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 3ofq_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV 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 0.000 176.357 176.300 0.094 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.159 0.000 1.302 2 I N 2.613 123.250 120.570 0.112 0.000 3.190 2 I HA 0.516 4.686 4.170 0.000 0.000 0.163 2 I C 0.709 176.904 176.117 0.130 0.000 1.480 2 I CA 0.766 62.121 61.300 0.092 0.000 0.670 2 I CB -0.068 37.964 38.000 0.053 0.000 1.887 2 I HN 1.008 nan 8.210 nan 0.000 1.011 3 Q N -1.041 118.805 119.800 0.075 0.000 2.918 3 Q HA 0.003 4.343 4.340 0.000 0.000 0.264 3 Q C -1.359 174.652 176.000 0.017 0.000 0.915 3 Q CA -0.663 55.166 55.803 0.043 0.000 0.897 3 Q CB -0.487 28.289 28.738 0.064 0.000 1.854 3 Q HN 0.459 nan 8.270 nan 0.000 0.595 4 E N 2.066 122.262 120.200 -0.007 0.000 2.568 4 E HA -0.075 4.275 4.350 0.000 0.000 0.262 4 E C -0.154 176.446 176.600 0.001 0.000 0.961 4 E CA 1.344 57.738 56.400 -0.010 0.000 0.945 4 E CB 0.260 29.946 29.700 -0.024 0.000 0.924 4 E HN 0.507 nan 8.360 nan 0.000 0.467 5 Q N -0.056 119.745 119.800 0.001 0.000 0.989 5 Q HA -0.198 4.142 4.340 0.000 0.000 0.283 5 Q C -0.446 175.560 176.000 0.010 0.000 1.047 5 Q CA 1.083 56.889 55.803 0.005 0.000 0.676 5 Q CB -1.861 26.881 28.738 0.007 0.000 4.453 5 Q HN 0.884 nan 8.270 nan 0.000 0.407 6 T N -0.835 113.727 114.554 0.013 0.000 0.609 6 T HA -0.092 4.258 4.350 0.000 0.000 0.766 6 T C -0.337 174.368 174.700 0.008 0.000 0.991 6 T CA 0.607 62.716 62.100 0.016 0.000 4.041 6 T CB -0.514 68.368 68.868 0.024 0.000 2.283 6 T HN 0.500 nan 8.240 nan 0.000 0.395 7 M N 3.968 123.571 119.600 0.006 0.000 2.135 7 M HA 0.518 4.998 4.480 0.000 0.000 0.345 7 M C -0.608 175.690 176.300 -0.003 0.000 1.340 7 M CA -0.772 54.528 55.300 0.000 0.000 1.162 7 M CB -0.032 32.568 32.600 -0.001 0.000 1.570 7 M HN 0.550 nan 8.290 nan 0.000 0.454 8 L N 4.129 125.348 121.223 -0.006 0.000 2.360 8 L HA 0.493 4.833 4.340 0.000 0.000 0.271 8 L C 0.311 177.171 176.870 -0.017 0.000 1.057 8 L CA -0.002 54.830 54.840 -0.012 0.000 0.803 8 L CB 1.033 43.084 42.059 -0.014 0.000 1.207 8 L HN 0.634 nan 8.230 nan 0.000 0.445 9 N N -0.117 118.569 118.700 -0.023 0.000 2.477 9 N HA 0.548 5.288 4.740 0.000 0.000 0.284 9 N C -1.349 174.144 175.510 -0.029 0.000 1.182 9 N CA -0.888 52.145 53.050 -0.028 0.000 0.949 9 N CB 2.091 40.560 38.487 -0.029 0.000 1.204 9 N HN 0.172 nan 8.380 nan 0.000 0.526 10 V N 1.490 121.385 119.914 -0.031 0.000 2.328 10 V HA 0.294 4.414 4.120 0.000 0.000 0.278 10 V C 0.230 176.331 176.094 0.012 0.000 1.021 10 V CA -0.332 61.959 62.300 -0.015 0.000 0.838 10 V CB 0.811 32.624 31.823 -0.015 0.000 0.999 10 V HN 0.864 nan 8.190 nan 0.000 0.447 11 A N 4.620 127.462 122.820 0.037 0.000 2.840 11 A HA 0.468 4.788 4.320 0.000 0.000 0.269 11 A C 0.269 177.973 177.584 0.200 0.000 1.439 11 A CA -0.064 52.036 52.037 0.107 0.000 1.083 11 A CB -0.764 18.246 19.000 0.017 0.000 1.019 11 A HN 0.904 nan 8.150 nan 0.000 0.607 12 D N -1.675 118.883 120.400 0.263 0.000 2.692 12 D HA 0.152 4.792 4.640 0.000 0.000 0.303 12 D C -0.794 175.746 176.300 0.401 0.000 1.278 12 D CA -0.791 53.399 54.000 0.316 0.000 0.852 12 D CB -0.285 40.593 40.800 0.131 0.000 1.375 12 D HN 0.319 nan 8.370 nan 0.000 0.453 13 N N -0.327 118.612 118.700 0.399 0.000 2.524 13 N HA 0.397 5.137 4.740 0.000 0.000 0.283 13 N C -0.547 175.033 175.510 0.116 0.000 1.142 13 N CA -0.456 52.772 53.050 0.296 0.000 0.984 13 N CB 1.242 39.915 38.487 0.311 0.000 1.155 13 N HN 0.689 nan 8.380 nan 0.000 0.467 14 S N 0.925 116.659 115.700 0.055 0.000 3.088 14 S HA -0.025 4.445 4.470 0.000 0.000 0.857 14 S C 0.633 175.242 174.600 0.014 0.000 1.010 14 S CA 0.656 58.871 58.200 0.025 0.000 1.289 14 S CB -1.377 61.844 63.200 0.034 0.000 0.917 14 S HN 1.946 nan 8.310 nan 0.000 0.254 15 G N 2.459 111.257 108.800 -0.003 0.000 2.141 15 G HA2 0.413 4.373 3.960 0.000 0.000 0.164 15 G HA3 0.413 4.373 3.960 0.000 0.000 0.164 15 G C 0.604 175.491 174.900 -0.022 0.000 1.009 15 G CA 0.804 45.900 45.100 -0.007 0.000 0.677 15 G HN 2.601 nan 8.290 nan 0.000 0.508 16 A N -0.658 122.139 122.820 -0.037 0.000 6.013 16 A HA -0.062 4.258 4.320 0.000 0.000 0.734 16 A C 1.332 178.885 177.584 -0.052 0.000 1.798 16 A CA 2.279 54.285 52.037 -0.052 0.000 2.418 16 A CB -0.750 18.227 19.000 -0.039 0.000 1.509 16 A HN 1.628 nan 8.150 nan 0.000 0.816 17 R N 0.205 120.674 120.500 -0.052 0.000 2.743 17 R HA 0.282 4.622 4.340 0.000 0.000 0.167 17 R C 0.180 176.463 176.300 -0.029 0.000 0.873 17 R CA 0.204 56.277 56.100 -0.044 0.000 1.366 17 R CB -0.068 30.207 30.300 -0.042 0.000 0.940 17 R HN 0.814 nan 8.270 nan 0.000 0.545 18 R N -0.356 120.130 120.500 -0.024 0.000 2.079 18 R HA -0.179 4.161 4.340 0.000 0.000 0.288 18 R C -1.368 174.924 176.300 -0.014 0.000 1.129 18 R CA 0.403 56.493 56.100 -0.017 0.000 1.110 18 R CB -0.877 29.415 30.300 -0.015 0.000 3.018 18 R HN 0.224 nan 8.270 nan 0.000 0.504 19 V N 5.321 125.228 119.914 -0.011 0.000 2.612 19 V HA 0.271 4.391 4.120 0.000 0.000 0.301 19 V C 0.082 176.173 176.094 -0.006 0.000 1.059 19 V CA -0.690 61.605 62.300 -0.008 0.000 0.886 19 V CB 1.876 33.695 31.823 -0.008 0.000 1.007 19 V HN 0.621 nan 8.190 nan 0.000 0.426 20 M N 4.882 124.479 119.600 -0.004 0.000 2.277 20 M HA 0.550 5.030 4.480 0.000 0.000 0.350 20 M C -0.025 176.274 176.300 -0.001 0.000 1.180 20 M CA 0.093 55.392 55.300 -0.002 0.000 1.103 20 M CB 1.172 33.770 32.600 -0.002 0.000 1.577 20 M HN 0.778 nan 8.290 nan 0.000 0.459 21 C N 5.625 124.926 119.300 0.001 0.000 2.605 21 C HA 0.450 4.910 4.460 0.000 0.000 0.404 21 C C 1.191 176.180 174.990 -0.002 0.000 1.284 21 C CA -0.300 58.719 59.018 0.001 0.000 2.199 21 C CB -0.811 26.933 27.740 0.006 0.000 2.647 21 C HN 1.002 nan 8.230 nan 0.000 0.604 22 I N 0.306 120.873 120.570 -0.005 0.000 4.779 22 I HA 0.504 4.674 4.170 0.000 0.000 0.339 22 I C -0.393 175.715 176.117 -0.015 0.000 1.293 22 I CA -0.028 61.266 61.300 -0.010 0.000 1.324 22 I CB -0.153 37.842 38.000 -0.008 0.000 1.424 22 I HN 0.370 nan 8.210 nan 0.000 0.489 23 K N 1.778 122.171 120.400 -0.012 0.000 2.610 23 K HA 0.394 4.714 4.320 0.000 0.000 0.274 23 K C -1.330 175.264 176.600 -0.010 0.000 1.049 23 K CA -0.239 56.037 56.287 -0.017 0.000 0.945 23 K CB 1.841 34.331 32.500 -0.017 0.000 1.313 23 K HN -0.013 nan 8.250 nan 0.000 0.463 24 V N 6.525 126.430 119.914 -0.015 0.000 2.390 24 V HA 0.175 4.295 4.120 0.000 0.000 0.260 24 V C 0.779 176.871 176.094 -0.005 0.000 1.043 24 V CA -0.390 61.907 62.300 -0.005 0.000 1.047 24 V CB -1.237 30.577 31.823 -0.014 0.000 1.066 24 V HN 0.576 nan 8.190 nan 0.000 0.481 25 L N 2.736 123.963 121.223 0.007 0.000 2.567 25 L HA 0.966 5.306 4.340 0.000 0.000 0.238 25 L C 1.317 178.198 176.870 0.018 0.000 1.168 25 L CA -0.196 54.649 54.840 0.009 0.000 0.817 25 L CB -0.060 42.007 42.059 0.012 0.000 1.409 25 L HN 0.664 nan 8.230 nan 0.000 0.502 26 G N -1.323 107.489 108.800 0.019 0.000 2.179 26 G HA2 -0.103 3.857 3.960 0.000 0.000 0.260 26 G HA3 -0.103 3.857 3.960 0.000 0.000 0.260 26 G C 0.278 175.193 174.900 0.025 0.000 0.977 26 G CA -0.112 45.003 45.100 0.025 0.000 0.641 26 G HN 1.346 nan 8.290 nan 0.000 0.533 27 G N -0.465 108.348 108.800 0.021 0.000 2.753 27 G HA2 0.563 4.523 3.960 0.000 0.000 0.282 27 G HA3 0.563 4.523 3.960 0.000 0.000 0.282 27 G C -0.071 174.849 174.900 0.033 0.000 1.512 27 G CA 0.541 45.657 45.100 0.028 0.000 1.076 27 G HN 0.807 nan 8.290 nan 0.000 0.545 28 S N 2.865 118.591 115.700 0.044 0.000 3.944 28 S HA 0.183 4.653 4.470 0.000 0.000 0.215 28 S C 0.696 175.384 174.600 0.146 0.000 1.220 28 S CA 0.014 58.251 58.200 0.061 0.000 0.950 28 S CB -0.498 62.734 63.200 0.054 0.000 1.615 28 S HN 0.828 nan 8.310 nan 0.000 0.466 29 H N -0.134 118.922 119.070 -0.022 0.000 3.093 29 H HA -0.102 4.454 4.556 0.000 0.000 0.224 29 H C 0.357 175.656 175.328 -0.049 0.000 1.208 29 H CA 0.171 56.199 56.048 -0.033 0.000 1.097 29 H CB -1.093 28.654 29.762 -0.026 0.000 1.205 29 H HN 0.510 nan 8.280 nan 0.000 0.309 30 R N -0.132 120.406 120.500 0.063 0.000 2.896 30 R HA 0.251 4.591 4.340 0.000 0.000 0.283 30 R C 1.635 177.893 176.300 -0.071 0.000 1.201 30 R CA 0.353 56.460 56.100 0.012 0.000 1.178 30 R CB 0.657 30.958 30.300 0.001 0.000 1.152 30 R HN 0.202 nan 8.270 nan 0.000 0.590 31 R N -0.720 119.676 120.500 -0.175 0.000 2.789 31 R HA 0.161 4.501 4.340 0.000 0.000 0.166 31 R C -0.072 175.891 176.300 -0.561 0.000 0.957 31 R CA 0.655 56.450 56.100 -0.508 0.000 1.084 31 R CB 0.030 29.810 30.300 -0.867 0.000 1.312 31 R HN 0.398 nan 8.270 nan 0.000 0.546 32 Y N 0.145 120.461 120.300 0.026 0.000 2.587 32 Y HA 0.716 5.266 4.550 0.000 0.000 0.337 32 Y C 0.124 176.034 175.900 0.016 0.000 1.065 32 Y CA -1.293 56.818 58.100 0.019 0.000 1.126 32 Y CB 1.331 39.802 38.460 0.018 0.000 1.279 32 Y HN 0.114 nan 8.280 nan 0.000 0.489 33 A N 0.267 123.196 122.820 0.182 0.000 2.330 33 A HA 0.883 5.203 4.320 0.000 0.000 0.329 33 A C -0.225 177.409 177.584 0.084 0.000 1.135 33 A CA -0.356 51.741 52.037 0.099 0.000 0.817 33 A CB 0.881 19.916 19.000 0.059 0.000 1.269 33 A HN 1.070 nan 8.150 nan 0.000 0.469 34 G N 0.324 109.154 108.800 0.050 0.000 2.354 34 G HA2 0.607 4.567 3.960 0.000 0.000 0.285 34 G HA3 0.607 4.567 3.960 0.000 0.000 0.285 34 G C 0.142 175.046 174.900 0.008 0.000 1.390 34 G CA 0.739 45.859 45.100 0.034 0.000 1.231 34 G HN 2.158 nan 8.290 nan 0.000 0.603 35 V N 0.951 120.855 119.914 -0.018 0.000 0.677 35 V HA -0.401 3.719 4.120 0.000 0.000 0.092 35 V C 2.671 178.702 176.094 -0.105 0.000 0.988 35 V CA 2.448 64.710 62.300 -0.063 0.000 3.141 35 V CB -1.549 30.257 31.823 -0.028 0.000 0.307 35 V HN 1.913 nan 8.190 nan 0.000 0.273 36 G N 2.060 110.809 108.800 -0.084 0.000 2.516 36 G HA2 -0.101 3.859 3.960 0.000 0.000 0.221 36 G HA3 -0.101 3.859 3.960 0.000 0.000 0.221 36 G C 0.349 175.216 174.900 -0.054 0.000 1.107 36 G CA 1.035 46.070 45.100 -0.109 0.000 0.747 36 G HN 0.921 nan 8.290 nan 0.000 0.567 37 D N -0.037 120.353 120.400 -0.016 0.000 2.372 37 D HA 0.278 4.918 4.640 0.000 0.000 0.243 37 D C 0.375 176.684 176.300 0.014 0.000 1.121 37 D CA 0.245 54.259 54.000 0.023 0.000 0.898 37 D CB 1.486 42.306 40.800 0.034 0.000 1.202 37 D HN 0.064 nan 8.370 nan 0.000 0.428 38 I N 2.728 123.329 120.570 0.052 0.000 2.441 38 I HA 0.316 4.486 4.170 0.000 0.000 0.295 38 I C 0.107 176.246 176.117 0.038 0.000 0.994 38 I CA -0.870 60.463 61.300 0.055 0.000 1.144 38 I CB 1.530 39.593 38.000 0.105 0.000 1.314 38 I HN 0.096 nan 8.210 nan 0.000 0.445 39 I N 2.231 122.816 120.570 0.026 0.000 2.689 39 I HA 0.535 4.705 4.170 0.000 0.000 0.299 39 I C -0.504 175.623 176.117 0.016 0.000 1.059 39 I CA -1.225 60.086 61.300 0.018 0.000 1.055 39 I CB 1.456 39.463 38.000 0.011 0.000 1.243 39 I HN 0.439 nan 8.210 nan 0.000 0.425 40 K N 2.951 123.358 120.400 0.011 0.000 2.355 40 K HA 0.569 4.889 4.320 0.000 0.000 0.270 40 K C -1.067 175.536 176.600 0.005 0.000 1.003 40 K CA 0.155 56.447 56.287 0.008 0.000 0.957 40 K CB 0.568 33.070 32.500 0.003 0.000 0.939 40 K HN 0.635 nan 8.250 nan 0.000 0.482 41 I N 0.862 121.435 120.570 0.005 0.000 3.095 41 I HA 0.344 4.514 4.170 0.000 0.000 0.310 41 I C -1.088 175.030 176.117 0.001 0.000 1.196 41 I CA -0.168 61.133 61.300 0.002 0.000 0.985 41 I CB 2.770 40.772 38.000 0.003 0.000 1.250 41 I HN 0.588 nan 8.210 nan 0.000 0.446 42 T N 5.592 120.145 114.554 -0.001 0.000 2.963 42 T HA 0.495 4.845 4.350 0.000 0.000 0.328 42 T C -0.325 174.373 174.700 -0.003 0.000 1.048 42 T CA -0.336 61.763 62.100 -0.002 0.000 1.033 42 T CB 0.230 69.096 68.868 -0.003 0.000 1.010 42 T HN 0.193 nan 8.240 nan 0.000 0.469 43 I N 3.395 123.964 120.570 -0.002 0.000 2.741 43 I HA 0.086 4.256 4.170 0.000 0.000 0.288 43 I C 1.058 177.172 176.117 -0.005 0.000 1.192 43 I CA 0.697 61.995 61.300 -0.004 0.000 1.426 43 I CB 0.040 38.038 38.000 -0.003 0.000 1.367 43 I HN 0.665 nan 8.210 nan 0.000 0.563 44 K N 4.017 124.412 120.400 -0.007 0.000 2.564 44 K HA 0.137 4.457 4.320 0.000 0.000 0.201 44 K C 0.542 177.135 176.600 -0.010 0.000 1.086 44 K CA -0.040 56.242 56.287 -0.008 0.000 1.062 44 K CB 1.110 33.605 32.500 -0.007 0.000 0.849 44 K HN 0.521 nan 8.250 nan 0.000 0.529 45 E N 0.688 120.881 120.200 -0.012 0.000 3.635 45 E HA 0.363 4.713 4.350 0.000 0.000 0.183 45 E C -1.060 175.530 176.600 -0.016 0.000 1.263 45 E CA 0.852 57.242 56.400 -0.016 0.000 1.427 45 E CB 0.666 30.353 29.700 -0.022 0.000 1.724 45 E HN 0.133 nan 8.360 nan 0.000 0.520 46 A N 0.627 123.437 122.820 -0.017 0.000 2.277 46 A HA -0.208 4.112 4.320 0.000 0.000 0.627 46 A C -0.227 177.346 177.584 -0.018 0.000 0.242 46 A CA 0.778 52.806 52.037 -0.015 0.000 0.209 46 A CB -1.651 17.343 19.000 -0.009 0.000 3.637 46 A HN 0.354 nan 8.150 nan 0.000 0.501 47 I N 5.679 126.237 120.570 -0.020 0.000 2.371 47 I HA 0.206 4.376 4.170 0.000 0.000 0.290 47 I C -0.299 175.810 176.117 -0.013 0.000 1.028 47 I CA -1.819 59.468 61.300 -0.021 0.000 1.345 47 I CB 1.289 39.272 38.000 -0.029 0.000 1.407 47 I HN 0.697 nan 8.210 nan 0.000 0.501 48 P HA -0.307 nan 4.420 nan 0.000 0.218 48 P C 1.012 178.309 177.300 -0.004 0.000 1.132 48 P CA 1.912 65.008 63.100 -0.007 0.000 0.968 48 P CB -0.155 31.540 31.700 -0.008 0.000 0.783 49 R N -0.012 120.486 120.500 -0.004 0.000 2.343 49 R HA 0.101 4.441 4.340 0.000 0.000 0.182 49 R C 1.555 177.856 176.300 0.002 0.000 0.893 49 R CA 0.915 57.015 56.100 0.000 0.000 1.022 49 R CB -2.029 28.272 30.300 0.002 0.000 0.658 49 R HN 0.343 nan 8.270 nan 0.000 0.521 50 G N -0.059 108.744 108.800 0.004 0.000 2.960 50 G HA2 -0.342 3.619 3.960 0.000 0.000 0.267 50 G HA3 -0.342 3.619 3.960 0.000 0.000 0.267 50 G C 0.017 174.922 174.900 0.009 0.000 1.492 50 G CA 0.580 45.684 45.100 0.007 0.000 0.953 50 G HN 0.618 nan 8.290 nan 0.000 0.555 51 K N -1.034 119.374 120.400 0.012 0.000 2.172 51 K HA 0.388 4.708 4.320 0.000 0.000 0.203 51 K C 1.634 178.240 176.600 0.009 0.000 1.040 51 K CA 0.994 57.289 56.287 0.012 0.000 0.974 51 K CB 0.064 32.575 32.500 0.018 0.000 0.857 51 K HN 1.107 nan 8.250 nan 0.000 0.464 52 V N 0.710 120.629 119.914 0.009 0.000 2.837 52 V HA 0.436 4.556 4.120 0.000 0.000 0.310 52 V C -1.111 174.985 176.094 0.002 0.000 1.059 52 V CA -0.809 61.495 62.300 0.006 0.000 1.004 52 V CB 1.483 33.310 31.823 0.008 0.000 1.045 52 V HN 0.250 nan 8.190 nan 0.000 0.465 53 K N 2.251 122.652 120.400 0.001 0.000 2.400 53 K HA 0.558 4.878 4.320 0.000 0.000 0.246 53 K C -1.046 175.553 176.600 -0.002 0.000 0.995 53 K CA -1.143 55.143 56.287 -0.001 0.000 0.840 53 K CB 1.502 34.002 32.500 -0.001 0.000 1.293 53 K HN 0.746 nan 8.250 nan 0.000 0.445 54 K N 0.682 121.079 120.400 -0.004 0.000 2.402 54 K HA 0.170 4.490 4.320 0.000 0.000 0.285 54 K C 0.377 176.975 176.600 -0.004 0.000 1.054 54 K CA 0.786 57.070 56.287 -0.005 0.000 1.001 54 K CB 0.315 32.812 32.500 -0.006 0.000 0.946 54 K HN 0.978 nan 8.250 nan 0.000 0.473 55 G N 2.697 111.495 108.800 -0.003 0.000 2.380 55 G HA2 -0.188 3.772 3.960 0.000 0.000 0.197 55 G HA3 -0.188 3.772 3.960 0.000 0.000 0.197 55 G C -0.667 174.232 174.900 -0.002 0.000 1.001 55 G CA -0.287 44.811 45.100 -0.003 0.000 0.668 55 G HN 0.646 nan 8.290 nan 0.000 0.483 56 D N 0.525 120.925 120.400 -0.001 0.000 2.458 56 D HA 0.331 4.971 4.640 0.000 0.000 0.243 56 D C 0.356 176.656 176.300 0.001 0.000 1.146 56 D CA 0.307 54.307 54.000 0.001 0.000 0.877 56 D CB 2.117 42.918 40.800 0.002 0.000 1.176 56 D HN 0.302 nan 8.370 nan 0.000 0.461 57 V N 5.278 125.193 119.914 0.001 0.000 2.260 57 V HA 0.243 4.363 4.120 0.000 0.000 0.262 57 V C -0.533 175.563 176.094 0.004 0.000 1.163 57 V CA -0.330 61.971 62.300 0.001 0.000 1.194 57 V CB -0.644 31.179 31.823 -0.000 0.000 1.339 57 V HN 0.348 nan 8.190 nan 0.000 0.492 58 L N 4.470 125.697 121.223 0.006 0.000 2.334 58 L HA 0.606 4.946 4.340 0.000 0.000 0.270 58 L C 0.370 177.248 176.870 0.012 0.000 1.018 58 L CA -0.846 54.000 54.840 0.010 0.000 0.811 58 L CB 1.995 44.061 42.059 0.011 0.000 1.271 58 L HN 0.456 nan 8.230 nan 0.000 0.443 59 K N 1.384 121.794 120.400 0.017 0.000 2.102 59 K HA 0.832 5.152 4.320 0.000 0.000 0.244 59 K C -0.716 175.901 176.600 0.028 0.000 1.021 59 K CA -0.573 55.727 56.287 0.022 0.000 0.913 59 K CB 1.485 34.001 32.500 0.027 0.000 1.062 59 K HN 0.618 nan 8.250 nan 0.000 0.485 60 A N 0.288 123.126 122.820 0.029 0.000 2.568 60 A HA 0.526 4.846 4.320 0.000 0.000 0.291 60 A C -1.311 176.288 177.584 0.025 0.000 1.159 60 A CA -0.507 51.548 52.037 0.030 0.000 0.679 60 A CB 1.397 20.405 19.000 0.014 0.000 1.285 60 A HN 0.860 nan 8.150 nan 0.000 0.428 61 V N -0.726 119.188 119.914 -0.000 0.000 2.409 61 V HA 0.707 4.827 4.120 0.000 0.000 0.291 61 V C 0.070 176.102 176.094 -0.104 0.000 1.020 61 V CA -0.800 61.464 62.300 -0.060 0.000 0.848 61 V CB 0.551 32.282 31.823 -0.153 0.000 0.990 61 V HN 0.913 nan 8.190 nan 0.000 0.430 62 V N 4.397 124.256 119.914 -0.092 0.000 3.209 62 V HA 0.132 4.252 4.120 0.000 0.000 0.305 62 V C 1.147 177.142 176.094 -0.166 0.000 1.127 62 V CA 1.082 63.320 62.300 -0.102 0.000 1.235 62 V CB 1.231 33.013 31.823 -0.067 0.000 0.987 62 V HN 0.891 nan 8.190 nan 0.000 0.499 63 V N 2.378 122.183 119.914 -0.182 0.000 3.071 63 V HA 0.261 4.381 4.120 0.000 0.000 0.244 63 V C 0.256 176.134 176.094 -0.360 0.000 1.644 63 V CA 0.164 62.320 62.300 -0.239 0.000 1.090 63 V CB 0.772 32.469 31.823 -0.211 0.000 0.981 63 V HN 0.859 nan 8.190 nan 0.000 0.422 64 R N 0.805 121.078 120.500 -0.379 0.000 2.518 64 R HA 0.580 4.920 4.340 0.000 0.000 0.296 64 R C -0.717 175.444 176.300 -0.231 0.000 1.080 64 R CA 0.042 55.760 56.100 -0.637 0.000 0.922 64 R CB 1.992 31.821 30.300 -0.784 0.000 1.184 64 R HN 0.378 nan 8.270 nan 0.000 0.445 65 T N -0.949 113.593 114.554 -0.020 0.000 2.952 65 T HA 0.298 4.648 4.350 0.000 0.000 0.286 65 T C 0.711 175.516 174.700 0.176 0.000 1.024 65 T CA -1.040 61.107 62.100 0.078 0.000 1.029 65 T CB 2.316 71.226 68.868 0.071 0.000 1.094 65 T HN 0.418 nan 8.240 nan 0.000 0.515 66 K N -0.020 120.440 120.400 0.099 0.000 2.444 66 K HA 0.133 4.453 4.320 0.000 0.000 0.193 66 K C 1.698 178.332 176.600 0.056 0.000 1.024 66 K CA 0.326 56.666 56.287 0.089 0.000 1.077 66 K CB 0.094 32.625 32.500 0.052 0.000 0.833 66 K HN 0.649 nan 8.250 nan 0.000 0.517 67 K N -0.368 120.061 120.400 0.049 0.000 2.367 67 K HA 0.072 4.392 4.320 0.000 0.000 0.195 67 K C 0.681 177.301 176.600 0.034 0.000 1.060 67 K CA 0.712 57.009 56.287 0.017 0.000 1.022 67 K CB 0.382 32.871 32.500 -0.017 0.000 0.894 67 K HN 0.187 nan 8.250 nan 0.000 0.540 68 G N 0.696 109.554 108.800 0.098 0.000 2.598 68 G HA2 -0.280 3.680 3.960 0.000 0.000 0.269 68 G HA3 -0.280 3.680 3.960 0.000 0.000 0.269 68 G C -0.522 174.425 174.900 0.079 0.000 1.289 68 G CA -0.063 45.124 45.100 0.145 0.000 0.926 68 G HN 0.183 nan 8.290 nan 0.000 0.567 69 V N 0.938 120.893 119.914 0.068 0.000 2.960 69 V HA 0.894 5.014 4.120 0.000 0.000 0.315 69 V C 0.438 176.534 176.094 0.003 0.000 1.087 69 V CA -0.272 62.051 62.300 0.040 0.000 0.982 69 V CB 1.820 33.679 31.823 0.061 0.000 1.039 69 V HN 1.172 nan 8.190 nan 0.000 0.437 70 R N 1.727 122.228 120.500 0.002 0.000 2.837 70 R HA 0.944 5.284 4.340 0.000 0.000 0.271 70 R C -0.736 175.564 176.300 0.001 0.000 0.993 70 R CA -0.977 55.118 56.100 -0.008 0.000 0.931 70 R CB 2.486 32.778 30.300 -0.012 0.000 1.206 70 R HN 0.584 nan 8.270 nan 0.000 0.474 71 R N 0.131 120.630 120.500 -0.002 0.000 3.326 71 R HA 0.415 4.755 4.340 0.000 0.000 0.149 71 R C -1.881 174.420 176.300 0.001 0.000 0.820 71 R CA -1.020 55.082 56.100 0.003 0.000 0.573 71 R CB -0.655 29.649 30.300 0.007 0.000 1.019 71 R HN 0.454 nan 8.270 nan 0.000 0.362 72 P HA -0.186 nan 4.420 nan 0.000 0.207 72 P C 0.001 177.300 177.300 -0.002 0.000 1.115 72 P CA 2.054 65.155 63.100 0.001 0.000 0.956 72 P CB -0.151 31.550 31.700 0.002 0.000 0.774 73 D N -2.169 118.228 120.400 -0.004 0.000 2.363 73 D HA 0.021 4.661 4.640 0.000 0.000 0.226 73 D C 1.416 177.711 176.300 -0.008 0.000 1.020 73 D CA 1.121 55.117 54.000 -0.006 0.000 0.892 73 D CB -0.708 40.088 40.800 -0.007 0.000 0.900 73 D HN 0.443 nan 8.370 nan 0.000 0.531 74 G N 0.921 109.716 108.800 -0.009 0.000 2.176 74 G HA2 -0.323 3.637 3.960 0.000 0.000 0.253 74 G HA3 -0.323 3.637 3.960 0.000 0.000 0.253 74 G C 0.444 175.334 174.900 -0.017 0.000 0.979 74 G CA 0.408 45.501 45.100 -0.012 0.000 0.641 74 G HN 0.731 nan 8.290 nan 0.000 0.530 75 S N -0.555 115.134 115.700 -0.019 0.000 2.558 75 S HA 0.556 5.026 4.470 0.000 0.000 0.288 75 S C 0.282 174.862 174.600 -0.033 0.000 1.318 75 S CA 0.169 58.353 58.200 -0.026 0.000 1.056 75 S CB 2.363 65.548 63.200 -0.025 0.000 0.853 75 S HN 1.140 nan 8.310 nan 0.000 0.505 76 V N 2.997 122.883 119.914 -0.047 0.000 2.960 76 V HA 0.579 4.699 4.120 0.000 0.000 0.315 76 V C -0.206 175.827 176.094 -0.101 0.000 1.087 76 V CA -1.010 61.253 62.300 -0.061 0.000 0.982 76 V CB 1.760 33.549 31.823 -0.057 0.000 1.039 76 V HN 0.929 nan 8.190 nan 0.000 0.437 77 I N 3.597 124.084 120.570 -0.139 0.000 2.447 77 I HA 0.655 4.825 4.170 0.000 0.000 0.287 77 I C -0.353 175.542 176.117 -0.369 0.000 1.023 77 I CA -0.653 60.483 61.300 -0.274 0.000 1.083 77 I CB 1.618 39.434 38.000 -0.306 0.000 1.245 77 I HN 0.697 nan 8.210 nan 0.000 0.434 78 R N 5.412 125.668 120.500 -0.406 0.000 2.502 78 R HA 0.637 4.977 4.340 0.000 0.000 0.300 78 R C -1.771 174.315 176.300 -0.356 0.000 0.984 78 R CA -0.526 55.392 56.100 -0.303 0.000 0.882 78 R CB 1.261 31.496 30.300 -0.109 0.000 1.180 78 R HN 0.309 nan 8.270 nan 0.000 0.444 79 F N 1.388 121.332 119.950 -0.010 0.000 2.370 79 F HA 0.290 4.817 4.527 0.000 0.000 0.319 79 F C 1.123 176.919 175.800 -0.006 0.000 1.129 79 F CA -0.753 57.243 58.000 -0.006 0.000 1.109 79 F CB 0.628 39.625 39.000 -0.005 0.000 1.262 79 F HN 0.514 nan 8.300 nan 0.000 0.534 80 D N 0.182 120.693 120.400 0.184 0.000 2.183 80 D HA 0.108 4.748 4.640 0.000 0.000 0.205 80 D C 1.336 177.688 176.300 0.087 0.000 0.962 80 D CA 0.840 54.898 54.000 0.098 0.000 0.849 80 D CB -0.322 40.517 40.800 0.064 0.000 0.978 80 D HN 0.601 nan 8.370 nan 0.000 0.488 81 G N -0.472 108.383 108.800 0.092 0.000 2.510 81 G HA2 0.296 4.256 3.960 0.000 0.000 0.280 81 G HA3 0.296 4.256 3.960 0.000 0.000 0.280 81 G C -0.213 174.704 174.900 0.028 0.000 1.386 81 G CA -0.358 44.769 45.100 0.044 0.000 1.047 81 G HN -0.030 nan 8.290 nan 0.000 0.527 82 N N -0.137 118.559 118.700 -0.006 0.000 2.640 82 N HA 0.546 5.286 4.740 0.000 0.000 0.262 82 N C -0.458 175.023 175.510 -0.048 0.000 1.174 82 N CA -0.303 52.732 53.050 -0.024 0.000 0.791 82 N CB 1.528 40.012 38.487 -0.005 0.000 1.279 82 N HN 0.705 nan 8.380 nan 0.000 0.535 83 A N 0.376 123.141 122.820 -0.091 0.000 2.288 83 A HA 0.875 5.195 4.320 0.000 0.000 0.328 83 A C -0.503 177.026 177.584 -0.091 0.000 1.123 83 A CA -0.617 51.368 52.037 -0.085 0.000 0.861 83 A CB 1.441 20.383 19.000 -0.097 0.000 1.272 83 A HN 0.608 nan 8.150 nan 0.000 0.490 84 C N -0.133 119.128 119.300 -0.066 0.000 3.171 84 C HA 0.609 5.069 4.460 0.000 0.000 0.336 84 C C -1.505 173.463 174.990 -0.037 0.000 1.198 84 C CA -0.312 58.670 59.018 -0.059 0.000 1.319 84 C CB 0.767 28.484 27.740 -0.038 0.000 1.682 84 C HN 0.816 nan 8.230 nan 0.000 0.497 85 V N 6.136 126.027 119.914 -0.039 0.000 2.347 85 V HA 0.377 4.497 4.120 0.000 0.000 0.280 85 V C 0.132 176.233 176.094 0.012 0.000 1.021 85 V CA -0.320 61.976 62.300 -0.006 0.000 0.847 85 V CB 1.365 33.182 31.823 -0.010 0.000 0.990 85 V HN 0.766 nan 8.190 nan 0.000 0.444 86 L N 6.829 128.065 121.223 0.022 0.000 2.462 86 L HA 0.395 4.735 4.340 0.000 0.000 0.272 86 L C 0.008 176.901 176.870 0.040 0.000 1.166 86 L CA 0.343 55.199 54.840 0.027 0.000 0.880 86 L CB -0.007 42.066 42.059 0.023 0.000 1.142 86 L HN 0.586 nan 8.230 nan 0.000 0.473 87 L N 0.308 121.559 121.223 0.047 0.000 2.327 87 L HA 0.611 4.951 4.340 0.000 0.000 0.258 87 L C 0.336 177.232 176.870 0.042 0.000 1.024 87 L CA -1.073 53.801 54.840 0.056 0.000 0.825 87 L CB 1.494 43.609 42.059 0.093 0.000 1.386 87 L HN 0.219 nan 8.230 nan 0.000 0.417 88 N N 1.852 120.573 118.700 0.035 0.000 2.724 88 N HA -0.128 4.612 4.740 0.000 0.000 0.198 88 N C 0.784 176.305 175.510 0.019 0.000 1.301 88 N CA 0.806 53.869 53.050 0.023 0.000 0.942 88 N CB -0.815 37.682 38.487 0.016 0.000 1.033 88 N HN 0.792 nan 8.380 nan 0.000 0.447 89 N N 1.097 119.812 118.700 0.025 0.000 3.489 89 N HA -0.331 4.409 4.740 0.000 0.000 0.206 89 N C 0.761 176.280 175.510 0.015 0.000 0.368 89 N CA 2.223 55.286 53.050 0.021 0.000 2.164 89 N CB -1.647 36.849 38.487 0.015 0.000 1.440 89 N HN 0.409 nan 8.380 nan 0.000 0.372 90 N N 0.473 119.177 118.700 0.008 0.000 2.244 90 N HA 0.035 4.775 4.740 0.000 0.000 0.183 90 N C 1.058 176.565 175.510 -0.005 0.000 1.016 90 N CA 2.169 55.219 53.050 0.001 0.000 0.866 90 N CB -0.854 37.633 38.487 -0.001 0.000 0.980 90 N HN 0.425 nan 8.380 nan 0.000 0.430 91 S N 0.078 115.778 115.700 -0.001 0.000 2.577 91 S HA 0.137 4.607 4.470 0.000 0.000 0.219 91 S C 0.243 174.838 174.600 -0.009 0.000 0.962 91 S CA -0.375 57.821 58.200 -0.007 0.000 0.921 91 S CB 0.308 63.507 63.200 -0.002 0.000 0.789 91 S HN 0.148 nan 8.310 nan 0.000 0.497 92 E N 0.930 121.130 120.200 -0.001 0.000 3.533 92 E HA -0.267 4.083 4.350 0.000 0.000 0.457 92 E C -0.047 176.572 176.600 0.032 0.000 1.598 92 E CA 1.629 58.035 56.400 0.010 0.000 1.248 92 E CB -1.350 28.315 29.700 -0.058 0.000 1.278 92 E HN 0.449 nan 8.360 nan 0.000 0.395 93 Q N 2.183 121.990 119.800 0.011 0.000 3.247 93 Q HA -0.145 4.195 4.340 0.000 0.000 0.222 93 Q C -2.127 173.904 176.000 0.050 0.000 1.619 93 Q CA 0.969 56.790 55.803 0.030 0.000 0.555 93 Q CB -0.997 27.746 28.738 0.008 0.000 0.929 93 Q HN 0.304 nan 8.270 nan 0.000 0.442 94 P HA -0.137 nan 4.420 nan 0.000 0.259 94 P C 0.940 178.266 177.300 0.043 0.000 1.163 94 P CA 0.449 63.588 63.100 0.065 0.000 0.760 94 P CB 0.435 32.173 31.700 0.063 0.000 0.762 95 I N 1.957 122.551 120.570 0.040 0.000 2.286 95 I HA -0.157 4.013 4.170 0.000 0.000 0.248 95 I C 1.797 177.934 176.117 0.033 0.000 1.115 95 I CA 1.277 62.596 61.300 0.032 0.000 1.392 95 I CB -0.581 37.437 38.000 0.030 0.000 1.065 95 I HN 0.469 nan 8.210 nan 0.000 0.418 96 G N 0.063 108.888 108.800 0.041 0.000 2.712 96 G HA2 0.152 4.112 3.960 0.000 0.000 0.258 96 G HA3 0.152 4.112 3.960 0.000 0.000 0.258 96 G C 0.197 175.116 174.900 0.031 0.000 1.241 96 G CA 0.495 45.624 45.100 0.048 0.000 0.923 96 G HN 0.354 nan 8.290 nan 0.000 0.548 97 T N -3.192 111.378 114.554 0.027 0.000 3.839 97 T HA 0.623 4.973 4.350 0.000 0.000 0.230 97 T C -0.206 174.476 174.700 -0.031 0.000 1.095 97 T CA -0.542 61.559 62.100 0.002 0.000 1.470 97 T CB 0.000 68.873 68.868 0.009 0.000 0.881 97 T HN 0.859 nan 8.240 nan 0.000 0.637 98 R N 0.450 120.908 120.500 -0.070 0.000 4.562 98 R HA 0.330 4.670 4.340 0.000 0.000 0.256 98 R C -2.206 173.922 176.300 -0.287 0.000 0.950 98 R CA -0.580 55.393 56.100 -0.212 0.000 1.135 98 R CB 0.488 30.637 30.300 -0.251 0.000 1.264 98 R HN 0.459 nan 8.270 nan 0.000 0.624 99 I N 3.255 123.554 120.570 -0.452 0.000 2.619 99 I HA 0.419 4.589 4.170 0.000 0.000 0.292 99 I C -0.968 174.859 176.117 -0.483 0.000 1.100 99 I CA -0.737 60.366 61.300 -0.328 0.000 1.043 99 I CB 1.955 39.875 38.000 -0.133 0.000 1.239 99 I HN 0.386 nan 8.210 nan 0.000 0.420 100 F N 4.165 124.101 119.950 -0.023 0.000 2.366 100 F HA 0.765 5.292 4.527 0.000 0.000 0.357 100 F C 0.683 176.466 175.800 -0.028 0.000 1.107 100 F CA -0.749 57.239 58.000 -0.019 0.000 1.208 100 F CB 1.223 40.213 39.000 -0.016 0.000 1.464 100 F HN 0.560 nan 8.300 nan 0.000 0.501 101 G N 1.940 110.788 108.800 0.080 0.000 2.339 101 G HA2 0.310 4.270 3.960 0.000 0.000 0.302 101 G HA3 0.310 4.270 3.960 0.000 0.000 0.302 101 G C -3.375 171.534 174.900 0.014 0.000 1.425 101 G CA -1.127 44.000 45.100 0.045 0.000 0.899 101 G HN 0.058 nan 8.290 nan 0.000 0.619 102 P HA 0.442 nan 4.420 nan 0.000 0.271 102 P C 0.555 177.849 177.300 -0.010 0.000 1.244 102 P CA 0.347 63.502 63.100 0.093 0.000 0.793 102 P CB 1.319 33.200 31.700 0.301 0.000 0.984 103 V N -3.114 116.827 119.914 0.045 0.000 6.580 103 V HA 0.781 4.901 4.120 0.000 0.000 0.148 103 V C 0.200 176.349 176.094 0.093 0.000 1.377 103 V CA 0.394 62.679 62.300 -0.026 0.000 1.053 103 V CB 0.275 32.080 31.823 -0.029 0.000 2.181 103 V HN 0.822 nan 8.190 nan 0.000 0.312 104 T N 0.610 115.209 114.554 0.075 0.000 3.714 104 T HA 0.147 4.497 4.350 0.000 0.000 0.443 104 T C 0.162 174.893 174.700 0.052 0.000 1.427 104 T CA 0.072 62.235 62.100 0.105 0.000 1.098 104 T CB 0.809 69.764 68.868 0.145 0.000 1.430 104 T HN 1.123 nan 8.240 nan 0.000 0.447 105 R N 2.451 122.981 120.500 0.051 0.000 2.395 105 R HA -0.019 4.321 4.340 0.000 0.000 0.203 105 R C 0.575 176.899 176.300 0.041 0.000 1.076 105 R CA 1.227 57.351 56.100 0.040 0.000 1.059 105 R CB -0.213 30.108 30.300 0.034 0.000 0.860 105 R HN 0.628 nan 8.270 nan 0.000 0.476 106 E N 1.094 121.318 120.200 0.040 0.000 2.347 106 E HA -0.042 4.308 4.350 0.000 0.000 0.196 106 E C 1.649 178.269 176.600 0.033 0.000 1.008 106 E CA 0.932 57.354 56.400 0.036 0.000 0.852 106 E CB 0.110 29.832 29.700 0.036 0.000 0.783 106 E HN 0.571 nan 8.360 nan 0.000 0.505 107 L N -1.140 120.094 121.223 0.018 0.000 2.858 107 L HA 0.349 4.689 4.340 0.000 0.000 0.251 107 L C 0.968 177.910 176.870 0.120 0.000 1.149 107 L CA -0.106 54.746 54.840 0.020 0.000 0.955 107 L CB 0.226 42.176 42.059 -0.181 0.000 1.289 107 L HN -0.060 nan 8.230 nan 0.000 0.542 108 R N 1.076 121.627 120.500 0.086 0.000 2.362 108 R HA 0.065 4.405 4.340 0.000 0.000 0.204 108 R C 0.217 176.579 176.300 0.103 0.000 1.088 108 R CA 0.540 56.695 56.100 0.091 0.000 1.121 108 R CB -0.913 29.420 30.300 0.056 0.000 0.954 108 R HN 0.512 nan 8.270 nan 0.000 0.478 109 S N 0.716 116.505 115.700 0.147 0.000 2.414 109 S HA 0.106 4.576 4.470 0.000 0.000 0.290 109 S C 0.267 174.919 174.600 0.087 0.000 1.160 109 S CA -0.640 57.632 58.200 0.120 0.000 1.069 109 S CB 0.829 64.115 63.200 0.143 0.000 1.012 109 S HN 0.522 nan 8.310 nan 0.000 0.510 110 E N 2.142 122.363 120.200 0.035 0.000 3.964 110 E HA -0.407 3.943 4.350 0.000 0.000 0.257 110 E C 1.391 177.957 176.600 -0.057 0.000 1.307 110 E CA 2.258 58.652 56.400 -0.011 0.000 2.046 110 E CB -1.111 28.572 29.700 -0.028 0.000 1.811 110 E HN 0.920 nan 8.360 nan 0.000 0.270 111 K N 1.309 121.609 120.400 -0.167 0.000 2.504 111 K HA -0.037 4.283 4.320 0.000 0.000 0.195 111 K C 1.471 177.849 176.600 -0.371 0.000 1.036 111 K CA 1.403 57.506 56.287 -0.307 0.000 0.984 111 K CB -0.025 32.207 32.500 -0.446 0.000 0.788 111 K HN 0.309 nan 8.250 nan 0.000 0.488 112 F N 0.319 120.269 119.950 -0.000 0.000 2.653 112 F HA 0.217 4.744 4.527 0.000 0.000 0.304 112 F C 1.937 177.734 175.800 -0.004 0.000 1.092 112 F CA -0.758 57.240 58.000 -0.002 0.000 1.279 112 F CB 0.164 39.163 39.000 -0.002 0.000 1.044 112 F HN -0.164 nan 8.300 nan 0.000 0.564 113 M N 1.035 120.707 119.600 0.121 0.000 2.151 113 M HA -0.305 4.175 4.480 0.000 0.000 0.256 113 M C 2.481 178.822 176.300 0.068 0.000 1.072 113 M CA 1.886 57.232 55.300 0.078 0.000 1.090 113 M CB -0.283 32.339 32.600 0.036 0.000 1.294 113 M HN -0.057 nan 8.290 nan 0.000 0.415 114 K N 0.075 120.509 120.400 0.057 0.000 2.097 114 K HA -0.233 4.087 4.320 0.000 0.000 0.214 114 K C 1.468 178.092 176.600 0.040 0.000 1.052 114 K CA 2.145 58.457 56.287 0.041 0.000 0.932 114 K CB -0.895 31.628 32.500 0.039 0.000 0.716 114 K HN 0.391 nan 8.250 nan 0.000 0.455 115 I N 1.112 121.724 120.570 0.069 0.000 2.099 115 I HA -0.266 3.904 4.170 0.000 0.000 0.239 115 I C 2.161 178.286 176.117 0.013 0.000 1.066 115 I CA 1.740 63.062 61.300 0.037 0.000 1.324 115 I CB -0.500 37.524 38.000 0.040 0.000 1.037 115 I HN 0.418 nan 8.210 nan 0.000 0.401 116 I N -1.832 118.756 120.570 0.030 0.000 2.361 116 I HA -0.241 3.929 4.170 0.000 0.000 0.251 116 I C 2.274 178.396 176.117 0.008 0.000 1.133 116 I CA 1.708 63.019 61.300 0.018 0.000 1.413 116 I CB -0.787 37.234 38.000 0.034 0.000 1.073 116 I HN 0.090 nan 8.210 nan 0.000 0.424 117 S N 2.006 117.713 115.700 0.011 0.000 2.419 117 S HA 0.058 4.528 4.470 0.000 0.000 0.235 117 S C 1.132 175.723 174.600 -0.014 0.000 1.019 117 S CA 0.715 58.916 58.200 0.001 0.000 0.982 117 S CB -0.627 62.575 63.200 0.004 0.000 0.789 117 S HN 0.397 nan 8.310 nan 0.000 0.490 118 L N 2.027 123.236 121.223 -0.023 0.000 2.407 118 L HA 0.242 4.582 4.340 0.000 0.000 0.282 118 L C 1.606 178.444 176.870 -0.053 0.000 1.110 118 L CA -0.419 54.392 54.840 -0.049 0.000 0.863 118 L CB -0.280 41.737 42.059 -0.071 0.000 1.207 118 L HN 0.189 nan 8.230 nan 0.000 0.454 119 A N 5.564 128.354 122.820 -0.050 0.000 1.818 119 A HA -0.309 4.011 4.320 0.000 0.000 0.310 119 A C -0.239 177.326 177.584 -0.033 0.000 3.572 119 A CA 2.215 54.227 52.037 -0.041 0.000 0.984 119 A CB -2.629 16.341 19.000 -0.050 0.000 0.719 119 A HN 0.743 nan 8.150 nan 0.000 0.500 120 P HA -0.219 nan 4.420 nan 0.000 0.253 120 P C 0.708 178.007 177.300 -0.001 0.000 0.872 120 P CA 2.017 65.101 63.100 -0.026 0.000 1.093 120 P CB -0.186 31.493 31.700 -0.035 0.000 0.776 121 E N -2.309 117.900 120.200 0.014 0.000 2.475 121 E HA 0.403 4.753 4.350 0.000 0.000 0.221 121 E C -0.292 176.330 176.600 0.037 0.000 0.793 121 E CA -1.039 55.380 56.400 0.031 0.000 0.922 121 E CB 0.703 30.434 29.700 0.053 0.000 1.778 121 E HN 0.005 nan 8.360 nan 0.000 0.392 122 V N 0.000 119.944 119.914 0.050 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.329 62.300 0.049 0.000 1.235 122 V CB 0.000 31.866 31.823 0.071 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556