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 1ntg_1_B DATA FIRST_RESID 2 DATA SEQUENCE PEEVIPSRLD IRVGKIITVE KHPDADSLYV EKIDVGEAEP RTVVSGLVQF DATA SEQUENCE VPKEELQDRL VVVLCNLKPQ KMRGVESQGM LLCASIEGIN RQVEPLDPPA DATA SEQUENCE GSAPGEHVFV KGYEKGQPDE ELKPKKKVFE KLQADFKISE ECIAQWKQTN DATA SEQUENCE FMTKLGSISC KSLKGGNISL E 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.015 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 E N 0.717 120.925 120.200 0.014 0.000 2.316 3 E HA 0.147 4.499 4.350 0.003 0.000 0.275 3 E C 0.004 176.615 176.600 0.018 0.000 1.029 3 E CA -0.193 56.216 56.400 0.016 0.000 0.871 3 E CB 0.585 30.293 29.700 0.014 0.000 1.022 3 E HN 0.322 nan 8.360 nan 0.000 0.418 4 E N 2.832 123.046 120.200 0.023 0.000 2.529 4 E HA -0.040 4.312 4.350 0.003 0.000 0.259 4 E C -0.987 175.621 176.600 0.012 0.000 0.966 4 E CA -0.144 56.273 56.400 0.030 0.000 0.937 4 E CB 0.610 30.338 29.700 0.046 0.000 0.923 4 E HN 0.214 nan 8.360 nan 0.000 0.468 5 V N 7.895 127.816 119.914 0.012 0.000 2.322 5 V HA 0.228 4.350 4.120 0.003 0.000 0.258 5 V C 0.261 176.312 176.094 -0.072 0.000 1.074 5 V CA -0.125 62.164 62.300 -0.018 0.000 0.909 5 V CB -0.626 31.199 31.823 0.003 0.000 1.090 5 V HN 0.455 nan 8.190 nan 0.000 0.486 6 I N 3.051 123.513 120.570 -0.180 0.000 2.785 6 I HA 0.587 4.759 4.170 0.003 0.000 0.302 6 I C -1.694 174.080 176.117 -0.572 0.000 1.069 6 I CA -2.526 58.497 61.300 -0.462 0.000 1.045 6 I CB 2.500 40.296 38.000 -0.340 0.000 1.236 6 I HN 0.189 nan 8.210 nan 0.000 0.429 7 P HA -0.167 nan 4.420 nan 0.000 0.221 7 P C 1.264 178.406 177.300 -0.264 0.000 1.145 7 P CA 1.611 64.302 63.100 -0.682 0.000 0.795 7 P CB 0.081 31.156 31.700 -1.042 0.000 0.775 8 S N -0.347 115.235 115.700 -0.198 0.000 2.547 8 S HA -0.025 4.447 4.470 0.003 0.000 0.235 8 S C 1.843 176.466 174.600 0.038 0.000 0.980 8 S CA 0.301 58.517 58.200 0.026 0.000 0.941 8 S CB -0.865 62.406 63.200 0.118 0.000 0.763 8 S HN 0.190 nan 8.310 nan 0.000 0.532 9 R N 0.268 120.760 120.500 -0.013 0.000 2.299 9 R HA 0.311 4.653 4.340 0.003 0.000 0.197 9 R C -0.134 176.201 176.300 0.059 0.000 0.971 9 R CA 0.148 56.259 56.100 0.019 0.000 1.030 9 R CB -0.196 30.101 30.300 -0.005 0.000 0.932 9 R HN 0.417 nan 8.270 nan 0.000 0.477 10 L N 1.115 122.390 121.223 0.087 0.000 2.312 10 L HA 0.191 4.532 4.340 0.003 0.000 0.281 10 L C -0.082 176.882 176.870 0.156 0.000 1.070 10 L CA -0.637 54.291 54.840 0.147 0.000 0.805 10 L CB 1.095 43.288 42.059 0.223 0.000 1.174 10 L HN -0.141 nan 8.230 nan 0.000 0.434 11 D N 4.841 125.321 120.400 0.134 0.000 2.479 11 D HA 0.362 5.004 4.640 0.003 0.000 0.218 11 D C -0.600 175.785 176.300 0.141 0.000 1.131 11 D CA -0.143 53.935 54.000 0.131 0.000 0.916 11 D CB 0.336 41.184 40.800 0.080 0.000 1.022 11 D HN 0.254 nan 8.370 nan 0.000 0.515 12 I N 3.664 124.350 120.570 0.193 0.000 2.404 12 I HA 0.474 4.645 4.170 0.003 0.000 0.293 12 I C 0.487 176.704 176.117 0.168 0.000 0.992 12 I CA -0.785 60.607 61.300 0.152 0.000 1.149 12 I CB 1.507 39.593 38.000 0.144 0.000 1.315 12 I HN 0.029 nan 8.210 nan 0.000 0.446 13 R N 3.954 124.516 120.500 0.103 0.000 2.836 13 R HA 0.684 5.026 4.340 0.003 0.000 0.269 13 R C -1.277 175.052 176.300 0.048 0.000 1.010 13 R CA -1.073 55.087 56.100 0.100 0.000 0.930 13 R CB 2.080 32.436 30.300 0.093 0.000 1.218 13 R HN 0.224 nan 8.270 nan 0.000 0.473 14 V N 0.858 120.799 119.914 0.046 0.000 2.686 14 V HA 0.510 4.632 4.120 0.003 0.000 0.295 14 V C 0.646 176.749 176.094 0.015 0.000 1.055 14 V CA 0.234 62.545 62.300 0.018 0.000 1.050 14 V CB 1.329 33.164 31.823 0.020 0.000 0.984 14 V HN 0.949 nan 8.190 nan 0.000 0.482 15 G N 3.100 111.900 108.800 0.001 0.000 2.642 15 G HA2 0.678 4.640 3.960 0.003 0.000 0.293 15 G HA3 0.678 4.640 3.960 0.003 0.000 0.293 15 G C -1.433 173.462 174.900 -0.008 0.000 1.341 15 G CA -0.765 44.335 45.100 -0.001 0.000 0.916 15 G HN 0.635 nan 8.290 nan 0.000 0.474 16 K N 1.005 121.400 120.400 -0.008 0.000 2.545 16 K HA 0.468 4.790 4.320 0.003 0.000 0.252 16 K C -0.431 176.158 176.600 -0.018 0.000 0.948 16 K CA -0.730 55.548 56.287 -0.014 0.000 0.827 16 K CB 1.332 33.826 32.500 -0.010 0.000 1.128 16 K HN 0.393 nan 8.250 nan 0.000 0.429 17 I N 6.902 127.456 120.570 -0.026 0.000 2.581 17 I HA -0.043 4.129 4.170 0.003 0.000 0.285 17 I C 1.120 177.218 176.117 -0.033 0.000 1.129 17 I CA 0.261 61.540 61.300 -0.034 0.000 1.397 17 I CB 0.422 38.390 38.000 -0.052 0.000 1.399 17 I HN 0.722 nan 8.210 nan 0.000 0.537 18 I N 4.254 124.808 120.570 -0.027 0.000 2.731 18 I HA -0.020 4.152 4.170 0.003 0.000 0.260 18 I C 0.901 177.001 176.117 -0.028 0.000 1.138 18 I CA 0.763 62.049 61.300 -0.023 0.000 1.461 18 I CB 0.063 38.053 38.000 -0.016 0.000 1.128 18 I HN 0.645 nan 8.210 nan 0.000 0.438 19 T N -0.608 113.928 114.554 -0.031 0.000 2.912 19 T HA 0.691 5.043 4.350 0.003 0.000 0.299 19 T C -0.799 173.873 174.700 -0.047 0.000 1.052 19 T CA -0.638 61.442 62.100 -0.033 0.000 0.996 19 T CB 2.364 71.220 68.868 -0.020 0.000 1.070 19 T HN -0.186 nan 8.240 nan 0.000 0.465 20 V N 1.888 121.764 119.914 -0.063 0.000 2.623 20 V HA 0.787 4.909 4.120 0.003 0.000 0.304 20 V C -0.458 175.610 176.094 -0.043 0.000 1.054 20 V CA -0.663 61.575 62.300 -0.102 0.000 0.882 20 V CB 1.424 33.102 31.823 -0.241 0.000 1.002 20 V HN 1.138 nan 8.190 nan 0.000 0.424 21 E N 2.554 122.781 120.200 0.045 0.000 2.366 21 E HA 0.466 4.818 4.350 0.003 0.000 0.278 21 E C -1.114 175.639 176.600 0.255 0.000 0.923 21 E CA -0.928 55.542 56.400 0.117 0.000 0.761 21 E CB 2.252 31.985 29.700 0.056 0.000 1.231 21 E HN 0.637 nan 8.360 nan 0.000 0.443 22 K N 1.834 122.388 120.400 0.258 0.000 2.401 22 K HA 0.040 4.362 4.320 0.003 0.000 0.278 22 K C -0.253 176.433 176.600 0.144 0.000 1.018 22 K CA 0.006 56.414 56.287 0.201 0.000 0.981 22 K CB 0.267 32.827 32.500 0.099 0.000 0.933 22 K HN 0.460 nan 8.250 nan 0.000 0.477 23 H N 3.553 122.644 119.070 0.036 0.000 2.964 23 H HA -0.023 4.535 4.556 0.004 0.000 0.328 23 H C -1.740 173.593 175.328 0.008 0.000 1.030 23 H CA -0.889 55.172 56.048 0.022 0.000 1.445 23 H CB 0.949 30.713 29.762 0.004 0.000 1.449 23 H HN 0.417 nan 8.280 nan 0.000 0.581 24 P HA -0.170 nan 4.420 nan 0.000 0.216 24 P C -0.309 177.092 177.300 0.169 0.000 1.157 24 P CA 1.777 64.903 63.100 0.043 0.000 0.880 24 P CB 0.268 31.927 31.700 -0.069 0.000 0.791 25 D N -1.761 118.874 120.400 0.392 0.000 2.891 25 D HA 0.492 5.134 4.640 0.003 0.000 0.312 25 D C -0.503 175.835 176.300 0.063 0.000 1.354 25 D CA -0.090 54.030 54.000 0.200 0.000 0.838 25 D CB 0.206 41.094 40.800 0.146 0.000 1.117 25 D HN 0.027 nan 8.370 nan 0.000 0.473 26 A N 0.433 123.272 122.820 0.030 0.000 2.485 26 A HA 0.299 4.621 4.320 0.003 0.000 0.285 26 A C 0.082 177.618 177.584 -0.081 0.000 1.045 26 A CA -0.692 51.251 52.037 -0.157 0.000 0.792 26 A CB 1.251 19.945 19.000 -0.510 0.000 1.307 26 A HN -0.064 nan 8.150 nan 0.000 0.406 27 D N 1.514 121.865 120.400 -0.082 0.000 2.219 27 D HA -0.100 4.542 4.640 0.003 0.000 0.205 27 D C 1.838 178.062 176.300 -0.128 0.000 0.970 27 D CA 2.062 56.011 54.000 -0.085 0.000 0.851 27 D CB 0.248 41.006 40.800 -0.071 0.000 0.943 27 D HN 0.653 nan 8.370 nan 0.000 0.488 28 S N -0.650 114.974 115.700 -0.128 0.000 2.557 28 S HA 0.196 4.668 4.470 0.003 0.000 0.223 28 S C 0.643 175.150 174.600 -0.155 0.000 0.969 28 S CA -0.432 57.686 58.200 -0.137 0.000 0.927 28 S CB 0.090 63.247 63.200 -0.072 0.000 0.806 28 S HN 0.009 nan 8.310 nan 0.000 0.489 29 L N 1.420 122.548 121.223 -0.158 0.000 2.334 29 L HA 0.625 4.967 4.340 0.003 0.000 0.273 29 L C -1.002 175.825 176.870 -0.071 0.000 1.013 29 L CA -1.146 53.640 54.840 -0.090 0.000 0.816 29 L CB 1.093 43.116 42.059 -0.061 0.000 1.278 29 L HN 0.110 nan 8.230 nan 0.000 0.431 30 Y N 0.772 121.127 120.300 0.092 0.000 2.446 30 Y HA 0.550 5.103 4.550 0.004 0.000 0.338 30 Y C -0.132 175.819 175.900 0.085 0.000 1.055 30 Y CA -0.908 57.241 58.100 0.081 0.000 1.101 30 Y CB 2.254 40.747 38.460 0.055 0.000 1.221 30 Y HN 0.088 nan 8.280 nan 0.000 0.460 31 V N 3.453 123.517 119.914 0.249 0.000 2.378 31 V HA 0.445 4.567 4.120 0.003 0.000 0.288 31 V C -0.851 175.290 176.094 0.078 0.000 1.016 31 V CA -0.773 61.602 62.300 0.125 0.000 0.840 31 V CB 1.281 33.126 31.823 0.037 0.000 0.994 31 V HN 0.717 nan 8.190 nan 0.000 0.431 32 E N 3.724 123.955 120.200 0.052 0.000 2.299 32 E HA 0.632 4.984 4.350 0.003 0.000 0.265 32 E C -0.927 175.675 176.600 0.004 0.000 0.911 32 E CA -0.984 55.423 56.400 0.012 0.000 0.789 32 E CB 1.692 31.390 29.700 -0.004 0.000 1.246 32 E HN 0.249 nan 8.360 nan 0.000 0.427 33 K N 1.715 122.110 120.400 -0.008 0.000 2.339 33 K HA 0.502 4.824 4.320 0.003 0.000 0.264 33 K C -0.797 175.796 176.600 -0.011 0.000 0.986 33 K CA -0.256 56.027 56.287 -0.008 0.000 0.866 33 K CB 0.724 33.218 32.500 -0.010 0.000 1.103 33 K HN 0.524 nan 8.250 nan 0.000 0.441 34 I N 1.707 122.273 120.570 -0.007 0.000 2.406 34 I HA 0.122 4.294 4.170 0.003 0.000 0.290 34 I C 0.035 176.150 176.117 -0.004 0.000 0.999 34 I CA -1.002 60.293 61.300 -0.008 0.000 1.124 34 I CB 1.889 39.884 38.000 -0.008 0.000 1.289 34 I HN 0.370 nan 8.210 nan 0.000 0.441 35 D N 5.773 126.170 120.400 -0.005 0.000 2.339 35 D HA 0.071 4.713 4.640 0.003 0.000 0.256 35 D C 0.002 176.304 176.300 0.003 0.000 1.214 35 D CA 0.247 54.246 54.000 -0.001 0.000 0.877 35 D CB 1.789 42.588 40.800 -0.002 0.000 1.111 35 D HN 0.286 nan 8.370 nan 0.000 0.478 36 V N 3.887 123.805 119.914 0.007 0.000 3.121 36 V HA 0.358 4.480 4.120 0.003 0.000 0.344 36 V C 1.315 177.419 176.094 0.017 0.000 1.390 36 V CA 0.725 63.032 62.300 0.013 0.000 1.177 36 V CB -0.334 31.497 31.823 0.013 0.000 1.163 36 V HN 0.911 nan 8.190 nan 0.000 0.484 37 G N 0.500 109.308 108.800 0.014 0.000 2.199 37 G HA2 -0.241 3.721 3.960 0.003 0.000 0.254 37 G HA3 -0.241 3.721 3.960 0.003 0.000 0.254 37 G C 0.179 175.086 174.900 0.010 0.000 0.982 37 G CA 0.503 45.611 45.100 0.015 0.000 0.632 37 G HN 0.586 nan 8.290 nan 0.000 0.529 38 E N -0.186 120.019 120.200 0.008 0.000 2.622 38 E HA 0.632 4.984 4.350 0.003 0.000 0.255 38 E C 1.885 178.487 176.600 0.004 0.000 1.313 38 E CA -0.282 56.121 56.400 0.006 0.000 1.011 38 E CB 0.424 30.127 29.700 0.005 0.000 1.173 38 E HN 0.387 nan 8.360 nan 0.000 0.601 39 A N 0.915 123.736 122.820 0.002 0.000 1.865 39 A HA -0.142 4.180 4.320 0.003 0.000 0.217 39 A C 0.880 178.465 177.584 0.001 0.000 1.191 39 A CA 1.518 53.555 52.037 0.001 0.000 0.623 39 A CB -0.404 18.596 19.000 0.000 0.000 0.826 39 A HN 0.606 nan 8.150 nan 0.000 0.444 40 E N 0.345 120.545 120.200 0.001 0.000 2.227 40 E HA 0.500 4.852 4.350 0.003 0.000 0.268 40 E C -3.171 173.430 176.600 0.000 0.000 0.907 40 E CA -2.753 53.647 56.400 -0.000 0.000 0.786 40 E CB 1.221 30.920 29.700 -0.001 0.000 1.191 40 E HN 0.186 nan 8.360 nan 0.000 0.411 41 P HA 0.216 nan 4.420 nan 0.000 0.275 41 P C -0.478 176.822 177.300 -0.001 0.000 1.228 41 P CA -0.278 62.821 63.100 -0.001 0.000 0.786 41 P CB 1.083 32.781 31.700 -0.003 0.000 0.927 42 R N 0.698 121.198 120.500 0.000 0.000 2.549 42 R HA 0.467 4.809 4.340 0.003 0.000 0.267 42 R C 0.188 176.489 176.300 0.001 0.000 1.045 42 R CA -0.515 55.585 56.100 0.001 0.000 1.115 42 R CB 0.454 30.755 30.300 0.002 0.000 1.121 42 R HN 0.411 nan 8.270 nan 0.000 0.543 43 T N 1.314 115.870 114.554 0.003 0.000 2.799 43 T HA 0.357 4.709 4.350 0.003 0.000 0.286 43 T C -0.485 174.222 174.700 0.012 0.000 0.973 43 T CA -0.471 61.633 62.100 0.006 0.000 1.035 43 T CB 1.184 70.055 68.868 0.004 0.000 0.932 43 T HN 0.136 nan 8.240 nan 0.000 0.469 44 V N 3.990 123.916 119.914 0.020 0.000 2.577 44 V HA 0.406 4.528 4.120 0.003 0.000 0.303 44 V C -0.403 175.723 176.094 0.053 0.000 1.042 44 V CA -0.831 61.484 62.300 0.026 0.000 0.872 44 V CB 2.179 34.011 31.823 0.015 0.000 0.998 44 V HN 0.701 nan 8.190 nan 0.000 0.423 45 V N 3.917 123.869 119.914 0.063 0.000 2.370 45 V HA 0.573 4.695 4.120 0.003 0.000 0.279 45 V C 0.108 176.252 176.094 0.082 0.000 1.029 45 V CA -0.100 62.261 62.300 0.102 0.000 0.870 45 V CB 1.649 33.544 31.823 0.120 0.000 0.984 45 V HN 0.920 nan 8.190 nan 0.000 0.451 46 S N 2.841 118.613 115.700 0.119 0.000 2.521 46 S HA 0.562 5.034 4.470 0.003 0.000 0.295 46 S C 0.527 175.197 174.600 0.115 0.000 1.098 46 S CA -0.480 57.783 58.200 0.106 0.000 0.999 46 S CB 1.882 65.156 63.200 0.124 0.000 1.034 46 S HN 0.978 nan 8.310 nan 0.000 0.483 47 G N 1.707 110.552 108.800 0.076 0.000 3.343 47 G HA2 0.430 4.392 3.960 0.003 0.000 0.264 47 G HA3 0.430 4.392 3.960 0.003 0.000 0.264 47 G C 0.140 175.152 174.900 0.187 0.000 0.884 47 G CA -0.181 44.971 45.100 0.087 0.000 1.916 47 G HN 0.698 nan 8.290 nan 0.000 0.618 48 L N 1.328 122.676 121.223 0.208 0.000 2.966 48 L HA 0.103 4.445 4.340 0.003 0.000 0.262 48 L C 2.155 179.187 176.870 0.270 0.000 1.165 48 L CA -0.149 54.902 54.840 0.352 0.000 0.978 48 L CB 0.542 42.809 42.059 0.346 0.000 1.337 48 L HN 0.226 nan 8.230 nan 0.000 0.563 49 V N 0.315 120.112 119.914 -0.194 0.000 2.278 49 V HA -0.342 3.780 4.120 0.003 0.000 0.251 49 V C 1.915 177.936 176.094 -0.122 0.000 1.062 49 V CA 2.018 64.037 62.300 -0.469 0.000 1.038 49 V CB -0.414 31.051 31.823 -0.596 0.000 0.646 49 V HN 0.557 nan 8.190 nan 0.000 0.447 50 Q N -1.980 117.723 119.800 -0.161 0.000 2.322 50 Q HA 0.165 4.507 4.340 0.003 0.000 0.203 50 Q C 1.235 176.973 176.000 -0.436 0.000 0.923 50 Q CA 0.423 56.048 55.803 -0.295 0.000 0.949 50 Q CB 0.227 28.726 28.738 -0.399 0.000 1.039 50 Q HN 0.669 nan 8.270 nan 0.000 0.496 51 F N -1.654 118.311 119.950 0.026 0.000 2.577 51 F HA 0.178 4.705 4.527 0.000 0.000 0.276 51 F C 0.391 176.228 175.800 0.061 0.000 1.032 51 F CA -0.131 57.893 58.000 0.039 0.000 1.297 51 F CB 1.041 40.063 39.000 0.038 0.000 1.061 51 F HN -0.290 nan 8.300 nan 0.000 0.680 52 V N 2.270 122.363 119.914 0.298 0.000 2.709 52 V HA 0.382 4.504 4.120 0.003 0.000 0.308 52 V C -2.372 173.854 176.094 0.221 0.000 1.062 52 V CA -2.004 60.423 62.300 0.211 0.000 0.901 52 V CB 1.978 33.906 31.823 0.174 0.000 1.003 52 V HN -0.148 nan 8.190 nan 0.000 0.425 53 P HA 0.145 nan 4.420 nan 0.000 0.271 53 P C 0.441 177.777 177.300 0.060 0.000 1.218 53 P CA -0.249 62.925 63.100 0.123 0.000 0.780 53 P CB 1.398 33.139 31.700 0.068 0.000 0.901 54 K N 2.396 122.828 120.400 0.053 0.000 2.127 54 K HA -0.219 4.103 4.320 0.003 0.000 0.208 54 K C 1.783 178.311 176.600 -0.119 0.000 1.047 54 K CA 2.250 58.452 56.287 -0.141 0.000 0.927 54 K CB -0.065 32.412 32.500 -0.039 0.000 0.716 54 K HN 0.578 nan 8.250 nan 0.000 0.450 55 E N -0.281 119.892 120.200 -0.044 0.000 2.347 55 E HA -0.160 4.192 4.350 0.003 0.000 0.196 55 E C 0.841 177.419 176.600 -0.038 0.000 1.008 55 E CA 0.968 57.346 56.400 -0.037 0.000 0.852 55 E CB 0.068 29.760 29.700 -0.013 0.000 0.783 55 E HN 0.430 nan 8.360 nan 0.000 0.505 56 E N 0.305 120.483 120.200 -0.036 0.000 2.474 56 E HA 0.135 4.487 4.350 0.003 0.000 0.195 56 E C 1.455 178.027 176.600 -0.047 0.000 1.039 56 E CA -0.033 56.351 56.400 -0.027 0.000 0.881 56 E CB 0.364 30.064 29.700 -0.001 0.000 0.970 56 E HN 0.359 nan 8.360 nan 0.000 0.486 57 L N 0.086 121.254 121.223 -0.092 0.000 2.537 57 L HA 0.108 4.450 4.340 0.003 0.000 0.224 57 L C 0.899 177.707 176.870 -0.103 0.000 1.065 57 L CA -0.022 54.749 54.840 -0.116 0.000 0.860 57 L CB 0.441 42.368 42.059 -0.220 0.000 1.086 57 L HN 0.004 nan 8.230 nan 0.000 0.482 58 Q N 1.518 121.259 119.800 -0.098 0.000 2.255 58 Q HA -0.055 4.287 4.340 0.003 0.000 0.280 58 Q C -0.153 175.817 176.000 -0.049 0.000 1.068 58 Q CA 0.807 56.566 55.803 -0.073 0.000 0.911 58 Q CB 0.566 29.267 28.738 -0.061 0.000 1.157 58 Q HN 0.238 nan 8.270 nan 0.000 0.380 59 D N 1.023 121.397 120.400 -0.042 0.000 3.077 59 D HA -0.228 4.414 4.640 0.003 0.000 0.217 59 D C 0.160 176.443 176.300 -0.028 0.000 1.162 59 D CA 0.927 54.909 54.000 -0.030 0.000 0.943 59 D CB -0.550 40.236 40.800 -0.024 0.000 1.122 59 D HN 0.545 nan 8.370 nan 0.000 0.413 60 R N 0.607 121.086 120.500 -0.035 0.000 2.441 60 R HA 0.447 4.789 4.340 0.003 0.000 0.284 60 R C 0.215 176.499 176.300 -0.027 0.000 1.070 60 R CA -0.417 55.664 56.100 -0.031 0.000 1.047 60 R CB 0.573 30.850 30.300 -0.037 0.000 1.016 60 R HN 0.036 nan 8.270 nan 0.000 0.477 61 L N 5.556 126.765 121.223 -0.023 0.000 2.290 61 L HA 0.321 4.663 4.340 0.003 0.000 0.284 61 L C -0.101 176.753 176.870 -0.027 0.000 1.078 61 L CA -0.520 54.308 54.840 -0.021 0.000 0.815 61 L CB 1.271 43.319 42.059 -0.017 0.000 1.162 61 L HN 0.504 nan 8.230 nan 0.000 0.435 62 V N 1.372 121.270 119.914 -0.027 0.000 3.141 62 V HA 0.632 4.754 4.120 0.003 0.000 0.312 62 V C -0.457 175.615 176.094 -0.037 0.000 1.157 62 V CA -0.848 61.431 62.300 -0.035 0.000 1.041 62 V CB 2.206 34.009 31.823 -0.033 0.000 1.071 62 V HN 0.299 nan 8.190 nan 0.000 0.441 63 V N 1.746 121.627 119.914 -0.055 0.000 2.347 63 V HA 0.595 4.717 4.120 0.003 0.000 0.280 63 V C -0.222 175.840 176.094 -0.055 0.000 1.021 63 V CA -0.358 61.904 62.300 -0.065 0.000 0.847 63 V CB 1.109 32.860 31.823 -0.120 0.000 0.990 63 V HN 0.738 nan 8.190 nan 0.000 0.444 64 V N 5.844 125.742 119.914 -0.026 0.000 2.448 64 V HA 0.432 4.554 4.120 0.003 0.000 0.295 64 V C -0.277 175.818 176.094 0.003 0.000 1.025 64 V CA -0.777 61.513 62.300 -0.016 0.000 0.859 64 V CB 1.837 33.657 31.823 -0.006 0.000 0.988 64 V HN 0.678 nan 8.190 nan 0.000 0.431 65 L N 4.643 125.862 121.223 -0.006 0.000 2.315 65 L HA 0.332 4.674 4.340 0.003 0.000 0.283 65 L C 0.612 177.488 176.870 0.009 0.000 1.089 65 L CA 0.588 55.438 54.840 0.017 0.000 0.833 65 L CB 0.546 42.598 42.059 -0.012 0.000 1.170 65 L HN 0.867 nan 8.230 nan 0.000 0.442 66 C N 2.756 122.075 119.300 0.032 0.000 3.019 66 C HA 0.199 4.661 4.460 0.003 0.000 0.295 66 C C 1.435 176.438 174.990 0.021 0.000 1.256 66 C CA 0.054 59.086 59.018 0.023 0.000 1.706 66 C CB -0.755 27.005 27.740 0.032 0.000 2.153 66 C HN 0.929 nan 8.230 nan 0.000 0.618 67 N N 1.303 120.022 118.700 0.032 0.000 2.455 67 N HA 0.181 4.923 4.740 0.003 0.000 0.258 67 N C -0.451 175.070 175.510 0.018 0.000 1.158 67 N CA 0.179 53.245 53.050 0.028 0.000 0.893 67 N CB -0.302 38.209 38.487 0.040 0.000 1.173 67 N HN 0.440 nan 8.380 nan 0.000 0.503 68 L N 0.166 121.389 121.223 -0.000 0.000 2.343 68 L HA 0.304 4.646 4.340 0.003 0.000 0.275 68 L C 0.800 177.664 176.870 -0.012 0.000 1.056 68 L CA -0.923 53.907 54.840 -0.017 0.000 0.804 68 L CB 1.471 43.496 42.059 -0.055 0.000 1.203 68 L HN 0.112 nan 8.230 nan 0.000 0.440 69 K N 3.720 124.114 120.400 -0.010 0.000 2.412 69 K HA 0.180 4.502 4.320 0.003 0.000 0.284 69 K C -2.233 174.361 176.600 -0.010 0.000 1.046 69 K CA -1.278 55.006 56.287 -0.006 0.000 0.999 69 K CB 0.591 33.089 32.500 -0.003 0.000 0.941 69 K HN 0.206 nan 8.250 nan 0.000 0.474 70 P HA -0.107 nan 4.420 nan 0.000 0.266 70 P C -1.469 175.829 177.300 -0.003 0.000 1.193 70 P CA 0.318 63.416 63.100 -0.004 0.000 0.770 70 P CB 0.458 32.158 31.700 -0.000 0.000 0.836 71 Q N -0.186 119.613 119.800 -0.002 0.000 2.353 71 Q HA 0.450 4.792 4.340 0.003 0.000 0.275 71 Q C -1.399 174.608 176.000 0.011 0.000 1.029 71 Q CA -1.194 54.610 55.803 0.002 0.000 0.848 71 Q CB 1.652 30.387 28.738 -0.005 0.000 1.390 71 Q HN 0.137 nan 8.270 nan 0.000 0.401 72 K N 2.428 122.837 120.400 0.016 0.000 2.297 72 K HA 0.358 4.680 4.320 0.003 0.000 0.286 72 K C -0.637 175.984 176.600 0.035 0.000 1.053 72 K CA 0.286 56.591 56.287 0.031 0.000 0.940 72 K CB 0.749 33.267 32.500 0.030 0.000 1.019 72 K HN 0.528 nan 8.250 nan 0.000 0.475 73 M N 3.352 122.987 119.600 0.059 0.000 2.044 73 M HA 0.249 4.731 4.480 0.003 0.000 0.333 73 M C -0.360 175.982 176.300 0.071 0.000 1.004 73 M CA -0.569 54.755 55.300 0.041 0.000 0.954 73 M CB 1.430 34.050 32.600 0.034 0.000 1.468 73 M HN 0.465 nan 8.290 nan 0.000 0.414 74 R N 1.712 122.215 120.500 0.004 0.000 3.525 74 R HA -0.197 4.145 4.340 0.003 0.000 0.276 74 R C 0.722 177.130 176.300 0.182 0.000 1.116 74 R CA 1.170 57.266 56.100 -0.007 0.000 0.745 74 R CB -2.640 27.449 30.300 -0.352 0.000 1.185 74 R HN 1.236 nan 8.270 nan 0.000 0.454 75 G N -3.090 105.786 108.800 0.127 0.000 2.258 75 G HA2 -0.309 3.653 3.960 0.003 0.000 0.233 75 G HA3 -0.309 3.653 3.960 0.003 0.000 0.233 75 G C 0.113 175.066 174.900 0.088 0.000 1.006 75 G CA -0.186 44.977 45.100 0.105 0.000 0.620 75 G HN 0.386 nan 8.290 nan 0.000 0.511 76 V N 1.702 121.704 119.914 0.146 0.000 2.439 76 V HA 0.532 4.654 4.120 0.003 0.000 0.282 76 V C 0.491 176.625 176.094 0.067 0.000 1.039 76 V CA -0.503 61.838 62.300 0.068 0.000 0.913 76 V CB 1.765 33.603 31.823 0.024 0.000 0.983 76 V HN 0.417 nan 8.190 nan 0.000 0.460 77 E N 2.947 123.166 120.200 0.032 0.000 2.223 77 E HA 0.273 4.625 4.350 0.003 0.000 0.282 77 E C -0.423 176.192 176.600 0.024 0.000 1.046 77 E CA -0.132 56.283 56.400 0.025 0.000 0.857 77 E CB 0.967 30.675 29.700 0.014 0.000 1.055 77 E HN 0.660 nan 8.360 nan 0.000 0.409 78 S N 3.475 119.189 115.700 0.024 0.000 2.480 78 S HA 0.144 4.616 4.470 0.003 0.000 0.286 78 S C 0.041 174.645 174.600 0.005 0.000 1.180 78 S CA -0.478 57.733 58.200 0.018 0.000 1.075 78 S CB 0.973 64.185 63.200 0.019 0.000 0.996 78 S HN 0.608 nan 8.310 nan 0.000 0.487 79 Q N 2.809 122.611 119.800 0.004 0.000 2.211 79 Q HA 0.412 4.754 4.340 0.003 0.000 0.231 79 Q C 0.489 176.487 176.000 -0.004 0.000 0.865 79 Q CA -0.410 55.393 55.803 -0.000 0.000 0.997 79 Q CB 0.805 29.544 28.738 0.002 0.000 1.101 79 Q HN 0.807 nan 8.270 nan 0.000 0.468 80 G N 0.322 109.116 108.800 -0.011 0.000 2.321 80 G HA2 0.372 4.334 3.960 0.003 0.000 0.298 80 G HA3 0.372 4.334 3.960 0.003 0.000 0.298 80 G C -1.813 173.070 174.900 -0.029 0.000 1.385 80 G CA -0.833 44.256 45.100 -0.019 0.000 0.856 80 G HN -0.046 nan 8.290 nan 0.000 0.584 81 M N 0.683 120.257 119.600 -0.044 0.000 2.324 81 M HA 0.423 4.904 4.480 0.003 0.000 0.288 81 M C -0.354 175.915 176.300 -0.051 0.000 1.097 81 M CA -0.548 54.718 55.300 -0.057 0.000 0.928 81 M CB 1.628 34.164 32.600 -0.107 0.000 1.648 81 M HN 0.475 nan 8.290 nan 0.000 0.460 82 L N 3.334 124.534 121.223 -0.039 0.000 2.416 82 L HA 0.364 4.706 4.340 0.003 0.000 0.272 82 L C -0.179 176.657 176.870 -0.055 0.000 1.161 82 L CA -0.385 54.431 54.840 -0.041 0.000 0.845 82 L CB 0.314 42.356 42.059 -0.027 0.000 1.119 82 L HN 0.545 nan 8.230 nan 0.000 0.464 83 L N 2.960 124.141 121.223 -0.071 0.000 2.276 83 L HA 0.354 4.696 4.340 0.003 0.000 0.286 83 L C -0.390 176.422 176.870 -0.098 0.000 1.061 83 L CA -0.197 54.592 54.840 -0.085 0.000 0.807 83 L CB 1.267 43.234 42.059 -0.154 0.000 1.177 83 L HN 0.707 nan 8.230 nan 0.000 0.429 84 C N 2.106 121.357 119.300 -0.081 0.000 2.848 84 C HA 0.853 5.315 4.460 0.003 0.000 0.317 84 C C 0.380 175.317 174.990 -0.087 0.000 1.260 84 C CA -0.887 58.076 59.018 -0.092 0.000 1.656 84 C CB 1.695 29.372 27.740 -0.104 0.000 2.174 84 C HN 0.851 nan 8.230 nan 0.000 0.479 85 A N 1.423 124.189 122.820 -0.089 0.000 2.312 85 A HA 0.885 5.207 4.320 0.003 0.000 0.326 85 A C -0.206 177.332 177.584 -0.076 0.000 1.172 85 A CA -0.154 51.841 52.037 -0.070 0.000 0.821 85 A CB 0.594 19.558 19.000 -0.061 0.000 1.166 85 A HN 1.384 nan 8.150 nan 0.000 0.493 86 S N 0.817 116.487 115.700 -0.051 0.000 2.533 86 S HA 0.757 5.229 4.470 0.003 0.000 0.271 86 S C -1.050 173.538 174.600 -0.020 0.000 1.143 86 S CA -0.521 57.643 58.200 -0.061 0.000 0.891 86 S CB 0.894 64.044 63.200 -0.083 0.000 1.105 86 S HN 0.617 nan 8.310 nan 0.000 0.468 87 I N 1.591 122.154 120.570 -0.011 0.000 2.533 87 I HA 0.385 4.557 4.170 0.003 0.000 0.290 87 I C -0.787 175.344 176.117 0.022 0.000 1.056 87 I CA -0.608 60.697 61.300 0.010 0.000 1.057 87 I CB 2.121 40.129 38.000 0.014 0.000 1.240 87 I HN 0.603 nan 8.210 nan 0.000 0.423 88 E N 4.729 124.945 120.200 0.025 0.000 2.194 88 E HA 0.524 4.876 4.350 0.003 0.000 0.284 88 E C 0.069 176.689 176.600 0.033 0.000 1.035 88 E CA -0.064 56.356 56.400 0.034 0.000 0.836 88 E CB 1.963 31.681 29.700 0.030 0.000 1.070 88 E HN 0.862 nan 8.360 nan 0.000 0.401 89 G N 1.600 110.425 108.800 0.041 0.000 3.107 89 G HA2 0.285 4.247 3.960 0.003 0.000 0.233 89 G HA3 0.285 4.247 3.960 0.003 0.000 0.233 89 G C 0.792 175.712 174.900 0.034 0.000 1.168 89 G CA -0.614 44.506 45.100 0.034 0.000 0.801 89 G HN 0.440 nan 8.290 nan 0.000 0.605 90 I N 0.742 121.329 120.570 0.029 0.000 2.454 90 I HA -0.009 4.163 4.170 0.003 0.000 0.254 90 I C 0.163 176.298 176.117 0.029 0.000 1.156 90 I CA 0.959 62.273 61.300 0.024 0.000 1.433 90 I CB -0.115 37.895 38.000 0.018 0.000 1.082 90 I HN 0.134 nan 8.210 nan 0.000 0.432 91 N N 0.378 119.103 118.700 0.042 0.000 2.277 91 N HA 0.344 5.085 4.740 0.003 0.000 0.286 91 N C -0.757 174.813 175.510 0.099 0.000 1.140 91 N CA -0.676 52.407 53.050 0.055 0.000 0.799 91 N CB 1.825 40.333 38.487 0.036 0.000 1.596 91 N HN -0.021 nan 8.380 nan 0.000 0.473 92 R N 0.853 121.447 120.500 0.158 0.000 2.734 92 R HA 0.154 4.496 4.340 0.003 0.000 0.266 92 R C -0.080 176.403 176.300 0.304 0.000 1.044 92 R CA 0.248 56.480 56.100 0.221 0.000 1.128 92 R CB 0.509 30.999 30.300 0.318 0.000 1.010 92 R HN 0.424 nan 8.270 nan 0.000 0.461 93 Q N 1.038 120.937 119.800 0.164 0.000 2.304 93 Q HA 0.435 4.777 4.340 0.003 0.000 0.270 93 Q C -1.471 174.491 176.000 -0.062 0.000 1.035 93 Q CA -0.645 55.232 55.803 0.124 0.000 0.781 93 Q CB 2.731 31.513 28.738 0.073 0.000 1.261 93 Q HN 0.268 nan 8.270 nan 0.000 0.444 94 V N 2.037 121.850 119.914 -0.168 0.000 2.760 94 V HA 0.482 4.604 4.120 0.003 0.000 0.309 94 V C -0.862 175.143 176.094 -0.150 0.000 1.077 94 V CA -0.758 61.343 62.300 -0.332 0.000 0.910 94 V CB 2.321 33.623 31.823 -0.868 0.000 1.008 94 V HN 0.744 nan 8.190 nan 0.000 0.424 95 E N 4.902 125.035 120.200 -0.112 0.000 2.275 95 E HA 0.422 4.774 4.350 0.003 0.000 0.270 95 E C -2.868 173.691 176.600 -0.069 0.000 0.882 95 E CA -1.859 54.507 56.400 -0.056 0.000 0.758 95 E CB 3.303 32.984 29.700 -0.033 0.000 1.195 95 E HN 0.443 nan 8.360 nan 0.000 0.419 96 P HA 0.081 nan 4.420 nan 0.000 0.275 96 P C -0.255 177.005 177.300 -0.067 0.000 1.228 96 P CA -0.182 62.883 63.100 -0.058 0.000 0.786 96 P CB 0.938 32.615 31.700 -0.038 0.000 0.927 97 L N 2.333 123.503 121.223 -0.089 0.000 2.439 97 L HA 0.198 4.540 4.340 0.003 0.000 0.269 97 L C 0.732 177.553 176.870 -0.082 0.000 1.179 97 L CA 0.283 55.060 54.840 -0.104 0.000 0.828 97 L CB 0.010 41.971 42.059 -0.164 0.000 1.106 97 L HN 0.272 nan 8.230 nan 0.000 0.467 98 D N 2.552 122.909 120.400 -0.072 0.000 2.308 98 D HA 0.379 5.021 4.640 0.003 0.000 0.242 98 D C -2.388 173.878 176.300 -0.056 0.000 1.059 98 D CA -1.303 52.664 54.000 -0.055 0.000 0.830 98 D CB 1.927 42.703 40.800 -0.040 0.000 1.161 98 D HN 0.164 nan 8.370 nan 0.000 0.494 99 P HA 0.199 nan 4.420 nan 0.000 0.274 99 P C -2.383 174.896 177.300 -0.035 0.000 1.246 99 P CA -1.094 61.979 63.100 -0.045 0.000 0.795 99 P CB -0.039 31.642 31.700 -0.032 0.000 1.006 100 P HA 0.031 nan 4.420 nan 0.000 0.269 100 P C -0.634 176.656 177.300 -0.016 0.000 1.215 100 P CA 0.015 63.100 63.100 -0.026 0.000 0.780 100 P CB 0.264 31.947 31.700 -0.027 0.000 0.898 101 A N 1.754 124.566 122.820 -0.012 0.000 2.546 101 A HA 0.394 4.716 4.320 0.003 0.000 0.243 101 A C 1.453 179.035 177.584 -0.003 0.000 1.063 101 A CA 0.734 52.766 52.037 -0.008 0.000 0.757 101 A CB -1.459 17.537 19.000 -0.006 0.000 0.991 101 A HN 0.943 nan 8.150 nan 0.000 0.503 102 G N 1.625 110.424 108.800 -0.002 0.000 2.132 102 G HA2 -0.119 3.843 3.960 0.003 0.000 0.234 102 G HA3 -0.119 3.843 3.960 0.003 0.000 0.234 102 G C 0.387 175.290 174.900 0.006 0.000 0.989 102 G CA 0.601 45.702 45.100 0.002 0.000 0.676 102 G HN 2.063 nan 8.290 nan 0.000 0.522 103 S N -0.574 115.128 115.700 0.003 0.000 2.632 103 S HA 0.886 5.358 4.470 0.003 0.000 0.271 103 S C 0.277 174.883 174.600 0.010 0.000 1.260 103 S CA 0.350 58.555 58.200 0.009 0.000 1.010 103 S CB 2.450 65.652 63.200 0.004 0.000 0.965 103 S HN 1.911 nan 8.310 nan 0.000 0.534 104 A N 1.489 124.320 122.820 0.018 0.000 2.380 104 A HA 0.826 5.148 4.320 0.003 0.000 0.315 104 A C -3.034 174.563 177.584 0.022 0.000 1.101 104 A CA -2.467 49.580 52.037 0.017 0.000 0.771 104 A CB 0.443 19.454 19.000 0.019 0.000 1.287 104 A HN 0.631 nan 8.150 nan 0.000 0.436 105 P HA 0.225 nan 4.420 nan 0.000 0.261 105 P C 1.085 178.402 177.300 0.028 0.000 1.173 105 P CA 2.362 65.472 63.100 0.018 0.000 0.760 105 P CB 0.553 32.260 31.700 0.011 0.000 0.783 106 G N 1.969 110.790 108.800 0.036 0.000 2.268 106 G HA2 -0.261 3.701 3.960 0.003 0.000 0.240 106 G HA3 -0.261 3.701 3.960 0.003 0.000 0.240 106 G C 0.177 175.122 174.900 0.075 0.000 1.010 106 G CA -0.284 44.844 45.100 0.047 0.000 0.618 106 G HN 0.550 nan 8.290 nan 0.000 0.516 107 E N 1.144 121.392 120.200 0.080 0.000 2.529 107 E HA 0.172 4.524 4.350 0.003 0.000 0.259 107 E C 0.583 177.297 176.600 0.189 0.000 0.966 107 E CA -0.129 56.343 56.400 0.120 0.000 0.937 107 E CB 0.106 29.860 29.700 0.090 0.000 0.923 107 E HN 0.503 nan 8.360 nan 0.000 0.468 108 H N 3.162 122.309 119.070 0.127 0.000 3.046 108 H HA 0.074 4.632 4.556 0.003 0.000 0.303 108 H C -0.822 174.669 175.328 0.272 0.000 1.002 108 H CA -0.530 55.637 56.048 0.197 0.000 1.460 108 H CB 0.401 30.292 29.762 0.215 0.000 1.493 108 H HN 0.117 nan 8.280 nan 0.000 0.559 109 V N 8.177 128.174 119.914 0.140 0.000 2.370 109 V HA 0.247 4.369 4.120 0.003 0.000 0.283 109 V C -0.427 175.635 176.094 -0.052 0.000 1.023 109 V CA -0.297 61.984 62.300 -0.032 0.000 0.857 109 V CB 0.462 32.304 31.823 0.030 0.000 0.985 109 V HN 0.618 nan 8.190 nan 0.000 0.443 110 F N 3.125 122.955 119.950 -0.200 0.000 2.715 110 F HA 0.878 5.407 4.527 0.004 0.000 0.318 110 F C -0.855 174.833 175.800 -0.187 0.000 1.141 110 F CA -1.467 56.408 58.000 -0.208 0.000 0.950 110 F CB 1.350 40.113 39.000 -0.395 0.000 1.374 110 F HN 0.125 nan 8.300 nan 0.000 0.477 111 V N 1.644 121.504 119.914 -0.090 0.000 2.439 111 V HA 0.286 4.407 4.120 0.003 0.000 0.282 111 V C 0.200 176.407 176.094 0.189 0.000 1.039 111 V CA -1.096 61.046 62.300 -0.263 0.000 0.913 111 V CB 1.217 32.777 31.823 -0.437 0.000 0.983 111 V HN 0.803 nan 8.190 nan 0.000 0.460 112 K N 2.872 123.344 120.400 0.120 0.000 2.504 112 K HA 0.213 4.535 4.320 0.003 0.000 0.278 112 K C 1.229 177.947 176.600 0.197 0.000 1.025 112 K CA 1.284 57.700 56.287 0.214 0.000 1.093 112 K CB -0.125 32.442 32.500 0.113 0.000 0.873 112 K HN 1.139 nan 8.250 nan 0.000 0.483 113 G N 3.613 112.467 108.800 0.091 0.000 2.217 113 G HA2 -0.271 3.691 3.960 0.003 0.000 0.246 113 G HA3 -0.271 3.691 3.960 0.003 0.000 0.246 113 G C -0.092 174.527 174.900 -0.468 0.000 0.990 113 G CA 0.261 45.258 45.100 -0.171 0.000 0.627 113 G HN 0.668 nan 8.290 nan 0.000 0.522 114 Y N 0.348 120.664 120.300 0.027 0.000 2.629 114 Y HA 0.450 5.002 4.550 0.004 0.000 0.282 114 Y C 1.401 177.273 175.900 -0.045 0.000 0.994 114 Y CA 0.151 58.236 58.100 -0.024 0.000 1.126 114 Y CB 0.589 39.003 38.460 -0.077 0.000 1.187 114 Y HN 0.393 nan 8.280 nan 0.000 0.600 115 E N 0.531 120.654 120.200 -0.128 0.000 2.170 115 E HA -0.105 4.247 4.350 0.003 0.000 0.191 115 E C 1.115 177.634 176.600 -0.134 0.000 0.981 115 E CA 0.952 57.081 56.400 -0.451 0.000 0.830 115 E CB 0.447 29.461 29.700 -1.143 0.000 0.775 115 E HN 0.230 nan 8.360 nan 0.000 0.470 116 K N 0.462 120.799 120.400 -0.105 0.000 2.305 116 K HA 0.140 4.462 4.320 0.003 0.000 0.199 116 K C 0.802 177.392 176.600 -0.016 0.000 1.047 116 K CA 0.599 56.847 56.287 -0.065 0.000 0.976 116 K CB -0.131 32.324 32.500 -0.076 0.000 0.765 116 K HN 0.111 nan 8.250 nan 0.000 0.474 117 G N 1.315 110.131 108.800 0.026 0.000 2.391 117 G HA2 -0.056 3.906 3.960 0.003 0.000 0.234 117 G HA3 -0.056 3.906 3.960 0.003 0.000 0.234 117 G C -0.678 174.245 174.900 0.037 0.000 1.284 117 G CA -0.230 44.898 45.100 0.046 0.000 0.873 117 G HN 0.203 nan 8.290 nan 0.000 0.549 118 Q N 1.947 121.758 119.800 0.018 0.000 2.261 118 Q HA 0.228 4.570 4.340 0.003 0.000 0.252 118 Q C -1.983 174.031 176.000 0.023 0.000 0.915 118 Q CA -1.342 54.465 55.803 0.006 0.000 0.915 118 Q CB 1.366 30.101 28.738 -0.005 0.000 1.204 118 Q HN 0.366 nan 8.270 nan 0.000 0.421 119 P HA 0.036 nan 4.420 nan 0.000 0.274 119 P C -1.183 176.134 177.300 0.028 0.000 1.246 119 P CA -0.378 62.746 63.100 0.041 0.000 0.795 119 P CB 0.572 32.304 31.700 0.052 0.000 1.006 120 D N 0.257 120.677 120.400 0.033 0.000 2.389 120 D HA -0.014 4.627 4.640 0.003 0.000 0.247 120 D C 1.299 177.613 176.300 0.023 0.000 1.128 120 D CA 0.086 54.102 54.000 0.026 0.000 0.884 120 D CB 0.303 41.121 40.800 0.030 0.000 1.194 120 D HN 0.448 nan 8.370 nan 0.000 0.441 121 E N 1.552 121.761 120.200 0.016 0.000 2.114 121 E HA -0.226 4.126 4.350 0.003 0.000 0.199 121 E C 0.020 176.628 176.600 0.014 0.000 1.008 121 E CA 1.254 57.661 56.400 0.012 0.000 0.810 121 E CB 0.338 30.044 29.700 0.009 0.000 0.739 121 E HN 0.540 nan 8.360 nan 0.000 0.456 122 E N -0.630 119.580 120.200 0.017 0.000 2.343 122 E HA 0.181 4.533 4.350 0.003 0.000 0.286 122 E C -1.435 175.177 176.600 0.021 0.000 0.915 122 E CA -0.402 56.009 56.400 0.017 0.000 0.784 122 E CB 0.988 30.695 29.700 0.011 0.000 1.251 122 E HN 0.059 nan 8.360 nan 0.000 0.407 123 L N 3.977 125.215 121.223 0.026 0.000 2.410 123 L HA 0.251 4.593 4.340 0.003 0.000 0.273 123 L C 0.251 177.136 176.870 0.026 0.000 1.144 123 L CA 0.171 55.031 54.840 0.034 0.000 0.863 123 L CB 0.276 42.365 42.059 0.050 0.000 1.140 123 L HN 0.296 nan 8.230 nan 0.000 0.463 124 K N 4.942 125.359 120.400 0.027 0.000 2.276 124 K HA 0.203 4.525 4.320 0.003 0.000 0.285 124 K C -1.665 174.951 176.600 0.027 0.000 1.062 124 K CA -1.575 54.725 56.287 0.022 0.000 0.918 124 K CB 1.184 33.696 32.500 0.019 0.000 1.055 124 K HN 0.247 nan 8.250 nan 0.000 0.477 125 P HA -0.230 nan 4.420 nan 0.000 0.216 125 P C 0.499 177.816 177.300 0.027 0.000 1.157 125 P CA 1.425 64.540 63.100 0.024 0.000 0.880 125 P CB 0.264 31.973 31.700 0.015 0.000 0.791 126 K N -0.561 119.852 120.400 0.021 0.000 2.113 126 K HA -0.183 4.139 4.320 0.003 0.000 0.208 126 K C 1.887 178.500 176.600 0.021 0.000 1.047 126 K CA 1.477 57.775 56.287 0.019 0.000 0.928 126 K CB -0.256 32.253 32.500 0.015 0.000 0.716 126 K HN -0.027 nan 8.250 nan 0.000 0.446 127 K N 0.886 121.300 120.400 0.024 0.000 2.432 127 K HA 0.046 4.368 4.320 0.003 0.000 0.196 127 K C -0.188 176.430 176.600 0.029 0.000 1.038 127 K CA 0.485 56.786 56.287 0.024 0.000 0.986 127 K CB 0.093 32.607 32.500 0.023 0.000 0.782 127 K HN 0.052 nan 8.250 nan 0.000 0.485 128 K N -0.181 120.244 120.400 0.042 0.000 3.078 128 K HA -0.205 4.116 4.320 0.003 0.000 0.261 128 K C 0.613 177.246 176.600 0.056 0.000 0.947 128 K CA 0.326 56.648 56.287 0.059 0.000 0.702 128 K CB -1.965 30.561 32.500 0.044 0.000 1.318 128 K HN -0.061 nan 8.250 nan 0.000 0.473 129 V N -0.134 119.817 119.914 0.062 0.000 2.332 129 V HA -0.281 3.841 4.120 0.003 0.000 0.248 129 V C 1.806 177.921 176.094 0.034 0.000 1.055 129 V CA 2.292 64.615 62.300 0.037 0.000 1.038 129 V CB -0.478 31.370 31.823 0.043 0.000 0.651 129 V HN 0.536 nan 8.190 nan 0.000 0.450 130 F N 2.043 121.981 119.950 -0.019 0.000 2.069 130 F HA -0.218 4.310 4.527 0.002 0.000 0.298 130 F C 2.654 178.409 175.800 -0.075 0.000 1.113 130 F CA 2.142 60.132 58.000 -0.016 0.000 1.214 130 F CB -0.285 38.734 39.000 0.031 0.000 0.978 130 F HN 0.300 nan 8.300 nan 0.000 0.474 131 E N 0.678 120.902 120.200 0.040 0.000 2.204 131 E HA -0.215 4.137 4.350 0.003 0.000 0.195 131 E C 1.889 178.376 176.600 -0.190 0.000 0.990 131 E CA 1.312 57.663 56.400 -0.082 0.000 0.821 131 E CB -0.741 29.002 29.700 0.072 0.000 0.750 131 E HN 0.513 nan 8.360 nan 0.000 0.477 132 K N 0.485 120.800 120.400 -0.143 0.000 2.155 132 K HA 0.080 4.402 4.320 0.003 0.000 0.203 132 K C 2.355 178.848 176.600 -0.180 0.000 1.052 132 K CA 0.571 56.786 56.287 -0.121 0.000 0.948 132 K CB 0.004 32.471 32.500 -0.055 0.000 0.728 132 K HN 0.095 nan 8.250 nan 0.000 0.448 133 L N 0.784 121.818 121.223 -0.315 0.000 2.179 133 L HA -0.112 4.229 4.340 0.003 0.000 0.208 133 L C 2.697 179.011 176.870 -0.926 0.000 1.096 133 L CA 0.832 55.444 54.840 -0.380 0.000 0.779 133 L CB -0.221 41.526 42.059 -0.519 0.000 0.922 133 L HN 0.231 nan 8.230 nan 0.000 0.443 134 Q N 0.508 119.606 119.800 -1.170 0.000 2.181 134 Q HA -0.239 4.103 4.340 0.003 0.000 0.205 134 Q C 2.136 177.855 176.000 -0.468 0.000 0.980 134 Q CA 1.679 56.800 55.803 -1.137 0.000 0.862 134 Q CB -0.074 28.231 28.738 -0.721 0.000 0.905 134 Q HN 0.515 nan 8.270 nan 0.000 0.429 135 A N 0.302 122.936 122.820 -0.311 0.000 2.178 135 A HA -0.148 4.174 4.320 0.003 0.000 0.218 135 A C 0.976 178.478 177.584 -0.137 0.000 1.157 135 A CA 1.514 53.457 52.037 -0.158 0.000 0.689 135 A CB -0.005 18.923 19.000 -0.121 0.000 0.787 135 A HN 0.437 nan 8.150 nan 0.000 0.465 136 D N -1.647 118.648 120.400 -0.175 0.000 2.479 136 D HA 0.202 4.844 4.640 0.003 0.000 0.218 136 D C -0.762 175.590 176.300 0.086 0.000 1.177 136 D CA -0.217 53.674 54.000 -0.182 0.000 0.830 136 D CB 0.180 40.664 40.800 -0.527 0.000 1.014 136 D HN 0.207 nan 8.370 nan 0.000 0.503 137 F N 1.863 121.849 119.950 0.059 0.000 2.396 137 F HA 0.429 4.957 4.527 0.002 0.000 0.343 137 F C 0.732 176.567 175.800 0.057 0.000 1.104 137 F CA -0.658 57.420 58.000 0.131 0.000 1.161 137 F CB 0.897 39.956 39.000 0.097 0.000 1.146 137 F HN -0.333 nan 8.300 nan 0.000 0.522 138 K N 3.022 123.568 120.400 0.245 0.000 2.610 138 K HA 0.345 4.667 4.320 0.003 0.000 0.267 138 K C -1.889 174.757 176.600 0.076 0.000 0.943 138 K CA -0.696 55.663 56.287 0.119 0.000 0.862 138 K CB 1.641 34.188 32.500 0.078 0.000 1.376 138 K HN 0.284 nan 8.250 nan 0.000 0.412 139 I N 3.651 124.244 120.570 0.039 0.000 2.396 139 I HA 0.069 4.241 4.170 0.003 0.000 0.289 139 I C 1.152 177.282 176.117 0.021 0.000 1.056 139 I CA 0.125 61.437 61.300 0.019 0.000 1.365 139 I CB 0.585 38.585 38.000 0.000 0.000 1.407 139 I HN 0.740 nan 8.210 nan 0.000 0.509 140 S N 6.087 121.801 115.700 0.023 0.000 2.606 140 S HA 0.111 4.583 4.470 0.003 0.000 0.257 140 S C 1.019 175.626 174.600 0.010 0.000 1.327 140 S CA -0.291 57.920 58.200 0.018 0.000 0.984 140 S CB 1.022 64.233 63.200 0.019 0.000 0.941 140 S HN 0.554 nan 8.310 nan 0.000 0.576 141 E N 0.735 120.939 120.200 0.008 0.000 2.268 141 E HA -0.081 4.271 4.350 0.003 0.000 0.195 141 E C 1.304 177.906 176.600 0.004 0.000 0.995 141 E CA 1.012 57.415 56.400 0.005 0.000 0.836 141 E CB -0.279 29.424 29.700 0.004 0.000 0.763 141 E HN 0.812 nan 8.360 nan 0.000 0.491 142 E N -0.920 119.282 120.200 0.005 0.000 2.437 142 E HA 0.083 4.435 4.350 0.003 0.000 0.189 142 E C 0.140 176.741 176.600 0.001 0.000 1.054 142 E CA -0.100 56.302 56.400 0.003 0.000 0.874 142 E CB -0.132 29.570 29.700 0.003 0.000 1.011 142 E HN 0.080 nan 8.360 nan 0.000 0.474 143 C N 1.356 120.657 119.300 0.001 0.000 4.549 143 C HA -0.135 4.327 4.460 0.003 0.000 0.290 143 C C 0.134 175.120 174.990 -0.007 0.000 1.328 143 C CA -0.329 58.687 59.018 -0.004 0.000 2.002 143 C CB -2.098 25.638 27.740 -0.007 0.000 1.238 143 C HN 0.434 nan 8.230 nan 0.000 0.780 144 I N 0.888 121.459 120.570 0.002 0.000 2.359 144 I HA 0.551 4.723 4.170 0.003 0.000 0.294 144 I C 0.876 177.007 176.117 0.023 0.000 0.987 144 I CA -0.464 60.841 61.300 0.007 0.000 1.225 144 I CB 1.161 39.169 38.000 0.015 0.000 1.366 144 I HN 0.397 nan 8.210 nan 0.000 0.466 145 A N 7.386 130.216 122.820 0.017 0.000 2.454 145 A HA 0.473 4.795 4.320 0.003 0.000 0.260 145 A C 0.068 177.782 177.584 0.216 0.000 1.106 145 A CA -0.093 51.963 52.037 0.033 0.000 0.780 145 A CB 0.253 19.178 19.000 -0.125 0.000 1.044 145 A HN 0.796 nan 8.150 nan 0.000 0.498 146 Q N 0.118 120.062 119.800 0.239 0.000 2.544 146 Q HA 0.539 4.881 4.340 0.003 0.000 0.291 146 Q C -1.600 174.629 176.000 0.382 0.000 1.068 146 Q CA -0.570 55.395 55.803 0.271 0.000 0.785 146 Q CB 2.240 31.060 28.738 0.137 0.000 1.481 146 Q HN 0.793 nan 8.270 nan 0.000 0.430 147 W N 1.624 122.977 121.300 0.088 0.000 2.715 147 W HA 0.372 5.034 4.660 0.003 0.000 0.331 147 W C -0.705 175.850 176.519 0.060 0.000 1.031 147 W CA -0.545 56.905 57.345 0.174 0.000 1.237 147 W CB 0.993 30.499 29.460 0.077 0.000 1.378 147 W HN 0.639 nan 8.180 nan 0.000 0.454 148 K N 6.029 126.149 120.400 -0.467 0.000 3.156 148 K HA -0.330 3.992 4.320 0.003 0.000 0.266 148 K C 0.231 176.725 176.600 -0.176 0.000 0.966 148 K CA 1.407 57.402 56.287 -0.486 0.000 0.719 148 K CB -1.032 30.947 32.500 -0.869 0.000 1.333 148 K HN 0.869 nan 8.250 nan 0.000 0.468 149 Q N -2.367 117.394 119.800 -0.065 0.000 2.481 149 Q HA -0.201 4.141 4.340 0.003 0.000 0.272 149 Q C -0.793 175.224 176.000 0.027 0.000 1.157 149 Q CA 1.489 57.288 55.803 -0.007 0.000 0.935 149 Q CB -1.537 27.185 28.738 -0.027 0.000 1.338 149 Q HN 0.504 nan 8.270 nan 0.000 0.494 150 T N 0.737 115.332 114.554 0.069 0.000 2.812 150 T HA 0.368 4.720 4.350 0.003 0.000 0.282 150 T C -0.067 174.670 174.700 0.062 0.000 0.990 150 T CA -0.938 61.217 62.100 0.091 0.000 0.960 150 T CB 1.086 70.062 68.868 0.181 0.000 0.948 150 T HN 0.090 nan 8.240 nan 0.000 0.438 151 N N 1.849 120.569 118.700 0.034 0.000 2.412 151 N HA 0.182 4.924 4.740 0.003 0.000 0.254 151 N C -0.642 174.825 175.510 -0.071 0.000 1.232 151 N CA 0.190 53.247 53.050 0.012 0.000 0.880 151 N CB 0.008 38.495 38.487 -0.000 0.000 1.076 151 N HN 0.467 nan 8.380 nan 0.000 0.458 152 F N 2.153 122.044 119.950 -0.099 0.000 2.375 152 F HA 0.439 4.968 4.527 0.003 0.000 0.333 152 F C 1.004 176.636 175.800 -0.281 0.000 1.104 152 F CA -0.245 57.641 58.000 -0.190 0.000 1.149 152 F CB 0.608 39.491 39.000 -0.194 0.000 1.190 152 F HN 0.367 nan 8.300 nan 0.000 0.533 153 M N 0.841 120.244 119.600 -0.328 0.000 3.147 153 M HA 0.618 5.100 4.480 0.003 0.000 0.276 153 M C -1.419 174.425 176.300 -0.760 0.000 1.211 153 M CA -0.859 54.174 55.300 -0.445 0.000 0.820 153 M CB 2.251 34.606 32.600 -0.408 0.000 1.621 153 M HN 0.474 nan 8.290 nan 0.000 0.507 154 T N -2.815 111.469 114.554 -0.450 0.000 2.804 154 T HA 0.530 4.882 4.350 0.003 0.000 0.290 154 T C 0.241 174.930 174.700 -0.019 0.000 1.099 154 T CA -0.896 61.070 62.100 -0.223 0.000 1.011 154 T CB 2.145 70.982 68.868 -0.052 0.000 1.291 154 T HN 0.811 nan 8.240 nan 0.000 0.523 155 K N -0.102 120.400 120.400 0.171 0.000 2.209 155 K HA 0.086 4.408 4.320 0.003 0.000 0.204 155 K C 1.642 178.286 176.600 0.074 0.000 1.048 155 K CA 1.085 57.469 56.287 0.161 0.000 0.940 155 K CB -0.460 32.133 32.500 0.155 0.000 0.729 155 K HN 0.471 nan 8.250 nan 0.000 0.451 156 L N -0.164 121.084 121.223 0.041 0.000 2.591 156 L HA 0.138 4.480 4.340 0.003 0.000 0.228 156 L C 0.857 177.726 176.870 -0.002 0.000 1.133 156 L CA -0.147 54.704 54.840 0.019 0.000 0.880 156 L CB -0.100 41.969 42.059 0.017 0.000 1.033 156 L HN 0.248 nan 8.230 nan 0.000 0.450 157 G N -0.431 108.355 108.800 -0.023 0.000 2.351 157 G HA2 -0.014 3.948 3.960 0.003 0.000 0.353 157 G HA3 -0.014 3.948 3.960 0.003 0.000 0.353 157 G C -0.768 174.089 174.900 -0.072 0.000 1.358 157 G CA -0.326 44.752 45.100 -0.036 0.000 0.995 157 G HN 0.051 nan 8.290 nan 0.000 0.611 158 S N -0.399 115.266 115.700 -0.059 0.000 2.617 158 S HA 0.717 5.189 4.470 0.003 0.000 0.269 158 S C 0.486 175.054 174.600 -0.052 0.000 1.292 158 S CA -0.799 57.362 58.200 -0.065 0.000 1.010 158 S CB 1.157 64.335 63.200 -0.037 0.000 0.944 158 S HN 0.773 nan 8.310 nan 0.000 0.536 159 I N 2.682 123.225 120.570 -0.044 0.000 2.474 159 I HA 0.397 4.569 4.170 0.003 0.000 0.287 159 I C 0.864 176.953 176.117 -0.046 0.000 1.048 159 I CA 0.172 61.438 61.300 -0.056 0.000 1.383 159 I CB 0.466 38.418 38.000 -0.081 0.000 1.412 159 I HN 1.019 nan 8.210 nan 0.000 0.531 160 S N 5.395 121.062 115.700 -0.054 0.000 2.794 160 S HA 0.833 5.305 4.470 0.003 0.000 0.299 160 S C -0.536 174.033 174.600 -0.053 0.000 1.179 160 S CA -0.754 57.420 58.200 -0.044 0.000 0.838 160 S CB 2.099 65.282 63.200 -0.029 0.000 1.206 160 S HN 0.836 nan 8.310 nan 0.000 0.523 161 C N -0.654 118.622 119.300 -0.041 0.000 3.171 161 C HA 0.688 5.150 4.460 0.003 0.000 0.308 161 C C 1.301 176.277 174.990 -0.024 0.000 1.334 161 C CA -0.670 58.324 59.018 -0.039 0.000 1.473 161 C CB 1.008 28.721 27.740 -0.045 0.000 1.866 161 C HN 1.192 nan 8.230 nan 0.000 0.465 162 K N 0.867 121.255 120.400 -0.019 0.000 2.063 162 K HA -0.112 4.210 4.320 0.003 0.000 0.208 162 K C 1.437 178.034 176.600 -0.005 0.000 1.048 162 K CA 2.569 58.851 56.287 -0.010 0.000 0.928 162 K CB -0.006 32.492 32.500 -0.004 0.000 0.713 162 K HN 1.032 nan 8.250 nan 0.000 0.442 163 S N -1.736 113.961 115.700 -0.005 0.000 2.583 163 S HA 0.137 4.609 4.470 0.003 0.000 0.264 163 S C 0.407 175.007 174.600 -0.000 0.000 1.008 163 S CA -0.624 57.575 58.200 -0.000 0.000 1.435 163 S CB -0.110 63.093 63.200 0.005 0.000 1.236 163 S HN 0.124 nan 8.310 nan 0.000 0.669 164 L N 4.221 125.441 121.223 -0.005 0.000 2.511 164 L HA 0.241 4.583 4.340 0.003 0.000 0.239 164 L C 0.586 177.454 176.870 -0.003 0.000 1.400 164 L CA -0.147 54.691 54.840 -0.004 0.000 1.226 164 L CB -0.692 41.361 42.059 -0.011 0.000 1.475 164 L HN 0.380 nan 8.230 nan 0.000 0.428 165 K N -0.287 120.113 120.400 0.001 0.000 2.489 165 K HA 0.215 4.537 4.320 0.003 0.000 0.278 165 K C 1.068 177.671 176.600 0.006 0.000 1.000 165 K CA 0.380 56.669 56.287 0.003 0.000 1.012 165 K CB 0.427 32.929 32.500 0.004 0.000 0.903 165 K HN 0.372 nan 8.250 nan 0.000 0.485 166 G N 1.721 110.526 108.800 0.009 0.000 2.184 166 G HA2 -0.280 3.682 3.960 0.003 0.000 0.264 166 G HA3 -0.280 3.682 3.960 0.003 0.000 0.264 166 G C 0.488 175.396 174.900 0.014 0.000 0.975 166 G CA 0.112 45.219 45.100 0.011 0.000 0.642 166 G HN 1.065 nan 8.290 nan 0.000 0.536 167 G N -0.694 108.113 108.800 0.011 0.000 2.621 167 G HA2 0.500 4.462 3.960 0.003 0.000 0.271 167 G HA3 0.500 4.462 3.960 0.003 0.000 0.271 167 G C 0.088 175.003 174.900 0.024 0.000 1.236 167 G CA -0.240 44.867 45.100 0.012 0.000 0.958 167 G HN 0.314 nan 8.290 nan 0.000 0.512 168 N N -1.207 117.510 118.700 0.028 0.000 2.476 168 N HA 0.378 5.120 4.740 0.003 0.000 0.276 168 N C -0.613 174.926 175.510 0.049 0.000 1.204 168 N CA -0.324 52.761 53.050 0.058 0.000 0.974 168 N CB 1.891 40.416 38.487 0.064 0.000 1.204 168 N HN 0.221 nan 8.380 nan 0.000 0.543 169 I N 0.956 121.587 120.570 0.103 0.000 2.355 169 I HA 0.193 4.365 4.170 0.003 0.000 0.288 169 I C 0.026 176.254 176.117 0.184 0.000 0.999 169 I CA -0.242 61.089 61.300 0.052 0.000 1.163 169 I CB 1.045 38.977 38.000 -0.113 0.000 1.316 169 I HN 0.499 nan 8.210 nan 0.000 0.454 170 S N 5.649 121.426 115.700 0.128 0.000 2.661 170 S HA 0.539 5.011 4.470 0.003 0.000 0.285 170 S C -0.164 174.505 174.600 0.116 0.000 1.138 170 S CA -0.780 57.534 58.200 0.190 0.000 0.855 170 S CB 2.245 65.506 63.200 0.100 0.000 1.136 170 S HN 0.351 nan 8.310 nan 0.000 0.484 171 L N 0.818 122.093 121.223 0.086 0.000 2.590 171 L HA 0.428 4.770 4.340 0.003 0.000 0.227 171 L C 0.472 177.317 176.870 -0.043 0.000 1.099 171 L CA 1.089 55.901 54.840 -0.045 0.000 0.872 171 L CB -1.461 40.474 42.059 -0.206 0.000 1.088 171 L HN 0.844 nan 8.230 nan 0.000 0.479 172 E N 0.000 120.189 120.200 -0.019 0.000 2.725 172 E HA 0.000 4.352 4.350 0.003 0.000 0.291 172 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 172 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440