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 2c1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKTE GAEKKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAS QAESKVFYLK MKGDYYRYLA EVAXXXXXKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM QPTHPIRLGL ALNFSVFYYE ILNSPEKACS LAKTAFDEAI DATA SEQUENCE AELDTLSEES YKDSTLIMQL LRDNLTLWTS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 D N 0.340 120.735 120.400 -0.009 0.000 2.277 2 D HA 0.339 4.941 4.640 -0.063 0.000 0.250 2 D C 0.540 176.834 176.300 -0.010 0.000 1.032 2 D CA -0.676 53.319 54.000 -0.009 0.000 0.947 2 D CB 1.415 42.211 40.800 -0.006 0.000 1.159 2 D HN 0.607 nan 8.370 nan 0.000 0.460 3 K N 0.407 120.800 120.400 -0.011 0.000 2.127 3 K HA -0.228 4.054 4.320 -0.063 0.000 0.208 3 K C 0.995 177.590 176.600 -0.008 0.000 1.047 3 K CA 1.426 57.706 56.287 -0.012 0.000 0.927 3 K CB -0.128 32.366 32.500 -0.011 0.000 0.716 3 K HN 0.467 nan 8.250 nan 0.000 0.450 4 N N 0.379 119.075 118.700 -0.006 0.000 2.354 4 N HA -0.099 4.603 4.740 -0.063 0.000 0.179 4 N C 1.377 176.884 175.510 -0.005 0.000 1.021 4 N CA 0.904 53.952 53.050 -0.004 0.000 0.887 4 N CB 0.088 38.573 38.487 -0.003 0.000 0.974 4 N HN 0.385 nan 8.380 nan 0.000 0.437 5 E N 1.036 121.232 120.200 -0.007 0.000 2.076 5 E HA 0.018 4.330 4.350 -0.063 0.000 0.190 5 E C 2.111 178.705 176.600 -0.009 0.000 0.979 5 E CA 0.355 56.750 56.400 -0.008 0.000 0.807 5 E CB -0.012 29.683 29.700 -0.008 0.000 0.761 5 E HN 0.203 nan 8.360 nan 0.000 0.454 6 L N 0.769 121.987 121.223 -0.010 0.000 2.012 6 L HA -0.210 4.092 4.340 -0.063 0.000 0.210 6 L C 2.477 179.343 176.870 -0.007 0.000 1.073 6 L CA 0.891 55.724 54.840 -0.011 0.000 0.748 6 L CB -0.400 41.651 42.059 -0.014 0.000 0.891 6 L HN 0.057 nan 8.230 nan 0.000 0.431 7 V N -0.704 119.208 119.914 -0.004 0.000 2.407 7 V HA -0.249 3.833 4.120 -0.063 0.000 0.248 7 V C 2.445 178.539 176.094 0.001 0.000 1.055 7 V CA 1.426 63.727 62.300 0.001 0.000 1.049 7 V CB -0.502 31.323 31.823 0.003 0.000 0.662 7 V HN 0.509 nan 8.190 nan 0.000 0.455 8 Q N -0.242 119.556 119.800 -0.003 0.000 2.245 8 Q HA -0.066 4.236 4.340 -0.063 0.000 0.201 8 Q C 2.123 178.117 176.000 -0.009 0.000 0.955 8 Q CA 0.841 56.642 55.803 -0.004 0.000 0.870 8 Q CB -0.366 28.369 28.738 -0.005 0.000 0.945 8 Q HN 0.526 nan 8.270 nan 0.000 0.461 9 K N 0.608 121.002 120.400 -0.011 0.000 2.288 9 K HA 0.048 4.331 4.320 -0.063 0.000 0.201 9 K C 1.704 178.292 176.600 -0.020 0.000 1.048 9 K CA 0.813 57.090 56.287 -0.017 0.000 0.956 9 K CB 0.173 32.662 32.500 -0.018 0.000 0.746 9 K HN 0.138 nan 8.250 nan 0.000 0.461 10 A N 1.102 123.916 122.820 -0.010 0.000 1.970 10 A HA -0.078 4.204 4.320 -0.063 0.000 0.216 10 A C 1.734 179.318 177.584 -0.001 0.000 1.170 10 A CA 0.953 52.987 52.037 -0.005 0.000 0.645 10 A CB -0.031 18.976 19.000 0.010 0.000 0.816 10 A HN 0.206 nan 8.150 nan 0.000 0.447 11 K N -0.269 120.131 120.400 -0.000 0.000 2.116 11 K HA 0.141 4.423 4.320 -0.063 0.000 0.203 11 K C 1.717 178.310 176.600 -0.013 0.000 1.052 11 K CA 0.764 57.053 56.287 0.003 0.000 0.952 11 K CB -0.263 32.240 32.500 0.006 0.000 0.729 11 K HN 0.381 nan 8.250 nan 0.000 0.446 12 L N 0.886 122.095 121.223 -0.023 0.000 2.017 12 L HA -0.205 4.098 4.340 -0.063 0.000 0.208 12 L C 2.613 179.446 176.870 -0.062 0.000 1.073 12 L CA 1.264 56.082 54.840 -0.035 0.000 0.745 12 L CB -0.571 41.469 42.059 -0.032 0.000 0.894 12 L HN 0.216 nan 8.230 nan 0.000 0.432 13 A N -0.352 122.424 122.820 -0.073 0.000 1.940 13 A HA -0.286 3.996 4.320 -0.063 0.000 0.219 13 A C 2.259 179.718 177.584 -0.209 0.000 1.176 13 A CA 2.054 54.015 52.037 -0.126 0.000 0.631 13 A CB -0.556 18.379 19.000 -0.108 0.000 0.814 13 A HN 0.545 nan 8.150 nan 0.000 0.446 14 E N -0.867 119.252 120.200 -0.135 0.000 2.107 14 E HA -0.204 4.108 4.350 -0.063 0.000 0.191 14 E C 1.936 178.465 176.600 -0.119 0.000 0.982 14 E CA 1.020 57.344 56.400 -0.126 0.000 0.809 14 E CB -0.120 29.611 29.700 0.051 0.000 0.756 14 E HN 0.589 nan 8.360 nan 0.000 0.459 15 Q N -0.134 119.621 119.800 -0.076 0.000 2.172 15 Q HA -0.021 4.281 4.340 -0.063 0.000 0.200 15 Q C 1.983 177.932 176.000 -0.085 0.000 0.964 15 Q CA 1.177 56.948 55.803 -0.054 0.000 0.855 15 Q CB -0.055 28.665 28.738 -0.031 0.000 0.918 15 Q HN 0.350 nan 8.270 nan 0.000 0.444 16 A N 0.936 123.684 122.820 -0.121 0.000 2.209 16 A HA -0.087 4.195 4.320 -0.063 0.000 0.212 16 A C 0.287 177.757 177.584 -0.190 0.000 1.158 16 A CA 0.362 52.322 52.037 -0.128 0.000 0.742 16 A CB -0.204 18.726 19.000 -0.118 0.000 0.790 16 A HN 0.459 nan 8.150 nan 0.000 0.472 17 E N -0.971 119.035 120.200 -0.323 0.000 2.297 17 E HA -0.210 4.102 4.350 -0.063 0.000 0.228 17 E C -0.556 175.682 176.600 -0.602 0.000 1.213 17 E CA 0.461 56.520 56.400 -0.569 0.000 0.712 17 E CB -1.496 28.092 29.700 -0.188 0.000 1.202 17 E HN 0.682 nan 8.360 nan 0.000 0.376 18 R N 0.714 120.852 120.500 -0.603 0.000 2.396 18 R HA 0.222 4.524 4.340 -0.063 0.000 0.292 18 R C 0.045 176.147 176.300 -0.330 0.000 1.240 18 R CA -0.331 55.568 56.100 -0.335 0.000 1.270 18 R CB 0.365 30.549 30.300 -0.192 0.000 1.108 18 R HN 0.140 nan 8.270 nan 0.000 0.573 19 Y N 0.347 120.623 120.300 -0.040 0.000 2.365 19 Y HA -0.082 4.431 4.550 -0.062 0.000 0.293 19 Y C 1.649 177.484 175.900 -0.109 0.000 1.119 19 Y CA 0.736 58.798 58.100 -0.063 0.000 1.203 19 Y CB 0.304 38.735 38.460 -0.049 0.000 1.026 19 Y HN 0.391 nan 8.280 nan 0.000 0.549 20 D N 0.297 120.727 120.400 0.049 0.000 2.123 20 D HA -0.176 4.426 4.640 -0.063 0.000 0.196 20 D C 1.499 177.762 176.300 -0.061 0.000 0.992 20 D CA 1.605 55.585 54.000 -0.032 0.000 0.833 20 D CB -0.331 40.462 40.800 -0.011 0.000 0.954 20 D HN 0.303 nan 8.370 nan 0.000 0.455 21 D N 0.290 120.659 120.400 -0.052 0.000 2.104 21 D HA -0.152 4.450 4.640 -0.063 0.000 0.194 21 D C 2.025 178.291 176.300 -0.057 0.000 0.994 21 D CA 0.602 54.569 54.000 -0.055 0.000 0.830 21 D CB -0.394 40.369 40.800 -0.062 0.000 0.959 21 D HN 0.210 nan 8.370 nan 0.000 0.452 22 M N -0.033 119.535 119.600 -0.054 0.000 2.296 22 M HA -0.090 4.352 4.480 -0.063 0.000 0.265 22 M C 1.732 178.001 176.300 -0.052 0.000 1.064 22 M CA 1.360 56.642 55.300 -0.029 0.000 1.109 22 M CB 0.193 32.807 32.600 0.024 0.000 1.396 22 M HN 0.005 nan 8.290 nan 0.000 0.430 23 A N -0.022 122.711 122.820 -0.145 0.000 1.975 23 A HA 0.213 4.495 4.320 -0.063 0.000 0.215 23 A C 2.269 179.751 177.584 -0.170 0.000 1.170 23 A CA 1.097 52.932 52.037 -0.337 0.000 0.656 23 A CB -0.822 17.645 19.000 -0.889 0.000 0.821 23 A HN 0.603 nan 8.150 nan 0.000 0.449 24 A N -0.408 122.347 122.820 -0.108 0.000 1.883 24 A HA -0.209 4.073 4.320 -0.063 0.000 0.217 24 A C 2.307 179.880 177.584 -0.019 0.000 1.186 24 A CA 1.798 53.812 52.037 -0.038 0.000 0.624 24 A CB -1.383 17.598 19.000 -0.032 0.000 0.822 24 A HN 0.582 nan 8.150 nan 0.000 0.444 25 C N -1.067 118.218 119.300 -0.024 0.000 2.413 25 C HA -0.157 4.265 4.460 -0.063 0.000 0.277 25 C C 2.833 177.819 174.990 -0.007 0.000 1.228 25 C CA 1.518 60.526 59.018 -0.017 0.000 1.731 25 C CB -1.092 26.638 27.740 -0.016 0.000 2.042 25 C HN 0.582 nan 8.230 nan 0.000 0.468 26 M N 0.872 120.478 119.600 0.010 0.000 2.279 26 M HA -0.082 4.360 4.480 -0.063 0.000 0.264 26 M C 2.076 178.405 176.300 0.048 0.000 1.062 26 M CA 1.285 56.608 55.300 0.039 0.000 1.099 26 M CB -1.386 31.262 32.600 0.080 0.000 1.394 26 M HN 0.516 nan 8.290 nan 0.000 0.426 27 K N -0.466 119.977 120.400 0.072 0.000 2.103 27 K HA -0.046 4.236 4.320 -0.063 0.000 0.204 27 K C 1.966 178.523 176.600 -0.071 0.000 1.052 27 K CA 1.297 57.614 56.287 0.050 0.000 0.945 27 K CB 0.183 32.771 32.500 0.147 0.000 0.722 27 K HN 0.137 nan 8.250 nan 0.000 0.443 28 S N 0.495 116.164 115.700 -0.051 0.000 2.383 28 S HA -0.078 4.354 4.470 -0.063 0.000 0.227 28 S C 1.875 176.415 174.600 -0.099 0.000 1.026 28 S CA 1.024 59.178 58.200 -0.077 0.000 0.981 28 S CB -0.033 63.141 63.200 -0.043 0.000 0.818 28 S HN 0.126 nan 8.310 nan 0.000 0.472 29 V N 1.760 121.630 119.914 -0.074 0.000 2.261 29 V HA -0.201 3.881 4.120 -0.063 0.000 0.246 29 V C 2.527 178.545 176.094 -0.128 0.000 1.047 29 V CA 2.183 64.441 62.300 -0.071 0.000 1.015 29 V CB -1.389 30.414 31.823 -0.033 0.000 0.642 29 V HN 0.493 nan 8.190 nan 0.000 0.446 30 T N -0.155 114.299 114.554 -0.167 0.000 2.699 30 T HA -0.248 4.064 4.350 -0.063 0.000 0.268 30 T C 1.574 175.918 174.700 -0.592 0.000 1.036 30 T CA 1.764 63.691 62.100 -0.288 0.000 1.147 30 T CB -0.343 68.362 68.868 -0.271 0.000 0.862 30 T HN 0.613 nan 8.240 nan 0.000 0.446 31 E N 0.827 120.642 120.200 -0.642 0.000 2.511 31 E HA -0.002 4.310 4.350 -0.063 0.000 0.196 31 E C 1.781 178.166 176.600 -0.360 0.000 1.066 31 E CA 0.140 56.005 56.400 -0.891 0.000 0.871 31 E CB -0.031 29.362 29.700 -0.512 0.000 0.863 31 E HN 0.571 nan 8.360 nan 0.000 0.520 32 Q N -0.487 119.182 119.800 -0.217 0.000 2.444 32 Q HA 0.036 4.338 4.340 -0.063 0.000 0.206 32 Q C 1.251 177.255 176.000 0.007 0.000 0.948 32 Q CA 0.365 56.129 55.803 -0.066 0.000 0.946 32 Q CB 0.492 29.200 28.738 -0.051 0.000 1.027 32 Q HN 0.433 nan 8.270 nan 0.000 0.513 33 G N 0.857 109.685 108.800 0.047 0.000 2.228 33 G HA2 -0.380 3.542 3.960 -0.063 0.000 0.270 33 G HA3 -0.380 3.542 3.960 -0.063 0.000 0.270 33 G C 0.315 175.277 174.900 0.104 0.000 0.976 33 G CA 0.355 45.572 45.100 0.194 0.000 0.636 33 G HN 0.551 nan 8.290 nan 0.000 0.542 34 A N 0.104 122.953 122.820 0.049 0.000 2.354 34 A HA 0.646 4.928 4.320 -0.063 0.000 0.269 34 A C 0.502 178.108 177.584 0.037 0.000 1.109 34 A CA 0.559 52.618 52.037 0.037 0.000 0.800 34 A CB 0.472 19.484 19.000 0.021 0.000 1.045 34 A HN 0.740 nan 8.150 nan 0.000 0.489 35 E N 1.678 121.905 120.200 0.045 0.000 2.437 35 E HA 0.208 4.520 4.350 -0.063 0.000 0.263 35 E C -0.799 175.834 176.600 0.054 0.000 1.030 35 E CA -0.070 56.365 56.400 0.058 0.000 0.934 35 E CB 0.294 30.034 29.700 0.066 0.000 0.943 35 E HN 0.554 nan 8.360 nan 0.000 0.444 36 L N 3.184 124.456 121.223 0.082 0.000 2.357 36 L HA 0.252 4.554 4.340 -0.063 0.000 0.273 36 L C 0.611 177.511 176.870 0.050 0.000 1.080 36 L CA -0.881 54.001 54.840 0.069 0.000 0.803 36 L CB 1.374 43.493 42.059 0.100 0.000 1.174 36 L HN 0.621 nan 8.230 nan 0.000 0.443 37 S N 0.526 116.236 115.700 0.017 0.000 2.614 37 S HA 0.048 4.480 4.470 -0.063 0.000 0.265 37 S C 0.922 175.494 174.600 -0.047 0.000 1.303 37 S CA -0.583 57.612 58.200 -0.009 0.000 1.000 37 S CB 1.075 64.270 63.200 -0.008 0.000 0.935 37 S HN 0.745 nan 8.310 nan 0.000 0.551 38 N N 1.001 119.659 118.700 -0.071 0.000 2.060 38 N HA -0.266 4.436 4.740 -0.063 0.000 0.195 38 N C 1.761 177.208 175.510 -0.104 0.000 1.028 38 N CA 2.050 55.027 53.050 -0.121 0.000 0.861 38 N CB -0.290 38.144 38.487 -0.088 0.000 1.029 38 N HN 0.905 nan 8.380 nan 0.000 0.428 39 E N 0.620 120.789 120.200 -0.052 0.000 2.051 39 E HA -0.182 4.130 4.350 -0.063 0.000 0.192 39 E C 1.618 178.211 176.600 -0.011 0.000 0.991 39 E CA 1.147 57.532 56.400 -0.026 0.000 0.799 39 E CB -0.034 29.659 29.700 -0.011 0.000 0.748 39 E HN 0.425 nan 8.360 nan 0.000 0.449 40 E N 0.239 120.435 120.200 -0.006 0.000 2.110 40 E HA -0.187 4.125 4.350 -0.063 0.000 0.193 40 E C 2.275 178.894 176.600 0.032 0.000 0.988 40 E CA 0.708 57.118 56.400 0.017 0.000 0.804 40 E CB -0.079 29.633 29.700 0.019 0.000 0.745 40 E HN 0.161 nan 8.360 nan 0.000 0.458 41 R N 0.795 121.283 120.500 -0.020 0.000 2.066 41 R HA -0.100 4.202 4.340 -0.063 0.000 0.232 41 R C 1.819 178.098 176.300 -0.036 0.000 1.131 41 R CA 1.258 57.321 56.100 -0.062 0.000 0.955 41 R CB -0.049 30.038 30.300 -0.355 0.000 0.851 41 R HN 0.144 nan 8.270 nan 0.000 0.432 42 N N 0.852 119.507 118.700 -0.075 0.000 2.272 42 N HA -0.162 4.540 4.740 -0.063 0.000 0.185 42 N C 1.822 177.407 175.510 0.126 0.000 1.014 42 N CA 0.979 54.063 53.050 0.058 0.000 0.870 42 N CB -0.138 38.364 38.487 0.024 0.000 0.975 42 N HN 0.279 nan 8.380 nan 0.000 0.433 43 L N -0.038 121.243 121.223 0.097 0.000 2.131 43 L HA -0.041 4.261 4.340 -0.063 0.000 0.206 43 L C 2.190 179.148 176.870 0.147 0.000 1.087 43 L CA 0.320 55.225 54.840 0.108 0.000 0.767 43 L CB -0.241 41.862 42.059 0.073 0.000 0.917 43 L HN 0.092 nan 8.230 nan 0.000 0.441 44 L N -1.003 120.324 121.223 0.175 0.000 2.046 44 L HA -0.198 4.104 4.340 -0.063 0.000 0.208 44 L C 2.673 179.740 176.870 0.328 0.000 1.077 44 L CA 1.920 56.908 54.840 0.246 0.000 0.747 44 L CB -0.442 41.762 42.059 0.241 0.000 0.896 44 L HN 0.175 nan 8.230 nan 0.000 0.432 45 S N -1.448 114.455 115.700 0.339 0.000 2.355 45 S HA -0.136 4.296 4.470 -0.063 0.000 0.222 45 S C 1.969 176.737 174.600 0.280 0.000 1.031 45 S CA 1.412 59.836 58.200 0.373 0.000 0.993 45 S CB -0.429 63.087 63.200 0.528 0.000 0.859 45 S HN 0.293 nan 8.310 nan 0.000 0.453 46 V N 2.406 122.448 119.914 0.213 0.000 2.392 46 V HA -0.169 3.913 4.120 -0.063 0.000 0.249 46 V C 2.850 178.998 176.094 0.090 0.000 1.059 46 V CA 1.809 64.189 62.300 0.132 0.000 1.051 46 V CB -1.418 30.480 31.823 0.126 0.000 0.658 46 V HN 0.621 nan 8.190 nan 0.000 0.455 47 A N -0.922 121.980 122.820 0.137 0.000 1.845 47 A HA -0.244 4.038 4.320 -0.063 0.000 0.215 47 A C 2.067 179.652 177.584 0.000 0.000 1.195 47 A CA 2.098 54.181 52.037 0.076 0.000 0.616 47 A CB -0.872 18.135 19.000 0.012 0.000 0.832 47 A HN 0.546 nan 8.150 nan 0.000 0.443 48 Y N -0.055 120.306 120.300 0.101 0.000 2.373 48 Y HA -0.089 4.423 4.550 -0.064 0.000 0.293 48 Y C 2.371 178.378 175.900 0.178 0.000 1.129 48 Y CA 1.485 59.658 58.100 0.123 0.000 1.226 48 Y CB -0.001 38.501 38.460 0.070 0.000 1.000 48 Y HN 0.258 nan 8.280 nan 0.000 0.549 49 K N 0.623 121.184 120.400 0.268 0.000 2.063 49 K HA -0.217 4.065 4.320 -0.063 0.000 0.208 49 K C 1.414 177.976 176.600 -0.062 0.000 1.048 49 K CA 1.630 57.988 56.287 0.118 0.000 0.928 49 K CB -0.212 32.331 32.500 0.073 0.000 0.713 49 K HN 0.407 nan 8.250 nan 0.000 0.442 50 N N 0.253 118.831 118.700 -0.203 0.000 2.250 50 N HA -0.100 4.602 4.740 -0.063 0.000 0.181 50 N C 1.936 177.322 175.510 -0.207 0.000 1.017 50 N CA 0.872 53.681 53.050 -0.402 0.000 0.866 50 N CB 0.010 37.791 38.487 -1.176 0.000 0.985 50 N HN -0.020 nan 8.380 nan 0.000 0.429 51 V N 0.981 120.835 119.914 -0.100 0.000 2.343 51 V HA -0.137 3.945 4.120 -0.063 0.000 0.247 51 V C 2.321 178.434 176.094 0.032 0.000 1.051 51 V CA 1.248 63.547 62.300 -0.001 0.000 1.036 51 V CB -0.346 31.469 31.823 -0.013 0.000 0.654 51 V HN 0.093 nan 8.190 nan 0.000 0.451 52 V N 0.379 120.330 119.914 0.062 0.000 2.649 52 V HA 0.041 4.123 4.120 -0.063 0.000 0.248 52 V C 2.383 178.414 176.094 -0.104 0.000 1.054 52 V CA 1.727 64.046 62.300 0.031 0.000 1.073 52 V CB -0.085 31.830 31.823 0.153 0.000 0.699 52 V HN 0.568 nan 8.190 nan 0.000 0.463 53 G N -0.703 108.014 108.800 -0.138 0.000 2.443 53 G HA2 -0.150 3.772 3.960 -0.063 0.000 0.219 53 G HA3 -0.150 3.772 3.960 -0.063 0.000 0.219 53 G C 1.679 176.525 174.900 -0.090 0.000 1.131 53 G CA 0.954 45.955 45.100 -0.165 0.000 0.775 53 G HN 0.642 nan 8.290 nan 0.000 0.547 54 A N 1.088 123.875 122.820 -0.054 0.000 1.855 54 A HA 0.023 4.305 4.320 -0.063 0.000 0.215 54 A C 2.495 180.082 177.584 0.004 0.000 1.191 54 A CA 1.821 53.851 52.037 -0.011 0.000 0.613 54 A CB -0.333 18.675 19.000 0.014 0.000 0.829 54 A HN 0.252 nan 8.150 nan 0.000 0.442 55 R N -0.270 120.232 120.500 0.003 0.000 2.073 55 R HA -0.029 4.273 4.340 -0.063 0.000 0.234 55 R C 2.300 178.628 176.300 0.047 0.000 1.134 55 R CA 1.734 57.848 56.100 0.023 0.000 0.952 55 R CB -0.595 29.716 30.300 0.017 0.000 0.850 55 R HN 0.571 nan 8.270 nan 0.000 0.433 56 R N -0.514 119.970 120.500 -0.027 0.000 2.103 56 R HA -0.131 4.171 4.340 -0.063 0.000 0.242 56 R C 2.445 178.794 176.300 0.083 0.000 1.142 56 R CA 1.837 57.918 56.100 -0.031 0.000 0.960 56 R CB -0.495 29.692 30.300 -0.189 0.000 0.858 56 R HN 0.170 nan 8.270 nan 0.000 0.439 57 S N -0.136 115.587 115.700 0.038 0.000 2.355 57 S HA -0.101 4.332 4.470 -0.063 0.000 0.222 57 S C 1.901 176.548 174.600 0.079 0.000 1.031 57 S CA 1.528 59.761 58.200 0.055 0.000 0.993 57 S CB -0.041 63.172 63.200 0.022 0.000 0.859 57 S HN 0.283 nan 8.310 nan 0.000 0.453 58 S N -0.201 115.541 115.700 0.070 0.000 2.399 58 S HA -0.111 4.321 4.470 -0.063 0.000 0.231 58 S C 1.212 175.844 174.600 0.054 0.000 1.022 58 S CA 1.141 59.368 58.200 0.046 0.000 0.983 58 S CB -0.408 62.797 63.200 0.008 0.000 0.803 58 S HN 0.786 nan 8.310 nan 0.000 0.480 59 W N 2.462 123.727 121.300 -0.058 0.000 2.409 59 W HA 0.022 4.642 4.660 -0.066 0.000 0.299 59 W C 2.307 178.812 176.519 -0.023 0.000 1.203 59 W CA 0.842 58.157 57.345 -0.051 0.000 1.298 59 W CB -0.091 29.343 29.460 -0.044 0.000 1.127 59 W HN 0.096 nan 8.180 nan 0.000 0.528 60 R N -0.377 120.280 120.500 0.262 0.000 2.070 60 R HA -0.166 4.136 4.340 -0.063 0.000 0.233 60 R C 1.997 178.271 176.300 -0.044 0.000 1.137 60 R CA 2.051 58.239 56.100 0.146 0.000 0.945 60 R CB -1.155 29.265 30.300 0.199 0.000 0.845 60 R HN 0.121 nan 8.270 nan 0.000 0.430 61 V N 0.688 120.591 119.914 -0.018 0.000 2.252 61 V HA -0.246 3.836 4.120 -0.063 0.000 0.249 61 V C 2.354 178.398 176.094 -0.085 0.000 1.056 61 V CA 1.847 64.127 62.300 -0.034 0.000 1.022 61 V CB -0.412 31.411 31.823 0.001 0.000 0.641 61 V HN 0.153 nan 8.190 nan 0.000 0.445 62 V N -0.408 119.427 119.914 -0.131 0.000 2.548 62 V HA -0.167 3.915 4.120 -0.063 0.000 0.249 62 V C 2.481 178.420 176.094 -0.258 0.000 1.055 62 V CA 1.934 64.146 62.300 -0.147 0.000 1.065 62 V CB -0.365 31.386 31.823 -0.120 0.000 0.681 62 V HN 0.547 nan 8.190 nan 0.000 0.462 63 S N -0.285 115.133 115.700 -0.471 0.000 2.382 63 S HA -0.196 4.236 4.470 -0.063 0.000 0.228 63 S C 2.211 176.652 174.600 -0.265 0.000 1.027 63 S CA 1.712 59.600 58.200 -0.520 0.000 0.991 63 S CB -0.296 62.327 63.200 -0.961 0.000 0.823 63 S HN 0.589 nan 8.310 nan 0.000 0.469 64 S N 1.016 116.604 115.700 -0.187 0.000 2.387 64 S HA 0.057 4.489 4.470 -0.063 0.000 0.226 64 S C 1.740 176.298 174.600 -0.071 0.000 1.026 64 S CA 0.618 58.761 58.200 -0.095 0.000 0.972 64 S CB -0.357 62.809 63.200 -0.056 0.000 0.814 64 S HN 0.460 nan 8.310 nan 0.000 0.477 65 I N 1.204 121.731 120.570 -0.072 0.000 2.202 65 I HA -0.104 4.029 4.170 -0.063 0.000 0.242 65 I C 2.782 178.869 176.117 -0.051 0.000 1.091 65 I CA 1.119 62.390 61.300 -0.047 0.000 1.368 65 I CB -0.492 37.488 38.000 -0.034 0.000 1.058 65 I HN 0.303 nan 8.210 nan 0.000 0.410 66 E N 0.960 121.115 120.200 -0.075 0.000 2.108 66 E HA -0.308 4.004 4.350 -0.063 0.000 0.203 66 E C 2.178 178.744 176.600 -0.056 0.000 1.022 66 E CA 1.905 58.261 56.400 -0.073 0.000 0.823 66 E CB -0.137 29.490 29.700 -0.121 0.000 0.744 66 E HN 0.603 nan 8.360 nan 0.000 0.456 67 Q N -0.333 119.430 119.800 -0.062 0.000 2.123 67 Q HA -0.100 4.202 4.340 -0.063 0.000 0.199 67 Q C 2.112 178.095 176.000 -0.028 0.000 0.966 67 Q CA 0.938 56.717 55.803 -0.041 0.000 0.845 67 Q CB -0.026 28.688 28.738 -0.040 0.000 0.907 67 Q HN 0.007 nan 8.270 nan 0.000 0.439 68 K N 0.219 120.602 120.400 -0.029 0.000 2.283 68 K HA -0.062 4.220 4.320 -0.063 0.000 0.202 68 K C 1.632 178.222 176.600 -0.017 0.000 1.048 68 K CA 1.348 57.623 56.287 -0.019 0.000 0.948 68 K CB 0.169 32.658 32.500 -0.018 0.000 0.742 68 K HN 0.252 nan 8.250 nan 0.000 0.458 69 T N -1.700 112.842 114.554 -0.020 0.000 3.235 69 T HA 0.090 4.402 4.350 -0.063 0.000 0.251 69 T C 0.211 174.903 174.700 -0.014 0.000 1.060 69 T CA -0.501 61.589 62.100 -0.016 0.000 0.949 69 T CB -0.204 68.654 68.868 -0.017 0.000 1.020 69 T HN 0.033 nan 8.240 nan 0.000 0.564 70 E N 1.211 121.403 120.200 -0.013 0.000 2.465 70 E HA 0.357 4.669 4.350 -0.063 0.000 0.260 70 E C 1.471 178.066 176.600 -0.008 0.000 0.980 70 E CA 1.314 57.708 56.400 -0.010 0.000 0.927 70 E CB -0.555 29.139 29.700 -0.009 0.000 0.934 70 E HN 0.419 nan 8.360 nan 0.000 0.459 71 G N 2.688 111.484 108.800 -0.007 0.000 2.217 71 G HA2 -0.256 3.666 3.960 -0.063 0.000 0.246 71 G HA3 -0.256 3.666 3.960 -0.063 0.000 0.246 71 G C 0.233 175.129 174.900 -0.006 0.000 0.990 71 G CA 0.079 45.175 45.100 -0.005 0.000 0.627 71 G HN 1.086 nan 8.290 nan 0.000 0.522 72 A N 0.545 123.361 122.820 -0.007 0.000 2.511 72 A HA 0.743 5.025 4.320 -0.063 0.000 0.340 72 A C 0.861 178.441 177.584 -0.007 0.000 1.396 72 A CA 1.013 53.046 52.037 -0.007 0.000 0.887 72 A CB 0.517 19.512 19.000 -0.009 0.000 1.145 72 A HN 0.553 nan 8.150 nan 0.000 0.497 73 E N 2.601 122.798 120.200 -0.006 0.000 2.085 73 E HA -0.227 4.085 4.350 -0.063 0.000 0.194 73 E C 1.354 177.951 176.600 -0.005 0.000 0.994 73 E CA 1.791 58.188 56.400 -0.005 0.000 0.801 73 E CB -0.019 29.679 29.700 -0.003 0.000 0.743 73 E HN 0.732 nan 8.360 nan 0.000 0.453 74 K N 0.307 120.703 120.400 -0.007 0.000 2.031 74 K HA -0.093 4.189 4.320 -0.063 0.000 0.205 74 K C 2.323 178.917 176.600 -0.010 0.000 1.049 74 K CA 1.348 57.630 56.287 -0.008 0.000 0.939 74 K CB 0.007 32.501 32.500 -0.009 0.000 0.717 74 K HN 0.031 nan 8.250 nan 0.000 0.438 75 K N 0.961 121.354 120.400 -0.011 0.000 2.009 75 K HA -0.222 4.060 4.320 -0.063 0.000 0.210 75 K C 2.313 178.906 176.600 -0.012 0.000 1.049 75 K CA 1.483 57.761 56.287 -0.014 0.000 0.929 75 K CB -0.103 32.389 32.500 -0.014 0.000 0.714 75 K HN 0.175 nan 8.250 nan 0.000 0.440 76 Q N 0.919 120.713 119.800 -0.011 0.000 2.135 76 Q HA -0.239 4.063 4.340 -0.063 0.000 0.204 76 Q C 2.272 178.268 176.000 -0.006 0.000 0.981 76 Q CA 1.450 57.246 55.803 -0.011 0.000 0.856 76 Q CB 0.107 28.838 28.738 -0.011 0.000 0.902 76 Q HN 0.335 nan 8.270 nan 0.000 0.425 77 Q N -0.257 119.542 119.800 -0.002 0.000 2.079 77 Q HA -0.198 4.104 4.340 -0.063 0.000 0.200 77 Q C 2.025 178.031 176.000 0.010 0.000 0.974 77 Q CA 1.366 57.172 55.803 0.004 0.000 0.840 77 Q CB -0.003 28.737 28.738 0.003 0.000 0.898 77 Q HN 0.349 nan 8.270 nan 0.000 0.430 78 M N 0.031 119.633 119.600 0.003 0.000 2.108 78 M HA -0.154 4.288 4.480 -0.063 0.000 0.261 78 M C 1.969 178.287 176.300 0.030 0.000 1.066 78 M CA 1.927 57.228 55.300 0.002 0.000 1.107 78 M CB -0.231 32.355 32.600 -0.022 0.000 1.356 78 M HN 0.314 nan 8.290 nan 0.000 0.406 79 A N -0.617 122.216 122.820 0.022 0.000 1.930 79 A HA -0.166 4.116 4.320 -0.063 0.000 0.217 79 A C 2.231 179.830 177.584 0.025 0.000 1.175 79 A CA 1.746 53.803 52.037 0.033 0.000 0.627 79 A CB -0.709 18.287 19.000 -0.007 0.000 0.815 79 A HN 0.550 nan 8.150 nan 0.000 0.443 80 R N -0.213 120.294 120.500 0.011 0.000 2.066 80 R HA -0.145 4.157 4.340 -0.063 0.000 0.232 80 R C 1.971 178.293 176.300 0.038 0.000 1.131 80 R CA 1.801 57.905 56.100 0.005 0.000 0.955 80 R CB -0.271 30.032 30.300 0.006 0.000 0.851 80 R HN 0.627 nan 8.270 nan 0.000 0.432 81 E N -0.831 119.406 120.200 0.063 0.000 2.106 81 E HA -0.215 4.097 4.350 -0.063 0.000 0.192 81 E C 1.636 178.323 176.600 0.145 0.000 0.984 81 E CA 1.239 57.691 56.400 0.086 0.000 0.806 81 E CB -0.123 29.622 29.700 0.075 0.000 0.750 81 E HN 0.325 nan 8.360 nan 0.000 0.458 82 Y N 1.268 121.564 120.300 -0.007 0.000 2.220 82 Y HA -0.105 4.407 4.550 -0.063 0.000 0.291 82 Y C 2.295 178.194 175.900 -0.002 0.000 1.129 82 Y CA 1.471 59.569 58.100 -0.003 0.000 1.161 82 Y CB -0.111 38.341 38.460 -0.014 0.000 0.997 82 Y HN -0.143 nan 8.280 nan 0.000 0.522 83 R N 0.597 121.080 120.500 -0.028 0.000 2.094 83 R HA -0.220 4.082 4.340 -0.063 0.000 0.239 83 R C 2.003 178.304 176.300 0.002 0.000 1.137 83 R CA 2.302 58.323 56.100 -0.130 0.000 0.943 83 R CB -0.394 29.777 30.300 -0.214 0.000 0.850 83 R HN 0.419 nan 8.270 nan 0.000 0.433 84 E N 0.128 120.355 120.200 0.044 0.000 2.160 84 E HA -0.241 4.071 4.350 -0.063 0.000 0.195 84 E C 1.974 178.612 176.600 0.063 0.000 0.991 84 E CA 1.416 57.865 56.400 0.082 0.000 0.810 84 E CB -0.010 29.734 29.700 0.072 0.000 0.742 84 E HN 0.367 nan 8.360 nan 0.000 0.466 85 K N 1.025 121.441 120.400 0.027 0.000 2.031 85 K HA -0.116 4.167 4.320 -0.063 0.000 0.205 85 K C 2.032 178.613 176.600 -0.032 0.000 1.049 85 K CA 0.936 57.230 56.287 0.011 0.000 0.939 85 K CB -0.038 32.489 32.500 0.044 0.000 0.717 85 K HN 0.007 nan 8.250 nan 0.000 0.438 86 I N 1.506 122.005 120.570 -0.119 0.000 2.335 86 I HA -0.264 3.868 4.170 -0.063 0.000 0.251 86 I C 2.182 178.349 176.117 0.083 0.000 1.129 86 I CA 1.402 62.667 61.300 -0.057 0.000 1.402 86 I CB -0.170 37.765 38.000 -0.108 0.000 1.069 86 I HN 0.303 nan 8.210 nan 0.000 0.424 87 E N 0.075 120.369 120.200 0.157 0.000 2.072 87 E HA -0.177 4.135 4.350 -0.063 0.000 0.191 87 E C 2.183 178.821 176.600 0.062 0.000 0.985 87 E CA 1.765 58.251 56.400 0.143 0.000 0.801 87 E CB -0.069 29.756 29.700 0.208 0.000 0.750 87 E HN 0.460 nan 8.360 nan 0.000 0.452 88 T N 1.261 115.850 114.554 0.058 0.000 2.652 88 T HA -0.185 4.127 4.350 -0.063 0.000 0.267 88 T C 1.586 176.307 174.700 0.035 0.000 1.039 88 T CA 1.341 63.466 62.100 0.042 0.000 1.153 88 T CB -0.261 68.632 68.868 0.042 0.000 0.863 88 T HN 0.238 nan 8.240 nan 0.000 0.428 89 E N 0.749 120.970 120.200 0.034 0.000 2.070 89 E HA -0.149 4.163 4.350 -0.063 0.000 0.197 89 E C 2.266 178.890 176.600 0.039 0.000 1.004 89 E CA 1.000 57.421 56.400 0.035 0.000 0.805 89 E CB -0.388 29.329 29.700 0.027 0.000 0.744 89 E HN 0.391 nan 8.360 nan 0.000 0.451 90 L N 0.595 121.837 121.223 0.030 0.000 2.093 90 L HA -0.160 4.142 4.340 -0.063 0.000 0.208 90 L C 2.611 179.496 176.870 0.025 0.000 1.085 90 L CA 1.049 55.900 54.840 0.019 0.000 0.755 90 L CB -0.005 42.037 42.059 -0.028 0.000 0.904 90 L HN 0.039 nan 8.230 nan 0.000 0.435 91 R N -0.387 120.122 120.500 0.015 0.000 2.062 91 R HA -0.137 4.165 4.340 -0.063 0.000 0.229 91 R C 1.851 178.158 176.300 0.013 0.000 1.128 91 R CA 1.498 57.604 56.100 0.009 0.000 0.960 91 R CB -0.268 30.036 30.300 0.008 0.000 0.855 91 R HN 0.374 nan 8.270 nan 0.000 0.432 92 D N 0.721 121.134 120.400 0.022 0.000 2.158 92 D HA -0.181 4.421 4.640 -0.063 0.000 0.197 92 D C 1.824 178.144 176.300 0.034 0.000 0.995 92 D CA 1.257 55.272 54.000 0.024 0.000 0.846 92 D CB -0.134 40.687 40.800 0.035 0.000 0.941 92 D HN 0.267 nan 8.370 nan 0.000 0.456 93 I N 0.125 120.734 120.570 0.064 0.000 2.233 93 I HA -0.224 3.908 4.170 -0.063 0.000 0.243 93 I C 2.449 178.600 176.117 0.057 0.000 1.093 93 I CA 0.514 61.881 61.300 0.112 0.000 1.380 93 I CB -0.150 37.955 38.000 0.175 0.000 1.067 93 I HN 0.048 nan 8.210 nan 0.000 0.413 94 C N 1.025 120.374 119.300 0.082 0.000 2.429 94 C HA -0.122 4.300 4.460 -0.063 0.000 0.277 94 C C 2.546 177.467 174.990 -0.116 0.000 1.262 94 C CA 0.833 59.898 59.018 0.078 0.000 1.733 94 C CB -1.342 26.458 27.740 0.100 0.000 2.010 94 C HN 0.541 nan 8.230 nan 0.000 0.483 95 N N 0.833 119.473 118.700 -0.100 0.000 2.459 95 N HA -0.102 4.600 4.740 -0.063 0.000 0.181 95 N C 1.258 176.683 175.510 -0.140 0.000 1.046 95 N CA 1.044 54.018 53.050 -0.128 0.000 0.904 95 N CB -0.445 37.999 38.487 -0.072 0.000 0.964 95 N HN 0.581 nan 8.380 nan 0.000 0.444 96 D N 0.736 121.052 120.400 -0.141 0.000 2.091 96 D HA -0.049 4.553 4.640 -0.063 0.000 0.199 96 D C 1.946 178.040 176.300 -0.343 0.000 0.980 96 D CA 0.557 54.459 54.000 -0.164 0.000 0.831 96 D CB 0.054 40.816 40.800 -0.063 0.000 0.987 96 D HN -0.109 nan 8.370 nan 0.000 0.460 97 V N 0.804 120.380 119.914 -0.564 0.000 2.343 97 V HA -0.210 3.872 4.120 -0.063 0.000 0.247 97 V C 2.730 178.537 176.094 -0.479 0.000 1.051 97 V CA 1.197 63.041 62.300 -0.761 0.000 1.036 97 V CB -0.485 30.613 31.823 -1.208 0.000 0.654 97 V HN 0.275 nan 8.190 nan 0.000 0.451 98 L N -0.533 120.461 121.223 -0.382 0.000 2.093 98 L HA -0.136 4.166 4.340 -0.063 0.000 0.208 98 L C 2.670 179.428 176.870 -0.188 0.000 1.085 98 L CA 1.621 56.287 54.840 -0.290 0.000 0.755 98 L CB -0.498 41.346 42.059 -0.358 0.000 0.904 98 L HN 0.325 nan 8.230 nan 0.000 0.435 99 S N -0.291 115.315 115.700 -0.157 0.000 2.357 99 S HA -0.106 4.326 4.470 -0.063 0.000 0.221 99 S C 1.919 176.493 174.600 -0.044 0.000 1.031 99 S CA 0.705 58.852 58.200 -0.089 0.000 0.982 99 S CB -0.064 63.101 63.200 -0.057 0.000 0.853 99 S HN 0.137 nan 8.310 nan 0.000 0.458 100 L N 1.892 123.089 121.223 -0.044 0.000 2.013 100 L HA -0.097 4.205 4.340 -0.063 0.000 0.212 100 L C 2.250 179.127 176.870 0.013 0.000 1.073 100 L CA 1.638 56.512 54.840 0.055 0.000 0.753 100 L CB -1.150 40.837 42.059 -0.119 0.000 0.890 100 L HN 0.359 nan 8.230 nan 0.000 0.432 101 L N -1.423 119.729 121.223 -0.119 0.000 2.017 101 L HA -0.229 4.073 4.340 -0.063 0.000 0.208 101 L C 2.571 179.375 176.870 -0.111 0.000 1.073 101 L CA 1.162 55.916 54.840 -0.143 0.000 0.745 101 L CB -0.393 41.587 42.059 -0.132 0.000 0.894 101 L HN 0.219 nan 8.230 nan 0.000 0.432 102 E N 0.350 120.492 120.200 -0.096 0.000 2.047 102 E HA -0.179 4.133 4.350 -0.063 0.000 0.191 102 E C 2.148 178.664 176.600 -0.140 0.000 0.987 102 E CA 1.424 57.767 56.400 -0.094 0.000 0.799 102 E CB 0.062 29.715 29.700 -0.078 0.000 0.752 102 E HN 0.291 nan 8.360 nan 0.000 0.449 103 K N -1.194 119.091 120.400 -0.193 0.000 2.007 103 K HA -0.044 4.238 4.320 -0.063 0.000 0.206 103 K C 2.026 178.330 176.600 -0.493 0.000 1.047 103 K CA 1.420 57.456 56.287 -0.418 0.000 0.937 103 K CB -0.150 31.969 32.500 -0.635 0.000 0.718 103 K HN 0.120 nan 8.250 nan 0.000 0.438 104 F N 0.320 120.195 119.950 -0.126 0.000 2.399 104 F HA 0.126 4.615 4.527 -0.064 0.000 0.282 104 F C 2.064 177.743 175.800 -0.201 0.000 1.027 104 F CA 0.078 57.996 58.000 -0.136 0.000 1.333 104 F CB -0.330 38.595 39.000 -0.126 0.000 1.132 104 F HN -0.187 nan 8.300 nan 0.000 0.590 105 L N -0.001 121.147 121.223 -0.125 0.000 2.072 105 L HA -0.094 4.208 4.340 -0.063 0.000 0.205 105 L C 2.173 178.789 176.870 -0.424 0.000 1.079 105 L CA 1.229 55.747 54.840 -0.536 0.000 0.752 105 L CB -0.530 40.922 42.059 -1.011 0.000 0.906 105 L HN 0.149 nan 8.230 nan 0.000 0.436 106 I N -0.361 120.093 120.570 -0.193 0.000 2.286 106 I HA -0.122 4.010 4.170 -0.063 0.000 0.245 106 I C -0.307 175.807 176.117 -0.005 0.000 1.104 106 I CA 0.892 62.174 61.300 -0.029 0.000 1.397 106 I CB -1.395 36.600 38.000 -0.008 0.000 1.072 106 I HN 0.189 nan 8.210 nan 0.000 0.417 107 P HA -0.123 nan 4.420 nan 0.000 0.215 107 P C 0.929 178.230 177.300 0.001 0.000 1.157 107 P CA 1.554 64.638 63.100 -0.026 0.000 0.863 107 P CB -0.162 31.502 31.700 -0.059 0.000 0.787 108 N N -0.508 118.193 118.700 0.002 0.000 2.521 108 N HA 0.083 4.785 4.740 -0.063 0.000 0.188 108 N C 0.228 175.779 175.510 0.068 0.000 1.146 108 N CA -0.229 52.840 53.050 0.030 0.000 0.893 108 N CB -0.080 38.428 38.487 0.035 0.000 0.975 108 N HN 0.062 nan 8.380 nan 0.000 0.451 109 A N 1.430 124.311 122.820 0.102 0.000 2.496 109 A HA 0.070 4.352 4.320 -0.063 0.000 0.278 109 A C 1.219 178.867 177.584 0.106 0.000 1.137 109 A CA -0.092 52.053 52.037 0.179 0.000 0.805 109 A CB -0.044 19.125 19.000 0.280 0.000 1.077 109 A HN 0.300 nan 8.150 nan 0.000 0.513 110 S N 1.716 117.469 115.700 0.088 0.000 2.575 110 S HA 0.154 4.586 4.470 -0.063 0.000 0.215 110 S C 0.433 175.060 174.600 0.045 0.000 0.966 110 S CA 0.004 58.237 58.200 0.055 0.000 0.911 110 S CB -0.062 63.165 63.200 0.045 0.000 0.780 110 S HN 0.771 nan 8.310 nan 0.000 0.514 111 Q N -0.560 119.271 119.800 0.052 0.000 2.389 111 Q HA 0.704 5.006 4.340 -0.063 0.000 0.277 111 Q C 0.550 176.568 176.000 0.030 0.000 1.082 111 Q CA -0.424 55.399 55.803 0.034 0.000 0.810 111 Q CB 1.866 30.620 28.738 0.026 0.000 1.374 111 Q HN 0.135 nan 8.270 nan 0.000 0.422 112 A N 1.390 124.220 122.820 0.016 0.000 1.917 112 A HA -0.296 3.986 4.320 -0.063 0.000 0.219 112 A C 1.855 179.433 177.584 -0.010 0.000 1.182 112 A CA 2.328 54.367 52.037 0.002 0.000 0.633 112 A CB -0.432 18.561 19.000 -0.011 0.000 0.819 112 A HN 0.948 nan 8.150 nan 0.000 0.448 113 E N -0.196 119.998 120.200 -0.010 0.000 2.038 113 E HA -0.187 4.125 4.350 -0.063 0.000 0.195 113 E C 2.182 178.764 176.600 -0.031 0.000 1.000 113 E CA 1.598 57.987 56.400 -0.018 0.000 0.803 113 E CB -0.163 29.553 29.700 0.027 0.000 0.750 113 E HN 0.559 nan 8.360 nan 0.000 0.448 114 S N 0.346 116.019 115.700 -0.045 0.000 2.348 114 S HA -0.169 4.263 4.470 -0.063 0.000 0.221 114 S C 1.854 176.434 174.600 -0.034 0.000 1.033 114 S CA 1.449 59.572 58.200 -0.127 0.000 1.010 114 S CB -0.264 62.960 63.200 0.041 0.000 0.891 114 S HN 0.131 nan 8.310 nan 0.000 0.442 115 K N 1.288 121.737 120.400 0.083 0.000 2.044 115 K HA -0.049 4.233 4.320 -0.063 0.000 0.210 115 K C 1.847 178.499 176.600 0.086 0.000 1.049 115 K CA 1.238 57.601 56.287 0.125 0.000 0.927 115 K CB -0.800 31.746 32.500 0.077 0.000 0.713 115 K HN 0.168 nan 8.250 nan 0.000 0.443 116 V N 0.546 120.481 119.914 0.035 0.000 2.407 116 V HA -0.211 3.871 4.120 -0.063 0.000 0.248 116 V C 1.990 178.105 176.094 0.035 0.000 1.055 116 V CA 1.866 64.177 62.300 0.017 0.000 1.049 116 V CB -0.558 31.248 31.823 -0.029 0.000 0.662 116 V HN 0.289 nan 8.190 nan 0.000 0.455 117 F N -0.074 119.790 119.950 -0.143 0.000 2.113 117 F HA -0.160 4.329 4.527 -0.063 0.000 0.297 117 F C 2.262 177.995 175.800 -0.112 0.000 1.103 117 F CA 1.670 59.556 58.000 -0.189 0.000 1.248 117 F CB -0.295 38.478 39.000 -0.378 0.000 0.999 117 F HN 0.149 nan 8.300 nan 0.000 0.475 118 Y N 0.444 120.877 120.300 0.221 0.000 2.263 118 Y HA -0.103 4.409 4.550 -0.063 0.000 0.292 118 Y C 2.299 178.187 175.900 -0.021 0.000 1.130 118 Y CA 1.021 59.183 58.100 0.105 0.000 1.179 118 Y CB -1.073 37.468 38.460 0.136 0.000 0.998 118 Y HN 0.075 nan 8.280 nan 0.000 0.532 119 L N 0.004 121.299 121.223 0.120 0.000 2.093 119 L HA -0.195 4.107 4.340 -0.063 0.000 0.208 119 L C 2.524 179.340 176.870 -0.090 0.000 1.085 119 L CA 1.458 56.300 54.840 0.003 0.000 0.755 119 L CB -0.437 41.620 42.059 -0.003 0.000 0.904 119 L HN 0.132 nan 8.230 nan 0.000 0.435 120 K N 0.525 120.881 120.400 -0.074 0.000 2.097 120 K HA -0.199 4.083 4.320 -0.063 0.000 0.205 120 K C 2.162 178.683 176.600 -0.131 0.000 1.050 120 K CA 1.313 57.565 56.287 -0.059 0.000 0.938 120 K CB -0.022 32.461 32.500 -0.030 0.000 0.718 120 K HN 0.197 nan 8.250 nan 0.000 0.442 121 M N 0.785 120.297 119.600 -0.147 0.000 2.394 121 M HA -0.119 4.323 4.480 -0.063 0.000 0.264 121 M C 2.026 178.324 176.300 -0.002 0.000 1.073 121 M CA 1.260 56.530 55.300 -0.050 0.000 1.111 121 M CB 0.120 32.687 32.600 -0.054 0.000 1.401 121 M HN 0.061 nan 8.290 nan 0.000 0.448 122 K N -0.564 119.779 120.400 -0.093 0.000 2.076 122 K HA -0.033 4.249 4.320 -0.063 0.000 0.204 122 K C 1.557 178.076 176.600 -0.134 0.000 1.051 122 K CA 1.382 57.619 56.287 -0.082 0.000 0.949 122 K CB -0.164 32.309 32.500 -0.045 0.000 0.726 122 K HN 0.411 nan 8.250 nan 0.000 0.443 123 G N 0.248 108.777 108.800 -0.453 0.000 3.088 123 G HA2 -0.077 3.845 3.960 -0.063 0.000 0.212 123 G HA3 -0.077 3.845 3.960 -0.063 0.000 0.212 123 G C 0.642 175.027 174.900 -0.858 0.000 1.173 123 G CA -0.075 44.541 45.100 -0.805 0.000 0.779 123 G HN 0.236 nan 8.290 nan 0.000 0.540 124 D N 0.187 120.270 120.400 -0.528 0.000 2.149 124 D HA -0.030 4.572 4.640 -0.063 0.000 0.206 124 D C 1.486 177.157 176.300 -1.047 0.000 0.967 124 D CA 0.700 54.333 54.000 -0.612 0.000 0.848 124 D CB 0.031 40.587 40.800 -0.408 0.000 0.998 124 D HN 0.376 nan 8.370 nan 0.000 0.474 125 Y N -0.727 119.256 120.300 -0.528 0.000 2.519 125 Y HA -0.058 4.456 4.550 -0.061 0.000 0.287 125 Y C 1.685 177.393 175.900 -0.321 0.000 1.128 125 Y CA 0.437 58.330 58.100 -0.345 0.000 1.282 125 Y CB -0.077 38.255 38.460 -0.213 0.000 1.027 125 Y HN 0.037 nan 8.280 nan 0.000 0.551 126 Y N -0.664 119.530 120.300 -0.177 0.000 2.365 126 Y HA -0.044 4.468 4.550 -0.064 0.000 0.293 126 Y C 2.535 178.376 175.900 -0.099 0.000 1.119 126 Y CA 0.748 58.772 58.100 -0.127 0.000 1.203 126 Y CB -0.246 38.114 38.460 -0.166 0.000 1.026 126 Y HN -0.058 nan 8.280 nan 0.000 0.549 127 R N -0.748 119.734 120.500 -0.030 0.000 2.096 127 R HA -0.205 4.097 4.340 -0.063 0.000 0.235 127 R C 1.562 177.885 176.300 0.039 0.000 1.127 127 R CA 1.664 57.802 56.100 0.063 0.000 0.968 127 R CB -0.396 29.969 30.300 0.108 0.000 0.861 127 R HN 0.254 nan 8.270 nan 0.000 0.440 128 Y N 0.608 120.886 120.300 -0.037 0.000 2.242 128 Y HA -0.125 4.386 4.550 -0.065 0.000 0.291 128 Y C 2.059 177.885 175.900 -0.123 0.000 1.137 128 Y CA 0.654 58.683 58.100 -0.118 0.000 1.181 128 Y CB -0.524 37.821 38.460 -0.192 0.000 0.989 128 Y HN 0.057 nan 8.280 nan 0.000 0.527 129 L N -0.922 120.340 121.223 0.065 0.000 2.072 129 L HA -0.154 4.148 4.340 -0.063 0.000 0.205 129 L C 2.678 179.552 176.870 0.007 0.000 1.079 129 L CA 1.011 55.863 54.840 0.020 0.000 0.752 129 L CB -0.865 41.224 42.059 0.051 0.000 0.906 129 L HN 0.162 nan 8.230 nan 0.000 0.436 130 A N 0.143 122.995 122.820 0.053 0.000 1.917 130 A HA -0.268 4.014 4.320 -0.063 0.000 0.219 130 A C 2.091 179.655 177.584 -0.033 0.000 1.182 130 A CA 1.884 53.940 52.037 0.032 0.000 0.633 130 A CB -0.588 18.455 19.000 0.072 0.000 0.819 130 A HN 0.470 nan 8.150 nan 0.000 0.448 131 E N -1.131 119.033 120.200 -0.059 0.000 2.284 131 E HA -0.135 4.177 4.350 -0.063 0.000 0.200 131 E C 1.052 177.446 176.600 -0.342 0.000 1.008 131 E CA 1.304 57.606 56.400 -0.163 0.000 0.829 131 E CB -0.105 29.484 29.700 -0.185 0.000 0.744 131 E HN 0.407 nan 8.360 nan 0.000 0.491 132 V N -0.607 119.125 119.914 -0.303 0.000 3.432 132 V HA 0.246 4.328 4.120 -0.063 0.000 0.298 132 V C 0.290 176.333 176.094 -0.086 0.000 1.464 132 V CA 0.275 62.357 62.300 -0.363 0.000 1.046 132 V CB 0.773 32.274 31.823 -0.538 0.000 0.887 132 V HN 0.161 nan 8.190 nan 0.000 0.441 140 G N 1.476 110.275 108.800 -0.003 0.000 2.894 140 G HA2 -0.041 3.881 3.960 -0.063 0.000 0.203 140 G HA3 -0.041 3.881 3.960 -0.063 0.000 0.203 140 G C 1.042 175.932 174.900 -0.017 0.000 1.173 140 G CA 0.948 46.042 45.100 -0.010 0.000 0.854 140 G HN 0.500 nan 8.290 nan 0.000 0.510 141 I N -3.478 117.090 120.570 -0.003 0.000 3.883 141 I HA 0.234 4.366 4.170 -0.063 0.000 0.326 141 I C 1.873 177.978 176.117 -0.020 0.000 1.283 141 I CA -0.194 61.093 61.300 -0.021 0.000 1.161 141 I CB 0.328 38.373 38.000 0.075 0.000 1.012 141 I HN -0.114 nan 8.210 nan 0.000 0.421 142 V N 1.651 121.589 119.914 0.039 0.000 2.392 142 V HA -0.280 3.802 4.120 -0.063 0.000 0.249 142 V C 2.352 178.543 176.094 0.161 0.000 1.059 142 V CA 2.361 64.745 62.300 0.140 0.000 1.051 142 V CB -0.825 31.026 31.823 0.046 0.000 0.658 142 V HN 0.575 nan 8.190 nan 0.000 0.455 143 D N -0.871 119.540 120.400 0.018 0.000 2.178 143 D HA -0.175 4.427 4.640 -0.063 0.000 0.202 143 D C 2.229 178.438 176.300 -0.152 0.000 0.974 143 D CA 1.168 55.156 54.000 -0.021 0.000 0.841 143 D CB 0.159 40.933 40.800 -0.044 0.000 0.953 143 D HN 0.522 nan 8.370 nan 0.000 0.478 144 Q N -0.253 119.358 119.800 -0.314 0.000 2.269 144 Q HA -0.048 4.254 4.340 -0.063 0.000 0.201 144 Q C 2.049 177.670 176.000 -0.631 0.000 0.946 144 Q CA 0.450 55.909 55.803 -0.573 0.000 0.877 144 Q CB 0.135 28.290 28.738 -0.971 0.000 0.963 144 Q HN 0.016 nan 8.270 nan 0.000 0.472 145 S N -0.025 115.391 115.700 -0.472 0.000 2.382 145 S HA -0.217 4.215 4.470 -0.063 0.000 0.228 145 S C 1.810 175.966 174.600 -0.740 0.000 1.027 145 S CA 1.376 59.285 58.200 -0.486 0.000 0.991 145 S CB -0.030 63.093 63.200 -0.129 0.000 0.823 145 S HN 0.428 nan 8.310 nan 0.000 0.469 146 Q N -0.124 119.362 119.800 -0.523 0.000 2.083 146 Q HA -0.067 4.235 4.340 -0.063 0.000 0.198 146 Q C 2.400 178.254 176.000 -0.243 0.000 0.969 146 Q CA 1.267 56.842 55.803 -0.379 0.000 0.838 146 Q CB -0.093 28.631 28.738 -0.024 0.000 0.900 146 Q HN 0.660 nan 8.270 nan 0.000 0.436 147 Q N -0.414 119.255 119.800 -0.219 0.000 2.079 147 Q HA -0.126 4.176 4.340 -0.063 0.000 0.200 147 Q C 2.075 177.960 176.000 -0.192 0.000 0.974 147 Q CA 1.095 56.803 55.803 -0.159 0.000 0.840 147 Q CB -0.141 28.513 28.738 -0.141 0.000 0.898 147 Q HN 0.391 nan 8.270 nan 0.000 0.430 148 A N 0.606 123.264 122.820 -0.269 0.000 1.859 148 A HA -0.243 4.039 4.320 -0.063 0.000 0.217 148 A C 1.815 179.223 177.584 -0.294 0.000 1.198 148 A CA 1.693 53.569 52.037 -0.269 0.000 0.629 148 A CB -1.073 17.730 19.000 -0.328 0.000 0.830 148 A HN 0.380 nan 8.150 nan 0.000 0.446 149 Y N -0.551 119.442 120.300 -0.511 0.000 2.224 149 Y HA -0.183 4.331 4.550 -0.061 0.000 0.289 149 Y C 2.711 178.067 175.900 -0.906 0.000 1.146 149 Y CA 1.600 59.186 58.100 -0.857 0.000 1.182 149 Y CB -0.816 36.739 38.460 -1.507 0.000 0.983 149 Y HN 0.467 nan 8.280 nan 0.000 0.524 150 Q N 0.484 120.021 119.800 -0.439 0.000 2.050 150 Q HA -0.202 4.100 4.340 -0.063 0.000 0.202 150 Q C 2.242 178.260 176.000 0.029 0.000 0.980 150 Q CA 2.031 57.794 55.803 -0.067 0.000 0.840 150 Q CB -0.322 28.467 28.738 0.086 0.000 0.898 150 Q HN 0.549 nan 8.270 nan 0.000 0.424 151 E N -1.236 118.946 120.200 -0.029 0.000 2.204 151 E HA -0.171 4.141 4.350 -0.063 0.000 0.195 151 E C 1.552 178.155 176.600 0.004 0.000 0.990 151 E CA 0.843 57.241 56.400 -0.003 0.000 0.821 151 E CB -0.102 29.583 29.700 -0.024 0.000 0.750 151 E HN 0.447 nan 8.360 nan 0.000 0.477 152 A N 0.309 123.119 122.820 -0.017 0.000 1.929 152 A HA -0.107 4.175 4.320 -0.063 0.000 0.216 152 A C 1.865 179.484 177.584 0.058 0.000 1.176 152 A CA 0.760 52.801 52.037 0.006 0.000 0.628 152 A CB -0.617 18.377 19.000 -0.009 0.000 0.816 152 A HN 0.474 nan 8.150 nan 0.000 0.444 153 F N 0.719 120.621 119.950 -0.080 0.000 2.293 153 F HA -0.003 4.485 4.527 -0.065 0.000 0.297 153 F C 2.005 177.825 175.800 0.034 0.000 1.089 153 F CA 1.619 59.622 58.000 0.004 0.000 1.377 153 F CB -0.051 38.998 39.000 0.082 0.000 1.051 153 F HN 0.312 nan 8.300 nan 0.000 0.511 154 E N 0.824 121.099 120.200 0.126 0.000 2.007 154 E HA -0.222 4.090 4.350 -0.063 0.000 0.194 154 E C 2.190 178.760 176.600 -0.051 0.000 0.999 154 E CA 2.154 58.567 56.400 0.021 0.000 0.811 154 E CB -0.373 29.367 29.700 0.067 0.000 0.762 154 E HN 0.425 nan 8.360 nan 0.000 0.450 155 I N 1.083 121.639 120.570 -0.024 0.000 2.530 155 I HA -0.275 3.857 4.170 -0.063 0.000 0.257 155 I C 2.458 178.531 176.117 -0.073 0.000 1.179 155 I CA 1.110 62.388 61.300 -0.037 0.000 1.440 155 I CB -0.364 37.626 38.000 -0.017 0.000 1.087 155 I HN 0.159 nan 8.210 nan 0.000 0.440 156 S N 0.782 116.416 115.700 -0.109 0.000 2.404 156 S HA -0.043 4.389 4.470 -0.063 0.000 0.223 156 S C 1.938 176.429 174.600 -0.182 0.000 1.040 156 S CA 0.171 58.282 58.200 -0.149 0.000 0.957 156 S CB -0.112 63.006 63.200 -0.137 0.000 0.826 156 S HN 0.331 nan 8.310 nan 0.000 0.491 157 K N 1.307 121.551 120.400 -0.259 0.000 2.147 157 K HA -0.055 4.227 4.320 -0.063 0.000 0.205 157 K C 2.266 178.784 176.600 -0.137 0.000 1.049 157 K CA 1.293 57.431 56.287 -0.248 0.000 0.936 157 K CB -0.169 32.113 32.500 -0.364 0.000 0.722 157 K HN 0.486 nan 8.250 nan 0.000 0.446 158 K N 1.197 121.533 120.400 -0.106 0.000 2.044 158 K HA -0.101 4.181 4.320 -0.063 0.000 0.204 158 K C 1.667 178.236 176.600 -0.051 0.000 1.049 158 K CA 1.145 57.394 56.287 -0.063 0.000 0.945 158 K CB 0.321 32.794 32.500 -0.045 0.000 0.724 158 K HN -0.014 nan 8.250 nan 0.000 0.440 159 E N -0.186 119.978 120.200 -0.060 0.000 2.400 159 E HA 0.082 4.394 4.350 -0.063 0.000 0.195 159 E C 0.415 176.989 176.600 -0.042 0.000 1.012 159 E CA 0.454 56.827 56.400 -0.045 0.000 0.875 159 E CB 0.454 30.128 29.700 -0.043 0.000 0.859 159 E HN 0.361 nan 8.360 nan 0.000 0.498 160 M N 1.109 120.668 119.600 -0.067 0.000 2.528 160 M HA 0.236 4.678 4.480 -0.063 0.000 0.321 160 M C 0.071 176.368 176.300 -0.005 0.000 1.153 160 M CA -0.769 54.502 55.300 -0.048 0.000 0.951 160 M CB 2.117 34.608 32.600 -0.183 0.000 1.705 160 M HN -0.292 nan 8.290 nan 0.000 0.451 161 Q N 2.610 122.445 119.800 0.058 0.000 2.392 161 Q HA 0.119 4.421 4.340 -0.063 0.000 0.262 161 Q C -1.589 174.440 176.000 0.048 0.000 1.003 161 Q CA -1.079 54.752 55.803 0.047 0.000 0.888 161 Q CB 0.473 29.246 28.738 0.057 0.000 1.260 161 Q HN 0.376 nan 8.270 nan 0.000 0.435 162 P HA -0.122 nan 4.420 nan 0.000 0.223 162 P C 0.790 178.110 177.300 0.034 0.000 1.144 162 P CA 1.359 64.468 63.100 0.015 0.000 0.783 162 P CB 0.082 31.781 31.700 -0.003 0.000 0.771 163 T N -5.750 108.829 114.554 0.042 0.000 3.122 163 T HA 0.038 4.350 4.350 -0.063 0.000 0.250 163 T C 0.527 175.277 174.700 0.084 0.000 1.067 163 T CA -0.352 61.772 62.100 0.039 0.000 0.966 163 T CB -1.216 67.659 68.868 0.011 0.000 1.002 163 T HN 0.187 nan 8.240 nan 0.000 0.542 164 H N 2.358 121.435 119.070 0.011 0.000 2.848 164 H HA 0.193 4.710 4.556 -0.064 0.000 0.317 164 H C -1.717 173.631 175.328 0.034 0.000 1.046 164 H CA -1.819 54.241 56.048 0.021 0.000 1.470 164 H CB 1.214 30.985 29.762 0.016 0.000 1.483 164 H HN -0.067 nan 8.280 nan 0.000 0.548 165 P HA -0.179 nan 4.420 nan 0.000 0.218 165 P C 1.088 178.541 177.300 0.254 0.000 1.148 165 P CA 1.238 64.444 63.100 0.178 0.000 0.822 165 P CB 0.246 31.997 31.700 0.085 0.000 0.784 166 I N -1.111 119.726 120.570 0.445 0.000 2.353 166 I HA -0.167 3.965 4.170 -0.063 0.000 0.248 166 I C 2.660 178.844 176.117 0.112 0.000 1.119 166 I CA 1.118 62.571 61.300 0.255 0.000 1.417 166 I CB -0.368 37.765 38.000 0.222 0.000 1.078 166 I HN -0.086 nan 8.210 nan 0.000 0.421 167 R N 1.509 122.048 120.500 0.065 0.000 2.062 167 R HA -0.087 4.215 4.340 -0.063 0.000 0.226 167 R C 2.357 178.721 176.300 0.107 0.000 1.125 167 R CA 1.071 57.192 56.100 0.034 0.000 0.966 167 R CB -0.121 30.164 30.300 -0.025 0.000 0.861 167 R HN 0.248 nan 8.270 nan 0.000 0.433 168 L N -0.036 121.262 121.223 0.125 0.000 2.131 168 L HA -0.072 4.230 4.340 -0.063 0.000 0.210 168 L C 2.465 179.415 176.870 0.132 0.000 1.092 168 L CA 1.428 56.344 54.840 0.127 0.000 0.759 168 L CB -0.441 41.683 42.059 0.108 0.000 0.903 168 L HN 0.431 nan 8.230 nan 0.000 0.435 169 G N -0.265 108.611 108.800 0.127 0.000 2.396 169 G HA2 -0.197 3.725 3.960 -0.063 0.000 0.214 169 G HA3 -0.197 3.725 3.960 -0.063 0.000 0.214 169 G C 1.545 176.511 174.900 0.111 0.000 1.166 169 G CA 0.448 45.615 45.100 0.112 0.000 0.793 169 G HN 0.224 nan 8.290 nan 0.000 0.533 170 L N 1.523 122.818 121.223 0.120 0.000 2.046 170 L HA 0.192 4.494 4.340 -0.063 0.000 0.208 170 L C 2.989 179.973 176.870 0.190 0.000 1.077 170 L CA 2.150 57.067 54.840 0.130 0.000 0.747 170 L CB -0.696 41.446 42.059 0.139 0.000 0.896 170 L HN 0.210 nan 8.230 nan 0.000 0.432 171 A N -0.496 122.471 122.820 0.244 0.000 1.948 171 A HA -0.247 4.035 4.320 -0.063 0.000 0.220 171 A C 2.265 179.965 177.584 0.193 0.000 1.177 171 A CA 2.287 54.490 52.037 0.278 0.000 0.636 171 A CB -1.003 18.150 19.000 0.255 0.000 0.815 171 A HN 0.547 nan 8.150 nan 0.000 0.449 172 L N -0.328 120.984 121.223 0.149 0.000 2.068 172 L HA -0.022 4.280 4.340 -0.063 0.000 0.204 172 L C 1.879 178.822 176.870 0.122 0.000 1.076 172 L CA 2.148 57.062 54.840 0.122 0.000 0.753 172 L CB -0.619 41.496 42.059 0.092 0.000 0.910 172 L HN 0.292 nan 8.230 nan 0.000 0.439 173 N N -0.626 118.124 118.700 0.083 0.000 2.058 173 N HA -0.210 4.492 4.740 -0.063 0.000 0.191 173 N C 1.734 177.197 175.510 -0.078 0.000 1.037 173 N CA 1.504 54.577 53.050 0.039 0.000 0.848 173 N CB -0.723 37.796 38.487 0.054 0.000 1.021 173 N HN 0.288 nan 8.380 nan 0.000 0.422 174 F N 1.718 121.353 119.950 -0.524 0.000 2.115 174 F HA -0.205 4.284 4.527 -0.063 0.000 0.300 174 F C 2.657 178.442 175.800 -0.025 0.000 1.092 174 F CA 1.168 58.796 58.000 -0.620 0.000 1.245 174 F CB -1.056 37.656 39.000 -0.480 0.000 0.995 174 F HN 0.020 nan 8.300 nan 0.000 0.481 175 S N -0.522 115.261 115.700 0.139 0.000 2.359 175 S HA -0.145 4.287 4.470 -0.063 0.000 0.224 175 S C 2.268 177.038 174.600 0.283 0.000 1.035 175 S CA 1.558 59.868 58.200 0.183 0.000 1.018 175 S CB -0.695 62.652 63.200 0.245 0.000 0.876 175 S HN 0.157 nan 8.310 nan 0.000 0.448 176 V N 1.400 121.514 119.914 0.333 0.000 2.407 176 V HA -0.099 3.983 4.120 -0.063 0.000 0.248 176 V C 1.985 178.234 176.094 0.260 0.000 1.055 176 V CA 2.040 64.557 62.300 0.362 0.000 1.049 176 V CB -0.901 31.122 31.823 0.334 0.000 0.662 176 V HN 0.682 nan 8.190 nan 0.000 0.455 177 F N -0.046 119.954 119.950 0.084 0.000 2.126 177 F HA -0.242 4.246 4.527 -0.065 0.000 0.299 177 F C 2.200 177.963 175.800 -0.061 0.000 1.096 177 F CA 1.778 59.804 58.000 0.044 0.000 1.255 177 F CB -0.378 38.687 39.000 0.107 0.000 0.997 177 F HN 0.159 nan 8.300 nan 0.000 0.479 178 Y N -1.021 119.269 120.300 -0.018 0.000 2.114 178 Y HA -0.273 4.238 4.550 -0.065 0.000 0.284 178 Y C 2.442 178.170 175.900 -0.287 0.000 1.143 178 Y CA 2.391 60.361 58.100 -0.217 0.000 1.135 178 Y CB -1.300 37.021 38.460 -0.232 0.000 0.980 178 Y HN 0.227 nan 8.280 nan 0.000 0.499 179 Y N 0.297 120.462 120.300 -0.225 0.000 2.181 179 Y HA -0.245 4.275 4.550 -0.049 0.000 0.288 179 Y C 2.296 178.008 175.900 -0.314 0.000 1.146 179 Y CA 2.139 59.967 58.100 -0.453 0.000 1.164 179 Y CB -0.056 37.844 38.460 -0.933 0.000 0.982 179 Y HN 0.174 nan 8.280 nan 0.000 0.515 180 E N -1.301 118.839 120.200 -0.100 0.000 2.206 180 E HA -0.007 4.305 4.350 -0.063 0.000 0.195 180 E C 1.729 178.217 176.600 -0.188 0.000 0.935 180 E CA 0.439 56.793 56.400 -0.077 0.000 0.875 180 E CB 0.233 29.995 29.700 0.104 0.000 0.841 180 E HN 0.303 nan 8.360 nan 0.000 0.477 181 I N 0.490 120.861 120.570 -0.330 0.000 2.867 181 I HA -0.044 4.088 4.170 -0.063 0.000 0.265 181 I C 1.664 177.491 176.117 -0.483 0.000 1.162 181 I CA 0.663 61.709 61.300 -0.424 0.000 1.471 181 I CB -0.105 37.542 38.000 -0.588 0.000 1.123 181 I HN 0.137 nan 8.210 nan 0.000 0.440 182 L N 0.307 121.188 121.223 -0.570 0.000 2.640 182 L HA 0.274 4.576 4.340 -0.063 0.000 0.230 182 L C 0.445 177.146 176.870 -0.282 0.000 1.123 182 L CA 0.058 54.642 54.840 -0.427 0.000 0.900 182 L CB -0.680 41.098 42.059 -0.469 0.000 1.146 182 L HN 0.222 nan 8.230 nan 0.000 0.484 183 N N 0.991 119.502 118.700 -0.315 0.000 2.580 183 N HA -0.245 4.457 4.740 -0.063 0.000 0.301 183 N C -0.303 175.031 175.510 -0.293 0.000 1.276 183 N CA 1.008 53.857 53.050 -0.335 0.000 0.711 183 N CB -0.511 37.823 38.487 -0.256 0.000 0.978 183 N HN 0.199 nan 8.380 nan 0.000 0.538 184 S N 2.722 118.215 115.700 -0.346 0.000 2.828 184 S HA 0.292 4.724 4.470 -0.063 0.000 0.149 184 S C -2.091 172.350 174.600 -0.264 0.000 0.924 184 S CA -0.660 57.404 58.200 -0.226 0.000 1.044 184 S CB 0.775 63.926 63.200 -0.082 0.000 1.595 184 S HN 0.219 nan 8.310 nan 0.000 0.454 185 P HA -0.105 nan 4.420 nan 0.000 0.222 185 P C 1.404 178.638 177.300 -0.110 0.000 1.147 185 P CA 0.793 63.762 63.100 -0.218 0.000 0.790 185 P CB 0.123 31.727 31.700 -0.161 0.000 0.780 186 E N 1.027 121.155 120.200 -0.119 0.000 2.028 186 E HA -0.183 4.129 4.350 -0.063 0.000 0.191 186 E C 1.634 178.143 176.600 -0.152 0.000 0.988 186 E CA 1.131 57.472 56.400 -0.099 0.000 0.799 186 E CB -0.760 28.884 29.700 -0.093 0.000 0.755 186 E HN 0.097 nan 8.360 nan 0.000 0.447 187 K N 0.221 120.481 120.400 -0.233 0.000 2.439 187 K HA 0.043 4.325 4.320 -0.063 0.000 0.197 187 K C 1.905 178.201 176.600 -0.505 0.000 1.041 187 K CA 0.723 56.738 56.287 -0.453 0.000 0.970 187 K CB 0.104 32.222 32.500 -0.636 0.000 0.773 187 K HN 0.284 nan 8.250 nan 0.000 0.479 188 A N 0.291 122.964 122.820 -0.246 0.000 1.878 188 A HA -0.086 4.196 4.320 -0.063 0.000 0.213 188 A C 2.221 179.828 177.584 0.038 0.000 1.192 188 A CA 0.801 52.763 52.037 -0.124 0.000 0.619 188 A CB -0.636 18.228 19.000 -0.228 0.000 0.837 188 A HN 0.355 nan 8.150 nan 0.000 0.446 189 C N 0.252 119.591 119.300 0.066 0.000 2.446 189 C HA -0.055 4.367 4.460 -0.063 0.000 0.277 189 C C 3.416 178.454 174.990 0.080 0.000 1.275 189 C CA 1.294 60.420 59.018 0.180 0.000 1.727 189 C CB -1.106 26.732 27.740 0.163 0.000 2.010 189 C HN 0.771 nan 8.230 nan 0.000 0.486 190 S N 1.293 116.993 115.700 0.000 0.000 2.368 190 S HA -0.174 4.258 4.470 -0.063 0.000 0.225 190 S C 1.779 176.377 174.600 -0.004 0.000 1.030 190 S CA 1.475 59.666 58.200 -0.014 0.000 0.999 190 S CB -0.730 62.433 63.200 -0.061 0.000 0.844 190 S HN 0.413 nan 8.310 nan 0.000 0.459 191 L N 1.623 122.808 121.223 -0.062 0.000 2.127 191 L HA 0.171 4.473 4.340 -0.063 0.000 0.211 191 L C 2.494 179.412 176.870 0.080 0.000 1.089 191 L CA 1.663 56.475 54.840 -0.048 0.000 0.757 191 L CB -0.996 40.927 42.059 -0.227 0.000 0.899 191 L HN 0.487 nan 8.230 nan 0.000 0.434 192 A N -1.995 120.887 122.820 0.103 0.000 2.085 192 A HA 0.002 4.284 4.320 -0.063 0.000 0.208 192 A C 2.304 179.965 177.584 0.129 0.000 1.191 192 A CA 0.478 52.596 52.037 0.135 0.000 0.799 192 A CB -0.265 18.818 19.000 0.138 0.000 0.877 192 A HN 0.313 nan 8.150 nan 0.000 0.473 193 K N -0.157 120.301 120.400 0.097 0.000 2.057 193 K HA -0.113 4.169 4.320 -0.063 0.000 0.206 193 K C 1.853 178.549 176.600 0.159 0.000 1.050 193 K CA 1.850 58.196 56.287 0.098 0.000 0.935 193 K CB -0.159 32.376 32.500 0.058 0.000 0.715 193 K HN 0.446 nan 8.250 nan 0.000 0.439 194 T N 0.727 115.359 114.554 0.131 0.000 2.737 194 T HA -0.090 4.223 4.350 -0.063 0.000 0.265 194 T C 1.877 176.669 174.700 0.154 0.000 1.038 194 T CA 1.210 63.388 62.100 0.131 0.000 1.144 194 T CB -0.259 68.680 68.868 0.118 0.000 0.866 194 T HN 0.343 nan 8.240 nan 0.000 0.434 195 A N 1.114 124.043 122.820 0.183 0.000 1.883 195 A HA -0.086 4.196 4.320 -0.063 0.000 0.217 195 A C 2.041 179.725 177.584 0.167 0.000 1.186 195 A CA 1.585 53.730 52.037 0.179 0.000 0.624 195 A CB -1.014 18.111 19.000 0.208 0.000 0.822 195 A HN 0.489 nan 8.150 nan 0.000 0.444 196 F N 0.890 120.871 119.950 0.052 0.000 2.084 196 F HA -0.140 4.361 4.527 -0.044 0.000 0.296 196 F C 1.859 177.677 175.800 0.031 0.000 1.111 196 F CA 2.081 60.102 58.000 0.035 0.000 1.224 196 F CB -0.187 38.825 39.000 0.020 0.000 0.991 196 F HN 0.212 nan 8.300 nan 0.000 0.471 197 D N 0.365 120.923 120.400 0.264 0.000 2.144 197 D HA -0.170 4.432 4.640 -0.063 0.000 0.199 197 D C 2.136 178.442 176.300 0.010 0.000 0.984 197 D CA 1.475 55.560 54.000 0.142 0.000 0.834 197 D CB -0.345 40.556 40.800 0.167 0.000 0.955 197 D HN 0.502 nan 8.370 nan 0.000 0.465 198 E N 0.109 120.321 120.200 0.021 0.000 2.150 198 E HA -0.054 4.258 4.350 -0.063 0.000 0.193 198 E C 1.976 178.549 176.600 -0.045 0.000 0.985 198 E CA 0.745 57.143 56.400 -0.003 0.000 0.814 198 E CB 0.056 29.769 29.700 0.021 0.000 0.752 198 E HN 0.185 nan 8.360 nan 0.000 0.466 199 A N 0.966 123.733 122.820 -0.089 0.000 1.970 199 A HA -0.068 4.214 4.320 -0.063 0.000 0.216 199 A C 2.071 179.545 177.584 -0.184 0.000 1.170 199 A CA 0.537 52.500 52.037 -0.124 0.000 0.645 199 A CB -0.238 18.679 19.000 -0.139 0.000 0.816 199 A HN 0.213 nan 8.150 nan 0.000 0.447 200 I N -0.843 119.559 120.570 -0.280 0.000 2.761 200 I HA -0.030 4.102 4.170 -0.063 0.000 0.261 200 I C 2.250 178.295 176.117 -0.121 0.000 1.198 200 I CA 0.901 62.041 61.300 -0.267 0.000 1.482 200 I CB 0.123 37.881 38.000 -0.402 0.000 1.100 200 I HN 0.276 nan 8.210 nan 0.000 0.445 201 A N -0.507 122.264 122.820 -0.081 0.000 2.208 201 A HA 0.057 4.339 4.320 -0.063 0.000 0.209 201 A C 1.329 178.891 177.584 -0.036 0.000 1.161 201 A CA 0.632 52.645 52.037 -0.041 0.000 0.782 201 A CB -0.231 18.756 19.000 -0.021 0.000 0.816 201 A HN 0.507 nan 8.150 nan 0.000 0.477 202 E N -0.496 119.676 120.200 -0.047 0.000 3.729 202 E HA 0.260 4.572 4.350 -0.063 0.000 0.195 202 E C 0.205 176.785 176.600 -0.034 0.000 1.005 202 E CA -0.144 56.237 56.400 -0.033 0.000 1.356 202 E CB 0.381 30.067 29.700 -0.024 0.000 1.138 202 E HN 0.452 nan 8.360 nan 0.000 0.450 203 L N 1.251 122.449 121.223 -0.041 0.000 2.456 203 L HA -0.135 4.167 4.340 -0.063 0.000 0.224 203 L C 1.837 178.691 176.870 -0.026 0.000 1.148 203 L CA 0.912 55.731 54.840 -0.035 0.000 0.825 203 L CB -0.233 41.803 42.059 -0.038 0.000 0.937 203 L HN 0.297 nan 8.230 nan 0.000 0.450 204 D N -1.329 119.056 120.400 -0.026 0.000 2.347 204 D HA -0.138 4.464 4.640 -0.063 0.000 0.215 204 D C 1.616 177.902 176.300 -0.022 0.000 0.976 204 D CA 1.343 55.327 54.000 -0.026 0.000 0.884 204 D CB -0.247 40.538 40.800 -0.024 0.000 0.915 204 D HN 0.332 nan 8.370 nan 0.000 0.526 205 T N -1.336 113.208 114.554 -0.016 0.000 3.169 205 T HA 0.200 4.512 4.350 -0.063 0.000 0.250 205 T C 1.049 175.746 174.700 -0.006 0.000 1.111 205 T CA -0.417 61.677 62.100 -0.009 0.000 1.010 205 T CB -0.315 68.552 68.868 -0.003 0.000 0.984 205 T HN 0.026 nan 8.240 nan 0.000 0.537 206 L N 2.976 124.196 121.223 -0.005 0.000 2.397 206 L HA 0.425 4.727 4.340 -0.063 0.000 0.271 206 L C 0.567 177.438 176.870 0.002 0.000 1.148 206 L CA -0.581 54.268 54.840 0.015 0.000 0.825 206 L CB 0.911 42.996 42.059 0.044 0.000 1.117 206 L HN 0.351 nan 8.230 nan 0.000 0.456 207 S N 0.028 115.741 115.700 0.021 0.000 2.532 207 S HA 0.226 4.658 4.470 -0.063 0.000 0.301 207 S C 0.552 175.192 174.600 0.066 0.000 1.083 207 S CA -0.818 57.387 58.200 0.008 0.000 1.025 207 S CB 1.833 65.029 63.200 -0.007 0.000 1.056 207 S HN 0.729 nan 8.310 nan 0.000 0.494 208 E N 1.331 121.547 120.200 0.026 0.000 2.219 208 E HA -0.286 4.026 4.350 -0.063 0.000 0.198 208 E C 1.651 178.368 176.600 0.195 0.000 0.998 208 E CA 1.899 58.363 56.400 0.108 0.000 0.818 208 E CB -0.216 29.491 29.700 0.013 0.000 0.741 208 E HN 0.890 nan 8.360 nan 0.000 0.477 209 E N -0.096 120.158 120.200 0.089 0.000 2.274 209 E HA -0.132 4.180 4.350 -0.063 0.000 0.194 209 E C 1.634 178.256 176.600 0.037 0.000 0.996 209 E CA 1.390 57.821 56.400 0.052 0.000 0.840 209 E CB 0.034 29.739 29.700 0.008 0.000 0.772 209 E HN 0.284 nan 8.360 nan 0.000 0.491 210 S N -0.684 115.048 115.700 0.053 0.000 2.733 210 S HA 0.006 4.438 4.470 -0.063 0.000 0.247 210 S C 1.593 176.209 174.600 0.027 0.000 1.043 210 S CA -0.248 57.953 58.200 0.002 0.000 1.066 210 S CB -0.747 62.413 63.200 -0.067 0.000 1.045 210 S HN 0.524 nan 8.310 nan 0.000 0.586 211 Y N 2.354 122.635 120.300 -0.032 0.000 2.333 211 Y HA 0.189 4.702 4.550 -0.063 0.000 0.290 211 Y C 1.811 177.704 175.900 -0.013 0.000 1.144 211 Y CA 1.243 59.328 58.100 -0.024 0.000 1.228 211 Y CB -0.338 38.108 38.460 -0.023 0.000 0.985 211 Y HN 0.124 nan 8.280 nan 0.000 0.542 212 K N 0.226 120.205 120.400 -0.702 0.000 2.044 212 K HA -0.140 4.142 4.320 -0.063 0.000 0.204 212 K C 1.834 178.301 176.600 -0.223 0.000 1.049 212 K CA 1.161 57.116 56.287 -0.554 0.000 0.945 212 K CB -0.283 31.902 32.500 -0.524 0.000 0.724 212 K HN 0.263 nan 8.250 nan 0.000 0.440 213 D N 0.735 121.051 120.400 -0.140 0.000 2.103 213 D HA -0.142 4.460 4.640 -0.063 0.000 0.190 213 D C 1.834 178.119 176.300 -0.024 0.000 0.997 213 D CA 1.525 55.492 54.000 -0.054 0.000 0.833 213 D CB -0.021 40.763 40.800 -0.026 0.000 0.961 213 D HN -0.029 nan 8.370 nan 0.000 0.447 214 S N -0.817 114.872 115.700 -0.018 0.000 2.356 214 S HA -0.136 4.296 4.470 -0.063 0.000 0.223 214 S C 2.134 176.739 174.600 0.007 0.000 1.032 214 S CA 1.547 59.754 58.200 0.011 0.000 1.005 214 S CB -0.648 62.563 63.200 0.018 0.000 0.867 214 S HN 0.305 nan 8.310 nan 0.000 0.449 215 T N 2.424 116.972 114.554 -0.011 0.000 2.788 215 T HA -0.028 4.284 4.350 -0.063 0.000 0.268 215 T C 1.734 176.439 174.700 0.009 0.000 1.044 215 T CA 0.979 63.078 62.100 -0.001 0.000 1.139 215 T CB -0.415 68.452 68.868 -0.002 0.000 0.867 215 T HN 0.188 nan 8.240 nan 0.000 0.454 216 L N 1.187 122.400 121.223 -0.016 0.000 1.976 216 L HA 0.031 4.333 4.340 -0.063 0.000 0.209 216 L C 2.114 179.001 176.870 0.028 0.000 1.071 216 L CA 1.751 56.590 54.840 -0.002 0.000 0.746 216 L CB -0.689 41.358 42.059 -0.020 0.000 0.890 216 L HN 0.271 nan 8.230 nan 0.000 0.432 217 I N -1.035 119.557 120.570 0.037 0.000 2.423 217 I HA -0.328 3.805 4.170 -0.063 0.000 0.254 217 I C 2.384 178.559 176.117 0.097 0.000 1.151 217 I CA 1.394 62.729 61.300 0.059 0.000 1.421 217 I CB -0.267 37.774 38.000 0.068 0.000 1.079 217 I HN 0.381 nan 8.210 nan 0.000 0.431 218 M N -0.470 119.200 119.600 0.117 0.000 2.200 218 M HA -0.190 4.252 4.480 -0.063 0.000 0.265 218 M C 2.303 178.808 176.300 0.342 0.000 1.066 218 M CA 1.631 57.077 55.300 0.243 0.000 1.127 218 M CB -0.232 32.418 32.600 0.084 0.000 1.379 218 M HN 0.180 nan 8.290 nan 0.000 0.420 219 Q N 0.281 120.194 119.800 0.187 0.000 2.135 219 Q HA -0.134 4.168 4.340 -0.063 0.000 0.204 219 Q C 1.908 177.915 176.000 0.011 0.000 0.981 219 Q CA 1.174 57.040 55.803 0.105 0.000 0.856 219 Q CB -0.171 28.600 28.738 0.055 0.000 0.902 219 Q HN 0.535 nan 8.270 nan 0.000 0.425 220 L N -0.090 121.139 121.223 0.011 0.000 2.313 220 L HA -0.099 4.204 4.340 -0.063 0.000 0.214 220 L C 2.029 178.843 176.870 -0.094 0.000 1.119 220 L CA 0.412 55.224 54.840 -0.047 0.000 0.809 220 L CB -0.155 41.894 42.059 -0.017 0.000 0.933 220 L HN 0.264 nan 8.230 nan 0.000 0.449 221 L N -0.620 120.587 121.223 -0.027 0.000 2.068 221 L HA -0.132 4.170 4.340 -0.063 0.000 0.204 221 L C 2.813 179.551 176.870 -0.221 0.000 1.076 221 L CA 1.051 55.860 54.840 -0.052 0.000 0.753 221 L CB -0.301 41.844 42.059 0.143 0.000 0.910 221 L HN 0.151 nan 8.230 nan 0.000 0.439 222 R N 0.045 120.361 120.500 -0.307 0.000 2.073 222 R HA -0.186 4.117 4.340 -0.063 0.000 0.234 222 R C 1.955 178.048 176.300 -0.344 0.000 1.134 222 R CA 1.796 57.611 56.100 -0.475 0.000 0.952 222 R CB -0.166 29.769 30.300 -0.609 0.000 0.850 222 R HN 0.301 nan 8.270 nan 0.000 0.433 223 D N 0.267 120.504 120.400 -0.270 0.000 2.127 223 D HA -0.210 4.393 4.640 -0.063 0.000 0.190 223 D C 1.576 177.626 176.300 -0.417 0.000 1.000 223 D CA 1.389 55.227 54.000 -0.271 0.000 0.839 223 D CB -0.550 40.126 40.800 -0.206 0.000 0.955 223 D HN 0.206 nan 8.370 nan 0.000 0.446 224 N N 0.108 118.464 118.700 -0.573 0.000 2.036 224 N HA -0.141 4.561 4.740 -0.063 0.000 0.195 224 N C 1.813 176.651 175.510 -1.121 0.000 1.037 224 N CA 0.469 52.849 53.050 -1.116 0.000 0.855 224 N CB -0.617 37.062 38.487 -1.346 0.000 1.033 224 N HN 0.106 nan 8.380 nan 0.000 0.423 225 L N 1.037 121.896 121.223 -0.607 0.000 2.079 225 L HA -0.138 4.164 4.340 -0.063 0.000 0.210 225 L C 2.144 178.900 176.870 -0.190 0.000 1.081 225 L CA 1.595 56.279 54.840 -0.260 0.000 0.752 225 L CB -1.254 40.680 42.059 -0.207 0.000 0.896 225 L HN 0.221 nan 8.230 nan 0.000 0.433 226 T N -0.947 113.457 114.554 -0.248 0.000 2.770 226 T HA -0.173 4.139 4.350 -0.063 0.000 0.263 226 T C 1.894 176.514 174.700 -0.133 0.000 1.039 226 T CA 1.293 63.294 62.100 -0.165 0.000 1.142 226 T CB -0.376 68.390 68.868 -0.170 0.000 0.868 226 T HN 0.210 nan 8.240 nan 0.000 0.435 227 L N 0.099 121.188 121.223 -0.223 0.000 2.012 227 L HA -0.053 4.249 4.340 -0.063 0.000 0.210 227 L C 1.419 178.291 176.870 0.003 0.000 1.073 227 L CA 1.502 56.242 54.840 -0.167 0.000 0.748 227 L CB -0.485 41.381 42.059 -0.321 0.000 0.891 227 L HN 0.355 nan 8.230 nan 0.000 0.431 228 W N 0.032 121.248 121.300 -0.140 0.000 3.392 228 W HA 0.162 4.805 4.660 -0.028 0.000 0.277 228 W C 0.837 177.342 176.519 -0.024 0.000 1.323 228 W CA 0.541 57.823 57.345 -0.105 0.000 1.616 228 W CB -1.400 27.936 29.460 -0.207 0.000 1.056 228 W HN 0.230 nan 8.180 nan 0.000 0.745 229 T N -2.446 112.195 114.554 0.144 0.000 3.328 229 T HA 0.200 4.512 4.350 -0.063 0.000 0.305 229 T C 1.133 175.866 174.700 0.055 0.000 0.939 229 T CA 0.170 62.322 62.100 0.087 0.000 0.950 229 T CB -0.014 68.881 68.868 0.045 0.000 1.182 229 T HN -0.008 nan 8.240 nan 0.000 0.545 230 S N 0.000 115.736 115.700 0.059 0.000 2.498 230 S HA 0.000 4.432 4.470 -0.063 0.000 0.327 230 S CA 0.000 58.222 58.200 0.036 0.000 1.107 230 S CB 0.000 63.221 63.200 0.035 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517