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 3lwg_1_B DATA FIRST_RESID -2 DATA SEQUENCE AMEMNMADAP LEEGLLVCTR LDQNLCAELI SFGSGKATVC LTPKEFMLAE DATA SEQUENCE DDVVHAGFIV GAASFAALCA LNKKNSLISS MKVNLLAPIE IKQEIYFNAT DATA SEQUENCE ITHTSSKKST IRVEGEFMEI KVFEGDFEIL VFEKRPFKFN F 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.592 177.584 0.013 0.000 1.274 -2 A CA 0.000 52.047 52.037 0.016 0.000 0.836 -2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 -1 M N 0.917 120.524 119.600 0.011 0.000 2.149 -1 M HA -0.107 4.373 4.480 0.000 0.000 0.261 -1 M C 1.301 177.607 176.300 0.010 0.000 1.064 -1 M CA 2.444 57.749 55.300 0.009 0.000 1.102 -1 M CB -0.025 32.581 32.600 0.009 0.000 1.369 -1 M HN 0.894 nan 8.290 nan 0.000 0.408 0 E N -0.240 119.969 120.200 0.014 0.000 2.512 0 E HA -0.076 4.274 4.350 0.000 0.000 0.195 0 E C 1.332 177.943 176.600 0.020 0.000 1.083 0 E CA 0.250 56.660 56.400 0.017 0.000 0.873 0 E CB 0.065 29.777 29.700 0.021 0.000 0.897 0 E HN 0.631 nan 8.360 nan 0.000 0.514 1 M N -0.379 119.230 119.600 0.016 0.000 2.421 1 M HA 0.107 4.587 4.480 0.000 0.000 0.258 1 M C 0.790 177.089 176.300 -0.002 0.000 1.122 1 M CA 0.010 55.316 55.300 0.011 0.000 1.078 1 M CB 0.565 33.172 32.600 0.012 0.000 1.380 1 M HN -0.035 nan 8.290 nan 0.000 0.499 2 N N 0.663 119.363 118.700 -0.000 0.000 2.336 2 N HA 0.169 4.909 4.740 0.000 0.000 0.189 2 N C -0.114 175.394 175.510 -0.002 0.000 1.113 2 N CA 0.364 53.411 53.050 -0.005 0.000 0.858 2 N CB 0.071 38.555 38.487 -0.004 0.000 0.970 2 N HN 0.362 nan 8.380 nan 0.000 0.471 3 M N 0.052 119.653 119.600 0.002 0.000 2.188 3 M HA 0.286 4.766 4.480 0.000 0.000 0.354 3 M C 1.301 177.602 176.300 0.002 0.000 1.342 3 M CA -0.327 54.975 55.300 0.003 0.000 1.117 3 M CB 0.951 33.556 32.600 0.007 0.000 1.670 3 M HN -0.076 nan 8.290 nan 0.000 0.466 4 A N 2.251 125.071 122.820 0.000 0.000 2.186 4 A HA -0.159 4.161 4.320 0.000 0.000 0.219 4 A C 1.474 179.060 177.584 0.004 0.000 1.159 4 A CA 1.764 53.800 52.037 -0.001 0.000 0.680 4 A CB -0.667 18.332 19.000 -0.002 0.000 0.787 4 A HN 0.945 nan 8.150 nan 0.000 0.467 5 D N -0.469 119.935 120.400 0.007 0.000 2.340 5 D HA 0.343 4.983 4.640 0.000 0.000 0.217 5 D C 0.584 176.895 176.300 0.017 0.000 1.081 5 D CA 0.407 54.414 54.000 0.012 0.000 0.842 5 D CB -0.564 40.243 40.800 0.013 0.000 0.934 5 D HN 0.315 nan 8.370 nan 0.000 0.511 6 A N 1.663 124.493 122.820 0.016 0.000 2.531 6 A HA 0.358 4.678 4.320 0.000 0.000 0.236 6 A C -2.136 175.469 177.584 0.034 0.000 1.062 6 A CA -0.742 51.309 52.037 0.023 0.000 0.760 6 A CB -0.334 18.678 19.000 0.019 0.000 0.995 6 A HN 0.115 nan 8.150 nan 0.000 0.501 7 P HA 0.119 nan 4.420 nan 0.000 0.271 7 P C 0.929 178.281 177.300 0.086 0.000 1.216 7 P CA -0.519 62.617 63.100 0.062 0.000 0.776 7 P CB 0.520 32.257 31.700 0.063 0.000 0.881 8 L N 3.171 124.456 121.223 0.103 0.000 2.043 8 L HA -0.226 4.114 4.340 0.000 0.000 0.212 8 L C 1.645 178.683 176.870 0.280 0.000 1.075 8 L CA 2.099 57.033 54.840 0.156 0.000 0.752 8 L CB -0.887 41.268 42.059 0.160 0.000 0.891 8 L HN 0.294 nan 8.230 nan 0.000 0.432 9 E N -0.546 119.783 120.200 0.215 0.000 2.409 9 E HA -0.195 4.156 4.350 0.000 0.000 0.198 9 E C 1.787 178.497 176.600 0.183 0.000 1.024 9 E CA 0.633 57.149 56.400 0.193 0.000 0.861 9 E CB -0.141 29.628 29.700 0.115 0.000 0.788 9 E HN 0.509 nan 8.360 nan 0.000 0.521 10 E N 0.409 120.713 120.200 0.173 0.000 2.082 10 E HA -0.203 4.148 4.350 0.000 0.000 0.215 10 E C 1.736 178.435 176.600 0.165 0.000 1.048 10 E CA 1.907 58.388 56.400 0.136 0.000 0.869 10 E CB -0.734 29.028 29.700 0.102 0.000 0.773 10 E HN 0.286 nan 8.360 nan 0.000 0.466 11 G N -0.643 108.318 108.800 0.268 0.000 3.181 11 G HA2 0.121 4.081 3.960 0.000 0.000 0.219 11 G HA3 0.121 4.081 3.960 0.000 0.000 0.219 11 G C -0.135 174.940 174.900 0.293 0.000 1.182 11 G CA -0.331 44.932 45.100 0.272 0.000 0.791 11 G HN 0.183 nan 8.290 nan 0.000 0.537 12 L N 0.866 122.181 121.223 0.154 0.000 2.360 12 L HA 0.398 4.738 4.340 0.000 0.000 0.276 12 L C 0.934 177.785 176.870 -0.032 0.000 1.121 12 L CA -0.054 54.701 54.840 -0.142 0.000 0.845 12 L CB 1.052 42.946 42.059 -0.275 0.000 1.143 12 L HN 0.047 nan 8.230 nan 0.000 0.452 13 L N 5.658 126.864 121.223 -0.029 0.000 2.693 13 L HA 0.227 4.567 4.340 0.000 0.000 0.235 13 L C 0.002 176.884 176.870 0.020 0.000 1.127 13 L CA -0.142 54.708 54.840 0.017 0.000 0.914 13 L CB 0.174 42.258 42.059 0.041 0.000 1.193 13 L HN 0.555 nan 8.230 nan 0.000 0.502 14 V N -5.766 114.145 119.914 -0.004 0.000 3.126 14 V HA 0.432 4.552 4.120 0.000 0.000 0.314 14 V C 0.611 176.728 176.094 0.038 0.000 1.138 14 V CA -1.323 60.998 62.300 0.034 0.000 1.034 14 V CB 1.521 33.365 31.823 0.034 0.000 1.075 14 V HN 0.153 nan 8.190 nan 0.000 0.442 15 C N 0.934 120.267 119.300 0.056 0.000 4.235 15 C HA -0.168 4.292 4.460 0.000 0.000 0.301 15 C C 2.227 177.211 174.990 -0.010 0.000 1.409 15 C CA 1.473 60.503 59.018 0.021 0.000 2.024 15 C CB -3.266 24.510 27.740 0.060 0.000 1.286 15 C HN 1.486 nan 8.230 nan 0.000 0.746 16 T N -2.321 112.236 114.554 0.005 0.000 2.881 16 T HA -0.129 4.221 4.350 0.000 0.000 0.270 16 T C 1.501 176.188 174.700 -0.021 0.000 1.068 16 T CA 1.445 63.544 62.100 -0.002 0.000 1.131 16 T CB -0.066 68.806 68.868 0.007 0.000 0.871 16 T HN 0.683 nan 8.240 nan 0.000 0.479 17 R N 0.112 120.591 120.500 -0.034 0.000 2.397 17 R HA 0.388 4.728 4.340 0.000 0.000 0.241 17 R C -0.032 176.220 176.300 -0.081 0.000 0.914 17 R CA -0.363 55.709 56.100 -0.047 0.000 1.071 17 R CB -0.292 29.986 30.300 -0.037 0.000 1.116 17 R HN 0.365 nan 8.270 nan 0.000 0.524 18 L N 2.942 124.090 121.223 -0.125 0.000 2.369 18 L HA 0.111 4.451 4.340 0.000 0.000 0.279 18 L C -0.133 176.616 176.870 -0.201 0.000 1.108 18 L CA -0.147 54.566 54.840 -0.212 0.000 0.852 18 L CB 0.503 42.330 42.059 -0.387 0.000 1.169 18 L HN -0.090 nan 8.230 nan 0.000 0.452 19 D N 3.838 124.148 120.400 -0.150 0.000 2.344 19 D HA 0.035 4.675 4.640 0.000 0.000 0.253 19 D C 0.816 177.041 176.300 -0.125 0.000 1.255 19 D CA 0.232 54.168 54.000 -0.106 0.000 0.894 19 D CB 0.912 41.670 40.800 -0.070 0.000 1.067 19 D HN 0.676 nan 8.370 nan 0.000 0.492 20 Q N 2.590 122.321 119.800 -0.114 0.000 2.226 20 Q HA -0.149 4.192 4.340 0.000 0.000 0.204 20 Q C 1.080 177.083 176.000 0.005 0.000 0.975 20 Q CA 0.814 56.569 55.803 -0.081 0.000 0.866 20 Q CB 0.111 28.864 28.738 0.026 0.000 0.915 20 Q HN 0.490 nan 8.270 nan 0.000 0.440 21 N N 0.489 119.202 118.700 0.021 0.000 2.364 21 N HA -0.095 4.645 4.740 0.000 0.000 0.183 21 N C 1.206 176.816 175.510 0.165 0.000 1.022 21 N CA 0.932 54.026 53.050 0.074 0.000 0.883 21 N CB 0.063 38.577 38.487 0.045 0.000 0.965 21 N HN 0.275 nan 8.380 nan 0.000 0.438 22 L N -1.140 120.160 121.223 0.129 0.000 2.607 22 L HA 0.158 4.498 4.340 0.000 0.000 0.228 22 L C 1.503 178.544 176.870 0.285 0.000 1.123 22 L CA -0.195 54.812 54.840 0.278 0.000 0.890 22 L CB 0.320 42.489 42.059 0.183 0.000 1.103 22 L HN 0.176 nan 8.230 nan 0.000 0.468 23 C N -1.134 118.240 119.300 0.122 0.000 3.226 23 C HA 0.814 5.274 4.460 0.000 0.000 0.173 23 C C 0.195 175.226 174.990 0.069 0.000 2.588 23 C CA 0.517 59.576 59.018 0.067 0.000 1.088 23 C CB 0.724 28.375 27.740 -0.148 0.000 1.236 23 C HN 0.327 nan 8.230 nan 0.000 0.720 24 A N 0.524 123.403 122.820 0.098 0.000 2.586 24 A HA 0.597 4.918 4.320 0.000 0.000 0.291 24 A C -1.772 175.947 177.584 0.226 0.000 1.062 24 A CA -0.189 51.938 52.037 0.151 0.000 0.666 24 A CB 0.552 19.651 19.000 0.165 0.000 1.281 24 A HN 0.550 nan 8.150 nan 0.000 0.421 25 E N 0.388 120.682 120.200 0.157 0.000 2.229 25 E HA 0.475 4.825 4.350 0.000 0.000 0.283 25 E C -0.690 176.010 176.600 0.167 0.000 1.030 25 E CA -0.427 56.067 56.400 0.157 0.000 0.836 25 E CB 0.928 30.680 29.700 0.087 0.000 1.068 25 E HN 0.717 nan 8.360 nan 0.000 0.401 26 L N 6.314 127.659 121.223 0.203 0.000 2.410 26 L HA 0.109 4.449 4.340 0.000 0.000 0.273 26 L C 0.018 176.950 176.870 0.103 0.000 1.144 26 L CA 0.385 55.273 54.840 0.080 0.000 0.863 26 L CB 0.445 42.562 42.059 0.096 0.000 1.140 26 L HN 0.769 nan 8.230 nan 0.000 0.463 27 I N 2.114 122.741 120.570 0.094 0.000 2.947 27 I HA 0.207 4.378 4.170 0.000 0.000 0.263 27 I C 0.666 176.849 176.117 0.111 0.000 1.130 27 I CA 0.860 62.232 61.300 0.120 0.000 1.448 27 I CB -0.831 37.267 38.000 0.163 0.000 1.222 27 I HN 0.756 nan 8.210 nan 0.000 0.453 28 S N 0.957 116.728 115.700 0.120 0.000 2.565 28 S HA 0.707 5.177 4.470 0.000 0.000 0.269 28 S C -0.972 173.751 174.600 0.204 0.000 1.153 28 S CA -0.716 57.545 58.200 0.100 0.000 0.835 28 S CB 2.237 65.455 63.200 0.031 0.000 1.122 28 S HN 0.145 nan 8.310 nan 0.000 0.462 29 F N -1.613 118.318 119.950 -0.033 0.000 2.693 29 F HA 0.971 5.498 4.527 0.000 0.000 0.309 29 F C -0.236 175.551 175.800 -0.021 0.000 1.129 29 F CA 0.065 58.041 58.000 -0.040 0.000 0.948 29 F CB 1.173 40.135 39.000 -0.062 0.000 1.315 29 F HN 1.511 nan 8.300 nan 0.000 0.447 30 G N 0.000 108.838 108.800 0.062 0.000 2.317 30 G HA2 0.462 4.422 3.960 0.000 0.000 0.445 30 G HA3 0.462 4.422 3.960 0.000 0.000 0.445 30 G C -0.412 174.495 174.900 0.011 0.000 1.486 30 G CA -0.356 44.731 45.100 -0.022 0.000 0.991 30 G HN 1.873 nan 8.290 nan 0.000 0.660 31 S N -1.207 114.500 115.700 0.013 0.000 3.641 31 S HA 0.123 4.593 4.470 0.000 0.000 0.346 31 S C 2.299 176.912 174.600 0.022 0.000 1.074 31 S CA 2.390 60.595 58.200 0.009 0.000 1.026 31 S CB -1.319 61.876 63.200 -0.010 0.000 0.908 31 S HN 2.932 nan 8.310 nan 0.000 0.479 32 G N -0.438 108.388 108.800 0.042 0.000 2.136 32 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 32 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 32 G C -0.245 174.678 174.900 0.039 0.000 0.989 32 G CA 0.729 45.852 45.100 0.038 0.000 0.682 32 G HN 0.712 nan 8.290 nan 0.000 0.522 33 K N -0.735 119.695 120.400 0.050 0.000 2.482 33 K HA 0.865 5.186 4.320 0.000 0.000 0.257 33 K C -0.407 176.236 176.600 0.071 0.000 0.969 33 K CA -0.278 56.038 56.287 0.048 0.000 0.842 33 K CB 2.420 34.941 32.500 0.034 0.000 1.359 33 K HN 0.980 nan 8.250 nan 0.000 0.441 34 A N 0.671 123.522 122.820 0.052 0.000 2.604 34 A HA 0.676 4.996 4.320 0.000 0.000 0.295 34 A C -1.366 176.239 177.584 0.035 0.000 1.067 34 A CA -0.604 51.465 52.037 0.054 0.000 0.683 34 A CB 2.015 21.011 19.000 -0.006 0.000 1.281 34 A HN 0.454 nan 8.150 nan 0.000 0.407 35 T N 1.149 115.732 114.554 0.049 0.000 2.861 35 T HA 0.674 5.025 4.350 0.000 0.000 0.287 35 T C -0.415 174.319 174.700 0.056 0.000 1.003 35 T CA -0.159 61.996 62.100 0.092 0.000 0.977 35 T CB 1.264 70.214 68.868 0.137 0.000 0.996 35 T HN 1.774 nan 8.240 nan 0.000 0.448 36 V N -0.266 119.698 119.914 0.083 0.000 3.040 36 V HA 0.877 4.997 4.120 0.000 0.000 0.312 36 V C -0.751 175.421 176.094 0.129 0.000 1.115 36 V CA -1.000 61.330 62.300 0.051 0.000 0.998 36 V CB 1.663 33.442 31.823 -0.073 0.000 1.042 36 V HN 1.009 nan 8.190 nan 0.000 0.433 37 C N 4.806 124.129 119.300 0.038 0.000 2.364 37 C HA 0.793 5.253 4.460 0.000 0.000 0.324 37 C C -0.684 174.286 174.990 -0.033 0.000 1.234 37 C CA -0.456 58.465 59.018 -0.163 0.000 1.417 37 C CB 0.199 27.677 27.740 -0.436 0.000 2.101 37 C HN 1.137 nan 8.230 nan 0.000 0.466 38 L N 6.335 127.588 121.223 0.050 0.000 2.272 38 L HA 0.640 4.980 4.340 0.000 0.000 0.289 38 L C 0.040 176.910 176.870 -0.001 0.000 1.032 38 L CA 0.638 55.522 54.840 0.072 0.000 0.810 38 L CB 1.631 43.812 42.059 0.203 0.000 1.205 38 L HN 0.746 nan 8.230 nan 0.000 0.422 39 T N 6.880 121.415 114.554 -0.032 0.000 2.874 39 T HA 0.438 4.788 4.350 0.000 0.000 0.321 39 T C -2.546 172.098 174.700 -0.093 0.000 1.075 39 T CA -1.027 61.047 62.100 -0.045 0.000 0.966 39 T CB 0.925 69.772 68.868 -0.034 0.000 1.001 39 T HN 0.450 nan 8.240 nan 0.000 0.476 40 P HA 0.199 nan 4.420 nan 0.000 0.268 40 P C -0.112 177.023 177.300 -0.274 0.000 1.205 40 P CA -0.397 62.571 63.100 -0.219 0.000 0.771 40 P CB 0.664 32.263 31.700 -0.168 0.000 0.858 41 K N 2.278 122.383 120.400 -0.492 0.000 2.211 41 K HA 0.241 4.561 4.320 0.000 0.000 0.237 41 K C 1.365 177.670 176.600 -0.493 0.000 1.002 41 K CA -0.669 55.331 56.287 -0.479 0.000 0.885 41 K CB 0.618 32.756 32.500 -0.602 0.000 1.136 41 K HN 0.405 nan 8.250 nan 0.000 0.448 42 E N 0.593 120.637 120.200 -0.259 0.000 2.130 42 E HA -0.203 4.148 4.350 0.000 0.000 0.196 42 E C 1.472 177.974 176.600 -0.163 0.000 0.998 42 E CA 1.690 57.998 56.400 -0.153 0.000 0.806 42 E CB -0.407 29.271 29.700 -0.036 0.000 0.738 42 E HN 0.565 nan 8.360 nan 0.000 0.459 43 F N -0.597 119.270 119.950 -0.139 0.000 2.641 43 F HA 0.082 4.605 4.527 -0.007 0.000 0.298 43 F C 1.829 177.491 175.800 -0.231 0.000 1.146 43 F CA 0.525 58.440 58.000 -0.143 0.000 1.464 43 F CB -0.326 38.599 39.000 -0.125 0.000 1.101 43 F HN -0.144 nan 8.300 nan 0.000 0.585 44 M N 0.639 119.760 119.600 -0.797 0.000 2.495 44 M HA 0.238 4.718 4.480 0.000 0.000 0.237 44 M C 0.085 176.294 176.300 -0.153 0.000 1.131 44 M CA 0.092 54.881 55.300 -0.851 0.000 1.032 44 M CB 0.147 32.033 32.600 -1.190 0.000 1.513 44 M HN 0.068 nan 8.290 nan 0.000 0.488 45 L N -0.106 121.051 121.223 -0.110 0.000 2.380 45 L HA 0.206 4.546 4.340 0.000 0.000 0.273 45 L C 1.301 178.202 176.870 0.053 0.000 1.138 45 L CA -0.518 54.318 54.840 -0.007 0.000 0.832 45 L CB 0.975 43.013 42.059 -0.036 0.000 1.124 45 L HN 0.154 nan 8.230 nan 0.000 0.454 46 A N 2.638 125.514 122.820 0.094 0.000 1.911 46 A HA 0.121 4.441 4.320 0.000 0.000 0.212 46 A C 0.755 178.360 177.584 0.034 0.000 1.189 46 A CA 0.623 52.698 52.037 0.063 0.000 0.639 46 A CB 0.195 19.303 19.000 0.182 0.000 0.839 46 A HN 0.711 nan 8.150 nan 0.000 0.449 47 E N -0.863 119.359 120.200 0.037 0.000 2.393 47 E HA 0.239 4.589 4.350 0.000 0.000 0.265 47 E C -0.547 176.057 176.600 0.007 0.000 0.941 47 E CA -0.688 55.724 56.400 0.020 0.000 0.801 47 E CB 0.431 30.146 29.700 0.024 0.000 1.313 47 E HN 0.050 nan 8.360 nan 0.000 0.435 48 D N 0.588 120.989 120.400 0.002 0.000 2.123 48 D HA -0.130 4.510 4.640 0.000 0.000 0.196 48 D C 0.150 176.443 176.300 -0.013 0.000 0.992 48 D CA 1.492 55.488 54.000 -0.006 0.000 0.833 48 D CB 0.107 40.904 40.800 -0.005 0.000 0.954 48 D HN 0.271 nan 8.370 nan 0.000 0.455 49 D N -0.292 120.102 120.400 -0.009 0.000 2.559 49 D HA 0.141 4.782 4.640 0.000 0.000 0.234 49 D C -0.548 175.745 176.300 -0.012 0.000 1.226 49 D CA -0.045 53.945 54.000 -0.016 0.000 0.830 49 D CB 1.215 42.006 40.800 -0.015 0.000 1.028 49 D HN -0.060 nan 8.370 nan 0.000 0.492 50 V N 1.161 121.076 119.914 0.002 0.000 2.532 50 V HA 0.191 4.311 4.120 0.000 0.000 0.294 50 V C 0.212 176.333 176.094 0.045 0.000 1.036 50 V CA -0.926 61.387 62.300 0.022 0.000 0.876 50 V CB 2.451 34.298 31.823 0.040 0.000 1.012 50 V HN -0.198 nan 8.190 nan 0.000 0.432 51 V N 4.242 124.181 119.914 0.041 0.000 2.637 51 V HA 0.121 4.241 4.120 0.000 0.000 0.296 51 V C 0.735 176.935 176.094 0.177 0.000 1.046 51 V CA -0.196 62.153 62.300 0.081 0.000 1.066 51 V CB 0.718 32.567 31.823 0.043 0.000 0.968 51 V HN 0.874 nan 8.190 nan 0.000 0.483 52 H N 3.628 122.791 119.070 0.156 0.000 2.848 52 H HA 0.114 4.674 4.556 0.006 0.000 0.341 52 H C 1.204 176.612 175.328 0.133 0.000 1.060 52 H CA 0.089 56.233 56.048 0.158 0.000 1.444 52 H CB 1.381 31.283 29.762 0.235 0.000 1.446 52 H HN 0.818 nan 8.280 nan 0.000 0.583 53 A N 4.189 126.793 122.820 -0.360 0.000 2.024 53 A HA -0.152 4.168 4.320 0.000 0.000 0.220 53 A C 2.404 179.790 177.584 -0.330 0.000 1.164 53 A CA 1.422 53.306 52.037 -0.255 0.000 0.643 53 A CB -0.871 18.015 19.000 -0.191 0.000 0.806 53 A HN 0.914 nan 8.150 nan 0.000 0.451 54 G N -1.083 107.324 108.800 -0.655 0.000 2.422 54 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 54 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 54 G C 1.268 175.908 174.900 -0.433 0.000 1.146 54 G CA 1.102 45.917 45.100 -0.475 0.000 0.769 54 G HN 0.471 nan 8.290 nan 0.000 0.547 55 F N 0.659 120.579 119.950 -0.051 0.000 2.259 55 F HA 0.128 4.654 4.527 -0.002 0.000 0.298 55 F C 2.551 178.273 175.800 -0.129 0.000 1.088 55 F CA 0.142 58.107 58.000 -0.059 0.000 1.358 55 F CB -0.129 38.853 39.000 -0.029 0.000 1.040 55 F HN 0.014 nan 8.300 nan 0.000 0.505 56 I N -0.447 120.144 120.570 0.036 0.000 2.163 56 I HA -0.192 3.978 4.170 0.000 0.000 0.240 56 I C 2.465 178.410 176.117 -0.287 0.000 1.081 56 I CA 1.157 62.434 61.300 -0.038 0.000 1.353 56 I CB -1.425 36.633 38.000 0.096 0.000 1.054 56 I HN -0.038 nan 8.210 nan 0.000 0.407 57 V N 1.436 121.274 119.914 -0.127 0.000 2.407 57 V HA -0.178 3.943 4.120 0.000 0.000 0.248 57 V C 2.702 178.713 176.094 -0.138 0.000 1.055 57 V CA 1.912 64.180 62.300 -0.053 0.000 1.049 57 V CB -1.435 30.438 31.823 0.082 0.000 0.662 57 V HN 0.529 nan 8.190 nan 0.000 0.455 58 G N -0.240 108.452 108.800 -0.180 0.000 2.440 58 G HA2 -0.243 3.718 3.960 0.000 0.000 0.218 58 G HA3 -0.243 3.718 3.960 0.000 0.000 0.218 58 G C 1.780 176.542 174.900 -0.230 0.000 1.154 58 G CA 1.107 46.103 45.100 -0.174 0.000 0.767 58 G HN 0.607 nan 8.290 nan 0.000 0.552 59 A N 1.168 123.757 122.820 -0.384 0.000 1.902 59 A HA 0.255 4.575 4.320 0.000 0.000 0.217 59 A C 2.832 179.942 177.584 -0.790 0.000 1.181 59 A CA 2.350 54.046 52.037 -0.567 0.000 0.623 59 A CB -0.836 17.630 19.000 -0.890 0.000 0.818 59 A HN 0.830 nan 8.150 nan 0.000 0.443 60 A N -0.596 121.586 122.820 -1.063 0.000 1.933 60 A HA -0.055 4.266 4.320 0.000 0.000 0.218 60 A C 2.431 179.628 177.584 -0.644 0.000 1.175 60 A CA 2.032 53.633 52.037 -0.727 0.000 0.628 60 A CB -0.824 17.915 19.000 -0.436 0.000 0.814 60 A HN 0.455 nan 8.150 nan 0.000 0.444 61 S N -0.885 114.514 115.700 -0.503 0.000 2.368 61 S HA -0.125 4.345 4.470 0.000 0.000 0.225 61 S C 1.681 176.137 174.600 -0.240 0.000 1.030 61 S CA 1.405 59.333 58.200 -0.453 0.000 0.999 61 S CB -0.498 62.632 63.200 -0.116 0.000 0.844 61 S HN 0.627 nan 8.310 nan 0.000 0.459 62 F N 2.946 122.706 119.950 -0.316 0.000 2.075 62 F HA -0.087 4.440 4.527 0.000 0.000 0.297 62 F C 2.408 178.080 175.800 -0.213 0.000 1.113 62 F CA 0.878 58.743 58.000 -0.225 0.000 1.218 62 F CB -1.257 37.627 39.000 -0.192 0.000 0.984 62 F HN 0.172 nan 8.300 nan 0.000 0.472 63 A N 0.516 123.143 122.820 -0.323 0.000 1.917 63 A HA -0.114 4.206 4.320 0.000 0.000 0.219 63 A C 2.493 179.927 177.584 -0.250 0.000 1.182 63 A CA 2.391 54.228 52.037 -0.333 0.000 0.633 63 A CB -1.617 17.285 19.000 -0.163 0.000 0.819 63 A HN 0.547 nan 8.150 nan 0.000 0.448 64 A N -0.430 122.207 122.820 -0.306 0.000 1.877 64 A HA -0.033 4.287 4.320 0.000 0.000 0.216 64 A C 2.187 179.688 177.584 -0.137 0.000 1.186 64 A CA 1.484 53.370 52.037 -0.252 0.000 0.620 64 A CB -0.647 18.050 19.000 -0.504 0.000 0.822 64 A HN 0.471 nan 8.150 nan 0.000 0.443 65 L N -0.711 120.435 121.223 -0.128 0.000 2.042 65 L HA -0.281 4.059 4.340 0.000 0.000 0.210 65 L C 2.689 179.513 176.870 -0.077 0.000 1.076 65 L CA 1.448 56.257 54.840 -0.052 0.000 0.749 65 L CB -0.587 41.476 42.059 0.008 0.000 0.893 65 L HN 0.510 nan 8.230 nan 0.000 0.432 66 C N -0.753 118.449 119.300 -0.165 0.000 2.435 66 C HA -0.069 4.392 4.460 0.000 0.000 0.279 66 C C 3.091 178.026 174.990 -0.093 0.000 1.321 66 C CA 0.454 59.326 59.018 -0.244 0.000 1.752 66 C CB -1.060 26.414 27.740 -0.444 0.000 1.959 66 C HN 0.612 nan 8.230 nan 0.000 0.500 67 A N 0.191 122.980 122.820 -0.051 0.000 1.902 67 A HA -0.143 4.177 4.320 0.000 0.000 0.217 67 A C 2.034 179.643 177.584 0.042 0.000 1.181 67 A CA 1.688 53.737 52.037 0.021 0.000 0.623 67 A CB -0.533 18.473 19.000 0.010 0.000 0.818 67 A HN 0.501 nan 8.150 nan 0.000 0.443 68 L N -0.163 121.074 121.223 0.023 0.000 2.131 68 L HA 0.059 4.399 4.340 0.000 0.000 0.206 68 L C 1.047 177.944 176.870 0.046 0.000 1.087 68 L CA 1.556 56.419 54.840 0.038 0.000 0.767 68 L CB -0.683 41.397 42.059 0.036 0.000 0.917 68 L HN 0.654 nan 8.230 nan 0.000 0.441 69 N N 0.570 119.284 118.700 0.023 0.000 2.705 69 N HA -0.187 4.553 4.740 0.000 0.000 0.255 69 N C -0.955 174.583 175.510 0.047 0.000 1.008 69 N CA 0.111 53.171 53.050 0.017 0.000 0.742 69 N CB -0.393 38.130 38.487 0.059 0.000 0.906 69 N HN 0.175 nan 8.380 nan 0.000 0.541 70 K N 1.874 122.305 120.400 0.052 0.000 2.213 70 K HA 0.240 4.560 4.320 0.000 0.000 0.270 70 K C -0.018 176.634 176.600 0.086 0.000 1.002 70 K CA -0.412 55.914 56.287 0.065 0.000 0.868 70 K CB 1.296 33.833 32.500 0.061 0.000 1.093 70 K HN 0.230 nan 8.250 nan 0.000 0.454 71 K N 1.961 122.410 120.400 0.081 0.000 2.469 71 K HA -0.002 4.319 4.320 0.000 0.000 0.274 71 K C 0.115 176.801 176.600 0.144 0.000 0.983 71 K CA -0.102 56.241 56.287 0.093 0.000 0.974 71 K CB 0.031 32.569 32.500 0.063 0.000 0.913 71 K HN 0.474 nan 8.250 nan 0.000 0.493 72 N N -0.443 118.373 118.700 0.192 0.000 2.754 72 N HA -0.172 4.568 4.740 0.000 0.000 0.248 72 N C -1.213 174.645 175.510 0.580 0.000 1.093 72 N CA 1.290 54.539 53.050 0.332 0.000 0.699 72 N CB -1.756 36.855 38.487 0.207 0.000 1.016 72 N HN 0.768 nan 8.380 nan 0.000 0.552 73 S N -0.965 115.000 115.700 0.442 0.000 2.578 73 S HA 0.878 5.348 4.470 0.000 0.000 0.301 73 S C -0.119 174.582 174.600 0.168 0.000 1.091 73 S CA -0.909 57.461 58.200 0.284 0.000 1.032 73 S CB 2.702 65.988 63.200 0.142 0.000 1.064 73 S HN 0.374 nan 8.310 nan 0.000 0.508 74 L N -1.020 120.241 121.223 0.063 0.000 2.479 74 L HA 0.673 5.013 4.340 0.000 0.000 0.255 74 L C -0.936 175.949 176.870 0.026 0.000 1.026 74 L CA -1.228 53.574 54.840 -0.064 0.000 0.842 74 L CB 0.425 42.264 42.059 -0.367 0.000 1.444 74 L HN 0.554 nan 8.230 nan 0.000 0.409 75 I N 1.771 122.353 120.570 0.020 0.000 2.533 75 I HA 0.178 4.348 4.170 0.000 0.000 0.284 75 I C 1.167 177.332 176.117 0.080 0.000 1.109 75 I CA 0.605 61.955 61.300 0.084 0.000 1.412 75 I CB 1.179 39.251 38.000 0.121 0.000 1.396 75 I HN 1.046 nan 8.210 nan 0.000 0.543 76 S N 3.173 118.935 115.700 0.103 0.000 2.514 76 S HA 0.150 4.620 4.470 0.000 0.000 0.223 76 S C 0.678 175.320 174.600 0.071 0.000 1.046 76 S CA -0.223 58.038 58.200 0.101 0.000 0.914 76 S CB 0.637 63.911 63.200 0.123 0.000 0.807 76 S HN 0.630 nan 8.310 nan 0.000 0.497 77 S N 0.537 116.275 115.700 0.064 0.000 2.567 77 S HA 0.718 5.188 4.470 0.000 0.000 0.270 77 S C -1.468 173.112 174.600 -0.033 0.000 1.152 77 S CA -0.858 57.351 58.200 0.016 0.000 0.835 77 S CB 1.524 64.729 63.200 0.008 0.000 1.115 77 S HN 0.653 nan 8.310 nan 0.000 0.459 78 M N 1.626 121.153 119.600 -0.122 0.000 2.520 78 M HA 0.643 5.123 4.480 0.000 0.000 0.280 78 M C -2.273 173.874 176.300 -0.256 0.000 1.232 78 M CA -0.784 54.323 55.300 -0.321 0.000 0.892 78 M CB 2.118 34.362 32.600 -0.592 0.000 1.728 78 M HN 0.447 nan 8.290 nan 0.000 0.475 79 K N 2.386 122.604 120.400 -0.302 0.000 2.545 79 K HA 0.700 5.020 4.320 0.000 0.000 0.252 79 K C -1.260 175.189 176.600 -0.251 0.000 0.948 79 K CA -0.833 55.331 56.287 -0.205 0.000 0.827 79 K CB 2.873 35.291 32.500 -0.137 0.000 1.128 79 K HN 0.699 nan 8.250 nan 0.000 0.429 80 V N -0.278 119.509 119.914 -0.211 0.000 2.925 80 V HA 0.550 4.670 4.120 0.000 0.000 0.311 80 V C -1.133 174.827 176.094 -0.222 0.000 1.104 80 V CA -0.989 61.158 62.300 -0.255 0.000 0.954 80 V CB 2.002 33.753 31.823 -0.119 0.000 1.022 80 V HN 0.731 nan 8.190 nan 0.000 0.427 81 N N 2.838 121.326 118.700 -0.353 0.000 2.399 81 N HA 0.676 5.416 4.740 0.000 0.000 0.280 81 N C -1.400 173.975 175.510 -0.224 0.000 1.008 81 N CA -0.536 52.378 53.050 -0.227 0.000 0.894 81 N CB 2.004 40.379 38.487 -0.186 0.000 1.273 81 N HN 0.647 nan 8.380 nan 0.000 0.486 82 L N 3.536 124.744 121.223 -0.024 0.000 2.315 82 L HA 0.276 4.617 4.340 0.000 0.000 0.278 82 L C 1.029 177.941 176.870 0.069 0.000 1.088 82 L CA 0.004 54.921 54.840 0.128 0.000 0.899 82 L CB 0.580 42.742 42.059 0.171 0.000 1.277 82 L HN 0.593 nan 8.230 nan 0.000 0.431 83 L N 2.109 123.368 121.223 0.061 0.000 2.217 83 L HA 0.164 4.505 4.340 0.000 0.000 0.211 83 L C 0.984 177.878 176.870 0.040 0.000 1.107 83 L CA 0.527 55.385 54.840 0.031 0.000 0.783 83 L CB -0.203 41.870 42.059 0.023 0.000 0.919 83 L HN 0.679 nan 8.230 nan 0.000 0.442 84 A N -0.593 122.261 122.820 0.056 0.000 2.549 84 A HA 0.684 5.004 4.320 0.000 0.000 0.297 84 A C -2.591 175.010 177.584 0.029 0.000 1.061 84 A CA -1.093 50.963 52.037 0.032 0.000 0.690 84 A CB 0.853 19.865 19.000 0.020 0.000 1.287 84 A HN -0.176 nan 8.150 nan 0.000 0.402 85 P HA 0.431 nan 4.420 nan 0.000 0.271 85 P C -0.752 176.522 177.300 -0.043 0.000 1.216 85 P CA 0.058 63.158 63.100 0.000 0.000 0.776 85 P CB 0.463 32.160 31.700 -0.005 0.000 0.881 86 I N 2.027 122.573 120.570 -0.039 0.000 2.493 86 I HA 0.358 4.528 4.170 0.000 0.000 0.298 86 I C 0.818 176.879 176.117 -0.092 0.000 0.998 86 I CA -0.721 60.520 61.300 -0.100 0.000 1.137 86 I CB 1.438 39.404 38.000 -0.057 0.000 1.310 86 I HN 0.377 nan 8.210 nan 0.000 0.445 87 E N 3.585 123.700 120.200 -0.142 0.000 2.232 87 E HA 0.465 4.815 4.350 0.000 0.000 0.264 87 E C -0.507 176.027 176.600 -0.110 0.000 0.973 87 E CA -0.998 55.337 56.400 -0.108 0.000 0.849 87 E CB 2.251 31.887 29.700 -0.107 0.000 1.198 87 E HN 0.452 nan 8.360 nan 0.000 0.407 88 I N -0.585 119.929 120.570 -0.093 0.000 3.003 88 I HA -0.073 4.097 4.170 0.000 0.000 0.294 88 I C 0.573 176.647 176.117 -0.071 0.000 1.237 88 I CA 0.177 61.419 61.300 -0.096 0.000 1.417 88 I CB 0.094 38.040 38.000 -0.090 0.000 1.340 88 I HN 0.660 nan 8.210 nan 0.000 0.594 89 K N 0.145 120.510 120.400 -0.060 0.000 3.615 89 K HA -0.213 4.108 4.320 0.000 0.000 0.269 89 K C -0.015 176.597 176.600 0.020 0.000 1.107 89 K CA 1.478 57.755 56.287 -0.017 0.000 1.059 89 K CB -1.015 31.483 32.500 -0.002 0.000 1.317 89 K HN 0.871 nan 8.250 nan 0.000 0.494 90 Q N 1.778 121.566 119.800 -0.020 0.000 2.296 90 Q HA 0.105 4.445 4.340 0.000 0.000 0.262 90 Q C -0.563 175.499 176.000 0.104 0.000 0.981 90 Q CA 0.297 56.120 55.803 0.034 0.000 0.905 90 Q CB 0.763 29.296 28.738 -0.342 0.000 1.186 90 Q HN 0.107 nan 8.270 nan 0.000 0.399 91 E N 3.095 123.447 120.200 0.253 0.000 2.223 91 E HA 0.176 4.527 4.350 0.000 0.000 0.282 91 E C -0.495 176.194 176.600 0.148 0.000 1.046 91 E CA -0.162 56.306 56.400 0.114 0.000 0.857 91 E CB 0.763 30.514 29.700 0.085 0.000 1.055 91 E HN 0.353 nan 8.360 nan 0.000 0.409 92 I N 3.862 124.418 120.570 -0.024 0.000 2.389 92 I HA 0.216 4.386 4.170 0.000 0.000 0.288 92 I C -0.581 175.393 176.117 -0.239 0.000 0.999 92 I CA -0.765 60.489 61.300 -0.077 0.000 1.129 92 I CB 0.460 38.367 38.000 -0.155 0.000 1.288 92 I HN 0.446 nan 8.210 nan 0.000 0.444 93 Y N 5.583 125.807 120.300 -0.127 0.000 2.326 93 Y HA 0.408 4.959 4.550 0.002 0.000 0.337 93 Y C -0.219 175.563 175.900 -0.197 0.000 1.023 93 Y CA -0.164 57.903 58.100 -0.055 0.000 1.143 93 Y CB 1.182 39.629 38.460 -0.022 0.000 1.183 93 Y HN 0.309 nan 8.280 nan 0.000 0.485 94 F N 3.474 123.493 119.950 0.114 0.000 2.411 94 F HA 0.376 4.902 4.527 -0.002 0.000 0.352 94 F C -0.138 175.708 175.800 0.076 0.000 1.123 94 F CA -0.815 57.228 58.000 0.072 0.000 1.044 94 F CB 0.846 39.824 39.000 -0.037 0.000 1.135 94 F HN 0.438 nan 8.300 nan 0.000 0.461 95 N N 3.068 121.904 118.700 0.227 0.000 2.446 95 N HA 0.558 5.298 4.740 0.000 0.000 0.265 95 N C -0.838 174.760 175.510 0.146 0.000 0.975 95 N CA -0.389 52.751 53.050 0.151 0.000 0.928 95 N CB 2.026 40.576 38.487 0.105 0.000 1.160 95 N HN 0.594 nan 8.380 nan 0.000 0.495 96 A N 1.646 124.525 122.820 0.099 0.000 2.317 96 A HA 0.770 5.090 4.320 0.000 0.000 0.327 96 A C -0.206 177.415 177.584 0.062 0.000 1.178 96 A CA -0.329 51.755 52.037 0.078 0.000 0.817 96 A CB 0.717 19.723 19.000 0.009 0.000 1.189 96 A HN 0.456 nan 8.150 nan 0.000 0.489 97 T N 2.725 117.320 114.554 0.068 0.000 2.928 97 T HA 0.406 4.756 4.350 0.000 0.000 0.296 97 T C -0.127 174.601 174.700 0.046 0.000 1.000 97 T CA -0.212 61.916 62.100 0.047 0.000 0.989 97 T CB 0.785 69.676 68.868 0.038 0.000 1.005 97 T HN 0.510 nan 8.240 nan 0.000 0.442 98 I N 3.107 123.697 120.570 0.033 0.000 2.683 98 I HA 0.075 4.245 4.170 0.000 0.000 0.286 98 I C 1.752 177.860 176.117 -0.016 0.000 1.175 98 I CA 0.282 61.599 61.300 0.028 0.000 1.429 98 I CB 0.903 38.917 38.000 0.024 0.000 1.371 98 I HN 0.866 nan 8.210 nan 0.000 0.569 99 T N 0.731 115.263 114.554 -0.036 0.000 2.969 99 T HA 0.219 4.570 4.350 0.000 0.000 0.250 99 T C 0.250 174.626 174.700 -0.541 0.000 1.021 99 T CA -0.046 61.920 62.100 -0.224 0.000 1.003 99 T CB 0.096 68.863 68.868 -0.168 0.000 1.040 99 T HN 0.636 nan 8.240 nan 0.000 0.492 100 H N -0.144 118.946 119.070 0.033 0.000 2.996 100 H HA 0.732 5.288 4.556 0.000 0.000 0.368 100 H C -1.156 174.186 175.328 0.023 0.000 1.185 100 H CA -0.596 55.467 56.048 0.024 0.000 1.160 100 H CB 2.369 32.144 29.762 0.021 0.000 1.820 100 H HN 0.138 nan 8.280 nan 0.000 0.547 101 T N 1.236 115.870 114.554 0.134 0.000 2.932 101 T HA 0.625 4.976 4.350 0.000 0.000 0.318 101 T C -1.312 173.421 174.700 0.055 0.000 1.265 101 T CA -0.410 61.736 62.100 0.077 0.000 1.036 101 T CB 0.968 69.865 68.868 0.049 0.000 1.209 101 T HN 0.790 nan 8.240 nan 0.000 0.484 102 S N 1.039 116.759 115.700 0.034 0.000 2.705 102 S HA 0.524 4.994 4.470 0.000 0.000 0.280 102 S C 1.207 175.809 174.600 0.004 0.000 1.174 102 S CA 0.183 58.393 58.200 0.017 0.000 0.823 102 S CB 0.996 64.201 63.200 0.009 0.000 1.162 102 S HN 0.846 nan 8.310 nan 0.000 0.487 103 S N 0.468 116.166 115.700 -0.003 0.000 2.474 103 S HA -0.041 4.429 4.470 0.000 0.000 0.235 103 S C 1.157 175.739 174.600 -0.031 0.000 0.997 103 S CA 1.014 59.208 58.200 -0.009 0.000 0.949 103 S CB -0.470 62.725 63.200 -0.007 0.000 0.766 103 S HN 0.626 nan 8.310 nan 0.000 0.517 104 K N 0.784 121.158 120.400 -0.045 0.000 2.262 104 K HA 0.331 4.651 4.320 0.000 0.000 0.200 104 K C 0.693 177.228 176.600 -0.108 0.000 1.058 104 K CA 0.390 56.624 56.287 -0.088 0.000 0.974 104 K CB -0.057 32.399 32.500 -0.073 0.000 0.910 104 K HN 0.403 nan 8.250 nan 0.000 0.484 105 K N 0.694 121.060 120.400 -0.057 0.000 2.527 105 K HA 0.358 4.678 4.320 0.000 0.000 0.260 105 K C -1.414 175.190 176.600 0.007 0.000 0.937 105 K CA -0.305 55.959 56.287 -0.038 0.000 0.826 105 K CB 2.130 34.608 32.500 -0.037 0.000 1.359 105 K HN -0.042 nan 8.250 nan 0.000 0.434 106 S N 0.812 116.530 115.700 0.030 0.000 2.569 106 S HA 0.500 4.970 4.470 0.000 0.000 0.280 106 S C -1.386 173.272 174.600 0.096 0.000 1.111 106 S CA -0.675 57.565 58.200 0.067 0.000 0.887 106 S CB 2.088 65.324 63.200 0.061 0.000 1.095 106 S HN 0.588 nan 8.310 nan 0.000 0.476 107 T N 2.187 116.825 114.554 0.140 0.000 2.797 107 T HA 0.647 4.997 4.350 0.000 0.000 0.279 107 T C -0.947 173.853 174.700 0.167 0.000 0.991 107 T CA -0.338 61.864 62.100 0.170 0.000 0.979 107 T CB 0.578 69.580 68.868 0.223 0.000 0.943 107 T HN 0.289 nan 8.240 nan 0.000 0.444 108 I N 2.830 123.516 120.570 0.192 0.000 2.466 108 I HA 0.473 4.643 4.170 0.000 0.000 0.289 108 I C -0.051 176.212 176.117 0.243 0.000 1.026 108 I CA -0.927 60.477 61.300 0.174 0.000 1.078 108 I CB 1.840 39.920 38.000 0.134 0.000 1.249 108 I HN 0.416 nan 8.210 nan 0.000 0.429 109 R N 5.534 126.145 120.500 0.185 0.000 2.349 109 R HA 0.808 5.148 4.340 0.000 0.000 0.299 109 R C -1.682 174.762 176.300 0.240 0.000 1.027 109 R CA -0.273 55.954 56.100 0.211 0.000 0.958 109 R CB 1.118 31.496 30.300 0.131 0.000 1.047 109 R HN 0.413 nan 8.270 nan 0.000 0.468 110 V N 4.335 124.461 119.914 0.353 0.000 2.531 110 V HA 0.389 4.509 4.120 0.000 0.000 0.301 110 V C -0.664 175.696 176.094 0.445 0.000 1.034 110 V CA -0.772 61.766 62.300 0.395 0.000 0.865 110 V CB 1.810 33.932 31.823 0.498 0.000 0.995 110 V HN 0.857 nan 8.190 nan 0.000 0.424 111 E N 2.570 122.973 120.200 0.338 0.000 2.183 111 E HA 0.656 5.007 4.350 0.000 0.000 0.271 111 E C -0.100 176.647 176.600 0.244 0.000 0.919 111 E CA -0.635 55.941 56.400 0.293 0.000 0.781 111 E CB 2.557 32.346 29.700 0.149 0.000 1.140 111 E HN 0.823 nan 8.360 nan 0.000 0.402 112 G N 2.387 111.307 108.800 0.200 0.000 2.417 112 G HA2 0.388 4.348 3.960 0.000 0.000 0.320 112 G HA3 0.388 4.348 3.960 0.000 0.000 0.320 112 G C -0.617 174.206 174.900 -0.128 0.000 1.204 112 G CA -0.402 44.501 45.100 -0.329 0.000 0.923 112 G HN 0.408 nan 8.290 nan 0.000 0.466 113 E N 0.925 121.057 120.200 -0.114 0.000 2.222 113 E HA 0.332 4.683 4.350 0.000 0.000 0.267 113 E C -1.667 175.006 176.600 0.120 0.000 0.884 113 E CA -0.743 55.673 56.400 0.027 0.000 0.764 113 E CB 2.824 32.543 29.700 0.032 0.000 1.169 113 E HN 0.350 nan 8.360 nan 0.000 0.413 114 F N 4.656 124.597 119.950 -0.015 0.000 2.375 114 F HA 0.237 4.767 4.527 0.005 0.000 0.361 114 F C 0.074 175.889 175.800 0.025 0.000 1.117 114 F CA -0.936 57.071 58.000 0.012 0.000 1.037 114 F CB 0.643 39.642 39.000 -0.003 0.000 1.192 114 F HN 0.470 nan 8.300 nan 0.000 0.452 115 M N 5.568 124.881 119.600 -0.478 0.000 2.302 115 M HA -0.300 4.180 4.480 0.000 0.000 0.200 115 M C 0.537 176.708 176.300 -0.214 0.000 0.366 115 M CA 1.383 56.416 55.300 -0.445 0.000 0.440 115 M CB -2.282 29.878 32.600 -0.734 0.000 1.475 115 M HN 0.879 nan 8.290 nan 0.000 0.905 116 E N -2.635 117.493 120.200 -0.118 0.000 3.927 116 E HA -0.221 4.129 4.350 0.000 0.000 0.330 116 E C -0.238 176.344 176.600 -0.030 0.000 0.751 116 E CA 1.089 57.445 56.400 -0.072 0.000 1.254 116 E CB -1.230 28.418 29.700 -0.086 0.000 1.643 116 E HN 0.726 nan 8.360 nan 0.000 0.430 117 I N 1.573 122.142 120.570 -0.001 0.000 2.336 117 I HA 0.174 4.345 4.170 0.000 0.000 0.292 117 I C 0.505 176.666 176.117 0.073 0.000 0.991 117 I CA -0.544 60.782 61.300 0.044 0.000 1.227 117 I CB 1.204 39.251 38.000 0.079 0.000 1.366 117 I HN -0.070 nan 8.210 nan 0.000 0.466 118 K N 5.412 125.844 120.400 0.054 0.000 2.412 118 K HA 0.153 4.473 4.320 0.000 0.000 0.284 118 K C 0.635 177.281 176.600 0.076 0.000 1.046 118 K CA -0.071 56.251 56.287 0.059 0.000 0.999 118 K CB 0.680 33.206 32.500 0.043 0.000 0.941 118 K HN 0.621 nan 8.250 nan 0.000 0.474 119 V N 2.094 122.064 119.914 0.094 0.000 3.432 119 V HA 0.414 4.534 4.120 0.000 0.000 0.298 119 V C -0.402 175.801 176.094 0.182 0.000 1.464 119 V CA -0.419 61.945 62.300 0.107 0.000 1.046 119 V CB -0.538 31.339 31.823 0.090 0.000 0.887 119 V HN 0.639 nan 8.190 nan 0.000 0.441 120 F N 1.872 121.832 119.950 0.017 0.000 2.635 120 F HA 0.706 5.233 4.527 -0.000 0.000 0.314 120 F C -1.344 174.514 175.800 0.098 0.000 1.119 120 F CA -0.465 57.582 58.000 0.078 0.000 1.000 120 F CB 1.802 40.891 39.000 0.148 0.000 1.278 120 F HN 0.344 nan 8.300 nan 0.000 0.446 121 E N 4.198 123.936 120.200 -0.769 0.000 2.343 121 E HA 0.775 5.125 4.350 0.000 0.000 0.278 121 E C -1.485 174.697 176.600 -0.696 0.000 0.910 121 E CA -1.356 54.771 56.400 -0.455 0.000 0.757 121 E CB 2.425 32.026 29.700 -0.164 0.000 1.218 121 E HN 0.988 nan 8.360 nan 0.000 0.435 122 G N 1.648 110.335 108.800 -0.188 0.000 2.732 122 G HA2 0.381 4.341 3.960 0.000 0.000 0.296 122 G HA3 0.381 4.341 3.960 0.000 0.000 0.296 122 G C -1.775 173.171 174.900 0.076 0.000 1.448 122 G CA -0.723 44.304 45.100 -0.122 0.000 0.911 122 G HN 0.441 nan 8.290 nan 0.000 0.528 123 D N 0.377 120.717 120.400 -0.100 0.000 2.217 123 D HA 0.551 5.191 4.640 0.000 0.000 0.243 123 D C -0.821 175.377 176.300 -0.169 0.000 1.054 123 D CA 0.184 54.196 54.000 0.019 0.000 0.838 123 D CB 1.855 42.664 40.800 0.015 0.000 1.162 123 D HN 0.139 nan 8.370 nan 0.000 0.472 124 F N 0.824 120.823 119.950 0.081 0.000 2.469 124 F HA 0.283 4.809 4.527 -0.001 0.000 0.332 124 F C 0.985 176.819 175.800 0.056 0.000 1.103 124 F CA -0.827 57.214 58.000 0.069 0.000 0.979 124 F CB 1.801 40.846 39.000 0.075 0.000 1.137 124 F HN -0.004 nan 8.300 nan 0.000 0.463 125 E N 3.673 123.978 120.200 0.174 0.000 2.191 125 E HA 0.587 4.937 4.350 0.000 0.000 0.278 125 E C -0.909 175.766 176.600 0.125 0.000 0.972 125 E CA -0.531 55.941 56.400 0.121 0.000 0.804 125 E CB 2.125 31.863 29.700 0.063 0.000 1.110 125 E HN 0.451 nan 8.360 nan 0.000 0.394 126 I N 3.828 124.454 120.570 0.093 0.000 2.545 126 I HA 0.338 4.508 4.170 0.000 0.000 0.292 126 I C -0.729 175.398 176.117 0.016 0.000 1.040 126 I CA -0.696 60.647 61.300 0.071 0.000 1.068 126 I CB 1.366 39.409 38.000 0.071 0.000 1.251 126 I HN 0.291 nan 8.210 nan 0.000 0.424 127 L N 5.987 127.204 121.223 -0.011 0.000 2.334 127 L HA 0.654 4.995 4.340 0.000 0.000 0.273 127 L C -0.771 175.958 176.870 -0.235 0.000 1.013 127 L CA -1.052 53.680 54.840 -0.180 0.000 0.816 127 L CB 2.246 44.145 42.059 -0.268 0.000 1.278 127 L HN 0.231 nan 8.230 nan 0.000 0.431 128 V N 2.149 121.854 119.914 -0.348 0.000 2.448 128 V HA 0.465 4.585 4.120 0.000 0.000 0.295 128 V C -0.543 175.335 176.094 -0.361 0.000 1.025 128 V CA -0.439 61.753 62.300 -0.180 0.000 0.859 128 V CB 1.505 33.292 31.823 -0.059 0.000 0.988 128 V HN 0.385 nan 8.190 nan 0.000 0.431 129 F N 2.009 122.067 119.950 0.179 0.000 2.523 129 F HA 0.427 4.954 4.527 -0.000 0.000 0.329 129 F C 1.351 177.214 175.800 0.105 0.000 1.061 129 F CA -0.709 57.384 58.000 0.154 0.000 0.967 129 F CB 1.783 40.946 39.000 0.272 0.000 1.218 129 F HN 0.668 nan 8.300 nan 0.000 0.480 130 E N 0.018 120.386 120.200 0.279 0.000 2.250 130 E HA 0.102 4.452 4.350 0.000 0.000 0.192 130 E C -0.437 176.245 176.600 0.136 0.000 0.986 130 E CA 0.562 57.056 56.400 0.158 0.000 0.849 130 E CB 0.231 29.996 29.700 0.108 0.000 0.797 130 E HN 0.454 nan 8.360 nan 0.000 0.482 131 K N 0.645 121.146 120.400 0.168 0.000 2.203 131 K HA 0.476 4.796 4.320 0.000 0.000 0.251 131 K C -0.507 176.094 176.600 0.002 0.000 0.944 131 K CA -0.968 55.391 56.287 0.121 0.000 0.829 131 K CB 1.706 34.329 32.500 0.205 0.000 1.125 131 K HN -0.097 nan 8.250 nan 0.000 0.430 132 R N 1.600 122.058 120.500 -0.071 0.000 2.807 132 R HA 0.460 4.800 4.340 0.000 0.000 0.276 132 R C -2.539 173.613 176.300 -0.247 0.000 0.979 132 R CA -2.082 53.844 56.100 -0.291 0.000 0.928 132 R CB 0.874 30.959 30.300 -0.358 0.000 1.191 132 R HN 0.595 nan 8.270 nan 0.000 0.471 133 P HA 0.138 nan 4.420 nan 0.000 0.272 133 P C 0.578 177.592 177.300 -0.477 0.000 1.240 133 P CA -0.335 62.422 63.100 -0.571 0.000 0.791 133 P CB 0.419 31.770 31.700 -0.582 0.000 0.978 134 F N 0.595 120.408 119.950 -0.228 0.000 2.202 134 F HA -0.196 4.331 4.527 0.000 0.000 0.301 134 F C 2.414 178.155 175.800 -0.099 0.000 1.082 134 F CA 1.903 59.800 58.000 -0.171 0.000 1.313 134 F CB -0.923 37.974 39.000 -0.171 0.000 1.024 134 F HN 0.406 nan 8.300 nan 0.000 0.495 135 K N -0.129 120.270 120.400 -0.001 0.000 2.280 135 K HA -0.194 4.127 4.320 0.000 0.000 0.202 135 K C 1.881 178.645 176.600 0.273 0.000 1.047 135 K CA 1.583 57.903 56.287 0.054 0.000 0.942 135 K CB -1.175 31.292 32.500 -0.055 0.000 0.739 135 K HN 0.283 nan 8.250 nan 0.000 0.457 136 F N 1.750 121.762 119.950 0.102 0.000 2.451 136 F HA -0.067 4.461 4.527 0.001 0.000 0.299 136 F C 1.021 176.863 175.800 0.071 0.000 1.101 136 F CA 0.354 58.395 58.000 0.068 0.000 1.436 136 F CB -0.173 38.843 39.000 0.027 0.000 1.074 136 F HN 0.218 nan 8.300 nan 0.000 0.553 137 N N -1.061 117.796 118.700 0.262 0.000 2.398 137 N HA 0.050 4.790 4.740 0.000 0.000 0.188 137 N C -0.394 174.998 175.510 -0.197 0.000 1.122 137 N CA 0.265 53.316 53.050 0.003 0.000 0.866 137 N CB 0.165 38.489 38.487 -0.270 0.000 0.970 137 N HN 0.015 nan 8.380 nan 0.000 0.462 138 F N 0.000 119.971 119.950 0.036 0.000 2.286 138 F HA 0.000 4.528 4.527 0.001 0.000 0.279 138 F CA 0.000 58.021 58.000 0.034 0.000 1.383 138 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 138 F HN 0.000 nan 8.300 nan 0.000 0.574