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 1cbl_1_A DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR 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 0.000 176.114 176.094 0.034 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 2 H N 5.765 124.813 119.070 -0.036 0.000 2.641 2 H HA 0.647 5.208 4.556 0.007 0.000 0.295 2 H C -1.369 173.934 175.328 -0.043 0.000 1.070 2 H CA -0.310 55.716 56.048 -0.037 0.000 1.257 2 H CB 0.970 30.715 29.762 -0.028 0.000 1.393 2 H HN 0.526 nan 8.280 nan 0.000 0.464 3 L N 4.349 125.293 121.223 -0.466 0.000 2.334 3 L HA 0.225 4.571 4.340 0.009 0.000 0.276 3 L C 0.971 177.555 176.870 -0.476 0.000 1.014 3 L CA -0.952 53.668 54.840 -0.366 0.000 0.815 3 L CB 2.035 43.950 42.059 -0.240 0.000 1.268 3 L HN 0.613 nan 8.230 nan 0.000 0.428 4 T N -1.457 112.914 114.554 -0.304 0.000 2.860 4 T HA 0.186 4.541 4.350 0.009 0.000 0.299 4 T C -1.608 172.995 174.700 -0.162 0.000 1.045 4 T CA -1.449 60.524 62.100 -0.211 0.000 1.071 4 T CB 1.018 69.824 68.868 -0.104 0.000 0.985 4 T HN 0.454 nan 8.240 nan 0.000 0.537 5 P HA -0.086 nan 4.420 nan 0.000 0.221 5 P C 0.856 178.110 177.300 -0.077 0.000 1.145 5 P CA 1.115 64.162 63.100 -0.089 0.000 0.795 5 P CB 0.123 31.787 31.700 -0.060 0.000 0.775 6 E N 0.226 120.383 120.200 -0.071 0.000 2.107 6 E HA -0.121 4.234 4.350 0.009 0.000 0.191 6 E C 2.129 178.686 176.600 -0.070 0.000 0.982 6 E CA 0.931 57.297 56.400 -0.057 0.000 0.809 6 E CB -0.473 29.200 29.700 -0.045 0.000 0.756 6 E HN 0.396 nan 8.360 nan 0.000 0.459 7 E N 0.811 120.955 120.200 -0.093 0.000 2.046 7 E HA -0.114 4.241 4.350 0.009 0.000 0.190 7 E C 1.826 178.344 176.600 -0.137 0.000 0.982 7 E CA 0.783 57.114 56.400 -0.114 0.000 0.800 7 E CB 0.080 29.701 29.700 -0.131 0.000 0.756 7 E HN 0.119 nan 8.360 nan 0.000 0.449 8 K N 0.587 120.902 120.400 -0.141 0.000 2.103 8 K HA -0.135 4.190 4.320 0.009 0.000 0.207 8 K C 2.374 178.909 176.600 -0.108 0.000 1.048 8 K CA 1.631 57.832 56.287 -0.143 0.000 0.930 8 K CB -0.220 32.199 32.500 -0.135 0.000 0.716 8 K HN 0.106 nan 8.250 nan 0.000 0.444 9 S N 1.310 116.962 115.700 -0.079 0.000 2.371 9 S HA -0.023 4.452 4.470 0.009 0.000 0.224 9 S C 2.390 176.971 174.600 -0.031 0.000 1.029 9 S CA 0.763 58.935 58.200 -0.047 0.000 0.978 9 S CB -0.296 62.882 63.200 -0.036 0.000 0.833 9 S HN 0.328 nan 8.310 nan 0.000 0.466 10 A N 1.783 124.580 122.820 -0.039 0.000 1.933 10 A HA 0.026 4.352 4.320 0.009 0.000 0.218 10 A C 2.376 179.968 177.584 0.013 0.000 1.175 10 A CA 1.620 53.651 52.037 -0.011 0.000 0.628 10 A CB -1.135 17.851 19.000 -0.024 0.000 0.814 10 A HN 0.382 nan 8.150 nan 0.000 0.444 11 V N -0.441 119.420 119.914 -0.089 0.000 2.237 11 V HA -0.256 3.869 4.120 0.009 0.000 0.245 11 V C 2.766 178.895 176.094 0.059 0.000 1.046 11 V CA 2.594 64.775 62.300 -0.198 0.000 1.007 11 V CB -1.341 30.214 31.823 -0.446 0.000 0.638 11 V HN 0.604 nan 8.190 nan 0.000 0.445 12 T N 0.467 115.031 114.554 0.017 0.000 2.624 12 T HA -0.273 4.083 4.350 0.009 0.000 0.268 12 T C 1.996 176.785 174.700 0.148 0.000 1.041 12 T CA 2.011 64.165 62.100 0.090 0.000 1.159 12 T CB -0.558 68.319 68.868 0.015 0.000 0.863 12 T HN 0.588 nan 8.240 nan 0.000 0.434 13 A N 0.685 123.557 122.820 0.086 0.000 1.933 13 A HA 0.011 4.336 4.320 0.009 0.000 0.218 13 A C 2.273 179.890 177.584 0.056 0.000 1.175 13 A CA 1.369 53.444 52.037 0.063 0.000 0.628 13 A CB -0.754 18.261 19.000 0.024 0.000 0.814 13 A HN 0.439 nan 8.150 nan 0.000 0.444 14 L N -1.418 119.854 121.223 0.081 0.000 2.109 14 L HA -0.084 4.262 4.340 0.009 0.000 0.207 14 L C 2.302 179.187 176.870 0.025 0.000 1.086 14 L CA 1.528 56.306 54.840 -0.103 0.000 0.760 14 L CB -0.407 41.593 42.059 -0.098 0.000 0.910 14 L HN 0.676 nan 8.230 nan 0.000 0.437 15 W N 0.497 121.865 121.300 0.114 0.000 2.338 15 W HA -0.197 4.469 4.660 0.009 0.000 0.304 15 W C 1.940 178.541 176.519 0.136 0.000 1.212 15 W CA 1.477 58.935 57.345 0.189 0.000 1.264 15 W CB -0.408 29.198 29.460 0.245 0.000 1.142 15 W HN 0.389 nan 8.180 nan 0.000 0.512 16 G N 0.470 109.359 108.800 0.148 0.000 2.501 16 G HA2 -0.272 3.693 3.960 0.009 0.000 0.220 16 G HA3 -0.272 3.693 3.960 0.009 0.000 0.220 16 G C 1.372 176.276 174.900 0.006 0.000 1.114 16 G CA 0.689 45.824 45.100 0.058 0.000 0.757 16 G HN 0.265 nan 8.290 nan 0.000 0.559 17 K N -0.620 119.786 120.400 0.011 0.000 2.374 17 K HA 0.295 4.620 4.320 0.009 0.000 0.196 17 K C 0.019 176.722 176.600 0.171 0.000 1.023 17 K CA -0.301 56.040 56.287 0.089 0.000 1.103 17 K CB 1.216 33.798 32.500 0.137 0.000 0.848 17 K HN 0.102 nan 8.250 nan 0.000 0.528 18 V N 2.351 122.269 119.914 0.006 0.000 2.465 18 V HA 0.076 4.202 4.120 0.009 0.000 0.279 18 V C -0.387 175.589 176.094 -0.198 0.000 1.045 18 V CA -0.825 61.419 62.300 -0.093 0.000 0.938 18 V CB 1.207 32.738 31.823 -0.486 0.000 0.986 18 V HN 0.212 nan 8.190 nan 0.000 0.467 19 N N 4.874 123.509 118.700 -0.107 0.000 2.482 19 N HA 0.124 4.869 4.740 0.009 0.000 0.242 19 N C 0.709 176.118 175.510 -0.167 0.000 1.100 19 N CA -0.136 52.847 53.050 -0.111 0.000 0.946 19 N CB 1.239 39.693 38.487 -0.055 0.000 1.227 19 N HN 0.353 nan 8.380 nan 0.000 0.508 20 V N 2.078 121.892 119.914 -0.167 0.000 2.688 20 V HA -0.223 3.902 4.120 0.009 0.000 0.256 20 V C 1.382 177.441 176.094 -0.059 0.000 1.084 20 V CA 1.507 63.744 62.300 -0.106 0.000 1.103 20 V CB -0.523 31.298 31.823 -0.003 0.000 0.688 20 V HN 0.592 nan 8.190 nan 0.000 0.480 21 D N 0.257 120.621 120.400 -0.059 0.000 2.081 21 D HA -0.188 4.457 4.640 0.009 0.000 0.194 21 D C 2.254 178.512 176.300 -0.069 0.000 0.986 21 D CA 1.687 55.660 54.000 -0.045 0.000 0.837 21 D CB -0.427 40.350 40.800 -0.037 0.000 0.985 21 D HN 0.601 nan 8.370 nan 0.000 0.448 22 E N 0.849 120.994 120.200 -0.091 0.000 2.153 22 E HA -0.141 4.214 4.350 0.009 0.000 0.194 22 E C 1.979 178.479 176.600 -0.166 0.000 0.988 22 E CA 0.945 57.274 56.400 -0.118 0.000 0.811 22 E CB 0.084 29.709 29.700 -0.125 0.000 0.746 22 E HN 0.074 nan 8.360 nan 0.000 0.466 23 V N 0.928 120.726 119.914 -0.194 0.000 2.346 23 V HA -0.070 4.055 4.120 0.009 0.000 0.244 23 V C 2.584 178.597 176.094 -0.134 0.000 1.037 23 V CA 1.627 63.795 62.300 -0.220 0.000 1.029 23 V CB -0.862 30.797 31.823 -0.273 0.000 0.663 23 V HN 0.488 nan 8.190 nan 0.000 0.454 24 G N 0.462 109.212 108.800 -0.084 0.000 2.476 24 G HA2 -0.230 3.735 3.960 0.009 0.000 0.218 24 G HA3 -0.230 3.735 3.960 0.009 0.000 0.218 24 G C 1.616 176.475 174.900 -0.067 0.000 1.164 24 G CA 1.162 46.231 45.100 -0.051 0.000 0.768 24 G HN 0.590 nan 8.290 nan 0.000 0.560 25 G N -0.247 108.511 108.800 -0.071 0.000 2.422 25 G HA2 -0.068 3.898 3.960 0.009 0.000 0.218 25 G HA3 -0.068 3.898 3.960 0.009 0.000 0.218 25 G C 1.639 176.487 174.900 -0.087 0.000 1.140 25 G CA 0.945 46.004 45.100 -0.068 0.000 0.775 25 G HN 0.399 nan 8.290 nan 0.000 0.545 26 E N 0.517 120.650 120.200 -0.111 0.000 2.107 26 E HA 0.007 4.363 4.350 0.009 0.000 0.191 26 E C 2.891 179.412 176.600 -0.131 0.000 0.982 26 E CA 0.848 57.170 56.400 -0.131 0.000 0.809 26 E CB -0.070 29.528 29.700 -0.170 0.000 0.756 26 E HN 0.336 nan 8.360 nan 0.000 0.459 27 A N 1.071 123.818 122.820 -0.123 0.000 1.854 27 A HA -0.136 4.190 4.320 0.009 0.000 0.214 27 A C 2.203 179.736 177.584 -0.085 0.000 1.192 27 A CA 0.933 52.905 52.037 -0.108 0.000 0.611 27 A CB -0.662 18.273 19.000 -0.108 0.000 0.832 27 A HN 0.244 nan 8.150 nan 0.000 0.442 28 L N 0.152 121.325 121.223 -0.083 0.000 2.042 28 L HA -0.059 4.287 4.340 0.009 0.000 0.210 28 L C 2.417 179.219 176.870 -0.113 0.000 1.076 28 L CA 2.274 57.059 54.840 -0.092 0.000 0.749 28 L CB -0.845 41.156 42.059 -0.097 0.000 0.893 28 L HN 0.333 nan 8.230 nan 0.000 0.432 29 G N -1.274 107.464 108.800 -0.104 0.000 2.402 29 G HA2 -0.208 3.757 3.960 0.009 0.000 0.216 29 G HA3 -0.208 3.757 3.960 0.009 0.000 0.216 29 G C 1.743 176.581 174.900 -0.103 0.000 1.162 29 G CA 0.549 45.589 45.100 -0.100 0.000 0.777 29 G HN 0.347 nan 8.290 nan 0.000 0.539 30 R N -0.608 119.827 120.500 -0.109 0.000 2.092 30 R HA 0.029 4.374 4.340 0.009 0.000 0.231 30 R C 2.458 178.698 176.300 -0.101 0.000 1.119 30 R CA 0.910 56.937 56.100 -0.121 0.000 0.970 30 R CB -0.517 29.703 30.300 -0.134 0.000 0.864 30 R HN 0.356 nan 8.270 nan 0.000 0.440 31 L N 1.414 122.606 121.223 -0.051 0.000 1.990 31 L HA -0.215 4.131 4.340 0.009 0.000 0.213 31 L C 2.002 178.846 176.870 -0.043 0.000 1.072 31 L CA 1.815 56.667 54.840 0.020 0.000 0.755 31 L CB -0.445 41.627 42.059 0.022 0.000 0.889 31 L HN 0.138 nan 8.230 nan 0.000 0.432 32 L N -1.855 119.325 121.223 -0.071 0.000 2.131 32 L HA -0.177 4.168 4.340 0.009 0.000 0.210 32 L C 2.348 179.149 176.870 -0.116 0.000 1.092 32 L CA 0.846 55.641 54.840 -0.075 0.000 0.759 32 L CB -0.812 41.215 42.059 -0.053 0.000 0.903 32 L HN 0.184 nan 8.230 nan 0.000 0.435 33 V N -0.746 119.087 119.914 -0.135 0.000 2.407 33 V HA -0.141 3.984 4.120 0.009 0.000 0.245 33 V C 2.339 178.294 176.094 -0.232 0.000 1.041 33 V CA 1.115 63.324 62.300 -0.152 0.000 1.040 33 V CB 0.222 31.966 31.823 -0.131 0.000 0.671 33 V HN 0.178 nan 8.190 nan 0.000 0.455 34 V N -1.737 117.972 119.914 -0.341 0.000 2.488 34 V HA -0.058 4.068 4.120 0.009 0.000 0.246 34 V C 0.743 176.329 176.094 -0.847 0.000 1.046 34 V CA 1.143 63.086 62.300 -0.595 0.000 1.053 34 V CB -0.511 30.866 31.823 -0.745 0.000 0.679 34 V HN 0.572 nan 8.190 nan 0.000 0.458 35 Y N 0.645 120.662 120.300 -0.473 0.000 2.837 35 Y HA 0.394 4.960 4.550 0.027 0.000 0.356 35 Y C -1.642 173.610 175.900 -1.079 0.000 1.035 35 Y CA -3.203 54.225 58.100 -1.120 0.000 1.165 35 Y CB 0.403 38.231 38.460 -1.053 0.000 1.147 35 Y HN 0.141 nan 8.280 nan 0.000 0.628 36 P HA -0.208 nan 4.420 nan 0.000 0.220 36 P C 1.129 178.406 177.300 -0.039 0.000 1.144 36 P CA 1.655 64.649 63.100 -0.178 0.000 0.800 36 P CB -0.059 31.620 31.700 -0.034 0.000 0.772 37 W N 1.039 122.404 121.300 0.107 0.000 2.421 37 W HA -0.104 4.556 4.660 0.001 0.000 0.270 37 W C 1.690 178.281 176.519 0.120 0.000 1.233 37 W CA 1.565 58.958 57.345 0.080 0.000 1.226 37 W CB -2.613 26.888 29.460 0.067 0.000 1.121 37 W HN -0.044 nan 8.180 nan 0.000 0.579 38 T N -1.496 113.038 114.554 -0.032 0.000 3.007 38 T HA -0.191 4.164 4.350 0.009 0.000 0.270 38 T C 1.514 176.415 174.700 0.334 0.000 1.107 38 T CA 1.528 63.761 62.100 0.222 0.000 1.118 38 T CB -0.578 68.346 68.868 0.093 0.000 0.889 38 T HN 0.429 nan 8.240 nan 0.000 0.506 39 Q N 0.749 120.664 119.800 0.191 0.000 2.226 39 Q HA -0.057 4.288 4.340 0.009 0.000 0.204 39 Q C 2.365 178.437 176.000 0.119 0.000 0.975 39 Q CA 1.256 57.181 55.803 0.202 0.000 0.866 39 Q CB -0.307 28.492 28.738 0.103 0.000 0.915 39 Q HN 0.548 nan 8.270 nan 0.000 0.440 40 R N 0.355 120.864 120.500 0.015 0.000 2.170 40 R HA -0.164 4.182 4.340 0.009 0.000 0.242 40 R C 1.054 177.136 176.300 -0.364 0.000 1.145 40 R CA 1.475 57.464 56.100 -0.185 0.000 0.984 40 R CB -0.293 29.845 30.300 -0.270 0.000 0.869 40 R HN 0.183 nan 8.270 nan 0.000 0.455 41 F N -1.393 118.393 119.950 -0.273 0.000 2.710 41 F HA 0.169 4.698 4.527 0.003 0.000 0.298 41 F C 0.502 175.701 175.800 -1.002 0.000 1.137 41 F CA 0.415 58.025 58.000 -0.650 0.000 1.444 41 F CB 0.295 38.737 39.000 -0.931 0.000 1.111 41 F HN -0.051 nan 8.300 nan 0.000 0.580 42 F N -0.706 119.155 119.950 -0.149 0.000 2.764 42 F HA 0.223 4.753 4.527 0.005 0.000 0.310 42 F C 1.465 177.137 175.800 -0.214 0.000 1.124 42 F CA -0.717 57.017 58.000 -0.443 0.000 1.252 42 F CB -0.577 38.110 39.000 -0.522 0.000 1.010 42 F HN -0.076 nan 8.300 nan 0.000 0.518 43 E N 0.259 120.456 120.200 -0.005 0.000 2.118 43 E HA -0.188 4.167 4.350 0.009 0.000 0.195 43 E C 2.123 178.788 176.600 0.107 0.000 0.992 43 E CA 1.700 58.128 56.400 0.047 0.000 0.804 43 E CB -0.103 29.596 29.700 -0.002 0.000 0.741 43 E HN 0.380 nan 8.360 nan 0.000 0.458 44 S N 0.128 115.903 115.700 0.124 0.000 2.595 44 S HA -0.062 4.414 4.470 0.009 0.000 0.235 44 S C 1.401 176.231 174.600 0.383 0.000 0.974 44 S CA 0.326 58.650 58.200 0.207 0.000 0.942 44 S CB -0.214 63.097 63.200 0.184 0.000 0.766 44 S HN 0.082 nan 8.310 nan 0.000 0.536 45 F N 2.440 122.449 119.950 0.098 0.000 2.743 45 F HA 0.441 4.975 4.527 0.012 0.000 0.297 45 F C 1.833 177.668 175.800 0.057 0.000 1.131 45 F CA -0.287 57.768 58.000 0.091 0.000 1.426 45 F CB -0.408 38.669 39.000 0.128 0.000 1.116 45 F HN 0.522 nan 8.300 nan 0.000 0.583 46 G N 0.030 108.969 108.800 0.232 0.000 2.337 46 G HA2 -0.141 3.824 3.960 0.009 0.000 0.197 46 G HA3 -0.141 3.824 3.960 0.009 0.000 0.197 46 G C -1.249 173.716 174.900 0.107 0.000 1.238 46 G CA -0.548 44.629 45.100 0.129 0.000 1.119 46 G HN 0.232 nan 8.290 nan 0.000 0.514 47 D N 0.082 120.526 120.400 0.073 0.000 2.351 47 D HA 0.534 5.180 4.640 0.009 0.000 0.251 47 D C 1.075 177.409 176.300 0.056 0.000 1.137 47 D CA -0.171 53.861 54.000 0.055 0.000 0.879 47 D CB 0.544 41.365 40.800 0.036 0.000 1.181 47 D HN 0.542 nan 8.370 nan 0.000 0.448 48 L N 3.155 124.408 121.223 0.051 0.000 3.439 48 L HA 0.125 4.471 4.340 0.009 0.000 0.313 48 L C 1.665 178.550 176.870 0.025 0.000 1.292 48 L CA -0.171 54.694 54.840 0.042 0.000 1.020 48 L CB 0.160 42.256 42.059 0.063 0.000 1.424 48 L HN 0.533 nan 8.230 nan 0.000 0.612 49 S N -0.830 114.883 115.700 0.021 0.000 2.423 49 S HA -0.037 4.438 4.470 0.009 0.000 0.231 49 S C 1.034 175.637 174.600 0.004 0.000 1.014 49 S CA 0.999 59.207 58.200 0.014 0.000 0.965 49 S CB -0.331 62.878 63.200 0.014 0.000 0.785 49 S HN 0.483 nan 8.310 nan 0.000 0.495 50 T N -2.965 111.589 114.554 0.000 0.000 2.916 50 T HA 0.611 4.966 4.350 0.009 0.000 0.292 50 T C -2.599 172.091 174.700 -0.018 0.000 1.055 50 T CA -1.989 60.105 62.100 -0.009 0.000 1.009 50 T CB 1.689 70.552 68.868 -0.009 0.000 1.118 50 T HN -0.208 nan 8.240 nan 0.000 0.497 51 P HA -0.151 nan 4.420 nan 0.000 0.215 51 P C 1.188 178.466 177.300 -0.037 0.000 1.163 51 P CA 1.376 64.451 63.100 -0.042 0.000 0.894 51 P CB -0.022 31.649 31.700 -0.049 0.000 0.791 52 D N -0.315 120.068 120.400 -0.030 0.000 2.116 52 D HA -0.194 4.451 4.640 0.009 0.000 0.193 52 D C 1.962 178.251 176.300 -0.019 0.000 0.998 52 D CA 1.782 55.767 54.000 -0.025 0.000 0.836 52 D CB -0.733 40.055 40.800 -0.020 0.000 0.951 52 D HN 0.130 nan 8.370 nan 0.000 0.449 53 A N 1.192 124.005 122.820 -0.012 0.000 1.908 53 A HA -0.132 4.194 4.320 0.009 0.000 0.218 53 A C 2.661 180.245 177.584 -0.001 0.000 1.181 53 A CA 1.318 53.354 52.037 -0.002 0.000 0.627 53 A CB -0.813 18.190 19.000 0.006 0.000 0.818 53 A HN 0.144 nan 8.150 nan 0.000 0.445 54 V N 0.145 120.053 119.914 -0.010 0.000 2.237 54 V HA -0.304 3.821 4.120 0.009 0.000 0.245 54 V C 2.679 178.758 176.094 -0.026 0.000 1.046 54 V CA 2.111 64.401 62.300 -0.016 0.000 1.007 54 V CB -0.728 31.075 31.823 -0.034 0.000 0.638 54 V HN 0.523 nan 8.190 nan 0.000 0.445 55 M N 0.605 120.182 119.600 -0.039 0.000 2.213 55 M HA -0.073 4.413 4.480 0.009 0.000 0.263 55 M C 2.202 178.481 176.300 -0.035 0.000 1.062 55 M CA 1.996 57.269 55.300 -0.046 0.000 1.105 55 M CB -1.778 30.789 32.600 -0.055 0.000 1.385 55 M HN 0.474 nan 8.290 nan 0.000 0.417 56 G N 0.019 108.804 108.800 -0.025 0.000 2.551 56 G HA2 -0.118 3.847 3.960 0.009 0.000 0.216 56 G HA3 -0.118 3.847 3.960 0.009 0.000 0.216 56 G C 0.843 175.735 174.900 -0.013 0.000 1.137 56 G CA -0.185 44.903 45.100 -0.019 0.000 0.798 56 G HN 0.414 nan 8.290 nan 0.000 0.536 57 N N 1.436 120.134 118.700 -0.004 0.000 2.417 57 N HA 0.051 4.796 4.740 0.009 0.000 0.272 57 N C -1.542 173.962 175.510 -0.009 0.000 1.304 57 N CA -1.058 51.997 53.050 0.008 0.000 0.906 57 N CB 1.713 40.227 38.487 0.045 0.000 1.135 57 N HN -0.018 nan 8.380 nan 0.000 0.483 58 P HA -0.102 nan 4.420 nan 0.000 0.220 58 P C 0.836 178.087 177.300 -0.083 0.000 1.148 58 P CA 1.255 64.328 63.100 -0.046 0.000 0.803 58 P CB 0.333 32.005 31.700 -0.046 0.000 0.782 59 K N -0.837 119.479 120.400 -0.140 0.000 2.228 59 K HA 0.040 4.365 4.320 0.009 0.000 0.202 59 K C 1.930 178.415 176.600 -0.192 0.000 1.051 59 K CA 0.735 56.808 56.287 -0.357 0.000 0.960 59 K CB -0.886 31.120 32.500 -0.824 0.000 0.743 59 K HN 0.115 nan 8.250 nan 0.000 0.458 60 V N 2.536 122.469 119.914 0.031 0.000 2.255 60 V HA -0.230 3.895 4.120 0.009 0.000 0.243 60 V C 2.191 178.313 176.094 0.047 0.000 1.038 60 V CA 1.685 64.058 62.300 0.123 0.000 1.008 60 V CB -0.363 31.494 31.823 0.056 0.000 0.645 60 V HN 0.317 nan 8.190 nan 0.000 0.449 61 K N 0.883 121.283 120.400 0.000 0.000 2.044 61 K HA -0.203 4.123 4.320 0.009 0.000 0.210 61 K C 2.237 178.833 176.600 -0.007 0.000 1.049 61 K CA 1.785 58.061 56.287 -0.018 0.000 0.927 61 K CB -0.560 31.922 32.500 -0.029 0.000 0.713 61 K HN 0.457 nan 8.250 nan 0.000 0.443 62 A N 1.141 123.955 122.820 -0.009 0.000 1.969 62 A HA -0.191 4.134 4.320 0.009 0.000 0.218 62 A C 1.985 179.601 177.584 0.052 0.000 1.169 62 A CA 1.652 53.689 52.037 -0.000 0.000 0.635 62 A CB -0.645 18.335 19.000 -0.033 0.000 0.810 62 A HN 0.392 nan 8.150 nan 0.000 0.445 63 H N -0.351 118.737 119.070 0.030 0.000 2.395 63 H HA 0.050 4.611 4.556 0.007 0.000 0.299 63 H C 2.171 177.562 175.328 0.106 0.000 1.070 63 H CA 1.536 57.671 56.048 0.146 0.000 1.356 63 H CB -0.523 29.482 29.762 0.405 0.000 1.401 63 H HN 0.326 nan 8.280 nan 0.000 0.524 64 G N 0.911 109.709 108.800 -0.002 0.000 2.491 64 G HA2 -0.368 3.597 3.960 0.009 0.000 0.218 64 G HA3 -0.368 3.597 3.960 0.009 0.000 0.218 64 G C 1.733 176.597 174.900 -0.060 0.000 1.180 64 G CA 0.943 46.010 45.100 -0.055 0.000 0.774 64 G HN 0.419 nan 8.290 nan 0.000 0.562 65 K N 0.614 120.993 120.400 -0.035 0.000 2.113 65 K HA -0.153 4.173 4.320 0.009 0.000 0.208 65 K C 2.437 179.040 176.600 0.004 0.000 1.047 65 K CA 1.743 58.026 56.287 -0.008 0.000 0.928 65 K CB -0.222 32.277 32.500 -0.002 0.000 0.716 65 K HN 0.332 nan 8.250 nan 0.000 0.446 66 K N 0.152 120.528 120.400 -0.041 0.000 2.103 66 K HA -0.058 4.268 4.320 0.009 0.000 0.204 66 K C 1.942 178.533 176.600 -0.015 0.000 1.052 66 K CA 0.799 57.069 56.287 -0.028 0.000 0.945 66 K CB 0.190 32.636 32.500 -0.090 0.000 0.722 66 K HN -0.032 nan 8.250 nan 0.000 0.443 67 V N 1.331 121.183 119.914 -0.103 0.000 2.323 67 V HA -0.215 3.911 4.120 0.009 0.000 0.244 67 V C 2.203 178.367 176.094 0.118 0.000 1.041 67 V CA 1.339 63.634 62.300 -0.008 0.000 1.025 67 V CB -0.257 31.529 31.823 -0.061 0.000 0.656 67 V HN 0.377 nan 8.190 nan 0.000 0.451 68 L N 0.179 121.469 121.223 0.111 0.000 2.141 68 L HA -0.068 4.277 4.340 0.009 0.000 0.209 68 L C 2.527 179.609 176.870 0.354 0.000 1.094 68 L CA 1.709 56.696 54.840 0.244 0.000 0.763 68 L CB -1.234 40.945 42.059 0.200 0.000 0.908 68 L HN 0.496 nan 8.230 nan 0.000 0.437 69 G N -0.129 108.810 108.800 0.232 0.000 2.514 69 G HA2 -0.329 3.636 3.960 0.009 0.000 0.217 69 G HA3 -0.329 3.636 3.960 0.009 0.000 0.217 69 G C 1.731 176.778 174.900 0.244 0.000 1.198 69 G CA 0.954 46.183 45.100 0.215 0.000 0.780 69 G HN 0.485 nan 8.290 nan 0.000 0.565 70 A N 0.035 123.000 122.820 0.242 0.000 1.940 70 A HA 0.045 4.371 4.320 0.009 0.000 0.219 70 A C 2.185 179.985 177.584 0.361 0.000 1.176 70 A CA 1.659 53.862 52.037 0.277 0.000 0.631 70 A CB -0.559 18.628 19.000 0.311 0.000 0.814 70 A HN 0.359 nan 8.150 nan 0.000 0.446 71 F N 1.482 121.555 119.950 0.206 0.000 2.026 71 F HA -0.215 4.315 4.527 0.005 0.000 0.296 71 F C 2.688 178.535 175.800 0.078 0.000 1.133 71 F CA 2.148 60.238 58.000 0.151 0.000 1.188 71 F CB -0.619 38.424 39.000 0.071 0.000 0.968 71 F HN 0.223 nan 8.300 nan 0.000 0.476 72 S N 0.123 116.004 115.700 0.302 0.000 2.413 72 S HA -0.269 4.206 4.470 0.009 0.000 0.237 72 S C 1.395 176.030 174.600 0.059 0.000 1.044 72 S CA 1.699 60.019 58.200 0.201 0.000 1.024 72 S CB -0.608 62.889 63.200 0.495 0.000 0.829 72 S HN 0.505 nan 8.310 nan 0.000 0.475 73 D N 0.439 120.889 120.400 0.082 0.000 2.323 73 D HA 0.100 4.745 4.640 0.009 0.000 0.209 73 D C 1.995 178.305 176.300 0.018 0.000 0.973 73 D CA 0.804 54.841 54.000 0.062 0.000 0.874 73 D CB -0.654 40.182 40.800 0.060 0.000 0.930 73 D HN 0.485 nan 8.370 nan 0.000 0.521 74 G N 0.721 109.464 108.800 -0.094 0.000 2.430 74 G HA2 -0.093 3.872 3.960 0.009 0.000 0.216 74 G HA3 -0.093 3.872 3.960 0.009 0.000 0.216 74 G C 1.682 176.485 174.900 -0.162 0.000 1.146 74 G CA -0.107 44.884 45.100 -0.182 0.000 0.793 74 G HN 0.202 nan 8.290 nan 0.000 0.537 75 L N 0.694 121.750 121.223 -0.278 0.000 2.081 75 L HA -0.152 4.193 4.340 0.009 0.000 0.212 75 L C 3.216 179.925 176.870 -0.269 0.000 1.080 75 L CA 1.264 55.907 54.840 -0.329 0.000 0.754 75 L CB -0.293 41.509 42.059 -0.429 0.000 0.893 75 L HN 0.347 nan 8.230 nan 0.000 0.433 76 A N -1.319 121.321 122.820 -0.300 0.000 2.168 76 A HA -0.123 4.202 4.320 0.009 0.000 0.215 76 A C 0.570 177.657 177.584 -0.828 0.000 1.152 76 A CA 0.856 52.582 52.037 -0.520 0.000 0.716 76 A CB -0.596 18.077 19.000 -0.546 0.000 0.794 76 A HN 0.635 nan 8.150 nan 0.000 0.465 77 H N -1.598 117.373 119.070 -0.164 0.000 2.790 77 H HA 0.350 4.910 4.556 0.008 0.000 0.232 77 H C 0.631 175.866 175.328 -0.154 0.000 1.313 77 H CA -0.483 55.469 56.048 -0.159 0.000 1.011 77 H CB -0.266 29.380 29.762 -0.193 0.000 2.105 77 H HN 0.207 nan 8.280 nan 0.000 0.580 78 L N -0.029 121.136 121.223 -0.097 0.000 2.447 78 L HA -0.171 4.174 4.340 0.009 0.000 0.225 78 L C 1.871 178.707 176.870 -0.057 0.000 1.148 78 L CA 1.484 56.267 54.840 -0.095 0.000 0.808 78 L CB -0.025 41.950 42.059 -0.139 0.000 0.928 78 L HN 0.445 nan 8.230 nan 0.000 0.448 79 D N 0.434 120.808 120.400 -0.043 0.000 2.091 79 D HA -0.159 4.487 4.640 0.009 0.000 0.199 79 D C 0.982 177.270 176.300 -0.019 0.000 0.980 79 D CA 0.856 54.841 54.000 -0.024 0.000 0.831 79 D CB 0.260 41.045 40.800 -0.024 0.000 0.987 79 D HN 0.235 nan 8.370 nan 0.000 0.460 80 N N -0.360 118.329 118.700 -0.018 0.000 2.577 80 N HA 0.138 4.883 4.740 0.009 0.000 0.275 80 N C 0.036 175.498 175.510 -0.079 0.000 1.091 80 N CA -0.278 52.744 53.050 -0.047 0.000 0.843 80 N CB 0.891 39.343 38.487 -0.059 0.000 1.295 80 N HN 0.088 nan 8.380 nan 0.000 0.530 81 L N 2.788 123.986 121.223 -0.042 0.000 2.316 81 L HA 0.136 4.481 4.340 0.009 0.000 0.207 81 L C 1.992 178.899 176.870 0.062 0.000 1.070 81 L CA 0.474 55.328 54.840 0.025 0.000 0.820 81 L CB -0.059 42.098 42.059 0.162 0.000 0.992 81 L HN 0.386 nan 8.230 nan 0.000 0.466 82 K N 0.644 121.032 120.400 -0.020 0.000 2.103 82 K HA -0.118 4.207 4.320 0.009 0.000 0.207 82 K C 1.974 178.527 176.600 -0.078 0.000 1.048 82 K CA 1.502 57.725 56.287 -0.107 0.000 0.930 82 K CB -0.678 31.639 32.500 -0.306 0.000 0.716 82 K HN 0.338 nan 8.250 nan 0.000 0.444 83 G N -0.488 108.250 108.800 -0.104 0.000 2.408 83 G HA2 -0.166 3.799 3.960 0.009 0.000 0.213 83 G HA3 -0.166 3.799 3.960 0.009 0.000 0.213 83 G C 1.460 176.248 174.900 -0.188 0.000 1.177 83 G CA 0.966 45.997 45.100 -0.114 0.000 0.802 83 G HN 0.224 nan 8.290 nan 0.000 0.533 84 T N 1.557 115.920 114.554 -0.320 0.000 2.635 84 T HA -0.147 4.208 4.350 0.009 0.000 0.267 84 T C 1.812 176.207 174.700 -0.507 0.000 1.040 84 T CA 1.237 63.001 62.100 -0.560 0.000 1.156 84 T CB -0.357 68.001 68.868 -0.850 0.000 0.863 84 T HN 0.181 nan 8.240 nan 0.000 0.430 85 F N 1.220 121.102 119.950 -0.112 0.000 2.811 85 F HA 0.456 4.993 4.527 0.016 0.000 0.301 85 F C 2.187 177.948 175.800 -0.066 0.000 1.151 85 F CA -0.788 57.156 58.000 -0.094 0.000 1.412 85 F CB -1.011 37.910 39.000 -0.132 0.000 1.113 85 F HN 0.121 nan 8.300 nan 0.000 0.579 86 A N -0.381 122.485 122.820 0.076 0.000 1.948 86 A HA -0.217 4.109 4.320 0.009 0.000 0.220 86 A C 2.382 180.001 177.584 0.058 0.000 1.177 86 A CA 2.523 54.602 52.037 0.070 0.000 0.636 86 A CB -1.065 17.953 19.000 0.030 0.000 0.815 86 A HN 0.308 nan 8.150 nan 0.000 0.449 87 T N -0.577 114.005 114.554 0.046 0.000 2.937 87 T HA 0.131 4.486 4.350 0.009 0.000 0.260 87 T C 1.710 176.457 174.700 0.078 0.000 1.051 87 T CA 0.779 62.904 62.100 0.041 0.000 1.141 87 T CB -0.212 68.666 68.868 0.017 0.000 0.879 87 T HN 0.333 nan 8.240 nan 0.000 0.459 88 L N 0.699 122.004 121.223 0.136 0.000 2.217 88 L HA -0.024 4.321 4.340 0.009 0.000 0.211 88 L C 2.709 179.719 176.870 0.233 0.000 1.107 88 L CA 0.682 55.661 54.840 0.232 0.000 0.783 88 L CB -0.296 41.941 42.059 0.296 0.000 0.919 88 L HN 0.279 nan 8.230 nan 0.000 0.442 89 S N -0.063 115.697 115.700 0.100 0.000 2.355 89 S HA -0.199 4.276 4.470 0.009 0.000 0.222 89 S C 1.775 176.359 174.600 -0.026 0.000 1.031 89 S CA 1.419 59.619 58.200 0.001 0.000 0.993 89 S CB 0.051 63.244 63.200 -0.012 0.000 0.859 89 S HN 0.388 nan 8.310 nan 0.000 0.453 90 E N 0.779 120.969 120.200 -0.017 0.000 2.085 90 E HA -0.128 4.228 4.350 0.009 0.000 0.194 90 E C 1.982 178.548 176.600 -0.058 0.000 0.994 90 E CA 1.292 57.658 56.400 -0.057 0.000 0.801 90 E CB -0.348 29.329 29.700 -0.038 0.000 0.743 90 E HN 0.478 nan 8.360 nan 0.000 0.453 91 L N 0.221 121.436 121.223 -0.013 0.000 1.970 91 L HA -0.251 4.095 4.340 0.009 0.000 0.212 91 L C 1.889 178.701 176.870 -0.098 0.000 1.071 91 L CA 2.111 56.914 54.840 -0.062 0.000 0.751 91 L CB -0.481 41.536 42.059 -0.070 0.000 0.889 91 L HN 0.168 nan 8.230 nan 0.000 0.432 92 H N -1.490 117.563 119.070 -0.028 0.000 2.389 92 H HA -0.091 4.471 4.556 0.011 0.000 0.299 92 H C 2.235 177.531 175.328 -0.053 0.000 1.081 92 H CA 1.884 57.946 56.048 0.022 0.000 1.345 92 H CB -0.569 29.297 29.762 0.173 0.000 1.393 92 H HN 0.453 nan 8.280 nan 0.000 0.520 93 C N 0.169 119.396 119.300 -0.122 0.000 2.543 93 C HA -0.049 4.416 4.460 0.009 0.000 0.281 93 C C 2.274 177.087 174.990 -0.295 0.000 1.276 93 C CA 0.622 59.341 59.018 -0.498 0.000 1.700 93 C CB -0.263 26.848 27.740 -1.049 0.000 2.093 93 C HN 0.572 nan 8.230 nan 0.000 0.488 94 D N 0.711 120.958 120.400 -0.254 0.000 2.091 94 D HA -0.101 4.544 4.640 0.009 0.000 0.199 94 D C 2.130 178.240 176.300 -0.318 0.000 0.980 94 D CA 1.306 55.171 54.000 -0.225 0.000 0.831 94 D CB -0.344 40.379 40.800 -0.128 0.000 0.987 94 D HN 0.555 nan 8.370 nan 0.000 0.460 95 K N 0.075 120.332 120.400 -0.239 0.000 2.078 95 K HA 0.102 4.427 4.320 0.009 0.000 0.203 95 K C 2.036 178.509 176.600 -0.211 0.000 1.043 95 K CA 0.353 56.522 56.287 -0.198 0.000 0.960 95 K CB 0.015 32.446 32.500 -0.115 0.000 0.761 95 K HN 0.016 nan 8.250 nan 0.000 0.448 96 L N -0.017 121.114 121.223 -0.154 0.000 2.341 96 L HA 0.065 4.411 4.340 0.009 0.000 0.214 96 L C -0.033 176.934 176.870 0.162 0.000 1.115 96 L CA 0.486 55.316 54.840 -0.017 0.000 0.820 96 L CB -0.485 41.543 42.059 -0.052 0.000 0.944 96 L HN 0.437 nan 8.230 nan 0.000 0.452 97 H N -1.258 117.931 119.070 0.199 0.000 2.692 97 H HA -0.116 4.444 4.556 0.007 0.000 0.316 97 H C -0.280 175.261 175.328 0.355 0.000 1.176 97 H CA -0.371 55.854 56.048 0.295 0.000 1.142 97 H CB -1.522 28.364 29.762 0.206 0.000 1.475 97 H HN 0.014 nan 8.280 nan 0.000 0.423 98 V N 1.620 121.742 119.914 0.347 0.000 2.508 98 V HA 0.010 4.135 4.120 0.009 0.000 0.281 98 V C 0.663 176.756 176.094 -0.002 0.000 1.041 98 V CA -0.275 62.014 62.300 -0.019 0.000 1.016 98 V CB 0.875 32.477 31.823 -0.369 0.000 0.984 98 V HN 0.353 nan 8.190 nan 0.000 0.478 99 D N 7.368 127.758 120.400 -0.017 0.000 2.488 99 D HA 0.076 4.722 4.640 0.009 0.000 0.238 99 D C -1.495 174.644 176.300 -0.268 0.000 1.138 99 D CA -1.215 52.728 54.000 -0.095 0.000 0.873 99 D CB 0.341 41.122 40.800 -0.030 0.000 1.183 99 D HN 0.277 nan 8.370 nan 0.000 0.458 100 P HA -0.209 nan 4.420 nan 0.000 0.216 100 P C 1.255 178.559 177.300 0.007 0.000 1.150 100 P CA 1.156 64.319 63.100 0.105 0.000 0.843 100 P CB 0.277 32.083 31.700 0.176 0.000 0.787 101 E N -0.296 119.880 120.200 -0.040 0.000 2.118 101 E HA -0.206 4.149 4.350 0.009 0.000 0.195 101 E C 1.769 178.338 176.600 -0.052 0.000 0.992 101 E CA 1.436 57.826 56.400 -0.017 0.000 0.804 101 E CB -1.016 28.677 29.700 -0.011 0.000 0.741 101 E HN 0.134 nan 8.360 nan 0.000 0.458 102 N N -0.351 118.256 118.700 -0.156 0.000 2.149 102 N HA -0.151 4.594 4.740 0.009 0.000 0.188 102 N C 1.550 176.963 175.510 -0.161 0.000 1.019 102 N CA 1.109 54.048 53.050 -0.184 0.000 0.857 102 N CB -0.411 37.912 38.487 -0.272 0.000 0.997 102 N HN 0.222 nan 8.380 nan 0.000 0.426 103 F N 1.527 121.464 119.950 -0.021 0.000 2.134 103 F HA -0.054 4.476 4.527 0.005 0.000 0.299 103 F C 2.420 178.205 175.800 -0.024 0.000 1.097 103 F CA 0.873 58.848 58.000 -0.041 0.000 1.264 103 F CB -0.623 38.350 39.000 -0.045 0.000 1.001 103 F HN -0.026 nan 8.300 nan 0.000 0.479 104 R N 0.126 120.720 120.500 0.158 0.000 2.075 104 R HA -0.077 4.269 4.340 0.009 0.000 0.232 104 R C 2.230 178.539 176.300 0.014 0.000 1.126 104 R CA 1.111 57.264 56.100 0.088 0.000 0.963 104 R CB -0.642 29.703 30.300 0.075 0.000 0.858 104 R HN 0.300 nan 8.270 nan 0.000 0.435 105 L N 0.391 121.572 121.223 -0.070 0.000 2.083 105 L HA -0.172 4.173 4.340 0.009 0.000 0.209 105 L C 2.316 179.137 176.870 -0.082 0.000 1.083 105 L CA 0.681 55.391 54.840 -0.217 0.000 0.752 105 L CB -0.392 41.374 42.059 -0.490 0.000 0.899 105 L HN 0.199 nan 8.230 nan 0.000 0.433 106 L N 0.257 121.469 121.223 -0.017 0.000 2.093 106 L HA -0.019 4.327 4.340 0.009 0.000 0.208 106 L C 2.382 179.256 176.870 0.007 0.000 1.085 106 L CA 1.901 56.747 54.840 0.011 0.000 0.755 106 L CB -0.974 41.107 42.059 0.037 0.000 0.904 106 L HN 0.105 nan 8.230 nan 0.000 0.435 107 G N -0.582 108.241 108.800 0.038 0.000 2.446 107 G HA2 -0.333 3.632 3.960 0.009 0.000 0.217 107 G HA3 -0.333 3.632 3.960 0.009 0.000 0.217 107 G C 1.425 176.362 174.900 0.061 0.000 1.168 107 G CA 0.928 46.063 45.100 0.058 0.000 0.771 107 G HN 0.451 nan 8.290 nan 0.000 0.551 108 N N 0.474 119.212 118.700 0.064 0.000 2.084 108 N HA -0.141 4.604 4.740 0.009 0.000 0.190 108 N C 2.561 178.118 175.510 0.079 0.000 1.030 108 N CA 1.806 54.908 53.050 0.087 0.000 0.849 108 N CB -0.757 37.786 38.487 0.094 0.000 1.012 108 N HN 0.384 nan 8.380 nan 0.000 0.423 109 V N -0.482 119.474 119.914 0.070 0.000 2.358 109 V HA -0.082 4.044 4.120 0.009 0.000 0.246 109 V C 2.215 178.289 176.094 -0.033 0.000 1.047 109 V CA 1.112 63.433 62.300 0.036 0.000 1.035 109 V CB -0.939 30.912 31.823 0.047 0.000 0.658 109 V HN 0.114 nan 8.190 nan 0.000 0.452 110 L N 0.396 121.589 121.223 -0.050 0.000 2.043 110 L HA -0.106 4.239 4.340 0.009 0.000 0.212 110 L C 2.531 179.344 176.870 -0.095 0.000 1.075 110 L CA 2.396 57.176 54.840 -0.100 0.000 0.752 110 L CB -0.671 41.283 42.059 -0.175 0.000 0.891 110 L HN 0.221 nan 8.230 nan 0.000 0.432 111 V N -1.615 118.281 119.914 -0.029 0.000 2.407 111 V HA -0.332 3.794 4.120 0.009 0.000 0.248 111 V C 2.609 178.630 176.094 -0.120 0.000 1.055 111 V CA 1.793 64.082 62.300 -0.018 0.000 1.049 111 V CB -0.561 31.361 31.823 0.166 0.000 0.662 111 V HN 0.643 nan 8.190 nan 0.000 0.455 112 C N -0.932 118.339 119.300 -0.048 0.000 2.440 112 C HA -0.070 4.395 4.460 0.009 0.000 0.278 112 C C 2.731 177.659 174.990 -0.103 0.000 1.295 112 C CA 0.766 59.755 59.018 -0.048 0.000 1.738 112 C CB -0.615 27.116 27.740 -0.014 0.000 1.987 112 C HN 0.441 nan 8.230 nan 0.000 0.492 113 V N 1.066 120.899 119.914 -0.135 0.000 2.261 113 V HA -0.231 3.894 4.120 0.009 0.000 0.246 113 V C 2.325 178.329 176.094 -0.151 0.000 1.047 113 V CA 1.998 64.213 62.300 -0.142 0.000 1.015 113 V CB -0.641 31.078 31.823 -0.173 0.000 0.642 113 V HN 0.535 nan 8.190 nan 0.000 0.446 114 L N 0.096 121.159 121.223 -0.266 0.000 2.013 114 L HA -0.237 4.108 4.340 0.009 0.000 0.212 114 L C 2.783 179.394 176.870 -0.433 0.000 1.073 114 L CA 1.857 56.505 54.840 -0.320 0.000 0.753 114 L CB -1.058 40.638 42.059 -0.606 0.000 0.890 114 L HN 0.385 nan 8.230 nan 0.000 0.432 115 A N -0.560 121.840 122.820 -0.699 0.000 1.873 115 A HA -0.310 4.015 4.320 0.009 0.000 0.218 115 A C 2.333 179.896 177.584 -0.036 0.000 1.193 115 A CA 2.064 53.917 52.037 -0.307 0.000 0.629 115 A CB -1.158 17.824 19.000 -0.029 0.000 0.826 115 A HN 0.605 nan 8.150 nan 0.000 0.447 116 H N -1.806 117.190 119.070 -0.123 0.000 2.422 116 H HA -0.217 4.345 4.556 0.009 0.000 0.298 116 H C 2.018 177.296 175.328 -0.084 0.000 1.098 116 H CA 2.286 58.286 56.048 -0.079 0.000 1.315 116 H CB -0.193 29.515 29.762 -0.090 0.000 1.382 116 H HN 0.667 nan 8.280 nan 0.000 0.523 117 H N -0.623 118.237 119.070 -0.349 0.000 2.399 117 H HA 0.055 4.616 4.556 0.009 0.000 0.300 117 H C 0.276 175.197 175.328 -0.679 0.000 1.048 117 H CA 1.162 56.858 56.048 -0.587 0.000 1.370 117 H CB 0.030 29.360 29.762 -0.720 0.000 1.428 117 H HN 0.205 nan 8.280 nan 0.000 0.534 118 F N 0.034 119.935 119.950 -0.081 0.000 2.879 118 F HA 0.328 4.860 4.527 0.007 0.000 0.354 118 F C 1.748 177.570 175.800 0.036 0.000 1.291 118 F CA -0.011 57.957 58.000 -0.053 0.000 1.238 118 F CB 0.126 39.145 39.000 0.031 0.000 1.005 118 F HN 0.219 nan 8.300 nan 0.000 0.508 119 G N 1.452 110.316 108.800 0.106 0.000 4.004 119 G HA2 -0.482 3.484 3.960 0.009 0.000 0.252 119 G HA3 -0.482 3.484 3.960 0.009 0.000 0.252 119 G C 1.697 176.710 174.900 0.189 0.000 0.862 119 G CA 1.519 46.686 45.100 0.111 0.000 0.721 119 G HN 0.427 nan 8.290 nan 0.000 1.453 120 K N 0.989 121.465 120.400 0.128 0.000 2.280 120 K HA -0.056 4.269 4.320 0.009 0.000 0.202 120 K C 2.463 179.142 176.600 0.131 0.000 1.047 120 K CA 1.662 58.016 56.287 0.112 0.000 0.942 120 K CB -0.105 32.436 32.500 0.068 0.000 0.739 120 K HN 0.682 nan 8.250 nan 0.000 0.457 121 E N -0.633 119.675 120.200 0.180 0.000 2.285 121 E HA -0.125 4.231 4.350 0.009 0.000 0.194 121 E C -0.048 176.677 176.600 0.209 0.000 0.997 121 E CA 0.105 56.603 56.400 0.162 0.000 0.845 121 E CB 0.012 29.804 29.700 0.154 0.000 0.782 121 E HN 0.167 nan 8.360 nan 0.000 0.491 122 F N 3.727 123.747 119.950 0.117 0.000 2.652 122 F HA 0.047 4.577 4.527 0.005 0.000 0.352 122 F C 0.554 176.411 175.800 0.095 0.000 1.259 122 F CA -0.520 57.552 58.000 0.120 0.000 1.249 122 F CB -0.398 38.700 39.000 0.162 0.000 1.628 122 F HN -0.211 nan 8.300 nan 0.000 0.654 123 T N 2.250 116.727 114.554 -0.129 0.000 2.849 123 T HA 0.276 4.632 4.350 0.009 0.000 0.284 123 T C -1.602 172.961 174.700 -0.229 0.000 1.004 123 T CA -1.620 60.408 62.100 -0.120 0.000 1.021 123 T CB 1.237 70.070 68.868 -0.059 0.000 1.013 123 T HN 0.153 nan 8.240 nan 0.000 0.527 124 P HA -0.093 nan 4.420 nan 0.000 0.215 124 P C -1.256 175.968 177.300 -0.127 0.000 1.163 124 P CA 1.684 64.716 63.100 -0.112 0.000 0.894 124 P CB -1.240 30.431 31.700 -0.048 0.000 0.791 125 P HA -0.048 nan 4.420 nan 0.000 0.221 125 P C 1.602 178.842 177.300 -0.100 0.000 1.150 125 P CA 1.013 64.065 63.100 -0.080 0.000 0.800 125 P CB -0.384 31.282 31.700 -0.056 0.000 0.787 126 V N 0.447 120.269 119.914 -0.154 0.000 2.379 126 V HA -0.201 3.924 4.120 0.009 0.000 0.245 126 V C 2.978 178.968 176.094 -0.172 0.000 1.044 126 V CA 1.737 63.963 62.300 -0.124 0.000 1.036 126 V CB -1.212 30.537 31.823 -0.124 0.000 0.664 126 V HN 0.144 nan 8.190 nan 0.000 0.453 127 Q N 0.169 119.677 119.800 -0.486 0.000 2.050 127 Q HA -0.227 4.118 4.340 0.009 0.000 0.202 127 Q C 2.252 178.253 176.000 0.002 0.000 0.980 127 Q CA 2.120 57.691 55.803 -0.387 0.000 0.840 127 Q CB -0.292 28.203 28.738 -0.405 0.000 0.898 127 Q HN 0.617 nan 8.270 nan 0.000 0.424 128 A N 0.770 123.568 122.820 -0.038 0.000 1.908 128 A HA -0.158 4.167 4.320 0.009 0.000 0.218 128 A C 2.288 179.882 177.584 0.018 0.000 1.181 128 A CA 1.840 53.880 52.037 0.006 0.000 0.627 128 A CB -1.069 17.922 19.000 -0.017 0.000 0.818 128 A HN 0.582 nan 8.150 nan 0.000 0.445 129 A N -1.542 121.270 122.820 -0.013 0.000 1.877 129 A HA -0.088 4.238 4.320 0.009 0.000 0.216 129 A C 2.101 179.653 177.584 -0.054 0.000 1.186 129 A CA 1.597 53.593 52.037 -0.069 0.000 0.620 129 A CB -0.866 18.052 19.000 -0.136 0.000 0.822 129 A HN 0.562 nan 8.150 nan 0.000 0.443 130 Y N -0.472 119.882 120.300 0.089 0.000 2.274 130 Y HA -0.216 4.337 4.550 0.006 0.000 0.290 130 Y C 2.726 178.721 175.900 0.158 0.000 1.145 130 Y CA 1.896 60.101 58.100 0.175 0.000 1.203 130 Y CB -0.352 38.313 38.460 0.342 0.000 0.984 130 Y HN 0.420 nan 8.280 nan 0.000 0.533 131 Q N 0.385 120.342 119.800 0.262 0.000 2.084 131 Q HA -0.162 4.184 4.340 0.009 0.000 0.202 131 Q C 2.071 178.146 176.000 0.125 0.000 0.978 131 Q CA 1.491 57.406 55.803 0.187 0.000 0.844 131 Q CB -0.014 28.809 28.738 0.142 0.000 0.898 131 Q HN 0.011 nan 8.270 nan 0.000 0.426 132 K N -0.585 119.862 120.400 0.078 0.000 2.097 132 K HA -0.066 4.259 4.320 0.009 0.000 0.206 132 K C 1.998 178.614 176.600 0.027 0.000 1.049 132 K CA 0.994 57.303 56.287 0.037 0.000 0.933 132 K CB -0.551 31.950 32.500 0.001 0.000 0.717 132 K HN 0.152 nan 8.250 nan 0.000 0.442 133 V N 1.274 121.203 119.914 0.025 0.000 2.283 133 V HA -0.187 3.939 4.120 0.009 0.000 0.243 133 V C 2.464 178.608 176.094 0.084 0.000 1.039 133 V CA 1.731 64.029 62.300 -0.004 0.000 1.016 133 V CB -0.585 31.188 31.823 -0.083 0.000 0.650 133 V HN 0.159 nan 8.190 nan 0.000 0.449 134 V N -0.637 119.407 119.914 0.217 0.000 2.515 134 V HA -0.113 4.012 4.120 0.009 0.000 0.250 134 V C 2.417 178.594 176.094 0.138 0.000 1.058 134 V CA 1.902 64.361 62.300 0.264 0.000 1.064 134 V CB -1.300 30.689 31.823 0.276 0.000 0.675 134 V HN 0.374 nan 8.190 nan 0.000 0.461 135 A N 1.240 124.123 122.820 0.105 0.000 1.930 135 A HA 0.126 4.451 4.320 0.009 0.000 0.217 135 A C 2.356 179.964 177.584 0.041 0.000 1.175 135 A CA 1.731 53.812 52.037 0.075 0.000 0.627 135 A CB -1.348 17.694 19.000 0.070 0.000 0.815 135 A HN 0.690 nan 8.150 nan 0.000 0.443 136 G N -0.589 108.223 108.800 0.020 0.000 2.394 136 G HA2 -0.048 3.918 3.960 0.009 0.000 0.215 136 G HA3 -0.048 3.918 3.960 0.009 0.000 0.215 136 G C 1.479 176.347 174.900 -0.053 0.000 1.165 136 G CA 1.155 46.251 45.100 -0.007 0.000 0.784 136 G HN 0.292 nan 8.290 nan 0.000 0.535 137 V N 1.602 121.456 119.914 -0.100 0.000 2.358 137 V HA -0.109 4.016 4.120 0.009 0.000 0.246 137 V C 3.321 179.192 176.094 -0.372 0.000 1.047 137 V CA 1.973 64.093 62.300 -0.300 0.000 1.035 137 V CB -0.848 30.825 31.823 -0.250 0.000 0.658 137 V HN 0.455 nan 8.190 nan 0.000 0.452 138 A N 0.273 122.990 122.820 -0.171 0.000 1.902 138 A HA -0.274 4.052 4.320 0.009 0.000 0.217 138 A C 2.219 179.733 177.584 -0.116 0.000 1.181 138 A CA 2.071 54.018 52.037 -0.149 0.000 0.623 138 A CB -0.789 18.264 19.000 0.088 0.000 0.818 138 A HN 0.589 nan 8.150 nan 0.000 0.443 139 N N 0.316 119.013 118.700 -0.007 0.000 2.244 139 N HA -0.106 4.639 4.740 0.009 0.000 0.183 139 N C 1.880 177.438 175.510 0.081 0.000 1.016 139 N CA 1.363 54.485 53.050 0.121 0.000 0.866 139 N CB -0.199 38.355 38.487 0.112 0.000 0.980 139 N HN 0.378 nan 8.380 nan 0.000 0.430 140 A N 1.639 124.417 122.820 -0.070 0.000 1.873 140 A HA -0.025 4.300 4.320 0.009 0.000 0.215 140 A C 2.407 179.890 177.584 -0.168 0.000 1.186 140 A CA 0.669 52.661 52.037 -0.075 0.000 0.616 140 A CB -0.754 18.251 19.000 0.007 0.000 0.823 140 A HN 0.311 nan 8.150 nan 0.000 0.442 141 L N -0.969 119.963 121.223 -0.486 0.000 2.191 141 L HA -0.151 4.194 4.340 0.009 0.000 0.212 141 L C 2.643 179.207 176.870 -0.510 0.000 1.103 141 L CA 1.045 55.464 54.840 -0.701 0.000 0.769 141 L CB -0.339 40.901 42.059 -1.364 0.000 0.908 141 L HN 0.477 nan 8.230 nan 0.000 0.438 142 A N -2.007 120.655 122.820 -0.262 0.000 2.275 142 A HA -0.123 4.203 4.320 0.009 0.000 0.212 142 A C 1.759 179.104 177.584 -0.398 0.000 1.201 142 A CA 0.168 52.220 52.037 0.024 0.000 0.843 142 A CB -0.570 18.644 19.000 0.358 0.000 0.873 142 A HN 0.422 nan 8.150 nan 0.000 0.492 143 H N 0.780 119.588 119.070 -0.437 0.000 2.387 143 H HA -0.080 4.480 4.556 0.006 0.000 0.299 143 H C 1.734 176.871 175.328 -0.318 0.000 1.099 143 H CA 1.941 57.754 56.048 -0.392 0.000 1.315 143 H CB 0.182 29.897 29.762 -0.078 0.000 1.380 143 H HN 0.170 nan 8.280 nan 0.000 0.513 144 K N -0.138 120.002 120.400 -0.433 0.000 2.280 144 K HA -0.122 4.203 4.320 0.009 0.000 0.202 144 K C 1.362 177.795 176.600 -0.278 0.000 1.047 144 K CA 0.791 56.851 56.287 -0.378 0.000 0.942 144 K CB -0.264 32.031 32.500 -0.343 0.000 0.739 144 K HN 0.471 nan 8.250 nan 0.000 0.457 145 Y N -0.063 120.082 120.300 -0.258 0.000 2.519 145 Y HA 0.001 4.560 4.550 0.016 0.000 0.287 145 Y C 1.016 176.902 175.900 -0.023 0.000 1.128 145 Y CA 0.093 58.120 58.100 -0.122 0.000 1.282 145 Y CB -0.288 38.128 38.460 -0.074 0.000 1.027 145 Y HN 0.186 nan 8.280 nan 0.000 0.551 146 H N 0.000 119.127 119.070 0.095 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.076 56.048 0.047 0.000 1.023 146 H CB 0.000 29.808 29.762 0.077 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496