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 2duq_1_B DATA FIRST_RESID 51 DATA SEQUENCE SEHLKREHSL IKPYQGVGSS SMPLWDFQGS TILTSQYVRL TPDERSKEGS DATA SEQUENCE IWNHQPCFLK DWEMHVHFKV HGTGKKNLHG DGIALWYTRD RLVPGPVFGS DATA SEQUENCE KDNFHGLAIF LDTYPNDETT ERVFPYISVM VNNGSLSYDH SKDGRWTELA DATA SEQUENCE GcTADFRNRD HDTFLAVRYS RGRLTVMTDL EDKNEWKNcI DITGVRLPTG DATA SEQUENCE YYFGASAGTG DLSDNHDIIS MKLFQLMVEH XXXXXXIDWT KIEPSVNFLK 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.651 174.600 0.085 0.000 1.055 51 S CA 0.000 58.274 58.200 0.123 0.000 1.107 51 S CB 0.000 63.225 63.200 0.042 0.000 0.593 52 E N 1.808 121.994 120.200 -0.023 0.000 2.385 52 E HA 0.031 4.381 4.350 0.000 0.000 0.194 52 E C 0.736 177.270 176.600 -0.111 0.000 1.013 52 E CA 0.770 57.096 56.400 -0.123 0.000 0.866 52 E CB -0.308 29.238 29.700 -0.256 0.000 0.832 52 E HN 0.748 nan 8.360 nan 0.000 0.500 53 H N 0.252 119.426 119.070 0.174 0.000 2.549 53 H HA 0.228 4.784 4.556 0.000 0.000 0.279 53 H C -0.128 175.324 175.328 0.208 0.000 1.018 53 H CA -0.736 55.425 56.048 0.189 0.000 1.175 53 H CB 0.614 30.491 29.762 0.191 0.000 1.485 53 H HN 0.061 nan 8.280 nan 0.000 0.543 54 L N 2.385 123.745 121.223 0.229 0.000 2.462 54 L HA 0.057 4.397 4.340 0.000 0.000 0.272 54 L C -0.274 176.566 176.870 -0.049 0.000 1.166 54 L CA -0.149 54.612 54.840 -0.132 0.000 0.880 54 L CB 0.365 42.312 42.059 -0.187 0.000 1.142 54 L HN -0.076 nan 8.230 nan 0.000 0.473 55 K N 5.260 125.618 120.400 -0.069 0.000 2.250 55 K HA 0.129 4.449 4.320 0.000 0.000 0.280 55 K C 0.747 177.337 176.600 -0.018 0.000 1.098 55 K CA -0.356 55.941 56.287 0.017 0.000 0.916 55 K CB 1.121 33.705 32.500 0.139 0.000 1.209 55 K HN 0.536 nan 8.250 nan 0.000 0.461 56 R N 2.910 123.399 120.500 -0.018 0.000 2.120 56 R HA -0.145 4.195 4.340 0.000 0.000 0.234 56 R C 1.639 177.954 176.300 0.025 0.000 1.123 56 R CA 1.712 57.816 56.100 0.007 0.000 0.975 56 R CB 0.070 30.378 30.300 0.013 0.000 0.866 56 R HN 0.612 nan 8.270 nan 0.000 0.446 57 E N -0.756 119.395 120.200 -0.082 0.000 2.338 57 E HA -0.198 4.153 4.350 0.000 0.000 0.197 57 E C 0.178 176.609 176.600 -0.282 0.000 1.007 57 E CA 1.209 57.491 56.400 -0.196 0.000 0.849 57 E CB -0.217 29.290 29.700 -0.322 0.000 0.774 57 E HN 0.540 nan 8.360 nan 0.000 0.506 58 H N 0.066 119.186 119.070 0.083 0.000 2.581 58 H HA 0.425 4.981 4.556 0.000 0.000 0.275 58 H C -0.252 175.228 175.328 0.253 0.000 1.126 58 H CA -0.250 55.848 56.048 0.083 0.000 1.097 58 H CB 0.758 30.535 29.762 0.025 0.000 1.626 58 H HN -0.032 nan 8.280 nan 0.000 0.565 59 S N 1.226 117.170 115.700 0.407 0.000 2.532 59 S HA 0.419 4.889 4.470 0.000 0.000 0.301 59 S C -0.530 174.351 174.600 0.467 0.000 1.083 59 S CA -0.668 57.738 58.200 0.343 0.000 1.025 59 S CB 2.484 65.731 63.200 0.079 0.000 1.056 59 S HN 0.158 nan 8.310 nan 0.000 0.494 60 L N 3.594 124.851 121.223 0.056 0.000 2.316 60 L HA 0.677 5.017 4.340 0.000 0.000 0.280 60 L C -1.544 175.338 176.870 0.019 0.000 1.006 60 L CA -0.103 54.568 54.840 -0.282 0.000 0.836 60 L CB 0.146 41.565 42.059 -1.066 0.000 1.221 60 L HN 0.634 nan 8.230 nan 0.000 0.418 61 I N 5.026 125.653 120.570 0.094 0.000 2.619 61 I HA 0.371 4.541 4.170 0.000 0.000 0.292 61 I C -0.486 175.431 176.117 -0.333 0.000 1.100 61 I CA -1.014 60.285 61.300 -0.002 0.000 1.043 61 I CB 2.164 40.164 38.000 0.001 0.000 1.239 61 I HN 0.568 nan 8.210 nan 0.000 0.420 62 K N 5.907 125.922 120.400 -0.642 0.000 2.469 62 K HA 0.198 4.518 4.320 0.000 0.000 0.274 62 K C -2.068 174.203 176.600 -0.547 0.000 0.983 62 K CA -0.828 54.757 56.287 -1.170 0.000 0.974 62 K CB 0.338 32.370 32.500 -0.781 0.000 0.913 62 K HN 0.289 nan 8.250 nan 0.000 0.493 63 P HA 0.046 nan 4.420 nan 0.000 0.249 63 P C -1.136 175.905 177.300 -0.432 0.000 1.583 63 P CA -0.373 62.391 63.100 -0.560 0.000 0.988 63 P CB -0.480 31.084 31.700 -0.226 0.000 1.530 64 Y N -0.975 119.309 120.300 -0.026 0.000 3.568 64 Y HA -0.180 4.370 4.550 0.000 0.000 0.220 64 Y C 1.065 176.996 175.900 0.052 0.000 1.319 64 Y CA -0.045 58.049 58.100 -0.010 0.000 1.629 64 Y CB -2.919 35.508 38.460 -0.056 0.000 1.515 64 Y HN 0.151 nan 8.280 nan 0.000 0.613 65 Q N -0.026 119.839 119.800 0.109 0.000 2.194 65 Q HA 0.251 4.591 4.340 0.000 0.000 0.214 65 Q C 1.329 177.396 176.000 0.111 0.000 0.838 65 Q CA 0.619 56.486 55.803 0.106 0.000 0.972 65 Q CB 0.965 29.733 28.738 0.049 0.000 1.131 65 Q HN 0.569 nan 8.270 nan 0.000 0.498 66 G N 1.603 110.488 108.800 0.141 0.000 2.265 66 G HA2 0.262 4.222 3.960 0.000 0.000 0.240 66 G HA3 0.262 4.222 3.960 0.000 0.000 0.240 66 G C 0.307 175.291 174.900 0.141 0.000 1.270 66 G CA 0.079 45.265 45.100 0.143 0.000 0.901 66 G HN 0.093 nan 8.290 nan 0.000 0.507 67 V N 1.112 121.079 119.914 0.088 0.000 2.960 67 V HA 0.985 5.105 4.120 0.000 0.000 0.315 67 V C 0.781 176.903 176.094 0.046 0.000 1.087 67 V CA -0.355 61.981 62.300 0.060 0.000 0.982 67 V CB 1.464 33.308 31.823 0.036 0.000 1.039 67 V HN 0.952 nan 8.190 nan 0.000 0.437 68 G N 0.843 109.663 108.800 0.033 0.000 2.535 68 G HA2 0.398 4.358 3.960 0.000 0.000 0.282 68 G HA3 0.398 4.358 3.960 0.000 0.000 0.282 68 G C 1.089 176.004 174.900 0.025 0.000 1.350 68 G CA 0.127 45.246 45.100 0.031 0.000 1.039 68 G HN 1.567 nan 8.290 nan 0.000 0.509 69 S N -1.245 114.470 115.700 0.024 0.000 2.400 69 S HA -0.108 4.363 4.470 0.000 0.000 0.232 69 S C 1.948 176.560 174.600 0.021 0.000 1.025 69 S CA 1.712 59.925 58.200 0.021 0.000 0.993 69 S CB -0.223 62.989 63.200 0.019 0.000 0.808 69 S HN 0.273 nan 8.310 nan 0.000 0.478 70 S N 0.664 116.380 115.700 0.027 0.000 2.710 70 S HA 0.376 4.846 4.470 0.000 0.000 0.224 70 S C 0.487 175.094 174.600 0.012 0.000 0.948 70 S CA 0.324 58.538 58.200 0.022 0.000 0.949 70 S CB -0.482 62.737 63.200 0.032 0.000 0.778 70 S HN 0.569 nan 8.310 nan 0.000 0.498 71 S N 0.952 116.659 115.700 0.011 0.000 3.490 71 S HA -0.121 4.349 4.470 0.000 0.000 0.301 71 S C 0.062 174.655 174.600 -0.012 0.000 1.233 71 S CA 0.682 58.885 58.200 0.005 0.000 0.914 71 S CB -0.947 62.256 63.200 0.006 0.000 1.047 71 S HN 0.416 nan 8.310 nan 0.000 0.602 72 M N 0.922 120.504 119.600 -0.030 0.000 2.318 72 M HA 0.398 4.878 4.480 0.000 0.000 0.347 72 M C -2.354 173.883 176.300 -0.106 0.000 1.175 72 M CA -2.505 52.734 55.300 -0.101 0.000 1.075 72 M CB -0.249 32.245 32.600 -0.177 0.000 1.614 72 M HN -0.197 nan 8.290 nan 0.000 0.456 73 P HA 0.022 nan 4.420 nan 0.000 0.264 73 P C 0.776 178.071 177.300 -0.009 0.000 1.179 73 P CA 0.195 63.286 63.100 -0.015 0.000 0.763 73 P CB 0.402 32.105 31.700 0.005 0.000 0.806 74 L N 0.178 121.477 121.223 0.127 0.000 2.291 74 L HA -0.008 4.332 4.340 0.000 0.000 0.214 74 L C 0.271 177.084 176.870 -0.094 0.000 1.120 74 L CA 1.121 56.009 54.840 0.079 0.000 0.799 74 L CB -0.221 41.957 42.059 0.197 0.000 0.925 74 L HN 0.451 nan 8.230 nan 0.000 0.446 75 W N -0.831 120.569 121.300 0.167 0.000 2.998 75 W HA 0.361 5.021 4.660 0.000 0.000 0.335 75 W C -0.805 175.807 176.519 0.155 0.000 1.110 75 W CA -0.819 56.649 57.345 0.206 0.000 1.230 75 W CB 1.195 30.780 29.460 0.209 0.000 1.405 75 W HN -0.244 nan 8.180 nan 0.000 0.493 76 D N 2.523 123.125 120.400 0.337 0.000 2.248 76 D HA 0.499 5.139 4.640 0.000 0.000 0.246 76 D C -0.704 175.736 176.300 0.235 0.000 1.027 76 D CA -0.366 53.701 54.000 0.111 0.000 0.853 76 D CB 1.868 42.706 40.800 0.064 0.000 1.243 76 D HN 0.164 nan 8.370 nan 0.000 0.462 77 F N -0.671 119.393 119.950 0.190 0.000 2.598 77 F HA 0.676 5.203 4.527 0.000 0.000 0.327 77 F C -0.400 175.480 175.800 0.133 0.000 1.057 77 F CA -0.931 57.168 58.000 0.166 0.000 0.957 77 F CB 1.675 40.740 39.000 0.107 0.000 1.278 77 F HN 0.028 nan 8.300 nan 0.000 0.484 78 Q N 1.108 121.142 119.800 0.390 0.000 2.522 78 Q HA 0.537 4.877 4.340 0.000 0.000 0.285 78 Q C -0.076 176.053 176.000 0.215 0.000 0.982 78 Q CA 0.080 56.033 55.803 0.249 0.000 0.805 78 Q CB 2.103 30.945 28.738 0.174 0.000 1.457 78 Q HN 1.530 nan 8.270 nan 0.000 0.394 79 G N 1.571 110.464 108.800 0.155 0.000 2.498 79 G HA2 -0.282 3.678 3.960 0.000 0.000 0.245 79 G HA3 -0.282 3.678 3.960 0.000 0.000 0.245 79 G C 0.407 175.371 174.900 0.107 0.000 1.204 79 G CA 0.252 45.421 45.100 0.115 0.000 0.933 79 G HN 0.632 nan 8.290 nan 0.000 0.574 80 S N 0.987 116.736 115.700 0.082 0.000 2.515 80 S HA 0.163 4.633 4.470 0.000 0.000 0.231 80 S C 1.291 175.913 174.600 0.037 0.000 0.987 80 S CA 1.391 59.626 58.200 0.058 0.000 0.936 80 S CB -0.231 62.999 63.200 0.050 0.000 0.766 80 S HN 0.921 nan 8.310 nan 0.000 0.528 81 T N 3.857 118.440 114.554 0.048 0.000 2.905 81 T HA 0.186 4.537 4.350 0.000 0.000 0.299 81 T C 0.126 174.710 174.700 -0.194 0.000 1.024 81 T CA 0.478 62.558 62.100 -0.033 0.000 1.151 81 T CB -0.345 68.540 68.868 0.029 0.000 0.987 81 T HN 0.410 nan 8.240 nan 0.000 0.535 82 I N 0.524 120.961 120.570 -0.221 0.000 2.608 82 I HA 0.615 4.785 4.170 0.000 0.000 0.295 82 I C -0.855 175.061 176.117 -0.334 0.000 1.049 82 I CA -1.504 59.608 61.300 -0.314 0.000 1.063 82 I CB 1.631 39.544 38.000 -0.145 0.000 1.248 82 I HN 0.376 nan 8.210 nan 0.000 0.424 83 L N 4.991 125.970 121.223 -0.407 0.000 2.276 83 L HA 0.547 4.888 4.340 0.000 0.000 0.286 83 L C 0.535 177.303 176.870 -0.170 0.000 1.061 83 L CA -0.321 54.352 54.840 -0.279 0.000 0.807 83 L CB 1.294 43.244 42.059 -0.181 0.000 1.177 83 L HN 0.851 nan 8.230 nan 0.000 0.429 84 T N -1.993 112.444 114.554 -0.194 0.000 2.927 84 T HA 0.241 4.591 4.350 0.000 0.000 0.286 84 T C 1.144 175.759 174.700 -0.142 0.000 1.040 84 T CA -0.078 61.868 62.100 -0.256 0.000 1.010 84 T CB 1.736 70.248 68.868 -0.593 0.000 1.177 84 T HN 0.594 nan 8.240 nan 0.000 0.546 85 S N 0.392 115.988 115.700 -0.174 0.000 2.383 85 S HA -0.165 4.305 4.470 0.000 0.000 0.229 85 S C 1.499 176.023 174.600 -0.127 0.000 1.030 85 S CA 0.905 59.029 58.200 -0.126 0.000 1.002 85 S CB -0.557 62.576 63.200 -0.111 0.000 0.829 85 S HN 0.694 nan 8.310 nan 0.000 0.467 86 Q N 0.015 119.692 119.800 -0.206 0.000 2.317 86 Q HA 0.332 4.672 4.340 0.000 0.000 0.220 86 Q C -0.586 175.473 176.000 0.097 0.000 0.873 86 Q CA 0.192 55.949 55.803 -0.076 0.000 0.936 86 Q CB 0.645 29.375 28.738 -0.013 0.000 1.105 86 Q HN 0.930 nan 8.270 nan 0.000 0.520 87 Y N -4.559 115.855 120.300 0.191 0.000 2.662 87 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 87 Y C -0.923 174.860 175.900 -0.194 0.000 1.185 87 Y CA -1.580 56.543 58.100 0.037 0.000 1.074 87 Y CB 0.494 38.925 38.460 -0.048 0.000 1.330 87 Y HN -0.340 nan 8.280 nan 0.000 0.458 88 V N 3.072 122.818 119.914 -0.281 0.000 2.385 88 V HA 0.420 4.540 4.120 0.000 0.000 0.269 88 V C 0.069 176.150 176.094 -0.021 0.000 1.043 88 V CA -0.473 61.621 62.300 -0.343 0.000 0.906 88 V CB 0.900 32.373 31.823 -0.584 0.000 0.995 88 V HN 0.738 nan 8.190 nan 0.000 0.467 89 R N 4.564 125.114 120.500 0.083 0.000 2.235 89 R HA 0.389 4.729 4.340 0.000 0.000 0.338 89 R C 0.748 177.055 176.300 0.012 0.000 1.087 89 R CA -0.388 55.764 56.100 0.086 0.000 0.948 89 R CB 0.442 30.842 30.300 0.167 0.000 1.099 89 R HN 0.757 nan 8.270 nan 0.000 0.483 90 L N 2.107 123.341 121.223 0.019 0.000 2.017 90 L HA -0.065 4.275 4.340 0.000 0.000 0.208 90 L C 1.105 178.015 176.870 0.067 0.000 1.073 90 L CA 1.402 56.264 54.840 0.036 0.000 0.745 90 L CB -0.429 41.655 42.059 0.041 0.000 0.894 90 L HN 0.667 nan 8.230 nan 0.000 0.432 91 T N -3.775 110.844 114.554 0.108 0.000 2.909 91 T HA 0.523 4.873 4.350 0.000 0.000 0.299 91 T C -2.785 171.948 174.700 0.056 0.000 1.073 91 T CA -2.048 60.118 62.100 0.109 0.000 0.999 91 T CB 2.610 71.590 68.868 0.188 0.000 1.098 91 T HN -0.226 nan 8.240 nan 0.000 0.477 92 P HA 0.262 nan 4.420 nan 0.000 0.279 92 P C -0.492 176.783 177.300 -0.041 0.000 1.282 92 P CA -0.211 62.875 63.100 -0.023 0.000 0.788 92 P CB 0.540 32.239 31.700 -0.002 0.000 1.139 93 D N -0.034 120.317 120.400 -0.082 0.000 2.845 93 D HA 0.108 4.748 4.640 0.000 0.000 0.235 93 D C -0.496 175.783 176.300 -0.035 0.000 1.158 93 D CA 0.182 54.131 54.000 -0.086 0.000 0.990 93 D CB -0.659 40.065 40.800 -0.127 0.000 1.094 93 D HN 0.216 nan 8.370 nan 0.000 0.486 94 E N 0.199 120.394 120.200 -0.009 0.000 2.343 94 E HA 0.413 4.763 4.350 0.000 0.000 0.270 94 E C -0.114 176.494 176.600 0.012 0.000 0.895 94 E CA -1.006 55.395 56.400 0.001 0.000 0.767 94 E CB 2.018 31.721 29.700 0.005 0.000 1.248 94 E HN 0.097 nan 8.360 nan 0.000 0.440 95 R N 0.510 121.012 120.500 0.004 0.000 2.694 95 R HA 0.176 4.516 4.340 0.000 0.000 0.268 95 R C -0.219 176.084 176.300 0.006 0.000 1.061 95 R CA 0.092 56.193 56.100 0.001 0.000 1.133 95 R CB 0.382 30.675 30.300 -0.011 0.000 1.020 95 R HN 0.602 nan 8.270 nan 0.000 0.475 96 S N 0.749 116.451 115.700 0.003 0.000 3.706 96 S HA -0.109 4.361 4.470 0.000 0.000 0.363 96 S C -0.601 174.005 174.600 0.011 0.000 0.999 96 S CA 0.954 59.154 58.200 -0.000 0.000 1.143 96 S CB -0.902 62.295 63.200 -0.005 0.000 0.902 96 S HN 0.453 nan 8.310 nan 0.000 0.476 97 K N 1.650 122.065 120.400 0.025 0.000 2.267 97 K HA 0.673 4.993 4.320 0.000 0.000 0.246 97 K C 0.255 176.879 176.600 0.041 0.000 0.954 97 K CA -0.758 55.551 56.287 0.037 0.000 0.824 97 K CB 1.631 34.161 32.500 0.051 0.000 1.167 97 K HN 0.685 nan 8.250 nan 0.000 0.431 98 E N -0.571 119.657 120.200 0.048 0.000 2.340 98 E HA 0.778 5.128 4.350 0.000 0.000 0.273 98 E C -0.698 175.947 176.600 0.075 0.000 0.891 98 E CA -1.331 55.103 56.400 0.058 0.000 0.757 98 E CB 2.080 31.812 29.700 0.054 0.000 1.231 98 E HN 0.513 nan 8.360 nan 0.000 0.439 99 G N 0.665 109.516 108.800 0.086 0.000 2.746 99 G HA2 0.544 4.504 3.960 0.000 0.000 0.297 99 G HA3 0.544 4.504 3.960 0.000 0.000 0.297 99 G C -1.290 173.677 174.900 0.110 0.000 1.426 99 G CA -0.617 44.542 45.100 0.098 0.000 0.989 99 G HN 0.409 nan 8.290 nan 0.000 0.520 100 S N -0.252 115.534 115.700 0.144 0.000 2.595 100 S HA 0.778 5.248 4.470 0.000 0.000 0.281 100 S C -1.064 173.621 174.600 0.142 0.000 1.117 100 S CA -0.602 57.672 58.200 0.124 0.000 0.873 100 S CB 1.966 65.316 63.200 0.251 0.000 1.108 100 S HN 0.805 nan 8.310 nan 0.000 0.477 101 I N 1.170 121.736 120.570 -0.008 0.000 2.607 101 I HA 0.576 4.746 4.170 0.000 0.000 0.290 101 I C -2.229 173.918 176.117 0.050 0.000 1.129 101 I CA -0.529 60.867 61.300 0.161 0.000 1.042 101 I CB 1.301 39.389 38.000 0.146 0.000 1.242 101 I HN 0.751 nan 8.210 nan 0.000 0.421 102 W N 6.150 127.706 121.300 0.427 0.000 2.883 102 W HA 0.413 5.073 4.660 0.000 0.000 0.335 102 W C -0.178 176.411 176.519 0.118 0.000 1.083 102 W CA -0.497 57.015 57.345 0.277 0.000 1.233 102 W CB 1.461 30.931 29.460 0.016 0.000 1.412 102 W HN 0.372 nan 8.180 nan 0.000 0.490 103 N N 1.971 120.633 118.700 -0.064 0.000 2.468 103 N HA -0.101 4.639 4.740 0.000 0.000 0.265 103 N C 1.051 176.496 175.510 -0.109 0.000 1.199 103 N CA 0.143 52.724 53.050 -0.782 0.000 0.928 103 N CB 0.628 38.675 38.487 -0.733 0.000 1.059 103 N HN 0.678 nan 8.380 nan 0.000 0.467 104 H N 2.702 121.637 119.070 -0.224 0.000 2.423 104 H HA -0.007 4.549 4.556 0.000 0.000 0.297 104 H C -0.048 175.347 175.328 0.112 0.000 1.075 104 H CA 1.602 57.627 56.048 -0.038 0.000 1.342 104 H CB 0.409 30.143 29.762 -0.047 0.000 1.395 104 H HN 0.601 nan 8.280 nan 0.000 0.530 105 Q N 1.114 120.955 119.800 0.068 0.000 2.282 105 Q HA 0.322 4.662 4.340 0.000 0.000 0.260 105 Q C -2.501 173.557 176.000 0.097 0.000 0.964 105 Q CA -2.513 53.344 55.803 0.090 0.000 0.880 105 Q CB 1.948 30.746 28.738 0.101 0.000 1.286 105 Q HN 0.229 nan 8.270 nan 0.000 0.445 106 P HA -0.045 nan 4.420 nan 0.000 0.270 106 P C -0.838 176.273 177.300 -0.314 0.000 1.223 106 P CA -0.390 62.346 63.100 -0.608 0.000 0.785 106 P CB 0.548 31.732 31.700 -0.861 0.000 0.923 107 C N 3.192 122.183 119.300 -0.514 0.000 2.319 107 C HA 0.484 4.944 4.460 0.000 0.000 0.335 107 C C 0.373 175.081 174.990 -0.470 0.000 1.274 107 C CA -0.300 58.431 59.018 -0.477 0.000 1.806 107 C CB -1.652 25.794 27.740 -0.491 0.000 2.329 107 C HN 0.514 nan 8.230 nan 0.000 0.524 108 F N 4.828 124.781 119.950 0.004 0.000 2.735 108 F HA 0.364 4.891 4.527 0.000 0.000 0.304 108 F C 0.625 176.448 175.800 0.037 0.000 1.119 108 F CA -0.320 57.699 58.000 0.033 0.000 1.280 108 F CB 0.007 39.019 39.000 0.021 0.000 0.994 108 F HN 0.374 nan 8.300 nan 0.000 0.520 109 L N 1.017 122.347 121.223 0.177 0.000 2.380 109 L HA 0.188 4.528 4.340 0.000 0.000 0.273 109 L C 1.250 178.265 176.870 0.241 0.000 1.138 109 L CA -0.042 54.916 54.840 0.198 0.000 0.832 109 L CB 1.109 43.323 42.059 0.258 0.000 1.124 109 L HN 0.186 nan 8.230 nan 0.000 0.454 110 K N 0.833 121.265 120.400 0.053 0.000 2.262 110 K HA 0.103 4.423 4.320 0.000 0.000 0.200 110 K C -0.406 176.202 176.600 0.014 0.000 1.049 110 K CA 0.557 56.796 56.287 -0.081 0.000 0.979 110 K CB 0.345 32.441 32.500 -0.672 0.000 0.773 110 K HN 0.612 nan 8.250 nan 0.000 0.474 111 D N 0.475 120.900 120.400 0.042 0.000 2.696 111 D HA 0.209 4.850 4.640 0.000 0.000 0.251 111 D C -0.689 175.657 176.300 0.077 0.000 1.188 111 D CA -0.439 53.509 54.000 -0.087 0.000 0.876 111 D CB 1.458 42.223 40.800 -0.058 0.000 1.334 111 D HN 0.137 nan 8.370 nan 0.000 0.540 112 W N 0.630 121.964 121.300 0.057 0.000 3.137 112 W HA 0.561 5.221 4.660 0.000 0.000 0.324 112 W C -1.464 175.110 176.519 0.092 0.000 1.253 112 W CA -0.889 56.505 57.345 0.081 0.000 1.183 112 W CB 1.578 31.099 29.460 0.101 0.000 1.424 112 W HN 0.219 nan 8.180 nan 0.000 0.566 113 E N 2.027 122.538 120.200 0.519 0.000 2.241 113 E HA 0.423 4.773 4.350 0.000 0.000 0.263 113 E C -1.486 175.422 176.600 0.512 0.000 0.882 113 E CA -0.870 55.798 56.400 0.447 0.000 0.769 113 E CB 1.971 31.831 29.700 0.267 0.000 1.185 113 E HN 0.395 nan 8.360 nan 0.000 0.415 114 M N 4.549 124.446 119.600 0.494 0.000 2.129 114 M HA 0.283 4.763 4.480 0.000 0.000 0.348 114 M C -1.614 174.940 176.300 0.423 0.000 1.116 114 M CA -0.192 55.268 55.300 0.267 0.000 1.022 114 M CB 0.748 33.345 32.600 -0.004 0.000 1.599 114 M HN 0.483 nan 8.290 nan 0.000 0.449 115 H N 3.964 123.186 119.070 0.253 0.000 2.488 115 H HA 0.583 5.139 4.556 0.000 0.000 0.322 115 H C -1.074 174.444 175.328 0.318 0.000 1.078 115 H CA -1.035 55.208 56.048 0.324 0.000 1.260 115 H CB 1.173 31.214 29.762 0.465 0.000 1.425 115 H HN 0.434 nan 8.280 nan 0.000 0.471 116 V N 4.092 124.276 119.914 0.450 0.000 2.378 116 V HA 0.051 4.172 4.120 0.000 0.000 0.288 116 V C -0.102 176.337 176.094 0.575 0.000 1.016 116 V CA -0.669 61.871 62.300 0.399 0.000 0.840 116 V CB 1.333 33.297 31.823 0.234 0.000 0.994 116 V HN 0.806 nan 8.190 nan 0.000 0.431 117 H N 6.179 125.459 119.070 0.351 0.000 2.594 117 H HA 0.608 5.164 4.556 0.000 0.000 0.304 117 H C -1.055 174.296 175.328 0.037 0.000 1.068 117 H CA -0.694 55.400 56.048 0.078 0.000 1.308 117 H CB 0.723 30.551 29.762 0.110 0.000 1.409 117 H HN 0.635 nan 8.280 nan 0.000 0.460 118 F N 2.745 122.698 119.950 0.004 0.000 2.620 118 F HA 0.590 5.117 4.527 0.000 0.000 0.320 118 F C -1.662 174.079 175.800 -0.099 0.000 1.069 118 F CA -1.384 56.556 58.000 -0.100 0.000 0.953 118 F CB 1.679 40.612 39.000 -0.113 0.000 1.322 118 F HN 0.303 nan 8.300 nan 0.000 0.479 119 K N 1.999 122.409 120.400 0.016 0.000 2.565 119 K HA 0.639 4.959 4.320 0.000 0.000 0.249 119 K C -2.363 174.372 176.600 0.225 0.000 0.958 119 K CA -0.682 55.587 56.287 -0.030 0.000 0.806 119 K CB 2.453 34.850 32.500 -0.171 0.000 1.194 119 K HN 0.722 nan 8.250 nan 0.000 0.434 120 V N 5.098 125.182 119.914 0.282 0.000 2.378 120 V HA 0.456 4.576 4.120 0.000 0.000 0.288 120 V C -1.002 175.188 176.094 0.160 0.000 1.016 120 V CA -0.643 61.790 62.300 0.221 0.000 0.840 120 V CB 0.868 32.946 31.823 0.424 0.000 0.994 120 V HN 0.964 nan 8.190 nan 0.000 0.431 121 H N 2.060 121.052 119.070 -0.130 0.000 3.079 121 H HA 0.907 5.463 4.556 0.000 0.000 0.356 121 H C -0.376 174.862 175.328 -0.151 0.000 1.221 121 H CA -0.385 55.581 56.048 -0.137 0.000 1.185 121 H CB 2.104 31.783 29.762 -0.139 0.000 1.882 121 H HN 0.883 nan 8.280 nan 0.000 0.543 122 G N -0.398 108.330 108.800 -0.120 0.000 2.495 122 G HA2 0.353 4.313 3.960 0.000 0.000 0.294 122 G HA3 0.353 4.313 3.960 0.000 0.000 0.294 122 G C 0.107 174.973 174.900 -0.058 0.000 1.397 122 G CA -0.415 44.601 45.100 -0.140 0.000 0.790 122 G HN 1.036 nan 8.290 nan 0.000 0.486 123 T N -1.954 112.575 114.554 -0.042 0.000 3.107 123 T HA 0.374 4.724 4.350 0.000 0.000 0.249 123 T C 1.292 175.994 174.700 0.003 0.000 1.096 123 T CA 0.871 62.962 62.100 -0.015 0.000 1.012 123 T CB 0.036 68.897 68.868 -0.012 0.000 0.977 123 T HN 1.241 nan 8.240 nan 0.000 0.527 124 G N 1.550 110.360 108.800 0.016 0.000 2.353 124 G HA2 0.332 4.292 3.960 0.000 0.000 0.239 124 G HA3 0.332 4.292 3.960 0.000 0.000 0.239 124 G C -0.489 174.458 174.900 0.079 0.000 1.295 124 G CA -0.571 44.564 45.100 0.058 0.000 0.884 124 G HN 0.482 nan 8.290 nan 0.000 0.537 125 K N 2.293 122.734 120.400 0.068 0.000 2.118 125 K HA 0.368 4.688 4.320 0.000 0.000 0.267 125 K C 0.654 177.313 176.600 0.097 0.000 0.991 125 K CA -0.484 55.843 56.287 0.066 0.000 0.916 125 K CB 1.461 33.984 32.500 0.038 0.000 1.041 125 K HN 0.725 nan 8.250 nan 0.000 0.455 126 K N 0.669 121.127 120.400 0.097 0.000 1.779 126 K HA -0.383 3.937 4.320 0.000 0.000 0.128 126 K C 0.507 177.198 176.600 0.152 0.000 1.288 126 K CA 1.997 58.344 56.287 0.100 0.000 0.398 126 K CB -0.897 31.636 32.500 0.056 0.000 0.609 126 K HN 0.763 nan 8.250 nan 0.000 0.874 127 N N 0.946 119.682 118.700 0.060 0.000 2.398 127 N HA 0.111 4.851 4.740 0.000 0.000 0.188 127 N C -0.192 175.189 175.510 -0.214 0.000 1.122 127 N CA -0.140 52.872 53.050 -0.064 0.000 0.866 127 N CB -0.003 38.459 38.487 -0.042 0.000 0.970 127 N HN 0.164 nan 8.380 nan 0.000 0.462 128 L N 3.322 124.515 121.223 -0.050 0.000 2.437 128 L HA 0.144 4.484 4.340 0.000 0.000 0.243 128 L C -0.077 176.782 176.870 -0.017 0.000 1.346 128 L CA 0.010 54.814 54.840 -0.060 0.000 1.233 128 L CB -1.104 40.950 42.059 -0.007 0.000 1.436 128 L HN 0.338 nan 8.230 nan 0.000 0.416 129 H N -0.744 118.327 119.070 0.001 0.000 3.037 129 H HA 0.841 5.397 4.556 0.000 0.000 0.355 129 H C -0.555 174.792 175.328 0.032 0.000 1.263 129 H CA -0.609 55.442 56.048 0.005 0.000 1.129 129 H CB 2.185 31.969 29.762 0.036 0.000 1.861 129 H HN 0.199 nan 8.280 nan 0.000 0.546 130 G N -0.121 108.819 108.800 0.233 0.000 2.322 130 G HA2 0.104 4.064 3.960 0.000 0.000 0.295 130 G HA3 0.104 4.064 3.960 0.000 0.000 0.295 130 G C -1.032 174.094 174.900 0.377 0.000 1.369 130 G CA -0.320 44.953 45.100 0.288 0.000 0.821 130 G HN 0.538 nan 8.290 nan 0.000 0.536 131 D N -0.630 120.009 120.400 0.399 0.000 2.423 131 D HA 0.398 5.038 4.640 0.000 0.000 0.212 131 D C 1.207 177.890 176.300 0.637 0.000 1.060 131 D CA 1.530 55.787 54.000 0.428 0.000 0.872 131 D CB 1.600 42.588 40.800 0.312 0.000 1.012 131 D HN 1.239 nan 8.370 nan 0.000 0.503 132 G N 0.614 109.715 108.800 0.502 0.000 2.315 132 G HA2 0.030 3.990 3.960 0.000 0.000 0.296 132 G HA3 0.030 3.990 3.960 0.000 0.000 0.296 132 G C -1.516 173.323 174.900 -0.101 0.000 1.289 132 G CA -0.875 44.439 45.100 0.357 0.000 0.996 132 G HN 0.048 nan 8.290 nan 0.000 0.487 133 I N 0.868 121.264 120.570 -0.290 0.000 2.646 133 I HA 0.699 4.869 4.170 0.000 0.000 0.299 133 I C 0.506 176.231 176.117 -0.652 0.000 1.036 133 I CA -0.839 60.232 61.300 -0.382 0.000 1.074 133 I CB 2.102 39.909 38.000 -0.322 0.000 1.258 133 I HN 1.029 nan 8.210 nan 0.000 0.430 134 A N 6.594 129.134 122.820 -0.466 0.000 2.350 134 A HA 0.877 5.197 4.320 0.000 0.000 0.324 134 A C -1.075 176.080 177.584 -0.714 0.000 1.118 134 A CA -0.513 51.133 52.037 -0.652 0.000 0.783 134 A CB 1.088 19.768 19.000 -0.535 0.000 1.236 134 A HN 0.627 nan 8.150 nan 0.000 0.457 135 L N 0.724 121.447 121.223 -0.834 0.000 2.334 135 L HA 0.638 4.978 4.340 0.000 0.000 0.276 135 L C -1.145 175.292 176.870 -0.721 0.000 1.014 135 L CA -0.378 54.116 54.840 -0.577 0.000 0.815 135 L CB 1.628 43.496 42.059 -0.318 0.000 1.268 135 L HN 0.829 nan 8.230 nan 0.000 0.428 136 W N 1.727 122.970 121.300 -0.095 0.000 2.819 136 W HA 0.470 5.131 4.660 0.000 0.000 0.337 136 W C -1.095 175.519 176.519 0.158 0.000 1.077 136 W CA -0.568 56.761 57.345 -0.027 0.000 1.226 136 W CB 1.658 31.082 29.460 -0.061 0.000 1.419 136 W HN 0.226 nan 8.180 nan 0.000 0.502 137 Y N 3.467 123.924 120.300 0.262 0.000 2.445 137 Y HA 0.556 5.106 4.550 0.000 0.000 0.332 137 Y C -0.551 175.495 175.900 0.242 0.000 1.037 137 Y CA -0.776 57.336 58.100 0.021 0.000 1.296 137 Y CB 0.706 39.051 38.460 -0.192 0.000 1.099 137 Y HN 0.403 nan 8.280 nan 0.000 0.496 138 T N 1.816 116.289 114.554 -0.134 0.000 2.864 138 T HA 0.355 4.705 4.350 0.000 0.000 0.299 138 T C 0.550 174.690 174.700 -0.933 0.000 1.166 138 T CA -1.070 60.828 62.100 -0.337 0.000 1.007 138 T CB 2.189 71.057 68.868 0.000 0.000 1.219 138 T HN 0.549 nan 8.240 nan 0.000 0.506 139 R N 0.237 119.931 120.500 -1.343 0.000 2.092 139 R HA -0.021 4.319 4.340 0.000 0.000 0.231 139 R C -0.613 175.431 176.300 -0.427 0.000 1.119 139 R CA 1.180 56.617 56.100 -1.105 0.000 0.970 139 R CB -0.330 29.497 30.300 -0.789 0.000 0.864 139 R HN 0.721 nan 8.270 nan 0.000 0.440 140 D N 0.728 120.869 120.400 -0.431 0.000 2.185 140 D HA 0.212 4.852 4.640 0.000 0.000 0.247 140 D C -0.408 175.358 176.300 -0.890 0.000 1.027 140 D CA -0.383 53.322 54.000 -0.492 0.000 0.861 140 D CB 1.767 42.344 40.800 -0.372 0.000 1.202 140 D HN 0.188 nan 8.370 nan 0.000 0.453 141 R N 0.013 119.814 120.500 -1.164 0.000 2.888 141 R HA 0.653 4.993 4.340 0.000 0.000 0.266 141 R C -0.082 175.395 176.300 -1.372 0.000 1.020 141 R CA -0.966 53.977 56.100 -1.928 0.000 0.963 141 R CB 0.599 29.873 30.300 -1.711 0.000 1.197 141 R HN 0.375 nan 8.270 nan 0.000 0.481 142 L N -0.632 119.651 121.223 -1.567 0.000 3.737 142 L HA -0.164 4.176 4.340 0.000 0.000 0.418 142 L C -0.999 175.636 176.870 -0.392 0.000 1.216 142 L CA 0.184 54.657 54.840 -0.610 0.000 0.915 142 L CB -1.464 40.377 42.059 -0.363 0.000 1.834 142 L HN 0.457 nan 8.230 nan 0.000 0.943 143 V N 0.211 119.876 119.914 -0.415 0.000 2.349 143 V HA 0.451 4.571 4.120 0.000 0.000 0.284 143 V C -1.535 174.482 176.094 -0.129 0.000 1.014 143 V CA -1.107 61.050 62.300 -0.238 0.000 0.826 143 V CB 1.705 33.374 31.823 -0.257 0.000 1.009 143 V HN -0.010 nan 8.190 nan 0.000 0.431 144 P HA 0.691 nan 4.420 nan 0.000 0.279 144 P C 0.131 177.430 177.300 -0.001 0.000 1.282 144 P CA 0.145 63.252 63.100 0.011 0.000 0.788 144 P CB 1.844 33.562 31.700 0.031 0.000 1.139 145 G N -1.063 107.752 108.800 0.025 0.000 2.336 145 G HA2 0.207 4.167 3.960 0.000 0.000 0.286 145 G HA3 0.207 4.167 3.960 0.000 0.000 0.286 145 G C -2.725 172.194 174.900 0.031 0.000 1.269 145 G CA -0.437 44.678 45.100 0.025 0.000 0.873 145 G HN 0.280 nan 8.290 nan 0.000 0.494 146 P HA 0.179 nan 4.420 nan 0.000 0.245 146 P C 0.395 177.681 177.300 -0.023 0.000 1.206 146 P CA 0.394 63.483 63.100 -0.018 0.000 0.781 146 P CB 0.452 32.152 31.700 0.000 0.000 0.994 147 V N 2.087 122.058 119.914 0.095 0.000 2.267 147 V HA 0.171 4.291 4.120 0.000 0.000 0.254 147 V C 0.230 176.477 176.094 0.255 0.000 1.144 147 V CA -0.407 61.947 62.300 0.090 0.000 0.992 147 V CB -2.117 29.911 31.823 0.343 0.000 1.199 147 V HN 0.030 nan 8.190 nan 0.000 0.493 148 F N 3.205 123.184 119.950 0.049 0.000 3.048 148 F HA -0.223 4.305 4.527 0.000 0.000 0.269 148 F C 1.639 177.508 175.800 0.114 0.000 0.960 148 F CA 1.125 59.163 58.000 0.063 0.000 0.909 148 F CB -1.666 37.361 39.000 0.044 0.000 0.837 148 F HN 0.768 nan 8.300 nan 0.000 0.768 149 G N -1.206 107.694 108.800 0.167 0.000 2.175 149 G HA2 -0.175 3.785 3.960 0.000 0.000 0.244 149 G HA3 -0.175 3.785 3.960 0.000 0.000 0.244 149 G C 0.242 175.234 174.900 0.153 0.000 0.982 149 G CA 0.252 45.435 45.100 0.139 0.000 0.641 149 G HN 0.903 nan 8.290 nan 0.000 0.527 150 S N -0.282 115.532 115.700 0.190 0.000 2.689 150 S HA 0.668 5.138 4.470 0.000 0.000 0.306 150 S C 0.433 175.031 174.600 -0.004 0.000 1.104 150 S CA 0.106 58.331 58.200 0.041 0.000 0.973 150 S CB 0.897 63.969 63.200 -0.213 0.000 1.121 150 S HN 0.859 nan 8.310 nan 0.000 0.523 151 K N 1.464 121.805 120.400 -0.099 0.000 2.436 151 K HA 0.203 4.523 4.320 0.000 0.000 0.275 151 K C -0.329 176.357 176.600 0.142 0.000 0.999 151 K CA -0.306 55.975 56.287 -0.009 0.000 0.980 151 K CB 0.297 32.761 32.500 -0.058 0.000 0.919 151 K HN 0.406 nan 8.250 nan 0.000 0.484 152 D N 1.306 121.828 120.400 0.203 0.000 2.451 152 D HA 0.103 4.743 4.640 0.000 0.000 0.259 152 D C -0.488 175.944 176.300 0.220 0.000 1.201 152 D CA -0.145 54.049 54.000 0.324 0.000 1.028 152 D CB 0.240 41.177 40.800 0.229 0.000 1.095 152 D HN 0.819 nan 8.370 nan 0.000 0.539 153 N N -0.689 118.064 118.700 0.089 0.000 2.735 153 N HA -0.245 4.495 4.740 0.000 0.000 0.248 153 N C -0.537 174.883 175.510 -0.148 0.000 1.083 153 N CA 0.533 53.523 53.050 -0.099 0.000 0.703 153 N CB -1.810 36.661 38.487 -0.028 0.000 1.005 153 N HN 0.281 nan 8.380 nan 0.000 0.550 154 F N -0.764 119.193 119.950 0.011 0.000 2.378 154 F HA 0.477 5.004 4.527 0.000 0.000 0.319 154 F C 0.945 176.692 175.800 -0.088 0.000 1.155 154 F CA -0.752 57.255 58.000 0.011 0.000 1.157 154 F CB 0.608 39.650 39.000 0.070 0.000 1.252 154 F HN 0.005 nan 8.300 nan 0.000 0.550 155 H N 0.877 120.070 119.070 0.204 0.000 2.551 155 H HA 0.572 5.128 4.556 0.000 0.000 0.321 155 H C 0.471 175.975 175.328 0.294 0.000 1.028 155 H CA -0.113 56.032 56.048 0.163 0.000 1.215 155 H CB 0.847 30.638 29.762 0.048 0.000 1.414 155 H HN 1.084 nan 8.280 nan 0.000 0.480 156 G N 1.911 111.046 108.800 0.559 0.000 2.255 156 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 156 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 156 G C -1.888 173.338 174.900 0.543 0.000 1.307 156 G CA -0.841 44.628 45.100 0.614 0.000 1.162 156 G HN 0.488 nan 8.290 nan 0.000 0.494 157 L N 1.015 122.516 121.223 0.463 0.000 2.317 157 L HA 0.925 5.265 4.340 0.000 0.000 0.281 157 L C 0.337 177.285 176.870 0.130 0.000 1.024 157 L CA 0.085 55.102 54.840 0.295 0.000 0.810 157 L CB 1.303 43.515 42.059 0.255 0.000 1.240 157 L HN 1.911 nan 8.230 nan 0.000 0.427 158 A N 5.424 128.148 122.820 -0.161 0.000 2.371 158 A HA 0.815 5.136 4.320 0.000 0.000 0.311 158 A C -1.260 175.781 177.584 -0.905 0.000 1.068 158 A CA -0.414 51.117 52.037 -0.844 0.000 0.744 158 A CB 0.905 19.095 19.000 -1.350 0.000 1.239 158 A HN 0.575 nan 8.150 nan 0.000 0.435 159 I N 2.526 122.554 120.570 -0.904 0.000 2.355 159 I HA 0.427 4.597 4.170 0.000 0.000 0.288 159 I C -1.164 174.488 176.117 -0.775 0.000 0.999 159 I CA 0.009 60.907 61.300 -0.670 0.000 1.163 159 I CB 0.907 38.681 38.000 -0.377 0.000 1.316 159 I HN 0.430 nan 8.210 nan 0.000 0.454 160 F N 6.596 126.319 119.950 -0.379 0.000 2.410 160 F HA 0.497 5.024 4.527 0.000 0.000 0.349 160 F C -0.130 175.437 175.800 -0.389 0.000 1.117 160 F CA -0.962 56.726 58.000 -0.520 0.000 1.104 160 F CB 0.956 39.795 39.000 -0.268 0.000 1.122 160 F HN 0.134 nan 8.300 nan 0.000 0.483 161 L N 3.804 124.822 121.223 -0.341 0.000 2.371 161 L HA 0.301 4.641 4.340 0.000 0.000 0.262 161 L C -0.405 176.531 176.870 0.110 0.000 1.054 161 L CA -0.216 54.536 54.840 -0.145 0.000 0.924 161 L CB 0.269 42.008 42.059 -0.533 0.000 1.295 161 L HN 0.412 nan 8.230 nan 0.000 0.441 162 D N 0.645 121.253 120.400 0.347 0.000 2.274 162 D HA 0.270 4.910 4.640 0.000 0.000 0.239 162 D C 0.970 177.691 176.300 0.702 0.000 1.104 162 D CA -0.102 54.247 54.000 0.581 0.000 0.840 162 D CB 1.602 42.834 40.800 0.719 0.000 1.100 162 D HN 0.513 nan 8.370 nan 0.000 0.477 163 T N 0.769 115.720 114.554 0.661 0.000 3.054 163 T HA 0.126 4.476 4.350 0.000 0.000 0.255 163 T C 0.139 175.123 174.700 0.473 0.000 1.035 163 T CA -0.235 62.218 62.100 0.587 0.000 0.941 163 T CB -0.179 69.041 68.868 0.586 0.000 1.026 163 T HN 0.314 nan 8.240 nan 0.000 0.533 164 Y N 2.854 123.235 120.300 0.134 0.000 2.346 164 Y HA 0.509 5.060 4.550 0.000 0.000 0.332 164 Y C -3.040 172.433 175.900 -0.713 0.000 0.985 164 Y CA -3.187 54.764 58.100 -0.248 0.000 1.112 164 Y CB 2.304 40.695 38.460 -0.115 0.000 1.170 164 Y HN -0.102 nan 8.280 nan 0.000 0.447 165 P HA 0.202 nan 4.420 nan 0.000 0.277 165 P C -0.704 175.847 177.300 -1.249 0.000 1.354 165 P CA 0.271 62.342 63.100 -1.714 0.000 0.891 165 P CB 0.728 31.642 31.700 -1.309 0.000 1.058 166 N N 1.149 119.385 118.700 -0.773 0.000 2.300 166 N HA -0.092 4.648 4.740 0.000 0.000 0.179 166 N C 0.579 175.907 175.510 -0.303 0.000 1.016 166 N CA 0.802 53.591 53.050 -0.436 0.000 0.876 166 N CB -0.196 38.104 38.487 -0.311 0.000 0.979 166 N HN 0.405 nan 8.380 nan 0.000 0.432 167 D N 0.700 120.930 120.400 -0.284 0.000 2.359 167 D HA 0.026 4.666 4.640 0.000 0.000 0.250 167 D C 0.281 176.473 176.300 -0.181 0.000 1.264 167 D CA 0.031 53.928 54.000 -0.171 0.000 0.911 167 D CB 0.614 41.346 40.800 -0.113 0.000 1.056 167 D HN 0.087 nan 8.370 nan 0.000 0.499 168 E N 0.874 120.990 120.200 -0.139 0.000 2.160 168 E HA -0.155 4.195 4.350 0.000 0.000 0.195 168 E C 1.626 178.177 176.600 -0.081 0.000 0.991 168 E CA 1.533 57.863 56.400 -0.116 0.000 0.810 168 E CB -0.002 29.655 29.700 -0.073 0.000 0.742 168 E HN 0.561 nan 8.360 nan 0.000 0.466 169 T N -2.683 111.838 114.554 -0.055 0.000 3.145 169 T HA 0.124 4.474 4.350 0.000 0.000 0.255 169 T C 0.742 175.428 174.700 -0.024 0.000 1.039 169 T CA -0.223 61.860 62.100 -0.028 0.000 0.928 169 T CB 0.128 68.992 68.868 -0.006 0.000 1.029 169 T HN -0.076 nan 8.240 nan 0.000 0.554 170 T N 1.359 115.889 114.554 -0.040 0.000 2.898 170 T HA 0.144 4.494 4.350 0.000 0.000 0.301 170 T C 0.854 175.547 174.700 -0.012 0.000 1.049 170 T CA -0.165 61.918 62.100 -0.028 0.000 1.095 170 T CB 0.774 69.639 68.868 -0.004 0.000 0.976 170 T HN 0.367 nan 8.240 nan 0.000 0.539 171 E N 1.945 122.134 120.200 -0.017 0.000 2.481 171 E HA 0.106 4.456 4.350 0.000 0.000 0.198 171 E C 0.463 177.063 176.600 -0.001 0.000 1.027 171 E CA -0.191 56.206 56.400 -0.004 0.000 0.900 171 E CB 0.482 30.178 29.700 -0.006 0.000 0.993 171 E HN 0.433 nan 8.360 nan 0.000 0.482 172 R N 0.945 121.431 120.500 -0.025 0.000 2.623 172 R HA 0.079 4.419 4.340 0.000 0.000 0.271 172 R C -0.489 175.856 176.300 0.075 0.000 1.043 172 R CA 0.046 56.102 56.100 -0.074 0.000 1.083 172 R CB 0.725 30.832 30.300 -0.322 0.000 0.974 172 R HN -0.142 nan 8.270 nan 0.000 0.436 173 V N 5.428 125.374 119.914 0.053 0.000 2.407 173 V HA 0.288 4.408 4.120 0.000 0.000 0.278 173 V C -0.265 175.888 176.094 0.099 0.000 1.037 173 V CA -0.258 62.117 62.300 0.126 0.000 0.900 173 V CB 0.675 32.549 31.823 0.085 0.000 0.983 173 V HN 0.484 nan 8.190 nan 0.000 0.459 174 F N 4.917 124.907 119.950 0.066 0.000 2.440 174 F HA 0.612 5.139 4.527 0.000 0.000 0.328 174 F C -1.728 174.091 175.800 0.032 0.000 1.070 174 F CA -2.384 55.669 58.000 0.088 0.000 1.011 174 F CB 0.933 39.972 39.000 0.065 0.000 1.226 174 F HN 0.332 nan 8.300 nan 0.000 0.491 175 P HA 0.069 nan 4.420 nan 0.000 0.272 175 P C -1.694 175.609 177.300 0.006 0.000 1.223 175 P CA 0.010 63.163 63.100 0.088 0.000 0.784 175 P CB 0.354 31.774 31.700 -0.467 0.000 0.923 176 Y N 1.336 121.542 120.300 -0.156 0.000 2.361 176 Y HA 0.511 5.061 4.550 0.000 0.000 0.337 176 Y C -0.681 175.223 175.900 0.007 0.000 0.965 176 Y CA -0.748 57.198 58.100 -0.256 0.000 1.091 176 Y CB 1.092 39.102 38.460 -0.749 0.000 1.182 176 Y HN 0.185 nan 8.280 nan 0.000 0.450 177 I N 5.887 126.263 120.570 -0.324 0.000 2.336 177 I HA 0.472 4.642 4.170 0.000 0.000 0.292 177 I C -0.398 175.596 176.117 -0.206 0.000 0.991 177 I CA -0.339 60.868 61.300 -0.153 0.000 1.227 177 I CB 1.266 39.191 38.000 -0.125 0.000 1.366 177 I HN 0.667 nan 8.210 nan 0.000 0.466 178 S N 5.711 121.430 115.700 0.032 0.000 2.627 178 S HA 0.836 5.306 4.470 0.000 0.000 0.283 178 S C -0.707 173.895 174.600 0.003 0.000 1.127 178 S CA -0.760 57.513 58.200 0.122 0.000 0.863 178 S CB 2.075 65.510 63.200 0.392 0.000 1.121 178 S HN 0.444 nan 8.310 nan 0.000 0.479 179 V N -0.658 119.261 119.914 0.009 0.000 2.815 179 V HA 0.870 4.990 4.120 0.000 0.000 0.314 179 V C -0.510 175.597 176.094 0.022 0.000 1.064 179 V CA -0.858 61.392 62.300 -0.083 0.000 0.952 179 V CB 1.396 33.184 31.823 -0.058 0.000 1.020 179 V HN 1.152 nan 8.190 nan 0.000 0.439 180 M N 3.590 123.178 119.600 -0.020 0.000 2.324 180 M HA 0.766 5.246 4.480 0.000 0.000 0.288 180 M C -2.204 174.226 176.300 0.216 0.000 1.097 180 M CA -0.426 54.982 55.300 0.180 0.000 0.928 180 M CB 2.266 35.119 32.600 0.421 0.000 1.648 180 M HN 0.622 nan 8.290 nan 0.000 0.460 181 V N 4.328 124.360 119.914 0.197 0.000 2.487 181 V HA 0.609 4.729 4.120 0.000 0.000 0.298 181 V C -0.798 175.370 176.094 0.124 0.000 1.028 181 V CA -0.689 61.727 62.300 0.193 0.000 0.860 181 V CB 1.850 33.753 31.823 0.134 0.000 0.991 181 V HN 0.860 nan 8.190 nan 0.000 0.427 182 N N 3.251 122.016 118.700 0.108 0.000 2.295 182 N HA 0.335 5.075 4.740 0.000 0.000 0.293 182 N C -0.091 175.370 175.510 -0.082 0.000 1.040 182 N CA -0.547 52.424 53.050 -0.132 0.000 0.840 182 N CB 1.999 40.096 38.487 -0.650 0.000 1.468 182 N HN 0.702 nan 8.380 nan 0.000 0.478 183 N N 2.163 120.791 118.700 -0.121 0.000 2.279 183 N HA 0.227 4.967 4.740 0.000 0.000 0.226 183 N C 0.957 176.253 175.510 -0.358 0.000 1.126 183 N CA 0.331 53.336 53.050 -0.074 0.000 0.846 183 N CB 0.212 38.714 38.487 0.025 0.000 1.050 183 N HN 0.755 nan 8.380 nan 0.000 0.502 184 G N -0.150 108.258 108.800 -0.653 0.000 2.258 184 G HA2 -0.369 3.591 3.960 0.000 0.000 0.233 184 G HA3 -0.369 3.591 3.960 0.000 0.000 0.233 184 G C 1.110 175.819 174.900 -0.319 0.000 1.006 184 G CA 0.517 45.166 45.100 -0.753 0.000 0.620 184 G HN 0.711 nan 8.290 nan 0.000 0.511 185 S N -0.034 115.539 115.700 -0.212 0.000 2.489 185 S HA 0.452 4.922 4.470 0.000 0.000 0.228 185 S C 1.098 175.634 174.600 -0.107 0.000 0.995 185 S CA 0.511 58.641 58.200 -0.116 0.000 0.934 185 S CB 0.037 63.194 63.200 -0.072 0.000 0.771 185 S HN 0.593 nan 8.310 nan 0.000 0.522 186 L N 1.796 122.929 121.223 -0.150 0.000 2.343 186 L HA 0.563 4.903 4.340 0.000 0.000 0.275 186 L C 0.178 176.999 176.870 -0.082 0.000 1.056 186 L CA -0.571 54.211 54.840 -0.096 0.000 0.804 186 L CB 1.649 43.660 42.059 -0.080 0.000 1.203 186 L HN 0.141 nan 8.230 nan 0.000 0.440 187 S N 1.499 117.207 115.700 0.012 0.000 2.454 187 S HA 0.324 4.794 4.470 0.000 0.000 0.306 187 S C -0.835 173.873 174.600 0.179 0.000 1.100 187 S CA -0.547 57.704 58.200 0.085 0.000 1.087 187 S CB 0.654 63.892 63.200 0.063 0.000 1.019 187 S HN 0.381 nan 8.310 nan 0.000 0.480 188 Y N 4.286 124.689 120.300 0.172 0.000 2.537 188 Y HA 0.226 4.777 4.550 0.000 0.000 0.339 188 Y C 0.252 176.226 175.900 0.124 0.000 1.066 188 Y CA -0.111 58.108 58.100 0.199 0.000 1.357 188 Y CB 0.381 39.012 38.460 0.284 0.000 1.175 188 Y HN 0.635 nan 8.280 nan 0.000 0.525 189 D N 5.001 125.158 120.400 -0.405 0.000 2.422 189 D HA 0.021 4.661 4.640 0.000 0.000 0.227 189 D C 0.901 176.840 176.300 -0.602 0.000 1.190 189 D CA 0.152 53.957 54.000 -0.325 0.000 0.905 189 D CB 0.107 40.828 40.800 -0.133 0.000 1.034 189 D HN 0.894 nan 8.370 nan 0.000 0.507 190 H N 2.202 120.977 119.070 -0.491 0.000 2.352 190 H HA -0.173 4.383 4.556 0.000 0.000 0.299 190 H C 1.929 177.139 175.328 -0.197 0.000 1.097 190 H CA 2.488 58.338 56.048 -0.330 0.000 1.311 190 H CB 0.340 30.070 29.762 -0.054 0.000 1.377 190 H HN 0.358 nan 8.280 nan 0.000 0.504 191 S N -0.660 114.976 115.700 -0.107 0.000 2.469 191 S HA -0.087 4.383 4.470 0.000 0.000 0.238 191 S C 1.431 175.941 174.600 -0.151 0.000 0.998 191 S CA 0.979 59.116 58.200 -0.104 0.000 0.957 191 S CB -0.002 63.189 63.200 -0.016 0.000 0.764 191 S HN 0.315 nan 8.310 nan 0.000 0.514 192 K N 0.891 121.185 120.400 -0.177 0.000 2.478 192 K HA 0.171 4.491 4.320 0.000 0.000 0.205 192 K C -0.464 176.029 176.600 -0.179 0.000 1.033 192 K CA 0.209 56.417 56.287 -0.132 0.000 1.091 192 K CB 0.100 32.590 32.500 -0.017 0.000 0.844 192 K HN 0.324 nan 8.250 nan 0.000 0.507 193 D N 0.748 121.005 120.400 -0.239 0.000 2.837 193 D HA -0.176 4.464 4.640 0.000 0.000 0.230 193 D C 0.703 176.955 176.300 -0.080 0.000 1.152 193 D CA 1.261 55.205 54.000 -0.092 0.000 0.736 193 D CB -1.497 39.378 40.800 0.125 0.000 1.084 193 D HN 0.506 nan 8.370 nan 0.000 0.429 194 G N 0.480 109.060 108.800 -0.366 0.000 2.258 194 G HA2 -0.459 3.501 3.960 0.000 0.000 0.274 194 G HA3 -0.459 3.501 3.960 0.000 0.000 0.274 194 G C 1.069 175.941 174.900 -0.046 0.000 1.021 194 G CA 1.298 46.267 45.100 -0.219 0.000 0.798 194 G HN 0.539 nan 8.290 nan 0.000 0.507 195 R N -0.649 119.724 120.500 -0.213 0.000 2.103 195 R HA -0.104 4.236 4.340 0.000 0.000 0.242 195 R C 1.960 177.948 176.300 -0.521 0.000 1.142 195 R CA 2.579 58.398 56.100 -0.469 0.000 0.960 195 R CB -0.531 29.301 30.300 -0.780 0.000 0.858 195 R HN 0.681 nan 8.270 nan 0.000 0.439 196 W N -0.815 120.491 121.300 0.010 0.000 3.290 196 W HA 0.172 4.832 4.660 0.000 0.000 0.287 196 W C 1.270 177.810 176.519 0.036 0.000 1.288 196 W CA 0.673 58.026 57.345 0.014 0.000 1.725 196 W CB 0.369 29.823 29.460 -0.010 0.000 1.103 196 W HN 0.205 nan 8.180 nan 0.000 0.670 197 T N -3.075 111.600 114.554 0.202 0.000 2.975 197 T HA 0.055 4.405 4.350 0.000 0.000 0.257 197 T C 0.583 175.408 174.700 0.208 0.000 1.003 197 T CA -0.359 61.861 62.100 0.201 0.000 0.932 197 T CB -0.231 68.776 68.868 0.233 0.000 1.087 197 T HN 0.177 nan 8.240 nan 0.000 0.512 198 E N 1.392 121.705 120.200 0.189 0.000 2.390 198 E HA 0.330 4.680 4.350 0.000 0.000 0.261 198 E C 0.324 177.004 176.600 0.133 0.000 1.076 198 E CA -0.625 55.893 56.400 0.198 0.000 0.905 198 E CB 1.015 30.834 29.700 0.198 0.000 0.984 198 E HN 0.253 nan 8.360 nan 0.000 0.427 199 L N 1.005 122.304 121.223 0.127 0.000 2.286 199 L HA 0.359 4.699 4.340 0.000 0.000 0.203 199 L C 0.825 177.748 176.870 0.090 0.000 1.068 199 L CA 0.675 55.575 54.840 0.100 0.000 0.811 199 L CB 0.069 42.183 42.059 0.092 0.000 0.989 199 L HN 0.742 nan 8.230 nan 0.000 0.467 200 A N -1.004 121.872 122.820 0.093 0.000 2.601 200 A HA 0.754 5.074 4.320 0.000 0.000 0.291 200 A C -0.849 176.791 177.584 0.092 0.000 1.075 200 A CA 0.117 52.203 52.037 0.082 0.000 0.671 200 A CB 1.150 20.179 19.000 0.049 0.000 1.277 200 A HN 0.103 nan 8.150 nan 0.000 0.417 201 G N -1.617 107.223 108.800 0.068 0.000 2.550 201 G HA2 0.744 4.704 3.960 0.000 0.000 0.293 201 G HA3 0.744 4.704 3.960 0.000 0.000 0.293 201 G C -0.747 173.969 174.900 -0.307 0.000 1.402 201 G CA 0.264 45.303 45.100 -0.103 0.000 0.784 201 G HN 2.555 nan 8.290 nan 0.000 0.482 202 c N -1.616 116.504 118.600 -0.801 0.000 3.239 202 c HA 0.861 5.431 4.570 0.000 0.000 0.317 202 c C 0.198 173.805 174.090 -0.804 0.000 1.310 202 c CA -0.587 55.402 56.329 -0.567 0.000 1.371 202 c CB 1.051 43.419 42.510 -0.237 0.000 1.714 202 c HN 0.957 nan 8.230 nan 0.000 0.473 203 T N 2.259 116.620 114.554 -0.321 0.000 2.907 203 T HA 0.622 4.972 4.350 0.000 0.000 0.298 203 T C 0.171 174.821 174.700 -0.084 0.000 1.017 203 T CA 0.572 62.587 62.100 -0.142 0.000 1.118 203 T CB 0.944 69.820 68.868 0.013 0.000 0.948 203 T HN 1.646 nan 8.240 nan 0.000 0.531 204 A N 2.161 124.964 122.820 -0.029 0.000 2.488 204 A HA 0.523 4.843 4.320 0.000 0.000 0.295 204 A C -0.985 176.600 177.584 0.001 0.000 1.045 204 A CA -0.803 51.278 52.037 0.074 0.000 0.703 204 A CB 1.374 20.514 19.000 0.234 0.000 1.271 204 A HN 0.668 nan 8.150 nan 0.000 0.400 205 D N 2.386 122.807 120.400 0.034 0.000 2.524 205 D HA 0.400 5.040 4.640 0.000 0.000 0.222 205 D C 0.267 176.590 176.300 0.038 0.000 1.142 205 D CA -0.318 53.658 54.000 -0.039 0.000 0.973 205 D CB -0.408 40.397 40.800 0.008 0.000 1.025 205 D HN 0.415 nan 8.370 nan 0.000 0.519 206 F N 0.117 120.134 119.950 0.112 0.000 2.706 206 F HA 0.446 4.973 4.527 0.000 0.000 0.308 206 F C 0.698 176.539 175.800 0.069 0.000 1.095 206 F CA -0.880 57.197 58.000 0.128 0.000 1.244 206 F CB 0.089 39.289 39.000 0.333 0.000 1.063 206 F HN -0.189 nan 8.300 nan 0.000 0.582 207 R N 1.996 122.486 120.500 -0.015 0.000 2.441 207 R HA 0.146 4.486 4.340 0.000 0.000 0.284 207 R C -0.042 176.233 176.300 -0.042 0.000 1.070 207 R CA -0.339 55.766 56.100 0.008 0.000 1.047 207 R CB 0.200 30.387 30.300 -0.187 0.000 1.016 207 R HN 0.172 nan 8.270 nan 0.000 0.477 208 N N 1.786 120.469 118.700 -0.028 0.000 2.727 208 N HA -0.177 4.563 4.740 0.000 0.000 0.249 208 N C -1.006 174.430 175.510 -0.124 0.000 1.048 208 N CA 1.032 54.043 53.050 -0.065 0.000 0.714 208 N CB -0.525 37.919 38.487 -0.072 0.000 0.959 208 N HN 0.406 nan 8.380 nan 0.000 0.544 209 R N 0.386 120.774 120.500 -0.186 0.000 2.457 209 R HA 0.201 4.541 4.340 0.000 0.000 0.284 209 R C 0.826 176.865 176.300 -0.435 0.000 1.024 209 R CA -0.530 55.358 56.100 -0.353 0.000 1.025 209 R CB 0.543 30.567 30.300 -0.460 0.000 1.063 209 R HN 0.023 nan 8.270 nan 0.000 0.493 210 D N 1.687 121.802 120.400 -0.474 0.000 2.371 210 D HA -0.020 4.620 4.640 0.000 0.000 0.234 210 D C 0.365 176.555 176.300 -0.184 0.000 1.049 210 D CA 0.950 54.798 54.000 -0.252 0.000 0.907 210 D CB 0.166 40.917 40.800 -0.081 0.000 0.891 210 D HN 0.525 nan 8.370 nan 0.000 0.531 211 H N -2.379 116.639 119.070 -0.086 0.000 2.948 211 H HA 0.249 4.805 4.556 0.000 0.000 0.315 211 H C -0.928 174.311 175.328 -0.148 0.000 1.360 211 H CA -0.882 55.112 56.048 -0.091 0.000 1.125 211 H CB 0.472 30.193 29.762 -0.068 0.000 1.844 211 H HN -0.319 nan 8.280 nan 0.000 0.529 212 D N 2.082 122.485 120.400 0.005 0.000 2.443 212 D HA 0.172 4.812 4.640 0.000 0.000 0.239 212 D C 0.343 176.403 176.300 -0.400 0.000 1.136 212 D CA 0.658 54.482 54.000 -0.293 0.000 0.879 212 D CB 1.057 41.545 40.800 -0.520 0.000 1.195 212 D HN 0.579 nan 8.370 nan 0.000 0.443 213 T N -0.696 113.426 114.554 -0.721 0.000 2.824 213 T HA 0.700 5.050 4.350 0.000 0.000 0.282 213 T C -0.504 173.612 174.700 -0.972 0.000 0.993 213 T CA -0.835 60.862 62.100 -0.670 0.000 0.967 213 T CB 0.563 69.015 68.868 -0.693 0.000 0.960 213 T HN 0.136 nan 8.240 nan 0.000 0.441 214 F N 1.276 121.133 119.950 -0.156 0.000 2.603 214 F HA 0.804 5.331 4.527 0.000 0.000 0.317 214 F C -0.461 175.629 175.800 0.484 0.000 1.066 214 F CA -1.441 56.644 58.000 0.142 0.000 0.941 214 F CB 2.116 41.151 39.000 0.059 0.000 1.291 214 F HN 0.678 nan 8.300 nan 0.000 0.472 215 L N 1.391 123.072 121.223 0.763 0.000 2.409 215 L HA 0.972 5.312 4.340 0.000 0.000 0.262 215 L C -1.575 175.433 176.870 0.231 0.000 0.992 215 L CA -0.561 54.572 54.840 0.489 0.000 0.817 215 L CB 1.975 44.169 42.059 0.226 0.000 1.350 215 L HN 0.792 nan 8.230 nan 0.000 0.411 216 A N 3.848 126.553 122.820 -0.191 0.000 2.371 216 A HA 0.808 5.128 4.320 0.000 0.000 0.311 216 A C -1.552 175.899 177.584 -0.223 0.000 1.068 216 A CA -0.520 51.245 52.037 -0.453 0.000 0.744 216 A CB 1.965 20.125 19.000 -1.401 0.000 1.239 216 A HN 0.466 nan 8.150 nan 0.000 0.435 217 V N 2.536 122.438 119.914 -0.020 0.000 2.443 217 V HA 0.546 4.666 4.120 0.000 0.000 0.293 217 V C 0.084 176.239 176.094 0.101 0.000 1.021 217 V CA -0.557 61.780 62.300 0.061 0.000 0.848 217 V CB 1.402 33.353 31.823 0.213 0.000 0.998 217 V HN 0.945 nan 8.190 nan 0.000 0.424 218 R N 3.530 123.993 120.500 -0.062 0.000 2.514 218 R HA 0.597 4.937 4.340 0.000 0.000 0.301 218 R C -2.038 174.091 176.300 -0.284 0.000 0.962 218 R CA -0.614 55.395 56.100 -0.151 0.000 0.882 218 R CB 1.612 31.823 30.300 -0.149 0.000 1.143 218 R HN 0.684 nan 8.270 nan 0.000 0.452 219 Y N 2.239 122.065 120.300 -0.790 0.000 2.331 219 Y HA 0.423 4.973 4.550 0.000 0.000 0.326 219 Y C -1.562 173.959 175.900 -0.633 0.000 1.020 219 Y CA -0.336 57.263 58.100 -0.834 0.000 1.136 219 Y CB 1.947 39.624 38.460 -1.304 0.000 1.157 219 Y HN 0.601 nan 8.280 nan 0.000 0.444 220 S N 5.859 121.055 115.700 -0.840 0.000 2.563 220 S HA 0.465 4.935 4.470 0.000 0.000 0.279 220 S C -0.935 173.381 174.600 -0.473 0.000 1.155 220 S CA -0.762 57.079 58.200 -0.599 0.000 0.928 220 S CB 0.784 63.782 63.200 -0.336 0.000 1.107 220 S HN 0.835 nan 8.310 nan 0.000 0.462 221 R N 2.684 123.000 120.500 -0.306 0.000 3.405 221 R HA -0.226 4.114 4.340 0.000 0.000 0.258 221 R C 1.134 177.341 176.300 -0.154 0.000 1.030 221 R CA 0.987 57.011 56.100 -0.127 0.000 0.691 221 R CB -2.113 28.109 30.300 -0.130 0.000 1.093 221 R HN 1.706 nan 8.270 nan 0.000 0.448 222 G N -0.169 108.476 108.800 -0.258 0.000 2.179 222 G HA2 -0.403 3.557 3.960 0.000 0.000 0.260 222 G HA3 -0.403 3.557 3.960 0.000 0.000 0.260 222 G C 0.145 175.041 174.900 -0.006 0.000 0.977 222 G CA 0.507 45.575 45.100 -0.053 0.000 0.641 222 G HN 0.491 nan 8.290 nan 0.000 0.533 223 R N 0.019 120.443 120.500 -0.127 0.000 2.229 223 R HA 0.616 4.956 4.340 0.000 0.000 0.328 223 R C -0.718 175.582 176.300 0.000 0.000 1.009 223 R CA -0.786 55.281 56.100 -0.055 0.000 0.864 223 R CB 0.471 30.713 30.300 -0.097 0.000 1.085 223 R HN 0.245 nan 8.270 nan 0.000 0.453 224 L N 4.150 125.422 121.223 0.083 0.000 2.298 224 L HA 0.434 4.774 4.340 0.000 0.000 0.284 224 L C -1.207 175.663 176.870 -0.001 0.000 1.013 224 L CA 0.183 55.074 54.840 0.083 0.000 0.824 224 L CB 2.030 44.151 42.059 0.104 0.000 1.221 224 L HN 0.579 nan 8.230 nan 0.000 0.418 225 T N 4.442 118.968 114.554 -0.046 0.000 2.824 225 T HA 0.638 4.988 4.350 0.000 0.000 0.282 225 T C -0.790 173.855 174.700 -0.091 0.000 0.993 225 T CA -0.463 61.594 62.100 -0.072 0.000 0.967 225 T CB 1.636 70.443 68.868 -0.102 0.000 0.960 225 T HN 0.289 nan 8.240 nan 0.000 0.441 226 V N 4.948 124.812 119.914 -0.084 0.000 2.448 226 V HA 0.580 4.700 4.120 0.000 0.000 0.295 226 V C -0.206 175.832 176.094 -0.093 0.000 1.025 226 V CA -0.705 61.537 62.300 -0.098 0.000 0.859 226 V CB 1.425 33.200 31.823 -0.080 0.000 0.988 226 V HN 0.836 nan 8.190 nan 0.000 0.431 227 M N 3.622 123.140 119.600 -0.137 0.000 2.644 227 M HA 0.643 5.123 4.480 0.000 0.000 0.304 227 M C -0.205 176.206 176.300 0.187 0.000 1.215 227 M CA -0.489 54.799 55.300 -0.020 0.000 0.871 227 M CB 2.731 35.266 32.600 -0.108 0.000 1.740 227 M HN 0.729 nan 8.290 nan 0.000 0.464 228 T N -2.555 112.218 114.554 0.366 0.000 2.932 228 T HA 0.588 4.938 4.350 0.000 0.000 0.289 228 T C -1.213 173.758 174.700 0.451 0.000 1.039 228 T CA -0.690 61.682 62.100 0.454 0.000 1.024 228 T CB 2.244 71.288 68.868 0.293 0.000 1.090 228 T HN 0.633 nan 8.240 nan 0.000 0.496 229 D N 1.475 122.050 120.400 0.292 0.000 2.358 229 D HA 0.348 4.988 4.640 0.000 0.000 0.253 229 D C 0.066 176.433 176.300 0.112 0.000 1.288 229 D CA -0.592 53.405 54.000 -0.006 0.000 0.950 229 D CB 0.440 40.925 40.800 -0.525 0.000 1.197 229 D HN 0.588 nan 8.370 nan 0.000 0.550 230 L N 1.701 122.989 121.223 0.109 0.000 3.039 230 L HA 0.293 4.633 4.340 0.000 0.000 0.269 230 L C 1.119 178.120 176.870 0.219 0.000 1.169 230 L CA -0.102 54.834 54.840 0.161 0.000 0.986 230 L CB 0.810 42.988 42.059 0.198 0.000 1.377 230 L HN 0.100 nan 8.230 nan 0.000 0.575 231 E N -0.020 120.215 120.200 0.058 0.000 2.538 231 E HA 0.030 4.380 4.350 0.000 0.000 0.207 231 E C -0.312 176.069 176.600 -0.364 0.000 1.002 231 E CA 0.094 56.471 56.400 -0.038 0.000 0.952 231 E CB 0.411 30.098 29.700 -0.022 0.000 1.031 231 E HN 0.158 nan 8.360 nan 0.000 0.476 232 D N 1.142 121.238 120.400 -0.506 0.000 2.870 232 D HA -0.178 4.462 4.640 0.000 0.000 0.228 232 D C 0.145 176.273 176.300 -0.287 0.000 1.147 232 D CA 0.840 54.519 54.000 -0.535 0.000 0.757 232 D CB -0.995 39.256 40.800 -0.914 0.000 1.091 232 D HN 0.131 nan 8.370 nan 0.000 0.429 233 K N 0.110 120.377 120.400 -0.220 0.000 2.399 233 K HA 0.177 4.497 4.320 0.000 0.000 0.204 233 K C 0.373 176.859 176.600 -0.190 0.000 1.023 233 K CA -0.188 55.996 56.287 -0.172 0.000 1.127 233 K CB 0.270 32.692 32.500 -0.131 0.000 0.856 233 K HN 0.154 nan 8.250 nan 0.000 0.514 234 N N 3.030 121.586 118.700 -0.239 0.000 2.707 234 N HA -0.220 4.520 4.740 0.000 0.000 0.253 234 N C -0.941 174.360 175.510 -0.349 0.000 0.998 234 N CA 1.588 54.453 53.050 -0.309 0.000 0.751 234 N CB -1.186 37.164 38.487 -0.228 0.000 0.920 234 N HN 0.648 nan 8.380 nan 0.000 0.539 235 E N -1.682 118.278 120.200 -0.400 0.000 2.412 235 E HA 0.476 4.826 4.350 0.000 0.000 0.279 235 E C -1.269 175.099 176.600 -0.386 0.000 0.984 235 E CA -0.994 55.196 56.400 -0.351 0.000 0.788 235 E CB 0.868 30.477 29.700 -0.151 0.000 1.277 235 E HN 0.129 nan 8.360 nan 0.000 0.455 236 W N 1.592 122.858 121.300 -0.057 0.000 2.365 236 W HA 0.422 5.082 4.660 0.000 0.000 0.316 236 W C 0.247 176.751 176.519 -0.025 0.000 1.164 236 W CA -0.664 56.654 57.345 -0.046 0.000 1.204 236 W CB 1.508 30.929 29.460 -0.066 0.000 1.213 236 W HN 0.348 nan 8.180 nan 0.000 0.539 237 K N 2.925 123.486 120.400 0.267 0.000 2.206 237 K HA 0.242 4.563 4.320 0.000 0.000 0.264 237 K C 0.107 176.785 176.600 0.131 0.000 0.967 237 K CA -0.586 55.792 56.287 0.151 0.000 0.844 237 K CB 0.619 33.186 32.500 0.112 0.000 1.099 237 K HN 0.517 nan 8.250 nan 0.000 0.441 238 N N 2.391 121.137 118.700 0.076 0.000 2.294 238 N HA -0.148 4.592 4.740 0.000 0.000 0.248 238 N C 0.073 175.598 175.510 0.025 0.000 1.242 238 N CA -0.055 53.018 53.050 0.038 0.000 0.848 238 N CB 0.548 39.048 38.487 0.022 0.000 1.084 238 N HN 0.600 nan 8.380 nan 0.000 0.457 239 c N 2.702 121.301 118.600 -0.002 0.000 3.108 239 c HA 0.407 4.977 4.570 0.000 0.000 0.459 239 c C -0.573 173.489 174.090 -0.047 0.000 1.439 239 c CA -0.047 56.264 56.329 -0.031 0.000 2.376 239 c CB -0.074 42.416 42.510 -0.033 0.000 2.844 239 c HN 0.676 nan 8.230 nan 0.000 0.516 240 I N 2.006 122.550 120.570 -0.043 0.000 2.582 240 I HA 0.500 4.670 4.170 0.000 0.000 0.292 240 I C -1.871 174.229 176.117 -0.028 0.000 1.066 240 I CA 0.040 61.319 61.300 -0.035 0.000 1.053 240 I CB 1.924 39.898 38.000 -0.043 0.000 1.241 240 I HN 0.275 nan 8.210 nan 0.000 0.421 241 D N 7.006 127.398 120.400 -0.013 0.000 2.354 241 D HA 0.452 5.092 4.640 0.000 0.000 0.230 241 D C -1.376 174.926 176.300 0.004 0.000 1.361 241 D CA -0.194 53.798 54.000 -0.013 0.000 0.992 241 D CB 1.099 41.888 40.800 -0.020 0.000 1.409 241 D HN 0.455 nan 8.370 nan 0.000 0.573 242 I N 0.189 120.768 120.570 0.015 0.000 2.647 242 I HA 0.768 4.938 4.170 0.000 0.000 0.295 242 I C -0.078 176.063 176.117 0.039 0.000 1.078 242 I CA -0.765 60.555 61.300 0.034 0.000 1.048 242 I CB 2.226 40.256 38.000 0.051 0.000 1.239 242 I HN 0.210 nan 8.210 nan 0.000 0.421 243 T N 0.094 114.672 114.554 0.040 0.000 2.923 243 T HA 0.672 5.022 4.350 0.000 0.000 0.281 243 T C 0.881 175.619 174.700 0.063 0.000 0.995 243 T CA -0.159 61.963 62.100 0.037 0.000 0.985 243 T CB 1.221 70.098 68.868 0.015 0.000 1.114 243 T HN 1.819 nan 8.240 nan 0.000 0.548 244 G N -0.264 108.572 108.800 0.060 0.000 2.176 244 G HA2 -0.168 3.792 3.960 0.000 0.000 0.252 244 G HA3 -0.168 3.792 3.960 0.000 0.000 0.252 244 G C -0.078 174.892 174.900 0.117 0.000 1.024 244 G CA -0.021 45.124 45.100 0.075 0.000 0.755 244 G HN 1.062 nan 8.290 nan 0.000 0.507 245 V N 0.968 120.977 119.914 0.157 0.000 2.406 245 V HA 0.456 4.576 4.120 0.000 0.000 0.272 245 V C 0.881 177.137 176.094 0.270 0.000 1.043 245 V CA -0.412 62.013 62.300 0.207 0.000 0.915 245 V CB 1.204 33.166 31.823 0.233 0.000 0.988 245 V HN 0.380 nan 8.190 nan 0.000 0.466 246 R N 4.941 125.553 120.500 0.188 0.000 2.295 246 R HA 0.639 4.979 4.340 0.000 0.000 0.324 246 R C -1.505 174.886 176.300 0.151 0.000 0.968 246 R CA -0.805 55.401 56.100 0.178 0.000 0.837 246 R CB 1.433 31.783 30.300 0.083 0.000 1.133 246 R HN 0.362 nan 8.270 nan 0.000 0.450 247 L N 5.142 126.494 121.223 0.215 0.000 2.410 247 L HA 0.509 4.849 4.340 0.000 0.000 0.270 247 L C -2.208 174.746 176.870 0.141 0.000 0.983 247 L CA -2.581 52.323 54.840 0.108 0.000 0.822 247 L CB 1.862 43.899 42.059 -0.037 0.000 1.285 247 L HN 0.452 nan 8.230 nan 0.000 0.409 248 P HA 0.268 nan 4.420 nan 0.000 0.274 248 P C -0.454 176.843 177.300 -0.004 0.000 1.246 248 P CA -0.313 62.723 63.100 -0.106 0.000 0.795 248 P CB 0.396 31.872 31.700 -0.374 0.000 1.006 249 T N -3.968 110.669 114.554 0.140 0.000 2.788 249 T HA 0.456 4.806 4.350 0.000 0.000 0.287 249 T C 1.139 175.702 174.700 -0.229 0.000 1.007 249 T CA 0.243 62.393 62.100 0.083 0.000 1.005 249 T CB -0.071 68.951 68.868 0.257 0.000 1.012 249 T HN 0.819 nan 8.240 nan 0.000 0.530 250 G N -0.459 107.893 108.800 -0.746 0.000 2.143 250 G HA2 -0.195 3.765 3.960 0.000 0.000 0.249 250 G HA3 -0.195 3.765 3.960 0.000 0.000 0.249 250 G C -0.150 174.367 174.900 -0.638 0.000 0.981 250 G CA 0.033 44.451 45.100 -1.137 0.000 0.665 250 G HN 0.716 nan 8.290 nan 0.000 0.528 251 Y N -0.553 119.239 120.300 -0.847 0.000 2.408 251 Y HA 0.693 5.243 4.550 0.000 0.000 0.324 251 Y C 0.680 175.977 175.900 -1.005 0.000 1.302 251 Y CA -2.000 55.488 58.100 -1.019 0.000 1.384 251 Y CB 0.528 38.067 38.460 -1.535 0.000 1.367 251 Y HN 0.138 nan 8.280 nan 0.000 0.525 252 Y N 0.143 120.180 120.300 -0.439 0.000 2.360 252 Y HA 0.369 4.919 4.550 0.000 0.000 0.337 252 Y C -0.720 175.166 175.900 -0.023 0.000 1.039 252 Y CA -0.887 57.110 58.100 -0.172 0.000 1.109 252 Y CB 0.707 39.145 38.460 -0.036 0.000 1.201 252 Y HN 0.237 nan 8.280 nan 0.000 0.458 253 F N 1.581 121.721 119.950 0.317 0.000 2.412 253 F HA 0.582 5.109 4.527 0.000 0.000 0.348 253 F C 0.855 176.820 175.800 0.276 0.000 1.102 253 F CA -0.083 58.086 58.000 0.282 0.000 1.196 253 F CB 0.914 40.008 39.000 0.155 0.000 1.144 253 F HN 0.555 nan 8.300 nan 0.000 0.541 254 G N 0.325 109.247 108.800 0.202 0.000 2.682 254 G HA2 0.770 4.730 3.960 0.000 0.000 0.290 254 G HA3 0.770 4.730 3.960 0.000 0.000 0.290 254 G C -2.215 172.560 174.900 -0.208 0.000 1.425 254 G CA -0.670 44.154 45.100 -0.459 0.000 0.807 254 G HN 0.848 nan 8.290 nan 0.000 0.482 255 A N -0.354 122.293 122.820 -0.289 0.000 2.486 255 A HA 0.956 5.276 4.320 0.000 0.000 0.300 255 A C -0.208 177.330 177.584 -0.075 0.000 1.048 255 A CA 0.124 52.091 52.037 -0.117 0.000 0.696 255 A CB 1.736 20.663 19.000 -0.122 0.000 1.278 255 A HN 2.206 nan 8.150 nan 0.000 0.405 256 S N -0.049 115.689 115.700 0.063 0.000 2.607 256 S HA 0.960 5.430 4.470 0.000 0.000 0.273 256 S C -0.564 174.085 174.600 0.081 0.000 1.148 256 S CA -0.121 58.161 58.200 0.138 0.000 0.833 256 S CB 1.615 65.021 63.200 0.343 0.000 1.130 256 S HN 2.485 nan 8.310 nan 0.000 0.470 257 A N 0.031 122.889 122.820 0.063 0.000 2.587 257 A HA 1.001 5.322 4.320 0.000 0.000 0.293 257 A C -0.211 177.370 177.584 -0.006 0.000 1.087 257 A CA -0.460 51.539 52.037 -0.063 0.000 0.692 257 A CB 1.288 20.122 19.000 -0.276 0.000 1.291 257 A HN 1.926 nan 8.150 nan 0.000 0.407 258 G N -0.359 108.413 108.800 -0.046 0.000 2.659 258 G HA2 0.756 4.716 3.960 0.000 0.000 0.296 258 G HA3 0.756 4.716 3.960 0.000 0.000 0.296 258 G C -0.660 174.269 174.900 0.047 0.000 1.369 258 G CA 0.152 45.264 45.100 0.019 0.000 0.937 258 G HN 1.536 nan 8.290 nan 0.000 0.485 259 T N -1.540 113.056 114.554 0.070 0.000 2.906 259 T HA 0.838 5.188 4.350 0.000 0.000 0.295 259 T C 0.511 175.224 174.700 0.021 0.000 1.061 259 T CA 0.144 62.300 62.100 0.093 0.000 1.000 259 T CB 2.131 71.070 68.868 0.118 0.000 1.103 259 T HN 1.189 nan 8.240 nan 0.000 0.486 260 G N 0.474 109.271 108.800 -0.004 0.000 3.244 260 G HA2 0.361 4.321 3.960 0.000 0.000 0.197 260 G HA3 0.361 4.321 3.960 0.000 0.000 0.197 260 G C 0.082 174.954 174.900 -0.046 0.000 1.531 260 G CA -0.269 44.810 45.100 -0.036 0.000 0.747 260 G HN 0.617 nan 8.290 nan 0.000 0.763 261 D N 0.305 120.658 120.400 -0.077 0.000 2.269 261 D HA 0.109 4.749 4.640 0.000 0.000 0.208 261 D C 0.858 177.095 176.300 -0.105 0.000 0.963 261 D CA 0.566 54.516 54.000 -0.083 0.000 0.864 261 D CB 0.244 40.991 40.800 -0.088 0.000 0.936 261 D HN 0.055 nan 8.370 nan 0.000 0.505 262 L N -0.232 120.901 121.223 -0.151 0.000 2.333 262 L HA 0.448 4.788 4.340 0.000 0.000 0.269 262 L C 0.378 177.227 176.870 -0.034 0.000 1.010 262 L CA -0.616 54.142 54.840 -0.136 0.000 0.818 262 L CB 2.057 43.937 42.059 -0.298 0.000 1.306 262 L HN -0.166 nan 8.230 nan 0.000 0.430 263 S N -0.801 114.910 115.700 0.018 0.000 2.720 263 S HA 0.815 5.285 4.470 0.000 0.000 0.287 263 S C -1.653 172.972 174.600 0.043 0.000 1.168 263 S CA -0.803 57.435 58.200 0.063 0.000 0.832 263 S CB 2.910 66.125 63.200 0.026 0.000 1.166 263 S HN 0.607 nan 8.310 nan 0.000 0.493 264 D N -0.171 120.196 120.400 -0.054 0.000 2.720 264 D HA 0.331 4.971 4.640 0.000 0.000 0.239 264 D C -1.713 174.323 176.300 -0.440 0.000 1.218 264 D CA -0.501 53.326 54.000 -0.288 0.000 0.748 264 D CB 1.430 41.977 40.800 -0.421 0.000 1.387 264 D HN 0.542 nan 8.370 nan 0.000 0.438 265 N N 0.780 119.159 118.700 -0.534 0.000 2.475 265 N HA 0.121 4.861 4.740 0.000 0.000 0.267 265 N C -0.682 174.492 175.510 -0.559 0.000 1.169 265 N CA 0.447 53.171 53.050 -0.544 0.000 0.947 265 N CB 0.265 38.201 38.487 -0.918 0.000 1.061 265 N HN 0.253 nan 8.380 nan 0.000 0.466 266 H N 0.551 119.561 119.070 -0.100 0.000 2.718 266 H HA 0.313 4.869 4.556 0.000 0.000 0.295 266 H C -0.889 174.420 175.328 -0.032 0.000 1.051 266 H CA -0.648 55.390 56.048 -0.018 0.000 1.260 266 H CB 0.815 30.589 29.762 0.020 0.000 1.403 266 H HN 0.308 nan 8.280 nan 0.000 0.488 267 D N 2.910 123.347 120.400 0.062 0.000 2.248 267 D HA 0.281 4.921 4.640 0.000 0.000 0.246 267 D C 0.003 176.315 176.300 0.019 0.000 1.027 267 D CA -0.520 53.478 54.000 -0.002 0.000 0.853 267 D CB 2.036 42.770 40.800 -0.110 0.000 1.243 267 D HN 0.339 nan 8.370 nan 0.000 0.462 268 I N 3.049 123.596 120.570 -0.037 0.000 2.354 268 I HA 0.174 4.344 4.170 0.000 0.000 0.286 268 I C 1.094 177.145 176.117 -0.109 0.000 1.007 268 I CA -0.431 60.828 61.300 -0.068 0.000 1.167 268 I CB 1.380 39.297 38.000 -0.139 0.000 1.320 268 I HN 0.287 nan 8.210 nan 0.000 0.458 269 I N 3.973 124.466 120.570 -0.128 0.000 2.400 269 I HA -0.074 4.096 4.170 0.000 0.000 0.248 269 I C 0.988 177.150 176.117 0.075 0.000 1.109 269 I CA 1.022 62.255 61.300 -0.112 0.000 1.425 269 I CB -0.013 37.622 38.000 -0.610 0.000 1.094 269 I HN 0.734 nan 8.210 nan 0.000 0.425 270 S N -0.589 115.152 115.700 0.069 0.000 2.552 270 S HA 0.705 5.175 4.470 0.000 0.000 0.272 270 S C -0.883 173.783 174.600 0.110 0.000 1.150 270 S CA -0.927 57.353 58.200 0.133 0.000 0.849 270 S CB 1.486 64.814 63.200 0.214 0.000 1.113 270 S HN -0.009 nan 8.310 nan 0.000 0.458 271 M N 1.765 121.382 119.600 0.028 0.000 2.142 271 M HA 0.484 4.964 4.480 0.000 0.000 0.299 271 M C -1.221 175.106 176.300 0.044 0.000 0.960 271 M CA -0.351 54.971 55.300 0.037 0.000 0.920 271 M CB 2.344 34.899 32.600 -0.074 0.000 1.541 271 M HN 0.625 nan 8.290 nan 0.000 0.429 272 K N 3.354 123.793 120.400 0.065 0.000 2.450 272 K HA 0.550 4.870 4.320 0.000 0.000 0.257 272 K C -1.499 174.925 176.600 -0.294 0.000 0.953 272 K CA -0.655 55.553 56.287 -0.131 0.000 0.844 272 K CB 2.288 34.733 32.500 -0.093 0.000 1.103 272 K HN 0.518 nan 8.250 nan 0.000 0.429 273 L N 5.218 126.210 121.223 -0.385 0.000 2.282 273 L HA 0.511 4.851 4.340 0.000 0.000 0.288 273 L C -1.449 175.182 176.870 -0.399 0.000 1.033 273 L CA -0.349 54.308 54.840 -0.304 0.000 0.807 273 L CB 0.332 42.224 42.059 -0.278 0.000 1.209 273 L HN 0.559 nan 8.230 nan 0.000 0.423 274 F N 3.079 123.052 119.950 0.038 0.000 2.458 274 F HA 0.375 4.902 4.527 0.000 0.000 0.336 274 F C 0.578 176.453 175.800 0.125 0.000 1.114 274 F CA -0.501 57.539 58.000 0.066 0.000 0.987 274 F CB 1.564 40.559 39.000 -0.008 0.000 1.130 274 F HN 0.465 nan 8.300 nan 0.000 0.458 275 Q N 3.798 123.767 119.800 0.282 0.000 2.304 275 Q HA 0.416 4.756 4.340 0.000 0.000 0.260 275 Q C -1.301 174.741 176.000 0.069 0.000 0.965 275 Q CA -0.335 55.578 55.803 0.183 0.000 0.898 275 Q CB 0.805 29.623 28.738 0.132 0.000 1.196 275 Q HN 0.684 nan 8.270 nan 0.000 0.402 276 L N 4.167 125.413 121.223 0.038 0.000 2.295 276 L HA 0.339 4.679 4.340 0.000 0.000 0.285 276 L C -0.321 176.480 176.870 -0.115 0.000 1.035 276 L CA -0.889 53.917 54.840 -0.057 0.000 0.806 276 L CB 1.377 43.414 42.059 -0.036 0.000 1.214 276 L HN 0.623 nan 8.230 nan 0.000 0.426 277 M N 4.823 124.312 119.600 -0.185 0.000 2.319 277 M HA 0.290 4.770 4.480 0.000 0.000 0.343 277 M C -0.670 175.570 176.300 -0.100 0.000 1.364 277 M CA -0.165 55.047 55.300 -0.148 0.000 1.292 277 M CB 0.054 32.550 32.600 -0.173 0.000 1.432 277 M HN 0.177 nan 8.290 nan 0.000 0.448 278 V N 3.581 123.444 119.914 -0.086 0.000 2.577 278 V HA 0.308 4.428 4.120 0.000 0.000 0.303 278 V C 0.193 176.196 176.094 -0.150 0.000 1.042 278 V CA -0.994 61.229 62.300 -0.129 0.000 0.872 278 V CB 2.330 34.058 31.823 -0.159 0.000 0.998 278 V HN 0.590 nan 8.190 nan 0.000 0.423 279 E N 4.040 124.134 120.200 -0.177 0.000 2.383 279 E HA 0.374 4.724 4.350 0.000 0.000 0.264 279 E C -0.656 175.758 176.600 -0.310 0.000 1.050 279 E CA -0.075 56.240 56.400 -0.142 0.000 0.896 279 E CB 1.036 30.683 29.700 -0.090 0.000 0.982 279 E HN 0.612 nan 8.360 nan 0.000 0.424 288 D N 3.038 123.469 120.400 0.052 0.000 2.422 288 D HA 0.291 4.931 4.640 0.000 0.000 0.227 288 D C 0.434 176.807 176.300 0.122 0.000 1.190 288 D CA 0.017 54.089 54.000 0.119 0.000 0.905 288 D CB 0.271 41.117 40.800 0.076 0.000 1.034 288 D HN 0.499 nan 8.370 nan 0.000 0.507 289 W N 1.563 122.878 121.300 0.025 0.000 2.421 289 W HA -0.143 4.517 4.660 0.000 0.000 0.270 289 W C 2.531 179.069 176.519 0.031 0.000 1.233 289 W CA 1.413 58.775 57.345 0.028 0.000 1.226 289 W CB -0.585 28.893 29.460 0.031 0.000 1.121 289 W HN 0.465 nan 8.180 nan 0.000 0.579 290 T N -2.244 112.471 114.554 0.267 0.000 3.072 290 T HA -0.082 4.268 4.350 0.000 0.000 0.266 290 T C 1.368 176.119 174.700 0.084 0.000 1.127 290 T CA 0.962 63.169 62.100 0.177 0.000 1.107 290 T CB -0.170 68.838 68.868 0.234 0.000 0.910 290 T HN 0.141 nan 8.240 nan 0.000 0.513 291 K N 0.225 120.663 120.400 0.064 0.000 2.387 291 K HA 0.384 4.704 4.320 0.000 0.000 0.203 291 K C -0.002 176.598 176.600 -0.001 0.000 1.030 291 K CA -0.297 56.009 56.287 0.031 0.000 1.099 291 K CB 0.425 32.944 32.500 0.031 0.000 0.863 291 K HN 0.420 nan 8.250 nan 0.000 0.529 292 I N 2.750 123.304 120.570 -0.027 0.000 2.741 292 I HA -0.091 4.079 4.170 0.000 0.000 0.288 292 I C 0.679 176.788 176.117 -0.014 0.000 1.192 292 I CA 0.348 61.617 61.300 -0.051 0.000 1.426 292 I CB 0.195 38.147 38.000 -0.080 0.000 1.367 292 I HN 0.172 nan 8.210 nan 0.000 0.563 293 E N 9.051 129.259 120.200 0.015 0.000 2.259 293 E HA 0.218 4.568 4.350 0.000 0.000 0.281 293 E C -2.267 174.376 176.600 0.072 0.000 1.037 293 E CA -1.879 54.557 56.400 0.061 0.000 0.854 293 E CB 0.785 30.523 29.700 0.063 0.000 1.051 293 E HN 0.249 nan 8.360 nan 0.000 0.409 294 P HA -0.053 nan 4.420 nan 0.000 0.260 294 P C -1.230 176.133 177.300 0.105 0.000 1.185 294 P CA 0.418 63.593 63.100 0.124 0.000 0.763 294 P CB 0.644 32.470 31.700 0.210 0.000 0.776 295 S N 1.717 117.479 115.700 0.102 0.000 2.615 295 S HA 0.657 5.127 4.470 0.000 0.000 0.269 295 S C -1.229 173.446 174.600 0.125 0.000 1.161 295 S CA -0.783 57.479 58.200 0.104 0.000 0.817 295 S CB 1.118 64.382 63.200 0.107 0.000 1.131 295 S HN 0.067 nan 8.310 nan 0.000 0.467 296 V N 1.664 121.669 119.914 0.151 0.000 2.531 296 V HA 0.483 4.603 4.120 0.000 0.000 0.301 296 V C -0.262 176.018 176.094 0.309 0.000 1.034 296 V CA -0.793 61.620 62.300 0.188 0.000 0.865 296 V CB 1.490 33.410 31.823 0.162 0.000 0.995 296 V HN 0.999 nan 8.190 nan 0.000 0.424 297 N N 3.149 121.979 118.700 0.217 0.000 2.399 297 N HA 0.198 4.938 4.740 0.000 0.000 0.259 297 N C 0.468 176.081 175.510 0.172 0.000 1.160 297 N CA -0.250 52.894 53.050 0.158 0.000 0.946 297 N CB 0.343 38.857 38.487 0.044 0.000 1.156 297 N HN 0.668 nan 8.380 nan 0.000 0.489 298 F N 2.253 122.224 119.950 0.036 0.000 2.678 298 F HA 0.420 4.947 4.527 0.000 0.000 0.305 298 F C -0.280 175.540 175.800 0.034 0.000 1.090 298 F CA -0.720 57.303 58.000 0.040 0.000 1.272 298 F CB -0.206 38.822 39.000 0.047 0.000 1.060 298 F HN 0.193 nan 8.300 nan 0.000 0.576 299 L N 1.292 122.288 121.223 -0.378 0.000 2.479 299 L HA 0.307 4.647 4.340 0.000 0.000 0.249 299 L C 0.786 177.598 176.870 -0.098 0.000 1.178 299 L CA -0.191 54.489 54.840 -0.265 0.000 0.811 299 L CB 0.467 42.328 42.059 -0.330 0.000 1.187 299 L HN -0.002 nan 8.230 nan 0.000 0.480 300 K N 0.000 120.360 120.400 -0.066 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 56.268 56.287 -0.031 0.000 0.838 300 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543