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 1fiq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TADELVFFVN GKKVVEKNAD PETTLLAYLR RKLGLRGTKL GCGEGGCGAC DATA SEQUENCE TVMLSKYDRL QDKIIHFSAN ACLAPICTLH HVAVTTVEGI GSTKTRLHPV DATA SEQUENCE QERIAKSHGS QCGFCTPGIV MSMYTLLRNQ PEPTVEEIED AFQGNLCRCT DATA SEQUENCE GYRPILQGFR TFAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.696 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 3 A N 2.298 125.114 122.820 -0.007 0.000 2.365 3 A HA 0.777 5.097 4.320 0.000 0.000 0.318 3 A C -0.322 177.251 177.584 -0.017 0.000 1.091 3 A CA -0.714 51.315 52.037 -0.012 0.000 0.763 3 A CB 1.060 20.055 19.000 -0.008 0.000 1.248 3 A HN 0.605 nan 8.150 nan 0.000 0.442 4 D N 1.709 122.090 120.400 -0.031 0.000 2.382 4 D HA 0.170 4.810 4.640 0.000 0.000 0.245 4 D C -0.055 176.218 176.300 -0.044 0.000 1.120 4 D CA 0.430 54.403 54.000 -0.046 0.000 0.890 4 D CB 1.018 41.768 40.800 -0.083 0.000 1.201 4 D HN 0.563 nan 8.370 nan 0.000 0.433 5 E N 0.587 120.768 120.200 -0.031 0.000 2.373 5 E HA 0.232 4.582 4.350 0.000 0.000 0.263 5 E C -0.383 176.215 176.600 -0.004 0.000 1.073 5 E CA -0.670 55.724 56.400 -0.009 0.000 0.894 5 E CB 1.199 30.903 29.700 0.007 0.000 1.008 5 E HN 0.134 nan 8.360 nan 0.000 0.420 6 L N 3.061 124.310 121.223 0.043 0.000 2.272 6 L HA 0.311 4.652 4.340 0.000 0.000 0.289 6 L C -1.272 175.706 176.870 0.180 0.000 1.032 6 L CA -0.527 54.405 54.840 0.153 0.000 0.810 6 L CB 1.370 43.505 42.059 0.127 0.000 1.205 6 L HN 0.235 nan 8.230 nan 0.000 0.422 7 V N 6.896 126.974 119.914 0.274 0.000 2.531 7 V HA 0.663 4.783 4.120 0.000 0.000 0.301 7 V C -0.400 175.626 176.094 -0.113 0.000 1.034 7 V CA -0.421 61.823 62.300 -0.094 0.000 0.865 7 V CB 1.147 32.855 31.823 -0.192 0.000 0.995 7 V HN 0.761 nan 8.190 nan 0.000 0.424 8 F N 2.655 122.448 119.950 -0.262 0.000 2.985 8 F HA 0.889 5.416 4.527 0.000 0.000 0.322 8 F C -1.947 173.728 175.800 -0.208 0.000 1.187 8 F CA -1.449 56.493 58.000 -0.097 0.000 0.910 8 F CB 1.315 40.293 39.000 -0.036 0.000 1.411 8 F HN 0.246 nan 8.300 nan 0.000 0.492 9 F N 0.598 120.681 119.950 0.222 0.000 2.561 9 F HA 0.798 5.325 4.527 0.000 0.000 0.321 9 F C -0.681 175.235 175.800 0.194 0.000 1.065 9 F CA -1.369 56.684 58.000 0.089 0.000 0.934 9 F CB 2.295 41.338 39.000 0.073 0.000 1.215 9 F HN 0.388 nan 8.300 nan 0.000 0.471 10 V N 2.353 122.421 119.914 0.257 0.000 2.567 10 V HA 0.288 4.408 4.120 0.000 0.000 0.298 10 V C -0.630 175.546 176.094 0.136 0.000 1.047 10 V CA -1.355 61.067 62.300 0.203 0.000 0.880 10 V CB 1.498 33.431 31.823 0.184 0.000 1.009 10 V HN 0.818 nan 8.190 nan 0.000 0.429 11 N N 3.719 122.484 118.700 0.109 0.000 2.721 11 N HA -0.212 4.528 4.740 0.000 0.000 0.249 11 N C 1.173 176.734 175.510 0.085 0.000 1.072 11 N CA 1.723 54.811 53.050 0.064 0.000 0.710 11 N CB -1.009 37.496 38.487 0.030 0.000 0.993 11 N HN 1.669 nan 8.380 nan 0.000 0.547 12 G N -1.126 107.756 108.800 0.137 0.000 2.162 12 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 12 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 12 G C -0.017 175.014 174.900 0.219 0.000 0.976 12 G CA 0.839 46.029 45.100 0.151 0.000 0.655 12 G HN 0.612 nan 8.290 nan 0.000 0.533 13 K N 0.369 120.892 120.400 0.207 0.000 2.292 13 K HA 0.488 4.808 4.320 0.000 0.000 0.257 13 K C 0.260 176.850 176.600 -0.016 0.000 0.940 13 K CA -0.866 55.490 56.287 0.114 0.000 0.811 13 K CB 0.961 33.477 32.500 0.027 0.000 1.120 13 K HN 0.125 nan 8.250 nan 0.000 0.428 14 K N 2.767 123.045 120.400 -0.204 0.000 2.368 14 K HA 0.146 4.466 4.320 0.000 0.000 0.282 14 K C -1.107 175.149 176.600 -0.574 0.000 1.035 14 K CA -0.281 55.511 56.287 -0.825 0.000 0.973 14 K CB 0.782 32.892 32.500 -0.650 0.000 0.957 14 K HN 0.245 nan 8.250 nan 0.000 0.474 15 V N 5.478 124.943 119.914 -0.749 0.000 2.407 15 V HA 0.214 4.334 4.120 0.000 0.000 0.291 15 V C -0.776 174.971 176.094 -0.579 0.000 1.018 15 V CA -0.904 61.029 62.300 -0.611 0.000 0.842 15 V CB 1.739 33.085 31.823 -0.794 0.000 0.996 15 V HN 0.520 nan 8.190 nan 0.000 0.426 16 V N 4.231 123.950 119.914 -0.325 0.000 2.328 16 V HA 0.431 4.551 4.120 0.000 0.000 0.278 16 V C -0.071 175.959 176.094 -0.106 0.000 1.021 16 V CA -0.602 61.574 62.300 -0.207 0.000 0.838 16 V CB 1.562 33.303 31.823 -0.137 0.000 0.999 16 V HN 0.907 nan 8.190 nan 0.000 0.447 17 E N 4.171 124.331 120.200 -0.066 0.000 2.055 17 E HA 0.331 4.681 4.350 0.000 0.000 0.274 17 E C 0.642 177.256 176.600 0.022 0.000 0.949 17 E CA -0.213 56.202 56.400 0.025 0.000 0.775 17 E CB 1.149 30.882 29.700 0.055 0.000 1.097 17 E HN 0.531 nan 8.360 nan 0.000 0.404 18 K N 2.948 123.360 120.400 0.020 0.000 2.366 18 K HA 0.122 4.442 4.320 0.000 0.000 0.198 18 K C 0.141 176.752 176.600 0.018 0.000 1.044 18 K CA 0.436 56.731 56.287 0.013 0.000 0.973 18 K CB 0.328 32.831 32.500 0.006 0.000 0.767 18 K HN 0.358 nan 8.250 nan 0.000 0.475 19 N N 0.715 119.436 118.700 0.034 0.000 2.517 19 N HA 0.129 4.869 4.740 0.000 0.000 0.285 19 N C -0.979 174.557 175.510 0.043 0.000 1.528 19 N CA -0.081 52.989 53.050 0.033 0.000 0.892 19 N CB 1.268 39.775 38.487 0.034 0.000 1.356 19 N HN 0.030 nan 8.380 nan 0.000 0.495 20 A N 0.988 123.832 122.820 0.040 0.000 2.598 20 A HA -0.088 4.232 4.320 0.000 0.000 0.239 20 A C 0.300 177.900 177.584 0.027 0.000 1.032 20 A CA 0.688 52.746 52.037 0.034 0.000 0.760 20 A CB 0.176 19.181 19.000 0.008 0.000 0.946 20 A HN 0.226 nan 8.150 nan 0.000 0.512 21 D N 3.330 123.752 120.400 0.037 0.000 2.349 21 D HA 0.373 5.013 4.640 0.000 0.000 0.232 21 D C -1.764 174.546 176.300 0.016 0.000 1.071 21 D CA -1.902 52.116 54.000 0.030 0.000 0.832 21 D CB 1.507 42.335 40.800 0.045 0.000 1.086 21 D HN 0.133 nan 8.370 nan 0.000 0.504 22 P HA -0.169 nan 4.420 nan 0.000 0.218 22 P C 0.533 177.834 177.300 0.002 0.000 1.152 22 P CA 1.266 64.364 63.100 -0.003 0.000 0.857 22 P CB 0.313 32.011 31.700 -0.002 0.000 0.787 23 E N -1.749 118.459 120.200 0.012 0.000 2.482 23 E HA -0.006 4.344 4.350 0.000 0.000 0.196 23 E C 0.077 176.692 176.600 0.025 0.000 1.047 23 E CA 0.355 56.765 56.400 0.017 0.000 0.869 23 E CB -0.425 29.287 29.700 0.020 0.000 0.836 23 E HN 0.243 nan 8.360 nan 0.000 0.520 24 T N 2.427 117.000 114.554 0.031 0.000 2.752 24 T HA 0.069 4.419 4.350 0.000 0.000 0.295 24 T C 0.363 175.083 174.700 0.033 0.000 0.923 24 T CA -0.149 61.983 62.100 0.053 0.000 1.112 24 T CB 0.771 69.693 68.868 0.091 0.000 0.884 24 T HN 0.155 nan 8.240 nan 0.000 0.525 25 T N 1.795 116.378 114.554 0.048 0.000 2.904 25 T HA 0.264 4.614 4.350 0.000 0.000 0.290 25 T C 1.386 176.118 174.700 0.054 0.000 1.018 25 T CA -1.009 61.111 62.100 0.033 0.000 1.075 25 T CB 0.741 69.632 68.868 0.038 0.000 0.986 25 T HN 0.259 nan 8.240 nan 0.000 0.523 26 L N 2.026 123.257 121.223 0.014 0.000 2.079 26 L HA 0.042 4.382 4.340 0.000 0.000 0.210 26 L C 2.100 179.030 176.870 0.101 0.000 1.081 26 L CA 1.543 56.401 54.840 0.030 0.000 0.752 26 L CB -1.419 40.616 42.059 -0.039 0.000 0.896 26 L HN 0.802 nan 8.230 nan 0.000 0.433 27 L N 0.031 121.294 121.223 0.067 0.000 1.989 27 L HA -0.138 4.202 4.340 0.000 0.000 0.211 27 L C 2.534 179.451 176.870 0.078 0.000 1.071 27 L CA 2.284 57.161 54.840 0.062 0.000 0.749 27 L CB -1.232 40.854 42.059 0.044 0.000 0.890 27 L HN 0.286 nan 8.230 nan 0.000 0.431 28 A N -1.701 121.172 122.820 0.088 0.000 1.902 28 A HA -0.289 4.031 4.320 0.000 0.000 0.217 28 A C 2.316 179.962 177.584 0.102 0.000 1.181 28 A CA 1.864 53.950 52.037 0.083 0.000 0.623 28 A CB -1.242 17.808 19.000 0.083 0.000 0.818 28 A HN 0.626 nan 8.150 nan 0.000 0.443 29 Y N 0.396 120.720 120.300 0.040 0.000 2.145 29 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 29 Y C 2.080 178.018 175.900 0.063 0.000 1.145 29 Y CA 1.837 59.975 58.100 0.064 0.000 1.148 29 Y CB -0.229 38.293 38.460 0.103 0.000 0.981 29 Y HN 0.228 nan 8.280 nan 0.000 0.507 30 L N -0.509 120.824 121.223 0.183 0.000 1.994 30 L HA -0.265 4.075 4.340 0.000 0.000 0.208 30 L C 2.592 179.463 176.870 0.001 0.000 1.071 30 L CA 1.777 56.675 54.840 0.097 0.000 0.745 30 L CB -0.525 41.593 42.059 0.098 0.000 0.892 30 L HN 0.164 nan 8.230 nan 0.000 0.431 31 R N -0.408 120.095 120.500 0.005 0.000 2.062 31 R HA -0.101 4.239 4.340 0.000 0.000 0.231 31 R C 2.448 178.723 176.300 -0.041 0.000 1.136 31 R CA 1.281 57.373 56.100 -0.013 0.000 0.948 31 R CB -0.214 30.089 30.300 0.005 0.000 0.845 31 R HN 0.356 nan 8.270 nan 0.000 0.430 32 R N 0.283 120.749 120.500 -0.056 0.000 2.057 32 R HA 0.025 4.366 4.340 0.000 0.000 0.224 32 R C 2.366 178.579 176.300 -0.145 0.000 1.136 32 R CA 0.613 56.666 56.100 -0.078 0.000 0.968 32 R CB -0.152 30.118 30.300 -0.050 0.000 0.863 32 R HN -0.025 nan 8.270 nan 0.000 0.433 33 K N 1.235 121.469 120.400 -0.278 0.000 2.076 33 K HA -0.009 4.311 4.320 0.000 0.000 0.204 33 K C 1.837 178.247 176.600 -0.318 0.000 1.051 33 K CA 1.191 57.243 56.287 -0.391 0.000 0.949 33 K CB 0.133 32.128 32.500 -0.842 0.000 0.726 33 K HN 0.155 nan 8.250 nan 0.000 0.443 34 L N -0.254 120.788 121.223 -0.300 0.000 2.567 34 L HA 0.149 4.489 4.340 0.000 0.000 0.225 34 L C 1.005 177.822 176.870 -0.088 0.000 1.119 34 L CA 0.435 55.182 54.840 -0.156 0.000 0.871 34 L CB -0.040 41.972 42.059 -0.078 0.000 1.036 34 L HN 0.373 nan 8.230 nan 0.000 0.459 35 G N 1.484 110.233 108.800 -0.086 0.000 2.273 35 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 35 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 35 G C 0.063 174.942 174.900 -0.034 0.000 1.047 35 G CA 0.032 45.101 45.100 -0.052 0.000 0.869 35 G HN 0.293 nan 8.290 nan 0.000 0.502 36 L N -0.399 120.807 121.223 -0.027 0.000 2.360 36 L HA 0.444 4.784 4.340 0.000 0.000 0.265 36 L C 1.480 178.338 176.870 -0.020 0.000 1.066 36 L CA -0.884 53.945 54.840 -0.018 0.000 0.929 36 L CB 1.001 43.057 42.059 -0.005 0.000 1.306 36 L HN 0.054 nan 8.230 nan 0.000 0.434 37 R N 0.960 121.447 120.500 -0.023 0.000 2.328 37 R HA 0.043 4.383 4.340 0.000 0.000 0.200 37 R C 2.016 178.286 176.300 -0.051 0.000 0.983 37 R CA 0.447 56.532 56.100 -0.026 0.000 1.062 37 R CB -0.047 30.246 30.300 -0.012 0.000 0.956 37 R HN 0.714 nan 8.270 nan 0.000 0.479 38 G N -0.141 108.627 108.800 -0.053 0.000 2.422 38 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 38 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 38 G C 0.420 175.253 174.900 -0.111 0.000 1.146 38 G CA 0.607 45.662 45.100 -0.076 0.000 0.769 38 G HN 0.244 nan 8.290 nan 0.000 0.547 39 T N 2.243 116.745 114.554 -0.086 0.000 2.832 39 T HA 0.443 4.794 4.350 0.000 0.000 0.296 39 T C -0.044 174.583 174.700 -0.122 0.000 0.968 39 T CA -0.205 61.839 62.100 -0.093 0.000 1.107 39 T CB 1.474 70.317 68.868 -0.042 0.000 0.916 39 T HN 0.007 nan 8.240 nan 0.000 0.517 40 K N 1.966 122.251 120.400 -0.192 0.000 2.238 40 K HA 0.547 4.867 4.320 0.000 0.000 0.239 40 K C -0.641 175.930 176.600 -0.049 0.000 0.987 40 K CA -1.158 54.993 56.287 -0.228 0.000 0.857 40 K CB 1.835 33.881 32.500 -0.756 0.000 1.154 40 K HN 0.404 nan 8.250 nan 0.000 0.439 41 L N 0.220 121.492 121.223 0.082 0.000 2.272 41 L HA 0.500 4.840 4.340 0.000 0.000 0.289 41 L C 0.630 177.646 176.870 0.243 0.000 1.032 41 L CA 0.546 55.465 54.840 0.131 0.000 0.810 41 L CB 1.210 43.342 42.059 0.121 0.000 1.205 41 L HN 0.818 nan 8.230 nan 0.000 0.422 42 G N 2.218 111.129 108.800 0.186 0.000 2.945 42 G HA2 0.155 4.115 3.960 0.000 0.000 0.225 42 G HA3 0.155 4.115 3.960 0.000 0.000 0.225 42 G C 0.644 175.616 174.900 0.120 0.000 1.046 42 G CA 0.638 45.863 45.100 0.209 0.000 0.842 42 G HN 0.979 nan 8.290 nan 0.000 0.543 43 C N -3.900 115.455 119.300 0.092 0.000 5.262 43 C HA 0.488 4.948 4.460 0.000 0.000 0.426 43 C C 2.040 177.062 174.990 0.054 0.000 1.393 43 C CA 0.761 59.819 59.018 0.066 0.000 2.237 43 C CB 0.044 27.822 27.740 0.064 0.000 2.827 43 C HN 1.570 nan 8.230 nan 0.000 0.519 44 G N 2.663 111.496 108.800 0.056 0.000 2.196 44 G HA2 -0.322 3.638 3.960 0.000 0.000 0.268 44 G HA3 -0.322 3.638 3.960 0.000 0.000 0.268 44 G C 0.354 175.277 174.900 0.040 0.000 0.975 44 G CA 1.384 46.512 45.100 0.046 0.000 0.648 44 G HN 1.170 nan 8.290 nan 0.000 0.538 45 E N -1.232 118.992 120.200 0.041 0.000 2.603 45 E HA 0.457 4.808 4.350 0.000 0.000 0.211 45 E C 1.535 178.158 176.600 0.038 0.000 0.995 45 E CA 0.367 56.788 56.400 0.036 0.000 0.990 45 E CB 0.348 30.068 29.700 0.033 0.000 1.036 45 E HN 1.472 nan 8.360 nan 0.000 0.475 46 G N 0.676 109.502 108.800 0.043 0.000 2.176 46 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 46 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 46 G C 0.885 175.816 174.900 0.051 0.000 0.979 46 G CA 0.006 45.133 45.100 0.045 0.000 0.641 46 G HN 0.546 nan 8.290 nan 0.000 0.530 47 G N -0.553 108.279 108.800 0.053 0.000 2.887 47 G HA2 0.257 4.217 3.960 0.000 0.000 0.211 47 G HA3 0.257 4.217 3.960 0.000 0.000 0.211 47 G C 1.727 176.671 174.900 0.073 0.000 1.152 47 G CA 1.786 46.920 45.100 0.058 0.000 0.769 47 G HN 1.468 nan 8.290 nan 0.000 0.541 48 C N -2.139 117.209 119.300 0.080 0.000 2.791 48 C HA 0.557 5.017 4.460 0.000 0.000 0.288 48 C C 2.284 177.336 174.990 0.103 0.000 1.271 48 C CA 0.599 59.676 59.018 0.098 0.000 1.726 48 C CB -0.163 27.639 27.740 0.103 0.000 2.145 48 C HN 1.021 nan 8.230 nan 0.000 0.572 49 G N 0.975 109.827 108.800 0.087 0.000 2.189 49 G HA2 -0.191 3.769 3.960 0.000 0.000 0.267 49 G HA3 -0.191 3.769 3.960 0.000 0.000 0.267 49 G C 1.252 176.188 174.900 0.061 0.000 0.975 49 G CA 0.789 45.938 45.100 0.083 0.000 0.644 49 G HN 1.484 nan 8.290 nan 0.000 0.537 50 A N -0.216 122.638 122.820 0.057 0.000 2.076 50 A HA 0.100 4.420 4.320 0.000 0.000 0.220 50 A C 2.375 179.936 177.584 -0.039 0.000 1.160 50 A CA 2.337 54.376 52.037 0.004 0.000 0.653 50 A CB -0.825 18.198 19.000 0.038 0.000 0.801 50 A HN 1.879 nan 8.150 nan 0.000 0.455 51 C N -1.569 117.731 119.300 -0.000 0.000 2.492 51 C HA 0.451 4.911 4.460 0.000 0.000 0.317 51 C C 0.652 175.643 174.990 0.001 0.000 1.347 51 C CA -0.595 58.419 59.018 -0.006 0.000 1.759 51 C CB -2.097 25.653 27.740 0.016 0.000 2.127 51 C HN 0.290 nan 8.230 nan 0.000 0.579 52 T N 2.436 116.994 114.554 0.007 0.000 2.907 52 T HA 0.503 4.853 4.350 0.000 0.000 0.298 52 T C 0.328 175.022 174.700 -0.009 0.000 1.017 52 T CA 0.410 62.518 62.100 0.014 0.000 1.118 52 T CB 1.234 70.127 68.868 0.042 0.000 0.948 52 T HN 0.967 nan 8.240 nan 0.000 0.531 53 V N 0.620 120.522 119.914 -0.020 0.000 3.202 53 V HA 0.751 4.871 4.120 0.000 0.000 0.306 53 V C -0.907 175.146 176.094 -0.067 0.000 1.283 53 V CA -1.472 60.803 62.300 -0.041 0.000 1.065 53 V CB 2.294 34.092 31.823 -0.041 0.000 1.079 53 V HN 0.873 nan 8.190 nan 0.000 0.448 54 M N 2.128 121.684 119.600 -0.074 0.000 2.294 54 M HA 0.676 5.156 4.480 0.000 0.000 0.335 54 M C -1.851 174.330 176.300 -0.199 0.000 1.079 54 M CA -0.620 54.609 55.300 -0.118 0.000 0.982 54 M CB 1.371 33.978 32.600 0.012 0.000 1.651 54 M HN 0.746 nan 8.290 nan 0.000 0.437 55 L N 3.511 124.447 121.223 -0.477 0.000 2.317 55 L HA 0.597 4.938 4.340 0.000 0.000 0.281 55 L C -0.560 176.067 176.870 -0.404 0.000 1.024 55 L CA -0.612 53.921 54.840 -0.513 0.000 0.810 55 L CB 2.130 43.704 42.059 -0.809 0.000 1.240 55 L HN 0.706 nan 8.230 nan 0.000 0.427 56 S N 2.531 118.194 115.700 -0.061 0.000 2.532 56 S HA 0.643 5.113 4.470 0.000 0.000 0.299 56 S C -1.019 173.649 174.600 0.112 0.000 1.105 56 S CA -0.859 57.400 58.200 0.098 0.000 1.018 56 S CB 1.858 65.202 63.200 0.240 0.000 1.021 56 S HN 0.625 nan 8.310 nan 0.000 0.483 57 K N 1.307 121.780 120.400 0.121 0.000 2.565 57 K HA 0.333 4.654 4.320 0.000 0.000 0.251 57 K C -1.490 175.154 176.600 0.074 0.000 0.956 57 K CA -0.846 55.520 56.287 0.131 0.000 0.809 57 K CB 0.954 33.563 32.500 0.182 0.000 1.267 57 K HN 0.515 nan 8.250 nan 0.000 0.438 58 Y N 2.135 122.427 120.300 -0.012 0.000 2.702 58 Y HA 0.060 4.610 4.550 0.000 0.000 0.336 58 Y C -0.563 175.321 175.900 -0.027 0.000 1.235 58 Y CA 0.728 58.806 58.100 -0.038 0.000 1.492 58 Y CB 0.872 39.303 38.460 -0.049 0.000 1.308 58 Y HN 0.862 nan 8.280 nan 0.000 0.589 59 D N 4.838 124.692 120.400 -0.910 0.000 2.425 59 D HA 0.256 4.896 4.640 0.000 0.000 0.240 59 D C -0.918 174.892 176.300 -0.817 0.000 1.080 59 D CA -0.693 52.936 54.000 -0.618 0.000 0.836 59 D CB 0.668 41.249 40.800 -0.365 0.000 1.125 59 D HN 0.426 nan 8.370 nan 0.000 0.525 60 R N 4.319 124.603 120.500 -0.360 0.000 3.206 60 R HA 0.219 4.559 4.340 0.000 0.000 0.209 60 R C -0.314 175.917 176.300 -0.115 0.000 1.632 60 R CA 0.162 56.204 56.100 -0.096 0.000 1.234 60 R CB -0.592 29.756 30.300 0.081 0.000 1.270 60 R HN 0.656 nan 8.270 nan 0.000 0.665 61 L N -0.079 121.039 121.223 -0.175 0.000 1.391 61 L HA -0.076 4.264 4.340 0.000 0.000 0.042 61 L C 0.095 176.890 176.870 -0.126 0.000 1.699 61 L CA 0.188 54.959 54.840 -0.116 0.000 1.001 61 L CB -0.102 41.889 42.059 -0.115 0.000 1.843 61 L HN 0.043 nan 8.230 nan 0.000 0.398 62 Q N 2.108 121.817 119.800 -0.152 0.000 2.576 62 Q HA -0.057 4.283 4.340 0.000 0.000 0.218 62 Q C 0.862 176.781 176.000 -0.136 0.000 0.983 62 Q CA 1.372 57.099 55.803 -0.127 0.000 0.920 62 Q CB -0.913 27.746 28.738 -0.131 0.000 0.973 62 Q HN 0.744 nan 8.270 nan 0.000 0.528 63 D N 0.670 120.959 120.400 -0.185 0.000 4.516 63 D HA -0.268 4.372 4.640 0.000 0.000 0.194 63 D C -0.456 175.740 176.300 -0.174 0.000 0.740 63 D CA 2.004 55.936 54.000 -0.113 0.000 1.703 63 D CB -0.982 39.825 40.800 0.013 0.000 1.032 63 D HN 0.381 nan 8.370 nan 0.000 0.438 64 K N 1.143 121.502 120.400 -0.069 0.000 2.620 64 K HA 0.034 4.354 4.320 0.000 0.000 0.276 64 K C 0.414 176.940 176.600 -0.123 0.000 0.978 64 K CA 0.837 57.094 56.287 -0.049 0.000 1.032 64 K CB 0.034 32.501 32.500 -0.056 0.000 0.832 64 K HN 0.326 nan 8.250 nan 0.000 0.496 65 I N 4.188 124.718 120.570 -0.067 0.000 2.352 65 I HA 0.122 4.292 4.170 0.000 0.000 0.290 65 I C 0.735 176.619 176.117 -0.389 0.000 1.036 65 I CA -0.541 60.679 61.300 -0.135 0.000 1.336 65 I CB 0.190 38.166 38.000 -0.040 0.000 1.407 65 I HN 0.449 nan 8.210 nan 0.000 0.497 66 I N 3.763 124.138 120.570 -0.325 0.000 2.713 66 I HA 0.415 4.586 4.170 0.000 0.000 0.300 66 I C -0.459 175.417 176.117 -0.401 0.000 1.009 66 I CA -0.393 60.708 61.300 -0.332 0.000 1.305 66 I CB 0.952 38.882 38.000 -0.117 0.000 1.430 66 I HN 0.449 nan 8.210 nan 0.000 0.546 67 H N 4.780 123.931 119.070 0.135 0.000 2.609 67 H HA 0.572 5.128 4.556 0.000 0.000 0.344 67 H C -1.174 174.270 175.328 0.195 0.000 1.040 67 H CA -0.459 55.653 56.048 0.105 0.000 1.216 67 H CB 1.700 31.461 29.762 -0.003 0.000 1.529 67 H HN 0.724 nan 8.280 nan 0.000 0.519 68 F N -0.275 119.725 119.950 0.083 0.000 2.645 68 F HA 0.582 5.109 4.527 0.000 0.000 0.310 68 F C -0.312 175.509 175.800 0.036 0.000 1.102 68 F CA -1.208 56.810 58.000 0.031 0.000 0.952 68 F CB 1.275 40.275 39.000 0.001 0.000 1.326 68 F HN 0.378 nan 8.300 nan 0.000 0.456 69 S N 1.489 117.231 115.700 0.071 0.000 2.672 69 S HA 0.948 5.418 4.470 0.000 0.000 0.276 69 S C -0.534 174.100 174.600 0.056 0.000 1.207 69 S CA -0.003 58.189 58.200 -0.014 0.000 1.002 69 S CB 1.471 64.688 63.200 0.029 0.000 0.998 69 S HN 1.791 nan 8.310 nan 0.000 0.542 70 A N 1.238 124.061 122.820 0.006 0.000 2.608 70 A HA 0.605 4.926 4.320 0.000 0.000 0.292 70 A C -1.315 176.289 177.584 0.033 0.000 1.066 70 A CA -1.028 51.044 52.037 0.058 0.000 0.676 70 A CB 0.896 19.932 19.000 0.061 0.000 1.277 70 A HN 0.765 nan 8.150 nan 0.000 0.413 71 N N 1.495 120.224 118.700 0.048 0.000 2.415 71 N HA 0.344 5.084 4.740 0.000 0.000 0.246 71 N C 1.065 176.591 175.510 0.027 0.000 1.078 71 N CA 0.578 53.650 53.050 0.038 0.000 0.942 71 N CB 1.661 40.175 38.487 0.045 0.000 1.140 71 N HN 0.782 nan 8.380 nan 0.000 0.501 72 A N 1.590 124.420 122.820 0.016 0.000 2.121 72 A HA -0.145 4.175 4.320 0.000 0.000 0.218 72 A C 2.197 179.794 177.584 0.021 0.000 1.154 72 A CA 0.858 52.902 52.037 0.011 0.000 0.679 72 A CB -0.532 18.474 19.000 0.010 0.000 0.795 72 A HN 0.861 nan 8.150 nan 0.000 0.458 73 C N -2.439 116.878 119.300 0.028 0.000 2.472 73 C HA 0.324 4.784 4.460 0.000 0.000 0.278 73 C C 1.682 176.689 174.990 0.029 0.000 1.447 73 C CA 0.565 59.603 59.018 0.033 0.000 1.773 73 C CB -1.373 26.391 27.740 0.040 0.000 1.793 73 C HN 0.441 nan 8.230 nan 0.000 0.544 74 L N 0.404 121.642 121.223 0.026 0.000 2.966 74 L HA 0.393 4.733 4.340 0.000 0.000 0.262 74 L C 1.147 178.026 176.870 0.015 0.000 1.165 74 L CA 0.106 54.959 54.840 0.023 0.000 0.978 74 L CB 0.046 42.121 42.059 0.027 0.000 1.337 74 L HN 0.247 nan 8.230 nan 0.000 0.563 75 A N 1.305 124.129 122.820 0.008 0.000 2.279 75 A HA 0.578 4.898 4.320 0.000 0.000 0.306 75 A C -2.490 175.074 177.584 -0.035 0.000 1.300 75 A CA -1.249 50.783 52.037 -0.009 0.000 0.925 75 A CB -0.130 18.860 19.000 -0.016 0.000 1.152 75 A HN -0.110 nan 8.150 nan 0.000 0.544 76 P HA 0.121 nan 4.420 nan 0.000 0.276 76 P C 1.209 178.440 177.300 -0.115 0.000 1.235 76 P CA -0.324 62.745 63.100 -0.053 0.000 0.772 76 P CB 0.619 32.299 31.700 -0.033 0.000 0.871 77 I N -0.068 120.405 120.570 -0.161 0.000 2.454 77 I HA -0.209 3.961 4.170 0.000 0.000 0.254 77 I C 1.157 177.122 176.117 -0.253 0.000 1.156 77 I CA 1.400 62.507 61.300 -0.322 0.000 1.433 77 I CB -0.957 36.809 38.000 -0.391 0.000 1.082 77 I HN 0.182 nan 8.210 nan 0.000 0.432 78 C N 1.922 121.145 119.300 -0.128 0.000 2.449 78 C HA -0.058 4.402 4.460 0.000 0.000 0.283 78 C C 2.721 177.683 174.990 -0.047 0.000 1.453 78 C CA 1.528 60.503 59.018 -0.071 0.000 1.779 78 C CB -1.699 26.015 27.740 -0.044 0.000 1.779 78 C HN 0.730 nan 8.230 nan 0.000 0.546 79 T N -2.612 111.904 114.554 -0.063 0.000 3.122 79 T HA 0.247 4.597 4.350 0.000 0.000 0.250 79 T C 0.838 175.524 174.700 -0.023 0.000 1.067 79 T CA 0.410 62.497 62.100 -0.022 0.000 0.966 79 T CB -0.305 68.555 68.868 -0.014 0.000 1.002 79 T HN 0.486 nan 8.240 nan 0.000 0.542 80 L N 0.482 121.643 121.223 -0.104 0.000 2.769 80 L HA 0.385 4.725 4.340 0.000 0.000 0.240 80 L C 0.558 177.417 176.870 -0.018 0.000 1.163 80 L CA -0.718 54.033 54.840 -0.147 0.000 0.962 80 L CB -0.568 41.199 42.059 -0.488 0.000 1.258 80 L HN 0.288 nan 8.230 nan 0.000 0.513 81 H N 1.125 120.186 119.070 -0.015 0.000 3.070 81 H HA -0.042 4.514 4.556 0.000 0.000 0.313 81 H C 0.643 176.055 175.328 0.140 0.000 0.997 81 H CA 0.866 56.930 56.048 0.028 0.000 1.438 81 H CB 0.055 29.813 29.762 -0.007 0.000 1.455 81 H HN 0.142 nan 8.280 nan 0.000 0.575 82 H N 0.890 119.853 119.070 -0.180 0.000 3.237 82 H HA -0.177 4.379 4.556 0.000 0.000 0.231 82 H C -0.612 174.788 175.328 0.120 0.000 1.148 82 H CA 0.900 56.932 56.048 -0.026 0.000 1.155 82 H CB -1.777 27.942 29.762 -0.071 0.000 1.210 82 H HN 0.257 nan 8.280 nan 0.000 0.317 83 V N 0.269 120.331 119.914 0.246 0.000 2.472 83 V HA 0.685 4.805 4.120 0.000 0.000 0.290 83 V C 0.783 177.033 176.094 0.260 0.000 1.037 83 V CA -0.139 62.279 62.300 0.197 0.000 0.908 83 V CB 1.886 33.774 31.823 0.109 0.000 0.985 83 V HN 0.463 nan 8.190 nan 0.000 0.454 84 A N 4.736 127.673 122.820 0.195 0.000 2.290 84 A HA 0.757 5.077 4.320 0.000 0.000 0.310 84 A C -0.495 177.178 177.584 0.148 0.000 1.202 84 A CA -0.406 51.762 52.037 0.218 0.000 0.837 84 A CB 0.854 19.917 19.000 0.105 0.000 1.139 84 A HN 0.663 nan 8.150 nan 0.000 0.509 85 V N 1.994 122.022 119.914 0.190 0.000 2.547 85 V HA 0.626 4.746 4.120 0.000 0.000 0.299 85 V C 0.134 176.275 176.094 0.077 0.000 1.040 85 V CA -0.333 62.029 62.300 0.103 0.000 0.913 85 V CB 1.806 33.714 31.823 0.141 0.000 0.992 85 V HN 0.905 nan 8.190 nan 0.000 0.449 86 T N 2.678 117.242 114.554 0.016 0.000 2.890 86 T HA 0.528 4.878 4.350 0.000 0.000 0.295 86 T C 0.043 174.704 174.700 -0.065 0.000 0.993 86 T CA -0.534 61.552 62.100 -0.024 0.000 0.979 86 T CB 1.405 70.253 68.868 -0.033 0.000 0.967 86 T HN 0.946 nan 8.240 nan 0.000 0.441 87 T N -0.614 113.899 114.554 -0.067 0.000 2.923 87 T HA 0.481 4.831 4.350 0.000 0.000 0.281 87 T C 1.581 176.201 174.700 -0.132 0.000 0.995 87 T CA -0.646 61.408 62.100 -0.076 0.000 0.985 87 T CB 1.256 70.102 68.868 -0.037 0.000 1.114 87 T HN 0.193 nan 8.240 nan 0.000 0.548 88 V N 1.368 121.212 119.914 -0.117 0.000 2.332 88 V HA -0.168 3.952 4.120 0.000 0.000 0.248 88 V C 2.564 178.588 176.094 -0.116 0.000 1.055 88 V CA 2.514 64.734 62.300 -0.133 0.000 1.038 88 V CB -1.051 30.717 31.823 -0.092 0.000 0.651 88 V HN 0.977 nan 8.190 nan 0.000 0.450 89 E N 0.107 120.259 120.200 -0.080 0.000 2.472 89 E HA -0.052 4.298 4.350 0.000 0.000 0.200 89 E C 1.930 178.492 176.600 -0.063 0.000 1.046 89 E CA 1.120 57.485 56.400 -0.058 0.000 0.871 89 E CB -0.571 29.106 29.700 -0.038 0.000 0.806 89 E HN 0.649 nan 8.360 nan 0.000 0.533 90 G N 2.019 110.762 108.800 -0.094 0.000 2.880 90 G HA2 0.100 4.060 3.960 0.000 0.000 0.209 90 G HA3 0.100 4.060 3.960 0.000 0.000 0.209 90 G C 1.514 176.335 174.900 -0.133 0.000 1.157 90 G CA 0.301 45.346 45.100 -0.092 0.000 0.779 90 G HN 0.436 nan 8.290 nan 0.000 0.539 91 I N -3.767 116.692 120.570 -0.184 0.000 4.154 91 I HA 0.622 4.792 4.170 0.000 0.000 0.334 91 I C 0.524 176.642 176.117 0.000 0.000 1.371 91 I CA -0.012 61.186 61.300 -0.170 0.000 1.110 91 I CB 0.929 38.616 38.000 -0.521 0.000 1.085 91 I HN 0.056 nan 8.210 nan 0.000 0.398 92 G N 0.850 109.642 108.800 -0.012 0.000 2.347 92 G HA2 0.405 4.366 3.960 0.000 0.000 0.303 92 G HA3 0.405 4.366 3.960 0.000 0.000 0.303 92 G C -1.157 173.749 174.900 0.008 0.000 1.481 92 G CA -0.019 45.096 45.100 0.026 0.000 0.914 92 G HN 0.594 nan 8.290 nan 0.000 0.638 93 S N -2.240 113.469 115.700 0.015 0.000 2.672 93 S HA 0.756 5.226 4.470 0.000 0.000 0.271 93 S C 0.882 175.490 174.600 0.013 0.000 1.171 93 S CA 0.889 59.094 58.200 0.008 0.000 0.817 93 S CB 1.216 64.416 63.200 -0.000 0.000 1.150 93 S HN 2.108 nan 8.310 nan 0.000 0.478 94 T N -1.583 112.977 114.554 0.010 0.000 3.081 94 T HA 0.298 4.648 4.350 0.000 0.000 0.250 94 T C 0.970 175.674 174.700 0.008 0.000 1.100 94 T CA 0.125 62.232 62.100 0.011 0.000 1.038 94 T CB -0.400 68.474 68.868 0.010 0.000 0.962 94 T HN 0.605 nan 8.240 nan 0.000 0.516 95 K N 1.288 121.691 120.400 0.005 0.000 2.400 95 K HA 0.124 4.444 4.320 0.000 0.000 0.194 95 K C 1.690 178.292 176.600 0.004 0.000 1.033 95 K CA 1.075 57.364 56.287 0.004 0.000 1.021 95 K CB 0.286 32.787 32.500 0.002 0.000 0.808 95 K HN 0.642 nan 8.250 nan 0.000 0.505 96 T N -2.240 112.318 114.554 0.006 0.000 2.709 96 T HA 0.310 4.660 4.350 0.000 0.000 0.147 96 T C -0.244 174.461 174.700 0.009 0.000 0.821 96 T CA -0.743 61.361 62.100 0.006 0.000 0.830 96 T CB 0.552 69.423 68.868 0.006 0.000 2.347 96 T HN -0.144 nan 8.240 nan 0.000 0.351 97 R N 0.244 120.751 120.500 0.012 0.000 2.604 97 R HA 0.628 4.968 4.340 0.000 0.000 0.281 97 R C -1.262 175.055 176.300 0.029 0.000 1.020 97 R CA -0.645 55.464 56.100 0.016 0.000 0.899 97 R CB 2.222 32.528 30.300 0.009 0.000 1.205 97 R HN 0.390 nan 8.270 nan 0.000 0.450 98 L N 2.893 124.141 121.223 0.040 0.000 2.397 98 L HA 0.220 4.560 4.340 0.000 0.000 0.271 98 L C 0.827 177.759 176.870 0.102 0.000 1.148 98 L CA -0.422 54.461 54.840 0.071 0.000 0.825 98 L CB 0.283 42.387 42.059 0.075 0.000 1.117 98 L HN 0.465 nan 8.230 nan 0.000 0.456 99 H N 4.587 123.679 119.070 0.038 0.000 2.690 99 H HA 0.079 4.635 4.556 0.000 0.000 0.365 99 H C -1.918 173.476 175.328 0.109 0.000 1.142 99 H CA -1.629 54.456 56.048 0.062 0.000 1.417 99 H CB 1.677 31.464 29.762 0.040 0.000 1.446 99 H HN 0.327 nan 8.280 nan 0.000 0.599 100 P HA -0.191 nan 4.420 nan 0.000 0.217 100 P C 1.707 179.332 177.300 0.541 0.000 1.151 100 P CA 1.051 64.357 63.100 0.345 0.000 0.849 100 P CB 0.280 32.174 31.700 0.323 0.000 0.787 101 V N -0.537 119.742 119.914 0.609 0.000 2.407 101 V HA -0.276 3.844 4.120 0.000 0.000 0.248 101 V C 2.392 178.711 176.094 0.376 0.000 1.055 101 V CA 1.881 64.402 62.300 0.370 0.000 1.049 101 V CB -1.137 30.657 31.823 -0.048 0.000 0.662 101 V HN 0.217 nan 8.190 nan 0.000 0.455 102 Q N -0.438 119.522 119.800 0.267 0.000 2.123 102 Q HA -0.206 4.134 4.340 0.000 0.000 0.199 102 Q C 2.310 178.410 176.000 0.167 0.000 0.966 102 Q CA 1.559 57.471 55.803 0.182 0.000 0.845 102 Q CB -0.150 28.660 28.738 0.119 0.000 0.907 102 Q HN 0.738 nan 8.270 nan 0.000 0.439 103 E N 0.833 121.141 120.200 0.181 0.000 2.106 103 E HA -0.223 4.127 4.350 0.000 0.000 0.192 103 E C 2.038 178.710 176.600 0.119 0.000 0.984 103 E CA 0.691 57.165 56.400 0.123 0.000 0.806 103 E CB 0.179 29.946 29.700 0.111 0.000 0.750 103 E HN 0.010 nan 8.360 nan 0.000 0.458 104 R N 0.994 121.625 120.500 0.218 0.000 2.070 104 R HA -0.035 4.305 4.340 0.000 0.000 0.233 104 R C 2.340 178.690 176.300 0.082 0.000 1.137 104 R CA 1.507 57.724 56.100 0.196 0.000 0.945 104 R CB -0.856 29.700 30.300 0.426 0.000 0.845 104 R HN 0.358 nan 8.270 nan 0.000 0.430 105 I N -0.033 120.614 120.570 0.129 0.000 2.454 105 I HA -0.218 3.952 4.170 0.000 0.000 0.254 105 I C 1.699 177.769 176.117 -0.078 0.000 1.156 105 I CA 1.356 62.609 61.300 -0.078 0.000 1.433 105 I CB -0.142 37.848 38.000 -0.017 0.000 1.082 105 I HN 0.305 nan 8.210 nan 0.000 0.432 106 A N 0.642 123.448 122.820 -0.024 0.000 1.873 106 A HA -0.195 4.125 4.320 0.000 0.000 0.215 106 A C 2.262 179.758 177.584 -0.147 0.000 1.186 106 A CA 1.448 53.452 52.037 -0.055 0.000 0.616 106 A CB -0.413 18.580 19.000 -0.012 0.000 0.823 106 A HN 0.363 nan 8.150 nan 0.000 0.442 107 K N 0.161 120.474 120.400 -0.145 0.000 2.365 107 K HA 0.058 4.378 4.320 0.000 0.000 0.199 107 K C 1.307 177.653 176.600 -0.423 0.000 1.045 107 K CA 0.962 57.105 56.287 -0.240 0.000 0.962 107 K CB 0.024 32.452 32.500 -0.120 0.000 0.759 107 K HN 0.337 nan 8.250 nan 0.000 0.469 108 S N 0.060 115.569 115.700 -0.318 0.000 2.605 108 S HA 0.026 4.496 4.470 0.000 0.000 0.217 108 S C -0.389 174.076 174.600 -0.226 0.000 0.958 108 S CA -0.152 57.893 58.200 -0.259 0.000 0.919 108 S CB -0.102 63.002 63.200 -0.159 0.000 0.780 108 S HN 0.311 nan 8.310 nan 0.000 0.507 109 H N -1.159 117.877 119.070 -0.056 0.000 2.936 109 H HA -0.148 4.408 4.556 0.000 0.000 0.276 109 H C 1.171 176.451 175.328 -0.080 0.000 1.216 109 H CA 0.730 56.744 56.048 -0.056 0.000 1.132 109 H CB -1.747 27.987 29.762 -0.046 0.000 1.303 109 H HN 0.503 nan 8.280 nan 0.000 0.370 110 G N -0.266 108.490 108.800 -0.074 0.000 3.088 110 G HA2 0.172 4.132 3.960 0.000 0.000 0.212 110 G HA3 0.172 4.132 3.960 0.000 0.000 0.212 110 G C 0.477 175.322 174.900 -0.090 0.000 1.173 110 G CA 0.749 45.779 45.100 -0.115 0.000 0.779 110 G HN 0.342 nan 8.290 nan 0.000 0.540 111 S N -0.829 114.842 115.700 -0.048 0.000 2.605 111 S HA 0.519 4.989 4.470 0.000 0.000 0.308 111 S C 0.317 174.913 174.600 -0.006 0.000 1.113 111 S CA -0.646 57.537 58.200 -0.029 0.000 1.049 111 S CB 1.771 64.961 63.200 -0.018 0.000 1.001 111 S HN 0.338 nan 8.310 nan 0.000 0.480 112 Q N 1.699 121.492 119.800 -0.011 0.000 2.451 112 Q HA 0.101 4.441 4.340 0.000 0.000 0.189 112 Q C 2.266 178.272 176.000 0.010 0.000 0.862 112 Q CA 0.755 56.556 55.803 -0.003 0.000 0.786 112 Q CB -0.543 28.181 28.738 -0.023 0.000 1.295 112 Q HN 0.965 nan 8.270 nan 0.000 0.580 113 C N 0.035 119.341 119.300 0.011 0.000 2.432 113 C HA 0.234 4.694 4.460 0.000 0.000 0.280 113 C C 1.721 176.754 174.990 0.072 0.000 1.353 113 C CA 0.473 59.511 59.018 0.032 0.000 1.766 113 C CB -1.335 26.418 27.740 0.023 0.000 1.924 113 C HN 0.911 nan 8.230 nan 0.000 0.509 114 G N -0.708 108.131 108.800 0.065 0.000 2.162 114 G HA2 -0.358 3.603 3.960 0.000 0.000 0.260 114 G HA3 -0.358 3.603 3.960 0.000 0.000 0.260 114 G C 0.364 175.329 174.900 0.108 0.000 0.976 114 G CA 0.505 45.646 45.100 0.067 0.000 0.655 114 G HN 0.600 nan 8.290 nan 0.000 0.533 115 F N 0.945 120.887 119.950 -0.013 0.000 2.325 115 F HA 0.039 4.566 4.527 0.000 0.000 0.299 115 F C 2.768 178.568 175.800 0.001 0.000 1.090 115 F CA 2.015 60.012 58.000 -0.005 0.000 1.392 115 F CB -0.183 38.815 39.000 -0.005 0.000 1.053 115 F HN 0.583 nan 8.300 nan 0.000 0.521 116 C N -1.694 117.669 119.300 0.105 0.000 2.594 116 C HA 0.111 4.571 4.460 0.000 0.000 0.265 116 C C 2.414 177.401 174.990 -0.005 0.000 1.351 116 C CA 0.624 59.667 59.018 0.042 0.000 1.744 116 C CB -1.559 26.219 27.740 0.064 0.000 1.890 116 C HN 0.354 nan 8.230 nan 0.000 0.551 117 T N 3.044 117.589 114.554 -0.015 0.000 2.652 117 T HA -0.088 4.262 4.350 0.000 0.000 0.267 117 T C -0.267 174.427 174.700 -0.010 0.000 1.039 117 T CA 2.556 64.650 62.100 -0.011 0.000 1.153 117 T CB -1.465 67.399 68.868 -0.007 0.000 0.863 117 T HN 0.419 nan 8.240 nan 0.000 0.428 118 P HA -0.107 nan 4.420 nan 0.000 0.216 118 P C 1.738 179.022 177.300 -0.027 0.000 1.157 118 P CA 1.416 64.483 63.100 -0.055 0.000 0.880 118 P CB -0.504 31.132 31.700 -0.106 0.000 0.791 119 G N -0.731 108.056 108.800 -0.022 0.000 2.418 119 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 119 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 119 G C 1.545 176.499 174.900 0.091 0.000 1.158 119 G CA 0.484 45.597 45.100 0.023 0.000 0.771 119 G HN 0.236 nan 8.290 nan 0.000 0.545 120 I N 0.105 120.733 120.570 0.096 0.000 2.315 120 I HA -0.119 4.051 4.170 0.000 0.000 0.248 120 I C 2.747 179.006 176.117 0.237 0.000 1.117 120 I CA 0.296 61.692 61.300 0.159 0.000 1.404 120 I CB -0.115 37.875 38.000 -0.017 0.000 1.071 120 I HN 0.025 nan 8.210 nan 0.000 0.419 121 V N 0.583 120.585 119.914 0.147 0.000 2.343 121 V HA -0.303 3.818 4.120 0.000 0.000 0.247 121 V C 2.506 178.631 176.094 0.052 0.000 1.051 121 V CA 1.623 63.992 62.300 0.114 0.000 1.036 121 V CB -0.336 31.517 31.823 0.051 0.000 0.654 121 V HN 0.354 nan 8.190 nan 0.000 0.451 122 M N -0.907 118.717 119.600 0.040 0.000 2.175 122 M HA -0.090 4.390 4.480 0.000 0.000 0.264 122 M C 2.405 178.751 176.300 0.078 0.000 1.063 122 M CA 1.481 56.799 55.300 0.031 0.000 1.119 122 M CB -1.462 31.135 32.600 -0.005 0.000 1.377 122 M HN 0.310 nan 8.290 nan 0.000 0.415 123 S N 0.540 116.316 115.700 0.127 0.000 2.368 123 S HA -0.149 4.321 4.470 0.000 0.000 0.225 123 S C 1.859 176.454 174.600 -0.008 0.000 1.030 123 S CA 1.412 59.673 58.200 0.103 0.000 0.999 123 S CB -0.225 63.128 63.200 0.255 0.000 0.844 123 S HN 0.384 nan 8.310 nan 0.000 0.459 124 M N 0.506 120.145 119.600 0.065 0.000 2.099 124 M HA -0.050 4.430 4.480 0.000 0.000 0.262 124 M C 1.766 177.900 176.300 -0.275 0.000 1.067 124 M CA 1.476 56.656 55.300 -0.201 0.000 1.124 124 M CB -0.884 31.464 32.600 -0.419 0.000 1.353 124 M HN 0.383 nan 8.290 nan 0.000 0.410 125 Y N 0.420 120.527 120.300 -0.322 0.000 2.151 125 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 125 Y C 2.030 177.772 175.900 -0.264 0.000 1.166 125 Y CA 2.574 60.453 58.100 -0.367 0.000 1.163 125 Y CB -0.944 37.300 38.460 -0.360 0.000 0.974 125 Y HN 0.315 nan 8.280 nan 0.000 0.511 126 T N 1.184 115.642 114.554 -0.159 0.000 2.708 126 T HA -0.219 4.131 4.350 0.000 0.000 0.266 126 T C 1.796 176.352 174.700 -0.239 0.000 1.037 126 T CA 1.514 63.502 62.100 -0.187 0.000 1.146 126 T CB -0.770 68.065 68.868 -0.055 0.000 0.865 126 T HN 0.354 nan 8.240 nan 0.000 0.435 127 L N 1.291 122.373 121.223 -0.234 0.000 1.990 127 L HA -0.051 4.289 4.340 0.000 0.000 0.213 127 L C 2.179 178.899 176.870 -0.250 0.000 1.072 127 L CA 1.732 56.434 54.840 -0.229 0.000 0.755 127 L CB -0.858 41.037 42.059 -0.273 0.000 0.889 127 L HN 0.265 nan 8.230 nan 0.000 0.432 128 L N -0.925 120.095 121.223 -0.339 0.000 2.187 128 L HA -0.200 4.140 4.340 0.000 0.000 0.213 128 L C 2.681 179.364 176.870 -0.313 0.000 1.100 128 L CA 1.061 55.703 54.840 -0.331 0.000 0.765 128 L CB -0.547 41.258 42.059 -0.424 0.000 0.904 128 L HN 0.304 nan 8.230 nan 0.000 0.437 129 R N 0.484 120.739 120.500 -0.408 0.000 2.115 129 R HA -0.054 4.286 4.340 0.000 0.000 0.226 129 R C 1.860 178.057 176.300 -0.171 0.000 1.100 129 R CA 1.150 57.020 56.100 -0.382 0.000 0.980 129 R CB -0.169 29.800 30.300 -0.551 0.000 0.875 129 R HN 0.335 nan 8.270 nan 0.000 0.445 130 N N -0.515 118.111 118.700 -0.123 0.000 2.392 130 N HA -0.032 4.708 4.740 0.000 0.000 0.177 130 N C -0.468 175.008 175.510 -0.056 0.000 1.066 130 N CA 0.372 53.397 53.050 -0.042 0.000 0.895 130 N CB 0.554 39.025 38.487 -0.027 0.000 0.988 130 N HN 0.088 nan 8.380 nan 0.000 0.457 131 Q N -0.278 119.469 119.800 -0.090 0.000 2.759 131 Q HA 0.315 4.655 4.340 0.000 0.000 0.225 131 Q C -2.493 173.459 176.000 -0.081 0.000 0.823 131 Q CA -1.224 54.537 55.803 -0.070 0.000 0.828 131 Q CB 1.856 30.557 28.738 -0.062 0.000 1.425 131 Q HN -0.166 nan 8.270 nan 0.000 0.449 132 P HA -0.175 nan 4.420 nan 0.000 0.216 132 P C -0.668 176.627 177.300 -0.008 0.000 1.157 132 P CA 1.438 64.510 63.100 -0.046 0.000 0.880 132 P CB 0.324 32.011 31.700 -0.022 0.000 0.791 133 E N -0.662 119.542 120.200 0.006 0.000 2.593 133 E HA 0.212 4.562 4.350 0.000 0.000 0.232 133 E C -2.364 174.250 176.600 0.023 0.000 1.026 133 E CA -1.932 54.491 56.400 0.039 0.000 0.772 133 E CB 1.235 30.961 29.700 0.044 0.000 1.310 133 E HN 0.267 nan 8.360 nan 0.000 0.413 134 P HA 0.088 nan 4.420 nan 0.000 0.279 134 P C -0.077 177.239 177.300 0.027 0.000 1.276 134 P CA -0.406 62.696 63.100 0.003 0.000 0.801 134 P CB 1.005 32.686 31.700 -0.031 0.000 1.127 135 T N -3.038 111.525 114.554 0.015 0.000 2.899 135 T HA 0.181 4.531 4.350 0.000 0.000 0.284 135 T C 1.489 176.213 174.700 0.040 0.000 1.004 135 T CA -0.672 61.444 62.100 0.027 0.000 1.043 135 T CB 0.170 69.047 68.868 0.015 0.000 1.013 135 T HN 0.076 nan 8.240 nan 0.000 0.518 136 V N 1.580 121.527 119.914 0.056 0.000 2.469 136 V HA -0.145 3.975 4.120 0.000 0.000 0.251 136 V C 2.624 178.753 176.094 0.058 0.000 1.064 136 V CA 2.018 64.364 62.300 0.077 0.000 1.066 136 V CB -1.110 30.758 31.823 0.075 0.000 0.667 136 V HN 0.860 nan 8.190 nan 0.000 0.461 137 E N 0.218 120.438 120.200 0.033 0.000 2.051 137 E HA -0.188 4.162 4.350 0.000 0.000 0.192 137 E C 2.212 178.808 176.600 -0.007 0.000 0.991 137 E CA 1.391 57.801 56.400 0.016 0.000 0.799 137 E CB -0.289 29.415 29.700 0.008 0.000 0.748 137 E HN 0.681 nan 8.360 nan 0.000 0.449 138 E N 0.263 120.452 120.200 -0.020 0.000 2.077 138 E HA -0.153 4.197 4.350 0.000 0.000 0.193 138 E C 2.166 178.702 176.600 -0.105 0.000 0.989 138 E CA 0.891 57.255 56.400 -0.059 0.000 0.800 138 E CB -0.190 29.477 29.700 -0.056 0.000 0.746 138 E HN 0.250 nan 8.360 nan 0.000 0.452 139 I N 1.135 121.671 120.570 -0.058 0.000 2.163 139 I HA -0.306 3.864 4.170 0.000 0.000 0.243 139 I C 2.662 178.712 176.117 -0.112 0.000 1.085 139 I CA 1.404 62.661 61.300 -0.072 0.000 1.347 139 I CB -0.289 37.788 38.000 0.128 0.000 1.044 139 I HN 0.162 nan 8.210 nan 0.000 0.408 140 E N 0.841 121.062 120.200 0.035 0.000 2.110 140 E HA -0.250 4.100 4.350 0.000 0.000 0.193 140 E C 1.550 178.141 176.600 -0.015 0.000 0.988 140 E CA 1.273 57.733 56.400 0.101 0.000 0.804 140 E CB 0.111 29.871 29.700 0.100 0.000 0.745 140 E HN 0.387 nan 8.360 nan 0.000 0.458 141 D N -0.172 120.176 120.400 -0.086 0.000 2.312 141 D HA -0.065 4.575 4.640 0.000 0.000 0.211 141 D C 1.607 177.795 176.300 -0.187 0.000 0.964 141 D CA 0.841 54.783 54.000 -0.096 0.000 0.877 141 D CB 0.001 40.756 40.800 -0.074 0.000 0.924 141 D HN 0.269 nan 8.370 nan 0.000 0.515 142 A N -0.022 122.554 122.820 -0.406 0.000 2.070 142 A HA -0.111 4.209 4.320 0.000 0.000 0.220 142 A C 1.272 178.535 177.584 -0.535 0.000 1.159 142 A CA 0.690 52.376 52.037 -0.585 0.000 0.656 142 A CB -0.630 17.805 19.000 -0.942 0.000 0.800 142 A HN 0.221 nan 8.150 nan 0.000 0.453 143 F N -0.649 119.325 119.950 0.039 0.000 2.750 143 F HA 0.194 4.721 4.527 0.000 0.000 0.297 143 F C 1.810 177.617 175.800 0.012 0.000 1.138 143 F CA -0.401 57.627 58.000 0.047 0.000 1.346 143 F CB 0.060 39.110 39.000 0.083 0.000 0.965 143 F HN 0.169 nan 8.300 nan 0.000 0.514 144 Q N 0.862 120.717 119.800 0.093 0.000 2.061 144 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 144 Q C 2.119 178.162 176.000 0.072 0.000 0.984 144 Q CA 1.513 57.348 55.803 0.053 0.000 0.846 144 Q CB -0.317 28.432 28.738 0.019 0.000 0.902 144 Q HN 0.568 nan 8.270 nan 0.000 0.421 145 G N 0.478 109.332 108.800 0.090 0.000 3.591 145 G HA2 0.066 4.026 3.960 0.000 0.000 0.282 145 G HA3 0.066 4.026 3.960 0.000 0.000 0.282 145 G C -0.196 174.780 174.900 0.127 0.000 1.238 145 G CA -0.288 44.867 45.100 0.093 0.000 0.993 145 G HN 0.082 nan 8.290 nan 0.000 0.542 146 N N 0.520 119.321 118.700 0.170 0.000 2.354 146 N HA 0.467 5.207 4.740 0.000 0.000 0.287 146 N C -1.097 174.539 175.510 0.209 0.000 1.016 146 N CA -0.294 52.872 53.050 0.193 0.000 0.871 146 N CB 2.553 41.198 38.487 0.264 0.000 1.299 146 N HN -0.004 nan 8.380 nan 0.000 0.482 147 L N 1.092 122.435 121.223 0.200 0.000 2.346 147 L HA 0.620 4.960 4.340 0.000 0.000 0.274 147 L C -0.298 176.688 176.870 0.195 0.000 1.007 147 L CA -0.853 54.142 54.840 0.258 0.000 0.818 147 L CB 2.175 44.345 42.059 0.186 0.000 1.284 147 L HN 0.473 nan 8.230 nan 0.000 0.424 148 C N 2.344 121.729 119.300 0.142 0.000 2.535 148 C HA 0.543 5.003 4.460 0.000 0.000 0.319 148 C C 0.783 175.637 174.990 -0.227 0.000 1.171 148 C CA -0.530 58.418 59.018 -0.118 0.000 1.394 148 C CB 1.808 29.366 27.740 -0.305 0.000 1.990 148 C HN 0.992 nan 8.230 nan 0.000 0.466 149 R N 2.533 122.958 120.500 -0.125 0.000 2.308 149 R HA 0.307 4.647 4.340 0.000 0.000 0.202 149 R C 1.285 177.508 176.300 -0.128 0.000 0.898 149 R CA 1.329 57.367 56.100 -0.103 0.000 1.046 149 R CB -0.639 29.639 30.300 -0.037 0.000 1.026 149 R HN 0.864 nan 8.270 nan 0.000 0.512 150 C N -1.210 118.003 119.300 -0.145 0.000 2.541 150 C HA 0.124 4.584 4.460 0.000 0.000 0.284 150 C C 2.470 177.375 174.990 -0.143 0.000 1.341 150 C CA 0.926 59.874 59.018 -0.117 0.000 1.732 150 C CB -0.158 27.535 27.740 -0.077 0.000 2.126 150 C HN 0.668 nan 8.230 nan 0.000 0.505 151 T N -1.905 112.525 114.554 -0.208 0.000 2.896 151 T HA 0.263 4.613 4.350 0.000 0.000 0.263 151 T C 1.649 176.240 174.700 -0.182 0.000 1.050 151 T CA 1.923 63.913 62.100 -0.184 0.000 1.140 151 T CB -0.363 68.394 68.868 -0.185 0.000 0.877 151 T HN 1.036 nan 8.240 nan 0.000 0.457 152 G N -0.017 108.599 108.800 -0.307 0.000 2.176 152 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 152 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 152 G C 0.638 175.548 174.900 0.017 0.000 0.986 152 G CA 0.299 45.319 45.100 -0.133 0.000 0.643 152 G HN 0.651 nan 8.290 nan 0.000 0.522 153 Y N -2.267 118.017 120.300 -0.026 0.000 3.299 153 Y HA -0.380 4.170 4.550 0.000 0.000 0.448 153 Y C 2.328 178.203 175.900 -0.042 0.000 1.224 153 Y CA 2.309 60.385 58.100 -0.040 0.000 2.431 153 Y CB -1.456 36.998 38.460 -0.010 0.000 0.866 153 Y HN 0.452 nan 8.280 nan 0.000 0.499 154 R N 1.098 121.670 120.500 0.121 0.000 2.136 154 R HA -0.203 4.137 4.340 0.000 0.000 0.242 154 R C -1.017 175.296 176.300 0.021 0.000 1.131 154 R CA 2.981 59.121 56.100 0.067 0.000 0.937 154 R CB -1.580 28.748 30.300 0.046 0.000 0.863 154 R HN 0.361 nan 8.270 nan 0.000 0.435 155 P HA -0.107 nan 4.420 nan 0.000 0.215 155 P C 1.583 178.812 177.300 -0.119 0.000 1.153 155 P CA 1.444 64.522 63.100 -0.036 0.000 0.853 155 P CB -0.189 31.500 31.700 -0.018 0.000 0.788 156 I N -1.253 119.221 120.570 -0.160 0.000 2.099 156 I HA -0.249 3.921 4.170 0.000 0.000 0.239 156 I C 2.423 178.340 176.117 -0.332 0.000 1.066 156 I CA 1.499 62.591 61.300 -0.347 0.000 1.324 156 I CB -0.906 36.914 38.000 -0.301 0.000 1.037 156 I HN -0.123 nan 8.210 nan 0.000 0.401 157 L N 0.099 121.280 121.223 -0.069 0.000 2.042 157 L HA -0.277 4.063 4.340 0.000 0.000 0.210 157 L C 2.720 179.635 176.870 0.074 0.000 1.076 157 L CA 1.571 56.468 54.840 0.094 0.000 0.749 157 L CB -0.657 41.487 42.059 0.142 0.000 0.893 157 L HN 0.403 nan 8.230 nan 0.000 0.432 158 Q N -0.012 119.795 119.800 0.012 0.000 2.124 158 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 158 Q C 2.117 178.115 176.000 -0.003 0.000 0.977 158 Q CA 1.599 57.412 55.803 0.017 0.000 0.850 158 Q CB -0.143 28.599 28.738 0.006 0.000 0.901 158 Q HN 0.522 nan 8.270 nan 0.000 0.429 159 G N -0.697 108.046 108.800 -0.095 0.000 2.448 159 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 159 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 159 G C 0.700 175.652 174.900 0.087 0.000 1.135 159 G CA 0.131 45.168 45.100 -0.105 0.000 0.784 159 G HN 0.314 nan 8.290 nan 0.000 0.543 160 F N 0.252 120.314 119.950 0.186 0.000 2.765 160 F HA 0.360 4.887 4.527 0.000 0.000 0.302 160 F C 2.234 178.194 175.800 0.266 0.000 1.111 160 F CA -0.821 57.395 58.000 0.359 0.000 1.359 160 F CB -0.071 39.184 39.000 0.424 0.000 1.097 160 F HN 0.081 nan 8.300 nan 0.000 0.577 161 R N -0.224 120.442 120.500 0.278 0.000 2.148 161 R HA -0.127 4.213 4.340 0.000 0.000 0.227 161 R C 2.244 178.597 176.300 0.089 0.000 1.103 161 R CA 1.475 57.679 56.100 0.173 0.000 0.983 161 R CB -0.346 30.015 30.300 0.102 0.000 0.874 161 R HN 0.127 nan 8.270 nan 0.000 0.451 162 T N -0.614 113.922 114.554 -0.029 0.000 2.977 162 T HA -0.097 4.253 4.350 0.000 0.000 0.271 162 T C 0.953 175.525 174.700 -0.214 0.000 1.105 162 T CA 1.077 63.069 62.100 -0.181 0.000 1.116 162 T CB -0.173 68.493 68.868 -0.337 0.000 0.878 162 T HN 0.304 nan 8.240 nan 0.000 0.509 163 F N 0.964 120.977 119.950 0.105 0.000 2.776 163 F HA 0.486 5.013 4.527 0.000 0.000 0.300 163 F C 1.539 177.365 175.800 0.043 0.000 1.116 163 F CA -0.455 57.585 58.000 0.066 0.000 1.375 163 F CB -0.066 38.966 39.000 0.053 0.000 1.109 163 F HN 0.163 nan 8.300 nan 0.000 0.585 164 A N 0.108 123.046 122.820 0.196 0.000 2.275 164 A HA 0.615 4.935 4.320 0.000 0.000 0.282 164 A C 0.319 177.951 177.584 0.081 0.000 1.275 164 A CA -0.338 51.773 52.037 0.125 0.000 0.842 164 A CB 0.317 19.383 19.000 0.110 0.000 1.280 164 A HN 0.135 nan 8.150 nan 0.000 0.508 165 K N 0.000 120.435 120.400 0.058 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.311 56.287 0.040 0.000 0.838 165 K CB 0.000 32.521 32.500 0.034 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543