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 3ism_1_B DATA FIRST_RESID 65 DATA SEQUENCE SLTATPSRIG QIMKYGFPGL DHVRSHSDYV LSYDRRNRVP HWVFEHLTAE DATA SEQUENCE SVAKNDAVDR SKCDFKQDES IHPFFRSQNT DYRRSGYDRG HMAAAGNHRL DATA SEQUENCE HQKHCDETFY LSNMAPQVGQ GFNRDAWNTL EAHVRRLTKT YSNVYVCTGP DATA SEQUENCE LYLPHKEDDG KSYVKYEVIG ANTVAVPTHF YKVIVGESAD HKLHMESYVM DATA SEQUENCE PNQVISNDTP ISVFQVPPES VERSAGLLFF DQINRKQLTT INGKKVA 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 65 S HA 0.000 nan 4.470 nan 0.000 0.327 65 S C 0.000 174.696 174.600 0.159 0.000 1.055 65 S CA 0.000 58.261 58.200 0.102 0.000 1.107 65 S CB 0.000 63.230 63.200 0.050 0.000 0.593 66 L N 2.996 124.245 121.223 0.044 0.000 2.591 66 L HA 0.367 4.707 4.340 -0.001 0.000 0.228 66 L C 0.910 177.824 176.870 0.073 0.000 1.133 66 L CA 1.160 56.007 54.840 0.011 0.000 0.880 66 L CB 0.028 42.010 42.059 -0.128 0.000 1.033 66 L HN 0.649 nan 8.230 nan 0.000 0.450 67 T N -4.618 109.975 114.554 0.064 0.000 2.831 67 T HA 0.742 5.091 4.350 -0.001 0.000 0.287 67 T C -0.067 174.649 174.700 0.027 0.000 1.070 67 T CA -0.453 61.674 62.100 0.045 0.000 1.010 67 T CB 1.296 70.176 68.868 0.020 0.000 1.264 67 T HN 0.007 nan 8.240 nan 0.000 0.532 68 A N 1.107 123.923 122.820 -0.006 0.000 2.524 68 A HA 0.514 4.833 4.320 -0.001 0.000 0.250 68 A C 0.454 178.036 177.584 -0.003 0.000 1.078 68 A CA 0.050 52.073 52.037 -0.023 0.000 0.761 68 A CB -0.826 18.134 19.000 -0.066 0.000 1.012 68 A HN 0.817 nan 8.150 nan 0.000 0.500 69 T N 5.048 119.609 114.554 0.011 0.000 2.829 69 T HA 0.487 4.837 4.350 -0.001 0.000 0.280 69 T C -1.821 172.895 174.700 0.026 0.000 0.999 69 T CA -1.025 61.088 62.100 0.021 0.000 0.983 69 T CB 1.722 70.611 68.868 0.034 0.000 0.968 69 T HN 0.405 nan 8.240 nan 0.000 0.446 70 P HA -0.089 nan 4.420 nan 0.000 0.216 70 P C 1.533 178.854 177.300 0.036 0.000 1.153 70 P CA 1.025 64.142 63.100 0.029 0.000 0.858 70 P CB 0.172 31.884 31.700 0.020 0.000 0.789 71 S N -0.636 115.085 115.700 0.035 0.000 2.382 71 S HA -0.183 4.287 4.470 -0.001 0.000 0.228 71 S C 2.066 176.697 174.600 0.051 0.000 1.027 71 S CA 1.443 59.666 58.200 0.039 0.000 0.991 71 S CB -0.580 62.644 63.200 0.039 0.000 0.823 71 S HN 0.082 nan 8.310 nan 0.000 0.469 72 R N 1.364 121.900 120.500 0.059 0.000 2.073 72 R HA 0.160 4.500 4.340 -0.001 0.000 0.229 72 R C 1.965 178.314 176.300 0.081 0.000 1.120 72 R CA 1.069 57.218 56.100 0.081 0.000 0.967 72 R CB -0.632 29.713 30.300 0.075 0.000 0.862 72 R HN 0.411 nan 8.270 nan 0.000 0.436 73 I N -0.104 120.504 120.570 0.063 0.000 2.163 73 I HA -0.193 3.977 4.170 -0.001 0.000 0.243 73 I C 2.322 178.464 176.117 0.041 0.000 1.085 73 I CA 1.714 63.053 61.300 0.064 0.000 1.347 73 I CB -0.748 37.300 38.000 0.080 0.000 1.044 73 I HN 0.407 nan 8.210 nan 0.000 0.408 74 G N -0.237 108.589 108.800 0.044 0.000 2.432 74 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.219 74 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.219 74 G C 1.595 176.482 174.900 -0.021 0.000 1.135 74 G CA 0.422 45.531 45.100 0.015 0.000 0.767 74 G HN 0.413 nan 8.290 nan 0.000 0.550 75 Q N -0.304 119.508 119.800 0.019 0.000 2.016 75 Q HA 0.020 4.359 4.340 -0.001 0.000 0.200 75 Q C 2.600 178.641 176.000 0.070 0.000 0.978 75 Q CA 1.069 56.887 55.803 0.025 0.000 0.833 75 Q CB -0.187 28.605 28.738 0.090 0.000 0.895 75 Q HN 0.516 nan 8.270 nan 0.000 0.427 76 I N 0.261 120.914 120.570 0.138 0.000 2.163 76 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 76 I C 1.380 177.524 176.117 0.045 0.000 1.085 76 I CA 0.821 62.266 61.300 0.241 0.000 1.347 76 I CB -0.028 38.123 38.000 0.252 0.000 1.044 76 I HN 0.276 nan 8.210 nan 0.000 0.408 77 M N 0.656 120.131 119.600 -0.209 0.000 2.719 77 M HA 0.054 4.534 4.480 -0.001 0.000 0.247 77 M C 1.579 177.625 176.300 -0.423 0.000 1.287 77 M CA 0.323 55.286 55.300 -0.561 0.000 1.004 77 M CB -0.881 31.229 32.600 -0.818 0.000 1.514 77 M HN 0.175 nan 8.290 nan 0.000 0.462 78 K N 0.853 121.032 120.400 -0.368 0.000 2.089 78 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 78 K C 0.690 176.946 176.600 -0.573 0.000 1.048 78 K CA 1.952 57.930 56.287 -0.516 0.000 0.926 78 K CB 0.021 32.038 32.500 -0.806 0.000 0.714 78 K HN 0.377 nan 8.250 nan 0.000 0.448 79 Y N -0.081 120.033 120.300 -0.309 0.000 2.493 79 Y HA 0.241 4.790 4.550 -0.001 0.000 0.275 79 Y C 0.684 176.449 175.900 -0.226 0.000 1.183 79 Y CA -0.116 57.870 58.100 -0.189 0.000 1.258 79 Y CB 1.170 39.642 38.460 0.020 0.000 1.108 79 Y HN 0.347 nan 8.280 nan 0.000 0.521 80 G N -0.074 108.599 108.800 -0.212 0.000 2.497 80 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.686 80 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.686 80 G C -1.192 173.502 174.900 -0.344 0.000 1.288 80 G CA -1.313 43.711 45.100 -0.127 0.000 0.899 80 G HN 0.025 nan 8.290 nan 0.000 0.608 81 F N 1.152 120.938 119.950 -0.274 0.000 2.405 81 F HA 0.456 4.983 4.527 -0.001 0.000 0.355 81 F C -0.784 174.802 175.800 -0.358 0.000 1.121 81 F CA -1.655 56.160 58.000 -0.309 0.000 1.112 81 F CB 2.249 41.209 39.000 -0.067 0.000 1.126 81 F HN 0.253 nan 8.300 nan 0.000 0.481 82 P HA -0.019 nan 4.420 nan 0.000 0.218 82 P C 0.347 177.524 177.300 -0.206 0.000 1.148 82 P CA 0.882 63.669 63.100 -0.522 0.000 0.822 82 P CB 0.299 31.439 31.700 -0.933 0.000 0.784 83 G N -2.417 106.462 108.800 0.131 0.000 2.550 83 G HA2 0.472 4.431 3.960 -0.001 0.000 0.293 83 G HA3 0.472 4.431 3.960 -0.001 0.000 0.293 83 G C -1.307 173.881 174.900 0.480 0.000 1.402 83 G CA -0.603 44.681 45.100 0.305 0.000 0.784 83 G HN -0.007 nan 8.290 nan 0.000 0.482 84 L N 0.264 121.644 121.223 0.261 0.000 3.289 84 L HA 0.306 4.646 4.340 -0.001 0.000 0.291 84 L C -0.335 176.621 176.870 0.143 0.000 1.279 84 L CA -0.326 54.631 54.840 0.194 0.000 1.025 84 L CB 0.991 43.073 42.059 0.039 0.000 1.413 84 L HN 0.345 nan 8.230 nan 0.000 0.593 85 D N 0.510 121.003 120.400 0.156 0.000 2.336 85 D HA 0.090 4.729 4.640 -0.001 0.000 0.249 85 D C 0.426 176.870 176.300 0.239 0.000 1.213 85 D CA 0.032 54.121 54.000 0.150 0.000 0.870 85 D CB 0.238 41.080 40.800 0.070 0.000 1.076 85 D HN 0.188 nan 8.370 nan 0.000 0.483 86 H N 1.458 120.573 119.070 0.074 0.000 2.672 86 H HA -0.176 4.380 4.556 -0.000 0.000 0.325 86 H C -0.979 174.378 175.328 0.048 0.000 1.158 86 H CA 0.224 56.314 56.048 0.071 0.000 1.134 86 H CB -1.066 28.764 29.762 0.113 0.000 1.553 86 H HN 0.069 nan 8.280 nan 0.000 0.419 87 V N 3.268 123.187 119.914 0.008 0.000 2.488 87 V HA 0.372 4.492 4.120 -0.001 0.000 0.277 87 V C 0.735 176.793 176.094 -0.060 0.000 1.046 87 V CA -0.039 62.264 62.300 0.005 0.000 0.986 87 V CB 1.298 33.227 31.823 0.178 0.000 0.989 87 V HN 0.328 nan 8.190 nan 0.000 0.475 88 R N 2.781 123.228 120.500 -0.089 0.000 2.686 88 R HA 0.583 4.922 4.340 -0.001 0.000 0.286 88 R C -0.564 175.619 176.300 -0.194 0.000 0.969 88 R CA -0.517 55.480 56.100 -0.172 0.000 0.898 88 R CB 2.025 32.192 30.300 -0.221 0.000 1.183 88 R HN 0.626 nan 8.270 nan 0.000 0.456 89 S N 1.727 117.271 115.700 -0.260 0.000 2.472 89 S HA 0.489 4.959 4.470 -0.001 0.000 0.303 89 S C -0.571 173.741 174.600 -0.479 0.000 1.099 89 S CA -0.538 57.514 58.200 -0.247 0.000 1.077 89 S CB 0.506 63.645 63.200 -0.102 0.000 1.031 89 S HN 0.454 nan 8.310 nan 0.000 0.487 90 H N 1.858 120.726 119.070 -0.336 0.000 2.748 90 H HA 0.376 4.932 4.556 -0.001 0.000 0.315 90 H C 1.206 176.418 175.328 -0.194 0.000 1.429 90 H CA -0.683 55.176 56.048 -0.315 0.000 1.444 90 H CB 0.954 30.368 29.762 -0.581 0.000 1.827 90 H HN 0.604 nan 8.280 nan 0.000 0.754 91 S N -0.285 115.420 115.700 0.008 0.000 2.419 91 S HA -0.144 4.326 4.470 -0.001 0.000 0.233 91 S C 0.768 175.228 174.600 -0.233 0.000 1.016 91 S CA 1.766 59.918 58.200 -0.080 0.000 0.974 91 S CB -0.014 63.184 63.200 -0.004 0.000 0.786 91 S HN 0.576 nan 8.310 nan 0.000 0.492 92 D N -1.103 119.189 120.400 -0.181 0.000 2.567 92 D HA 0.218 4.858 4.640 -0.001 0.000 0.268 92 D C -0.627 175.766 176.300 0.156 0.000 1.448 92 D CA -0.457 53.489 54.000 -0.090 0.000 0.811 92 D CB 0.649 41.322 40.800 -0.211 0.000 1.192 92 D HN 0.509 nan 8.370 nan 0.000 0.488 93 Y N -2.345 117.943 120.300 -0.020 0.000 2.670 93 Y HA 0.722 5.272 4.550 -0.001 0.000 0.334 93 Y C -1.592 174.424 175.900 0.195 0.000 1.185 93 Y CA -1.321 56.843 58.100 0.107 0.000 1.053 93 Y CB 0.931 39.398 38.460 0.013 0.000 1.298 93 Y HN -0.283 nan 8.280 nan 0.000 0.459 94 V N 2.825 122.944 119.914 0.342 0.000 2.628 94 V HA 0.600 4.719 4.120 -0.001 0.000 0.306 94 V C -1.014 175.265 176.094 0.308 0.000 1.045 94 V CA -0.770 61.676 62.300 0.243 0.000 0.905 94 V CB 1.745 33.759 31.823 0.319 0.000 0.997 94 V HN 0.811 nan 8.190 nan 0.000 0.436 95 L N 3.257 124.522 121.223 0.071 0.000 2.409 95 L HA 0.737 5.077 4.340 -0.001 0.000 0.272 95 L C -0.266 176.419 176.870 -0.308 0.000 0.980 95 L CA 0.006 54.841 54.840 -0.009 0.000 0.826 95 L CB 2.215 44.388 42.059 0.190 0.000 1.268 95 L HN 0.690 nan 8.230 nan 0.000 0.407 96 S N 3.747 119.014 115.700 -0.722 0.000 2.433 96 S HA 0.432 4.901 4.470 -0.001 0.000 0.310 96 S C -1.168 173.383 174.600 -0.082 0.000 1.097 96 S CA -0.333 57.532 58.200 -0.559 0.000 1.103 96 S CB 0.512 62.968 63.200 -1.241 0.000 0.992 96 S HN 0.530 nan 8.310 nan 0.000 0.469 97 Y N 3.864 124.169 120.300 0.008 0.000 2.330 97 Y HA 0.415 4.965 4.550 -0.000 0.000 0.336 97 Y C -0.125 175.693 175.900 -0.136 0.000 1.036 97 Y CA -0.975 57.127 58.100 0.003 0.000 1.125 97 Y CB 1.162 39.703 38.460 0.135 0.000 1.194 97 Y HN 0.644 nan 8.280 nan 0.000 0.469 98 D N 5.590 125.410 120.400 -0.967 0.000 2.456 98 D HA 0.194 4.834 4.640 -0.001 0.000 0.219 98 D C 0.747 176.494 176.300 -0.921 0.000 1.126 98 D CA -0.020 53.334 54.000 -1.076 0.000 0.890 98 D CB 0.506 40.597 40.800 -1.182 0.000 1.025 98 D HN 0.744 nan 8.370 nan 0.000 0.511 99 R N 2.263 122.379 120.500 -0.639 0.000 2.152 99 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 99 R C 2.004 178.107 176.300 -0.328 0.000 1.117 99 R CA 0.882 56.680 56.100 -0.504 0.000 0.981 99 R CB 0.164 29.928 30.300 -0.893 0.000 0.870 99 R HN 0.332 nan 8.270 nan 0.000 0.451 100 R N 0.483 120.797 120.500 -0.311 0.000 2.090 100 R HA -0.038 4.302 4.340 -0.001 0.000 0.228 100 R C 1.246 177.471 176.300 -0.125 0.000 1.110 100 R CA 1.344 57.346 56.100 -0.163 0.000 0.973 100 R CB 0.125 30.337 30.300 -0.148 0.000 0.869 100 R HN 0.145 nan 8.270 nan 0.000 0.440 101 N N 0.044 118.611 118.700 -0.221 0.000 2.325 101 N HA 0.021 4.761 4.740 -0.001 0.000 0.182 101 N C -0.292 175.136 175.510 -0.135 0.000 1.088 101 N CA 0.197 53.141 53.050 -0.176 0.000 0.879 101 N CB 0.600 38.939 38.487 -0.247 0.000 0.983 101 N HN 0.022 nan 8.380 nan 0.000 0.471 102 R N -0.638 119.738 120.500 -0.206 0.000 3.651 102 R HA -0.125 4.215 4.340 -0.001 0.000 0.292 102 R C -0.605 175.683 176.300 -0.019 0.000 1.161 102 R CA 0.661 56.728 56.100 -0.055 0.000 0.787 102 R CB -2.337 28.037 30.300 0.124 0.000 1.249 102 R HN 0.204 nan 8.270 nan 0.000 0.476 103 V N -6.163 113.590 119.914 -0.269 0.000 3.182 103 V HA 0.905 5.025 4.120 -0.001 0.000 0.308 103 V C -2.616 173.352 176.094 -0.211 0.000 1.240 103 V CA -2.894 59.379 62.300 -0.045 0.000 1.063 103 V CB 2.822 34.675 31.823 0.050 0.000 1.076 103 V HN -0.166 nan 8.190 nan 0.000 0.446 104 P HA 0.289 nan 4.420 nan 0.000 0.269 104 P C 0.257 177.544 177.300 -0.021 0.000 1.215 104 P CA 0.120 63.249 63.100 0.049 0.000 0.780 104 P CB 0.268 32.079 31.700 0.185 0.000 0.898 105 H N 1.285 120.374 119.070 0.032 0.000 2.333 105 H HA -0.010 4.546 4.556 -0.001 0.000 0.302 105 H C 0.429 175.993 175.328 0.393 0.000 1.075 105 H CA 1.669 57.825 56.048 0.181 0.000 1.348 105 H CB 0.117 29.977 29.762 0.163 0.000 1.393 105 H HN 0.583 nan 8.280 nan 0.000 0.509 106 W N -0.685 120.873 121.300 0.430 0.000 3.153 106 W HA 0.455 5.115 4.660 -0.001 0.000 0.316 106 W C -1.482 175.261 176.519 0.374 0.000 1.255 106 W CA -1.128 56.462 57.345 0.408 0.000 1.192 106 W CB 0.751 30.527 29.460 0.526 0.000 1.400 106 W HN -0.180 nan 8.180 nan 0.000 0.568 107 V N -0.756 119.569 119.914 0.685 0.000 3.001 107 V HA 0.858 4.977 4.120 -0.001 0.000 0.314 107 V C -1.884 174.662 176.094 0.753 0.000 1.099 107 V CA -1.014 61.681 62.300 0.659 0.000 0.989 107 V CB 2.575 34.662 31.823 0.441 0.000 1.040 107 V HN 0.599 nan 8.190 nan 0.000 0.434 108 F N 0.454 120.783 119.950 0.632 0.000 2.556 108 F HA 0.754 5.281 4.527 -0.001 0.000 0.314 108 F C -0.033 176.001 175.800 0.390 0.000 1.106 108 F CA -0.168 58.101 58.000 0.448 0.000 0.911 108 F CB 2.230 41.436 39.000 0.344 0.000 1.190 108 F HN 0.740 nan 8.300 nan 0.000 0.448 109 E N 2.617 123.085 120.200 0.446 0.000 2.340 109 E HA 0.202 4.551 4.350 -0.001 0.000 0.273 109 E C -1.618 175.231 176.600 0.414 0.000 0.891 109 E CA -0.932 55.718 56.400 0.416 0.000 0.757 109 E CB 2.472 32.330 29.700 0.263 0.000 1.231 109 E HN 0.574 nan 8.360 nan 0.000 0.439 110 H N 4.259 123.444 119.070 0.192 0.000 2.708 110 H HA 0.372 4.928 4.556 -0.001 0.000 0.320 110 H C -1.338 173.926 175.328 -0.107 0.000 0.991 110 H CA -0.643 55.351 56.048 -0.091 0.000 1.243 110 H CB 0.548 30.226 29.762 -0.140 0.000 1.446 110 H HN 0.364 nan 8.280 nan 0.000 0.502 111 L N 4.885 125.901 121.223 -0.344 0.000 2.322 111 L HA 0.408 4.747 4.340 -0.001 0.000 0.279 111 L C 0.524 177.178 176.870 -0.360 0.000 1.036 111 L CA -0.771 53.869 54.840 -0.333 0.000 0.807 111 L CB 1.878 43.820 42.059 -0.196 0.000 1.226 111 L HN 0.648 nan 8.230 nan 0.000 0.433 112 T N -1.823 112.552 114.554 -0.298 0.000 2.926 112 T HA 0.565 4.915 4.350 -0.001 0.000 0.289 112 T C 0.904 175.536 174.700 -0.113 0.000 1.054 112 T CA -0.138 61.861 62.100 -0.168 0.000 1.015 112 T CB 1.936 70.719 68.868 -0.142 0.000 1.167 112 T HN 0.546 nan 8.240 nan 0.000 0.526 113 A N 0.052 122.830 122.820 -0.070 0.000 1.940 113 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 113 A C 2.184 179.732 177.584 -0.059 0.000 1.176 113 A CA 2.127 54.126 52.037 -0.063 0.000 0.631 113 A CB -1.168 17.805 19.000 -0.045 0.000 0.814 113 A HN 1.021 nan 8.150 nan 0.000 0.446 114 E N 0.189 120.361 120.200 -0.047 0.000 2.077 114 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 114 E C 2.072 178.650 176.600 -0.035 0.000 0.989 114 E CA 1.517 57.898 56.400 -0.032 0.000 0.800 114 E CB -0.118 29.575 29.700 -0.013 0.000 0.746 114 E HN 0.732 nan 8.360 nan 0.000 0.452 115 S N -0.307 115.359 115.700 -0.057 0.000 2.522 115 S HA -0.053 4.416 4.470 -0.001 0.000 0.227 115 S C 1.714 176.265 174.600 -0.083 0.000 0.986 115 S CA 0.655 58.828 58.200 -0.046 0.000 0.929 115 S CB 0.512 63.675 63.200 -0.062 0.000 0.769 115 S HN 0.266 nan 8.310 nan 0.000 0.529 116 V N -2.296 117.555 119.914 -0.105 0.000 3.528 116 V HA 0.689 4.808 4.120 -0.001 0.000 0.294 116 V C 0.714 176.753 176.094 -0.092 0.000 1.404 116 V CA -0.304 61.922 62.300 -0.125 0.000 1.065 116 V CB -0.711 31.022 31.823 -0.149 0.000 0.904 116 V HN 0.533 nan 8.190 nan 0.000 0.435 117 A N 1.105 123.884 122.820 -0.068 0.000 2.440 117 A HA 0.393 4.713 4.320 -0.001 0.000 0.251 117 A C 0.447 178.002 177.584 -0.050 0.000 1.089 117 A CA -0.260 51.744 52.037 -0.056 0.000 0.779 117 A CB 0.020 18.994 19.000 -0.044 0.000 1.022 117 A HN 0.540 nan 8.150 nan 0.000 0.492 118 K N 1.778 122.148 120.400 -0.050 0.000 2.447 118 K HA 0.005 4.325 4.320 -0.001 0.000 0.281 118 K C -0.392 176.183 176.600 -0.041 0.000 1.031 118 K CA 0.191 56.451 56.287 -0.046 0.000 1.019 118 K CB 0.185 32.658 32.500 -0.046 0.000 0.918 118 K HN 0.664 nan 8.250 nan 0.000 0.476 119 N N 2.362 121.037 118.700 -0.042 0.000 2.399 119 N HA 0.046 4.785 4.740 -0.001 0.000 0.280 119 N C -0.166 175.313 175.510 -0.050 0.000 1.008 119 N CA -0.438 52.587 53.050 -0.043 0.000 0.894 119 N CB 1.655 40.116 38.487 -0.042 0.000 1.273 119 N HN 0.444 nan 8.380 nan 0.000 0.486 120 D N 2.503 122.875 120.400 -0.047 0.000 2.263 120 D HA -0.015 4.624 4.640 -0.001 0.000 0.208 120 D C 1.228 177.490 176.300 -0.064 0.000 0.971 120 D CA 1.204 55.174 54.000 -0.050 0.000 0.867 120 D CB 0.321 41.096 40.800 -0.042 0.000 0.929 120 D HN 0.649 nan 8.370 nan 0.000 0.492 121 A N -0.441 122.333 122.820 -0.076 0.000 2.238 121 A HA 0.194 4.514 4.320 -0.001 0.000 0.208 121 A C 0.422 177.922 177.584 -0.142 0.000 1.177 121 A CA 0.049 52.021 52.037 -0.109 0.000 0.804 121 A CB 0.393 19.322 19.000 -0.119 0.000 0.823 121 A HN 0.078 nan 8.150 nan 0.000 0.482 122 V N 1.382 121.232 119.914 -0.107 0.000 2.313 122 V HA 0.262 4.382 4.120 -0.001 0.000 0.278 122 V C -1.136 174.908 176.094 -0.084 0.000 1.017 122 V CA -0.729 61.509 62.300 -0.102 0.000 0.823 122 V CB 1.373 33.155 31.823 -0.068 0.000 1.010 122 V HN 0.323 nan 8.190 nan 0.000 0.443 123 D N 3.793 124.136 120.400 -0.096 0.000 2.454 123 D HA 0.256 4.896 4.640 -0.001 0.000 0.225 123 D C 1.082 177.315 176.300 -0.111 0.000 1.081 123 D CA -0.383 53.562 54.000 -0.092 0.000 0.864 123 D CB 1.100 41.845 40.800 -0.092 0.000 1.040 123 D HN 0.378 nan 8.370 nan 0.000 0.517 124 R N 1.753 122.196 120.500 -0.095 0.000 2.237 124 R HA -0.099 4.241 4.340 -0.001 0.000 0.219 124 R C 1.680 177.861 176.300 -0.199 0.000 1.080 124 R CA 1.104 57.130 56.100 -0.122 0.000 0.995 124 R CB 0.219 30.498 30.300 -0.034 0.000 0.875 124 R HN 0.422 nan 8.270 nan 0.000 0.462 125 S N -0.079 115.533 115.700 -0.146 0.000 2.481 125 S HA -0.030 4.440 4.470 -0.001 0.000 0.231 125 S C 1.284 175.776 174.600 -0.179 0.000 0.996 125 S CA 0.538 58.653 58.200 -0.142 0.000 0.942 125 S CB 0.104 63.252 63.200 -0.088 0.000 0.768 125 S HN 0.254 nan 8.310 nan 0.000 0.520 126 K N 0.287 120.568 120.400 -0.199 0.000 2.487 126 K HA 0.179 4.499 4.320 -0.001 0.000 0.192 126 K C -0.195 176.227 176.600 -0.295 0.000 1.027 126 K CA -0.042 56.127 56.287 -0.198 0.000 1.054 126 K CB -0.136 32.273 32.500 -0.152 0.000 0.824 126 K HN 0.408 nan 8.250 nan 0.000 0.510 127 C N 2.228 121.240 119.300 -0.480 0.000 2.319 127 C HA 0.398 4.857 4.460 -0.001 0.000 0.335 127 C C -0.036 174.410 174.990 -0.906 0.000 1.274 127 C CA -1.161 57.361 59.018 -0.827 0.000 1.806 127 C CB 0.432 27.284 27.740 -1.480 0.000 2.329 127 C HN 0.304 nan 8.230 nan 0.000 0.524 128 D N 0.773 120.785 120.400 -0.647 0.000 2.527 128 D HA 0.386 5.026 4.640 -0.001 0.000 0.233 128 D C -0.827 175.341 176.300 -0.220 0.000 1.063 128 D CA -0.318 53.457 54.000 -0.374 0.000 0.880 128 D CB 1.449 42.162 40.800 -0.145 0.000 1.457 128 D HN 0.312 nan 8.370 nan 0.000 0.475 129 F N 1.653 121.661 119.950 0.097 0.000 2.504 129 F HA 0.142 4.669 4.527 -0.001 0.000 0.369 129 F C 1.263 177.087 175.800 0.040 0.000 1.082 129 F CA 0.102 58.163 58.000 0.102 0.000 1.216 129 F CB 0.491 39.513 39.000 0.036 0.000 1.108 129 F HN -0.005 nan 8.300 nan 0.000 0.554 130 K N 3.268 123.784 120.400 0.192 0.000 2.502 130 K HA 0.392 4.711 4.320 -0.001 0.000 0.257 130 K C -1.278 175.456 176.600 0.223 0.000 0.938 130 K CA -1.207 55.171 56.287 0.151 0.000 0.819 130 K CB 1.852 34.390 32.500 0.063 0.000 1.333 130 K HN 0.701 nan 8.250 nan 0.000 0.434 131 Q N 1.255 121.175 119.800 0.201 0.000 2.395 131 Q HA 0.027 4.367 4.340 -0.001 0.000 0.271 131 Q C -0.804 175.350 176.000 0.257 0.000 1.026 131 Q CA 0.021 55.944 55.803 0.201 0.000 0.900 131 Q CB 0.556 29.379 28.738 0.141 0.000 1.266 131 Q HN 0.518 nan 8.270 nan 0.000 0.430 132 D N 1.905 122.410 120.400 0.175 0.000 2.380 132 D HA 0.044 4.683 4.640 -0.001 0.000 0.230 132 D C -0.073 176.206 176.300 -0.034 0.000 1.154 132 D CA -0.126 53.883 54.000 0.016 0.000 0.859 132 D CB 1.015 41.733 40.800 -0.136 0.000 1.045 132 D HN 0.773 nan 8.370 nan 0.000 0.495 133 E N 1.521 121.707 120.200 -0.024 0.000 2.481 133 E HA -0.089 4.261 4.350 -0.001 0.000 0.195 133 E C 1.253 177.820 176.600 -0.055 0.000 1.047 133 E CA 0.167 56.556 56.400 -0.019 0.000 0.867 133 E CB 0.384 30.090 29.700 0.011 0.000 0.858 133 E HN 0.479 nan 8.360 nan 0.000 0.513 134 S N -0.020 115.617 115.700 -0.105 0.000 2.562 134 S HA 0.051 4.521 4.470 -0.001 0.000 0.221 134 S C 0.865 175.440 174.600 -0.041 0.000 0.975 134 S CA -0.176 57.966 58.200 -0.097 0.000 0.918 134 S CB 0.030 63.132 63.200 -0.163 0.000 0.772 134 S HN 0.011 nan 8.310 nan 0.000 0.531 135 I N 2.996 123.547 120.570 -0.032 0.000 2.385 135 I HA 0.280 4.449 4.170 -0.001 0.000 0.294 135 I C 0.816 177.006 176.117 0.121 0.000 0.988 135 I CA -0.785 60.558 61.300 0.073 0.000 1.265 135 I CB 0.345 38.316 38.000 -0.049 0.000 1.388 135 I HN 0.324 nan 8.210 nan 0.000 0.480 136 H N 8.279 127.427 119.070 0.130 0.000 3.064 136 H HA 0.007 4.563 4.556 -0.000 0.000 0.329 136 H C -1.710 173.565 175.328 -0.089 0.000 1.020 136 H CA -0.626 55.416 56.048 -0.010 0.000 1.402 136 H CB 1.247 31.009 29.762 0.000 0.000 1.379 136 H HN 0.288 nan 8.280 nan 0.000 0.594 137 P HA -0.185 nan 4.420 nan 0.000 0.218 137 P C 1.297 178.662 177.300 0.108 0.000 1.146 137 P CA 1.066 64.106 63.100 -0.100 0.000 0.820 137 P CB -0.031 31.563 31.700 -0.177 0.000 0.778 138 F N -2.153 117.698 119.950 -0.166 0.000 2.293 138 F HA -0.030 4.496 4.527 -0.001 0.000 0.300 138 F C 1.526 177.075 175.800 -0.418 0.000 1.086 138 F CA 0.731 58.458 58.000 -0.455 0.000 1.375 138 F CB -1.180 37.212 39.000 -1.014 0.000 1.045 138 F HN -0.061 nan 8.300 nan 0.000 0.516 139 F N -0.984 119.193 119.950 0.378 0.000 2.683 139 F HA 0.292 4.818 4.527 -0.001 0.000 0.306 139 F C 0.750 176.736 175.800 0.310 0.000 1.102 139 F CA -0.845 57.325 58.000 0.284 0.000 1.244 139 F CB -0.540 38.613 39.000 0.255 0.000 1.029 139 F HN -0.397 nan 8.300 nan 0.000 0.545 140 R N 1.296 121.988 120.500 0.320 0.000 2.340 140 R HA 0.365 4.704 4.340 -0.001 0.000 0.300 140 R C 0.536 176.984 176.300 0.247 0.000 1.069 140 R CA -0.226 56.024 56.100 0.249 0.000 0.984 140 R CB 0.869 31.258 30.300 0.149 0.000 1.003 140 R HN 0.205 nan 8.270 nan 0.000 0.459 141 S N 2.937 118.810 115.700 0.288 0.000 2.580 141 S HA 0.208 4.678 4.470 -0.001 0.000 0.274 141 S C -0.174 174.569 174.600 0.239 0.000 1.329 141 S CA -0.823 57.536 58.200 0.264 0.000 1.036 141 S CB 1.569 64.982 63.200 0.354 0.000 0.919 141 S HN 0.411 nan 8.310 nan 0.000 0.515 142 Q N 0.957 120.892 119.800 0.224 0.000 2.433 142 Q HA 0.402 4.741 4.340 -0.001 0.000 0.279 142 Q C 0.425 176.572 176.000 0.245 0.000 1.105 142 Q CA -1.001 54.919 55.803 0.195 0.000 0.815 142 Q CB 1.366 30.185 28.738 0.135 0.000 1.403 142 Q HN 0.683 nan 8.270 nan 0.000 0.435 143 N N 0.597 119.411 118.700 0.190 0.000 2.137 143 N HA -0.167 4.573 4.740 -0.001 0.000 0.190 143 N C 1.596 177.208 175.510 0.170 0.000 1.017 143 N CA 2.228 55.380 53.050 0.170 0.000 0.859 143 N CB -0.204 38.351 38.487 0.113 0.000 1.002 143 N HN 0.785 nan 8.380 nan 0.000 0.428 144 T N -0.885 113.746 114.554 0.128 0.000 2.778 144 T HA -0.145 4.205 4.350 -0.001 0.000 0.269 144 T C 1.303 176.055 174.700 0.086 0.000 1.050 144 T CA 1.326 63.482 62.100 0.094 0.000 1.137 144 T CB -0.224 68.686 68.868 0.069 0.000 0.860 144 T HN 0.104 nan 8.240 nan 0.000 0.468 145 D N 0.326 120.783 120.400 0.094 0.000 2.178 145 D HA -0.031 4.609 4.640 -0.001 0.000 0.202 145 D C 1.595 177.852 176.300 -0.073 0.000 0.974 145 D CA 1.130 55.124 54.000 -0.009 0.000 0.841 145 D CB -0.229 40.528 40.800 -0.073 0.000 0.953 145 D HN 0.546 nan 8.370 nan 0.000 0.478 146 Y N 0.273 120.593 120.300 0.032 0.000 2.476 146 Y HA 0.098 4.647 4.550 -0.000 0.000 0.283 146 Y C 1.217 177.132 175.900 0.024 0.000 1.109 146 Y CA -0.138 57.979 58.100 0.028 0.000 1.246 146 Y CB 0.253 38.697 38.460 -0.027 0.000 1.068 146 Y HN -0.281 nan 8.280 nan 0.000 0.552 147 R N 1.906 122.504 120.500 0.163 0.000 2.480 147 R HA -0.042 4.298 4.340 -0.001 0.000 0.303 147 R C 0.148 176.489 176.300 0.069 0.000 0.985 147 R CA 0.248 56.405 56.100 0.095 0.000 1.051 147 R CB -0.024 30.320 30.300 0.073 0.000 0.935 147 R HN 0.388 nan 8.270 nan 0.000 0.410 148 R N 1.475 122.007 120.500 0.053 0.000 3.641 148 R HA -0.190 4.150 4.340 -0.001 0.000 0.286 148 R C 0.916 177.233 176.300 0.027 0.000 1.153 148 R CA 0.972 57.089 56.100 0.029 0.000 0.775 148 R CB -1.929 28.383 30.300 0.020 0.000 1.215 148 R HN 0.858 nan 8.270 nan 0.000 0.474 149 S N -1.600 114.135 115.700 0.058 0.000 2.501 149 S HA 0.166 4.636 4.470 -0.001 0.000 0.220 149 S C 1.488 176.078 174.600 -0.018 0.000 0.997 149 S CA 0.646 58.899 58.200 0.088 0.000 0.919 149 S CB 0.988 64.298 63.200 0.184 0.000 0.778 149 S HN 0.894 nan 8.310 nan 0.000 0.523 150 G N -0.195 108.540 108.800 -0.109 0.000 2.141 150 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.231 150 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.231 150 G C -0.272 174.307 174.900 -0.535 0.000 0.984 150 G CA 0.249 45.151 45.100 -0.331 0.000 0.660 150 G HN 0.555 nan 8.290 nan 0.000 0.525 151 Y N 0.063 120.393 120.300 0.051 0.000 2.512 151 Y HA 0.615 5.164 4.550 -0.001 0.000 0.348 151 Y C -0.035 175.928 175.900 0.106 0.000 0.990 151 Y CA -1.280 56.869 58.100 0.081 0.000 1.033 151 Y CB 1.515 40.031 38.460 0.093 0.000 1.259 151 Y HN 0.001 nan 8.280 nan 0.000 0.461 152 D N 0.857 121.401 120.400 0.240 0.000 2.283 152 D HA 0.309 4.949 4.640 -0.001 0.000 0.248 152 D C -0.413 175.895 176.300 0.013 0.000 1.072 152 D CA -0.538 53.508 54.000 0.076 0.000 0.929 152 D CB 0.740 41.569 40.800 0.049 0.000 1.182 152 D HN 0.349 nan 8.370 nan 0.000 0.433 153 R N 0.725 121.007 120.500 -0.364 0.000 2.309 153 R HA 0.420 4.759 4.340 -0.001 0.000 0.331 153 R C 0.444 176.538 176.300 -0.343 0.000 1.116 153 R CA -0.280 55.401 56.100 -0.698 0.000 0.970 153 R CB 0.336 29.857 30.300 -1.299 0.000 1.024 153 R HN 0.288 nan 8.270 nan 0.000 0.472 154 G N 2.380 111.074 108.800 -0.177 0.000 2.329 154 G HA2 0.139 4.099 3.960 -0.001 0.000 0.309 154 G HA3 0.139 4.099 3.960 -0.001 0.000 0.309 154 G C -0.696 174.131 174.900 -0.122 0.000 1.110 154 G CA -0.582 44.445 45.100 -0.122 0.000 0.923 154 G HN 0.605 nan 8.290 nan 0.000 0.430 155 H N 2.820 121.826 119.070 -0.107 0.000 3.034 155 H HA 0.001 4.557 4.556 -0.001 0.000 0.324 155 H C 1.436 176.722 175.328 -0.071 0.000 1.015 155 H CA 0.058 56.033 56.048 -0.121 0.000 1.429 155 H CB 1.072 30.724 29.762 -0.183 0.000 1.429 155 H HN 0.314 nan 8.280 nan 0.000 0.585 156 M N 1.883 121.514 119.600 0.053 0.000 2.115 156 M HA 0.080 4.559 4.480 -0.001 0.000 0.261 156 M C 1.097 177.440 176.300 0.071 0.000 1.079 156 M CA 0.741 56.093 55.300 0.087 0.000 1.143 156 M CB -0.584 32.086 32.600 0.117 0.000 1.332 156 M HN 0.608 nan 8.290 nan 0.000 0.421 157 A N 1.548 124.344 122.820 -0.040 0.000 2.343 157 A HA 0.592 4.912 4.320 -0.001 0.000 0.305 157 A C 0.207 177.725 177.584 -0.110 0.000 1.308 157 A CA -0.397 51.556 52.037 -0.139 0.000 0.949 157 A CB -0.416 18.203 19.000 -0.636 0.000 1.148 157 A HN 0.417 nan 8.150 nan 0.000 0.545 158 A N 2.298 125.064 122.820 -0.090 0.000 2.462 158 A HA 0.499 4.818 4.320 -0.001 0.000 0.243 158 A C 1.530 178.974 177.584 -0.233 0.000 1.076 158 A CA 0.256 52.150 52.037 -0.238 0.000 0.773 158 A CB 0.041 18.896 19.000 -0.242 0.000 1.010 158 A HN 1.879 nan 8.150 nan 0.000 0.493 159 A N 2.357 124.876 122.820 -0.502 0.000 1.972 159 A HA 0.071 4.391 4.320 -0.001 0.000 0.219 159 A C 2.062 179.594 177.584 -0.087 0.000 1.169 159 A CA 2.036 53.936 52.037 -0.230 0.000 0.635 159 A CB -0.915 17.930 19.000 -0.259 0.000 0.810 159 A HN 1.426 nan 8.150 nan 0.000 0.446 160 G N -0.659 108.039 108.800 -0.170 0.000 2.679 160 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.212 160 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.212 160 G C 0.971 175.752 174.900 -0.199 0.000 1.137 160 G CA 0.617 45.628 45.100 -0.148 0.000 0.787 160 G HN 0.526 nan 8.290 nan 0.000 0.534 161 N N 0.724 119.239 118.700 -0.309 0.000 2.398 161 N HA 0.037 4.776 4.740 -0.001 0.000 0.188 161 N C -0.187 174.827 175.510 -0.827 0.000 1.122 161 N CA 0.341 53.051 53.050 -0.567 0.000 0.866 161 N CB 0.210 38.275 38.487 -0.703 0.000 0.970 161 N HN 0.380 nan 8.380 nan 0.000 0.462 162 H N -0.445 118.616 119.070 -0.014 0.000 2.488 162 H HA 0.344 4.899 4.556 -0.001 0.000 0.237 162 H C 0.151 175.541 175.328 0.102 0.000 1.395 162 H CA -0.192 55.900 56.048 0.074 0.000 1.491 162 H CB 0.567 30.392 29.762 0.104 0.000 1.567 162 H HN 0.013 nan 8.280 nan 0.000 0.508 163 R N 0.773 121.343 120.500 0.117 0.000 2.543 163 R HA 0.242 4.581 4.340 -0.001 0.000 0.323 163 R C 1.477 177.811 176.300 0.057 0.000 1.002 163 R CA -0.031 56.107 56.100 0.063 0.000 1.106 163 R CB 0.782 31.079 30.300 -0.004 0.000 1.280 163 R HN 0.259 nan 8.270 nan 0.000 0.549 164 L N -0.342 120.959 121.223 0.129 0.000 2.141 164 L HA -0.052 4.288 4.340 -0.001 0.000 0.209 164 L C 0.955 177.819 176.870 -0.011 0.000 1.094 164 L CA 1.262 56.152 54.840 0.083 0.000 0.763 164 L CB -0.129 42.047 42.059 0.195 0.000 0.908 164 L HN 0.311 nan 8.230 nan 0.000 0.437 165 H N -2.160 116.769 119.070 -0.235 0.000 3.046 165 H HA 0.045 4.600 4.556 -0.001 0.000 0.361 165 H C -0.040 175.208 175.328 -0.134 0.000 1.235 165 H CA -0.521 55.361 56.048 -0.277 0.000 1.146 165 H CB 1.754 31.198 29.762 -0.529 0.000 1.859 165 H HN -0.192 nan 8.280 nan 0.000 0.548 166 Q N 2.940 122.486 119.800 -0.423 0.000 2.062 166 Q HA -0.209 4.131 4.340 -0.001 0.000 0.209 166 Q C 1.851 177.889 176.000 0.063 0.000 0.996 166 Q CA 2.805 58.505 55.803 -0.172 0.000 0.859 166 Q CB -0.065 28.518 28.738 -0.259 0.000 0.920 166 Q HN 0.622 nan 8.270 nan 0.000 0.415 167 K N -1.383 119.176 120.400 0.264 0.000 2.147 167 K HA -0.175 4.145 4.320 -0.001 0.000 0.205 167 K C 1.911 178.709 176.600 0.331 0.000 1.049 167 K CA 1.533 57.981 56.287 0.269 0.000 0.936 167 K CB -0.237 32.432 32.500 0.282 0.000 0.722 167 K HN 0.547 nan 8.250 nan 0.000 0.446 168 H N -1.085 118.116 119.070 0.218 0.000 2.353 168 H HA -0.173 4.382 4.556 -0.001 0.000 0.300 168 H C 2.419 177.858 175.328 0.185 0.000 1.090 168 H CA 1.021 57.189 56.048 0.200 0.000 1.327 168 H CB -0.058 29.838 29.762 0.224 0.000 1.383 168 H HN 0.386 nan 8.280 nan 0.000 0.508 169 C N 0.820 120.301 119.300 0.302 0.000 2.476 169 C HA -0.126 4.333 4.460 -0.001 0.000 0.278 169 C C 2.688 177.825 174.990 0.245 0.000 1.274 169 C CA 0.986 60.147 59.018 0.238 0.000 1.713 169 C CB -0.769 27.063 27.740 0.154 0.000 2.039 169 C HN 0.613 nan 8.230 nan 0.000 0.484 170 D N 0.116 120.600 120.400 0.141 0.000 2.133 170 D HA -0.196 4.444 4.640 -0.001 0.000 0.195 170 D C 1.869 178.203 176.300 0.057 0.000 0.997 170 D CA 1.555 55.581 54.000 0.044 0.000 0.840 170 D CB -0.326 40.459 40.800 -0.026 0.000 0.947 170 D HN 0.677 nan 8.370 nan 0.000 0.452 171 E N -0.551 119.726 120.200 0.128 0.000 2.333 171 E HA -0.124 4.226 4.350 -0.001 0.000 0.198 171 E C 1.975 178.683 176.600 0.179 0.000 1.007 171 E CA 1.267 57.761 56.400 0.156 0.000 0.845 171 E CB -0.024 29.847 29.700 0.284 0.000 0.766 171 E HN 0.430 nan 8.360 nan 0.000 0.507 172 T N -1.977 112.671 114.554 0.157 0.000 3.085 172 T HA -0.047 4.303 4.350 -0.001 0.000 0.263 172 T C 1.193 175.840 174.700 -0.089 0.000 1.127 172 T CA 0.362 62.458 62.100 -0.008 0.000 1.103 172 T CB -0.235 68.589 68.868 -0.073 0.000 0.921 172 T HN 0.057 nan 8.240 nan 0.000 0.510 173 F N 0.343 120.218 119.950 -0.124 0.000 2.765 173 F HA 0.374 4.901 4.527 -0.001 0.000 0.302 173 F C 0.157 175.844 175.800 -0.189 0.000 1.111 173 F CA -1.258 56.585 58.000 -0.262 0.000 1.359 173 F CB -0.235 38.522 39.000 -0.405 0.000 1.097 173 F HN 0.093 nan 8.300 nan 0.000 0.577 174 Y N 0.832 121.185 120.300 0.088 0.000 2.511 174 Y HA -0.015 4.534 4.550 -0.001 0.000 0.332 174 Y C 1.324 177.266 175.900 0.070 0.000 1.177 174 Y CA -0.229 57.921 58.100 0.084 0.000 1.422 174 Y CB 0.321 38.823 38.460 0.070 0.000 1.271 174 Y HN 0.007 nan 8.280 nan 0.000 0.550 175 L N 1.546 122.932 121.223 0.272 0.000 2.353 175 L HA -0.221 4.118 4.340 -0.001 0.000 0.220 175 L C 2.121 179.125 176.870 0.222 0.000 1.133 175 L CA 1.395 56.352 54.840 0.196 0.000 0.798 175 L CB -0.478 41.705 42.059 0.206 0.000 0.922 175 L HN 0.742 nan 8.230 nan 0.000 0.445 176 S N -1.193 114.627 115.700 0.200 0.000 2.515 176 S HA -0.140 4.330 4.470 -0.001 0.000 0.231 176 S C 1.558 176.333 174.600 0.291 0.000 0.987 176 S CA 1.059 59.367 58.200 0.180 0.000 0.936 176 S CB -0.424 62.669 63.200 -0.178 0.000 0.766 176 S HN 0.453 nan 8.310 nan 0.000 0.528 177 N N 0.452 119.286 118.700 0.223 0.000 2.336 177 N HA 0.165 4.905 4.740 -0.001 0.000 0.189 177 N C -0.241 175.312 175.510 0.073 0.000 1.113 177 N CA 0.059 53.212 53.050 0.173 0.000 0.858 177 N CB -0.056 38.503 38.487 0.120 0.000 0.970 177 N HN 0.291 nan 8.380 nan 0.000 0.471 178 M N 0.536 120.191 119.600 0.091 0.000 2.472 178 M HA 0.611 5.090 4.480 -0.001 0.000 0.331 178 M C -0.575 175.814 176.300 0.148 0.000 1.170 178 M CA -0.936 54.375 55.300 0.018 0.000 1.009 178 M CB 1.298 33.830 32.600 -0.114 0.000 1.672 178 M HN -0.017 nan 8.290 nan 0.000 0.453 179 A N 3.009 125.901 122.820 0.119 0.000 2.475 179 A HA 0.870 5.190 4.320 -0.001 0.000 0.301 179 A C -2.743 174.986 177.584 0.242 0.000 1.059 179 A CA -1.585 50.586 52.037 0.223 0.000 0.710 179 A CB 1.380 20.549 19.000 0.283 0.000 1.288 179 A HN 0.490 nan 8.150 nan 0.000 0.408 180 P HA 0.208 nan 4.420 nan 0.000 0.266 180 P C -0.916 176.470 177.300 0.144 0.000 1.215 180 P CA 0.611 63.816 63.100 0.175 0.000 0.763 180 P CB 0.318 31.853 31.700 -0.275 0.000 0.806 181 Q N 1.449 121.383 119.800 0.223 0.000 2.375 181 Q HA 0.381 4.721 4.340 -0.001 0.000 0.271 181 Q C -0.607 175.614 176.000 0.367 0.000 1.074 181 Q CA -1.312 54.648 55.803 0.262 0.000 0.808 181 Q CB 2.115 30.912 28.738 0.098 0.000 1.327 181 Q HN 0.113 nan 8.270 nan 0.000 0.441 182 V N 2.320 122.443 119.914 0.349 0.000 2.644 182 V HA -0.100 4.020 4.120 -0.001 0.000 0.305 182 V C 1.145 177.382 176.094 0.238 0.000 1.053 182 V CA 1.381 63.820 62.300 0.232 0.000 1.186 182 V CB 0.427 32.317 31.823 0.111 0.000 0.895 182 V HN 1.054 nan 8.190 nan 0.000 0.490 183 G N 3.677 112.556 108.800 0.133 0.000 2.583 183 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.215 183 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.215 183 G C 0.402 175.363 174.900 0.101 0.000 1.481 183 G CA -0.247 44.914 45.100 0.103 0.000 0.948 183 G HN 0.678 nan 8.290 nan 0.000 0.511 184 Q N 0.543 120.384 119.800 0.069 0.000 2.263 184 Q HA 0.367 4.706 4.340 -0.001 0.000 0.289 184 Q C 1.065 177.120 176.000 0.093 0.000 1.061 184 Q CA 0.764 56.606 55.803 0.064 0.000 0.927 184 Q CB 0.565 29.327 28.738 0.040 0.000 1.154 184 Q HN 0.796 nan 8.270 nan 0.000 0.378 185 G N 1.982 110.844 108.800 0.104 0.000 2.157 185 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.248 185 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.248 185 G C -0.204 174.846 174.900 0.249 0.000 0.979 185 G CA 0.394 45.578 45.100 0.139 0.000 0.650 185 G HN 0.642 nan 8.290 nan 0.000 0.529 186 F N -0.301 119.674 119.950 0.042 0.000 1.910 186 F HA 0.269 4.795 4.527 -0.000 0.000 0.225 186 F C 1.787 177.641 175.800 0.090 0.000 1.272 186 F CA 1.024 59.054 58.000 0.051 0.000 1.241 186 F CB -0.811 38.193 39.000 0.007 0.000 2.012 186 F HN -0.049 nan 8.300 nan 0.000 0.121 187 N N 0.922 119.582 118.700 -0.067 0.000 2.069 187 N HA -0.216 4.523 4.740 -0.001 0.000 0.196 187 N C 1.527 177.018 175.510 -0.031 0.000 1.024 187 N CA 2.487 55.471 53.050 -0.110 0.000 0.869 187 N CB -0.150 38.343 38.487 0.009 0.000 1.035 187 N HN 0.416 nan 8.380 nan 0.000 0.434 188 R N -0.883 119.624 120.500 0.013 0.000 2.276 188 R HA 0.136 4.476 4.340 -0.001 0.000 0.196 188 R C 0.382 176.681 176.300 -0.002 0.000 0.961 188 R CA 0.610 56.719 56.100 0.014 0.000 1.024 188 R CB 0.246 30.566 30.300 0.034 0.000 0.940 188 R HN 0.416 nan 8.270 nan 0.000 0.480 189 D N -0.436 119.962 120.400 -0.004 0.000 3.208 189 D HA 0.170 4.810 4.640 -0.001 0.000 0.193 189 D C 1.474 177.757 176.300 -0.027 0.000 1.283 189 D CA 0.166 54.167 54.000 0.001 0.000 1.473 189 D CB -0.559 40.266 40.800 0.042 0.000 1.040 189 D HN -0.061 nan 8.370 nan 0.000 0.173 190 A N 1.451 124.282 122.820 0.017 0.000 1.915 190 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 190 A C 1.961 179.483 177.584 -0.104 0.000 1.198 190 A CA 1.921 53.967 52.037 0.015 0.000 0.647 190 A CB -1.339 17.744 19.000 0.137 0.000 0.825 190 A HN 0.655 nan 8.150 nan 0.000 0.456 191 W N 0.868 121.854 121.300 -0.523 0.000 2.381 191 W HA -0.165 4.495 4.660 -0.000 0.000 0.301 191 W C 2.178 178.452 176.519 -0.408 0.000 1.205 191 W CA 1.568 58.507 57.345 -0.677 0.000 1.285 191 W CB -0.317 28.369 29.460 -1.290 0.000 1.133 191 W HN 0.629 nan 8.180 nan 0.000 0.521 192 N N -0.227 118.319 118.700 -0.256 0.000 2.149 192 N HA -0.180 4.560 4.740 -0.001 0.000 0.188 192 N C 1.422 176.774 175.510 -0.264 0.000 1.019 192 N CA 2.328 55.223 53.050 -0.257 0.000 0.857 192 N CB -0.359 38.046 38.487 -0.137 0.000 0.997 192 N HN -0.035 nan 8.380 nan 0.000 0.426 193 T N 1.709 116.140 114.554 -0.205 0.000 2.720 193 T HA -0.152 4.198 4.350 -0.001 0.000 0.268 193 T C 1.876 176.440 174.700 -0.227 0.000 1.037 193 T CA 0.913 62.916 62.100 -0.162 0.000 1.144 193 T CB -0.299 68.514 68.868 -0.093 0.000 0.864 193 T HN 0.172 nan 8.240 nan 0.000 0.444 194 L N 1.384 122.385 121.223 -0.370 0.000 2.027 194 L HA -0.021 4.319 4.340 -0.001 0.000 0.206 194 L C 2.290 178.881 176.870 -0.465 0.000 1.074 194 L CA 1.770 56.312 54.840 -0.498 0.000 0.745 194 L CB -0.802 40.816 42.059 -0.735 0.000 0.898 194 L HN 0.247 nan 8.230 nan 0.000 0.433 195 E N -0.259 119.591 120.200 -0.585 0.000 2.070 195 E HA -0.276 4.073 4.350 -0.001 0.000 0.197 195 E C 2.162 178.592 176.600 -0.283 0.000 1.004 195 E CA 1.434 57.560 56.400 -0.457 0.000 0.805 195 E CB -0.415 29.001 29.700 -0.473 0.000 0.744 195 E HN 0.659 nan 8.360 nan 0.000 0.451 196 A N 0.865 123.548 122.820 -0.229 0.000 1.933 196 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 196 A C 1.943 179.456 177.584 -0.119 0.000 1.175 196 A CA 2.042 53.985 52.037 -0.156 0.000 0.628 196 A CB -0.788 18.138 19.000 -0.122 0.000 0.814 196 A HN 0.405 nan 8.150 nan 0.000 0.444 197 H N -0.367 118.582 119.070 -0.201 0.000 2.357 197 H HA -0.066 4.490 4.556 -0.001 0.000 0.301 197 H C 1.726 176.971 175.328 -0.138 0.000 1.082 197 H CA 2.009 57.960 56.048 -0.162 0.000 1.342 197 H CB -0.225 29.421 29.762 -0.194 0.000 1.389 197 H HN 0.112 nan 8.280 nan 0.000 0.511 198 V N 1.125 120.894 119.914 -0.242 0.000 2.407 198 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 198 V C 2.513 178.480 176.094 -0.211 0.000 1.055 198 V CA 2.207 64.367 62.300 -0.234 0.000 1.049 198 V CB -0.494 31.233 31.823 -0.161 0.000 0.662 198 V HN 0.438 nan 8.190 nan 0.000 0.455 199 R N -0.241 120.140 120.500 -0.199 0.000 2.096 199 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 199 R C 2.524 178.726 176.300 -0.162 0.000 1.127 199 R CA 1.475 57.472 56.100 -0.172 0.000 0.968 199 R CB -0.360 29.841 30.300 -0.166 0.000 0.861 199 R HN 0.400 nan 8.270 nan 0.000 0.440 200 R N 1.090 121.479 120.500 -0.184 0.000 2.189 200 R HA -0.019 4.320 4.340 -0.001 0.000 0.218 200 R C 2.048 178.230 176.300 -0.198 0.000 1.074 200 R CA 0.646 56.645 56.100 -0.170 0.000 0.991 200 R CB -0.093 30.117 30.300 -0.150 0.000 0.883 200 R HN 0.201 nan 8.270 nan 0.000 0.457 201 L N 0.616 121.688 121.223 -0.250 0.000 2.261 201 L HA -0.161 4.178 4.340 -0.001 0.000 0.216 201 L C 2.288 179.107 176.870 -0.085 0.000 1.114 201 L CA 1.762 56.494 54.840 -0.180 0.000 0.777 201 L CB -0.654 41.347 42.059 -0.097 0.000 0.910 201 L HN 0.417 nan 8.230 nan 0.000 0.440 202 T N -3.589 110.918 114.554 -0.078 0.000 2.929 202 T HA -0.190 4.159 4.350 -0.001 0.000 0.271 202 T C 1.660 176.317 174.700 -0.072 0.000 1.085 202 T CA 0.817 62.889 62.100 -0.046 0.000 1.125 202 T CB -0.191 68.638 68.868 -0.066 0.000 0.874 202 T HN 0.314 nan 8.240 nan 0.000 0.494 203 K N 0.478 120.810 120.400 -0.113 0.000 2.432 203 K HA 0.077 4.396 4.320 -0.001 0.000 0.196 203 K C 1.780 178.278 176.600 -0.170 0.000 1.038 203 K CA 0.978 57.193 56.287 -0.119 0.000 0.986 203 K CB 0.117 32.550 32.500 -0.113 0.000 0.782 203 K HN 0.392 nan 8.250 nan 0.000 0.485 204 T N -0.751 113.642 114.554 -0.269 0.000 3.056 204 T HA 0.080 4.429 4.350 -0.001 0.000 0.241 204 T C -0.307 174.096 174.700 -0.495 0.000 1.006 204 T CA 0.448 62.261 62.100 -0.478 0.000 1.115 204 T CB 0.129 68.521 68.868 -0.794 0.000 0.939 204 T HN -0.054 nan 8.240 nan 0.000 0.462 205 Y N 1.617 121.885 120.300 -0.052 0.000 2.341 205 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 205 Y C 1.500 177.404 175.900 0.006 0.000 0.965 205 Y CA -1.671 56.423 58.100 -0.010 0.000 1.108 205 Y CB 1.334 39.804 38.460 0.015 0.000 1.180 205 Y HN 0.035 nan 8.280 nan 0.000 0.458 206 S N 0.906 116.713 115.700 0.177 0.000 2.419 206 S HA -0.045 4.425 4.470 -0.001 0.000 0.233 206 S C 0.208 174.887 174.600 0.132 0.000 1.016 206 S CA 0.819 59.089 58.200 0.115 0.000 0.974 206 S CB -0.175 63.086 63.200 0.102 0.000 0.786 206 S HN 0.689 nan 8.310 nan 0.000 0.492 207 N N 0.516 119.335 118.700 0.197 0.000 2.371 207 N HA 0.483 5.222 4.740 -0.001 0.000 0.291 207 N C -1.987 173.635 175.510 0.186 0.000 1.053 207 N CA -0.378 52.790 53.050 0.198 0.000 0.870 207 N CB 2.502 41.187 38.487 0.329 0.000 1.503 207 N HN 0.000 nan 8.380 nan 0.000 0.485 208 V N 3.170 123.121 119.914 0.063 0.000 2.407 208 V HA 0.402 4.522 4.120 -0.001 0.000 0.291 208 V C -1.072 175.066 176.094 0.073 0.000 1.018 208 V CA -0.608 61.752 62.300 0.100 0.000 0.842 208 V CB 0.674 32.534 31.823 0.061 0.000 0.996 208 V HN 0.520 nan 8.190 nan 0.000 0.426 209 Y N 3.465 123.954 120.300 0.316 0.000 2.341 209 Y HA 0.726 5.276 4.550 -0.001 0.000 0.337 209 Y C 0.050 176.170 175.900 0.366 0.000 1.014 209 Y CA -0.801 57.589 58.100 0.483 0.000 1.111 209 Y CB 2.118 41.066 38.460 0.812 0.000 1.194 209 Y HN 0.425 nan 8.280 nan 0.000 0.462 210 V N 3.802 123.860 119.914 0.240 0.000 2.733 210 V HA 0.517 4.637 4.120 -0.001 0.000 0.306 210 V C -1.516 174.263 176.094 -0.526 0.000 1.084 210 V CA -0.847 61.438 62.300 -0.025 0.000 0.905 210 V CB 1.523 33.353 31.823 0.011 0.000 1.010 210 V HN 0.951 nan 8.190 nan 0.000 0.424 211 C N 5.751 124.735 119.300 -0.527 0.000 2.322 211 C HA 0.879 5.338 4.460 -0.001 0.000 0.324 211 C C 0.277 175.286 174.990 0.031 0.000 1.284 211 C CA 0.143 58.891 59.018 -0.451 0.000 1.606 211 C CB 0.568 28.049 27.740 -0.431 0.000 2.251 211 C HN 1.028 nan 8.230 nan 0.000 0.502 212 T N 4.139 118.774 114.554 0.134 0.000 2.841 212 T HA 0.863 5.212 4.350 -0.001 0.000 0.283 212 T C -0.001 174.690 174.700 -0.015 0.000 1.000 212 T CA -0.244 61.898 62.100 0.071 0.000 0.977 212 T CB 1.684 70.632 68.868 0.133 0.000 0.979 212 T HN 1.207 nan 8.240 nan 0.000 0.446 213 G N 2.698 111.140 108.800 -0.597 0.000 2.506 213 G HA2 0.687 4.646 3.960 -0.001 0.000 0.292 213 G HA3 0.687 4.646 3.960 -0.001 0.000 0.292 213 G C -3.424 171.252 174.900 -0.373 0.000 1.425 213 G CA -1.072 43.823 45.100 -0.341 0.000 0.788 213 G HN 0.477 nan 8.290 nan 0.000 0.490 214 P HA 0.642 nan 4.420 nan 0.000 0.282 214 P C -0.782 176.335 177.300 -0.305 0.000 1.259 214 P CA -0.449 62.411 63.100 -0.400 0.000 0.826 214 P CB 1.940 33.383 31.700 -0.429 0.000 1.064 215 L N 1.521 122.386 121.223 -0.596 0.000 2.350 215 L HA 0.494 4.834 4.340 -0.001 0.000 0.260 215 L C -0.731 175.704 176.870 -0.725 0.000 1.015 215 L CA -0.889 53.736 54.840 -0.357 0.000 0.821 215 L CB 1.972 44.005 42.059 -0.043 0.000 1.370 215 L HN 0.333 nan 8.230 nan 0.000 0.416 216 Y N 2.002 122.272 120.300 -0.050 0.000 2.609 216 Y HA 0.470 5.020 4.550 -0.000 0.000 0.350 216 Y C -0.561 175.379 175.900 0.066 0.000 1.050 216 Y CA -0.501 57.571 58.100 -0.046 0.000 1.290 216 Y CB 0.805 39.162 38.460 -0.172 0.000 1.094 216 Y HN 0.195 nan 8.280 nan 0.000 0.583 217 L N 5.216 126.549 121.223 0.184 0.000 2.334 217 L HA 0.541 4.881 4.340 -0.001 0.000 0.277 217 L C -2.036 174.953 176.870 0.198 0.000 1.075 217 L CA -2.042 52.872 54.840 0.123 0.000 0.804 217 L CB 1.289 43.316 42.059 -0.053 0.000 1.174 217 L HN 0.265 nan 8.230 nan 0.000 0.438 218 P HA 0.158 nan 4.420 nan 0.000 0.272 218 P C -1.329 176.077 177.300 0.177 0.000 1.230 218 P CA 0.008 63.181 63.100 0.121 0.000 0.788 218 P CB 0.698 32.415 31.700 0.028 0.000 0.949 219 H N -1.488 117.657 119.070 0.125 0.000 2.946 219 H HA 0.503 5.059 4.556 -0.000 0.000 0.365 219 H C -0.818 174.587 175.328 0.129 0.000 1.197 219 H CA -1.118 54.999 56.048 0.115 0.000 1.131 219 H CB 1.214 31.046 29.762 0.117 0.000 1.849 219 H HN 0.240 nan 8.280 nan 0.000 0.555 220 K N 0.919 121.408 120.400 0.148 0.000 2.144 220 K HA 0.272 4.591 4.320 -0.001 0.000 0.270 220 K C -0.071 176.655 176.600 0.210 0.000 1.005 220 K CA -0.426 55.926 56.287 0.109 0.000 0.932 220 K CB 1.413 33.967 32.500 0.090 0.000 1.021 220 K HN 0.562 nan 8.250 nan 0.000 0.462 221 E N 0.704 121.026 120.200 0.203 0.000 2.316 221 E HA 0.071 4.421 4.350 -0.001 0.000 0.258 221 E C -0.171 176.509 176.600 0.133 0.000 0.952 221 E CA -0.751 55.767 56.400 0.197 0.000 0.818 221 E CB 1.088 30.898 29.700 0.184 0.000 1.260 221 E HN 0.455 nan 8.360 nan 0.000 0.416 222 D N 0.973 121.429 120.400 0.093 0.000 2.221 222 D HA -0.159 4.481 4.640 -0.001 0.000 0.204 222 D C 1.038 177.377 176.300 0.065 0.000 0.982 222 D CA 1.165 55.203 54.000 0.065 0.000 0.857 222 D CB -0.184 40.641 40.800 0.041 0.000 0.934 222 D HN 0.402 nan 8.370 nan 0.000 0.475 223 D N -1.140 119.313 120.400 0.089 0.000 2.363 223 D HA 0.058 4.698 4.640 -0.001 0.000 0.226 223 D C 1.625 177.970 176.300 0.074 0.000 1.020 223 D CA 0.864 54.915 54.000 0.086 0.000 0.892 223 D CB -0.392 40.478 40.800 0.117 0.000 0.900 223 D HN 0.201 nan 8.370 nan 0.000 0.531 224 G N -0.148 108.697 108.800 0.075 0.000 2.179 224 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.260 224 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.260 224 G C 0.244 175.157 174.900 0.021 0.000 0.977 224 G CA 0.427 45.554 45.100 0.045 0.000 0.641 224 G HN 0.509 nan 8.290 nan 0.000 0.533 225 K N 0.477 120.897 120.400 0.034 0.000 2.090 225 K HA 0.643 4.963 4.320 -0.001 0.000 0.250 225 K C 0.086 176.577 176.600 -0.182 0.000 1.004 225 K CA -0.274 55.945 56.287 -0.114 0.000 0.919 225 K CB 1.159 33.536 32.500 -0.205 0.000 1.045 225 K HN 0.105 nan 8.250 nan 0.000 0.471 226 S N 0.672 116.150 115.700 -0.371 0.000 2.509 226 S HA 0.505 4.975 4.470 -0.001 0.000 0.297 226 S C -1.316 172.916 174.600 -0.614 0.000 1.118 226 S CA -0.667 57.338 58.200 -0.325 0.000 1.074 226 S CB 0.366 63.456 63.200 -0.183 0.000 1.038 226 S HN 0.352 nan 8.310 nan 0.000 0.498 227 Y N 0.088 120.211 120.300 -0.295 0.000 2.504 227 Y HA 0.432 4.981 4.550 -0.001 0.000 0.344 227 Y C -0.435 175.337 175.900 -0.213 0.000 1.023 227 Y CA -1.011 56.936 58.100 -0.254 0.000 1.020 227 Y CB 1.273 39.563 38.460 -0.283 0.000 1.282 227 Y HN 0.305 nan 8.280 nan 0.000 0.454 228 V N 3.664 123.653 119.914 0.126 0.000 2.432 228 V HA 0.406 4.525 4.120 -0.001 0.000 0.275 228 V C -0.335 175.903 176.094 0.241 0.000 1.043 228 V CA -0.736 61.698 62.300 0.223 0.000 0.925 228 V CB 1.277 33.242 31.823 0.237 0.000 0.985 228 V HN 0.634 nan 8.190 nan 0.000 0.466 229 K N 4.923 125.520 120.400 0.329 0.000 2.482 229 K HA 0.650 4.969 4.320 -0.001 0.000 0.251 229 K C -1.890 174.832 176.600 0.203 0.000 0.936 229 K CA -0.658 55.725 56.287 0.161 0.000 0.791 229 K CB 2.157 34.772 32.500 0.191 0.000 1.213 229 K HN 0.716 nan 8.250 nan 0.000 0.428 230 Y N -0.456 119.889 120.300 0.075 0.000 2.552 230 Y HA 0.365 4.915 4.550 -0.000 0.000 0.337 230 Y C -0.773 175.132 175.900 0.008 0.000 1.094 230 Y CA -1.227 56.901 58.100 0.046 0.000 1.028 230 Y CB 0.883 39.401 38.460 0.097 0.000 1.321 230 Y HN 0.556 nan 8.280 nan 0.000 0.456 231 E N 1.991 122.271 120.200 0.134 0.000 2.383 231 E HA 0.476 4.826 4.350 -0.001 0.000 0.264 231 E C -0.959 175.693 176.600 0.086 0.000 1.050 231 E CA -0.704 55.732 56.400 0.060 0.000 0.896 231 E CB 1.131 30.876 29.700 0.075 0.000 0.982 231 E HN 0.711 nan 8.360 nan 0.000 0.424 232 V N 3.158 123.089 119.914 0.029 0.000 2.540 232 V HA 0.577 4.697 4.120 -0.001 0.000 0.302 232 V C -0.062 176.018 176.094 -0.023 0.000 1.035 232 V CA -0.900 61.410 62.300 0.016 0.000 0.873 232 V CB 0.965 32.802 31.823 0.023 0.000 0.992 232 V HN 0.624 nan 8.190 nan 0.000 0.428 233 I N 1.883 122.411 120.570 -0.070 0.000 2.562 233 I HA 1.028 5.197 4.170 -0.001 0.000 0.301 233 I C 0.538 176.607 176.117 -0.080 0.000 1.003 233 I CA -0.247 61.011 61.300 -0.071 0.000 1.127 233 I CB 1.480 39.421 38.000 -0.097 0.000 1.304 233 I HN 1.405 nan 8.210 nan 0.000 0.446 234 G N 3.246 112.020 108.800 -0.043 0.000 2.829 234 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.628 234 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.628 234 G C 0.508 175.397 174.900 -0.017 0.000 1.412 234 G CA -0.052 45.031 45.100 -0.029 0.000 0.864 234 G HN 1.496 nan 8.290 nan 0.000 0.544 235 A N -0.189 122.628 122.820 -0.005 0.000 2.024 235 A HA -0.072 4.248 4.320 -0.001 0.000 0.220 235 A C 1.988 179.571 177.584 -0.002 0.000 1.164 235 A CA 2.217 54.252 52.037 -0.004 0.000 0.643 235 A CB -0.302 18.699 19.000 0.002 0.000 0.806 235 A HN 0.760 nan 8.150 nan 0.000 0.451 236 N N 0.218 118.924 118.700 0.009 0.000 2.383 236 N HA -0.010 4.729 4.740 -0.001 0.000 0.192 236 N C 0.252 175.775 175.510 0.022 0.000 1.141 236 N CA 1.159 54.226 53.050 0.028 0.000 0.851 236 N CB -0.341 38.185 38.487 0.065 0.000 0.976 236 N HN 0.646 nan 8.380 nan 0.000 0.465 237 T N -1.967 112.585 114.554 -0.004 0.000 3.433 237 T HA -0.186 4.164 4.350 -0.001 0.000 0.412 237 T C 0.026 174.721 174.700 -0.007 0.000 0.768 237 T CA -0.060 62.035 62.100 -0.008 0.000 2.077 237 T CB -2.611 66.258 68.868 0.001 0.000 1.700 237 T HN -0.054 nan 8.240 nan 0.000 0.666 238 V N 1.724 121.606 119.914 -0.052 0.000 2.470 238 V HA 0.563 4.683 4.120 -0.001 0.000 0.276 238 V C 1.398 177.451 176.094 -0.069 0.000 1.040 238 V CA -0.287 61.968 62.300 -0.075 0.000 1.008 238 V CB 0.364 32.073 31.823 -0.191 0.000 0.990 238 V HN 1.108 nan 8.190 nan 0.000 0.477 239 A N 5.393 128.205 122.820 -0.014 0.000 2.477 239 A HA 0.476 4.795 4.320 -0.001 0.000 0.246 239 A C -0.088 177.472 177.584 -0.040 0.000 1.078 239 A CA -0.220 51.843 52.037 0.043 0.000 0.770 239 A CB 0.308 19.297 19.000 -0.018 0.000 1.011 239 A HN 0.723 nan 8.150 nan 0.000 0.494 240 V N 5.918 125.805 119.914 -0.046 0.000 2.304 240 V HA 0.234 4.353 4.120 -0.001 0.000 0.269 240 V C -2.176 173.806 176.094 -0.186 0.000 1.036 240 V CA -1.371 60.797 62.300 -0.220 0.000 0.840 240 V CB 0.757 32.314 31.823 -0.443 0.000 1.036 240 V HN 0.754 nan 8.190 nan 0.000 0.466 241 P HA 0.094 nan 4.420 nan 0.000 0.269 241 P C 1.219 178.171 177.300 -0.580 0.000 1.209 241 P CA 0.063 62.718 63.100 -0.741 0.000 0.776 241 P CB 0.608 31.562 31.700 -1.244 0.000 0.876 242 T N -1.312 112.968 114.554 -0.455 0.000 2.942 242 T HA -0.018 4.332 4.350 -0.001 0.000 0.265 242 T C 0.280 174.652 174.700 -0.546 0.000 1.062 242 T CA 1.135 63.072 62.100 -0.272 0.000 1.139 242 T CB -0.510 68.414 68.868 0.093 0.000 0.883 242 T HN 0.463 nan 8.240 nan 0.000 0.468 243 H N -1.328 117.393 119.070 -0.583 0.000 3.017 243 H HA 0.646 5.202 4.556 -0.001 0.000 0.346 243 H C -1.664 173.204 175.328 -0.767 0.000 1.286 243 H CA -1.137 54.641 56.048 -0.451 0.000 1.120 243 H CB 1.178 30.840 29.762 -0.167 0.000 1.860 243 H HN 0.156 nan 8.280 nan 0.000 0.542 244 F N 0.524 120.451 119.950 -0.039 0.000 2.603 244 F HA 0.461 4.988 4.527 -0.000 0.000 0.317 244 F C -0.851 175.053 175.800 0.174 0.000 1.066 244 F CA -0.947 56.972 58.000 -0.134 0.000 0.941 244 F CB 1.570 40.222 39.000 -0.579 0.000 1.291 244 F HN 0.493 nan 8.300 nan 0.000 0.472 245 Y N -0.924 119.646 120.300 0.450 0.000 2.602 245 Y HA 0.829 5.379 4.550 -0.001 0.000 0.342 245 Y C -1.488 174.648 175.900 0.392 0.000 1.029 245 Y CA -1.812 56.517 58.100 0.383 0.000 1.080 245 Y CB 1.487 40.062 38.460 0.191 0.000 1.284 245 Y HN 0.428 nan 8.280 nan 0.000 0.485 246 K N 1.978 122.678 120.400 0.500 0.000 2.471 246 K HA 0.660 4.980 4.320 -0.001 0.000 0.252 246 K C -1.881 174.879 176.600 0.266 0.000 0.938 246 K CA -0.946 55.527 56.287 0.310 0.000 0.796 246 K CB 2.849 35.413 32.500 0.108 0.000 1.161 246 K HN 0.601 nan 8.250 nan 0.000 0.425 247 V N 5.063 125.043 119.914 0.109 0.000 2.448 247 V HA 0.525 4.645 4.120 -0.001 0.000 0.295 247 V C -0.521 175.677 176.094 0.174 0.000 1.025 247 V CA -0.758 61.555 62.300 0.023 0.000 0.859 247 V CB 1.337 32.962 31.823 -0.330 0.000 0.988 247 V HN 0.621 nan 8.190 nan 0.000 0.431 248 I N 4.736 125.361 120.570 0.091 0.000 2.582 248 I HA 0.608 4.778 4.170 -0.001 0.000 0.292 248 I C -0.830 175.145 176.117 -0.237 0.000 1.066 248 I CA -0.843 60.488 61.300 0.051 0.000 1.053 248 I CB 2.418 40.484 38.000 0.111 0.000 1.241 248 I HN 0.255 nan 8.210 nan 0.000 0.421 249 V N 4.152 123.879 119.914 -0.311 0.000 2.483 249 V HA 0.691 4.811 4.120 -0.001 0.000 0.297 249 V C 0.269 176.259 176.094 -0.174 0.000 1.027 249 V CA -0.472 61.553 62.300 -0.459 0.000 0.855 249 V CB 1.810 33.051 31.823 -0.969 0.000 0.995 249 V HN 0.892 nan 8.190 nan 0.000 0.424 250 G N 3.110 111.666 108.800 -0.407 0.000 2.371 250 G HA2 0.665 4.624 3.960 -0.001 0.000 0.326 250 G HA3 0.665 4.624 3.960 -0.001 0.000 0.326 250 G C -0.712 173.929 174.900 -0.433 0.000 1.127 250 G CA -0.430 44.296 45.100 -0.624 0.000 0.885 250 G HN 0.693 nan 8.290 nan 0.000 0.477 251 E N 1.206 121.390 120.200 -0.026 0.000 2.109 251 E HA 0.326 4.675 4.350 -0.001 0.000 0.278 251 E C 0.370 177.125 176.600 0.258 0.000 0.954 251 E CA -0.427 56.055 56.400 0.137 0.000 0.779 251 E CB 1.442 31.288 29.700 0.243 0.000 1.093 251 E HN 0.552 nan 8.360 nan 0.000 0.401 252 S N 1.800 117.689 115.700 0.315 0.000 2.640 252 S HA 0.360 4.830 4.470 -0.001 0.000 0.262 252 S C 1.313 175.997 174.600 0.140 0.000 1.232 252 S CA -0.211 58.183 58.200 0.323 0.000 0.988 252 S CB 1.198 64.610 63.200 0.354 0.000 1.034 252 S HN 0.568 nan 8.310 nan 0.000 0.569 253 A N 0.983 123.850 122.820 0.078 0.000 1.858 253 A HA -0.002 4.318 4.320 -0.001 0.000 0.216 253 A C 0.909 178.438 177.584 -0.092 0.000 1.190 253 A CA 1.618 53.655 52.037 0.000 0.000 0.617 253 A CB -1.769 17.231 19.000 0.000 0.000 0.827 253 A HN 0.982 nan 8.150 nan 0.000 0.443 254 D N -1.344 119.022 120.400 -0.057 0.000 2.372 254 D HA 0.161 4.801 4.640 -0.001 0.000 0.243 254 D C 0.088 176.291 176.300 -0.162 0.000 1.297 254 D CA 0.124 54.054 54.000 -0.116 0.000 0.958 254 D CB -0.289 40.522 40.800 0.018 0.000 1.114 254 D HN 0.439 nan 8.370 nan 0.000 0.496 255 H N -1.990 117.120 119.070 0.067 0.000 2.566 255 H HA 0.177 4.733 4.556 -0.001 0.000 0.280 255 H C -0.202 175.151 175.328 0.041 0.000 1.042 255 H CA -0.107 55.978 56.048 0.061 0.000 1.168 255 H CB -0.186 29.603 29.762 0.045 0.000 1.340 255 H HN 0.071 nan 8.280 nan 0.000 0.597 256 K N 1.219 121.681 120.400 0.102 0.000 2.270 256 K HA 0.284 4.604 4.320 -0.001 0.000 0.276 256 K C -0.505 176.063 176.600 -0.053 0.000 1.023 256 K CA -0.145 56.145 56.287 0.005 0.000 0.955 256 K CB 1.145 33.656 32.500 0.018 0.000 0.975 256 K HN 0.135 nan 8.250 nan 0.000 0.471 257 L N 3.450 124.531 121.223 -0.237 0.000 2.346 257 L HA 0.391 4.730 4.340 -0.001 0.000 0.276 257 L C -0.276 176.297 176.870 -0.496 0.000 1.006 257 L CA -0.802 53.877 54.840 -0.268 0.000 0.817 257 L CB 1.254 43.167 42.059 -0.244 0.000 1.272 257 L HN 0.561 nan 8.230 nan 0.000 0.421 258 H N 4.300 123.193 119.070 -0.296 0.000 2.609 258 H HA 0.407 4.962 4.556 -0.001 0.000 0.344 258 H C -0.957 174.184 175.328 -0.312 0.000 1.040 258 H CA -0.582 55.314 56.048 -0.254 0.000 1.216 258 H CB 2.923 32.563 29.762 -0.203 0.000 1.529 258 H HN 0.511 nan 8.280 nan 0.000 0.519 259 M N 2.870 122.387 119.600 -0.139 0.000 2.404 259 M HA 0.329 4.809 4.480 -0.001 0.000 0.338 259 M C -1.037 175.215 176.300 -0.080 0.000 1.150 259 M CA -0.336 54.852 55.300 -0.187 0.000 1.016 259 M CB 1.579 34.039 32.600 -0.234 0.000 1.672 259 M HN 0.588 nan 8.290 nan 0.000 0.448 260 E N 2.045 122.213 120.200 -0.054 0.000 2.288 260 E HA 0.594 4.943 4.350 -0.001 0.000 0.268 260 E C -1.489 175.082 176.600 -0.049 0.000 0.885 260 E CA -0.797 55.585 56.400 -0.029 0.000 0.767 260 E CB 2.427 32.230 29.700 0.172 0.000 1.220 260 E HN 0.741 nan 8.360 nan 0.000 0.427 261 S N 1.232 116.803 115.700 -0.215 0.000 2.546 261 S HA 0.606 5.075 4.470 -0.001 0.000 0.272 261 S C -1.383 173.063 174.600 -0.255 0.000 1.140 261 S CA -0.835 57.306 58.200 -0.099 0.000 0.920 261 S CB 0.629 63.799 63.200 -0.050 0.000 1.083 261 S HN 0.454 nan 8.310 nan 0.000 0.476 262 Y N 0.332 120.715 120.300 0.138 0.000 2.512 262 Y HA 0.715 5.264 4.550 -0.001 0.000 0.348 262 Y C -0.565 175.502 175.900 0.279 0.000 0.990 262 Y CA -1.152 57.070 58.100 0.203 0.000 1.033 262 Y CB 2.343 40.911 38.460 0.180 0.000 1.259 262 Y HN 0.619 nan 8.280 nan 0.000 0.461 263 V N 4.514 124.701 119.914 0.455 0.000 2.525 263 V HA 0.475 4.594 4.120 -0.001 0.000 0.299 263 V C -0.600 175.748 176.094 0.424 0.000 1.034 263 V CA -0.745 61.809 62.300 0.425 0.000 0.863 263 V CB 1.519 33.520 31.823 0.297 0.000 0.999 263 V HN 0.746 nan 8.190 nan 0.000 0.423 264 M N 7.633 127.454 119.600 0.368 0.000 2.393 264 M HA 0.523 5.003 4.480 -0.001 0.000 0.316 264 M C -2.776 173.590 176.300 0.110 0.000 1.087 264 M CA -1.827 53.527 55.300 0.090 0.000 0.937 264 M CB 2.932 35.564 32.600 0.053 0.000 1.668 264 M HN 0.320 nan 8.290 nan 0.000 0.438 265 P HA 0.070 nan 4.420 nan 0.000 0.275 265 P C -0.917 175.940 177.300 -0.737 0.000 1.227 265 P CA -0.283 62.525 63.100 -0.487 0.000 0.781 265 P CB 0.479 31.971 31.700 -0.347 0.000 0.906 266 N N 2.705 120.911 118.700 -0.825 0.000 2.971 266 N HA 0.007 4.746 4.740 -0.001 0.000 0.294 266 N C -0.184 174.937 175.510 -0.648 0.000 1.210 266 N CA 0.082 52.552 53.050 -0.968 0.000 1.157 266 N CB -0.436 37.755 38.487 -0.493 0.000 1.450 266 N HN 0.434 nan 8.380 nan 0.000 0.527 267 Q N -1.213 118.193 119.800 -0.657 0.000 2.648 267 Q HA 0.332 4.672 4.340 -0.001 0.000 0.300 267 Q C -1.179 174.745 176.000 -0.127 0.000 0.954 267 Q CA -1.001 54.639 55.803 -0.271 0.000 0.757 267 Q CB 0.553 29.182 28.738 -0.182 0.000 1.482 267 Q HN -0.120 nan 8.270 nan 0.000 0.437 268 V N 2.020 121.923 119.914 -0.018 0.000 2.458 268 V HA 0.070 4.190 4.120 -0.001 0.000 0.287 268 V C 0.041 176.189 176.094 0.089 0.000 1.009 268 V CA 0.713 63.049 62.300 0.059 0.000 1.091 268 V CB -0.536 31.313 31.823 0.043 0.000 0.960 268 V HN 0.480 nan 8.190 nan 0.000 0.476 269 I N 4.080 124.745 120.570 0.158 0.000 2.441 269 I HA 0.280 4.450 4.170 -0.001 0.000 0.295 269 I C 0.676 176.895 176.117 0.169 0.000 0.994 269 I CA -0.220 61.200 61.300 0.199 0.000 1.144 269 I CB 1.879 40.052 38.000 0.287 0.000 1.314 269 I HN 0.575 nan 8.210 nan 0.000 0.445 270 S N 3.577 119.368 115.700 0.152 0.000 2.558 270 S HA -0.008 4.461 4.470 -0.001 0.000 0.293 270 S C 1.190 175.861 174.600 0.118 0.000 1.292 270 S CA -0.202 58.067 58.200 0.114 0.000 1.063 270 S CB 0.218 63.475 63.200 0.094 0.000 0.831 270 S HN 0.573 nan 8.310 nan 0.000 0.499 271 N N 2.728 121.480 118.700 0.086 0.000 2.453 271 N HA -0.075 4.664 4.740 -0.001 0.000 0.183 271 N C 0.901 176.450 175.510 0.065 0.000 1.041 271 N CA 0.988 54.082 53.050 0.073 0.000 0.900 271 N CB -0.181 38.336 38.487 0.050 0.000 0.961 271 N HN 0.775 nan 8.380 nan 0.000 0.443 272 D N -1.201 119.236 120.400 0.062 0.000 2.339 272 D HA -0.007 4.633 4.640 -0.001 0.000 0.217 272 D C -0.167 176.166 176.300 0.055 0.000 1.050 272 D CA 0.088 54.117 54.000 0.048 0.000 0.856 272 D CB -0.709 40.112 40.800 0.034 0.000 0.922 272 D HN -0.190 nan 8.370 nan 0.000 0.518 273 T N 3.437 118.044 114.554 0.088 0.000 2.752 273 T HA 0.307 4.657 4.350 -0.001 0.000 0.295 273 T C -2.343 172.423 174.700 0.110 0.000 0.923 273 T CA -0.937 61.220 62.100 0.094 0.000 1.112 273 T CB 1.182 70.153 68.868 0.172 0.000 0.884 273 T HN 0.100 nan 8.240 nan 0.000 0.525 274 P HA 0.236 nan 4.420 nan 0.000 0.275 274 P C 1.260 178.623 177.300 0.104 0.000 1.228 274 P CA -0.641 62.490 63.100 0.051 0.000 0.786 274 P CB 0.427 32.134 31.700 0.012 0.000 0.927 275 I N -0.157 120.494 120.570 0.134 0.000 2.614 275 I HA -0.197 3.973 4.170 -0.001 0.000 0.258 275 I C 1.677 177.987 176.117 0.323 0.000 1.189 275 I CA 1.571 63.034 61.300 0.271 0.000 1.462 275 I CB -0.901 37.082 38.000 -0.029 0.000 1.092 275 I HN 0.256 nan 8.210 nan 0.000 0.442 276 S N 1.480 117.273 115.700 0.156 0.000 2.400 276 S HA -0.136 4.334 4.470 -0.001 0.000 0.232 276 S C 1.903 176.528 174.600 0.041 0.000 1.025 276 S CA 1.347 59.620 58.200 0.123 0.000 0.993 276 S CB -1.240 61.984 63.200 0.041 0.000 0.808 276 S HN 0.394 nan 8.310 nan 0.000 0.478 277 V N 0.492 120.353 119.914 -0.087 0.000 2.720 277 V HA -0.057 4.063 4.120 -0.001 0.000 0.256 277 V C 1.576 177.493 176.094 -0.295 0.000 1.082 277 V CA 1.454 63.587 62.300 -0.279 0.000 1.101 277 V CB -0.986 30.536 31.823 -0.501 0.000 0.693 277 V HN 0.561 nan 8.190 nan 0.000 0.479 278 F N -0.722 119.331 119.950 0.171 0.000 2.693 278 F HA 0.268 4.795 4.527 -0.001 0.000 0.303 278 F C 1.269 177.170 175.800 0.169 0.000 1.097 278 F CA -0.491 57.642 58.000 0.221 0.000 1.330 278 F CB -0.370 38.820 39.000 0.317 0.000 1.067 278 F HN 0.152 nan 8.300 nan 0.000 0.565 279 Q N 1.368 121.247 119.800 0.132 0.000 2.311 279 Q HA 0.390 4.730 4.340 -0.001 0.000 0.272 279 Q C -0.366 175.612 176.000 -0.036 0.000 1.012 279 Q CA -0.178 55.543 55.803 -0.137 0.000 0.891 279 Q CB 1.430 30.027 28.738 -0.235 0.000 1.201 279 Q HN 0.173 nan 8.270 nan 0.000 0.391 280 V N 0.333 120.218 119.914 -0.049 0.000 3.007 280 V HA 0.590 4.710 4.120 -0.001 0.000 0.311 280 V C -2.762 173.317 176.094 -0.026 0.000 1.120 280 V CA -3.129 59.171 62.300 -0.001 0.000 0.980 280 V CB 1.626 33.482 31.823 0.056 0.000 1.033 280 V HN 0.574 nan 8.190 nan 0.000 0.429 281 P HA 0.198 nan 4.420 nan 0.000 0.264 281 P C -2.012 175.292 177.300 0.007 0.000 1.193 281 P CA -0.886 62.208 63.100 -0.010 0.000 0.763 281 P CB 0.266 31.965 31.700 -0.002 0.000 0.810 282 P HA -0.192 nan 4.420 nan 0.000 0.218 282 P C 0.992 178.346 177.300 0.089 0.000 1.148 282 P CA 1.676 64.805 63.100 0.049 0.000 0.822 282 P CB 0.101 31.836 31.700 0.058 0.000 0.784 283 E N 0.177 120.410 120.200 0.056 0.000 2.204 283 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 283 E C 2.239 178.863 176.600 0.039 0.000 0.989 283 E CA 1.491 57.919 56.400 0.047 0.000 0.824 283 E CB -0.273 29.441 29.700 0.023 0.000 0.756 283 E HN 0.394 nan 8.360 nan 0.000 0.477 284 S N 0.367 116.088 115.700 0.035 0.000 2.406 284 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 284 S C 2.205 176.830 174.600 0.042 0.000 1.020 284 S CA 0.675 58.893 58.200 0.030 0.000 0.965 284 S CB -0.353 62.862 63.200 0.024 0.000 0.798 284 S HN 0.038 nan 8.310 nan 0.000 0.488 285 V N 2.376 122.325 119.914 0.058 0.000 2.343 285 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 285 V C 2.756 178.919 176.094 0.115 0.000 1.051 285 V CA 2.112 64.448 62.300 0.060 0.000 1.036 285 V CB -0.980 30.833 31.823 -0.017 0.000 0.654 285 V HN 0.527 nan 8.190 nan 0.000 0.451 286 E N -0.029 120.261 120.200 0.150 0.000 2.058 286 E HA -0.259 4.091 4.350 -0.001 0.000 0.194 286 E C 2.481 179.068 176.600 -0.022 0.000 0.997 286 E CA 1.397 57.806 56.400 0.015 0.000 0.801 286 E CB -0.214 29.476 29.700 -0.017 0.000 0.746 286 E HN 0.430 nan 8.360 nan 0.000 0.450 287 R N 0.348 120.851 120.500 0.006 0.000 2.081 287 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 287 R C 2.436 178.747 176.300 0.018 0.000 1.131 287 R CA 1.486 57.588 56.100 0.003 0.000 0.960 287 R CB -0.004 30.300 30.300 0.007 0.000 0.856 287 R HN 0.017 nan 8.270 nan 0.000 0.436 288 S N -0.174 115.546 115.700 0.034 0.000 2.406 288 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 288 S C 1.727 176.382 174.600 0.092 0.000 1.020 288 S CA 1.066 59.299 58.200 0.054 0.000 0.965 288 S CB 0.159 63.386 63.200 0.045 0.000 0.798 288 S HN 0.501 nan 8.310 nan 0.000 0.488 289 A N 0.361 123.238 122.820 0.094 0.000 2.081 289 A HA 0.477 4.796 4.320 -0.001 0.000 0.214 289 A C 1.628 179.277 177.584 0.108 0.000 1.158 289 A CA 0.822 52.955 52.037 0.161 0.000 0.724 289 A CB -0.737 18.384 19.000 0.201 0.000 0.826 289 A HN 0.912 nan 8.150 nan 0.000 0.463 290 G N -1.025 107.788 108.800 0.022 0.000 2.198 290 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.257 290 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.257 290 G C -0.173 174.680 174.900 -0.078 0.000 1.042 290 G CA 0.623 45.715 45.100 -0.013 0.000 0.791 290 G HN 0.548 nan 8.290 nan 0.000 0.502 291 L N -1.357 119.743 121.223 -0.204 0.000 2.393 291 L HA 0.728 5.068 4.340 -0.001 0.000 0.260 291 L C 0.047 176.532 176.870 -0.642 0.000 1.002 291 L CA -1.223 53.369 54.840 -0.413 0.000 0.818 291 L CB 2.167 43.897 42.059 -0.549 0.000 1.369 291 L HN 0.021 nan 8.230 nan 0.000 0.412 292 L N 1.679 122.547 121.223 -0.593 0.000 2.325 292 L HA 0.527 4.866 4.340 -0.001 0.000 0.281 292 L C -1.138 175.404 176.870 -0.547 0.000 1.004 292 L CA -0.315 54.224 54.840 -0.501 0.000 0.823 292 L CB 1.349 43.276 42.059 -0.220 0.000 1.236 292 L HN 0.275 nan 8.230 nan 0.000 0.415 293 F N 2.495 122.427 119.950 -0.030 0.000 2.399 293 F HA 0.439 4.966 4.527 -0.000 0.000 0.334 293 F C 0.358 176.229 175.800 0.118 0.000 1.097 293 F CA -0.879 57.111 58.000 -0.016 0.000 1.076 293 F CB 0.626 39.693 39.000 0.111 0.000 1.162 293 F HN 0.291 nan 8.300 nan 0.000 0.495 294 F N 0.517 120.597 119.950 0.218 0.000 3.027 294 F HA -0.290 4.236 4.527 -0.001 0.000 0.276 294 F C 1.330 177.150 175.800 0.033 0.000 0.967 294 F CA 0.523 58.584 58.000 0.101 0.000 0.929 294 F CB -1.759 37.244 39.000 0.006 0.000 0.873 294 F HN 0.579 nan 8.300 nan 0.000 0.787 295 D N -0.631 119.825 120.400 0.092 0.000 2.265 295 D HA -0.214 4.426 4.640 -0.001 0.000 0.208 295 D C 1.650 177.989 176.300 0.065 0.000 0.977 295 D CA 1.569 55.598 54.000 0.049 0.000 0.871 295 D CB -0.059 40.736 40.800 -0.008 0.000 0.925 295 D HN 0.482 nan 8.370 nan 0.000 0.485 296 Q N -0.168 119.696 119.800 0.108 0.000 2.378 296 Q HA 0.154 4.494 4.340 -0.001 0.000 0.205 296 Q C 0.583 176.656 176.000 0.123 0.000 0.954 296 Q CA 0.313 56.188 55.803 0.121 0.000 0.901 296 Q CB 0.349 29.180 28.738 0.156 0.000 0.981 296 Q HN 0.508 nan 8.270 nan 0.000 0.483 297 I N 2.175 122.806 120.570 0.101 0.000 2.315 297 I HA 0.095 4.265 4.170 -0.001 0.000 0.291 297 I C 0.339 176.459 176.117 0.005 0.000 1.006 297 I CA -0.823 60.485 61.300 0.013 0.000 1.265 297 I CB 0.671 38.602 38.000 -0.116 0.000 1.387 297 I HN -0.131 nan 8.210 nan 0.000 0.475 298 N N 6.080 124.777 118.700 -0.005 0.000 2.468 298 N HA 0.049 4.789 4.740 -0.001 0.000 0.265 298 N C 1.026 176.517 175.510 -0.032 0.000 1.199 298 N CA 0.131 53.174 53.050 -0.012 0.000 0.928 298 N CB 0.834 39.315 38.487 -0.011 0.000 1.059 298 N HN 0.376 nan 8.380 nan 0.000 0.467 299 R N 3.110 123.594 120.500 -0.027 0.000 2.241 299 R HA -0.062 4.278 4.340 -0.001 0.000 0.224 299 R C 0.793 177.065 176.300 -0.046 0.000 1.101 299 R CA 0.822 56.897 56.100 -0.041 0.000 0.995 299 R CB 0.003 30.288 30.300 -0.025 0.000 0.870 299 R HN 0.652 nan 8.270 nan 0.000 0.463 300 K N 0.423 120.802 120.400 -0.036 0.000 2.432 300 K HA -0.073 4.247 4.320 -0.001 0.000 0.196 300 K C 1.366 177.941 176.600 -0.042 0.000 1.038 300 K CA 0.653 56.919 56.287 -0.034 0.000 0.986 300 K CB 0.183 32.669 32.500 -0.024 0.000 0.782 300 K HN 0.222 nan 8.250 nan 0.000 0.485 301 Q N 0.295 120.064 119.800 -0.052 0.000 2.247 301 Q HA 0.204 4.544 4.340 -0.001 0.000 0.211 301 Q C -0.163 175.779 176.000 -0.096 0.000 0.861 301 Q CA -0.256 55.511 55.803 -0.060 0.000 0.949 301 Q CB 0.549 29.260 28.738 -0.044 0.000 1.115 301 Q HN 0.198 nan 8.270 nan 0.000 0.507 302 L N -0.288 120.865 121.223 -0.116 0.000 2.464 302 L HA 0.070 4.409 4.340 -0.001 0.000 0.264 302 L C 1.238 178.006 176.870 -0.171 0.000 1.199 302 L CA 0.179 54.917 54.840 -0.170 0.000 0.818 302 L CB 0.867 42.828 42.059 -0.163 0.000 1.102 302 L HN 0.068 nan 8.230 nan 0.000 0.473 303 T N -1.253 113.138 114.554 -0.271 0.000 2.953 303 T HA 0.031 4.381 4.350 -0.001 0.000 0.247 303 T C 0.455 175.071 174.700 -0.141 0.000 1.029 303 T CA 0.908 62.863 62.100 -0.241 0.000 1.144 303 T CB 0.205 68.835 68.868 -0.396 0.000 0.870 303 T HN 0.817 nan 8.240 nan 0.000 0.446 304 T N -0.137 114.334 114.554 -0.138 0.000 2.903 304 T HA 0.750 5.100 4.350 -0.001 0.000 0.299 304 T C -1.162 173.528 174.700 -0.017 0.000 1.093 304 T CA -0.893 61.212 62.100 0.007 0.000 1.002 304 T CB 1.728 70.698 68.868 0.170 0.000 1.127 304 T HN 0.106 nan 8.240 nan 0.000 0.488 305 I N 2.245 122.808 120.570 -0.012 0.000 2.478 305 I HA 0.372 4.542 4.170 -0.001 0.000 0.287 305 I C -0.306 175.796 176.117 -0.025 0.000 1.042 305 I CA -1.019 60.260 61.300 -0.034 0.000 1.067 305 I CB 1.663 39.634 38.000 -0.048 0.000 1.233 305 I HN 0.743 nan 8.210 nan 0.000 0.431 306 N N 5.005 123.683 118.700 -0.036 0.000 2.714 306 N HA -0.203 4.536 4.740 -0.001 0.000 0.252 306 N C 0.958 176.467 175.510 -0.002 0.000 1.014 306 N CA 1.386 54.405 53.050 -0.052 0.000 0.735 306 N CB -0.732 37.688 38.487 -0.112 0.000 0.924 306 N HN 1.197 nan 8.380 nan 0.000 0.540 307 G N -0.961 107.866 108.800 0.045 0.000 2.155 307 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.257 307 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.257 307 G C -0.023 174.904 174.900 0.045 0.000 0.983 307 G CA 0.890 46.027 45.100 0.061 0.000 0.676 307 G HN 0.660 nan 8.290 nan 0.000 0.528 308 K N 0.626 121.045 120.400 0.031 0.000 2.323 308 K HA 0.455 4.774 4.320 -0.001 0.000 0.259 308 K C 0.311 176.921 176.600 0.017 0.000 0.947 308 K CA -0.895 55.402 56.287 0.018 0.000 0.819 308 K CB 0.747 33.248 32.500 0.001 0.000 1.109 308 K HN 0.148 nan 8.250 nan 0.000 0.429 309 K N 2.248 122.660 120.400 0.019 0.000 2.451 309 K HA 0.071 4.390 4.320 -0.001 0.000 0.280 309 K C -0.239 176.357 176.600 -0.006 0.000 1.020 309 K CA -0.289 56.005 56.287 0.011 0.000 1.008 309 K CB 0.839 33.348 32.500 0.015 0.000 0.917 309 K HN 0.264 nan 8.250 nan 0.000 0.478 310 V N 2.926 122.828 119.914 -0.020 0.000 2.607 310 V HA 0.209 4.328 4.120 -0.001 0.000 0.289 310 V C 0.784 176.865 176.094 -0.022 0.000 1.053 310 V CA -0.637 61.647 62.300 -0.028 0.000 0.996 310 V CB 1.253 33.048 31.823 -0.046 0.000 0.995 310 V HN 0.964 nan 8.190 nan 0.000 0.476 311 A N 0.000 122.809 122.820 -0.018 0.000 2.254 311 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 311 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 311 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 311 A HN 0.000 nan 8.150 nan 0.000 0.486