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 3oi5_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.094 0.000 0.988 1 M CB 0.000 32.405 32.600 -0.326 0.000 1.302 2 I N 3.724 124.325 120.570 0.050 0.000 2.474 2 I HA 0.457 4.627 4.170 0.000 0.000 0.287 2 I C 0.304 176.507 176.117 0.144 0.000 1.048 2 I CA 0.454 61.798 61.300 0.074 0.000 1.383 2 I CB 1.146 39.173 38.000 0.045 0.000 1.412 2 I HN 0.936 nan 8.210 nan 0.000 0.531 3 Q N 7.602 127.487 119.800 0.141 0.000 2.615 3 Q HA 0.622 4.962 4.340 0.000 0.000 0.298 3 Q C -2.974 173.082 176.000 0.093 0.000 1.023 3 Q CA -2.009 53.884 55.803 0.149 0.000 0.768 3 Q CB 2.288 31.168 28.738 0.236 0.000 1.500 3 Q HN 0.273 nan 8.270 nan 0.000 0.441 4 P HA -0.090 nan 4.420 nan 0.000 0.260 4 P C -0.409 176.932 177.300 0.069 0.000 1.185 4 P CA 0.891 64.022 63.100 0.052 0.000 0.763 4 P CB 1.005 32.725 31.700 0.033 0.000 0.776 5 Q N -0.247 119.602 119.800 0.082 0.000 3.362 5 Q HA -0.104 4.236 4.340 0.000 0.000 0.178 5 Q C -0.073 176.029 176.000 0.171 0.000 0.640 5 Q CA 1.536 57.408 55.803 0.116 0.000 1.137 5 Q CB -2.346 26.442 28.738 0.084 0.000 0.832 5 Q HN 0.499 nan 8.270 nan 0.000 1.128 6 T N 0.984 115.623 114.554 0.141 0.000 2.932 6 T HA 0.288 4.638 4.350 0.000 0.000 0.312 6 T C -0.260 174.592 174.700 0.252 0.000 1.071 6 T CA 0.343 62.540 62.100 0.162 0.000 1.128 6 T CB 0.145 69.074 68.868 0.102 0.000 0.984 6 T HN 0.127 nan 8.240 nan 0.000 0.549 7 Y N 1.778 122.082 120.300 0.006 0.000 2.420 7 Y HA 0.539 5.089 4.550 -0.000 0.000 0.334 7 Y C -0.281 175.617 175.900 -0.004 0.000 1.094 7 Y CA -1.488 56.613 58.100 0.002 0.000 1.126 7 Y CB 1.183 39.645 38.460 0.003 0.000 1.217 7 Y HN 0.255 nan 8.280 nan 0.000 0.462 8 L N 3.130 124.366 121.223 0.021 0.000 2.406 8 L HA 0.291 4.631 4.340 0.000 0.000 0.272 8 L C -0.263 176.601 176.870 -0.010 0.000 0.980 8 L CA -1.103 53.736 54.840 -0.002 0.000 0.831 8 L CB 1.465 43.497 42.059 -0.044 0.000 1.253 8 L HN 0.632 nan 8.230 nan 0.000 0.406 9 E N 1.746 121.955 120.200 0.015 0.000 2.481 9 E HA 0.136 4.486 4.350 0.000 0.000 0.263 9 E C -0.315 176.279 176.600 -0.010 0.000 0.992 9 E CA 0.187 56.595 56.400 0.014 0.000 0.938 9 E CB 0.822 30.534 29.700 0.021 0.000 0.933 9 E HN 0.336 nan 8.360 nan 0.000 0.453 10 V N 1.717 121.634 119.914 0.004 0.000 2.304 10 V HA 0.588 4.708 4.120 0.000 0.000 0.269 10 V C 0.501 176.619 176.094 0.040 0.000 1.036 10 V CA -0.321 61.978 62.300 -0.002 0.000 0.840 10 V CB 1.014 32.838 31.823 0.000 0.000 1.036 10 V HN 0.695 nan 8.190 nan 0.000 0.466 11 A N 4.103 126.923 122.820 -0.000 0.000 2.604 11 A HA 0.476 4.796 4.320 0.000 0.000 0.248 11 A C 0.423 177.964 177.584 -0.071 0.000 1.466 11 A CA 0.374 52.428 52.037 0.028 0.000 1.222 11 A CB -1.209 17.762 19.000 -0.049 0.000 0.945 11 A HN 1.137 nan 8.150 nan 0.000 0.600 12 D N -2.645 117.749 120.400 -0.010 0.000 2.665 12 D HA 0.087 4.727 4.640 0.000 0.000 0.287 12 D C -0.442 175.920 176.300 0.104 0.000 1.266 12 D CA -0.578 53.283 54.000 -0.231 0.000 0.830 12 D CB -0.377 40.306 40.800 -0.196 0.000 1.356 12 D HN 0.071 nan 8.370 nan 0.000 0.437 13 N N -1.413 117.309 118.700 0.036 0.000 2.375 13 N HA 0.070 4.810 4.740 0.000 0.000 0.220 13 N C 0.456 176.012 175.510 0.076 0.000 1.170 13 N CA -0.241 52.921 53.050 0.187 0.000 0.833 13 N CB 0.129 38.737 38.487 0.201 0.000 1.069 13 N HN 0.322 nan 8.380 nan 0.000 0.479 14 T N -0.414 114.164 114.554 0.039 0.000 2.946 14 T HA -0.044 4.306 4.350 0.000 0.000 0.271 14 T C 1.709 176.425 174.700 0.028 0.000 1.104 14 T CA 1.432 63.543 62.100 0.018 0.000 1.114 14 T CB -0.585 68.283 68.868 0.001 0.000 0.867 14 T HN 0.733 nan 8.240 nan 0.000 0.513 15 G N 0.831 109.660 108.800 0.049 0.000 2.284 15 G HA2 -0.196 3.764 3.960 0.000 0.000 0.247 15 G HA3 -0.196 3.764 3.960 0.000 0.000 0.247 15 G C 0.329 175.244 174.900 0.026 0.000 1.012 15 G CA 0.053 45.175 45.100 0.038 0.000 0.618 15 G HN 0.965 nan 8.290 nan 0.000 0.521 16 A N 0.114 122.944 122.820 0.017 0.000 2.440 16 A HA 0.737 5.057 4.320 0.000 0.000 0.251 16 A C 1.348 178.940 177.584 0.013 0.000 1.089 16 A CA 0.690 52.729 52.037 0.003 0.000 0.779 16 A CB 0.487 19.478 19.000 -0.014 0.000 1.022 16 A HN 0.249 nan 8.150 nan 0.000 0.492 17 R N 0.849 121.353 120.500 0.006 0.000 2.140 17 R HA 0.214 4.554 4.340 0.000 0.000 0.200 17 R C -0.132 176.171 176.300 0.005 0.000 1.069 17 R CA 0.979 57.088 56.100 0.016 0.000 1.088 17 R CB -0.149 30.162 30.300 0.018 0.000 1.012 17 R HN 0.721 nan 8.270 nan 0.000 0.500 18 K N 0.913 121.302 120.400 -0.017 0.000 2.376 18 K HA 0.439 4.759 4.320 0.000 0.000 0.257 18 K C -0.811 175.675 176.600 -0.189 0.000 0.939 18 K CA -0.388 55.861 56.287 -0.062 0.000 0.809 18 K CB 1.873 34.387 32.500 0.024 0.000 1.121 18 K HN -0.008 nan 8.250 nan 0.000 0.425 19 I N -0.240 120.181 120.570 -0.249 0.000 2.603 19 I HA 0.531 4.701 4.170 0.000 0.000 0.300 19 I C -0.545 175.263 176.117 -0.516 0.000 1.017 19 I CA -0.952 60.160 61.300 -0.313 0.000 1.098 19 I CB 1.883 39.782 38.000 -0.168 0.000 1.279 19 I HN 0.463 nan 8.210 nan 0.000 0.437 20 M N 6.031 125.312 119.600 -0.533 0.000 2.238 20 M HA 0.347 4.827 4.480 0.000 0.000 0.350 20 M C -0.515 175.703 176.300 -0.135 0.000 1.138 20 M CA -0.539 54.517 55.300 -0.406 0.000 1.040 20 M CB 1.367 33.794 32.600 -0.287 0.000 1.639 20 M HN 1.057 nan 8.290 nan 0.000 0.451 21 C N 5.882 125.153 119.300 -0.048 0.000 2.633 21 C HA 0.105 4.565 4.460 0.000 0.000 0.415 21 C C 1.344 176.335 174.990 0.002 0.000 1.393 21 C CA -0.275 58.734 59.018 -0.014 0.000 1.700 21 C CB -0.694 27.058 27.740 0.019 0.000 2.541 21 C HN 0.965 nan 8.230 nan 0.000 0.603 22 I N 3.394 123.960 120.570 -0.006 0.000 3.265 22 I HA 0.396 4.566 4.170 0.000 0.000 0.282 22 I C 0.740 176.861 176.117 0.006 0.000 1.207 22 I CA 0.906 62.207 61.300 0.002 0.000 1.449 22 I CB -0.518 37.479 38.000 -0.006 0.000 1.121 22 I HN 0.770 nan 8.210 nan 0.000 0.442 23 R N -0.892 119.611 120.500 0.006 0.000 2.736 23 R HA 0.318 4.658 4.340 0.000 0.000 0.250 23 R C -1.907 174.398 176.300 0.008 0.000 1.098 23 R CA -0.534 55.569 56.100 0.006 0.000 0.978 23 R CB 0.786 31.087 30.300 0.002 0.000 1.263 23 R HN -0.237 nan 8.270 nan 0.000 0.460 24 V N 5.405 125.325 119.914 0.009 0.000 2.465 24 V HA 0.504 4.624 4.120 0.000 0.000 0.279 24 V C -0.418 175.682 176.094 0.010 0.000 1.045 24 V CA -0.502 61.807 62.300 0.014 0.000 0.938 24 V CB 1.007 32.843 31.823 0.022 0.000 0.986 24 V HN 0.701 nan 8.190 nan 0.000 0.467 25 L N 7.228 128.461 121.223 0.017 0.000 2.556 25 L HA 0.416 4.756 4.340 0.000 0.000 0.245 25 L C 0.520 177.404 176.870 0.023 0.000 1.174 25 L CA -0.031 54.820 54.840 0.018 0.000 1.117 25 L CB 0.252 42.325 42.059 0.024 0.000 1.409 25 L HN 0.836 nan 8.230 nan 0.000 0.411 26 K N 0.441 120.849 120.400 0.015 0.000 3.959 26 K HA 0.408 4.728 4.320 0.000 0.000 0.251 26 K C 0.979 177.584 176.600 0.007 0.000 1.293 26 K CA 0.123 56.420 56.287 0.017 0.000 1.563 26 K CB 0.289 32.800 32.500 0.019 0.000 2.393 26 K HN 0.416 nan 8.250 nan 0.000 0.488 27 G N -0.310 108.490 108.800 -0.001 0.000 2.510 27 G HA2 0.041 4.001 3.960 0.000 0.000 0.280 27 G HA3 0.041 4.001 3.960 0.000 0.000 0.280 27 G C 0.630 175.525 174.900 -0.009 0.000 1.386 27 G CA 0.258 45.355 45.100 -0.005 0.000 1.047 27 G HN 0.354 nan 8.290 nan 0.000 0.527 28 S N -0.357 115.337 115.700 -0.011 0.000 2.402 28 S HA -0.195 4.275 4.470 0.000 0.000 0.233 28 S C 1.295 175.884 174.600 -0.019 0.000 1.030 28 S CA 2.195 60.387 58.200 -0.012 0.000 1.003 28 S CB -0.324 62.868 63.200 -0.012 0.000 0.813 28 S HN 0.855 nan 8.310 nan 0.000 0.477 29 N N -0.352 118.333 118.700 -0.026 0.000 2.423 29 N HA 0.337 5.077 4.740 0.000 0.000 0.262 29 N C -0.402 175.070 175.510 -0.062 0.000 1.467 29 N CA 0.193 53.219 53.050 -0.040 0.000 0.847 29 N CB -0.328 38.135 38.487 -0.039 0.000 1.394 29 N HN 0.356 nan 8.380 nan 0.000 0.495 30 A N 1.031 123.819 122.820 -0.053 0.000 2.598 30 A HA 0.040 4.360 4.320 0.000 0.000 0.239 30 A C 1.321 178.820 177.584 -0.141 0.000 1.032 30 A CA 0.175 52.170 52.037 -0.070 0.000 0.760 30 A CB 0.457 19.438 19.000 -0.031 0.000 0.946 30 A HN 0.250 nan 8.150 nan 0.000 0.512 31 K N 1.306 121.554 120.400 -0.253 0.000 1.973 31 K HA -0.075 4.245 4.320 0.000 0.000 0.212 31 K C -0.133 176.068 176.600 -0.665 0.000 1.047 31 K CA 1.693 57.629 56.287 -0.585 0.000 0.937 31 K CB -0.353 31.597 32.500 -0.918 0.000 0.721 31 K HN 0.797 nan 8.250 nan 0.000 0.440 32 Y N -1.370 118.936 120.300 0.011 0.000 2.576 32 Y HA 0.566 5.116 4.550 0.000 0.000 0.346 32 Y C -0.351 175.555 175.900 0.009 0.000 1.018 32 Y CA -1.604 56.503 58.100 0.011 0.000 1.050 32 Y CB 1.372 39.839 38.460 0.012 0.000 1.280 32 Y HN -0.057 nan 8.280 nan 0.000 0.474 33 A N 1.094 124.023 122.820 0.182 0.000 2.276 33 A HA 0.651 4.971 4.320 0.000 0.000 0.316 33 A C -0.011 177.621 177.584 0.080 0.000 1.229 33 A CA -0.324 51.771 52.037 0.097 0.000 0.851 33 A CB 0.965 19.999 19.000 0.056 0.000 1.165 33 A HN 0.760 nan 8.150 nan 0.000 0.513 34 T N 0.918 115.507 114.554 0.057 0.000 2.864 34 T HA 0.439 4.789 4.350 0.000 0.000 0.276 34 T C 0.014 174.710 174.700 -0.007 0.000 1.006 34 T CA -0.367 61.750 62.100 0.028 0.000 0.970 34 T CB 0.765 69.657 68.868 0.040 0.000 1.420 34 T HN 0.575 nan 8.240 nan 0.000 0.601 35 V N 1.508 121.411 119.914 -0.018 0.000 2.617 35 V HA 0.384 4.504 4.120 0.000 0.000 0.304 35 V C 1.680 177.737 176.094 -0.061 0.000 1.040 35 V CA 1.933 64.197 62.300 -0.060 0.000 1.149 35 V CB 0.338 32.137 31.823 -0.041 0.000 0.914 35 V HN 1.245 nan 8.190 nan 0.000 0.487 36 G N 4.245 112.957 108.800 -0.148 0.000 2.212 36 G HA2 -0.215 3.745 3.960 0.000 0.000 0.266 36 G HA3 -0.215 3.745 3.960 0.000 0.000 0.266 36 G C 0.080 174.967 174.900 -0.022 0.000 0.978 36 G CA 0.285 45.292 45.100 -0.155 0.000 0.632 36 G HN 0.696 nan 8.290 nan 0.000 0.537 37 D N 0.291 120.680 120.400 -0.017 0.000 2.341 37 D HA 0.480 5.120 4.640 0.000 0.000 0.245 37 D C 0.860 177.172 176.300 0.019 0.000 1.106 37 D CA 0.013 54.032 54.000 0.030 0.000 0.905 37 D CB 1.701 42.519 40.800 0.031 0.000 1.202 37 D HN 0.227 nan 8.370 nan 0.000 0.426 38 V N 2.581 122.534 119.914 0.064 0.000 2.617 38 V HA 0.553 4.673 4.120 0.000 0.000 0.298 38 V C 0.498 176.611 176.094 0.032 0.000 1.048 38 V CA -0.754 61.584 62.300 0.062 0.000 0.964 38 V CB 1.447 33.334 31.823 0.107 0.000 1.004 38 V HN 0.471 nan 8.190 nan 0.000 0.466 39 I N 1.450 122.030 120.570 0.016 0.000 2.722 39 I HA 0.638 4.808 4.170 0.000 0.000 0.292 39 I C -0.917 175.201 176.117 0.001 0.000 1.267 39 I CA -0.805 60.500 61.300 0.008 0.000 1.036 39 I CB 2.252 40.253 38.000 0.001 0.000 1.281 39 I HN 0.350 nan 8.210 nan 0.000 0.423 40 V N 5.052 124.966 119.914 0.001 0.000 2.775 40 V HA 0.788 4.908 4.120 0.000 0.000 0.299 40 V C 0.700 176.785 176.094 -0.015 0.000 1.062 40 V CA 0.203 62.500 62.300 -0.005 0.000 1.063 40 V CB 0.909 32.730 31.823 -0.003 0.000 0.994 40 V HN 0.946 nan 8.190 nan 0.000 0.483 41 A N 2.764 125.569 122.820 -0.025 0.000 2.549 41 A HA 0.721 5.041 4.320 0.000 0.000 0.297 41 A C -0.412 177.143 177.584 -0.048 0.000 1.061 41 A CA -0.441 51.569 52.037 -0.044 0.000 0.690 41 A CB 1.917 20.880 19.000 -0.063 0.000 1.287 41 A HN 0.800 nan 8.150 nan 0.000 0.402 42 S N 0.501 116.165 115.700 -0.061 0.000 2.586 42 S HA 0.504 4.974 4.470 0.000 0.000 0.274 42 S C -0.267 174.276 174.600 -0.095 0.000 1.281 42 S CA -0.336 57.828 58.200 -0.060 0.000 1.035 42 S CB 0.710 63.883 63.200 -0.045 0.000 0.962 42 S HN 1.009 nan 8.310 nan 0.000 0.512 43 V N 6.546 126.418 119.914 -0.070 0.000 2.408 43 V HA 0.257 4.377 4.120 0.000 0.000 0.267 43 V C 0.898 176.945 176.094 -0.080 0.000 1.047 43 V CA -0.208 62.046 62.300 -0.077 0.000 0.937 43 V CB 1.100 32.896 31.823 -0.045 0.000 0.999 43 V HN 0.863 nan 8.190 nan 0.000 0.472 44 K N 3.462 123.785 120.400 -0.127 0.000 2.168 44 K HA 0.143 4.463 4.320 0.000 0.000 0.201 44 K C 0.690 177.279 176.600 -0.018 0.000 1.049 44 K CA 0.764 56.997 56.287 -0.090 0.000 0.974 44 K CB 0.386 32.756 32.500 -0.216 0.000 0.792 44 K HN 0.912 nan 8.250 nan 0.000 0.463 45 E N -1.475 118.713 120.200 -0.021 0.000 2.367 45 E HA 0.665 5.015 4.350 0.000 0.000 0.273 45 E C -0.547 176.052 176.600 -0.001 0.000 0.903 45 E CA -0.742 55.663 56.400 0.007 0.000 0.764 45 E CB 2.172 31.891 29.700 0.032 0.000 1.252 45 E HN -0.095 nan 8.360 nan 0.000 0.446 46 A N 2.113 124.936 122.820 0.005 0.000 2.611 46 A HA 0.824 5.144 4.320 0.000 0.000 0.208 46 A C -0.564 177.025 177.584 0.009 0.000 1.958 46 A CA -0.149 51.891 52.037 0.004 0.000 1.718 46 A CB 0.336 19.337 19.000 0.002 0.000 1.357 46 A HN 0.553 nan 8.150 nan 0.000 0.428 47 I N -1.419 119.156 120.570 0.008 0.000 2.119 47 I HA 0.191 4.361 4.170 0.000 0.000 0.317 47 I C -2.166 173.955 176.117 0.008 0.000 2.534 47 I CA -0.608 60.697 61.300 0.008 0.000 0.960 47 I CB 0.465 38.472 38.000 0.012 0.000 1.954 47 I HN 0.402 nan 8.210 nan 0.000 0.651 48 P HA -0.178 nan 4.420 nan 0.000 0.212 48 P C 0.197 177.501 177.300 0.007 0.000 0.886 48 P CA 1.478 64.582 63.100 0.006 0.000 1.017 48 P CB -0.115 31.588 31.700 0.005 0.000 0.686 49 R N 0.630 121.134 120.500 0.008 0.000 3.907 49 R HA 0.304 4.644 4.340 0.000 0.000 0.241 49 R C 0.975 177.281 176.300 0.010 0.000 1.784 49 R CA -0.160 55.944 56.100 0.008 0.000 1.509 49 R CB -1.653 28.652 30.300 0.008 0.000 1.275 49 R HN 0.245 nan 8.270 nan 0.000 0.642 50 G N 0.365 109.171 108.800 0.010 0.000 2.305 50 G HA2 0.171 4.131 3.960 0.000 0.000 0.243 50 G HA3 0.171 4.131 3.960 0.000 0.000 0.243 50 G C 1.096 176.002 174.900 0.009 0.000 1.288 50 G CA 0.147 45.254 45.100 0.011 0.000 0.901 50 G HN 0.351 nan 8.290 nan 0.000 0.516 51 A N 2.161 124.987 122.820 0.011 0.000 2.024 51 A HA 0.153 4.473 4.320 0.000 0.000 0.220 51 A C 1.093 178.679 177.584 0.004 0.000 1.164 51 A CA 1.228 53.270 52.037 0.007 0.000 0.643 51 A CB 0.034 19.039 19.000 0.008 0.000 0.806 51 A HN 0.684 nan 8.150 nan 0.000 0.451 52 V N -0.012 119.904 119.914 0.003 0.000 2.709 52 V HA 0.351 4.471 4.120 0.000 0.000 0.308 52 V C -0.463 175.630 176.094 -0.002 0.000 1.062 52 V CA -0.852 61.447 62.300 -0.001 0.000 0.901 52 V CB 2.034 33.854 31.823 -0.005 0.000 1.003 52 V HN 0.438 nan 8.190 nan 0.000 0.425 53 K N 2.243 122.640 120.400 -0.004 0.000 2.238 53 K HA 0.575 4.895 4.320 0.000 0.000 0.239 53 K C -0.486 176.110 176.600 -0.007 0.000 0.987 53 K CA -0.921 55.364 56.287 -0.003 0.000 0.857 53 K CB 1.817 34.316 32.500 -0.001 0.000 1.154 53 K HN 0.639 nan 8.250 nan 0.000 0.439 54 E N 0.304 120.500 120.200 -0.005 0.000 2.465 54 E HA 0.017 4.367 4.350 0.000 0.000 0.260 54 E C 0.648 177.243 176.600 -0.007 0.000 0.980 54 E CA 0.856 57.251 56.400 -0.008 0.000 0.927 54 E CB 0.362 30.061 29.700 -0.000 0.000 0.934 54 E HN 0.857 nan 8.360 nan 0.000 0.459 55 G N 3.711 112.504 108.800 -0.012 0.000 2.604 55 G HA2 -0.250 3.710 3.960 0.000 0.000 0.205 55 G HA3 -0.250 3.710 3.960 0.000 0.000 0.205 55 G C -0.313 174.579 174.900 -0.014 0.000 1.186 55 G CA -0.281 44.813 45.100 -0.010 0.000 0.753 55 G HN 0.617 nan 8.290 nan 0.000 0.526 56 D N 2.195 122.586 120.400 -0.014 0.000 2.950 56 D HA 0.271 4.911 4.640 0.000 0.000 0.265 56 D C 0.918 177.207 176.300 -0.019 0.000 1.405 56 D CA 0.469 54.461 54.000 -0.014 0.000 0.998 56 D CB 0.424 41.216 40.800 -0.013 0.000 1.154 56 D HN 0.414 nan 8.370 nan 0.000 0.586 57 V N 3.126 123.031 119.914 -0.015 0.000 2.509 57 V HA 0.124 4.244 4.120 0.000 0.000 0.297 57 V C 0.726 176.811 176.094 -0.015 0.000 1.014 57 V CA 0.116 62.407 62.300 -0.016 0.000 1.127 57 V CB 0.422 32.239 31.823 -0.010 0.000 0.925 57 V HN 0.390 nan 8.190 nan 0.000 0.480 58 V N 2.865 122.768 119.914 -0.019 0.000 3.087 58 V HA 0.650 4.770 4.120 0.000 0.000 0.306 58 V C -0.657 175.429 176.094 -0.013 0.000 1.187 58 V CA -1.435 60.856 62.300 -0.015 0.000 0.999 58 V CB 2.087 33.899 31.823 -0.019 0.000 1.049 58 V HN 0.673 nan 8.190 nan 0.000 0.431 59 K N 1.672 122.069 120.400 -0.004 0.000 2.144 59 K HA 0.888 5.208 4.320 0.000 0.000 0.270 59 K C -0.274 176.326 176.600 -0.000 0.000 1.005 59 K CA 0.075 56.364 56.287 0.003 0.000 0.932 59 K CB 1.791 34.302 32.500 0.018 0.000 1.021 59 K HN 1.276 nan 8.250 nan 0.000 0.462 60 A N 1.348 124.165 122.820 -0.006 0.000 2.604 60 A HA 0.416 4.736 4.320 0.000 0.000 0.295 60 A C -1.700 175.855 177.584 -0.048 0.000 1.067 60 A CA -0.705 51.316 52.037 -0.027 0.000 0.683 60 A CB 1.741 20.713 19.000 -0.047 0.000 1.281 60 A HN 0.447 nan 8.150 nan 0.000 0.407 61 V N 2.767 122.617 119.914 -0.107 0.000 2.370 61 V HA 0.484 4.604 4.120 0.000 0.000 0.279 61 V C -0.070 175.886 176.094 -0.229 0.000 1.029 61 V CA -0.405 61.769 62.300 -0.211 0.000 0.870 61 V CB 1.160 32.674 31.823 -0.514 0.000 0.984 61 V HN 0.884 nan 8.190 nan 0.000 0.451 62 V N 7.914 127.723 119.914 -0.174 0.000 2.506 62 V HA -0.037 4.083 4.120 0.000 0.000 0.296 62 V C 1.250 177.206 176.094 -0.229 0.000 1.004 62 V CA 1.387 63.589 62.300 -0.164 0.000 1.150 62 V CB 0.907 32.666 31.823 -0.107 0.000 0.911 62 V HN 0.979 nan 8.190 nan 0.000 0.476 63 V N 3.177 122.942 119.914 -0.248 0.000 3.455 63 V HA 0.408 4.528 4.120 0.000 0.000 0.250 63 V C 0.743 176.585 176.094 -0.421 0.000 1.230 63 V CA 0.159 62.282 62.300 -0.295 0.000 1.105 63 V CB 0.085 31.746 31.823 -0.270 0.000 0.850 63 V HN 0.766 nan 8.190 nan 0.000 0.461 64 R N 0.886 121.087 120.500 -0.498 0.000 2.771 64 R HA 0.728 5.068 4.340 0.000 0.000 0.274 64 R C -0.809 175.275 176.300 -0.360 0.000 0.987 64 R CA 0.247 55.827 56.100 -0.866 0.000 0.908 64 R CB 1.996 31.464 30.300 -1.386 0.000 1.213 64 R HN 0.438 nan 8.270 nan 0.000 0.468 65 T N -1.738 112.732 114.554 -0.141 0.000 2.903 65 T HA 0.254 4.604 4.350 0.000 0.000 0.299 65 T C 0.420 175.190 174.700 0.116 0.000 1.093 65 T CA -0.901 61.200 62.100 0.002 0.000 1.002 65 T CB 2.185 71.061 68.868 0.013 0.000 1.127 65 T HN 0.516 nan 8.240 nan 0.000 0.488 66 K N 1.220 121.663 120.400 0.072 0.000 2.155 66 K HA 0.170 4.490 4.320 0.000 0.000 0.203 66 K C 0.740 177.374 176.600 0.058 0.000 1.052 66 K CA 0.999 57.333 56.287 0.079 0.000 0.948 66 K CB -0.321 32.206 32.500 0.045 0.000 0.728 66 K HN 0.604 nan 8.250 nan 0.000 0.448 67 K N 2.310 122.729 120.400 0.032 0.000 2.270 67 K HA 0.004 4.324 4.320 0.000 0.000 0.276 67 K C -0.530 176.092 176.600 0.036 0.000 1.023 67 K CA -0.392 55.901 56.287 0.010 0.000 0.955 67 K CB 0.492 32.972 32.500 -0.034 0.000 0.975 67 K HN 0.163 nan 8.250 nan 0.000 0.471 68 E N 3.528 123.739 120.200 0.018 0.000 2.415 68 E HA 0.006 4.356 4.350 0.000 0.000 0.262 68 E C -0.561 176.056 176.600 0.029 0.000 1.038 68 E CA -0.059 56.355 56.400 0.022 0.000 0.921 68 E CB 0.394 30.093 29.700 -0.002 0.000 0.950 68 E HN 0.381 nan 8.360 nan 0.000 0.438 69 I N 2.096 122.693 120.570 0.044 0.000 2.321 69 I HA 0.163 4.333 4.170 0.000 0.000 0.291 69 I C 0.674 176.806 176.117 0.025 0.000 0.998 69 I CA -0.369 60.957 61.300 0.043 0.000 1.227 69 I CB 1.137 39.178 38.000 0.068 0.000 1.368 69 I HN 0.257 nan 8.210 nan 0.000 0.466 70 K N 6.679 127.091 120.400 0.020 0.000 2.322 70 K HA 0.459 4.779 4.320 0.000 0.000 0.283 70 K C -0.277 176.334 176.600 0.019 0.000 1.042 70 K CA -0.466 55.830 56.287 0.015 0.000 0.958 70 K CB 0.853 33.361 32.500 0.013 0.000 0.984 70 K HN 0.475 nan 8.250 nan 0.000 0.473 71 R N 2.997 123.506 120.500 0.015 0.000 2.637 71 R HA 0.180 4.520 4.340 0.000 0.000 0.291 71 R C -1.674 174.634 176.300 0.014 0.000 0.963 71 R CA -2.008 54.103 56.100 0.018 0.000 0.901 71 R CB 1.278 31.588 30.300 0.018 0.000 1.160 71 R HN 0.398 nan 8.270 nan 0.000 0.457 72 P HA -0.231 nan 4.420 nan 0.000 0.220 72 P C 0.298 177.604 177.300 0.010 0.000 1.144 72 P CA 1.435 64.543 63.100 0.013 0.000 0.800 72 P CB 0.115 31.824 31.700 0.015 0.000 0.772 73 D N -1.251 119.154 120.400 0.009 0.000 2.324 73 D HA 0.007 4.647 4.640 0.000 0.000 0.235 73 D C 1.349 177.652 176.300 0.004 0.000 1.095 73 D CA 0.632 54.636 54.000 0.007 0.000 0.871 73 D CB -0.666 40.138 40.800 0.007 0.000 0.906 73 D HN 0.229 nan 8.370 nan 0.000 0.522 74 G N 0.591 109.393 108.800 0.004 0.000 2.234 74 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 74 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 74 G C 0.406 175.305 174.900 -0.001 0.000 0.987 74 G CA 0.519 45.620 45.100 0.002 0.000 0.625 74 G HN 0.650 nan 8.290 nan 0.000 0.532 75 S N 0.227 115.927 115.700 -0.001 0.000 2.589 75 S HA 0.714 5.184 4.470 0.000 0.000 0.265 75 S C 0.449 175.045 174.600 -0.006 0.000 1.342 75 S CA 1.124 59.320 58.200 -0.006 0.000 1.005 75 S CB 1.060 64.257 63.200 -0.005 0.000 0.909 75 S HN 1.990 nan 8.310 nan 0.000 0.555 76 A N 2.715 125.526 122.820 -0.014 0.000 2.587 76 A HA 0.800 5.120 4.320 0.000 0.000 0.293 76 A C -1.139 176.423 177.584 -0.037 0.000 1.087 76 A CA -0.709 51.319 52.037 -0.015 0.000 0.692 76 A CB 1.256 20.248 19.000 -0.014 0.000 1.291 76 A HN 0.978 nan 8.150 nan 0.000 0.407 77 I N 1.135 121.681 120.570 -0.040 0.000 2.610 77 I HA 0.559 4.729 4.170 0.000 0.000 0.289 77 I C -0.843 175.216 176.117 -0.096 0.000 1.163 77 I CA -0.506 60.730 61.300 -0.107 0.000 1.044 77 I CB 1.505 39.433 38.000 -0.119 0.000 1.251 77 I HN 0.976 nan 8.210 nan 0.000 0.424 78 R N 5.452 125.857 120.500 -0.158 0.000 2.740 78 R HA 0.626 4.966 4.340 0.000 0.000 0.282 78 R C -1.539 174.641 176.300 -0.199 0.000 0.969 78 R CA -0.474 55.587 56.100 -0.064 0.000 0.918 78 R CB 1.799 32.086 30.300 -0.021 0.000 1.175 78 R HN 0.366 nan 8.270 nan 0.000 0.464 79 F N 0.532 120.477 119.950 -0.009 0.000 2.465 79 F HA 0.330 4.857 4.527 0.000 0.000 0.200 79 F C 0.857 176.655 175.800 -0.004 0.000 0.882 79 F CA 0.007 58.004 58.000 -0.005 0.000 1.036 79 F CB 0.435 39.432 39.000 -0.005 0.000 2.209 79 F HN 0.649 nan 8.300 nan 0.000 0.669 80 D N -2.559 117.991 120.400 0.249 0.000 2.186 80 D HA 0.103 4.743 4.640 0.000 0.000 0.316 80 D C -1.300 175.061 176.300 0.101 0.000 1.071 80 D CA 0.232 54.305 54.000 0.122 0.000 0.869 80 D CB 0.507 41.367 40.800 0.101 0.000 1.623 80 D HN 0.401 nan 8.370 nan 0.000 0.531 81 D N -0.276 120.194 120.400 0.116 0.000 2.523 81 D HA 0.332 4.972 4.640 0.000 0.000 0.236 81 D C -0.847 175.477 176.300 0.041 0.000 1.094 81 D CA -0.775 53.264 54.000 0.065 0.000 0.942 81 D CB 0.630 41.458 40.800 0.047 0.000 1.447 81 D HN -0.128 nan 8.370 nan 0.000 0.479 82 N N -0.405 118.305 118.700 0.016 0.000 2.408 82 N HA 0.672 5.412 4.740 0.000 0.000 0.280 82 N C -1.068 174.415 175.510 -0.045 0.000 1.002 82 N CA -0.787 52.246 53.050 -0.027 0.000 0.907 82 N CB 1.994 40.476 38.487 -0.007 0.000 1.161 82 N HN 0.698 nan 8.380 nan 0.000 0.488 83 A N 0.358 123.115 122.820 -0.104 0.000 2.587 83 A HA 0.955 5.275 4.320 0.000 0.000 0.293 83 A C -1.360 176.145 177.584 -0.131 0.000 1.087 83 A CA -0.585 51.394 52.037 -0.097 0.000 0.692 83 A CB 1.365 20.312 19.000 -0.088 0.000 1.291 83 A HN 0.952 nan 8.150 nan 0.000 0.407 84 A N -0.255 122.500 122.820 -0.108 0.000 2.486 84 A HA 0.825 5.145 4.320 0.000 0.000 0.289 84 A C -1.346 176.171 177.584 -0.112 0.000 1.176 84 A CA -0.559 51.403 52.037 -0.125 0.000 0.757 84 A CB 1.335 20.273 19.000 -0.103 0.000 1.337 84 A HN 1.461 nan 8.150 nan 0.000 0.423 85 V N 1.359 121.196 119.914 -0.128 0.000 2.448 85 V HA 0.335 4.455 4.120 0.000 0.000 0.295 85 V C -0.597 175.451 176.094 -0.076 0.000 1.025 85 V CA -0.306 61.929 62.300 -0.109 0.000 0.859 85 V CB 1.174 32.915 31.823 -0.136 0.000 0.988 85 V HN 0.672 nan 8.190 nan 0.000 0.431 86 I N 6.236 126.774 120.570 -0.052 0.000 2.692 86 I HA 0.191 4.361 4.170 0.000 0.000 0.284 86 I C 0.118 176.228 176.117 -0.012 0.000 1.159 86 I CA 0.706 61.987 61.300 -0.031 0.000 1.423 86 I CB 0.179 38.164 38.000 -0.026 0.000 1.380 86 I HN 0.281 nan 8.210 nan 0.000 0.580 87 I N 4.358 124.933 120.570 0.008 0.000 3.002 87 I HA 0.373 4.543 4.170 0.000 0.000 0.310 87 I C -0.053 176.082 176.117 0.029 0.000 1.087 87 I CA -0.779 60.544 61.300 0.040 0.000 1.017 87 I CB 1.684 39.737 38.000 0.089 0.000 1.226 87 I HN 0.573 nan 8.210 nan 0.000 0.443 88 N N 1.565 120.284 118.700 0.033 0.000 2.472 88 N HA 0.233 4.973 4.740 0.000 0.000 0.289 88 N C 0.445 175.965 175.510 0.017 0.000 1.156 88 N CA -0.271 52.789 53.050 0.018 0.000 0.940 88 N CB 1.456 39.949 38.487 0.009 0.000 1.200 88 N HN 0.412 nan 8.380 nan 0.000 0.511 89 N N 0.620 119.324 118.700 0.007 0.000 2.348 89 N HA -0.129 4.611 4.740 0.000 0.000 0.185 89 N C 0.867 176.372 175.510 -0.009 0.000 1.019 89 N CA 1.363 54.414 53.050 0.002 0.000 0.880 89 N CB 0.124 38.610 38.487 -0.001 0.000 0.965 89 N HN 0.564 nan 8.380 nan 0.000 0.437 90 Q N -0.225 119.568 119.800 -0.013 0.000 2.472 90 Q HA 0.132 4.472 4.340 0.000 0.000 0.208 90 Q C -0.069 175.905 176.000 -0.043 0.000 0.958 90 Q CA 0.263 56.049 55.803 -0.028 0.000 0.932 90 Q CB 0.592 29.315 28.738 -0.025 0.000 1.007 90 Q HN 0.174 nan 8.270 nan 0.000 0.508 91 L N -0.279 120.934 121.223 -0.016 0.000 4.696 91 L HA -0.163 4.177 4.340 0.000 0.000 0.398 91 L C -0.442 176.454 176.870 0.043 0.000 0.971 91 L CA 0.878 55.720 54.840 0.004 0.000 1.427 91 L CB -2.182 39.799 42.059 -0.130 0.000 1.965 91 L HN 0.370 nan 8.230 nan 0.000 0.593 92 E N 2.509 122.723 120.200 0.024 0.000 2.331 92 E HA 0.302 4.652 4.350 0.000 0.000 0.272 92 E C -1.902 174.724 176.600 0.043 0.000 1.036 92 E CA -1.695 54.724 56.400 0.032 0.000 0.864 92 E CB 0.724 30.428 29.700 0.007 0.000 1.035 92 E HN 0.088 nan 8.360 nan 0.000 0.408 93 P HA 0.035 nan 4.420 nan 0.000 0.271 93 P C 0.005 177.304 177.300 -0.002 0.000 1.220 93 P CA 0.132 63.241 63.100 0.016 0.000 0.768 93 P CB 0.674 32.369 31.700 -0.008 0.000 0.848 94 R N 2.044 122.541 120.500 -0.005 0.000 2.193 94 R HA -0.008 4.332 4.340 0.000 0.000 0.229 94 R C 1.540 177.831 176.300 -0.015 0.000 1.110 94 R CA 0.830 56.925 56.100 -0.007 0.000 0.988 94 R CB -0.356 29.941 30.300 -0.005 0.000 0.871 94 R HN 0.582 nan 8.270 nan 0.000 0.458 95 G N -0.517 108.265 108.800 -0.029 0.000 2.588 95 G HA2 0.076 4.036 3.960 0.000 0.000 0.278 95 G HA3 0.076 4.036 3.960 0.000 0.000 0.278 95 G C 0.716 175.587 174.900 -0.048 0.000 1.307 95 G CA 0.263 45.337 45.100 -0.044 0.000 1.016 95 G HN 0.235 nan 8.290 nan 0.000 0.503 96 T N -3.864 110.655 114.554 -0.059 0.000 2.975 96 T HA 0.357 4.707 4.350 0.000 0.000 0.261 96 T C 0.897 175.548 174.700 -0.081 0.000 0.984 96 T CA -0.116 61.956 62.100 -0.048 0.000 0.911 96 T CB 0.320 69.178 68.868 -0.017 0.000 1.127 96 T HN 0.451 nan 8.240 nan 0.000 0.514 97 R N -0.221 120.181 120.500 -0.163 0.000 3.003 97 R HA 0.820 5.160 4.340 0.000 0.000 0.251 97 R C -1.826 174.185 176.300 -0.481 0.000 1.265 97 R CA -0.852 55.080 56.100 -0.280 0.000 1.026 97 R CB 1.691 31.819 30.300 -0.286 0.000 1.307 97 R HN 0.132 nan 8.270 nan 0.000 0.475 98 V N 1.508 121.023 119.914 -0.665 0.000 2.775 98 V HA 0.455 4.575 4.120 0.000 0.000 0.295 98 V C -1.983 173.753 176.094 -0.597 0.000 1.226 98 V CA -0.731 61.178 62.300 -0.651 0.000 0.934 98 V CB 1.412 33.059 31.823 -0.295 0.000 1.056 98 V HN 0.559 nan 8.190 nan 0.000 0.436 99 F N 5.456 125.394 119.950 -0.019 0.000 2.420 99 F HA 0.973 5.500 4.527 0.000 0.000 0.342 99 F C 0.975 176.767 175.800 -0.013 0.000 1.113 99 F CA 0.057 58.051 58.000 -0.011 0.000 1.059 99 F CB 1.460 40.455 39.000 -0.007 0.000 1.128 99 F HN 1.165 nan 8.300 nan 0.000 0.475 100 G N 2.820 111.725 108.800 0.175 0.000 2.662 100 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 100 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 100 G C -3.218 171.729 174.900 0.080 0.000 1.271 100 G CA -1.474 43.697 45.100 0.118 0.000 0.816 100 G HN 0.512 nan 8.290 nan 0.000 0.608 101 P HA 0.563 nan 4.420 nan 0.000 0.274 101 P C 0.103 177.448 177.300 0.074 0.000 1.256 101 P CA 0.283 63.481 63.100 0.163 0.000 0.795 101 P CB 1.306 33.196 31.700 0.317 0.000 1.038 102 V N -4.469 115.496 119.914 0.086 0.000 3.087 102 V HA 0.776 4.896 4.120 0.000 0.000 0.306 102 V C -0.474 175.680 176.094 0.100 0.000 1.187 102 V CA -1.573 60.705 62.300 -0.037 0.000 0.999 102 V CB 1.201 32.967 31.823 -0.094 0.000 1.049 102 V HN 0.690 nan 8.190 nan 0.000 0.431 103 A N 3.298 126.156 122.820 0.065 0.000 2.488 103 A HA 0.410 4.730 4.320 0.000 0.000 0.249 103 A C 1.357 178.980 177.584 0.065 0.000 1.083 103 A CA 0.361 52.479 52.037 0.135 0.000 0.768 103 A CB 0.013 19.080 19.000 0.111 0.000 1.017 103 A HN 1.323 nan 8.150 nan 0.000 0.496 104 R N 1.479 122.024 120.500 0.075 0.000 2.249 104 R HA -0.171 4.169 4.340 0.000 0.000 0.230 104 R C 0.497 176.828 176.300 0.051 0.000 1.121 104 R CA 1.846 57.978 56.100 0.054 0.000 0.997 104 R CB -0.254 30.075 30.300 0.049 0.000 0.867 104 R HN 0.686 nan 8.270 nan 0.000 0.465 105 E N 1.346 121.576 120.200 0.051 0.000 2.219 105 E HA -0.150 4.200 4.350 0.000 0.000 0.198 105 E C 1.837 178.474 176.600 0.061 0.000 0.998 105 E CA 1.121 57.551 56.400 0.051 0.000 0.818 105 E CB -0.206 29.520 29.700 0.044 0.000 0.741 105 E HN 0.378 nan 8.360 nan 0.000 0.477 106 L N -0.070 121.175 121.223 0.037 0.000 2.046 106 L HA -0.218 4.122 4.340 0.000 0.000 0.208 106 L C 2.588 179.556 176.870 0.163 0.000 1.077 106 L CA 1.374 56.242 54.840 0.047 0.000 0.747 106 L CB -0.238 41.786 42.059 -0.058 0.000 0.896 106 L HN 0.136 nan 8.230 nan 0.000 0.432 107 R N 0.113 120.676 120.500 0.106 0.000 2.082 107 R HA -0.203 4.137 4.340 0.000 0.000 0.234 107 R C 2.198 178.559 176.300 0.101 0.000 1.136 107 R CA 1.924 58.084 56.100 0.100 0.000 0.935 107 R CB -0.150 30.187 30.300 0.062 0.000 0.842 107 R HN 0.380 nan 8.270 nan 0.000 0.430 108 E N 0.764 121.015 120.200 0.083 0.000 2.114 108 E HA -0.225 4.125 4.350 0.000 0.000 0.199 108 E C 1.370 178.021 176.600 0.085 0.000 1.008 108 E CA 1.129 57.571 56.400 0.069 0.000 0.810 108 E CB -0.185 29.551 29.700 0.059 0.000 0.739 108 E HN 0.316 nan 8.360 nan 0.000 0.456 109 K N 0.224 120.716 120.400 0.155 0.000 2.522 109 K HA 0.076 4.396 4.320 0.000 0.000 0.194 109 K C 0.579 177.255 176.600 0.126 0.000 1.026 109 K CA 0.570 56.982 56.287 0.208 0.000 1.119 109 K CB 0.096 32.811 32.500 0.357 0.000 0.856 109 K HN 0.285 nan 8.250 nan 0.000 0.513 110 G N 1.576 110.411 108.800 0.058 0.000 2.422 110 G HA2 -0.252 3.708 3.960 0.000 0.000 0.290 110 G HA3 -0.252 3.708 3.960 0.000 0.000 0.290 110 G C -0.133 174.554 174.900 -0.354 0.000 1.059 110 G CA -0.323 44.704 45.100 -0.121 0.000 1.242 110 G HN 0.351 nan 8.290 nan 0.000 0.520 111 F N 0.134 120.077 119.950 -0.012 0.000 2.810 111 F HA 0.386 4.913 4.527 -0.000 0.000 0.353 111 F C 1.973 177.762 175.800 -0.018 0.000 1.227 111 F CA -0.132 57.858 58.000 -0.017 0.000 1.210 111 F CB 0.167 39.154 39.000 -0.022 0.000 1.039 111 F HN 0.341 nan 8.300 nan 0.000 0.509 112 M N 0.071 119.727 119.600 0.093 0.000 2.168 112 M HA -0.404 4.076 4.480 0.000 0.000 0.248 112 M C 2.042 178.378 176.300 0.060 0.000 1.086 112 M CA 2.144 57.479 55.300 0.058 0.000 1.070 112 M CB -0.102 32.509 32.600 0.018 0.000 1.332 112 M HN 0.265 nan 8.290 nan 0.000 0.399 113 K N -0.185 120.253 120.400 0.064 0.000 2.025 113 K HA -0.148 4.172 4.320 0.000 0.000 0.207 113 K C 1.758 178.385 176.600 0.044 0.000 1.049 113 K CA 1.490 57.804 56.287 0.045 0.000 0.933 113 K CB -0.227 32.294 32.500 0.035 0.000 0.714 113 K HN 0.438 nan 8.250 nan 0.000 0.438 114 I N 0.825 121.444 120.570 0.082 0.000 2.315 114 I HA -0.172 3.998 4.170 0.000 0.000 0.248 114 I C 2.434 178.551 176.117 -0.000 0.000 1.117 114 I CA 0.973 62.286 61.300 0.022 0.000 1.404 114 I CB -1.622 36.374 38.000 -0.006 0.000 1.071 114 I HN -0.149 nan 8.210 nan 0.000 0.419 115 V N 2.220 122.154 119.914 0.034 0.000 2.214 115 V HA -0.333 3.787 4.120 0.000 0.000 0.247 115 V C 2.958 179.060 176.094 0.012 0.000 1.051 115 V CA 2.908 65.221 62.300 0.023 0.000 1.003 115 V CB -1.177 30.672 31.823 0.045 0.000 0.635 115 V HN 0.618 nan 8.190 nan 0.000 0.447 116 S N 0.148 115.858 115.700 0.017 0.000 2.368 116 S HA -0.270 4.200 4.470 0.000 0.000 0.226 116 S C 2.034 176.632 174.600 -0.002 0.000 1.044 116 S CA 1.997 60.202 58.200 0.009 0.000 1.062 116 S CB -0.964 62.242 63.200 0.010 0.000 0.931 116 S HN 0.425 nan 8.310 nan 0.000 0.440 117 L N 1.376 122.592 121.223 -0.012 0.000 2.349 117 L HA 0.021 4.361 4.340 0.000 0.000 0.220 117 L C 1.508 178.350 176.870 -0.046 0.000 1.130 117 L CA 0.835 55.654 54.840 -0.035 0.000 0.791 117 L CB -1.156 40.872 42.059 -0.053 0.000 0.918 117 L HN 0.526 nan 8.230 nan 0.000 0.444 118 A N -0.331 122.470 122.820 -0.032 0.000 2.302 118 A HA 0.373 4.693 4.320 0.000 0.000 0.285 118 A C -1.264 176.320 177.584 -0.000 0.000 1.105 118 A CA -1.165 50.855 52.037 -0.029 0.000 0.816 118 A CB 0.205 19.191 19.000 -0.023 0.000 1.067 118 A HN 0.004 nan 8.150 nan 0.000 0.489 119 P HA -0.030 nan 4.420 nan 0.000 0.216 119 P C 0.236 177.560 177.300 0.040 0.000 1.153 119 P CA 1.124 64.246 63.100 0.036 0.000 0.844 119 P CB 0.362 32.097 31.700 0.059 0.000 0.787 120 E N -0.816 119.413 120.200 0.049 0.000 2.292 120 E HA 0.409 4.759 4.350 0.000 0.000 0.272 120 E C -1.563 175.074 176.600 0.062 0.000 0.881 120 E CA -0.779 55.653 56.400 0.054 0.000 0.754 120 E CB 2.558 32.296 29.700 0.064 0.000 1.201 120 E HN -0.354 nan 8.360 nan 0.000 0.425 121 V N 6.033 125.979 119.914 0.052 0.000 2.277 121 V HA 0.280 4.400 4.120 0.000 0.000 0.269 121 V C 0.149 176.281 176.094 0.065 0.000 1.036 121 V CA -0.269 62.067 62.300 0.059 0.000 0.821 121 V CB 0.359 32.208 31.823 0.042 0.000 1.052 121 V HN 0.660 nan 8.190 nan 0.000 0.462 122 L N 0.000 121.282 121.223 0.098 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.880 54.840 0.068 0.000 0.813 122 L CB 0.000 42.091 42.059 0.053 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502