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_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 K N 1.620 122.038 120.400 0.030 0.000 2.262 2 K HA 0.475 4.795 4.320 0.000 0.000 0.282 2 K C 0.000 176.624 176.600 0.039 0.000 1.066 2 K CA -0.391 55.912 56.287 0.026 0.000 0.901 2 K CB 0.732 33.235 32.500 0.006 0.000 1.089 2 K HN 0.656 nan 8.250 nan 0.000 0.476 3 T N 0.345 114.937 114.554 0.063 0.000 2.667 3 T HA 0.102 4.452 4.350 0.000 0.000 0.305 3 T C 0.318 174.984 174.700 -0.057 0.000 1.022 3 T CA -0.584 61.576 62.100 0.099 0.000 0.995 3 T CB 0.387 69.424 68.868 0.282 0.000 1.026 3 T HN 0.399 nan 8.240 nan 0.000 0.527 4 F N -0.090 119.622 119.950 -0.398 0.000 2.213 4 F HA 0.583 5.110 4.527 0.000 0.000 0.297 4 F C 0.657 175.551 175.800 -1.511 0.000 1.094 4 F CA 0.163 57.762 58.000 -0.669 0.000 1.121 4 F CB 1.309 40.062 39.000 -0.412 0.000 1.622 4 F HN 0.870 nan 8.300 nan 0.000 0.521 5 T N 0.157 113.664 114.554 -1.745 0.000 3.094 5 T HA 0.473 4.823 4.350 0.000 0.000 0.373 5 T C -1.925 172.409 174.700 -0.610 0.000 1.806 5 T CA -0.279 61.224 62.100 -0.996 0.000 1.107 5 T CB 0.209 68.787 68.868 -0.484 0.000 1.632 5 T HN 0.959 nan 8.240 nan 0.000 0.488 6 A N 4.757 127.578 122.820 0.002 0.000 3.000 6 A HA 0.582 4.902 4.320 0.000 0.000 0.315 6 A C 0.524 178.111 177.584 0.004 0.000 1.434 6 A CA -0.605 51.463 52.037 0.052 0.000 1.108 6 A CB -0.166 18.935 19.000 0.168 0.000 1.171 6 A HN 0.627 nan 8.150 nan 0.000 0.524 7 K N 2.314 122.667 120.400 -0.078 0.000 2.586 7 K HA -0.038 4.282 4.320 0.000 0.000 0.280 7 K C -1.612 174.989 176.600 0.002 0.000 0.972 7 K CA -1.128 55.133 56.287 -0.043 0.000 1.040 7 K CB 0.438 32.897 32.500 -0.069 0.000 0.870 7 K HN 0.398 nan 8.250 nan 0.000 0.497 8 P HA -0.122 nan 4.420 nan 0.000 0.222 8 P C 0.852 178.169 177.300 0.027 0.000 1.153 8 P CA 1.240 64.355 63.100 0.026 0.000 0.798 8 P CB 0.415 32.132 31.700 0.028 0.000 0.796 9 E N -0.355 119.857 120.200 0.020 0.000 2.340 9 E HA 0.024 4.374 4.350 0.000 0.000 0.194 9 E C -0.067 176.550 176.600 0.028 0.000 0.996 9 E CA 0.412 56.827 56.400 0.025 0.000 0.869 9 E CB 0.179 29.890 29.700 0.017 0.000 0.835 9 E HN 0.073 nan 8.360 nan 0.000 0.493 10 T N 2.174 116.740 114.554 0.020 0.000 3.029 10 T HA 0.337 4.687 4.350 0.000 0.000 0.346 10 T C -0.645 174.077 174.700 0.038 0.000 1.211 10 T CA -0.457 61.659 62.100 0.027 0.000 1.009 10 T CB 0.835 69.712 68.868 0.015 0.000 1.084 10 T HN 0.050 nan 8.240 nan 0.000 0.536 11 V N 1.062 121.003 119.914 0.045 0.000 2.808 11 V HA 0.625 4.745 4.120 0.000 0.000 0.308 11 V C 0.222 176.345 176.094 0.048 0.000 1.099 11 V CA -1.168 61.156 62.300 0.040 0.000 0.920 11 V CB 2.313 34.152 31.823 0.026 0.000 1.014 11 V HN 0.318 nan 8.190 nan 0.000 0.425 12 K N 2.604 123.026 120.400 0.037 0.000 2.015 12 K HA 0.255 4.575 4.320 0.000 0.000 0.215 12 K C 0.230 176.859 176.600 0.050 0.000 1.027 12 K CA 0.694 57.009 56.287 0.048 0.000 0.960 12 K CB -0.484 32.038 32.500 0.037 0.000 0.798 12 K HN 0.839 nan 8.250 nan 0.000 0.447 13 R N 2.126 122.629 120.500 0.005 0.000 2.080 13 R HA -0.096 4.245 4.340 0.000 0.000 0.362 13 R C -0.847 175.465 176.300 0.020 0.000 1.156 13 R CA 0.339 56.405 56.100 -0.057 0.000 0.964 13 R CB -1.206 28.990 30.300 -0.174 0.000 2.865 13 R HN 0.520 nan 8.270 nan 0.000 0.490 14 D N 0.502 120.905 120.400 0.005 0.000 2.564 14 D HA 0.400 5.040 4.640 0.000 0.000 0.273 14 D C -0.040 176.114 176.300 -0.242 0.000 1.192 14 D CA -0.124 53.856 54.000 -0.033 0.000 1.080 14 D CB 0.632 41.358 40.800 -0.125 0.000 1.160 14 D HN 0.216 nan 8.370 nan 0.000 0.607 15 W N 0.252 121.309 121.300 -0.405 0.000 2.600 15 W HA 0.379 5.039 4.660 0.000 0.000 0.325 15 W C -0.948 175.245 176.519 -0.544 0.000 1.034 15 W CA -0.547 56.629 57.345 -0.282 0.000 1.226 15 W CB 0.840 30.247 29.460 -0.088 0.000 1.379 15 W HN 0.171 nan 8.180 nan 0.000 0.466 16 Y N 1.626 122.052 120.300 0.210 0.000 2.477 16 Y HA 0.622 5.172 4.550 0.000 0.000 0.347 16 Y C 0.006 175.942 175.900 0.061 0.000 0.981 16 Y CA -1.475 56.689 58.100 0.107 0.000 1.033 16 Y CB 1.260 39.738 38.460 0.031 0.000 1.245 16 Y HN -0.020 nan 8.280 nan 0.000 0.455 17 V N 2.964 122.976 119.914 0.164 0.000 2.863 17 V HA 0.637 4.757 4.120 0.000 0.000 0.307 17 V C -0.693 175.428 176.094 0.044 0.000 1.061 17 V CA -0.734 61.582 62.300 0.027 0.000 1.024 17 V CB 1.819 33.604 31.823 -0.063 0.000 1.049 17 V HN 0.567 nan 8.190 nan 0.000 0.471 18 V N 2.616 122.534 119.914 0.007 0.000 2.697 18 V HA 0.378 4.498 4.120 0.000 0.000 0.296 18 V C -1.246 174.850 176.094 0.004 0.000 1.140 18 V CA -0.597 61.705 62.300 0.004 0.000 0.921 18 V CB 1.879 33.698 31.823 -0.008 0.000 1.036 18 V HN 1.024 nan 8.190 nan 0.000 0.438 19 D N 5.599 126.003 120.400 0.006 0.000 2.312 19 D HA 0.646 5.286 4.640 0.000 0.000 0.252 19 D C 0.458 176.767 176.300 0.014 0.000 1.150 19 D CA 0.651 54.659 54.000 0.014 0.000 0.870 19 D CB 1.854 42.663 40.800 0.015 0.000 1.153 19 D HN 0.895 nan 8.370 nan 0.000 0.457 20 A N 3.295 126.129 122.820 0.023 0.000 2.985 20 A HA 0.272 4.592 4.320 0.000 0.000 0.303 20 A C 1.007 178.613 177.584 0.037 0.000 1.048 20 A CA -0.476 51.577 52.037 0.026 0.000 1.016 20 A CB 0.078 19.095 19.000 0.028 0.000 1.118 20 A HN 0.607 nan 8.150 nan 0.000 0.529 21 T N -0.342 114.232 114.554 0.033 0.000 2.824 21 T HA 0.051 4.401 4.350 0.000 0.000 0.238 21 T C 2.152 176.873 174.700 0.035 0.000 1.067 21 T CA 1.298 63.421 62.100 0.038 0.000 1.286 21 T CB -0.651 68.235 68.868 0.031 0.000 0.980 21 T HN 0.523 nan 8.240 nan 0.000 0.414 22 G N 2.642 111.457 108.800 0.024 0.000 2.462 22 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 22 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 22 G C 0.544 175.454 174.900 0.017 0.000 1.121 22 G CA 0.380 45.491 45.100 0.018 0.000 0.758 22 G HN 0.274 nan 8.290 nan 0.000 0.559 23 K N 1.002 121.413 120.400 0.017 0.000 2.578 23 K HA -0.021 4.299 4.320 0.000 0.000 0.279 23 K C 1.260 177.873 176.600 0.021 0.000 0.983 23 K CA 0.473 56.769 56.287 0.014 0.000 1.078 23 K CB 0.132 32.641 32.500 0.015 0.000 0.852 23 K HN 0.074 nan 8.250 nan 0.000 0.490 24 T N 2.443 117.004 114.554 0.013 0.000 3.113 24 T HA 0.003 4.353 4.350 0.000 0.000 0.256 24 T C 0.668 175.384 174.700 0.026 0.000 1.131 24 T CA -0.275 61.832 62.100 0.011 0.000 1.074 24 T CB -0.364 68.503 68.868 -0.002 0.000 0.944 24 T HN 0.606 nan 8.240 nan 0.000 0.516 25 L N -0.081 121.166 121.223 0.040 0.000 0.596 25 L HA -0.243 4.097 4.340 0.000 0.000 0.356 25 L C 0.781 177.683 176.870 0.053 0.000 1.005 25 L CA 1.359 56.239 54.840 0.067 0.000 1.223 25 L CB -1.446 40.689 42.059 0.128 0.000 0.021 25 L HN 0.652 nan 8.230 nan 0.000 0.096 26 G N 3.557 112.393 108.800 0.060 0.000 2.530 26 G HA2 -0.389 3.571 3.960 0.000 0.000 0.247 26 G HA3 -0.389 3.571 3.960 0.000 0.000 0.247 26 G C 1.060 175.971 174.900 0.018 0.000 1.067 26 G CA 0.828 45.954 45.100 0.045 0.000 0.650 26 G HN 0.947 nan 8.290 nan 0.000 0.531 27 R N -0.423 120.083 120.500 0.011 0.000 2.210 27 R HA 0.336 4.676 4.340 0.000 0.000 0.203 27 R C 2.509 178.802 176.300 -0.012 0.000 1.010 27 R CA 1.058 57.156 56.100 -0.004 0.000 1.008 27 R CB -0.268 30.028 30.300 -0.006 0.000 0.923 27 R HN 0.517 nan 8.270 nan 0.000 0.469 28 L N 0.820 122.041 121.223 -0.003 0.000 2.022 28 L HA 0.085 4.425 4.340 0.000 0.000 0.204 28 L C 2.318 179.172 176.870 -0.026 0.000 1.076 28 L CA 1.783 56.614 54.840 -0.015 0.000 0.749 28 L CB -0.756 41.304 42.059 0.001 0.000 0.903 28 L HN 0.078 nan 8.230 nan 0.000 0.439 29 A N -1.369 121.445 122.820 -0.010 0.000 1.927 29 A HA -0.339 3.981 4.320 0.000 0.000 0.220 29 A C 2.431 179.995 177.584 -0.033 0.000 1.185 29 A CA 2.736 54.761 52.037 -0.021 0.000 0.639 29 A CB -1.555 17.451 19.000 0.009 0.000 0.820 29 A HN 0.560 nan 8.150 nan 0.000 0.451 30 T N -1.357 113.184 114.554 -0.022 0.000 2.684 30 T HA -0.186 4.164 4.350 0.000 0.000 0.267 30 T C 1.875 176.547 174.700 -0.047 0.000 1.036 30 T CA 2.069 64.153 62.100 -0.027 0.000 1.148 30 T CB -0.220 68.637 68.868 -0.020 0.000 0.863 30 T HN 0.593 nan 8.240 nan 0.000 0.436 31 E N -0.145 120.021 120.200 -0.057 0.000 2.371 31 E HA 0.156 4.506 4.350 0.000 0.000 0.194 31 E C 1.933 178.465 176.600 -0.114 0.000 1.012 31 E CA 0.386 56.735 56.400 -0.085 0.000 0.860 31 E CB -0.246 29.403 29.700 -0.085 0.000 0.811 31 E HN 0.533 nan 8.360 nan 0.000 0.502 32 L N -0.549 120.614 121.223 -0.099 0.000 2.071 32 L HA 0.101 4.441 4.340 0.000 0.000 0.201 32 L C 2.457 179.259 176.870 -0.113 0.000 1.076 32 L CA 0.818 55.588 54.840 -0.117 0.000 0.755 32 L CB -0.754 41.240 42.059 -0.108 0.000 0.915 32 L HN 0.153 nan 8.230 nan 0.000 0.445 33 A N 0.302 123.065 122.820 -0.094 0.000 1.909 33 A HA -0.302 4.018 4.320 0.000 0.000 0.221 33 A C 2.384 179.933 177.584 -0.059 0.000 1.223 33 A CA 2.015 54.006 52.037 -0.076 0.000 0.658 33 A CB -0.718 18.253 19.000 -0.048 0.000 0.831 33 A HN 0.298 nan 8.150 nan 0.000 0.462 34 R N -0.913 119.552 120.500 -0.057 0.000 2.113 34 R HA -0.175 4.165 4.340 0.000 0.000 0.244 34 R C 2.284 178.585 176.300 0.002 0.000 1.142 34 R CA 2.149 58.227 56.100 -0.036 0.000 0.953 34 R CB -0.397 29.865 30.300 -0.062 0.000 0.860 34 R HN 0.625 nan 8.270 nan 0.000 0.438 35 R N -0.404 120.055 120.500 -0.067 0.000 2.189 35 R HA 0.111 4.451 4.340 0.000 0.000 0.203 35 R C 2.052 178.374 176.300 0.036 0.000 1.012 35 R CA 0.007 56.088 56.100 -0.032 0.000 1.015 35 R CB 0.031 30.104 30.300 -0.379 0.000 0.938 35 R HN 0.036 nan 8.270 nan 0.000 0.472 36 L N 0.666 121.855 121.223 -0.056 0.000 2.201 36 L HA -0.078 4.262 4.340 0.000 0.000 0.212 36 L C 2.078 178.906 176.870 -0.070 0.000 1.105 36 L CA 1.621 56.406 54.840 -0.093 0.000 0.775 36 L CB -0.667 41.310 42.059 -0.136 0.000 0.913 36 L HN 0.149 nan 8.230 nan 0.000 0.440 37 R N -0.556 119.923 120.500 -0.035 0.000 2.276 37 R HA 0.058 4.398 4.340 0.000 0.000 0.196 37 R C 1.069 177.346 176.300 -0.038 0.000 0.961 37 R CA 0.664 56.743 56.100 -0.036 0.000 1.024 37 R CB 0.165 30.449 30.300 -0.027 0.000 0.940 37 R HN 0.414 nan 8.270 nan 0.000 0.480 38 G N 1.717 110.521 108.800 0.007 0.000 2.160 38 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 38 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 38 G C 0.556 175.398 174.900 -0.097 0.000 1.022 38 G CA 0.611 45.653 45.100 -0.098 0.000 0.741 38 G HN 0.263 nan 8.290 nan 0.000 0.508 39 K N 0.713 121.144 120.400 0.051 0.000 2.585 39 K HA -0.008 4.312 4.320 0.000 0.000 0.194 39 K C 1.644 178.279 176.600 0.059 0.000 1.037 39 K CA 1.662 57.965 56.287 0.026 0.000 0.964 39 K CB -0.475 32.043 32.500 0.029 0.000 0.787 39 K HN 0.924 nan 8.250 nan 0.000 0.488 40 H N -3.128 115.910 119.070 -0.053 0.000 2.893 40 H HA 0.367 4.923 4.556 0.000 0.000 0.270 40 H C -0.110 175.195 175.328 -0.038 0.000 1.095 40 H CA -0.731 55.287 56.048 -0.050 0.000 1.186 40 H CB 0.431 30.155 29.762 -0.065 0.000 1.562 40 H HN -0.108 nan 8.280 nan 0.000 0.536 41 K N 0.357 120.588 120.400 -0.282 0.000 2.307 41 K HA 0.654 4.974 4.320 0.000 0.000 0.239 41 K C -0.072 176.459 176.600 -0.114 0.000 1.083 41 K CA -0.914 55.248 56.287 -0.208 0.000 0.913 41 K CB 0.914 33.252 32.500 -0.269 0.000 1.322 41 K HN 0.057 nan 8.250 nan 0.000 0.514 42 A N 1.984 124.745 122.820 -0.100 0.000 3.004 42 A HA -0.071 4.249 4.320 0.000 0.000 0.254 42 A C 0.855 178.434 177.584 -0.009 0.000 1.857 42 A CA 0.398 52.379 52.037 -0.094 0.000 1.460 42 A CB -1.044 17.837 19.000 -0.199 0.000 0.963 42 A HN 0.650 nan 8.150 nan 0.000 0.624 43 E N 0.575 120.759 120.200 -0.027 0.000 2.428 43 E HA -0.152 4.198 4.350 0.000 0.000 0.199 43 E C -0.454 176.168 176.600 0.038 0.000 1.172 43 E CA -0.362 56.025 56.400 -0.021 0.000 0.941 43 E CB -0.377 29.272 29.700 -0.086 0.000 1.001 43 E HN 0.707 nan 8.360 nan 0.000 0.501 44 Y N 0.672 120.986 120.300 0.023 0.000 2.857 44 Y HA -0.143 4.407 4.550 0.000 0.000 0.373 44 Y C 0.170 176.063 175.900 -0.013 0.000 1.346 44 Y CA 1.405 59.546 58.100 0.069 0.000 1.736 44 Y CB 0.026 38.671 38.460 0.308 0.000 1.236 44 Y HN 0.024 nan 8.280 nan 0.000 0.507 45 T N 5.974 120.379 114.554 -0.248 0.000 5.420 45 T HA 0.032 4.382 4.350 0.000 0.000 0.275 45 T C -1.764 172.633 174.700 -0.506 0.000 0.910 45 T CA -0.076 61.819 62.100 -0.341 0.000 0.379 45 T CB -0.726 68.124 68.868 -0.031 0.000 0.453 45 T HN 0.419 nan 8.240 nan 0.000 0.190 46 P HA -0.202 nan 4.420 nan 0.000 0.222 46 P C 1.177 178.307 177.300 -0.284 0.000 1.154 46 P CA 1.670 64.518 63.100 -0.419 0.000 0.874 46 P CB -0.130 31.353 31.700 -0.362 0.000 0.787 47 H N -2.967 116.085 119.070 -0.029 0.000 2.544 47 H HA 0.229 4.785 4.556 0.000 0.000 0.269 47 H C 0.850 176.184 175.328 0.009 0.000 0.970 47 H CA 0.396 56.441 56.048 -0.004 0.000 1.219 47 H CB -0.315 29.453 29.762 0.010 0.000 1.421 47 H HN 0.030 nan 8.280 nan 0.000 0.555 48 V N 1.953 121.874 119.914 0.011 0.000 3.130 48 V HA 0.125 4.245 4.120 0.000 0.000 0.310 48 V C -0.686 175.392 176.094 -0.027 0.000 1.158 48 V CA -1.203 61.109 62.300 0.019 0.000 1.029 48 V CB 2.700 34.553 31.823 0.049 0.000 1.057 48 V HN 0.210 nan 8.190 nan 0.000 0.436 49 D N 0.171 120.555 120.400 -0.027 0.000 2.347 49 D HA 0.181 4.821 4.640 0.000 0.000 0.235 49 D C 0.594 176.849 176.300 -0.075 0.000 1.149 49 D CA -0.299 53.665 54.000 -0.061 0.000 0.850 49 D CB 1.328 42.084 40.800 -0.074 0.000 1.061 49 D HN 0.656 nan 8.370 nan 0.000 0.487 50 T N -0.022 114.484 114.554 -0.081 0.000 3.284 50 T HA 0.442 4.792 4.350 0.000 0.000 0.249 50 T C 0.726 175.342 174.700 -0.140 0.000 0.944 50 T CA -0.803 61.243 62.100 -0.090 0.000 0.919 50 T CB -0.280 68.547 68.868 -0.069 0.000 1.089 50 T HN 0.423 nan 8.240 nan 0.000 0.576 51 G N 0.654 109.360 108.800 -0.158 0.000 2.343 51 G HA2 0.512 4.472 3.960 0.000 0.000 0.319 51 G HA3 0.512 4.472 3.960 0.000 0.000 0.319 51 G C -0.649 174.102 174.900 -0.248 0.000 1.126 51 G CA -0.748 44.262 45.100 -0.151 0.000 0.889 51 G HN 0.312 nan 8.290 nan 0.000 0.457 52 D N 0.451 120.793 120.400 -0.096 0.000 2.382 52 D HA 0.064 4.704 4.640 0.000 0.000 0.240 52 D C -0.247 175.831 176.300 -0.369 0.000 1.146 52 D CA 0.687 54.603 54.000 -0.140 0.000 0.897 52 D CB 0.737 41.698 40.800 0.267 0.000 1.197 52 D HN 0.314 nan 8.370 nan 0.000 0.432 53 Y N 0.407 120.377 120.300 -0.550 0.000 2.335 53 Y HA 0.323 4.873 4.550 0.000 0.000 0.331 53 Y C 0.514 176.101 175.900 -0.523 0.000 1.094 53 Y CA -0.599 57.006 58.100 -0.826 0.000 1.253 53 Y CB 0.649 37.904 38.460 -2.008 0.000 1.203 53 Y HN 0.175 nan 8.280 nan 0.000 0.508 54 I N 5.989 126.474 120.570 -0.141 0.000 2.534 54 I HA 0.476 4.646 4.170 0.000 0.000 0.288 54 I C -1.188 174.929 176.117 0.001 0.000 1.077 54 I CA -1.244 60.059 61.300 0.006 0.000 1.051 54 I CB 1.338 39.343 38.000 0.009 0.000 1.234 54 I HN 0.520 nan 8.210 nan 0.000 0.425 55 I N 8.097 128.702 120.570 0.058 0.000 2.382 55 I HA 0.650 4.820 4.170 0.000 0.000 0.286 55 I C 0.107 176.246 176.117 0.036 0.000 1.002 55 I CA -0.753 60.577 61.300 0.049 0.000 1.135 55 I CB 1.358 39.413 38.000 0.092 0.000 1.288 55 I HN 0.534 nan 8.210 nan 0.000 0.448 56 V N 5.211 125.144 119.914 0.031 0.000 3.898 56 V HA 0.314 4.434 4.120 0.000 0.000 0.270 56 V C 0.267 176.399 176.094 0.064 0.000 0.952 56 V CA 0.280 62.598 62.300 0.030 0.000 0.958 56 V CB 0.634 32.468 31.823 0.017 0.000 1.230 56 V HN 0.877 nan 8.190 nan 0.000 0.425 57 L N -1.372 119.889 121.223 0.063 0.000 3.731 57 L HA 0.476 4.816 4.340 0.000 0.000 0.195 57 L C 0.532 177.453 176.870 0.084 0.000 1.236 57 L CA 0.296 55.184 54.840 0.080 0.000 0.985 57 L CB -1.010 41.072 42.059 0.038 0.000 1.729 57 L HN 0.734 nan 8.230 nan 0.000 0.652 58 N N 1.716 120.452 118.700 0.059 0.000 3.127 58 N HA 0.225 4.965 4.740 0.000 0.000 0.317 58 N C 1.038 176.581 175.510 0.054 0.000 1.242 58 N CA 0.678 53.761 53.050 0.056 0.000 1.203 58 N CB 0.254 38.768 38.487 0.046 0.000 1.462 58 N HN 0.464 nan 8.380 nan 0.000 0.546 59 A N 1.091 123.944 122.820 0.054 0.000 1.940 59 A HA -0.222 4.098 4.320 0.000 0.000 0.219 59 A C 1.808 179.409 177.584 0.027 0.000 1.176 59 A CA 1.577 53.636 52.037 0.036 0.000 0.631 59 A CB -0.173 18.838 19.000 0.017 0.000 0.814 59 A HN 0.526 nan 8.150 nan 0.000 0.446 60 D N -0.298 120.117 120.400 0.025 0.000 2.264 60 D HA -0.130 4.510 4.640 0.000 0.000 0.208 60 D C 1.007 177.340 176.300 0.055 0.000 0.966 60 D CA 1.207 55.218 54.000 0.018 0.000 0.864 60 D CB -0.274 40.537 40.800 0.018 0.000 0.933 60 D HN 0.496 nan 8.370 nan 0.000 0.499 61 K N 0.461 120.901 120.400 0.066 0.000 2.618 61 K HA 0.230 4.550 4.320 0.000 0.000 0.207 61 K C -0.130 176.523 176.600 0.088 0.000 1.058 61 K CA -0.329 56.002 56.287 0.075 0.000 1.086 61 K CB 1.931 34.464 32.500 0.054 0.000 0.827 61 K HN -0.030 nan 8.250 nan 0.000 0.481 62 V N 0.952 120.938 119.914 0.120 0.000 2.834 62 V HA 0.526 4.646 4.120 0.000 0.000 0.301 62 V C -0.416 175.767 176.094 0.149 0.000 1.066 62 V CA -0.507 61.870 62.300 0.129 0.000 1.052 62 V CB 1.116 33.026 31.823 0.145 0.000 1.021 62 V HN 0.316 nan 8.190 nan 0.000 0.480 63 A N 5.066 127.936 122.820 0.084 0.000 2.328 63 A HA 0.555 4.875 4.320 0.000 0.000 0.284 63 A C 0.621 178.195 177.584 -0.016 0.000 1.160 63 A CA 0.265 52.319 52.037 0.028 0.000 0.818 63 A CB 1.470 20.475 19.000 0.008 0.000 1.087 63 A HN 1.239 nan 8.150 nan 0.000 0.504 64 V N 2.453 122.279 119.914 -0.146 0.000 2.436 64 V HA 0.099 4.219 4.120 0.000 0.000 0.240 64 V C 0.676 176.676 176.094 -0.156 0.000 1.040 64 V CA 1.998 64.140 62.300 -0.264 0.000 1.052 64 V CB -0.602 30.816 31.823 -0.674 0.000 0.707 64 V HN 1.229 nan 8.190 nan 0.000 0.469 65 T N 1.000 115.473 114.554 -0.136 0.000 2.779 65 T HA 0.124 4.474 4.350 0.000 0.000 0.479 65 T C -0.016 174.635 174.700 -0.081 0.000 0.792 65 T CA 0.868 62.917 62.100 -0.084 0.000 2.536 65 T CB -1.710 67.126 68.868 -0.053 0.000 1.697 65 T HN 1.434 nan 8.240 nan 0.000 0.590 66 G N 1.797 110.548 108.800 -0.081 0.000 2.455 66 G HA2 0.348 4.308 3.960 0.000 0.000 0.223 66 G HA3 0.348 4.308 3.960 0.000 0.000 0.223 66 G C -0.416 174.446 174.900 -0.064 0.000 1.226 66 G CA -0.133 44.928 45.100 -0.065 0.000 0.948 66 G HN 0.383 nan 8.290 nan 0.000 0.478 67 N N 0.920 119.586 118.700 -0.055 0.000 2.273 67 N HA 0.123 4.863 4.740 0.000 0.000 0.231 67 N C 1.249 176.725 175.510 -0.055 0.000 1.134 67 N CA 0.379 53.402 53.050 -0.046 0.000 0.856 67 N CB 0.206 38.676 38.487 -0.028 0.000 1.068 67 N HN 0.635 nan 8.380 nan 0.000 0.510 68 K N -0.931 119.413 120.400 -0.092 0.000 2.372 68 K HA 0.191 4.511 4.320 0.000 0.000 0.200 68 K C 1.484 177.963 176.600 -0.201 0.000 1.022 68 K CA -0.314 55.906 56.287 -0.111 0.000 1.125 68 K CB 0.559 32.991 32.500 -0.114 0.000 0.855 68 K HN -0.202 nan 8.250 nan 0.000 0.524 69 R N 2.012 122.388 120.500 -0.207 0.000 2.127 69 R HA -0.086 4.254 4.340 0.000 0.000 0.238 69 R C 1.167 177.451 176.300 -0.026 0.000 1.134 69 R CA 2.344 58.311 56.100 -0.222 0.000 0.975 69 R CB -0.337 29.896 30.300 -0.113 0.000 0.865 69 R HN 0.429 nan 8.270 nan 0.000 0.447 70 T N -4.475 110.078 114.554 -0.001 0.000 3.016 70 T HA 0.240 4.590 4.350 0.000 0.000 0.271 70 T C 0.167 174.897 174.700 0.050 0.000 0.968 70 T CA -0.285 61.845 62.100 0.050 0.000 0.891 70 T CB 0.457 69.343 68.868 0.030 0.000 1.149 70 T HN -0.039 nan 8.240 nan 0.000 0.524 71 D N 0.757 121.174 120.400 0.028 0.000 2.571 71 D HA 0.300 4.940 4.640 0.000 0.000 0.239 71 D C 0.829 177.143 176.300 0.022 0.000 1.267 71 D CA -0.253 53.761 54.000 0.022 0.000 0.823 71 D CB 0.537 41.340 40.800 0.005 0.000 1.056 71 D HN 0.129 nan 8.370 nan 0.000 0.494 72 K N 0.031 120.464 120.400 0.054 0.000 2.991 72 K HA 0.146 4.466 4.320 0.000 0.000 0.338 72 K C 1.500 178.088 176.600 -0.020 0.000 1.038 72 K CA 0.240 56.539 56.287 0.020 0.000 1.099 72 K CB 0.191 32.759 32.500 0.113 0.000 1.090 72 K HN -0.007 nan 8.250 nan 0.000 0.449 73 V N -4.957 114.888 119.914 -0.116 0.000 3.744 73 V HA 0.152 4.272 4.120 0.000 0.000 0.183 73 V C -0.231 175.680 176.094 -0.305 0.000 1.397 73 V CA -0.392 61.779 62.300 -0.214 0.000 1.244 73 V CB -0.785 31.070 31.823 0.054 0.000 1.227 73 V HN 0.618 nan 8.190 nan 0.000 0.569 74 Y N 1.232 121.490 120.300 -0.069 0.000 2.915 74 Y HA -0.215 4.335 4.550 0.000 0.000 0.172 74 Y C -0.156 175.692 175.900 -0.088 0.000 1.611 74 Y CA 0.611 58.706 58.100 -0.008 0.000 0.967 74 Y CB -1.864 36.603 38.460 0.012 0.000 1.533 74 Y HN 0.514 nan 8.280 nan 0.000 0.340 75 Y N 2.760 123.178 120.300 0.197 0.000 2.387 75 Y HA 0.587 5.137 4.550 0.000 0.000 0.330 75 Y C 0.864 176.887 175.900 0.205 0.000 1.133 75 Y CA -0.420 57.754 58.100 0.123 0.000 1.152 75 Y CB 1.213 39.713 38.460 0.068 0.000 1.215 75 Y HN 0.475 nan 8.280 nan 0.000 0.466 76 H N -0.403 118.825 119.070 0.262 0.000 2.981 76 H HA 0.378 4.934 4.556 0.000 0.000 0.327 76 H C -2.093 173.368 175.328 0.221 0.000 1.342 76 H CA -0.998 55.173 56.048 0.205 0.000 1.123 76 H CB 2.006 31.850 29.762 0.137 0.000 1.851 76 H HN 0.880 nan 8.280 nan 0.000 0.531 77 H N 1.659 120.855 119.070 0.208 0.000 2.974 77 H HA 0.153 4.709 4.556 0.000 0.000 0.285 77 H C 0.932 176.356 175.328 0.161 0.000 1.227 77 H CA 0.371 56.494 56.048 0.125 0.000 1.569 77 H CB 1.082 30.896 29.762 0.085 0.000 1.648 77 H HN 0.921 nan 8.280 nan 0.000 0.521 78 T N 1.206 115.858 114.554 0.164 0.000 2.567 78 T HA -0.203 4.147 4.350 0.000 0.000 0.261 78 T C 1.548 176.410 174.700 0.271 0.000 1.123 78 T CA 1.975 64.208 62.100 0.222 0.000 1.166 78 T CB -0.494 68.483 68.868 0.182 0.000 0.860 78 T HN 1.014 nan 8.240 nan 0.000 0.436 79 G N 0.064 109.049 108.800 0.307 0.000 3.771 79 G HA2 0.270 4.230 3.960 0.000 0.000 0.221 79 G HA3 0.270 4.230 3.960 0.000 0.000 0.221 79 G C -0.280 174.528 174.900 -0.155 0.000 0.897 79 G CA 0.021 45.192 45.100 0.118 0.000 1.034 79 G HN 0.932 nan 8.290 nan 0.000 0.720 80 H N -1.161 117.950 119.070 0.070 0.000 2.959 80 H HA 0.708 5.264 4.556 0.000 0.000 0.296 80 H C 1.660 176.999 175.328 0.018 0.000 1.421 80 H CA -0.399 55.678 56.048 0.050 0.000 1.206 80 H CB 0.061 29.829 29.762 0.010 0.000 1.891 80 H HN 0.048 nan 8.280 nan 0.000 0.573 81 I N -0.188 120.486 120.570 0.174 0.000 4.902 81 I HA -0.435 3.735 4.170 0.000 0.000 0.039 81 I C 2.269 178.399 176.117 0.022 0.000 0.635 81 I CA 2.026 63.374 61.300 0.081 0.000 0.280 81 I CB -1.241 36.785 38.000 0.043 0.000 0.355 81 I HN 0.830 nan 8.210 nan 0.000 0.164 82 G N -0.411 108.367 108.800 -0.036 0.000 2.422 82 G HA2 0.096 4.056 3.960 0.000 0.000 0.218 82 G HA3 0.096 4.056 3.960 0.000 0.000 0.218 82 G C 1.379 176.155 174.900 -0.207 0.000 1.146 82 G CA 1.835 46.892 45.100 -0.071 0.000 0.769 82 G HN 1.332 nan 8.290 nan 0.000 0.547 83 G N 0.761 109.322 108.800 -0.398 0.000 4.248 83 G HA2 -0.435 3.525 3.960 0.000 0.000 0.339 83 G HA3 -0.435 3.525 3.960 0.000 0.000 0.339 83 G C 0.849 175.484 174.900 -0.440 0.000 1.818 83 G CA 0.901 45.463 45.100 -0.896 0.000 1.889 83 G HN 1.070 nan 8.290 nan 0.000 0.876 84 I N 3.133 123.581 120.570 -0.203 0.000 3.138 84 I HA 0.226 4.396 4.170 0.000 0.000 0.286 84 I C 0.572 176.642 176.117 -0.078 0.000 1.194 84 I CA 0.303 61.610 61.300 0.011 0.000 1.392 84 I CB -0.681 37.389 38.000 0.118 0.000 1.476 84 I HN 0.330 nan 8.210 nan 0.000 0.579 85 K N 6.046 126.301 120.400 -0.243 0.000 2.138 85 K HA 0.345 4.665 4.320 0.000 0.000 0.263 85 K C -0.021 176.381 176.600 -0.329 0.000 0.965 85 K CA -0.655 55.438 56.287 -0.324 0.000 0.868 85 K CB 1.848 34.076 32.500 -0.453 0.000 1.083 85 K HN 0.632 nan 8.250 nan 0.000 0.443 86 Q N 0.823 120.511 119.800 -0.186 0.000 2.782 86 Q HA 0.643 4.983 4.340 0.000 0.000 0.186 86 Q C -1.295 174.638 176.000 -0.112 0.000 1.106 86 Q CA -0.238 55.443 55.803 -0.203 0.000 0.757 86 Q CB 0.826 29.477 28.738 -0.145 0.000 3.979 86 Q HN 0.694 nan 8.270 nan 0.000 0.389 87 A N 0.453 123.226 122.820 -0.078 0.000 1.908 87 A HA 0.063 4.383 4.320 0.000 0.000 0.543 87 A C -0.427 177.185 177.584 0.047 0.000 0.147 87 A CA 0.096 52.132 52.037 -0.002 0.000 0.244 87 A CB -1.555 17.465 19.000 0.034 0.000 3.093 87 A HN 0.434 nan 8.150 nan 0.000 0.473 88 T N 1.843 116.433 114.554 0.060 0.000 2.904 88 T HA 0.507 4.857 4.350 0.000 0.000 0.290 88 T C 1.271 176.101 174.700 0.217 0.000 1.018 88 T CA 0.530 62.715 62.100 0.143 0.000 1.075 88 T CB 0.162 69.092 68.868 0.104 0.000 0.986 88 T HN 1.410 nan 8.240 nan 0.000 0.523 89 F N 2.657 122.723 119.950 0.193 0.000 2.063 89 F HA -0.148 4.379 4.527 0.000 0.000 0.298 89 F C 2.394 178.230 175.800 0.060 0.000 1.105 89 F CA 2.632 60.734 58.000 0.170 0.000 1.215 89 F CB -0.408 38.721 39.000 0.214 0.000 0.972 89 F HN 0.897 nan 8.300 nan 0.000 0.483 90 E N -0.356 120.104 120.200 0.433 0.000 2.233 90 E HA -0.280 4.070 4.350 0.000 0.000 0.199 90 E C 1.838 178.501 176.600 0.106 0.000 1.004 90 E CA 1.861 58.416 56.400 0.260 0.000 0.819 90 E CB -0.165 29.635 29.700 0.165 0.000 0.738 90 E HN 0.676 nan 8.360 nan 0.000 0.478 91 E N -1.078 119.158 120.200 0.060 0.000 2.340 91 E HA 0.010 4.360 4.350 0.000 0.000 0.198 91 E C 1.869 178.422 176.600 -0.078 0.000 0.961 91 E CA -0.086 56.312 56.400 -0.002 0.000 0.905 91 E CB 0.175 29.880 29.700 0.009 0.000 0.884 91 E HN 0.243 nan 8.360 nan 0.000 0.491 92 M N 0.392 119.899 119.600 -0.156 0.000 2.374 92 M HA -0.078 4.402 4.480 0.000 0.000 0.264 92 M C 1.751 177.857 176.300 -0.324 0.000 1.067 92 M CA 1.043 56.155 55.300 -0.313 0.000 1.103 92 M CB -0.313 31.942 32.600 -0.575 0.000 1.402 92 M HN 0.132 nan 8.290 nan 0.000 0.444 93 I N 0.052 120.452 120.570 -0.283 0.000 2.584 93 I HA -0.044 4.126 4.170 0.000 0.000 0.255 93 I C 1.683 177.742 176.117 -0.097 0.000 1.145 93 I CA 0.427 61.615 61.300 -0.187 0.000 1.462 93 I CB -0.661 37.271 38.000 -0.113 0.000 1.102 93 I HN 0.082 nan 8.210 nan 0.000 0.433 94 A N 2.155 124.932 122.820 -0.072 0.000 2.900 94 A HA 0.402 4.722 4.320 0.000 0.000 0.246 94 A C 0.052 177.606 177.584 -0.050 0.000 1.725 94 A CA 0.024 52.036 52.037 -0.041 0.000 1.400 94 A CB -1.378 17.610 19.000 -0.020 0.000 0.973 94 A HN 0.498 nan 8.150 nan 0.000 0.635 95 R N -2.621 117.841 120.500 -0.063 0.000 7.179 95 R HA 0.014 4.354 4.340 0.000 0.000 0.241 95 R C -0.503 175.746 176.300 -0.085 0.000 0.872 95 R CA -0.483 55.580 56.100 -0.061 0.000 1.746 95 R CB -0.784 29.484 30.300 -0.054 0.000 1.180 95 R HN 0.182 nan 8.270 nan 0.000 0.875 96 R N 2.066 122.525 120.500 -0.069 0.000 2.333 96 R HA -0.134 4.206 4.340 0.000 0.000 0.213 96 R C -1.210 175.024 176.300 -0.111 0.000 0.711 96 R CA 0.786 56.840 56.100 -0.076 0.000 0.476 96 R CB -0.389 29.864 30.300 -0.077 0.000 1.300 96 R HN 0.655 nan 8.270 nan 0.000 0.536 97 P HA -0.158 nan 4.420 nan 0.000 0.229 97 P C 0.435 177.662 177.300 -0.122 0.000 1.150 97 P CA 0.883 63.894 63.100 -0.149 0.000 0.765 97 P CB 0.151 31.789 31.700 -0.103 0.000 0.783 98 E N 0.317 120.468 120.200 -0.081 0.000 2.331 98 E HA -0.162 4.188 4.350 0.000 0.000 0.199 98 E C 1.724 178.286 176.600 -0.064 0.000 1.008 98 E CA 0.865 57.232 56.400 -0.055 0.000 0.843 98 E CB -0.351 29.319 29.700 -0.050 0.000 0.761 98 E HN 0.437 nan 8.360 nan 0.000 0.507 99 R N 0.026 120.457 120.500 -0.115 0.000 2.334 99 R HA 0.096 4.436 4.340 0.000 0.000 0.212 99 R C 2.174 178.382 176.300 -0.153 0.000 0.897 99 R CA -0.061 55.971 56.100 -0.114 0.000 1.056 99 R CB 0.494 30.707 30.300 -0.144 0.000 1.046 99 R HN -0.049 nan 8.270 nan 0.000 0.513 100 V N 1.002 120.785 119.914 -0.219 0.000 2.379 100 V HA -0.171 3.949 4.120 0.000 0.000 0.245 100 V C 1.988 178.100 176.094 0.030 0.000 1.044 100 V CA 1.322 63.529 62.300 -0.155 0.000 1.036 100 V CB -0.174 31.480 31.823 -0.282 0.000 0.664 100 V HN 0.289 nan 8.190 nan 0.000 0.453 101 I N 0.389 120.962 120.570 0.006 0.000 3.176 101 I HA -0.120 4.050 4.170 0.000 0.000 0.275 101 I C 2.298 178.427 176.117 0.019 0.000 1.298 101 I CA 1.352 62.668 61.300 0.027 0.000 1.445 101 I CB -0.569 37.438 38.000 0.011 0.000 1.075 101 I HN 0.574 nan 8.210 nan 0.000 0.482 102 E N 1.940 122.163 120.200 0.039 0.000 2.110 102 E HA -0.111 4.239 4.350 0.000 0.000 0.193 102 E C 2.028 178.753 176.600 0.209 0.000 0.950 102 E CA 0.435 56.899 56.400 0.107 0.000 0.840 102 E CB 0.067 29.835 29.700 0.113 0.000 0.809 102 E HN 0.391 nan 8.360 nan 0.000 0.465 103 I N -1.004 119.663 120.570 0.162 0.000 3.684 103 I HA 0.325 4.495 4.170 0.000 0.000 0.304 103 I C 1.595 177.838 176.117 0.210 0.000 1.278 103 I CA 0.687 62.106 61.300 0.198 0.000 1.272 103 I CB 0.680 38.778 38.000 0.163 0.000 1.029 103 I HN 0.083 nan 8.210 nan 0.000 0.458 104 A N 0.123 123.053 122.820 0.183 0.000 2.275 104 A HA 0.354 4.674 4.320 0.000 0.000 0.212 104 A C 1.908 179.553 177.584 0.102 0.000 1.201 104 A CA 0.841 52.976 52.037 0.163 0.000 0.843 104 A CB -0.205 18.900 19.000 0.175 0.000 0.873 104 A HN 0.364 nan 8.150 nan 0.000 0.492 105 V N -1.373 118.595 119.914 0.089 0.000 3.432 105 V HA 0.171 4.291 4.120 0.000 0.000 0.298 105 V C 1.681 177.823 176.094 0.079 0.000 1.464 105 V CA 1.094 63.409 62.300 0.025 0.000 1.046 105 V CB 0.452 32.223 31.823 -0.086 0.000 0.887 105 V HN 0.407 nan 8.190 nan 0.000 0.441 106 K N 1.100 121.640 120.400 0.232 0.000 2.167 106 K HA 0.177 4.497 4.320 0.000 0.000 0.203 106 K C 1.886 178.586 176.600 0.166 0.000 1.052 106 K CA 1.765 58.247 56.287 0.324 0.000 0.956 106 K CB -0.668 32.062 32.500 0.384 0.000 0.735 106 K HN 0.409 nan 8.250 nan 0.000 0.451 107 G N 0.288 109.165 108.800 0.129 0.000 2.509 107 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 107 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 107 G C 1.326 176.264 174.900 0.063 0.000 1.124 107 G CA 0.801 45.953 45.100 0.087 0.000 0.776 107 G HN 0.284 nan 8.290 nan 0.000 0.547 108 M N -0.532 119.104 119.600 0.060 0.000 2.534 108 M HA 0.322 4.802 4.480 0.000 0.000 0.263 108 M C 0.538 176.854 176.300 0.027 0.000 1.152 108 M CA 0.185 55.504 55.300 0.032 0.000 1.145 108 M CB 0.189 32.797 32.600 0.014 0.000 1.333 108 M HN -0.021 nan 8.290 nan 0.000 0.477 109 L N 1.415 122.666 121.223 0.046 0.000 2.418 109 L HA 0.265 4.605 4.340 0.000 0.000 0.265 109 L C -2.052 174.852 176.870 0.056 0.000 1.143 109 L CA -1.832 53.036 54.840 0.047 0.000 0.809 109 L CB 0.186 42.290 42.059 0.075 0.000 1.124 109 L HN -0.095 nan 8.230 nan 0.000 0.456 110 P HA 0.348 nan 4.420 nan 0.000 0.328 110 P C -0.896 176.426 177.300 0.037 0.000 1.305 110 P CA -0.555 62.563 63.100 0.031 0.000 0.745 110 P CB 0.532 32.241 31.700 0.015 0.000 1.462 111 K N -2.237 118.179 120.400 0.027 0.000 1.888 111 K HA -0.201 4.119 4.320 0.000 0.000 0.330 111 K C 0.935 177.550 176.600 0.025 0.000 1.719 111 K CA 1.472 57.774 56.287 0.025 0.000 0.669 111 K CB -2.331 30.186 32.500 0.028 0.000 0.941 111 K HN 0.789 nan 8.250 nan 0.000 0.795 112 G N -0.799 108.015 108.800 0.023 0.000 4.120 112 G HA2 0.146 4.106 3.960 0.000 0.000 0.209 112 G HA3 0.146 4.106 3.960 0.000 0.000 0.209 112 G C -1.917 172.992 174.900 0.015 0.000 1.430 112 G CA 0.466 45.576 45.100 0.016 0.000 0.975 112 G HN 0.412 nan 8.290 nan 0.000 0.525 113 P HA 0.120 nan 4.420 nan 0.000 0.209 113 P C 1.933 179.250 177.300 0.029 0.000 1.203 113 P CA 0.454 63.567 63.100 0.021 0.000 0.916 113 P CB 0.018 31.731 31.700 0.021 0.000 0.763 114 L N -0.323 120.919 121.223 0.031 0.000 2.201 114 L HA 0.045 4.385 4.340 0.000 0.000 0.212 114 L C 2.167 179.062 176.870 0.041 0.000 1.105 114 L CA 1.966 56.826 54.840 0.034 0.000 0.775 114 L CB -1.489 40.588 42.059 0.030 0.000 0.913 114 L HN -0.030 nan 8.230 nan 0.000 0.440 115 G N -0.905 107.920 108.800 0.042 0.000 2.459 115 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 115 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 115 G C 1.693 176.650 174.900 0.094 0.000 1.183 115 G CA 0.702 45.837 45.100 0.059 0.000 0.776 115 G HN 0.273 nan 8.290 nan 0.000 0.552 116 R N 1.081 121.620 120.500 0.066 0.000 2.307 116 R HA 0.340 4.680 4.340 0.000 0.000 0.199 116 R C 2.457 178.817 176.300 0.100 0.000 1.000 116 R CA 0.948 57.087 56.100 0.065 0.000 1.023 116 R CB -0.651 29.640 30.300 -0.015 0.000 0.908 116 R HN 0.264 nan 8.270 nan 0.000 0.473 117 A N -0.009 122.860 122.820 0.081 0.000 1.872 117 A HA -0.071 4.249 4.320 0.000 0.000 0.214 117 A C 2.014 179.646 177.584 0.080 0.000 1.187 117 A CA 1.322 53.402 52.037 0.073 0.000 0.614 117 A CB -0.281 18.748 19.000 0.048 0.000 0.826 117 A HN 0.335 nan 8.150 nan 0.000 0.442 118 M N -2.138 117.503 119.600 0.068 0.000 2.254 118 M HA 0.003 4.483 4.480 0.000 0.000 0.265 118 M C 1.999 178.331 176.300 0.053 0.000 1.066 118 M CA 1.167 56.479 55.300 0.021 0.000 1.123 118 M CB -0.392 32.205 32.600 -0.005 0.000 1.388 118 M HN 0.430 nan 8.290 nan 0.000 0.425 119 F N 1.650 121.593 119.950 -0.013 0.000 2.120 119 F HA -0.230 4.297 4.527 0.000 0.000 0.300 119 F C 2.259 178.065 175.800 0.009 0.000 1.095 119 F CA 1.760 59.758 58.000 -0.004 0.000 1.249 119 F CB -0.231 38.770 39.000 0.002 0.000 0.995 119 F HN -0.011 nan 8.300 nan 0.000 0.480 120 R N 0.134 120.813 120.500 0.297 0.000 2.261 120 R HA -0.176 4.164 4.340 0.000 0.000 0.236 120 R C 1.747 178.164 176.300 0.196 0.000 1.141 120 R CA 1.309 57.549 56.100 0.234 0.000 1.001 120 R CB -0.351 30.062 30.300 0.190 0.000 0.866 120 R HN 0.306 nan 8.270 nan 0.000 0.468 121 K N 0.188 120.652 120.400 0.107 0.000 2.459 121 K HA 0.023 4.343 4.320 0.000 0.000 0.193 121 K C -0.003 176.588 176.600 -0.015 0.000 1.030 121 K CA 0.175 56.514 56.287 0.087 0.000 1.026 121 K CB 0.207 32.589 32.500 -0.197 0.000 0.809 121 K HN 0.024 nan 8.250 nan 0.000 0.504 122 L N 1.680 122.866 121.223 -0.060 0.000 2.282 122 L HA 0.254 4.594 4.340 0.000 0.000 0.288 122 L C -1.015 175.823 176.870 -0.055 0.000 1.033 122 L CA -0.343 54.421 54.840 -0.127 0.000 0.807 122 L CB 0.868 42.730 42.059 -0.328 0.000 1.209 122 L HN -0.256 nan 8.230 nan 0.000 0.423 123 K N 2.922 123.288 120.400 -0.057 0.000 2.259 123 K HA 0.566 4.886 4.320 0.000 0.000 0.249 123 K C -0.031 176.553 176.600 -0.025 0.000 0.942 123 K CA -0.416 55.828 56.287 -0.071 0.000 0.816 123 K CB 2.164 34.573 32.500 -0.152 0.000 1.155 123 K HN 0.313 nan 8.250 nan 0.000 0.428 124 V N 1.600 121.479 119.914 -0.060 0.000 3.159 124 V HA 0.258 4.378 4.120 0.000 0.000 0.234 124 V C -0.499 175.680 176.094 0.142 0.000 1.313 124 V CA 0.454 62.769 62.300 0.024 0.000 1.271 124 V CB -0.267 31.551 31.823 -0.008 0.000 1.053 124 V HN 0.803 nan 8.190 nan 0.000 0.476 125 Y N 0.734 121.068 120.300 0.057 0.000 3.085 125 Y HA -0.072 4.478 4.550 0.000 0.000 0.387 125 Y C 0.291 176.213 175.900 0.038 0.000 1.409 125 Y CA 0.978 59.116 58.100 0.064 0.000 1.315 125 Y CB -1.340 37.180 38.460 0.099 0.000 1.425 125 Y HN 0.652 nan 8.280 nan 0.000 0.449 126 A N 0.876 123.848 122.820 0.253 0.000 3.156 126 A HA 0.615 4.935 4.320 0.000 0.000 0.311 126 A C 0.167 177.812 177.584 0.101 0.000 1.129 126 A CA 0.353 52.467 52.037 0.128 0.000 0.809 126 A CB 0.321 19.369 19.000 0.081 0.000 1.257 126 A HN 2.330 nan 8.150 nan 0.000 0.491 127 G N 1.983 110.837 108.800 0.089 0.000 2.721 127 G HA2 -0.024 3.936 3.960 0.000 0.000 0.462 127 G HA3 -0.024 3.936 3.960 0.000 0.000 0.462 127 G C -0.136 174.789 174.900 0.041 0.000 1.062 127 G CA -0.382 44.752 45.100 0.057 0.000 1.233 127 G HN 1.190 nan 8.290 nan 0.000 0.545 128 N N 0.001 118.723 118.700 0.036 0.000 2.686 128 N HA -0.171 4.569 4.740 0.000 0.000 0.261 128 N C 0.002 175.518 175.510 0.011 0.000 1.001 128 N CA 2.255 55.321 53.050 0.027 0.000 0.764 128 N CB -0.440 38.063 38.487 0.025 0.000 0.898 128 N HN 1.308 nan 8.380 nan 0.000 0.544 129 E N -0.074 120.108 120.200 -0.029 0.000 2.539 129 E HA 0.279 4.629 4.350 0.000 0.000 0.332 129 E C -0.620 175.692 176.600 -0.481 0.000 0.910 129 E CA -0.755 55.563 56.400 -0.136 0.000 0.785 129 E CB 0.371 30.009 29.700 -0.102 0.000 1.406 129 E HN 0.394 nan 8.360 nan 0.000 0.391 130 H N 1.296 120.032 119.070 -0.558 0.000 2.821 130 H HA 0.543 5.099 4.556 0.000 0.000 0.373 130 H C -0.761 174.393 175.328 -0.290 0.000 1.165 130 H CA -1.177 54.412 56.048 -0.766 0.000 1.154 130 H CB 1.220 30.817 29.762 -0.274 0.000 1.765 130 H HN 0.232 nan 8.280 nan 0.000 0.549 131 N N 0.523 119.106 118.700 -0.195 0.000 2.336 131 N HA -0.033 4.707 4.740 0.000 0.000 0.189 131 N C 0.226 175.533 175.510 -0.338 0.000 1.113 131 N CA 0.080 52.964 53.050 -0.276 0.000 0.858 131 N CB 0.160 38.528 38.487 -0.198 0.000 0.970 131 N HN 0.622 nan 8.380 nan 0.000 0.471 132 H N -0.026 119.037 119.070 -0.011 0.000 2.660 132 H HA 0.332 4.888 4.556 0.000 0.000 0.310 132 H C 0.835 176.147 175.328 -0.027 0.000 1.080 132 H CA -0.146 55.919 56.048 0.029 0.000 1.145 132 H CB 0.288 30.176 29.762 0.210 0.000 1.432 132 H HN 0.155 nan 8.280 nan 0.000 0.542 133 A N 0.751 123.450 122.820 -0.202 0.000 2.208 133 A HA 0.195 4.515 4.320 0.000 0.000 0.209 133 A C 2.331 179.841 177.584 -0.124 0.000 1.161 133 A CA 0.767 52.703 52.037 -0.168 0.000 0.782 133 A CB -0.063 18.718 19.000 -0.365 0.000 0.816 133 A HN 0.441 nan 8.150 nan 0.000 0.477 134 A N -1.122 121.599 122.820 -0.166 0.000 2.123 134 A HA 0.069 4.389 4.320 0.000 0.000 0.214 134 A C 1.701 179.146 177.584 -0.232 0.000 1.152 134 A CA 0.872 52.806 52.037 -0.172 0.000 0.728 134 A CB -0.105 18.793 19.000 -0.170 0.000 0.814 134 A HN 0.379 nan 8.150 nan 0.000 0.464 135 Q N 0.152 119.750 119.800 -0.338 0.000 2.322 135 Q HA 0.087 4.427 4.340 0.000 0.000 0.203 135 Q C -0.248 175.512 176.000 -0.400 0.000 0.923 135 Q CA 0.183 55.613 55.803 -0.622 0.000 0.949 135 Q CB -0.123 27.782 28.738 -1.388 0.000 1.039 135 Q HN 0.594 nan 8.270 nan 0.000 0.496 136 Q N -0.146 119.551 119.800 -0.171 0.000 2.451 136 Q HA -0.166 4.174 4.340 0.000 0.000 0.305 136 Q C -2.045 173.957 176.000 0.003 0.000 1.345 136 Q CA 0.550 56.316 55.803 -0.063 0.000 0.854 136 Q CB -1.759 26.940 28.738 -0.064 0.000 1.162 136 Q HN 0.388 nan 8.270 nan 0.000 0.440 137 P HA 0.002 nan 4.420 nan 0.000 0.271 137 P C -0.209 177.139 177.300 0.080 0.000 1.233 137 P CA 0.427 63.600 63.100 0.120 0.000 0.764 137 P CB 0.663 32.457 31.700 0.156 0.000 0.825 138 Q N 3.156 122.986 119.800 0.049 0.000 2.303 138 Q HA 0.271 4.611 4.340 0.000 0.000 0.257 138 Q C 0.126 176.248 176.000 0.202 0.000 0.941 138 Q CA -0.786 55.077 55.803 0.098 0.000 0.931 138 Q CB 1.152 29.942 28.738 0.085 0.000 1.215 138 Q HN 0.332 nan 8.270 nan 0.000 0.437 139 V N 2.477 122.478 119.914 0.146 0.000 3.209 139 V HA 0.096 4.216 4.120 0.000 0.000 0.305 139 V C 0.076 176.262 176.094 0.154 0.000 1.127 139 V CA -0.189 62.191 62.300 0.132 0.000 1.235 139 V CB 0.268 32.135 31.823 0.073 0.000 0.987 139 V HN 0.690 nan 8.190 nan 0.000 0.499 140 L N 2.856 124.129 121.223 0.084 0.000 2.641 140 L HA 0.471 4.811 4.340 0.000 0.000 0.261 140 L C -1.594 175.256 176.870 -0.034 0.000 0.926 140 L CA -0.346 54.489 54.840 -0.008 0.000 0.917 140 L CB 1.977 43.956 42.059 -0.132 0.000 1.361 140 L HN 1.073 nan 8.230 nan 0.000 0.417 141 D N 5.590 125.964 120.400 -0.042 0.000 2.225 141 D HA 0.541 5.181 4.640 0.000 0.000 0.248 141 D C 0.711 176.976 176.300 -0.058 0.000 1.096 141 D CA -0.191 53.787 54.000 -0.037 0.000 0.863 141 D CB 1.902 42.688 40.800 -0.022 0.000 1.156 141 D HN 0.442 nan 8.370 nan 0.000 0.450 142 I N 0.000 120.540 120.570 -0.050 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.265 61.300 -0.058 0.000 1.566 142 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494