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 1nqp_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGKALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.076 176.094 -0.030 0.000 1.182 1 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 2 H N 2.854 121.907 119.070 -0.029 0.000 2.486 2 H HA 0.803 5.356 4.556 -0.005 0.000 0.239 2 H C -0.960 174.347 175.328 -0.035 0.000 1.480 2 H CA -0.571 55.460 56.048 -0.029 0.000 1.324 2 H CB 0.728 30.477 29.762 -0.022 0.000 1.486 2 H HN 0.931 nan 8.280 nan 0.000 0.544 3 L N 2.391 123.586 121.223 -0.046 0.000 2.334 3 L HA 0.434 4.771 4.340 -0.005 0.000 0.277 3 L C 1.391 178.233 176.870 -0.048 0.000 1.075 3 L CA -0.455 54.352 54.840 -0.056 0.000 0.804 3 L CB 1.972 43.982 42.059 -0.082 0.000 1.174 3 L HN 0.825 nan 8.230 nan 0.000 0.438 4 T N -0.379 114.148 114.554 -0.045 0.000 2.766 4 T HA 0.235 4.582 4.350 -0.005 0.000 0.295 4 T C -1.885 172.790 174.700 -0.042 0.000 1.024 4 T CA -1.280 60.798 62.100 -0.038 0.000 1.018 4 T CB 0.587 69.436 68.868 -0.033 0.000 1.002 4 T HN 0.426 nan 8.240 nan 0.000 0.532 5 P HA -0.048 nan 4.420 nan 0.000 0.215 5 P C 1.309 178.587 177.300 -0.037 0.000 1.153 5 P CA 0.971 64.051 63.100 -0.034 0.000 0.853 5 P CB 0.039 31.724 31.700 -0.026 0.000 0.788 6 E N -0.234 119.946 120.200 -0.034 0.000 2.077 6 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 6 E C 1.939 178.511 176.600 -0.046 0.000 0.989 6 E CA 1.175 57.554 56.400 -0.035 0.000 0.800 6 E CB -0.762 28.919 29.700 -0.030 0.000 0.746 6 E HN 0.407 nan 8.360 nan 0.000 0.452 7 E N 0.443 120.610 120.200 -0.056 0.000 2.077 7 E HA -0.191 4.156 4.350 -0.005 0.000 0.193 7 E C 1.992 178.531 176.600 -0.103 0.000 0.989 7 E CA 0.956 57.309 56.400 -0.078 0.000 0.800 7 E CB -0.058 29.595 29.700 -0.079 0.000 0.746 7 E HN 0.105 nan 8.360 nan 0.000 0.452 8 K N 0.646 120.992 120.400 -0.091 0.000 2.057 8 K HA -0.113 4.204 4.320 -0.005 0.000 0.207 8 K C 2.254 178.806 176.600 -0.080 0.000 1.049 8 K CA 1.356 57.582 56.287 -0.102 0.000 0.931 8 K CB 0.068 32.520 32.500 -0.081 0.000 0.714 8 K HN -0.070 nan 8.250 nan 0.000 0.440 9 S N 0.556 116.223 115.700 -0.054 0.000 2.368 9 S HA -0.132 4.335 4.470 -0.005 0.000 0.225 9 S C 2.002 176.587 174.600 -0.024 0.000 1.030 9 S CA 1.163 59.343 58.200 -0.032 0.000 0.999 9 S CB -0.239 62.947 63.200 -0.024 0.000 0.844 9 S HN 0.520 nan 8.310 nan 0.000 0.459 10 A N 1.141 123.939 122.820 -0.037 0.000 1.902 10 A HA -0.050 4.267 4.320 -0.005 0.000 0.217 10 A C 2.347 179.932 177.584 0.002 0.000 1.181 10 A CA 1.548 53.572 52.037 -0.022 0.000 0.623 10 A CB -0.919 18.058 19.000 -0.038 0.000 0.818 10 A HN 0.340 nan 8.150 nan 0.000 0.443 11 V N 0.634 120.495 119.914 -0.088 0.000 2.295 11 V HA -0.243 3.874 4.120 -0.005 0.000 0.246 11 V C 3.024 179.145 176.094 0.045 0.000 1.049 11 V CA 2.504 64.694 62.300 -0.183 0.000 1.024 11 V CB -1.448 30.079 31.823 -0.494 0.000 0.648 11 V HN 0.843 nan 8.190 nan 0.000 0.447 12 T N -1.203 113.360 114.554 0.015 0.000 2.867 12 T HA -0.070 4.277 4.350 -0.005 0.000 0.268 12 T C 1.900 176.691 174.700 0.150 0.000 1.057 12 T CA 1.340 63.497 62.100 0.096 0.000 1.136 12 T CB -0.382 68.503 68.868 0.028 0.000 0.874 12 T HN 0.447 nan 8.240 nan 0.000 0.466 13 A N 1.468 124.345 122.820 0.095 0.000 1.873 13 A HA 0.160 4.477 4.320 -0.005 0.000 0.215 13 A C 2.308 179.946 177.584 0.090 0.000 1.186 13 A CA 1.461 53.544 52.037 0.077 0.000 0.616 13 A CB -0.933 18.088 19.000 0.036 0.000 0.823 13 A HN 0.457 nan 8.150 nan 0.000 0.442 14 L N -1.363 119.921 121.223 0.103 0.000 2.056 14 L HA -0.097 4.240 4.340 -0.005 0.000 0.207 14 L C 2.294 179.258 176.870 0.157 0.000 1.078 14 L CA 1.634 56.471 54.840 -0.004 0.000 0.749 14 L CB -0.481 41.586 42.059 0.012 0.000 0.901 14 L HN 0.682 nan 8.230 nan 0.000 0.433 15 W N 0.251 121.638 121.300 0.146 0.000 2.392 15 W HA -0.131 4.525 4.660 -0.006 0.000 0.279 15 W C 1.885 178.482 176.519 0.129 0.000 1.225 15 W CA 1.219 58.670 57.345 0.176 0.000 1.233 15 W CB -0.283 29.288 29.460 0.186 0.000 1.122 15 W HN 0.391 nan 8.180 nan 0.000 0.561 16 G N 0.475 109.415 108.800 0.234 0.000 2.498 16 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.219 16 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.219 16 G C 1.409 176.353 174.900 0.074 0.000 1.119 16 G CA 0.533 45.713 45.100 0.132 0.000 0.766 16 G HN 0.260 nan 8.290 nan 0.000 0.552 17 K N -0.230 120.235 120.400 0.108 0.000 2.358 17 K HA 0.239 4.556 4.320 -0.005 0.000 0.197 17 K C -0.040 176.650 176.600 0.151 0.000 1.025 17 K CA -0.285 56.108 56.287 0.176 0.000 1.104 17 K CB 1.340 34.045 32.500 0.342 0.000 0.855 17 K HN 0.086 nan 8.250 nan 0.000 0.531 18 V N 3.233 123.121 119.914 -0.043 0.000 2.470 18 V HA -0.015 4.102 4.120 -0.005 0.000 0.276 18 V C 0.381 176.274 176.094 -0.335 0.000 1.040 18 V CA -0.715 61.413 62.300 -0.287 0.000 1.008 18 V CB 0.622 31.993 31.823 -0.753 0.000 0.990 18 V HN 0.307 nan 8.190 nan 0.000 0.477 19 N N 4.736 123.233 118.700 -0.337 0.000 2.423 19 N HA -0.013 4.724 4.740 -0.005 0.000 0.275 19 N C 1.014 176.382 175.510 -0.236 0.000 1.283 19 N CA 0.191 53.086 53.050 -0.258 0.000 0.932 19 N CB 1.506 39.826 38.487 -0.279 0.000 1.185 19 N HN 0.454 nan 8.380 nan 0.000 0.483 20 V N 3.037 122.849 119.914 -0.171 0.000 2.568 20 V HA -0.188 3.929 4.120 -0.005 0.000 0.253 20 V C 1.402 177.448 176.094 -0.080 0.000 1.072 20 V CA 1.579 63.810 62.300 -0.115 0.000 1.084 20 V CB -0.222 31.570 31.823 -0.052 0.000 0.676 20 V HN 0.630 nan 8.190 nan 0.000 0.469 21 D N -0.928 119.421 120.400 -0.085 0.000 2.348 21 D HA -0.002 4.635 4.640 -0.005 0.000 0.211 21 D C 1.855 178.110 176.300 -0.075 0.000 0.998 21 D CA 0.596 54.559 54.000 -0.063 0.000 0.873 21 D CB 0.525 41.294 40.800 -0.053 0.000 0.925 21 D HN 0.588 nan 8.370 nan 0.000 0.524 22 E N -0.312 119.818 120.200 -0.116 0.000 2.406 22 E HA 0.041 4.388 4.350 -0.005 0.000 0.204 22 E C 2.120 178.634 176.600 -0.142 0.000 0.820 22 E CA -0.012 56.315 56.400 -0.121 0.000 1.136 22 E CB 0.686 30.301 29.700 -0.141 0.000 1.129 22 E HN -0.103 nan 8.360 nan 0.000 0.530 23 V N 1.635 121.427 119.914 -0.204 0.000 2.324 23 V HA -0.247 3.870 4.120 -0.005 0.000 0.250 23 V C 2.336 178.351 176.094 -0.132 0.000 1.060 23 V CA 2.326 64.496 62.300 -0.217 0.000 1.042 23 V CB -0.942 30.690 31.823 -0.318 0.000 0.650 23 V HN 0.425 nan 8.190 nan 0.000 0.450 24 G N -0.190 108.559 108.800 -0.085 0.000 2.418 24 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.217 24 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.217 24 G C 1.608 176.499 174.900 -0.015 0.000 1.158 24 G CA 0.911 46.002 45.100 -0.016 0.000 0.771 24 G HN 0.598 nan 8.290 nan 0.000 0.545 25 G N 0.463 109.247 108.800 -0.027 0.000 2.408 25 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.217 25 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.217 25 G C 1.810 176.692 174.900 -0.031 0.000 1.150 25 G CA 1.022 46.113 45.100 -0.016 0.000 0.776 25 G HN 0.468 nan 8.290 nan 0.000 0.542 26 K N 0.445 120.813 120.400 -0.053 0.000 2.057 26 K HA 0.095 4.412 4.320 -0.005 0.000 0.206 26 K C 2.944 179.514 176.600 -0.050 0.000 1.050 26 K CA 0.927 57.181 56.287 -0.056 0.000 0.935 26 K CB -0.155 32.301 32.500 -0.074 0.000 0.715 26 K HN 0.261 nan 8.250 nan 0.000 0.439 27 A N 1.393 124.184 122.820 -0.048 0.000 1.873 27 A HA -0.144 4.173 4.320 -0.005 0.000 0.215 27 A C 2.093 179.676 177.584 -0.002 0.000 1.186 27 A CA 1.092 53.112 52.037 -0.030 0.000 0.616 27 A CB -0.566 18.413 19.000 -0.035 0.000 0.823 27 A HN 0.230 nan 8.150 nan 0.000 0.442 28 L N 0.293 121.517 121.223 0.002 0.000 2.046 28 L HA -0.039 4.298 4.340 -0.005 0.000 0.208 28 L C 2.370 179.207 176.870 -0.054 0.000 1.077 28 L CA 2.424 57.257 54.840 -0.012 0.000 0.747 28 L CB -1.144 40.904 42.059 -0.019 0.000 0.896 28 L HN 0.305 nan 8.230 nan 0.000 0.432 29 G N -0.860 107.910 108.800 -0.049 0.000 2.421 29 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.216 29 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.216 29 G C 1.774 176.636 174.900 -0.063 0.000 1.171 29 G CA 0.789 45.855 45.100 -0.056 0.000 0.775 29 G HN 0.398 nan 8.290 nan 0.000 0.543 30 R N -0.591 119.873 120.500 -0.059 0.000 2.120 30 R HA 0.022 4.359 4.340 -0.005 0.000 0.234 30 R C 2.492 178.744 176.300 -0.080 0.000 1.123 30 R CA 0.965 57.017 56.100 -0.081 0.000 0.975 30 R CB -0.423 29.830 30.300 -0.079 0.000 0.866 30 R HN 0.385 nan 8.270 nan 0.000 0.446 31 L N 1.039 122.256 121.223 -0.011 0.000 2.017 31 L HA -0.160 4.177 4.340 -0.005 0.000 0.208 31 L C 1.890 178.751 176.870 -0.015 0.000 1.073 31 L CA 1.693 56.577 54.840 0.073 0.000 0.745 31 L CB -0.250 41.871 42.059 0.104 0.000 0.894 31 L HN 0.127 nan 8.230 nan 0.000 0.432 32 L N -1.711 119.478 121.223 -0.056 0.000 2.201 32 L HA -0.164 4.173 4.340 -0.005 0.000 0.212 32 L C 2.262 179.068 176.870 -0.106 0.000 1.105 32 L CA 0.683 55.480 54.840 -0.073 0.000 0.775 32 L CB -0.529 41.484 42.059 -0.077 0.000 0.913 32 L HN 0.162 nan 8.230 nan 0.000 0.440 33 V N -1.361 118.477 119.914 -0.125 0.000 2.500 33 V HA -0.115 4.002 4.120 -0.005 0.000 0.243 33 V C 2.233 178.193 176.094 -0.224 0.000 1.039 33 V CA 0.907 63.123 62.300 -0.140 0.000 1.053 33 V CB 0.397 32.149 31.823 -0.118 0.000 0.695 33 V HN 0.138 nan 8.190 nan 0.000 0.463 34 V N -1.273 118.433 119.914 -0.347 0.000 2.591 34 V HA -0.085 4.032 4.120 -0.005 0.000 0.249 34 V C 0.702 176.284 176.094 -0.853 0.000 1.053 34 V CA 1.263 63.192 62.300 -0.618 0.000 1.068 34 V CB -0.535 30.789 31.823 -0.831 0.000 0.689 34 V HN 0.621 nan 8.190 nan 0.000 0.462 35 Y N -1.115 118.948 120.300 -0.395 0.000 2.658 35 Y HA 0.395 4.941 4.550 -0.006 0.000 0.362 35 Y C -1.761 173.588 175.900 -0.919 0.000 1.017 35 Y CA -3.110 54.422 58.100 -0.947 0.000 1.134 35 Y CB 0.284 38.096 38.460 -1.080 0.000 1.144 35 Y HN 0.153 nan 8.280 nan 0.000 0.655 36 P HA -0.269 nan 4.420 nan 0.000 0.220 36 P C 1.382 178.675 177.300 -0.011 0.000 1.155 36 P CA 2.486 65.522 63.100 -0.107 0.000 0.880 36 P CB -0.061 31.661 31.700 0.036 0.000 0.790 37 W N -0.216 121.165 121.300 0.136 0.000 2.387 37 W HA -0.147 4.514 4.660 0.001 0.000 0.272 37 W C 1.681 178.305 176.519 0.174 0.000 1.224 37 W CA 1.644 59.059 57.345 0.117 0.000 1.210 37 W CB -2.600 26.921 29.460 0.101 0.000 1.125 37 W HN -0.030 nan 8.180 nan 0.000 0.572 38 T N -1.621 112.873 114.554 -0.101 0.000 3.007 38 T HA -0.193 4.154 4.350 -0.005 0.000 0.270 38 T C 1.560 176.472 174.700 0.354 0.000 1.107 38 T CA 1.561 63.791 62.100 0.217 0.000 1.118 38 T CB -0.593 68.317 68.868 0.070 0.000 0.889 38 T HN 0.487 nan 8.240 nan 0.000 0.506 39 Q N 0.459 120.380 119.800 0.201 0.000 2.291 39 Q HA -0.017 4.320 4.340 -0.005 0.000 0.206 39 Q C 2.448 178.543 176.000 0.159 0.000 0.976 39 Q CA 0.908 56.836 55.803 0.208 0.000 0.875 39 Q CB -0.249 28.553 28.738 0.106 0.000 0.927 39 Q HN 0.559 nan 8.270 nan 0.000 0.450 40 R N -0.030 120.512 120.500 0.071 0.000 2.152 40 R HA -0.132 4.205 4.340 -0.005 0.000 0.232 40 R C 1.030 177.169 176.300 -0.268 0.000 1.117 40 R CA 1.041 57.072 56.100 -0.114 0.000 0.981 40 R CB 0.027 30.200 30.300 -0.212 0.000 0.870 40 R HN 0.189 nan 8.270 nan 0.000 0.451 41 F N -1.185 118.671 119.950 -0.157 0.000 2.811 41 F HA 0.107 4.629 4.527 -0.007 0.000 0.301 41 F C 0.123 175.425 175.800 -0.831 0.000 1.151 41 F CA 0.393 58.105 58.000 -0.481 0.000 1.412 41 F CB 0.485 39.088 39.000 -0.660 0.000 1.113 41 F HN -0.095 nan 8.300 nan 0.000 0.579 42 F N -0.601 119.306 119.950 -0.071 0.000 2.623 42 F HA 0.260 4.783 4.527 -0.006 0.000 0.361 42 F C 1.114 176.876 175.800 -0.062 0.000 1.469 42 F CA -0.814 57.004 58.000 -0.303 0.000 1.126 42 F CB -0.339 38.246 39.000 -0.692 0.000 1.221 42 F HN -0.075 nan 8.300 nan 0.000 0.536 43 E N -0.017 120.251 120.200 0.113 0.000 2.152 43 E HA -0.135 4.212 4.350 -0.005 0.000 0.192 43 E C 2.136 178.849 176.600 0.188 0.000 0.983 43 E CA 1.425 57.900 56.400 0.125 0.000 0.818 43 E CB 0.051 29.784 29.700 0.055 0.000 0.758 43 E HN 0.430 nan 8.360 nan 0.000 0.467 44 S N 0.343 116.190 115.700 0.246 0.000 2.515 44 S HA -0.080 4.387 4.470 -0.005 0.000 0.231 44 S C 1.536 176.328 174.600 0.321 0.000 0.987 44 S CA 0.324 58.671 58.200 0.246 0.000 0.936 44 S CB -0.316 63.019 63.200 0.225 0.000 0.766 44 S HN 0.083 nan 8.310 nan 0.000 0.528 45 F N 2.863 122.876 119.950 0.105 0.000 2.604 45 F HA 0.322 4.847 4.527 -0.003 0.000 0.298 45 F C 2.039 177.873 175.800 0.057 0.000 1.131 45 F CA -0.016 58.037 58.000 0.088 0.000 1.457 45 F CB -0.827 38.242 39.000 0.115 0.000 1.095 45 F HN 0.542 nan 8.300 nan 0.000 0.574 46 G N -0.201 108.730 108.800 0.218 0.000 2.578 46 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.232 46 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.232 46 G C -0.776 174.190 174.900 0.110 0.000 1.176 46 G CA -0.245 44.930 45.100 0.124 0.000 0.968 46 G HN 0.174 nan 8.290 nan 0.000 0.583 47 D N 1.499 121.947 120.400 0.080 0.000 2.344 47 D HA 0.523 5.160 4.640 -0.005 0.000 0.253 47 D C 0.886 177.223 176.300 0.063 0.000 1.255 47 D CA 0.124 54.161 54.000 0.061 0.000 0.894 47 D CB -0.032 40.792 40.800 0.040 0.000 1.067 47 D HN 0.489 nan 8.370 nan 0.000 0.492 48 L N 3.100 124.360 121.223 0.061 0.000 3.291 48 L HA 0.144 4.481 4.340 -0.005 0.000 0.307 48 L C 1.501 178.390 176.870 0.032 0.000 1.303 48 L CA -0.255 54.614 54.840 0.048 0.000 0.949 48 L CB 0.370 42.467 42.059 0.063 0.000 1.375 48 L HN 0.333 nan 8.230 nan 0.000 0.596 49 S N -1.642 114.074 115.700 0.027 0.000 2.446 49 S HA 0.054 4.521 4.470 -0.005 0.000 0.225 49 S C 0.945 175.552 174.600 0.010 0.000 1.016 49 S CA 0.682 58.894 58.200 0.020 0.000 0.943 49 S CB -0.054 63.158 63.200 0.021 0.000 0.786 49 S HN 0.474 nan 8.310 nan 0.000 0.508 50 T N -3.084 111.473 114.554 0.006 0.000 2.883 50 T HA 0.594 4.941 4.350 -0.005 0.000 0.296 50 T C -2.753 171.941 174.700 -0.010 0.000 1.117 50 T CA -1.715 60.383 62.100 -0.003 0.000 1.006 50 T CB 1.435 70.301 68.868 -0.002 0.000 1.191 50 T HN -0.271 nan 8.240 nan 0.000 0.508 51 P HA -0.071 nan 4.420 nan 0.000 0.215 51 P C 0.909 178.196 177.300 -0.022 0.000 1.157 51 P CA 1.175 64.257 63.100 -0.029 0.000 0.874 51 P CB -0.005 31.673 31.700 -0.037 0.000 0.790 52 D N -1.067 119.324 120.400 -0.016 0.000 2.144 52 D HA -0.113 4.524 4.640 -0.005 0.000 0.199 52 D C 1.973 178.269 176.300 -0.006 0.000 0.984 52 D CA 1.501 55.494 54.000 -0.012 0.000 0.834 52 D CB -0.820 39.974 40.800 -0.010 0.000 0.955 52 D HN 0.052 nan 8.370 nan 0.000 0.465 53 A N 0.474 123.293 122.820 -0.002 0.000 1.902 53 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 53 A C 2.508 180.099 177.584 0.011 0.000 1.181 53 A CA 1.173 53.214 52.037 0.007 0.000 0.623 53 A CB -0.708 18.299 19.000 0.012 0.000 0.818 53 A HN 0.139 nan 8.150 nan 0.000 0.443 54 V N 0.118 120.035 119.914 0.004 0.000 2.261 54 V HA -0.280 3.837 4.120 -0.005 0.000 0.246 54 V C 2.656 178.750 176.094 -0.001 0.000 1.047 54 V CA 2.056 64.358 62.300 0.003 0.000 1.015 54 V CB -0.685 31.128 31.823 -0.017 0.000 0.642 54 V HN 0.509 nan 8.190 nan 0.000 0.446 55 M N 0.553 120.145 119.600 -0.013 0.000 2.279 55 M HA -0.031 4.446 4.480 -0.005 0.000 0.264 55 M C 2.079 178.374 176.300 -0.009 0.000 1.062 55 M CA 1.845 57.136 55.300 -0.016 0.000 1.099 55 M CB -1.670 30.916 32.600 -0.022 0.000 1.394 55 M HN 0.442 nan 8.290 nan 0.000 0.426 56 G N -0.132 108.666 108.800 -0.004 0.000 2.939 56 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.210 56 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.210 56 G C 0.644 175.545 174.900 0.003 0.000 1.160 56 G CA -0.286 44.812 45.100 -0.003 0.000 0.770 56 G HN 0.397 nan 8.290 nan 0.000 0.543 57 N N 1.304 120.013 118.700 0.014 0.000 2.440 57 N HA 0.078 4.815 4.740 -0.005 0.000 0.265 57 N C -1.503 174.016 175.510 0.016 0.000 1.239 57 N CA -1.153 51.913 53.050 0.026 0.000 0.909 57 N CB 1.874 40.397 38.487 0.060 0.000 1.066 57 N HN -0.093 nan 8.380 nan 0.000 0.474 58 P HA -0.097 nan 4.420 nan 0.000 0.216 58 P C 0.796 178.070 177.300 -0.043 0.000 1.150 58 P CA 1.489 64.576 63.100 -0.022 0.000 0.837 58 P CB 0.336 32.017 31.700 -0.031 0.000 0.786 59 K N -0.799 119.546 120.400 -0.092 0.000 2.217 59 K HA -0.029 4.288 4.320 -0.005 0.000 0.202 59 K C 1.859 178.436 176.600 -0.038 0.000 1.051 59 K CA 0.893 57.026 56.287 -0.256 0.000 0.952 59 K CB -0.542 31.575 32.500 -0.638 0.000 0.736 59 K HN 0.030 nan 8.250 nan 0.000 0.453 60 V N 1.786 121.787 119.914 0.145 0.000 2.379 60 V HA -0.224 3.893 4.120 -0.005 0.000 0.245 60 V C 2.336 178.509 176.094 0.133 0.000 1.044 60 V CA 1.577 64.011 62.300 0.223 0.000 1.036 60 V CB -0.310 31.580 31.823 0.111 0.000 0.664 60 V HN 0.304 nan 8.190 nan 0.000 0.453 61 K N 0.408 120.846 120.400 0.064 0.000 2.025 61 K HA -0.143 4.174 4.320 -0.005 0.000 0.207 61 K C 2.212 178.839 176.600 0.044 0.000 1.049 61 K CA 1.526 57.832 56.287 0.032 0.000 0.933 61 K CB -0.330 32.172 32.500 0.004 0.000 0.714 61 K HN 0.391 nan 8.250 nan 0.000 0.438 62 A N 0.490 123.337 122.820 0.045 0.000 1.877 62 A HA -0.221 4.096 4.320 -0.005 0.000 0.216 62 A C 1.999 179.655 177.584 0.120 0.000 1.186 62 A CA 1.967 54.034 52.037 0.051 0.000 0.620 62 A CB -0.950 18.057 19.000 0.011 0.000 0.822 62 A HN 0.578 nan 8.150 nan 0.000 0.443 63 H N -0.331 118.795 119.070 0.093 0.000 2.389 63 H HA 0.019 4.572 4.556 -0.006 0.000 0.299 63 H C 2.152 177.581 175.328 0.168 0.000 1.081 63 H CA 1.516 57.683 56.048 0.198 0.000 1.345 63 H CB -0.599 29.424 29.762 0.436 0.000 1.393 63 H HN 0.342 nan 8.280 nan 0.000 0.520 64 G N 0.469 109.305 108.800 0.061 0.000 2.450 64 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.220 64 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.220 64 G C 1.706 176.607 174.900 0.000 0.000 1.130 64 G CA 0.699 45.799 45.100 -0.000 0.000 0.760 64 G HN 0.371 nan 8.290 nan 0.000 0.557 65 K N 0.222 120.630 120.400 0.012 0.000 2.057 65 K HA -0.071 4.246 4.320 -0.005 0.000 0.207 65 K C 2.625 179.252 176.600 0.045 0.000 1.049 65 K CA 1.088 57.392 56.287 0.027 0.000 0.931 65 K CB -0.077 32.440 32.500 0.027 0.000 0.714 65 K HN 0.146 nan 8.250 nan 0.000 0.440 66 K N 0.525 120.931 120.400 0.010 0.000 2.057 66 K HA -0.107 4.210 4.320 -0.005 0.000 0.207 66 K C 2.155 178.778 176.600 0.038 0.000 1.049 66 K CA 1.035 57.333 56.287 0.019 0.000 0.931 66 K CB -0.393 32.108 32.500 0.002 0.000 0.714 66 K HN 0.007 nan 8.250 nan 0.000 0.440 67 V N 1.855 121.760 119.914 -0.015 0.000 2.295 67 V HA -0.235 3.882 4.120 -0.005 0.000 0.246 67 V C 2.414 178.711 176.094 0.339 0.000 1.049 67 V CA 1.394 63.769 62.300 0.125 0.000 1.024 67 V CB -0.479 31.413 31.823 0.116 0.000 0.648 67 V HN 0.152 nan 8.190 nan 0.000 0.447 68 L N 1.193 122.594 121.223 0.297 0.000 2.083 68 L HA -0.046 4.291 4.340 -0.005 0.000 0.209 68 L C 2.370 179.510 176.870 0.449 0.000 1.083 68 L CA 2.272 57.365 54.840 0.420 0.000 0.752 68 L CB -1.161 41.028 42.059 0.217 0.000 0.899 68 L HN 0.306 nan 8.230 nan 0.000 0.433 69 G N -1.311 107.650 108.800 0.268 0.000 2.442 69 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.219 69 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.219 69 G C 1.593 176.599 174.900 0.177 0.000 1.141 69 G CA 0.762 45.988 45.100 0.210 0.000 0.763 69 G HN 0.597 nan 8.290 nan 0.000 0.554 70 A N 0.275 123.191 122.820 0.160 0.000 1.898 70 A HA 0.196 4.513 4.320 -0.005 0.000 0.216 70 A C 2.138 179.798 177.584 0.127 0.000 1.181 70 A CA 1.128 53.202 52.037 0.062 0.000 0.620 70 A CB -0.489 18.570 19.000 0.098 0.000 0.819 70 A HN 0.269 nan 8.150 nan 0.000 0.442 71 F N 0.227 120.309 119.950 0.219 0.000 2.171 71 F HA -0.149 4.374 4.527 -0.007 0.000 0.300 71 F C 2.975 178.736 175.800 -0.065 0.000 1.090 71 F CA 1.618 59.692 58.000 0.123 0.000 1.293 71 F CB -0.364 38.721 39.000 0.141 0.000 1.013 71 F HN 0.275 nan 8.300 nan 0.000 0.486 72 S N -0.190 115.661 115.700 0.253 0.000 2.368 72 S HA -0.194 4.273 4.470 -0.005 0.000 0.225 72 S C 1.881 176.484 174.600 0.006 0.000 1.030 72 S CA 1.791 60.067 58.200 0.126 0.000 0.999 72 S CB -0.410 63.027 63.200 0.396 0.000 0.844 72 S HN 0.296 nan 8.310 nan 0.000 0.459 73 D N 0.785 121.192 120.400 0.013 0.000 2.144 73 D HA -0.018 4.619 4.640 -0.005 0.000 0.199 73 D C 2.110 178.370 176.300 -0.067 0.000 0.984 73 D CA 1.257 55.226 54.000 -0.051 0.000 0.834 73 D CB -1.040 39.670 40.800 -0.150 0.000 0.955 73 D HN 0.549 nan 8.370 nan 0.000 0.465 74 G N 0.885 109.663 108.800 -0.036 0.000 2.418 74 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.217 74 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.217 74 G C 1.779 176.663 174.900 -0.026 0.000 1.158 74 G CA 0.211 45.356 45.100 0.074 0.000 0.771 74 G HN 0.256 nan 8.290 nan 0.000 0.545 75 L N 0.612 121.757 121.223 -0.129 0.000 2.191 75 L HA -0.020 4.317 4.340 -0.005 0.000 0.212 75 L C 3.241 179.990 176.870 -0.201 0.000 1.103 75 L CA 0.805 55.516 54.840 -0.215 0.000 0.769 75 L CB -0.235 41.585 42.059 -0.397 0.000 0.908 75 L HN 0.320 nan 8.230 nan 0.000 0.438 76 A N -1.798 120.889 122.820 -0.222 0.000 2.119 76 A HA -0.074 4.243 4.320 -0.005 0.000 0.216 76 A C 0.758 177.902 177.584 -0.734 0.000 1.152 76 A CA 0.811 52.599 52.037 -0.414 0.000 0.708 76 A CB -0.182 18.579 19.000 -0.398 0.000 0.805 76 A HN 0.452 nan 8.150 nan 0.000 0.460 77 H N -0.813 118.219 119.070 -0.064 0.000 2.600 77 H HA 0.254 4.807 4.556 -0.005 0.000 0.224 77 H C 0.323 175.623 175.328 -0.047 0.000 1.413 77 H CA -0.387 55.628 56.048 -0.056 0.000 1.401 77 H CB 0.004 29.727 29.762 -0.065 0.000 1.772 77 H HN 0.238 nan 8.280 nan 0.000 0.528 78 L N 0.473 121.698 121.223 0.003 0.000 2.353 78 L HA -0.156 4.181 4.340 -0.005 0.000 0.220 78 L C 1.703 178.576 176.870 0.006 0.000 1.133 78 L CA 1.307 56.142 54.840 -0.008 0.000 0.798 78 L CB 0.001 42.030 42.059 -0.049 0.000 0.922 78 L HN 0.358 nan 8.230 nan 0.000 0.445 79 D N -2.166 118.248 120.400 0.022 0.000 2.328 79 D HA -0.085 4.552 4.640 -0.005 0.000 0.221 79 D C 0.653 176.959 176.300 0.010 0.000 1.072 79 D CA 0.180 54.186 54.000 0.011 0.000 0.850 79 D CB -0.162 40.645 40.800 0.012 0.000 0.922 79 D HN 0.170 nan 8.370 nan 0.000 0.516 80 N N 0.010 118.724 118.700 0.024 0.000 2.622 80 N HA 0.140 4.877 4.740 -0.005 0.000 0.293 80 N C 0.706 176.222 175.510 0.011 0.000 1.788 80 N CA -0.155 52.893 53.050 -0.004 0.000 0.860 80 N CB -0.026 38.440 38.487 -0.036 0.000 1.388 80 N HN -0.044 nan 8.380 nan 0.000 0.496 81 L N 0.062 121.311 121.223 0.043 0.000 2.083 81 L HA -0.096 4.241 4.340 -0.005 0.000 0.209 81 L C 1.968 178.932 176.870 0.158 0.000 1.083 81 L CA 1.114 56.044 54.840 0.149 0.000 0.752 81 L CB -0.150 41.974 42.059 0.107 0.000 0.899 81 L HN 0.265 nan 8.230 nan 0.000 0.433 82 K N 0.064 120.461 120.400 -0.005 0.000 2.057 82 K HA -0.118 4.199 4.320 -0.005 0.000 0.207 82 K C 2.155 178.754 176.600 -0.000 0.000 1.049 82 K CA 1.375 57.616 56.287 -0.077 0.000 0.931 82 K CB -0.475 31.851 32.500 -0.290 0.000 0.714 82 K HN 0.392 nan 8.250 nan 0.000 0.440 83 G N 0.387 109.172 108.800 -0.024 0.000 2.403 83 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.216 83 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.216 83 G C 1.456 176.309 174.900 -0.080 0.000 1.154 83 G CA 1.027 46.104 45.100 -0.039 0.000 0.784 83 G HN 0.199 nan 8.290 nan 0.000 0.538 84 T N 0.846 115.327 114.554 -0.122 0.000 2.788 84 T HA -0.045 4.302 4.350 -0.005 0.000 0.268 84 T C 1.593 176.044 174.700 -0.416 0.000 1.044 84 T CA 0.774 62.700 62.100 -0.289 0.000 1.139 84 T CB -0.256 68.382 68.868 -0.384 0.000 0.867 84 T HN 0.242 nan 8.240 nan 0.000 0.454 85 F N 0.771 120.654 119.950 -0.113 0.000 2.693 85 F HA 0.503 5.028 4.527 -0.002 0.000 0.303 85 F C 2.033 177.769 175.800 -0.106 0.000 1.097 85 F CA -0.629 57.288 58.000 -0.138 0.000 1.330 85 F CB -0.517 38.358 39.000 -0.208 0.000 1.067 85 F HN 0.079 nan 8.300 nan 0.000 0.565 86 A N 0.167 123.012 122.820 0.041 0.000 1.859 86 A HA -0.243 4.074 4.320 -0.005 0.000 0.217 86 A C 2.347 179.936 177.584 0.008 0.000 1.198 86 A CA 2.724 54.780 52.037 0.031 0.000 0.629 86 A CB -1.215 17.791 19.000 0.010 0.000 0.830 86 A HN 0.313 nan 8.150 nan 0.000 0.446 87 T N 0.372 114.921 114.554 -0.008 0.000 2.746 87 T HA -0.080 4.267 4.350 -0.005 0.000 0.267 87 T C 1.822 176.540 174.700 0.029 0.000 1.039 87 T CA 1.490 63.588 62.100 -0.004 0.000 1.142 87 T CB -0.398 68.461 68.868 -0.016 0.000 0.866 87 T HN 0.355 nan 8.240 nan 0.000 0.444 88 L N 0.765 122.025 121.223 0.062 0.000 2.083 88 L HA -0.088 4.249 4.340 -0.005 0.000 0.209 88 L C 2.875 179.846 176.870 0.168 0.000 1.083 88 L CA 0.918 55.855 54.840 0.161 0.000 0.752 88 L CB -0.574 41.595 42.059 0.184 0.000 0.899 88 L HN 0.280 nan 8.230 nan 0.000 0.433 89 S N -0.130 115.587 115.700 0.030 0.000 2.356 89 S HA -0.208 4.259 4.470 -0.005 0.000 0.223 89 S C 1.830 176.389 174.600 -0.069 0.000 1.032 89 S CA 1.488 59.646 58.200 -0.069 0.000 1.005 89 S CB -0.094 63.054 63.200 -0.086 0.000 0.867 89 S HN 0.450 nan 8.310 nan 0.000 0.449 90 E N 0.319 120.486 120.200 -0.055 0.000 2.110 90 E HA -0.161 4.186 4.350 -0.005 0.000 0.193 90 E C 2.076 178.632 176.600 -0.073 0.000 0.988 90 E CA 1.245 57.594 56.400 -0.084 0.000 0.804 90 E CB -0.296 29.369 29.700 -0.058 0.000 0.745 90 E HN 0.415 nan 8.360 nan 0.000 0.458 91 L N 0.754 121.967 121.223 -0.015 0.000 1.976 91 L HA -0.181 4.156 4.340 -0.005 0.000 0.209 91 L C 1.998 178.806 176.870 -0.103 0.000 1.071 91 L CA 2.077 56.882 54.840 -0.058 0.000 0.746 91 L CB -0.518 41.506 42.059 -0.058 0.000 0.890 91 L HN 0.059 nan 8.230 nan 0.000 0.432 92 H N -1.806 117.243 119.070 -0.034 0.000 2.428 92 H HA -0.052 4.501 4.556 -0.005 0.000 0.296 92 H C 2.166 177.501 175.328 0.012 0.000 1.062 92 H CA 1.650 57.720 56.048 0.036 0.000 1.350 92 H CB -0.537 29.334 29.762 0.182 0.000 1.403 92 H HN 0.404 nan 8.280 nan 0.000 0.533 93 C N -0.003 119.285 119.300 -0.020 0.000 2.793 93 C HA -0.027 4.430 4.460 -0.005 0.000 0.285 93 C C 2.306 177.047 174.990 -0.415 0.000 1.325 93 C CA 0.448 59.286 59.018 -0.301 0.000 1.694 93 C CB -0.194 27.037 27.740 -0.849 0.000 2.151 93 C HN 0.583 nan 8.230 nan 0.000 0.532 94 D N 1.035 121.216 120.400 -0.366 0.000 2.178 94 D HA -0.078 4.559 4.640 -0.005 0.000 0.202 94 D C 2.040 178.084 176.300 -0.426 0.000 0.974 94 D CA 1.103 54.891 54.000 -0.354 0.000 0.841 94 D CB -0.220 40.479 40.800 -0.169 0.000 0.953 94 D HN 0.526 nan 8.370 nan 0.000 0.478 95 K N 0.420 120.643 120.400 -0.295 0.000 2.159 95 K HA 0.161 4.479 4.320 -0.005 0.000 0.210 95 K C 2.438 179.011 176.600 -0.045 0.000 1.026 95 K CA 0.071 56.280 56.287 -0.130 0.000 0.959 95 K CB -0.784 31.675 32.500 -0.068 0.000 0.890 95 K HN 0.118 nan 8.250 nan 0.000 0.459 96 L N 0.524 121.726 121.223 -0.035 0.000 2.291 96 L HA -0.035 4.302 4.340 -0.005 0.000 0.214 96 L C -0.119 176.939 176.870 0.313 0.000 1.120 96 L CA 0.636 55.553 54.840 0.129 0.000 0.799 96 L CB -0.922 41.138 42.059 0.003 0.000 0.925 96 L HN 0.423 nan 8.230 nan 0.000 0.446 97 H N -1.902 117.281 119.070 0.189 0.000 2.756 97 H HA -0.112 4.440 4.556 -0.006 0.000 0.315 97 H C -0.292 175.192 175.328 0.260 0.000 1.210 97 H CA -0.048 56.147 56.048 0.245 0.000 1.150 97 H CB -1.955 27.926 29.762 0.199 0.000 1.463 97 H HN 0.021 nan 8.280 nan 0.000 0.427 98 V N 0.853 120.883 119.914 0.194 0.000 2.508 98 V HA -0.011 4.106 4.120 -0.005 0.000 0.281 98 V C 1.071 177.114 176.094 -0.085 0.000 1.041 98 V CA -0.008 62.243 62.300 -0.081 0.000 1.016 98 V CB 1.103 32.715 31.823 -0.352 0.000 0.984 98 V HN 0.466 nan 8.190 nan 0.000 0.478 99 D N 6.498 126.854 120.400 -0.073 0.000 2.458 99 D HA 0.100 4.737 4.640 -0.005 0.000 0.243 99 D C -1.450 174.590 176.300 -0.432 0.000 1.146 99 D CA -0.974 52.921 54.000 -0.175 0.000 0.877 99 D CB 1.418 42.163 40.800 -0.093 0.000 1.176 99 D HN 0.280 nan 8.370 nan 0.000 0.461 100 P HA -0.204 nan 4.420 nan 0.000 0.217 100 P C 0.924 178.053 177.300 -0.285 0.000 1.151 100 P CA 1.060 63.917 63.100 -0.404 0.000 0.849 100 P CB 0.158 31.846 31.700 -0.020 0.000 0.787 101 E N -0.040 120.055 120.200 -0.175 0.000 2.160 101 E HA -0.217 4.130 4.350 -0.005 0.000 0.195 101 E C 1.699 178.248 176.600 -0.085 0.000 0.991 101 E CA 1.479 57.830 56.400 -0.081 0.000 0.810 101 E CB -1.019 28.644 29.700 -0.062 0.000 0.742 101 E HN 0.175 nan 8.360 nan 0.000 0.466 102 N N -0.385 118.217 118.700 -0.162 0.000 2.289 102 N HA -0.131 4.606 4.740 -0.005 0.000 0.184 102 N C 1.294 176.800 175.510 -0.007 0.000 1.016 102 N CA 0.955 53.947 53.050 -0.096 0.000 0.872 102 N CB -0.264 38.177 38.487 -0.078 0.000 0.973 102 N HN 0.242 nan 8.380 nan 0.000 0.433 103 F N 1.423 121.380 119.950 0.013 0.000 2.146 103 F HA 0.023 4.548 4.527 -0.003 0.000 0.298 103 F C 2.539 178.351 175.800 0.021 0.000 1.096 103 F CA 0.471 58.467 58.000 -0.007 0.000 1.275 103 F CB -0.760 38.210 39.000 -0.050 0.000 1.008 103 F HN -0.008 nan 8.300 nan 0.000 0.480 104 R N 0.605 121.223 120.500 0.196 0.000 2.092 104 R HA -0.110 4.227 4.340 -0.005 0.000 0.231 104 R C 2.157 178.512 176.300 0.091 0.000 1.119 104 R CA 1.016 57.194 56.100 0.129 0.000 0.970 104 R CB -0.365 29.988 30.300 0.087 0.000 0.864 104 R HN 0.293 nan 8.270 nan 0.000 0.440 105 L N 0.510 121.743 121.223 0.016 0.000 2.017 105 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 105 L C 2.460 179.368 176.870 0.063 0.000 1.073 105 L CA 0.777 55.570 54.840 -0.078 0.000 0.745 105 L CB -0.553 41.253 42.059 -0.422 0.000 0.894 105 L HN 0.266 nan 8.230 nan 0.000 0.432 106 L N 0.456 121.751 121.223 0.120 0.000 2.083 106 L HA -0.069 4.268 4.340 -0.005 0.000 0.209 106 L C 2.343 179.323 176.870 0.183 0.000 1.083 106 L CA 2.077 57.025 54.840 0.181 0.000 0.752 106 L CB -1.147 41.059 42.059 0.245 0.000 0.899 106 L HN 0.137 nan 8.230 nan 0.000 0.433 107 G N -0.848 108.085 108.800 0.223 0.000 2.418 107 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.217 107 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.217 107 G C 1.448 176.419 174.900 0.118 0.000 1.158 107 G CA 1.004 46.229 45.100 0.208 0.000 0.771 107 G HN 0.585 nan 8.290 nan 0.000 0.545 108 N N -0.267 118.508 118.700 0.125 0.000 2.270 108 N HA -0.047 4.690 4.740 -0.005 0.000 0.181 108 N C 2.144 177.711 175.510 0.095 0.000 1.016 108 N CA 0.545 53.665 53.050 0.116 0.000 0.870 108 N CB 0.059 38.623 38.487 0.127 0.000 0.979 108 N HN 0.171 nan 8.380 nan 0.000 0.431 109 V N 1.287 121.266 119.914 0.107 0.000 2.427 109 V HA -0.158 3.959 4.120 -0.005 0.000 0.248 109 V C 2.143 178.233 176.094 -0.006 0.000 1.051 109 V CA 1.017 63.361 62.300 0.073 0.000 1.048 109 V CB -0.361 31.531 31.823 0.115 0.000 0.666 109 V HN 0.297 nan 8.190 nan 0.000 0.456 110 L N 0.111 121.315 121.223 -0.032 0.000 2.046 110 L HA -0.110 4.227 4.340 -0.005 0.000 0.208 110 L C 2.341 179.129 176.870 -0.137 0.000 1.077 110 L CA 1.896 56.664 54.840 -0.120 0.000 0.747 110 L CB -0.553 41.351 42.059 -0.259 0.000 0.896 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 V N -1.211 118.661 119.914 -0.070 0.000 2.407 111 V HA -0.341 3.776 4.120 -0.005 0.000 0.248 111 V C 2.640 178.615 176.094 -0.198 0.000 1.055 111 V CA 1.834 64.086 62.300 -0.080 0.000 1.049 111 V CB -0.840 31.060 31.823 0.129 0.000 0.662 111 V HN 0.642 nan 8.190 nan 0.000 0.455 112 C N -0.727 118.519 119.300 -0.090 0.000 2.425 112 C HA -0.092 4.365 4.460 -0.005 0.000 0.277 112 C C 2.749 177.661 174.990 -0.131 0.000 1.280 112 C CA 0.796 59.761 59.018 -0.089 0.000 1.744 112 C CB -0.762 26.951 27.740 -0.045 0.000 1.989 112 C HN 0.446 nan 8.230 nan 0.000 0.491 113 V N 0.920 120.755 119.914 -0.131 0.000 2.427 113 V HA -0.200 3.917 4.120 -0.005 0.000 0.248 113 V C 2.298 178.297 176.094 -0.158 0.000 1.051 113 V CA 1.717 63.956 62.300 -0.101 0.000 1.048 113 V CB -0.566 31.191 31.823 -0.110 0.000 0.666 113 V HN 0.557 nan 8.190 nan 0.000 0.456 114 L N -0.028 121.005 121.223 -0.317 0.000 2.056 114 L HA -0.129 4.208 4.340 -0.005 0.000 0.207 114 L C 2.741 179.317 176.870 -0.489 0.000 1.078 114 L CA 1.517 56.124 54.840 -0.388 0.000 0.749 114 L CB -0.802 40.824 42.059 -0.722 0.000 0.901 114 L HN 0.356 nan 8.230 nan 0.000 0.433 115 A N -1.006 121.362 122.820 -0.752 0.000 1.902 115 A HA -0.279 4.038 4.320 -0.005 0.000 0.217 115 A C 2.244 179.810 177.584 -0.031 0.000 1.181 115 A CA 1.677 53.502 52.037 -0.354 0.000 0.623 115 A CB -0.987 17.942 19.000 -0.118 0.000 0.818 115 A HN 0.510 nan 8.150 nan 0.000 0.443 116 H N -2.070 116.914 119.070 -0.143 0.000 2.353 116 H HA -0.233 4.321 4.556 -0.004 0.000 0.300 116 H C 2.188 177.452 175.328 -0.108 0.000 1.090 116 H CA 2.082 58.073 56.048 -0.095 0.000 1.327 116 H CB -0.052 29.654 29.762 -0.093 0.000 1.383 116 H HN 0.731 nan 8.280 nan 0.000 0.508 117 H N -0.566 118.330 119.070 -0.290 0.000 2.363 117 H HA -0.076 4.477 4.556 -0.005 0.000 0.301 117 H C 1.504 176.539 175.328 -0.488 0.000 1.074 117 H CA 1.842 57.591 56.048 -0.498 0.000 1.354 117 H CB -0.201 29.166 29.762 -0.657 0.000 1.397 117 H HN 0.223 nan 8.280 nan 0.000 0.516 118 F N 0.013 119.842 119.950 -0.203 0.000 2.754 118 F HA 0.225 4.749 4.527 -0.006 0.000 0.297 118 F C 2.036 177.791 175.800 -0.076 0.000 1.122 118 F CA 0.677 58.585 58.000 -0.153 0.000 1.400 118 F CB -0.183 38.830 39.000 0.021 0.000 1.117 118 F HN 0.472 nan 8.300 nan 0.000 0.587 119 G N 1.511 110.363 108.800 0.087 0.000 2.611 119 G HA2 -0.462 3.495 3.960 -0.005 0.000 0.301 119 G HA3 -0.462 3.495 3.960 -0.005 0.000 0.301 119 G C 1.399 176.389 174.900 0.151 0.000 1.233 119 G CA 0.599 45.748 45.100 0.082 0.000 0.993 119 G HN 0.410 nan 8.290 nan 0.000 0.553 120 K N 1.481 121.942 120.400 0.101 0.000 2.360 120 K HA -0.076 4.241 4.320 -0.005 0.000 0.201 120 K C 2.088 178.751 176.600 0.104 0.000 1.046 120 K CA 2.204 58.547 56.287 0.093 0.000 0.945 120 K CB -0.136 32.397 32.500 0.055 0.000 0.750 120 K HN 0.696 nan 8.250 nan 0.000 0.464 121 E N 0.096 120.377 120.200 0.136 0.000 2.274 121 E HA -0.138 4.209 4.350 -0.005 0.000 0.194 121 E C -0.127 176.548 176.600 0.124 0.000 0.996 121 E CA 0.185 56.651 56.400 0.109 0.000 0.840 121 E CB -0.034 29.738 29.700 0.120 0.000 0.772 121 E HN 0.331 nan 8.360 nan 0.000 0.491 122 F N 2.995 122.972 119.950 0.045 0.000 2.640 122 F HA 0.115 4.638 4.527 -0.007 0.000 0.354 122 F C 0.159 175.983 175.800 0.040 0.000 1.213 122 F CA -0.302 57.718 58.000 0.033 0.000 1.314 122 F CB -0.469 38.578 39.000 0.078 0.000 1.679 122 F HN -0.150 nan 8.300 nan 0.000 0.622 123 T N 1.402 115.873 114.554 -0.139 0.000 2.802 123 T HA 0.156 4.503 4.350 -0.005 0.000 0.305 123 T C -1.567 173.008 174.700 -0.208 0.000 1.053 123 T CA -1.291 60.738 62.100 -0.119 0.000 1.058 123 T CB 1.007 69.828 68.868 -0.079 0.000 0.988 123 T HN 0.167 nan 8.240 nan 0.000 0.539 124 P HA -0.008 nan 4.420 nan 0.000 0.215 124 P C -1.473 175.756 177.300 -0.118 0.000 1.153 124 P CA 1.187 64.230 63.100 -0.096 0.000 0.853 124 P CB -1.029 30.648 31.700 -0.038 0.000 0.788 125 P HA -0.072 nan 4.420 nan 0.000 0.219 125 P C 1.559 178.787 177.300 -0.119 0.000 1.150 125 P CA 0.938 63.986 63.100 -0.087 0.000 0.814 125 P CB -0.362 31.300 31.700 -0.064 0.000 0.787 126 V N 0.037 119.839 119.914 -0.186 0.000 2.358 126 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 126 V C 2.715 178.655 176.094 -0.257 0.000 1.047 126 V CA 1.845 64.024 62.300 -0.201 0.000 1.035 126 V CB -1.165 30.499 31.823 -0.265 0.000 0.658 126 V HN 0.186 nan 8.190 nan 0.000 0.452 127 Q N 0.075 119.565 119.800 -0.517 0.000 2.084 127 Q HA -0.215 4.122 4.340 -0.005 0.000 0.202 127 Q C 2.259 178.247 176.000 -0.022 0.000 0.978 127 Q CA 1.985 57.569 55.803 -0.365 0.000 0.844 127 Q CB -0.291 28.288 28.738 -0.266 0.000 0.898 127 Q HN 0.614 nan 8.270 nan 0.000 0.426 128 A N 0.836 123.626 122.820 -0.050 0.000 1.908 128 A HA -0.173 4.144 4.320 -0.005 0.000 0.218 128 A C 2.277 179.862 177.584 0.002 0.000 1.181 128 A CA 1.856 53.890 52.037 -0.006 0.000 0.627 128 A CB -0.991 17.995 19.000 -0.025 0.000 0.818 128 A HN 0.585 nan 8.150 nan 0.000 0.445 129 A N -1.759 121.045 122.820 -0.027 0.000 1.898 129 A HA -0.052 4.265 4.320 -0.005 0.000 0.216 129 A C 2.080 179.613 177.584 -0.085 0.000 1.181 129 A CA 1.477 53.468 52.037 -0.077 0.000 0.620 129 A CB -0.765 18.155 19.000 -0.135 0.000 0.819 129 A HN 0.563 nan 8.150 nan 0.000 0.442 130 Y N 0.346 120.658 120.300 0.020 0.000 2.352 130 Y HA -0.179 4.367 4.550 -0.006 0.000 0.292 130 Y C 2.761 178.715 175.900 0.088 0.000 1.136 130 Y CA 1.637 59.790 58.100 0.089 0.000 1.227 130 Y CB 0.013 38.605 38.460 0.221 0.000 0.991 130 Y HN 0.331 nan 8.280 nan 0.000 0.545 131 Q N 0.356 120.278 119.800 0.204 0.000 2.167 131 Q HA -0.166 4.171 4.340 -0.005 0.000 0.202 131 Q C 1.944 177.998 176.000 0.091 0.000 0.970 131 Q CA 1.246 57.138 55.803 0.148 0.000 0.855 131 Q CB -0.220 28.586 28.738 0.113 0.000 0.911 131 Q HN 0.521 nan 8.270 nan 0.000 0.438 132 K N 0.032 120.460 120.400 0.046 0.000 2.057 132 K HA -0.061 4.256 4.320 -0.005 0.000 0.206 132 K C 2.226 178.831 176.600 0.009 0.000 1.050 132 K CA 1.062 57.356 56.287 0.012 0.000 0.935 132 K CB -0.028 32.460 32.500 -0.021 0.000 0.715 132 K HN -0.021 nan 8.250 nan 0.000 0.439 133 V N 1.602 121.518 119.914 0.002 0.000 2.261 133 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 133 V C 2.429 178.578 176.094 0.092 0.000 1.047 133 V CA 1.989 64.293 62.300 0.007 0.000 1.015 133 V CB -0.562 31.229 31.823 -0.053 0.000 0.642 133 V HN 0.242 nan 8.190 nan 0.000 0.446 134 V N -0.852 119.166 119.914 0.173 0.000 2.626 134 V HA -0.077 4.040 4.120 -0.005 0.000 0.252 134 V C 2.417 178.582 176.094 0.118 0.000 1.067 134 V CA 1.764 64.206 62.300 0.236 0.000 1.081 134 V CB -1.253 30.724 31.823 0.256 0.000 0.686 134 V HN 0.379 nan 8.190 nan 0.000 0.468 135 A N 1.426 124.294 122.820 0.080 0.000 1.898 135 A HA 0.115 4.432 4.320 -0.005 0.000 0.216 135 A C 2.381 179.965 177.584 0.001 0.000 1.181 135 A CA 1.776 53.842 52.037 0.048 0.000 0.620 135 A CB -1.420 17.607 19.000 0.044 0.000 0.819 135 A HN 0.670 nan 8.150 nan 0.000 0.442 136 G N -0.577 108.212 108.800 -0.019 0.000 2.402 136 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.216 136 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.216 136 G C 1.497 176.298 174.900 -0.165 0.000 1.162 136 G CA 1.209 46.271 45.100 -0.062 0.000 0.777 136 G HN 0.298 nan 8.290 nan 0.000 0.539 137 V N 1.548 121.326 119.914 -0.226 0.000 2.307 137 V HA -0.112 4.005 4.120 -0.005 0.000 0.245 137 V C 3.328 179.049 176.094 -0.621 0.000 1.045 137 V CA 1.982 63.925 62.300 -0.595 0.000 1.024 137 V CB -0.829 30.618 31.823 -0.625 0.000 0.651 137 V HN 0.465 nan 8.190 nan 0.000 0.449 138 A N -0.119 122.524 122.820 -0.296 0.000 1.902 138 A HA -0.271 4.046 4.320 -0.005 0.000 0.217 138 A C 2.189 179.700 177.584 -0.123 0.000 1.181 138 A CA 2.122 54.053 52.037 -0.176 0.000 0.623 138 A CB -0.768 18.268 19.000 0.061 0.000 0.818 138 A HN 0.593 nan 8.150 nan 0.000 0.443 139 N N -0.020 118.643 118.700 -0.062 0.000 2.142 139 N HA -0.120 4.617 4.740 -0.005 0.000 0.186 139 N C 1.972 177.451 175.510 -0.052 0.000 1.023 139 N CA 1.272 54.353 53.050 0.051 0.000 0.852 139 N CB -0.172 38.349 38.487 0.058 0.000 0.998 139 N HN 0.428 nan 8.380 nan 0.000 0.424 140 A N 1.252 123.945 122.820 -0.211 0.000 1.902 140 A HA -0.068 4.249 4.320 -0.005 0.000 0.217 140 A C 2.291 179.716 177.584 -0.264 0.000 1.181 140 A CA 0.805 52.704 52.037 -0.230 0.000 0.623 140 A CB -0.671 18.184 19.000 -0.242 0.000 0.818 140 A HN 0.267 nan 8.150 nan 0.000 0.443 141 L N -1.040 119.867 121.223 -0.526 0.000 2.201 141 L HA -0.107 4.230 4.340 -0.005 0.000 0.212 141 L C 2.531 179.137 176.870 -0.441 0.000 1.105 141 L CA 0.942 55.380 54.840 -0.669 0.000 0.775 141 L CB -0.134 41.137 42.059 -1.314 0.000 0.913 141 L HN 0.420 nan 8.230 nan 0.000 0.440 142 A N -2.532 120.169 122.820 -0.197 0.000 2.345 142 A HA -0.068 4.249 4.320 -0.005 0.000 0.225 142 A C 1.854 179.217 177.584 -0.369 0.000 1.243 142 A CA -0.108 51.939 52.037 0.017 0.000 0.875 142 A CB -0.830 18.353 19.000 0.306 0.000 0.929 142 A HN 0.442 nan 8.150 nan 0.000 0.502 143 H N 0.529 119.375 119.070 -0.373 0.000 2.426 143 H HA -0.101 4.452 4.556 -0.006 0.000 0.298 143 H C 0.971 176.141 175.328 -0.264 0.000 1.107 143 H CA 1.190 57.054 56.048 -0.306 0.000 1.298 143 H CB 0.294 29.980 29.762 -0.126 0.000 1.377 143 H HN 0.205 nan 8.280 nan 0.000 0.519 144 K N 0.444 120.654 120.400 -0.318 0.000 2.574 144 K HA -0.104 4.213 4.320 -0.005 0.000 0.193 144 K C 0.510 176.940 176.600 -0.284 0.000 1.035 144 K CA 0.577 56.653 56.287 -0.351 0.000 0.982 144 K CB -0.064 32.214 32.500 -0.371 0.000 0.795 144 K HN 0.517 nan 8.250 nan 0.000 0.491 145 Y N -0.890 119.299 120.300 -0.185 0.000 2.444 145 Y HA 0.171 4.722 4.550 0.000 0.000 0.249 145 Y C 0.789 176.755 175.900 0.109 0.000 1.134 145 Y CA -0.520 57.549 58.100 -0.051 0.000 1.261 145 Y CB 0.179 38.631 38.460 -0.012 0.000 1.143 145 Y HN 0.118 nan 8.280 nan 0.000 0.523 146 H N 0.000 119.153 119.070 0.138 0.000 2.539 146 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 146 H CA 0.000 56.109 56.048 0.102 0.000 1.023 146 H CB 0.000 29.863 29.762 0.168 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496