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 1wlv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRDPFMEALG LKVLHLAPGE AVVAGEVRAD HLNLHGTAHG GFLYALADSA DATA SEQUENCE FALASNTRGP AVALSCRMDY FRPLGAGARV EARAVEVNLS RRTATYRVEV DATA SEQUENCE VSEGKLVALF TGTVFRL 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 R N 2.511 123.005 120.500 -0.009 0.000 2.537 2 R HA 0.311 4.651 4.340 -0.000 0.000 0.280 2 R C -1.001 175.302 176.300 0.006 0.000 1.058 2 R CA 0.261 56.360 56.100 -0.001 0.000 1.057 2 R CB 0.569 30.872 30.300 0.004 0.000 0.973 2 R HN 0.717 nan 8.270 nan 0.000 0.438 3 D N 5.509 125.916 120.400 0.012 0.000 2.454 3 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 3 D C -1.972 174.363 176.300 0.058 0.000 1.129 3 D CA -2.217 51.802 54.000 0.033 0.000 0.877 3 D CB 2.016 42.831 40.800 0.025 0.000 1.082 3 D HN 0.348 nan 8.370 nan 0.000 0.537 4 P HA -0.143 nan 4.420 nan 0.000 0.216 4 P C 1.320 178.715 177.300 0.159 0.000 1.153 4 P CA 0.697 63.855 63.100 0.097 0.000 0.858 4 P CB 0.081 31.835 31.700 0.091 0.000 0.789 5 F N -0.665 119.294 119.950 0.014 0.000 2.146 5 F HA -0.114 4.413 4.527 0.000 0.000 0.298 5 F C 2.215 178.031 175.800 0.027 0.000 1.096 5 F CA 1.399 59.414 58.000 0.025 0.000 1.275 5 F CB -0.845 38.169 39.000 0.024 0.000 1.008 5 F HN -0.198 nan 8.300 nan 0.000 0.480 6 M N -0.154 119.446 119.600 0.000 0.000 2.080 6 M HA -0.235 4.245 4.480 -0.000 0.000 0.260 6 M C 2.042 178.291 176.300 -0.086 0.000 1.068 6 M CA 1.998 57.236 55.300 -0.103 0.000 1.109 6 M CB -0.609 31.964 32.600 -0.044 0.000 1.342 6 M HN 0.138 nan 8.290 nan 0.000 0.405 7 E N 0.333 120.518 120.200 -0.025 0.000 2.150 7 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 7 E C 2.073 178.669 176.600 -0.006 0.000 0.985 7 E CA 1.158 57.554 56.400 -0.007 0.000 0.814 7 E CB -0.192 29.516 29.700 0.012 0.000 0.752 7 E HN 0.519 nan 8.360 nan 0.000 0.466 8 A N 1.307 124.118 122.820 -0.014 0.000 1.969 8 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 8 A C 2.079 179.655 177.584 -0.013 0.000 1.169 8 A CA 0.890 52.928 52.037 0.001 0.000 0.635 8 A CB -0.370 18.661 19.000 0.052 0.000 0.810 8 A HN 0.138 nan 8.150 nan 0.000 0.445 9 L N -1.228 119.936 121.223 -0.099 0.000 2.591 9 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 9 L C 1.573 178.538 176.870 0.157 0.000 1.133 9 L CA 0.458 55.321 54.840 0.039 0.000 0.880 9 L CB -0.328 41.618 42.059 -0.189 0.000 1.033 9 L HN 0.564 nan 8.230 nan 0.000 0.450 10 G N 0.955 109.797 108.800 0.069 0.000 2.147 10 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 10 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 10 G C 0.160 175.096 174.900 0.061 0.000 1.005 10 G CA -0.141 45.006 45.100 0.077 0.000 0.713 10 G HN 0.258 nan 8.290 nan 0.000 0.515 11 L N -0.045 121.184 121.223 0.010 0.000 2.349 11 L HA 0.548 4.888 4.340 -0.000 0.000 0.275 11 L C 0.662 177.518 176.870 -0.022 0.000 1.115 11 L CA -0.372 54.454 54.840 -0.024 0.000 0.820 11 L CB 1.353 43.351 42.059 -0.101 0.000 1.135 11 L HN 0.163 nan 8.230 nan 0.000 0.445 12 K N 2.259 122.649 120.400 -0.016 0.000 2.316 12 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 12 K C -1.182 175.406 176.600 -0.019 0.000 0.934 12 K CA -0.706 55.574 56.287 -0.012 0.000 0.802 12 K CB 2.190 34.691 32.500 0.003 0.000 1.171 12 K HN 0.329 nan 8.250 nan 0.000 0.426 13 V N 6.464 126.366 119.914 -0.020 0.000 2.455 13 V HA 0.080 4.200 4.120 -0.000 0.000 0.273 13 V C 1.207 177.301 176.094 0.001 0.000 1.045 13 V CA -0.069 62.218 62.300 -0.022 0.000 0.976 13 V CB 0.895 32.698 31.823 -0.033 0.000 0.993 13 V HN 0.828 nan 8.190 nan 0.000 0.475 14 L N 3.101 124.335 121.223 0.019 0.000 2.200 14 L HA 0.280 4.620 4.340 -0.000 0.000 0.200 14 L C 0.669 177.606 176.870 0.112 0.000 1.072 14 L CA 0.625 55.496 54.840 0.051 0.000 0.787 14 L CB 0.049 42.137 42.059 0.049 0.000 0.957 14 L HN 0.731 nan 8.230 nan 0.000 0.459 15 H N -0.731 118.329 119.070 -0.016 0.000 2.894 15 H HA 0.654 5.210 4.556 -0.000 0.000 0.367 15 H C -1.668 173.651 175.328 -0.016 0.000 1.144 15 H CA -0.841 55.200 56.048 -0.012 0.000 1.180 15 H CB 2.042 31.800 29.762 -0.007 0.000 1.758 15 H HN -0.164 nan 8.280 nan 0.000 0.541 16 L N 3.629 124.458 121.223 -0.658 0.000 2.464 16 L HA 0.897 5.237 4.340 -0.000 0.000 0.266 16 L C -1.529 175.000 176.870 -0.567 0.000 0.965 16 L CA 0.044 54.611 54.840 -0.456 0.000 0.833 16 L CB 1.614 43.538 42.059 -0.225 0.000 1.296 16 L HN 0.897 nan 8.230 nan 0.000 0.405 17 A N 4.209 126.833 122.820 -0.327 0.000 2.599 17 A HA 0.866 5.186 4.320 -0.000 0.000 0.290 17 A C -2.965 174.584 177.584 -0.058 0.000 1.101 17 A CA -1.403 50.534 52.037 -0.166 0.000 0.674 17 A CB 1.253 20.211 19.000 -0.070 0.000 1.277 17 A HN 0.482 nan 8.150 nan 0.000 0.419 18 P HA 0.234 nan 4.420 nan 0.000 0.256 18 P C 0.986 178.316 177.300 0.050 0.000 1.173 18 P CA 2.516 65.624 63.100 0.013 0.000 0.768 18 P CB 0.231 31.941 31.700 0.017 0.000 0.758 19 G N 2.364 111.214 108.800 0.084 0.000 2.168 19 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.257 19 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.257 19 G C -0.128 174.906 174.900 0.223 0.000 0.997 19 G CA 0.464 45.685 45.100 0.203 0.000 0.708 19 G HN 0.669 nan 8.290 nan 0.000 0.520 20 E N -1.682 118.578 120.200 0.100 0.000 2.392 20 E HA 0.811 5.161 4.350 -0.000 0.000 0.279 20 E C -0.606 175.997 176.600 0.004 0.000 0.964 20 E CA -0.752 55.702 56.400 0.090 0.000 0.777 20 E CB 1.764 31.530 29.700 0.110 0.000 1.249 20 E HN 1.502 nan 8.360 nan 0.000 0.449 21 A N 1.029 123.859 122.820 0.016 0.000 2.605 21 A HA 0.595 4.915 4.320 -0.000 0.000 0.294 21 A C -1.653 175.940 177.584 0.015 0.000 1.062 21 A CA -0.692 51.331 52.037 -0.024 0.000 0.682 21 A CB 2.005 20.957 19.000 -0.080 0.000 1.278 21 A HN 0.369 nan 8.150 nan 0.000 0.410 22 V N 1.464 121.395 119.914 0.030 0.000 2.483 22 V HA 0.588 4.708 4.120 -0.000 0.000 0.297 22 V C -0.617 175.476 176.094 -0.001 0.000 1.027 22 V CA -0.522 61.796 62.300 0.030 0.000 0.855 22 V CB 1.511 33.379 31.823 0.075 0.000 0.995 22 V HN 0.784 nan 8.190 nan 0.000 0.424 23 V N 3.654 123.546 119.914 -0.036 0.000 2.555 23 V HA 0.922 5.042 4.120 -0.000 0.000 0.302 23 V C 0.244 176.310 176.094 -0.047 0.000 1.038 23 V CA -0.396 61.872 62.300 -0.053 0.000 0.887 23 V CB 1.923 33.688 31.823 -0.098 0.000 0.991 23 V HN 1.010 nan 8.190 nan 0.000 0.434 24 A N 2.709 125.512 122.820 -0.029 0.000 2.384 24 A HA 1.056 5.376 4.320 -0.000 0.000 0.312 24 A C 0.008 177.595 177.584 0.004 0.000 1.113 24 A CA -0.028 52.003 52.037 -0.009 0.000 0.779 24 A CB 2.046 21.051 19.000 0.009 0.000 1.307 24 A HN 1.368 nan 8.150 nan 0.000 0.436 25 G N -0.652 108.173 108.800 0.042 0.000 2.600 25 G HA2 0.560 4.520 3.960 -0.000 0.000 0.293 25 G HA3 0.560 4.520 3.960 -0.000 0.000 0.293 25 G C -1.710 173.286 174.900 0.161 0.000 1.408 25 G CA -0.271 44.896 45.100 0.111 0.000 0.782 25 G HN 0.868 nan 8.290 nan 0.000 0.482 26 E N -0.473 119.858 120.200 0.218 0.000 2.292 26 E HA 0.509 4.859 4.350 -0.000 0.000 0.272 26 E C -1.008 175.682 176.600 0.149 0.000 0.881 26 E CA -0.696 55.801 56.400 0.161 0.000 0.754 26 E CB 2.576 32.330 29.700 0.089 0.000 1.201 26 E HN 0.310 nan 8.360 nan 0.000 0.425 27 V N 4.817 124.778 119.914 0.078 0.000 2.479 27 V HA 0.212 4.332 4.120 -0.000 0.000 0.281 27 V C 0.501 176.559 176.094 -0.060 0.000 1.031 27 V CA 0.292 62.543 62.300 -0.083 0.000 1.038 27 V CB 0.281 32.087 31.823 -0.028 0.000 0.981 27 V HN 0.623 nan 8.190 nan 0.000 0.478 28 R N 3.400 123.822 120.500 -0.129 0.000 2.797 28 R HA 0.654 4.994 4.340 -0.000 0.000 0.251 28 R C 1.431 177.541 176.300 -0.316 0.000 1.107 28 R CA -0.292 55.628 56.100 -0.300 0.000 1.084 28 R CB 0.941 30.938 30.300 -0.505 0.000 1.205 28 R HN 0.640 nan 8.270 nan 0.000 0.515 29 A N 1.113 123.790 122.820 -0.238 0.000 1.978 29 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 29 A C 1.336 178.801 177.584 -0.199 0.000 1.170 29 A CA 2.060 53.995 52.037 -0.170 0.000 0.636 29 A CB -0.569 18.357 19.000 -0.124 0.000 0.810 29 A HN 0.867 nan 8.150 nan 0.000 0.448 30 D N -1.569 118.639 120.400 -0.321 0.000 2.349 30 D HA -0.075 4.565 4.640 -0.000 0.000 0.224 30 D C 0.802 176.964 176.300 -0.228 0.000 1.029 30 D CA 0.679 54.517 54.000 -0.269 0.000 0.879 30 D CB -0.733 39.907 40.800 -0.267 0.000 0.906 30 D HN 0.754 nan 8.370 nan 0.000 0.528 31 H N -0.512 118.437 119.070 -0.200 0.000 2.652 31 H HA 0.312 4.868 4.556 -0.000 0.000 0.274 31 H C 0.513 175.775 175.328 -0.110 0.000 1.021 31 H CA -0.543 55.348 56.048 -0.261 0.000 1.187 31 H CB 0.889 30.211 29.762 -0.733 0.000 1.505 31 H HN -0.027 nan 8.280 nan 0.000 0.530 32 L N 1.846 123.081 121.223 0.020 0.000 2.439 32 L HA 0.149 4.489 4.340 -0.000 0.000 0.261 32 L C 0.422 177.337 176.870 0.076 0.000 1.153 32 L CA -0.849 54.018 54.840 0.044 0.000 0.808 32 L CB 0.562 42.619 42.059 -0.003 0.000 1.126 32 L HN 0.342 nan 8.230 nan 0.000 0.460 33 N N 0.626 119.363 118.700 0.061 0.000 2.566 33 N HA 0.265 5.005 4.740 -0.000 0.000 0.299 33 N C 0.425 175.855 175.510 -0.134 0.000 1.277 33 N CA -0.779 52.272 53.050 0.001 0.000 0.965 33 N CB 0.422 38.859 38.487 -0.083 0.000 1.142 33 N HN 0.508 nan 8.380 nan 0.000 0.596 34 L N -0.853 120.177 121.223 -0.320 0.000 2.549 34 L HA -0.054 4.286 4.340 -0.000 0.000 0.229 34 L C 0.817 177.511 176.870 -0.293 0.000 1.158 34 L CA 0.816 55.463 54.840 -0.321 0.000 0.842 34 L CB -0.535 41.318 42.059 -0.344 0.000 0.952 34 L HN 0.537 nan 8.230 nan 0.000 0.452 35 H N -0.912 118.159 119.070 0.003 0.000 2.551 35 H HA 0.249 4.804 4.556 -0.001 0.000 0.271 35 H C 1.682 177.011 175.328 0.001 0.000 0.984 35 H CA 0.611 56.658 56.048 -0.003 0.000 1.164 35 H CB 0.529 30.283 29.762 -0.014 0.000 1.437 35 H HN 0.311 nan 8.280 nan 0.000 0.550 36 G N 1.758 110.592 108.800 0.056 0.000 2.159 36 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 36 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 36 G C 0.602 175.531 174.900 0.048 0.000 0.977 36 G CA 0.680 45.804 45.100 0.041 0.000 0.652 36 G HN 0.637 nan 8.290 nan 0.000 0.531 37 T N -2.236 112.358 114.554 0.066 0.000 2.942 37 T HA 0.836 5.186 4.350 -0.000 0.000 0.289 37 T C 0.456 175.200 174.700 0.074 0.000 1.044 37 T CA 0.277 62.418 62.100 0.067 0.000 1.023 37 T CB 2.040 70.952 68.868 0.073 0.000 1.123 37 T HN 1.789 nan 8.240 nan 0.000 0.512 38 A N 2.355 125.230 122.820 0.092 0.000 2.566 38 A HA 0.165 4.485 4.320 -0.000 0.000 0.245 38 A C 0.614 178.305 177.584 0.179 0.000 1.056 38 A CA -0.105 52.018 52.037 0.143 0.000 0.757 38 A CB -0.731 18.396 19.000 0.211 0.000 0.979 38 A HN 0.946 nan 8.150 nan 0.000 0.508 39 H N 2.392 121.531 119.070 0.114 0.000 2.928 39 H HA 0.072 4.627 4.556 -0.001 0.000 0.338 39 H C 1.604 177.016 175.328 0.140 0.000 1.047 39 H CA 1.117 57.224 56.048 0.100 0.000 1.435 39 H CB 0.976 30.806 29.762 0.112 0.000 1.428 39 H HN 0.691 nan 8.280 nan 0.000 0.590 40 G N 3.251 111.991 108.800 -0.100 0.000 2.475 40 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 40 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 40 G C 1.627 176.775 174.900 0.414 0.000 1.125 40 G CA 0.613 45.719 45.100 0.009 0.000 0.755 40 G HN 0.716 nan 8.290 nan 0.000 0.565 41 G N 0.032 109.231 108.800 0.664 0.000 2.448 41 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 41 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 41 G C 1.503 176.650 174.900 0.412 0.000 1.135 41 G CA 0.762 46.164 45.100 0.503 0.000 0.784 41 G HN 0.386 nan 8.290 nan 0.000 0.543 42 F N 1.213 121.312 119.950 0.248 0.000 2.128 42 F HA 0.142 4.669 4.527 -0.001 0.000 0.295 42 F C 2.363 178.204 175.800 0.068 0.000 1.100 42 F CA 0.942 58.973 58.000 0.051 0.000 1.260 42 F CB -0.224 38.738 39.000 -0.063 0.000 1.009 42 F HN 0.020 nan 8.300 nan 0.000 0.476 43 L N -0.871 120.394 121.223 0.070 0.000 2.083 43 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 43 L C 2.373 179.214 176.870 -0.049 0.000 1.083 43 L CA 1.601 56.416 54.840 -0.042 0.000 0.752 43 L CB -1.032 41.166 42.059 0.231 0.000 0.899 43 L HN 0.277 nan 8.230 nan 0.000 0.433 44 Y N 0.786 121.107 120.300 0.036 0.000 2.163 44 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 44 Y C 2.540 178.409 175.900 -0.052 0.000 1.136 44 Y CA 1.275 59.405 58.100 0.050 0.000 1.147 44 Y CB -0.229 38.342 38.460 0.186 0.000 0.987 44 Y HN 0.080 nan 8.280 nan 0.000 0.509 45 A N 0.312 123.211 122.820 0.132 0.000 1.908 45 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 45 A C 2.177 179.610 177.584 -0.252 0.000 1.181 45 A CA 1.874 53.935 52.037 0.041 0.000 0.627 45 A CB -1.270 17.785 19.000 0.091 0.000 0.818 45 A HN 0.592 nan 8.150 nan 0.000 0.445 46 L N -0.271 120.685 121.223 -0.445 0.000 1.994 46 L HA -0.042 4.297 4.340 -0.000 0.000 0.208 46 L C 2.638 179.259 176.870 -0.415 0.000 1.071 46 L CA 2.453 57.015 54.840 -0.463 0.000 0.745 46 L CB -0.930 40.784 42.059 -0.575 0.000 0.892 46 L HN 0.313 nan 8.230 nan 0.000 0.431 47 A N -0.793 121.722 122.820 -0.507 0.000 1.902 47 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 47 A C 2.098 179.073 177.584 -1.015 0.000 1.181 47 A CA 1.852 53.460 52.037 -0.715 0.000 0.623 47 A CB -1.122 17.403 19.000 -0.793 0.000 0.818 47 A HN 0.617 nan 8.150 nan 0.000 0.443 48 D N -0.603 119.184 120.400 -1.021 0.000 2.178 48 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 48 D C 2.047 178.213 176.300 -0.224 0.000 0.980 48 D CA 1.581 55.183 54.000 -0.663 0.000 0.842 48 D CB 0.002 40.565 40.800 -0.395 0.000 0.948 48 D HN 0.343 nan 8.370 nan 0.000 0.472 49 S N -0.541 115.018 115.700 -0.236 0.000 2.368 49 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 49 S C 2.078 176.579 174.600 -0.166 0.000 1.029 49 S CA 0.933 59.044 58.200 -0.149 0.000 0.988 49 S CB -0.377 62.738 63.200 -0.142 0.000 0.838 49 S HN 0.462 nan 8.310 nan 0.000 0.462 50 A N 1.083 123.781 122.820 -0.203 0.000 1.933 50 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 50 A C 1.887 179.385 177.584 -0.144 0.000 1.175 50 A CA 1.403 53.343 52.037 -0.161 0.000 0.628 50 A CB -0.819 18.086 19.000 -0.159 0.000 0.814 50 A HN 0.514 nan 8.150 nan 0.000 0.444 51 F N 1.280 121.013 119.950 -0.362 0.000 2.102 51 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 51 F C 2.433 178.032 175.800 -0.334 0.000 1.105 51 F CA 1.131 58.924 58.000 -0.345 0.000 1.239 51 F CB -0.745 38.059 39.000 -0.327 0.000 0.991 51 F HN 0.238 nan 8.300 nan 0.000 0.474 52 A N 0.957 123.532 122.820 -0.407 0.000 1.877 52 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 52 A C 2.376 179.745 177.584 -0.359 0.000 1.186 52 A CA 1.949 53.712 52.037 -0.457 0.000 0.620 52 A CB -1.251 17.614 19.000 -0.224 0.000 0.822 52 A HN 0.518 nan 8.150 nan 0.000 0.443 53 L N -0.918 120.151 121.223 -0.256 0.000 2.027 53 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 53 L C 3.133 179.868 176.870 -0.226 0.000 1.074 53 L CA 1.085 55.805 54.840 -0.199 0.000 0.745 53 L CB -0.587 41.385 42.059 -0.145 0.000 0.898 53 L HN 0.434 nan 8.230 nan 0.000 0.433 54 A N 0.241 122.898 122.820 -0.272 0.000 1.902 54 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 54 A C 2.534 179.900 177.584 -0.363 0.000 1.181 54 A CA 2.122 54.004 52.037 -0.258 0.000 0.623 54 A CB -0.777 18.088 19.000 -0.225 0.000 0.818 54 A HN 0.528 nan 8.150 nan 0.000 0.443 55 S N 0.098 115.381 115.700 -0.696 0.000 2.383 55 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 55 S C 1.500 175.965 174.600 -0.225 0.000 1.026 55 S CA 1.218 59.083 58.200 -0.558 0.000 0.981 55 S CB -0.676 62.070 63.200 -0.756 0.000 0.818 55 S HN 0.614 nan 8.310 nan 0.000 0.472 56 N N 1.663 120.224 118.700 -0.232 0.000 2.521 56 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 56 N C 1.345 176.803 175.510 -0.086 0.000 1.146 56 N CA 1.264 54.233 53.050 -0.136 0.000 0.893 56 N CB -0.163 38.242 38.487 -0.136 0.000 0.975 56 N HN 0.815 nan 8.380 nan 0.000 0.451 57 T N -1.700 112.806 114.554 -0.080 0.000 3.085 57 T HA 0.089 4.439 4.350 -0.000 0.000 0.263 57 T C 1.603 176.292 174.700 -0.019 0.000 1.127 57 T CA 0.409 62.480 62.100 -0.048 0.000 1.103 57 T CB 0.169 69.012 68.868 -0.041 0.000 0.921 57 T HN -0.014 nan 8.240 nan 0.000 0.510 58 R N 1.321 121.817 120.500 -0.006 0.000 2.312 58 R HA 0.497 4.837 4.340 -0.000 0.000 0.205 58 R C 1.316 177.614 176.300 -0.003 0.000 0.904 58 R CA 0.579 56.686 56.100 0.011 0.000 1.052 58 R CB 0.051 30.379 30.300 0.048 0.000 1.014 58 R HN 0.617 nan 8.270 nan 0.000 0.503 59 G N 1.366 110.156 108.800 -0.016 0.000 2.361 59 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.331 59 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.331 59 G C -2.992 171.896 174.900 -0.021 0.000 1.324 59 G CA -1.214 43.877 45.100 -0.016 0.000 0.984 59 G HN -0.155 nan 8.290 nan 0.000 0.586 60 P HA 0.437 nan 4.420 nan 0.000 0.262 60 P C -0.155 177.150 177.300 0.008 0.000 1.199 60 P CA 1.023 64.120 63.100 -0.005 0.000 0.763 60 P CB 1.065 32.772 31.700 0.011 0.000 0.790 61 A N 3.482 126.295 122.820 -0.012 0.000 2.549 61 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 61 A C -0.590 176.984 177.584 -0.016 0.000 1.061 61 A CA -0.600 51.440 52.037 0.005 0.000 0.690 61 A CB 1.926 20.899 19.000 -0.044 0.000 1.287 61 A HN 0.403 nan 8.150 nan 0.000 0.402 62 V N -1.109 118.838 119.914 0.054 0.000 2.914 62 V HA 0.930 5.050 4.120 -0.000 0.000 0.314 62 V C 0.375 176.521 176.094 0.086 0.000 1.084 62 V CA -0.539 61.782 62.300 0.035 0.000 0.963 62 V CB 1.228 33.080 31.823 0.048 0.000 1.025 62 V HN 2.123 nan 8.190 nan 0.000 0.432 63 A N 2.388 125.273 122.820 0.109 0.000 2.524 63 A HA 0.533 4.853 4.320 -0.000 0.000 0.250 63 A C 0.401 178.135 177.584 0.249 0.000 1.078 63 A CA 0.174 52.389 52.037 0.297 0.000 0.761 63 A CB 0.372 19.621 19.000 0.415 0.000 1.012 63 A HN 1.263 nan 8.150 nan 0.000 0.500 64 L N 2.644 124.040 121.223 0.289 0.000 2.488 64 L HA 0.380 4.720 4.340 -0.000 0.000 0.186 64 L C 0.906 177.867 176.870 0.151 0.000 1.124 64 L CA 1.732 56.693 54.840 0.201 0.000 0.838 64 L CB 0.104 42.306 42.059 0.238 0.000 1.107 64 L HN 0.659 nan 8.230 nan 0.000 0.494 65 S N -0.996 114.790 115.700 0.142 0.000 2.614 65 S HA 0.636 5.106 4.470 -0.000 0.000 0.288 65 S C -1.294 173.279 174.600 -0.045 0.000 1.137 65 S CA -0.717 57.514 58.200 0.052 0.000 0.992 65 S CB 0.723 63.941 63.200 0.032 0.000 1.026 65 S HN 0.291 nan 8.310 nan 0.000 0.486 66 C N 3.908 123.147 119.300 -0.103 0.000 2.626 66 C HA 0.734 5.194 4.460 -0.000 0.000 0.310 66 C C -0.186 174.610 174.990 -0.323 0.000 1.191 66 C CA -0.939 57.853 59.018 -0.375 0.000 1.517 66 C CB 1.500 29.052 27.740 -0.313 0.000 2.102 66 C HN 0.984 nan 8.230 nan 0.000 0.479 67 R N 1.973 122.156 120.500 -0.530 0.000 2.637 67 R HA 0.816 5.155 4.340 -0.000 0.000 0.291 67 R C -1.313 174.745 176.300 -0.402 0.000 0.963 67 R CA -0.544 55.356 56.100 -0.334 0.000 0.901 67 R CB 1.482 31.632 30.300 -0.249 0.000 1.160 67 R HN 0.753 nan 8.270 nan 0.000 0.457 68 M N 3.293 122.763 119.600 -0.217 0.000 2.204 68 M HA 0.364 4.844 4.480 -0.000 0.000 0.293 68 M C -1.953 174.091 176.300 -0.426 0.000 0.994 68 M CA -0.271 54.860 55.300 -0.281 0.000 0.925 68 M CB 1.892 34.422 32.600 -0.116 0.000 1.577 68 M HN 0.478 nan 8.290 nan 0.000 0.439 69 D N 4.629 124.721 120.400 -0.512 0.000 2.344 69 D HA 0.262 4.902 4.640 -0.000 0.000 0.239 69 D C -1.430 174.322 176.300 -0.914 0.000 1.064 69 D CA 0.129 53.821 54.000 -0.515 0.000 0.829 69 D CB 0.960 41.574 40.800 -0.309 0.000 1.129 69 D HN 0.524 nan 8.370 nan 0.000 0.506 70 Y N 1.602 121.661 120.300 -0.401 0.000 2.327 70 Y HA 0.179 4.729 4.550 -0.001 0.000 0.336 70 Y C 0.760 176.527 175.900 -0.223 0.000 1.035 70 Y CA -0.608 57.293 58.100 -0.332 0.000 1.165 70 Y CB 0.646 39.048 38.460 -0.097 0.000 1.181 70 Y HN 0.309 nan 8.280 nan 0.000 0.494 71 F N 0.275 120.328 119.950 0.172 0.000 2.592 71 F HA 0.363 4.890 4.527 0.000 0.000 0.280 71 F C 0.421 176.280 175.800 0.099 0.000 1.083 71 F CA -0.510 57.555 58.000 0.108 0.000 1.365 71 F CB 0.268 39.309 39.000 0.068 0.000 1.100 71 F HN 0.169 nan 8.300 nan 0.000 0.633 72 R N 0.851 121.520 120.500 0.281 0.000 2.621 72 R HA 0.413 4.753 4.340 -0.000 0.000 0.284 72 R C -2.749 173.641 176.300 0.150 0.000 0.998 72 R CA -1.770 54.442 56.100 0.186 0.000 0.895 72 R CB 1.962 32.363 30.300 0.168 0.000 1.195 72 R HN -0.176 nan 8.270 nan 0.000 0.450 73 P HA 0.304 nan 4.420 nan 0.000 0.277 73 P C -0.922 176.436 177.300 0.095 0.000 1.240 73 P CA -0.348 62.807 63.100 0.092 0.000 0.798 73 P CB 1.246 32.983 31.700 0.062 0.000 0.979 74 L N 0.553 121.836 121.223 0.100 0.000 2.388 74 L HA 0.691 5.031 4.340 -0.000 0.000 0.264 74 L C 0.740 177.657 176.870 0.077 0.000 0.998 74 L CA -0.783 54.115 54.840 0.096 0.000 0.817 74 L CB 2.370 44.504 42.059 0.125 0.000 1.338 74 L HN 0.499 nan 8.230 nan 0.000 0.414 75 G N 0.277 109.112 108.800 0.059 0.000 2.552 75 G HA2 0.679 4.638 3.960 -0.000 0.000 0.324 75 G HA3 0.679 4.638 3.960 -0.000 0.000 0.324 75 G C -0.596 174.320 174.900 0.027 0.000 1.217 75 G CA -0.520 44.604 45.100 0.040 0.000 0.989 75 G HN 0.749 nan 8.290 nan 0.000 0.490 76 A N -1.363 121.460 122.820 0.005 0.000 2.531 76 A HA 0.511 4.831 4.320 -0.000 0.000 0.236 76 A C 1.589 179.172 177.584 -0.002 0.000 1.062 76 A CA 1.473 53.501 52.037 -0.016 0.000 0.760 76 A CB -0.271 18.707 19.000 -0.036 0.000 0.995 76 A HN 2.585 nan 8.150 nan 0.000 0.501 77 G N 0.407 109.206 108.800 -0.002 0.000 2.258 77 G HA2 0.150 4.110 3.960 -0.000 0.000 0.233 77 G HA3 0.150 4.110 3.960 -0.000 0.000 0.233 77 G C 0.685 175.603 174.900 0.030 0.000 1.006 77 G CA 0.406 45.511 45.100 0.010 0.000 0.620 77 G HN 2.286 nan 8.290 nan 0.000 0.511 78 A N 1.094 123.939 122.820 0.043 0.000 2.520 78 A HA 0.607 4.927 4.320 -0.000 0.000 0.245 78 A C 0.770 178.402 177.584 0.079 0.000 1.072 78 A CA 0.373 52.447 52.037 0.062 0.000 0.761 78 A CB 0.094 19.140 19.000 0.077 0.000 1.004 78 A HN 0.529 nan 8.150 nan 0.000 0.499 79 R N 0.912 121.453 120.500 0.068 0.000 2.308 79 R HA 0.464 4.804 4.340 -0.000 0.000 0.305 79 R C -0.313 176.035 176.300 0.079 0.000 1.053 79 R CA -0.268 55.875 56.100 0.071 0.000 0.957 79 R CB 1.189 31.518 30.300 0.050 0.000 1.022 79 R HN 0.681 nan 8.270 nan 0.000 0.461 80 V N -0.945 119.022 119.914 0.089 0.000 2.876 80 V HA 0.611 4.731 4.120 -0.000 0.000 0.312 80 V C -0.626 175.487 176.094 0.032 0.000 1.085 80 V CA -0.907 61.436 62.300 0.071 0.000 0.945 80 V CB 2.349 34.233 31.823 0.103 0.000 1.017 80 V HN 0.744 nan 8.190 nan 0.000 0.428 81 E N 1.638 121.845 120.200 0.011 0.000 2.292 81 E HA 0.771 5.121 4.350 -0.000 0.000 0.272 81 E C -0.981 175.600 176.600 -0.032 0.000 0.881 81 E CA -0.894 55.501 56.400 -0.009 0.000 0.754 81 E CB 2.383 32.086 29.700 0.006 0.000 1.201 81 E HN 1.204 nan 8.360 nan 0.000 0.425 82 A N 3.156 125.940 122.820 -0.060 0.000 2.319 82 A HA 0.562 4.882 4.320 -0.000 0.000 0.310 82 A C -0.660 176.891 177.584 -0.055 0.000 1.152 82 A CA -0.585 51.400 52.037 -0.086 0.000 0.783 82 A CB 0.824 19.723 19.000 -0.168 0.000 1.184 82 A HN 0.576 nan 8.150 nan 0.000 0.474 83 R N 2.621 123.107 120.500 -0.023 0.000 2.310 83 R HA 0.643 4.982 4.340 -0.000 0.000 0.324 83 R C -0.467 175.851 176.300 0.030 0.000 0.955 83 R CA -0.218 55.889 56.100 0.011 0.000 0.830 83 R CB 1.185 31.503 30.300 0.030 0.000 1.154 83 R HN 0.828 nan 8.270 nan 0.000 0.458 84 A N 4.244 127.090 122.820 0.043 0.000 2.290 84 A HA 0.551 4.871 4.320 -0.000 0.000 0.310 84 A C -0.522 177.166 177.584 0.174 0.000 1.202 84 A CA -0.607 51.495 52.037 0.108 0.000 0.837 84 A CB 1.122 20.167 19.000 0.075 0.000 1.139 84 A HN 0.622 nan 8.150 nan 0.000 0.509 85 V N 0.377 120.426 119.914 0.225 0.000 2.789 85 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 85 V C -0.364 175.851 176.094 0.203 0.000 1.073 85 V CA -0.815 61.601 62.300 0.194 0.000 0.921 85 V CB 1.557 33.443 31.823 0.105 0.000 1.009 85 V HN 0.941 nan 8.190 nan 0.000 0.426 86 E N 2.011 122.268 120.200 0.095 0.000 2.259 86 E HA 0.402 4.752 4.350 -0.000 0.000 0.281 86 E C 0.658 177.138 176.600 -0.200 0.000 1.037 86 E CA 0.008 56.241 56.400 -0.278 0.000 0.854 86 E CB 1.783 31.361 29.700 -0.202 0.000 1.051 86 E HN 0.920 nan 8.360 nan 0.000 0.409 87 V N 1.292 121.053 119.914 -0.255 0.000 3.523 87 V HA 0.325 4.445 4.120 -0.000 0.000 0.255 87 V C 0.241 176.253 176.094 -0.137 0.000 1.226 87 V CA 0.122 62.342 62.300 -0.133 0.000 1.092 87 V CB -0.013 31.762 31.823 -0.080 0.000 0.817 87 V HN 0.565 nan 8.190 nan 0.000 0.458 88 N N -0.218 118.358 118.700 -0.206 0.000 2.452 88 N HA 0.550 5.290 4.740 -0.000 0.000 0.277 88 N C -1.880 173.530 175.510 -0.166 0.000 1.078 88 N CA -0.428 52.536 53.050 -0.143 0.000 0.947 88 N CB 2.234 40.666 38.487 -0.092 0.000 1.655 88 N HN 0.248 nan 8.380 nan 0.000 0.490 89 L N 2.366 123.527 121.223 -0.104 0.000 2.372 89 L HA 0.722 5.062 4.340 -0.000 0.000 0.273 89 L C -1.101 175.741 176.870 -0.046 0.000 0.989 89 L CA -0.013 54.784 54.840 -0.072 0.000 0.841 89 L CB 1.328 43.355 42.059 -0.053 0.000 1.225 89 L HN 0.582 nan 8.230 nan 0.000 0.414 90 S N 3.573 119.249 115.700 -0.040 0.000 2.715 90 S HA 0.562 5.032 4.470 -0.000 0.000 0.307 90 S C 1.001 175.572 174.600 -0.049 0.000 1.119 90 S CA -0.809 57.366 58.200 -0.042 0.000 0.937 90 S CB 2.029 65.203 63.200 -0.044 0.000 1.150 90 S HN 0.643 nan 8.310 nan 0.000 0.521 91 R N 0.409 120.875 120.500 -0.055 0.000 2.092 91 R HA 0.079 4.419 4.340 -0.000 0.000 0.231 91 R C 1.353 177.587 176.300 -0.111 0.000 1.119 91 R CA 0.945 57.005 56.100 -0.066 0.000 0.970 91 R CB -0.055 30.211 30.300 -0.056 0.000 0.864 91 R HN 0.296 nan 8.270 nan 0.000 0.440 92 R N 0.003 120.416 120.500 -0.144 0.000 2.335 92 R HA 0.128 4.468 4.340 -0.000 0.000 0.210 92 R C 0.641 176.755 176.300 -0.310 0.000 0.892 92 R CA 0.630 56.565 56.100 -0.275 0.000 1.048 92 R CB 0.781 30.914 30.300 -0.277 0.000 1.067 92 R HN 0.297 nan 8.270 nan 0.000 0.524 93 T N -2.939 111.528 114.554 -0.145 0.000 2.816 93 T HA 0.832 5.182 4.350 -0.000 0.000 0.299 93 T C -1.253 173.450 174.700 0.005 0.000 1.230 93 T CA -0.764 61.301 62.100 -0.059 0.000 1.007 93 T CB 2.527 71.385 68.868 -0.016 0.000 1.289 93 T HN 0.058 nan 8.240 nan 0.000 0.508 94 A N 0.708 123.580 122.820 0.087 0.000 2.574 94 A HA 0.805 5.125 4.320 -0.000 0.000 0.297 94 A C -0.579 177.097 177.584 0.154 0.000 1.062 94 A CA -0.860 51.226 52.037 0.082 0.000 0.686 94 A CB 1.725 20.837 19.000 0.187 0.000 1.285 94 A HN 0.973 nan 8.150 nan 0.000 0.403 95 T N 1.486 115.998 114.554 -0.070 0.000 2.841 95 T HA 0.691 5.041 4.350 -0.000 0.000 0.283 95 T C -1.501 173.056 174.700 -0.238 0.000 1.000 95 T CA -0.015 62.099 62.100 0.024 0.000 0.977 95 T CB 0.705 69.568 68.868 -0.008 0.000 0.979 95 T HN 0.413 nan 8.240 nan 0.000 0.446 96 Y N 0.878 121.290 120.300 0.186 0.000 2.512 96 Y HA 0.616 5.166 4.550 -0.000 0.000 0.348 96 Y C 0.253 176.223 175.900 0.116 0.000 0.990 96 Y CA -1.342 56.868 58.100 0.183 0.000 1.033 96 Y CB 1.685 40.349 38.460 0.340 0.000 1.259 96 Y HN 0.482 nan 8.280 nan 0.000 0.461 97 R N 1.735 122.367 120.500 0.220 0.000 2.346 97 R HA 0.807 5.147 4.340 -0.000 0.000 0.311 97 R C -2.075 174.337 176.300 0.185 0.000 0.983 97 R CA -0.541 55.652 56.100 0.154 0.000 0.880 97 R CB 0.956 31.308 30.300 0.086 0.000 1.100 97 R HN 0.571 nan 8.270 nan 0.000 0.453 98 V N 4.471 124.496 119.914 0.186 0.000 2.443 98 V HA 0.272 4.392 4.120 -0.000 0.000 0.293 98 V C -0.610 175.517 176.094 0.056 0.000 1.021 98 V CA -0.788 61.566 62.300 0.090 0.000 0.848 98 V CB 1.600 33.387 31.823 -0.060 0.000 0.998 98 V HN 0.850 nan 8.190 nan 0.000 0.424 99 E N 3.324 123.547 120.200 0.038 0.000 2.197 99 E HA 0.514 4.864 4.350 -0.000 0.000 0.281 99 E C -1.072 175.531 176.600 0.006 0.000 0.995 99 E CA -0.615 55.810 56.400 0.041 0.000 0.808 99 E CB 2.495 32.231 29.700 0.060 0.000 1.093 99 E HN 0.434 nan 8.360 nan 0.000 0.394 100 V N 4.181 124.097 119.914 0.003 0.000 2.350 100 V HA 0.236 4.356 4.120 -0.000 0.000 0.276 100 V C -0.153 175.962 176.094 0.035 0.000 1.028 100 V CA -0.588 61.703 62.300 -0.014 0.000 0.860 100 V CB 1.213 33.009 31.823 -0.044 0.000 0.990 100 V HN 0.398 nan 8.190 nan 0.000 0.453 101 V N 3.706 123.639 119.914 0.033 0.000 2.680 101 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 101 V C -0.146 175.979 176.094 0.052 0.000 1.052 101 V CA -0.402 61.928 62.300 0.051 0.000 0.908 101 V CB 2.209 34.059 31.823 0.044 0.000 1.001 101 V HN 0.797 nan 8.190 nan 0.000 0.431 102 S N 2.554 118.291 115.700 0.062 0.000 2.672 102 S HA 0.484 4.953 4.470 -0.000 0.000 0.291 102 S C -0.271 174.361 174.600 0.054 0.000 1.145 102 S CA -0.420 57.817 58.200 0.062 0.000 1.013 102 S CB 0.793 64.039 63.200 0.077 0.000 1.017 102 S HN 0.810 nan 8.310 nan 0.000 0.487 103 E N 2.723 122.949 120.200 0.044 0.000 2.297 103 E HA -0.224 4.125 4.350 -0.000 0.000 0.228 103 E C 0.922 177.543 176.600 0.035 0.000 1.213 103 E CA 1.329 57.751 56.400 0.036 0.000 0.712 103 E CB -1.852 27.870 29.700 0.037 0.000 1.202 103 E HN 1.574 nan 8.360 nan 0.000 0.376 104 G N -0.929 107.891 108.800 0.034 0.000 2.184 104 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.264 104 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.264 104 G C 0.194 175.117 174.900 0.038 0.000 0.975 104 G CA 0.911 46.030 45.100 0.031 0.000 0.642 104 G HN 0.195 nan 8.290 nan 0.000 0.536 105 K N -0.144 120.286 120.400 0.050 0.000 2.138 105 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 105 K C -0.211 176.442 176.600 0.088 0.000 0.965 105 K CA -1.220 55.104 56.287 0.062 0.000 0.868 105 K CB 2.116 34.655 32.500 0.066 0.000 1.083 105 K HN 0.196 nan 8.250 nan 0.000 0.443 106 L N 4.325 125.612 121.223 0.107 0.000 2.433 106 L HA 0.035 4.375 4.340 -0.000 0.000 0.284 106 L C 0.802 177.833 176.870 0.268 0.000 1.120 106 L CA 0.354 55.297 54.840 0.171 0.000 0.879 106 L CB 0.327 42.494 42.059 0.180 0.000 1.232 106 L HN 0.474 nan 8.230 nan 0.000 0.454 107 V N 4.647 124.678 119.914 0.196 0.000 2.488 107 V HA 0.242 4.362 4.120 -0.000 0.000 0.246 107 V C 1.012 177.174 176.094 0.115 0.000 1.046 107 V CA 1.213 63.623 62.300 0.182 0.000 1.053 107 V CB -0.748 31.150 31.823 0.125 0.000 0.679 107 V HN 0.899 nan 8.190 nan 0.000 0.458 108 A N -0.672 122.145 122.820 -0.004 0.000 2.608 108 A HA 0.730 5.050 4.320 -0.000 0.000 0.292 108 A C -2.014 175.421 177.584 -0.249 0.000 1.066 108 A CA -0.427 51.380 52.037 -0.383 0.000 0.676 108 A CB 1.696 20.500 19.000 -0.326 0.000 1.277 108 A HN 0.109 nan 8.150 nan 0.000 0.413 109 L N 0.956 121.929 121.223 -0.417 0.000 2.349 109 L HA 0.848 5.187 4.340 -0.000 0.000 0.278 109 L C -1.494 175.310 176.870 -0.109 0.000 0.996 109 L CA -0.492 54.290 54.840 -0.097 0.000 0.825 109 L CB 1.225 43.343 42.059 0.099 0.000 1.243 109 L HN 0.727 nan 8.230 nan 0.000 0.412 110 F N 3.701 123.531 119.950 -0.200 0.000 2.495 110 F HA 0.788 5.315 4.527 0.000 0.000 0.327 110 F C -0.596 175.087 175.800 -0.195 0.000 1.103 110 F CA -0.117 57.739 58.000 -0.240 0.000 0.949 110 F CB 1.971 40.788 39.000 -0.305 0.000 1.142 110 F HN 0.520 nan 8.300 nan 0.000 0.457 111 T N 4.365 118.542 114.554 -0.630 0.000 2.840 111 T HA 0.707 5.057 4.350 -0.000 0.000 0.287 111 T C -0.367 173.861 174.700 -0.786 0.000 0.991 111 T CA -0.745 61.099 62.100 -0.427 0.000 0.964 111 T CB 1.251 69.968 68.868 -0.252 0.000 0.954 111 T HN 0.942 nan 8.240 nan 0.000 0.438 112 G N 1.346 109.825 108.800 -0.534 0.000 2.620 112 G HA2 0.643 4.603 3.960 -0.000 0.000 0.301 112 G HA3 0.643 4.603 3.960 -0.000 0.000 0.301 112 G C -1.069 173.826 174.900 -0.008 0.000 1.347 112 G CA -0.607 44.089 45.100 -0.673 0.000 0.971 112 G HN 0.587 nan 8.290 nan 0.000 0.488 113 T N 0.660 115.320 114.554 0.176 0.000 2.824 113 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 113 T C 0.286 175.289 174.700 0.505 0.000 0.993 113 T CA -0.435 61.877 62.100 0.353 0.000 0.967 113 T CB 1.518 70.487 68.868 0.169 0.000 0.960 113 T HN 0.973 nan 8.240 nan 0.000 0.441 114 V N 0.860 121.048 119.914 0.457 0.000 2.975 114 V HA 0.820 4.940 4.120 -0.000 0.000 0.318 114 V C -0.778 175.468 176.094 0.252 0.000 1.077 114 V CA -1.195 61.289 62.300 0.307 0.000 1.000 114 V CB 1.462 33.346 31.823 0.102 0.000 1.066 114 V HN 0.741 nan 8.190 nan 0.000 0.452 115 F N 2.582 122.582 119.950 0.083 0.000 2.411 115 F HA 0.638 5.165 4.527 0.001 0.000 0.352 115 F C 0.553 176.373 175.800 0.033 0.000 1.123 115 F CA -0.854 57.180 58.000 0.057 0.000 1.044 115 F CB 1.232 40.261 39.000 0.048 0.000 1.135 115 F HN 0.535 nan 8.300 nan 0.000 0.461 116 R N 7.601 127.966 120.500 -0.225 0.000 2.220 116 R HA 0.345 4.684 4.340 -0.000 0.000 0.340 116 R C -0.181 176.074 176.300 -0.074 0.000 1.076 116 R CA -0.519 55.520 56.100 -0.100 0.000 0.920 116 R CB 0.516 30.742 30.300 -0.123 0.000 1.062 116 R HN 0.705 nan 8.270 nan 0.000 0.469 117 L N 0.000 121.309 121.223 0.144 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.961 54.840 0.201 0.000 0.813 117 L CB 0.000 42.150 42.059 0.152 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502