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 1g08_1_B DATA FIRST_RESID 2 DATA SEQUENCE MLTAEEKAAV TAFWGKVKVD EVGGEALGRL LVVYPWTQRF FESFGDLSTA DATA SEQUENCE DAVMNNPKVK AHGKKVLDSF SNGMKHLDDL KGTFAALSEL HCDKLHVDPE DATA SEQUENCE NFKLLGNVLV VVLARNFGKE FTPVLQADFQ KVVAGVANAL AHRYH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.278 176.300 -0.036 0.000 1.140 2 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 2 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 3 L N 2.977 124.169 121.223 -0.051 0.000 2.593 3 L HA 0.026 4.367 4.340 0.001 0.000 0.287 3 L C 0.681 177.521 176.870 -0.049 0.000 1.243 3 L CA 0.863 55.665 54.840 -0.064 0.000 0.890 3 L CB -0.115 41.889 42.059 -0.091 0.000 1.134 3 L HN 0.842 nan 8.230 nan 0.000 0.502 4 T N 0.469 114.995 114.554 -0.047 0.000 2.715 4 T HA 0.260 4.610 4.350 0.001 0.000 0.320 4 T C 1.238 175.916 174.700 -0.037 0.000 1.046 4 T CA 0.040 62.118 62.100 -0.036 0.000 0.983 4 T CB 0.756 69.604 68.868 -0.032 0.000 1.183 4 T HN 0.622 nan 8.240 nan 0.000 0.522 5 A N -0.464 122.339 122.820 -0.029 0.000 1.898 5 A HA 0.041 4.361 4.320 0.001 0.000 0.214 5 A C 2.345 179.912 177.584 -0.027 0.000 1.183 5 A CA 1.506 53.528 52.037 -0.026 0.000 0.622 5 A CB -1.160 17.829 19.000 -0.018 0.000 0.824 5 A HN 1.027 nan 8.150 nan 0.000 0.444 6 E N 0.547 120.731 120.200 -0.026 0.000 2.013 6 E HA -0.302 4.049 4.350 0.001 0.000 0.202 6 E C 1.752 178.330 176.600 -0.036 0.000 1.018 6 E CA 1.843 58.227 56.400 -0.025 0.000 0.834 6 E CB -0.406 29.278 29.700 -0.025 0.000 0.770 6 E HN 0.697 nan 8.360 nan 0.000 0.459 7 E N 0.445 120.614 120.200 -0.051 0.000 2.118 7 E HA -0.198 4.152 4.350 0.001 0.000 0.195 7 E C 2.257 178.799 176.600 -0.097 0.000 0.992 7 E CA 0.990 57.343 56.400 -0.078 0.000 0.804 7 E CB -0.078 29.570 29.700 -0.087 0.000 0.741 7 E HN 0.239 nan 8.360 nan 0.000 0.458 8 K N 0.340 120.693 120.400 -0.078 0.000 2.057 8 K HA -0.138 4.183 4.320 0.001 0.000 0.207 8 K C 2.155 178.723 176.600 -0.054 0.000 1.049 8 K CA 1.123 57.362 56.287 -0.080 0.000 0.931 8 K CB -0.080 32.386 32.500 -0.057 0.000 0.714 8 K HN 0.067 nan 8.250 nan 0.000 0.440 9 A N 0.927 123.730 122.820 -0.029 0.000 1.929 9 A HA -0.057 4.264 4.320 0.001 0.000 0.216 9 A C 2.260 179.860 177.584 0.027 0.000 1.176 9 A CA 1.652 53.691 52.037 0.002 0.000 0.628 9 A CB -0.550 18.453 19.000 0.004 0.000 0.816 9 A HN 0.388 nan 8.150 nan 0.000 0.444 10 A N -0.513 122.312 122.820 0.008 0.000 1.865 10 A HA -0.043 4.277 4.320 0.001 0.000 0.217 10 A C 2.266 179.906 177.584 0.095 0.000 1.191 10 A CA 1.887 53.945 52.037 0.035 0.000 0.623 10 A CB -1.089 17.901 19.000 -0.016 0.000 0.826 10 A HN 0.370 nan 8.150 nan 0.000 0.444 11 V N -0.594 119.315 119.914 -0.009 0.000 2.261 11 V HA -0.235 3.885 4.120 0.001 0.000 0.246 11 V C 2.802 179.016 176.094 0.200 0.000 1.047 11 V CA 2.597 64.855 62.300 -0.070 0.000 1.015 11 V CB -1.041 30.500 31.823 -0.470 0.000 0.642 11 V HN 0.630 nan 8.190 nan 0.000 0.446 12 T N -0.007 114.606 114.554 0.098 0.000 2.684 12 T HA -0.218 4.132 4.350 0.001 0.000 0.267 12 T C 1.967 176.804 174.700 0.230 0.000 1.036 12 T CA 1.783 63.974 62.100 0.152 0.000 1.148 12 T CB -0.413 68.489 68.868 0.057 0.000 0.863 12 T HN 0.587 nan 8.240 nan 0.000 0.436 13 A N 0.655 123.591 122.820 0.192 0.000 1.877 13 A HA -0.037 4.284 4.320 0.001 0.000 0.216 13 A C 2.032 179.750 177.584 0.223 0.000 1.186 13 A CA 1.529 53.671 52.037 0.175 0.000 0.620 13 A CB -0.954 18.130 19.000 0.140 0.000 0.822 13 A HN 0.549 nan 8.150 nan 0.000 0.443 14 F N -0.969 119.081 119.950 0.167 0.000 2.186 14 F HA -0.149 4.378 4.527 0.001 0.000 0.299 14 F C 2.164 178.055 175.800 0.152 0.000 1.090 14 F CA 1.487 59.568 58.000 0.135 0.000 1.307 14 F CB -0.314 38.811 39.000 0.208 0.000 1.019 14 F HN 0.517 nan 8.300 nan 0.000 0.489 15 W N 1.545 122.984 121.300 0.232 0.000 2.325 15 W HA -0.199 4.461 4.660 0.000 0.000 0.299 15 W C 2.176 178.664 176.519 -0.051 0.000 1.215 15 W CA 1.438 58.861 57.345 0.131 0.000 1.244 15 W CB -0.805 28.812 29.460 0.261 0.000 1.140 15 W HN 0.203 nan 8.180 nan 0.000 0.523 16 G N 0.596 109.424 108.800 0.046 0.000 2.501 16 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 16 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 16 G C 1.406 176.196 174.900 -0.182 0.000 1.114 16 G CA 0.856 45.922 45.100 -0.057 0.000 0.757 16 G HN 0.317 nan 8.290 nan 0.000 0.559 17 K N -0.266 119.942 120.400 -0.320 0.000 2.400 17 K HA 0.198 4.518 4.320 0.001 0.000 0.194 17 K C 0.312 176.777 176.600 -0.225 0.000 1.033 17 K CA -0.238 55.886 56.287 -0.272 0.000 1.021 17 K CB 0.705 33.006 32.500 -0.332 0.000 0.808 17 K HN 0.135 nan 8.250 nan 0.000 0.505 18 V N 2.823 122.455 119.914 -0.470 0.000 2.508 18 V HA 0.025 4.145 4.120 0.001 0.000 0.281 18 V C -0.054 175.820 176.094 -0.368 0.000 1.041 18 V CA -0.240 61.783 62.300 -0.462 0.000 1.016 18 V CB 0.769 31.979 31.823 -1.021 0.000 0.984 18 V HN 0.107 nan 8.190 nan 0.000 0.478 19 K N 4.079 124.342 120.400 -0.227 0.000 2.257 19 K HA 0.254 4.575 4.320 0.001 0.000 0.270 19 K C 0.902 177.402 176.600 -0.167 0.000 1.098 19 K CA -0.343 55.840 56.287 -0.174 0.000 0.943 19 K CB 0.984 33.405 32.500 -0.132 0.000 1.316 19 K HN 0.547 nan 8.250 nan 0.000 0.447 20 V N -0.610 119.207 119.914 -0.161 0.000 2.380 20 V HA -0.362 3.759 4.120 0.001 0.000 0.251 20 V C 1.456 177.531 176.094 -0.032 0.000 1.063 20 V CA 2.045 64.295 62.300 -0.083 0.000 1.055 20 V CB -0.659 31.162 31.823 -0.003 0.000 0.657 20 V HN 0.684 nan 8.190 nan 0.000 0.455 21 D N 0.986 121.364 120.400 -0.037 0.000 2.088 21 D HA -0.264 4.377 4.640 0.001 0.000 0.191 21 D C 2.032 178.315 176.300 -0.028 0.000 0.992 21 D CA 1.967 55.954 54.000 -0.021 0.000 0.831 21 D CB -0.774 40.011 40.800 -0.026 0.000 0.973 21 D HN 0.640 nan 8.370 nan 0.000 0.447 22 E N 0.224 120.393 120.200 -0.053 0.000 2.005 22 E HA -0.188 4.162 4.350 0.001 0.000 0.198 22 E C 2.253 178.814 176.600 -0.066 0.000 1.010 22 E CA 1.629 57.990 56.400 -0.066 0.000 0.825 22 E CB -0.048 29.595 29.700 -0.095 0.000 0.769 22 E HN 0.145 nan 8.360 nan 0.000 0.456 23 V N 0.609 120.474 119.914 -0.082 0.000 2.407 23 V HA -0.206 3.915 4.120 0.001 0.000 0.248 23 V C 2.342 178.414 176.094 -0.037 0.000 1.055 23 V CA 1.873 64.127 62.300 -0.077 0.000 1.049 23 V CB -0.981 30.775 31.823 -0.112 0.000 0.662 23 V HN 0.533 nan 8.190 nan 0.000 0.455 24 G N 0.192 108.986 108.800 -0.010 0.000 2.421 24 G HA2 -0.166 3.795 3.960 0.001 0.000 0.216 24 G HA3 -0.166 3.795 3.960 0.001 0.000 0.216 24 G C 1.628 176.549 174.900 0.034 0.000 1.171 24 G CA 0.942 46.064 45.100 0.037 0.000 0.775 24 G HN 0.582 nan 8.290 nan 0.000 0.543 25 G N 0.095 108.906 108.800 0.018 0.000 2.408 25 G HA2 -0.116 3.844 3.960 0.001 0.000 0.217 25 G HA3 -0.116 3.844 3.960 0.001 0.000 0.217 25 G C 1.536 176.435 174.900 -0.002 0.000 1.150 25 G CA 1.129 46.241 45.100 0.019 0.000 0.776 25 G HN 0.530 nan 8.290 nan 0.000 0.542 26 E N 0.348 120.536 120.200 -0.020 0.000 2.047 26 E HA -0.006 4.345 4.350 0.001 0.000 0.191 26 E C 2.821 179.403 176.600 -0.029 0.000 0.987 26 E CA 0.857 57.237 56.400 -0.034 0.000 0.799 26 E CB -0.188 29.481 29.700 -0.052 0.000 0.752 26 E HN 0.313 nan 8.360 nan 0.000 0.449 27 A N 1.525 124.333 122.820 -0.020 0.000 1.877 27 A HA -0.173 4.147 4.320 0.001 0.000 0.216 27 A C 2.237 179.823 177.584 0.003 0.000 1.186 27 A CA 1.059 53.091 52.037 -0.009 0.000 0.620 27 A CB -0.734 18.261 19.000 -0.007 0.000 0.822 27 A HN 0.399 nan 8.150 nan 0.000 0.443 28 L N -0.780 120.449 121.223 0.009 0.000 2.056 28 L HA -0.116 4.225 4.340 0.001 0.000 0.207 28 L C 2.621 179.442 176.870 -0.082 0.000 1.078 28 L CA 1.610 56.436 54.840 -0.023 0.000 0.749 28 L CB -0.864 41.200 42.059 0.009 0.000 0.901 28 L HN 0.496 nan 8.230 nan 0.000 0.433 29 G N -0.536 108.230 108.800 -0.056 0.000 2.418 29 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 29 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 29 G C 1.664 176.518 174.900 -0.077 0.000 1.158 29 G CA 0.397 45.457 45.100 -0.067 0.000 0.771 29 G HN 0.312 nan 8.290 nan 0.000 0.545 30 R N -0.590 119.873 120.500 -0.062 0.000 2.115 30 R HA 0.070 4.410 4.340 0.001 0.000 0.230 30 R C 2.477 178.729 176.300 -0.081 0.000 1.111 30 R CA 0.866 56.921 56.100 -0.074 0.000 0.976 30 R CB -0.401 29.865 30.300 -0.056 0.000 0.870 30 R HN 0.386 nan 8.270 nan 0.000 0.445 31 L N 1.014 122.218 121.223 -0.032 0.000 2.046 31 L HA -0.149 4.191 4.340 0.001 0.000 0.208 31 L C 1.857 178.690 176.870 -0.062 0.000 1.077 31 L CA 1.691 56.550 54.840 0.032 0.000 0.747 31 L CB -0.211 41.880 42.059 0.053 0.000 0.896 31 L HN 0.118 nan 8.230 nan 0.000 0.432 32 L N -1.746 119.403 121.223 -0.124 0.000 2.141 32 L HA -0.148 4.192 4.340 0.001 0.000 0.209 32 L C 2.343 179.125 176.870 -0.147 0.000 1.094 32 L CA 0.621 55.375 54.840 -0.144 0.000 0.763 32 L CB -0.544 41.410 42.059 -0.174 0.000 0.908 32 L HN 0.144 nan 8.230 nan 0.000 0.437 33 V N -0.877 118.947 119.914 -0.149 0.000 2.302 33 V HA -0.169 3.951 4.120 0.001 0.000 0.243 33 V C 2.302 178.255 176.094 -0.235 0.000 1.036 33 V CA 1.262 63.471 62.300 -0.152 0.000 1.020 33 V CB 0.141 31.893 31.823 -0.117 0.000 0.657 33 V HN 0.162 nan 8.190 nan 0.000 0.453 34 V N -1.480 118.220 119.914 -0.358 0.000 2.548 34 V HA -0.098 4.023 4.120 0.001 0.000 0.249 34 V C 0.651 176.188 176.094 -0.929 0.000 1.055 34 V CA 1.233 63.140 62.300 -0.655 0.000 1.065 34 V CB -0.575 30.758 31.823 -0.817 0.000 0.681 34 V HN 0.609 nan 8.190 nan 0.000 0.462 35 Y N -0.583 119.479 120.300 -0.396 0.000 2.748 35 Y HA 0.415 4.965 4.550 0.000 0.000 0.359 35 Y C -1.972 173.369 175.900 -0.933 0.000 1.030 35 Y CA -3.064 54.458 58.100 -0.964 0.000 1.169 35 Y CB 0.487 38.274 38.460 -1.123 0.000 1.127 35 Y HN 0.147 nan 8.280 nan 0.000 0.644 36 P HA -0.174 nan 4.420 nan 0.000 0.221 36 P C 1.291 178.568 177.300 -0.039 0.000 1.145 36 P CA 1.472 64.483 63.100 -0.150 0.000 0.795 36 P CB -0.062 31.628 31.700 -0.018 0.000 0.775 37 W N 0.475 121.861 121.300 0.144 0.000 2.421 37 W HA -0.109 4.552 4.660 0.000 0.000 0.270 37 W C 1.532 178.181 176.519 0.217 0.000 1.233 37 W CA 1.590 59.016 57.345 0.135 0.000 1.226 37 W CB -2.536 26.995 29.460 0.118 0.000 1.121 37 W HN -0.045 nan 8.180 nan 0.000 0.579 38 T N -1.654 112.837 114.554 -0.104 0.000 3.051 38 T HA -0.140 4.210 4.350 0.001 0.000 0.269 38 T C 1.523 176.485 174.700 0.437 0.000 1.127 38 T CA 1.402 63.665 62.100 0.271 0.000 1.107 38 T CB -0.504 68.400 68.868 0.060 0.000 0.898 38 T HN 0.484 nan 8.240 nan 0.000 0.517 39 Q N 0.474 120.409 119.800 0.225 0.000 2.291 39 Q HA -0.006 4.334 4.340 0.001 0.000 0.205 39 Q C 2.479 178.592 176.000 0.188 0.000 0.970 39 Q CA 0.772 56.702 55.803 0.212 0.000 0.876 39 Q CB -0.235 28.556 28.738 0.088 0.000 0.935 39 Q HN 0.563 nan 8.270 nan 0.000 0.455 40 R N 0.297 120.857 120.500 0.100 0.000 2.159 40 R HA -0.143 4.197 4.340 0.001 0.000 0.237 40 R C 1.172 177.326 176.300 -0.243 0.000 1.131 40 R CA 1.150 57.181 56.100 -0.116 0.000 0.982 40 R CB -0.016 30.136 30.300 -0.247 0.000 0.868 40 R HN 0.218 nan 8.270 nan 0.000 0.453 41 F N -1.208 118.686 119.950 -0.092 0.000 2.743 41 F HA 0.097 4.624 4.527 0.000 0.000 0.297 41 F C 0.665 176.032 175.800 -0.722 0.000 1.131 41 F CA 0.372 58.136 58.000 -0.393 0.000 1.426 41 F CB 0.346 39.028 39.000 -0.530 0.000 1.116 41 F HN -0.074 nan 8.300 nan 0.000 0.583 42 F N -0.520 119.358 119.950 -0.121 0.000 2.735 42 F HA 0.230 4.757 4.527 0.001 0.000 0.304 42 F C 1.362 177.058 175.800 -0.174 0.000 1.119 42 F CA -0.563 57.169 58.000 -0.447 0.000 1.280 42 F CB -0.572 37.987 39.000 -0.734 0.000 0.994 42 F HN -0.088 nan 8.300 nan 0.000 0.520 43 E N 0.442 120.673 120.200 0.053 0.000 2.130 43 E HA -0.205 4.145 4.350 0.001 0.000 0.196 43 E C 2.093 178.778 176.600 0.141 0.000 0.998 43 E CA 1.783 58.232 56.400 0.081 0.000 0.806 43 E CB -0.145 29.572 29.700 0.029 0.000 0.738 43 E HN 0.383 nan 8.360 nan 0.000 0.459 44 S N 0.740 116.550 115.700 0.183 0.000 2.419 44 S HA -0.142 4.328 4.470 0.001 0.000 0.235 44 S C 1.527 176.355 174.600 0.380 0.000 1.019 44 S CA 0.762 59.115 58.200 0.255 0.000 0.982 44 S CB -0.331 63.039 63.200 0.283 0.000 0.789 44 S HN 0.145 nan 8.310 nan 0.000 0.490 45 F N 2.776 122.786 119.950 0.100 0.000 2.771 45 F HA 0.328 4.855 4.527 0.001 0.000 0.299 45 F C 1.976 177.814 175.800 0.064 0.000 1.177 45 F CA -0.213 57.844 58.000 0.096 0.000 1.450 45 F CB -1.172 37.906 39.000 0.129 0.000 1.114 45 F HN 0.474 nan 8.300 nan 0.000 0.587 46 G N -0.162 108.779 108.800 0.236 0.000 2.513 46 G HA2 -0.253 3.708 3.960 0.001 0.000 0.227 46 G HA3 -0.253 3.708 3.960 0.001 0.000 0.227 46 G C -0.780 174.188 174.900 0.114 0.000 1.176 46 G CA -0.329 44.852 45.100 0.134 0.000 0.967 46 G HN 0.155 nan 8.290 nan 0.000 0.587 47 D N 1.370 121.820 120.400 0.083 0.000 2.358 47 D HA 0.499 5.139 4.640 0.001 0.000 0.258 47 D C 1.140 177.477 176.300 0.062 0.000 1.223 47 D CA 0.223 54.260 54.000 0.060 0.000 0.886 47 D CB 0.171 40.995 40.800 0.041 0.000 1.120 47 D HN 0.483 nan 8.370 nan 0.000 0.482 48 L N 2.847 124.102 121.223 0.052 0.000 3.333 48 L HA 0.080 4.420 4.340 0.001 0.000 0.299 48 L C 1.900 178.782 176.870 0.021 0.000 1.256 48 L CA -0.179 54.682 54.840 0.036 0.000 1.037 48 L CB 0.218 42.304 42.059 0.045 0.000 1.423 48 L HN 0.338 nan 8.230 nan 0.000 0.605 49 S N -0.607 115.106 115.700 0.022 0.000 2.382 49 S HA -0.070 4.400 4.470 0.001 0.000 0.228 49 S C 1.090 175.693 174.600 0.006 0.000 1.027 49 S CA 1.233 59.442 58.200 0.015 0.000 0.991 49 S CB -0.404 62.806 63.200 0.017 0.000 0.823 49 S HN 0.505 nan 8.310 nan 0.000 0.469 50 T N -3.553 111.002 114.554 0.002 0.000 2.916 50 T HA 0.826 5.176 4.350 0.001 0.000 0.292 50 T C 1.107 175.798 174.700 -0.015 0.000 1.064 50 T CA -0.390 61.706 62.100 -0.007 0.000 1.011 50 T CB 1.367 70.232 68.868 -0.005 0.000 1.152 50 T HN 0.225 nan 8.240 nan 0.000 0.510 51 A N 1.023 123.829 122.820 -0.023 0.000 1.892 51 A HA -0.123 4.198 4.320 0.001 0.000 0.218 51 A C 1.911 179.479 177.584 -0.026 0.000 1.188 51 A CA 2.131 54.148 52.037 -0.033 0.000 0.631 51 A CB -1.164 17.814 19.000 -0.038 0.000 0.822 51 A HN 0.918 nan 8.150 nan 0.000 0.447 52 D N -0.034 120.355 120.400 -0.019 0.000 2.117 52 D HA -0.044 4.596 4.640 0.001 0.000 0.198 52 D C 2.272 178.567 176.300 -0.008 0.000 0.982 52 D CA 1.486 55.477 54.000 -0.015 0.000 0.828 52 D CB -0.544 40.248 40.800 -0.012 0.000 0.967 52 D HN 0.446 nan 8.370 nan 0.000 0.464 53 A N 0.939 123.757 122.820 -0.003 0.000 1.908 53 A HA -0.153 4.168 4.320 0.001 0.000 0.218 53 A C 2.582 180.172 177.584 0.009 0.000 1.181 53 A CA 1.393 53.434 52.037 0.006 0.000 0.627 53 A CB -0.786 18.221 19.000 0.012 0.000 0.818 53 A HN 0.144 nan 8.150 nan 0.000 0.445 54 V N 0.085 119.998 119.914 -0.001 0.000 2.270 54 V HA -0.274 3.846 4.120 0.001 0.000 0.245 54 V C 2.625 178.715 176.094 -0.006 0.000 1.043 54 V CA 2.002 64.299 62.300 -0.005 0.000 1.014 54 V CB -0.701 31.104 31.823 -0.030 0.000 0.645 54 V HN 0.521 nan 8.190 nan 0.000 0.447 55 M N 0.160 119.751 119.600 -0.016 0.000 2.358 55 M HA -0.074 4.406 4.480 0.001 0.000 0.264 55 M C 1.530 177.825 176.300 -0.009 0.000 1.064 55 M CA 1.324 56.613 55.300 -0.018 0.000 1.093 55 M CB -1.256 31.328 32.600 -0.027 0.000 1.401 55 M HN 0.440 nan 8.290 nan 0.000 0.440 56 N N 0.355 119.054 118.700 -0.003 0.000 2.236 56 N HA 0.002 4.743 4.740 0.001 0.000 0.196 56 N C 0.348 175.863 175.510 0.009 0.000 1.114 56 N CA -0.042 53.008 53.050 -0.000 0.000 0.859 56 N CB 0.198 38.683 38.487 -0.004 0.000 0.982 56 N HN 0.334 nan 8.380 nan 0.000 0.493 57 N N 2.835 121.548 118.700 0.020 0.000 2.440 57 N HA 0.003 4.743 4.740 0.001 0.000 0.265 57 N C -1.744 173.784 175.510 0.030 0.000 1.239 57 N CA -1.016 52.056 53.050 0.036 0.000 0.909 57 N CB 1.597 40.126 38.487 0.071 0.000 1.066 57 N HN 0.004 nan 8.380 nan 0.000 0.474 58 P HA -0.050 nan 4.420 nan 0.000 0.217 58 P C 0.759 178.047 177.300 -0.021 0.000 1.151 58 P CA 1.486 64.583 63.100 -0.006 0.000 0.828 58 P CB 0.359 32.049 31.700 -0.016 0.000 0.788 59 K N -0.561 119.803 120.400 -0.061 0.000 2.097 59 K HA -0.055 4.266 4.320 0.001 0.000 0.205 59 K C 1.962 178.556 176.600 -0.010 0.000 1.050 59 K CA 1.017 57.174 56.287 -0.217 0.000 0.938 59 K CB -0.832 31.342 32.500 -0.544 0.000 0.718 59 K HN -0.032 nan 8.250 nan 0.000 0.442 60 V N 1.464 121.478 119.914 0.167 0.000 2.307 60 V HA -0.255 3.865 4.120 0.001 0.000 0.245 60 V C 1.960 178.145 176.094 0.152 0.000 1.045 60 V CA 1.730 64.170 62.300 0.233 0.000 1.024 60 V CB -0.324 31.575 31.823 0.127 0.000 0.651 60 V HN 0.211 nan 8.190 nan 0.000 0.449 61 K N 0.444 120.893 120.400 0.082 0.000 2.063 61 K HA -0.114 4.207 4.320 0.001 0.000 0.208 61 K C 2.231 178.872 176.600 0.069 0.000 1.048 61 K CA 1.602 57.922 56.287 0.055 0.000 0.928 61 K CB -0.610 31.905 32.500 0.024 0.000 0.713 61 K HN 0.480 nan 8.250 nan 0.000 0.442 62 A N 0.059 122.919 122.820 0.067 0.000 1.873 62 A HA -0.209 4.111 4.320 0.001 0.000 0.215 62 A C 1.998 179.653 177.584 0.118 0.000 1.186 62 A CA 1.844 53.919 52.037 0.063 0.000 0.616 62 A CB -0.811 18.202 19.000 0.023 0.000 0.823 62 A HN 0.406 nan 8.150 nan 0.000 0.442 63 H N -0.398 118.746 119.070 0.123 0.000 2.387 63 H HA -0.035 4.521 4.556 0.001 0.000 0.299 63 H C 2.189 177.640 175.328 0.205 0.000 1.090 63 H CA 1.783 57.974 56.048 0.239 0.000 1.332 63 H CB -0.428 29.646 29.762 0.520 0.000 1.386 63 H HN 0.391 nan 8.280 nan 0.000 0.516 64 G N 0.689 109.611 108.800 0.203 0.000 2.442 64 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 64 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 64 G C 1.787 176.741 174.900 0.090 0.000 1.141 64 G CA 0.741 45.919 45.100 0.131 0.000 0.763 64 G HN 0.252 nan 8.290 nan 0.000 0.554 65 K N 0.922 121.362 120.400 0.068 0.000 2.057 65 K HA -0.051 4.269 4.320 0.001 0.000 0.207 65 K C 2.526 179.163 176.600 0.062 0.000 1.049 65 K CA 1.122 57.443 56.287 0.057 0.000 0.931 65 K CB -0.297 32.227 32.500 0.040 0.000 0.714 65 K HN 0.282 nan 8.250 nan 0.000 0.440 66 K N 0.333 120.740 120.400 0.011 0.000 2.057 66 K HA -0.100 4.220 4.320 0.001 0.000 0.207 66 K C 2.161 178.786 176.600 0.041 0.000 1.049 66 K CA 1.352 57.628 56.287 -0.019 0.000 0.931 66 K CB -0.273 32.136 32.500 -0.152 0.000 0.714 66 K HN -0.049 nan 8.250 nan 0.000 0.440 67 V N 2.210 122.153 119.914 0.047 0.000 2.255 67 V HA -0.245 3.876 4.120 0.001 0.000 0.247 67 V C 2.359 178.662 176.094 0.349 0.000 1.051 67 V CA 1.476 63.894 62.300 0.196 0.000 1.018 67 V CB -0.436 31.528 31.823 0.235 0.000 0.641 67 V HN 0.310 nan 8.190 nan 0.000 0.445 68 L N -0.118 121.293 121.223 0.313 0.000 2.201 68 L HA -0.147 4.194 4.340 0.001 0.000 0.212 68 L C 2.260 179.394 176.870 0.439 0.000 1.105 68 L CA 1.860 56.952 54.840 0.420 0.000 0.775 68 L CB -1.235 40.986 42.059 0.270 0.000 0.913 68 L HN 0.420 nan 8.230 nan 0.000 0.440 69 D N -0.763 119.804 120.400 0.278 0.000 2.117 69 D HA -0.145 4.495 4.640 0.001 0.000 0.198 69 D C 2.339 178.766 176.300 0.211 0.000 0.982 69 D CA 1.538 55.671 54.000 0.222 0.000 0.828 69 D CB 0.129 41.007 40.800 0.130 0.000 0.967 69 D HN 0.322 nan 8.370 nan 0.000 0.464 70 S N -0.526 115.292 115.700 0.197 0.000 2.402 70 S HA -0.138 4.333 4.470 0.001 0.000 0.229 70 S C 2.057 176.756 174.600 0.165 0.000 1.021 70 S CA 0.491 58.769 58.200 0.130 0.000 0.974 70 S CB -0.619 62.663 63.200 0.137 0.000 0.800 70 S HN 0.103 nan 8.310 nan 0.000 0.484 71 F N 2.016 122.103 119.950 0.228 0.000 2.146 71 F HA 0.053 4.580 4.527 0.001 0.000 0.298 71 F C 3.048 178.876 175.800 0.047 0.000 1.096 71 F CA 1.384 59.483 58.000 0.165 0.000 1.275 71 F CB -0.792 38.311 39.000 0.172 0.000 1.008 71 F HN 0.197 nan 8.300 nan 0.000 0.480 72 S N -0.098 115.834 115.700 0.386 0.000 2.370 72 S HA -0.263 4.208 4.470 0.001 0.000 0.226 72 S C 1.912 176.582 174.600 0.116 0.000 1.033 72 S CA 1.589 59.989 58.200 0.333 0.000 1.011 72 S CB -0.512 62.958 63.200 0.450 0.000 0.852 72 S HN 0.389 nan 8.310 nan 0.000 0.457 73 N N 1.143 119.901 118.700 0.097 0.000 2.039 73 N HA -0.061 4.679 4.740 0.001 0.000 0.193 73 N C 1.829 177.352 175.510 0.022 0.000 1.044 73 N CA 1.865 54.939 53.050 0.041 0.000 0.847 73 N CB -1.026 37.461 38.487 -0.001 0.000 1.030 73 N HN 0.335 nan 8.380 nan 0.000 0.422 74 G N 0.617 109.421 108.800 0.007 0.000 2.442 74 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 74 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 74 G C 1.465 176.370 174.900 0.008 0.000 1.141 74 G CA 0.892 46.039 45.100 0.078 0.000 0.763 74 G HN 0.263 nan 8.290 nan 0.000 0.554 75 M N 0.399 119.958 119.600 -0.069 0.000 2.202 75 M HA -0.049 4.432 4.480 0.001 0.000 0.262 75 M C 2.302 178.518 176.300 -0.139 0.000 1.063 75 M CA 1.257 56.465 55.300 -0.153 0.000 1.097 75 M CB -0.633 31.793 32.600 -0.290 0.000 1.382 75 M HN 0.276 nan 8.290 nan 0.000 0.413 76 K N -0.873 119.415 120.400 -0.186 0.000 2.296 76 K HA -0.039 4.282 4.320 0.001 0.000 0.200 76 K C 0.359 176.613 176.600 -0.577 0.000 1.048 76 K CA 0.701 56.764 56.287 -0.374 0.000 0.966 76 K CB 0.139 32.351 32.500 -0.480 0.000 0.754 76 K HN 0.466 nan 8.250 nan 0.000 0.466 77 H N 0.370 119.410 119.070 -0.050 0.000 2.471 77 H HA 0.152 4.708 4.556 0.001 0.000 0.234 77 H C 0.720 176.028 175.328 -0.032 0.000 1.388 77 H CA -0.184 55.833 56.048 -0.051 0.000 1.198 77 H CB 0.251 29.963 29.762 -0.084 0.000 1.714 77 H HN 0.017 nan 8.280 nan 0.000 0.536 78 L N -0.106 121.129 121.223 0.020 0.000 2.456 78 L HA -0.105 4.235 4.340 0.001 0.000 0.224 78 L C 1.304 178.183 176.870 0.014 0.000 1.148 78 L CA 1.021 55.863 54.840 0.003 0.000 0.825 78 L CB 0.224 42.254 42.059 -0.047 0.000 0.937 78 L HN 0.229 nan 8.230 nan 0.000 0.450 79 D N -1.257 119.160 120.400 0.029 0.000 2.366 79 D HA -0.019 4.622 4.640 0.001 0.000 0.205 79 D C 0.139 176.457 176.300 0.030 0.000 1.022 79 D CA 0.632 54.645 54.000 0.022 0.000 0.868 79 D CB 0.496 41.305 40.800 0.015 0.000 0.953 79 D HN 0.128 nan 8.370 nan 0.000 0.514 80 D N 0.315 120.742 120.400 0.044 0.000 2.552 80 D HA 0.179 4.819 4.640 0.001 0.000 0.285 80 D C 1.176 177.501 176.300 0.041 0.000 1.206 80 D CA -0.154 53.863 54.000 0.027 0.000 0.826 80 D CB 0.211 41.009 40.800 -0.002 0.000 1.179 80 D HN -0.116 nan 8.370 nan 0.000 0.508 81 L N 0.951 122.225 121.223 0.084 0.000 2.093 81 L HA -0.045 4.295 4.340 0.001 0.000 0.208 81 L C 2.363 179.354 176.870 0.202 0.000 1.085 81 L CA 0.718 55.680 54.840 0.203 0.000 0.755 81 L CB -0.138 42.017 42.059 0.160 0.000 0.904 81 L HN 0.243 nan 8.230 nan 0.000 0.435 82 K N 0.160 120.606 120.400 0.076 0.000 2.032 82 K HA -0.228 4.092 4.320 0.001 0.000 0.218 82 K C 2.014 178.557 176.600 -0.096 0.000 1.054 82 K CA 1.849 58.129 56.287 -0.012 0.000 0.941 82 K CB -0.540 31.967 32.500 0.012 0.000 0.720 82 K HN 0.431 nan 8.250 nan 0.000 0.449 83 G N -0.398 108.350 108.800 -0.086 0.000 2.403 83 G HA2 -0.172 3.788 3.960 0.001 0.000 0.216 83 G HA3 -0.172 3.788 3.960 0.001 0.000 0.216 83 G C 1.405 176.190 174.900 -0.191 0.000 1.154 83 G CA 1.069 46.089 45.100 -0.132 0.000 0.784 83 G HN 0.254 nan 8.290 nan 0.000 0.538 84 T N 0.935 115.357 114.554 -0.221 0.000 2.759 84 T HA -0.091 4.259 4.350 0.001 0.000 0.269 84 T C 1.570 175.886 174.700 -0.640 0.000 1.042 84 T CA 0.925 62.754 62.100 -0.452 0.000 1.140 84 T CB -0.270 68.313 68.868 -0.475 0.000 0.864 84 T HN 0.261 nan 8.240 nan 0.000 0.455 85 F N 0.468 120.312 119.950 -0.178 0.000 2.664 85 F HA 0.537 5.064 4.527 0.001 0.000 0.303 85 F C 2.031 177.712 175.800 -0.199 0.000 1.092 85 F CA -0.654 57.229 58.000 -0.194 0.000 1.305 85 F CB -0.484 38.376 39.000 -0.234 0.000 1.054 85 F HN 0.068 nan 8.300 nan 0.000 0.565 86 A N 0.766 123.524 122.820 -0.103 0.000 1.884 86 A HA -0.231 4.089 4.320 0.001 0.000 0.219 86 A C 2.511 180.044 177.584 -0.086 0.000 1.197 86 A CA 2.314 54.267 52.037 -0.139 0.000 0.637 86 A CB -1.188 17.723 19.000 -0.148 0.000 0.827 86 A HN 0.322 nan 8.150 nan 0.000 0.450 87 A N -0.807 121.967 122.820 -0.077 0.000 1.933 87 A HA 0.001 4.321 4.320 0.001 0.000 0.218 87 A C 2.207 179.785 177.584 -0.010 0.000 1.175 87 A CA 1.508 53.515 52.037 -0.050 0.000 0.628 87 A CB -0.534 18.431 19.000 -0.059 0.000 0.814 87 A HN 0.489 nan 8.150 nan 0.000 0.444 88 L N -0.867 120.374 121.223 0.030 0.000 2.072 88 L HA -0.118 4.222 4.340 0.001 0.000 0.205 88 L C 2.902 179.864 176.870 0.154 0.000 1.079 88 L CA 1.388 56.315 54.840 0.145 0.000 0.752 88 L CB -0.412 41.773 42.059 0.210 0.000 0.906 88 L HN 0.516 nan 8.230 nan 0.000 0.436 89 S N -0.318 115.392 115.700 0.017 0.000 2.400 89 S HA -0.258 4.212 4.470 0.001 0.000 0.232 89 S C 1.872 176.448 174.600 -0.041 0.000 1.025 89 S CA 1.666 59.831 58.200 -0.058 0.000 0.993 89 S CB -0.076 63.063 63.200 -0.102 0.000 0.808 89 S HN 0.422 nan 8.310 nan 0.000 0.478 90 E N -0.249 119.928 120.200 -0.038 0.000 2.072 90 E HA -0.086 4.265 4.350 0.001 0.000 0.190 90 E C 2.043 178.602 176.600 -0.069 0.000 0.982 90 E CA 1.084 57.446 56.400 -0.062 0.000 0.803 90 E CB -0.176 29.493 29.700 -0.051 0.000 0.755 90 E HN 0.528 nan 8.360 nan 0.000 0.453 91 L N 0.246 121.440 121.223 -0.048 0.000 2.005 91 L HA -0.156 4.184 4.340 0.001 0.000 0.207 91 L C 1.889 178.671 176.870 -0.146 0.000 1.072 91 L CA 2.056 56.829 54.840 -0.111 0.000 0.744 91 L CB -0.555 41.421 42.059 -0.140 0.000 0.895 91 L HN 0.122 nan 8.230 nan 0.000 0.433 92 H N -1.245 117.819 119.070 -0.010 0.000 2.293 92 H HA -0.115 4.441 4.556 0.001 0.000 0.300 92 H C 2.251 177.644 175.328 0.107 0.000 1.082 92 H CA 2.246 58.346 56.048 0.086 0.000 1.308 92 H CB -0.659 29.205 29.762 0.170 0.000 1.375 92 H HN 0.438 nan 8.280 nan 0.000 0.495 93 C N 0.319 119.691 119.300 0.119 0.000 2.587 93 C HA -0.051 4.409 4.460 0.001 0.000 0.282 93 C C 2.313 177.135 174.990 -0.281 0.000 1.277 93 C CA 0.644 59.584 59.018 -0.130 0.000 1.702 93 C CB -0.349 26.962 27.740 -0.715 0.000 2.113 93 C HN 0.590 nan 8.230 nan 0.000 0.490 94 D N 1.053 121.282 120.400 -0.284 0.000 2.097 94 D HA -0.088 4.552 4.640 0.001 0.000 0.197 94 D C 2.080 178.138 176.300 -0.403 0.000 0.984 94 D CA 1.373 55.209 54.000 -0.274 0.000 0.826 94 D CB -0.301 40.408 40.800 -0.151 0.000 0.973 94 D HN 0.485 nan 8.370 nan 0.000 0.460 95 K N -0.391 119.830 120.400 -0.298 0.000 2.190 95 K HA 0.238 4.558 4.320 0.001 0.000 0.202 95 K C 2.172 178.632 176.600 -0.233 0.000 1.045 95 K CA 0.215 56.363 56.287 -0.231 0.000 0.976 95 K CB 0.107 32.543 32.500 -0.107 0.000 0.849 95 K HN 0.019 nan 8.250 nan 0.000 0.468 96 L N -0.171 120.958 121.223 -0.156 0.000 2.209 96 L HA 0.065 4.405 4.340 0.001 0.000 0.207 96 L C -0.086 176.921 176.870 0.229 0.000 1.094 96 L CA 0.319 55.193 54.840 0.056 0.000 0.790 96 L CB -0.434 41.648 42.059 0.038 0.000 0.932 96 L HN 0.437 nan 8.230 nan 0.000 0.447 97 H N -1.081 118.123 119.070 0.224 0.000 2.880 97 H HA -0.092 4.464 4.556 0.001 0.000 0.304 97 H C -0.186 175.327 175.328 0.310 0.000 1.259 97 H CA 0.021 56.239 56.048 0.283 0.000 1.153 97 H CB -2.118 27.774 29.762 0.218 0.000 1.395 97 H HN 0.077 nan 8.280 nan 0.000 0.420 98 V N 1.336 121.427 119.914 0.294 0.000 2.572 98 V HA -0.011 4.109 4.120 0.001 0.000 0.291 98 V C 1.304 177.345 176.094 -0.088 0.000 1.039 98 V CA -0.026 62.276 62.300 0.004 0.000 1.055 98 V CB 1.551 33.242 31.823 -0.221 0.000 0.969 98 V HN 0.313 nan 8.190 nan 0.000 0.482 99 D N 6.884 127.200 120.400 -0.139 0.000 2.425 99 D HA 0.073 4.713 4.640 0.001 0.000 0.247 99 D C -1.511 174.416 176.300 -0.620 0.000 1.147 99 D CA -1.312 52.510 54.000 -0.297 0.000 0.879 99 D CB 2.017 42.718 40.800 -0.165 0.000 1.179 99 D HN 0.275 nan 8.370 nan 0.000 0.456 100 P HA -0.153 nan 4.420 nan 0.000 0.221 100 P C 0.949 177.993 177.300 -0.426 0.000 1.145 100 P CA 0.902 63.596 63.100 -0.677 0.000 0.795 100 P CB 0.280 31.855 31.700 -0.207 0.000 0.775 101 E N 0.288 120.314 120.200 -0.291 0.000 2.153 101 E HA -0.184 4.167 4.350 0.001 0.000 0.194 101 E C 1.755 178.271 176.600 -0.139 0.000 0.988 101 E CA 1.262 57.572 56.400 -0.150 0.000 0.811 101 E CB -0.919 28.714 29.700 -0.112 0.000 0.746 101 E HN 0.128 nan 8.360 nan 0.000 0.466 102 N N -0.229 118.336 118.700 -0.225 0.000 2.244 102 N HA -0.130 4.611 4.740 0.001 0.000 0.183 102 N C 1.356 176.836 175.510 -0.051 0.000 1.016 102 N CA 1.065 54.034 53.050 -0.136 0.000 0.866 102 N CB -0.315 38.091 38.487 -0.136 0.000 0.980 102 N HN 0.242 nan 8.380 nan 0.000 0.430 103 F N 1.787 121.722 119.950 -0.026 0.000 2.126 103 F HA -0.069 4.459 4.527 0.001 0.000 0.299 103 F C 2.289 178.084 175.800 -0.009 0.000 1.096 103 F CA 0.753 58.727 58.000 -0.043 0.000 1.255 103 F CB -0.676 38.276 39.000 -0.082 0.000 0.997 103 F HN -0.018 nan 8.300 nan 0.000 0.479 104 K N 0.222 120.710 120.400 0.146 0.000 2.062 104 K HA -0.071 4.249 4.320 0.001 0.000 0.205 104 K C 2.107 178.735 176.600 0.046 0.000 1.051 104 K CA 1.036 57.377 56.287 0.090 0.000 0.941 104 K CB -0.435 32.096 32.500 0.051 0.000 0.719 104 K HN 0.232 nan 8.250 nan 0.000 0.440 105 L N 0.727 121.934 121.223 -0.026 0.000 2.012 105 L HA -0.213 4.128 4.340 0.001 0.000 0.210 105 L C 2.426 179.300 176.870 0.007 0.000 1.073 105 L CA 0.685 55.451 54.840 -0.122 0.000 0.748 105 L CB -0.543 41.265 42.059 -0.417 0.000 0.891 105 L HN 0.175 nan 8.230 nan 0.000 0.431 106 L N 0.507 121.773 121.223 0.071 0.000 2.046 106 L HA -0.077 4.264 4.340 0.001 0.000 0.208 106 L C 2.368 179.312 176.870 0.124 0.000 1.077 106 L CA 2.130 57.044 54.840 0.125 0.000 0.747 106 L CB -1.182 40.985 42.059 0.179 0.000 0.896 106 L HN 0.143 nan 8.230 nan 0.000 0.432 107 G N -0.808 108.085 108.800 0.154 0.000 2.440 107 G HA2 -0.334 3.626 3.960 0.001 0.000 0.218 107 G HA3 -0.334 3.626 3.960 0.001 0.000 0.218 107 G C 1.444 176.399 174.900 0.092 0.000 1.154 107 G CA 1.096 46.287 45.100 0.152 0.000 0.767 107 G HN 0.597 nan 8.290 nan 0.000 0.552 108 N N -0.281 118.475 118.700 0.093 0.000 2.188 108 N HA -0.061 4.679 4.740 0.001 0.000 0.184 108 N C 2.193 177.753 175.510 0.084 0.000 1.018 108 N CA 0.724 53.829 53.050 0.092 0.000 0.858 108 N CB -0.015 38.528 38.487 0.093 0.000 0.989 108 N HN 0.165 nan 8.380 nan 0.000 0.426 109 V N 1.865 121.834 119.914 0.091 0.000 2.343 109 V HA -0.183 3.938 4.120 0.001 0.000 0.247 109 V C 2.207 178.307 176.094 0.011 0.000 1.051 109 V CA 1.173 63.519 62.300 0.077 0.000 1.036 109 V CB -0.453 31.438 31.823 0.114 0.000 0.654 109 V HN 0.406 nan 8.190 nan 0.000 0.451 110 L N -0.171 121.042 121.223 -0.017 0.000 2.042 110 L HA -0.173 4.168 4.340 0.001 0.000 0.210 110 L C 2.444 179.249 176.870 -0.108 0.000 1.076 110 L CA 1.840 56.625 54.840 -0.091 0.000 0.749 110 L CB -0.211 41.728 42.059 -0.200 0.000 0.893 110 L HN 0.219 nan 8.230 nan 0.000 0.432 111 V N -0.673 119.212 119.914 -0.048 0.000 2.343 111 V HA -0.259 3.862 4.120 0.001 0.000 0.247 111 V C 2.538 178.585 176.094 -0.080 0.000 1.051 111 V CA 1.468 63.751 62.300 -0.030 0.000 1.036 111 V CB -0.246 31.657 31.823 0.133 0.000 0.654 111 V HN 0.274 nan 8.190 nan 0.000 0.451 112 V N -0.326 119.575 119.914 -0.022 0.000 2.343 112 V HA -0.220 3.901 4.120 0.001 0.000 0.247 112 V C 2.410 178.454 176.094 -0.083 0.000 1.051 112 V CA 1.914 64.202 62.300 -0.021 0.000 1.036 112 V CB -0.349 31.483 31.823 0.015 0.000 0.654 112 V HN 0.416 nan 8.190 nan 0.000 0.451 113 V N -0.318 119.536 119.914 -0.100 0.000 2.358 113 V HA -0.227 3.893 4.120 0.001 0.000 0.246 113 V C 2.270 178.269 176.094 -0.158 0.000 1.047 113 V CA 1.776 64.010 62.300 -0.111 0.000 1.035 113 V CB -0.473 31.298 31.823 -0.086 0.000 0.658 113 V HN 0.439 nan 8.190 nan 0.000 0.452 114 L N 0.067 121.126 121.223 -0.272 0.000 2.017 114 L HA -0.161 4.179 4.340 0.001 0.000 0.208 114 L C 2.787 179.384 176.870 -0.456 0.000 1.073 114 L CA 1.639 56.244 54.840 -0.392 0.000 0.745 114 L CB -0.903 40.662 42.059 -0.822 0.000 0.894 114 L HN 0.367 nan 8.230 nan 0.000 0.432 115 A N 0.006 122.489 122.820 -0.562 0.000 1.908 115 A HA -0.265 4.056 4.320 0.001 0.000 0.218 115 A C 2.452 180.022 177.584 -0.024 0.000 1.181 115 A CA 1.880 53.817 52.037 -0.167 0.000 0.627 115 A CB -0.625 18.405 19.000 0.051 0.000 0.818 115 A HN 0.326 nan 8.150 nan 0.000 0.445 116 R N -0.455 120.005 120.500 -0.066 0.000 2.096 116 R HA -0.105 4.236 4.340 0.001 0.000 0.235 116 R C 1.697 177.940 176.300 -0.095 0.000 1.127 116 R CA 1.561 57.627 56.100 -0.058 0.000 0.968 116 R CB -0.235 30.024 30.300 -0.068 0.000 0.861 116 R HN 0.593 nan 8.270 nan 0.000 0.440 117 N N -0.808 117.804 118.700 -0.147 0.000 2.376 117 N HA -0.073 4.668 4.740 0.001 0.000 0.177 117 N C 0.818 176.001 175.510 -0.545 0.000 1.024 117 N CA 0.976 53.817 53.050 -0.349 0.000 0.893 117 N CB 0.190 38.423 38.487 -0.425 0.000 0.980 117 N HN 0.176 nan 8.380 nan 0.000 0.439 118 F N 0.279 120.218 119.950 -0.019 0.000 2.706 118 F HA 0.283 4.810 4.527 0.000 0.000 0.308 118 F C 1.862 177.733 175.800 0.117 0.000 1.095 118 F CA 0.105 58.157 58.000 0.087 0.000 1.244 118 F CB 0.077 39.241 39.000 0.274 0.000 1.063 118 F HN -0.051 nan 8.300 nan 0.000 0.582 119 G N 2.203 111.121 108.800 0.198 0.000 2.672 119 G HA2 -0.478 3.482 3.960 0.001 0.000 0.324 119 G HA3 -0.478 3.482 3.960 0.001 0.000 0.324 119 G C 1.423 176.453 174.900 0.218 0.000 1.286 119 G CA 0.944 46.139 45.100 0.159 0.000 1.004 119 G HN 0.461 nan 8.290 nan 0.000 0.548 120 K N 0.702 121.196 120.400 0.157 0.000 2.286 120 K HA -0.068 4.253 4.320 0.001 0.000 0.203 120 K C 2.040 178.740 176.600 0.166 0.000 1.045 120 K CA 2.178 58.546 56.287 0.135 0.000 0.935 120 K CB -0.161 32.395 32.500 0.093 0.000 0.737 120 K HN 0.617 nan 8.250 nan 0.000 0.460 121 E N 0.125 120.474 120.200 0.249 0.000 2.204 121 E HA -0.077 4.273 4.350 0.001 0.000 0.194 121 E C -0.172 176.591 176.600 0.270 0.000 0.989 121 E CA 0.384 56.957 56.400 0.289 0.000 0.824 121 E CB 0.025 29.989 29.700 0.441 0.000 0.756 121 E HN 0.271 nan 8.360 nan 0.000 0.477 122 F N 2.394 122.412 119.950 0.113 0.000 2.626 122 F HA 0.072 4.600 4.527 0.000 0.000 0.353 122 F C 0.365 176.140 175.800 -0.043 0.000 1.230 122 F CA -0.507 57.462 58.000 -0.051 0.000 1.298 122 F CB -0.393 38.612 39.000 0.008 0.000 1.670 122 F HN -0.225 nan 8.300 nan 0.000 0.633 123 T N 2.029 116.439 114.554 -0.241 0.000 2.856 123 T HA 0.168 4.518 4.350 0.001 0.000 0.306 123 T C -1.585 172.931 174.700 -0.306 0.000 1.062 123 T CA -1.354 60.628 62.100 -0.197 0.000 1.083 123 T CB 1.202 69.994 68.868 -0.127 0.000 0.984 123 T HN 0.208 nan 8.240 nan 0.000 0.542 124 P HA -0.112 nan 4.420 nan 0.000 0.215 124 P C 1.753 178.947 177.300 -0.176 0.000 1.157 124 P CA 0.681 63.691 63.100 -0.150 0.000 0.874 124 P CB -0.190 31.464 31.700 -0.076 0.000 0.790 125 V N -0.701 119.121 119.914 -0.155 0.000 2.343 125 V HA -0.202 3.918 4.120 0.001 0.000 0.247 125 V C 2.367 178.348 176.094 -0.189 0.000 1.051 125 V CA 1.440 63.658 62.300 -0.136 0.000 1.036 125 V CB -1.264 30.501 31.823 -0.097 0.000 0.654 125 V HN 0.066 nan 8.190 nan 0.000 0.451 126 L N 0.169 121.221 121.223 -0.285 0.000 2.083 126 L HA -0.183 4.158 4.340 0.001 0.000 0.209 126 L C 2.487 179.105 176.870 -0.420 0.000 1.083 126 L CA 2.023 56.643 54.840 -0.366 0.000 0.752 126 L CB -1.100 40.643 42.059 -0.527 0.000 0.899 126 L HN 0.436 nan 8.230 nan 0.000 0.433 127 Q N -0.937 118.478 119.800 -0.641 0.000 2.084 127 Q HA -0.213 4.127 4.340 0.001 0.000 0.202 127 Q C 2.087 178.037 176.000 -0.084 0.000 0.978 127 Q CA 1.883 57.406 55.803 -0.467 0.000 0.844 127 Q CB -0.080 28.436 28.738 -0.371 0.000 0.898 127 Q HN 0.590 nan 8.270 nan 0.000 0.426 128 A N 1.201 123.956 122.820 -0.107 0.000 1.908 128 A HA -0.234 4.087 4.320 0.001 0.000 0.218 128 A C 1.644 179.203 177.584 -0.042 0.000 1.181 128 A CA 1.895 53.902 52.037 -0.051 0.000 0.627 128 A CB -0.654 18.308 19.000 -0.063 0.000 0.818 128 A HN 0.478 nan 8.150 nan 0.000 0.445 129 D N -0.796 119.555 120.400 -0.082 0.000 2.097 129 D HA -0.131 4.510 4.640 0.001 0.000 0.195 129 D C 1.569 177.774 176.300 -0.160 0.000 0.989 129 D CA 1.172 55.087 54.000 -0.140 0.000 0.827 129 D CB -0.529 40.148 40.800 -0.204 0.000 0.966 129 D HN 0.469 nan 8.370 nan 0.000 0.456 130 F N 1.324 121.249 119.950 -0.042 0.000 2.216 130 F HA -0.119 4.408 4.527 0.000 0.000 0.300 130 F C 2.553 178.382 175.800 0.047 0.000 1.085 130 F CA 0.891 58.912 58.000 0.036 0.000 1.326 130 F CB -0.125 38.962 39.000 0.145 0.000 1.027 130 F HN -0.078 nan 8.300 nan 0.000 0.497 131 Q N 0.410 120.317 119.800 0.178 0.000 2.167 131 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 131 Q C 2.114 178.158 176.000 0.072 0.000 0.970 131 Q CA 1.151 57.029 55.803 0.125 0.000 0.855 131 Q CB -0.381 28.410 28.738 0.087 0.000 0.911 131 Q HN 0.469 nan 8.270 nan 0.000 0.438 132 K N 0.188 120.601 120.400 0.022 0.000 2.057 132 K HA -0.088 4.232 4.320 0.001 0.000 0.207 132 K C 2.240 178.837 176.600 -0.004 0.000 1.049 132 K CA 1.229 57.512 56.287 -0.007 0.000 0.931 132 K CB -0.099 32.375 32.500 -0.043 0.000 0.714 132 K HN 0.009 nan 8.250 nan 0.000 0.440 133 V N 1.653 121.557 119.914 -0.017 0.000 2.261 133 V HA -0.236 3.885 4.120 0.001 0.000 0.246 133 V C 2.489 178.639 176.094 0.093 0.000 1.047 133 V CA 2.010 64.310 62.300 0.000 0.000 1.015 133 V CB -0.730 31.046 31.823 -0.077 0.000 0.642 133 V HN 0.238 nan 8.190 nan 0.000 0.446 134 V N -0.445 119.577 119.914 0.180 0.000 2.490 134 V HA -0.157 3.963 4.120 0.001 0.000 0.250 134 V C 2.488 178.645 176.094 0.104 0.000 1.061 134 V CA 1.901 64.336 62.300 0.225 0.000 1.064 134 V CB -1.453 30.521 31.823 0.251 0.000 0.670 134 V HN 0.395 nan 8.190 nan 0.000 0.461 135 A N 1.465 124.330 122.820 0.074 0.000 1.902 135 A HA 0.029 4.349 4.320 0.001 0.000 0.217 135 A C 2.420 180.012 177.584 0.014 0.000 1.181 135 A CA 2.118 54.182 52.037 0.046 0.000 0.623 135 A CB -1.543 17.480 19.000 0.038 0.000 0.818 135 A HN 0.717 nan 8.150 nan 0.000 0.443 136 G N -0.632 108.163 108.800 -0.008 0.000 2.402 136 G HA2 -0.077 3.883 3.960 0.001 0.000 0.216 136 G HA3 -0.077 3.883 3.960 0.001 0.000 0.216 136 G C 1.502 176.327 174.900 -0.125 0.000 1.162 136 G CA 1.249 46.327 45.100 -0.037 0.000 0.777 136 G HN 0.328 nan 8.290 nan 0.000 0.539 137 V N 1.669 121.457 119.914 -0.210 0.000 2.295 137 V HA -0.132 3.989 4.120 0.001 0.000 0.246 137 V C 3.338 179.148 176.094 -0.473 0.000 1.049 137 V CA 2.022 63.988 62.300 -0.557 0.000 1.024 137 V CB -1.039 30.380 31.823 -0.673 0.000 0.648 137 V HN 0.464 nan 8.190 nan 0.000 0.447 138 A N 0.566 123.269 122.820 -0.195 0.000 1.883 138 A HA -0.260 4.061 4.320 0.001 0.000 0.217 138 A C 2.089 179.676 177.584 0.007 0.000 1.186 138 A CA 2.240 54.244 52.037 -0.055 0.000 0.624 138 A CB -0.754 18.304 19.000 0.096 0.000 0.822 138 A HN 0.592 nan 8.150 nan 0.000 0.444 139 N N 0.465 119.198 118.700 0.054 0.000 2.084 139 N HA -0.121 4.620 4.740 0.001 0.000 0.190 139 N C 1.872 177.496 175.510 0.191 0.000 1.030 139 N CA 1.748 54.930 53.050 0.220 0.000 0.849 139 N CB -0.709 37.870 38.487 0.153 0.000 1.012 139 N HN 0.464 nan 8.380 nan 0.000 0.423 140 A N 0.757 123.574 122.820 -0.004 0.000 2.019 140 A HA -0.043 4.277 4.320 0.001 0.000 0.219 140 A C 2.321 179.831 177.584 -0.123 0.000 1.164 140 A CA 0.922 52.937 52.037 -0.037 0.000 0.644 140 A CB -0.556 18.397 19.000 -0.078 0.000 0.805 140 A HN 0.236 nan 8.150 nan 0.000 0.449 141 L N -1.543 119.498 121.223 -0.304 0.000 2.209 141 L HA 0.005 4.345 4.340 0.001 0.000 0.207 141 L C 2.652 179.383 176.870 -0.232 0.000 1.094 141 L CA 0.802 55.352 54.840 -0.483 0.000 0.790 141 L CB -0.215 41.183 42.059 -1.101 0.000 0.932 141 L HN 0.393 nan 8.230 nan 0.000 0.447 142 A N -1.373 121.448 122.820 0.002 0.000 2.251 142 A HA -0.126 4.194 4.320 0.001 0.000 0.209 142 A C 1.879 179.370 177.584 -0.154 0.000 1.187 142 A CA 0.314 52.468 52.037 0.196 0.000 0.823 142 A CB -0.899 18.204 19.000 0.172 0.000 0.846 142 A HN 0.558 nan 8.150 nan 0.000 0.486 143 H N -0.204 118.762 119.070 -0.173 0.000 2.387 143 H HA -0.083 4.473 4.556 0.001 0.000 0.299 143 H C 1.701 176.992 175.328 -0.062 0.000 1.099 143 H CA 1.317 57.351 56.048 -0.024 0.000 1.315 143 H CB 0.074 29.899 29.762 0.107 0.000 1.380 143 H HN 0.208 nan 8.280 nan 0.000 0.513 144 R N -0.059 120.487 120.500 0.075 0.000 2.377 144 R HA -0.095 4.245 4.340 0.001 0.000 0.207 144 R C 0.308 176.464 176.300 -0.239 0.000 1.075 144 R CA 0.721 56.765 56.100 -0.093 0.000 1.035 144 R CB -0.280 29.876 30.300 -0.240 0.000 0.857 144 R HN 0.552 nan 8.270 nan 0.000 0.475 145 Y N -1.627 118.659 120.300 -0.023 0.000 2.891 145 Y HA 0.148 4.698 4.550 0.001 0.000 0.228 145 Y C 1.362 177.256 175.900 -0.010 0.000 1.000 145 Y CA -0.544 57.537 58.100 -0.032 0.000 1.491 145 Y CB -0.880 37.542 38.460 -0.064 0.000 1.394 145 Y HN 0.007 nan 8.280 nan 0.000 0.477 146 H N 0.000 119.196 119.070 0.210 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.095 56.048 0.079 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496