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 3n1j_1_A DATA FIRST_RESID 55 DATA SEQUENCE GRVFAPYSVF KGKAALSAEP RLPTFNRLDS GGVKLNRRGV IMLTFWPSVG DATA SEQUENCE ERKYDWEKRQ LFALSATEVG SLISMGTRDS SEFFHDPSML SSNAGQVRKS DATA SEQUENCE LSIKPNADGS GYFISLSVVN NNLKTNDRFT VPVTTAEFAV MRTAFSFALP DATA SEQUENCE HIMGWDRFTN R 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 55 G C 0.000 174.838 174.900 -0.104 0.000 0.946 55 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 56 R N -0.176 120.233 120.500 -0.152 0.000 2.679 56 R HA 0.593 4.933 4.340 -0.000 0.000 0.269 56 R C -0.591 175.428 176.300 -0.468 0.000 1.076 56 R CA -0.196 55.712 56.100 -0.320 0.000 1.160 56 R CB 1.482 31.555 30.300 -0.377 0.000 1.054 56 R HN 0.336 nan 8.270 nan 0.000 0.507 57 V N 3.925 123.470 119.914 -0.616 0.000 2.686 57 V HA 0.375 4.495 4.120 -0.000 0.000 0.306 57 V C -0.986 174.754 176.094 -0.590 0.000 1.065 57 V CA -0.629 61.386 62.300 -0.476 0.000 0.894 57 V CB 1.809 33.509 31.823 -0.205 0.000 1.004 57 V HN 0.577 nan 8.190 nan 0.000 0.424 58 F N 3.235 123.187 119.950 0.003 0.000 2.451 58 F HA 0.705 5.232 4.527 -0.000 0.000 0.367 58 F C 0.495 176.300 175.800 0.008 0.000 1.100 58 F CA -0.493 57.507 58.000 0.001 0.000 1.171 58 F CB 1.505 40.494 39.000 -0.018 0.000 1.405 58 F HN 0.530 nan 8.300 nan 0.000 0.482 59 A N 3.358 126.267 122.820 0.149 0.000 3.159 59 A HA 0.618 4.938 4.320 -0.000 0.000 0.330 59 A C -2.746 174.918 177.584 0.134 0.000 1.032 59 A CA -1.387 50.721 52.037 0.118 0.000 0.841 59 A CB -0.331 18.712 19.000 0.072 0.000 1.093 59 A HN 0.273 nan 8.150 nan 0.000 0.478 60 P HA 0.205 nan 4.420 nan 0.000 0.280 60 P C -0.866 176.555 177.300 0.201 0.000 1.244 60 P CA -0.051 63.145 63.100 0.159 0.000 0.784 60 P CB 0.312 32.086 31.700 0.123 0.000 0.913 61 Y N 2.492 122.846 120.300 0.090 0.000 2.404 61 Y HA 0.364 4.914 4.550 -0.000 0.000 0.344 61 Y C -0.376 175.557 175.900 0.055 0.000 0.995 61 Y CA -0.001 58.143 58.100 0.075 0.000 1.201 61 Y CB 0.402 38.909 38.460 0.077 0.000 1.151 61 Y HN 0.247 nan 8.280 nan 0.000 0.517 62 S N 4.829 120.296 115.700 -0.389 0.000 2.500 62 S HA 0.678 5.148 4.470 -0.000 0.000 0.301 62 S C -1.241 173.005 174.600 -0.589 0.000 1.092 62 S CA -0.778 57.174 58.200 -0.414 0.000 1.030 62 S CB 1.635 64.747 63.200 -0.147 0.000 1.031 62 S HN 0.429 nan 8.310 nan 0.000 0.483 63 V N 3.923 123.453 119.914 -0.641 0.000 2.409 63 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 63 V C -1.188 174.570 176.094 -0.559 0.000 1.020 63 V CA -0.546 61.483 62.300 -0.451 0.000 0.848 63 V CB 0.736 32.359 31.823 -0.334 0.000 0.990 63 V HN 0.795 nan 8.190 nan 0.000 0.430 64 F N 4.737 124.539 119.950 -0.247 0.000 2.420 64 F HA 0.710 5.237 4.527 -0.000 0.000 0.342 64 F C 0.577 176.334 175.800 -0.071 0.000 1.113 64 F CA -0.330 57.513 58.000 -0.263 0.000 1.059 64 F CB 1.526 40.384 39.000 -0.237 0.000 1.128 64 F HN 0.309 nan 8.300 nan 0.000 0.475 65 K N 0.697 121.195 120.400 0.164 0.000 2.234 65 K HA 0.423 4.743 4.320 -0.000 0.000 0.263 65 K C 0.972 177.692 176.600 0.200 0.000 1.006 65 K CA -0.392 55.985 56.287 0.151 0.000 0.854 65 K CB 0.536 33.080 32.500 0.073 0.000 1.497 65 K HN 0.599 nan 8.250 nan 0.000 0.417 66 G N 1.280 110.156 108.800 0.126 0.000 2.587 66 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 66 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 66 G C 0.988 175.931 174.900 0.071 0.000 1.240 66 G CA 1.201 46.354 45.100 0.088 0.000 0.794 66 G HN 0.421 nan 8.290 nan 0.000 0.580 67 K N 0.043 120.498 120.400 0.091 0.000 2.348 67 K HA 0.530 4.850 4.320 -0.000 0.000 0.194 67 K C 0.527 177.217 176.600 0.150 0.000 1.052 67 K CA 0.540 56.876 56.287 0.081 0.000 1.004 67 K CB 1.088 33.629 32.500 0.068 0.000 0.873 67 K HN 0.374 nan 8.250 nan 0.000 0.523 68 A N 0.873 123.803 122.820 0.183 0.000 2.593 68 A HA 0.761 5.081 4.320 -0.000 0.000 0.290 68 A C -1.675 175.841 177.584 -0.113 0.000 1.126 68 A CA -0.698 51.423 52.037 0.139 0.000 0.695 68 A CB 1.516 20.649 19.000 0.222 0.000 1.290 68 A HN 0.086 nan 8.150 nan 0.000 0.414 69 A N -0.219 122.166 122.820 -0.725 0.000 2.337 69 A HA 0.789 5.109 4.320 -0.000 0.000 0.331 69 A C -1.250 175.580 177.584 -1.258 0.000 1.137 69 A CA -0.468 50.739 52.037 -1.383 0.000 0.807 69 A CB 1.211 18.633 19.000 -2.630 0.000 1.250 69 A HN 1.864 nan 8.150 nan 0.000 0.468 70 L N 1.208 121.847 121.223 -0.974 0.000 2.381 70 L HA 0.746 5.085 4.340 -0.000 0.000 0.274 70 L C -0.325 176.290 176.870 -0.424 0.000 0.988 70 L CA 0.036 54.441 54.840 -0.726 0.000 0.824 70 L CB 1.858 43.561 42.059 -0.594 0.000 1.263 70 L HN 0.601 nan 8.230 nan 0.000 0.410 71 S N 3.794 119.425 115.700 -0.116 0.000 2.502 71 S HA 0.942 5.412 4.470 -0.000 0.000 0.304 71 S C -0.934 173.686 174.600 0.033 0.000 1.097 71 S CA -0.097 58.124 58.200 0.035 0.000 1.045 71 S CB 1.250 64.587 63.200 0.228 0.000 1.019 71 S HN 1.052 nan 8.310 nan 0.000 0.481 72 A N 4.009 126.894 122.820 0.109 0.000 2.343 72 A HA 0.795 5.115 4.320 -0.000 0.000 0.308 72 A C -0.744 176.946 177.584 0.177 0.000 1.092 72 A CA -0.672 51.477 52.037 0.186 0.000 0.751 72 A CB 0.898 20.134 19.000 0.393 0.000 1.203 72 A HN 0.886 nan 8.150 nan 0.000 0.452 73 E N 2.373 122.630 120.200 0.096 0.000 2.343 73 E HA 0.621 4.971 4.350 -0.000 0.000 0.278 73 E C -3.171 173.428 176.600 -0.002 0.000 0.910 73 E CA -2.098 54.344 56.400 0.070 0.000 0.757 73 E CB 2.102 31.863 29.700 0.101 0.000 1.218 73 E HN 0.281 nan 8.360 nan 0.000 0.435 74 P HA 0.213 nan 4.420 nan 0.000 0.271 74 P C -1.036 176.245 177.300 -0.033 0.000 1.218 74 P CA -0.574 62.490 63.100 -0.061 0.000 0.780 74 P CB 0.493 32.163 31.700 -0.050 0.000 0.901 75 R N 2.262 122.740 120.500 -0.037 0.000 2.360 75 R HA 0.425 4.765 4.340 -0.000 0.000 0.318 75 R C -0.377 175.909 176.300 -0.023 0.000 0.950 75 R CA -0.595 55.490 56.100 -0.025 0.000 0.837 75 R CB 0.037 30.324 30.300 -0.022 0.000 1.165 75 R HN 0.449 nan 8.270 nan 0.000 0.458 76 L N 4.785 126.004 121.223 -0.006 0.000 2.476 76 L HA 0.312 4.652 4.340 -0.000 0.000 0.264 76 L C -1.626 175.246 176.870 0.004 0.000 1.224 76 L CA -1.658 53.197 54.840 0.024 0.000 0.821 76 L CB 0.226 42.321 42.059 0.060 0.000 1.101 76 L HN 0.406 nan 8.230 nan 0.000 0.488 77 P HA 0.127 nan 4.420 nan 0.000 0.274 77 P C -0.781 176.446 177.300 -0.122 0.000 1.231 77 P CA -0.477 62.543 63.100 -0.134 0.000 0.790 77 P CB 0.600 32.129 31.700 -0.285 0.000 0.951 78 T N -1.016 113.417 114.554 -0.201 0.000 2.907 78 T HA 0.658 5.008 4.350 -0.000 0.000 0.284 78 T C -0.565 173.949 174.700 -0.310 0.000 1.004 78 T CA -0.389 61.646 62.100 -0.109 0.000 1.063 78 T CB 0.108 68.938 68.868 -0.064 0.000 0.992 78 T HN 0.068 nan 8.240 nan 0.000 0.483 79 F N 1.128 121.062 119.950 -0.027 0.000 2.546 79 F HA 0.548 5.075 4.527 -0.000 0.000 0.320 79 F C 0.272 176.056 175.800 -0.027 0.000 1.076 79 F CA -1.209 56.772 58.000 -0.031 0.000 0.928 79 F CB 2.002 40.975 39.000 -0.045 0.000 1.189 79 F HN 0.470 nan 8.300 nan 0.000 0.465 80 N N 1.392 120.180 118.700 0.146 0.000 2.392 80 N HA 0.287 5.027 4.740 -0.000 0.000 0.283 80 N C -0.828 174.729 175.510 0.078 0.000 1.003 80 N CA -0.722 52.376 53.050 0.080 0.000 0.892 80 N CB 1.869 40.376 38.487 0.034 0.000 1.193 80 N HN 0.510 nan 8.380 nan 0.000 0.487 81 R N 3.127 123.657 120.500 0.050 0.000 2.242 81 R HA 0.259 4.599 4.340 -0.000 0.000 0.334 81 R C 0.044 176.354 176.300 0.018 0.000 1.071 81 R CA -0.364 55.752 56.100 0.026 0.000 0.922 81 R CB 0.118 30.423 30.300 0.007 0.000 1.023 81 R HN 0.499 nan 8.270 nan 0.000 0.458 82 L N 2.864 124.097 121.223 0.017 0.000 2.479 82 L HA -0.051 4.289 4.340 -0.000 0.000 0.270 82 L C 1.564 178.437 176.870 0.005 0.000 1.236 82 L CA -0.077 54.770 54.840 0.012 0.000 0.823 82 L CB 0.393 42.460 42.059 0.013 0.000 1.098 82 L HN 0.690 nan 8.230 nan 0.000 0.500 83 D N -0.012 120.390 120.400 0.004 0.000 2.224 83 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 83 D C 1.909 178.208 176.300 -0.001 0.000 0.965 83 D CA 0.928 54.929 54.000 0.001 0.000 0.852 83 D CB 0.409 41.209 40.800 0.001 0.000 0.947 83 D HN 0.564 nan 8.370 nan 0.000 0.494 84 S N -0.694 115.006 115.700 0.000 0.000 2.419 84 S HA -0.032 4.438 4.470 -0.000 0.000 0.235 84 S C 1.767 176.365 174.600 -0.004 0.000 1.019 84 S CA 1.294 59.493 58.200 -0.001 0.000 0.982 84 S CB 0.107 63.308 63.200 0.001 0.000 0.789 84 S HN 0.574 nan 8.310 nan 0.000 0.490 85 G N 0.250 109.046 108.800 -0.006 0.000 2.307 85 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.210 85 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.210 85 G C 0.385 175.275 174.900 -0.017 0.000 1.005 85 G CA -0.134 44.959 45.100 -0.012 0.000 0.634 85 G HN 0.832 nan 8.290 nan 0.000 0.496 86 G N -0.588 108.205 108.800 -0.012 0.000 2.583 86 G HA2 0.555 4.515 3.960 -0.000 0.000 0.275 86 G HA3 0.555 4.515 3.960 -0.000 0.000 0.275 86 G C -0.255 174.637 174.900 -0.014 0.000 1.342 86 G CA 0.492 45.583 45.100 -0.016 0.000 1.030 86 G HN 1.104 nan 8.290 nan 0.000 0.520 87 V N -0.003 119.901 119.914 -0.016 0.000 2.656 87 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 87 V C -0.143 176.008 176.094 0.094 0.000 1.051 87 V CA -0.849 61.461 62.300 0.016 0.000 0.893 87 V CB 1.875 33.653 31.823 -0.076 0.000 0.999 87 V HN 0.733 nan 8.190 nan 0.000 0.426 88 K N 4.146 124.640 120.400 0.157 0.000 2.426 88 K HA 0.537 4.857 4.320 -0.000 0.000 0.254 88 K C -0.989 175.694 176.600 0.138 0.000 0.936 88 K CA -0.756 55.615 56.287 0.139 0.000 0.801 88 K CB 2.096 34.634 32.500 0.064 0.000 1.139 88 K HN 0.701 nan 8.250 nan 0.000 0.424 89 L N 4.517 125.761 121.223 0.035 0.000 2.513 89 L HA -0.011 4.329 4.340 -0.000 0.000 0.272 89 L C 0.731 177.449 176.870 -0.253 0.000 1.187 89 L CA 0.195 54.794 54.840 -0.403 0.000 0.895 89 L CB 0.293 42.134 42.059 -0.364 0.000 1.147 89 L HN 0.785 nan 8.230 nan 0.000 0.483 90 N N 4.243 122.763 118.700 -0.300 0.000 2.429 90 N HA 0.062 4.802 4.740 -0.000 0.000 0.220 90 N C 0.106 175.518 175.510 -0.163 0.000 1.024 90 N CA 0.391 53.343 53.050 -0.163 0.000 1.105 90 N CB 0.196 38.619 38.487 -0.107 0.000 1.376 90 N HN 0.592 nan 8.380 nan 0.000 0.565 91 R N 1.135 121.534 120.500 -0.168 0.000 2.308 91 R HA 0.200 4.540 4.340 -0.000 0.000 0.305 91 R C -0.332 175.866 176.300 -0.170 0.000 1.053 91 R CA -0.578 55.439 56.100 -0.137 0.000 0.957 91 R CB 0.552 30.792 30.300 -0.100 0.000 1.022 91 R HN 0.232 nan 8.270 nan 0.000 0.461 92 R N 1.723 122.143 120.500 -0.134 0.000 2.582 92 R HA 0.191 4.531 4.340 -0.000 0.000 0.271 92 R C -0.016 176.220 176.300 -0.107 0.000 1.078 92 R CA -0.001 56.022 56.100 -0.128 0.000 1.127 92 R CB 1.243 31.481 30.300 -0.104 0.000 1.038 92 R HN 0.879 nan 8.270 nan 0.000 0.500 93 G N 0.283 109.025 108.800 -0.095 0.000 2.537 93 G HA2 0.455 4.415 3.960 -0.000 0.000 0.273 93 G HA3 0.455 4.415 3.960 -0.000 0.000 0.273 93 G C -0.516 174.339 174.900 -0.075 0.000 1.189 93 G CA -0.262 44.796 45.100 -0.070 0.000 0.881 93 G HN 0.462 nan 8.290 nan 0.000 0.535 94 V N -1.731 118.141 119.914 -0.070 0.000 3.181 94 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 94 V C -0.646 175.386 176.094 -0.103 0.000 1.214 94 V CA -1.349 60.903 62.300 -0.080 0.000 1.053 94 V CB 2.061 33.848 31.823 -0.060 0.000 1.069 94 V HN 0.578 nan 8.190 nan 0.000 0.441 95 I N 2.828 123.311 120.570 -0.145 0.000 2.291 95 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 95 I C 0.047 176.111 176.117 -0.087 0.000 1.050 95 I CA -0.115 61.051 61.300 -0.223 0.000 1.245 95 I CB 1.157 38.833 38.000 -0.541 0.000 1.405 95 I HN 0.815 nan 8.210 nan 0.000 0.478 96 M N 7.872 127.453 119.600 -0.031 0.000 2.188 96 M HA 0.288 4.768 4.480 -0.000 0.000 0.354 96 M C -0.889 175.466 176.300 0.092 0.000 1.342 96 M CA 0.427 55.755 55.300 0.048 0.000 1.117 96 M CB 0.281 32.909 32.600 0.047 0.000 1.670 96 M HN 0.328 nan 8.290 nan 0.000 0.466 97 L N 4.868 126.197 121.223 0.177 0.000 2.307 97 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 97 L C -0.349 176.623 176.870 0.170 0.000 1.023 97 L CA -0.619 54.327 54.840 0.176 0.000 0.810 97 L CB 1.741 43.991 42.059 0.318 0.000 1.231 97 L HN 0.637 nan 8.230 nan 0.000 0.423 98 T N 2.554 117.127 114.554 0.032 0.000 2.807 98 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 98 T C -0.726 173.987 174.700 0.022 0.000 0.993 98 T CA -0.350 61.790 62.100 0.066 0.000 0.970 98 T CB 0.989 69.845 68.868 -0.019 0.000 0.950 98 T HN 0.077 nan 8.240 nan 0.000 0.441 99 F N 2.417 122.396 119.950 0.049 0.000 2.508 99 F HA 0.779 5.306 4.527 -0.000 0.000 0.325 99 F C -0.422 175.238 175.800 -0.234 0.000 1.090 99 F CA -1.188 56.740 58.000 -0.120 0.000 0.945 99 F CB 1.594 40.391 39.000 -0.339 0.000 1.156 99 F HN 0.749 nan 8.300 nan 0.000 0.463 100 W N 2.294 123.352 121.300 -0.403 0.000 3.213 100 W HA 0.771 5.431 4.660 -0.000 0.000 0.318 100 W C -3.466 173.102 176.519 0.082 0.000 1.248 100 W CA -2.461 54.687 57.345 -0.328 0.000 1.187 100 W CB 0.814 30.184 29.460 -0.149 0.000 1.403 100 W HN 0.189 nan 8.180 nan 0.000 0.556 101 P HA 0.197 nan 4.420 nan 0.000 0.277 101 P C -0.253 177.219 177.300 0.288 0.000 1.240 101 P CA -0.374 62.953 63.100 0.378 0.000 0.798 101 P CB 1.472 33.417 31.700 0.408 0.000 0.979 102 S N 0.690 116.443 115.700 0.088 0.000 2.409 102 S HA 0.397 4.867 4.470 -0.000 0.000 0.308 102 S C 0.115 174.632 174.600 -0.137 0.000 1.080 102 S CA -0.712 57.306 58.200 -0.304 0.000 1.081 102 S CB -0.735 62.126 63.200 -0.565 0.000 1.009 102 S HN 0.311 nan 8.310 nan 0.000 0.502 103 V N 1.765 121.642 119.914 -0.062 0.000 2.406 103 V HA 0.885 5.005 4.120 -0.000 0.000 0.272 103 V C 1.004 177.069 176.094 -0.047 0.000 1.043 103 V CA 0.360 62.654 62.300 -0.011 0.000 0.915 103 V CB -0.322 31.535 31.823 0.058 0.000 0.988 103 V HN 1.592 nan 8.190 nan 0.000 0.466 104 G N 4.429 113.203 108.800 -0.043 0.000 2.593 104 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.237 104 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.237 104 G C -0.306 174.547 174.900 -0.078 0.000 1.312 104 G CA 0.111 45.185 45.100 -0.043 0.000 0.896 104 G HN 1.523 nan 8.290 nan 0.000 0.574 105 E N 0.437 120.601 120.200 -0.060 0.000 2.167 105 E HA 0.552 4.902 4.350 -0.000 0.000 0.284 105 E C 0.747 177.302 176.600 -0.075 0.000 1.016 105 E CA -0.382 55.980 56.400 -0.063 0.000 0.817 105 E CB 1.037 30.718 29.700 -0.031 0.000 1.080 105 E HN 0.886 nan 8.360 nan 0.000 0.397 106 R N 2.084 122.517 120.500 -0.111 0.000 3.184 106 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 106 R C -1.015 175.256 176.300 -0.048 0.000 0.907 106 R CA 0.781 56.837 56.100 -0.073 0.000 0.618 106 R CB -0.525 29.788 30.300 0.022 0.000 1.016 106 R HN 0.555 nan 8.270 nan 0.000 0.469 107 K N 1.473 121.752 120.400 -0.202 0.000 2.501 107 K HA 0.305 4.625 4.320 -0.000 0.000 0.252 107 K C -1.684 174.842 176.600 -0.123 0.000 0.934 107 K CA -0.644 55.638 56.287 -0.009 0.000 0.797 107 K CB 1.189 33.704 32.500 0.025 0.000 1.270 107 K HN 0.086 nan 8.250 nan 0.000 0.431 108 Y N 0.447 120.893 120.300 0.244 0.000 2.485 108 Y HA 0.219 4.769 4.550 -0.000 0.000 0.345 108 Y C 0.133 176.291 175.900 0.429 0.000 0.998 108 Y CA -0.984 57.319 58.100 0.339 0.000 1.059 108 Y CB 1.543 40.263 38.460 0.433 0.000 1.234 108 Y HN 0.438 nan 8.280 nan 0.000 0.461 109 D N 2.345 123.076 120.400 0.551 0.000 2.494 109 D HA -0.035 4.605 4.640 -0.000 0.000 0.217 109 D C 0.583 177.166 176.300 0.472 0.000 1.153 109 D CA -0.133 54.120 54.000 0.422 0.000 0.954 109 D CB 0.119 41.085 40.800 0.277 0.000 1.034 109 D HN 0.766 nan 8.370 nan 0.000 0.518 110 W N 3.804 125.234 121.300 0.217 0.000 2.387 110 W HA -0.151 4.509 4.660 -0.000 0.000 0.272 110 W C 0.856 177.362 176.519 -0.021 0.000 1.224 110 W CA 0.543 57.859 57.345 -0.049 0.000 1.210 110 W CB 0.462 29.811 29.460 -0.185 0.000 1.125 110 W HN 0.402 nan 8.180 nan 0.000 0.572 111 E N 0.577 120.842 120.200 0.108 0.000 2.204 111 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 111 E C 1.081 177.664 176.600 -0.028 0.000 0.989 111 E CA 1.158 57.567 56.400 0.015 0.000 0.824 111 E CB -0.351 29.400 29.700 0.084 0.000 0.756 111 E HN 0.127 nan 8.360 nan 0.000 0.477 112 K N 1.344 121.773 120.400 0.049 0.000 2.708 112 K HA 0.058 4.378 4.320 -0.000 0.000 0.219 112 K C 0.165 176.791 176.600 0.043 0.000 1.068 112 K CA -0.141 56.211 56.287 0.107 0.000 1.212 112 K CB 0.088 32.727 32.500 0.232 0.000 0.978 112 K HN 0.116 nan 8.250 nan 0.000 0.475 113 R N -0.179 120.212 120.500 -0.181 0.000 2.531 113 R HA 0.268 4.608 4.340 -0.000 0.000 0.273 113 R C -0.425 175.764 176.300 -0.186 0.000 1.070 113 R CA -0.495 55.420 56.100 -0.308 0.000 1.112 113 R CB 0.662 30.523 30.300 -0.730 0.000 1.049 113 R HN -0.103 nan 8.270 nan 0.000 0.508 114 Q N 2.155 121.859 119.800 -0.159 0.000 2.397 114 Q HA 0.450 4.790 4.340 -0.000 0.000 0.275 114 Q C -0.795 175.267 176.000 0.102 0.000 1.090 114 Q CA -0.829 54.989 55.803 0.026 0.000 0.809 114 Q CB 2.761 31.613 28.738 0.191 0.000 1.362 114 Q HN 0.569 nan 8.270 nan 0.000 0.431 115 L N 1.346 122.644 121.223 0.125 0.000 2.334 115 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 115 L C -0.809 176.231 176.870 0.283 0.000 1.013 115 L CA -0.901 54.044 54.840 0.175 0.000 0.816 115 L CB 1.301 43.404 42.059 0.073 0.000 1.278 115 L HN 0.517 nan 8.230 nan 0.000 0.431 116 F N 1.403 121.450 119.950 0.162 0.000 2.585 116 F HA 0.617 5.144 4.527 -0.000 0.000 0.319 116 F C -0.340 175.545 175.800 0.141 0.000 1.165 116 F CA -0.565 57.523 58.000 0.146 0.000 0.949 116 F CB 1.614 40.699 39.000 0.142 0.000 1.218 116 F HN 0.441 nan 8.300 nan 0.000 0.453 117 A N 7.694 130.449 122.820 -0.109 0.000 2.366 117 A HA 0.525 4.845 4.320 -0.000 0.000 0.322 117 A C -0.615 177.012 177.584 0.071 0.000 1.397 117 A CA -0.514 51.523 52.037 0.001 0.000 0.984 117 A CB -0.237 18.730 19.000 -0.055 0.000 1.149 117 A HN 0.790 nan 8.150 nan 0.000 0.540 118 L N 2.936 124.250 121.223 0.150 0.000 2.455 118 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 118 L C 1.143 178.007 176.870 -0.011 0.000 1.174 118 L CA -0.121 54.787 54.840 0.113 0.000 0.869 118 L CB 0.689 42.797 42.059 0.082 0.000 1.130 118 L HN 0.862 nan 8.230 nan 0.000 0.474 119 S N 2.190 117.864 115.700 -0.044 0.000 2.672 119 S HA 0.457 4.927 4.470 -0.000 0.000 0.276 119 S C 1.110 175.650 174.600 -0.100 0.000 1.207 119 S CA -0.286 57.863 58.200 -0.086 0.000 1.002 119 S CB 1.767 64.906 63.200 -0.102 0.000 0.998 119 S HN 0.684 nan 8.310 nan 0.000 0.542 120 A N 1.827 124.587 122.820 -0.100 0.000 1.896 120 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 120 A C 2.252 179.779 177.584 -0.095 0.000 1.206 120 A CA 2.673 54.648 52.037 -0.104 0.000 0.647 120 A CB -2.198 16.733 19.000 -0.114 0.000 0.828 120 A HN 0.921 nan 8.150 nan 0.000 0.455 121 T N -0.265 114.233 114.554 -0.094 0.000 2.708 121 T HA -0.154 4.196 4.350 -0.000 0.000 0.266 121 T C 1.779 176.420 174.700 -0.098 0.000 1.037 121 T CA 1.708 63.760 62.100 -0.079 0.000 1.146 121 T CB -0.335 68.494 68.868 -0.065 0.000 0.865 121 T HN 0.677 nan 8.240 nan 0.000 0.435 122 E N 0.426 120.506 120.200 -0.199 0.000 2.077 122 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 122 E C 2.389 178.928 176.600 -0.102 0.000 0.989 122 E CA 0.998 57.159 56.400 -0.399 0.000 0.800 122 E CB -0.297 28.954 29.700 -0.749 0.000 0.746 122 E HN 0.237 nan 8.360 nan 0.000 0.452 123 V N 0.917 120.811 119.914 -0.033 0.000 2.287 123 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 123 V C 2.379 178.527 176.094 0.090 0.000 1.053 123 V CA 2.046 64.392 62.300 0.078 0.000 1.027 123 V CB -1.123 30.702 31.823 0.005 0.000 0.646 123 V HN 0.444 nan 8.190 nan 0.000 0.447 124 G N -0.929 107.887 108.800 0.026 0.000 2.442 124 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 124 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 124 G C 1.924 176.869 174.900 0.075 0.000 1.141 124 G CA 1.407 46.525 45.100 0.030 0.000 0.763 124 G HN 0.542 nan 8.290 nan 0.000 0.554 125 S N -0.183 115.579 115.700 0.102 0.000 2.368 125 S HA -0.003 4.467 4.470 -0.000 0.000 0.224 125 S C 2.349 177.085 174.600 0.227 0.000 1.029 125 S CA 1.237 59.545 58.200 0.179 0.000 0.988 125 S CB -0.243 63.116 63.200 0.264 0.000 0.838 125 S HN 0.339 nan 8.310 nan 0.000 0.462 126 L N 1.908 123.292 121.223 0.268 0.000 2.017 126 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 126 L C 2.360 179.340 176.870 0.182 0.000 1.073 126 L CA 1.983 56.982 54.840 0.264 0.000 0.745 126 L CB -0.473 41.769 42.059 0.305 0.000 0.894 126 L HN 0.628 nan 8.230 nan 0.000 0.432 127 I N -2.879 117.765 120.570 0.123 0.000 2.676 127 I HA -0.106 4.064 4.170 -0.000 0.000 0.259 127 I C 1.925 178.102 176.117 0.099 0.000 1.194 127 I CA 1.285 62.623 61.300 0.063 0.000 1.473 127 I CB -0.489 37.543 38.000 0.053 0.000 1.096 127 I HN 0.322 nan 8.210 nan 0.000 0.443 128 S N 0.076 115.845 115.700 0.115 0.000 2.577 128 S HA 0.350 4.820 4.470 -0.000 0.000 0.219 128 S C 0.727 175.400 174.600 0.121 0.000 0.962 128 S CA -0.563 57.699 58.200 0.104 0.000 0.921 128 S CB -0.404 62.846 63.200 0.084 0.000 0.789 128 S HN 0.340 nan 8.310 nan 0.000 0.497 129 M N 2.712 122.405 119.600 0.155 0.000 2.238 129 M HA 0.312 4.792 4.480 -0.000 0.000 0.350 129 M C 1.063 177.458 176.300 0.157 0.000 1.321 129 M CA -0.068 55.321 55.300 0.148 0.000 1.097 129 M CB 0.384 33.063 32.600 0.130 0.000 1.713 129 M HN 0.389 nan 8.290 nan 0.000 0.455 130 G N 1.621 110.494 108.800 0.123 0.000 2.634 130 G HA2 0.173 4.132 3.960 -0.000 0.000 0.255 130 G HA3 0.173 4.132 3.960 -0.000 0.000 0.255 130 G C 0.693 175.666 174.900 0.122 0.000 1.205 130 G CA -0.648 44.516 45.100 0.106 0.000 0.884 130 G HN 0.787 nan 8.290 nan 0.000 0.549 131 T N 0.376 114.965 114.554 0.058 0.000 2.929 131 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 131 T C 2.144 176.777 174.700 -0.111 0.000 1.085 131 T CA 0.819 62.891 62.100 -0.047 0.000 1.125 131 T CB -0.010 68.812 68.868 -0.077 0.000 0.874 131 T HN 0.312 nan 8.240 nan 0.000 0.494 132 R N 0.841 121.323 120.500 -0.031 0.000 2.312 132 R HA 0.209 4.549 4.340 -0.000 0.000 0.205 132 R C -0.112 176.195 176.300 0.011 0.000 0.904 132 R CA 0.084 56.163 56.100 -0.035 0.000 1.052 132 R CB 0.047 30.335 30.300 -0.020 0.000 1.014 132 R HN 0.416 nan 8.270 nan 0.000 0.503 133 D N 1.201 121.638 120.400 0.062 0.000 2.344 133 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 133 D C 0.295 176.655 176.300 0.100 0.000 1.134 133 D CA 0.303 54.349 54.000 0.077 0.000 0.930 133 D CB 1.398 42.250 40.800 0.088 0.000 1.175 133 D HN 0.015 nan 8.370 nan 0.000 0.437 134 S N -1.098 114.638 115.700 0.060 0.000 2.546 134 S HA 0.733 5.203 4.470 -0.000 0.000 0.274 134 S C -0.755 173.835 174.600 -0.017 0.000 1.121 134 S CA -0.819 57.401 58.200 0.033 0.000 0.887 134 S CB 1.675 64.893 63.200 0.029 0.000 1.094 134 S HN 0.415 nan 8.310 nan 0.000 0.474 135 S N 0.430 116.066 115.700 -0.105 0.000 2.627 135 S HA 0.828 5.298 4.470 -0.000 0.000 0.283 135 S C -1.199 173.154 174.600 -0.412 0.000 1.127 135 S CA -0.767 57.311 58.200 -0.204 0.000 0.863 135 S CB 1.854 64.934 63.200 -0.200 0.000 1.121 135 S HN 1.010 nan 8.310 nan 0.000 0.479 136 E N 0.251 120.177 120.200 -0.457 0.000 2.291 136 E HA 0.557 4.907 4.350 -0.000 0.000 0.276 136 E C -1.964 174.380 176.600 -0.427 0.000 0.896 136 E CA -0.626 55.446 56.400 -0.546 0.000 0.774 136 E CB 0.990 30.527 29.700 -0.271 0.000 1.227 136 E HN 0.517 nan 8.360 nan 0.000 0.413 137 F N 3.244 123.051 119.950 -0.238 0.000 2.480 137 F HA 0.576 5.103 4.527 -0.000 0.000 0.329 137 F C -0.492 175.179 175.800 -0.214 0.000 1.091 137 F CA -0.915 57.065 58.000 -0.034 0.000 0.972 137 F CB 0.842 39.911 39.000 0.114 0.000 1.150 137 F HN 0.292 nan 8.300 nan 0.000 0.467 138 F N 1.315 121.535 119.950 0.450 0.000 2.507 138 F HA 0.506 5.033 4.527 -0.000 0.000 0.325 138 F C -0.020 176.099 175.800 0.533 0.000 1.116 138 F CA -0.699 57.523 58.000 0.370 0.000 0.930 138 F CB 1.429 40.565 39.000 0.226 0.000 1.146 138 F HN 0.462 nan 8.300 nan 0.000 0.447 139 H N 0.817 120.097 119.070 0.351 0.000 2.768 139 H HA 0.284 4.839 4.556 -0.000 0.000 0.371 139 H C -1.472 173.918 175.328 0.104 0.000 1.151 139 H CA -1.035 55.089 56.048 0.127 0.000 1.165 139 H CB 2.706 32.379 29.762 -0.149 0.000 1.722 139 H HN 0.400 nan 8.280 nan 0.000 0.543 140 D N 3.286 123.765 120.400 0.132 0.000 2.454 140 D HA 0.188 4.828 4.640 -0.000 0.000 0.247 140 D C -1.910 174.401 176.300 0.019 0.000 1.129 140 D CA -2.513 51.534 54.000 0.079 0.000 0.877 140 D CB 1.743 42.577 40.800 0.057 0.000 1.082 140 D HN 0.203 nan 8.370 nan 0.000 0.537 141 P HA -0.114 nan 4.420 nan 0.000 0.216 141 P C 0.325 177.616 177.300 -0.015 0.000 1.157 141 P CA 1.000 64.099 63.100 -0.003 0.000 0.880 141 P CB 0.268 31.980 31.700 0.020 0.000 0.791 142 S N -0.813 114.886 115.700 -0.001 0.000 2.704 142 S HA 0.239 4.709 4.470 -0.000 0.000 0.241 142 S C 0.467 175.062 174.600 -0.009 0.000 1.264 142 S CA -0.312 57.885 58.200 -0.005 0.000 1.236 142 S CB -0.998 62.205 63.200 0.003 0.000 0.928 142 S HN 0.116 nan 8.310 nan 0.000 0.492 143 M N 1.862 121.450 119.600 -0.021 0.000 2.248 143 M HA 0.193 4.673 4.480 -0.000 0.000 0.337 143 M C 0.447 176.733 176.300 -0.024 0.000 1.121 143 M CA 0.450 55.736 55.300 -0.022 0.000 1.155 143 M CB 0.069 32.644 32.600 -0.041 0.000 1.514 143 M HN 0.415 nan 8.290 nan 0.000 0.452 144 L N 1.118 122.330 121.223 -0.017 0.000 4.914 144 L HA -0.311 4.029 4.340 -0.000 0.000 0.443 144 L C 0.404 177.266 176.870 -0.014 0.000 1.095 144 L CA 0.737 55.567 54.840 -0.016 0.000 0.975 144 L CB -2.660 39.385 42.059 -0.022 0.000 1.914 144 L HN 0.908 nan 8.230 nan 0.000 0.837 145 S N -1.409 114.284 115.700 -0.012 0.000 2.767 145 S HA 0.533 5.003 4.470 -0.000 0.000 0.300 145 S C 1.307 175.904 174.600 -0.005 0.000 1.123 145 S CA -0.067 58.127 58.200 -0.009 0.000 0.992 145 S CB 1.773 64.967 63.200 -0.010 0.000 1.138 145 S HN 0.244 nan 8.310 nan 0.000 0.550 146 S N 0.798 116.496 115.700 -0.003 0.000 2.400 146 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 146 S C 0.669 175.270 174.600 0.001 0.000 1.025 146 S CA 1.151 59.350 58.200 -0.001 0.000 0.993 146 S CB -1.089 62.110 63.200 -0.001 0.000 0.808 146 S HN 0.931 nan 8.310 nan 0.000 0.478 147 N N 1.594 120.295 118.700 0.002 0.000 2.735 147 N HA 0.613 5.353 4.740 -0.000 0.000 0.312 147 N C -0.544 174.971 175.510 0.008 0.000 1.843 147 N CA -0.224 52.830 53.050 0.006 0.000 0.945 147 N CB 0.326 38.817 38.487 0.007 0.000 1.299 147 N HN 0.419 nan 8.380 nan 0.000 0.489 148 A N -0.677 122.147 122.820 0.008 0.000 2.257 148 A HA 0.760 5.079 4.320 -0.000 0.000 0.289 148 A C 1.468 179.061 177.584 0.016 0.000 1.095 148 A CA -0.014 52.030 52.037 0.011 0.000 0.836 148 A CB -0.216 18.787 19.000 0.006 0.000 1.111 148 A HN 1.003 nan 8.150 nan 0.000 0.497 149 G N -0.945 107.870 108.800 0.024 0.000 2.257 149 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 149 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 149 G C 0.872 175.791 174.900 0.031 0.000 0.984 149 G CA 1.190 46.307 45.100 0.028 0.000 0.626 149 G HN 0.769 nan 8.290 nan 0.000 0.540 150 Q N -0.688 119.129 119.800 0.028 0.000 2.062 150 Q HA 0.290 4.630 4.340 -0.000 0.000 0.196 150 Q C 1.093 177.115 176.000 0.037 0.000 0.967 150 Q CA 1.371 57.191 55.803 0.028 0.000 0.832 150 Q CB 0.315 29.066 28.738 0.022 0.000 0.899 150 Q HN 0.458 nan 8.270 nan 0.000 0.442 151 V N 0.973 120.913 119.914 0.044 0.000 2.483 151 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 151 V C -0.440 175.702 176.094 0.079 0.000 1.035 151 V CA -0.695 61.639 62.300 0.057 0.000 0.896 151 V CB 1.679 33.534 31.823 0.054 0.000 0.986 151 V HN 0.155 nan 8.190 nan 0.000 0.447 152 R N 3.808 124.366 120.500 0.097 0.000 2.502 152 R HA 0.507 4.847 4.340 -0.000 0.000 0.298 152 R C -1.057 175.338 176.300 0.159 0.000 1.018 152 R CA -0.647 55.537 56.100 0.140 0.000 0.899 152 R CB 1.312 31.698 30.300 0.142 0.000 1.181 152 R HN 0.710 nan 8.270 nan 0.000 0.444 153 K N 1.873 122.401 120.400 0.213 0.000 2.164 153 K HA 0.378 4.698 4.320 -0.000 0.000 0.258 153 K C -0.893 175.841 176.600 0.222 0.000 0.951 153 K CA -0.731 55.695 56.287 0.233 0.000 0.844 153 K CB 2.064 34.772 32.500 0.345 0.000 1.099 153 K HN 0.668 nan 8.250 nan 0.000 0.435 154 S N 2.503 118.199 115.700 -0.006 0.000 2.571 154 S HA 0.523 4.993 4.470 -0.000 0.000 0.284 154 S C -1.359 172.926 174.600 -0.525 0.000 1.128 154 S CA -0.972 57.022 58.200 -0.342 0.000 0.970 154 S CB 1.088 63.961 63.200 -0.545 0.000 1.039 154 S HN 0.471 nan 8.310 nan 0.000 0.485 155 L N 3.416 124.173 121.223 -0.777 0.000 2.341 155 L HA 0.830 5.170 4.340 -0.000 0.000 0.278 155 L C -0.444 176.043 176.870 -0.639 0.000 1.005 155 L CA 0.118 54.469 54.840 -0.816 0.000 0.818 155 L CB 2.081 43.382 42.059 -1.263 0.000 1.259 155 L HN 0.983 nan 8.230 nan 0.000 0.418 156 S N 4.919 120.349 115.700 -0.450 0.000 2.521 156 S HA 0.774 5.244 4.470 -0.000 0.000 0.295 156 S C -0.669 173.801 174.600 -0.218 0.000 1.098 156 S CA -0.683 57.302 58.200 -0.358 0.000 0.999 156 S CB 1.354 64.401 63.200 -0.255 0.000 1.034 156 S HN 0.509 nan 8.310 nan 0.000 0.483 157 I N 2.547 122.993 120.570 -0.206 0.000 2.448 157 I HA 0.387 4.557 4.170 -0.000 0.000 0.281 157 I C -0.668 175.455 176.117 0.009 0.000 1.027 157 I CA -0.576 60.672 61.300 -0.086 0.000 1.111 157 I CB 1.538 39.443 38.000 -0.159 0.000 1.236 157 I HN 0.601 nan 8.210 nan 0.000 0.452 158 K N 7.304 127.777 120.400 0.122 0.000 2.270 158 K HA 0.558 4.878 4.320 -0.000 0.000 0.255 158 K C -2.722 173.999 176.600 0.201 0.000 0.936 158 K CA -1.898 54.477 56.287 0.147 0.000 0.809 158 K CB 1.716 34.283 32.500 0.111 0.000 1.131 158 K HN 0.188 nan 8.250 nan 0.000 0.427 159 P HA -0.054 nan 4.420 nan 0.000 0.271 159 P C -1.144 176.088 177.300 -0.114 0.000 1.218 159 P CA -0.308 62.616 63.100 -0.294 0.000 0.780 159 P CB 0.460 31.962 31.700 -0.329 0.000 0.901 160 N N 1.274 119.847 118.700 -0.212 0.000 2.493 160 N HA 0.183 4.923 4.740 -0.000 0.000 0.275 160 N C 1.270 176.751 175.510 -0.048 0.000 1.186 160 N CA -0.350 52.697 53.050 -0.004 0.000 0.978 160 N CB -0.213 38.234 38.487 -0.066 0.000 1.184 160 N HN 0.365 nan 8.380 nan 0.000 0.487 161 A N 1.272 124.108 122.820 0.028 0.000 1.893 161 A HA -0.352 3.968 4.320 -0.000 0.000 0.222 161 A C 1.467 179.022 177.584 -0.048 0.000 1.309 161 A CA 2.502 54.534 52.037 -0.008 0.000 0.681 161 A CB -1.242 17.767 19.000 0.015 0.000 0.842 161 A HN 0.870 nan 8.150 nan 0.000 0.468 162 D N -1.413 118.955 120.400 -0.053 0.000 2.158 162 D HA 0.051 4.691 4.640 -0.000 0.000 0.197 162 D C 1.516 177.755 176.300 -0.103 0.000 0.995 162 D CA 1.708 55.667 54.000 -0.067 0.000 0.846 162 D CB -0.789 39.973 40.800 -0.064 0.000 0.941 162 D HN 1.213 nan 8.370 nan 0.000 0.456 163 G N 0.120 108.824 108.800 -0.159 0.000 2.141 163 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.231 163 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.231 163 G C 0.707 175.472 174.900 -0.225 0.000 0.984 163 G CA 0.582 45.553 45.100 -0.214 0.000 0.660 163 G HN 0.469 nan 8.290 nan 0.000 0.525 164 S N 0.028 115.607 115.700 -0.201 0.000 2.859 164 S HA 0.546 5.016 4.470 -0.000 0.000 0.245 164 S C 1.514 175.983 174.600 -0.219 0.000 1.008 164 S CA 0.887 58.986 58.200 -0.168 0.000 1.089 164 S CB 0.233 63.361 63.200 -0.121 0.000 0.798 164 S HN 2.353 nan 8.310 nan 0.000 0.477 165 G N 0.388 108.981 108.800 -0.345 0.000 2.301 165 G HA2 0.066 4.026 3.960 -0.000 0.000 0.194 165 G HA3 0.066 4.026 3.960 -0.000 0.000 0.194 165 G C -1.350 173.123 174.900 -0.711 0.000 1.266 165 G CA -0.819 44.043 45.100 -0.397 0.000 1.210 165 G HN 0.332 nan 8.290 nan 0.000 0.524 166 Y N -1.127 118.940 120.300 -0.387 0.000 2.644 166 Y HA 0.757 5.307 4.550 -0.000 0.000 0.338 166 Y C -0.439 175.174 175.900 -0.479 0.000 1.119 166 Y CA -0.902 56.969 58.100 -0.382 0.000 1.060 166 Y CB 1.621 39.877 38.460 -0.340 0.000 1.294 166 Y HN 0.497 nan 8.280 nan 0.000 0.472 167 F N 2.081 122.095 119.950 0.107 0.000 2.427 167 F HA 0.581 5.108 4.527 -0.000 0.000 0.346 167 F C -0.365 175.473 175.800 0.062 0.000 1.120 167 F CA -0.566 57.472 58.000 0.064 0.000 1.033 167 F CB 1.038 40.048 39.000 0.017 0.000 1.126 167 F HN 0.074 nan 8.300 nan 0.000 0.462 168 I N 3.559 124.280 120.570 0.252 0.000 2.354 168 I HA 0.338 4.508 4.170 -0.000 0.000 0.286 168 I C -0.627 175.611 176.117 0.202 0.000 1.007 168 I CA -0.364 61.055 61.300 0.197 0.000 1.167 168 I CB 1.323 39.467 38.000 0.240 0.000 1.320 168 I HN 0.567 nan 8.210 nan 0.000 0.458 169 S N 6.673 122.379 115.700 0.010 0.000 2.542 169 S HA 0.735 5.205 4.470 -0.000 0.000 0.293 169 S C -0.958 173.399 174.600 -0.404 0.000 1.089 169 S CA -0.824 57.296 58.200 -0.134 0.000 0.961 169 S CB 2.603 65.745 63.200 -0.097 0.000 1.062 169 S HN 0.431 nan 8.310 nan 0.000 0.483 170 L N 2.296 123.151 121.223 -0.614 0.000 2.316 170 L HA 0.670 5.010 4.340 -0.000 0.000 0.280 170 L C -0.222 176.473 176.870 -0.292 0.000 1.006 170 L CA -0.065 54.395 54.840 -0.634 0.000 0.836 170 L CB 1.531 42.914 42.059 -1.125 0.000 1.221 170 L HN 0.894 nan 8.230 nan 0.000 0.418 171 S N 4.174 119.735 115.700 -0.231 0.000 2.508 171 S HA 0.796 5.266 4.470 -0.000 0.000 0.284 171 S C -0.852 173.716 174.600 -0.053 0.000 1.192 171 S CA -0.463 57.651 58.200 -0.143 0.000 1.070 171 S CB 0.895 64.018 63.200 -0.129 0.000 1.004 171 S HN 0.458 nan 8.310 nan 0.000 0.493 172 V N 5.819 125.718 119.914 -0.026 0.000 2.447 172 V HA 0.426 4.546 4.120 -0.000 0.000 0.292 172 V C -0.685 175.422 176.094 0.021 0.000 1.021 172 V CA -0.728 61.595 62.300 0.038 0.000 0.850 172 V CB 1.622 33.500 31.823 0.092 0.000 1.005 172 V HN 0.732 nan 8.190 nan 0.000 0.426 173 V N 4.415 124.352 119.914 0.038 0.000 2.370 173 V HA 0.503 4.623 4.120 -0.000 0.000 0.283 173 V C -0.094 176.024 176.094 0.039 0.000 1.023 173 V CA -0.494 61.824 62.300 0.030 0.000 0.857 173 V CB 1.818 33.662 31.823 0.034 0.000 0.985 173 V HN 0.829 nan 8.190 nan 0.000 0.443 174 N N 4.244 122.962 118.700 0.029 0.000 2.569 174 N HA 0.280 5.020 4.740 -0.000 0.000 0.254 174 N C 0.412 175.936 175.510 0.023 0.000 1.004 174 N CA -0.315 52.754 53.050 0.031 0.000 0.904 174 N CB 1.242 39.749 38.487 0.032 0.000 1.165 174 N HN 0.509 nan 8.380 nan 0.000 0.513 175 N N 2.258 120.972 118.700 0.024 0.000 2.515 175 N HA -0.017 4.723 4.740 -0.000 0.000 0.185 175 N C 0.500 176.019 175.510 0.016 0.000 1.109 175 N CA 0.369 53.430 53.050 0.018 0.000 0.903 175 N CB 0.325 38.823 38.487 0.019 0.000 0.969 175 N HN 0.530 nan 8.380 nan 0.000 0.450 176 N N 0.627 119.337 118.700 0.017 0.000 2.197 176 N HA 0.054 4.794 4.740 -0.000 0.000 0.184 176 N C 1.622 177.140 175.510 0.014 0.000 1.030 176 N CA 0.608 53.667 53.050 0.015 0.000 0.851 176 N CB -0.298 38.199 38.487 0.016 0.000 1.003 176 N HN 0.224 nan 8.380 nan 0.000 0.430 177 L N 0.103 121.335 121.223 0.016 0.000 2.558 177 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 177 L C -0.124 176.754 176.870 0.013 0.000 1.128 177 L CA -0.019 54.830 54.840 0.016 0.000 0.868 177 L CB -0.234 41.837 42.059 0.019 0.000 1.006 177 L HN -0.033 nan 8.230 nan 0.000 0.454 178 K N 1.442 121.849 120.400 0.012 0.000 3.244 178 K HA -0.143 4.177 4.320 -0.000 0.000 0.270 178 K C 0.063 176.666 176.600 0.006 0.000 1.016 178 K CA 1.012 57.304 56.287 0.008 0.000 0.754 178 K CB -1.886 30.618 32.500 0.006 0.000 1.326 178 K HN 0.618 nan 8.250 nan 0.000 0.465 179 T N -2.267 112.291 114.554 0.007 0.000 2.908 179 T HA 0.697 5.047 4.350 -0.000 0.000 0.290 179 T C -0.520 174.175 174.700 -0.008 0.000 1.034 179 T CA -0.986 61.115 62.100 0.001 0.000 1.010 179 T CB 2.216 71.090 68.868 0.011 0.000 1.068 179 T HN 0.123 nan 8.240 nan 0.000 0.481 180 N N 1.434 120.117 118.700 -0.027 0.000 2.549 180 N HA 0.291 5.031 4.740 -0.000 0.000 0.281 180 N C -1.931 173.520 175.510 -0.098 0.000 1.084 180 N CA -0.383 52.638 53.050 -0.048 0.000 0.862 180 N CB 1.480 39.940 38.487 -0.045 0.000 1.333 180 N HN 0.644 nan 8.380 nan 0.000 0.523 181 D N 1.572 121.895 120.400 -0.128 0.000 2.252 181 D HA 0.427 5.067 4.640 -0.000 0.000 0.245 181 D C -0.331 175.730 176.300 -0.398 0.000 1.009 181 D CA -0.217 53.613 54.000 -0.285 0.000 0.870 181 D CB 2.209 42.871 40.800 -0.229 0.000 1.251 181 D HN 0.428 nan 8.370 nan 0.000 0.460 182 R N 1.935 122.044 120.500 -0.650 0.000 2.518 182 R HA 0.308 4.648 4.340 -0.000 0.000 0.287 182 R C -1.763 174.171 176.300 -0.610 0.000 1.135 182 R CA -0.528 55.262 56.100 -0.516 0.000 0.967 182 R CB 0.473 30.606 30.300 -0.279 0.000 1.212 182 R HN 0.198 nan 8.270 nan 0.000 0.422 183 F N 2.292 122.167 119.950 -0.125 0.000 2.426 183 F HA 0.423 4.950 4.527 -0.000 0.000 0.348 183 F C 0.111 175.881 175.800 -0.050 0.000 1.124 183 F CA -0.740 57.234 58.000 -0.044 0.000 1.008 183 F CB 2.475 41.509 39.000 0.056 0.000 1.139 183 F HN 0.191 nan 8.300 nan 0.000 0.452 184 T N 3.415 118.069 114.554 0.167 0.000 2.807 184 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 184 T C -0.649 174.187 174.700 0.227 0.000 0.993 184 T CA -0.629 61.567 62.100 0.160 0.000 0.970 184 T CB 1.684 70.593 68.868 0.068 0.000 0.950 184 T HN 0.278 nan 8.240 nan 0.000 0.441 185 V N 5.829 125.904 119.914 0.268 0.000 2.588 185 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 185 V C -2.435 173.772 176.094 0.188 0.000 1.042 185 V CA -2.352 60.063 62.300 0.192 0.000 0.877 185 V CB 1.922 33.805 31.823 0.100 0.000 0.996 185 V HN 0.671 nan 8.190 nan 0.000 0.425 186 P HA 0.337 nan 4.420 nan 0.000 0.280 186 P C -0.961 176.318 177.300 -0.035 0.000 1.244 186 P CA -0.222 62.866 63.100 -0.020 0.000 0.784 186 P CB 1.067 32.761 31.700 -0.010 0.000 0.913 187 V N 3.242 123.116 119.914 -0.066 0.000 2.380 187 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 187 V C 0.746 176.859 176.094 0.032 0.000 1.015 187 V CA -0.529 61.792 62.300 0.035 0.000 0.834 187 V CB 1.192 33.104 31.823 0.147 0.000 1.009 187 V HN 0.679 nan 8.190 nan 0.000 0.428 188 T N 1.333 115.905 114.554 0.031 0.000 2.724 188 T HA 0.002 4.352 4.350 -0.000 0.000 0.324 188 T C 1.440 176.190 174.700 0.082 0.000 1.071 188 T CA 0.604 62.715 62.100 0.019 0.000 1.061 188 T CB 0.573 69.456 68.868 0.025 0.000 0.990 188 T HN 0.582 nan 8.240 nan 0.000 0.543 189 T N 1.369 115.950 114.554 0.044 0.000 2.720 189 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 189 T C 2.409 177.190 174.700 0.136 0.000 1.037 189 T CA 1.459 63.615 62.100 0.093 0.000 1.144 189 T CB -0.911 67.976 68.868 0.031 0.000 0.864 189 T HN 0.795 nan 8.240 nan 0.000 0.444 190 A N 1.602 124.475 122.820 0.087 0.000 1.877 190 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 190 A C 2.202 179.843 177.584 0.094 0.000 1.186 190 A CA 1.772 53.853 52.037 0.074 0.000 0.620 190 A CB -0.588 18.445 19.000 0.054 0.000 0.822 190 A HN 0.585 nan 8.150 nan 0.000 0.443 191 E N -1.563 118.720 120.200 0.138 0.000 2.077 191 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 191 E C 1.748 178.451 176.600 0.171 0.000 0.989 191 E CA 1.291 57.813 56.400 0.203 0.000 0.800 191 E CB -0.257 29.561 29.700 0.197 0.000 0.746 191 E HN 0.693 nan 8.360 nan 0.000 0.452 192 F N 1.149 121.117 119.950 0.030 0.000 2.293 192 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 192 F C 2.112 177.855 175.800 -0.095 0.000 1.086 192 F CA 1.001 58.978 58.000 -0.038 0.000 1.375 192 F CB -0.026 38.997 39.000 0.039 0.000 1.045 192 F HN -0.065 nan 8.300 nan 0.000 0.516 193 A N -0.403 122.440 122.820 0.038 0.000 1.930 193 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 193 A C 2.282 179.743 177.584 -0.203 0.000 1.175 193 A CA 1.705 53.705 52.037 -0.062 0.000 0.627 193 A CB -1.253 17.755 19.000 0.014 0.000 0.815 193 A HN 0.236 nan 8.150 nan 0.000 0.443 194 V N 0.124 119.897 119.914 -0.235 0.000 2.261 194 V HA -0.358 3.762 4.120 -0.000 0.000 0.246 194 V C 2.659 178.450 176.094 -0.506 0.000 1.047 194 V CA 2.408 64.468 62.300 -0.401 0.000 1.015 194 V CB -0.780 30.657 31.823 -0.643 0.000 0.642 194 V HN 0.598 nan 8.190 nan 0.000 0.446 195 M N -0.535 118.701 119.600 -0.607 0.000 2.065 195 M HA -0.244 4.236 4.480 -0.000 0.000 0.259 195 M C 2.451 178.181 176.300 -0.950 0.000 1.069 195 M CA 2.262 56.975 55.300 -0.978 0.000 1.110 195 M CB -0.681 31.187 32.600 -1.219 0.000 1.328 195 M HN 0.218 nan 8.290 nan 0.000 0.405 196 R N 0.055 120.084 120.500 -0.786 0.000 2.083 196 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 196 R C 1.908 178.098 176.300 -0.184 0.000 1.137 196 R CA 2.265 58.084 56.100 -0.469 0.000 0.951 196 R CB -0.426 29.657 30.300 -0.362 0.000 0.851 196 R HN 0.331 nan 8.270 nan 0.000 0.434 197 T N 0.536 114.988 114.554 -0.169 0.000 2.737 197 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 197 T C 1.859 176.574 174.700 0.025 0.000 1.038 197 T CA 1.267 63.333 62.100 -0.057 0.000 1.144 197 T CB -0.277 68.541 68.868 -0.084 0.000 0.866 197 T HN 0.469 nan 8.240 nan 0.000 0.434 198 A N 1.074 123.883 122.820 -0.019 0.000 1.933 198 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 198 A C 1.930 179.739 177.584 0.375 0.000 1.175 198 A CA 1.202 53.317 52.037 0.129 0.000 0.628 198 A CB -0.828 18.199 19.000 0.044 0.000 0.814 198 A HN 0.402 nan 8.150 nan 0.000 0.444 199 F N 0.715 120.658 119.950 -0.013 0.000 2.206 199 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 199 F C 2.791 178.606 175.800 0.024 0.000 1.090 199 F CA 0.855 58.855 58.000 0.001 0.000 1.323 199 F CB -1.100 37.870 39.000 -0.050 0.000 1.028 199 F HN 0.146 nan 8.300 nan 0.000 0.492 200 S N 0.243 116.076 115.700 0.221 0.000 2.368 200 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 200 S C 1.951 176.648 174.600 0.161 0.000 1.030 200 S CA 1.251 59.535 58.200 0.140 0.000 0.999 200 S CB -0.847 62.415 63.200 0.105 0.000 0.844 200 S HN 0.391 nan 8.310 nan 0.000 0.459 201 F N 2.525 122.522 119.950 0.078 0.000 2.126 201 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 201 F C 2.205 178.096 175.800 0.152 0.000 1.096 201 F CA 1.213 59.270 58.000 0.096 0.000 1.255 201 F CB -0.603 38.427 39.000 0.049 0.000 0.997 201 F HN 0.174 nan 8.300 nan 0.000 0.479 202 A N -0.023 122.839 122.820 0.070 0.000 2.067 202 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 202 A C 2.005 179.580 177.584 -0.016 0.000 1.156 202 A CA 1.001 53.008 52.037 -0.051 0.000 0.683 202 A CB -1.015 17.995 19.000 0.017 0.000 0.808 202 A HN 0.496 nan 8.150 nan 0.000 0.455 203 L N 0.730 121.944 121.223 -0.015 0.000 1.989 203 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 203 L C -0.855 175.959 176.870 -0.094 0.000 1.071 203 L CA 2.513 57.318 54.840 -0.059 0.000 0.749 203 L CB -1.083 40.941 42.059 -0.058 0.000 0.890 203 L HN 0.179 nan 8.230 nan 0.000 0.431 204 P HA -0.110 nan 4.420 nan 0.000 0.220 204 P C 0.927 178.168 177.300 -0.099 0.000 1.148 204 P CA 1.575 64.596 63.100 -0.132 0.000 0.803 204 P CB -0.104 31.520 31.700 -0.127 0.000 0.782 205 H N -0.482 118.532 119.070 -0.093 0.000 2.363 205 H HA 0.001 4.557 4.556 -0.000 0.000 0.301 205 H C 1.920 177.246 175.328 -0.004 0.000 1.074 205 H CA 1.243 57.260 56.048 -0.051 0.000 1.354 205 H CB -1.060 28.620 29.762 -0.137 0.000 1.397 205 H HN 0.162 nan 8.280 nan 0.000 0.516 206 I N -1.916 118.698 120.570 0.074 0.000 2.756 206 I HA -0.127 4.042 4.170 -0.000 0.000 0.262 206 I C 1.580 177.695 176.117 -0.002 0.000 1.225 206 I CA 1.453 62.761 61.300 0.014 0.000 1.472 206 I CB -0.247 37.727 38.000 -0.043 0.000 1.094 206 I HN 0.128 nan 8.210 nan 0.000 0.454 207 M N 1.053 120.652 119.600 -0.002 0.000 2.506 207 M HA 0.239 4.719 4.480 -0.000 0.000 0.260 207 M C 1.597 178.018 176.300 0.202 0.000 1.104 207 M CA 1.086 56.390 55.300 0.006 0.000 1.112 207 M CB 0.183 32.667 32.600 -0.193 0.000 1.401 207 M HN 0.591 nan 8.290 nan 0.000 0.473 208 G N -0.971 107.979 108.800 0.249 0.000 2.157 208 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 208 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 208 G C 0.157 175.280 174.900 0.373 0.000 0.979 208 G CA -0.052 45.291 45.100 0.404 0.000 0.650 208 G HN 0.512 nan 8.290 nan 0.000 0.529 209 W N 1.747 123.098 121.300 0.085 0.000 2.825 209 W HA 0.182 4.842 4.660 -0.000 0.000 0.243 209 W C 1.955 178.502 176.519 0.046 0.000 1.293 209 W CA 0.977 58.449 57.345 0.212 0.000 1.403 209 W CB -0.011 29.543 29.460 0.156 0.000 1.134 209 W HN 0.549 nan 8.180 nan 0.000 0.666 210 D N -0.854 119.554 120.400 0.014 0.000 2.363 210 D HA -0.090 4.550 4.640 -0.000 0.000 0.220 210 D C 1.718 177.938 176.300 -0.133 0.000 0.994 210 D CA 0.528 54.432 54.000 -0.160 0.000 0.890 210 D CB -0.267 40.294 40.800 -0.397 0.000 0.906 210 D HN 0.063 nan 8.370 nan 0.000 0.530 211 R N 0.021 120.383 120.500 -0.230 0.000 2.153 211 R HA 0.071 4.411 4.340 -0.000 0.000 0.218 211 R C 0.332 176.392 176.300 -0.400 0.000 1.072 211 R CA 0.045 55.907 56.100 -0.397 0.000 0.990 211 R CB -0.647 29.283 30.300 -0.616 0.000 0.889 211 R HN 0.267 nan 8.270 nan 0.000 0.452 212 F N 1.809 121.677 119.950 -0.137 0.000 2.541 212 F HA 0.120 4.647 4.527 -0.000 0.000 0.347 212 F C 0.199 175.931 175.800 -0.113 0.000 1.242 212 F CA 0.252 58.157 58.000 -0.159 0.000 1.123 212 F CB 0.329 39.176 39.000 -0.256 0.000 1.354 212 F HN -0.302 nan 8.300 nan 0.000 0.621 213 T N 1.738 116.309 114.554 0.028 0.000 2.952 213 T HA 0.216 4.566 4.350 -0.000 0.000 0.305 213 T C -0.431 174.269 174.700 0.001 0.000 1.064 213 T CA -1.162 60.945 62.100 0.011 0.000 1.008 213 T CB 1.251 70.112 68.868 -0.013 0.000 1.078 213 T HN 0.142 nan 8.240 nan 0.000 0.459 214 N N 3.317 122.020 118.700 0.005 0.000 2.421 214 N HA 0.335 5.075 4.740 -0.000 0.000 0.260 214 N C 0.455 175.962 175.510 -0.005 0.000 1.173 214 N CA 0.203 53.253 53.050 -0.001 0.000 0.960 214 N CB -0.040 38.447 38.487 0.001 0.000 1.273 214 N HN 0.622 nan 8.380 nan 0.000 0.497 215 R N 0.000 120.493 120.500 -0.012 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 215 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535