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 2z4l_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.185 176.117 0.113 0.000 1.063 2 I CA 0.000 61.361 61.300 0.101 0.000 1.566 2 I CB 0.000 38.038 38.000 0.063 0.000 1.214 3 Q N 2.738 122.636 119.800 0.163 0.000 2.873 3 Q HA -0.103 4.237 4.340 -0.000 0.000 0.029 3 Q C -0.560 175.490 176.000 0.082 0.000 1.603 3 Q CA 0.771 56.666 55.803 0.153 0.000 0.223 3 Q CB 0.436 29.288 28.738 0.191 0.000 2.716 3 Q HN 0.670 nan 8.270 nan 0.000 0.315 4 E N 1.764 122.003 120.200 0.066 0.000 2.494 4 E HA -0.124 4.226 4.350 -0.000 0.000 0.262 4 E C 0.797 177.418 176.600 0.035 0.000 1.294 4 E CA 0.614 57.039 56.400 0.041 0.000 1.062 4 E CB 0.106 29.827 29.700 0.034 0.000 0.982 4 E HN 0.622 nan 8.360 nan 0.000 0.495 5 Q N -1.121 118.694 119.800 0.024 0.000 1.932 5 Q HA -0.283 4.057 4.340 -0.000 0.000 0.407 5 Q C -0.254 175.757 176.000 0.018 0.000 0.787 5 Q CA 1.902 57.716 55.803 0.018 0.000 0.852 5 Q CB -2.262 26.487 28.738 0.018 0.000 3.472 5 Q HN 0.826 nan 8.270 nan 0.000 0.793 6 T N 0.705 115.269 114.554 0.016 0.000 0.587 6 T HA -0.125 4.225 4.350 -0.000 0.000 0.768 6 T C -0.101 174.603 174.700 0.007 0.000 0.992 6 T CA 0.834 62.942 62.100 0.013 0.000 4.050 6 T CB -0.462 68.418 68.868 0.019 0.000 2.287 6 T HN 0.365 nan 8.240 nan 0.000 0.395 7 M N 3.585 123.187 119.600 0.003 0.000 2.188 7 M HA 0.561 5.041 4.480 -0.000 0.000 0.357 7 M C -0.271 176.026 176.300 -0.005 0.000 1.204 7 M CA -0.657 54.642 55.300 -0.002 0.000 1.095 7 M CB 0.697 33.294 32.600 -0.004 0.000 1.604 7 M HN 0.499 nan 8.290 nan 0.000 0.464 8 L N 3.391 124.608 121.223 -0.008 0.000 2.401 8 L HA 0.544 4.884 4.340 -0.000 0.000 0.266 8 L C 0.192 177.050 176.870 -0.020 0.000 0.991 8 L CA -0.817 54.015 54.840 -0.014 0.000 0.818 8 L CB 0.766 42.816 42.059 -0.015 0.000 1.321 8 L HN 0.521 nan 8.230 nan 0.000 0.413 9 N N 0.625 119.309 118.700 -0.026 0.000 2.288 9 N HA 0.343 5.083 4.740 -0.000 0.000 0.237 9 N C -0.692 174.801 175.510 -0.029 0.000 1.311 9 N CA -0.379 52.653 53.050 -0.031 0.000 0.909 9 N CB 0.937 39.401 38.487 -0.037 0.000 1.167 9 N HN 0.366 nan 8.380 nan 0.000 0.476 10 V N 0.230 120.130 119.914 -0.023 0.000 2.357 10 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 10 V C 0.935 177.054 176.094 0.043 0.000 1.018 10 V CA -0.782 61.518 62.300 0.000 0.000 0.841 10 V CB 0.802 32.631 31.823 0.011 0.000 0.991 10 V HN 0.811 nan 8.190 nan 0.000 0.437 11 A N 3.598 126.441 122.820 0.039 0.000 2.252 11 A HA 0.207 4.527 4.320 -0.000 0.000 0.207 11 A C 0.629 178.333 177.584 0.199 0.000 1.194 11 A CA 0.738 52.831 52.037 0.094 0.000 0.809 11 A CB -0.710 18.278 19.000 -0.019 0.000 0.814 11 A HN 1.000 nan 8.150 nan 0.000 0.482 12 D N -2.077 118.446 120.400 0.205 0.000 2.566 12 D HA 0.452 5.092 4.640 -0.000 0.000 0.254 12 D C -0.338 176.178 176.300 0.360 0.000 1.090 12 D CA -0.751 53.358 54.000 0.181 0.000 1.034 12 D CB 0.343 41.161 40.800 0.029 0.000 1.434 12 D HN 0.185 nan 8.370 nan 0.000 0.509 13 N N -0.380 118.519 118.700 0.332 0.000 2.413 13 N HA 0.403 5.143 4.740 -0.000 0.000 0.266 13 N C -0.909 174.680 175.510 0.131 0.000 1.238 13 N CA 0.002 53.248 53.050 0.326 0.000 0.972 13 N CB 0.601 39.270 38.487 0.304 0.000 1.210 13 N HN 1.010 nan 8.380 nan 0.000 0.547 14 S N -2.783 112.972 115.700 0.091 0.000 3.088 14 S HA 0.070 4.540 4.470 -0.000 0.000 0.857 14 S C 0.643 175.262 174.600 0.031 0.000 1.010 14 S CA 0.408 58.636 58.200 0.046 0.000 1.289 14 S CB -2.012 61.209 63.200 0.036 0.000 0.917 14 S HN 2.381 nan 8.310 nan 0.000 0.254 15 G N 1.979 110.788 108.800 0.016 0.000 2.246 15 G HA2 0.184 4.144 3.960 -0.000 0.000 0.273 15 G HA3 0.184 4.144 3.960 -0.000 0.000 0.273 15 G C 0.823 175.724 174.900 0.002 0.000 1.055 15 G CA 0.819 45.923 45.100 0.006 0.000 0.851 15 G HN 2.379 nan 8.290 nan 0.000 0.500 16 A N -0.276 122.541 122.820 -0.005 0.000 2.307 16 A HA 0.728 5.048 4.320 -0.000 0.000 0.271 16 A C 1.348 178.913 177.584 -0.031 0.000 1.188 16 A CA 1.213 53.236 52.037 -0.024 0.000 0.810 16 A CB 0.124 19.090 19.000 -0.056 0.000 1.123 16 A HN 1.565 nan 8.150 nan 0.000 0.509 17 R N -2.240 118.231 120.500 -0.047 0.000 3.472 17 R HA -0.164 4.176 4.340 -0.000 0.000 0.618 17 R C -0.381 175.902 176.300 -0.028 0.000 0.316 17 R CA 0.926 57.001 56.100 -0.041 0.000 1.901 17 R CB -0.473 29.804 30.300 -0.039 0.000 0.965 17 R HN 0.893 nan 8.270 nan 0.000 0.608 18 R N -0.246 120.239 120.500 -0.025 0.000 2.807 18 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 18 R C 0.301 176.593 176.300 -0.014 0.000 0.862 18 R CA 1.307 57.396 56.100 -0.018 0.000 1.034 18 R CB -0.259 30.032 30.300 -0.015 0.000 0.918 18 R HN 0.469 nan 8.270 nan 0.000 0.405 19 V N 0.267 120.174 119.914 -0.012 0.000 2.932 19 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 19 V C -0.532 175.559 176.094 -0.005 0.000 1.147 19 V CA -1.223 61.072 62.300 -0.008 0.000 0.951 19 V CB 2.263 34.081 31.823 -0.009 0.000 1.031 19 V HN 0.784 nan 8.190 nan 0.000 0.426 20 M N 4.662 124.260 119.600 -0.003 0.000 2.268 20 M HA 0.648 5.128 4.480 -0.000 0.000 0.344 20 M C -0.374 175.928 176.300 0.003 0.000 1.106 20 M CA -0.399 54.902 55.300 0.001 0.000 1.010 20 M CB 1.276 33.877 32.600 0.002 0.000 1.649 20 M HN 1.120 nan 8.290 nan 0.000 0.443 21 C N 7.715 127.020 119.300 0.007 0.000 2.349 21 C HA 0.402 4.862 4.460 -0.000 0.000 0.348 21 C C 1.245 176.243 174.990 0.013 0.000 1.223 21 C CA -0.651 58.373 59.018 0.011 0.000 1.746 21 C CB -1.612 26.137 27.740 0.016 0.000 2.360 21 C HN 0.999 nan 8.230 nan 0.000 0.533 22 I N 1.551 122.127 120.570 0.010 0.000 3.875 22 I HA 0.478 4.648 4.170 -0.000 0.000 0.329 22 I C 0.100 176.222 176.117 0.008 0.000 1.295 22 I CA 0.154 61.459 61.300 0.009 0.000 1.129 22 I CB -0.480 37.523 38.000 0.005 0.000 1.008 22 I HN 0.448 nan 8.210 nan 0.000 0.413 23 K N 0.554 120.960 120.400 0.010 0.000 2.600 23 K HA 0.406 4.726 4.320 -0.000 0.000 0.262 23 K C -1.556 175.051 176.600 0.011 0.000 0.935 23 K CA -0.350 55.941 56.287 0.006 0.000 0.866 23 K CB 2.215 34.715 32.500 -0.001 0.000 1.354 23 K HN -0.115 nan 8.250 nan 0.000 0.419 24 V N 5.547 125.467 119.914 0.010 0.000 2.270 24 V HA 0.332 4.452 4.120 -0.000 0.000 0.263 24 V C -0.248 175.850 176.094 0.007 0.000 1.066 24 V CA -0.781 61.528 62.300 0.016 0.000 0.857 24 V CB -0.097 31.738 31.823 0.020 0.000 1.099 24 V HN 0.527 nan 8.190 nan 0.000 0.476 25 L N 3.389 124.619 121.223 0.012 0.000 2.461 25 L HA 0.644 4.984 4.340 -0.000 0.000 0.272 25 L C 1.273 178.152 176.870 0.015 0.000 1.197 25 L CA 1.134 55.980 54.840 0.010 0.000 0.836 25 L CB 0.146 42.215 42.059 0.017 0.000 1.105 25 L HN 0.729 nan 8.230 nan 0.000 0.477 26 G N 0.032 108.838 108.800 0.009 0.000 2.407 26 G HA2 0.427 4.387 3.960 -0.000 0.000 0.210 26 G HA3 0.427 4.387 3.960 -0.000 0.000 0.210 26 G C 0.113 175.015 174.900 0.004 0.000 1.015 26 G CA -0.152 44.955 45.100 0.012 0.000 0.807 26 G HN 1.335 nan 8.290 nan 0.000 0.539 27 G N -1.053 107.745 108.800 -0.004 0.000 2.340 27 G HA2 0.476 4.436 3.960 -0.000 0.000 0.527 27 G HA3 0.476 4.436 3.960 -0.000 0.000 0.527 27 G C -0.280 174.610 174.900 -0.016 0.000 1.381 27 G CA 0.372 45.469 45.100 -0.004 0.000 1.001 27 G HN 1.613 nan 8.290 nan 0.000 0.626 28 S N 0.089 115.784 115.700 -0.009 0.000 2.549 28 S HA 0.425 4.895 4.470 -0.000 0.000 0.283 28 S C 1.428 176.046 174.600 0.031 0.000 1.320 28 S CA 0.997 59.172 58.200 -0.041 0.000 1.058 28 S CB -0.145 63.062 63.200 0.011 0.000 0.882 28 S HN 1.336 nan 8.310 nan 0.000 0.498 29 H N 0.605 119.655 119.070 -0.033 0.000 3.580 29 H HA -0.176 4.380 4.556 -0.000 0.000 0.224 29 H C 0.644 175.926 175.328 -0.077 0.000 1.047 29 H CA 1.296 57.315 56.048 -0.048 0.000 1.204 29 H CB -1.014 28.721 29.762 -0.046 0.000 1.193 29 H HN 0.701 nan 8.280 nan 0.000 0.319 30 R N 2.521 123.029 120.500 0.013 0.000 2.955 30 R HA -0.114 4.226 4.340 -0.000 0.000 0.334 30 R C 1.255 177.496 176.300 -0.097 0.000 0.778 30 R CA 0.172 56.249 56.100 -0.039 0.000 1.110 30 R CB 0.323 30.608 30.300 -0.025 0.000 0.889 30 R HN 0.189 nan 8.270 nan 0.000 0.396 31 R N 3.625 123.990 120.500 -0.226 0.000 2.340 31 R HA -0.160 4.180 4.340 -0.000 0.000 0.199 31 R C 0.467 176.556 176.300 -0.351 0.000 0.998 31 R CA 1.727 57.549 56.100 -0.464 0.000 0.874 31 R CB -0.833 28.831 30.300 -1.060 0.000 0.721 31 R HN 0.506 nan 8.270 nan 0.000 0.473 32 Y N -1.307 119.011 120.300 0.031 0.000 2.496 32 Y HA 0.666 5.216 4.550 -0.000 0.000 0.325 32 Y C 0.119 176.036 175.900 0.028 0.000 1.271 32 Y CA -1.335 56.781 58.100 0.027 0.000 1.368 32 Y CB 0.566 39.041 38.460 0.025 0.000 1.415 32 Y HN 0.376 nan 8.280 nan 0.000 0.527 33 A N -0.671 122.273 122.820 0.207 0.000 2.547 33 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 33 A C -0.341 177.309 177.584 0.109 0.000 1.056 33 A CA 0.092 52.202 52.037 0.123 0.000 0.688 33 A CB 1.262 20.310 19.000 0.081 0.000 1.282 33 A HN 1.159 nan 8.150 nan 0.000 0.400 34 G N -0.604 108.252 108.800 0.093 0.000 2.933 34 G HA2 0.730 4.690 3.960 -0.000 0.000 0.203 34 G HA3 0.730 4.690 3.960 -0.000 0.000 0.203 34 G C 0.921 175.865 174.900 0.074 0.000 1.170 34 G CA 0.776 45.924 45.100 0.079 0.000 0.880 34 G HN 2.220 nan 8.290 nan 0.000 0.573 35 V N -1.649 118.317 119.914 0.086 0.000 0.681 35 V HA -0.194 3.926 4.120 -0.000 0.000 0.092 35 V C 1.240 177.373 176.094 0.066 0.000 1.012 35 V CA 2.438 64.794 62.300 0.093 0.000 3.144 35 V CB -1.633 30.247 31.823 0.095 0.000 0.324 35 V HN 2.529 nan 8.190 nan 0.000 0.289 36 G N 1.830 110.677 108.800 0.079 0.000 3.829 36 G HA2 0.601 4.561 3.960 -0.000 0.000 0.289 36 G HA3 0.601 4.561 3.960 -0.000 0.000 0.289 36 G C -1.044 173.936 174.900 0.133 0.000 1.274 36 G CA 0.264 45.408 45.100 0.072 0.000 0.698 36 G HN 0.759 nan 8.290 nan 0.000 0.488 37 D N 0.742 121.191 120.400 0.081 0.000 2.414 37 D HA 0.436 5.076 4.640 -0.000 0.000 0.241 37 D C 0.254 176.599 176.300 0.074 0.000 1.008 37 D CA -0.548 53.516 54.000 0.107 0.000 1.001 37 D CB 2.050 42.899 40.800 0.082 0.000 1.277 37 D HN 0.021 nan 8.370 nan 0.000 0.538 38 I N 1.357 121.986 120.570 0.097 0.000 2.441 38 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 38 I C 0.128 176.268 176.117 0.039 0.000 1.049 38 I CA -0.095 61.247 61.300 0.071 0.000 1.381 38 I CB 0.260 38.315 38.000 0.090 0.000 1.409 38 I HN 0.151 nan 8.210 nan 0.000 0.523 39 I N 5.320 125.901 120.570 0.020 0.000 2.569 39 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 39 I C 0.007 176.130 176.117 0.009 0.000 1.088 39 I CA -1.156 60.153 61.300 0.015 0.000 1.047 39 I CB 1.975 39.981 38.000 0.010 0.000 1.237 39 I HN 0.416 nan 8.210 nan 0.000 0.421 40 K N 5.416 125.822 120.400 0.010 0.000 2.315 40 K HA 0.368 4.687 4.320 -0.000 0.000 0.291 40 K C -0.580 176.023 176.600 0.004 0.000 1.074 40 K CA 0.040 56.331 56.287 0.007 0.000 0.936 40 K CB 0.115 32.619 32.500 0.006 0.000 1.049 40 K HN 0.480 nan 8.250 nan 0.000 0.471 41 I N 2.248 122.819 120.570 0.001 0.000 3.062 41 I HA 0.451 4.621 4.170 -0.000 0.000 0.316 41 I C -0.659 175.457 176.117 -0.000 0.000 1.041 41 I CA -0.051 61.248 61.300 -0.000 0.000 1.069 41 I CB 2.188 40.185 38.000 -0.005 0.000 1.300 41 I HN 0.610 nan 8.210 nan 0.000 0.518 42 T N 5.345 119.898 114.554 -0.001 0.000 3.262 42 T HA 0.424 4.773 4.350 -0.000 0.000 0.336 42 T C -0.259 174.440 174.700 -0.002 0.000 0.911 42 T CA -0.321 61.778 62.100 -0.001 0.000 1.154 42 T CB -0.029 68.839 68.868 0.000 0.000 1.007 42 T HN 0.370 nan 8.240 nan 0.000 0.488 43 I N 3.445 124.014 120.570 -0.003 0.000 3.247 43 I HA -0.139 4.031 4.170 -0.000 0.000 0.309 43 I C 1.378 177.492 176.117 -0.004 0.000 1.246 43 I CA 0.693 61.991 61.300 -0.004 0.000 1.384 43 I CB 0.387 38.385 38.000 -0.003 0.000 1.401 43 I HN 0.426 nan 8.210 nan 0.000 0.520 44 K N 5.203 125.600 120.400 -0.005 0.000 2.358 44 K HA 0.139 4.459 4.320 -0.000 0.000 0.200 44 K C 0.896 177.492 176.600 -0.008 0.000 1.030 44 K CA 0.216 56.500 56.287 -0.006 0.000 1.097 44 K CB 0.943 33.440 32.500 -0.005 0.000 0.862 44 K HN 0.580 nan 8.250 nan 0.000 0.534 45 E N 0.049 120.244 120.200 -0.010 0.000 3.249 45 E HA 0.217 4.567 4.350 -0.000 0.000 0.184 45 E C 0.010 176.603 176.600 -0.012 0.000 1.163 45 E CA 0.583 56.976 56.400 -0.012 0.000 1.353 45 E CB 0.383 30.073 29.700 -0.017 0.000 1.466 45 E HN 0.058 nan 8.360 nan 0.000 0.502 46 A N 1.277 124.090 122.820 -0.012 0.000 6.131 46 A HA -0.250 4.070 4.320 -0.000 0.000 0.421 46 A C 0.031 177.607 177.584 -0.012 0.000 1.585 46 A CA 0.909 52.941 52.037 -0.009 0.000 0.641 46 A CB -1.300 17.697 19.000 -0.005 0.000 2.282 46 A HN 0.291 nan 8.150 nan 0.000 0.449 47 I N 1.607 122.171 120.570 -0.009 0.000 2.924 47 I HA 0.429 4.599 4.170 -0.000 0.000 0.316 47 I C -0.462 175.651 176.117 -0.007 0.000 1.014 47 I CA -1.870 59.423 61.300 -0.012 0.000 1.106 47 I CB 1.659 39.653 38.000 -0.010 0.000 1.311 47 I HN 0.754 nan 8.210 nan 0.000 0.502 48 P HA -0.159 nan 4.420 nan 0.000 0.214 48 P C 0.821 178.120 177.300 -0.002 0.000 1.163 48 P CA 1.704 64.802 63.100 -0.005 0.000 0.889 48 P CB 0.256 31.953 31.700 -0.006 0.000 0.790 49 R N -1.130 119.370 120.500 0.000 0.000 1.864 49 R HA 0.355 4.695 4.340 -0.000 0.000 0.174 49 R C 1.743 178.047 176.300 0.006 0.000 1.773 49 R CA 0.491 56.593 56.100 0.003 0.000 1.381 49 R CB -1.255 29.048 30.300 0.005 0.000 1.066 49 R HN 0.198 nan 8.270 nan 0.000 0.482 50 G N 1.081 109.887 108.800 0.010 0.000 2.582 50 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.288 50 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.288 50 G C 0.438 175.346 174.900 0.014 0.000 1.247 50 G CA 0.995 46.105 45.100 0.016 0.000 0.972 50 G HN 0.418 nan 8.290 nan 0.000 0.557 51 K N -1.560 118.848 120.400 0.014 0.000 2.493 51 K HA 0.438 4.758 4.320 -0.000 0.000 0.201 51 K C 0.573 177.178 176.600 0.008 0.000 1.355 51 K CA 0.817 57.111 56.287 0.011 0.000 0.953 51 K CB 0.742 33.250 32.500 0.012 0.000 1.316 51 K HN 1.075 nan 8.250 nan 0.000 0.522 52 V N 2.490 122.409 119.914 0.008 0.000 2.448 52 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 52 V C -0.502 175.594 176.094 0.004 0.000 1.025 52 V CA -1.203 61.100 62.300 0.005 0.000 0.859 52 V CB 1.238 33.064 31.823 0.005 0.000 0.988 52 V HN 0.108 nan 8.190 nan 0.000 0.431 53 K N 3.842 124.243 120.400 0.002 0.000 2.209 53 K HA 0.506 4.826 4.320 -0.000 0.000 0.238 53 K C 0.157 176.757 176.600 -0.001 0.000 1.028 53 K CA -0.590 55.697 56.287 0.000 0.000 0.935 53 K CB 0.815 33.316 32.500 0.000 0.000 1.162 53 K HN 0.773 nan 8.250 nan 0.000 0.485 54 K N -0.930 119.469 120.400 -0.002 0.000 2.185 54 K HA 0.057 4.377 4.320 -0.000 0.000 0.245 54 K C 1.101 177.700 176.600 -0.002 0.000 1.035 54 K CA 0.772 57.057 56.287 -0.002 0.000 0.847 54 K CB -1.185 31.313 32.500 -0.003 0.000 1.056 54 K HN 0.889 nan 8.250 nan 0.000 0.518 55 G N -0.482 108.317 108.800 -0.002 0.000 2.382 55 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.259 55 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.259 55 G C -0.096 174.804 174.900 -0.000 0.000 1.009 55 G CA 0.812 45.911 45.100 -0.001 0.000 0.625 55 G HN 0.765 nan 8.290 nan 0.000 0.541 56 D N 0.007 120.407 120.400 -0.000 0.000 2.419 56 D HA 0.390 5.030 4.640 -0.000 0.000 0.236 56 D C 0.367 176.668 176.300 0.000 0.000 1.165 56 D CA 0.693 54.693 54.000 0.000 0.000 0.882 56 D CB 1.470 42.271 40.800 0.001 0.000 1.201 56 D HN 0.266 nan 8.370 nan 0.000 0.443 57 V N 3.524 123.439 119.914 0.001 0.000 2.445 57 V HA 0.259 4.379 4.120 -0.000 0.000 0.283 57 V C 0.441 176.536 176.094 0.002 0.000 1.014 57 V CA -0.488 61.812 62.300 0.001 0.000 0.852 57 V CB 0.812 32.635 31.823 0.001 0.000 1.021 57 V HN 0.383 nan 8.190 nan 0.000 0.435 58 L N 2.116 123.340 121.223 0.002 0.000 2.778 58 L HA 0.860 5.200 4.340 -0.000 0.000 0.246 58 L C -0.490 176.382 176.870 0.003 0.000 1.820 58 L CA -1.119 53.723 54.840 0.003 0.000 1.986 58 L CB 1.404 43.464 42.059 0.002 0.000 2.298 58 L HN 0.230 nan 8.230 nan 0.000 0.580 59 K N -0.261 120.141 120.400 0.003 0.000 2.464 59 K HA 0.838 5.158 4.320 -0.000 0.000 0.253 59 K C -1.493 175.102 176.600 -0.008 0.000 0.933 59 K CA -0.445 55.844 56.287 0.004 0.000 0.801 59 K CB 2.345 34.854 32.500 0.015 0.000 1.271 59 K HN 0.779 nan 8.250 nan 0.000 0.430 60 A N 1.168 123.977 122.820 -0.017 0.000 2.475 60 A HA 0.651 4.971 4.320 -0.000 0.000 0.301 60 A C -0.814 176.729 177.584 -0.069 0.000 1.059 60 A CA -0.854 51.156 52.037 -0.045 0.000 0.710 60 A CB 1.184 20.160 19.000 -0.040 0.000 1.288 60 A HN 0.517 nan 8.150 nan 0.000 0.408 61 V N 0.562 120.391 119.914 -0.141 0.000 2.509 61 V HA 0.669 4.789 4.120 -0.000 0.000 0.284 61 V C 0.253 176.249 176.094 -0.164 0.000 1.047 61 V CA -0.739 61.436 62.300 -0.208 0.000 0.952 61 V CB 0.941 32.450 31.823 -0.522 0.000 0.988 61 V HN 0.669 nan 8.190 nan 0.000 0.469 62 V N 4.665 124.514 119.914 -0.107 0.000 2.572 62 V HA 0.165 4.285 4.120 -0.000 0.000 0.291 62 V C 1.019 177.048 176.094 -0.108 0.000 1.039 62 V CA 0.258 62.513 62.300 -0.076 0.000 1.055 62 V CB 0.942 32.755 31.823 -0.017 0.000 0.969 62 V HN 0.863 nan 8.190 nan 0.000 0.482 63 V N 3.863 123.698 119.914 -0.132 0.000 3.359 63 V HA 0.321 4.441 4.120 -0.000 0.000 0.245 63 V C 0.552 176.471 176.094 -0.293 0.000 1.247 63 V CA 0.287 62.476 62.300 -0.185 0.000 1.145 63 V CB 0.270 31.970 31.823 -0.205 0.000 0.906 63 V HN 0.828 nan 8.190 nan 0.000 0.464 64 R N 0.303 120.633 120.500 -0.283 0.000 2.604 64 R HA 0.645 4.985 4.340 -0.000 0.000 0.281 64 R C -0.503 175.790 176.300 -0.012 0.000 1.020 64 R CA 0.206 56.071 56.100 -0.391 0.000 0.899 64 R CB 2.249 32.088 30.300 -0.767 0.000 1.205 64 R HN 0.369 nan 8.270 nan 0.000 0.450 65 T N -2.181 112.514 114.554 0.236 0.000 2.887 65 T HA 0.423 4.773 4.350 -0.000 0.000 0.292 65 T C 0.288 175.113 174.700 0.209 0.000 1.087 65 T CA -0.936 61.267 62.100 0.171 0.000 1.009 65 T CB 2.047 70.991 68.868 0.126 0.000 1.203 65 T HN 0.462 nan 8.240 nan 0.000 0.518 66 K N -0.302 120.161 120.400 0.104 0.000 2.262 66 K HA 0.173 4.493 4.320 -0.000 0.000 0.200 66 K C 1.981 178.599 176.600 0.030 0.000 1.049 66 K CA -0.019 56.309 56.287 0.068 0.000 0.979 66 K CB 0.071 32.591 32.500 0.034 0.000 0.773 66 K HN 0.301 nan 8.250 nan 0.000 0.474 67 K N 0.783 121.198 120.400 0.026 0.000 2.288 67 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 67 K C 0.872 177.475 176.600 0.004 0.000 1.048 67 K CA 0.948 57.238 56.287 0.004 0.000 0.956 67 K CB -0.132 32.367 32.500 -0.002 0.000 0.746 67 K HN 0.367 nan 8.250 nan 0.000 0.461 68 G N -0.240 108.576 108.800 0.027 0.000 2.632 68 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.224 68 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.224 68 G C -0.967 173.950 174.900 0.028 0.000 1.341 68 G CA -0.320 44.775 45.100 -0.008 0.000 0.880 68 G HN 0.071 nan 8.290 nan 0.000 0.566 69 V N 1.020 120.933 119.914 -0.001 0.000 2.653 69 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 69 V C 0.282 176.378 176.094 0.003 0.000 1.097 69 V CA -0.276 62.040 62.300 0.027 0.000 0.908 69 V CB 1.528 33.391 31.823 0.067 0.000 1.024 69 V HN 1.186 nan 8.190 nan 0.000 0.435 70 R N 3.885 124.389 120.500 0.008 0.000 2.349 70 R HA 0.748 5.088 4.340 -0.000 0.000 0.299 70 R C -0.820 175.486 176.300 0.010 0.000 1.027 70 R CA -0.798 55.303 56.100 0.002 0.000 0.958 70 R CB 1.600 31.901 30.300 0.002 0.000 1.047 70 R HN 0.497 nan 8.270 nan 0.000 0.468 71 R N 2.674 123.178 120.500 0.006 0.000 2.732 71 R HA 0.288 4.628 4.340 -0.000 0.000 0.278 71 R C -1.934 174.370 176.300 0.007 0.000 0.976 71 R CA -2.302 53.804 56.100 0.011 0.000 0.963 71 R CB 1.195 31.502 30.300 0.011 0.000 1.150 71 R HN 0.420 nan 8.270 nan 0.000 0.478 72 P HA -0.389 nan 4.420 nan 0.000 0.228 72 P C 0.819 178.121 177.300 0.004 0.000 0.798 72 P CA 2.303 65.408 63.100 0.007 0.000 1.070 72 P CB -0.146 31.558 31.700 0.008 0.000 0.714 73 D N -1.286 119.115 120.400 0.003 0.000 2.292 73 D HA -0.209 4.431 4.640 -0.000 0.000 0.205 73 D C 1.543 177.842 176.300 -0.001 0.000 0.994 73 D CA 2.189 56.189 54.000 0.000 0.000 0.897 73 D CB -0.881 39.918 40.800 -0.001 0.000 0.907 73 D HN 0.524 nan 8.370 nan 0.000 0.467 74 G N 0.082 108.882 108.800 -0.001 0.000 2.313 74 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.215 74 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.215 74 G C 0.432 175.328 174.900 -0.008 0.000 1.023 74 G CA 0.678 45.776 45.100 -0.003 0.000 0.626 74 G HN 0.999 nan 8.290 nan 0.000 0.503 75 S N 0.087 115.780 115.700 -0.010 0.000 2.559 75 S HA 0.480 4.950 4.470 -0.000 0.000 0.282 75 S C 0.321 174.907 174.600 -0.023 0.000 1.336 75 S CA 0.597 58.787 58.200 -0.018 0.000 1.037 75 S CB 1.642 64.832 63.200 -0.018 0.000 0.853 75 S HN 1.473 nan 8.310 nan 0.000 0.523 76 V N 2.467 122.359 119.914 -0.037 0.000 3.102 76 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 76 V C -0.272 175.770 176.094 -0.088 0.000 1.135 76 V CA -1.006 61.264 62.300 -0.050 0.000 1.022 76 V CB 1.766 33.562 31.823 -0.045 0.000 1.056 76 V HN 0.954 nan 8.190 nan 0.000 0.436 77 I N 2.561 123.054 120.570 -0.130 0.000 2.534 77 I HA 0.645 4.815 4.170 -0.000 0.000 0.288 77 I C -0.651 175.238 176.117 -0.381 0.000 1.077 77 I CA -0.585 60.569 61.300 -0.244 0.000 1.051 77 I CB 2.056 39.907 38.000 -0.248 0.000 1.234 77 I HN 0.724 nan 8.210 nan 0.000 0.425 78 R N 4.877 125.107 120.500 -0.450 0.000 2.621 78 R HA 0.707 5.047 4.340 -0.000 0.000 0.284 78 R C -1.808 174.205 176.300 -0.478 0.000 0.998 78 R CA -0.782 55.057 56.100 -0.435 0.000 0.895 78 R CB 1.617 31.823 30.300 -0.156 0.000 1.195 78 R HN 0.208 nan 8.270 nan 0.000 0.450 79 F N 0.614 120.564 119.950 0.001 0.000 2.425 79 F HA 0.304 4.831 4.527 -0.000 0.000 0.331 79 F C 0.188 175.987 175.800 -0.002 0.000 1.085 79 F CA -1.153 56.848 58.000 0.001 0.000 1.028 79 F CB 1.088 40.090 39.000 0.003 0.000 1.177 79 F HN 0.373 nan 8.300 nan 0.000 0.487 80 D N 2.313 122.815 120.400 0.170 0.000 2.468 80 D HA 0.438 5.078 4.640 -0.000 0.000 0.218 80 D C 0.322 176.673 176.300 0.086 0.000 1.155 80 D CA 0.076 54.133 54.000 0.094 0.000 0.924 80 D CB 0.810 41.643 40.800 0.055 0.000 1.029 80 D HN 0.900 nan 8.370 nan 0.000 0.515 81 G N 2.288 111.136 108.800 0.079 0.000 3.071 81 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.620 81 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.620 81 G C -0.309 174.610 174.900 0.032 0.000 1.204 81 G CA -1.117 44.009 45.100 0.043 0.000 1.200 81 G HN 0.284 nan 8.290 nan 0.000 0.530 82 N N 0.029 118.743 118.700 0.023 0.000 2.305 82 N HA 0.463 5.203 4.740 -0.000 0.000 0.232 82 N C 0.434 175.923 175.510 -0.035 0.000 1.274 82 N CA 1.285 54.337 53.050 0.002 0.000 0.870 82 N CB 1.278 39.769 38.487 0.006 0.000 1.105 82 N HN 1.776 nan 8.380 nan 0.000 0.436 83 A N -0.186 122.593 122.820 -0.067 0.000 2.547 83 A HA 0.487 4.807 4.320 -0.000 0.000 0.298 83 A C -0.362 177.166 177.584 -0.094 0.000 1.062 83 A CA -0.911 51.077 52.037 -0.082 0.000 0.748 83 A CB 0.157 19.090 19.000 -0.112 0.000 1.288 83 A HN 0.874 nan 8.150 nan 0.000 0.396 84 C N -0.047 119.210 119.300 -0.071 0.000 3.119 84 C HA 0.979 5.439 4.460 -0.000 0.000 0.359 84 C C -0.591 174.353 174.990 -0.076 0.000 1.486 84 C CA -0.863 58.106 59.018 -0.081 0.000 1.556 84 C CB 1.105 28.809 27.740 -0.060 0.000 2.063 84 C HN 1.057 nan 8.230 nan 0.000 0.454 85 V N 2.139 121.997 119.914 -0.094 0.000 2.488 85 V HA 0.365 4.485 4.120 -0.000 0.000 0.293 85 V C -0.127 175.922 176.094 -0.075 0.000 1.027 85 V CA -0.173 62.078 62.300 -0.083 0.000 0.862 85 V CB 1.294 33.046 31.823 -0.119 0.000 1.008 85 V HN 0.857 nan 8.190 nan 0.000 0.428 86 L N 5.988 127.187 121.223 -0.041 0.000 2.499 86 L HA 0.526 4.866 4.340 -0.000 0.000 0.281 86 L C -0.149 176.704 176.870 -0.030 0.000 1.234 86 L CA 0.173 54.996 54.840 -0.028 0.000 0.839 86 L CB 0.002 42.054 42.059 -0.011 0.000 1.104 86 L HN 0.652 nan 8.230 nan 0.000 0.500 87 L N -0.606 120.606 121.223 -0.018 0.000 2.582 87 L HA 0.424 4.764 4.340 -0.000 0.000 0.257 87 L C -0.444 176.431 176.870 0.007 0.000 0.974 87 L CA -0.939 53.897 54.840 -0.006 0.000 0.851 87 L CB 1.813 43.868 42.059 -0.006 0.000 1.424 87 L HN 0.658 nan 8.230 nan 0.000 0.412 88 N N 1.688 120.396 118.700 0.013 0.000 2.223 88 N HA -0.149 4.591 4.740 -0.000 0.000 0.271 88 N C 0.219 175.741 175.510 0.019 0.000 1.315 88 N CA 0.835 53.894 53.050 0.015 0.000 0.835 88 N CB 0.530 39.028 38.487 0.018 0.000 1.066 88 N HN 0.961 nan 8.380 nan 0.000 0.486 89 N N 3.695 122.404 118.700 0.015 0.000 2.030 89 N HA -0.268 4.472 4.740 -0.000 0.000 0.194 89 N C 1.535 177.056 175.510 0.018 0.000 1.074 89 N CA 1.806 54.865 53.050 0.016 0.000 0.860 89 N CB -0.057 38.436 38.487 0.011 0.000 1.055 89 N HN 0.742 nan 8.380 nan 0.000 0.429 90 N N -0.278 118.430 118.700 0.014 0.000 2.111 90 N HA -0.156 4.584 4.740 -0.000 0.000 0.197 90 N C -0.001 175.518 175.510 0.016 0.000 1.011 90 N CA 1.624 54.682 53.050 0.013 0.000 0.880 90 N CB -0.427 38.066 38.487 0.009 0.000 1.031 90 N HN 0.109 nan 8.380 nan 0.000 0.444 91 S N 0.867 116.579 115.700 0.019 0.000 2.474 91 S HA 0.179 4.649 4.470 -0.000 0.000 0.224 91 S C -0.504 174.117 174.600 0.035 0.000 1.209 91 S CA -0.656 57.558 58.200 0.023 0.000 1.212 91 S CB 0.929 64.138 63.200 0.016 0.000 1.137 91 S HN 0.245 nan 8.310 nan 0.000 0.446 92 E N 1.397 121.626 120.200 0.048 0.000 3.708 92 E HA -0.250 4.100 4.350 -0.000 0.000 0.258 92 E C -0.222 176.421 176.600 0.072 0.000 1.518 92 E CA 0.838 57.285 56.400 0.078 0.000 2.318 92 E CB -0.620 29.148 29.700 0.114 0.000 2.071 92 E HN 0.499 nan 8.360 nan 0.000 0.451 93 Q N -0.737 119.129 119.800 0.110 0.000 3.230 93 Q HA -0.122 4.218 4.340 -0.000 0.000 0.025 93 Q C -2.288 173.736 176.000 0.041 0.000 1.707 93 Q CA 1.068 56.923 55.803 0.086 0.000 0.242 93 Q CB -1.028 27.745 28.738 0.060 0.000 0.584 93 Q HN 0.444 nan 8.270 nan 0.000 0.322 94 P HA -0.039 nan 4.420 nan 0.000 0.266 94 P C 0.632 177.928 177.300 -0.005 0.000 1.193 94 P CA 0.097 63.190 63.100 -0.012 0.000 0.770 94 P CB 0.464 32.147 31.700 -0.028 0.000 0.836 95 I N 1.914 122.478 120.570 -0.010 0.000 2.927 95 I HA 0.262 4.432 4.170 -0.000 0.000 0.268 95 I C 1.074 177.188 176.117 -0.006 0.000 1.153 95 I CA 0.674 61.972 61.300 -0.003 0.000 1.459 95 I CB -0.600 37.400 38.000 -0.000 0.000 1.149 95 I HN 0.390 nan 8.210 nan 0.000 0.443 96 G N -0.211 108.583 108.800 -0.010 0.000 2.507 96 G HA2 0.362 4.322 3.960 -0.000 0.000 0.271 96 G HA3 0.362 4.322 3.960 -0.000 0.000 0.271 96 G C 0.823 175.702 174.900 -0.036 0.000 1.189 96 G CA 0.387 45.480 45.100 -0.012 0.000 0.859 96 G HN 0.393 nan 8.290 nan 0.000 0.542 97 T N -0.630 113.897 114.554 -0.045 0.000 2.739 97 T HA 0.088 4.438 4.350 -0.000 0.000 0.249 97 T C 1.055 175.684 174.700 -0.118 0.000 1.050 97 T CA 0.215 62.277 62.100 -0.064 0.000 1.165 97 T CB -0.016 68.822 68.868 -0.050 0.000 0.872 97 T HN 0.347 nan 8.240 nan 0.000 0.411 98 R N 1.110 121.498 120.500 -0.187 0.000 2.528 98 R HA 0.642 4.982 4.340 -0.000 0.000 0.271 98 R C -0.967 175.049 176.300 -0.474 0.000 1.056 98 R CA -0.853 55.042 56.100 -0.341 0.000 1.117 98 R CB 0.196 30.218 30.300 -0.464 0.000 1.085 98 R HN 0.358 nan 8.270 nan 0.000 0.530 99 I N 2.298 122.576 120.570 -0.486 0.000 2.439 99 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 99 I C -0.673 175.200 176.117 -0.406 0.000 1.021 99 I CA -0.374 60.698 61.300 -0.380 0.000 1.091 99 I CB 0.943 38.835 38.000 -0.180 0.000 1.242 99 I HN 0.346 nan 8.210 nan 0.000 0.439 100 F N 3.989 123.913 119.950 -0.043 0.000 2.371 100 F HA 0.755 5.282 4.527 -0.000 0.000 0.329 100 F C 1.211 176.978 175.800 -0.054 0.000 1.107 100 F CA -0.546 57.431 58.000 -0.039 0.000 1.137 100 F CB 0.654 39.634 39.000 -0.034 0.000 1.214 100 F HN 0.673 nan 8.300 nan 0.000 0.536 101 G N 1.701 110.586 108.800 0.142 0.000 2.731 101 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 101 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 101 G C -3.078 171.823 174.900 0.000 0.000 1.395 101 G CA -1.435 43.695 45.100 0.051 0.000 0.870 101 G HN 0.567 nan 8.290 nan 0.000 0.591 102 P HA 0.440 nan 4.420 nan 0.000 0.271 102 P C 0.843 178.113 177.300 -0.049 0.000 1.216 102 P CA 0.345 63.464 63.100 0.031 0.000 0.776 102 P CB 1.371 33.151 31.700 0.133 0.000 0.881 103 V N 0.917 120.824 119.914 -0.011 0.000 3.653 103 V HA 0.752 4.872 4.120 -0.000 0.000 0.281 103 V C 0.022 176.165 176.094 0.082 0.000 1.132 103 V CA -0.395 61.881 62.300 -0.040 0.000 0.915 103 V CB 0.545 32.352 31.823 -0.028 0.000 1.241 103 V HN 0.656 nan 8.190 nan 0.000 0.441 104 T N -0.163 114.442 114.554 0.086 0.000 2.876 104 T HA 0.492 4.842 4.350 -0.000 0.000 0.289 104 T C 0.633 175.394 174.700 0.102 0.000 1.014 104 T CA -0.566 61.627 62.100 0.155 0.000 0.986 104 T CB 1.740 70.728 68.868 0.201 0.000 1.021 104 T HN 0.966 nan 8.240 nan 0.000 0.458 105 R N 0.967 121.523 120.500 0.094 0.000 2.377 105 R HA -0.063 4.277 4.340 -0.000 0.000 0.207 105 R C 0.186 176.530 176.300 0.073 0.000 1.075 105 R CA 0.985 57.127 56.100 0.071 0.000 1.035 105 R CB -0.699 29.634 30.300 0.056 0.000 0.857 105 R HN 0.610 nan 8.270 nan 0.000 0.475 106 E N 0.385 120.638 120.200 0.088 0.000 2.371 106 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 106 E C 0.990 177.660 176.600 0.116 0.000 1.012 106 E CA 0.288 56.743 56.400 0.091 0.000 0.860 106 E CB 0.092 29.851 29.700 0.098 0.000 0.811 106 E HN 0.129 nan 8.360 nan 0.000 0.502 107 L N 0.436 121.735 121.223 0.125 0.000 2.611 107 L HA 0.120 4.460 4.340 -0.000 0.000 0.229 107 L C 1.584 178.549 176.870 0.159 0.000 1.137 107 L CA 0.567 55.521 54.840 0.190 0.000 0.901 107 L CB -0.821 41.322 42.059 0.141 0.000 1.098 107 L HN 0.159 nan 8.230 nan 0.000 0.456 108 R N 0.461 121.020 120.500 0.097 0.000 2.395 108 R HA -0.023 4.317 4.340 -0.000 0.000 0.203 108 R C 0.619 176.948 176.300 0.048 0.000 1.076 108 R CA 0.273 56.413 56.100 0.066 0.000 1.059 108 R CB -0.634 29.694 30.300 0.046 0.000 0.860 108 R HN 0.344 nan 8.270 nan 0.000 0.476 109 S N 0.508 116.239 115.700 0.052 0.000 2.546 109 S HA 0.015 4.485 4.470 -0.000 0.000 0.290 109 S C 0.222 174.795 174.600 -0.046 0.000 1.290 109 S CA -0.557 57.628 58.200 -0.026 0.000 1.069 109 S CB 1.297 64.432 63.200 -0.107 0.000 0.846 109 S HN 0.317 nan 8.310 nan 0.000 0.495 110 E N 1.332 121.497 120.200 -0.059 0.000 2.527 110 E HA -0.058 4.292 4.350 -0.000 0.000 0.204 110 E C 1.232 177.783 176.600 -0.082 0.000 1.132 110 E CA 0.493 56.864 56.400 -0.049 0.000 0.905 110 E CB -0.024 29.652 29.700 -0.041 0.000 0.875 110 E HN 0.641 nan 8.360 nan 0.000 0.548 111 K N -1.296 119.001 120.400 -0.172 0.000 2.391 111 K HA 0.127 4.447 4.320 -0.000 0.000 0.197 111 K C 0.841 177.344 176.600 -0.162 0.000 1.087 111 K CA 0.245 56.379 56.287 -0.255 0.000 1.012 111 K CB 0.320 32.534 32.500 -0.476 0.000 0.925 111 K HN 0.196 nan 8.250 nan 0.000 0.547 112 F N 0.949 120.898 119.950 -0.002 0.000 2.706 112 F HA 0.237 4.764 4.527 -0.000 0.000 0.313 112 F C 1.850 177.645 175.800 -0.008 0.000 1.096 112 F CA -0.659 57.338 58.000 -0.005 0.000 1.219 112 F CB 0.209 39.207 39.000 -0.003 0.000 1.051 112 F HN -0.286 nan 8.300 nan 0.000 0.568 113 M N 0.824 120.513 119.600 0.149 0.000 2.240 113 M HA -0.380 4.100 4.480 -0.000 0.000 0.250 113 M C 2.300 178.640 176.300 0.068 0.000 1.075 113 M CA 2.015 57.364 55.300 0.083 0.000 1.072 113 M CB -1.117 31.509 32.600 0.043 0.000 1.305 113 M HN 0.091 nan 8.290 nan 0.000 0.414 114 K N 0.353 120.793 120.400 0.066 0.000 2.144 114 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 114 K C 1.672 178.281 176.600 0.015 0.000 1.047 114 K CA 1.754 58.063 56.287 0.036 0.000 0.927 114 K CB -0.543 31.980 32.500 0.039 0.000 0.716 114 K HN 0.511 nan 8.250 nan 0.000 0.454 115 I N 0.042 120.625 120.570 0.023 0.000 2.235 115 I HA -0.134 4.036 4.170 -0.000 0.000 0.241 115 I C 1.631 177.738 176.117 -0.017 0.000 1.085 115 I CA 1.096 62.383 61.300 -0.021 0.000 1.378 115 I CB -0.144 37.819 38.000 -0.061 0.000 1.076 115 I HN 0.244 nan 8.210 nan 0.000 0.415 116 I N 0.382 120.961 120.570 0.014 0.000 2.800 116 I HA -0.182 3.988 4.170 -0.000 0.000 0.266 116 I C 2.087 178.208 176.117 0.007 0.000 1.249 116 I CA 1.423 62.732 61.300 0.015 0.000 1.458 116 I CB -1.512 36.514 38.000 0.042 0.000 1.093 116 I HN 0.268 nan 8.210 nan 0.000 0.466 117 S N -0.024 115.677 115.700 0.003 0.000 2.754 117 S HA 0.338 4.808 4.470 -0.000 0.000 0.223 117 S C 0.250 174.838 174.600 -0.020 0.000 0.951 117 S CA -0.371 57.827 58.200 -0.004 0.000 0.954 117 S CB -0.902 62.298 63.200 -0.000 0.000 0.780 117 S HN 0.307 nan 8.310 nan 0.000 0.509 118 L N 1.020 122.224 121.223 -0.030 0.000 2.322 118 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 118 L C 1.282 178.128 176.870 -0.040 0.000 1.014 118 L CA 0.010 54.819 54.840 -0.050 0.000 0.815 118 L CB 1.098 43.106 42.059 -0.086 0.000 1.247 118 L HN 0.150 nan 8.230 nan 0.000 0.421 119 A N 3.798 126.594 122.820 -0.039 0.000 1.762 119 A HA -0.309 4.011 4.320 -0.000 0.000 0.285 119 A C -0.379 177.199 177.584 -0.010 0.000 2.926 119 A CA 2.515 54.538 52.037 -0.023 0.000 0.873 119 A CB -2.685 16.298 19.000 -0.028 0.000 0.820 119 A HN 0.809 nan 8.150 nan 0.000 0.524 120 P HA -0.178 nan 4.420 nan 0.000 0.242 120 P C 0.736 178.050 177.300 0.023 0.000 0.919 120 P CA 1.756 64.861 63.100 0.009 0.000 1.082 120 P CB -0.041 31.657 31.700 -0.002 0.000 0.714 121 E N -2.855 117.366 120.200 0.035 0.000 2.391 121 E HA 0.395 4.745 4.350 -0.000 0.000 0.256 121 E C -0.611 176.022 176.600 0.055 0.000 0.975 121 E CA -0.994 55.435 56.400 0.048 0.000 0.881 121 E CB 1.304 31.045 29.700 0.069 0.000 1.728 121 E HN 0.002 nan 8.360 nan 0.000 0.446 122 V N 0.000 119.951 119.914 0.062 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.339 62.300 0.064 0.000 1.235 122 V CB 0.000 31.876 31.823 0.088 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556