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 3nif_1_E DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYVHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANGYTKY DPKFQGKATI TADTSSNTAY LQLSSLTSED TAVYYcVRPL DATA SEQUENCE YDYYAMDYWG QGTSVTVSSA KTTAPSVYPL APVCXXTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.570 176.600 -0.050 0.000 1.382 1 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.017 0.000 0.812 2 V N 4.301 124.091 119.914 -0.207 0.000 2.479 2 V HA 0.178 4.298 4.120 -0.000 0.000 0.281 2 V C 0.131 176.045 176.094 -0.301 0.000 1.031 2 V CA 0.765 62.837 62.300 -0.379 0.000 1.038 2 V CB 1.004 32.188 31.823 -1.064 0.000 0.981 2 V HN 0.613 nan 8.190 nan 0.000 0.478 3 Q N 4.309 124.117 119.800 0.013 0.000 2.327 3 Q HA 0.507 4.847 4.340 -0.000 0.000 0.265 3 Q C -2.161 173.912 176.000 0.122 0.000 0.993 3 Q CA -0.842 54.976 55.803 0.024 0.000 0.885 3 Q CB 1.963 30.710 28.738 0.016 0.000 1.379 3 Q HN 0.610 nan 8.270 nan 0.000 0.408 4 L N 3.426 124.701 121.223 0.087 0.000 2.276 4 L HA 0.411 4.751 4.340 -0.000 0.000 0.286 4 L C -0.521 176.375 176.870 0.043 0.000 1.024 4 L CA -0.053 54.827 54.840 0.067 0.000 0.826 4 L CB 1.558 43.651 42.059 0.056 0.000 1.211 4 L HN 0.512 nan 8.230 nan 0.000 0.422 5 Q N 3.543 123.350 119.800 0.011 0.000 2.360 5 Q HA 0.402 4.742 4.340 -0.000 0.000 0.254 5 Q C -0.636 175.376 176.000 0.020 0.000 0.975 5 Q CA -0.347 55.466 55.803 0.017 0.000 0.912 5 Q CB 1.537 30.274 28.738 -0.002 0.000 1.212 5 Q HN 0.558 nan 8.270 nan 0.000 0.452 6 Q N 0.615 120.446 119.800 0.051 0.000 2.171 6 Q HA 0.387 4.727 4.340 -0.000 0.000 0.217 6 Q C 0.093 176.136 176.000 0.072 0.000 0.995 6 Q CA -0.638 55.214 55.803 0.082 0.000 0.979 6 Q CB 1.083 29.896 28.738 0.125 0.000 1.152 6 Q HN 0.676 nan 8.270 nan 0.000 0.525 7 S N -0.682 115.072 115.700 0.090 0.000 2.624 7 S HA 0.451 4.921 4.470 -0.000 0.000 0.263 7 S C 0.460 175.091 174.600 0.052 0.000 1.287 7 S CA -0.571 57.667 58.200 0.064 0.000 0.990 7 S CB 0.581 63.821 63.200 0.067 0.000 0.950 7 S HN 0.694 nan 8.310 nan 0.000 0.561 8 G N -0.375 108.446 108.800 0.035 0.000 2.651 8 G HA2 0.498 4.458 3.960 -0.000 0.000 0.260 8 G HA3 0.498 4.458 3.960 -0.000 0.000 0.260 8 G C 0.142 175.057 174.900 0.025 0.000 1.216 8 G CA -0.511 44.604 45.100 0.025 0.000 0.913 8 G HN 1.224 nan 8.290 nan 0.000 0.535 9 A N 0.259 123.090 122.820 0.018 0.000 2.520 9 A HA 0.462 4.782 4.320 -0.000 0.000 0.245 9 A C 0.312 177.905 177.584 0.014 0.000 1.072 9 A CA 0.116 52.164 52.037 0.019 0.000 0.761 9 A CB 0.177 19.182 19.000 0.009 0.000 1.004 9 A HN 0.529 nan 8.150 nan 0.000 0.499 10 E N 1.280 121.495 120.200 0.024 0.000 2.207 10 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 10 E C -1.506 175.117 176.600 0.039 0.000 0.927 10 E CA -0.578 55.834 56.400 0.021 0.000 0.799 10 E CB 1.832 31.538 29.700 0.009 0.000 1.172 10 E HN 0.457 nan 8.360 nan 0.000 0.404 11 L N 1.781 123.030 121.223 0.044 0.000 2.446 11 L HA 0.415 4.755 4.340 -0.000 0.000 0.268 11 L C -0.371 176.562 176.870 0.106 0.000 0.975 11 L CA -0.789 54.104 54.840 0.088 0.000 0.848 11 L CB 1.598 43.689 42.059 0.054 0.000 1.225 11 L HN 0.313 nan 8.230 nan 0.000 0.410 12 V N -0.776 119.204 119.914 0.111 0.000 3.130 12 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 12 V C -0.193 175.947 176.094 0.076 0.000 1.158 12 V CA -1.208 61.138 62.300 0.077 0.000 1.029 12 V CB 1.937 33.780 31.823 0.034 0.000 1.057 12 V HN 0.566 nan 8.190 nan 0.000 0.436 13 K N 1.710 122.137 120.400 0.045 0.000 2.180 13 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 13 K C -2.482 174.125 176.600 0.011 0.000 1.014 13 K CA -1.314 54.986 56.287 0.022 0.000 0.913 13 K CB 0.370 32.875 32.500 0.009 0.000 1.008 13 K HN 0.630 nan 8.250 nan 0.000 0.490 14 P HA 0.134 nan 4.420 nan 0.000 0.283 14 P C 0.075 177.369 177.300 -0.010 0.000 1.412 14 P CA 0.018 63.115 63.100 -0.005 0.000 0.912 14 P CB 0.852 32.543 31.700 -0.014 0.000 1.132 15 G N 2.426 111.221 108.800 -0.009 0.000 3.505 15 G HA2 0.019 3.979 3.960 -0.000 0.000 0.210 15 G HA3 0.019 3.979 3.960 -0.000 0.000 0.210 15 G C 0.399 175.288 174.900 -0.018 0.000 1.047 15 G CA 0.246 45.337 45.100 -0.014 0.000 0.884 15 G HN 0.712 nan 8.290 nan 0.000 0.434 16 A N 0.370 123.180 122.820 -0.017 0.000 2.398 16 A HA 0.836 5.156 4.320 -0.000 0.000 0.264 16 A C 0.650 178.215 177.584 -0.032 0.000 1.564 16 A CA 1.078 53.101 52.037 -0.023 0.000 0.828 16 A CB 0.145 19.134 19.000 -0.018 0.000 1.444 16 A HN 1.095 nan 8.150 nan 0.000 0.565 17 S N -2.724 112.951 115.700 -0.042 0.000 2.599 17 S HA 0.605 5.075 4.470 -0.000 0.000 0.287 17 S C -1.292 173.267 174.600 -0.068 0.000 1.105 17 S CA -0.396 57.768 58.200 -0.060 0.000 0.899 17 S CB 1.715 64.875 63.200 -0.068 0.000 1.100 17 S HN 1.242 nan 8.310 nan 0.000 0.482 18 V N 2.014 121.871 119.914 -0.095 0.000 2.760 18 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 18 V C -1.364 174.644 176.094 -0.144 0.000 1.077 18 V CA -0.641 61.597 62.300 -0.103 0.000 0.910 18 V CB 1.826 33.591 31.823 -0.098 0.000 1.008 18 V HN 0.827 nan 8.190 nan 0.000 0.424 19 K N 6.981 127.309 120.400 -0.119 0.000 2.404 19 K HA 0.567 4.887 4.320 -0.000 0.000 0.257 19 K C -1.008 175.548 176.600 -0.074 0.000 1.026 19 K CA -0.561 55.654 56.287 -0.121 0.000 0.951 19 K CB 0.849 33.281 32.500 -0.114 0.000 1.203 19 K HN 0.709 nan 8.250 nan 0.000 0.446 20 L N 2.437 123.566 121.223 -0.157 0.000 2.399 20 L HA 0.377 4.717 4.340 -0.000 0.000 0.266 20 L C 0.371 177.272 176.870 0.050 0.000 1.114 20 L CA -0.597 54.182 54.840 -0.102 0.000 0.804 20 L CB 1.476 43.378 42.059 -0.262 0.000 1.146 20 L HN 0.659 nan 8.230 nan 0.000 0.451 21 S N 0.073 115.876 115.700 0.172 0.000 2.568 21 S HA 0.562 5.032 4.470 -0.000 0.000 0.293 21 S C -0.931 173.801 174.600 0.219 0.000 1.089 21 S CA -0.847 57.455 58.200 0.170 0.000 0.945 21 S CB 1.938 65.199 63.200 0.102 0.000 1.077 21 S HN 0.711 nan 8.310 nan 0.000 0.485 22 c N 2.969 121.622 118.600 0.089 0.000 2.407 22 c HA 0.710 5.280 4.570 -0.000 0.000 0.328 22 c C -0.344 173.668 174.090 -0.130 0.000 1.137 22 c CA -0.050 56.269 56.329 -0.017 0.000 1.390 22 c CB -0.448 41.958 42.510 -0.174 0.000 1.989 22 c HN 0.948 nan 8.230 nan 0.000 0.432 23 T N 5.096 119.583 114.554 -0.112 0.000 2.767 23 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 23 T C 0.322 174.907 174.700 -0.192 0.000 0.973 23 T CA -0.119 61.887 62.100 -0.158 0.000 0.996 23 T CB 1.350 70.150 68.868 -0.114 0.000 0.927 23 T HN 1.023 nan 8.240 nan 0.000 0.456 24 A N 2.983 125.605 122.820 -0.330 0.000 2.409 24 A HA 0.569 4.889 4.320 -0.000 0.000 0.267 24 A C 0.527 177.799 177.584 -0.520 0.000 1.127 24 A CA -0.434 51.227 52.037 -0.626 0.000 0.795 24 A CB 0.292 18.549 19.000 -1.239 0.000 1.061 24 A HN 0.664 nan 8.150 nan 0.000 0.502 25 S N 1.601 117.099 115.700 -0.338 0.000 2.478 25 S HA 0.578 5.048 4.470 -0.000 0.000 0.312 25 S C 0.860 175.433 174.600 -0.044 0.000 1.094 25 S CA 0.516 58.616 58.200 -0.166 0.000 1.081 25 S CB 0.650 63.812 63.200 -0.063 0.000 1.007 25 S HN 2.398 nan 8.310 nan 0.000 0.475 26 G N 3.225 111.997 108.800 -0.048 0.000 2.157 26 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.248 26 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.248 26 G C -0.165 174.840 174.900 0.175 0.000 0.979 26 G CA 0.643 45.779 45.100 0.060 0.000 0.650 26 G HN 1.607 nan 8.290 nan 0.000 0.529 27 F N -1.806 118.094 119.950 -0.083 0.000 2.719 27 F HA 0.655 5.182 4.527 -0.000 0.000 0.309 27 F C -0.921 174.834 175.800 -0.076 0.000 1.138 27 F CA -2.013 55.939 58.000 -0.080 0.000 0.943 27 F CB 0.344 39.282 39.000 -0.102 0.000 1.304 27 F HN -0.070 nan 8.300 nan 0.000 0.445 28 N N 1.952 120.630 118.700 -0.036 0.000 2.514 28 N HA 0.212 4.952 4.740 -0.000 0.000 0.277 28 N C 0.762 176.217 175.510 -0.091 0.000 1.126 28 N CA -0.246 52.727 53.050 -0.129 0.000 0.978 28 N CB 2.060 40.524 38.487 -0.039 0.000 1.106 28 N HN 0.844 nan 8.380 nan 0.000 0.461 29 I N 2.935 123.388 120.570 -0.195 0.000 2.614 29 I HA -0.177 3.993 4.170 -0.000 0.000 0.258 29 I C 2.175 178.282 176.117 -0.017 0.000 1.189 29 I CA 1.337 62.569 61.300 -0.113 0.000 1.462 29 I CB -0.048 37.855 38.000 -0.162 0.000 1.092 29 I HN 0.538 nan 8.210 nan 0.000 0.442 30 K N 0.234 120.616 120.400 -0.029 0.000 2.280 30 K HA -0.196 4.124 4.320 -0.000 0.000 0.202 30 K C 1.564 178.138 176.600 -0.043 0.000 1.047 30 K CA 1.399 57.668 56.287 -0.031 0.000 0.942 30 K CB -0.090 32.392 32.500 -0.029 0.000 0.739 30 K HN 0.344 nan 8.250 nan 0.000 0.457 31 D N 0.554 120.952 120.400 -0.003 0.000 2.149 31 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 31 D C 1.139 177.338 176.300 -0.167 0.000 0.990 31 D CA 1.530 55.505 54.000 -0.041 0.000 0.839 31 D CB 0.058 40.883 40.800 0.042 0.000 0.948 31 D HN 0.459 nan 8.370 nan 0.000 0.460 32 T N -3.607 110.850 114.554 -0.161 0.000 2.838 32 T HA 0.399 4.749 4.350 -0.000 0.000 0.292 32 T C -0.310 174.256 174.700 -0.224 0.000 1.113 32 T CA -0.927 60.997 62.100 -0.294 0.000 1.008 32 T CB 0.910 69.650 68.868 -0.214 0.000 1.259 32 T HN -0.054 nan 8.240 nan 0.000 0.520 33 Y N 0.106 120.271 120.300 -0.225 0.000 2.497 33 Y HA 0.434 4.983 4.550 -0.000 0.000 0.334 33 Y C 0.363 176.109 175.900 -0.256 0.000 1.199 33 Y CA -0.625 57.326 58.100 -0.248 0.000 1.425 33 Y CB 0.742 39.028 38.460 -0.290 0.000 1.291 33 Y HN 0.352 nan 8.280 nan 0.000 0.562 34 V N 4.466 124.307 119.914 -0.121 0.000 2.384 34 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 34 V C -0.172 175.711 176.094 -0.352 0.000 1.020 34 V CA -0.906 61.271 62.300 -0.205 0.000 0.850 34 V CB 0.793 32.510 31.823 -0.177 0.000 0.987 34 V HN 0.732 nan 8.190 nan 0.000 0.436 35 H N 2.281 121.225 119.070 -0.210 0.000 2.525 35 H HA 0.407 4.963 4.556 -0.000 0.000 0.340 35 H C -1.370 173.721 175.328 -0.394 0.000 1.168 35 H CA -0.531 55.419 56.048 -0.164 0.000 1.247 35 H CB 1.968 31.759 29.762 0.048 0.000 1.568 35 H HN 0.586 nan 8.280 nan 0.000 0.536 36 W N 1.019 122.257 121.300 -0.103 0.000 2.632 36 W HA 0.463 5.123 4.660 -0.000 0.000 0.328 36 W C -0.785 175.666 176.519 -0.113 0.000 1.044 36 W CA -0.458 56.829 57.345 -0.096 0.000 1.225 36 W CB 1.679 31.062 29.460 -0.127 0.000 1.396 36 W HN 0.160 nan 8.180 nan 0.000 0.499 37 V N 3.177 123.280 119.914 0.314 0.000 2.789 37 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 37 V C -0.595 175.718 176.094 0.364 0.000 1.073 37 V CA -1.550 60.932 62.300 0.304 0.000 0.921 37 V CB 1.969 34.014 31.823 0.371 0.000 1.009 37 V HN 0.401 nan 8.190 nan 0.000 0.426 38 K N 3.123 123.648 120.400 0.210 0.000 2.292 38 K HA 0.589 4.909 4.320 -0.000 0.000 0.257 38 K C -1.022 175.627 176.600 0.082 0.000 0.940 38 K CA -0.548 55.728 56.287 -0.017 0.000 0.811 38 K CB 1.847 34.306 32.500 -0.068 0.000 1.120 38 K HN 0.788 nan 8.250 nan 0.000 0.428 39 Q N 4.282 124.099 119.800 0.028 0.000 2.325 39 Q HA 0.336 4.676 4.340 -0.000 0.000 0.270 39 Q C -1.308 174.709 176.000 0.028 0.000 1.020 39 Q CA -0.745 55.123 55.803 0.108 0.000 0.785 39 Q CB 1.500 30.397 28.738 0.266 0.000 1.259 39 Q HN 0.558 nan 8.270 nan 0.000 0.452 40 R N 3.557 124.086 120.500 0.048 0.000 2.740 40 R HA 0.341 4.681 4.340 -0.000 0.000 0.282 40 R C -1.907 174.426 176.300 0.055 0.000 0.969 40 R CA -1.968 54.159 56.100 0.045 0.000 0.918 40 R CB 1.402 31.731 30.300 0.049 0.000 1.175 40 R HN 0.458 nan 8.270 nan 0.000 0.464 41 P HA -0.222 nan 4.420 nan 0.000 0.215 41 P C 0.681 178.009 177.300 0.046 0.000 1.157 41 P CA 1.360 64.491 63.100 0.051 0.000 0.874 41 P CB 0.374 32.107 31.700 0.055 0.000 0.790 42 E N -1.047 119.181 120.200 0.047 0.000 2.075 42 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 42 E C 1.950 178.576 176.600 0.044 0.000 0.969 42 E CA 0.548 56.973 56.400 0.042 0.000 0.815 42 E CB -0.049 29.675 29.700 0.039 0.000 0.776 42 E HN 0.071 nan 8.360 nan 0.000 0.457 43 Q N -0.101 119.729 119.800 0.050 0.000 2.230 43 Q HA 0.140 4.480 4.340 -0.000 0.000 0.202 43 Q C 0.887 176.927 176.000 0.067 0.000 0.963 43 Q CA 0.853 56.690 55.803 0.058 0.000 0.866 43 Q CB 0.445 29.222 28.738 0.065 0.000 0.931 43 Q HN 0.408 nan 8.270 nan 0.000 0.452 44 G N -0.300 108.540 108.800 0.066 0.000 2.527 44 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.227 44 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.227 44 G C -0.934 174.024 174.900 0.096 0.000 1.291 44 G CA -0.565 44.576 45.100 0.068 0.000 0.904 44 G HN 0.146 nan 8.290 nan 0.000 0.577 45 L N 1.043 122.328 121.223 0.103 0.000 2.326 45 L HA 0.587 4.927 4.340 -0.000 0.000 0.278 45 L C 0.404 177.396 176.870 0.202 0.000 1.092 45 L CA -0.058 54.873 54.840 0.151 0.000 0.810 45 L CB 1.120 43.260 42.059 0.135 0.000 1.153 45 L HN 0.597 nan 8.230 nan 0.000 0.439 46 E N 2.484 122.837 120.200 0.255 0.000 2.265 46 E HA 0.097 4.447 4.350 -0.000 0.000 0.262 46 E C -1.561 175.243 176.600 0.341 0.000 0.889 46 E CA -0.693 55.907 56.400 0.334 0.000 0.789 46 E CB 1.726 31.675 29.700 0.416 0.000 1.221 46 E HN 0.409 nan 8.360 nan 0.000 0.414 47 W N 5.621 127.031 121.300 0.183 0.000 2.308 47 W HA 0.114 4.774 4.660 -0.000 0.000 0.324 47 W C 0.031 176.594 176.519 0.074 0.000 1.387 47 W CA 0.235 57.657 57.345 0.128 0.000 1.250 47 W CB 0.357 29.887 29.460 0.117 0.000 1.257 47 W HN 0.657 nan 8.180 nan 0.000 0.554 48 I N 4.748 124.944 120.570 -0.622 0.000 2.556 48 I HA 0.309 4.479 4.170 -0.000 0.000 0.251 48 I C 1.474 177.007 176.117 -0.972 0.000 1.105 48 I CA 0.912 61.662 61.300 -0.916 0.000 1.436 48 I CB -0.548 37.009 38.000 -0.738 0.000 1.139 48 I HN 0.567 nan 8.210 nan 0.000 0.438 49 G N 0.806 108.735 108.800 -1.450 0.000 2.320 49 G HA2 0.434 4.394 3.960 -0.000 0.000 0.296 49 G HA3 0.434 4.394 3.960 -0.000 0.000 0.296 49 G C -1.572 172.885 174.900 -0.738 0.000 1.306 49 G CA -0.760 43.504 45.100 -1.393 0.000 0.836 49 G HN 0.247 nan 8.290 nan 0.000 0.517 50 R N -1.170 119.093 120.500 -0.396 0.000 2.799 50 R HA 0.871 5.211 4.340 -0.000 0.000 0.270 50 R C -1.786 174.360 176.300 -0.257 0.000 1.010 50 R CA -0.950 54.989 56.100 -0.269 0.000 0.916 50 R CB 2.026 32.124 30.300 -0.336 0.000 1.228 50 R HN 0.881 nan 8.270 nan 0.000 0.469 51 I N 0.654 121.122 120.570 -0.170 0.000 2.894 51 I HA 0.318 4.488 4.170 -0.000 0.000 0.302 51 I C -1.676 174.492 176.117 0.085 0.000 1.188 51 I CA -0.833 60.445 61.300 -0.037 0.000 1.014 51 I CB 2.616 40.618 38.000 0.004 0.000 1.242 51 I HN 0.768 nan 8.210 nan 0.000 0.430 52 D N 7.270 127.763 120.400 0.155 0.000 2.472 52 D HA 0.394 5.034 4.640 -0.000 0.000 0.234 52 D C -2.098 174.235 176.300 0.055 0.000 1.088 52 D CA -2.307 51.783 54.000 0.151 0.000 0.882 52 D CB 1.886 42.819 40.800 0.222 0.000 1.037 52 D HN 0.167 nan 8.370 nan 0.000 0.520 53 P HA -0.042 nan 4.420 nan 0.000 0.225 53 P C 1.024 178.317 177.300 -0.012 0.000 1.148 53 P CA 0.666 63.765 63.100 -0.001 0.000 0.779 53 P CB 0.306 31.997 31.700 -0.016 0.000 0.780 54 A N 0.878 123.691 122.820 -0.013 0.000 1.933 54 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 54 A C 1.799 179.379 177.584 -0.007 0.000 1.175 54 A CA 2.324 54.354 52.037 -0.010 0.000 0.628 54 A CB -1.086 17.908 19.000 -0.011 0.000 0.814 54 A HN 0.368 nan 8.150 nan 0.000 0.444 55 N N -4.227 114.470 118.700 -0.004 0.000 2.266 55 N HA 0.316 5.056 4.740 -0.000 0.000 0.217 55 N C 0.934 176.310 175.510 -0.223 0.000 1.211 55 N CA 1.089 54.096 53.050 -0.072 0.000 0.881 55 N CB -0.009 38.506 38.487 0.046 0.000 1.153 55 N HN 0.831 nan 8.380 nan 0.000 0.489 56 G N -0.773 107.956 108.800 -0.117 0.000 2.141 56 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 56 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 56 G C -0.778 174.048 174.900 -0.124 0.000 0.982 56 G CA -0.026 45.005 45.100 -0.116 0.000 0.662 56 G HN 0.315 nan 8.290 nan 0.000 0.527 57 Y N 1.716 122.051 120.300 0.060 0.000 2.411 57 Y HA 0.496 5.046 4.550 -0.000 0.000 0.333 57 Y C 1.377 177.299 175.900 0.037 0.000 1.186 57 Y CA 0.514 58.652 58.100 0.063 0.000 1.381 57 Y CB 1.068 39.575 38.460 0.078 0.000 1.273 57 Y HN 0.349 nan 8.280 nan 0.000 0.546 58 T N 0.790 115.456 114.554 0.186 0.000 2.916 58 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 58 T C -0.980 173.685 174.700 -0.058 0.000 1.064 58 T CA -1.247 60.839 62.100 -0.025 0.000 1.011 58 T CB 2.155 70.974 68.868 -0.083 0.000 1.152 58 T HN 0.313 nan 8.240 nan 0.000 0.510 59 K N 1.152 121.397 120.400 -0.258 0.000 2.468 59 K HA 0.488 4.808 4.320 -0.000 0.000 0.252 59 K C -1.807 174.592 176.600 -0.335 0.000 0.932 59 K CA -0.518 55.714 56.287 -0.092 0.000 0.794 59 K CB 2.353 34.924 32.500 0.118 0.000 1.241 59 K HN 0.797 nan 8.250 nan 0.000 0.428 60 Y N -0.248 120.121 120.300 0.115 0.000 2.512 60 Y HA 0.175 4.725 4.550 -0.000 0.000 0.348 60 Y C 0.278 176.300 175.900 0.203 0.000 0.990 60 Y CA -0.980 57.128 58.100 0.013 0.000 1.033 60 Y CB 1.516 39.998 38.460 0.036 0.000 1.259 60 Y HN 0.490 nan 8.280 nan 0.000 0.461 61 D N 4.154 124.785 120.400 0.385 0.000 2.417 61 D HA 0.052 4.692 4.640 -0.000 0.000 0.250 61 D C -1.616 174.905 176.300 0.369 0.000 1.166 61 D CA -1.547 52.751 54.000 0.495 0.000 0.881 61 D CB 1.510 42.686 40.800 0.627 0.000 1.164 61 D HN 0.272 nan 8.370 nan 0.000 0.467 62 P HA -0.135 nan 4.420 nan 0.000 0.223 62 P C 0.794 178.133 177.300 0.064 0.000 1.144 62 P CA 0.969 64.156 63.100 0.145 0.000 0.783 62 P CB 0.336 32.102 31.700 0.111 0.000 0.771 63 K N -0.998 119.412 120.400 0.018 0.000 2.148 63 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 63 K C 1.345 177.752 176.600 -0.322 0.000 1.050 63 K CA 1.138 57.299 56.287 -0.210 0.000 0.942 63 K CB -0.385 31.876 32.500 -0.398 0.000 0.724 63 K HN 0.195 nan 8.250 nan 0.000 0.446 64 F N 0.714 120.690 119.950 0.044 0.000 2.693 64 F HA 0.141 4.668 4.527 -0.000 0.000 0.303 64 F C 0.563 176.312 175.800 -0.085 0.000 1.097 64 F CA -0.509 57.493 58.000 0.005 0.000 1.330 64 F CB 0.139 39.162 39.000 0.038 0.000 1.067 64 F HN -0.129 nan 8.300 nan 0.000 0.565 65 Q N 0.616 120.434 119.800 0.029 0.000 2.293 65 Q HA 0.446 4.786 4.340 -0.000 0.000 0.263 65 Q C 1.007 176.952 176.000 -0.092 0.000 1.002 65 Q CA 0.872 56.617 55.803 -0.098 0.000 0.910 65 Q CB 0.733 29.439 28.738 -0.054 0.000 1.185 65 Q HN 0.493 nan 8.270 nan 0.000 0.401 66 G N 3.571 112.288 108.800 -0.140 0.000 2.213 66 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.226 66 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.226 66 G C 0.750 175.605 174.900 -0.074 0.000 0.992 66 G CA 0.451 45.494 45.100 -0.095 0.000 0.632 66 G HN 0.594 nan 8.290 nan 0.000 0.511 67 K N 0.432 120.799 120.400 -0.055 0.000 2.214 67 K HA 0.702 5.021 4.320 -0.000 0.000 0.210 67 K C 1.435 178.004 176.600 -0.052 0.000 1.036 67 K CA 0.920 57.198 56.287 -0.016 0.000 0.958 67 K CB 0.176 32.721 32.500 0.074 0.000 0.973 67 K HN 0.703 nan 8.250 nan 0.000 0.466 68 A N 1.021 123.812 122.820 -0.048 0.000 2.309 68 A HA 0.441 4.761 4.320 -0.000 0.000 0.298 68 A C -0.956 176.537 177.584 -0.151 0.000 1.165 68 A CA -0.264 51.719 52.037 -0.089 0.000 0.821 68 A CB 0.999 19.977 19.000 -0.035 0.000 1.102 68 A HN 0.317 nan 8.150 nan 0.000 0.500 69 T N 3.258 117.765 114.554 -0.079 0.000 2.906 69 T HA 0.451 4.801 4.350 -0.000 0.000 0.302 69 T C -0.374 174.372 174.700 0.078 0.000 1.002 69 T CA 0.021 62.132 62.100 0.018 0.000 0.988 69 T CB 0.393 69.237 68.868 -0.039 0.000 0.972 69 T HN 0.468 nan 8.240 nan 0.000 0.447 70 I N 4.063 124.778 120.570 0.242 0.000 2.331 70 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 70 I C 0.840 177.041 176.117 0.141 0.000 0.998 70 I CA -0.407 60.969 61.300 0.127 0.000 1.267 70 I CB 1.257 39.316 38.000 0.100 0.000 1.386 70 I HN 0.670 nan 8.210 nan 0.000 0.476 71 T N 2.529 117.178 114.554 0.158 0.000 2.887 71 T HA 0.892 5.242 4.350 -0.000 0.000 0.292 71 T C -0.651 174.179 174.700 0.218 0.000 1.087 71 T CA -0.884 61.309 62.100 0.154 0.000 1.009 71 T CB 2.176 71.112 68.868 0.113 0.000 1.203 71 T HN 0.650 nan 8.240 nan 0.000 0.518 72 A N 0.316 123.234 122.820 0.164 0.000 2.430 72 A HA 0.849 5.169 4.320 -0.000 0.000 0.300 72 A C -1.451 176.225 177.584 0.154 0.000 1.124 72 A CA -0.662 51.456 52.037 0.136 0.000 0.766 72 A CB 1.759 20.792 19.000 0.055 0.000 1.328 72 A HN 0.916 nan 8.150 nan 0.000 0.424 73 D N -0.181 120.290 120.400 0.118 0.000 2.354 73 D HA 0.265 4.905 4.640 -0.000 0.000 0.230 73 D C 0.839 177.157 176.300 0.030 0.000 1.361 73 D CA 0.447 54.508 54.000 0.102 0.000 0.992 73 D CB 0.962 41.888 40.800 0.210 0.000 1.409 73 D HN 0.499 nan 8.370 nan 0.000 0.573 74 T N -0.579 113.978 114.554 0.005 0.000 2.995 74 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 74 T C 1.662 176.348 174.700 -0.023 0.000 1.091 74 T CA 1.045 63.132 62.100 -0.022 0.000 1.128 74 T CB 0.028 68.883 68.868 -0.022 0.000 0.891 74 T HN 0.141 nan 8.240 nan 0.000 0.492 75 S N 2.288 117.985 115.700 -0.006 0.000 2.368 75 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 75 S C 2.325 176.919 174.600 -0.011 0.000 1.029 75 S CA 1.424 59.620 58.200 -0.007 0.000 0.988 75 S CB -0.393 62.809 63.200 0.003 0.000 0.838 75 S HN 0.856 nan 8.310 nan 0.000 0.462 76 S N 0.647 116.349 115.700 0.004 0.000 2.556 76 S HA 0.197 4.667 4.470 -0.000 0.000 0.216 76 S C 0.496 175.063 174.600 -0.055 0.000 0.970 76 S CA 0.143 58.342 58.200 -0.001 0.000 0.912 76 S CB -0.434 62.803 63.200 0.062 0.000 0.790 76 S HN 0.385 nan 8.310 nan 0.000 0.504 77 N N 0.865 119.518 118.700 -0.078 0.000 2.725 77 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 77 N C -1.246 174.150 175.510 -0.190 0.000 1.031 77 N CA 1.214 54.178 53.050 -0.143 0.000 0.720 77 N CB -1.557 36.826 38.487 -0.173 0.000 0.930 77 N HN 0.549 nan 8.380 nan 0.000 0.543 78 T N -0.338 114.098 114.554 -0.197 0.000 2.993 78 T HA 0.745 5.095 4.350 -0.000 0.000 0.312 78 T C -0.612 173.820 174.700 -0.447 0.000 1.115 78 T CA 0.008 61.902 62.100 -0.343 0.000 1.027 78 T CB 1.664 70.272 68.868 -0.434 0.000 1.116 78 T HN 0.387 nan 8.240 nan 0.000 0.464 79 A N 2.707 125.313 122.820 -0.357 0.000 2.305 79 A HA 0.848 5.168 4.320 -0.000 0.000 0.322 79 A C -1.433 176.080 177.584 -0.119 0.000 1.187 79 A CA -0.486 51.454 52.037 -0.161 0.000 0.825 79 A CB 0.442 19.441 19.000 -0.003 0.000 1.164 79 A HN 0.767 nan 8.150 nan 0.000 0.498 80 Y N 0.360 120.810 120.300 0.249 0.000 2.587 80 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 80 Y C -0.299 175.525 175.900 -0.125 0.000 1.065 80 Y CA -1.033 57.128 58.100 0.102 0.000 1.126 80 Y CB 2.077 40.535 38.460 -0.002 0.000 1.279 80 Y HN 0.537 nan 8.280 nan 0.000 0.489 81 L N 2.475 123.486 121.223 -0.353 0.000 2.518 81 L HA 0.381 4.721 4.340 -0.000 0.000 0.262 81 L C -1.100 175.500 176.870 -0.451 0.000 0.982 81 L CA -0.534 53.874 54.840 -0.719 0.000 0.873 81 L CB 1.425 42.443 42.059 -1.735 0.000 1.198 81 L HN 0.690 nan 8.230 nan 0.000 0.427 82 Q N 4.473 124.115 119.800 -0.264 0.000 2.279 82 Q HA 0.535 4.875 4.340 -0.000 0.000 0.256 82 Q C -1.523 174.349 176.000 -0.213 0.000 0.937 82 Q CA -0.436 55.242 55.803 -0.208 0.000 0.933 82 Q CB 1.004 29.658 28.738 -0.141 0.000 1.189 82 Q HN 0.756 nan 8.270 nan 0.000 0.417 83 L N 2.887 123.981 121.223 -0.216 0.000 2.329 83 L HA 0.524 4.864 4.340 -0.000 0.000 0.279 83 L C -0.323 176.480 176.870 -0.112 0.000 1.014 83 L CA -0.592 54.145 54.840 -0.171 0.000 0.814 83 L CB 1.958 43.885 42.059 -0.221 0.000 1.257 83 L HN 0.693 nan 8.230 nan 0.000 0.424 84 S N 0.286 115.940 115.700 -0.077 0.000 2.599 84 S HA 0.535 5.005 4.470 -0.000 0.000 0.294 84 S C -0.079 174.499 174.600 -0.036 0.000 1.094 84 S CA -0.763 57.403 58.200 -0.058 0.000 0.931 84 S CB 1.748 64.912 63.200 -0.060 0.000 1.093 84 S HN 0.679 nan 8.310 nan 0.000 0.488 85 S N 0.720 116.402 115.700 -0.030 0.000 3.477 85 S HA -0.132 4.338 4.470 -0.000 0.000 0.426 85 S C -0.163 174.432 174.600 -0.009 0.000 0.874 85 S CA -0.101 58.087 58.200 -0.020 0.000 1.341 85 S CB -1.902 61.286 63.200 -0.020 0.000 0.917 85 S HN 0.649 nan 8.310 nan 0.000 0.607 86 L N 3.533 124.752 121.223 -0.006 0.000 2.395 86 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 86 L C 1.116 177.995 176.870 0.015 0.000 1.133 86 L CA -0.152 54.693 54.840 0.009 0.000 0.812 86 L CB 1.331 43.395 42.059 0.009 0.000 1.125 86 L HN 0.698 nan 8.230 nan 0.000 0.452 87 T N -3.112 111.461 114.554 0.031 0.000 2.888 87 T HA 0.238 4.588 4.350 -0.000 0.000 0.288 87 T C 0.881 175.607 174.700 0.044 0.000 1.063 87 T CA -0.151 61.965 62.100 0.028 0.000 1.010 87 T CB 1.586 70.468 68.868 0.024 0.000 1.214 87 T HN 0.592 nan 8.240 nan 0.000 0.533 88 S N -0.207 115.513 115.700 0.033 0.000 2.423 88 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 88 S C 1.442 176.079 174.600 0.062 0.000 1.014 88 S CA 0.935 59.160 58.200 0.042 0.000 0.965 88 S CB -0.784 62.427 63.200 0.018 0.000 0.785 88 S HN 0.789 nan 8.310 nan 0.000 0.495 89 E N 1.344 121.578 120.200 0.057 0.000 2.338 89 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 89 E C 0.798 177.464 176.600 0.111 0.000 1.007 89 E CA 0.988 57.429 56.400 0.069 0.000 0.849 89 E CB -0.122 29.607 29.700 0.049 0.000 0.774 89 E HN 0.581 nan 8.360 nan 0.000 0.506 90 D N 0.345 120.824 120.400 0.132 0.000 2.340 90 D HA -0.025 4.614 4.640 -0.000 0.000 0.220 90 D C -0.025 176.423 176.300 0.246 0.000 1.039 90 D CA 0.456 54.585 54.000 0.215 0.000 0.866 90 D CB 0.153 41.062 40.800 0.182 0.000 0.913 90 D HN -0.036 nan 8.370 nan 0.000 0.523 91 T N 1.642 116.297 114.554 0.167 0.000 2.750 91 T HA 0.448 4.798 4.350 -0.000 0.000 0.286 91 T C 0.222 174.996 174.700 0.123 0.000 0.911 91 T CA -0.057 62.140 62.100 0.162 0.000 1.130 91 T CB 0.569 69.515 68.868 0.131 0.000 0.873 91 T HN 0.113 nan 8.240 nan 0.000 0.536 92 A N 3.305 126.197 122.820 0.119 0.000 2.536 92 A HA 0.724 5.044 4.320 -0.000 0.000 0.293 92 A C -1.171 176.359 177.584 -0.091 0.000 1.119 92 A CA -0.764 51.232 52.037 -0.068 0.000 0.654 92 A CB 1.010 19.829 19.000 -0.301 0.000 1.291 92 A HN 0.491 nan 8.150 nan 0.000 0.439 93 V N 0.920 120.732 119.914 -0.168 0.000 2.394 93 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 93 V C -1.267 174.627 176.094 -0.333 0.000 1.031 93 V CA -0.111 62.094 62.300 -0.159 0.000 0.881 93 V CB 0.459 32.221 31.823 -0.101 0.000 0.982 93 V HN 0.639 nan 8.190 nan 0.000 0.451 94 Y N 4.129 124.332 120.300 -0.161 0.000 2.352 94 Y HA 0.648 5.198 4.550 -0.000 0.000 0.339 94 Y C -0.381 175.483 175.900 -0.060 0.000 0.992 94 Y CA -0.616 57.488 58.100 0.008 0.000 1.100 94 Y CB 1.493 40.010 38.460 0.095 0.000 1.192 94 Y HN 0.535 nan 8.280 nan 0.000 0.458 95 Y N 1.473 122.058 120.300 0.474 0.000 2.468 95 Y HA 0.551 5.101 4.550 -0.000 0.000 0.342 95 Y C 0.026 175.908 175.900 -0.030 0.000 1.021 95 Y CA -1.382 56.900 58.100 0.303 0.000 1.079 95 Y CB 1.419 40.149 38.460 0.450 0.000 1.226 95 Y HN 0.714 nan 8.280 nan 0.000 0.460 96 c N 1.282 119.711 118.600 -0.286 0.000 2.358 96 c HA 0.982 5.552 4.570 -0.000 0.000 0.342 96 c C -0.443 173.349 174.090 -0.497 0.000 1.234 96 c CA -0.889 54.944 56.329 -0.827 0.000 1.969 96 c CB 0.076 41.854 42.510 -1.220 0.000 2.346 96 c HN 0.598 nan 8.230 nan 0.000 0.525 97 V N 3.151 122.738 119.914 -0.545 0.000 2.962 97 V HA 0.863 4.983 4.120 -0.000 0.000 0.313 97 V C -0.316 175.637 176.094 -0.235 0.000 1.099 97 V CA -0.648 61.295 62.300 -0.594 0.000 0.971 97 V CB 1.977 33.171 31.823 -1.048 0.000 1.028 97 V HN 1.162 nan 8.190 nan 0.000 0.430 98 R N 2.301 122.704 120.500 -0.162 0.000 2.710 98 R HA 0.702 5.042 4.340 -0.000 0.000 0.270 98 R C -3.264 173.025 176.300 -0.018 0.000 1.021 98 R CA -1.706 54.385 56.100 -0.015 0.000 0.889 98 R CB 2.098 32.376 30.300 -0.037 0.000 1.243 98 R HN 0.442 nan 8.270 nan 0.000 0.464 99 P HA 0.031 nan 4.420 nan 0.000 0.274 99 P C -0.202 177.056 177.300 -0.071 0.000 1.246 99 P CA -0.642 62.433 63.100 -0.041 0.000 0.795 99 P CB 0.962 32.664 31.700 0.003 0.000 1.006 100 L N 1.969 123.067 121.223 -0.207 0.000 2.004 100 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 100 L C 1.766 178.480 176.870 -0.260 0.000 1.089 100 L CA 2.154 56.792 54.840 -0.335 0.000 0.756 100 L CB -1.246 40.409 42.059 -0.674 0.000 0.900 100 L HN 0.264 nan 8.230 nan 0.000 0.440 101 Y N -1.568 118.733 120.300 0.001 0.000 2.569 101 Y HA 0.262 4.812 4.550 -0.000 0.000 0.278 101 Y C 0.580 176.531 175.900 0.086 0.000 1.130 101 Y CA -0.593 57.529 58.100 0.036 0.000 1.280 101 Y CB -0.830 37.650 38.460 0.033 0.000 1.379 101 Y HN 0.111 nan 8.280 nan 0.000 0.508 102 D N 0.625 121.181 120.400 0.259 0.000 2.451 102 D HA -0.136 4.504 4.640 -0.000 0.000 0.254 102 D C 0.709 177.156 176.300 0.246 0.000 1.204 102 D CA 0.453 54.599 54.000 0.243 0.000 0.896 102 D CB 0.316 41.231 40.800 0.192 0.000 1.136 102 D HN 0.119 nan 8.370 nan 0.000 0.499 103 Y N 3.269 123.575 120.300 0.011 0.000 2.181 103 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 103 Y C 1.352 177.163 175.900 -0.149 0.000 1.179 103 Y CA 1.487 59.475 58.100 -0.187 0.000 1.179 103 Y CB -0.451 37.730 38.460 -0.465 0.000 0.973 103 Y HN 0.594 nan 8.280 nan 0.000 0.519 104 Y N -1.518 118.968 120.300 0.310 0.000 2.457 104 Y HA 0.451 5.001 4.550 -0.000 0.000 0.263 104 Y C 1.323 177.279 175.900 0.093 0.000 1.164 104 Y CA -0.211 58.025 58.100 0.226 0.000 1.274 104 Y CB -0.375 38.171 38.460 0.143 0.000 1.097 104 Y HN -0.056 nan 8.280 nan 0.000 0.523 105 A N 0.562 123.489 122.820 0.178 0.000 2.259 105 A HA 0.564 4.884 4.320 -0.000 0.000 0.278 105 A C 0.245 177.812 177.584 -0.028 0.000 1.107 105 A CA -0.256 51.817 52.037 0.060 0.000 0.828 105 A CB 0.345 19.374 19.000 0.049 0.000 1.111 105 A HN 0.177 nan 8.150 nan 0.000 0.498 106 M N 1.369 120.941 119.600 -0.047 0.000 2.389 106 M HA 0.205 4.685 4.480 -0.000 0.000 0.206 106 M C -1.067 175.284 176.300 0.086 0.000 0.976 106 M CA -0.182 55.070 55.300 -0.081 0.000 0.648 106 M CB 0.519 33.086 32.600 -0.055 0.000 1.474 106 M HN 0.723 nan 8.290 nan 0.000 0.398 107 D N 0.080 120.457 120.400 -0.039 0.000 2.431 107 D HA 0.100 4.740 4.640 -0.000 0.000 0.227 107 D C -0.263 175.989 176.300 -0.080 0.000 1.030 107 D CA 1.039 54.975 54.000 -0.107 0.000 0.897 107 D CB 0.669 41.247 40.800 -0.370 0.000 1.058 107 D HN 0.249 nan 8.370 nan 0.000 0.500 108 Y N -0.348 119.973 120.300 0.034 0.000 2.335 108 Y HA 0.365 4.915 4.550 -0.000 0.000 0.338 108 Y C -0.641 175.259 175.900 0.000 0.000 0.977 108 Y CA -1.081 57.049 58.100 0.049 0.000 1.114 108 Y CB 0.999 39.396 38.460 -0.105 0.000 1.182 108 Y HN -0.233 nan 8.280 nan 0.000 0.463 109 W N 1.378 122.753 121.300 0.124 0.000 2.819 109 W HA 0.668 5.328 4.660 -0.000 0.000 0.337 109 W C 0.381 176.962 176.519 0.104 0.000 1.077 109 W CA -1.286 56.101 57.345 0.070 0.000 1.226 109 W CB 1.585 31.037 29.460 -0.012 0.000 1.419 109 W HN 0.710 nan 8.180 nan 0.000 0.502 110 G N 1.581 110.563 108.800 0.305 0.000 2.651 110 G HA2 0.172 4.132 3.960 -0.000 0.000 0.260 110 G HA3 0.172 4.132 3.960 -0.000 0.000 0.260 110 G C 0.758 175.872 174.900 0.356 0.000 1.216 110 G CA -0.314 44.931 45.100 0.242 0.000 0.913 110 G HN 0.544 nan 8.290 nan 0.000 0.535 111 Q N -0.248 119.697 119.800 0.242 0.000 2.435 111 Q HA 0.215 4.555 4.340 -0.000 0.000 0.207 111 Q C 0.830 176.977 176.000 0.246 0.000 0.956 111 Q CA 1.052 56.997 55.803 0.237 0.000 0.917 111 Q CB -0.276 28.544 28.738 0.138 0.000 0.997 111 Q HN 1.854 nan 8.270 nan 0.000 0.497 112 G N 0.336 109.218 108.800 0.137 0.000 2.788 112 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 112 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 112 G C -0.923 173.925 174.900 -0.087 0.000 1.147 112 G CA -0.250 44.701 45.100 -0.248 0.000 0.755 112 G HN 0.164 nan 8.290 nan 0.000 0.634 113 T N 1.617 116.138 114.554 -0.055 0.000 2.809 113 T HA 0.574 4.924 4.350 -0.000 0.000 0.296 113 T C 0.518 175.259 174.700 0.068 0.000 1.015 113 T CA 0.269 62.395 62.100 0.044 0.000 0.954 113 T CB 1.457 70.388 68.868 0.106 0.000 0.950 113 T HN 1.151 nan 8.240 nan 0.000 0.450 114 S N 3.320 119.048 115.700 0.047 0.000 2.488 114 S HA 0.385 4.855 4.470 -0.000 0.000 0.278 114 S C -0.013 174.652 174.600 0.108 0.000 1.259 114 S CA -0.525 57.718 58.200 0.072 0.000 1.061 114 S CB -0.052 63.174 63.200 0.043 0.000 0.910 114 S HN 0.479 nan 8.310 nan 0.000 0.491 115 V N 5.442 125.465 119.914 0.180 0.000 2.459 115 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 115 V C 0.015 176.210 176.094 0.169 0.000 1.029 115 V CA -0.664 61.736 62.300 0.166 0.000 0.874 115 V CB 1.973 33.913 31.823 0.195 0.000 0.985 115 V HN 0.899 nan 8.190 nan 0.000 0.438 116 T N 3.929 118.570 114.554 0.144 0.000 2.906 116 T HA 0.457 4.807 4.350 -0.000 0.000 0.302 116 T C -0.470 174.334 174.700 0.174 0.000 1.002 116 T CA -0.348 61.855 62.100 0.172 0.000 0.988 116 T CB 1.448 70.434 68.868 0.196 0.000 0.972 116 T HN 0.340 nan 8.240 nan 0.000 0.447 117 V N 3.150 123.152 119.914 0.147 0.000 2.407 117 V HA 0.805 4.925 4.120 -0.000 0.000 0.278 117 V C 0.256 176.402 176.094 0.087 0.000 1.037 117 V CA -0.312 62.052 62.300 0.107 0.000 0.900 117 V CB 1.379 33.247 31.823 0.075 0.000 0.983 117 V HN 0.898 nan 8.190 nan 0.000 0.459 118 S N 2.699 118.431 115.700 0.053 0.000 2.552 118 S HA 0.353 4.823 4.470 -0.000 0.000 0.272 118 S C 0.345 174.852 174.600 -0.154 0.000 1.150 118 S CA -0.389 57.767 58.200 -0.074 0.000 0.849 118 S CB 2.234 65.353 63.200 -0.136 0.000 1.113 118 S HN 0.597 nan 8.310 nan 0.000 0.458 119 S N 1.650 117.227 115.700 -0.205 0.000 2.605 119 S HA 0.389 4.859 4.470 -0.000 0.000 0.217 119 S C 0.709 175.133 174.600 -0.293 0.000 0.958 119 S CA 0.230 58.316 58.200 -0.189 0.000 0.919 119 S CB -0.221 62.900 63.200 -0.131 0.000 0.780 119 S HN 0.872 nan 8.310 nan 0.000 0.507 120 A N 2.188 124.663 122.820 -0.575 0.000 2.366 120 A HA 0.449 4.769 4.320 -0.000 0.000 0.249 120 A C 0.357 177.648 177.584 -0.488 0.000 1.084 120 A CA -0.175 51.429 52.037 -0.722 0.000 0.794 120 A CB 0.371 18.536 19.000 -1.392 0.000 1.034 120 A HN 0.144 nan 8.150 nan 0.000 0.491 121 K N 0.699 120.982 120.400 -0.195 0.000 2.095 121 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 121 K C -0.287 176.462 176.600 0.249 0.000 0.977 121 K CA -0.485 55.821 56.287 0.033 0.000 0.900 121 K CB 0.457 32.973 32.500 0.026 0.000 1.060 121 K HN 0.558 nan 8.250 nan 0.000 0.449 122 T N 2.614 117.337 114.554 0.282 0.000 3.121 122 T HA 0.078 4.428 4.350 -0.000 0.000 0.256 122 T C -0.178 174.676 174.700 0.256 0.000 0.942 122 T CA 0.352 62.641 62.100 0.315 0.000 1.158 122 T CB -0.680 68.305 68.868 0.194 0.000 0.963 122 T HN 0.313 nan 8.240 nan 0.000 0.660 123 T N 2.840 117.577 114.554 0.305 0.000 2.867 123 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 123 T C 0.375 175.205 174.700 0.216 0.000 1.000 123 T CA -0.770 61.458 62.100 0.213 0.000 1.042 123 T CB 1.480 70.446 68.868 0.163 0.000 0.973 123 T HN 0.547 nan 8.240 nan 0.000 0.465 124 A N 4.485 127.386 122.820 0.134 0.000 2.310 124 A HA 0.717 5.037 4.320 -0.000 0.000 0.299 124 A C -2.152 175.421 177.584 -0.019 0.000 1.147 124 A CA -1.650 50.424 52.037 0.062 0.000 0.818 124 A CB -0.041 19.002 19.000 0.072 0.000 1.096 124 A HN 0.567 nan 8.150 nan 0.000 0.495 125 P HA 0.226 nan 4.420 nan 0.000 0.273 125 P C -0.499 176.715 177.300 -0.144 0.000 1.250 125 P CA -0.202 62.819 63.100 -0.130 0.000 0.793 125 P CB 0.728 32.204 31.700 -0.374 0.000 1.011 126 S N -0.034 115.554 115.700 -0.187 0.000 2.733 126 S HA 0.312 4.782 4.470 -0.000 0.000 0.307 126 S C -0.232 173.994 174.600 -0.623 0.000 1.127 126 S CA -0.609 57.366 58.200 -0.374 0.000 1.097 126 S CB 0.519 63.510 63.200 -0.348 0.000 1.003 126 S HN 0.150 nan 8.310 nan 0.000 0.477 127 V N 4.648 124.252 119.914 -0.516 0.000 2.498 127 V HA 0.388 4.508 4.120 -0.000 0.000 0.279 127 V C -1.098 174.731 176.094 -0.442 0.000 1.048 127 V CA -0.267 61.789 62.300 -0.407 0.000 0.967 127 V CB 0.193 31.872 31.823 -0.240 0.000 0.988 127 V HN 0.726 nan 8.190 nan 0.000 0.473 128 Y N 5.911 126.201 120.300 -0.016 0.000 2.338 128 Y HA 0.493 5.043 4.550 -0.000 0.000 0.333 128 Y C -2.299 173.608 175.900 0.012 0.000 0.968 128 Y CA -3.322 54.781 58.100 0.004 0.000 1.123 128 Y CB 2.007 40.476 38.460 0.015 0.000 1.165 128 Y HN 0.447 nan 8.280 nan 0.000 0.452 129 P HA 0.359 nan 4.420 nan 0.000 0.285 129 P C -0.960 176.424 177.300 0.141 0.000 1.259 129 P CA -0.174 63.012 63.100 0.143 0.000 0.794 129 P CB 1.619 33.400 31.700 0.135 0.000 0.940 130 L N 2.469 123.771 121.223 0.132 0.000 2.381 130 L HA 0.781 5.121 4.340 -0.000 0.000 0.274 130 L C 0.126 177.031 176.870 0.058 0.000 0.988 130 L CA -0.704 54.192 54.840 0.093 0.000 0.824 130 L CB 2.051 44.160 42.059 0.082 0.000 1.263 130 L HN 0.416 nan 8.230 nan 0.000 0.410 131 A N 4.091 126.945 122.820 0.055 0.000 2.485 131 A HA 0.997 5.317 4.320 -0.000 0.000 0.292 131 A C -2.639 174.979 177.584 0.056 0.000 1.147 131 A CA -1.170 50.877 52.037 0.017 0.000 0.750 131 A CB 1.260 20.343 19.000 0.138 0.000 1.331 131 A HN 0.501 nan 8.150 nan 0.000 0.419 132 P HA 0.325 nan 4.420 nan 0.000 0.274 132 P C -0.486 176.890 177.300 0.126 0.000 1.237 132 P CA -0.271 62.879 63.100 0.084 0.000 0.793 132 P CB 0.613 32.362 31.700 0.083 0.000 0.977 133 V N 2.574 122.539 119.914 0.085 0.000 2.382 133 V HA -0.018 4.102 4.120 -0.000 0.000 0.250 133 V C 0.848 176.991 176.094 0.082 0.000 1.069 133 V CA 0.225 62.570 62.300 0.075 0.000 1.130 133 V CB -1.871 29.980 31.823 0.047 0.000 1.165 133 V HN 0.889 nan 8.190 nan 0.000 0.483 138 T N 0.120 114.699 114.554 0.040 0.000 4.469 138 T HA 0.573 4.923 4.350 -0.000 0.000 0.289 138 T C 1.195 175.940 174.700 0.074 0.000 0.921 138 T CA 0.951 63.094 62.100 0.072 0.000 1.040 138 T CB -0.701 68.240 68.868 0.121 0.000 0.995 138 T HN 1.957 nan 8.240 nan 0.000 0.461 139 G N 1.819 110.647 108.800 0.048 0.000 2.972 139 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 139 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 139 G C 0.771 175.691 174.900 0.033 0.000 1.506 139 G CA 1.012 46.135 45.100 0.038 0.000 1.016 139 G HN 1.696 nan 8.290 nan 0.000 0.563 140 S N -2.959 112.762 115.700 0.036 0.000 4.074 140 S HA 0.507 4.977 4.470 -0.000 0.000 0.220 140 S C 0.399 175.019 174.600 0.032 0.000 1.164 140 S CA 1.270 59.488 58.200 0.029 0.000 1.020 140 S CB 0.653 63.863 63.200 0.017 0.000 1.299 140 S HN 1.632 nan 8.310 nan 0.000 0.509 141 S N 1.588 117.302 115.700 0.023 0.000 2.664 141 S HA 0.636 5.106 4.470 -0.000 0.000 0.262 141 S C -0.764 173.835 174.600 -0.003 0.000 1.229 141 S CA -0.418 57.789 58.200 0.013 0.000 1.151 141 S CB 1.636 64.833 63.200 -0.005 0.000 1.054 141 S HN 0.571 nan 8.310 nan 0.000 0.483 142 V N 3.683 123.605 119.914 0.013 0.000 2.881 142 V HA 0.506 4.626 4.120 -0.000 0.000 0.303 142 V C 0.132 176.138 176.094 -0.148 0.000 1.070 142 V CA 0.527 62.807 62.300 -0.034 0.000 1.074 142 V CB 1.572 33.420 31.823 0.042 0.000 1.012 142 V HN 0.820 nan 8.190 nan 0.000 0.482 143 T N 7.115 121.559 114.554 -0.184 0.000 2.885 143 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 143 T C -0.721 173.796 174.700 -0.305 0.000 1.019 143 T CA -0.363 61.605 62.100 -0.221 0.000 1.010 143 T CB 1.327 70.119 68.868 -0.127 0.000 1.022 143 T HN 0.534 nan 8.240 nan 0.000 0.466 144 L N 1.181 122.205 121.223 -0.332 0.000 2.388 144 L HA 0.814 5.154 4.340 -0.000 0.000 0.264 144 L C 0.411 177.247 176.870 -0.056 0.000 0.998 144 L CA -1.018 53.644 54.840 -0.296 0.000 0.817 144 L CB 2.320 44.092 42.059 -0.478 0.000 1.338 144 L HN 0.812 nan 8.230 nan 0.000 0.414 145 G N -0.303 108.559 108.800 0.103 0.000 2.511 145 G HA2 0.564 4.524 3.960 -0.000 0.000 0.318 145 G HA3 0.564 4.524 3.960 -0.000 0.000 0.318 145 G C -1.623 173.479 174.900 0.337 0.000 1.210 145 G CA -0.435 44.816 45.100 0.252 0.000 0.969 145 G HN 0.638 nan 8.290 nan 0.000 0.484 146 c N 2.627 121.390 118.600 0.273 0.000 3.078 146 c HA 0.530 5.100 4.570 -0.000 0.000 0.320 146 c C -0.631 173.487 174.090 0.047 0.000 1.039 146 c CA -0.880 55.492 56.329 0.071 0.000 1.386 146 c CB -0.774 41.573 42.510 -0.272 0.000 1.836 146 c HN 0.753 nan 8.230 nan 0.000 0.514 147 L N 5.982 127.258 121.223 0.088 0.000 2.326 147 L HA 0.784 5.124 4.340 -0.000 0.000 0.278 147 L C -0.524 176.367 176.870 0.035 0.000 1.092 147 L CA 0.401 55.299 54.840 0.096 0.000 0.810 147 L CB 1.548 43.700 42.059 0.155 0.000 1.153 147 L HN 0.473 nan 8.230 nan 0.000 0.439 148 V N 5.548 125.478 119.914 0.027 0.000 2.447 148 V HA 0.498 4.618 4.120 -0.000 0.000 0.292 148 V C -0.209 175.944 176.094 0.099 0.000 1.021 148 V CA -0.806 61.473 62.300 -0.035 0.000 0.850 148 V CB 1.381 33.135 31.823 -0.115 0.000 1.005 148 V HN 0.741 nan 8.190 nan 0.000 0.426 149 K N 2.267 122.711 120.400 0.074 0.000 2.281 149 K HA 0.733 5.053 4.320 -0.000 0.000 0.242 149 K C 0.483 177.188 176.600 0.175 0.000 0.971 149 K CA -0.350 56.030 56.287 0.155 0.000 0.834 149 K CB 2.059 34.646 32.500 0.144 0.000 1.181 149 K HN 1.026 nan 8.250 nan 0.000 0.435 150 G N 2.480 111.369 108.800 0.149 0.000 2.438 150 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.272 150 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.272 150 G C -0.944 174.063 174.900 0.179 0.000 0.991 150 G CA 0.673 45.831 45.100 0.096 0.000 1.348 150 G HN 0.600 nan 8.290 nan 0.000 0.483 151 Y N -0.973 119.362 120.300 0.059 0.000 2.609 151 Y HA 0.855 5.405 4.550 -0.000 0.000 0.336 151 Y C -0.871 175.210 175.900 0.302 0.000 1.129 151 Y CA -2.678 55.449 58.100 0.045 0.000 1.040 151 Y CB 1.325 39.646 38.460 -0.232 0.000 1.310 151 Y HN 0.934 nan 8.280 nan 0.000 0.460 152 F N 2.947 123.050 119.950 0.255 0.000 2.704 152 F HA 0.657 5.184 4.527 -0.000 0.000 0.312 152 F C -3.093 172.918 175.800 0.353 0.000 1.108 152 F CA -1.725 56.446 58.000 0.285 0.000 1.005 152 F CB 2.169 41.251 39.000 0.137 0.000 1.277 152 F HN 0.448 nan 8.300 nan 0.000 0.445 153 P HA 0.232 nan 4.420 nan 0.000 0.293 153 P C -0.987 176.249 177.300 -0.106 0.000 1.304 153 P CA -0.183 62.385 63.100 -0.886 0.000 0.767 153 P CB 1.033 32.169 31.700 -0.940 0.000 1.247 154 E N 0.006 120.095 120.200 -0.184 0.000 2.371 154 E HA 0.263 4.613 4.350 -0.000 0.000 0.257 154 E C -1.712 174.846 176.600 -0.069 0.000 1.134 154 E CA -1.051 55.304 56.400 -0.075 0.000 0.919 154 E CB -0.106 29.452 29.700 -0.236 0.000 1.025 154 E HN 0.465 nan 8.360 nan 0.000 0.438 155 P HA 0.322 nan 4.420 nan 0.000 0.317 155 P C -0.897 176.444 177.300 0.067 0.000 1.301 155 P CA -0.522 62.584 63.100 0.009 0.000 0.799 155 P CB 0.829 32.512 31.700 -0.027 0.000 1.344 156 V N -4.452 115.472 119.914 0.018 0.000 3.155 156 V HA 0.945 5.065 4.120 -0.000 0.000 0.313 156 V C -0.871 175.189 176.094 -0.056 0.000 1.162 156 V CA -0.754 61.523 62.300 -0.039 0.000 1.048 156 V CB 1.283 32.980 31.823 -0.211 0.000 1.092 156 V HN 0.804 nan 8.190 nan 0.000 0.447 157 T N 0.821 115.329 114.554 -0.076 0.000 3.050 157 T HA 0.689 5.039 4.350 -0.000 0.000 0.310 157 T C -1.043 173.600 174.700 -0.094 0.000 0.978 157 T CA -0.253 61.806 62.100 -0.068 0.000 1.013 157 T CB 0.960 69.797 68.868 -0.053 0.000 1.000 157 T HN 1.292 nan 8.240 nan 0.000 0.447 158 L N 3.509 124.673 121.223 -0.099 0.000 2.409 158 L HA 0.874 5.214 4.340 -0.000 0.000 0.272 158 L C -0.656 176.137 176.870 -0.129 0.000 0.980 158 L CA -0.220 54.531 54.840 -0.148 0.000 0.826 158 L CB 2.006 43.956 42.059 -0.181 0.000 1.268 158 L HN 1.058 nan 8.230 nan 0.000 0.407 159 T N -0.859 113.602 114.554 -0.155 0.000 2.864 159 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 159 T C -1.419 173.194 174.700 -0.146 0.000 1.166 159 T CA -0.642 61.413 62.100 -0.076 0.000 1.007 159 T CB 0.923 69.800 68.868 0.016 0.000 1.219 159 T HN 0.505 nan 8.240 nan 0.000 0.506 160 W N 1.519 122.812 121.300 -0.011 0.000 2.338 160 W HA 0.547 5.207 4.660 -0.000 0.000 0.307 160 W C 0.698 177.217 176.519 -0.000 0.000 1.167 160 W CA -0.268 57.074 57.345 -0.004 0.000 1.208 160 W CB 0.104 29.562 29.460 -0.004 0.000 1.228 160 W HN 0.802 nan 8.180 nan 0.000 0.499 161 N N 2.271 121.080 118.700 0.182 0.000 2.727 161 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 161 N C 0.032 175.585 175.510 0.071 0.000 1.048 161 N CA 1.552 54.670 53.050 0.113 0.000 0.714 161 N CB -1.413 37.149 38.487 0.126 0.000 0.959 161 N HN 0.605 nan 8.380 nan 0.000 0.544 162 S N -2.309 113.415 115.700 0.041 0.000 3.641 162 S HA -0.160 4.310 4.470 -0.000 0.000 0.346 162 S C 1.189 175.810 174.600 0.035 0.000 1.074 162 S CA 1.859 60.072 58.200 0.021 0.000 1.026 162 S CB -1.657 61.550 63.200 0.013 0.000 0.908 162 S HN 1.477 nan 8.310 nan 0.000 0.479 163 G N -0.810 108.028 108.800 0.063 0.000 2.136 163 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 163 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 163 G C 0.739 175.677 174.900 0.063 0.000 0.989 163 G CA 0.644 45.784 45.100 0.067 0.000 0.682 163 G HN 0.824 nan 8.290 nan 0.000 0.522 164 S N -0.919 114.825 115.700 0.074 0.000 2.371 164 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 164 S C 1.272 175.905 174.600 0.055 0.000 1.029 164 S CA 1.156 59.391 58.200 0.058 0.000 0.978 164 S CB 0.072 63.308 63.200 0.061 0.000 0.833 164 S HN 0.554 nan 8.310 nan 0.000 0.466 165 L N 2.590 123.861 121.223 0.081 0.000 2.923 165 L HA 0.351 4.691 4.340 -0.000 0.000 0.231 165 L C 1.195 178.088 176.870 0.038 0.000 1.300 165 L CA -0.182 54.681 54.840 0.037 0.000 1.184 165 L CB -0.311 41.754 42.059 0.010 0.000 1.511 165 L HN 0.218 nan 8.230 nan 0.000 0.448 166 S N -2.169 113.557 115.700 0.044 0.000 2.427 166 S HA 0.039 4.509 4.470 -0.000 0.000 0.224 166 S C 1.167 175.762 174.600 -0.007 0.000 1.047 166 S CA 0.435 58.661 58.200 0.045 0.000 0.953 166 S CB -0.282 62.943 63.200 0.041 0.000 0.824 166 S HN 0.452 nan 8.310 nan 0.000 0.502 167 S N 1.772 117.462 115.700 -0.017 0.000 2.711 167 S HA 0.420 4.890 4.470 -0.000 0.000 0.335 167 S C 0.807 175.379 174.600 -0.047 0.000 1.175 167 S CA 0.542 58.722 58.200 -0.032 0.000 1.372 167 S CB -1.276 61.910 63.200 -0.022 0.000 1.337 167 S HN 1.524 nan 8.310 nan 0.000 0.572 168 G N 3.086 111.846 108.800 -0.067 0.000 2.455 168 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.169 168 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.169 168 G C -0.507 174.357 174.900 -0.061 0.000 1.074 168 G CA -0.285 44.777 45.100 -0.063 0.000 0.796 168 G HN 0.881 nan 8.290 nan 0.000 0.489 169 V N 1.339 121.188 119.914 -0.108 0.000 2.656 169 V HA 0.561 4.681 4.120 -0.000 0.000 0.307 169 V C -0.165 175.833 176.094 -0.161 0.000 1.051 169 V CA -1.006 61.263 62.300 -0.051 0.000 0.893 169 V CB 1.967 33.806 31.823 0.026 0.000 0.999 169 V HN 0.412 nan 8.190 nan 0.000 0.426 170 H N 2.345 121.357 119.070 -0.098 0.000 2.683 170 H HA 0.330 4.886 4.556 -0.000 0.000 0.270 170 H C -0.450 174.656 175.328 -0.370 0.000 1.201 170 H CA -0.348 55.539 56.048 -0.268 0.000 1.277 170 H CB 1.344 30.907 29.762 -0.331 0.000 1.400 170 H HN 0.544 nan 8.280 nan 0.000 0.504 171 T N 4.216 118.656 114.554 -0.191 0.000 2.806 171 T HA 0.247 4.597 4.350 -0.000 0.000 0.290 171 T C 0.246 174.824 174.700 -0.202 0.000 0.966 171 T CA -0.329 61.719 62.100 -0.087 0.000 1.060 171 T CB 0.384 69.261 68.868 0.015 0.000 0.927 171 T HN 0.192 nan 8.240 nan 0.000 0.485 172 F N 2.875 122.883 119.950 0.098 0.000 2.399 172 F HA 0.451 4.978 4.527 -0.000 0.000 0.328 172 F C -1.768 174.074 175.800 0.071 0.000 1.084 172 F CA -2.639 55.413 58.000 0.085 0.000 1.053 172 F CB 0.232 39.285 39.000 0.088 0.000 1.209 172 F HN 0.329 nan 8.300 nan 0.000 0.502 173 P HA 0.173 nan 4.420 nan 0.000 0.268 173 P C -1.083 176.323 177.300 0.176 0.000 1.204 173 P CA -0.301 62.898 63.100 0.165 0.000 0.768 173 P CB 0.535 32.317 31.700 0.137 0.000 0.842 174 A N 3.736 126.642 122.820 0.144 0.000 2.395 174 A HA 0.360 4.680 4.320 -0.000 0.000 0.286 174 A C 0.103 177.810 177.584 0.204 0.000 1.193 174 A CA -0.246 51.896 52.037 0.175 0.000 0.852 174 A CB -0.303 18.798 19.000 0.169 0.000 1.118 174 A HN 0.387 nan 8.150 nan 0.000 0.524 175 V N 3.709 123.746 119.914 0.205 0.000 2.617 175 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 175 V C 0.296 176.505 176.094 0.192 0.000 1.048 175 V CA -0.685 61.730 62.300 0.192 0.000 0.964 175 V CB 1.358 33.246 31.823 0.109 0.000 1.004 175 V HN 0.832 nan 8.190 nan 0.000 0.466 176 L N 3.176 124.469 121.223 0.116 0.000 2.399 176 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 176 L C -0.166 176.637 176.870 -0.111 0.000 1.114 176 L CA 0.631 55.387 54.840 -0.141 0.000 0.804 176 L CB 1.051 42.967 42.059 -0.238 0.000 1.146 176 L HN 0.803 nan 8.230 nan 0.000 0.451 177 Q N 2.794 122.492 119.800 -0.171 0.000 2.371 177 Q HA 0.230 4.570 4.340 -0.000 0.000 0.244 177 Q C -0.589 175.334 176.000 -0.128 0.000 0.882 177 Q CA 0.403 56.141 55.803 -0.108 0.000 0.866 177 Q CB 1.385 30.088 28.738 -0.059 0.000 1.399 177 Q HN 0.953 nan 8.270 nan 0.000 0.432 178 S N 3.445 119.076 115.700 -0.116 0.000 3.711 178 S HA -0.173 4.297 4.470 -0.000 0.000 0.374 178 S C -0.207 174.297 174.600 -0.159 0.000 0.969 178 S CA 1.347 59.480 58.200 -0.113 0.000 1.198 178 S CB -1.613 61.538 63.200 -0.081 0.000 0.903 178 S HN 0.915 nan 8.310 nan 0.000 0.493 179 D N -1.253 119.020 120.400 -0.211 0.000 3.076 179 D HA -0.173 4.467 4.640 -0.000 0.000 0.218 179 D C 0.005 176.093 176.300 -0.354 0.000 1.156 179 D CA 1.727 55.554 54.000 -0.288 0.000 0.921 179 D CB -1.588 39.057 40.800 -0.259 0.000 1.113 179 D HN 0.884 nan 8.370 nan 0.000 0.418 180 L N -0.746 120.260 121.223 -0.363 0.000 2.434 180 L HA 0.475 4.815 4.340 -0.000 0.000 0.260 180 L C -0.613 175.990 176.870 -0.445 0.000 0.983 180 L CA -1.118 53.516 54.840 -0.343 0.000 0.820 180 L CB 1.606 43.567 42.059 -0.164 0.000 1.361 180 L HN -0.240 nan 8.230 nan 0.000 0.410 181 Y N 0.055 120.148 120.300 -0.345 0.000 2.361 181 Y HA 0.486 5.036 4.550 -0.000 0.000 0.332 181 Y C 0.290 176.033 175.900 -0.262 0.000 1.101 181 Y CA -0.475 57.371 58.100 -0.422 0.000 1.137 181 Y CB 2.067 40.042 38.460 -0.807 0.000 1.207 181 Y HN 0.327 nan 8.280 nan 0.000 0.463 182 T N 5.212 119.845 114.554 0.131 0.000 2.815 182 T HA 0.500 4.850 4.350 -0.000 0.000 0.289 182 T C -0.987 173.850 174.700 0.229 0.000 1.000 182 T CA -0.567 61.645 62.100 0.187 0.000 0.958 182 T CB 0.448 69.380 68.868 0.106 0.000 0.944 182 T HN 0.506 nan 8.240 nan 0.000 0.442 183 L N 3.260 124.652 121.223 0.281 0.000 2.319 183 L HA 0.911 5.250 4.340 -0.000 0.000 0.267 183 L C -0.339 176.625 176.870 0.157 0.000 1.011 183 L CA -0.318 54.655 54.840 0.222 0.000 0.818 183 L CB 1.764 43.956 42.059 0.222 0.000 1.316 183 L HN 0.781 nan 8.230 nan 0.000 0.432 184 S N 1.186 117.000 115.700 0.190 0.000 2.638 184 S HA 0.805 5.275 4.470 -0.000 0.000 0.274 184 S C -0.966 173.832 174.600 0.331 0.000 1.157 184 S CA -0.674 57.649 58.200 0.205 0.000 0.826 184 S CB 1.650 64.938 63.200 0.147 0.000 1.139 184 S HN 0.757 nan 8.310 nan 0.000 0.474 185 S N 0.032 115.940 115.700 0.347 0.000 2.550 185 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 185 S C -1.604 173.345 174.600 0.582 0.000 1.145 185 S CA -0.103 58.365 58.200 0.446 0.000 0.852 185 S CB 1.381 64.771 63.200 0.317 0.000 1.119 185 S HN 1.885 nan 8.310 nan 0.000 0.465 186 S N 1.357 117.364 115.700 0.513 0.000 2.536 186 S HA 0.809 5.279 4.470 -0.000 0.000 0.271 186 S C -1.394 173.202 174.600 -0.006 0.000 1.134 186 S CA -0.706 57.663 58.200 0.283 0.000 0.897 186 S CB 1.326 64.677 63.200 0.250 0.000 1.094 186 S HN 1.292 nan 8.310 nan 0.000 0.473 187 V N 1.686 121.381 119.914 -0.365 0.000 2.760 187 V HA 0.772 4.892 4.120 -0.000 0.000 0.309 187 V C -1.140 174.733 176.094 -0.367 0.000 1.077 187 V CA -0.106 61.898 62.300 -0.493 0.000 0.910 187 V CB 2.319 33.520 31.823 -1.036 0.000 1.008 187 V HN 1.111 nan 8.190 nan 0.000 0.424 188 T N 6.325 120.742 114.554 -0.229 0.000 2.842 188 T HA 0.574 4.924 4.350 -0.000 0.000 0.308 188 T C -0.418 174.198 174.700 -0.141 0.000 1.041 188 T CA -0.236 61.762 62.100 -0.170 0.000 0.964 188 T CB 0.966 69.774 68.868 -0.100 0.000 0.972 188 T HN 1.003 nan 8.240 nan 0.000 0.460 189 V N 1.410 121.238 119.914 -0.142 0.000 2.881 189 V HA 0.856 4.976 4.120 -0.000 0.000 0.316 189 V C 0.606 176.690 176.094 -0.016 0.000 1.070 189 V CA -1.150 61.106 62.300 -0.074 0.000 0.976 189 V CB 1.277 33.061 31.823 -0.064 0.000 1.038 189 V HN 0.834 nan 8.190 nan 0.000 0.446 190 T N 0.098 114.659 114.554 0.011 0.000 2.813 190 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 190 T C 1.136 175.882 174.700 0.076 0.000 1.036 190 T CA 0.416 62.536 62.100 0.033 0.000 1.044 190 T CB 0.857 69.739 68.868 0.024 0.000 0.993 190 T HN 0.782 nan 8.240 nan 0.000 0.535 191 S N 0.708 116.453 115.700 0.075 0.000 2.447 191 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 191 S C 2.323 176.968 174.600 0.075 0.000 1.006 191 S CA 1.020 59.280 58.200 0.099 0.000 0.957 191 S CB -0.605 62.638 63.200 0.071 0.000 0.773 191 S HN 0.927 nan 8.310 nan 0.000 0.507 192 S N 0.983 116.715 115.700 0.052 0.000 2.453 192 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 192 S C 1.725 176.353 174.600 0.047 0.000 1.005 192 S CA 1.165 59.386 58.200 0.035 0.000 0.949 192 S CB -0.704 62.510 63.200 0.025 0.000 0.774 192 S HN 0.461 nan 8.310 nan 0.000 0.510 193 T N -0.261 114.340 114.554 0.078 0.000 2.770 193 T HA 0.076 4.426 4.350 -0.000 0.000 0.258 193 T C 0.022 174.823 174.700 0.169 0.000 1.039 193 T CA 0.723 62.884 62.100 0.103 0.000 1.143 193 T CB -0.193 68.734 68.868 0.098 0.000 0.866 193 T HN 0.672 nan 8.240 nan 0.000 0.428 194 W N 3.528 124.821 121.300 -0.011 0.000 2.785 194 W HA 0.467 5.127 4.660 -0.000 0.000 0.333 194 W C -2.899 173.619 176.519 -0.003 0.000 1.062 194 W CA -2.517 54.824 57.345 -0.006 0.000 1.233 194 W CB 1.604 31.056 29.460 -0.013 0.000 1.413 194 W HN -0.161 nan 8.180 nan 0.000 0.489 195 P HA 0.211 nan 4.420 nan 0.000 0.291 195 P C -0.299 176.784 177.300 -0.362 0.000 1.340 195 P CA 0.036 62.561 63.100 -0.957 0.000 0.799 195 P CB 1.602 32.578 31.700 -1.207 0.000 0.917 196 S N 1.980 117.573 115.700 -0.179 0.000 3.352 196 S HA 0.049 4.519 4.470 -0.000 0.000 0.242 196 S C 0.346 174.934 174.600 -0.020 0.000 1.075 196 S CA -0.236 57.915 58.200 -0.081 0.000 1.026 196 S CB -0.170 63.003 63.200 -0.046 0.000 1.009 196 S HN 0.328 nan 8.310 nan 0.000 0.429 197 Q N 1.269 121.087 119.800 0.030 0.000 2.185 197 Q HA 0.660 5.000 4.340 -0.000 0.000 0.225 197 Q C -0.823 175.229 176.000 0.087 0.000 0.983 197 Q CA -0.443 55.394 55.803 0.057 0.000 0.950 197 Q CB 1.265 30.045 28.738 0.070 0.000 1.176 197 Q HN 0.344 nan 8.270 nan 0.000 0.510 198 S N 0.701 116.451 115.700 0.083 0.000 2.438 198 S HA 0.507 4.977 4.470 -0.000 0.000 0.293 198 S C -0.716 173.959 174.600 0.124 0.000 1.141 198 S CA -0.487 57.772 58.200 0.097 0.000 1.080 198 S CB -0.026 63.216 63.200 0.069 0.000 0.978 198 S HN 0.360 nan 8.310 nan 0.000 0.479 199 I N 3.381 124.050 120.570 0.164 0.000 2.785 199 I HA 0.535 4.705 4.170 -0.000 0.000 0.302 199 I C -0.429 175.805 176.117 0.196 0.000 1.069 199 I CA -0.740 60.675 61.300 0.191 0.000 1.045 199 I CB 2.759 40.894 38.000 0.226 0.000 1.236 199 I HN 0.439 nan 8.210 nan 0.000 0.429 200 T N 2.069 116.750 114.554 0.212 0.000 2.932 200 T HA 0.159 4.509 4.350 -0.000 0.000 0.318 200 T C -1.295 173.479 174.700 0.125 0.000 1.265 200 T CA -0.410 61.781 62.100 0.151 0.000 1.036 200 T CB 1.888 70.804 68.868 0.080 0.000 1.209 200 T HN 0.710 nan 8.240 nan 0.000 0.484 201 c N 3.866 122.431 118.600 -0.059 0.000 2.146 201 c HA 0.542 5.112 4.570 -0.000 0.000 0.338 201 c C 0.424 174.329 174.090 -0.308 0.000 1.074 201 c CA -0.812 55.265 56.329 -0.420 0.000 1.527 201 c CB -2.269 39.832 42.510 -0.682 0.000 1.915 201 c HN 0.826 nan 8.230 nan 0.000 0.453 202 N N 2.934 121.494 118.700 -0.234 0.000 2.513 202 N HA 0.538 5.278 4.740 -0.000 0.000 0.268 202 N C -0.667 174.726 175.510 -0.194 0.000 1.180 202 N CA 0.300 53.255 53.050 -0.157 0.000 0.948 202 N CB 0.995 39.429 38.487 -0.088 0.000 1.083 202 N HN 0.526 nan 8.380 nan 0.000 0.455 203 V N 0.810 120.630 119.914 -0.157 0.000 3.049 203 V HA 0.928 5.048 4.120 -0.000 0.000 0.309 203 V C -0.587 175.437 176.094 -0.116 0.000 1.148 203 V CA -0.861 61.341 62.300 -0.164 0.000 0.990 203 V CB 1.547 33.251 31.823 -0.198 0.000 1.039 203 V HN 0.844 nan 8.190 nan 0.000 0.430 204 A N 1.174 123.930 122.820 -0.107 0.000 2.609 204 A HA 0.854 5.174 4.320 -0.000 0.000 0.291 204 A C -1.354 176.224 177.584 -0.010 0.000 1.096 204 A CA -0.471 51.532 52.037 -0.057 0.000 0.684 204 A CB 1.977 20.947 19.000 -0.050 0.000 1.282 204 A HN 1.030 nan 8.150 nan 0.000 0.412 205 H N 1.488 120.489 119.070 -0.115 0.000 3.162 205 H HA 0.269 4.825 4.556 -0.000 0.000 0.309 205 H C -2.427 172.861 175.328 -0.066 0.000 1.156 205 H CA -1.566 54.416 56.048 -0.110 0.000 1.586 205 H CB 2.058 31.750 29.762 -0.118 0.000 1.740 205 H HN 0.335 nan 8.280 nan 0.000 0.525 206 P HA -0.151 nan 4.420 nan 0.000 0.218 206 P C 1.252 178.371 177.300 -0.303 0.000 1.146 206 P CA 1.621 64.586 63.100 -0.224 0.000 0.813 206 P CB 0.263 31.861 31.700 -0.170 0.000 0.778 207 A N 0.029 122.493 122.820 -0.594 0.000 1.841 207 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 207 A C 2.254 179.712 177.584 -0.210 0.000 1.195 207 A CA 2.297 54.078 52.037 -0.427 0.000 0.611 207 A CB -1.348 17.335 19.000 -0.529 0.000 0.835 207 A HN 0.340 nan 8.150 nan 0.000 0.443 208 S N -1.686 113.924 115.700 -0.150 0.000 2.575 208 S HA 0.209 4.679 4.470 -0.000 0.000 0.215 208 S C 0.553 175.159 174.600 0.009 0.000 0.966 208 S CA 0.778 58.998 58.200 0.034 0.000 0.911 208 S CB -0.335 62.977 63.200 0.186 0.000 0.780 208 S HN 0.855 nan 8.310 nan 0.000 0.514 209 S N 1.594 117.271 115.700 -0.038 0.000 3.631 209 S HA -0.126 4.344 4.470 -0.000 0.000 0.366 209 S C 0.271 174.870 174.600 -0.002 0.000 0.993 209 S CA 0.875 59.059 58.200 -0.027 0.000 1.167 209 S CB -2.568 60.617 63.200 -0.025 0.000 0.909 209 S HN 1.108 nan 8.310 nan 0.000 0.478 210 T N -1.571 112.994 114.554 0.018 0.000 2.912 210 T HA 0.734 5.084 4.350 -0.000 0.000 0.288 210 T C -0.587 174.110 174.700 -0.005 0.000 1.030 210 T CA -1.018 61.091 62.100 0.014 0.000 1.020 210 T CB 2.080 70.967 68.868 0.031 0.000 1.056 210 T HN 0.208 nan 8.240 nan 0.000 0.480 211 K N 1.981 122.369 120.400 -0.020 0.000 2.992 211 K HA 0.432 4.752 4.320 -0.000 0.000 0.178 211 K C -1.318 175.257 176.600 -0.043 0.000 1.122 211 K CA -0.519 55.747 56.287 -0.036 0.000 0.926 211 K CB 1.550 34.032 32.500 -0.031 0.000 1.121 211 K HN 0.467 nan 8.250 nan 0.000 0.610 212 V N 2.549 122.428 119.914 -0.058 0.000 2.394 212 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 212 V C -0.166 175.879 176.094 -0.082 0.000 1.031 212 V CA -0.656 61.608 62.300 -0.060 0.000 0.881 212 V CB 1.236 33.021 31.823 -0.062 0.000 0.982 212 V HN 0.592 nan 8.190 nan 0.000 0.451 213 D N 4.277 124.638 120.400 -0.065 0.000 2.523 213 D HA 0.645 5.285 4.640 -0.000 0.000 0.236 213 D C -0.900 175.376 176.300 -0.041 0.000 1.094 213 D CA -0.890 53.065 54.000 -0.075 0.000 0.942 213 D CB 2.316 43.072 40.800 -0.074 0.000 1.447 213 D HN 0.191 nan 8.370 nan 0.000 0.479 214 K N -0.207 120.172 120.400 -0.036 0.000 2.409 214 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 214 K C -0.714 175.913 176.600 0.044 0.000 1.036 214 K CA -0.827 55.467 56.287 0.011 0.000 0.871 214 K CB 2.435 34.950 32.500 0.025 0.000 1.374 214 K HN 0.519 nan 8.250 nan 0.000 0.459 215 K N 1.088 121.537 120.400 0.080 0.000 2.318 215 K HA 0.425 4.745 4.320 -0.000 0.000 0.249 215 K C -0.623 176.072 176.600 0.157 0.000 0.942 215 K CA -0.693 55.666 56.287 0.120 0.000 0.808 215 K CB 1.031 33.596 32.500 0.107 0.000 1.189 215 K HN 0.362 nan 8.250 nan 0.000 0.428 216 I N 3.781 124.481 120.570 0.215 0.000 2.352 216 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 216 I C -0.173 176.138 176.117 0.322 0.000 1.036 216 I CA -0.184 61.272 61.300 0.261 0.000 1.336 216 I CB 1.035 39.193 38.000 0.264 0.000 1.407 216 I HN 0.603 nan 8.210 nan 0.000 0.497 217 E N 7.352 127.715 120.200 0.272 0.000 2.248 217 E HA 0.528 4.878 4.350 -0.000 0.000 0.267 217 E C -2.143 174.606 176.600 0.248 0.000 0.877 217 E CA -1.435 55.097 56.400 0.221 0.000 0.759 217 E CB 2.119 31.898 29.700 0.132 0.000 1.182 217 E HN 0.401 nan 8.360 nan 0.000 0.418 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.194 63.100 0.156 0.000 0.800 218 P CB 0.000 31.661 31.700 -0.065 0.000 0.726