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 2v47_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 R N 1.933 122.431 120.500 -0.003 0.000 2.868 3 R HA 0.696 5.036 4.340 0.000 0.000 0.289 3 R C -0.395 175.903 176.300 -0.004 0.000 1.443 3 R CA -0.299 55.799 56.100 -0.003 0.000 1.651 3 R CB -0.090 30.208 30.300 -0.003 0.000 1.242 3 R HN 0.332 nan 8.270 nan 0.000 0.621 4 A N 4.348 127.165 122.820 -0.005 0.000 2.655 4 A HA 0.199 4.519 4.320 0.000 0.000 0.297 4 A C 0.177 177.757 177.584 -0.006 0.000 1.461 4 A CA -0.188 51.846 52.037 -0.005 0.000 1.146 4 A CB -0.213 18.783 19.000 -0.006 0.000 1.108 4 A HN 0.632 nan 8.150 nan 0.000 0.550 5 K N 0.744 121.140 120.400 -0.005 0.000 2.558 5 K HA 0.056 4.376 4.320 0.000 0.000 0.276 5 K C 0.883 177.479 176.600 -0.007 0.000 1.098 5 K CA 0.934 57.218 56.287 -0.005 0.000 0.881 5 K CB -0.056 32.441 32.500 -0.004 0.000 1.074 5 K HN 0.545 nan 8.250 nan 0.000 0.487 6 T N -0.735 113.815 114.554 -0.007 0.000 3.018 6 T HA 0.062 4.412 4.350 0.000 0.000 0.246 6 T C 1.490 176.184 174.700 -0.009 0.000 1.026 6 T CA 0.425 62.519 62.100 -0.010 0.000 1.081 6 T CB -0.043 68.819 68.868 -0.010 0.000 0.970 6 T HN 0.791 nan 8.240 nan 0.000 0.475 7 G N 1.417 110.213 108.800 -0.006 0.000 2.497 7 G HA2 -0.329 3.631 3.960 0.000 0.000 0.305 7 G HA3 -0.329 3.631 3.960 0.000 0.000 0.305 7 G C 0.877 175.775 174.900 -0.004 0.000 1.064 7 G CA 1.854 46.951 45.100 -0.004 0.000 0.675 7 G HN 0.554 nan 8.290 nan 0.000 0.585 8 V N -2.646 117.263 119.914 -0.007 0.000 5.792 8 V HA -0.044 4.076 4.120 0.000 0.000 0.101 8 V C 2.299 178.385 176.094 -0.013 0.000 1.094 8 V CA 0.574 62.870 62.300 -0.007 0.000 0.923 8 V CB -0.728 31.090 31.823 -0.007 0.000 1.282 8 V HN 0.203 nan 8.190 nan 0.000 0.679 9 V N 1.706 121.609 119.914 -0.019 0.000 2.314 9 V HA -0.488 3.631 4.120 0.000 0.000 0.256 9 V C 2.366 178.431 176.094 -0.048 0.000 1.090 9 V CA 3.363 65.645 62.300 -0.030 0.000 1.105 9 V CB -1.261 30.543 31.823 -0.033 0.000 0.785 9 V HN 0.643 nan 8.190 nan 0.000 0.464 10 R N 0.029 120.494 120.500 -0.058 0.000 2.088 10 R HA -0.254 4.086 4.340 0.000 0.000 0.232 10 R C 2.553 178.815 176.300 -0.063 0.000 1.136 10 R CA 2.384 58.420 56.100 -0.106 0.000 0.926 10 R CB -0.362 29.891 30.300 -0.079 0.000 0.837 10 R HN 0.605 nan 8.270 nan 0.000 0.429 11 R N 0.396 120.899 120.500 0.005 0.000 2.132 11 R HA -0.217 4.123 4.340 0.000 0.000 0.233 11 R C 2.402 178.732 176.300 0.049 0.000 1.125 11 R CA 2.454 58.584 56.100 0.050 0.000 0.914 11 R CB -0.315 30.004 30.300 0.033 0.000 0.845 11 R HN 0.255 nan 8.270 nan 0.000 0.431 12 R N 0.386 120.896 120.500 0.018 0.000 2.143 12 R HA -0.210 4.130 4.340 0.000 0.000 0.239 12 R C 2.454 178.765 176.300 0.019 0.000 1.126 12 R CA 2.384 58.493 56.100 0.014 0.000 0.927 12 R CB -0.501 29.799 30.300 0.000 0.000 0.860 12 R HN 0.332 nan 8.270 nan 0.000 0.433 13 K N -0.474 119.919 120.400 -0.011 0.000 2.127 13 K HA -0.236 4.084 4.320 0.000 0.000 0.208 13 K C 2.044 178.665 176.600 0.035 0.000 1.047 13 K CA 1.761 58.033 56.287 -0.025 0.000 0.927 13 K CB -0.286 32.154 32.500 -0.099 0.000 0.716 13 K HN 0.510 nan 8.250 nan 0.000 0.450 14 H N 0.516 119.588 119.070 0.003 0.000 2.294 14 H HA -0.050 4.506 4.556 0.000 0.000 0.306 14 H C 2.204 177.529 175.328 -0.005 0.000 1.065 14 H CA 1.317 57.366 56.048 0.002 0.000 1.343 14 H CB 0.233 29.995 29.762 -0.000 0.000 1.396 14 H HN 0.174 nan 8.280 nan 0.000 0.506 15 K N 1.281 121.755 120.400 0.124 0.000 2.281 15 K HA -0.175 4.145 4.320 0.000 0.000 0.203 15 K C 1.943 178.565 176.600 0.036 0.000 1.046 15 K CA 1.398 57.713 56.287 0.048 0.000 0.938 15 K CB 0.060 32.576 32.500 0.027 0.000 0.737 15 K HN 0.183 nan 8.250 nan 0.000 0.458 16 K N 1.767 122.198 120.400 0.052 0.000 1.965 16 K HA -0.115 4.205 4.320 0.000 0.000 0.214 16 K C 2.067 178.689 176.600 0.037 0.000 1.046 16 K CA 1.630 57.938 56.287 0.035 0.000 0.944 16 K CB -0.144 32.376 32.500 0.033 0.000 0.726 16 K HN 0.148 nan 8.250 nan 0.000 0.441 17 I N 1.399 122.010 120.570 0.068 0.000 2.361 17 I HA -0.243 3.927 4.170 0.000 0.000 0.251 17 I C 2.394 178.527 176.117 0.027 0.000 1.133 17 I CA 0.699 62.041 61.300 0.069 0.000 1.413 17 I CB -0.144 37.932 38.000 0.127 0.000 1.073 17 I HN 0.335 nan 8.210 nan 0.000 0.424 18 L N 0.967 122.199 121.223 0.016 0.000 2.187 18 L HA -0.242 4.098 4.340 0.000 0.000 0.213 18 L C 2.510 179.343 176.870 -0.060 0.000 1.100 18 L CA 1.472 56.291 54.840 -0.036 0.000 0.765 18 L CB -0.218 41.816 42.059 -0.041 0.000 0.904 18 L HN 0.193 nan 8.230 nan 0.000 0.437 19 K N -0.420 119.957 120.400 -0.039 0.000 1.965 19 K HA -0.209 4.111 4.320 0.000 0.000 0.218 19 K C 1.937 178.482 176.600 -0.092 0.000 1.048 19 K CA 1.445 57.699 56.287 -0.054 0.000 0.960 19 K CB -0.465 32.018 32.500 -0.029 0.000 0.732 19 K HN 0.123 nan 8.250 nan 0.000 0.444 20 L N 0.970 122.155 121.223 -0.064 0.000 2.058 20 L HA -0.333 4.007 4.340 0.000 0.000 0.226 20 L C 2.577 179.318 176.870 -0.214 0.000 1.089 20 L CA 2.399 57.193 54.840 -0.077 0.000 0.799 20 L CB -1.942 40.113 42.059 -0.006 0.000 0.900 20 L HN 0.354 nan 8.230 nan 0.000 0.442 21 A N -0.957 121.711 122.820 -0.254 0.000 1.865 21 A HA -0.162 4.158 4.320 0.000 0.000 0.217 21 A C 1.155 178.214 177.584 -0.875 0.000 1.191 21 A CA 0.694 52.388 52.037 -0.573 0.000 0.623 21 A CB -0.415 18.452 19.000 -0.221 0.000 0.826 21 A HN 0.329 nan 8.150 nan 0.000 0.444 22 K N -0.748 119.406 120.400 -0.409 0.000 2.508 22 K HA -0.075 4.245 4.320 0.000 0.000 0.262 22 K C 1.107 177.522 176.600 -0.308 0.000 1.016 22 K CA 1.243 57.362 56.287 -0.280 0.000 1.122 22 K CB -0.791 31.613 32.500 -0.161 0.000 0.778 22 K HN 1.299 nan 8.250 nan 0.000 0.469 23 G N 1.810 110.527 108.800 -0.139 0.000 2.213 23 G HA2 -0.276 3.684 3.960 0.000 0.000 0.226 23 G HA3 -0.276 3.684 3.960 0.000 0.000 0.226 23 G C 0.628 175.648 174.900 0.200 0.000 0.992 23 G CA 0.157 45.258 45.100 0.000 0.000 0.632 23 G HN 0.572 nan 8.290 nan 0.000 0.511 24 Y N -1.048 119.291 120.300 0.065 0.000 2.837 24 Y HA 0.208 4.758 4.550 0.000 0.000 0.498 24 Y C 2.206 178.239 175.900 0.221 0.000 1.430 24 Y CA -0.068 58.100 58.100 0.113 0.000 2.159 24 Y CB 0.075 38.583 38.460 0.078 0.000 1.806 24 Y HN 0.243 nan 8.280 nan 0.000 0.672 25 W N -0.133 121.264 121.300 0.161 0.000 2.577 25 W HA 0.111 4.771 4.660 0.000 0.000 0.316 25 W C 0.921 177.470 176.519 0.049 0.000 1.112 25 W CA 1.093 58.478 57.345 0.066 0.000 1.400 25 W CB -0.428 29.044 29.460 0.020 0.000 1.220 25 W HN 0.496 nan 8.180 nan 0.000 0.469 26 G N -0.425 108.109 108.800 -0.443 0.000 3.259 26 G HA2 0.092 4.052 3.960 0.000 0.000 0.193 26 G HA3 0.092 4.052 3.960 0.000 0.000 0.193 26 G C 0.635 175.382 174.900 -0.254 0.000 1.457 26 G CA -0.178 44.546 45.100 -0.627 0.000 0.771 26 G HN 0.154 nan 8.290 nan 0.000 0.765 27 L N 0.885 121.983 121.223 -0.210 0.000 2.351 27 L HA -0.082 4.258 4.340 0.000 0.000 0.220 27 L C 3.045 179.877 176.870 -0.063 0.000 1.127 27 L CA 0.679 55.449 54.840 -0.117 0.000 0.786 27 L CB -0.336 41.668 42.059 -0.091 0.000 0.914 27 L HN 0.321 nan 8.230 nan 0.000 0.443 28 R N 0.234 120.720 120.500 -0.024 0.000 2.117 28 R HA -0.134 4.206 4.340 0.000 0.000 0.243 28 R C 1.032 177.387 176.300 0.091 0.000 1.143 28 R CA 1.680 57.817 56.100 0.062 0.000 0.968 28 R CB -0.283 30.113 30.300 0.160 0.000 0.863 28 R HN 0.431 nan 8.270 nan 0.000 0.444 29 S N -0.469 115.266 115.700 0.059 0.000 2.272 29 S HA 0.384 4.854 4.470 0.000 0.000 0.207 29 S C 0.141 174.708 174.600 -0.056 0.000 1.336 29 S CA -0.802 57.403 58.200 0.009 0.000 1.259 29 S CB 0.953 64.160 63.200 0.011 0.000 1.130 29 S HN 0.060 nan 8.310 nan 0.000 0.444 30 K N 0.443 120.801 120.400 -0.069 0.000 2.591 30 K HA 0.165 4.485 4.320 0.000 0.000 0.207 30 K C 0.139 176.683 176.600 -0.094 0.000 1.711 30 K CA 0.152 56.388 56.287 -0.085 0.000 1.059 30 K CB 0.984 33.427 32.500 -0.095 0.000 1.449 30 K HN 0.483 nan 8.250 nan 0.000 0.605 31 S N -0.070 115.572 115.700 -0.096 0.000 2.442 31 S HA 0.470 4.940 4.470 0.000 0.000 0.297 31 S C 1.248 175.747 174.600 -0.168 0.000 1.131 31 S CA -0.338 57.790 58.200 -0.119 0.000 1.092 31 S CB 0.231 63.373 63.200 -0.096 0.000 0.998 31 S HN 0.212 nan 8.310 nan 0.000 0.478 32 F N 4.472 124.258 119.950 -0.274 0.000 2.549 32 F HA 0.050 4.577 4.527 0.000 0.000 0.295 32 F C 1.886 177.480 175.800 -0.342 0.000 1.124 32 F CA 1.431 59.116 58.000 -0.526 0.000 1.482 32 F CB -1.305 37.004 39.000 -1.152 0.000 1.108 32 F HN 0.971 nan 8.300 nan 0.000 0.602 33 R N -2.206 118.188 120.500 -0.175 0.000 2.840 33 R HA 0.124 4.464 4.340 0.000 0.000 0.173 33 R C 1.789 178.016 176.300 -0.121 0.000 0.791 33 R CA 0.147 56.188 56.100 -0.097 0.000 1.069 33 R CB -0.501 29.769 30.300 -0.050 0.000 1.537 33 R HN 0.168 nan 8.270 nan 0.000 0.609 34 K N 1.918 122.258 120.400 -0.101 0.000 2.071 34 K HA -0.190 4.130 4.320 0.000 0.000 0.217 34 K C 2.167 178.713 176.600 -0.090 0.000 1.054 34 K CA 2.324 58.560 56.287 -0.086 0.000 0.937 34 K CB -0.575 31.892 32.500 -0.054 0.000 0.719 34 K HN 0.333 nan 8.250 nan 0.000 0.454 35 A N 1.521 124.306 122.820 -0.059 0.000 1.859 35 A HA -0.270 4.050 4.320 0.000 0.000 0.218 35 A C 2.292 179.823 177.584 -0.089 0.000 1.209 35 A CA 2.129 54.159 52.037 -0.011 0.000 0.639 35 A CB -0.764 18.218 19.000 -0.030 0.000 0.835 35 A HN 0.353 nan 8.150 nan 0.000 0.450 36 R N -0.331 120.090 120.500 -0.131 0.000 2.206 36 R HA -0.285 4.055 4.340 0.000 0.000 0.240 36 R C 2.158 177.923 176.300 -0.892 0.000 1.117 36 R CA 2.517 58.470 56.100 -0.245 0.000 0.915 36 R CB -0.664 29.567 30.300 -0.114 0.000 0.888 36 R HN 0.769 nan 8.270 nan 0.000 0.432 37 E N -0.952 118.750 120.200 -0.831 0.000 2.055 37 E HA -0.244 4.106 4.350 0.000 0.000 0.209 37 E C 1.971 178.166 176.600 -0.675 0.000 1.036 37 E CA 2.506 58.350 56.400 -0.927 0.000 0.849 37 E CB -0.345 29.119 29.700 -0.393 0.000 0.767 37 E HN 0.516 nan 8.360 nan 0.000 0.461 38 T N 1.989 116.345 114.554 -0.331 0.000 2.565 38 T HA -0.261 4.089 4.350 0.000 0.000 0.265 38 T C 2.015 176.635 174.700 -0.133 0.000 1.082 38 T CA 1.700 63.688 62.100 -0.187 0.000 1.173 38 T CB -0.709 68.136 68.868 -0.038 0.000 0.864 38 T HN 0.090 nan 8.240 nan 0.000 0.425 39 L N 0.013 121.229 121.223 -0.010 0.000 2.010 39 L HA -0.198 4.142 4.340 0.000 0.000 0.219 39 L C 2.492 179.489 176.870 0.212 0.000 1.077 39 L CA 1.911 56.837 54.840 0.144 0.000 0.773 39 L CB -0.837 41.350 42.059 0.212 0.000 0.892 39 L HN 0.345 nan 8.230 nan 0.000 0.436 40 F N -0.639 119.289 119.950 -0.037 0.000 2.043 40 F HA -0.383 4.144 4.527 0.000 0.000 0.297 40 F C 2.721 178.444 175.800 -0.129 0.000 1.118 40 F CA 0.544 58.506 58.000 -0.064 0.000 1.202 40 F CB -0.850 38.118 39.000 -0.053 0.000 0.965 40 F HN 0.203 nan 8.300 nan 0.000 0.482 41 A N 0.834 123.653 122.820 -0.003 0.000 1.859 41 A HA -0.280 4.040 4.320 0.000 0.000 0.218 41 A C 2.372 179.660 177.584 -0.492 0.000 1.209 41 A CA 2.509 54.362 52.037 -0.307 0.000 0.639 41 A CB -1.496 17.270 19.000 -0.390 0.000 0.835 41 A HN 0.402 nan 8.150 nan 0.000 0.450 42 A N -0.872 121.735 122.820 -0.354 0.000 2.032 42 A HA 0.049 4.369 4.320 0.000 0.000 0.221 42 A C 2.385 179.938 177.584 -0.053 0.000 1.165 42 A CA 2.195 54.102 52.037 -0.218 0.000 0.645 42 A CB -1.496 17.470 19.000 -0.057 0.000 0.807 42 A HN 0.928 nan 8.150 nan 0.000 0.453 43 G N 0.011 108.806 108.800 -0.008 0.000 2.511 43 G HA2 -0.328 3.632 3.960 0.000 0.000 0.216 43 G HA3 -0.328 3.632 3.960 0.000 0.000 0.216 43 G C 1.571 176.520 174.900 0.082 0.000 1.218 43 G CA 0.988 46.113 45.100 0.043 0.000 0.788 43 G HN 0.547 nan 8.290 nan 0.000 0.560 44 N N -0.076 118.667 118.700 0.072 0.000 2.007 44 N HA -0.138 4.602 4.740 0.000 0.000 0.197 44 N C 1.917 177.627 175.510 0.334 0.000 1.050 44 N CA 1.360 54.539 53.050 0.217 0.000 0.856 44 N CB -0.573 38.033 38.487 0.199 0.000 1.050 44 N HN 0.548 nan 8.380 nan 0.000 0.423 45 Y N 1.253 121.559 120.300 0.009 0.000 1.740 45 Y HA -0.407 4.143 4.550 0.000 0.000 0.194 45 Y C 2.654 178.327 175.900 -0.379 0.000 1.024 45 Y CA 1.170 59.118 58.100 -0.254 0.000 0.930 45 Y CB -0.771 37.496 38.460 -0.321 0.000 0.802 45 Y HN 0.182 nan 8.280 nan 0.000 0.571 46 A N -0.205 122.577 122.820 -0.063 0.000 1.894 46 A HA -0.367 3.953 4.320 0.000 0.000 0.220 46 A C 1.917 179.569 177.584 0.113 0.000 1.237 46 A CA 2.396 54.426 52.037 -0.013 0.000 0.660 46 A CB -1.806 17.231 19.000 0.061 0.000 0.835 46 A HN 0.717 nan 8.150 nan 0.000 0.461 47 Y N 0.479 120.813 120.300 0.056 0.000 1.977 47 Y HA -0.270 4.280 4.550 0.000 0.000 0.264 47 Y C 2.739 178.710 175.900 0.119 0.000 1.167 47 Y CA 2.302 60.448 58.100 0.076 0.000 1.102 47 Y CB -1.048 37.451 38.460 0.065 0.000 0.948 47 Y HN 0.352 nan 8.280 nan 0.000 0.489 48 A N -0.525 122.342 122.820 0.079 0.000 1.997 48 A HA -0.290 4.030 4.320 0.000 0.000 0.221 48 A C 1.858 179.468 177.584 0.044 0.000 1.172 48 A CA 2.263 54.294 52.037 -0.010 0.000 0.645 48 A CB -1.183 17.971 19.000 0.256 0.000 0.813 48 A HN 0.783 nan 8.150 nan 0.000 0.454 49 H N -1.287 117.732 119.070 -0.085 0.000 2.428 49 H HA 0.055 4.611 4.556 0.000 0.000 0.296 49 H C 2.044 177.309 175.328 -0.105 0.000 1.062 49 H CA 1.220 57.219 56.048 -0.081 0.000 1.350 49 H CB -0.227 29.513 29.762 -0.038 0.000 1.403 49 H HN 0.495 nan 8.280 nan 0.000 0.533 50 R N 0.843 121.346 120.500 0.004 0.000 2.159 50 R HA -0.105 4.235 4.340 0.000 0.000 0.237 50 R C 1.466 177.702 176.300 -0.107 0.000 1.131 50 R CA 1.077 57.145 56.100 -0.053 0.000 0.982 50 R CB 0.229 30.494 30.300 -0.060 0.000 0.868 50 R HN 0.224 nan 8.270 nan 0.000 0.453 51 K N -0.248 120.052 120.400 -0.166 0.000 2.167 51 K HA -0.030 4.290 4.320 0.000 0.000 0.203 51 K C 1.905 178.438 176.600 -0.112 0.000 1.052 51 K CA 0.440 56.634 56.287 -0.155 0.000 0.956 51 K CB -0.076 32.300 32.500 -0.208 0.000 0.735 51 K HN 0.090 nan 8.250 nan 0.000 0.451 52 R N 1.455 121.885 120.500 -0.118 0.000 2.104 52 R HA -0.054 4.286 4.340 0.000 0.000 0.219 52 R C 2.266 178.505 176.300 -0.102 0.000 1.150 52 R CA 1.078 57.097 56.100 -0.134 0.000 0.900 52 R CB -0.907 29.259 30.300 -0.224 0.000 0.804 52 R HN 0.187 nan 8.270 nan 0.000 0.448 53 R N 1.019 121.468 120.500 -0.086 0.000 2.366 53 R HA -0.323 4.017 4.340 0.000 0.000 0.249 53 R C 2.078 178.317 176.300 -0.102 0.000 1.064 53 R CA 2.896 58.951 56.100 -0.075 0.000 0.925 53 R CB -0.288 29.950 30.300 -0.103 0.000 0.952 53 R HN 0.279 nan 8.270 nan 0.000 0.444 54 K N -0.289 120.044 120.400 -0.112 0.000 1.971 54 K HA -0.239 4.081 4.320 0.000 0.000 0.221 54 K C 1.992 178.550 176.600 -0.070 0.000 1.050 54 K CA 2.195 58.430 56.287 -0.087 0.000 0.967 54 K CB -0.483 31.994 32.500 -0.037 0.000 0.733 54 K HN 0.474 nan 8.250 nan 0.000 0.445 55 R N 1.140 121.608 120.500 -0.052 0.000 2.355 55 R HA -0.126 4.214 4.340 0.000 0.000 0.219 55 R C 1.436 177.682 176.300 -0.090 0.000 1.107 55 R CA 1.604 57.673 56.100 -0.051 0.000 1.021 55 R CB -0.209 30.064 30.300 -0.044 0.000 0.852 55 R HN 0.299 nan 8.270 nan 0.000 0.475 56 D N 0.019 120.364 120.400 -0.091 0.000 2.183 56 D HA -0.070 4.570 4.640 0.000 0.000 0.205 56 D C 1.155 177.355 176.300 -0.167 0.000 0.962 56 D CA 0.766 54.710 54.000 -0.094 0.000 0.849 56 D CB 0.061 40.842 40.800 -0.032 0.000 0.978 56 D HN 0.213 nan 8.370 nan 0.000 0.488 57 F N 1.723 121.349 119.950 -0.541 0.000 2.187 57 F HA 0.120 4.647 4.527 0.000 0.000 0.295 57 F C 2.544 177.514 175.800 -1.383 0.000 1.091 57 F CA 0.556 57.912 58.000 -1.073 0.000 1.308 57 F CB -0.285 37.946 39.000 -1.281 0.000 1.030 57 F HN -0.170 nan 8.300 nan 0.000 0.487 58 R N -0.240 119.903 120.500 -0.596 0.000 2.153 58 R HA -0.228 4.112 4.340 0.000 0.000 0.252 58 R C 2.288 178.582 176.300 -0.011 0.000 1.158 58 R CA 1.670 57.776 56.100 0.010 0.000 0.975 58 R CB -0.425 29.937 30.300 0.104 0.000 0.871 58 R HN 0.278 nan 8.270 nan 0.000 0.450 59 R N 0.603 120.995 120.500 -0.180 0.000 2.065 59 R HA -0.020 4.320 4.340 0.000 0.000 0.224 59 R C 2.442 178.616 176.300 -0.210 0.000 1.161 59 R CA 1.145 57.150 56.100 -0.159 0.000 0.923 59 R CB -0.601 29.598 30.300 -0.169 0.000 0.822 59 R HN 0.127 nan 8.270 nan 0.000 0.437 60 L N 0.001 120.995 121.223 -0.381 0.000 2.186 60 L HA -0.342 3.998 4.340 0.000 0.000 0.221 60 L C 2.360 179.087 176.870 -0.239 0.000 1.087 60 L CA 1.526 56.106 54.840 -0.434 0.000 0.794 60 L CB -0.583 40.984 42.059 -0.819 0.000 0.893 60 L HN 0.413 nan 8.230 nan 0.000 0.442 61 W N -0.094 121.129 121.300 -0.128 0.000 2.394 61 W HA -0.060 4.600 4.660 0.000 0.000 0.320 61 W C 2.486 178.965 176.519 -0.066 0.000 1.148 61 W CA 0.455 57.755 57.345 -0.074 0.000 1.272 61 W CB -1.317 28.144 29.460 0.002 0.000 1.210 61 W HN 0.017 nan 8.180 nan 0.000 0.455 62 I N 0.599 121.302 120.570 0.220 0.000 2.247 62 I HA -0.438 3.732 4.170 0.000 0.000 0.249 62 I C 2.067 178.164 176.117 -0.033 0.000 1.027 62 I CA 2.015 63.329 61.300 0.023 0.000 1.316 62 I CB -1.341 36.533 38.000 -0.209 0.000 1.007 62 I HN -0.186 nan 8.210 nan 0.000 0.430 63 V N 0.883 120.769 119.914 -0.046 0.000 2.214 63 V HA -0.310 3.810 4.120 0.000 0.000 0.245 63 V C 2.530 178.604 176.094 -0.033 0.000 1.047 63 V CA 2.234 64.500 62.300 -0.056 0.000 0.998 63 V CB -0.878 30.901 31.823 -0.074 0.000 0.633 63 V HN 0.391 nan 8.190 nan 0.000 0.446 64 R N -0.282 120.199 120.500 -0.032 0.000 2.189 64 R HA -0.281 4.059 4.340 0.000 0.000 0.252 64 R C 2.025 178.272 176.300 -0.089 0.000 1.134 64 R CA 2.337 58.401 56.100 -0.060 0.000 0.954 64 R CB -1.288 28.989 30.300 -0.039 0.000 0.890 64 R HN 0.400 nan 8.270 nan 0.000 0.443 65 I N 1.514 122.065 120.570 -0.032 0.000 2.032 65 I HA -0.311 3.859 4.170 0.000 0.000 0.231 65 I C 2.224 178.355 176.117 0.024 0.000 1.035 65 I CA 1.752 63.047 61.300 -0.008 0.000 1.312 65 I CB -0.930 37.194 38.000 0.206 0.000 1.041 65 I HN 0.131 nan 8.210 nan 0.000 0.390 66 N N 0.230 118.988 118.700 0.095 0.000 2.132 66 N HA -0.195 4.545 4.740 0.000 0.000 0.191 66 N C 1.671 177.197 175.510 0.028 0.000 1.015 66 N CA 1.523 54.627 53.050 0.089 0.000 0.864 66 N CB -0.285 38.255 38.487 0.088 0.000 1.006 66 N HN 0.463 nan 8.380 nan 0.000 0.430 67 A N -0.889 121.927 122.820 -0.008 0.000 2.070 67 A HA 0.129 4.449 4.320 0.000 0.000 0.220 67 A C 2.011 179.578 177.584 -0.029 0.000 1.159 67 A CA 1.840 53.863 52.037 -0.024 0.000 0.656 67 A CB -0.460 18.514 19.000 -0.044 0.000 0.800 67 A HN 0.421 nan 8.150 nan 0.000 0.453 68 A N -1.254 121.543 122.820 -0.039 0.000 2.011 68 A HA 0.072 4.392 4.320 0.000 0.000 0.204 68 A C 2.248 179.876 177.584 0.074 0.000 1.520 68 A CA 0.904 52.925 52.037 -0.027 0.000 0.819 68 A CB -1.281 17.611 19.000 -0.180 0.000 1.087 68 A HN 1.136 nan 8.150 nan 0.000 0.526 69 C N 0.583 119.971 119.300 0.147 0.000 2.401 69 C HA -0.074 4.386 4.460 0.000 0.000 0.286 69 C C 2.543 177.492 174.990 -0.069 0.000 1.332 69 C CA 1.638 60.561 59.018 -0.158 0.000 1.795 69 C CB -1.498 25.883 27.740 -0.599 0.000 1.922 69 C HN 0.611 nan 8.230 nan 0.000 0.520 70 R N 0.558 121.064 120.500 0.011 0.000 2.062 70 R HA -0.108 4.232 4.340 0.000 0.000 0.226 70 R C 2.642 178.974 176.300 0.053 0.000 1.125 70 R CA 1.454 57.580 56.100 0.043 0.000 0.966 70 R CB -0.707 29.621 30.300 0.047 0.000 0.861 70 R HN 0.769 nan 8.270 nan 0.000 0.433 71 Q N -0.376 119.449 119.800 0.041 0.000 2.389 71 Q HA -0.239 4.101 4.340 0.000 0.000 0.213 71 Q C 0.808 176.900 176.000 0.153 0.000 0.989 71 Q CA 1.712 57.552 55.803 0.062 0.000 0.891 71 Q CB -0.064 28.689 28.738 0.024 0.000 0.923 71 Q HN 0.651 nan 8.270 nan 0.000 0.455 72 H N -2.669 116.406 119.070 0.009 0.000 2.592 72 H HA 0.198 4.754 4.556 0.000 0.000 0.265 72 H C 0.628 175.948 175.328 -0.013 0.000 0.955 72 H CA 0.165 56.203 56.048 -0.015 0.000 1.175 72 H CB 1.049 30.766 29.762 -0.076 0.000 1.433 72 H HN 0.451 nan 8.280 nan 0.000 0.537 73 G N 0.633 109.504 108.800 0.117 0.000 2.215 73 G HA2 -0.076 3.884 3.960 0.000 0.000 0.187 73 G HA3 -0.076 3.884 3.960 0.000 0.000 0.187 73 G C -0.755 174.182 174.900 0.063 0.000 1.039 73 G CA 0.030 45.171 45.100 0.068 0.000 0.771 73 G HN 0.230 nan 8.290 nan 0.000 0.507 74 L N -2.367 118.899 121.223 0.072 0.000 2.794 74 L HA 0.701 5.041 4.340 0.000 0.000 0.261 74 L C -0.626 176.304 176.870 0.099 0.000 0.989 74 L CA -1.666 53.223 54.840 0.082 0.000 0.900 74 L CB 0.122 42.238 42.059 0.094 0.000 1.473 74 L HN 0.123 nan 8.230 nan 0.000 0.414 75 N N 0.217 118.984 118.700 0.112 0.000 2.467 75 N HA 0.064 4.804 4.740 0.000 0.000 0.262 75 N C 0.632 176.272 175.510 0.217 0.000 1.234 75 N CA -0.188 52.950 53.050 0.146 0.000 0.952 75 N CB 0.801 39.363 38.487 0.126 0.000 1.158 75 N HN 0.935 nan 8.380 nan 0.000 0.463 76 Y N 2.079 122.452 120.300 0.122 0.000 2.030 76 Y HA -0.332 4.218 4.550 0.000 0.000 0.274 76 Y C 2.634 178.649 175.900 0.192 0.000 1.153 76 Y CA 3.309 61.515 58.100 0.178 0.000 1.115 76 Y CB -0.793 37.746 38.460 0.131 0.000 0.969 76 Y HN 0.719 nan 8.280 nan 0.000 0.488 77 S N -1.245 114.602 115.700 0.245 0.000 2.428 77 S HA -0.295 4.175 4.470 0.000 0.000 0.240 77 S C 1.756 176.380 174.600 0.040 0.000 1.036 77 S CA 1.921 60.181 58.200 0.099 0.000 1.009 77 S CB -1.338 61.950 63.200 0.147 0.000 0.803 77 S HN 0.624 nan 8.310 nan 0.000 0.486 78 T N 1.465 116.069 114.554 0.084 0.000 2.739 78 T HA 0.133 4.483 4.350 0.000 0.000 0.249 78 T C 1.216 175.943 174.700 0.045 0.000 1.050 78 T CA 0.879 63.038 62.100 0.097 0.000 1.165 78 T CB -0.776 68.157 68.868 0.109 0.000 0.872 78 T HN 0.404 nan 8.240 nan 0.000 0.411 79 F N 1.511 121.421 119.950 -0.068 0.000 2.304 79 F HA -0.167 4.360 4.527 0.000 0.000 0.301 79 F C 1.486 177.188 175.800 -0.164 0.000 1.052 79 F CA 0.810 58.747 58.000 -0.104 0.000 1.389 79 F CB -0.242 38.717 39.000 -0.068 0.000 1.081 79 F HN 0.092 nan 8.300 nan 0.000 0.538 80 I N -1.306 119.113 120.570 -0.252 0.000 2.899 80 I HA -0.096 4.074 4.170 0.000 0.000 0.257 80 I C 2.282 178.283 176.117 -0.192 0.000 1.115 80 I CA 1.047 62.142 61.300 -0.342 0.000 1.451 80 I CB -1.710 35.969 38.000 -0.535 0.000 1.251 80 I HN 0.113 nan 8.210 nan 0.000 0.456 81 H N 1.814 120.774 119.070 -0.183 0.000 2.290 81 H HA -0.128 4.428 4.556 0.000 0.000 0.298 81 H C 2.188 177.437 175.328 -0.131 0.000 1.087 81 H CA 2.209 58.186 56.048 -0.118 0.000 1.291 81 H CB -0.670 29.050 29.762 -0.070 0.000 1.369 81 H HN 0.248 nan 8.280 nan 0.000 0.492 82 G N 0.374 109.006 108.800 -0.280 0.000 2.442 82 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 82 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 82 G C 1.692 176.392 174.900 -0.334 0.000 1.141 82 G CA 1.000 45.893 45.100 -0.344 0.000 0.763 82 G HN 0.367 nan 8.290 nan 0.000 0.554 83 L N 0.674 121.682 121.223 -0.359 0.000 1.913 83 L HA 0.036 4.376 4.340 0.000 0.000 0.217 83 L C 2.777 179.503 176.870 -0.239 0.000 1.086 83 L CA 2.323 56.953 54.840 -0.350 0.000 0.772 83 L CB -0.687 41.107 42.059 -0.441 0.000 0.887 83 L HN 0.237 nan 8.230 nan 0.000 0.432 84 K N 0.130 120.417 120.400 -0.189 0.000 2.144 84 K HA -0.298 4.022 4.320 0.000 0.000 0.209 84 K C 2.081 178.603 176.600 -0.129 0.000 1.047 84 K CA 2.171 58.386 56.287 -0.121 0.000 0.927 84 K CB -0.428 32.033 32.500 -0.064 0.000 0.716 84 K HN 0.158 nan 8.250 nan 0.000 0.454 85 K N -0.110 120.169 120.400 -0.203 0.000 2.020 85 K HA -0.070 4.250 4.320 0.000 0.000 0.212 85 K C 1.886 178.388 176.600 -0.163 0.000 1.050 85 K CA 1.954 58.107 56.287 -0.223 0.000 0.929 85 K CB -0.834 31.400 32.500 -0.443 0.000 0.714 85 K HN 0.249 nan 8.250 nan 0.000 0.443 86 A N -0.630 122.083 122.820 -0.179 0.000 2.066 86 A HA 0.249 4.569 4.320 0.000 0.000 0.218 86 A C 0.719 178.239 177.584 -0.107 0.000 1.157 86 A CA 0.928 52.884 52.037 -0.135 0.000 0.670 86 A CB -0.523 18.390 19.000 -0.146 0.000 0.804 86 A HN 0.581 nan 8.150 nan 0.000 0.453 87 G N -0.416 108.317 108.800 -0.111 0.000 3.373 87 G HA2 0.297 4.257 3.960 0.000 0.000 0.685 87 G HA3 0.297 4.257 3.960 0.000 0.000 0.685 87 G C -0.622 174.226 174.900 -0.086 0.000 1.166 87 G CA -0.221 44.829 45.100 -0.084 0.000 1.063 87 G HN 1.462 nan 8.290 nan 0.000 0.481 88 I N -1.087 119.435 120.570 -0.080 0.000 2.825 88 I HA 0.411 4.581 4.170 0.000 0.000 0.312 88 I C 0.665 176.751 176.117 -0.052 0.000 1.558 88 I CA -0.687 60.567 61.300 -0.075 0.000 0.779 88 I CB 0.749 38.681 38.000 -0.113 0.000 2.082 88 I HN 0.563 nan 8.210 nan 0.000 0.587 89 E N 1.097 121.274 120.200 -0.038 0.000 2.455 89 E HA -0.055 4.295 4.350 0.000 0.000 0.202 89 E C 0.558 177.143 176.600 -0.025 0.000 1.045 89 E CA 0.600 56.985 56.400 -0.025 0.000 0.872 89 E CB 0.374 30.063 29.700 -0.019 0.000 0.792 89 E HN 0.600 nan 8.360 nan 0.000 0.542 90 V N 0.588 120.483 119.914 -0.030 0.000 3.851 90 V HA -0.097 4.023 4.120 0.000 0.000 0.268 90 V C 1.425 177.504 176.094 -0.025 0.000 0.933 90 V CA 0.352 62.636 62.300 -0.026 0.000 0.934 90 V CB 0.130 31.939 31.823 -0.024 0.000 1.231 90 V HN 0.363 nan 8.190 nan 0.000 0.412 91 D N 0.496 120.887 120.400 -0.015 0.000 4.429 91 D HA -0.329 4.311 4.640 0.000 0.000 0.235 91 D C 0.858 177.129 176.300 -0.049 0.000 1.091 91 D CA 2.566 56.564 54.000 -0.002 0.000 2.197 91 D CB -0.630 40.192 40.800 0.037 0.000 1.181 91 D HN 1.228 nan 8.370 nan 0.000 0.415 92 R N -0.316 120.158 120.500 -0.044 0.000 1.430 92 R HA -0.212 4.128 4.340 0.000 0.000 0.404 92 R C -0.068 176.160 176.300 -0.121 0.000 1.314 92 R CA 1.349 57.399 56.100 -0.083 0.000 1.171 92 R CB -1.038 29.176 30.300 -0.143 0.000 3.410 92 R HN 0.285 nan 8.270 nan 0.000 0.488 93 K N 2.278 122.668 120.400 -0.016 0.000 2.587 93 K HA -0.237 4.083 4.320 0.000 0.000 0.196 93 K C 1.385 177.862 176.600 -0.205 0.000 1.046 93 K CA 2.056 58.385 56.287 0.069 0.000 0.930 93 K CB -0.295 32.369 32.500 0.273 0.000 0.771 93 K HN 0.660 nan 8.250 nan 0.000 0.492 94 N N -0.007 118.258 118.700 -0.725 0.000 2.413 94 N HA 0.007 4.747 4.740 0.000 0.000 0.193 94 N C 1.060 176.117 175.510 -0.755 0.000 1.043 94 N CA 0.554 52.612 53.050 -1.654 0.000 0.910 94 N CB -0.116 37.068 38.487 -2.173 0.000 1.111 94 N HN 0.066 nan 8.380 nan 0.000 0.452 95 L N 0.706 121.660 121.223 -0.448 0.000 2.642 95 L HA 0.098 4.438 4.340 0.000 0.000 0.236 95 L C 1.872 178.665 176.870 -0.128 0.000 1.169 95 L CA 0.416 55.123 54.840 -0.221 0.000 0.851 95 L CB -0.489 41.484 42.059 -0.142 0.000 0.968 95 L HN 0.342 nan 8.230 nan 0.000 0.453 96 A N 0.527 123.274 122.820 -0.122 0.000 2.015 96 A HA -0.224 4.096 4.320 0.000 0.000 0.219 96 A C 2.004 179.523 177.584 -0.108 0.000 1.163 96 A CA 1.401 53.435 52.037 -0.006 0.000 0.646 96 A CB -0.447 18.607 19.000 0.089 0.000 0.806 96 A HN 0.666 nan 8.150 nan 0.000 0.448 97 D N 0.941 121.258 120.400 -0.138 0.000 2.347 97 D HA -0.261 4.379 4.640 0.000 0.000 0.208 97 D C 1.549 177.760 176.300 -0.149 0.000 0.994 97 D CA 1.416 55.339 54.000 -0.129 0.000 0.924 97 D CB -0.640 40.117 40.800 -0.071 0.000 0.892 97 D HN 0.555 nan 8.370 nan 0.000 0.471 98 L N 0.760 121.910 121.223 -0.122 0.000 2.043 98 L HA -0.195 4.145 4.340 0.000 0.000 0.212 98 L C 2.976 179.738 176.870 -0.181 0.000 1.075 98 L CA 1.415 56.202 54.840 -0.088 0.000 0.752 98 L CB -0.825 41.231 42.059 -0.006 0.000 0.891 98 L HN 0.085 nan 8.230 nan 0.000 0.432 99 A N -0.399 122.165 122.820 -0.427 0.000 2.204 99 A HA -0.120 4.200 4.320 0.000 0.000 0.220 99 A C 2.129 179.437 177.584 -0.459 0.000 1.165 99 A CA 1.822 53.344 52.037 -0.857 0.000 0.671 99 A CB -0.605 17.121 19.000 -2.122 0.000 0.792 99 A HN 0.328 nan 8.150 nan 0.000 0.473 100 V N -1.297 118.450 119.914 -0.277 0.000 3.085 100 V HA 0.085 4.205 4.120 0.000 0.000 0.245 100 V C 0.950 176.985 176.094 -0.098 0.000 1.114 100 V CA 0.568 62.768 62.300 -0.167 0.000 1.108 100 V CB -0.340 31.409 31.823 -0.124 0.000 0.798 100 V HN 0.451 nan 8.190 nan 0.000 0.471 101 R N 1.751 122.201 120.500 -0.083 0.000 2.295 101 R HA 0.393 4.733 4.340 0.000 0.000 0.324 101 R C -0.330 175.957 176.300 -0.020 0.000 0.968 101 R CA -0.332 55.744 56.100 -0.040 0.000 0.837 101 R CB 0.710 30.993 30.300 -0.028 0.000 1.133 101 R HN 0.582 nan 8.270 nan 0.000 0.450 102 E N 2.222 122.421 120.200 -0.002 0.000 2.359 102 E HA -0.166 4.184 4.350 0.000 0.000 0.157 102 E C -1.770 174.857 176.600 0.045 0.000 1.718 102 E CA -0.135 56.278 56.400 0.022 0.000 0.620 102 E CB -0.531 29.183 29.700 0.024 0.000 1.057 102 E HN 0.449 nan 8.360 nan 0.000 0.322 103 P HA -0.185 nan 4.420 nan 0.000 0.230 103 P C 0.937 178.353 177.300 0.193 0.000 1.158 103 P CA 0.993 64.175 63.100 0.136 0.000 0.769 103 P CB 0.290 32.063 31.700 0.122 0.000 0.807 104 Q N 0.086 119.963 119.800 0.129 0.000 2.217 104 Q HA -0.139 4.201 4.340 0.000 0.000 0.209 104 Q C 2.183 178.259 176.000 0.128 0.000 0.988 104 Q CA 1.656 57.528 55.803 0.115 0.000 0.878 104 Q CB -1.382 27.400 28.738 0.073 0.000 0.909 104 Q HN 0.196 nan 8.270 nan 0.000 0.424 105 V N -0.337 119.660 119.914 0.138 0.000 2.229 105 V HA -0.216 3.904 4.120 0.000 0.000 0.243 105 V C 1.774 178.004 176.094 0.226 0.000 1.042 105 V CA 1.677 64.064 62.300 0.145 0.000 1.000 105 V CB -0.883 31.016 31.823 0.127 0.000 0.637 105 V HN 0.239 nan 8.190 nan 0.000 0.446 106 F N 1.795 121.793 119.950 0.081 0.000 2.024 106 F HA -0.323 4.204 4.527 0.000 0.000 0.296 106 F C 2.457 178.365 175.800 0.180 0.000 1.137 106 F CA 1.801 59.865 58.000 0.107 0.000 1.200 106 F CB -1.166 37.830 39.000 -0.006 0.000 0.954 106 F HN 0.093 nan 8.300 nan 0.000 0.497 107 A N -0.147 122.834 122.820 0.268 0.000 1.909 107 A HA -0.354 3.966 4.320 0.000 0.000 0.221 107 A C 2.177 179.814 177.584 0.088 0.000 1.223 107 A CA 2.518 54.713 52.037 0.264 0.000 0.658 107 A CB -1.315 17.853 19.000 0.279 0.000 0.831 107 A HN 0.652 nan 8.150 nan 0.000 0.462 108 E N -0.566 119.684 120.200 0.085 0.000 2.077 108 E HA -0.157 4.193 4.350 0.000 0.000 0.193 108 E C 2.044 178.661 176.600 0.028 0.000 0.989 108 E CA 1.196 57.622 56.400 0.042 0.000 0.800 108 E CB -0.334 29.392 29.700 0.044 0.000 0.746 108 E HN 0.674 nan 8.360 nan 0.000 0.452 109 L N 0.641 121.902 121.223 0.063 0.000 2.013 109 L HA -0.252 4.088 4.340 0.000 0.000 0.212 109 L C 2.526 179.397 176.870 0.002 0.000 1.073 109 L CA 1.012 55.879 54.840 0.045 0.000 0.753 109 L CB -0.812 41.362 42.059 0.192 0.000 0.890 109 L HN 0.063 nan 8.230 nan 0.000 0.432 110 V N -0.504 119.459 119.914 0.082 0.000 2.252 110 V HA -0.270 3.850 4.120 0.000 0.000 0.249 110 V C 2.552 178.649 176.094 0.005 0.000 1.056 110 V CA 1.860 64.227 62.300 0.112 0.000 1.022 110 V CB -0.695 31.157 31.823 0.047 0.000 0.641 110 V HN 0.433 nan 8.190 nan 0.000 0.445 111 E N 0.625 120.817 120.200 -0.012 0.000 2.007 111 E HA -0.227 4.123 4.350 0.000 0.000 0.203 111 E C 2.294 178.865 176.600 -0.050 0.000 1.020 111 E CA 1.283 57.664 56.400 -0.032 0.000 0.845 111 E CB -0.701 28.983 29.700 -0.028 0.000 0.779 111 E HN 0.440 nan 8.360 nan 0.000 0.466 112 R N 0.660 121.129 120.500 -0.053 0.000 2.228 112 R HA -0.168 4.172 4.340 0.000 0.000 0.259 112 R C 2.055 178.287 176.300 -0.113 0.000 1.183 112 R CA 1.413 57.470 56.100 -0.073 0.000 1.002 112 R CB -0.973 29.285 30.300 -0.070 0.000 0.879 112 R HN 0.289 nan 8.270 nan 0.000 0.467 113 A N 1.965 124.701 122.820 -0.140 0.000 1.843 113 A HA -0.121 4.199 4.320 0.000 0.000 0.213 113 A C 2.054 179.560 177.584 -0.131 0.000 1.239 113 A CA 1.152 53.067 52.037 -0.203 0.000 0.606 113 A CB -0.367 18.422 19.000 -0.353 0.000 0.903 113 A HN 0.359 nan 8.150 nan 0.000 0.455 114 K N -0.030 120.328 120.400 -0.071 0.000 2.280 114 K HA 0.054 4.374 4.320 0.000 0.000 0.202 114 K C 1.754 178.327 176.600 -0.046 0.000 1.047 114 K CA 1.362 57.627 56.287 -0.037 0.000 0.942 114 K CB -0.309 32.189 32.500 -0.003 0.000 0.739 114 K HN 0.280 nan 8.250 nan 0.000 0.457 115 A N 1.707 124.493 122.820 -0.057 0.000 1.930 115 A HA 0.153 4.473 4.320 0.000 0.000 0.215 115 A C 2.494 180.040 177.584 -0.064 0.000 1.176 115 A CA 1.095 53.101 52.037 -0.052 0.000 0.632 115 A CB -0.628 18.342 19.000 -0.049 0.000 0.819 115 A HN 0.443 nan 8.150 nan 0.000 0.445 116 A N -1.705 121.061 122.820 -0.090 0.000 1.948 116 A HA -0.092 4.228 4.320 0.000 0.000 0.220 116 A C 1.077 178.598 177.584 -0.104 0.000 1.177 116 A CA 1.350 53.321 52.037 -0.109 0.000 0.636 116 A CB -0.123 18.784 19.000 -0.155 0.000 0.815 116 A HN 0.414 nan 8.150 nan 0.000 0.449 117 Q N -0.978 118.765 119.800 -0.095 0.000 2.533 117 Q HA 0.547 4.887 4.340 0.000 0.000 0.251 117 Q C -0.340 175.642 176.000 -0.030 0.000 0.966 117 Q CA 0.471 56.235 55.803 -0.065 0.000 0.714 117 Q CB 1.104 29.794 28.738 -0.081 0.000 1.284 117 Q HN 0.498 nan 8.270 nan 0.000 0.478 118 G N 0.000 108.787 108.800 -0.021 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925