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 1sh8_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMPLPTELA RHLTEEKIAF VQRSGLRAEV LEPGYVRLRM PGAGNENHIG DATA SEQUENCE SMYAGALFTL AELPGGALFL TSFDSARFYP IVKEMTLRFR RPAKGDIRVE DATA SEQUENCE ARLDAERIRQ LETEAGERGK AEYSLELQLT DEQGEVVAES AALYQLRSH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 -1 G C 0.000 174.696 174.900 -0.340 0.000 0.946 -1 G CA 0.000 44.988 45.100 -0.187 0.000 0.502 0 H N -0.234 118.825 119.070 -0.018 0.000 2.528 0 H HA 0.255 4.800 4.556 -0.017 0.000 0.282 0 H C 0.794 176.099 175.328 -0.039 0.000 1.097 0 H CA -0.211 55.812 56.048 -0.040 0.000 1.121 0 H CB 0.581 30.306 29.762 -0.062 0.000 1.590 0 H HN 0.318 nan 8.280 nan 0.000 0.553 1 M N 4.260 123.885 119.600 0.043 0.000 2.220 1 M HA 0.167 4.637 4.480 -0.017 0.000 0.343 1 M C -2.158 174.151 176.300 0.015 0.000 1.470 1 M CA -1.361 53.955 55.300 0.027 0.000 1.161 1 M CB 0.627 33.236 32.600 0.015 0.000 1.737 1 M HN -0.062 nan 8.290 nan 0.000 0.464 2 P HA 0.150 nan 4.420 nan 0.000 0.272 2 P C -0.836 176.476 177.300 0.020 0.000 1.230 2 P CA -0.347 62.763 63.100 0.016 0.000 0.788 2 P CB 0.725 32.433 31.700 0.013 0.000 0.949 3 L N 2.240 123.478 121.223 0.026 0.000 2.467 3 L HA 0.150 4.480 4.340 -0.017 0.000 0.270 3 L C -1.487 175.399 176.870 0.027 0.000 1.205 3 L CA -1.708 53.150 54.840 0.029 0.000 0.828 3 L CB -0.523 41.559 42.059 0.039 0.000 1.101 3 L HN 0.338 nan 8.230 nan 0.000 0.479 4 P HA -0.047 nan 4.420 nan 0.000 0.261 4 P C 0.691 178.009 177.300 0.030 0.000 1.183 4 P CA -0.062 63.055 63.100 0.027 0.000 0.761 4 P CB 0.523 32.241 31.700 0.030 0.000 0.785 5 T N 1.280 115.847 114.554 0.022 0.000 2.531 5 T HA -0.331 4.009 4.350 -0.017 0.000 0.261 5 T C 1.549 176.256 174.700 0.011 0.000 1.141 5 T CA 1.838 63.946 62.100 0.014 0.000 1.176 5 T CB -1.182 67.691 68.868 0.008 0.000 0.863 5 T HN 0.509 nan 8.240 nan 0.000 0.424 6 E N 0.460 120.670 120.200 0.017 0.000 2.147 6 E HA -0.189 4.151 4.350 -0.017 0.000 0.199 6 E C 2.151 178.798 176.600 0.077 0.000 1.005 6 E CA 1.370 57.782 56.400 0.019 0.000 0.810 6 E CB -0.274 29.458 29.700 0.054 0.000 0.736 6 E HN 0.485 nan 8.360 nan 0.000 0.460 7 L N 0.478 121.761 121.223 0.100 0.000 2.056 7 L HA -0.029 4.301 4.340 -0.017 0.000 0.207 7 L C 2.225 179.160 176.870 0.108 0.000 1.078 7 L CA 2.125 57.046 54.840 0.135 0.000 0.749 7 L CB -0.712 41.398 42.059 0.084 0.000 0.901 7 L HN 0.151 nan 8.230 nan 0.000 0.433 8 A N -0.565 122.291 122.820 0.060 0.000 1.972 8 A HA -0.186 4.124 4.320 -0.017 0.000 0.219 8 A C 2.422 180.022 177.584 0.026 0.000 1.169 8 A CA 1.531 53.596 52.037 0.046 0.000 0.635 8 A CB -0.518 18.501 19.000 0.033 0.000 0.810 8 A HN 0.491 nan 8.150 nan 0.000 0.446 9 R N -1.338 119.149 120.500 -0.021 0.000 2.066 9 R HA -0.099 4.231 4.340 -0.017 0.000 0.232 9 R C 2.112 178.363 176.300 -0.082 0.000 1.131 9 R CA 1.400 57.448 56.100 -0.086 0.000 0.955 9 R CB -0.497 29.699 30.300 -0.174 0.000 0.851 9 R HN 0.636 nan 8.270 nan 0.000 0.432 10 H N 0.585 119.669 119.070 0.022 0.000 2.387 10 H HA -0.131 4.415 4.556 -0.017 0.000 0.299 10 H C 2.129 177.475 175.328 0.030 0.000 1.090 10 H CA 1.355 57.418 56.048 0.024 0.000 1.332 10 H CB -0.207 29.568 29.762 0.022 0.000 1.386 10 H HN 0.095 nan 8.280 nan 0.000 0.516 11 L N 0.773 122.085 121.223 0.147 0.000 1.989 11 L HA -0.157 4.173 4.340 -0.017 0.000 0.211 11 L C 2.290 179.209 176.870 0.082 0.000 1.071 11 L CA 2.028 56.928 54.840 0.101 0.000 0.749 11 L CB -1.050 41.059 42.059 0.084 0.000 0.890 11 L HN 0.090 nan 8.230 nan 0.000 0.431 12 T N -0.157 114.435 114.554 0.063 0.000 2.699 12 T HA -0.206 4.134 4.350 -0.017 0.000 0.268 12 T C 1.607 176.341 174.700 0.057 0.000 1.036 12 T CA 2.051 64.182 62.100 0.052 0.000 1.147 12 T CB -0.327 68.557 68.868 0.027 0.000 0.862 12 T HN 0.560 nan 8.240 nan 0.000 0.446 13 E N 0.462 120.694 120.200 0.053 0.000 2.318 13 E HA -0.008 4.332 4.350 -0.017 0.000 0.193 13 E C 1.862 178.509 176.600 0.078 0.000 0.998 13 E CA 0.667 57.101 56.400 0.057 0.000 0.859 13 E CB 0.111 29.833 29.700 0.037 0.000 0.812 13 E HN 0.620 nan 8.360 nan 0.000 0.492 14 E N 0.174 120.429 120.200 0.092 0.000 2.453 14 E HA 0.019 4.359 4.350 -0.017 0.000 0.211 14 E C 1.550 178.198 176.600 0.080 0.000 0.897 14 E CA -0.096 56.357 56.400 0.089 0.000 1.063 14 E CB 0.264 30.024 29.700 0.100 0.000 1.080 14 E HN -0.135 nan 8.360 nan 0.000 0.512 15 K N 1.643 122.091 120.400 0.080 0.000 2.044 15 K HA -0.066 4.244 4.320 -0.017 0.000 0.210 15 K C 0.365 177.010 176.600 0.075 0.000 1.049 15 K CA 1.119 57.449 56.287 0.071 0.000 0.927 15 K CB -0.102 32.440 32.500 0.070 0.000 0.713 15 K HN 0.042 nan 8.250 nan 0.000 0.443 16 I N 0.646 121.271 120.570 0.091 0.000 2.312 16 I HA 0.151 4.311 4.170 -0.017 0.000 0.290 16 I C 1.056 177.255 176.117 0.136 0.000 1.008 16 I CA -0.383 60.983 61.300 0.111 0.000 1.226 16 I CB 1.628 39.702 38.000 0.123 0.000 1.371 16 I HN 0.141 nan 8.210 nan 0.000 0.468 17 A N 6.606 129.502 122.820 0.127 0.000 1.917 17 A HA -0.252 4.058 4.320 -0.017 0.000 0.219 17 A C 2.067 179.743 177.584 0.154 0.000 1.182 17 A CA 1.681 53.788 52.037 0.117 0.000 0.633 17 A CB -0.630 18.428 19.000 0.097 0.000 0.819 17 A HN 0.810 nan 8.150 nan 0.000 0.448 18 F N 0.509 120.488 119.950 0.048 0.000 2.126 18 F HA -0.201 4.319 4.527 -0.012 0.000 0.299 18 F C 2.201 178.040 175.800 0.065 0.000 1.096 18 F CA 2.123 60.157 58.000 0.057 0.000 1.255 18 F CB -0.064 38.975 39.000 0.066 0.000 0.997 18 F HN 0.056 nan 8.300 nan 0.000 0.479 19 V N 0.241 120.366 119.914 0.351 0.000 2.379 19 V HA -0.254 3.856 4.120 -0.017 0.000 0.245 19 V C 2.393 178.550 176.094 0.105 0.000 1.044 19 V CA 1.922 64.362 62.300 0.233 0.000 1.036 19 V CB -0.770 31.175 31.823 0.204 0.000 0.664 19 V HN 0.383 nan 8.190 nan 0.000 0.453 20 Q N 0.776 120.631 119.800 0.092 0.000 2.096 20 Q HA -0.230 4.100 4.340 -0.017 0.000 0.204 20 Q C 2.368 178.382 176.000 0.022 0.000 0.982 20 Q CA 1.796 57.633 55.803 0.058 0.000 0.850 20 Q CB -0.210 28.565 28.738 0.061 0.000 0.901 20 Q HN 0.574 nan 8.270 nan 0.000 0.422 21 R N 0.053 120.547 120.500 -0.009 0.000 2.237 21 R HA -0.062 4.268 4.340 -0.017 0.000 0.219 21 R C 2.366 178.626 176.300 -0.066 0.000 1.080 21 R CA 1.210 57.280 56.100 -0.051 0.000 0.995 21 R CB -0.120 30.120 30.300 -0.101 0.000 0.875 21 R HN 0.310 nan 8.270 nan 0.000 0.462 22 S N -1.002 114.662 115.700 -0.059 0.000 2.496 22 S HA 0.078 4.538 4.470 -0.017 0.000 0.224 22 S C 1.495 176.096 174.600 0.002 0.000 0.996 22 S CA 0.486 58.664 58.200 -0.037 0.000 0.927 22 S CB 0.573 63.765 63.200 -0.013 0.000 0.774 22 S HN 0.453 nan 8.310 nan 0.000 0.524 23 G N 1.120 109.926 108.800 0.012 0.000 2.143 23 G HA2 -0.215 3.736 3.960 -0.017 0.000 0.249 23 G HA3 -0.215 3.736 3.960 -0.017 0.000 0.249 23 G C -0.012 174.904 174.900 0.026 0.000 0.981 23 G CA 0.087 45.198 45.100 0.019 0.000 0.665 23 G HN 0.625 nan 8.290 nan 0.000 0.528 24 L N 0.920 122.165 121.223 0.035 0.000 2.578 24 L HA 0.345 4.676 4.340 -0.017 0.000 0.279 24 L C 0.072 176.957 176.870 0.024 0.000 1.227 24 L CA 0.906 55.769 54.840 0.037 0.000 0.900 24 L CB 0.154 42.246 42.059 0.055 0.000 1.144 24 L HN 0.249 nan 8.230 nan 0.000 0.496 25 R N 4.269 124.776 120.500 0.012 0.000 2.740 25 R HA 0.619 4.949 4.340 -0.017 0.000 0.282 25 R C -0.806 175.485 176.300 -0.016 0.000 0.969 25 R CA -0.726 55.372 56.100 -0.003 0.000 0.918 25 R CB 1.736 32.033 30.300 -0.005 0.000 1.175 25 R HN 0.726 nan 8.270 nan 0.000 0.464 26 A N 1.976 124.777 122.820 -0.032 0.000 2.260 26 A HA 0.330 4.640 4.320 -0.017 0.000 0.308 26 A C 0.587 178.142 177.584 -0.049 0.000 1.254 26 A CA -0.403 51.607 52.037 -0.045 0.000 0.874 26 A CB 0.468 19.438 19.000 -0.050 0.000 1.153 26 A HN 0.781 nan 8.150 nan 0.000 0.527 27 E N 1.332 121.503 120.200 -0.050 0.000 2.127 27 E HA 0.130 4.470 4.350 -0.017 0.000 0.191 27 E C -0.483 176.094 176.600 -0.038 0.000 0.964 27 E CA 0.810 57.189 56.400 -0.035 0.000 0.832 27 E CB 0.415 30.103 29.700 -0.021 0.000 0.790 27 E HN 0.453 nan 8.360 nan 0.000 0.465 28 V N 1.787 121.653 119.914 -0.080 0.000 2.668 28 V HA 0.287 4.397 4.120 -0.017 0.000 0.304 28 V C -0.958 175.056 176.094 -0.133 0.000 1.071 28 V CA -0.521 61.730 62.300 -0.081 0.000 0.894 28 V CB 2.093 33.880 31.823 -0.060 0.000 1.008 28 V HN 0.102 nan 8.190 nan 0.000 0.425 29 L N 4.928 126.111 121.223 -0.066 0.000 2.433 29 L HA 0.596 4.926 4.340 -0.017 0.000 0.256 29 L C -0.185 176.676 176.870 -0.015 0.000 1.063 29 L CA -0.102 54.704 54.840 -0.056 0.000 0.922 29 L CB 1.235 43.274 42.059 -0.033 0.000 1.238 29 L HN 0.660 nan 8.230 nan 0.000 0.466 30 E N 2.489 122.688 120.200 -0.002 0.000 2.320 30 E HA 0.494 4.834 4.350 -0.017 0.000 0.264 30 E C -2.606 174.012 176.600 0.029 0.000 0.923 30 E CA -2.283 54.141 56.400 0.041 0.000 0.796 30 E CB 2.105 31.872 29.700 0.111 0.000 1.262 30 E HN 0.139 nan 8.360 nan 0.000 0.428 31 P HA 0.046 nan 4.420 nan 0.000 0.271 31 P C 0.416 177.710 177.300 -0.010 0.000 1.226 31 P CA 0.895 63.982 63.100 -0.022 0.000 0.765 31 P CB 0.474 32.149 31.700 -0.041 0.000 0.835 32 G N 1.841 110.621 108.800 -0.033 0.000 2.184 32 G HA2 -0.275 3.675 3.960 -0.017 0.000 0.264 32 G HA3 -0.275 3.675 3.960 -0.017 0.000 0.264 32 G C -0.344 174.627 174.900 0.118 0.000 0.975 32 G CA 0.198 45.293 45.100 -0.008 0.000 0.642 32 G HN 0.588 nan 8.290 nan 0.000 0.536 33 Y N -0.289 119.990 120.300 -0.034 0.000 2.348 33 Y HA 0.488 5.028 4.550 -0.016 0.000 0.321 33 Y C -0.536 175.361 175.900 -0.005 0.000 1.163 33 Y CA -0.755 57.335 58.100 -0.017 0.000 1.070 33 Y CB 1.508 39.956 38.460 -0.020 0.000 1.250 33 Y HN 0.917 nan 8.280 nan 0.000 0.425 34 V N 4.008 123.589 119.914 -0.555 0.000 2.789 34 V HA 0.791 4.902 4.120 -0.017 0.000 0.311 34 V C -1.282 174.431 176.094 -0.634 0.000 1.073 34 V CA -1.012 60.986 62.300 -0.504 0.000 0.921 34 V CB 2.074 33.779 31.823 -0.197 0.000 1.009 34 V HN 0.877 nan 8.190 nan 0.000 0.426 35 R N 3.443 123.655 120.500 -0.481 0.000 2.514 35 R HA 0.800 5.130 4.340 -0.017 0.000 0.296 35 R C -1.790 174.424 176.300 -0.143 0.000 1.012 35 R CA -0.619 55.305 56.100 -0.293 0.000 0.897 35 R CB 1.741 31.896 30.300 -0.241 0.000 1.184 35 R HN 0.951 nan 8.270 nan 0.000 0.440 36 L N 2.965 124.136 121.223 -0.086 0.000 2.323 36 L HA 0.681 5.011 4.340 -0.017 0.000 0.265 36 L C -0.363 176.496 176.870 -0.019 0.000 1.012 36 L CA -1.199 53.614 54.840 -0.045 0.000 0.820 36 L CB 2.212 44.252 42.059 -0.032 0.000 1.334 36 L HN 0.533 nan 8.230 nan 0.000 0.427 37 R N 1.878 122.374 120.500 -0.006 0.000 2.532 37 R HA 0.579 4.909 4.340 -0.017 0.000 0.297 37 R C -1.475 174.836 176.300 0.018 0.000 0.984 37 R CA -0.731 55.374 56.100 0.007 0.000 0.884 37 R CB 1.930 32.234 30.300 0.007 0.000 1.182 37 R HN 0.586 nan 8.270 nan 0.000 0.442 38 M N 7.068 126.684 119.600 0.027 0.000 2.101 38 M HA 0.447 4.917 4.480 -0.017 0.000 0.340 38 M C -2.374 173.947 176.300 0.036 0.000 1.057 38 M CA -2.480 52.843 55.300 0.038 0.000 0.984 38 M CB 1.485 34.117 32.600 0.053 0.000 1.560 38 M HN 0.371 nan 8.290 nan 0.000 0.435 39 P HA 0.169 nan 4.420 nan 0.000 0.271 39 P C 0.256 177.576 177.300 0.033 0.000 1.218 39 P CA 0.090 63.206 63.100 0.027 0.000 0.780 39 P CB 0.849 32.562 31.700 0.022 0.000 0.901 40 G N 2.308 111.126 108.800 0.030 0.000 2.394 40 G HA2 -0.048 3.902 3.960 -0.017 0.000 0.215 40 G HA3 -0.048 3.902 3.960 -0.017 0.000 0.215 40 G C 0.700 175.617 174.900 0.029 0.000 1.165 40 G CA 0.489 45.609 45.100 0.033 0.000 0.784 40 G HN 0.787 nan 8.290 nan 0.000 0.535 41 A N -0.088 122.745 122.820 0.021 0.000 2.548 41 A HA 0.473 4.783 4.320 -0.017 0.000 0.247 41 A C 1.711 179.303 177.584 0.013 0.000 1.067 41 A CA 1.051 53.097 52.037 0.015 0.000 0.757 41 A CB -0.524 18.483 19.000 0.011 0.000 0.996 41 A HN 1.780 nan 8.150 nan 0.000 0.504 42 G N 2.348 111.153 108.800 0.009 0.000 2.225 42 G HA2 -0.301 3.649 3.960 -0.017 0.000 0.254 42 G HA3 -0.301 3.649 3.960 -0.017 0.000 0.254 42 G C 0.418 175.323 174.900 0.008 0.000 0.988 42 G CA 0.759 45.860 45.100 0.002 0.000 0.625 42 G HN 0.853 nan 8.290 nan 0.000 0.527 43 N N 0.351 119.069 118.700 0.030 0.000 2.234 43 N HA 0.291 5.021 4.740 -0.017 0.000 0.227 43 N C 0.339 175.906 175.510 0.094 0.000 1.151 43 N CA 0.030 53.119 53.050 0.065 0.000 0.865 43 N CB 0.704 39.237 38.487 0.076 0.000 1.066 43 N HN 0.632 nan 8.380 nan 0.000 0.515 44 E N 1.439 121.676 120.200 0.060 0.000 2.390 44 E HA 0.016 4.357 4.350 -0.017 0.000 0.261 44 E C -0.016 176.633 176.600 0.082 0.000 1.076 44 E CA -0.416 56.021 56.400 0.063 0.000 0.905 44 E CB 0.579 30.297 29.700 0.029 0.000 0.984 44 E HN 0.275 nan 8.360 nan 0.000 0.427 45 N N 1.692 120.458 118.700 0.110 0.000 2.669 45 N HA -0.034 4.696 4.740 -0.017 0.000 0.306 45 N C 0.914 176.498 175.510 0.122 0.000 1.352 45 N CA 0.201 53.356 53.050 0.174 0.000 0.886 45 N CB -0.377 38.309 38.487 0.333 0.000 1.107 45 N HN 0.650 nan 8.380 nan 0.000 0.534 46 H N -1.144 117.929 119.070 0.004 0.000 2.555 46 H HA 0.155 4.702 4.556 -0.016 0.000 0.269 46 H C 0.829 176.157 175.328 0.000 0.000 0.988 46 H CA 0.623 56.666 56.048 -0.009 0.000 1.178 46 H CB -0.384 29.370 29.762 -0.013 0.000 1.373 46 H HN 0.651 nan 8.280 nan 0.000 0.588 47 I N -3.782 116.532 120.570 -0.427 0.000 3.491 47 I HA 0.564 4.724 4.170 -0.017 0.000 0.332 47 I C 0.830 176.855 176.117 -0.153 0.000 1.565 47 I CA -0.265 60.849 61.300 -0.310 0.000 1.050 47 I CB 0.680 38.417 38.000 -0.438 0.000 1.348 47 I HN 0.146 nan 8.210 nan 0.000 0.506 48 G N 1.971 110.718 108.800 -0.088 0.000 2.160 48 G HA2 -0.265 3.685 3.960 -0.017 0.000 0.251 48 G HA3 -0.265 3.685 3.960 -0.017 0.000 0.251 48 G C 0.051 174.935 174.900 -0.027 0.000 1.008 48 G CA 0.425 45.499 45.100 -0.043 0.000 0.724 48 G HN 0.889 nan 8.290 nan 0.000 0.514 49 S N -1.627 114.059 115.700 -0.025 0.000 2.697 49 S HA 0.780 5.241 4.470 -0.017 0.000 0.289 49 S C 0.010 174.632 174.600 0.037 0.000 1.149 49 S CA -0.269 57.933 58.200 0.003 0.000 0.850 49 S CB 1.721 64.916 63.200 -0.007 0.000 1.151 49 S HN 0.982 nan 8.310 nan 0.000 0.491 50 M N 2.484 122.115 119.600 0.053 0.000 2.252 50 M HA 0.231 4.701 4.480 -0.017 0.000 0.348 50 M C -0.863 175.499 176.300 0.104 0.000 1.334 50 M CA -0.326 55.025 55.300 0.085 0.000 1.071 50 M CB 0.154 32.802 32.600 0.080 0.000 1.763 50 M HN 0.812 nan 8.290 nan 0.000 0.452 51 Y N 4.730 125.047 120.300 0.028 0.000 2.597 51 Y HA 0.205 4.745 4.550 -0.017 0.000 0.336 51 Y C 0.860 176.771 175.900 0.018 0.000 1.216 51 Y CA 0.424 58.536 58.100 0.020 0.000 1.463 51 Y CB 0.781 39.261 38.460 0.033 0.000 1.303 51 Y HN 0.868 nan 8.280 nan 0.000 0.576 52 A N 4.769 127.070 122.820 -0.866 0.000 1.948 52 A HA -0.197 4.114 4.320 -0.017 0.000 0.220 52 A C 2.253 179.528 177.584 -0.516 0.000 1.177 52 A CA 2.050 53.625 52.037 -0.770 0.000 0.636 52 A CB -1.555 16.856 19.000 -0.983 0.000 0.815 52 A HN 1.094 nan 8.150 nan 0.000 0.449 53 G N -0.984 107.166 108.800 -1.083 0.000 2.422 53 G HA2 0.065 4.015 3.960 -0.017 0.000 0.218 53 G HA3 0.065 4.015 3.960 -0.017 0.000 0.218 53 G C 1.635 176.651 174.900 0.194 0.000 1.140 53 G CA 1.277 46.269 45.100 -0.181 0.000 0.775 53 G HN 0.801 nan 8.290 nan 0.000 0.545 54 A N 0.446 123.355 122.820 0.148 0.000 1.929 54 A HA 0.228 4.538 4.320 -0.017 0.000 0.216 54 A C 2.377 180.067 177.584 0.176 0.000 1.176 54 A CA 0.851 53.009 52.037 0.201 0.000 0.628 54 A CB -0.305 18.799 19.000 0.174 0.000 0.816 54 A HN 0.328 nan 8.150 nan 0.000 0.444 55 L N -1.884 119.433 121.223 0.157 0.000 2.046 55 L HA -0.145 4.185 4.340 -0.017 0.000 0.208 55 L C 2.451 179.434 176.870 0.189 0.000 1.077 55 L CA 1.575 56.525 54.840 0.183 0.000 0.747 55 L CB -0.516 41.714 42.059 0.284 0.000 0.896 55 L HN 0.534 nan 8.230 nan 0.000 0.432 56 F N 0.737 120.761 119.950 0.123 0.000 2.102 56 F HA -0.253 4.262 4.527 -0.020 0.000 0.298 56 F C 2.460 178.313 175.800 0.088 0.000 1.105 56 F CA 2.092 60.150 58.000 0.096 0.000 1.239 56 F CB -0.415 38.639 39.000 0.090 0.000 0.991 56 F HN -0.072 nan 8.300 nan 0.000 0.474 57 T N 1.447 116.154 114.554 0.256 0.000 2.720 57 T HA -0.215 4.125 4.350 -0.017 0.000 0.268 57 T C 1.844 176.556 174.700 0.020 0.000 1.037 57 T CA 1.549 63.755 62.100 0.178 0.000 1.144 57 T CB -0.616 68.465 68.868 0.355 0.000 0.864 57 T HN 0.264 nan 8.240 nan 0.000 0.444 58 L N 1.334 122.579 121.223 0.036 0.000 2.083 58 L HA 0.079 4.410 4.340 -0.017 0.000 0.209 58 L C 2.489 179.326 176.870 -0.055 0.000 1.083 58 L CA 1.824 56.668 54.840 0.007 0.000 0.752 58 L CB -0.889 41.189 42.059 0.031 0.000 0.899 58 L HN 0.218 nan 8.230 nan 0.000 0.433 59 A N -1.368 121.377 122.820 -0.126 0.000 2.016 59 A HA -0.111 4.199 4.320 -0.017 0.000 0.217 59 A C 2.281 179.731 177.584 -0.224 0.000 1.162 59 A CA 1.206 53.141 52.037 -0.169 0.000 0.662 59 A CB -0.510 18.366 19.000 -0.205 0.000 0.812 59 A HN 0.518 nan 8.150 nan 0.000 0.450 60 E N 0.480 120.458 120.200 -0.370 0.000 2.076 60 E HA -0.074 4.266 4.350 -0.017 0.000 0.190 60 E C 1.956 178.508 176.600 -0.080 0.000 0.979 60 E CA 0.744 56.956 56.400 -0.314 0.000 0.807 60 E CB -0.277 29.114 29.700 -0.515 0.000 0.761 60 E HN 0.614 nan 8.360 nan 0.000 0.454 61 L N 0.751 121.944 121.223 -0.050 0.000 2.081 61 L HA -0.165 4.165 4.340 -0.017 0.000 0.212 61 L C -0.530 176.349 176.870 0.016 0.000 1.080 61 L CA 1.344 56.188 54.840 0.007 0.000 0.754 61 L CB -1.474 40.598 42.059 0.022 0.000 0.893 61 L HN 0.145 nan 8.230 nan 0.000 0.433 62 P HA -0.138 nan 4.420 nan 0.000 0.219 62 P C 1.580 178.900 177.300 0.032 0.000 1.146 62 P CA 1.573 64.679 63.100 0.010 0.000 0.808 62 P CB -0.163 31.538 31.700 0.001 0.000 0.779 63 G N -0.116 108.711 108.800 0.044 0.000 2.459 63 G HA2 -0.227 3.723 3.960 -0.017 0.000 0.217 63 G HA3 -0.227 3.723 3.960 -0.017 0.000 0.217 63 G C 1.759 176.643 174.900 -0.026 0.000 1.183 63 G CA 0.998 46.075 45.100 -0.040 0.000 0.776 63 G HN 0.358 nan 8.290 nan 0.000 0.552 64 G N 0.774 109.597 108.800 0.039 0.000 2.394 64 G HA2 0.156 4.107 3.960 -0.017 0.000 0.215 64 G HA3 0.156 4.107 3.960 -0.017 0.000 0.215 64 G C 2.054 177.043 174.900 0.149 0.000 1.165 64 G CA 1.410 46.561 45.100 0.086 0.000 0.784 64 G HN 0.636 nan 8.290 nan 0.000 0.535 65 A N 0.543 123.420 122.820 0.096 0.000 1.877 65 A HA 0.040 4.350 4.320 -0.017 0.000 0.216 65 A C 2.331 179.972 177.584 0.095 0.000 1.186 65 A CA 1.639 53.724 52.037 0.081 0.000 0.620 65 A CB -0.499 18.520 19.000 0.032 0.000 0.822 65 A HN 0.386 nan 8.150 nan 0.000 0.443 66 L N -1.656 119.623 121.223 0.094 0.000 2.141 66 L HA -0.025 4.305 4.340 -0.017 0.000 0.209 66 L C 2.134 179.123 176.870 0.199 0.000 1.094 66 L CA 1.805 56.705 54.840 0.101 0.000 0.763 66 L CB -0.786 41.325 42.059 0.087 0.000 0.908 66 L HN 0.458 nan 8.230 nan 0.000 0.437 67 F N -0.409 119.624 119.950 0.139 0.000 2.102 67 F HA -0.224 4.296 4.527 -0.012 0.000 0.298 67 F C 2.085 178.041 175.800 0.260 0.000 1.105 67 F CA 1.746 59.902 58.000 0.260 0.000 1.239 67 F CB -0.252 38.762 39.000 0.023 0.000 0.991 67 F HN 0.003 nan 8.300 nan 0.000 0.474 68 L N -0.099 121.269 121.223 0.242 0.000 2.191 68 L HA -0.184 4.146 4.340 -0.017 0.000 0.212 68 L C 2.388 179.276 176.870 0.030 0.000 1.103 68 L CA 1.780 56.699 54.840 0.130 0.000 0.769 68 L CB -1.087 41.077 42.059 0.175 0.000 0.908 68 L HN 0.385 nan 8.230 nan 0.000 0.438 69 T N -6.121 108.450 114.554 0.028 0.000 3.057 69 T HA 0.062 4.402 4.350 -0.017 0.000 0.254 69 T C 1.625 176.300 174.700 -0.042 0.000 1.094 69 T CA 0.763 62.863 62.100 -0.000 0.000 1.088 69 T CB 0.332 69.202 68.868 0.004 0.000 0.934 69 T HN 0.161 nan 8.240 nan 0.000 0.497 70 S N -0.289 115.359 115.700 -0.086 0.000 2.613 70 S HA 0.437 4.897 4.470 -0.017 0.000 0.235 70 S C -0.036 174.367 174.600 -0.329 0.000 1.073 70 S CA -0.575 57.488 58.200 -0.228 0.000 0.899 70 S CB 0.062 63.056 63.200 -0.344 0.000 0.818 70 S HN 0.433 nan 8.310 nan 0.000 0.484 71 F N 2.387 122.142 119.950 -0.325 0.000 2.411 71 F HA 0.430 4.950 4.527 -0.012 0.000 0.324 71 F C 0.502 176.126 175.800 -0.294 0.000 1.086 71 F CA -1.196 56.600 58.000 -0.341 0.000 1.028 71 F CB 0.456 38.929 39.000 -0.877 0.000 1.284 71 F HN -0.092 nan 8.300 nan 0.000 0.501 72 D N 0.468 120.875 120.400 0.012 0.000 2.422 72 D HA 0.050 4.681 4.640 -0.017 0.000 0.227 72 D C 0.882 177.220 176.300 0.064 0.000 1.190 72 D CA 0.086 53.961 54.000 -0.209 0.000 0.905 72 D CB 0.726 41.356 40.800 -0.284 0.000 1.034 72 D HN 0.538 nan 8.370 nan 0.000 0.507 73 S N 2.299 118.015 115.700 0.026 0.000 2.515 73 S HA -0.037 4.423 4.470 -0.017 0.000 0.231 73 S C 1.774 176.457 174.600 0.139 0.000 0.987 73 S CA 0.435 58.786 58.200 0.251 0.000 0.936 73 S CB 0.171 63.541 63.200 0.283 0.000 0.766 73 S HN 0.388 nan 8.310 nan 0.000 0.528 74 A N 1.600 124.404 122.820 -0.027 0.000 2.072 74 A HA 0.238 4.548 4.320 -0.017 0.000 0.216 74 A C 2.216 179.652 177.584 -0.246 0.000 1.156 74 A CA 0.777 52.725 52.037 -0.148 0.000 0.701 74 A CB -0.336 18.587 19.000 -0.129 0.000 0.816 74 A HN 0.523 nan 8.150 nan 0.000 0.458 75 R N -2.502 117.885 120.500 -0.189 0.000 2.250 75 R HA 0.290 4.620 4.340 -0.017 0.000 0.194 75 R C -0.734 175.391 176.300 -0.291 0.000 0.927 75 R CA 0.213 56.086 56.100 -0.378 0.000 1.052 75 R CB 0.293 30.206 30.300 -0.645 0.000 1.055 75 R HN 0.358 nan 8.270 nan 0.000 0.537 76 F N -0.739 119.476 119.950 0.442 0.000 2.640 76 F HA 0.420 4.936 4.527 -0.018 0.000 0.324 76 F C -0.815 175.407 175.800 0.703 0.000 1.077 76 F CA -1.229 57.064 58.000 0.488 0.000 0.965 76 F CB 1.417 40.605 39.000 0.313 0.000 1.351 76 F HN -0.071 nan 8.300 nan 0.000 0.487 77 Y N -0.950 119.594 120.300 0.407 0.000 2.552 77 Y HA 0.786 5.323 4.550 -0.022 0.000 0.337 77 Y C -3.512 172.184 175.900 -0.340 0.000 1.094 77 Y CA -2.859 55.212 58.100 -0.049 0.000 1.028 77 Y CB 1.584 39.965 38.460 -0.130 0.000 1.321 77 Y HN 0.262 nan 8.280 nan 0.000 0.456 78 P HA 0.569 nan 4.420 nan 0.000 0.290 78 P C -1.067 176.121 177.300 -0.187 0.000 1.283 78 P CA -0.403 62.399 63.100 -0.497 0.000 0.869 78 P CB 2.768 34.024 31.700 -0.741 0.000 1.100 79 I N 1.538 122.038 120.570 -0.116 0.000 2.478 79 I HA 0.235 4.395 4.170 -0.017 0.000 0.287 79 I C -0.017 176.095 176.117 -0.009 0.000 1.042 79 I CA -1.241 60.040 61.300 -0.032 0.000 1.067 79 I CB 2.529 40.504 38.000 -0.041 0.000 1.233 79 I HN 0.044 nan 8.210 nan 0.000 0.431 80 V N 7.692 127.612 119.914 0.011 0.000 2.432 80 V HA 0.264 4.374 4.120 -0.017 0.000 0.271 80 V C 0.887 176.895 176.094 -0.142 0.000 1.046 80 V CA 0.011 62.250 62.300 -0.101 0.000 0.945 80 V CB 1.019 32.810 31.823 -0.055 0.000 0.992 80 V HN 0.680 nan 8.190 nan 0.000 0.471 81 K N 5.009 125.280 120.400 -0.215 0.000 2.099 81 K HA 0.183 4.493 4.320 -0.017 0.000 0.203 81 K C 0.407 176.925 176.600 -0.137 0.000 1.047 81 K CA 1.055 57.252 56.287 -0.151 0.000 0.963 81 K CB 0.137 32.545 32.500 -0.153 0.000 0.759 81 K HN 0.958 nan 8.250 nan 0.000 0.451 82 E N -0.953 119.134 120.200 -0.187 0.000 2.409 82 E HA 0.468 4.808 4.350 -0.017 0.000 0.280 82 E C -1.178 175.328 176.600 -0.156 0.000 1.079 82 E CA -0.644 55.680 56.400 -0.128 0.000 0.840 82 E CB 1.388 31.030 29.700 -0.095 0.000 1.309 82 E HN -0.171 nan 8.360 nan 0.000 0.447 83 M N 1.008 120.574 119.600 -0.056 0.000 2.378 83 M HA 0.423 4.893 4.480 -0.017 0.000 0.289 83 M C -1.416 174.896 176.300 0.021 0.000 1.136 83 M CA -0.620 54.661 55.300 -0.030 0.000 0.917 83 M CB 2.969 35.611 32.600 0.071 0.000 1.669 83 M HN 0.596 nan 8.290 nan 0.000 0.461 84 T N 3.747 118.287 114.554 -0.023 0.000 2.824 84 T HA 0.640 4.980 4.350 -0.017 0.000 0.282 84 T C -1.099 173.558 174.700 -0.072 0.000 0.993 84 T CA -0.639 61.444 62.100 -0.029 0.000 0.967 84 T CB 1.417 70.256 68.868 -0.049 0.000 0.960 84 T HN 0.340 nan 8.240 nan 0.000 0.441 85 L N 2.958 124.113 121.223 -0.113 0.000 2.346 85 L HA 0.612 4.942 4.340 -0.017 0.000 0.276 85 L C 0.013 176.585 176.870 -0.497 0.000 1.006 85 L CA -0.683 53.952 54.840 -0.342 0.000 0.817 85 L CB 1.962 43.763 42.059 -0.430 0.000 1.272 85 L HN 0.597 nan 8.230 nan 0.000 0.421 86 R N 2.741 122.919 120.500 -0.536 0.000 2.409 86 R HA 0.472 4.802 4.340 -0.017 0.000 0.313 86 R C -1.497 174.513 176.300 -0.482 0.000 0.953 86 R CA -0.473 55.401 56.100 -0.377 0.000 0.849 86 R CB 0.961 31.161 30.300 -0.168 0.000 1.171 86 R HN 0.273 nan 8.270 nan 0.000 0.458 87 F N 4.701 124.660 119.950 0.014 0.000 2.335 87 F HA 0.397 4.913 4.527 -0.018 0.000 0.365 87 F C 1.338 177.146 175.800 0.013 0.000 1.122 87 F CA -0.584 57.424 58.000 0.013 0.000 1.151 87 F CB 1.173 40.181 39.000 0.013 0.000 1.282 87 F HN 0.477 nan 8.300 nan 0.000 0.513 88 R N 1.731 122.296 120.500 0.109 0.000 2.080 88 R HA 0.203 4.533 4.340 -0.017 0.000 0.222 88 R C 0.266 176.613 176.300 0.078 0.000 1.107 88 R CA 0.739 56.882 56.100 0.072 0.000 0.980 88 R CB 0.231 30.551 30.300 0.033 0.000 0.879 88 R HN 0.489 nan 8.270 nan 0.000 0.439 89 R N -0.131 120.422 120.500 0.087 0.000 2.739 89 R HA 0.333 4.663 4.340 -0.017 0.000 0.271 89 R C -2.856 173.487 176.300 0.071 0.000 1.010 89 R CA -2.157 53.983 56.100 0.066 0.000 0.897 89 R CB 1.254 31.581 30.300 0.046 0.000 1.236 89 R HN -0.136 nan 8.270 nan 0.000 0.466 90 P HA 0.005 nan 4.420 nan 0.000 0.263 90 P C -1.041 176.284 177.300 0.042 0.000 1.195 90 P CA 0.205 63.325 63.100 0.034 0.000 0.762 90 P CB 0.605 32.312 31.700 0.012 0.000 0.799 91 A N 4.487 127.337 122.820 0.050 0.000 2.391 91 A HA 0.287 4.597 4.320 -0.017 0.000 0.316 91 A C 0.098 177.705 177.584 0.039 0.000 1.381 91 A CA -0.300 51.769 52.037 0.054 0.000 0.998 91 A CB -0.205 18.841 19.000 0.077 0.000 1.147 91 A HN 0.412 nan 8.150 nan 0.000 0.545 92 K N 1.862 122.281 120.400 0.031 0.000 2.164 92 K HA 0.685 4.995 4.320 -0.017 0.000 0.258 92 K C 0.643 177.258 176.600 0.025 0.000 0.951 92 K CA 0.181 56.483 56.287 0.024 0.000 0.844 92 K CB 1.837 34.347 32.500 0.016 0.000 1.099 92 K HN 1.293 nan 8.250 nan 0.000 0.435 93 G N 2.166 110.980 108.800 0.023 0.000 2.693 93 G HA2 -0.215 3.735 3.960 -0.017 0.000 0.226 93 G HA3 -0.215 3.735 3.960 -0.017 0.000 0.226 93 G C -1.119 173.797 174.900 0.027 0.000 1.354 93 G CA -0.733 44.380 45.100 0.022 0.000 0.873 93 G HN 0.618 nan 8.290 nan 0.000 0.562 94 D N 0.413 120.828 120.400 0.025 0.000 2.389 94 D HA 0.499 5.129 4.640 -0.017 0.000 0.247 94 D C 0.722 177.039 176.300 0.029 0.000 1.128 94 D CA 0.194 54.210 54.000 0.027 0.000 0.884 94 D CB 0.794 41.607 40.800 0.022 0.000 1.194 94 D HN 0.431 nan 8.370 nan 0.000 0.441 95 I N 1.981 122.571 120.570 0.033 0.000 2.530 95 I HA 0.376 4.536 4.170 -0.017 0.000 0.297 95 I C 0.585 176.719 176.117 0.029 0.000 1.011 95 I CA -0.595 60.726 61.300 0.035 0.000 1.107 95 I CB 1.491 39.519 38.000 0.047 0.000 1.285 95 I HN 0.121 nan 8.210 nan 0.000 0.436 96 R N 2.831 123.346 120.500 0.025 0.000 2.892 96 R HA 0.874 5.204 4.340 -0.017 0.000 0.265 96 R C -1.315 174.994 176.300 0.015 0.000 1.025 96 R CA -0.960 55.150 56.100 0.018 0.000 0.982 96 R CB 3.062 33.373 30.300 0.019 0.000 1.185 96 R HN 0.394 nan 8.270 nan 0.000 0.484 97 V N 0.767 120.683 119.914 0.003 0.000 2.932 97 V HA 0.364 4.474 4.120 -0.017 0.000 0.307 97 V C -1.522 174.563 176.094 -0.014 0.000 1.147 97 V CA -0.499 61.801 62.300 0.000 0.000 0.951 97 V CB 2.382 34.200 31.823 -0.009 0.000 1.031 97 V HN 0.754 nan 8.190 nan 0.000 0.426 98 E N 3.705 123.914 120.200 0.015 0.000 2.238 98 E HA 0.821 5.161 4.350 -0.017 0.000 0.267 98 E C -0.865 175.760 176.600 0.041 0.000 0.887 98 E CA -0.750 55.666 56.400 0.026 0.000 0.769 98 E CB 2.285 32.095 29.700 0.183 0.000 1.187 98 E HN 0.967 nan 8.360 nan 0.000 0.416 99 A N 3.214 126.041 122.820 0.012 0.000 2.398 99 A HA 0.702 5.012 4.320 -0.017 0.000 0.301 99 A C -0.825 176.823 177.584 0.105 0.000 1.041 99 A CA -0.679 51.390 52.037 0.054 0.000 0.711 99 A CB 1.190 20.206 19.000 0.025 0.000 1.240 99 A HN 0.604 nan 8.150 nan 0.000 0.420 100 R N 0.714 121.288 120.500 0.124 0.000 2.795 100 R HA 0.830 5.161 4.340 -0.017 0.000 0.275 100 R C -1.637 174.703 176.300 0.065 0.000 0.981 100 R CA -0.754 55.421 56.100 0.125 0.000 0.917 100 R CB 2.287 32.665 30.300 0.130 0.000 1.202 100 R HN 0.575 nan 8.270 nan 0.000 0.469 101 L N 2.743 123.977 121.223 0.019 0.000 2.727 101 L HA 0.154 4.484 4.340 -0.017 0.000 0.255 101 L C -1.248 175.560 176.870 -0.103 0.000 0.983 101 L CA -0.791 54.024 54.840 -0.042 0.000 0.945 101 L CB 1.701 43.719 42.059 -0.069 0.000 1.242 101 L HN 0.794 nan 8.230 nan 0.000 0.449 102 D N 1.755 122.102 120.400 -0.089 0.000 2.378 102 D HA 0.192 4.823 4.640 -0.017 0.000 0.238 102 D C 1.248 177.444 176.300 -0.173 0.000 1.180 102 D CA 0.251 54.184 54.000 -0.111 0.000 0.895 102 D CB 1.310 42.060 40.800 -0.082 0.000 1.192 102 D HN 0.433 nan 8.370 nan 0.000 0.438 103 A N 1.012 123.725 122.820 -0.178 0.000 1.978 103 A HA -0.280 4.030 4.320 -0.017 0.000 0.220 103 A C 2.041 179.499 177.584 -0.208 0.000 1.170 103 A CA 1.971 53.871 52.037 -0.229 0.000 0.636 103 A CB -1.043 17.837 19.000 -0.201 0.000 0.810 103 A HN 0.843 nan 8.150 nan 0.000 0.448 104 E N -0.641 119.470 120.200 -0.149 0.000 2.051 104 E HA -0.257 4.083 4.350 -0.017 0.000 0.192 104 E C 2.227 178.754 176.600 -0.122 0.000 0.991 104 E CA 1.413 57.742 56.400 -0.118 0.000 0.799 104 E CB -0.090 29.560 29.700 -0.083 0.000 0.748 104 E HN 0.457 nan 8.360 nan 0.000 0.449 105 R N 0.450 120.873 120.500 -0.128 0.000 2.081 105 R HA -0.095 4.235 4.340 -0.017 0.000 0.235 105 R C 2.122 178.317 176.300 -0.176 0.000 1.131 105 R CA 1.340 57.369 56.100 -0.119 0.000 0.960 105 R CB -0.355 29.884 30.300 -0.101 0.000 0.856 105 R HN 0.279 nan 8.270 nan 0.000 0.436 106 I N 0.573 120.967 120.570 -0.293 0.000 2.226 106 I HA -0.229 3.931 4.170 -0.017 0.000 0.245 106 I C 2.147 178.114 176.117 -0.250 0.000 1.100 106 I CA 1.437 62.470 61.300 -0.445 0.000 1.374 106 I CB -0.962 36.630 38.000 -0.680 0.000 1.057 106 I HN 0.248 nan 8.210 nan 0.000 0.413 107 R N 0.502 120.884 120.500 -0.197 0.000 2.073 107 R HA -0.172 4.158 4.340 -0.017 0.000 0.234 107 R C 2.310 178.572 176.300 -0.063 0.000 1.134 107 R CA 1.289 57.322 56.100 -0.112 0.000 0.952 107 R CB -0.295 29.940 30.300 -0.108 0.000 0.850 107 R HN 0.521 nan 8.270 nan 0.000 0.433 108 Q N 0.556 120.316 119.800 -0.066 0.000 2.030 108 Q HA -0.163 4.167 4.340 -0.017 0.000 0.204 108 Q C 2.318 178.300 176.000 -0.031 0.000 0.986 108 Q CA 1.442 57.223 55.803 -0.036 0.000 0.843 108 Q CB -0.227 28.491 28.738 -0.032 0.000 0.904 108 Q HN 0.325 nan 8.270 nan 0.000 0.420 109 L N 0.663 121.859 121.223 -0.045 0.000 2.012 109 L HA -0.225 4.105 4.340 -0.017 0.000 0.210 109 L C 2.227 179.030 176.870 -0.112 0.000 1.073 109 L CA 1.378 56.195 54.840 -0.039 0.000 0.748 109 L CB -0.400 41.653 42.059 -0.010 0.000 0.891 109 L HN 0.277 nan 8.230 nan 0.000 0.431 110 E N -0.880 119.235 120.200 -0.141 0.000 2.204 110 E HA -0.144 4.196 4.350 -0.017 0.000 0.194 110 E C 2.067 178.655 176.600 -0.019 0.000 0.989 110 E CA 1.384 57.611 56.400 -0.288 0.000 0.824 110 E CB -0.051 29.619 29.700 -0.050 0.000 0.756 110 E HN 0.459 nan 8.360 nan 0.000 0.477 111 T N 1.073 115.642 114.554 0.024 0.000 2.737 111 T HA -0.194 4.146 4.350 -0.017 0.000 0.265 111 T C 1.853 176.589 174.700 0.060 0.000 1.038 111 T CA 1.448 63.588 62.100 0.067 0.000 1.144 111 T CB -0.150 68.740 68.868 0.037 0.000 0.866 111 T HN 0.273 nan 8.240 nan 0.000 0.434 112 E N 0.926 121.138 120.200 0.021 0.000 2.051 112 E HA -0.125 4.215 4.350 -0.017 0.000 0.192 112 E C 2.371 178.991 176.600 0.033 0.000 0.991 112 E CA 1.074 57.488 56.400 0.024 0.000 0.799 112 E CB -0.236 29.471 29.700 0.012 0.000 0.748 112 E HN 0.446 nan 8.360 nan 0.000 0.449 113 A N 0.750 123.562 122.820 -0.014 0.000 1.902 113 A HA -0.088 4.222 4.320 -0.017 0.000 0.217 113 A C 2.414 180.131 177.584 0.222 0.000 1.181 113 A CA 1.743 53.787 52.037 0.012 0.000 0.623 113 A CB -1.195 17.637 19.000 -0.280 0.000 0.818 113 A HN 0.467 nan 8.150 nan 0.000 0.443 114 G N -0.538 108.447 108.800 0.310 0.000 2.404 114 G HA2 -0.183 3.767 3.960 -0.017 0.000 0.215 114 G HA3 -0.183 3.767 3.960 -0.017 0.000 0.215 114 G C 1.466 176.474 174.900 0.180 0.000 1.174 114 G CA 0.965 46.272 45.100 0.346 0.000 0.780 114 G HN 0.644 nan 8.290 nan 0.000 0.537 115 E N 0.164 120.440 120.200 0.128 0.000 2.028 115 E HA -0.041 4.299 4.350 -0.017 0.000 0.191 115 E C 2.607 179.251 176.600 0.072 0.000 0.988 115 E CA 0.653 57.104 56.400 0.085 0.000 0.799 115 E CB -0.054 29.685 29.700 0.064 0.000 0.755 115 E HN 0.316 nan 8.360 nan 0.000 0.447 116 R N -0.796 119.745 120.500 0.068 0.000 2.317 116 R HA 0.139 4.469 4.340 -0.017 0.000 0.208 116 R C 1.227 177.562 176.300 0.058 0.000 0.914 116 R CA 0.517 56.649 56.100 0.053 0.000 1.060 116 R CB 0.863 31.186 30.300 0.038 0.000 1.015 116 R HN 0.298 nan 8.270 nan 0.000 0.498 117 G N 2.026 110.878 108.800 0.086 0.000 2.241 117 G HA2 -0.344 3.606 3.960 -0.017 0.000 0.244 117 G HA3 -0.344 3.606 3.960 -0.017 0.000 0.244 117 G C 0.008 174.948 174.900 0.067 0.000 0.998 117 G CA 0.612 45.765 45.100 0.089 0.000 0.621 117 G HN 0.433 nan 8.290 nan 0.000 0.519 118 K N -1.409 119.015 120.400 0.040 0.000 2.597 118 K HA 0.810 5.120 4.320 -0.017 0.000 0.282 118 K C -0.960 175.639 176.600 -0.001 0.000 0.975 118 K CA -0.457 55.828 56.287 -0.002 0.000 0.867 118 K CB 1.434 33.920 32.500 -0.023 0.000 1.465 118 K HN 1.560 nan 8.250 nan 0.000 0.417 119 A N 1.062 123.878 122.820 -0.007 0.000 2.549 119 A HA 0.560 4.870 4.320 -0.017 0.000 0.297 119 A C -1.666 175.964 177.584 0.077 0.000 1.061 119 A CA -0.670 51.385 52.037 0.030 0.000 0.690 119 A CB 1.970 20.983 19.000 0.021 0.000 1.287 119 A HN 0.814 nan 8.150 nan 0.000 0.402 120 E N 0.396 120.647 120.200 0.084 0.000 2.191 120 E HA 0.699 5.039 4.350 -0.017 0.000 0.274 120 E C -1.447 175.268 176.600 0.191 0.000 0.948 120 E CA -0.486 55.955 56.400 0.069 0.000 0.802 120 E CB 1.249 30.953 29.700 0.008 0.000 1.137 120 E HN 0.756 nan 8.360 nan 0.000 0.397 121 Y N 0.087 120.428 120.300 0.067 0.000 2.670 121 Y HA 0.665 5.209 4.550 -0.010 0.000 0.334 121 Y C -1.223 174.780 175.900 0.171 0.000 1.185 121 Y CA -0.996 57.168 58.100 0.107 0.000 1.053 121 Y CB 1.013 39.550 38.460 0.128 0.000 1.298 121 Y HN 0.437 nan 8.280 nan 0.000 0.459 122 S N 1.377 117.259 115.700 0.304 0.000 2.651 122 S HA 0.845 5.305 4.470 -0.017 0.000 0.279 122 S C -1.877 172.917 174.600 0.323 0.000 1.148 122 S CA -1.010 57.320 58.200 0.217 0.000 0.837 122 S CB 2.052 65.288 63.200 0.059 0.000 1.138 122 S HN 0.854 nan 8.310 nan 0.000 0.478 123 L N 0.884 122.274 121.223 0.278 0.000 2.376 123 L HA 0.551 4.881 4.340 -0.017 0.000 0.275 123 L C -0.875 176.064 176.870 0.115 0.000 0.987 123 L CA -0.381 54.600 54.840 0.235 0.000 0.828 123 L CB 2.032 44.281 42.059 0.316 0.000 1.249 123 L HN 0.796 nan 8.230 nan 0.000 0.409 124 E N 5.236 125.484 120.200 0.079 0.000 2.141 124 E HA 0.552 4.892 4.350 -0.017 0.000 0.259 124 E C -1.161 175.457 176.600 0.030 0.000 0.883 124 E CA -0.381 56.039 56.400 0.034 0.000 0.744 124 E CB 1.900 31.615 29.700 0.025 0.000 1.150 124 E HN 0.400 nan 8.360 nan 0.000 0.420 125 L N 1.655 122.885 121.223 0.012 0.000 2.313 125 L HA 0.498 4.828 4.340 -0.017 0.000 0.268 125 L C -0.058 176.807 176.870 -0.008 0.000 1.010 125 L CA -1.083 53.763 54.840 0.010 0.000 0.814 125 L CB 1.499 43.562 42.059 0.007 0.000 1.304 125 L HN 0.331 nan 8.230 nan 0.000 0.441 126 Q N 1.594 121.395 119.800 0.002 0.000 2.330 126 Q HA 0.538 4.868 4.340 -0.017 0.000 0.269 126 Q C -1.587 174.415 176.000 0.003 0.000 1.022 126 Q CA -0.886 54.915 55.803 -0.003 0.000 0.796 126 Q CB 2.752 31.495 28.738 0.007 0.000 1.271 126 Q HN 0.292 nan 8.270 nan 0.000 0.450 127 L N 2.499 123.721 121.223 -0.002 0.000 2.275 127 L HA 0.447 4.777 4.340 -0.017 0.000 0.288 127 L C 0.287 177.169 176.870 0.021 0.000 1.046 127 L CA 0.032 54.879 54.840 0.011 0.000 0.805 127 L CB 1.441 43.510 42.059 0.016 0.000 1.193 127 L HN 0.646 nan 8.230 nan 0.000 0.426 128 T N -1.716 112.853 114.554 0.025 0.000 2.887 128 T HA 0.731 5.071 4.350 -0.017 0.000 0.288 128 T C -0.471 174.246 174.700 0.029 0.000 1.021 128 T CA -1.009 61.107 62.100 0.027 0.000 1.000 128 T CB 1.916 70.800 68.868 0.026 0.000 1.034 128 T HN 0.501 nan 8.240 nan 0.000 0.467 129 D N 0.110 120.527 120.400 0.029 0.000 2.466 129 D HA 0.186 4.816 4.640 -0.017 0.000 0.262 129 D C 1.117 177.431 176.300 0.024 0.000 1.177 129 D CA -0.943 53.074 54.000 0.028 0.000 1.035 129 D CB 0.447 41.264 40.800 0.028 0.000 1.105 129 D HN 0.713 nan 8.370 nan 0.000 0.551 130 E N -1.251 118.962 120.200 0.022 0.000 2.219 130 E HA -0.278 4.062 4.350 -0.017 0.000 0.198 130 E C 1.034 177.645 176.600 0.018 0.000 0.998 130 E CA 1.149 57.561 56.400 0.019 0.000 0.818 130 E CB 0.096 29.807 29.700 0.018 0.000 0.741 130 E HN 0.358 nan 8.360 nan 0.000 0.477 131 Q N -1.288 118.522 119.800 0.017 0.000 2.320 131 Q HA 0.198 4.528 4.340 -0.017 0.000 0.201 131 Q C 0.862 176.872 176.000 0.016 0.000 0.910 131 Q CA 0.648 56.461 55.803 0.015 0.000 0.946 131 Q CB 1.120 29.866 28.738 0.014 0.000 1.062 131 Q HN 0.406 nan 8.270 nan 0.000 0.503 132 G N 0.211 109.022 108.800 0.018 0.000 2.157 132 G HA2 -0.311 3.639 3.960 -0.017 0.000 0.248 132 G HA3 -0.311 3.639 3.960 -0.017 0.000 0.248 132 G C -0.003 174.908 174.900 0.018 0.000 0.979 132 G CA 0.212 45.323 45.100 0.019 0.000 0.650 132 G HN 0.297 nan 8.290 nan 0.000 0.529 133 E N 0.371 120.582 120.200 0.019 0.000 2.338 133 E HA 0.501 4.841 4.350 -0.017 0.000 0.272 133 E C 0.600 177.213 176.600 0.022 0.000 1.029 133 E CA -0.420 55.991 56.400 0.019 0.000 0.872 133 E CB 1.153 30.865 29.700 0.020 0.000 1.015 133 E HN 0.297 nan 8.360 nan 0.000 0.417 134 V N 6.557 126.483 119.914 0.019 0.000 2.415 134 V HA 0.014 4.124 4.120 -0.017 0.000 0.267 134 V C 1.238 177.347 176.094 0.024 0.000 1.042 134 V CA 0.291 62.602 62.300 0.018 0.000 1.000 134 V CB 0.532 32.362 31.823 0.011 0.000 1.015 134 V HN 0.711 nan 8.190 nan 0.000 0.478 135 V N 2.356 122.290 119.914 0.034 0.000 3.174 135 V HA 0.641 4.751 4.120 -0.017 0.000 0.254 135 V C 0.738 176.870 176.094 0.063 0.000 1.120 135 V CA 0.908 63.240 62.300 0.054 0.000 1.114 135 V CB -0.154 31.709 31.823 0.068 0.000 0.756 135 V HN 0.876 nan 8.190 nan 0.000 0.467 136 A N -0.474 122.359 122.820 0.023 0.000 2.612 136 A HA 0.782 5.092 4.320 -0.017 0.000 0.293 136 A C -1.146 176.391 177.584 -0.078 0.000 1.075 136 A CA -0.715 51.295 52.037 -0.044 0.000 0.680 136 A CB 1.472 20.448 19.000 -0.039 0.000 1.279 136 A HN 0.388 nan 8.150 nan 0.000 0.411 137 E N 0.313 120.429 120.200 -0.140 0.000 2.293 137 E HA 0.642 4.982 4.350 -0.017 0.000 0.270 137 E C -0.817 175.693 176.600 -0.150 0.000 0.879 137 E CA -0.709 55.626 56.400 -0.108 0.000 0.756 137 E CB 2.310 31.963 29.700 -0.078 0.000 1.208 137 E HN 0.806 nan 8.360 nan 0.000 0.428 138 S N 0.346 115.982 115.700 -0.106 0.000 2.568 138 S HA 0.877 5.337 4.470 -0.017 0.000 0.293 138 S C -0.985 173.572 174.600 -0.072 0.000 1.089 138 S CA -0.905 57.229 58.200 -0.111 0.000 0.945 138 S CB 1.996 65.124 63.200 -0.120 0.000 1.077 138 S HN 0.553 nan 8.310 nan 0.000 0.485 139 A N 0.865 123.640 122.820 -0.076 0.000 2.375 139 A HA 0.877 5.187 4.320 -0.017 0.000 0.295 139 A C -0.410 177.111 177.584 -0.105 0.000 1.066 139 A CA -0.522 51.477 52.037 -0.063 0.000 0.722 139 A CB 0.996 19.961 19.000 -0.058 0.000 1.206 139 A HN 1.727 nan 8.150 nan 0.000 0.435 140 A N 2.002 124.743 122.820 -0.132 0.000 2.343 140 A HA 0.710 5.020 4.320 -0.017 0.000 0.316 140 A C -1.115 176.178 177.584 -0.485 0.000 1.104 140 A CA -0.470 51.363 52.037 -0.340 0.000 0.768 140 A CB 1.005 19.768 19.000 -0.395 0.000 1.213 140 A HN 1.492 nan 8.150 nan 0.000 0.456 141 L N 2.944 123.839 121.223 -0.548 0.000 2.272 141 L HA 0.699 5.029 4.340 -0.017 0.000 0.289 141 L C -1.452 175.003 176.870 -0.692 0.000 1.032 141 L CA -0.105 54.460 54.840 -0.458 0.000 0.810 141 L CB 0.199 42.102 42.059 -0.261 0.000 1.205 141 L HN 0.626 nan 8.230 nan 0.000 0.422 142 Y N 2.668 122.692 120.300 -0.461 0.000 2.549 142 Y HA 0.603 5.145 4.550 -0.013 0.000 0.339 142 Y C -0.194 175.356 175.900 -0.582 0.000 1.053 142 Y CA -0.670 57.048 58.100 -0.636 0.000 1.105 142 Y CB 1.597 39.348 38.460 -1.182 0.000 1.258 142 Y HN 0.523 nan 8.280 nan 0.000 0.478 143 Q N 2.208 121.873 119.800 -0.224 0.000 2.309 143 Q HA 0.441 4.771 4.340 -0.017 0.000 0.270 143 Q C -1.946 173.983 176.000 -0.118 0.000 1.023 143 Q CA -1.056 54.660 55.803 -0.144 0.000 0.758 143 Q CB 1.559 30.226 28.738 -0.119 0.000 1.247 143 Q HN 0.716 nan 8.270 nan 0.000 0.455 144 L N 4.564 125.788 121.223 0.001 0.000 2.313 144 L HA 0.404 4.734 4.340 -0.017 0.000 0.282 144 L C -0.996 175.763 176.870 -0.186 0.000 1.092 144 L CA 0.365 55.166 54.840 -0.066 0.000 0.831 144 L CB 0.460 42.485 42.059 -0.057 0.000 1.159 144 L HN 0.571 nan 8.230 nan 0.000 0.442 145 R N 3.081 123.354 120.500 -0.378 0.000 2.562 145 R HA 0.509 4.839 4.340 -0.017 0.000 0.298 145 R C -0.561 175.626 176.300 -0.189 0.000 0.961 145 R CA -0.591 55.228 56.100 -0.468 0.000 0.881 145 R CB 1.680 31.337 30.300 -1.073 0.000 1.159 145 R HN 0.764 nan 8.270 nan 0.000 0.450 146 S N 1.170 116.958 115.700 0.147 0.000 2.554 146 S HA 0.374 4.834 4.470 -0.017 0.000 0.278 146 S C -0.002 174.727 174.600 0.215 0.000 1.242 146 S CA -0.715 57.677 58.200 0.321 0.000 1.051 146 S CB 0.910 64.301 63.200 0.319 0.000 0.986 146 S HN 0.531 nan 8.310 nan 0.000 0.502 147 H N 0.000 119.188 119.070 0.196 0.000 2.539 147 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 147 H CA 0.000 56.164 56.048 0.194 0.000 1.023 147 H CB 0.000 29.823 29.762 0.102 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496