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 1e5z_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 0.000 177.524 177.584 -0.099 0.000 1.274 1 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 2 E N -1.842 118.315 120.200 -0.072 0.000 4.876 2 E HA -0.305 4.046 4.350 0.000 0.000 0.174 2 E C 0.531 177.116 176.600 -0.025 0.000 1.304 2 E CA 2.850 59.228 56.400 -0.037 0.000 2.277 2 E CB -1.985 27.698 29.700 -0.027 0.000 1.860 2 E HN 1.295 nan 8.360 nan 0.000 0.382 3 c N 2.390 120.923 118.600 -0.112 0.000 2.306 3 c HA 0.726 5.296 4.570 0.000 0.000 0.341 3 c C 0.026 173.664 174.090 -0.754 0.000 1.381 3 c CA 0.087 56.315 56.329 -0.169 0.000 1.784 3 c CB -1.664 40.792 42.510 -0.089 0.000 2.555 3 c HN 0.496 nan 8.230 nan 0.000 0.565 4 S N -0.883 114.385 115.700 -0.720 0.000 2.607 4 S HA 0.813 5.283 4.470 0.000 0.000 0.273 4 S C -1.286 172.987 174.600 -0.545 0.000 1.148 4 S CA -0.663 57.024 58.200 -0.856 0.000 0.833 4 S CB 1.903 64.813 63.200 -0.483 0.000 1.130 4 S HN 0.147 nan 8.310 nan 0.000 0.470 5 V N 0.642 120.275 119.914 -0.468 0.000 2.888 5 V HA 0.550 4.670 4.120 0.000 0.000 0.309 5 V C -1.999 173.930 176.094 -0.275 0.000 1.114 5 V CA -0.644 61.510 62.300 -0.244 0.000 0.940 5 V CB 2.168 33.935 31.823 -0.094 0.000 1.021 5 V HN 1.048 nan 8.190 nan 0.000 0.426 6 D N 5.932 126.215 120.400 -0.196 0.000 2.233 6 D HA 0.569 5.209 4.640 0.000 0.000 0.240 6 D C -0.573 175.629 176.300 -0.163 0.000 1.074 6 D CA 0.209 54.104 54.000 -0.175 0.000 0.838 6 D CB 2.030 42.761 40.800 -0.114 0.000 1.124 6 D HN 0.453 nan 8.370 nan 0.000 0.475 7 I N 1.560 122.015 120.570 -0.191 0.000 2.545 7 I HA 0.224 4.394 4.170 0.000 0.000 0.292 7 I C -0.134 175.963 176.117 -0.034 0.000 1.040 7 I CA -0.733 60.467 61.300 -0.167 0.000 1.068 7 I CB 2.060 39.831 38.000 -0.382 0.000 1.251 7 I HN -0.012 nan 8.210 nan 0.000 0.424 8 Q N 3.166 123.002 119.800 0.059 0.000 2.342 8 Q HA 0.662 5.002 4.340 0.000 0.000 0.267 8 Q C -0.369 175.755 176.000 0.208 0.000 1.038 8 Q CA -0.793 55.076 55.803 0.110 0.000 0.832 8 Q CB 2.810 31.588 28.738 0.067 0.000 1.323 8 Q HN 0.828 nan 8.270 nan 0.000 0.448 9 G N 1.686 110.561 108.800 0.125 0.000 2.470 9 G HA2 0.488 4.448 3.960 0.000 0.000 0.320 9 G HA3 0.488 4.448 3.960 0.000 0.000 0.320 9 G C -0.830 173.911 174.900 -0.265 0.000 1.245 9 G CA -0.408 44.593 45.100 -0.166 0.000 0.935 9 G HN 0.646 nan 8.290 nan 0.000 0.476 10 N N 0.146 118.686 118.700 -0.266 0.000 2.989 10 N HA 0.316 5.057 4.740 0.000 0.000 0.338 10 N C 0.047 175.528 175.510 -0.048 0.000 1.369 10 N CA -0.925 52.034 53.050 -0.151 0.000 0.794 10 N CB 0.813 39.267 38.487 -0.055 0.000 1.359 10 N HN 0.135 nan 8.380 nan 0.000 0.609 11 D N -0.901 119.512 120.400 0.021 0.000 2.363 11 D HA -0.029 4.611 4.640 0.000 0.000 0.220 11 D C 0.493 176.785 176.300 -0.014 0.000 0.994 11 D CA 0.706 54.732 54.000 0.044 0.000 0.890 11 D CB 0.058 40.895 40.800 0.063 0.000 0.906 11 D HN 0.426 nan 8.370 nan 0.000 0.530 12 Q N -0.375 119.398 119.800 -0.045 0.000 2.320 12 Q HA 0.137 4.478 4.340 0.000 0.000 0.201 12 Q C 0.903 176.827 176.000 -0.127 0.000 0.910 12 Q CA -0.261 55.502 55.803 -0.067 0.000 0.946 12 Q CB 0.298 29.006 28.738 -0.051 0.000 1.062 12 Q HN 0.308 nan 8.270 nan 0.000 0.503 13 M N 0.566 120.052 119.600 -0.191 0.000 2.427 13 M HA -0.265 4.215 4.480 0.000 0.000 0.204 13 M C -1.390 174.700 176.300 -0.351 0.000 0.413 13 M CA 0.727 55.815 55.300 -0.354 0.000 0.507 13 M CB -0.731 31.644 32.600 -0.375 0.000 1.823 13 M HN 0.186 nan 8.290 nan 0.000 0.859 14 Q N -0.104 119.500 119.800 -0.325 0.000 2.397 14 Q HA 0.635 4.975 4.340 0.000 0.000 0.275 14 Q C -1.098 174.769 176.000 -0.222 0.000 1.090 14 Q CA -0.827 54.837 55.803 -0.232 0.000 0.809 14 Q CB 1.766 30.451 28.738 -0.090 0.000 1.362 14 Q HN 0.277 nan 8.270 nan 0.000 0.431 15 F N 1.682 121.605 119.950 -0.045 0.000 2.378 15 F HA 0.157 4.684 4.527 0.000 0.000 0.325 15 F C 1.545 177.369 175.800 0.040 0.000 1.097 15 F CA -0.843 57.170 58.000 0.021 0.000 1.079 15 F CB 0.634 39.747 39.000 0.188 0.000 1.240 15 F HN 0.588 nan 8.300 nan 0.000 0.519 16 N N -0.559 118.300 118.700 0.265 0.000 2.398 16 N HA -0.037 4.704 4.740 0.000 0.000 0.188 16 N C -0.022 175.575 175.510 0.144 0.000 1.122 16 N CA 0.407 53.545 53.050 0.146 0.000 0.866 16 N CB 0.258 38.798 38.487 0.089 0.000 0.970 16 N HN 0.525 nan 8.380 nan 0.000 0.462 17 T N -0.726 113.954 114.554 0.210 0.000 2.894 17 T HA 0.421 4.772 4.350 0.000 0.000 0.309 17 T C -1.098 173.831 174.700 0.382 0.000 1.208 17 T CA -0.698 61.532 62.100 0.218 0.000 1.016 17 T CB 0.984 69.939 68.868 0.145 0.000 1.192 17 T HN 0.105 nan 8.240 nan 0.000 0.491 18 N N 0.985 119.877 118.700 0.320 0.000 2.194 18 N HA 0.569 5.310 4.740 0.000 0.000 0.231 18 N C -0.816 174.845 175.510 0.251 0.000 1.247 18 N CA -0.282 52.926 53.050 0.264 0.000 0.884 18 N CB 1.491 40.048 38.487 0.116 0.000 1.146 18 N HN 0.706 nan 8.380 nan 0.000 0.516 19 A N 0.772 123.816 122.820 0.372 0.000 2.488 19 A HA 0.648 4.968 4.320 0.000 0.000 0.295 19 A C -1.496 176.267 177.584 0.299 0.000 1.045 19 A CA -0.418 51.805 52.037 0.311 0.000 0.703 19 A CB 0.999 20.098 19.000 0.166 0.000 1.271 19 A HN 0.096 nan 8.150 nan 0.000 0.400 20 I N 1.594 122.350 120.570 0.310 0.000 2.498 20 I HA 0.476 4.646 4.170 0.000 0.000 0.290 20 I C -0.435 175.734 176.117 0.085 0.000 1.032 20 I CA -0.421 60.974 61.300 0.157 0.000 1.073 20 I CB 2.784 40.849 38.000 0.109 0.000 1.251 20 I HN 0.588 nan 8.210 nan 0.000 0.426 21 T N 5.223 119.790 114.554 0.021 0.000 2.786 21 T HA 0.443 4.793 4.350 0.000 0.000 0.283 21 T C -0.370 174.247 174.700 -0.138 0.000 0.992 21 T CA -0.457 61.632 62.100 -0.020 0.000 0.954 21 T CB 1.721 70.601 68.868 0.020 0.000 0.934 21 T HN 0.147 nan 8.240 nan 0.000 0.440 22 V N 3.794 123.566 119.914 -0.237 0.000 2.370 22 V HA 0.251 4.372 4.120 0.000 0.000 0.279 22 V C 0.411 176.420 176.094 -0.142 0.000 1.029 22 V CA -0.927 61.129 62.300 -0.408 0.000 0.870 22 V CB 1.437 32.902 31.823 -0.596 0.000 0.984 22 V HN 0.838 nan 8.190 nan 0.000 0.451 23 D N 3.884 124.252 120.400 -0.054 0.000 2.417 23 D HA 0.021 4.661 4.640 0.000 0.000 0.250 23 D C 1.150 177.446 176.300 -0.008 0.000 1.166 23 D CA 0.085 54.081 54.000 -0.006 0.000 0.881 23 D CB 1.047 41.863 40.800 0.027 0.000 1.164 23 D HN 0.587 nan 8.370 nan 0.000 0.467 24 K N 1.796 122.194 120.400 -0.002 0.000 2.189 24 K HA -0.225 4.096 4.320 0.000 0.000 0.207 24 K C 1.613 178.217 176.600 0.006 0.000 1.046 24 K CA 1.773 58.063 56.287 0.004 0.000 0.928 24 K CB 0.037 32.544 32.500 0.011 0.000 0.720 24 K HN 0.414 nan 8.250 nan 0.000 0.458 25 S N -0.583 115.122 115.700 0.008 0.000 2.607 25 S HA 0.012 4.482 4.470 0.000 0.000 0.224 25 S C 0.710 175.314 174.600 0.007 0.000 0.969 25 S CA -0.161 58.043 58.200 0.007 0.000 0.927 25 S CB -0.642 62.562 63.200 0.007 0.000 0.772 25 S HN 0.219 nan 8.310 nan 0.000 0.533 26 c N 2.510 121.118 118.600 0.014 0.000 2.593 26 c HA 0.433 5.004 4.570 0.000 0.000 0.409 26 c C 1.606 175.693 174.090 -0.005 0.000 1.304 26 c CA -0.519 55.819 56.329 0.016 0.000 2.007 26 c CB 0.696 43.251 42.510 0.075 0.000 2.614 26 c HN 0.448 nan 8.230 nan 0.000 0.585 27 K N 0.726 121.114 120.400 -0.020 0.000 2.186 27 K HA 0.014 4.334 4.320 0.000 0.000 0.202 27 K C 0.828 177.401 176.600 -0.045 0.000 1.052 27 K CA 1.040 57.313 56.287 -0.024 0.000 0.965 27 K CB 0.038 32.524 32.500 -0.023 0.000 0.746 27 K HN 0.902 nan 8.250 nan 0.000 0.457 28 Q N -1.596 118.159 119.800 -0.075 0.000 2.495 28 Q HA 0.527 4.867 4.340 0.000 0.000 0.287 28 Q C -1.315 174.581 176.000 -0.175 0.000 1.078 28 Q CA -1.042 54.676 55.803 -0.143 0.000 0.793 28 Q CB 1.718 30.378 28.738 -0.130 0.000 1.459 28 Q HN -0.063 nan 8.270 nan 0.000 0.422 29 F N 0.270 119.887 119.950 -0.555 0.000 2.581 29 F HA 0.558 5.085 4.527 0.000 0.000 0.311 29 F C -1.407 174.057 175.800 -0.560 0.000 1.113 29 F CA -0.222 57.432 58.000 -0.576 0.000 0.935 29 F CB 2.695 41.243 39.000 -0.754 0.000 1.232 29 F HN 0.641 nan 8.300 nan 0.000 0.445 30 T N 4.945 118.940 114.554 -0.931 0.000 2.829 30 T HA 0.604 4.954 4.350 0.000 0.000 0.280 30 T C -1.129 173.184 174.700 -0.644 0.000 0.999 30 T CA -0.583 61.167 62.100 -0.584 0.000 0.983 30 T CB 1.705 70.311 68.868 -0.437 0.000 0.968 30 T HN 0.337 nan 8.240 nan 0.000 0.446 31 V N 4.561 124.199 119.914 -0.460 0.000 2.384 31 V HA 0.399 4.520 4.120 0.000 0.000 0.287 31 V C -0.334 175.496 176.094 -0.439 0.000 1.020 31 V CA -0.972 60.966 62.300 -0.603 0.000 0.850 31 V CB 1.413 32.561 31.823 -1.125 0.000 0.987 31 V HN 0.785 nan 8.190 nan 0.000 0.436 32 N N 4.782 123.262 118.700 -0.366 0.000 2.469 32 N HA 0.425 5.165 4.740 0.000 0.000 0.253 32 N C -0.919 174.471 175.510 -0.199 0.000 0.970 32 N CA -0.410 52.500 53.050 -0.233 0.000 0.940 32 N CB 2.376 40.751 38.487 -0.187 0.000 1.128 32 N HN 0.487 nan 8.380 nan 0.000 0.503 33 L N 2.254 123.401 121.223 -0.127 0.000 2.309 33 L HA 0.534 4.874 4.340 0.000 0.000 0.282 33 L C -0.039 176.857 176.870 0.042 0.000 1.036 33 L CA -0.178 54.642 54.840 -0.034 0.000 0.806 33 L CB 1.186 43.280 42.059 0.058 0.000 1.220 33 L HN 0.543 nan 8.230 nan 0.000 0.429 34 S N 2.517 118.265 115.700 0.079 0.000 2.627 34 S HA 0.522 4.992 4.470 0.000 0.000 0.283 34 S C -1.057 173.659 174.600 0.193 0.000 1.127 34 S CA -0.734 57.535 58.200 0.115 0.000 0.863 34 S CB 1.456 64.695 63.200 0.066 0.000 1.121 34 S HN 0.755 nan 8.310 nan 0.000 0.479 35 H N 2.530 121.662 119.070 0.104 0.000 2.786 35 H HA 0.418 4.975 4.556 0.000 0.000 0.284 35 H C -2.303 173.074 175.328 0.081 0.000 1.104 35 H CA -2.175 53.951 56.048 0.130 0.000 1.339 35 H CB 1.675 31.511 29.762 0.123 0.000 1.427 35 H HN 0.475 nan 8.280 nan 0.000 0.497 36 P HA 0.037 nan 4.420 nan 0.000 0.242 36 P C 0.855 178.264 177.300 0.183 0.000 1.197 36 P CA 0.203 63.397 63.100 0.156 0.000 0.765 36 P CB 0.451 32.204 31.700 0.088 0.000 0.936 37 G N 0.692 109.698 108.800 0.344 0.000 2.508 37 G HA2 0.087 4.047 3.960 0.000 0.000 0.278 37 G HA3 0.087 4.047 3.960 0.000 0.000 0.278 37 G C 0.727 175.700 174.900 0.121 0.000 1.389 37 G CA -0.311 44.932 45.100 0.239 0.000 1.050 37 G HN 0.031 nan 8.290 nan 0.000 0.522 38 N N -1.464 117.279 118.700 0.071 0.000 2.273 38 N HA 0.124 4.865 4.740 0.000 0.000 0.192 38 N C 0.514 176.008 175.510 -0.026 0.000 1.132 38 N CA -0.055 53.001 53.050 0.010 0.000 0.887 38 N CB 0.516 39.013 38.487 0.017 0.000 1.048 38 N HN 0.235 nan 8.380 nan 0.000 0.490 39 L N 3.162 124.374 121.223 -0.018 0.000 2.395 39 L HA 0.304 4.644 4.340 0.000 0.000 0.269 39 L C -1.839 174.959 176.870 -0.120 0.000 1.133 39 L CA -1.536 53.278 54.840 -0.043 0.000 0.812 39 L CB 0.638 42.694 42.059 -0.005 0.000 1.125 39 L HN -0.093 nan 8.230 nan 0.000 0.452 40 P HA -0.006 nan 4.420 nan 0.000 0.272 40 P C -0.167 177.079 177.300 -0.089 0.000 1.230 40 P CA -0.399 62.651 63.100 -0.083 0.000 0.788 40 P CB 0.947 32.630 31.700 -0.029 0.000 0.949 41 K N 1.906 122.266 120.400 -0.067 0.000 2.209 41 K HA -0.173 4.147 4.320 0.000 0.000 0.204 41 K C 1.552 178.227 176.600 0.125 0.000 1.048 41 K CA 1.630 57.910 56.287 -0.011 0.000 0.940 41 K CB -0.257 32.261 32.500 0.030 0.000 0.729 41 K HN 0.450 nan 8.250 nan 0.000 0.451 42 N N -0.232 118.550 118.700 0.136 0.000 2.515 42 N HA -0.087 4.653 4.740 0.000 0.000 0.185 42 N C 1.189 176.888 175.510 0.315 0.000 1.109 42 N CA 0.801 53.996 53.050 0.241 0.000 0.903 42 N CB 0.278 38.849 38.487 0.141 0.000 0.969 42 N HN 0.055 nan 8.380 nan 0.000 0.450 43 V N -0.832 119.177 119.914 0.158 0.000 3.219 43 V HA 0.286 4.406 4.120 0.000 0.000 0.240 43 V C 0.533 176.534 176.094 -0.154 0.000 1.222 43 V CA 0.503 62.873 62.300 0.117 0.000 1.181 43 V CB 0.102 31.960 31.823 0.058 0.000 0.941 43 V HN 0.267 nan 8.190 nan 0.000 0.471 44 M N 0.995 120.390 119.600 -0.342 0.000 3.731 44 M HA 0.545 5.025 4.480 0.000 0.000 0.442 44 M C 0.118 176.055 176.300 -0.605 0.000 1.776 44 M CA -0.373 54.635 55.300 -0.485 0.000 0.646 44 M CB 0.338 32.842 32.600 -0.160 0.000 1.439 44 M HN 0.134 nan 8.290 nan 0.000 0.523 45 G N 0.505 108.842 108.800 -0.772 0.000 2.467 45 G HA2 0.493 4.453 3.960 0.000 0.000 0.257 45 G HA3 0.493 4.453 3.960 0.000 0.000 0.257 45 G C -0.902 173.821 174.900 -0.295 0.000 1.227 45 G CA -0.092 44.826 45.100 -0.304 0.000 0.835 45 G HN 0.597 nan 8.290 nan 0.000 0.556 46 H N -0.298 118.912 119.070 0.234 0.000 2.768 46 H HA 0.389 4.945 4.556 0.000 0.000 0.371 46 H C 0.033 175.548 175.328 0.313 0.000 1.151 46 H CA -0.725 55.472 56.048 0.248 0.000 1.165 46 H CB 2.125 31.985 29.762 0.163 0.000 1.722 46 H HN 0.805 nan 8.280 nan 0.000 0.543 47 N N -0.126 118.865 118.700 0.485 0.000 2.831 47 N HA 0.346 5.087 4.740 0.000 0.000 0.276 47 N C -1.484 174.347 175.510 0.536 0.000 1.416 47 N CA -0.945 52.368 53.050 0.439 0.000 0.799 47 N CB 2.629 41.330 38.487 0.355 0.000 1.554 47 N HN 0.431 nan 8.380 nan 0.000 0.541 48 W N 1.506 122.951 121.300 0.242 0.000 2.554 48 W HA 0.587 5.247 4.660 0.000 0.000 0.324 48 W C -2.050 174.490 176.519 0.035 0.000 1.018 48 W CA -0.381 57.061 57.345 0.161 0.000 1.243 48 W CB 1.151 30.619 29.460 0.013 0.000 1.345 48 W HN 0.325 nan 8.180 nan 0.000 0.441 49 V N 7.568 127.149 119.914 -0.555 0.000 2.656 49 V HA 0.491 4.611 4.120 0.000 0.000 0.307 49 V C -0.947 174.401 176.094 -1.244 0.000 1.051 49 V CA -1.032 60.850 62.300 -0.696 0.000 0.893 49 V CB 1.455 32.911 31.823 -0.612 0.000 0.999 49 V HN 0.437 nan 8.190 nan 0.000 0.426 50 L N 4.721 125.430 121.223 -0.856 0.000 2.329 50 L HA 0.942 5.282 4.340 0.000 0.000 0.279 50 L C 0.036 176.755 176.870 -0.251 0.000 1.014 50 L CA 0.606 55.051 54.840 -0.658 0.000 0.814 50 L CB 1.833 43.506 42.059 -0.644 0.000 1.257 50 L HN 0.969 nan 8.230 nan 0.000 0.424 51 S N 0.932 116.640 115.700 0.014 0.000 2.672 51 S HA 0.686 5.156 4.470 0.000 0.000 0.271 51 S C -0.405 174.357 174.600 0.271 0.000 1.171 51 S CA -0.216 58.084 58.200 0.167 0.000 0.817 51 S CB 0.867 64.225 63.200 0.262 0.000 1.150 51 S HN 0.875 nan 8.310 nan 0.000 0.478 52 T N -1.187 113.497 114.554 0.216 0.000 2.828 52 T HA 0.633 4.983 4.350 0.000 0.000 0.290 52 T C 1.631 176.359 174.700 0.047 0.000 1.019 52 T CA -0.210 61.947 62.100 0.095 0.000 1.031 52 T CB 0.509 69.363 68.868 -0.024 0.000 1.001 52 T HN 1.350 nan 8.240 nan 0.000 0.531 53 A N 1.324 124.126 122.820 -0.030 0.000 1.902 53 A HA 0.150 4.470 4.320 0.000 0.000 0.217 53 A C 2.638 180.186 177.584 -0.061 0.000 1.181 53 A CA 1.759 53.770 52.037 -0.043 0.000 0.623 53 A CB -1.532 17.427 19.000 -0.068 0.000 0.818 53 A HN 1.262 nan 8.150 nan 0.000 0.443 54 A N -0.614 122.170 122.820 -0.059 0.000 2.019 54 A HA -0.136 4.185 4.320 0.000 0.000 0.219 54 A C 1.586 179.142 177.584 -0.047 0.000 1.164 54 A CA 1.803 53.808 52.037 -0.054 0.000 0.644 54 A CB -0.346 18.626 19.000 -0.047 0.000 0.805 54 A HN 0.435 nan 8.150 nan 0.000 0.449 55 D N -1.395 118.990 120.400 -0.026 0.000 2.354 55 D HA 0.038 4.678 4.640 0.000 0.000 0.209 55 D C 1.691 177.965 176.300 -0.044 0.000 1.015 55 D CA 0.378 54.370 54.000 -0.013 0.000 0.867 55 D CB -0.085 40.733 40.800 0.031 0.000 0.933 55 D HN 0.548 nan 8.370 nan 0.000 0.520 56 M N 0.370 119.903 119.600 -0.112 0.000 2.082 56 M HA -0.308 4.173 4.480 0.000 0.000 0.258 56 M C 2.077 178.153 176.300 -0.374 0.000 1.069 56 M CA 1.688 56.774 55.300 -0.358 0.000 1.102 56 M CB 0.145 32.429 32.600 -0.525 0.000 1.336 56 M HN -0.181 nan 8.290 nan 0.000 0.404 57 Q N 0.051 119.706 119.800 -0.241 0.000 2.084 57 Q HA -0.084 4.257 4.340 0.000 0.000 0.202 57 Q C 1.855 177.781 176.000 -0.123 0.000 0.978 57 Q CA 2.353 58.045 55.803 -0.184 0.000 0.844 57 Q CB -0.812 27.848 28.738 -0.129 0.000 0.898 57 Q HN 0.681 nan 8.270 nan 0.000 0.426 58 G N -0.928 107.821 108.800 -0.084 0.000 2.403 58 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 58 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 58 G C 1.427 176.311 174.900 -0.026 0.000 1.154 58 G CA 0.832 45.905 45.100 -0.045 0.000 0.784 58 G HN 0.294 nan 8.290 nan 0.000 0.538 59 V N 0.567 120.475 119.914 -0.011 0.000 2.295 59 V HA -0.175 3.945 4.120 0.000 0.000 0.246 59 V C 3.013 179.139 176.094 0.055 0.000 1.049 59 V CA 1.509 63.845 62.300 0.060 0.000 1.024 59 V CB -0.478 31.463 31.823 0.197 0.000 0.648 59 V HN 0.232 nan 8.190 nan 0.000 0.447 60 V N -0.079 119.818 119.914 -0.027 0.000 2.287 60 V HA -0.290 3.830 4.120 0.000 0.000 0.248 60 V C 2.576 178.656 176.094 -0.024 0.000 1.053 60 V CA 2.734 65.018 62.300 -0.026 0.000 1.027 60 V CB -0.922 30.809 31.823 -0.153 0.000 0.646 60 V HN 0.631 nan 8.190 nan 0.000 0.447 61 T N -0.654 113.875 114.554 -0.042 0.000 2.777 61 T HA -0.154 4.196 4.350 0.000 0.000 0.266 61 T C 1.601 176.295 174.700 -0.010 0.000 1.040 61 T CA 1.542 63.623 62.100 -0.032 0.000 1.141 61 T CB -0.314 68.531 68.868 -0.039 0.000 0.868 61 T HN 0.468 nan 8.240 nan 0.000 0.444 62 D N 0.774 121.174 120.400 -0.000 0.000 2.183 62 D HA 0.044 4.685 4.640 0.000 0.000 0.203 62 D C 2.328 178.644 176.300 0.027 0.000 0.969 62 D CA 0.833 54.838 54.000 0.009 0.000 0.842 62 D CB -0.675 40.129 40.800 0.007 0.000 0.957 62 D HN 0.454 nan 8.370 nan 0.000 0.484 63 G N 1.085 109.912 108.800 0.046 0.000 2.421 63 G HA2 -0.278 3.683 3.960 0.000 0.000 0.216 63 G HA3 -0.278 3.683 3.960 0.000 0.000 0.216 63 G C 1.564 176.555 174.900 0.150 0.000 1.171 63 G CA 0.738 45.891 45.100 0.088 0.000 0.775 63 G HN 0.206 nan 8.290 nan 0.000 0.543 64 M N 0.905 120.557 119.600 0.086 0.000 2.106 64 M HA -0.106 4.374 4.480 0.000 0.000 0.259 64 M C 2.728 179.100 176.300 0.119 0.000 1.068 64 M CA 2.010 57.350 55.300 0.065 0.000 1.100 64 M CB -0.146 32.427 32.600 -0.045 0.000 1.351 64 M HN 0.291 nan 8.290 nan 0.000 0.404 65 A N -0.761 122.092 122.820 0.055 0.000 1.930 65 A HA -0.117 4.203 4.320 0.000 0.000 0.217 65 A C 2.071 179.665 177.584 0.017 0.000 1.175 65 A CA 2.012 54.067 52.037 0.029 0.000 0.627 65 A CB -0.800 18.206 19.000 0.009 0.000 0.815 65 A HN 0.621 nan 8.150 nan 0.000 0.443 66 S N -1.056 114.652 115.700 0.014 0.000 2.423 66 S HA 0.330 4.800 4.470 0.000 0.000 0.231 66 S C 1.204 175.730 174.600 -0.124 0.000 1.014 66 S CA 0.851 59.027 58.200 -0.041 0.000 0.965 66 S CB -0.617 62.559 63.200 -0.040 0.000 0.785 66 S HN 1.753 nan 8.310 nan 0.000 0.495 67 G N 0.608 109.297 108.800 -0.186 0.000 2.756 67 G HA2 -0.144 3.816 3.960 0.000 0.000 0.678 67 G HA3 -0.144 3.816 3.960 0.000 0.000 0.678 67 G C 0.088 174.366 174.900 -1.038 0.000 1.349 67 G CA -0.250 44.570 45.100 -0.466 0.000 0.847 67 G HN 0.298 nan 8.290 nan 0.000 0.548 68 L N 0.045 120.630 121.223 -1.063 0.000 2.079 68 L HA 0.045 4.385 4.340 0.000 0.000 0.210 68 L C 2.241 178.866 176.870 -0.409 0.000 1.081 68 L CA 3.116 57.439 54.840 -0.862 0.000 0.752 68 L CB -0.600 41.270 42.059 -0.316 0.000 0.896 68 L HN 0.797 nan 8.230 nan 0.000 0.433 69 D N -0.766 119.464 120.400 -0.282 0.000 2.218 69 D HA -0.163 4.477 4.640 0.000 0.000 0.204 69 D C 1.219 177.438 176.300 -0.134 0.000 0.976 69 D CA 1.019 54.926 54.000 -0.155 0.000 0.853 69 D CB 0.117 40.849 40.800 -0.113 0.000 0.939 69 D HN 0.183 nan 8.370 nan 0.000 0.481 70 K N 0.604 120.896 120.400 -0.181 0.000 2.493 70 K HA 0.106 4.426 4.320 0.000 0.000 0.207 70 K C -0.285 176.253 176.600 -0.104 0.000 1.033 70 K CA -0.129 56.090 56.287 -0.114 0.000 1.161 70 K CB 0.368 32.807 32.500 -0.103 0.000 0.873 70 K HN -0.002 nan 8.250 nan 0.000 0.491 71 D N 0.401 120.726 120.400 -0.126 0.000 2.837 71 D HA -0.218 4.422 4.640 0.000 0.000 0.230 71 D C -0.722 175.612 176.300 0.056 0.000 1.152 71 D CA 0.605 54.596 54.000 -0.016 0.000 0.736 71 D CB -1.809 39.036 40.800 0.075 0.000 1.084 71 D HN 0.315 nan 8.370 nan 0.000 0.429 72 Y N -2.642 117.644 120.300 -0.024 0.000 3.225 72 Y HA -0.278 4.273 4.550 0.001 0.000 0.211 72 Y C 0.501 176.384 175.900 -0.029 0.000 1.223 72 Y CA 0.622 58.691 58.100 -0.051 0.000 1.284 72 Y CB -1.476 36.931 38.460 -0.088 0.000 1.367 72 Y HN 0.351 nan 8.280 nan 0.000 0.566 73 L N -0.011 121.234 121.223 0.037 0.000 2.408 73 L HA 0.366 4.707 4.340 0.000 0.000 0.268 73 L C 0.211 177.060 176.870 -0.036 0.000 0.986 73 L CA -1.195 53.637 54.840 -0.014 0.000 0.820 73 L CB 2.139 44.118 42.059 -0.133 0.000 1.303 73 L HN 0.030 nan 8.230 nan 0.000 0.411 74 K N 3.668 124.054 120.400 -0.023 0.000 2.412 74 K HA 0.214 4.535 4.320 0.000 0.000 0.281 74 K C -2.312 174.266 176.600 -0.036 0.000 1.027 74 K CA -1.168 55.106 56.287 -0.022 0.000 0.989 74 K CB 0.768 33.263 32.500 -0.007 0.000 0.935 74 K HN 0.170 nan 8.250 nan 0.000 0.475 75 P HA -0.022 nan 4.420 nan 0.000 0.264 75 P C -1.028 176.268 177.300 -0.005 0.000 1.193 75 P CA 0.344 63.434 63.100 -0.017 0.000 0.763 75 P CB 0.432 32.127 31.700 -0.010 0.000 0.810 76 D N -0.566 119.838 120.400 0.007 0.000 3.039 76 D HA -0.192 4.448 4.640 0.000 0.000 0.222 76 D C 0.074 176.384 176.300 0.017 0.000 1.179 76 D CA 1.020 55.033 54.000 0.021 0.000 0.880 76 D CB -1.045 39.768 40.800 0.022 0.000 1.115 76 D HN 0.483 nan 8.370 nan 0.000 0.416 77 D N 0.693 121.095 120.400 0.003 0.000 2.502 77 D HA -0.014 4.626 4.640 0.000 0.000 0.249 77 D C 1.276 177.590 176.300 0.022 0.000 1.188 77 D CA 0.883 54.887 54.000 0.008 0.000 0.890 77 D CB 0.668 41.466 40.800 -0.003 0.000 1.140 77 D HN 0.216 nan 8.370 nan 0.000 0.505 78 S N 3.798 119.513 115.700 0.025 0.000 2.515 78 S HA -0.088 4.382 4.470 0.000 0.000 0.231 78 S C 1.574 176.196 174.600 0.037 0.000 0.987 78 S CA 0.305 58.524 58.200 0.032 0.000 0.936 78 S CB 0.061 63.279 63.200 0.028 0.000 0.766 78 S HN 0.520 nan 8.310 nan 0.000 0.528 79 R N 0.648 121.170 120.500 0.038 0.000 2.236 79 R HA 0.197 4.537 4.340 0.000 0.000 0.208 79 R C -0.201 176.132 176.300 0.056 0.000 1.036 79 R CA 0.241 56.371 56.100 0.050 0.000 1.001 79 R CB -0.133 30.198 30.300 0.052 0.000 0.896 79 R HN 0.275 nan 8.270 nan 0.000 0.464 80 V N 2.096 122.036 119.914 0.043 0.000 2.405 80 V HA 0.042 4.162 4.120 0.000 0.000 0.264 80 V C 1.451 177.554 176.094 0.015 0.000 1.048 80 V CA 0.122 62.437 62.300 0.026 0.000 0.966 80 V CB 1.024 32.859 31.823 0.020 0.000 1.015 80 V HN 0.194 nan 8.190 nan 0.000 0.477 81 I N 3.686 124.228 120.570 -0.047 0.000 2.286 81 I HA 0.113 4.283 4.170 0.000 0.000 0.245 81 I C 1.106 177.137 176.117 -0.144 0.000 1.104 81 I CA 1.369 62.604 61.300 -0.108 0.000 1.397 81 I CB 0.084 37.952 38.000 -0.221 0.000 1.072 81 I HN 0.716 nan 8.210 nan 0.000 0.417 82 A N -0.317 122.399 122.820 -0.173 0.000 2.605 82 A HA 0.675 4.995 4.320 0.000 0.000 0.294 82 A C -1.328 176.290 177.584 0.056 0.000 1.062 82 A CA -0.470 51.506 52.037 -0.102 0.000 0.682 82 A CB 0.920 19.701 19.000 -0.366 0.000 1.278 82 A HN 0.483 nan 8.150 nan 0.000 0.410 83 H N -1.526 117.597 119.070 0.090 0.000 3.014 83 H HA 0.801 5.357 4.556 0.000 0.000 0.337 83 H C -0.254 175.191 175.328 0.195 0.000 1.320 83 H CA -0.140 55.992 56.048 0.139 0.000 1.128 83 H CB 0.944 30.733 29.762 0.044 0.000 1.862 83 H HN 0.935 nan 8.280 nan 0.000 0.536 84 T N -1.124 113.585 114.554 0.259 0.000 2.910 84 T HA 0.488 4.838 4.350 0.000 0.000 0.279 84 T C 0.126 174.994 174.700 0.281 0.000 0.989 84 T CA -1.174 61.028 62.100 0.170 0.000 0.968 84 T CB 1.144 70.138 68.868 0.210 0.000 1.135 84 T HN 0.648 nan 8.240 nan 0.000 0.562 85 K N -0.270 120.252 120.400 0.203 0.000 2.149 85 K HA 0.443 4.763 4.320 0.000 0.000 0.245 85 K C -0.369 176.372 176.600 0.236 0.000 1.024 85 K CA -0.719 55.697 56.287 0.214 0.000 0.899 85 K CB 0.179 32.764 32.500 0.143 0.000 1.038 85 K HN 0.427 nan 8.250 nan 0.000 0.496 86 L N 3.122 124.479 121.223 0.223 0.000 2.319 86 L HA 0.315 4.656 4.340 0.000 0.000 0.280 86 L C -0.639 176.350 176.870 0.197 0.000 1.099 86 L CA 0.220 55.210 54.840 0.250 0.000 0.828 86 L CB 0.114 42.332 42.059 0.266 0.000 1.150 86 L HN 0.460 nan 8.230 nan 0.000 0.442 87 I N 1.832 122.527 120.570 0.209 0.000 2.603 87 I HA 0.899 5.070 4.170 0.000 0.000 0.300 87 I C 0.324 176.509 176.117 0.113 0.000 1.017 87 I CA -0.654 60.737 61.300 0.153 0.000 1.098 87 I CB 1.817 39.920 38.000 0.172 0.000 1.279 87 I HN 0.595 nan 8.210 nan 0.000 0.437 88 G N 1.790 110.576 108.800 -0.024 0.000 2.613 88 G HA2 0.380 4.340 3.960 0.000 0.000 0.303 88 G HA3 0.380 4.340 3.960 0.000 0.000 0.303 88 G C -0.532 174.090 174.900 -0.464 0.000 1.312 88 G CA -0.771 44.182 45.100 -0.244 0.000 1.036 88 G HN 0.813 nan 8.290 nan 0.000 0.513 89 S N -1.006 114.275 115.700 -0.698 0.000 2.702 89 S HA 0.319 4.790 4.470 0.000 0.000 0.314 89 S C 1.718 176.214 174.600 -0.174 0.000 1.244 89 S CA 1.425 59.321 58.200 -0.508 0.000 1.058 89 S CB -0.490 62.530 63.200 -0.299 0.000 0.783 89 S HN 2.412 nan 8.310 nan 0.000 0.503 90 G N 3.516 112.288 108.800 -0.047 0.000 2.184 90 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 90 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 90 G C -0.060 174.850 174.900 0.016 0.000 0.975 90 G CA 0.623 45.726 45.100 0.005 0.000 0.642 90 G HN 0.762 nan 8.290 nan 0.000 0.536 91 E N -0.305 119.906 120.200 0.019 0.000 2.280 91 E HA 0.679 5.030 4.350 0.000 0.000 0.261 91 E C 0.017 176.661 176.600 0.073 0.000 1.088 91 E CA -0.540 55.882 56.400 0.037 0.000 0.915 91 E CB 1.297 31.017 29.700 0.032 0.000 1.141 91 E HN 0.263 nan 8.360 nan 0.000 0.433 92 K N 0.666 121.101 120.400 0.059 0.000 2.532 92 K HA 0.379 4.700 4.320 0.000 0.000 0.265 92 K C -2.093 174.534 176.600 0.044 0.000 0.948 92 K CA -0.478 55.842 56.287 0.055 0.000 0.842 92 K CB 2.042 34.557 32.500 0.026 0.000 1.392 92 K HN 0.399 nan 8.250 nan 0.000 0.436 93 D N 0.241 120.663 120.400 0.037 0.000 2.655 93 D HA 0.513 5.153 4.640 0.000 0.000 0.229 93 D C -1.706 174.585 176.300 -0.015 0.000 1.229 93 D CA -0.236 53.778 54.000 0.024 0.000 0.807 93 D CB 2.304 43.141 40.800 0.060 0.000 1.514 93 D HN 0.441 nan 8.370 nan 0.000 0.444 94 S N 0.291 115.969 115.700 -0.037 0.000 2.548 94 S HA 0.734 5.204 4.470 0.000 0.000 0.286 94 S C -1.443 173.118 174.600 -0.066 0.000 1.098 94 S CA -0.748 57.402 58.200 -0.084 0.000 0.930 94 S CB 1.966 65.106 63.200 -0.101 0.000 1.070 94 S HN 0.394 nan 8.310 nan 0.000 0.480 95 V N 2.341 122.209 119.914 -0.076 0.000 2.638 95 V HA 0.698 4.819 4.120 0.000 0.000 0.306 95 V C -1.007 175.092 176.094 0.009 0.000 1.052 95 V CA -0.076 62.221 62.300 -0.006 0.000 0.885 95 V CB 2.012 33.876 31.823 0.067 0.000 0.999 95 V HN 0.939 nan 8.190 nan 0.000 0.424 96 T N 8.101 122.664 114.554 0.016 0.000 2.797 96 T HA 0.724 5.075 4.350 0.000 0.000 0.279 96 T C -0.763 173.994 174.700 0.094 0.000 0.991 96 T CA -0.079 61.998 62.100 -0.038 0.000 0.979 96 T CB 0.838 69.649 68.868 -0.096 0.000 0.943 96 T HN 0.672 nan 8.240 nan 0.000 0.444 97 F N -0.304 119.658 119.950 0.020 0.000 2.620 97 F HA 0.649 5.177 4.527 0.000 0.000 0.320 97 F C -0.400 175.427 175.800 0.045 0.000 1.069 97 F CA -1.546 56.478 58.000 0.039 0.000 0.953 97 F CB 0.933 39.973 39.000 0.068 0.000 1.322 97 F HN 0.258 nan 8.300 nan 0.000 0.479 98 D N 1.299 121.810 120.400 0.184 0.000 2.348 98 D HA 0.133 4.773 4.640 0.000 0.000 0.253 98 D C 1.068 177.442 176.300 0.124 0.000 1.161 98 D CA 0.202 54.255 54.000 0.088 0.000 0.876 98 D CB 2.080 42.938 40.800 0.097 0.000 1.160 98 D HN 0.506 nan 8.370 nan 0.000 0.459 99 V N 3.328 123.251 119.914 0.015 0.000 2.759 99 V HA -0.223 3.897 4.120 0.000 0.000 0.256 99 V C 2.406 178.536 176.094 0.060 0.000 1.080 99 V CA 1.848 64.164 62.300 0.028 0.000 1.101 99 V CB -0.379 31.430 31.823 -0.023 0.000 0.698 99 V HN 0.645 nan 8.190 nan 0.000 0.477 100 S N -0.083 115.651 115.700 0.057 0.000 2.469 100 S HA -0.195 4.275 4.470 0.000 0.000 0.238 100 S C 1.735 176.377 174.600 0.069 0.000 0.998 100 S CA 1.043 59.276 58.200 0.055 0.000 0.957 100 S CB -0.447 62.781 63.200 0.046 0.000 0.764 100 S HN 0.646 nan 8.310 nan 0.000 0.514 101 K N 0.460 120.915 120.400 0.090 0.000 2.504 101 K HA 0.222 4.542 4.320 0.000 0.000 0.195 101 K C 0.195 176.827 176.600 0.053 0.000 1.036 101 K CA 0.304 56.640 56.287 0.083 0.000 0.984 101 K CB -0.211 32.351 32.500 0.103 0.000 0.788 101 K HN 0.454 nan 8.250 nan 0.000 0.488 102 L N 1.431 122.676 121.223 0.037 0.000 2.334 102 L HA 0.349 4.690 4.340 0.000 0.000 0.270 102 L C -0.219 176.732 176.870 0.134 0.000 1.018 102 L CA -0.951 53.888 54.840 -0.003 0.000 0.811 102 L CB 1.410 43.392 42.059 -0.128 0.000 1.271 102 L HN -0.030 nan 8.230 nan 0.000 0.443 103 K N 0.127 120.686 120.400 0.266 0.000 2.477 103 K HA 0.483 4.803 4.320 0.000 0.000 0.255 103 K C -1.152 175.563 176.600 0.192 0.000 0.952 103 K CA -0.906 55.489 56.287 0.179 0.000 0.826 103 K CB 2.488 35.073 32.500 0.142 0.000 1.331 103 K HN 0.464 nan 8.250 nan 0.000 0.437 104 E N 0.262 120.530 120.200 0.114 0.000 2.338 104 E HA 0.259 4.609 4.350 0.000 0.000 0.272 104 E C 0.480 177.115 176.600 0.059 0.000 1.029 104 E CA 1.008 57.462 56.400 0.090 0.000 0.872 104 E CB 0.530 30.266 29.700 0.060 0.000 1.015 104 E HN 0.866 nan 8.360 nan 0.000 0.417 105 G N 3.719 112.543 108.800 0.039 0.000 2.254 105 G HA2 -0.291 3.669 3.960 0.000 0.000 0.225 105 G HA3 -0.291 3.669 3.960 0.000 0.000 0.225 105 G C 0.226 175.097 174.900 -0.050 0.000 1.003 105 G CA 0.249 45.349 45.100 0.001 0.000 0.622 105 G HN 0.593 nan 8.290 nan 0.000 0.507 106 E N 0.753 120.897 120.200 -0.094 0.000 2.266 106 E HA 0.582 4.932 4.350 0.000 0.000 0.277 106 E C 0.075 176.387 176.600 -0.479 0.000 1.018 106 E CA -0.526 55.691 56.400 -0.305 0.000 0.840 106 E CB 0.598 30.056 29.700 -0.404 0.000 1.082 106 E HN 0.321 nan 8.360 nan 0.000 0.395 107 Q N 2.921 122.455 119.800 -0.444 0.000 2.296 107 Q HA 0.220 4.560 4.340 0.000 0.000 0.257 107 Q C -1.609 174.124 176.000 -0.446 0.000 0.942 107 Q CA -0.404 55.216 55.803 -0.305 0.000 0.939 107 Q CB 0.566 29.206 28.738 -0.163 0.000 1.198 107 Q HN 0.466 nan 8.270 nan 0.000 0.429 108 Y N 2.156 122.476 120.300 0.033 0.000 2.487 108 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 108 Y C 0.020 175.953 175.900 0.055 0.000 1.076 108 Y CA -0.965 57.161 58.100 0.044 0.000 1.115 108 Y CB 1.531 40.022 38.460 0.051 0.000 1.235 108 Y HN 0.446 nan 8.280 nan 0.000 0.468 109 M N 3.425 123.166 119.600 0.235 0.000 2.464 109 M HA 0.390 4.871 4.480 0.000 0.000 0.308 109 M C -1.129 175.287 176.300 0.193 0.000 1.127 109 M CA -0.983 54.419 55.300 0.170 0.000 0.913 109 M CB 1.642 34.338 32.600 0.159 0.000 1.689 109 M HN 0.626 nan 8.290 nan 0.000 0.445 110 F N 1.461 121.406 119.950 -0.009 0.000 2.470 110 F HA 0.978 5.505 4.527 0.000 0.000 0.329 110 F C -0.878 174.858 175.800 -0.108 0.000 1.072 110 F CA -1.104 56.604 58.000 -0.486 0.000 0.989 110 F CB 1.058 39.660 39.000 -0.663 0.000 1.193 110 F HN 0.527 nan 8.300 nan 0.000 0.481 111 F N -0.406 119.560 119.950 0.027 0.000 2.807 111 F HA 0.542 5.069 4.527 0.000 0.000 0.316 111 F C -1.528 174.446 175.800 0.291 0.000 1.162 111 F CA -1.963 56.161 58.000 0.208 0.000 0.910 111 F CB 0.351 39.373 39.000 0.037 0.000 1.314 111 F HN 0.857 nan 8.300 nan 0.000 0.454 112 C N 1.329 120.902 119.300 0.455 0.000 2.341 112 C HA 0.689 5.150 4.460 0.000 0.000 0.338 112 C C 1.246 176.454 174.990 0.364 0.000 1.257 112 C CA 0.622 59.856 59.018 0.361 0.000 1.883 112 C CB 0.753 28.642 27.740 0.247 0.000 2.334 112 C HN 1.043 nan 8.230 nan 0.000 0.524 113 T N 1.860 116.597 114.554 0.304 0.000 3.105 113 T HA 0.194 4.544 4.350 0.000 0.000 0.253 113 T C 0.157 174.864 174.700 0.011 0.000 1.047 113 T CA -0.209 62.017 62.100 0.210 0.000 0.944 113 T CB -0.356 68.649 68.868 0.228 0.000 1.016 113 T HN 0.607 nan 8.240 nan 0.000 0.544 114 F N 3.708 123.558 119.950 -0.167 0.000 2.572 114 F HA 0.350 4.878 4.527 0.000 0.000 0.370 114 F C -2.384 173.022 175.800 -0.657 0.000 1.103 114 F CA -2.390 55.265 58.000 -0.576 0.000 1.286 114 F CB 0.479 39.093 39.000 -0.643 0.000 1.105 114 F HN -0.057 nan 8.300 nan 0.000 0.583 115 P HA 0.119 nan 4.420 nan 0.000 0.260 115 P C 0.438 177.666 177.300 -0.121 0.000 1.185 115 P CA 1.801 64.608 63.100 -0.488 0.000 0.763 115 P CB 0.363 31.700 31.700 -0.605 0.000 0.776 116 G N 2.660 111.442 108.800 -0.029 0.000 2.304 116 G HA2 -0.363 3.597 3.960 0.000 0.000 0.252 116 G HA3 -0.363 3.597 3.960 0.000 0.000 0.252 116 G C 1.150 176.163 174.900 0.188 0.000 1.014 116 G CA 0.343 45.491 45.100 0.080 0.000 0.619 116 G HN 0.674 nan 8.290 nan 0.000 0.525 117 H N 1.158 120.269 119.070 0.069 0.000 2.456 117 H HA -0.022 4.534 4.556 0.001 0.000 0.296 117 H C 2.888 178.213 175.328 -0.004 0.000 1.079 117 H CA 1.325 57.397 56.048 0.040 0.000 1.322 117 H CB 0.100 29.914 29.762 0.087 0.000 1.388 117 H HN 0.664 nan 8.280 nan 0.000 0.538 118 S N 0.825 116.604 115.700 0.132 0.000 2.474 118 S HA -0.055 4.416 4.470 0.000 0.000 0.235 118 S C 2.327 176.934 174.600 0.012 0.000 0.997 118 S CA 0.466 58.711 58.200 0.076 0.000 0.949 118 S CB -0.117 63.101 63.200 0.031 0.000 0.766 118 S HN 0.444 nan 8.310 nan 0.000 0.517 119 A N 2.022 124.846 122.820 0.007 0.000 1.917 119 A HA 0.022 4.343 4.320 0.000 0.000 0.219 119 A C 2.217 179.789 177.584 -0.020 0.000 1.182 119 A CA 1.727 53.756 52.037 -0.013 0.000 0.633 119 A CB -0.580 18.417 19.000 -0.006 0.000 0.819 119 A HN 0.599 nan 8.150 nan 0.000 0.448 120 L N -2.506 118.700 121.223 -0.028 0.000 2.577 120 L HA 0.259 4.599 4.340 0.000 0.000 0.225 120 L C 0.706 177.549 176.870 -0.045 0.000 1.053 120 L CA -0.030 54.784 54.840 -0.043 0.000 0.866 120 L CB -0.053 41.963 42.059 -0.073 0.000 1.132 120 L HN 0.251 nan 8.230 nan 0.000 0.486 121 M N 2.641 122.190 119.600 -0.084 0.000 2.923 121 M HA 0.236 4.716 4.480 0.000 0.000 0.311 121 M C -0.698 175.694 176.300 0.154 0.000 1.376 121 M CA 0.320 55.529 55.300 -0.153 0.000 1.468 121 M CB -0.046 32.215 32.600 -0.564 0.000 1.151 121 M HN 0.095 nan 8.290 nan 0.000 0.517 122 K N 0.486 121.005 120.400 0.199 0.000 2.597 122 K HA 0.919 5.239 4.320 0.000 0.000 0.282 122 K C -0.997 175.415 176.600 -0.314 0.000 0.975 122 K CA -1.182 55.126 56.287 0.035 0.000 0.867 122 K CB 1.807 34.312 32.500 0.008 0.000 1.465 122 K HN 0.416 nan 8.250 nan 0.000 0.417 123 G N 0.214 108.452 108.800 -0.937 0.000 2.608 123 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 123 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 123 G C -1.255 173.188 174.900 -0.762 0.000 1.425 123 G CA -0.534 43.956 45.100 -1.018 0.000 0.787 123 G HN 0.819 nan 8.290 nan 0.000 0.484 124 T N -1.820 112.597 114.554 -0.229 0.000 2.934 124 T HA 0.741 5.092 4.350 0.000 0.000 0.283 124 T C -0.344 174.520 174.700 0.272 0.000 1.005 124 T CA -0.644 61.469 62.100 0.023 0.000 1.041 124 T CB 1.848 70.740 68.868 0.040 0.000 1.042 124 T HN 0.961 nan 8.240 nan 0.000 0.505 125 L N 1.319 122.725 121.223 0.306 0.000 2.408 125 L HA 0.742 5.082 4.340 0.000 0.000 0.268 125 L C -1.060 175.967 176.870 0.263 0.000 0.986 125 L CA -0.312 54.720 54.840 0.320 0.000 0.820 125 L CB 2.263 44.535 42.059 0.355 0.000 1.303 125 L HN 0.990 nan 8.230 nan 0.000 0.411 126 T N 4.620 119.275 114.554 0.169 0.000 2.893 126 T HA 0.387 4.737 4.350 0.000 0.000 0.293 126 T C -1.037 173.714 174.700 0.086 0.000 1.027 126 T CA -0.539 61.660 62.100 0.166 0.000 0.988 126 T CB 1.942 70.876 68.868 0.110 0.000 1.043 126 T HN 0.514 nan 8.240 nan 0.000 0.461 127 L N 3.279 124.571 121.223 0.114 0.000 2.260 127 L HA 0.558 4.898 4.340 0.000 0.000 0.289 127 L C -0.402 176.496 176.870 0.047 0.000 1.057 127 L CA -0.140 54.729 54.840 0.048 0.000 0.811 127 L CB 0.540 42.648 42.059 0.081 0.000 1.184 127 L HN 0.671 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.411 120.400 0.018 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.300 56.287 0.021 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543