 0.000 0.309 60 R C 0.260 176.538 176.300 -0.036 0.000 1.059 60 R CA 0.561 56.604 56.100 -0.095 0.000 0.981 60 R CB -0.662 29.586 30.300 -0.086 0.000 0.972 60 R HN 0.521 nan 8.270 nan 0.000 0.437 61 M N 1.585 121.183 119.600 -0.002 0.000 2.716 61 M HA 0.549 4.995 4.480 -0.056 0.000 0.307 61 M C -0.057 176.259 176.300 0.026 0.000 1.223 61 M CA -1.087 54.217 55.300 0.007 0.000 0.871 61 M CB 2.180 34.782 32.600 0.003 0.000 1.739 61 M HN 0.634 nan 8.290 nan 0.000 0.475 62 A N 1.307 124.131 122.820 0.007 0.000 2.406 62 A HA 0.363 4.649 4.320 -0.056 0.000 0.243 62 A C -2.111 175.465 177.584 -0.013 0.000 1.082 62 A CA -1.040 50.993 52.037 -0.007 0.000 0.786 62 A CB -0.537 18.442 19.000 -0.035 0.000 1.029 62 A HN 0.631 nan 8.150 nan 0.000 0.495 63 P HA -0.151 nan 4.420 nan 0.000 0.218 63 P C 1.067 178.298 177.300 -0.115 0.000 1.149 63 P CA 1.496 64.589 63.100 -0.011 0.000 0.817 63 P CB 0.160 31.894 31.700 0.057 0.000 0.785 64 E N 0.276 120.248 120.200 -0.380 0.000 2.152 64 E HA -0.177 4.139 4.350 -0.056 0.000 0.192 64 E C 1.698 178.260 176.600 -0.063 0.000 0.983 64 E CA 1.218 57.300 56.400 -0.529 0.000 0.818 64 E CB -0.960 28.303 29.700 -0.728 0.000 0.758 64 E HN 0.392 nan 8.360 nan 0.000 0.467 65 E N 0.932 121.120 120.200 -0.019 0.000 2.072 65 E HA -0.016 4.300 4.350 -0.056 0.000 0.190 65 E C 2.350 179.065 176.600 0.191 0.000 0.982 65 E CA 0.607 57.052 56.400 0.076 0.000 0.803 65 E CB -0.092 29.628 29.700 0.033 0.000 0.755 65 E HN 0.173 nan 8.360 nan 0.000 0.453 66 L N 0.537 121.845 121.223 0.142 0.000 2.093 66 L HA -0.143 4.163 4.340 -0.056 0.000 0.208 66 L C 2.538 179.535 176.870 0.211 0.000 1.085 66 L CA 0.839 55.791 54.840 0.186 0.000 0.755 66 L CB -0.433 41.684 42.059 0.097 0.000 0.904 66 L HN 0.148 nan 8.230 nan 0.000 0.435 67 A N -0.696 122.206 122.820 0.138 0.000 1.972 67 A HA -0.259 4.027 4.320 -0.056 0.000 0.219 67 A C 1.956 179.580 177.584 0.067 0.000 1.169 67 A CA 1.635 53.732 52.037 0.100 0.000 0.635 67 A CB -0.758 18.296 19.000 0.089 0.000 0.810 67 A HN 0.428 nan 8.150 nan 0.000 0.446 68 H N -2.397 116.724 119.070 0.085 0.000 2.389 68 H HA -0.036 4.489 4.556 -0.052 0.000 0.299 68 H C 1.636 176.998 175.328 0.055 0.000 1.081 68 H CA 2.096 58.159 56.048 0.025 0.000 1.345 68 H CB -0.187 29.509 29.762 -0.110 0.000 1.393 68 H HN 0.541 nan 8.280 nan 0.000 0.520 69 F N -0.561 119.495 119.950 0.177 0.000 2.134 69 F HA -0.215 4.277 4.527 -0.059 0.000 0.299 69 F C 2.379 178.297 175.800 0.197 0.000 1.097 69 F CA 0.929 59.063 58.000 0.223 0.000 1.264 69 F CB -0.434 38.661 39.000 0.158 0.000 1.001 69 F HN -0.032 nan 8.300 nan 0.000 0.479 70 V N -0.224 119.866 119.914 0.294 0.000 2.295 70 V HA -0.343 3.744 4.120 -0.056 0.000 0.246 70 V C 2.548 178.745 176.094 0.173 0.000 1.049 70 V CA 1.858 64.272 62.300 0.190 0.000 1.024 70 V CB -1.357 30.535 31.823 0.116 0.000 0.648 70 V HN 0.371 nan 8.190 nan 0.000 0.447 71 A N 0.447 123.333 122.820 0.109 0.000 1.877 71 A HA -0.111 4.175 4.320 -0.056 0.000 0.216 71 A C 2.445 180.075 177.584 0.077 0.000 1.186 71 A CA 2.013 54.085 52.037 0.058 0.000 0.620 71 A CB -1.342 17.645 19.000 -0.021 0.000 0.822 71 A HN 0.537 nan 8.150 nan 0.000 0.443 72 G N -1.258 107.616 108.800 0.124 0.000 2.440 72 G HA2 -0.275 3.651 3.960 -0.056 0.000 0.218 72 G HA3 -0.275 3.651 3.960 -0.056 0.000 0.218 72 G C 1.479 176.402 174.900 0.039 0.000 1.154 72 G CA 1.214 46.364 45.100 0.084 0.000 0.767 72 G HN 0.501 nan 8.290 nan 0.000 0.552 73 F N 2.353 122.285 119.950 -0.029 0.000 2.102 73 F HA 0.030 4.513 4.527 -0.073 0.000 0.298 73 F C 2.824 178.519 175.800 -0.175 0.000 1.105 73 F CA 1.521 59.463 58.000 -0.097 0.000 1.239 73 F CB -0.274 38.679 39.000 -0.078 0.000 0.991 73 F HN 0.231 nan 8.300 nan 0.000 0.474 74 A N -0.398 122.429 122.820 0.011 0.000 1.908 74 A HA -0.185 4.101 4.320 -0.056 0.000 0.218 74 A C 2.337 179.797 177.584 -0.207 0.000 1.181 74 A CA 1.958 53.921 52.037 -0.124 0.000 0.627 74 A CB -1.524 17.470 19.000 -0.011 0.000 0.818 74 A HN 0.397 nan 8.150 nan 0.000 0.445 75 V N -1.017 118.811 119.914 -0.143 0.000 2.591 75 V HA -0.154 3.932 4.120 -0.056 0.000 0.249 75 V C 2.308 178.287 176.094 -0.191 0.000 1.053 75 V CA 2.468 64.684 62.300 -0.139 0.000 1.068 75 V CB -0.250 31.521 31.823 -0.086 0.000 0.689 75 V HN 0.591 nan 8.190 nan 0.000 0.462 76 M N -0.362 119.095 119.600 -0.239 0.000 2.159 76 M HA -0.032 4.414 4.480 -0.056 0.000 0.263 76 M C 1.669 177.764 176.300 -0.342 0.000 1.063 76 M CA 1.939 57.079 55.300 -0.267 0.000 1.110 76 M CB -0.120 32.313 32.600 -0.278 0.000 1.374 76 M HN 0.227 nan 8.290 nan 0.000 0.411 77 M N -0.559 118.734 119.600 -0.512 0.000 2.505 77 M HA 0.122 4.568 4.480 -0.056 0.000 0.230 77 M C 0.419 176.501 176.300 -0.364 0.000 1.153 77 M CA 0.306 55.276 55.300 -0.550 0.000 0.997 77 M CB -1.453 30.540 32.600 -1.012 0.000 1.606 77 M HN 0.510 nan 8.290 nan 0.000 0.481 78 N N 1.241 119.779 118.700 -0.270 0.000 2.727 78 N HA -0.181 4.525 4.740 -0.056 0.000 0.249 78 N C 0.013 175.417 175.510 -0.177 0.000 1.048 78 N CA -0.174 52.768 53.050 -0.181 0.000 0.714 78 N CB -0.622 37.783 38.487 -0.136 0.000 0.959 78 N HN 0.417 nan 8.380 nan 0.000 0.544 79 L N -0.321 120.770 121.223 -0.220 0.000 2.591 79 L HA 0.217 4.523 4.340 -0.056 0.000 0.228 79 L C 1.870 178.673 176.870 -0.111 0.000 1.133 79 L CA 0.558 55.287 54.840 -0.185 0.000 0.880 79 L CB -0.376 41.525 42.059 -0.264 0.000 1.033 79 L HN 0.553 nan 8.230 nan 0.000 0.450 80 G N 1.143 109.886 108.800 -0.094 0.000 2.536 80 G HA2 -0.340 3.586 3.960 -0.056 0.000 0.280 80 G HA3 -0.340 3.586 3.960 -0.056 0.000 0.280 80 G C 0.177 175.054 174.900 -0.038 0.000 1.152 80 G CA 0.040 45.104 45.100 -0.060 0.000 0.970 80 G HN 0.483 nan 8.290 nan 0.000 0.549 81 A N 2.030 124.840 122.820 -0.017 0.000 3.064 81 A HA 0.728 5.014 4.320 -0.056 0.000 0.339 81 A C -1.416 176.198 177.584 0.050 0.000 1.078 81 A CA 0.008 52.059 52.037 0.024 0.000 0.869 81 A CB 0.539 19.563 19.000 0.041 0.000 1.067 81 A HN 0.784 nan 8.150 nan 0.000 0.480 82 P HA 0.146 nan 4.420 nan 0.000 0.272 82 P C -0.610 176.810 177.300 0.200 0.000 1.223 82 P CA -0.138 62.991 63.100 0.049 0.000 0.784 82 P CB 0.680 32.395 31.700 0.026 0.000 0.923 83 W N 1.097 122.402 121.300 0.009 0.000 2.202 83 W HA 0.264 4.896 4.660 -0.045 0.000 0.332 83 W C -0.259 176.264 176.519 0.008 0.000 1.263 83 W CA -0.298 57.052 57.345 0.007 0.000 1.223 83 W CB 0.215 29.676 29.460 0.002 0.000 1.128 83 W HN -0.004 nan 8.180 nan 0.000 0.573 84 V N 5.432 125.481 119.914 0.225 0.000 2.350 84 V HA 0.302 4.389 4.120 -0.056 0.000 0.285 84 V C 0.150 176.308 176.094 0.107 0.000 1.014 84 V CA -1.036 61.341 62.300 0.129 0.000 0.831 84 V CB 0.731 32.609 31.823 0.092 0.000 1.000 84 V HN 0.239 nan 8.190 nan 0.000 0.433 85 L N 5.890 127.164 121.223 0.085 0.000 2.350 85 L HA 0.594 4.900 4.340 -0.056 0.000 0.275 85 L C -0.473 176.543 176.870 0.243 0.000 1.099 85 L CA -0.305 54.610 54.840 0.125 0.000 0.808 85 L CB 1.244 43.338 42.059 0.057 0.000 1.149 85 L HN 0.443 nan 8.230 nan 0.000 0.442 86 L N 3.361 124.766 121.223 0.303 0.000 2.354 86 L HA 0.698 5.005 4.340 -0.056 0.000 0.269 86 L C -0.359 176.645 176.870 0.223 0.000 1.005 86 L CA -0.674 54.340 54.840 0.291 0.000 0.819 86 L CB 2.333 44.472 42.059 0.134 0.000 1.311 86 L HN 0.582 nan 8.230 nan 0.000 0.423 87 R N 0.488 121.044 120.500 0.093 0.000 2.629 87 R HA 0.580 4.886 4.340 -0.056 0.000 0.266 87 R C 0.146 176.353 176.300 -0.155 0.000 1.051 87 R CA 0.350 56.349 56.100 -0.168 0.000 0.895 87 R CB 2.053 31.968 30.300 -0.642 0.000 1.246 87 R HN 0.800 nan 8.270 nan 0.000 0.459 88 G N 2.523 111.227 108.800 -0.159 0.000 2.611 88 G HA2 -0.397 3.529 3.960 -0.056 0.000 0.301 88 G HA3 -0.397 3.529 3.960 -0.056 0.000 0.301 88 G C 0.564 175.404 174.900 -0.101 0.000 1.233 88 G CA 0.462 45.479 45.100 -0.138 0.000 0.993 88 G HN 0.604 nan 8.290 nan 0.000 0.553 89 L N 2.014 123.157 121.223 -0.134 0.000 2.081 89 L HA 0.089 4.395 4.340 -0.056 0.000 0.212 89 L C 3.021 179.851 176.870 -0.066 0.000 1.080 89 L CA 3.305 58.069 54.840 -0.125 0.000 0.754 89 L CB -1.132 40.766 42.059 -0.268 0.000 0.893 89 L HN 1.155 nan 8.230 nan 0.000 0.433 90 G N -0.530 108.243 108.800 -0.045 0.000 2.450 90 G HA2 -0.269 3.657 3.960 -0.056 0.000 0.220 90 G HA3 -0.269 3.657 3.960 -0.056 0.000 0.220 90 G C 1.605 176.529 174.900 0.040 0.000 1.130 90 G CA 1.080 46.195 45.100 0.025 0.000 0.760 90 G HN 0.484 nan 8.290 nan 0.000 0.557 91 L N 0.560 121.795 121.223 0.020 0.000 2.127 91 L HA -0.118 4.188 4.340 -0.056 0.000 0.211 91 L C 3.302 180.189 176.870 0.028 0.000 1.089 91 L CA 0.985 55.837 54.840 0.020 0.000 0.757 91 L CB -0.362 41.696 42.059 -0.002 0.000 0.899 91 L HN 0.311 nan 8.230 nan 0.000 0.434 92 A N -0.514 122.325 122.820 0.031 0.000 2.121 92 A HA -0.092 4.194 4.320 -0.056 0.000 0.218 92 A C 2.062 179.713 177.584 0.112 0.000 1.154 92 A CA 1.114 53.186 52.037 0.059 0.000 0.679 92 A CB -0.330 18.702 19.000 0.053 0.000 0.795 92 A HN 0.299 nan 8.150 nan 0.000 0.458 93 L N -0.682 120.601 121.223 0.100 0.000 2.270 93 L HA 0.102 4.408 4.340 -0.056 0.000 0.210 93 L C 2.623 179.560 176.870 0.111 0.000 1.104 93 L CA 1.185 56.110 54.840 0.142 0.000 0.804 93 L CB -0.985 41.136 42.059 0.103 0.000 0.937 93 L HN 0.372 nan 8.230 nan 0.000 0.450 94 G N 1.006 109.839 108.800 0.054 0.000 2.732 94 G HA2 -0.314 3.612 3.960 -0.056 0.000 0.222 94 G HA3 -0.314 3.612 3.960 -0.056 0.000 0.222 94 G C -0.538 174.343 174.900 -0.031 0.000 1.203 94 G CA 1.361 46.468 45.100 0.012 0.000 0.780 94 G HN 0.300 nan 8.290 nan 0.000 0.621 95 P HA -0.093 nan 4.420 nan 0.000 0.215 95 P C 1.573 178.734 177.300 -0.231 0.000 1.157 95 P CA 1.459 64.437 63.100 -0.204 0.000 0.868 95 P CB -0.189 31.319 31.700 -0.320 0.000 0.788 96 H N -1.075 117.995 119.070 0.000 0.000 2.423 96 H HA -0.003 4.518 4.556 -0.059 0.000 0.297 96 H C 2.102 177.412 175.328 -0.030 0.000 1.075 96 H CA 0.966 57.009 56.048 -0.007 0.000 1.342 96 H CB -0.848 28.919 29.762 0.010 0.000 1.395 96 H HN 0.160 nan 8.280 nan 0.000 0.530 97 L N 0.768 122.034 121.223 0.071 0.000 2.027 97 L HA -0.150 4.157 4.340 -0.056 0.000 0.206 97 L C 2.624 179.496 176.870 0.003 0.000 1.074 97 L CA 1.063 55.921 54.840 0.030 0.000 0.745 97 L CB -0.194 41.888 42.059 0.039 0.000 0.898 97 L HN 0.164 nan 8.230 nan 0.000 0.433 98 E N 0.226 120.419 120.200 -0.012 0.000 2.085 98 E HA -0.239 4.077 4.350 -0.056 0.000 0.194 98 E C 2.237 178.826 176.600 -0.018 0.000 0.994 98 E CA 1.441 57.828 56.400 -0.021 0.000 0.801 98 E CB -0.236 29.440 29.700 -0.040 0.000 0.743 98 E HN 0.490 nan 8.360 nan 0.000 0.453 99 A N 1.017 123.824 122.820 -0.022 0.000 2.019 99 A HA -0.098 4.189 4.320 -0.056 0.000 0.219 99 A C 2.184 179.763 177.584 -0.009 0.000 1.164 99 A CA 0.836 52.867 52.037 -0.011 0.000 0.644 99 A CB -0.462 18.538 19.000 0.001 0.000 0.805 99 A HN 0.164 nan 8.150 nan 0.000 0.449 100 L N -1.552 119.657 121.223 -0.024 0.000 2.591 100 L HA 0.212 4.518 4.340 -0.056 0.000 0.228 100 L C 1.591 178.449 176.870 -0.020 0.000 1.133 100 L CA 0.545 55.357 54.840 -0.046 0.000 0.880 100 L CB -0.090 41.901 42.059 -0.113 0.000 1.033 100 L HN 0.575 nan 8.230 nan 0.000 0.450 101 G N 0.170 108.967 108.800 -0.006 0.000 2.159 101 G HA2 -0.216 3.711 3.960 -0.056 0.000 0.227 101 G HA3 -0.216 3.711 3.960 -0.056 0.000 0.227 101 G C 0.018 174.932 174.900 0.023 0.000 0.986 101 G CA -0.450 44.654 45.100 0.007 0.000 0.651 101 G HN 0.167 nan 8.290 nan 0.000 0.523 102 L N 0.969 122.206 121.223 0.024 0.000 2.317 102 L HA 0.648 4.954 4.340 -0.056 0.000 0.281 102 L C 0.253 177.146 176.870 0.039 0.000 1.024 102 L CA -1.298 53.572 54.840 0.050 0.000 0.810 102 L CB 1.329 43.420 42.059 0.052 0.000 1.240 102 L HN -0.046 nan 8.230 nan 0.000 0.427 103 R N 2.507 123.042 120.500 0.060 0.000 2.234 103 R HA 0.531 4.837 4.340 -0.056 0.000 0.324 103 R C -0.365 175.907 176.300 -0.046 0.000 1.054 103 R CA -0.483 55.597 56.100 -0.033 0.000 0.912 103 R CB 1.020 31.244 30.300 -0.126 0.000 1.030 103 R HN 0.624 nan 8.270 nan 0.000 0.455 104 A N 4.652 127.435 122.820 -0.063 0.000 2.288 104 A HA 0.636 4.922 4.320 -0.056 0.000 0.320 104 A C -0.454 177.083 177.584 -0.078 0.000 1.217 104 A CA -0.664 51.352 52.037 -0.035 0.000 0.840 104 A CB 0.639 19.636 19.000 -0.006 0.000 1.179 104 A HN 0.622 nan 8.150 nan 0.000 0.504 105 L N 4.707 125.899 121.223 -0.052 0.000 2.325 105 L HA 0.443 4.749 4.340 -0.056 0.000 0.281 105 L C -2.249 174.633 176.870 0.019 0.000 1.004 105 L CA -2.072 52.730 54.840 -0.063 0.000 0.823 105 L CB 2.593 44.585 42.059 -0.112 0.000 1.236 105 L HN 0.516 nan 8.230 nan 0.000 0.415 106 P HA 0.132 nan 4.420 nan 0.000 0.276 106 P C -0.477 176.860 177.300 0.062 0.000 1.235 106 P CA -0.289 62.834 63.100 0.038 0.000 0.772 106 P CB 1.724 33.429 31.700 0.008 0.000 0.871 107 A N 2.453 125.333 122.820 0.100 0.000 2.643 107 A HA 0.154 4.440 4.320 -0.056 0.000 0.295 107 A C 1.521 179.117 177.584 0.020 0.000 1.065 107 A CA -0.108 51.998 52.037 0.116 0.000 0.986 107 A CB -0.288 18.887 19.000 0.291 0.000 1.212 107 A HN 0.405 nan 8.150 nan 0.000 0.516 108 E N 0.834 121.024 120.200 -0.016 0.000 2.023 108 E HA -0.118 4.198 4.350 -0.056 0.000 0.196 108 E C 1.909 178.470 176.600 -0.066 0.000 1.003 108 E CA 2.404 58.764 56.400 -0.067 0.000 0.809 108 E CB -0.378 29.292 29.700 -0.049 0.000 0.755 108 E HN 0.438 nan 8.360 nan 0.000 0.449 109 G N -0.520 108.260 108.800 -0.033 0.000 2.662 109 G HA2 0.120 4.046 3.960 -0.056 0.000 0.212 109 G HA3 0.120 4.046 3.960 -0.056 0.000 0.212 109 G C 0.239 175.131 174.900 -0.013 0.000 1.141 109 G CA 0.382 45.465 45.100 -0.028 0.000 0.797 109 G HN 0.136 nan 8.290 nan 0.000 0.531 110 V N 0.593 120.511 119.914 0.007 0.000 2.837 110 V HA 0.309 4.395 4.120 -0.056 0.000 0.310 110 V C -0.083 176.037 176.094 0.044 0.000 1.059 110 V CA -1.086 61.231 62.300 0.029 0.000 1.004 110 V CB 1.972 33.823 31.823 0.048 0.000 1.045 110 V HN 0.212 nan 8.190 nan 0.000 0.465 111 E N 0.942 121.171 120.200 0.048 0.000 2.343 111 E HA 0.186 4.502 4.350 -0.056 0.000 0.269 111 E C 0.789 177.438 176.600 0.082 0.000 1.047 111 E CA -0.426 56.010 56.400 0.060 0.000 0.874 111 E CB 1.755 31.480 29.700 0.042 0.000 1.033 111 E HN 0.422 nan 8.360 nan 0.000 0.409 112 V N 2.760 122.730 119.914 0.094 0.000 2.278 112 V HA -0.368 3.718 4.120 -0.056 0.000 0.251 112 V C 2.123 178.248 176.094 0.050 0.000 1.062 112 V CA 2.565 64.901 62.300 0.060 0.000 1.038 112 V CB -0.776 30.990 31.823 -0.095 0.000 0.646 112 V HN 0.868 nan 8.190 nan 0.000 0.447 113 A N -0.846 122.003 122.820 0.049 0.000 1.908 113 A HA -0.301 3.985 4.320 -0.056 0.000 0.218 113 A C 2.306 179.945 177.584 0.092 0.000 1.181 113 A CA 2.149 54.236 52.037 0.084 0.000 0.627 113 A CB -0.517 18.536 19.000 0.088 0.000 0.818 113 A HN 0.643 nan 8.150 nan 0.000 0.445 114 E N -0.458 119.793 120.200 0.085 0.000 2.107 114 E HA -0.087 4.230 4.350 -0.056 0.000 0.191 114 E C 1.903 178.564 176.600 0.102 0.000 0.982 114 E CA 1.028 57.485 56.400 0.096 0.000 0.809 114 E CB -0.063 29.688 29.700 0.085 0.000 0.756 114 E HN 0.342 nan 8.360 nan 0.000 0.459 115 V N 1.267 121.238 119.914 0.095 0.000 2.295 115 V HA -0.288 3.798 4.120 -0.056 0.000 0.246 115 V C 2.377 178.539 176.094 0.115 0.000 1.049 115 V CA 1.592 63.950 62.300 0.096 0.000 1.024 115 V CB -0.408 31.477 31.823 0.103 0.000 0.648 115 V HN 0.324 nan 8.190 nan 0.000 0.447 116 L N 0.586 121.885 121.223 0.126 0.000 2.027 116 L HA -0.134 4.172 4.340 -0.056 0.000 0.206 116 L C 2.739 179.709 176.870 0.166 0.000 1.074 116 L CA 1.833 56.780 54.840 0.178 0.000 0.745 116 L CB -0.825 41.234 42.059 -0.000 0.000 0.898 116 L HN 0.533 nan 8.230 nan 0.000 0.433 117 S N -1.404 114.363 115.700 0.111 0.000 2.383 117 S HA -0.143 4.294 4.470 -0.056 0.000 0.227 117 S C 2.088 176.647 174.600 -0.068 0.000 1.026 117 S CA 1.328 59.556 58.200 0.047 0.000 0.981 117 S CB -0.394 62.841 63.200 0.058 0.000 0.818 117 S HN 0.291 nan 8.310 nan 0.000 0.472 118 S N 1.459 117.175 115.700 0.026 0.000 2.371 118 S HA 0.081 4.517 4.470 -0.056 0.000 0.224 118 S C 1.952 176.567 174.600 0.025 0.000 1.029 118 S CA 0.884 59.124 58.200 0.067 0.000 0.978 118 S CB -0.294 63.043 63.200 0.228 0.000 0.833 118 S HN 0.344 nan 8.310 nan 0.000 0.466 119 K N 1.377 121.810 120.400 0.054 0.000 2.148 119 K HA 0.132 4.418 4.320 -0.056 0.000 0.204 119 K C 1.807 178.451 176.600 0.073 0.000 1.050 119 K CA 0.936 57.236 56.287 0.022 0.000 0.942 119 K CB -0.472 31.980 32.500 -0.081 0.000 0.724 119 K HN 0.348 nan 8.250 nan 0.000 0.446 120 L N -0.003 121.304 121.223 0.139 0.000 2.209 120 L HA -0.059 4.247 4.340 -0.056 0.000 0.207 120 L C 2.037 178.900 176.870 -0.011 0.000 1.094 120 L CA 0.797 55.733 54.840 0.160 0.000 0.790 120 L CB -0.029 42.145 42.059 0.192 0.000 0.932 120 L HN -0.004 nan 8.230 nan 0.000 0.447 121 S N -2.217 113.358 115.700 -0.210 0.000 2.468 121 S HA 0.098 4.534 4.470 -0.056 0.000 0.226 121 S C 0.194 174.578 174.600 -0.360 0.000 1.051 121 S CA 0.052 58.015 58.200 -0.396 0.000 0.943 121 S CB 0.066 62.818 63.200 -0.746 0.000 0.810 121 S HN 0.180 nan 8.310 nan 0.000 0.509 122 Y N 1.905 122.238 120.300 0.055 0.000 2.335 122 Y HA 0.563 5.081 4.550 -0.053 0.000 0.339 122 Y C 1.015 176.932 175.900 0.027 0.000 0.987 122 Y CA -0.207 57.915 58.100 0.036 0.000 1.140 122 Y CB 0.985 39.463 38.460 0.030 0.000 1.173 122 Y HN 0.370 nan 8.280 nan 0.000 0.486 123 G N 0.000 108.908 108.800 0.180 0.000 5.446 123 G HA2 0.000 3.926 3.960 -0.056 0.000 0.244 123 G HA3 0.000 3.926 3.960 -0.056 0.000 0.244 123 G CA 0.000 45.159 45.100 0.098 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925