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_A 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 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.707 31.700 0.011 0.000 0.726 3 E N 0.670 120.878 120.200 0.013 0.000 2.338 3 E HA 0.165 4.583 4.350 0.113 0.000 0.272 3 E C -0.022 176.588 176.600 0.016 0.000 1.029 3 E CA -0.261 56.148 56.400 0.014 0.000 0.872 3 E CB 0.691 30.398 29.700 0.012 0.000 1.015 3 E HN 0.344 nan 8.360 nan 0.000 0.417 4 E N 2.735 122.948 120.200 0.021 0.000 2.529 4 E HA -0.026 4.391 4.350 0.113 0.000 0.259 4 E C -1.001 175.604 176.600 0.008 0.000 0.966 4 E CA -0.152 56.264 56.400 0.027 0.000 0.937 4 E CB 0.635 30.361 29.700 0.043 0.000 0.923 4 E HN 0.218 nan 8.360 nan 0.000 0.468 5 V N 7.878 127.795 119.914 0.006 0.000 2.304 5 V HA 0.230 4.418 4.120 0.113 0.000 0.262 5 V C 0.214 176.252 176.094 -0.093 0.000 1.061 5 V CA -0.172 62.110 62.300 -0.030 0.000 0.872 5 V CB -0.674 31.145 31.823 -0.007 0.000 1.077 5 V HN 0.455 nan 8.190 nan 0.000 0.480 6 I N 2.911 123.362 120.570 -0.198 0.000 2.785 6 I HA 0.582 4.820 4.170 0.113 0.000 0.302 6 I C -1.650 174.117 176.117 -0.582 0.000 1.069 6 I CA -2.529 58.479 61.300 -0.487 0.000 1.045 6 I CB 2.509 40.312 38.000 -0.328 0.000 1.236 6 I HN 0.181 nan 8.210 nan 0.000 0.429 7 P HA -0.174 nan 4.420 nan 0.000 0.221 7 P C 1.314 178.463 177.300 -0.251 0.000 1.145 7 P CA 1.614 64.323 63.100 -0.652 0.000 0.795 7 P CB 0.108 31.219 31.700 -0.981 0.000 0.775 8 S N -0.230 115.359 115.700 -0.185 0.000 2.507 8 S HA -0.053 4.485 4.470 0.113 0.000 0.235 8 S C 1.876 176.497 174.600 0.036 0.000 0.988 8 S CA 0.318 58.538 58.200 0.033 0.000 0.944 8 S CB -0.920 62.352 63.200 0.120 0.000 0.762 8 S HN 0.180 nan 8.310 nan 0.000 0.526 9 R N 0.281 120.769 120.500 -0.019 0.000 2.307 9 R HA 0.294 4.701 4.340 0.113 0.000 0.199 9 R C -0.030 176.302 176.300 0.054 0.000 1.000 9 R CA 0.220 56.327 56.100 0.012 0.000 1.023 9 R CB -0.246 30.046 30.300 -0.014 0.000 0.908 9 R HN 0.433 nan 8.270 nan 0.000 0.473 10 L N 0.966 122.240 121.223 0.084 0.000 2.325 10 L HA 0.210 4.617 4.340 0.113 0.000 0.279 10 L C -0.152 176.813 176.870 0.159 0.000 1.054 10 L CA -0.722 54.205 54.840 0.146 0.000 0.804 10 L CB 1.128 43.318 42.059 0.219 0.000 1.200 10 L HN -0.156 nan 8.230 nan 0.000 0.436 11 D N 4.236 124.720 120.400 0.140 0.000 2.485 11 D HA 0.404 5.112 4.640 0.113 0.000 0.221 11 D C -0.642 175.748 176.300 0.149 0.000 1.112 11 D CA -0.152 53.930 54.000 0.136 0.000 0.911 11 D CB 0.313 41.162 40.800 0.082 0.000 1.019 11 D HN 0.245 nan 8.370 nan 0.000 0.516 12 I N 3.478 124.170 120.570 0.203 0.000 2.404 12 I HA 0.512 4.749 4.170 0.113 0.000 0.293 12 I C 0.472 176.696 176.117 0.179 0.000 0.992 12 I CA -0.820 60.578 61.300 0.162 0.000 1.149 12 I CB 1.582 39.673 38.000 0.152 0.000 1.315 12 I HN 0.044 nan 8.210 nan 0.000 0.446 13 R N 3.903 124.470 120.500 0.112 0.000 2.836 13 R HA 0.679 5.087 4.340 0.113 0.000 0.269 13 R C -1.354 174.979 176.300 0.056 0.000 1.010 13 R CA -1.086 55.079 56.100 0.108 0.000 0.930 13 R CB 2.064 32.422 30.300 0.097 0.000 1.218 13 R HN 0.232 nan 8.270 nan 0.000 0.473 14 V N 0.901 120.847 119.914 0.053 0.000 2.686 14 V HA 0.518 4.706 4.120 0.113 0.000 0.295 14 V C 0.680 176.786 176.094 0.020 0.000 1.055 14 V CA 0.096 62.411 62.300 0.025 0.000 1.050 14 V CB 1.251 33.090 31.823 0.027 0.000 0.984 14 V HN 0.951 nan 8.190 nan 0.000 0.482 15 G N 3.060 111.863 108.800 0.006 0.000 2.642 15 G HA2 0.680 4.708 3.960 0.113 0.000 0.293 15 G HA3 0.680 4.708 3.960 0.113 0.000 0.293 15 G C -1.415 173.483 174.900 -0.004 0.000 1.341 15 G CA -0.812 44.290 45.100 0.003 0.000 0.916 15 G HN 0.649 nan 8.290 nan 0.000 0.474 16 K N 0.995 121.392 120.400 -0.005 0.000 2.502 16 K HA 0.485 4.872 4.320 0.113 0.000 0.254 16 K C -0.388 176.203 176.600 -0.015 0.000 0.947 16 K CA -0.718 55.563 56.287 -0.010 0.000 0.834 16 K CB 1.267 33.762 32.500 -0.007 0.000 1.112 16 K HN 0.374 nan 8.250 nan 0.000 0.427 17 I N 7.112 127.669 120.570 -0.023 0.000 2.494 17 I HA -0.019 4.219 4.170 0.113 0.000 0.289 17 I C 1.085 177.185 176.117 -0.030 0.000 1.106 17 I CA 0.195 61.477 61.300 -0.030 0.000 1.369 17 I CB 0.415 38.388 38.000 -0.046 0.000 1.410 17 I HN 0.736 nan 8.210 nan 0.000 0.523 18 I N 4.464 125.020 120.570 -0.024 0.000 2.480 18 I HA -0.045 4.193 4.170 0.113 0.000 0.251 18 I C 0.871 176.973 176.117 -0.026 0.000 1.124 18 I CA 0.817 62.105 61.300 -0.021 0.000 1.444 18 I CB -0.020 37.971 38.000 -0.014 0.000 1.098 18 I HN 0.658 nan 8.210 nan 0.000 0.428 19 T N -1.423 113.113 114.554 -0.030 0.000 2.923 19 T HA 0.687 5.105 4.350 0.113 0.000 0.311 19 T C -0.828 173.843 174.700 -0.048 0.000 1.183 19 T CA -0.681 61.398 62.100 -0.035 0.000 1.020 19 T CB 2.490 71.345 68.868 -0.022 0.000 1.165 19 T HN -0.234 nan 8.240 nan 0.000 0.482 20 V N 1.380 121.254 119.914 -0.067 0.000 2.668 20 V HA 0.845 5.033 4.120 0.113 0.000 0.304 20 V C -0.886 175.176 176.094 -0.053 0.000 1.071 20 V CA -0.563 61.676 62.300 -0.102 0.000 0.894 20 V CB 1.699 33.371 31.823 -0.252 0.000 1.008 20 V HN 1.135 nan 8.190 nan 0.000 0.425 21 E N 2.933 123.155 120.200 0.036 0.000 2.383 21 E HA 0.514 4.931 4.350 0.113 0.000 0.275 21 E C -0.985 175.767 176.600 0.253 0.000 0.918 21 E CA -0.768 55.695 56.400 0.106 0.000 0.764 21 E CB 2.037 31.768 29.700 0.052 0.000 1.252 21 E HN 0.554 nan 8.360 nan 0.000 0.449 22 K N 1.499 122.055 120.400 0.259 0.000 2.355 22 K HA 0.091 4.479 4.320 0.113 0.000 0.270 22 K C -0.329 176.356 176.600 0.142 0.000 1.003 22 K CA -0.213 56.206 56.287 0.220 0.000 0.957 22 K CB 0.230 32.800 32.500 0.118 0.000 0.939 22 K HN 0.568 nan 8.250 nan 0.000 0.482 23 H N 2.805 121.897 119.070 0.037 0.000 2.848 23 H HA -0.002 4.603 4.556 0.082 0.000 0.341 23 H C -1.783 173.551 175.328 0.010 0.000 1.060 23 H CA -0.928 55.134 56.048 0.022 0.000 1.444 23 H CB 1.039 30.802 29.762 0.001 0.000 1.446 23 H HN 0.387 nan 8.280 nan 0.000 0.583 24 P HA -0.135 nan 4.420 nan 0.000 0.215 24 P C -0.199 177.188 177.300 0.144 0.000 1.157 24 P CA 1.443 64.547 63.100 0.006 0.000 0.868 24 P CB 0.371 32.014 31.700 -0.095 0.000 0.788 25 D N -0.782 119.843 120.400 0.375 0.000 3.035 25 D HA 0.469 5.176 4.640 0.113 0.000 0.290 25 D C -0.271 176.108 176.300 0.132 0.000 1.360 25 D CA 0.097 54.241 54.000 0.239 0.000 0.862 25 D CB 0.475 41.385 40.800 0.183 0.000 1.078 25 D HN 0.031 nan 8.370 nan 0.000 0.487 26 A N 0.555 123.433 122.820 0.097 0.000 2.547 26 A HA 0.203 4.590 4.320 0.113 0.000 0.300 26 A C -0.017 177.540 177.584 -0.046 0.000 1.061 26 A CA -0.614 51.370 52.037 -0.089 0.000 0.808 26 A CB 1.173 19.933 19.000 -0.399 0.000 1.304 26 A HN -0.128 nan 8.150 nan 0.000 0.393 27 D N 1.364 121.725 120.400 -0.065 0.000 2.277 27 D HA -0.057 4.651 4.640 0.113 0.000 0.208 27 D C 1.795 178.023 176.300 -0.121 0.000 0.962 27 D CA 1.888 55.843 54.000 -0.074 0.000 0.865 27 D CB 0.264 41.026 40.800 -0.063 0.000 0.939 27 D HN 0.657 nan 8.370 nan 0.000 0.510 28 S N -0.635 114.992 115.700 -0.123 0.000 2.539 28 S HA 0.202 4.739 4.470 0.113 0.000 0.221 28 S C 0.663 175.170 174.600 -0.156 0.000 0.987 28 S CA -0.424 57.696 58.200 -0.133 0.000 0.929 28 S CB 0.176 63.335 63.200 -0.068 0.000 0.832 28 S HN 0.005 nan 8.310 nan 0.000 0.492 29 L N 1.515 122.645 121.223 -0.155 0.000 2.334 29 L HA 0.626 5.034 4.340 0.113 0.000 0.276 29 L C -1.012 175.829 176.870 -0.048 0.000 1.014 29 L CA -1.110 53.680 54.840 -0.084 0.000 0.815 29 L CB 1.009 43.026 42.059 -0.070 0.000 1.268 29 L HN 0.099 nan 8.230 nan 0.000 0.428 30 Y N 0.899 121.256 120.300 0.095 0.000 2.509 30 Y HA 0.572 5.140 4.550 0.029 0.000 0.341 30 Y C -0.116 175.835 175.900 0.085 0.000 1.038 30 Y CA -0.944 57.206 58.100 0.083 0.000 1.089 30 Y CB 2.270 40.763 38.460 0.056 0.000 1.241 30 Y HN 0.099 nan 8.280 nan 0.000 0.468 31 V N 3.304 123.366 119.914 0.247 0.000 2.409 31 V HA 0.468 4.655 4.120 0.113 0.000 0.291 31 V C -0.780 175.360 176.094 0.076 0.000 1.020 31 V CA -0.788 61.588 62.300 0.128 0.000 0.848 31 V CB 1.406 33.259 31.823 0.050 0.000 0.990 31 V HN 0.722 nan 8.190 nan 0.000 0.430 32 E N 3.500 123.730 120.200 0.050 0.000 2.339 32 E HA 0.653 5.071 4.350 0.113 0.000 0.262 32 E C -0.960 175.643 176.600 0.005 0.000 0.934 32 E CA -0.980 55.428 56.400 0.012 0.000 0.802 32 E CB 1.613 31.312 29.700 -0.003 0.000 1.275 32 E HN 0.287 nan 8.360 nan 0.000 0.427 33 K N 1.394 121.791 120.400 -0.006 0.000 2.394 33 K HA 0.519 4.907 4.320 0.113 0.000 0.260 33 K C -0.859 175.736 176.600 -0.008 0.000 0.967 33 K CA -0.266 56.018 56.287 -0.005 0.000 0.855 33 K CB 0.999 33.495 32.500 -0.008 0.000 1.101 33 K HN 0.507 nan 8.250 nan 0.000 0.433 34 I N 1.640 122.207 120.570 -0.005 0.000 2.436 34 I HA 0.113 4.351 4.170 0.113 0.000 0.289 34 I C -0.045 176.071 176.117 -0.002 0.000 1.010 34 I CA -0.939 60.358 61.300 -0.005 0.000 1.098 34 I CB 1.965 39.962 38.000 -0.005 0.000 1.266 34 I HN 0.383 nan 8.210 nan 0.000 0.434 35 D N 5.809 126.207 120.400 -0.002 0.000 2.338 35 D HA 0.050 4.758 4.640 0.113 0.000 0.255 35 D C 0.178 176.482 176.300 0.006 0.000 1.237 35 D CA 0.266 54.267 54.000 0.002 0.000 0.883 35 D CB 1.733 42.534 40.800 0.001 0.000 1.087 35 D HN 0.305 nan 8.370 nan 0.000 0.485 36 V N 3.718 123.637 119.914 0.009 0.000 3.376 36 V HA 0.335 4.523 4.120 0.113 0.000 0.313 36 V C 1.269 177.375 176.094 0.020 0.000 1.393 36 V CA 0.805 63.115 62.300 0.016 0.000 1.125 36 V CB -0.477 31.356 31.823 0.017 0.000 1.037 36 V HN 0.882 nan 8.190 nan 0.000 0.440 37 G N 0.503 109.312 108.800 0.015 0.000 2.157 37 G HA2 -0.221 3.807 3.960 0.113 0.000 0.248 37 G HA3 -0.221 3.807 3.960 0.113 0.000 0.248 37 G C 0.060 174.967 174.900 0.011 0.000 0.979 37 G CA 0.449 45.558 45.100 0.016 0.000 0.650 37 G HN 0.596 nan 8.290 nan 0.000 0.529 38 E N -0.501 119.704 120.200 0.009 0.000 2.504 38 E HA 0.719 5.137 4.350 0.113 0.000 0.253 38 E C 1.810 178.412 176.600 0.004 0.000 1.151 38 E CA -0.416 55.988 56.400 0.006 0.000 0.972 38 E CB 0.663 30.367 29.700 0.006 0.000 1.247 38 E HN 0.357 nan 8.360 nan 0.000 0.519 39 A N 1.013 123.835 122.820 0.003 0.000 1.841 39 A HA -0.142 4.246 4.320 0.113 0.000 0.216 39 A C 0.865 178.450 177.584 0.002 0.000 1.199 39 A CA 1.521 53.559 52.037 0.002 0.000 0.621 39 A CB -0.536 18.465 19.000 0.001 0.000 0.835 39 A HN 0.621 nan 8.150 nan 0.000 0.445 40 E N 0.903 121.104 120.200 0.001 0.000 2.191 40 E HA 0.462 4.879 4.350 0.113 0.000 0.274 40 E C -3.012 173.589 176.600 0.001 0.000 0.948 40 E CA -2.765 53.636 56.400 0.001 0.000 0.802 40 E CB 0.839 30.539 29.700 0.000 0.000 1.137 40 E HN 0.258 nan 8.360 nan 0.000 0.397 41 P HA 0.122 nan 4.420 nan 0.000 0.271 41 P C -0.347 176.953 177.300 0.001 0.000 1.216 41 P CA -0.116 62.984 63.100 0.000 0.000 0.776 41 P CB 0.846 32.545 31.700 -0.002 0.000 0.881 42 R N 1.054 121.556 120.500 0.002 0.000 2.582 42 R HA 0.350 4.758 4.340 0.113 0.000 0.271 42 R C 0.272 176.574 176.300 0.003 0.000 1.078 42 R CA -0.257 55.845 56.100 0.003 0.000 1.127 42 R CB 0.294 30.597 30.300 0.004 0.000 1.038 42 R HN 0.426 nan 8.270 nan 0.000 0.500 43 T N 1.848 116.405 114.554 0.005 0.000 2.767 43 T HA 0.326 4.743 4.350 0.113 0.000 0.288 43 T C -0.414 174.294 174.700 0.014 0.000 0.963 43 T CA -0.419 61.686 62.100 0.008 0.000 1.019 43 T CB 1.032 69.904 68.868 0.006 0.000 0.923 43 T HN 0.152 nan 8.240 nan 0.000 0.468 44 V N 4.295 124.221 119.914 0.020 0.000 2.638 44 V HA 0.430 4.618 4.120 0.113 0.000 0.306 44 V C -0.330 175.796 176.094 0.052 0.000 1.052 44 V CA -0.840 61.475 62.300 0.026 0.000 0.885 44 V CB 2.174 34.007 31.823 0.016 0.000 0.999 44 V HN 0.663 nan 8.190 nan 0.000 0.424 45 V N 3.842 123.792 119.914 0.061 0.000 2.347 45 V HA 0.546 4.734 4.120 0.113 0.000 0.280 45 V C 0.090 176.230 176.094 0.076 0.000 1.021 45 V CA -0.070 62.289 62.300 0.098 0.000 0.847 45 V CB 1.639 33.531 31.823 0.114 0.000 0.990 45 V HN 0.927 nan 8.190 nan 0.000 0.444 46 S N 2.960 118.726 115.700 0.111 0.000 2.500 46 S HA 0.557 5.095 4.470 0.113 0.000 0.301 46 S C 0.529 175.191 174.600 0.103 0.000 1.092 46 S CA -0.488 57.767 58.200 0.093 0.000 1.030 46 S CB 1.865 65.130 63.200 0.109 0.000 1.031 46 S HN 0.961 nan 8.310 nan 0.000 0.483 47 G N 1.821 110.656 108.800 0.058 0.000 3.209 47 G HA2 0.439 4.467 3.960 0.113 0.000 0.274 47 G HA3 0.439 4.467 3.960 0.113 0.000 0.274 47 G C 0.126 175.117 174.900 0.152 0.000 0.850 47 G CA -0.183 44.957 45.100 0.067 0.000 1.907 47 G HN 0.702 nan 8.290 nan 0.000 0.591 48 L N 1.476 122.813 121.223 0.190 0.000 3.086 48 L HA 0.103 4.511 4.340 0.113 0.000 0.274 48 L C 2.158 179.199 176.870 0.286 0.000 1.184 48 L CA -0.142 54.899 54.840 0.334 0.000 1.002 48 L CB 0.551 42.792 42.059 0.303 0.000 1.383 48 L HN 0.234 nan 8.230 nan 0.000 0.582 49 V N 0.292 120.117 119.914 -0.149 0.000 2.278 49 V HA -0.361 3.827 4.120 0.113 0.000 0.251 49 V C 2.090 178.125 176.094 -0.098 0.000 1.062 49 V CA 2.091 64.112 62.300 -0.465 0.000 1.038 49 V CB -0.392 31.040 31.823 -0.653 0.000 0.646 49 V HN 0.537 nan 8.190 nan 0.000 0.447 50 Q N -2.026 117.706 119.800 -0.113 0.000 2.444 50 Q HA 0.099 4.507 4.340 0.113 0.000 0.206 50 Q C 1.547 177.341 176.000 -0.343 0.000 0.948 50 Q CA 0.687 56.345 55.803 -0.241 0.000 0.946 50 Q CB 0.166 28.686 28.738 -0.362 0.000 1.027 50 Q HN 0.695 nan 8.270 nan 0.000 0.513 51 F N -1.717 118.249 119.950 0.026 0.000 2.537 51 F HA 0.154 4.743 4.527 0.103 0.000 0.277 51 F C 0.488 176.324 175.800 0.061 0.000 1.013 51 F CA -0.104 57.919 58.000 0.039 0.000 1.332 51 F CB 0.782 39.805 39.000 0.037 0.000 1.108 51 F HN -0.297 nan 8.300 nan 0.000 0.679 52 V N 2.376 122.477 119.914 0.311 0.000 2.540 52 V HA 0.367 4.555 4.120 0.113 0.000 0.302 52 V C -2.323 173.902 176.094 0.219 0.000 1.035 52 V CA -2.070 60.358 62.300 0.213 0.000 0.873 52 V CB 1.675 33.600 31.823 0.171 0.000 0.992 52 V HN -0.121 nan 8.190 nan 0.000 0.428 53 P HA 0.115 nan 4.420 nan 0.000 0.271 53 P C 0.544 177.876 177.300 0.053 0.000 1.216 53 P CA -0.224 62.947 63.100 0.119 0.000 0.771 53 P CB 1.137 32.877 31.700 0.067 0.000 0.864 54 K N 3.072 123.501 120.400 0.048 0.000 2.144 54 K HA -0.232 4.156 4.320 0.113 0.000 0.209 54 K C 1.708 178.229 176.600 -0.132 0.000 1.047 54 K CA 2.200 58.389 56.287 -0.164 0.000 0.927 54 K CB 0.010 32.478 32.500 -0.053 0.000 0.716 54 K HN 0.601 nan 8.250 nan 0.000 0.454 55 E N -0.123 120.047 120.200 -0.050 0.000 2.347 55 E HA -0.166 4.252 4.350 0.113 0.000 0.196 55 E C 0.666 177.242 176.600 -0.040 0.000 1.008 55 E CA 0.958 57.334 56.400 -0.041 0.000 0.852 55 E CB 0.040 29.731 29.700 -0.015 0.000 0.783 55 E HN 0.463 nan 8.360 nan 0.000 0.505 56 E N 0.377 120.556 120.200 -0.035 0.000 2.465 56 E HA 0.143 4.561 4.350 0.113 0.000 0.191 56 E C 1.391 177.965 176.600 -0.043 0.000 1.053 56 E CA -0.086 56.299 56.400 -0.024 0.000 0.869 56 E CB 0.382 30.082 29.700 0.001 0.000 0.977 56 E HN 0.348 nan 8.360 nan 0.000 0.483 57 L N -0.069 121.104 121.223 -0.083 0.000 2.717 57 L HA 0.119 4.526 4.340 0.113 0.000 0.239 57 L C 0.802 177.616 176.870 -0.094 0.000 1.086 57 L CA -0.080 54.698 54.840 -0.103 0.000 0.897 57 L CB 0.550 42.496 42.059 -0.187 0.000 1.214 57 L HN 0.017 nan 8.230 nan 0.000 0.508 58 Q N 1.547 121.292 119.800 -0.091 0.000 2.271 58 Q HA -0.036 4.372 4.340 0.113 0.000 0.273 58 Q C -0.123 175.849 176.000 -0.046 0.000 1.051 58 Q CA 0.804 56.566 55.803 -0.069 0.000 0.901 58 Q CB 0.631 29.333 28.738 -0.060 0.000 1.174 58 Q HN 0.235 nan 8.270 nan 0.000 0.385 59 D N 1.043 121.419 120.400 -0.040 0.000 3.077 59 D HA -0.231 4.477 4.640 0.113 0.000 0.217 59 D C 0.188 176.473 176.300 -0.026 0.000 1.162 59 D CA 0.934 54.917 54.000 -0.028 0.000 0.943 59 D CB -0.490 40.297 40.800 -0.022 0.000 1.122 59 D HN 0.561 nan 8.370 nan 0.000 0.413 60 R N 0.794 121.275 120.500 -0.032 0.000 2.441 60 R HA 0.431 4.838 4.340 0.113 0.000 0.284 60 R C 0.196 176.481 176.300 -0.024 0.000 1.070 60 R CA -0.401 55.682 56.100 -0.028 0.000 1.047 60 R CB 0.572 30.853 30.300 -0.033 0.000 1.016 60 R HN 0.034 nan 8.270 nan 0.000 0.477 61 L N 5.567 126.778 121.223 -0.020 0.000 2.331 61 L HA 0.333 4.741 4.340 0.113 0.000 0.278 61 L C 0.103 176.959 176.870 -0.023 0.000 1.106 61 L CA -0.481 54.348 54.840 -0.018 0.000 0.824 61 L CB 1.283 43.334 42.059 -0.014 0.000 1.142 61 L HN 0.546 nan 8.230 nan 0.000 0.443 62 V N 1.333 121.232 119.914 -0.024 0.000 3.156 62 V HA 0.655 4.842 4.120 0.113 0.000 0.310 62 V C -0.598 175.475 176.094 -0.034 0.000 1.234 62 V CA -0.791 61.490 62.300 -0.032 0.000 1.065 62 V CB 2.301 34.106 31.823 -0.031 0.000 1.088 62 V HN 0.300 nan 8.190 nan 0.000 0.451 63 V N 1.234 121.117 119.914 -0.050 0.000 2.357 63 V HA 0.631 4.818 4.120 0.113 0.000 0.284 63 V C -0.338 175.729 176.094 -0.046 0.000 1.018 63 V CA -0.387 61.879 62.300 -0.057 0.000 0.841 63 V CB 1.235 32.992 31.823 -0.111 0.000 0.991 63 V HN 0.749 nan 8.190 nan 0.000 0.437 64 V N 5.783 125.687 119.914 -0.017 0.000 2.448 64 V HA 0.437 4.625 4.120 0.113 0.000 0.295 64 V C -0.284 175.818 176.094 0.014 0.000 1.025 64 V CA -0.754 61.542 62.300 -0.007 0.000 0.859 64 V CB 1.808 33.632 31.823 0.001 0.000 0.988 64 V HN 0.684 nan 8.190 nan 0.000 0.431 65 L N 4.835 126.064 121.223 0.009 0.000 2.315 65 L HA 0.336 4.744 4.340 0.113 0.000 0.283 65 L C 0.610 177.494 176.870 0.023 0.000 1.089 65 L CA 0.567 55.429 54.840 0.037 0.000 0.833 65 L CB 0.572 42.644 42.059 0.022 0.000 1.170 65 L HN 0.863 nan 8.230 nan 0.000 0.442 66 C N 2.794 122.120 119.300 0.043 0.000 3.065 66 C HA 0.217 4.745 4.460 0.113 0.000 0.285 66 C C 1.405 176.411 174.990 0.027 0.000 1.257 66 C CA -0.003 59.033 59.018 0.030 0.000 1.691 66 C CB -0.931 26.830 27.740 0.036 0.000 2.089 66 C HN 0.926 nan 8.230 nan 0.000 0.630 67 N N 1.141 119.864 118.700 0.039 0.000 2.451 67 N HA 0.183 4.991 4.740 0.113 0.000 0.264 67 N C -0.432 175.092 175.510 0.024 0.000 1.167 67 N CA 0.138 53.208 53.050 0.033 0.000 0.898 67 N CB -0.268 38.245 38.487 0.044 0.000 1.176 67 N HN 0.432 nan 8.380 nan 0.000 0.507 68 L N 0.309 121.536 121.223 0.006 0.000 2.357 68 L HA 0.293 4.701 4.340 0.113 0.000 0.273 68 L C 0.854 177.718 176.870 -0.009 0.000 1.080 68 L CA -0.923 53.910 54.840 -0.012 0.000 0.803 68 L CB 1.479 43.509 42.059 -0.049 0.000 1.174 68 L HN 0.123 nan 8.230 nan 0.000 0.443 69 K N 3.943 124.338 120.400 -0.009 0.000 2.436 69 K HA 0.165 4.553 4.320 0.113 0.000 0.282 69 K C -2.265 174.329 176.600 -0.009 0.000 1.044 69 K CA -1.215 55.069 56.287 -0.005 0.000 1.028 69 K CB 0.619 33.117 32.500 -0.003 0.000 0.919 69 K HN 0.210 nan 8.250 nan 0.000 0.474 70 P HA -0.101 nan 4.420 nan 0.000 0.266 70 P C -1.451 175.847 177.300 -0.004 0.000 1.193 70 P CA 0.344 63.442 63.100 -0.004 0.000 0.770 70 P CB 0.420 32.120 31.700 0.000 0.000 0.836 71 Q N 0.021 119.820 119.800 -0.002 0.000 2.295 71 Q HA 0.408 4.816 4.340 0.113 0.000 0.268 71 Q C -1.355 174.651 176.000 0.009 0.000 1.010 71 Q CA -1.143 54.660 55.803 0.000 0.000 0.856 71 Q CB 1.628 30.361 28.738 -0.008 0.000 1.349 71 Q HN 0.160 nan 8.270 nan 0.000 0.412 72 K N 2.973 123.382 120.400 0.015 0.000 2.383 72 K HA 0.286 4.674 4.320 0.113 0.000 0.286 72 K C -0.557 176.062 176.600 0.032 0.000 1.051 72 K CA 0.441 56.746 56.287 0.030 0.000 0.974 72 K CB 0.581 33.098 32.500 0.029 0.000 0.968 72 K HN 0.552 nan 8.250 nan 0.000 0.475 73 M N 3.424 123.055 119.600 0.053 0.000 2.044 73 M HA 0.234 4.782 4.480 0.113 0.000 0.333 73 M C -0.304 176.024 176.300 0.047 0.000 1.004 73 M CA -0.525 54.792 55.300 0.028 0.000 0.954 73 M CB 1.359 33.969 32.600 0.017 0.000 1.468 73 M HN 0.470 nan 8.290 nan 0.000 0.414 74 R N 1.676 122.174 120.500 -0.003 0.000 3.651 74 R HA -0.199 4.209 4.340 0.113 0.000 0.292 74 R C 0.692 177.102 176.300 0.183 0.000 1.161 74 R CA 1.175 57.270 56.100 -0.008 0.000 0.787 74 R CB -2.546 27.559 30.300 -0.324 0.000 1.249 74 R HN 1.229 nan 8.270 nan 0.000 0.476 75 G N -3.032 105.846 108.800 0.130 0.000 2.308 75 G HA2 -0.296 3.732 3.960 0.113 0.000 0.221 75 G HA3 -0.296 3.732 3.960 0.113 0.000 0.221 75 G C 0.067 175.021 174.900 0.091 0.000 1.032 75 G CA -0.276 44.891 45.100 0.111 0.000 0.623 75 G HN 0.372 nan 8.290 nan 0.000 0.506 76 V N 2.022 122.027 119.914 0.151 0.000 2.465 76 V HA 0.512 4.700 4.120 0.113 0.000 0.279 76 V C 0.538 176.675 176.094 0.071 0.000 1.045 76 V CA -0.434 61.912 62.300 0.076 0.000 0.938 76 V CB 1.740 33.593 31.823 0.050 0.000 0.986 76 V HN 0.421 nan 8.190 nan 0.000 0.467 77 E N 3.047 123.269 120.200 0.036 0.000 2.180 77 E HA 0.214 4.632 4.350 0.113 0.000 0.283 77 E C -0.339 176.276 176.600 0.025 0.000 1.061 77 E CA -0.117 56.299 56.400 0.027 0.000 0.861 77 E CB 0.856 30.565 29.700 0.015 0.000 1.056 77 E HN 0.663 nan 8.360 nan 0.000 0.407 78 S N 3.619 119.334 115.700 0.025 0.000 2.475 78 S HA 0.127 4.664 4.470 0.113 0.000 0.281 78 S C 0.077 174.681 174.600 0.006 0.000 1.198 78 S CA -0.428 57.783 58.200 0.019 0.000 1.063 78 S CB 0.831 64.041 63.200 0.017 0.000 0.972 78 S HN 0.594 nan 8.310 nan 0.000 0.486 79 Q N 2.937 122.740 119.800 0.005 0.000 2.225 79 Q HA 0.436 4.844 4.340 0.113 0.000 0.259 79 Q C 0.455 176.453 176.000 -0.002 0.000 0.872 79 Q CA -0.436 55.368 55.803 0.001 0.000 1.042 79 Q CB 0.832 29.572 28.738 0.004 0.000 1.142 79 Q HN 0.821 nan 8.270 nan 0.000 0.463 80 G N 0.369 109.164 108.800 -0.008 0.000 2.337 80 G HA2 0.335 4.363 3.960 0.113 0.000 0.298 80 G HA3 0.335 4.363 3.960 0.113 0.000 0.298 80 G C -1.815 173.070 174.900 -0.025 0.000 1.335 80 G CA -0.865 44.226 45.100 -0.015 0.000 0.875 80 G HN -0.037 nan 8.290 nan 0.000 0.579 81 M N 0.307 119.884 119.600 -0.037 0.000 2.421 81 M HA 0.443 4.991 4.480 0.113 0.000 0.287 81 M C -0.421 175.852 176.300 -0.043 0.000 1.183 81 M CA -0.588 54.682 55.300 -0.050 0.000 0.916 81 M CB 1.715 34.257 32.600 -0.096 0.000 1.701 81 M HN 0.493 nan 8.290 nan 0.000 0.470 82 L N 3.036 124.237 121.223 -0.037 0.000 2.367 82 L HA 0.379 4.787 4.340 0.113 0.000 0.275 82 L C -0.207 176.632 176.870 -0.052 0.000 1.129 82 L CA -0.447 54.369 54.840 -0.039 0.000 0.839 82 L CB 0.309 42.350 42.059 -0.029 0.000 1.133 82 L HN 0.530 nan 8.230 nan 0.000 0.453 83 L N 3.096 124.281 121.223 -0.064 0.000 2.331 83 L HA 0.312 4.719 4.340 0.113 0.000 0.278 83 L C -0.347 176.467 176.870 -0.093 0.000 1.106 83 L CA -0.123 54.671 54.840 -0.077 0.000 0.824 83 L CB 1.142 43.111 42.059 -0.150 0.000 1.142 83 L HN 0.701 nan 8.230 nan 0.000 0.443 84 C N 2.255 121.509 119.300 -0.077 0.000 2.848 84 C HA 0.841 5.368 4.460 0.113 0.000 0.317 84 C C 0.362 175.303 174.990 -0.083 0.000 1.260 84 C CA -0.861 58.103 59.018 -0.089 0.000 1.656 84 C CB 1.720 29.398 27.740 -0.104 0.000 2.174 84 C HN 0.858 nan 8.230 nan 0.000 0.479 85 A N 1.582 124.351 122.820 -0.085 0.000 2.312 85 A HA 0.895 5.282 4.320 0.113 0.000 0.326 85 A C -0.186 177.359 177.584 -0.065 0.000 1.172 85 A CA -0.145 51.854 52.037 -0.064 0.000 0.821 85 A CB 0.642 19.608 19.000 -0.058 0.000 1.166 85 A HN 1.394 nan 8.150 nan 0.000 0.493 86 S N 0.761 116.437 115.700 -0.040 0.000 2.550 86 S HA 0.774 5.312 4.470 0.113 0.000 0.270 86 S C -1.077 173.519 174.600 -0.008 0.000 1.145 86 S CA -0.545 57.628 58.200 -0.044 0.000 0.852 86 S CB 0.953 64.111 63.200 -0.071 0.000 1.119 86 S HN 0.640 nan 8.310 nan 0.000 0.465 87 I N 1.296 121.868 120.570 0.003 0.000 2.534 87 I HA 0.373 4.611 4.170 0.113 0.000 0.288 87 I C -0.560 175.577 176.117 0.034 0.000 1.077 87 I CA -0.299 61.013 61.300 0.020 0.000 1.051 87 I CB 2.124 40.138 38.000 0.022 0.000 1.234 87 I HN 0.738 nan 8.210 nan 0.000 0.425 88 E N 5.512 125.732 120.200 0.034 0.000 1.963 88 E HA 0.358 4.776 4.350 0.113 0.000 0.274 88 E C -0.083 176.540 176.600 0.039 0.000 1.061 88 E CA -0.102 56.324 56.400 0.044 0.000 0.847 88 E CB 1.173 30.897 29.700 0.040 0.000 1.083 88 E HN 0.857 nan 8.360 nan 0.000 0.402 89 G N 2.705 111.532 108.800 0.045 0.000 2.945 89 G HA2 0.147 4.175 3.960 0.113 0.000 0.156 89 G HA3 0.147 4.175 3.960 0.113 0.000 0.156 89 G C 0.941 175.861 174.900 0.034 0.000 1.375 89 G CA -0.392 44.730 45.100 0.036 0.000 1.039 89 G HN 0.424 nan 8.290 nan 0.000 0.586 90 I N 1.016 121.603 120.570 0.028 0.000 2.335 90 I HA -0.042 4.196 4.170 0.113 0.000 0.251 90 I C 0.656 176.788 176.117 0.026 0.000 1.129 90 I CA 0.824 62.137 61.300 0.022 0.000 1.402 90 I CB -0.452 37.558 38.000 0.016 0.000 1.069 90 I HN 0.165 nan 8.210 nan 0.000 0.424 91 N N -0.309 118.414 118.700 0.038 0.000 2.357 91 N HA 0.344 5.152 4.740 0.113 0.000 0.284 91 N C -0.470 175.096 175.510 0.095 0.000 1.236 91 N CA -0.811 52.268 53.050 0.048 0.000 0.774 91 N CB 1.750 40.253 38.487 0.027 0.000 1.534 91 N HN -0.081 nan 8.380 nan 0.000 0.478 92 R N 0.539 121.130 120.500 0.152 0.000 2.694 92 R HA 0.129 4.537 4.340 0.113 0.000 0.268 92 R C -0.547 175.954 176.300 0.336 0.000 1.061 92 R CA 0.391 56.633 56.100 0.237 0.000 1.133 92 R CB 0.493 31.009 30.300 0.360 0.000 1.020 92 R HN 0.467 nan 8.270 nan 0.000 0.475 93 Q N 2.155 122.080 119.800 0.208 0.000 2.292 93 Q HA 0.453 4.861 4.340 0.113 0.000 0.270 93 Q C -1.611 174.382 176.000 -0.012 0.000 1.024 93 Q CA -0.880 55.024 55.803 0.168 0.000 0.768 93 Q CB 2.657 31.452 28.738 0.094 0.000 1.250 93 Q HN 0.324 nan 8.270 nan 0.000 0.447 94 V N 1.995 121.846 119.914 -0.105 0.000 2.841 94 V HA 0.510 4.698 4.120 0.113 0.000 0.310 94 V C -0.879 175.138 176.094 -0.128 0.000 1.090 94 V CA -0.768 61.359 62.300 -0.288 0.000 0.930 94 V CB 2.382 33.719 31.823 -0.809 0.000 1.014 94 V HN 0.745 nan 8.190 nan 0.000 0.425 95 E N 4.497 124.636 120.200 -0.102 0.000 2.290 95 E HA 0.416 4.834 4.350 0.113 0.000 0.274 95 E C -2.904 173.656 176.600 -0.066 0.000 0.889 95 E CA -1.825 54.544 56.400 -0.051 0.000 0.760 95 E CB 3.341 33.025 29.700 -0.027 0.000 1.206 95 E HN 0.444 nan 8.360 nan 0.000 0.419 96 P HA 0.107 nan 4.420 nan 0.000 0.275 96 P C -0.256 177.005 177.300 -0.064 0.000 1.228 96 P CA -0.236 62.829 63.100 -0.059 0.000 0.786 96 P CB 0.957 32.633 31.700 -0.040 0.000 0.927 97 L N 2.438 123.609 121.223 -0.086 0.000 2.439 97 L HA 0.184 4.592 4.340 0.113 0.000 0.269 97 L C 0.686 177.508 176.870 -0.079 0.000 1.179 97 L CA 0.299 55.078 54.840 -0.101 0.000 0.828 97 L CB -0.002 41.961 42.059 -0.160 0.000 1.106 97 L HN 0.268 nan 8.230 nan 0.000 0.467 98 D N 2.914 123.273 120.400 -0.069 0.000 2.308 98 D HA 0.374 5.082 4.640 0.113 0.000 0.242 98 D C -2.385 173.884 176.300 -0.052 0.000 1.059 98 D CA -1.350 52.619 54.000 -0.051 0.000 0.830 98 D CB 1.846 42.624 40.800 -0.037 0.000 1.161 98 D HN 0.164 nan 8.370 nan 0.000 0.494 99 P HA 0.203 nan 4.420 nan 0.000 0.274 99 P C -2.369 174.914 177.300 -0.030 0.000 1.237 99 P CA -1.124 61.953 63.100 -0.038 0.000 0.793 99 P CB -0.010 31.674 31.700 -0.026 0.000 0.977 100 P HA 0.020 nan 4.420 nan 0.000 0.269 100 P C -0.611 176.682 177.300 -0.013 0.000 1.215 100 P CA 0.008 63.096 63.100 -0.022 0.000 0.780 100 P CB 0.277 31.963 31.700 -0.023 0.000 0.898 101 A N 1.560 124.374 122.820 -0.010 0.000 2.546 101 A HA 0.392 4.780 4.320 0.113 0.000 0.243 101 A C 1.453 179.036 177.584 -0.001 0.000 1.063 101 A CA 0.746 52.779 52.037 -0.006 0.000 0.757 101 A CB -1.484 17.514 19.000 -0.005 0.000 0.991 101 A HN 0.946 nan 8.150 nan 0.000 0.503 102 G N 1.677 110.477 108.800 0.000 0.000 2.132 102 G HA2 -0.127 3.901 3.960 0.113 0.000 0.234 102 G HA3 -0.127 3.901 3.960 0.113 0.000 0.234 102 G C 0.397 175.301 174.900 0.008 0.000 0.989 102 G CA 0.567 45.670 45.100 0.004 0.000 0.676 102 G HN 2.018 nan 8.290 nan 0.000 0.522 103 S N -0.536 115.168 115.700 0.006 0.000 2.617 103 S HA 0.885 5.423 4.470 0.113 0.000 0.269 103 S C 0.296 174.903 174.600 0.013 0.000 1.292 103 S CA 0.354 58.561 58.200 0.012 0.000 1.010 103 S CB 2.436 65.641 63.200 0.008 0.000 0.944 103 S HN 1.921 nan 8.310 nan 0.000 0.536 104 A N 1.146 123.978 122.820 0.021 0.000 2.423 104 A HA 0.827 5.214 4.320 0.113 0.000 0.304 104 A C -3.084 174.514 177.584 0.024 0.000 1.104 104 A CA -2.447 49.601 52.037 0.019 0.000 0.757 104 A CB 0.497 19.509 19.000 0.020 0.000 1.313 104 A HN 0.618 nan 8.150 nan 0.000 0.423 105 P HA 0.232 nan 4.420 nan 0.000 0.261 105 P C 1.089 178.406 177.300 0.030 0.000 1.173 105 P CA 2.400 65.512 63.100 0.020 0.000 0.760 105 P CB 0.552 32.260 31.700 0.013 0.000 0.783 106 G N 2.103 110.926 108.800 0.038 0.000 2.268 106 G HA2 -0.249 3.778 3.960 0.113 0.000 0.240 106 G HA3 -0.249 3.778 3.960 0.113 0.000 0.240 106 G C 0.090 175.036 174.900 0.078 0.000 1.010 106 G CA -0.325 44.804 45.100 0.049 0.000 0.618 106 G HN 0.559 nan 8.290 nan 0.000 0.516 107 E N 1.248 121.498 120.200 0.083 0.000 2.502 107 E HA 0.121 4.539 4.350 0.113 0.000 0.261 107 E C 0.471 177.188 176.600 0.195 0.000 0.974 107 E CA -0.092 56.382 56.400 0.123 0.000 0.936 107 E CB 0.223 29.981 29.700 0.096 0.000 0.926 107 E HN 0.539 nan 8.360 nan 0.000 0.459 108 H N 2.769 121.916 119.070 0.127 0.000 2.975 108 H HA 0.079 4.702 4.556 0.111 0.000 0.303 108 H C -0.781 174.722 175.328 0.291 0.000 1.023 108 H CA -0.503 55.661 56.048 0.194 0.000 1.473 108 H CB 0.428 30.304 29.762 0.190 0.000 1.498 108 H HN 0.107 nan 8.280 nan 0.000 0.549 109 V N 7.978 127.981 119.914 0.149 0.000 2.398 109 V HA 0.259 4.446 4.120 0.113 0.000 0.286 109 V C -0.454 175.614 176.094 -0.043 0.000 1.026 109 V CA -0.277 62.023 62.300 -0.002 0.000 0.868 109 V CB 0.655 32.506 31.823 0.047 0.000 0.982 109 V HN 0.631 nan 8.190 nan 0.000 0.443 110 F N 3.068 122.893 119.950 -0.208 0.000 2.715 110 F HA 0.859 5.453 4.527 0.112 0.000 0.318 110 F C -0.887 174.802 175.800 -0.185 0.000 1.141 110 F CA -1.449 56.419 58.000 -0.219 0.000 0.950 110 F CB 1.283 40.035 39.000 -0.414 0.000 1.374 110 F HN 0.134 nan 8.300 nan 0.000 0.477 111 V N 1.691 121.544 119.914 -0.102 0.000 2.481 111 V HA 0.283 4.471 4.120 0.113 0.000 0.286 111 V C 0.174 176.373 176.094 0.175 0.000 1.042 111 V CA -1.044 61.091 62.300 -0.274 0.000 0.928 111 V CB 1.261 32.852 31.823 -0.386 0.000 0.986 111 V HN 0.803 nan 8.190 nan 0.000 0.462 112 K N 2.985 123.439 120.400 0.090 0.000 2.491 112 K HA 0.247 4.635 4.320 0.113 0.000 0.279 112 K C 1.196 177.916 176.600 0.201 0.000 1.026 112 K CA 1.238 57.645 56.287 0.200 0.000 1.070 112 K CB -0.114 32.441 32.500 0.093 0.000 0.887 112 K HN 1.113 nan 8.250 nan 0.000 0.481 113 G N 3.574 112.443 108.800 0.114 0.000 2.195 113 G HA2 -0.273 3.755 3.960 0.113 0.000 0.246 113 G HA3 -0.273 3.755 3.960 0.113 0.000 0.246 113 G C -0.159 174.487 174.900 -0.423 0.000 0.984 113 G CA 0.306 45.319 45.100 -0.145 0.000 0.633 113 G HN 0.663 nan 8.290 nan 0.000 0.525 114 Y N 0.237 120.566 120.300 0.048 0.000 2.577 114 Y HA 0.464 5.082 4.550 0.113 0.000 0.307 114 Y C 1.335 177.225 175.900 -0.016 0.000 0.940 114 Y CA 0.028 58.123 58.100 -0.008 0.000 1.132 114 Y CB 0.628 39.044 38.460 -0.073 0.000 1.184 114 Y HN 0.357 nan 8.280 nan 0.000 0.611 115 E N 0.598 120.750 120.200 -0.079 0.000 2.190 115 E HA -0.056 4.362 4.350 0.113 0.000 0.191 115 E C 1.208 177.743 176.600 -0.108 0.000 0.978 115 E CA 0.714 56.893 56.400 -0.369 0.000 0.839 115 E CB 0.400 29.521 29.700 -0.965 0.000 0.787 115 E HN 0.464 nan 8.360 nan 0.000 0.473 116 K N 0.213 120.557 120.400 -0.093 0.000 2.365 116 K HA 0.099 4.486 4.320 0.113 0.000 0.197 116 K C 0.908 177.496 176.600 -0.021 0.000 1.042 116 K CA 0.316 56.565 56.287 -0.063 0.000 0.987 116 K CB 0.345 32.802 32.500 -0.073 0.000 0.779 116 K HN -0.014 nan 8.250 nan 0.000 0.484 117 G N 1.658 110.472 108.800 0.023 0.000 2.380 117 G HA2 -0.065 3.963 3.960 0.113 0.000 0.242 117 G HA3 -0.065 3.963 3.960 0.113 0.000 0.242 117 G C -0.729 174.188 174.900 0.027 0.000 1.298 117 G CA -0.206 44.917 45.100 0.039 0.000 0.878 117 G HN 0.191 nan 8.290 nan 0.000 0.542 118 Q N 1.968 121.774 119.800 0.010 0.000 2.267 118 Q HA 0.211 4.619 4.340 0.113 0.000 0.255 118 Q C -1.948 174.062 176.000 0.016 0.000 0.923 118 Q CA -1.335 54.467 55.803 -0.001 0.000 0.925 118 Q CB 1.317 30.049 28.738 -0.010 0.000 1.195 118 Q HN 0.366 nan 8.270 nan 0.000 0.417 119 P HA 0.004 nan 4.420 nan 0.000 0.272 119 P C -1.103 176.212 177.300 0.026 0.000 1.240 119 P CA -0.304 62.818 63.100 0.037 0.000 0.791 119 P CB 0.571 32.300 31.700 0.049 0.000 0.978 120 D N 0.257 120.675 120.400 0.031 0.000 2.382 120 D HA -0.018 4.689 4.640 0.113 0.000 0.245 120 D C 1.284 177.598 176.300 0.022 0.000 1.120 120 D CA 0.034 54.048 54.000 0.024 0.000 0.890 120 D CB 0.311 41.128 40.800 0.028 0.000 1.201 120 D HN 0.457 nan 8.370 nan 0.000 0.433 121 E N 1.138 121.347 120.200 0.015 0.000 2.085 121 E HA -0.195 4.222 4.350 0.113 0.000 0.194 121 E C -0.049 176.560 176.600 0.015 0.000 0.994 121 E CA 1.095 57.502 56.400 0.012 0.000 0.801 121 E CB 0.352 30.057 29.700 0.008 0.000 0.743 121 E HN 0.534 nan 8.360 nan 0.000 0.453 122 E N -0.462 119.749 120.200 0.017 0.000 2.343 122 E HA 0.189 4.607 4.350 0.113 0.000 0.286 122 E C -1.403 175.210 176.600 0.021 0.000 0.915 122 E CA -0.394 56.017 56.400 0.018 0.000 0.784 122 E CB 0.978 30.685 29.700 0.012 0.000 1.251 122 E HN 0.053 nan 8.360 nan 0.000 0.407 123 L N 4.050 125.289 121.223 0.028 0.000 2.462 123 L HA 0.215 4.623 4.340 0.113 0.000 0.272 123 L C 0.177 177.062 176.870 0.026 0.000 1.166 123 L CA 0.306 55.167 54.840 0.035 0.000 0.880 123 L CB 0.167 42.258 42.059 0.053 0.000 1.142 123 L HN 0.329 nan 8.230 nan 0.000 0.473 124 K N 5.044 125.460 120.400 0.026 0.000 2.262 124 K HA 0.219 4.607 4.320 0.113 0.000 0.282 124 K C -1.675 174.939 176.600 0.024 0.000 1.066 124 K CA -1.594 54.705 56.287 0.020 0.000 0.901 124 K CB 1.292 33.803 32.500 0.017 0.000 1.089 124 K HN 0.231 nan 8.250 nan 0.000 0.476 125 P HA -0.252 nan 4.420 nan 0.000 0.215 125 P C 0.515 177.829 177.300 0.024 0.000 1.163 125 P CA 1.476 64.588 63.100 0.021 0.000 0.894 125 P CB 0.267 31.973 31.700 0.011 0.000 0.791 126 K N -0.457 119.954 120.400 0.018 0.000 2.059 126 K HA -0.215 4.173 4.320 0.113 0.000 0.212 126 K C 1.946 178.558 176.600 0.019 0.000 1.050 126 K CA 1.737 58.034 56.287 0.016 0.000 0.927 126 K CB -0.382 32.125 32.500 0.013 0.000 0.714 126 K HN -0.025 nan 8.250 nan 0.000 0.447 127 K N 0.976 121.388 120.400 0.021 0.000 2.283 127 K HA -0.004 4.384 4.320 0.113 0.000 0.202 127 K C -0.173 176.443 176.600 0.027 0.000 1.048 127 K CA 0.677 56.977 56.287 0.021 0.000 0.948 127 K CB -0.017 32.495 32.500 0.021 0.000 0.742 127 K HN 0.110 nan 8.250 nan 0.000 0.458 128 K N -0.414 120.009 120.400 0.039 0.000 3.177 128 K HA -0.199 4.189 4.320 0.113 0.000 0.266 128 K C 0.720 177.351 176.600 0.051 0.000 0.937 128 K CA 0.473 56.792 56.287 0.054 0.000 0.702 128 K CB -1.933 30.591 32.500 0.040 0.000 1.365 128 K HN 0.069 nan 8.250 nan 0.000 0.466 129 V N 0.118 120.067 119.914 0.058 0.000 2.427 129 V HA -0.229 3.959 4.120 0.113 0.000 0.248 129 V C 1.743 177.850 176.094 0.021 0.000 1.051 129 V CA 2.106 64.424 62.300 0.030 0.000 1.048 129 V CB -0.280 31.563 31.823 0.033 0.000 0.666 129 V HN 0.534 nan 8.190 nan 0.000 0.456 130 F N 2.133 122.065 119.950 -0.030 0.000 2.075 130 F HA -0.176 4.423 4.527 0.121 0.000 0.297 130 F C 2.554 178.298 175.800 -0.093 0.000 1.113 130 F CA 2.332 60.312 58.000 -0.032 0.000 1.218 130 F CB -0.428 38.583 39.000 0.018 0.000 0.984 130 F HN 0.387 nan 8.300 nan 0.000 0.472 131 E N 0.775 121.038 120.200 0.106 0.000 2.153 131 E HA -0.236 4.181 4.350 0.113 0.000 0.194 131 E C 1.907 178.414 176.600 -0.156 0.000 0.988 131 E CA 1.470 57.859 56.400 -0.017 0.000 0.811 131 E CB -0.821 28.935 29.700 0.093 0.000 0.746 131 E HN 0.512 nan 8.360 nan 0.000 0.466 132 K N 0.468 120.794 120.400 -0.124 0.000 2.217 132 K HA 0.068 4.456 4.320 0.113 0.000 0.202 132 K C 2.376 178.871 176.600 -0.175 0.000 1.051 132 K CA 0.587 56.808 56.287 -0.111 0.000 0.952 132 K CB -0.025 32.443 32.500 -0.052 0.000 0.736 132 K HN 0.098 nan 8.250 nan 0.000 0.453 133 L N 0.792 121.818 121.223 -0.328 0.000 2.131 133 L HA -0.126 4.282 4.340 0.113 0.000 0.206 133 L C 2.704 179.013 176.870 -0.935 0.000 1.087 133 L CA 0.915 55.492 54.840 -0.438 0.000 0.767 133 L CB -0.231 41.457 42.059 -0.617 0.000 0.917 133 L HN 0.237 nan 8.230 nan 0.000 0.441 134 Q N 0.447 119.551 119.800 -1.161 0.000 2.234 134 Q HA -0.213 4.194 4.340 0.113 0.000 0.206 134 Q C 2.104 177.875 176.000 -0.382 0.000 0.980 134 Q CA 1.414 56.598 55.803 -1.032 0.000 0.869 134 Q CB -0.028 28.347 28.738 -0.606 0.000 0.912 134 Q HN 0.511 nan 8.270 nan 0.000 0.436 135 A N 0.388 123.047 122.820 -0.269 0.000 2.178 135 A HA -0.144 4.244 4.320 0.113 0.000 0.218 135 A C 0.997 178.514 177.584 -0.111 0.000 1.157 135 A CA 1.481 53.440 52.037 -0.130 0.000 0.689 135 A CB 0.026 18.965 19.000 -0.102 0.000 0.787 135 A HN 0.447 nan 8.150 nan 0.000 0.465 136 D N -1.717 118.601 120.400 -0.138 0.000 2.513 136 D HA 0.194 4.902 4.640 0.113 0.000 0.222 136 D C -0.777 175.589 176.300 0.111 0.000 1.210 136 D CA -0.239 53.674 54.000 -0.146 0.000 0.825 136 D CB 0.208 40.723 40.800 -0.474 0.000 1.037 136 D HN 0.205 nan 8.370 nan 0.000 0.506 137 F N 1.978 121.962 119.950 0.057 0.000 2.412 137 F HA 0.422 5.016 4.527 0.111 0.000 0.348 137 F C 0.721 176.553 175.800 0.052 0.000 1.102 137 F CA -0.617 57.455 58.000 0.120 0.000 1.196 137 F CB 0.913 39.964 39.000 0.086 0.000 1.144 137 F HN -0.312 nan 8.300 nan 0.000 0.541 138 K N 2.865 123.405 120.400 0.234 0.000 2.598 138 K HA 0.396 4.784 4.320 0.113 0.000 0.271 138 K C -2.015 174.627 176.600 0.070 0.000 0.947 138 K CA -0.689 55.666 56.287 0.114 0.000 0.854 138 K CB 1.627 34.172 32.500 0.074 0.000 1.401 138 K HN 0.292 nan 8.250 nan 0.000 0.415 139 I N 3.682 124.274 120.570 0.037 0.000 2.325 139 I HA 0.110 4.347 4.170 0.113 0.000 0.291 139 I C 1.007 177.135 176.117 0.018 0.000 1.019 139 I CA -0.045 61.266 61.300 0.017 0.000 1.302 139 I CB 0.631 38.631 38.000 0.000 0.000 1.401 139 I HN 0.769 nan 8.210 nan 0.000 0.485 140 S N 6.072 121.784 115.700 0.019 0.000 2.598 140 S HA 0.080 4.618 4.470 0.113 0.000 0.256 140 S C 0.998 175.603 174.600 0.008 0.000 1.350 140 S CA -0.227 57.981 58.200 0.014 0.000 0.984 140 S CB 0.924 64.132 63.200 0.014 0.000 0.930 140 S HN 0.555 nan 8.310 nan 0.000 0.577 141 E N 0.663 120.866 120.200 0.006 0.000 2.409 141 E HA -0.055 4.362 4.350 0.113 0.000 0.198 141 E C 0.924 177.526 176.600 0.003 0.000 1.024 141 E CA 0.626 57.029 56.400 0.004 0.000 0.861 141 E CB -0.143 29.558 29.700 0.003 0.000 0.788 141 E HN 0.687 nan 8.360 nan 0.000 0.521 142 E N -0.861 119.341 120.200 0.003 0.000 2.476 142 E HA 0.074 4.491 4.350 0.113 0.000 0.196 142 E C 0.416 177.016 176.600 -0.001 0.000 1.029 142 E CA -0.214 56.187 56.400 0.001 0.000 0.896 142 E CB -0.155 29.546 29.700 0.001 0.000 1.012 142 E HN 0.088 nan 8.360 nan 0.000 0.475 143 C N 1.442 120.742 119.300 -0.001 0.000 4.529 143 C HA -0.135 4.392 4.460 0.113 0.000 0.296 143 C C 0.146 175.131 174.990 -0.008 0.000 1.353 143 C CA -0.263 58.752 59.018 -0.005 0.000 2.011 143 C CB -2.325 25.410 27.740 -0.007 0.000 1.235 143 C HN 0.338 nan 8.230 nan 0.000 0.784 144 I N 0.690 121.260 120.570 -0.000 0.000 2.378 144 I HA 0.567 4.805 4.170 0.113 0.000 0.291 144 I C 0.835 176.963 176.117 0.020 0.000 0.992 144 I CA -0.796 60.506 61.300 0.004 0.000 1.154 144 I CB 1.089 39.095 38.000 0.011 0.000 1.315 144 I HN 0.402 nan 8.210 nan 0.000 0.448 145 A N 7.410 130.237 122.820 0.013 0.000 2.492 145 A HA 0.432 4.819 4.320 0.113 0.000 0.254 145 A C 0.119 177.832 177.584 0.215 0.000 1.091 145 A CA 0.005 52.060 52.037 0.029 0.000 0.768 145 A CB 0.175 19.091 19.000 -0.140 0.000 1.028 145 A HN 0.786 nan 8.150 nan 0.000 0.498 146 Q N 0.192 120.127 119.800 0.224 0.000 2.495 146 Q HA 0.524 4.932 4.340 0.113 0.000 0.287 146 Q C -1.559 174.648 176.000 0.345 0.000 1.078 146 Q CA -0.541 55.406 55.803 0.239 0.000 0.793 146 Q CB 2.352 31.160 28.738 0.117 0.000 1.459 146 Q HN 0.800 nan 8.270 nan 0.000 0.422 147 W N 2.030 123.367 121.300 0.062 0.000 2.554 147 W HA 0.372 5.100 4.660 0.113 0.000 0.324 147 W C -0.688 175.862 176.519 0.051 0.000 1.018 147 W CA -0.548 56.893 57.345 0.159 0.000 1.243 147 W CB 0.879 30.377 29.460 0.062 0.000 1.345 147 W HN 0.657 nan 8.180 nan 0.000 0.441 148 K N 6.011 126.094 120.400 -0.529 0.000 3.148 148 K HA -0.321 4.066 4.320 0.113 0.000 0.267 148 K C 0.258 176.726 176.600 -0.219 0.000 0.996 148 K CA 1.355 57.310 56.287 -0.552 0.000 0.737 148 K CB -1.030 30.867 32.500 -1.006 0.000 1.308 148 K HN 0.871 nan 8.250 nan 0.000 0.470 149 Q N -2.325 117.419 119.800 -0.093 0.000 2.481 149 Q HA -0.203 4.205 4.340 0.113 0.000 0.272 149 Q C -0.800 175.206 176.000 0.010 0.000 1.157 149 Q CA 1.518 57.306 55.803 -0.025 0.000 0.935 149 Q CB -1.481 27.233 28.738 -0.041 0.000 1.338 149 Q HN 0.505 nan 8.270 nan 0.000 0.494 150 T N 0.673 115.256 114.554 0.049 0.000 2.848 150 T HA 0.365 4.783 4.350 0.113 0.000 0.285 150 T C -0.132 174.594 174.700 0.043 0.000 0.995 150 T CA -0.921 61.222 62.100 0.072 0.000 0.970 150 T CB 1.116 70.078 68.868 0.156 0.000 0.976 150 T HN 0.083 nan 8.240 nan 0.000 0.441 151 N N 1.906 120.616 118.700 0.016 0.000 2.447 151 N HA 0.193 5.000 4.740 0.113 0.000 0.263 151 N C -0.594 174.860 175.510 -0.093 0.000 1.226 151 N CA 0.181 53.227 53.050 -0.007 0.000 0.906 151 N CB -0.048 38.428 38.487 -0.017 0.000 1.060 151 N HN 0.458 nan 8.380 nan 0.000 0.468 152 F N 2.339 122.221 119.950 -0.113 0.000 2.389 152 F HA 0.390 4.989 4.527 0.120 0.000 0.337 152 F C 1.095 176.723 175.800 -0.288 0.000 1.112 152 F CA -0.108 57.772 58.000 -0.200 0.000 1.192 152 F CB 0.557 39.437 39.000 -0.200 0.000 1.185 152 F HN 0.379 nan 8.300 nan 0.000 0.552 153 M N 0.590 119.998 119.600 -0.321 0.000 3.644 153 M HA 0.646 5.194 4.480 0.113 0.000 0.311 153 M C -1.350 174.563 176.300 -0.645 0.000 1.411 153 M CA -0.824 54.220 55.300 -0.427 0.000 0.878 153 M CB 2.249 34.588 32.600 -0.436 0.000 1.848 153 M HN 0.487 nan 8.290 nan 0.000 0.502 154 T N -2.710 111.602 114.554 -0.404 0.000 2.696 154 T HA 0.529 4.946 4.350 0.113 0.000 0.291 154 T C 0.156 174.858 174.700 0.004 0.000 1.095 154 T CA -0.746 61.258 62.100 -0.160 0.000 1.026 154 T CB 1.971 70.825 68.868 -0.023 0.000 1.390 154 T HN 0.802 nan 8.240 nan 0.000 0.513 155 K N -0.116 120.381 120.400 0.163 0.000 2.147 155 K HA 0.184 4.572 4.320 0.113 0.000 0.205 155 K C 1.645 178.287 176.600 0.070 0.000 1.049 155 K CA 1.181 57.557 56.287 0.149 0.000 0.936 155 K CB -0.424 32.158 32.500 0.137 0.000 0.722 155 K HN 0.429 nan 8.250 nan 0.000 0.446 156 L N -0.160 121.088 121.223 0.041 0.000 2.611 156 L HA 0.205 4.612 4.340 0.113 0.000 0.229 156 L C 0.661 177.529 176.870 -0.002 0.000 1.137 156 L CA -0.231 54.621 54.840 0.019 0.000 0.901 156 L CB -0.238 41.832 42.059 0.018 0.000 1.098 156 L HN 0.300 nan 8.230 nan 0.000 0.456 157 G N -0.313 108.474 108.800 -0.023 0.000 2.347 157 G HA2 -0.072 3.955 3.960 0.113 0.000 0.477 157 G HA3 -0.072 3.955 3.960 0.113 0.000 0.477 157 G C -0.579 174.278 174.900 -0.073 0.000 1.349 157 G CA -0.368 44.709 45.100 -0.038 0.000 1.000 157 G HN 0.083 nan 8.290 nan 0.000 0.605 158 S N -0.288 115.375 115.700 -0.061 0.000 2.585 158 S HA 0.634 5.172 4.470 0.113 0.000 0.273 158 S C 0.583 175.152 174.600 -0.051 0.000 1.339 158 S CA -0.659 57.502 58.200 -0.065 0.000 1.028 158 S CB 0.963 64.141 63.200 -0.038 0.000 0.906 158 S HN 0.800 nan 8.310 nan 0.000 0.528 159 I N 2.835 123.379 120.570 -0.044 0.000 2.428 159 I HA 0.392 4.630 4.170 0.113 0.000 0.289 159 I C 0.880 176.969 176.117 -0.047 0.000 1.019 159 I CA 0.210 61.478 61.300 -0.054 0.000 1.351 159 I CB 0.539 38.494 38.000 -0.075 0.000 1.412 159 I HN 1.027 nan 8.210 nan 0.000 0.513 160 S N 5.617 121.286 115.700 -0.053 0.000 2.794 160 S HA 0.817 5.355 4.470 0.113 0.000 0.299 160 S C -0.538 174.032 174.600 -0.051 0.000 1.179 160 S CA -0.748 57.425 58.200 -0.044 0.000 0.838 160 S CB 2.042 65.225 63.200 -0.028 0.000 1.206 160 S HN 0.809 nan 8.310 nan 0.000 0.523 161 C N -0.452 118.824 119.300 -0.039 0.000 3.080 161 C HA 0.698 5.226 4.460 0.113 0.000 0.307 161 C C 1.360 176.337 174.990 -0.022 0.000 1.311 161 C CA -0.659 58.337 59.018 -0.037 0.000 1.533 161 C CB 1.028 28.744 27.740 -0.041 0.000 1.970 161 C HN 1.203 nan 8.230 nan 0.000 0.467 162 K N 0.821 121.211 120.400 -0.016 0.000 2.026 162 K HA -0.093 4.295 4.320 0.113 0.000 0.208 162 K C 1.409 178.008 176.600 -0.003 0.000 1.048 162 K CA 2.477 58.759 56.287 -0.007 0.000 0.929 162 K CB -0.008 32.491 32.500 -0.001 0.000 0.713 162 K HN 1.011 nan 8.250 nan 0.000 0.439 163 S N -1.591 114.108 115.700 -0.002 0.000 2.702 163 S HA 0.151 4.688 4.470 0.113 0.000 0.257 163 S C 0.354 174.956 174.600 0.003 0.000 0.981 163 S CA -0.630 57.572 58.200 0.002 0.000 1.414 163 S CB -0.109 63.096 63.200 0.008 0.000 1.239 163 S HN 0.125 nan 8.310 nan 0.000 0.676 164 L N 4.181 125.404 121.223 -0.000 0.000 2.511 164 L HA 0.261 4.669 4.340 0.113 0.000 0.239 164 L C 0.525 177.395 176.870 0.001 0.000 1.400 164 L CA -0.232 54.608 54.840 0.001 0.000 1.226 164 L CB -0.540 41.516 42.059 -0.005 0.000 1.475 164 L HN 0.342 nan 8.230 nan 0.000 0.428 165 K N -0.398 120.004 120.400 0.003 0.000 2.436 165 K HA 0.288 4.676 4.320 0.113 0.000 0.275 165 K C 1.047 177.651 176.600 0.008 0.000 0.999 165 K CA 0.242 56.532 56.287 0.004 0.000 0.980 165 K CB 0.443 32.945 32.500 0.004 0.000 0.919 165 K HN 0.352 nan 8.250 nan 0.000 0.484 166 G N 1.332 110.138 108.800 0.010 0.000 2.168 166 G HA2 -0.266 3.762 3.960 0.113 0.000 0.263 166 G HA3 -0.266 3.762 3.960 0.113 0.000 0.263 166 G C 0.442 175.352 174.900 0.016 0.000 0.977 166 G CA 0.114 45.221 45.100 0.013 0.000 0.659 166 G HN 1.045 nan 8.290 nan 0.000 0.533 167 G N -0.797 108.012 108.800 0.015 0.000 2.557 167 G HA2 0.543 4.571 3.960 0.113 0.000 0.292 167 G HA3 0.543 4.571 3.960 0.113 0.000 0.292 167 G C 0.050 174.967 174.900 0.029 0.000 1.237 167 G CA -0.386 44.724 45.100 0.017 0.000 0.978 167 G HN 0.304 nan 8.290 nan 0.000 0.498 168 N N -1.145 117.576 118.700 0.034 0.000 2.476 168 N HA 0.380 5.188 4.740 0.113 0.000 0.276 168 N C -0.690 174.853 175.510 0.055 0.000 1.204 168 N CA -0.337 52.753 53.050 0.066 0.000 0.974 168 N CB 1.990 40.521 38.487 0.073 0.000 1.204 168 N HN 0.224 nan 8.380 nan 0.000 0.543 169 I N 0.921 121.557 120.570 0.110 0.000 2.355 169 I HA 0.182 4.420 4.170 0.113 0.000 0.288 169 I C 0.100 176.338 176.117 0.201 0.000 0.999 169 I CA -0.244 61.093 61.300 0.062 0.000 1.163 169 I CB 1.069 39.008 38.000 -0.103 0.000 1.316 169 I HN 0.517 nan 8.210 nan 0.000 0.454 170 S N 5.715 121.499 115.700 0.139 0.000 2.661 170 S HA 0.578 5.116 4.470 0.113 0.000 0.285 170 S C -0.190 174.477 174.600 0.112 0.000 1.138 170 S CA -0.757 57.556 58.200 0.188 0.000 0.855 170 S CB 2.254 65.509 63.200 0.092 0.000 1.136 170 S HN 0.348 nan 8.310 nan 0.000 0.484 171 L N 0.652 121.911 121.223 0.059 0.000 2.638 171 L HA 0.457 4.865 4.340 0.113 0.000 0.232 171 L C 0.249 177.083 176.870 -0.061 0.000 1.099 171 L CA 0.919 55.721 54.840 -0.062 0.000 0.883 171 L CB -1.413 40.508 42.059 -0.229 0.000 1.136 171 L HN 0.864 nan 8.230 nan 0.000 0.492 172 E N 0.000 120.177 120.200 -0.038 0.000 2.725 172 E HA 0.000 4.418 4.350 0.113 0.000 0.291 172 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 172 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440