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 3knk_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.207 176.300 -0.154 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 K N 1.868 122.139 120.400 -0.214 0.000 2.412 2 K HA 0.343 4.663 4.320 -0.000 0.000 0.284 2 K C -0.027 175.957 176.600 -1.027 0.000 1.046 2 K CA 0.524 56.504 56.287 -0.512 0.000 0.999 2 K CB 0.686 32.932 32.500 -0.423 0.000 0.941 2 K HN 0.457 nan 8.250 nan 0.000 0.474 3 T N 4.433 118.506 114.554 -0.801 0.000 3.327 3 T HA 0.095 4.445 4.350 -0.000 0.000 0.244 3 T C 0.401 174.821 174.700 -0.466 0.000 1.074 3 T CA -0.400 61.343 62.100 -0.596 0.000 1.156 3 T CB -0.387 68.347 68.868 -0.224 0.000 1.087 3 T HN 0.489 nan 8.240 nan 0.000 0.575 4 Y N -0.091 120.204 120.300 -0.009 0.000 2.278 4 Y HA -0.240 4.310 4.550 -0.000 0.000 0.276 4 Y C 1.641 177.535 175.900 -0.010 0.000 1.273 4 Y CA -0.006 58.091 58.100 -0.005 0.000 1.172 4 Y CB -1.839 36.620 38.460 -0.001 0.000 0.943 4 Y HN 0.256 nan 8.280 nan 0.000 0.537 5 V N 4.457 124.468 119.914 0.162 0.000 2.963 5 V HA -0.162 3.957 4.120 -0.000 0.000 0.282 5 V C -1.143 174.976 176.094 0.043 0.000 1.426 5 V CA -0.904 61.444 62.300 0.081 0.000 1.447 5 V CB 0.405 32.247 31.823 0.032 0.000 0.849 5 V HN 0.320 nan 8.190 nan 0.000 0.500 6 P HA 0.476 nan 4.420 nan 0.000 0.284 6 P C -1.395 175.913 177.300 0.013 0.000 1.287 6 P CA -0.784 62.331 63.100 0.026 0.000 0.824 6 P CB 1.202 32.920 31.700 0.029 0.000 1.180 7 K N -0.129 120.280 120.400 0.016 0.000 2.281 7 K HA 0.265 4.585 4.320 -0.000 0.000 0.242 7 K C 0.091 176.702 176.600 0.018 0.000 0.971 7 K CA -0.876 55.418 56.287 0.012 0.000 0.834 7 K CB 1.127 33.635 32.500 0.012 0.000 1.181 7 K HN 0.376 nan 8.250 nan 0.000 0.435 8 Q N 1.917 121.728 119.800 0.018 0.000 3.113 8 Q HA -0.081 4.259 4.340 -0.000 0.000 0.355 8 Q C 0.397 176.419 176.000 0.036 0.000 1.078 8 Q CA 0.369 56.188 55.803 0.026 0.000 1.197 8 Q CB -0.453 28.302 28.738 0.028 0.000 0.954 8 Q HN 0.373 nan 8.270 nan 0.000 0.415 9 V N 0.342 120.282 119.914 0.042 0.000 3.513 9 V HA 0.469 4.589 4.120 -0.000 0.000 0.297 9 V C -0.016 176.122 176.094 0.073 0.000 1.058 9 V CA -0.861 61.471 62.300 0.053 0.000 1.003 9 V CB 1.403 33.255 31.823 0.050 0.000 1.236 9 V HN 0.546 nan 8.190 nan 0.000 0.436 10 E N 0.698 120.950 120.200 0.086 0.000 2.145 10 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 10 E C -2.682 174.010 176.600 0.153 0.000 0.906 10 E CA -2.488 53.982 56.400 0.116 0.000 0.761 10 E CB 1.213 30.974 29.700 0.103 0.000 1.116 10 E HN 0.612 nan 8.360 nan 0.000 0.408 11 P HA -0.053 nan 4.420 nan 0.000 0.231 11 P C -0.678 176.793 177.300 0.286 0.000 1.210 11 P CA 0.206 63.478 63.100 0.287 0.000 1.332 11 P CB -0.132 31.838 31.700 0.451 0.000 1.594 12 R N 3.216 123.842 120.500 0.210 0.000 3.955 12 R HA -0.016 4.324 4.340 -0.000 0.000 0.170 12 R C -0.308 176.142 176.300 0.250 0.000 1.821 12 R CA -0.412 55.817 56.100 0.217 0.000 1.329 12 R CB -0.849 29.548 30.300 0.161 0.000 1.345 12 R HN 0.297 nan 8.270 nan 0.000 0.763 13 W N 1.962 123.329 121.300 0.111 0.000 2.651 13 W HA -0.111 4.549 4.660 -0.000 0.000 0.329 13 W C 0.031 176.594 176.519 0.074 0.000 1.077 13 W CA 0.329 57.731 57.345 0.096 0.000 1.270 13 W CB 0.076 29.530 29.460 -0.010 0.000 1.138 13 W HN 0.078 nan 8.180 nan 0.000 0.558 14 V N 4.993 125.045 119.914 0.231 0.000 3.001 14 V HA 0.539 4.659 4.120 -0.000 0.000 0.314 14 V C -0.300 175.864 176.094 0.118 0.000 1.099 14 V CA -1.427 60.958 62.300 0.140 0.000 0.989 14 V CB 1.924 33.791 31.823 0.075 0.000 1.040 14 V HN 0.420 nan 8.190 nan 0.000 0.434 15 L N 3.575 124.836 121.223 0.063 0.000 2.323 15 L HA 0.812 5.152 4.340 -0.000 0.000 0.265 15 L C -1.233 175.640 176.870 0.005 0.000 1.012 15 L CA -0.777 54.073 54.840 0.017 0.000 0.820 15 L CB 1.900 43.948 42.059 -0.019 0.000 1.334 15 L HN 0.866 nan 8.230 nan 0.000 0.427 16 I N 2.267 122.834 120.570 -0.005 0.000 2.728 16 I HA 0.189 4.359 4.170 -0.000 0.000 0.286 16 I C -2.031 174.091 176.117 0.007 0.000 1.623 16 I CA -0.125 61.175 61.300 0.000 0.000 1.048 16 I CB 1.977 39.978 38.000 0.002 0.000 1.474 16 I HN 0.692 nan 8.210 nan 0.000 0.439 17 D N 6.196 126.601 120.400 0.008 0.000 2.938 17 D HA 0.401 5.041 4.640 -0.000 0.000 0.369 17 D C -0.086 176.225 176.300 0.018 0.000 1.301 17 D CA -0.010 54.001 54.000 0.019 0.000 0.805 17 D CB 1.026 41.837 40.800 0.019 0.000 1.161 17 D HN 0.577 nan 8.370 nan 0.000 0.474 18 A N 1.683 124.513 122.820 0.016 0.000 2.897 18 A HA 0.204 4.524 4.320 -0.000 0.000 0.287 18 A C 1.362 178.958 177.584 0.020 0.000 1.748 18 A CA 0.013 52.058 52.037 0.014 0.000 1.397 18 A CB -0.359 18.647 19.000 0.010 0.000 1.049 18 A HN 0.562 nan 8.150 nan 0.000 0.592 19 E N 1.934 122.146 120.200 0.021 0.000 2.140 19 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 19 E C 1.426 178.037 176.600 0.019 0.000 0.973 19 E CA 0.818 57.232 56.400 0.023 0.000 0.829 19 E CB -0.168 29.547 29.700 0.025 0.000 0.781 19 E HN 0.457 nan 8.360 nan 0.000 0.466 20 G N 0.690 109.499 108.800 0.015 0.000 2.920 20 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.208 20 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.208 20 G C 0.589 175.496 174.900 0.012 0.000 1.159 20 G CA -0.227 44.880 45.100 0.013 0.000 0.784 20 G HN 0.072 nan 8.290 nan 0.000 0.535 21 K N -0.482 119.926 120.400 0.013 0.000 2.761 21 K HA 0.582 4.902 4.320 -0.000 0.000 0.286 21 K C -0.429 176.180 176.600 0.015 0.000 1.019 21 K CA -0.140 56.154 56.287 0.012 0.000 1.070 21 K CB 0.746 33.252 32.500 0.010 0.000 1.387 21 K HN 0.036 nan 8.250 nan 0.000 0.509 22 T N 1.127 115.690 114.554 0.015 0.000 2.956 22 T HA 0.253 4.603 4.350 -0.000 0.000 0.312 22 T C -0.810 173.904 174.700 0.023 0.000 1.151 22 T CA -0.853 61.258 62.100 0.019 0.000 1.024 22 T CB 0.861 69.739 68.868 0.017 0.000 1.140 22 T HN 0.538 nan 8.240 nan 0.000 0.473 23 L N 1.069 122.311 121.223 0.032 0.000 2.499 23 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 23 L C 1.116 178.005 176.870 0.032 0.000 1.234 23 L CA 0.671 55.534 54.840 0.039 0.000 0.839 23 L CB -0.564 41.529 42.059 0.056 0.000 1.104 23 L HN 0.960 nan 8.230 nan 0.000 0.500 24 G N 1.732 110.550 108.800 0.031 0.000 5.219 24 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 24 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 24 G C 1.137 176.045 174.900 0.013 0.000 1.495 24 G CA 0.247 45.360 45.100 0.022 0.000 0.988 24 G HN 0.694 nan 8.290 nan 0.000 0.707 25 R N 0.405 120.911 120.500 0.009 0.000 2.249 25 R HA 0.051 4.391 4.340 -0.000 0.000 0.230 25 R C 2.371 178.672 176.300 0.002 0.000 1.121 25 R CA 1.691 57.793 56.100 0.003 0.000 0.997 25 R CB -0.273 30.029 30.300 0.003 0.000 0.867 25 R HN 0.511 nan 8.270 nan 0.000 0.465 26 L N -1.055 120.173 121.223 0.008 0.000 2.435 26 L HA 0.272 4.612 4.340 -0.000 0.000 0.195 26 L C 2.050 178.925 176.870 0.009 0.000 1.072 26 L CA 1.267 56.111 54.840 0.007 0.000 0.833 26 L CB -0.711 41.356 42.059 0.013 0.000 1.081 26 L HN -0.035 nan 8.230 nan 0.000 0.485 27 A N -0.898 121.934 122.820 0.020 0.000 1.986 27 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 27 A C 2.316 179.908 177.584 0.014 0.000 1.171 27 A CA 2.457 54.510 52.037 0.027 0.000 0.640 27 A CB -1.398 17.630 19.000 0.046 0.000 0.811 27 A HN 0.591 nan 8.150 nan 0.000 0.451 28 T N -0.550 114.007 114.554 0.006 0.000 2.580 28 T HA -0.255 4.095 4.350 -0.000 0.000 0.265 28 T C 1.942 176.632 174.700 -0.016 0.000 1.063 28 T CA 2.209 64.305 62.100 -0.006 0.000 1.170 28 T CB -0.330 68.532 68.868 -0.011 0.000 0.863 28 T HN 0.619 nan 8.240 nan 0.000 0.418 29 K N 0.361 120.750 120.400 -0.018 0.000 1.985 29 K HA -0.008 4.312 4.320 -0.000 0.000 0.210 29 K C 2.372 178.959 176.600 -0.022 0.000 1.047 29 K CA 1.886 58.157 56.287 -0.027 0.000 0.932 29 K CB -0.526 31.956 32.500 -0.030 0.000 0.716 29 K HN 0.451 nan 8.250 nan 0.000 0.439 30 I N 1.417 121.979 120.570 -0.014 0.000 2.300 30 I HA -0.344 3.826 4.170 -0.000 0.000 0.252 30 I C 2.567 178.676 176.117 -0.014 0.000 1.119 30 I CA 1.307 62.599 61.300 -0.012 0.000 1.384 30 I CB -0.593 37.405 38.000 -0.004 0.000 1.062 30 I HN 0.216 nan 8.210 nan 0.000 0.426 31 A N 0.486 123.300 122.820 -0.009 0.000 1.854 31 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 31 A C 2.371 179.934 177.584 -0.035 0.000 1.192 31 A CA 2.179 54.210 52.037 -0.010 0.000 0.611 31 A CB -1.118 17.882 19.000 -0.001 0.000 0.832 31 A HN 0.347 nan 8.150 nan 0.000 0.442 32 T N 0.150 114.678 114.554 -0.044 0.000 2.897 32 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 32 T C 1.559 176.246 174.700 -0.021 0.000 1.084 32 T CA 1.517 63.574 62.100 -0.072 0.000 1.123 32 T CB -0.247 68.582 68.868 -0.065 0.000 0.865 32 T HN 0.204 nan 8.240 nan 0.000 0.496 33 L N -0.135 121.102 121.223 0.023 0.000 2.307 33 L HA 0.187 4.527 4.340 -0.000 0.000 0.211 33 L C 1.917 178.802 176.870 0.024 0.000 1.099 33 L CA 0.611 55.522 54.840 0.120 0.000 0.816 33 L CB -0.429 41.676 42.059 0.077 0.000 0.952 33 L HN 0.164 nan 8.230 nan 0.000 0.455 34 L N -0.623 120.577 121.223 -0.038 0.000 2.042 34 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 34 L C 2.061 178.882 176.870 -0.080 0.000 1.076 34 L CA 1.434 56.222 54.840 -0.086 0.000 0.749 34 L CB -0.895 41.122 42.059 -0.070 0.000 0.893 34 L HN 0.223 nan 8.230 nan 0.000 0.432 35 R N -1.482 118.981 120.500 -0.062 0.000 2.847 35 R HA 0.229 4.569 4.340 -0.000 0.000 0.157 35 R C 1.251 177.522 176.300 -0.050 0.000 0.803 35 R CA 0.544 56.647 56.100 0.005 0.000 1.442 35 R CB -0.776 29.439 30.300 -0.141 0.000 0.748 35 R HN 0.211 nan 8.270 nan 0.000 0.554 36 G N -0.399 108.401 108.800 0.000 0.000 3.228 36 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.245 36 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.245 36 G C 0.901 175.588 174.900 -0.355 0.000 1.051 36 G CA -0.282 44.769 45.100 -0.081 0.000 0.809 36 G HN 0.296 nan 8.290 nan 0.000 0.531 37 K N 1.367 121.350 120.400 -0.695 0.000 2.270 37 K HA -0.279 4.041 4.320 -0.000 0.000 0.208 37 K C 2.127 178.520 176.600 -0.343 0.000 1.041 37 K CA 2.458 58.283 56.287 -0.770 0.000 0.935 37 K CB -0.186 31.982 32.500 -0.554 0.000 0.731 37 K HN 0.749 nan 8.250 nan 0.000 0.482 38 H N -1.431 117.527 119.070 -0.187 0.000 2.334 38 H HA 0.095 4.651 4.556 -0.000 0.000 0.315 38 H C 0.243 175.549 175.328 -0.036 0.000 1.056 38 H CA -0.038 55.949 56.048 -0.102 0.000 1.418 38 H CB -0.598 29.119 29.762 -0.075 0.000 1.464 38 H HN 0.002 nan 8.280 nan 0.000 0.587 39 R N 3.612 124.057 120.500 -0.091 0.000 2.522 39 R HA 0.099 4.439 4.340 -0.000 0.000 0.284 39 R C -1.941 174.375 176.300 0.027 0.000 1.032 39 R CA -0.859 55.257 56.100 0.027 0.000 1.049 39 R CB -0.377 29.922 30.300 -0.001 0.000 0.956 39 R HN 0.176 nan 8.270 nan 0.000 0.422 40 P HA -0.168 nan 4.420 nan 0.000 0.238 40 P C -0.628 176.733 177.300 0.102 0.000 1.175 40 P CA 0.838 63.985 63.100 0.078 0.000 0.757 40 P CB 0.148 31.887 31.700 0.065 0.000 0.839 41 D N -1.786 118.679 120.400 0.109 0.000 2.271 41 D HA -0.067 4.573 4.640 -0.000 0.000 0.206 41 D C 0.835 177.221 176.300 0.143 0.000 0.967 41 D CA -0.113 53.949 54.000 0.103 0.000 0.867 41 D CB -0.726 40.117 40.800 0.073 0.000 0.960 41 D HN 0.301 nan 8.370 nan 0.000 0.509 42 W N 2.137 123.404 121.300 -0.055 0.000 2.473 42 W HA -0.242 4.418 4.660 -0.000 0.000 0.323 42 W C -0.958 175.531 176.519 -0.050 0.000 0.735 42 W CA 0.874 58.182 57.345 -0.062 0.000 0.712 42 W CB 0.023 29.445 29.460 -0.062 0.000 0.959 42 W HN -0.119 nan 8.180 nan 0.000 0.511 43 T N 7.589 121.588 114.554 -0.925 0.000 3.293 43 T HA 0.127 4.477 4.350 -0.000 0.000 0.320 43 T C -1.362 172.571 174.700 -1.279 0.000 0.995 43 T CA -0.812 60.778 62.100 -0.850 0.000 1.041 43 T CB 1.963 70.611 68.868 -0.367 0.000 1.058 43 T HN 0.294 nan 8.240 nan 0.000 0.453 44 P HA 0.004 nan 4.420 nan 0.000 0.242 44 P C 0.552 177.627 177.300 -0.375 0.000 1.197 44 P CA 0.629 63.261 63.100 -0.780 0.000 0.765 44 P CB 0.197 31.642 31.700 -0.425 0.000 0.936 45 N N -1.316 117.183 118.700 -0.335 0.000 2.257 45 N HA -0.022 4.718 4.740 -0.000 0.000 0.200 45 N C 1.244 176.666 175.510 -0.148 0.000 1.163 45 N CA -0.049 52.889 53.050 -0.187 0.000 0.891 45 N CB -0.767 37.632 38.487 -0.146 0.000 1.067 45 N HN -0.062 nan 8.380 nan 0.000 0.497 46 V N -0.161 119.645 119.914 -0.179 0.000 2.672 46 V HA 0.534 4.654 4.120 -0.000 0.000 0.242 46 V C 0.565 176.613 176.094 -0.076 0.000 1.059 46 V CA 1.155 63.388 62.300 -0.111 0.000 1.081 46 V CB -0.631 31.130 31.823 -0.104 0.000 0.752 46 V HN 0.528 nan 8.190 nan 0.000 0.472 47 A N 0.184 122.959 122.820 -0.075 0.000 3.450 47 A HA -0.141 4.179 4.320 -0.000 0.000 0.239 47 A C 0.468 178.030 177.584 -0.036 0.000 1.321 47 A CA 0.850 52.862 52.037 -0.041 0.000 0.824 47 A CB -2.477 16.494 19.000 -0.049 0.000 1.024 47 A HN 0.976 nan 8.150 nan 0.000 0.569 48 M N -0.418 119.176 119.600 -0.011 0.000 2.729 48 M HA 0.517 4.997 4.480 -0.000 0.000 0.229 48 M C 1.140 177.429 176.300 -0.019 0.000 1.280 48 M CA 0.242 55.541 55.300 -0.002 0.000 1.012 48 M CB -1.160 31.449 32.600 0.014 0.000 1.603 48 M HN 0.946 nan 8.290 nan 0.000 0.452 49 G N 0.373 109.138 108.800 -0.058 0.000 2.379 49 G HA2 0.186 4.146 3.960 -0.000 0.000 0.287 49 G HA3 0.186 4.146 3.960 -0.000 0.000 0.287 49 G C -0.900 173.917 174.900 -0.137 0.000 1.422 49 G CA -0.190 44.842 45.100 -0.112 0.000 1.081 49 G HN 0.467 nan 8.290 nan 0.000 0.569 50 D N -1.448 118.852 120.400 -0.167 0.000 2.602 50 D HA 0.337 4.977 4.640 -0.000 0.000 0.245 50 D C -0.763 175.420 176.300 -0.196 0.000 1.325 50 D CA -0.394 53.555 54.000 -0.086 0.000 0.952 50 D CB 0.879 41.726 40.800 0.078 0.000 1.317 50 D HN 0.109 nan 8.370 nan 0.000 0.577 51 F N 1.435 121.154 119.950 -0.385 0.000 2.590 51 F HA 0.132 4.659 4.527 -0.000 0.000 0.389 51 F C 0.871 176.439 175.800 -0.387 0.000 1.049 51 F CA 0.275 57.902 58.000 -0.621 0.000 1.199 51 F CB 0.339 38.428 39.000 -1.517 0.000 1.058 51 F HN -0.003 nan 8.300 nan 0.000 0.556 52 V N 4.561 124.402 119.914 -0.122 0.000 2.732 52 V HA 0.569 4.689 4.120 -0.000 0.000 0.310 52 V C -0.479 175.629 176.094 0.023 0.000 1.053 52 V CA -0.753 61.529 62.300 -0.030 0.000 0.957 52 V CB 2.273 34.072 31.823 -0.041 0.000 1.018 52 V HN 0.381 nan 8.190 nan 0.000 0.452 53 V N 4.232 124.190 119.914 0.073 0.000 2.538 53 V HA 0.248 4.368 4.120 -0.000 0.000 0.265 53 V C -0.302 175.849 176.094 0.096 0.000 0.977 53 V CA -0.431 61.952 62.300 0.138 0.000 0.852 53 V CB 1.438 33.370 31.823 0.182 0.000 1.058 53 V HN 0.528 nan 8.190 nan 0.000 0.462 54 V N 4.669 124.639 119.914 0.093 0.000 2.427 54 V HA 0.314 4.434 4.120 -0.000 0.000 0.268 54 V C 0.292 176.463 176.094 0.129 0.000 1.046 54 V CA 0.384 62.729 62.300 0.074 0.000 0.970 54 V CB 1.692 33.546 31.823 0.052 0.000 1.001 54 V HN 0.545 nan 8.190 nan 0.000 0.476 55 V N 6.043 126.014 119.914 0.096 0.000 3.096 55 V HA 0.501 4.621 4.120 -0.000 0.000 0.319 55 V C 0.597 176.755 176.094 0.107 0.000 1.082 55 V CA -0.303 62.078 62.300 0.135 0.000 1.022 55 V CB 1.653 33.511 31.823 0.059 0.000 1.103 55 V HN 1.109 nan 8.190 nan 0.000 0.455 56 N N 1.516 120.288 118.700 0.120 0.000 2.663 56 N HA -0.149 4.591 4.740 -0.000 0.000 0.263 56 N C 0.227 175.784 175.510 0.078 0.000 1.109 56 N CA 0.244 53.345 53.050 0.086 0.000 0.701 56 N CB -0.455 38.068 38.487 0.060 0.000 0.879 56 N HN 1.006 nan 8.380 nan 0.000 0.550 57 A N 2.279 125.154 122.820 0.090 0.000 2.802 57 A HA 0.063 4.383 4.320 -0.000 0.000 0.204 57 A C 1.107 178.721 177.584 0.051 0.000 1.677 57 A CA 1.327 53.407 52.037 0.070 0.000 1.023 57 A CB -0.387 18.656 19.000 0.072 0.000 1.619 57 A HN 0.917 nan 8.150 nan 0.000 0.751 58 D N -2.021 118.404 120.400 0.041 0.000 3.488 58 D HA -0.396 4.244 4.640 -0.000 0.000 0.167 58 D C 0.507 176.824 176.300 0.029 0.000 1.091 58 D CA 1.823 55.840 54.000 0.029 0.000 0.905 58 D CB -0.849 39.966 40.800 0.024 0.000 0.481 58 D HN 0.627 nan 8.370 nan 0.000 0.457 59 K N -0.890 119.524 120.400 0.023 0.000 8.940 59 K HA -0.274 4.046 4.320 -0.000 0.000 0.489 59 K C 1.080 177.692 176.600 0.021 0.000 0.452 59 K CA 1.956 58.256 56.287 0.022 0.000 1.842 59 K CB -2.483 30.032 32.500 0.025 0.000 0.915 59 K HN 0.746 nan 8.250 nan 0.000 1.015 60 I N 4.434 125.019 120.570 0.025 0.000 3.477 60 I HA -0.213 3.957 4.170 -0.000 0.000 0.295 60 I C 0.944 177.074 176.117 0.022 0.000 1.225 60 I CA 0.544 61.859 61.300 0.025 0.000 1.431 60 I CB -0.439 37.580 38.000 0.031 0.000 1.516 60 I HN 0.086 nan 8.210 nan 0.000 0.603 61 R N 4.498 125.009 120.500 0.019 0.000 2.678 61 R HA 0.150 4.490 4.340 -0.000 0.000 0.264 61 R C -0.173 176.139 176.300 0.019 0.000 0.995 61 R CA -0.289 55.821 56.100 0.017 0.000 1.098 61 R CB 0.404 30.712 30.300 0.013 0.000 0.949 61 R HN 0.422 nan 8.270 nan 0.000 0.422 62 V N 1.958 121.883 119.914 0.019 0.000 2.604 62 V HA 0.257 4.377 4.120 -0.000 0.000 0.305 62 V C -0.357 175.747 176.094 0.017 0.000 1.043 62 V CA -0.517 61.796 62.300 0.022 0.000 0.888 62 V CB 2.340 34.179 31.823 0.027 0.000 0.995 62 V HN 0.897 nan 8.190 nan 0.000 0.429 63 T N 5.013 119.576 114.554 0.015 0.000 2.889 63 T HA 0.670 5.020 4.350 -0.000 0.000 0.291 63 T C 0.534 175.240 174.700 0.010 0.000 0.995 63 T CA 0.563 62.670 62.100 0.011 0.000 1.092 63 T CB 1.055 69.928 68.868 0.008 0.000 0.954 63 T HN 1.796 nan 8.240 nan 0.000 0.506 64 G N 2.298 111.103 108.800 0.008 0.000 2.645 64 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 64 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 64 G C -0.324 174.581 174.900 0.008 0.000 1.322 64 G CA -0.398 44.706 45.100 0.006 0.000 0.898 64 G HN 0.774 nan 8.290 nan 0.000 0.573 65 K N 0.448 120.852 120.400 0.007 0.000 3.216 65 K HA 0.229 4.549 4.320 -0.000 0.000 0.277 65 K C 1.504 178.111 176.600 0.012 0.000 1.246 65 K CA 0.189 56.482 56.287 0.009 0.000 1.227 65 K CB 0.265 32.770 32.500 0.007 0.000 1.487 65 K HN 0.429 nan 8.250 nan 0.000 0.341 66 K N 0.282 120.692 120.400 0.016 0.000 2.243 66 K HA 0.030 4.350 4.320 -0.000 0.000 0.201 66 K C 0.139 176.760 176.600 0.035 0.000 1.051 66 K CA 0.366 56.667 56.287 0.024 0.000 0.970 66 K CB 0.134 32.651 32.500 0.027 0.000 0.755 66 K HN 0.120 nan 8.250 nan 0.000 0.465 67 L N 1.798 123.039 121.223 0.029 0.000 2.410 67 L HA -0.017 4.323 4.340 -0.000 0.000 0.273 67 L C 0.851 177.738 176.870 0.027 0.000 1.152 67 L CA 0.763 55.621 54.840 0.030 0.000 0.855 67 L CB 0.527 42.599 42.059 0.021 0.000 1.129 67 L HN 0.179 nan 8.230 nan 0.000 0.463 68 E N 0.565 120.785 120.200 0.032 0.000 4.524 68 E HA -0.270 4.080 4.350 -0.000 0.000 0.156 68 E C 0.902 177.518 176.600 0.028 0.000 1.022 68 E CA 1.850 58.267 56.400 0.027 0.000 2.575 68 E CB -0.663 29.049 29.700 0.019 0.000 1.632 68 E HN 0.833 nan 8.360 nan 0.000 0.569 69 Q N 0.864 120.679 119.800 0.024 0.000 2.222 69 Q HA 0.147 4.487 4.340 -0.000 0.000 0.206 69 Q C 0.155 176.164 176.000 0.015 0.000 0.877 69 Q CA 0.315 56.128 55.803 0.016 0.000 0.958 69 Q CB 0.530 29.273 28.738 0.009 0.000 1.075 69 Q HN -0.077 nan 8.270 nan 0.000 0.483 70 K N 1.245 121.666 120.400 0.036 0.000 2.324 70 K HA 0.517 4.837 4.320 -0.000 0.000 0.253 70 K C -1.389 175.255 176.600 0.074 0.000 0.932 70 K CA -0.310 56.001 56.287 0.040 0.000 0.799 70 K CB 1.087 33.643 32.500 0.092 0.000 1.154 70 K HN -0.045 nan 8.250 nan 0.000 0.425 71 I N 4.177 124.747 120.570 -0.001 0.000 2.619 71 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 71 I C -1.174 174.896 176.117 -0.077 0.000 1.100 71 I CA -1.088 60.241 61.300 0.049 0.000 1.043 71 I CB 1.630 39.639 38.000 0.015 0.000 1.239 71 I HN 0.546 nan 8.210 nan 0.000 0.420 72 Y N 2.864 123.147 120.300 -0.028 0.000 2.377 72 Y HA 0.525 5.075 4.550 -0.000 0.000 0.339 72 Y C 0.473 176.394 175.900 0.035 0.000 1.011 72 Y CA -0.779 57.306 58.100 -0.025 0.000 1.093 72 Y CB 2.150 40.588 38.460 -0.036 0.000 1.201 72 Y HN 0.452 nan 8.280 nan 0.000 0.455 73 T N 1.893 116.533 114.554 0.145 0.000 2.918 73 T HA 0.809 5.159 4.350 -0.000 0.000 0.286 73 T C -0.554 174.244 174.700 0.163 0.000 1.026 73 T CA -1.204 60.974 62.100 0.130 0.000 1.031 73 T CB 2.057 70.965 68.868 0.067 0.000 1.046 73 T HN 0.545 nan 8.240 nan 0.000 0.479 74 R N 0.555 121.147 120.500 0.154 0.000 2.566 74 R HA 0.320 4.660 4.340 -0.000 0.000 0.271 74 R C -2.192 174.233 176.300 0.209 0.000 1.071 74 R CA -0.814 55.380 56.100 0.158 0.000 0.915 74 R CB 2.268 32.643 30.300 0.125 0.000 1.228 74 R HN 0.782 nan 8.270 nan 0.000 0.449 75 Y N 2.160 122.491 120.300 0.052 0.000 2.686 75 Y HA 0.166 4.716 4.550 -0.000 0.000 0.331 75 Y C -0.217 175.728 175.900 0.074 0.000 0.996 75 Y CA -0.894 57.240 58.100 0.055 0.000 1.293 75 Y CB 1.149 39.631 38.460 0.037 0.000 1.092 75 Y HN 0.544 nan 8.280 nan 0.000 0.524 76 S N 3.040 118.650 115.700 -0.150 0.000 3.829 76 S HA 0.153 4.623 4.470 -0.000 0.000 0.250 76 S C 1.530 175.984 174.600 -0.243 0.000 1.263 76 S CA -0.035 58.117 58.200 -0.080 0.000 0.955 76 S CB -0.270 62.940 63.200 0.017 0.000 1.611 76 S HN 1.144 nan 8.310 nan 0.000 0.483 77 G N 1.512 110.027 108.800 -0.476 0.000 3.156 77 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.352 77 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.352 77 G C 0.039 174.552 174.900 -0.645 0.000 0.772 77 G CA 1.111 45.855 45.100 -0.593 0.000 0.650 77 G HN 0.712 nan 8.290 nan 0.000 0.646 78 Y N -0.073 119.906 120.300 -0.535 0.000 2.645 78 Y HA 0.533 5.083 4.550 -0.000 0.000 0.341 78 Y C -1.820 173.986 175.900 -0.157 0.000 1.234 78 Y CA -2.266 55.683 58.100 -0.252 0.000 1.352 78 Y CB 0.602 38.957 38.460 -0.176 0.000 1.556 78 Y HN -0.119 nan 8.280 nan 0.000 0.607 79 P HA 0.276 nan 4.420 nan 0.000 0.294 79 P C 0.100 177.466 177.300 0.109 0.000 1.294 79 P CA 0.194 63.366 63.100 0.121 0.000 0.827 79 P CB 1.233 32.995 31.700 0.103 0.000 0.992 80 G N 2.500 111.376 108.800 0.128 0.000 2.196 80 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.268 80 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.268 80 G C 0.857 175.824 174.900 0.112 0.000 0.975 80 G CA 0.150 45.315 45.100 0.109 0.000 0.648 80 G HN 0.885 nan 8.290 nan 0.000 0.538 81 G N -0.198 108.656 108.800 0.090 0.000 2.894 81 G HA2 0.442 4.402 3.960 -0.000 0.000 0.265 81 G HA3 0.442 4.402 3.960 -0.000 0.000 0.265 81 G C -0.093 174.878 174.900 0.118 0.000 0.735 81 G CA 0.636 45.734 45.100 -0.003 0.000 2.064 81 G HN 1.231 nan 8.290 nan 0.000 0.590 82 L N 0.418 121.750 121.223 0.180 0.000 2.518 82 L HA 0.444 4.784 4.340 -0.000 0.000 0.262 82 L C -0.480 176.466 176.870 0.127 0.000 0.982 82 L CA -1.189 53.781 54.840 0.217 0.000 0.873 82 L CB 1.224 43.430 42.059 0.244 0.000 1.198 82 L HN -0.070 nan 8.230 nan 0.000 0.427 83 K N 3.997 124.465 120.400 0.112 0.000 2.270 83 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 83 K C -0.577 176.080 176.600 0.095 0.000 1.023 83 K CA -0.244 56.097 56.287 0.089 0.000 0.955 83 K CB 1.021 33.571 32.500 0.083 0.000 0.975 83 K HN 0.546 nan 8.250 nan 0.000 0.471 84 K N 3.251 123.699 120.400 0.080 0.000 2.679 84 K HA 0.333 4.653 4.320 -0.000 0.000 0.188 84 K C -0.409 176.239 176.600 0.081 0.000 1.055 84 K CA -0.253 56.081 56.287 0.078 0.000 1.006 84 K CB 0.645 33.180 32.500 0.057 0.000 1.317 84 K HN 0.426 nan 8.250 nan 0.000 0.584 85 I N 3.982 124.616 120.570 0.106 0.000 2.315 85 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 85 I C -1.930 174.264 176.117 0.128 0.000 1.006 85 I CA -2.424 58.935 61.300 0.098 0.000 1.265 85 I CB 1.150 39.204 38.000 0.089 0.000 1.387 85 I HN 0.304 nan 8.210 nan 0.000 0.475 86 P HA -0.083 nan 4.420 nan 0.000 0.273 86 P C 0.537 177.904 177.300 0.111 0.000 1.258 86 P CA -0.016 63.145 63.100 0.101 0.000 0.802 86 P CB 1.111 32.845 31.700 0.058 0.000 1.040 87 L N 0.037 121.330 121.223 0.116 0.000 2.102 87 L HA -0.098 4.242 4.340 -0.000 0.000 0.202 87 L C 2.607 179.471 176.870 -0.010 0.000 1.076 87 L CA 1.159 56.037 54.840 0.064 0.000 0.761 87 L CB -0.626 41.525 42.059 0.153 0.000 0.921 87 L HN 0.335 nan 8.230 nan 0.000 0.444 88 E N -0.452 119.756 120.200 0.013 0.000 2.171 88 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 88 E C 1.840 178.431 176.600 -0.015 0.000 0.997 88 E CA 0.771 57.170 56.400 -0.001 0.000 0.810 88 E CB -0.225 29.480 29.700 0.007 0.000 0.738 88 E HN 0.242 nan 8.360 nan 0.000 0.467 89 K N 0.629 121.023 120.400 -0.010 0.000 2.074 89 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 89 K C 2.046 178.625 176.600 -0.035 0.000 1.048 89 K CA 1.173 57.452 56.287 -0.013 0.000 0.926 89 K CB -0.271 32.233 32.500 0.007 0.000 0.713 89 K HN 0.228 nan 8.250 nan 0.000 0.444 90 M N 0.380 119.937 119.600 -0.071 0.000 2.126 90 M HA -0.173 4.307 4.480 -0.000 0.000 0.259 90 M C 2.393 178.659 176.300 -0.056 0.000 1.073 90 M CA 1.436 56.686 55.300 -0.083 0.000 1.103 90 M CB -1.094 31.383 32.600 -0.205 0.000 1.284 90 M HN 0.050 nan 8.290 nan 0.000 0.420 91 L N 0.148 121.339 121.223 -0.053 0.000 2.230 91 L HA -0.256 4.084 4.340 -0.000 0.000 0.217 91 L C 2.455 179.299 176.870 -0.043 0.000 1.090 91 L CA 1.439 56.259 54.840 -0.035 0.000 0.771 91 L CB -0.974 41.072 42.059 -0.022 0.000 0.892 91 L HN 0.376 nan 8.230 nan 0.000 0.438 92 A N -2.202 120.587 122.820 -0.051 0.000 2.167 92 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 92 A C 1.120 178.639 177.584 -0.109 0.000 1.151 92 A CA 1.282 53.283 52.037 -0.060 0.000 0.735 92 A CB -0.026 18.947 19.000 -0.044 0.000 0.802 92 A HN 0.336 nan 8.150 nan 0.000 0.467 93 T N -0.943 113.517 114.554 -0.157 0.000 4.054 93 T HA 0.430 4.780 4.350 -0.000 0.000 0.353 93 T C -0.903 173.530 174.700 -0.446 0.000 0.979 93 T CA -0.322 61.551 62.100 -0.378 0.000 1.047 93 T CB -0.231 68.388 68.868 -0.416 0.000 1.121 93 T HN 0.529 nan 8.240 nan 0.000 0.469 94 H N 2.757 121.822 119.070 -0.009 0.000 3.031 94 H HA -0.083 4.473 4.556 -0.000 0.000 0.293 94 H C -2.210 173.107 175.328 -0.019 0.000 1.305 94 H CA 0.640 56.683 56.048 -0.009 0.000 1.162 94 H CB -1.821 27.935 29.762 -0.011 0.000 1.341 94 H HN 0.571 nan 8.280 nan 0.000 0.413 95 P HA -0.236 nan 4.420 nan 0.000 0.218 95 P C 1.637 178.963 177.300 0.042 0.000 1.146 95 P CA 2.013 65.129 63.100 0.026 0.000 0.820 95 P CB 0.228 31.938 31.700 0.016 0.000 0.778 96 E N 1.384 121.621 120.200 0.062 0.000 2.097 96 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 96 E C 2.009 178.644 176.600 0.058 0.000 1.000 96 E CA 1.063 57.494 56.400 0.051 0.000 0.804 96 E CB -1.048 28.672 29.700 0.034 0.000 0.740 96 E HN 0.272 nan 8.360 nan 0.000 0.454 97 R N 0.834 121.377 120.500 0.071 0.000 2.143 97 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 97 R C 2.753 179.127 176.300 0.123 0.000 1.126 97 R CA 2.476 58.631 56.100 0.092 0.000 0.927 97 R CB -1.282 29.056 30.300 0.064 0.000 0.860 97 R HN 0.182 nan 8.270 nan 0.000 0.433 98 V N 1.216 121.152 119.914 0.036 0.000 2.311 98 V HA -0.315 3.805 4.120 -0.000 0.000 0.256 98 V C 2.340 178.516 176.094 0.136 0.000 1.077 98 V CA 1.945 64.278 62.300 0.054 0.000 1.067 98 V CB -0.834 30.990 31.823 0.002 0.000 0.659 98 V HN 0.342 nan 8.190 nan 0.000 0.451 99 L N 0.111 121.397 121.223 0.104 0.000 2.179 99 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 99 L C 2.672 179.619 176.870 0.130 0.000 1.096 99 L CA 1.987 56.886 54.840 0.099 0.000 0.779 99 L CB -0.739 41.358 42.059 0.063 0.000 0.922 99 L HN 0.577 nan 8.230 nan 0.000 0.443 100 E N -1.642 118.653 120.200 0.158 0.000 2.076 100 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 100 E C 1.815 178.602 176.600 0.311 0.000 0.979 100 E CA 0.438 56.976 56.400 0.231 0.000 0.807 100 E CB -0.285 29.551 29.700 0.226 0.000 0.761 100 E HN 0.420 nan 8.360 nan 0.000 0.454 101 H N 0.632 119.811 119.070 0.181 0.000 2.543 101 H HA 0.102 4.658 4.556 -0.000 0.000 0.286 101 H C 1.599 177.021 175.328 0.155 0.000 1.037 101 H CA 1.107 57.263 56.048 0.179 0.000 1.250 101 H CB 0.185 30.112 29.762 0.275 0.000 1.373 101 H HN 0.225 nan 8.280 nan 0.000 0.580 102 A N -0.495 122.495 122.820 0.284 0.000 1.887 102 A HA 0.021 4.341 4.320 -0.000 0.000 0.210 102 A C 2.640 180.308 177.584 0.141 0.000 1.221 102 A CA 0.912 53.058 52.037 0.182 0.000 0.635 102 A CB -0.393 18.689 19.000 0.137 0.000 0.881 102 A HN 0.206 nan 8.150 nan 0.000 0.456 103 V N 0.568 120.571 119.914 0.148 0.000 2.488 103 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 103 V C 2.388 178.577 176.094 0.159 0.000 1.046 103 V CA 1.947 64.323 62.300 0.126 0.000 1.053 103 V CB -0.785 31.102 31.823 0.106 0.000 0.679 103 V HN 0.616 nan 8.190 nan 0.000 0.458 104 K N 1.326 121.867 120.400 0.236 0.000 2.000 104 K HA -0.220 4.100 4.320 -0.000 0.000 0.218 104 K C 1.940 178.561 176.600 0.036 0.000 1.053 104 K CA 2.112 58.482 56.287 0.138 0.000 0.946 104 K CB -0.853 31.628 32.500 -0.031 0.000 0.723 104 K HN 0.505 nan 8.250 nan 0.000 0.446 105 G N 0.384 109.220 108.800 0.060 0.000 2.780 105 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.205 105 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.205 105 G C 0.719 175.641 174.900 0.037 0.000 1.158 105 G CA 0.374 45.502 45.100 0.048 0.000 0.812 105 G HN 0.348 nan 8.290 nan 0.000 0.521 106 M N 0.270 119.895 119.600 0.042 0.000 3.637 106 M HA 0.386 4.866 4.480 -0.000 0.000 0.452 106 M C -0.959 175.360 176.300 0.031 0.000 1.718 106 M CA 0.038 55.356 55.300 0.030 0.000 0.690 106 M CB 0.908 33.526 32.600 0.031 0.000 1.448 106 M HN -0.090 nan 8.290 nan 0.000 0.524 107 L N -0.448 120.792 121.223 0.029 0.000 2.350 107 L HA 0.719 5.059 4.340 -0.000 0.000 0.260 107 L C -2.293 174.590 176.870 0.022 0.000 1.015 107 L CA -2.100 52.762 54.840 0.036 0.000 0.821 107 L CB 1.549 43.645 42.059 0.060 0.000 1.370 107 L HN -0.029 nan 8.230 nan 0.000 0.416 108 P HA 0.076 nan 4.420 nan 0.000 0.264 108 P C -0.114 177.188 177.300 0.004 0.000 1.183 108 P CA 0.033 63.150 63.100 0.028 0.000 0.763 108 P CB 0.597 32.326 31.700 0.049 0.000 0.807 109 K N 1.640 122.037 120.400 -0.004 0.000 2.148 109 K HA -0.033 4.287 4.320 -0.000 0.000 0.204 109 K C 1.597 178.183 176.600 -0.023 0.000 1.050 109 K CA 1.086 57.361 56.287 -0.021 0.000 0.942 109 K CB -0.392 32.097 32.500 -0.019 0.000 0.724 109 K HN 0.617 nan 8.250 nan 0.000 0.446 110 G N 1.765 110.556 108.800 -0.014 0.000 2.441 110 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.258 110 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.258 110 G C -1.690 173.200 174.900 -0.016 0.000 1.487 110 G CA -0.516 44.575 45.100 -0.015 0.000 1.058 110 G HN -0.059 nan 8.290 nan 0.000 0.552 111 P HA -0.064 nan 4.420 nan 0.000 0.213 111 P C 2.193 179.492 177.300 -0.001 0.000 1.170 111 P CA 0.556 63.651 63.100 -0.008 0.000 0.893 111 P CB -0.061 31.634 31.700 -0.008 0.000 0.784 112 L N -0.196 121.026 121.223 -0.002 0.000 2.079 112 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 112 L C 2.119 179.001 176.870 0.019 0.000 1.081 112 L CA 2.388 57.230 54.840 0.003 0.000 0.752 112 L CB -1.683 40.374 42.059 -0.004 0.000 0.896 112 L HN -0.044 nan 8.230 nan 0.000 0.433 113 G N -0.399 108.413 108.800 0.020 0.000 2.545 113 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 113 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 113 G C 1.703 176.635 174.900 0.054 0.000 1.218 113 G CA 1.020 46.140 45.100 0.032 0.000 0.787 113 G HN 0.443 nan 8.290 nan 0.000 0.571 114 R N -0.130 120.380 120.500 0.016 0.000 2.139 114 R HA -0.068 4.272 4.340 -0.000 0.000 0.243 114 R C 2.636 179.013 176.300 0.129 0.000 1.145 114 R CA 1.381 57.498 56.100 0.029 0.000 0.976 114 R CB -0.281 29.999 30.300 -0.034 0.000 0.866 114 R HN 0.353 nan 8.270 nan 0.000 0.449 115 R N 1.039 121.580 120.500 0.067 0.000 2.070 115 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 115 R C 2.118 178.432 176.300 0.024 0.000 1.138 115 R CA 1.449 57.577 56.100 0.046 0.000 0.936 115 R CB -0.332 29.976 30.300 0.013 0.000 0.839 115 R HN 0.164 nan 8.270 nan 0.000 0.429 116 L N 0.028 121.256 121.223 0.009 0.000 2.131 116 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 116 L C 2.265 179.111 176.870 -0.040 0.000 1.092 116 L CA 0.888 55.691 54.840 -0.062 0.000 0.759 116 L CB -0.465 41.572 42.059 -0.037 0.000 0.903 116 L HN 0.259 nan 8.230 nan 0.000 0.435 117 F N 1.229 121.131 119.950 -0.080 0.000 2.147 117 F HA -0.308 4.219 4.527 -0.000 0.000 0.301 117 F C 2.345 178.104 175.800 -0.069 0.000 1.084 117 F CA 1.690 59.651 58.000 -0.065 0.000 1.268 117 F CB -0.159 38.814 39.000 -0.045 0.000 1.009 117 F HN -0.052 nan 8.300 nan 0.000 0.486 118 K N -0.001 120.362 120.400 -0.061 0.000 2.002 118 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 118 K C 1.834 178.315 176.600 -0.198 0.000 1.048 118 K CA 1.294 57.508 56.287 -0.121 0.000 0.930 118 K CB -0.392 32.119 32.500 0.018 0.000 0.714 118 K HN 0.170 nan 8.250 nan 0.000 0.438 119 R N 1.153 121.490 120.500 -0.271 0.000 2.417 119 R HA -0.054 4.286 4.340 -0.000 0.000 0.220 119 R C 0.578 176.661 176.300 -0.362 0.000 1.128 119 R CA 0.427 56.215 56.100 -0.520 0.000 1.048 119 R CB -0.562 29.185 30.300 -0.921 0.000 0.835 119 R HN 0.183 nan 8.270 nan 0.000 0.483 120 L N 1.988 123.022 121.223 -0.316 0.000 2.287 120 L HA 0.265 4.605 4.340 -0.000 0.000 0.280 120 L C -0.794 175.925 176.870 -0.252 0.000 1.055 120 L CA -0.551 54.116 54.840 -0.289 0.000 0.863 120 L CB 0.961 42.800 42.059 -0.367 0.000 1.245 120 L HN -0.243 nan 8.230 nan 0.000 0.432 121 K N 3.510 123.849 120.400 -0.103 0.000 2.257 121 K HA 0.378 4.698 4.320 -0.000 0.000 0.270 121 K C -0.355 176.235 176.600 -0.016 0.000 1.098 121 K CA -0.084 56.185 56.287 -0.029 0.000 0.943 121 K CB 1.070 33.717 32.500 0.246 0.000 1.316 121 K HN 0.311 nan 8.250 nan 0.000 0.447 122 V N 3.364 123.156 119.914 -0.204 0.000 2.863 122 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 122 V C -0.839 175.085 176.094 -0.283 0.000 1.061 122 V CA -0.600 61.635 62.300 -0.109 0.000 1.024 122 V CB 0.954 32.719 31.823 -0.096 0.000 1.049 122 V HN 0.562 nan 8.190 nan 0.000 0.471 123 Y N 0.627 120.972 120.300 0.076 0.000 2.358 123 Y HA 0.527 5.077 4.550 -0.000 0.000 0.324 123 Y C 0.163 176.102 175.900 0.065 0.000 1.123 123 Y CA -0.632 57.518 58.100 0.084 0.000 1.067 123 Y CB 1.689 40.218 38.460 0.116 0.000 1.230 123 Y HN 0.639 nan 8.280 nan 0.000 0.429 124 A N 2.731 125.669 122.820 0.196 0.000 2.797 124 A HA 0.567 4.887 4.320 -0.000 0.000 0.296 124 A C 0.613 178.284 177.584 0.144 0.000 1.580 124 A CA 0.998 53.114 52.037 0.132 0.000 1.277 124 A CB -0.863 18.193 19.000 0.092 0.000 1.101 124 A HN 0.965 nan 8.150 nan 0.000 0.562 125 G N 1.984 110.867 108.800 0.139 0.000 3.259 125 G HA2 0.599 4.559 3.960 -0.000 0.000 0.193 125 G HA3 0.599 4.559 3.960 -0.000 0.000 0.193 125 G C -1.879 173.064 174.900 0.071 0.000 1.457 125 G CA -0.082 45.080 45.100 0.105 0.000 0.771 125 G HN 0.465 nan 8.290 nan 0.000 0.765 126 P HA 0.150 nan 4.420 nan 0.000 0.327 126 P C -0.967 176.374 177.300 0.069 0.000 1.414 126 P CA 0.702 63.858 63.100 0.092 0.000 0.823 126 P CB -0.064 31.689 31.700 0.088 0.000 1.899 127 D N -1.727 118.728 120.400 0.091 0.000 4.669 127 D HA -0.093 4.547 4.640 -0.000 0.000 0.240 127 D C -0.435 175.721 176.300 -0.241 0.000 1.111 127 D CA 0.569 54.523 54.000 -0.078 0.000 1.179 127 D CB -1.777 38.964 40.800 -0.098 0.000 0.750 127 D HN 0.529 nan 8.370 nan 0.000 0.360 128 H N 0.830 119.641 119.070 -0.432 0.000 2.572 128 H HA 0.369 4.925 4.556 -0.000 0.000 0.248 128 H C -2.371 172.304 175.328 -1.090 0.000 1.397 128 H CA -2.475 53.034 56.048 -0.898 0.000 1.319 128 H CB 0.288 29.828 29.762 -0.371 0.000 1.452 128 H HN 0.049 nan 8.280 nan 0.000 0.535 129 P HA -0.204 nan 4.420 nan 0.000 0.178 129 P C -0.848 176.130 177.300 -0.538 0.000 1.316 129 P CA 1.155 63.882 63.100 -0.622 0.000 0.895 129 P CB -1.138 30.344 31.700 -0.363 0.000 1.673 130 H N -3.486 115.462 119.070 -0.203 0.000 3.154 130 H HA 0.563 5.119 4.556 -0.000 0.000 0.330 130 H C -0.673 174.552 175.328 -0.171 0.000 1.033 130 H CA -1.018 54.936 56.048 -0.158 0.000 1.393 130 H CB 0.216 29.915 29.762 -0.105 0.000 1.951 130 H HN -0.300 nan 8.280 nan 0.000 0.466 131 Q N 2.796 122.569 119.800 -0.044 0.000 2.656 131 Q HA 0.641 4.981 4.340 -0.000 0.000 0.389 131 Q C -0.793 175.125 176.000 -0.136 0.000 0.883 131 Q CA -0.008 55.755 55.803 -0.068 0.000 1.056 131 Q CB 0.444 29.128 28.738 -0.091 0.000 1.391 131 Q HN 0.831 nan 8.270 nan 0.000 0.399 132 A N 1.746 124.408 122.820 -0.263 0.000 3.213 132 A HA 0.564 4.884 4.320 -0.000 0.000 0.308 132 A C -0.277 177.073 177.584 -0.391 0.000 1.177 132 A CA 0.075 51.916 52.037 -0.325 0.000 1.010 132 A CB -0.100 18.650 19.000 -0.416 0.000 1.092 132 A HN 0.558 nan 8.150 nan 0.000 0.583 133 Q N -0.447 119.218 119.800 -0.225 0.000 2.664 133 Q HA -0.117 4.223 4.340 -0.000 0.000 0.056 133 Q C -1.285 174.676 176.000 -0.064 0.000 1.475 133 Q CA 0.583 56.310 55.803 -0.126 0.000 0.427 133 Q CB -0.161 28.504 28.738 -0.121 0.000 3.363 133 Q HN 1.139 nan 8.270 nan 0.000 0.344 134 R N -0.675 119.860 120.500 0.058 0.000 2.441 134 R HA 0.298 4.638 4.340 -0.000 0.000 0.143 134 R C -2.951 173.412 176.300 0.104 0.000 0.970 134 R CA -0.441 55.739 56.100 0.133 0.000 0.936 134 R CB -0.932 29.439 30.300 0.119 0.000 1.202 134 R HN 0.349 nan 8.270 nan 0.000 0.699 135 P HA -0.124 nan 4.420 nan 0.000 0.270 135 P C -0.253 177.081 177.300 0.056 0.000 1.181 135 P CA 0.580 63.724 63.100 0.074 0.000 0.767 135 P CB 0.577 32.328 31.700 0.085 0.000 0.799 136 E N 2.463 122.684 120.200 0.035 0.000 2.207 136 E HA 0.445 4.795 4.350 -0.000 0.000 0.270 136 E C -0.582 176.023 176.600 0.008 0.000 0.927 136 E CA -0.502 55.910 56.400 0.019 0.000 0.799 136 E CB 1.436 31.145 29.700 0.015 0.000 1.172 136 E HN 0.267 nan 8.360 nan 0.000 0.404 137 K N 1.938 122.337 120.400 -0.002 0.000 2.532 137 K HA 0.463 4.783 4.320 -0.000 0.000 0.265 137 K C -0.973 175.617 176.600 -0.018 0.000 0.948 137 K CA -0.667 55.611 56.287 -0.016 0.000 0.842 137 K CB 1.711 34.190 32.500 -0.036 0.000 1.392 137 K HN 0.298 nan 8.250 nan 0.000 0.436 138 L N 2.653 123.864 121.223 -0.021 0.000 2.265 138 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 138 L C 0.135 176.990 176.870 -0.025 0.000 1.033 138 L CA 0.218 55.048 54.840 -0.018 0.000 0.814 138 L CB 1.214 43.266 42.059 -0.013 0.000 1.203 138 L HN 0.965 nan 8.230 nan 0.000 0.423 139 E N 0.000 120.188 120.200 -0.021 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440