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 1e67_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.519 177.584 -0.108 0.000 1.274 1 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 1 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 2 E N -1.769 118.391 120.200 -0.066 0.000 4.609 2 E HA -0.276 4.074 4.350 0.000 0.000 0.178 2 E C 0.572 177.170 176.600 -0.003 0.000 1.274 2 E CA 2.825 59.213 56.400 -0.021 0.000 2.344 2 E CB -2.042 27.643 29.700 -0.024 0.000 1.833 2 E HN 1.276 nan 8.360 nan 0.000 0.404 3 c N 2.180 120.715 118.600 -0.108 0.000 2.395 3 c HA 0.760 5.330 4.570 0.000 0.000 0.315 3 c C 0.135 173.759 174.090 -0.777 0.000 1.399 3 c CA 0.164 56.387 56.329 -0.176 0.000 1.788 3 c CB -1.704 40.744 42.510 -0.104 0.000 2.564 3 c HN 0.503 nan 8.230 nan 0.000 0.552 4 S N -0.949 114.315 115.700 -0.728 0.000 2.596 4 S HA 0.823 5.293 4.470 0.000 0.000 0.270 4 S C -1.384 172.905 174.600 -0.517 0.000 1.155 4 S CA -0.636 57.023 58.200 -0.901 0.000 0.827 4 S CB 1.894 64.780 63.200 -0.522 0.000 1.130 4 S HN 0.185 nan 8.310 nan 0.000 0.467 5 V N 0.548 120.199 119.914 -0.438 0.000 3.048 5 V HA 0.510 4.630 4.120 0.000 0.000 0.303 5 V C -2.048 173.890 176.094 -0.260 0.000 1.214 5 V CA -0.634 61.537 62.300 -0.215 0.000 0.984 5 V CB 2.184 33.974 31.823 -0.055 0.000 1.054 5 V HN 1.073 nan 8.190 nan 0.000 0.430 6 D N 6.049 126.338 120.400 -0.186 0.000 2.256 6 D HA 0.473 5.113 4.640 0.000 0.000 0.240 6 D C -0.751 175.456 176.300 -0.156 0.000 1.062 6 D CA -0.182 53.716 54.000 -0.170 0.000 0.832 6 D CB 2.060 42.795 40.800 -0.108 0.000 1.135 6 D HN 0.281 nan 8.370 nan 0.000 0.484 7 I N 1.552 122.010 120.570 -0.186 0.000 2.530 7 I HA 0.238 4.408 4.170 0.000 0.000 0.297 7 I C 0.170 176.272 176.117 -0.024 0.000 1.011 7 I CA -0.673 60.532 61.300 -0.159 0.000 1.107 7 I CB 1.749 39.538 38.000 -0.352 0.000 1.285 7 I HN 0.159 nan 8.210 nan 0.000 0.436 8 Q N 3.116 122.956 119.800 0.067 0.000 2.337 8 Q HA 0.689 5.029 4.340 0.000 0.000 0.266 8 Q C -0.090 176.042 176.000 0.220 0.000 1.023 8 Q CA -0.727 55.153 55.803 0.128 0.000 0.829 8 Q CB 2.893 31.687 28.738 0.093 0.000 1.306 8 Q HN 0.872 nan 8.270 nan 0.000 0.449 9 G N 2.062 110.960 108.800 0.162 0.000 2.605 9 G HA2 0.384 4.344 3.960 0.000 0.000 0.304 9 G HA3 0.384 4.344 3.960 0.000 0.000 0.304 9 G C -0.643 174.163 174.900 -0.156 0.000 1.333 9 G CA -0.464 44.578 45.100 -0.097 0.000 0.973 9 G HN 0.631 nan 8.290 nan 0.000 0.507 10 N N 0.649 119.282 118.700 -0.111 0.000 2.681 10 N HA 0.297 5.038 4.740 0.000 0.000 0.311 10 N C 0.117 175.676 175.510 0.082 0.000 1.303 10 N CA -0.907 52.158 53.050 0.025 0.000 0.926 10 N CB 0.892 39.404 38.487 0.043 0.000 1.136 10 N HN 0.101 nan 8.380 nan 0.000 0.592 11 D N -1.129 119.344 120.400 0.121 0.000 2.349 11 D HA -0.014 4.626 4.640 0.000 0.000 0.224 11 D C 0.475 176.780 176.300 0.008 0.000 1.029 11 D CA 0.560 54.616 54.000 0.094 0.000 0.879 11 D CB 0.034 40.887 40.800 0.089 0.000 0.906 11 D HN 0.475 nan 8.370 nan 0.000 0.528 12 Q N -0.370 119.420 119.800 -0.018 0.000 2.319 12 Q HA 0.156 4.496 4.340 0.000 0.000 0.202 12 Q C 0.859 176.792 176.000 -0.112 0.000 0.896 12 Q CA -0.217 55.556 55.803 -0.050 0.000 0.942 12 Q CB 0.669 29.388 28.738 -0.031 0.000 1.083 12 Q HN 0.250 nan 8.270 nan 0.000 0.510 13 M N 0.561 120.062 119.600 -0.165 0.000 2.705 13 M HA -0.230 4.250 4.480 0.000 0.000 0.213 13 M C -1.453 174.649 176.300 -0.331 0.000 0.480 13 M CA 0.647 55.755 55.300 -0.319 0.000 0.656 13 M CB -0.784 31.598 32.600 -0.364 0.000 2.443 13 M HN 0.176 nan 8.290 nan 0.000 0.703 14 Q N -0.005 119.621 119.800 -0.290 0.000 2.423 14 Q HA 0.648 4.988 4.340 0.000 0.000 0.278 14 Q C -1.090 174.790 176.000 -0.200 0.000 1.097 14 Q CA -0.840 54.832 55.803 -0.219 0.000 0.809 14 Q CB 1.717 30.410 28.738 -0.075 0.000 1.391 14 Q HN 0.271 nan 8.270 nan 0.000 0.428 15 F N 1.876 121.797 119.950 -0.048 0.000 2.377 15 F HA 0.134 4.661 4.527 0.000 0.000 0.328 15 F C 1.536 177.365 175.800 0.048 0.000 1.094 15 F CA -0.981 57.033 58.000 0.024 0.000 1.093 15 F CB 0.657 39.768 39.000 0.185 0.000 1.214 15 F HN 0.586 nan 8.300 nan 0.000 0.518 16 N N -0.405 118.450 118.700 0.259 0.000 2.521 16 N HA -0.063 4.677 4.740 0.000 0.000 0.188 16 N C 0.094 175.693 175.510 0.148 0.000 1.146 16 N CA 0.453 53.594 53.050 0.151 0.000 0.893 16 N CB 0.139 38.685 38.487 0.098 0.000 0.975 16 N HN 0.516 nan 8.380 nan 0.000 0.451 17 T N -0.763 113.917 114.554 0.210 0.000 2.894 17 T HA 0.426 4.776 4.350 0.000 0.000 0.309 17 T C -1.044 173.886 174.700 0.383 0.000 1.208 17 T CA -0.719 61.511 62.100 0.218 0.000 1.016 17 T CB 1.010 69.966 68.868 0.146 0.000 1.192 17 T HN 0.106 nan 8.240 nan 0.000 0.491 18 N N 0.893 119.788 118.700 0.326 0.000 2.194 18 N HA 0.569 5.309 4.740 0.000 0.000 0.231 18 N C -0.802 174.875 175.510 0.277 0.000 1.247 18 N CA -0.282 52.940 53.050 0.285 0.000 0.884 18 N CB 1.516 40.079 38.487 0.127 0.000 1.146 18 N HN 0.692 nan 8.380 nan 0.000 0.516 19 A N 0.764 123.808 122.820 0.374 0.000 2.513 19 A HA 0.682 5.002 4.320 0.000 0.000 0.296 19 A C -1.580 176.169 177.584 0.275 0.000 1.052 19 A CA -0.419 51.804 52.037 0.310 0.000 0.714 19 A CB 0.994 20.095 19.000 0.167 0.000 1.279 19 A HN 0.103 nan 8.150 nan 0.000 0.397 20 I N 2.112 122.847 120.570 0.275 0.000 2.534 20 I HA 0.460 4.630 4.170 0.000 0.000 0.288 20 I C -0.047 176.115 176.117 0.075 0.000 1.077 20 I CA -0.489 60.891 61.300 0.132 0.000 1.051 20 I CB 2.792 40.833 38.000 0.069 0.000 1.234 20 I HN 0.718 nan 8.210 nan 0.000 0.425 21 T N 2.956 117.524 114.554 0.023 0.000 2.794 21 T HA 0.653 5.003 4.350 0.000 0.000 0.280 21 T C -0.451 174.183 174.700 -0.110 0.000 0.987 21 T CA -0.771 61.323 62.100 -0.011 0.000 0.993 21 T CB 1.717 70.600 68.868 0.024 0.000 0.939 21 T HN 0.164 nan 8.240 nan 0.000 0.449 22 V N 3.622 123.420 119.914 -0.193 0.000 2.350 22 V HA 0.256 4.376 4.120 0.000 0.000 0.276 22 V C 0.549 176.585 176.094 -0.097 0.000 1.028 22 V CA -0.854 61.255 62.300 -0.320 0.000 0.860 22 V CB 1.199 32.719 31.823 -0.505 0.000 0.990 22 V HN 0.987 nan 8.190 nan 0.000 0.453 23 D N 4.007 124.398 120.400 -0.016 0.000 2.450 23 D HA -0.011 4.629 4.640 0.000 0.000 0.247 23 D C 1.128 177.434 176.300 0.009 0.000 1.162 23 D CA 0.117 54.124 54.000 0.013 0.000 0.879 23 D CB 0.912 41.734 40.800 0.036 0.000 1.163 23 D HN 0.565 nan 8.370 nan 0.000 0.472 24 K N 1.741 122.146 120.400 0.009 0.000 2.160 24 K HA -0.192 4.128 4.320 0.000 0.000 0.206 24 K C 1.744 178.351 176.600 0.013 0.000 1.047 24 K CA 1.484 57.778 56.287 0.012 0.000 0.930 24 K CB 0.038 32.548 32.500 0.017 0.000 0.720 24 K HN 0.423 nan 8.250 nan 0.000 0.450 25 S N -0.456 115.252 115.700 0.013 0.000 2.603 25 S HA -0.014 4.456 4.470 0.000 0.000 0.229 25 S C 0.750 175.355 174.600 0.008 0.000 0.972 25 S CA -0.131 58.075 58.200 0.010 0.000 0.935 25 S CB -0.686 62.519 63.200 0.008 0.000 0.769 25 S HN 0.207 nan 8.310 nan 0.000 0.536 26 c N 2.425 121.035 118.600 0.016 0.000 2.593 26 c HA 0.446 5.016 4.570 0.000 0.000 0.409 26 c C 1.603 175.690 174.090 -0.006 0.000 1.304 26 c CA -0.577 55.760 56.329 0.013 0.000 2.007 26 c CB 0.739 43.285 42.510 0.061 0.000 2.614 26 c HN 0.438 nan 8.230 nan 0.000 0.585 27 K N 0.596 120.983 120.400 -0.022 0.000 2.186 27 K HA 0.018 4.338 4.320 0.000 0.000 0.202 27 K C 0.755 177.325 176.600 -0.049 0.000 1.052 27 K CA 1.028 57.300 56.287 -0.026 0.000 0.965 27 K CB 0.022 32.506 32.500 -0.027 0.000 0.746 27 K HN 0.909 nan 8.250 nan 0.000 0.457 28 Q N -1.608 118.143 119.800 -0.083 0.000 2.456 28 Q HA 0.506 4.846 4.340 0.000 0.000 0.284 28 Q C -1.326 174.552 176.000 -0.202 0.000 1.061 28 Q CA -1.018 54.690 55.803 -0.159 0.000 0.799 28 Q CB 1.672 30.320 28.738 -0.150 0.000 1.445 28 Q HN -0.065 nan 8.270 nan 0.000 0.411 29 F N 0.403 119.982 119.950 -0.618 0.000 2.565 29 F HA 0.612 5.139 4.527 0.000 0.000 0.313 29 F C -1.271 174.147 175.800 -0.636 0.000 1.091 29 F CA -0.271 57.348 58.000 -0.635 0.000 0.915 29 F CB 2.672 41.208 39.000 -0.773 0.000 1.208 29 F HN 0.640 nan 8.300 nan 0.000 0.453 30 T N 4.826 118.770 114.554 -1.016 0.000 2.829 30 T HA 0.621 4.972 4.350 0.000 0.000 0.280 30 T C -1.155 173.129 174.700 -0.693 0.000 0.999 30 T CA -0.587 61.126 62.100 -0.646 0.000 0.983 30 T CB 1.708 70.291 68.868 -0.475 0.000 0.968 30 T HN 0.347 nan 8.240 nan 0.000 0.446 31 V N 4.198 123.829 119.914 -0.471 0.000 2.448 31 V HA 0.431 4.552 4.120 0.000 0.000 0.295 31 V C -0.497 175.339 176.094 -0.429 0.000 1.025 31 V CA -1.002 60.944 62.300 -0.590 0.000 0.859 31 V CB 1.708 32.868 31.823 -1.104 0.000 0.988 31 V HN 0.781 nan 8.190 nan 0.000 0.431 32 N N 4.472 122.956 118.700 -0.361 0.000 2.469 32 N HA 0.420 5.160 4.740 0.000 0.000 0.253 32 N C -0.909 174.487 175.510 -0.190 0.000 0.970 32 N CA -0.380 52.533 53.050 -0.228 0.000 0.940 32 N CB 2.144 40.520 38.487 -0.185 0.000 1.128 32 N HN 0.516 nan 8.380 nan 0.000 0.503 33 L N 2.321 123.473 121.223 -0.119 0.000 2.282 33 L HA 0.503 4.844 4.340 0.000 0.000 0.288 33 L C 0.136 177.037 176.870 0.051 0.000 1.033 33 L CA -0.130 54.694 54.840 -0.028 0.000 0.807 33 L CB 0.926 43.022 42.059 0.061 0.000 1.209 33 L HN 0.527 nan 8.230 nan 0.000 0.423 34 S N 2.706 118.458 115.700 0.087 0.000 2.709 34 S HA 0.582 5.053 4.470 0.000 0.000 0.302 34 S C -0.932 173.804 174.600 0.226 0.000 1.127 34 S CA -0.681 57.597 58.200 0.129 0.000 0.905 34 S CB 1.503 64.751 63.200 0.081 0.000 1.151 34 S HN 0.757 nan 8.310 nan 0.000 0.510 35 H N 1.940 121.082 119.070 0.120 0.000 2.854 35 H HA 0.502 5.058 4.556 0.000 0.000 0.275 35 H C -2.983 172.403 175.328 0.096 0.000 1.198 35 H CA -2.075 54.065 56.048 0.155 0.000 1.489 35 H CB 1.067 30.922 29.762 0.154 0.000 1.519 35 H HN 0.466 nan 8.280 nan 0.000 0.503 36 P HA 0.328 nan 4.420 nan 0.000 0.270 36 P C 0.537 177.986 177.300 0.249 0.000 1.227 36 P CA 0.920 64.138 63.100 0.195 0.000 0.788 36 P CB 1.181 32.959 31.700 0.130 0.000 0.926 37 G N 1.227 110.100 108.800 0.121 0.000 2.396 37 G HA2 -0.153 3.807 3.960 0.000 0.000 0.254 37 G HA3 -0.153 3.807 3.960 0.000 0.000 0.254 37 G C -0.014 174.891 174.900 0.008 0.000 1.248 37 G CA -0.193 44.958 45.100 0.086 0.000 1.033 37 G HN 0.512 nan 8.290 nan 0.000 0.502 38 N N -0.765 117.929 118.700 -0.010 0.000 2.129 38 N HA 0.162 4.902 4.740 0.000 0.000 0.222 38 N C 0.660 176.132 175.510 -0.063 0.000 1.303 38 N CA -0.023 53.006 53.050 -0.036 0.000 0.897 38 N CB 0.913 39.394 38.487 -0.011 0.000 1.093 38 N HN 0.454 nan 8.380 nan 0.000 0.501 39 L N 3.348 124.527 121.223 -0.073 0.000 2.395 39 L HA 0.333 4.673 4.340 0.000 0.000 0.269 39 L C -1.898 174.891 176.870 -0.134 0.000 1.133 39 L CA -1.427 53.369 54.840 -0.074 0.000 0.812 39 L CB 0.684 42.726 42.059 -0.028 0.000 1.125 39 L HN -0.155 nan 8.230 nan 0.000 0.452 40 P HA 0.027 nan 4.420 nan 0.000 0.274 40 P C -0.167 177.107 177.300 -0.044 0.000 1.237 40 P CA -0.491 62.572 63.100 -0.061 0.000 0.793 40 P CB 0.988 32.680 31.700 -0.014 0.000 0.977 41 K N 1.963 122.356 120.400 -0.012 0.000 2.152 41 K HA -0.180 4.140 4.320 0.000 0.000 0.206 41 K C 1.486 178.194 176.600 0.180 0.000 1.048 41 K CA 1.679 58.001 56.287 0.057 0.000 0.933 41 K CB -0.296 32.256 32.500 0.086 0.000 0.721 41 K HN 0.443 nan 8.250 nan 0.000 0.447 42 N N -0.101 118.707 118.700 0.180 0.000 2.550 42 N HA -0.087 4.654 4.740 0.000 0.000 0.186 42 N C 1.144 176.883 175.510 0.383 0.000 1.110 42 N CA 0.789 54.010 53.050 0.285 0.000 0.912 42 N CB 0.359 38.942 38.487 0.160 0.000 0.968 42 N HN 0.074 nan 8.380 nan 0.000 0.448 43 V N -0.879 119.166 119.914 0.218 0.000 3.159 43 V HA 0.279 4.400 4.120 0.000 0.000 0.234 43 V C 0.459 176.466 176.094 -0.144 0.000 1.313 43 V CA 0.395 62.788 62.300 0.155 0.000 1.271 43 V CB 0.168 32.037 31.823 0.076 0.000 1.053 43 V HN 0.240 nan 8.190 nan 0.000 0.476 44 M N 1.331 120.764 119.600 -0.278 0.000 3.189 44 M HA 0.562 5.042 4.480 0.000 0.000 0.365 44 M C 0.247 176.243 176.300 -0.508 0.000 1.447 44 M CA -0.520 54.538 55.300 -0.403 0.000 0.739 44 M CB 0.218 32.729 32.600 -0.148 0.000 1.411 44 M HN 0.159 nan 8.290 nan 0.000 0.494 45 G N 0.703 109.114 108.800 -0.649 0.000 2.442 45 G HA2 0.427 4.387 3.960 0.000 0.000 0.249 45 G HA3 0.427 4.387 3.960 0.000 0.000 0.249 45 G C -0.920 173.917 174.900 -0.105 0.000 1.263 45 G CA -0.077 44.929 45.100 -0.158 0.000 0.846 45 G HN 0.603 nan 8.290 nan 0.000 0.555 46 H N 0.211 119.419 119.070 0.231 0.000 2.679 46 H HA 0.343 4.899 4.556 0.000 0.000 0.360 46 H C 0.013 175.523 175.328 0.304 0.000 1.105 46 H CA -0.792 55.392 56.048 0.226 0.000 1.196 46 H CB 1.878 31.699 29.762 0.098 0.000 1.636 46 H HN 0.792 nan 8.280 nan 0.000 0.531 47 N N 0.411 119.397 118.700 0.477 0.000 2.509 47 N HA 0.338 5.078 4.740 0.000 0.000 0.280 47 N C -1.331 174.490 175.510 0.518 0.000 1.306 47 N CA -0.967 52.341 53.050 0.430 0.000 0.782 47 N CB 2.626 41.321 38.487 0.347 0.000 1.493 47 N HN 0.404 nan 8.380 nan 0.000 0.498 48 W N 1.644 123.080 121.300 0.227 0.000 2.411 48 W HA 0.577 5.237 4.660 0.000 0.000 0.317 48 W C -1.929 174.606 176.519 0.026 0.000 1.030 48 W CA -0.415 57.009 57.345 0.132 0.000 1.239 48 W CB 1.048 30.490 29.460 -0.031 0.000 1.304 48 W HN 0.278 nan 8.180 nan 0.000 0.437 49 V N 7.834 127.431 119.914 -0.528 0.000 2.588 49 V HA 0.453 4.573 4.120 0.000 0.000 0.304 49 V C -0.920 174.446 176.094 -1.213 0.000 1.042 49 V CA -1.007 60.896 62.300 -0.662 0.000 0.877 49 V CB 1.426 32.914 31.823 -0.558 0.000 0.996 49 V HN 0.427 nan 8.190 nan 0.000 0.425 50 L N 4.977 125.698 121.223 -0.837 0.000 2.329 50 L HA 0.942 5.282 4.340 0.000 0.000 0.279 50 L C 0.090 176.799 176.870 -0.268 0.000 1.014 50 L CA 0.665 55.102 54.840 -0.672 0.000 0.814 50 L CB 1.866 43.543 42.059 -0.636 0.000 1.257 50 L HN 0.960 nan 8.230 nan 0.000 0.424 51 S N 0.698 116.392 115.700 -0.010 0.000 2.727 51 S HA 0.644 5.114 4.470 0.000 0.000 0.278 51 S C -0.443 174.316 174.600 0.264 0.000 1.186 51 S CA -0.219 58.075 58.200 0.156 0.000 0.836 51 S CB 0.798 64.144 63.200 0.243 0.000 1.186 51 S HN 0.863 nan 8.310 nan 0.000 0.499 52 T N -1.210 113.467 114.554 0.205 0.000 2.868 52 T HA 0.620 4.970 4.350 0.000 0.000 0.292 52 T C 1.644 176.363 174.700 0.033 0.000 1.028 52 T CA -0.186 61.952 62.100 0.064 0.000 1.059 52 T CB 0.626 69.473 68.868 -0.034 0.000 0.991 52 T HN 1.393 nan 8.240 nan 0.000 0.531 53 A N 1.926 124.721 122.820 -0.042 0.000 1.917 53 A HA 0.064 4.384 4.320 0.000 0.000 0.219 53 A C 2.634 180.180 177.584 -0.063 0.000 1.182 53 A CA 1.979 53.988 52.037 -0.047 0.000 0.633 53 A CB -1.533 17.422 19.000 -0.074 0.000 0.819 53 A HN 1.321 nan 8.150 nan 0.000 0.448 54 A N -0.910 121.873 122.820 -0.062 0.000 2.067 54 A HA -0.109 4.211 4.320 0.000 0.000 0.219 54 A C 1.607 179.163 177.584 -0.048 0.000 1.158 54 A CA 1.745 53.748 52.037 -0.056 0.000 0.661 54 A CB -0.300 18.669 19.000 -0.050 0.000 0.801 54 A HN 0.456 nan 8.150 nan 0.000 0.452 55 D N -1.457 118.926 120.400 -0.027 0.000 2.366 55 D HA 0.034 4.674 4.640 0.000 0.000 0.205 55 D C 1.725 177.996 176.300 -0.049 0.000 1.022 55 D CA 0.464 54.455 54.000 -0.014 0.000 0.868 55 D CB -0.129 40.693 40.800 0.036 0.000 0.953 55 D HN 0.510 nan 8.370 nan 0.000 0.514 56 M N 0.692 120.226 119.600 -0.112 0.000 2.113 56 M HA -0.357 4.123 4.480 0.000 0.000 0.255 56 M C 2.118 178.174 176.300 -0.408 0.000 1.073 56 M CA 1.826 56.886 55.300 -0.399 0.000 1.091 56 M CB 0.113 32.404 32.600 -0.515 0.000 1.309 56 M HN -0.157 nan 8.290 nan 0.000 0.407 57 Q N 0.014 119.662 119.800 -0.253 0.000 2.084 57 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 57 Q C 1.883 177.803 176.000 -0.133 0.000 0.978 57 Q CA 2.411 58.099 55.803 -0.192 0.000 0.844 57 Q CB -1.016 27.641 28.738 -0.135 0.000 0.898 57 Q HN 0.659 nan 8.270 nan 0.000 0.426 58 G N -0.376 108.369 108.800 -0.091 0.000 2.446 58 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 58 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 58 G C 1.463 176.343 174.900 -0.033 0.000 1.168 58 G CA 1.177 46.247 45.100 -0.050 0.000 0.771 58 G HN 0.309 nan 8.290 nan 0.000 0.551 59 V N 0.446 120.348 119.914 -0.019 0.000 2.261 59 V HA -0.184 3.937 4.120 0.000 0.000 0.246 59 V C 3.036 179.149 176.094 0.032 0.000 1.047 59 V CA 1.606 63.937 62.300 0.051 0.000 1.015 59 V CB -0.625 31.320 31.823 0.204 0.000 0.642 59 V HN 0.239 nan 8.190 nan 0.000 0.446 60 V N -0.067 119.805 119.914 -0.070 0.000 2.332 60 V HA -0.284 3.837 4.120 0.000 0.000 0.248 60 V C 2.570 178.636 176.094 -0.048 0.000 1.055 60 V CA 2.698 64.958 62.300 -0.067 0.000 1.038 60 V CB -0.946 30.757 31.823 -0.200 0.000 0.651 60 V HN 0.634 nan 8.190 nan 0.000 0.450 61 T N -0.514 114.004 114.554 -0.060 0.000 2.812 61 T HA -0.143 4.207 4.350 0.000 0.000 0.264 61 T C 1.552 176.240 174.700 -0.021 0.000 1.042 61 T CA 1.574 63.647 62.100 -0.046 0.000 1.140 61 T CB -0.307 68.531 68.868 -0.050 0.000 0.870 61 T HN 0.474 nan 8.240 nan 0.000 0.445 62 D N 0.700 121.095 120.400 -0.008 0.000 2.277 62 D HA 0.086 4.726 4.640 0.000 0.000 0.208 62 D C 2.259 178.573 176.300 0.024 0.000 0.962 62 D CA 0.633 54.636 54.000 0.005 0.000 0.865 62 D CB -0.666 40.137 40.800 0.005 0.000 0.939 62 D HN 0.441 nan 8.370 nan 0.000 0.510 63 G N 1.006 109.829 108.800 0.039 0.000 2.421 63 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 63 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 63 G C 1.523 176.503 174.900 0.133 0.000 1.171 63 G CA 0.693 45.842 45.100 0.082 0.000 0.775 63 G HN 0.216 nan 8.290 nan 0.000 0.543 64 M N 0.929 120.558 119.600 0.049 0.000 2.108 64 M HA -0.019 4.462 4.480 0.000 0.000 0.261 64 M C 2.747 179.099 176.300 0.088 0.000 1.066 64 M CA 1.906 57.206 55.300 0.000 0.000 1.107 64 M CB -0.170 32.373 32.600 -0.094 0.000 1.356 64 M HN 0.276 nan 8.290 nan 0.000 0.406 65 A N -0.493 122.354 122.820 0.044 0.000 1.933 65 A HA -0.129 4.191 4.320 0.000 0.000 0.218 65 A C 2.095 179.703 177.584 0.039 0.000 1.175 65 A CA 2.116 54.172 52.037 0.032 0.000 0.628 65 A CB -0.863 18.143 19.000 0.010 0.000 0.814 65 A HN 0.628 nan 8.150 nan 0.000 0.444 66 S N -1.187 114.540 115.700 0.046 0.000 2.423 66 S HA 0.341 4.812 4.470 0.000 0.000 0.231 66 S C 1.163 175.726 174.600 -0.061 0.000 1.014 66 S CA 0.859 59.059 58.200 -0.001 0.000 0.965 66 S CB -0.574 62.624 63.200 -0.004 0.000 0.785 66 S HN 1.750 nan 8.310 nan 0.000 0.495 67 G N 0.611 109.375 108.800 -0.059 0.000 2.746 67 G HA2 -0.147 3.813 3.960 0.000 0.000 0.685 67 G HA3 -0.147 3.813 3.960 0.000 0.000 0.685 67 G C 0.073 174.426 174.900 -0.910 0.000 1.350 67 G CA -0.250 44.650 45.100 -0.334 0.000 0.837 67 G HN 0.312 nan 8.290 nan 0.000 0.564 68 L N -0.002 120.587 121.223 -1.057 0.000 2.131 68 L HA 0.089 4.429 4.340 0.000 0.000 0.210 68 L C 2.106 178.710 176.870 -0.443 0.000 1.092 68 L CA 3.041 57.305 54.840 -0.961 0.000 0.759 68 L CB -0.425 41.373 42.059 -0.435 0.000 0.903 68 L HN 0.771 nan 8.230 nan 0.000 0.435 69 D N -0.957 119.268 120.400 -0.292 0.000 2.269 69 D HA -0.123 4.518 4.640 0.000 0.000 0.208 69 D C 1.228 177.447 176.300 -0.134 0.000 0.963 69 D CA 0.787 54.693 54.000 -0.158 0.000 0.864 69 D CB 0.139 40.873 40.800 -0.110 0.000 0.936 69 D HN 0.146 nan 8.370 nan 0.000 0.505 70 K N 0.697 120.990 120.400 -0.179 0.000 2.493 70 K HA 0.103 4.423 4.320 0.000 0.000 0.207 70 K C -0.271 176.267 176.600 -0.104 0.000 1.033 70 K CA -0.140 56.080 56.287 -0.111 0.000 1.161 70 K CB 0.256 32.701 32.500 -0.091 0.000 0.873 70 K HN -0.007 nan 8.250 nan 0.000 0.491 71 D N 0.486 120.803 120.400 -0.138 0.000 2.751 71 D HA -0.222 4.418 4.640 0.000 0.000 0.233 71 D C -0.721 175.605 176.300 0.044 0.000 1.149 71 D CA 0.596 54.572 54.000 -0.039 0.000 0.682 71 D CB -1.669 39.167 40.800 0.060 0.000 1.068 71 D HN 0.288 nan 8.370 nan 0.000 0.429 72 Y N -2.572 117.717 120.300 -0.018 0.000 3.225 72 Y HA -0.274 4.276 4.550 0.001 0.000 0.211 72 Y C 0.469 176.353 175.900 -0.027 0.000 1.223 72 Y CA 0.606 58.679 58.100 -0.045 0.000 1.284 72 Y CB -1.401 37.017 38.460 -0.070 0.000 1.367 72 Y HN 0.370 nan 8.280 nan 0.000 0.566 73 L N 0.249 121.496 121.223 0.039 0.000 2.410 73 L HA 0.328 4.668 4.340 0.000 0.000 0.270 73 L C 0.273 177.123 176.870 -0.033 0.000 0.983 73 L CA -1.125 53.706 54.840 -0.015 0.000 0.822 73 L CB 2.039 44.012 42.059 -0.143 0.000 1.285 73 L HN 0.036 nan 8.230 nan 0.000 0.409 74 K N 4.361 124.752 120.400 -0.015 0.000 2.451 74 K HA 0.158 4.479 4.320 0.000 0.000 0.280 74 K C -2.285 174.299 176.600 -0.026 0.000 1.020 74 K CA -1.077 55.202 56.287 -0.013 0.000 1.008 74 K CB 0.682 33.182 32.500 0.000 0.000 0.917 74 K HN 0.178 nan 8.250 nan 0.000 0.478 75 P HA -0.030 nan 4.420 nan 0.000 0.264 75 P C -1.148 176.155 177.300 0.006 0.000 1.193 75 P CA 0.329 63.425 63.100 -0.007 0.000 0.763 75 P CB 0.414 32.112 31.700 -0.002 0.000 0.810 76 D N -0.007 120.405 120.400 0.020 0.000 2.751 76 D HA -0.194 4.446 4.640 0.000 0.000 0.233 76 D C -0.048 176.269 176.300 0.029 0.000 1.149 76 D CA 1.050 55.071 54.000 0.034 0.000 0.682 76 D CB -1.043 39.776 40.800 0.032 0.000 1.068 76 D HN 0.458 nan 8.370 nan 0.000 0.429 77 D N 0.376 120.788 120.400 0.019 0.000 2.349 77 D HA 0.057 4.697 4.640 0.000 0.000 0.266 77 D C 1.181 177.503 176.300 0.036 0.000 1.293 77 D CA 0.309 54.322 54.000 0.022 0.000 0.926 77 D CB 0.627 41.434 40.800 0.012 0.000 1.090 77 D HN 0.139 nan 8.370 nan 0.000 0.502 78 S N 3.885 119.606 115.700 0.035 0.000 2.500 78 S HA -0.162 4.309 4.470 0.000 0.000 0.239 78 S C 1.630 176.257 174.600 0.045 0.000 0.989 78 S CA 0.524 58.748 58.200 0.040 0.000 0.951 78 S CB -0.012 63.209 63.200 0.034 0.000 0.759 78 S HN 0.522 nan 8.310 nan 0.000 0.523 79 R N 0.685 121.212 120.500 0.046 0.000 2.193 79 R HA 0.147 4.488 4.340 0.000 0.000 0.213 79 R C -0.119 176.221 176.300 0.066 0.000 1.055 79 R CA 0.348 56.482 56.100 0.057 0.000 0.995 79 R CB -0.199 30.135 30.300 0.057 0.000 0.893 79 R HN 0.275 nan 8.270 nan 0.000 0.459 80 V N 2.303 122.251 119.914 0.057 0.000 2.405 80 V HA 0.032 4.152 4.120 0.000 0.000 0.264 80 V C 1.510 177.622 176.094 0.031 0.000 1.048 80 V CA 0.136 62.463 62.300 0.046 0.000 0.966 80 V CB 0.908 32.763 31.823 0.053 0.000 1.015 80 V HN 0.210 nan 8.190 nan 0.000 0.477 81 I N 3.585 124.136 120.570 -0.031 0.000 2.252 81 I HA 0.063 4.233 4.170 0.000 0.000 0.245 81 I C 1.114 177.160 176.117 -0.118 0.000 1.102 81 I CA 1.409 62.654 61.300 -0.091 0.000 1.385 81 I CB 0.046 37.920 38.000 -0.210 0.000 1.064 81 I HN 0.719 nan 8.210 nan 0.000 0.414 82 A N -0.117 122.623 122.820 -0.132 0.000 2.594 82 A HA 0.656 4.976 4.320 0.000 0.000 0.296 82 A C -1.353 176.285 177.584 0.089 0.000 1.061 82 A CA -0.496 51.508 52.037 -0.056 0.000 0.689 82 A CB 0.913 19.776 19.000 -0.228 0.000 1.280 82 A HN 0.485 nan 8.150 nan 0.000 0.406 83 H N -1.418 117.721 119.070 0.116 0.000 3.064 83 H HA 0.779 5.335 4.556 0.000 0.000 0.352 83 H C -0.153 175.291 175.328 0.194 0.000 1.260 83 H CA -0.106 56.034 56.048 0.153 0.000 1.160 83 H CB 0.828 30.628 29.762 0.063 0.000 1.879 83 H HN 0.921 nan 8.280 nan 0.000 0.544 84 T N -0.735 113.992 114.554 0.289 0.000 2.867 84 T HA 0.443 4.793 4.350 0.000 0.000 0.286 84 T C 0.154 175.028 174.700 0.291 0.000 1.022 84 T CA -1.124 61.093 62.100 0.194 0.000 0.933 84 T CB 0.810 69.807 68.868 0.214 0.000 1.280 84 T HN 0.670 nan 8.240 nan 0.000 0.566 85 K N -0.324 120.204 120.400 0.213 0.000 2.120 85 K HA 0.451 4.771 4.320 0.000 0.000 0.245 85 K C -0.492 176.250 176.600 0.237 0.000 1.024 85 K CA -0.864 55.554 56.287 0.218 0.000 0.906 85 K CB 0.236 32.826 32.500 0.149 0.000 1.051 85 K HN 0.360 nan 8.250 nan 0.000 0.491 86 L N 2.923 124.278 121.223 0.221 0.000 2.315 86 L HA 0.249 4.589 4.340 0.000 0.000 0.283 86 L C -0.594 176.407 176.870 0.218 0.000 1.089 86 L CA 0.197 55.189 54.840 0.254 0.000 0.833 86 L CB -0.158 42.057 42.059 0.260 0.000 1.170 86 L HN 0.456 nan 8.230 nan 0.000 0.442 87 I N 1.999 122.714 120.570 0.242 0.000 2.562 87 I HA 0.905 5.076 4.170 0.000 0.000 0.301 87 I C 0.506 176.749 176.117 0.210 0.000 1.003 87 I CA -0.557 60.863 61.300 0.200 0.000 1.127 87 I CB 1.682 39.803 38.000 0.202 0.000 1.304 87 I HN 0.560 nan 8.210 nan 0.000 0.446 88 G N 2.252 111.097 108.800 0.075 0.000 2.568 88 G HA2 0.504 4.465 3.960 0.000 0.000 0.293 88 G HA3 0.504 4.465 3.960 0.000 0.000 0.293 88 G C -0.439 174.217 174.900 -0.407 0.000 1.347 88 G CA -0.576 44.454 45.100 -0.116 0.000 1.039 88 G HN 0.918 nan 8.290 nan 0.000 0.523 89 S N -1.452 113.822 115.700 -0.711 0.000 2.560 89 S HA 0.414 4.884 4.470 0.000 0.000 0.284 89 S C 1.390 175.870 174.600 -0.201 0.000 1.327 89 S CA 0.581 58.420 58.200 -0.601 0.000 1.055 89 S CB 0.920 63.880 63.200 -0.401 0.000 0.868 89 S HN 2.412 nan 8.310 nan 0.000 0.506 90 G N 1.595 110.347 108.800 -0.081 0.000 2.205 90 G HA2 -0.243 3.718 3.960 0.000 0.000 0.261 90 G HA3 -0.243 3.718 3.960 0.000 0.000 0.261 90 G C -0.133 174.770 174.900 0.005 0.000 0.980 90 G CA 0.435 45.523 45.100 -0.020 0.000 0.632 90 G HN 0.809 nan 8.290 nan 0.000 0.533 91 E N -0.309 119.901 120.200 0.016 0.000 2.280 91 E HA 0.698 5.048 4.350 0.000 0.000 0.261 91 E C -0.045 176.600 176.600 0.075 0.000 1.088 91 E CA -0.601 55.824 56.400 0.041 0.000 0.915 91 E CB 1.150 30.878 29.700 0.048 0.000 1.141 91 E HN 0.174 nan 8.360 nan 0.000 0.433 92 K N 0.982 121.421 120.400 0.065 0.000 2.542 92 K HA 0.384 4.704 4.320 0.000 0.000 0.259 92 K C -2.220 174.410 176.600 0.049 0.000 0.932 92 K CA -0.455 55.868 56.287 0.059 0.000 0.820 92 K CB 1.923 34.441 32.500 0.031 0.000 1.345 92 K HN 0.394 nan 8.250 nan 0.000 0.432 93 D N 0.562 120.989 120.400 0.045 0.000 2.602 93 D HA 0.642 5.282 4.640 0.000 0.000 0.236 93 D C -1.523 174.772 176.300 -0.009 0.000 1.209 93 D CA -0.251 53.767 54.000 0.031 0.000 0.831 93 D CB 2.082 42.924 40.800 0.070 0.000 1.478 93 D HN 0.456 nan 8.370 nan 0.000 0.438 94 S N 0.248 115.930 115.700 -0.031 0.000 2.549 94 S HA 0.691 5.161 4.470 0.000 0.000 0.280 94 S C -1.472 173.091 174.600 -0.061 0.000 1.109 94 S CA -0.718 57.435 58.200 -0.078 0.000 0.905 94 S CB 1.915 65.055 63.200 -0.102 0.000 1.081 94 S HN 0.368 nan 8.310 nan 0.000 0.477 95 V N 2.217 122.086 119.914 -0.075 0.000 2.735 95 V HA 0.771 4.891 4.120 0.000 0.000 0.310 95 V C -1.005 175.083 176.094 -0.011 0.000 1.061 95 V CA -0.065 62.228 62.300 -0.010 0.000 0.913 95 V CB 2.210 34.074 31.823 0.068 0.000 1.005 95 V HN 0.951 nan 8.190 nan 0.000 0.428 96 T N 7.461 122.020 114.554 0.008 0.000 2.812 96 T HA 0.697 5.047 4.350 0.000 0.000 0.282 96 T C -0.870 173.865 174.700 0.059 0.000 0.990 96 T CA -0.111 61.948 62.100 -0.068 0.000 0.960 96 T CB 0.856 69.652 68.868 -0.121 0.000 0.948 96 T HN 0.625 nan 8.240 nan 0.000 0.438 97 F N -0.120 119.839 119.950 0.016 0.000 2.631 97 F HA 0.772 5.299 4.527 0.000 0.000 0.328 97 F C -0.369 175.455 175.800 0.040 0.000 1.067 97 F CA -1.613 56.407 58.000 0.034 0.000 0.969 97 F CB 0.720 39.758 39.000 0.063 0.000 1.332 97 F HN 0.229 nan 8.300 nan 0.000 0.490 98 D N 0.864 121.362 120.400 0.164 0.000 2.312 98 D HA 0.173 4.813 4.640 0.000 0.000 0.252 98 D C 0.942 177.316 176.300 0.124 0.000 1.150 98 D CA -0.029 54.015 54.000 0.074 0.000 0.870 98 D CB 1.933 42.786 40.800 0.088 0.000 1.153 98 D HN 0.454 nan 8.370 nan 0.000 0.457 99 V N 3.272 123.196 119.914 0.017 0.000 2.913 99 V HA -0.190 3.930 4.120 0.000 0.000 0.260 99 V C 2.200 178.331 176.094 0.062 0.000 1.098 99 V CA 1.910 64.235 62.300 0.041 0.000 1.121 99 V CB -0.521 31.296 31.823 -0.009 0.000 0.714 99 V HN 0.664 nan 8.190 nan 0.000 0.487 100 S N -0.557 115.179 115.700 0.059 0.000 2.561 100 S HA -0.058 4.412 4.470 0.000 0.000 0.225 100 S C 1.597 176.237 174.600 0.068 0.000 0.977 100 S CA 0.466 58.698 58.200 0.055 0.000 0.926 100 S CB -0.340 62.886 63.200 0.043 0.000 0.769 100 S HN 0.634 nan 8.310 nan 0.000 0.533 101 K N 0.623 121.076 120.400 0.089 0.000 2.487 101 K HA 0.269 4.590 4.320 0.000 0.000 0.192 101 K C -0.098 176.526 176.600 0.041 0.000 1.027 101 K CA 0.236 56.568 56.287 0.076 0.000 1.054 101 K CB -0.095 32.458 32.500 0.088 0.000 0.824 101 K HN 0.435 nan 8.250 nan 0.000 0.510 102 L N 2.104 123.340 121.223 0.022 0.000 2.329 102 L HA 0.341 4.681 4.340 0.000 0.000 0.279 102 L C -0.185 176.753 176.870 0.113 0.000 1.014 102 L CA -0.948 53.872 54.840 -0.033 0.000 0.814 102 L CB 1.467 43.416 42.059 -0.184 0.000 1.257 102 L HN -0.000 nan 8.230 nan 0.000 0.424 103 K N 1.065 121.614 120.400 0.248 0.000 2.295 103 K HA 0.507 4.827 4.320 0.000 0.000 0.239 103 K C -0.752 175.965 176.600 0.195 0.000 0.991 103 K CA -0.908 55.484 56.287 0.175 0.000 0.845 103 K CB 2.333 34.916 32.500 0.137 0.000 1.197 103 K HN 0.465 nan 8.250 nan 0.000 0.441 104 E N -0.141 120.129 120.200 0.117 0.000 2.373 104 E HA 0.198 4.548 4.350 0.000 0.000 0.267 104 E C 0.432 177.071 176.600 0.066 0.000 1.032 104 E CA 0.879 57.334 56.400 0.092 0.000 0.889 104 E CB 0.337 30.073 29.700 0.060 0.000 0.984 104 E HN 0.850 nan 8.360 nan 0.000 0.425 105 G N 3.476 112.304 108.800 0.047 0.000 2.176 105 G HA2 -0.323 3.637 3.960 0.000 0.000 0.253 105 G HA3 -0.323 3.637 3.960 0.000 0.000 0.253 105 G C 0.094 174.968 174.900 -0.042 0.000 0.979 105 G CA 0.453 45.557 45.100 0.007 0.000 0.641 105 G HN 0.588 nan 8.290 nan 0.000 0.530 106 E N 0.598 120.749 120.200 -0.083 0.000 2.166 106 E HA 0.542 4.892 4.350 0.000 0.000 0.275 106 E C 0.273 176.592 176.600 -0.468 0.000 0.941 106 E CA -0.632 55.596 56.400 -0.287 0.000 0.784 106 E CB 0.552 30.038 29.700 -0.356 0.000 1.115 106 E HN 0.430 nan 8.360 nan 0.000 0.399 107 Q N 2.828 122.394 119.800 -0.390 0.000 2.288 107 Q HA 0.210 4.550 4.340 0.000 0.000 0.258 107 Q C -1.165 174.553 176.000 -0.470 0.000 0.957 107 Q CA -0.059 55.568 55.803 -0.294 0.000 0.919 107 Q CB 0.822 29.475 28.738 -0.141 0.000 1.185 107 Q HN 0.462 nan 8.270 nan 0.000 0.408 108 Y N 0.991 121.308 120.300 0.027 0.000 2.528 108 Y HA 0.532 5.082 4.550 0.000 0.000 0.335 108 Y C 0.068 175.993 175.900 0.042 0.000 1.093 108 Y CA -1.049 57.070 58.100 0.032 0.000 1.134 108 Y CB 1.261 39.739 38.460 0.030 0.000 1.253 108 Y HN 0.407 nan 8.280 nan 0.000 0.478 109 M N 2.967 122.692 119.600 0.208 0.000 2.464 109 M HA 0.389 4.869 4.480 0.000 0.000 0.308 109 M C -1.201 175.177 176.300 0.129 0.000 1.127 109 M CA -1.183 54.199 55.300 0.136 0.000 0.913 109 M CB 1.551 34.246 32.600 0.157 0.000 1.689 109 M HN 0.627 nan 8.290 nan 0.000 0.445 110 F N 1.591 121.506 119.950 -0.058 0.000 2.507 110 F HA 0.978 5.505 4.527 0.000 0.000 0.327 110 F C -0.996 174.718 175.800 -0.143 0.000 1.068 110 F CA -1.195 56.470 58.000 -0.557 0.000 0.965 110 F CB 1.172 39.676 39.000 -0.828 0.000 1.192 110 F HN 0.521 nan 8.300 nan 0.000 0.476 111 F N -0.163 119.790 119.950 0.005 0.000 2.773 111 F HA 0.578 5.105 4.527 0.000 0.000 0.314 111 F C -1.523 174.446 175.800 0.282 0.000 1.160 111 F CA -1.913 56.190 58.000 0.172 0.000 0.920 111 F CB 0.519 39.523 39.000 0.007 0.000 1.323 111 F HN 0.856 nan 8.300 nan 0.000 0.457 112 C N 1.427 120.994 119.300 0.445 0.000 2.355 112 C HA 0.649 5.109 4.460 0.000 0.000 0.332 112 C C 1.352 176.554 174.990 0.353 0.000 1.255 112 C CA 0.603 59.836 59.018 0.358 0.000 1.792 112 C CB 0.669 28.545 27.740 0.226 0.000 2.300 112 C HN 1.064 nan 8.230 nan 0.000 0.515 113 T N 2.069 116.812 114.554 0.316 0.000 3.107 113 T HA 0.155 4.505 4.350 0.000 0.000 0.249 113 T C 0.314 175.039 174.700 0.041 0.000 1.096 113 T CA -0.160 62.072 62.100 0.220 0.000 1.012 113 T CB -0.344 68.666 68.868 0.238 0.000 0.977 113 T HN 0.629 nan 8.240 nan 0.000 0.527 114 F N 3.834 123.693 119.950 -0.150 0.000 2.608 114 F HA 0.307 4.835 4.527 0.000 0.000 0.380 114 F C -2.317 173.102 175.800 -0.636 0.000 1.083 114 F CA -2.395 55.272 58.000 -0.556 0.000 1.266 114 F CB 0.307 38.926 39.000 -0.635 0.000 1.076 114 F HN -0.031 nan 8.300 nan 0.000 0.574 115 P HA 0.097 nan 4.420 nan 0.000 0.260 115 P C 0.482 177.755 177.300 -0.045 0.000 1.172 115 P CA 1.953 64.824 63.100 -0.380 0.000 0.760 115 P CB 0.337 31.730 31.700 -0.512 0.000 0.773 116 G N 2.601 111.406 108.800 0.008 0.000 2.347 116 G HA2 -0.361 3.599 3.960 0.000 0.000 0.247 116 G HA3 -0.361 3.599 3.960 0.000 0.000 0.247 116 G C 1.172 176.192 174.900 0.200 0.000 1.037 116 G CA 0.331 45.493 45.100 0.103 0.000 0.622 116 G HN 0.674 nan 8.290 nan 0.000 0.521 117 H N 1.194 120.302 119.070 0.063 0.000 2.457 117 H HA -0.018 4.538 4.556 0.001 0.000 0.294 117 H C 2.861 178.172 175.328 -0.028 0.000 1.064 117 H CA 1.303 57.361 56.048 0.017 0.000 1.330 117 H CB 0.109 29.905 29.762 0.057 0.000 1.395 117 H HN 0.653 nan 8.280 nan 0.000 0.541 118 S N 0.691 116.455 115.700 0.108 0.000 2.507 118 S HA -0.012 4.458 4.470 0.000 0.000 0.235 118 S C 2.259 176.855 174.600 -0.006 0.000 0.988 118 S CA 0.441 58.671 58.200 0.050 0.000 0.944 118 S CB -0.022 63.180 63.200 0.003 0.000 0.762 118 S HN 0.428 nan 8.310 nan 0.000 0.526 119 A N 1.887 124.703 122.820 -0.007 0.000 1.933 119 A HA 0.148 4.468 4.320 0.000 0.000 0.218 119 A C 2.158 179.723 177.584 -0.032 0.000 1.175 119 A CA 1.335 53.358 52.037 -0.025 0.000 0.628 119 A CB -0.490 18.501 19.000 -0.015 0.000 0.814 119 A HN 0.574 nan 8.150 nan 0.000 0.444 120 L N -2.242 118.954 121.223 -0.044 0.000 2.500 120 L HA 0.265 4.605 4.340 0.000 0.000 0.219 120 L C 0.739 177.566 176.870 -0.071 0.000 1.057 120 L CA 0.005 54.809 54.840 -0.060 0.000 0.854 120 L CB -0.039 41.969 42.059 -0.085 0.000 1.078 120 L HN 0.241 nan 8.230 nan 0.000 0.480 121 M N 2.472 122.000 119.600 -0.119 0.000 2.852 121 M HA 0.223 4.703 4.480 0.000 0.000 0.321 121 M C -0.683 175.669 176.300 0.087 0.000 1.337 121 M CA 0.235 55.407 55.300 -0.213 0.000 1.406 121 M CB -0.088 32.143 32.600 -0.616 0.000 1.152 121 M HN 0.083 nan 8.290 nan 0.000 0.508 122 K N 0.056 120.531 120.400 0.125 0.000 2.555 122 K HA 0.971 5.291 4.320 0.000 0.000 0.279 122 K C -0.778 175.613 176.600 -0.348 0.000 0.986 122 K CA -1.142 55.128 56.287 -0.029 0.000 0.880 122 K CB 1.933 34.409 32.500 -0.040 0.000 1.474 122 K HN 0.338 nan 8.250 nan 0.000 0.433 123 G N -0.027 108.222 108.800 -0.918 0.000 2.559 123 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 123 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 123 G C -1.406 173.068 174.900 -0.709 0.000 1.424 123 G CA -0.548 43.973 45.100 -0.966 0.000 0.786 123 G HN 0.840 nan 8.290 nan 0.000 0.485 124 T N -1.622 112.822 114.554 -0.182 0.000 2.902 124 T HA 0.733 5.083 4.350 0.000 0.000 0.283 124 T C -0.351 174.521 174.700 0.288 0.000 1.009 124 T CA -0.623 61.506 62.100 0.049 0.000 1.051 124 T CB 1.815 70.717 68.868 0.056 0.000 0.999 124 T HN 0.879 nan 8.240 nan 0.000 0.474 125 L N 1.493 122.899 121.223 0.306 0.000 2.381 125 L HA 0.807 5.147 4.340 0.000 0.000 0.268 125 L C -0.680 176.347 176.870 0.262 0.000 0.997 125 L CA -0.287 54.735 54.840 0.304 0.000 0.818 125 L CB 2.423 44.670 42.059 0.314 0.000 1.310 125 L HN 0.939 nan 8.230 nan 0.000 0.416 126 T N 4.481 119.137 114.554 0.171 0.000 2.956 126 T HA 0.349 4.699 4.350 0.000 0.000 0.312 126 T C -1.640 173.113 174.700 0.089 0.000 1.151 126 T CA -0.493 61.712 62.100 0.175 0.000 1.024 126 T CB 1.332 70.272 68.868 0.121 0.000 1.140 126 T HN 0.522 nan 8.240 nan 0.000 0.473 127 L N 5.248 126.538 121.223 0.111 0.000 2.260 127 L HA 0.580 4.920 4.340 0.000 0.000 0.289 127 L C -0.284 176.616 176.870 0.049 0.000 1.057 127 L CA 0.004 54.871 54.840 0.046 0.000 0.811 127 L CB 0.351 42.450 42.059 0.068 0.000 1.184 127 L HN 0.742 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.414 120.400 0.024 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.303 56.287 0.026 0.000 0.838 128 K CB 0.000 32.515 32.500 0.026 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543