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 3kni_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 K N 3.736 124.150 120.400 0.022 0.000 2.401 2 K HA 0.545 4.865 4.320 0.000 0.000 0.278 2 K C -0.491 176.124 176.600 0.026 0.000 1.018 2 K CA -0.178 56.121 56.287 0.021 0.000 0.981 2 K CB 1.054 33.562 32.500 0.015 0.000 0.933 2 K HN 0.598 nan 8.250 nan 0.000 0.477 3 V N 0.101 120.033 119.914 0.029 0.000 2.969 3 V HA 0.456 4.576 4.120 0.000 0.000 0.304 3 V C -0.418 175.692 176.094 0.026 0.000 1.192 3 V CA -1.132 61.186 62.300 0.030 0.000 0.962 3 V CB 1.649 33.499 31.823 0.045 0.000 1.045 3 V HN 0.631 nan 8.190 nan 0.000 0.428 4 I N 4.000 124.581 120.570 0.019 0.000 2.395 4 I HA 0.372 4.542 4.170 0.000 0.000 0.289 4 I C -0.332 175.795 176.117 0.015 0.000 1.023 4 I CA -0.296 61.012 61.300 0.014 0.000 1.350 4 I CB 1.496 39.500 38.000 0.008 0.000 1.409 4 I HN 0.556 nan 8.210 nan 0.000 0.507 5 L N 7.101 128.334 121.223 0.017 0.000 2.448 5 L HA 0.479 4.819 4.340 0.000 0.000 0.258 5 L C 0.432 177.305 176.870 0.006 0.000 1.104 5 L CA 0.104 54.954 54.840 0.016 0.000 0.800 5 L CB 0.657 42.730 42.059 0.025 0.000 1.241 5 L HN 0.495 nan 8.230 nan 0.000 0.472 6 L N -1.099 120.124 121.223 0.001 0.000 2.910 6 L HA 0.387 4.727 4.340 0.000 0.000 0.222 6 L C -0.288 176.579 176.870 -0.004 0.000 1.846 6 L CA -0.828 54.008 54.840 -0.006 0.000 2.581 6 L CB -0.215 41.836 42.059 -0.015 0.000 2.436 6 L HN 0.588 nan 8.230 nan 0.000 0.659 7 E N 3.923 124.117 120.200 -0.010 0.000 2.905 7 E HA 0.001 4.351 4.350 0.000 0.000 0.240 7 E C -2.263 174.339 176.600 0.003 0.000 0.990 7 E CA -0.921 55.475 56.400 -0.007 0.000 0.954 7 E CB -0.490 29.201 29.700 -0.015 0.000 0.908 7 E HN 0.076 nan 8.360 nan 0.000 0.532 8 P HA -0.103 nan 4.420 nan 0.000 0.272 8 P C -0.545 176.772 177.300 0.030 0.000 1.225 8 P CA 0.375 63.486 63.100 0.018 0.000 0.800 8 P CB 0.545 32.254 31.700 0.014 0.000 0.894 9 L N -0.409 120.838 121.223 0.041 0.000 2.455 9 L HA 0.342 4.682 4.340 0.000 0.000 0.264 9 L C 0.654 177.555 176.870 0.052 0.000 0.968 9 L CA -1.003 53.873 54.840 0.061 0.000 0.827 9 L CB 2.288 44.408 42.059 0.100 0.000 1.317 9 L HN 0.453 nan 8.230 nan 0.000 0.407 10 E N 2.775 123.007 120.200 0.054 0.000 2.415 10 E HA -0.050 4.300 4.350 0.000 0.000 0.262 10 E C 0.310 176.933 176.600 0.037 0.000 1.038 10 E CA 0.454 56.877 56.400 0.038 0.000 0.921 10 E CB 0.548 30.272 29.700 0.040 0.000 0.950 10 E HN 0.738 nan 8.360 nan 0.000 0.438 11 N N 0.947 119.656 118.700 0.016 0.000 2.884 11 N HA -0.192 4.548 4.740 0.000 0.000 0.193 11 N C -0.666 174.839 175.510 -0.008 0.000 1.204 11 N CA 1.672 54.720 53.050 -0.003 0.000 1.296 11 N CB -0.995 37.485 38.487 -0.011 0.000 0.951 11 N HN 0.612 nan 8.380 nan 0.000 0.548 12 L N -5.323 115.906 121.223 0.010 0.000 3.076 12 L HA 0.629 4.969 4.340 0.000 0.000 0.240 12 L C -0.025 176.860 176.870 0.025 0.000 0.982 12 L CA -0.241 54.605 54.840 0.009 0.000 1.030 12 L CB 1.274 43.331 42.059 -0.003 0.000 1.560 12 L HN 0.375 nan 8.230 nan 0.000 0.432 13 G N 0.528 109.340 108.800 0.020 0.000 2.292 13 G HA2 0.367 4.327 3.960 0.000 0.000 0.194 13 G HA3 0.367 4.327 3.960 0.000 0.000 0.194 13 G C -1.445 173.464 174.900 0.016 0.000 1.329 13 G CA 0.233 45.347 45.100 0.024 0.000 1.100 13 G HN 1.333 nan 8.290 nan 0.000 0.470 14 D N -0.419 119.990 120.400 0.015 0.000 4.313 14 D HA 0.064 4.704 4.640 0.000 0.000 0.220 14 D C 0.728 177.032 176.300 0.007 0.000 1.433 14 D CA 0.982 54.987 54.000 0.009 0.000 0.991 14 D CB -1.160 39.645 40.800 0.007 0.000 0.428 14 D HN 1.864 nan 8.370 nan 0.000 0.189 15 V N 1.576 121.492 119.914 0.004 0.000 2.971 15 V HA 0.256 4.376 4.120 0.000 0.000 0.289 15 V C 1.849 177.944 176.094 0.001 0.000 1.298 15 V CA 1.512 63.812 62.300 0.001 0.000 1.374 15 V CB 0.008 31.829 31.823 -0.002 0.000 0.823 15 V HN 1.578 nan 8.190 nan 0.000 0.473 16 G N 2.045 110.846 108.800 0.002 0.000 2.729 16 G HA2 -0.315 3.645 3.960 0.000 0.000 0.216 16 G HA3 -0.315 3.645 3.960 0.000 0.000 0.216 16 G C 0.426 175.328 174.900 0.004 0.000 1.252 16 G CA 0.606 45.707 45.100 0.001 0.000 0.751 16 G HN 1.532 nan 8.290 nan 0.000 0.527 17 Q N 0.675 120.478 119.800 0.005 0.000 2.379 17 Q HA 0.328 4.668 4.340 0.000 0.000 0.320 17 Q C -0.457 175.549 176.000 0.010 0.000 1.153 17 Q CA 0.934 56.741 55.803 0.007 0.000 0.993 17 Q CB 0.422 29.165 28.738 0.008 0.000 1.265 17 Q HN 0.654 nan 8.270 nan 0.000 0.423 18 V N 5.025 124.945 119.914 0.009 0.000 2.447 18 V HA 0.442 4.562 4.120 0.000 0.000 0.292 18 V C -0.660 175.441 176.094 0.012 0.000 1.021 18 V CA -0.582 61.725 62.300 0.012 0.000 0.850 18 V CB 1.407 33.236 31.823 0.010 0.000 1.005 18 V HN 0.638 nan 8.190 nan 0.000 0.426 19 V N 4.436 124.360 119.914 0.016 0.000 3.103 19 V HA 0.809 4.929 4.120 0.000 0.000 0.318 19 V C -1.383 174.722 176.094 0.018 0.000 1.114 19 V CA -0.460 61.847 62.300 0.012 0.000 1.020 19 V CB 2.550 34.378 31.823 0.009 0.000 1.085 19 V HN 1.023 nan 8.190 nan 0.000 0.446 20 D N 2.539 122.946 120.400 0.012 0.000 2.457 20 D HA 0.625 5.265 4.640 0.000 0.000 0.240 20 D C -0.588 175.720 176.300 0.014 0.000 1.041 20 D CA -0.405 53.606 54.000 0.019 0.000 0.861 20 D CB 1.831 42.640 40.800 0.013 0.000 1.394 20 D HN 0.814 nan 8.370 nan 0.000 0.473 21 V N -3.781 116.154 119.914 0.035 0.000 3.159 21 V HA 0.897 5.017 4.120 0.000 0.000 0.308 21 V C 0.099 176.227 176.094 0.056 0.000 1.190 21 V CA -1.031 61.285 62.300 0.027 0.000 1.037 21 V CB 0.514 32.366 31.823 0.048 0.000 1.060 21 V HN 0.920 nan 8.190 nan 0.000 0.437 22 K N 1.465 121.893 120.400 0.046 0.000 2.511 22 K HA 0.287 4.607 4.320 0.000 0.000 0.280 22 K C -1.511 175.145 176.600 0.092 0.000 1.008 22 K CA 0.286 56.608 56.287 0.058 0.000 1.050 22 K CB -1.357 31.172 32.500 0.048 0.000 0.889 22 K HN 0.825 nan 8.250 nan 0.000 0.484 23 P HA -0.328 nan 4.420 nan 0.000 0.222 23 P C 1.699 179.047 177.300 0.080 0.000 1.159 23 P CA 2.277 65.415 63.100 0.063 0.000 0.920 23 P CB -0.049 31.676 31.700 0.041 0.000 0.793 24 G N -1.512 107.335 108.800 0.079 0.000 2.838 24 G HA2 -0.374 3.586 3.960 0.000 0.000 0.215 24 G HA3 -0.374 3.586 3.960 0.000 0.000 0.215 24 G C 1.318 176.289 174.900 0.118 0.000 1.327 24 G CA 1.466 46.616 45.100 0.083 0.000 0.802 24 G HN 0.228 nan 8.290 nan 0.000 0.658 25 Y N 1.768 122.091 120.300 0.039 0.000 2.064 25 Y HA -0.314 4.236 4.550 0.000 0.000 0.262 25 Y C 3.109 179.081 175.900 0.121 0.000 1.243 25 Y CA 2.840 60.986 58.100 0.076 0.000 1.096 25 Y CB -0.680 37.815 38.460 0.057 0.000 0.915 25 Y HN 0.374 nan 8.280 nan 0.000 0.505 26 A N 0.511 123.456 122.820 0.207 0.000 1.885 26 A HA -0.332 3.988 4.320 0.000 0.000 0.215 26 A C 2.190 179.796 177.584 0.037 0.000 1.255 26 A CA 2.677 54.782 52.037 0.113 0.000 0.692 26 A CB -1.102 17.959 19.000 0.101 0.000 0.842 26 A HN 0.588 nan 8.150 nan 0.000 0.465 27 R N -0.216 120.307 120.500 0.039 0.000 2.170 27 R HA -0.122 4.218 4.340 0.000 0.000 0.242 27 R C 1.253 177.556 176.300 0.005 0.000 1.145 27 R CA 1.540 57.650 56.100 0.017 0.000 0.984 27 R CB -0.501 29.811 30.300 0.021 0.000 0.869 27 R HN 0.686 nan 8.270 nan 0.000 0.455 28 N N -1.363 117.343 118.700 0.010 0.000 2.220 28 N HA -0.024 4.716 4.740 0.000 0.000 0.195 28 N C 0.553 176.081 175.510 0.030 0.000 1.123 28 N CA 0.245 53.301 53.050 0.011 0.000 0.874 28 N CB 0.475 38.971 38.487 0.015 0.000 0.995 28 N HN 0.148 nan 8.380 nan 0.000 0.498 29 Y N 1.136 121.308 120.300 -0.214 0.000 2.817 29 Y HA 0.286 4.836 4.550 -0.000 0.000 0.257 29 Y C 1.861 177.617 175.900 -0.241 0.000 1.055 29 Y CA 0.120 58.039 58.100 -0.301 0.000 1.319 29 Y CB -0.244 37.832 38.460 -0.640 0.000 1.481 29 Y HN -0.228 nan 8.280 nan 0.000 0.471 30 L N -0.436 120.628 121.223 -0.266 0.000 2.007 30 L HA -0.155 4.185 4.340 0.000 0.000 0.205 30 L C 2.112 178.891 176.870 -0.152 0.000 1.073 30 L CA 1.077 55.774 54.840 -0.238 0.000 0.744 30 L CB -0.857 41.161 42.059 -0.067 0.000 0.898 30 L HN 0.197 nan 8.230 nan 0.000 0.435 31 L N -0.125 121.048 121.223 -0.082 0.000 2.046 31 L HA -0.102 4.238 4.340 0.000 0.000 0.208 31 L C -0.067 176.763 176.870 -0.067 0.000 1.077 31 L CA 2.068 56.873 54.840 -0.058 0.000 0.747 31 L CB -1.929 40.114 42.059 -0.027 0.000 0.896 31 L HN 0.167 nan 8.230 nan 0.000 0.432 32 P HA -0.041 nan 4.420 nan 0.000 0.221 32 P C 0.986 178.232 177.300 -0.090 0.000 1.155 32 P CA 0.983 64.044 63.100 -0.064 0.000 0.812 32 P CB 0.086 31.758 31.700 -0.046 0.000 0.801 33 R N -0.414 119.997 120.500 -0.148 0.000 2.404 33 R HA 0.231 4.571 4.340 0.000 0.000 0.236 33 R C 1.125 177.331 176.300 -0.157 0.000 1.044 33 R CA 0.500 56.492 56.100 -0.179 0.000 1.133 33 R CB -0.975 29.130 30.300 -0.325 0.000 1.142 33 R HN 0.112 nan 8.270 nan 0.000 0.512 34 G N 1.137 109.868 108.800 -0.115 0.000 2.244 34 G HA2 -0.316 3.644 3.960 0.000 0.000 0.274 34 G HA3 -0.316 3.644 3.960 0.000 0.000 0.274 34 G C 0.851 175.691 174.900 -0.099 0.000 1.002 34 G CA 0.459 45.507 45.100 -0.088 0.000 0.740 34 G HN 0.312 nan 8.290 nan 0.000 0.516 35 L N -0.779 120.356 121.223 -0.147 0.000 1.937 35 L HA 0.220 4.560 4.340 0.000 0.000 0.213 35 L C 2.001 178.828 176.870 -0.071 0.000 1.077 35 L CA 2.090 56.848 54.840 -0.137 0.000 0.758 35 L CB -0.949 40.975 42.059 -0.226 0.000 0.888 35 L HN 0.592 nan 8.230 nan 0.000 0.433 36 A N -1.130 121.656 122.820 -0.056 0.000 2.387 36 A HA 0.672 4.992 4.320 0.000 0.000 0.298 36 A C -0.786 176.787 177.584 -0.018 0.000 1.165 36 A CA -0.430 51.597 52.037 -0.018 0.000 0.814 36 A CB 1.758 20.768 19.000 0.016 0.000 1.357 36 A HN -0.019 nan 8.150 nan 0.000 0.443 37 V N -0.490 119.420 119.914 -0.005 0.000 3.126 37 V HA 0.512 4.632 4.120 0.000 0.000 0.314 37 V C -0.453 175.645 176.094 0.005 0.000 1.138 37 V CA -0.971 61.326 62.300 -0.005 0.000 1.034 37 V CB 1.229 33.047 31.823 -0.008 0.000 1.075 37 V HN 0.776 nan 8.190 nan 0.000 0.442 38 L N 1.251 122.477 121.223 0.005 0.000 2.503 38 L HA 0.316 4.656 4.340 0.000 0.000 0.287 38 L C 1.065 177.941 176.870 0.010 0.000 1.252 38 L CA 0.986 55.831 54.840 0.010 0.000 0.835 38 L CB -0.174 41.889 42.059 0.007 0.000 1.099 38 L HN 0.893 nan 8.230 nan 0.000 0.516 39 A N 0.331 123.158 122.820 0.012 0.000 3.012 39 A HA 0.371 4.691 4.320 0.000 0.000 0.295 39 A C 0.761 178.350 177.584 0.008 0.000 1.338 39 A CA -0.217 51.826 52.037 0.010 0.000 0.981 39 A CB -1.216 17.792 19.000 0.013 0.000 1.091 39 A HN 0.827 nan 8.150 nan 0.000 0.602 40 T N -3.285 111.272 114.554 0.006 0.000 2.649 40 T HA 0.335 4.685 4.350 0.000 0.000 0.337 40 T C 1.323 176.025 174.700 0.004 0.000 1.070 40 T CA 0.482 62.585 62.100 0.005 0.000 1.052 40 T CB 0.252 69.121 68.868 0.003 0.000 0.994 40 T HN 0.675 nan 8.240 nan 0.000 0.544 41 E N 0.187 120.389 120.200 0.003 0.000 2.046 41 E HA -0.044 4.306 4.350 0.000 0.000 0.190 41 E C 2.472 179.072 176.600 0.001 0.000 0.982 41 E CA 1.602 58.003 56.400 0.002 0.000 0.800 41 E CB -1.180 28.521 29.700 0.002 0.000 0.756 41 E HN 0.703 nan 8.360 nan 0.000 0.449 42 S N 1.965 117.665 115.700 0.001 0.000 2.531 42 S HA -0.267 4.203 4.470 0.000 0.000 0.235 42 S C 1.595 176.194 174.600 -0.001 0.000 1.061 42 S CA 1.837 60.037 58.200 -0.000 0.000 1.250 42 S CB -0.687 62.513 63.200 -0.001 0.000 1.183 42 S HN 0.707 nan 8.310 nan 0.000 0.413 43 N N 1.830 120.530 118.700 -0.001 0.000 2.678 43 N HA -0.038 4.702 4.740 0.000 0.000 0.199 43 N C 1.053 176.563 175.510 -0.000 0.000 1.353 43 N CA 0.245 53.294 53.050 -0.001 0.000 0.916 43 N CB -0.423 38.063 38.487 -0.002 0.000 1.057 43 N HN 0.315 nan 8.380 nan 0.000 0.449 44 L N 1.445 122.668 121.223 0.000 0.000 2.194 44 L HA 0.008 4.348 4.340 0.000 0.000 0.197 44 L C 2.480 179.350 176.870 -0.000 0.000 1.106 44 L CA 1.628 56.469 54.840 0.001 0.000 0.785 44 L CB -0.896 41.164 42.059 0.002 0.000 0.960 44 L HN 0.110 nan 8.230 nan 0.000 0.465 45 K N -0.064 120.336 120.400 -0.000 0.000 2.519 45 K HA 0.156 4.476 4.320 0.000 0.000 0.196 45 K C 1.830 178.429 176.600 -0.002 0.000 1.041 45 K CA 1.293 57.580 56.287 -0.001 0.000 0.954 45 K CB -1.359 31.141 32.500 -0.001 0.000 0.774 45 K HN 0.604 nan 8.250 nan 0.000 0.480 46 A N 0.299 123.118 122.820 -0.002 0.000 1.935 46 A HA 0.199 4.519 4.320 0.000 0.000 0.214 46 A C 2.225 179.807 177.584 -0.003 0.000 1.178 46 A CA 1.121 53.156 52.037 -0.003 0.000 0.640 46 A CB -0.167 18.831 19.000 -0.003 0.000 0.825 46 A HN 0.540 nan 8.150 nan 0.000 0.447 47 L N -0.398 120.824 121.223 -0.003 0.000 2.362 47 L HA -0.094 4.246 4.340 0.000 0.000 0.219 47 L C 2.036 178.904 176.870 -0.003 0.000 1.134 47 L CA 1.351 56.190 54.840 -0.003 0.000 0.807 47 L CB -0.224 41.834 42.059 -0.002 0.000 0.927 47 L HN 0.332 nan 8.230 nan 0.000 0.447 48 E N 0.383 120.582 120.200 -0.003 0.000 2.077 48 E HA -0.223 4.127 4.350 0.000 0.000 0.193 48 E C 2.127 178.724 176.600 -0.004 0.000 0.989 48 E CA 1.108 57.506 56.400 -0.003 0.000 0.800 48 E CB -0.376 29.323 29.700 -0.003 0.000 0.746 48 E HN 0.686 nan 8.360 nan 0.000 0.452 49 A N 2.169 124.987 122.820 -0.005 0.000 1.862 49 A HA -0.263 4.057 4.320 0.000 0.000 0.214 49 A C 2.156 179.736 177.584 -0.007 0.000 1.228 49 A CA 2.097 54.131 52.037 -0.006 0.000 0.665 49 A CB -0.884 18.113 19.000 -0.006 0.000 0.845 49 A HN 0.164 nan 8.150 nan 0.000 0.459 50 R N -0.751 119.745 120.500 -0.007 0.000 2.200 50 R HA -0.048 4.292 4.340 0.000 0.000 0.234 50 R C 1.849 178.143 176.300 -0.010 0.000 1.127 50 R CA 1.056 57.150 56.100 -0.009 0.000 0.989 50 R CB -0.364 29.930 30.300 -0.009 0.000 0.869 50 R HN 0.537 nan 8.270 nan 0.000 0.459 51 I N 1.018 121.583 120.570 -0.008 0.000 2.439 51 I HA -0.225 3.945 4.170 0.000 0.000 0.251 51 I C 2.188 178.299 176.117 -0.009 0.000 1.139 51 I CA 1.467 62.763 61.300 -0.008 0.000 1.438 51 I CB -0.291 37.706 38.000 -0.006 0.000 1.085 51 I HN 0.294 nan 8.210 nan 0.000 0.427 52 R N 0.363 120.858 120.500 -0.009 0.000 2.394 52 R HA 0.308 4.648 4.340 0.000 0.000 0.220 52 R C 1.589 177.883 176.300 -0.010 0.000 0.887 52 R CA 0.629 56.724 56.100 -0.009 0.000 1.034 52 R CB -0.162 30.134 30.300 -0.007 0.000 1.179 52 R HN 0.025 nan 8.270 nan 0.000 0.561 53 A N 1.083 123.897 122.820 -0.011 0.000 2.302 53 A HA 0.043 4.363 4.320 0.000 0.000 0.219 53 A C 1.505 179.080 177.584 -0.015 0.000 1.243 53 A CA 0.416 52.447 52.037 -0.011 0.000 0.856 53 A CB -0.037 18.957 19.000 -0.010 0.000 0.893 53 A HN 0.550 nan 8.150 nan 0.000 0.491 54 Q N -2.380 117.410 119.800 -0.017 0.000 2.398 54 Q HA 0.267 4.607 4.340 0.000 0.000 0.238 54 Q C 1.768 177.753 176.000 -0.025 0.000 0.761 54 Q CA 0.707 56.496 55.803 -0.022 0.000 0.960 54 Q CB -0.131 28.594 28.738 -0.021 0.000 1.288 54 Q HN 0.400 nan 8.270 nan 0.000 0.503 55 A N 1.133 123.941 122.820 -0.020 0.000 1.972 55 A HA -0.076 4.244 4.320 0.000 0.000 0.219 55 A C 2.049 179.621 177.584 -0.020 0.000 1.169 55 A CA 2.007 54.032 52.037 -0.020 0.000 0.635 55 A CB -0.652 18.340 19.000 -0.014 0.000 0.810 55 A HN 0.357 nan 8.150 nan 0.000 0.446 56 K N -1.140 119.249 120.400 -0.017 0.000 2.372 56 K HA 0.441 4.761 4.320 0.000 0.000 0.200 56 K C 1.834 178.423 176.600 -0.018 0.000 1.022 56 K CA 1.072 57.350 56.287 -0.015 0.000 1.125 56 K CB -0.864 31.630 32.500 -0.011 0.000 0.855 56 K HN 0.685 nan 8.250 nan 0.000 0.524 57 R N -0.247 120.238 120.500 -0.025 0.000 2.142 57 R HA 0.418 4.758 4.340 0.000 0.000 0.204 57 R C 2.080 178.355 176.300 -0.041 0.000 1.059 57 R CA 0.932 57.016 56.100 -0.028 0.000 1.055 57 R CB -0.755 29.529 30.300 -0.027 0.000 0.976 57 R HN 0.296 nan 8.270 nan 0.000 0.483 58 L N 0.637 121.830 121.223 -0.051 0.000 2.141 58 L HA 0.187 4.527 4.340 0.000 0.000 0.209 58 L C 2.642 179.465 176.870 -0.078 0.000 1.094 58 L CA 1.855 56.647 54.840 -0.080 0.000 0.763 58 L CB -0.259 41.755 42.059 -0.075 0.000 0.908 58 L HN 0.409 nan 8.230 nan 0.000 0.437 59 A N -1.427 121.366 122.820 -0.045 0.000 2.121 59 A HA -0.146 4.174 4.320 0.000 0.000 0.218 59 A C 2.114 179.687 177.584 -0.017 0.000 1.154 59 A CA 1.349 53.370 52.037 -0.027 0.000 0.679 59 A CB -0.374 18.617 19.000 -0.015 0.000 0.795 59 A HN 0.462 nan 8.150 nan 0.000 0.458 60 E N -0.280 119.906 120.200 -0.023 0.000 2.033 60 E HA -0.033 4.317 4.350 0.000 0.000 0.189 60 E C 2.607 179.203 176.600 -0.005 0.000 0.979 60 E CA 1.839 58.232 56.400 -0.012 0.000 0.802 60 E CB -0.353 29.338 29.700 -0.015 0.000 0.763 60 E HN 0.501 nan 8.360 nan 0.000 0.449 61 R N 0.711 121.192 120.500 -0.031 0.000 2.096 61 R HA -0.073 4.267 4.340 0.000 0.000 0.235 61 R C 2.333 178.674 176.300 0.068 0.000 1.127 61 R CA 2.318 58.407 56.100 -0.018 0.000 0.968 61 R CB -1.791 28.442 30.300 -0.112 0.000 0.861 61 R HN 0.311 nan 8.270 nan 0.000 0.440 62 K N -0.053 120.351 120.400 0.007 0.000 2.288 62 K HA 0.462 4.782 4.320 0.000 0.000 0.201 62 K C 2.211 178.875 176.600 0.108 0.000 1.048 62 K CA 1.265 57.626 56.287 0.122 0.000 0.956 62 K CB -0.435 32.085 32.500 0.033 0.000 0.746 62 K HN 0.788 nan 8.250 nan 0.000 0.461 63 A N 0.134 122.987 122.820 0.056 0.000 2.345 63 A HA 0.233 4.553 4.320 0.000 0.000 0.225 63 A C 1.326 178.931 177.584 0.036 0.000 1.243 63 A CA 0.307 52.367 52.037 0.039 0.000 0.875 63 A CB 0.282 19.295 19.000 0.020 0.000 0.929 63 A HN 0.342 nan 8.150 nan 0.000 0.502 64 E N -1.284 118.944 120.200 0.047 0.000 2.601 64 E HA 0.310 4.660 4.350 0.000 0.000 0.219 64 E C 1.434 178.055 176.600 0.034 0.000 0.964 64 E CA 0.787 57.208 56.400 0.034 0.000 1.050 64 E CB 0.756 30.471 29.700 0.025 0.000 1.068 64 E HN 0.502 nan 8.360 nan 0.000 0.496 65 A N 1.136 123.989 122.820 0.054 0.000 1.919 65 A HA 0.103 4.423 4.320 0.000 0.000 0.211 65 A C 2.154 179.742 177.584 0.006 0.000 1.310 65 A CA 1.131 53.177 52.037 0.015 0.000 0.651 65 A CB -0.573 18.432 19.000 0.009 0.000 0.996 65 A HN 0.161 nan 8.150 nan 0.000 0.479 66 E N -0.483 119.731 120.200 0.023 0.000 2.472 66 E HA 0.051 4.401 4.350 0.000 0.000 0.200 66 E C 1.422 178.033 176.600 0.017 0.000 1.046 66 E CA 1.431 57.841 56.400 0.017 0.000 0.871 66 E CB -1.056 28.660 29.700 0.027 0.000 0.806 66 E HN 0.795 nan 8.360 nan 0.000 0.533 67 R N -0.270 120.242 120.500 0.021 0.000 3.130 67 R HA 0.747 5.087 4.340 0.000 0.000 0.348 67 R C 0.611 176.923 176.300 0.020 0.000 1.241 67 R CA 0.348 56.460 56.100 0.019 0.000 1.141 67 R CB -0.746 29.566 30.300 0.020 0.000 1.453 67 R HN 0.668 nan 8.270 nan 0.000 0.590 68 L N -2.821 118.414 121.223 0.020 0.000 4.931 68 L HA 0.231 4.571 4.340 0.000 0.000 0.503 68 L C 1.090 177.977 176.870 0.028 0.000 0.912 68 L CA 0.919 55.775 54.840 0.026 0.000 1.950 68 L CB 0.277 42.355 42.059 0.032 0.000 1.595 68 L HN 0.285 nan 8.230 nan 0.000 0.561 69 K N -0.585 119.825 120.400 0.018 0.000 2.450 69 K HA 0.675 4.995 4.320 0.000 0.000 0.206 69 K C 0.909 177.514 176.600 0.008 0.000 1.148 69 K CA 0.783 57.078 56.287 0.013 0.000 1.014 69 K CB 0.431 32.934 32.500 0.005 0.000 0.966 69 K HN 0.375 nan 8.250 nan 0.000 0.566 70 E N 0.343 120.548 120.200 0.009 0.000 2.526 70 E HA 0.373 4.723 4.350 0.000 0.000 0.208 70 E C 1.240 177.844 176.600 0.007 0.000 0.997 70 E CA 0.728 57.132 56.400 0.006 0.000 0.961 70 E CB -0.384 29.320 29.700 0.008 0.000 1.030 70 E HN 0.848 nan 8.360 nan 0.000 0.483 71 I N -4.363 116.212 120.570 0.008 0.000 4.338 71 I HA 0.457 4.627 4.170 0.000 0.000 0.329 71 I C 0.588 176.707 176.117 0.004 0.000 1.378 71 I CA -0.202 61.103 61.300 0.009 0.000 1.170 71 I CB 1.441 39.450 38.000 0.014 0.000 1.206 71 I HN 0.057 nan 8.210 nan 0.000 0.432 72 L N 1.694 122.918 121.223 0.002 0.000 3.443 72 L HA 0.315 4.655 4.340 0.000 0.000 0.358 72 L C 0.548 177.413 176.870 -0.008 0.000 1.338 72 L CA 0.615 55.451 54.840 -0.007 0.000 0.905 72 L CB 0.291 42.355 42.059 0.009 0.000 1.317 72 L HN 0.365 nan 8.230 nan 0.000 0.602 73 E N -0.366 119.829 120.200 -0.008 0.000 2.601 73 E HA 0.054 4.404 4.350 0.000 0.000 0.219 73 E C 0.886 177.475 176.600 -0.017 0.000 0.964 73 E CA 0.491 56.885 56.400 -0.009 0.000 1.050 73 E CB 0.683 30.382 29.700 -0.001 0.000 1.068 73 E HN 0.544 nan 8.360 nan 0.000 0.496 74 N N -0.335 118.353 118.700 -0.020 0.000 2.184 74 N HA 0.081 4.821 4.740 0.000 0.000 0.206 74 N C -0.338 175.152 175.510 -0.032 0.000 1.151 74 N CA -0.205 52.832 53.050 -0.021 0.000 0.878 74 N CB 0.335 38.814 38.487 -0.012 0.000 1.014 74 N HN -0.058 nan 8.380 nan 0.000 0.512 75 L N 1.229 122.421 121.223 -0.052 0.000 2.307 75 L HA 0.404 4.744 4.340 0.000 0.000 0.282 75 L C 1.349 178.166 176.870 -0.088 0.000 1.051 75 L CA 0.015 54.805 54.840 -0.082 0.000 0.804 75 L CB 1.658 43.635 42.059 -0.137 0.000 1.197 75 L HN 0.377 nan 8.230 nan 0.000 0.431 76 T N 1.170 115.678 114.554 -0.076 0.000 2.990 76 T HA 0.289 4.639 4.350 0.000 0.000 0.250 76 T C 0.754 175.420 174.700 -0.057 0.000 1.041 76 T CA -0.098 61.969 62.100 -0.056 0.000 1.010 76 T CB -0.103 68.748 68.868 -0.027 0.000 1.003 76 T HN 0.396 nan 8.240 nan 0.000 0.499 77 L N 0.188 121.361 121.223 -0.084 0.000 0.598 77 L HA -0.161 4.179 4.340 0.000 0.000 0.356 77 L C -1.306 175.582 176.870 0.030 0.000 1.008 77 L CA 0.560 55.379 54.840 -0.035 0.000 1.223 77 L CB -0.523 41.500 42.059 -0.060 0.000 0.045 77 L HN 0.466 nan 8.230 nan 0.000 0.093 78 T N 3.313 117.906 114.554 0.066 0.000 3.143 78 T HA 0.519 4.869 4.350 0.000 0.000 0.312 78 T C -0.515 174.217 174.700 0.053 0.000 0.986 78 T CA -0.549 61.584 62.100 0.054 0.000 1.024 78 T CB 1.322 70.222 68.868 0.055 0.000 1.030 78 T HN 0.364 nan 8.240 nan 0.000 0.448 79 I N 5.401 125.997 120.570 0.044 0.000 2.365 79 I HA 0.311 4.481 4.170 0.000 0.000 0.291 79 I C -1.789 174.347 176.117 0.033 0.000 1.004 79 I CA -3.186 58.136 61.300 0.037 0.000 1.311 79 I CB 1.104 39.124 38.000 0.033 0.000 1.401 79 I HN 0.351 nan 8.210 nan 0.000 0.491 80 P HA 0.142 nan 4.420 nan 0.000 0.220 80 P C -0.245 177.072 177.300 0.029 0.000 1.806 80 P CA 0.011 63.127 63.100 0.027 0.000 0.976 80 P CB 0.058 31.773 31.700 0.024 0.000 1.952 81 V N 1.870 121.801 119.914 0.028 0.000 3.036 81 V HA 0.429 4.549 4.120 0.000 0.000 0.308 81 V C 0.929 177.046 176.094 0.038 0.000 1.070 81 V CA -0.605 61.712 62.300 0.030 0.000 1.056 81 V CB 1.193 33.026 31.823 0.017 0.000 1.084 81 V HN 0.380 nan 8.190 nan 0.000 0.471 82 R N 1.309 121.844 120.500 0.058 0.000 2.628 82 R HA 0.834 5.174 4.340 0.000 0.000 0.288 82 R C -0.564 175.806 176.300 0.117 0.000 0.980 82 R CA 0.329 56.487 56.100 0.096 0.000 0.891 82 R CB 2.082 32.459 30.300 0.128 0.000 1.188 82 R HN 0.969 nan 8.270 nan 0.000 0.450 83 A N 2.194 125.078 122.820 0.107 0.000 3.124 83 A HA 0.573 4.893 4.320 0.000 0.000 0.081 83 A C -0.620 177.005 177.584 0.067 0.000 1.428 83 A CA -0.123 51.925 52.037 0.017 0.000 2.137 83 A CB -0.197 18.628 19.000 -0.290 0.000 2.180 83 A HN 1.387 nan 8.150 nan 0.000 0.944 84 G N -0.730 108.062 108.800 -0.015 0.000 2.509 84 G HA2 0.561 4.521 3.960 0.000 0.000 0.216 84 G HA3 0.561 4.521 3.960 0.000 0.000 0.216 84 G C -0.248 174.647 174.900 -0.008 0.000 3.092 84 G CA 1.042 46.151 45.100 0.015 0.000 0.700 84 G HN 1.320 nan 8.290 nan 0.000 0.451 85 E N -0.981 119.210 120.200 -0.015 0.000 3.028 85 E HA -0.262 4.088 4.350 0.000 0.000 0.346 85 E C 1.808 178.389 176.600 -0.031 0.000 1.360 85 E CA 2.364 58.754 56.400 -0.017 0.000 1.303 85 E CB -1.732 27.964 29.700 -0.007 0.000 1.682 85 E HN 1.475 nan 8.360 nan 0.000 0.509 86 T N -0.157 114.377 114.554 -0.033 0.000 3.976 86 T HA 0.478 4.828 4.350 0.000 0.000 0.393 86 T C 1.078 175.731 174.700 -0.079 0.000 1.208 86 T CA 1.080 63.156 62.100 -0.041 0.000 0.970 86 T CB -0.363 68.489 68.868 -0.028 0.000 1.759 86 T HN 0.759 nan 8.240 nan 0.000 0.527 87 K N 0.057 120.406 120.400 -0.086 0.000 2.604 87 K HA 0.187 4.507 4.320 0.000 0.000 0.277 87 K C 0.860 177.270 176.600 -0.316 0.000 0.966 87 K CA 0.901 57.103 56.287 -0.141 0.000 0.991 87 K CB -1.097 31.343 32.500 -0.101 0.000 0.865 87 K HN 0.523 nan 8.250 nan 0.000 0.511 88 I N -1.023 119.315 120.570 -0.387 0.000 4.971 88 I HA 0.440 4.610 4.170 0.000 0.000 0.181 88 I C 0.643 176.163 176.117 -0.996 0.000 1.364 88 I CA -0.028 60.842 61.300 -0.717 0.000 1.525 88 I CB -0.331 37.483 38.000 -0.311 0.000 1.501 88 I HN 0.848 nan 8.210 nan 0.000 0.555 89 Y N -0.588 119.714 120.300 0.003 0.000 3.167 89 Y HA 0.514 5.064 4.550 -0.000 0.000 0.257 89 Y C 0.382 176.281 175.900 -0.002 0.000 1.041 89 Y CA -0.553 57.548 58.100 0.001 0.000 1.250 89 Y CB -0.324 38.137 38.460 0.001 0.000 1.274 89 Y HN 0.497 nan 8.280 nan 0.000 0.651 90 G N 0.325 109.168 108.800 0.071 0.000 5.072 90 G HA2 0.325 4.285 3.960 0.000 0.000 0.208 90 G HA3 0.325 4.285 3.960 0.000 0.000 0.208 90 G C 0.608 175.509 174.900 0.002 0.000 0.804 90 G CA 0.060 45.191 45.100 0.052 0.000 0.619 90 G HN 0.283 nan 8.290 nan 0.000 0.427 91 S N -0.485 115.204 115.700 -0.018 0.000 2.068 91 S HA -0.374 4.096 4.470 0.000 0.000 0.498 91 S C 1.275 175.838 174.600 -0.063 0.000 0.963 91 S CA 2.617 60.788 58.200 -0.048 0.000 3.049 91 S CB -0.834 62.340 63.200 -0.042 0.000 2.163 91 S HN 1.926 nan 8.310 nan 0.000 0.541 92 V N 0.908 120.791 119.914 -0.052 0.000 5.753 92 V HA 0.100 4.220 4.120 0.000 0.000 0.551 92 V C 0.147 176.206 176.094 -0.058 0.000 1.643 92 V CA 0.518 62.784 62.300 -0.055 0.000 2.946 92 V CB -1.946 29.827 31.823 -0.082 0.000 0.113 92 V HN 1.467 nan 8.190 nan 0.000 0.514 93 T N 0.212 114.741 114.554 -0.041 0.000 2.897 93 T HA 0.317 4.667 4.350 0.000 0.000 0.304 93 T C 1.876 176.555 174.700 -0.035 0.000 1.051 93 T CA 0.918 62.997 62.100 -0.036 0.000 1.132 93 T CB 0.966 69.822 68.868 -0.019 0.000 1.066 93 T HN 1.994 nan 8.240 nan 0.000 0.518 94 A N 3.950 126.748 122.820 -0.037 0.000 1.906 94 A HA -0.269 4.051 4.320 0.000 0.000 0.236 94 A C 2.630 180.201 177.584 -0.022 0.000 1.793 94 A CA 4.377 56.394 52.037 -0.034 0.000 0.813 94 A CB -2.002 16.991 19.000 -0.011 0.000 0.841 94 A HN 1.590 nan 8.150 nan 0.000 0.491 95 K N -0.946 119.452 120.400 -0.005 0.000 2.090 95 K HA -0.396 3.924 4.320 0.000 0.000 0.218 95 K C 1.538 178.138 176.600 -0.000 0.000 1.055 95 K CA 2.912 59.201 56.287 0.004 0.000 0.941 95 K CB -2.010 30.494 32.500 0.007 0.000 0.722 95 K HN 0.762 nan 8.250 nan 0.000 0.458 96 D N 0.378 120.774 120.400 -0.006 0.000 2.127 96 D HA -0.179 4.461 4.640 0.000 0.000 0.190 96 D C 1.867 178.163 176.300 -0.006 0.000 1.000 96 D CA 1.919 55.916 54.000 -0.005 0.000 0.839 96 D CB -0.351 40.442 40.800 -0.011 0.000 0.955 96 D HN 0.569 nan 8.370 nan 0.000 0.446 97 I N 0.846 121.404 120.570 -0.021 0.000 2.185 97 I HA -0.339 3.831 4.170 0.000 0.000 0.246 97 I C 2.446 178.555 176.117 -0.013 0.000 1.088 97 I CA 1.334 62.618 61.300 -0.027 0.000 1.347 97 I CB -0.462 37.503 38.000 -0.059 0.000 1.041 97 I HN 0.015 nan 8.210 nan 0.000 0.415 98 A N 0.405 123.221 122.820 -0.008 0.000 1.902 98 A HA -0.222 4.098 4.320 0.000 0.000 0.217 98 A C 2.176 179.773 177.584 0.023 0.000 1.181 98 A CA 1.694 53.738 52.037 0.010 0.000 0.623 98 A CB -0.579 18.434 19.000 0.021 0.000 0.818 98 A HN 0.427 nan 8.150 nan 0.000 0.443 99 E N -0.640 119.572 120.200 0.019 0.000 2.409 99 E HA 0.087 4.437 4.350 0.000 0.000 0.198 99 E C 1.118 177.736 176.600 0.030 0.000 1.024 99 E CA 0.570 56.983 56.400 0.023 0.000 0.861 99 E CB -0.087 29.623 29.700 0.017 0.000 0.788 99 E HN 0.562 nan 8.360 nan 0.000 0.521 100 A N 0.122 122.962 122.820 0.033 0.000 2.708 100 A HA 0.310 4.630 4.320 0.000 0.000 0.293 100 A C 0.706 178.340 177.584 0.083 0.000 1.303 100 A CA -0.126 51.941 52.037 0.050 0.000 0.949 100 A CB 0.177 19.199 19.000 0.037 0.000 1.121 100 A HN 0.219 nan 8.150 nan 0.000 0.542 101 L N -3.393 117.879 121.223 0.080 0.000 1.492 101 L HA 0.170 4.510 4.340 0.000 0.000 0.135 101 L C 1.761 178.686 176.870 0.092 0.000 1.363 101 L CA 1.775 56.675 54.840 0.100 0.000 1.164 101 L CB -0.758 41.319 42.059 0.030 0.000 2.427 101 L HN 0.015 nan 8.230 nan 0.000 0.476 102 S N 0.640 116.377 115.700 0.060 0.000 2.402 102 S HA -0.144 4.326 4.470 0.000 0.000 0.233 102 S C 1.943 176.573 174.600 0.051 0.000 1.030 102 S CA 2.232 60.465 58.200 0.054 0.000 1.003 102 S CB -0.407 62.819 63.200 0.043 0.000 0.813 102 S HN 0.665 nan 8.310 nan 0.000 0.477 103 R N 0.325 120.853 120.500 0.048 0.000 2.394 103 R HA 0.361 4.701 4.340 0.000 0.000 0.220 103 R C 1.549 177.864 176.300 0.024 0.000 0.887 103 R CA 0.446 56.565 56.100 0.032 0.000 1.034 103 R CB -0.665 29.648 30.300 0.021 0.000 1.179 103 R HN 0.436 nan 8.270 nan 0.000 0.561 104 Q N -0.961 118.869 119.800 0.050 0.000 2.425 104 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 104 Q C 0.355 176.307 176.000 -0.081 0.000 0.933 104 Q CA 0.810 56.622 55.803 0.015 0.000 0.939 104 Q CB 0.274 29.062 28.738 0.084 0.000 1.044 104 Q HN 0.815 nan 8.270 nan 0.000 0.513 105 H N -2.795 116.279 119.070 0.007 0.000 3.429 105 H HA 0.161 4.717 4.556 -0.000 0.000 0.230 105 H C 0.047 175.381 175.328 0.010 0.000 0.948 105 H CA 0.787 56.839 56.048 0.007 0.000 1.035 105 H CB 1.691 31.457 29.762 0.007 0.000 1.350 105 H HN 0.215 nan 8.280 nan 0.000 0.600 106 G N 1.413 110.294 108.800 0.135 0.000 3.002 106 G HA2 -0.053 3.907 3.960 0.000 0.000 0.224 106 G HA3 -0.053 3.907 3.960 0.000 0.000 0.224 106 G C -0.892 174.053 174.900 0.074 0.000 1.013 106 G CA 0.017 45.165 45.100 0.080 0.000 1.200 106 G HN 0.182 nan 8.290 nan 0.000 0.589 107 V N 0.995 120.951 119.914 0.069 0.000 2.610 107 V HA 0.404 4.524 4.120 0.000 0.000 0.288 107 V C 0.645 176.777 176.094 0.063 0.000 1.055 107 V CA -0.549 61.788 62.300 0.062 0.000 0.902 107 V CB 1.573 33.430 31.823 0.058 0.000 1.030 107 V HN 0.613 nan 8.190 nan 0.000 0.448 108 T N 6.197 120.786 114.554 0.058 0.000 2.871 108 T HA 0.352 4.702 4.350 0.000 0.000 0.296 108 T C -0.076 174.675 174.700 0.086 0.000 0.998 108 T CA 0.654 62.788 62.100 0.057 0.000 1.162 108 T CB 0.169 69.063 68.868 0.042 0.000 0.947 108 T HN 0.301 nan 8.240 nan 0.000 0.536 109 I N 2.831 123.457 120.570 0.094 0.000 2.607 109 I HA 0.295 4.465 4.170 0.000 0.000 0.305 109 I C 0.288 176.487 176.117 0.136 0.000 0.995 109 I CA -0.916 60.479 61.300 0.159 0.000 1.148 109 I CB 1.885 39.958 38.000 0.121 0.000 1.323 109 I HN 0.478 nan 8.210 nan 0.000 0.461 110 D N 6.497 127.015 120.400 0.197 0.000 2.590 110 D HA 0.292 4.932 4.640 0.000 0.000 0.280 110 D C -1.999 174.405 176.300 0.173 0.000 1.197 110 D CA -2.155 51.907 54.000 0.103 0.000 0.967 110 D CB 0.529 41.316 40.800 -0.023 0.000 0.987 110 D HN 0.173 nan 8.370 nan 0.000 0.508 111 P HA -0.100 nan 4.420 nan 0.000 0.198 111 P C 0.254 177.598 177.300 0.075 0.000 1.238 111 P CA 0.784 63.937 63.100 0.088 0.000 0.841 111 P CB -0.223 31.506 31.700 0.049 0.000 1.579 112 K N -0.510 119.956 120.400 0.110 0.000 2.924 112 K HA 0.318 4.638 4.320 0.000 0.000 0.232 112 K C 1.784 178.445 176.600 0.101 0.000 1.932 112 K CA 0.569 56.902 56.287 0.076 0.000 1.209 112 K CB -0.542 31.988 32.500 0.050 0.000 2.242 112 K HN 0.132 nan 8.250 nan 0.000 0.463 113 R N 2.084 122.658 120.500 0.123 0.000 4.902 113 R HA 0.532 4.872 4.340 0.000 0.000 0.201 113 R C 1.238 177.741 176.300 0.339 0.000 2.020 113 R CA 0.767 56.949 56.100 0.137 0.000 1.674 113 R CB -1.745 28.588 30.300 0.054 0.000 1.349 113 R HN 0.477 nan 8.270 nan 0.000 0.813 114 L N -2.335 119.050 121.223 0.270 0.000 2.616 114 L HA 0.539 4.879 4.340 0.000 0.000 0.229 114 L C 1.713 178.577 176.870 -0.011 0.000 1.110 114 L CA 0.816 55.729 54.840 0.122 0.000 0.884 114 L CB 0.303 42.282 42.059 -0.133 0.000 1.115 114 L HN 0.453 nan 8.230 nan 0.000 0.481 115 A N -0.444 122.398 122.820 0.036 0.000 3.410 115 A HA -0.203 4.117 4.320 0.000 0.000 0.253 115 A C 0.233 177.804 177.584 -0.022 0.000 1.178 115 A CA 0.662 52.704 52.037 0.007 0.000 1.334 115 A CB -2.065 16.934 19.000 -0.002 0.000 1.097 115 A HN 0.303 nan 8.150 nan 0.000 0.921 116 L N 1.465 122.665 121.223 -0.038 0.000 2.349 116 L HA 0.668 5.008 4.340 0.000 0.000 0.275 116 L C 0.851 177.699 176.870 -0.037 0.000 1.115 116 L CA 0.773 55.577 54.840 -0.059 0.000 0.820 116 L CB 0.571 42.582 42.059 -0.079 0.000 1.135 116 L HN 0.572 nan 8.230 nan 0.000 0.445 117 E N 3.342 123.516 120.200 -0.043 0.000 3.515 117 E HA 0.396 4.746 4.350 0.000 0.000 0.347 117 E C -0.205 176.374 176.600 -0.034 0.000 0.651 117 E CA -0.293 56.090 56.400 -0.028 0.000 1.581 117 E CB -0.258 29.431 29.700 -0.019 0.000 2.413 117 E HN 0.423 nan 8.360 nan 0.000 0.520 118 K N 2.767 123.147 120.400 -0.034 0.000 2.339 118 K HA 0.255 4.575 4.320 0.000 0.000 0.286 118 K C -2.211 174.357 176.600 -0.054 0.000 1.050 118 K CA -1.579 54.688 56.287 -0.034 0.000 0.956 118 K CB -0.901 31.585 32.500 -0.023 0.000 0.990 118 K HN 0.364 nan 8.250 nan 0.000 0.475 119 P HA -0.136 nan 4.420 nan 0.000 0.265 119 P C 0.520 177.767 177.300 -0.089 0.000 1.151 119 P CA 0.142 63.202 63.100 -0.067 0.000 0.755 119 P CB 0.250 31.924 31.700 -0.042 0.000 0.756 120 I N 1.604 122.091 120.570 -0.138 0.000 2.188 120 I HA -0.233 3.937 4.170 0.000 0.000 0.185 120 I C 0.983 177.042 176.117 -0.097 0.000 1.028 120 I CA 1.310 62.503 61.300 -0.178 0.000 1.347 120 I CB -0.566 37.251 38.000 -0.305 0.000 1.126 120 I HN 0.426 nan 8.210 nan 0.000 0.406 121 K N 1.318 121.667 120.400 -0.085 0.000 3.548 121 K HA -0.114 4.206 4.320 0.000 0.000 0.316 121 K C -0.986 175.588 176.600 -0.043 0.000 1.177 121 K CA 0.394 56.643 56.287 -0.063 0.000 0.894 121 K CB -0.737 31.733 32.500 -0.051 0.000 1.392 121 K HN 0.591 nan 8.250 nan 0.000 0.451 122 E N 0.983 121.172 120.200 -0.017 0.000 2.720 122 E HA 0.113 4.463 4.350 0.000 0.000 0.298 122 E C -1.122 175.530 176.600 0.087 0.000 1.150 122 E CA -0.523 55.888 56.400 0.018 0.000 0.921 122 E CB 0.545 30.277 29.700 0.054 0.000 1.164 122 E HN 0.253 nan 8.360 nan 0.000 0.447 123 L N 1.921 123.168 121.223 0.039 0.000 2.417 123 L HA 0.692 5.032 4.340 0.000 0.000 0.268 123 L C 1.184 178.066 176.870 0.020 0.000 1.158 123 L CA 1.227 56.093 54.840 0.044 0.000 0.819 123 L CB 0.828 42.887 42.059 -0.001 0.000 1.112 123 L HN 0.836 nan 8.230 nan 0.000 0.458 124 G N 2.133 110.926 108.800 -0.012 0.000 2.332 124 G HA2 0.103 4.063 3.960 0.000 0.000 0.265 124 G HA3 0.103 4.063 3.960 0.000 0.000 0.265 124 G C -1.845 172.899 174.900 -0.260 0.000 1.329 124 G CA -0.773 44.220 45.100 -0.179 0.000 0.949 124 G HN 0.386 nan 8.290 nan 0.000 0.476 125 E N -0.531 119.362 120.200 -0.512 0.000 2.312 125 E HA 0.740 5.090 4.350 0.000 0.000 0.267 125 E C -1.433 174.745 176.600 -0.703 0.000 0.894 125 E CA -0.488 55.682 56.400 -0.383 0.000 0.773 125 E CB 2.288 31.877 29.700 -0.186 0.000 1.241 125 E HN 0.505 nan 8.360 nan 0.000 0.432 126 Y N -1.193 119.087 120.300 -0.032 0.000 2.705 126 Y HA 0.637 5.187 4.550 0.000 0.000 0.332 126 Y C -0.258 175.618 175.900 -0.039 0.000 1.157 126 Y CA -1.051 57.028 58.100 -0.034 0.000 1.091 126 Y CB 1.408 39.847 38.460 -0.036 0.000 1.301 126 Y HN 0.166 nan 8.280 nan 0.000 0.488 127 V N 1.803 121.804 119.914 0.146 0.000 2.925 127 V HA 0.648 4.768 4.120 0.000 0.000 0.311 127 V C -0.620 175.498 176.094 0.040 0.000 1.104 127 V CA -0.793 61.540 62.300 0.055 0.000 0.954 127 V CB 2.027 33.865 31.823 0.026 0.000 1.022 127 V HN 0.657 nan 8.190 nan 0.000 0.427 128 L N 1.609 122.829 121.223 -0.006 0.000 2.363 128 L HA 0.880 5.220 4.340 0.000 0.000 0.239 128 L C 0.261 177.114 176.870 -0.029 0.000 1.172 128 L CA -0.664 54.158 54.840 -0.029 0.000 1.126 128 L CB 1.931 43.943 42.059 -0.079 0.000 1.616 128 L HN 0.820 nan 8.230 nan 0.000 0.457 129 T N -4.273 110.263 114.554 -0.031 0.000 2.589 129 T HA 0.680 5.030 4.350 0.000 0.000 0.261 129 T C -1.573 173.181 174.700 0.090 0.000 0.936 129 T CA -0.569 61.541 62.100 0.017 0.000 1.202 129 T CB 1.522 70.410 68.868 0.033 0.000 1.576 129 T HN 0.517 nan 8.240 nan 0.000 0.464 130 Y N -0.009 120.269 120.300 -0.036 0.000 3.097 130 Y HA 0.476 5.026 4.550 0.000 0.000 0.412 130 Y C -1.000 174.863 175.900 -0.061 0.000 1.225 130 Y CA -0.914 57.161 58.100 -0.041 0.000 1.156 130 Y CB 0.114 38.547 38.460 -0.044 0.000 1.983 130 Y HN 1.128 nan 8.280 nan 0.000 0.431 131 K N 0.345 120.674 120.400 -0.119 0.000 1.369 131 K HA -0.179 4.141 4.320 0.000 0.000 0.694 131 K C -2.519 174.024 176.600 -0.095 0.000 2.201 131 K CA 1.248 57.415 56.287 -0.200 0.000 1.559 131 K CB -0.676 31.630 32.500 -0.322 0.000 2.430 131 K HN 0.401 nan 8.250 nan 0.000 0.487 132 P HA 0.131 nan 4.420 nan 0.000 0.223 132 P C -0.254 177.107 177.300 0.101 0.000 1.148 132 P CA 0.913 64.056 63.100 0.072 0.000 0.870 132 P CB 0.112 31.903 31.700 0.152 0.000 0.859 133 H N -2.008 117.054 119.070 -0.014 0.000 3.348 133 H HA 0.554 5.110 4.556 0.000 0.000 0.199 133 H C -2.081 173.246 175.328 -0.001 0.000 1.596 133 H CA -2.504 53.540 56.048 -0.007 0.000 1.703 133 H CB -1.778 27.977 29.762 -0.011 0.000 1.296 133 H HN -0.381 nan 8.280 nan 0.000 0.970 134 P HA -0.017 nan 4.420 nan 0.000 0.249 134 P C 0.180 177.355 177.300 -0.208 0.000 1.140 134 P CA 1.311 64.361 63.100 -0.083 0.000 0.803 134 P CB -0.161 31.535 31.700 -0.007 0.000 0.745 135 E N 2.450 122.574 120.200 -0.127 0.000 4.347 135 E HA 0.354 4.704 4.350 0.000 0.000 0.570 135 E C 0.220 176.797 176.600 -0.039 0.000 0.612 135 E CA 0.407 56.749 56.400 -0.096 0.000 3.726 135 E CB 0.061 29.744 29.700 -0.027 0.000 2.281 135 E HN 0.360 nan 8.360 nan 0.000 0.382 136 V N 0.532 120.457 119.914 0.019 0.000 4.902 136 V HA 0.326 4.446 4.120 0.000 0.000 0.257 136 V C -2.969 173.142 176.094 0.030 0.000 0.964 136 V CA -0.796 61.523 62.300 0.033 0.000 1.428 136 V CB 1.609 33.471 31.823 0.065 0.000 0.523 136 V HN 0.493 nan 8.190 nan 0.000 0.462 137 P HA 0.322 nan 4.420 nan 0.000 0.264 137 P C -0.172 177.117 177.300 -0.020 0.000 1.537 137 P CA 0.389 63.486 63.100 -0.005 0.000 1.189 137 P CB -0.282 31.418 31.700 -0.001 0.000 1.687 138 I N -0.404 120.140 120.570 -0.044 0.000 2.321 138 I HA 0.458 4.628 4.170 0.000 0.000 0.291 138 I C 1.031 177.116 176.117 -0.053 0.000 0.998 138 I CA -1.141 60.125 61.300 -0.056 0.000 1.227 138 I CB 0.546 38.495 38.000 -0.085 0.000 1.368 138 I HN 0.145 nan 8.210 nan 0.000 0.466 139 Q N 5.522 125.304 119.800 -0.031 0.000 2.870 139 Q HA 0.558 4.898 4.340 0.000 0.000 0.189 139 Q C -0.469 175.529 176.000 -0.004 0.000 1.161 139 Q CA 0.270 56.069 55.803 -0.007 0.000 1.248 139 Q CB 0.406 29.139 28.738 -0.009 0.000 1.302 139 Q HN 0.731 nan 8.270 nan 0.000 0.693 140 L N -3.300 117.942 121.223 0.033 0.000 4.183 140 L HA 0.557 4.897 4.340 0.000 0.000 0.258 140 L C -0.958 175.976 176.870 0.106 0.000 1.023 140 L CA 0.408 55.276 54.840 0.047 0.000 1.100 140 L CB 0.569 42.647 42.059 0.032 0.000 1.868 140 L HN 1.123 nan 8.230 nan 0.000 0.511 141 K N 3.740 124.179 120.400 0.064 0.000 2.211 141 K HA 0.817 5.137 4.320 0.000 0.000 0.275 141 K C -0.738 175.915 176.600 0.088 0.000 1.024 141 K CA -0.092 56.232 56.287 0.062 0.000 0.887 141 K CB 1.592 34.104 32.500 0.021 0.000 1.084 141 K HN 0.578 nan 8.250 nan 0.000 0.463 142 V N 3.008 123.001 119.914 0.132 0.000 2.368 142 V HA 0.324 4.444 4.120 0.000 0.000 0.266 142 V C 0.531 176.663 176.094 0.063 0.000 1.045 142 V CA -0.291 62.083 62.300 0.124 0.000 0.899 142 V CB 0.815 32.777 31.823 0.232 0.000 1.006 142 V HN 1.027 nan 8.190 nan 0.000 0.470 143 S N 3.283 119.008 115.700 0.042 0.000 2.618 143 S HA 0.802 5.272 4.470 0.000 0.000 0.284 143 S C 0.049 174.661 174.600 0.020 0.000 1.102 143 S CA -0.018 58.197 58.200 0.025 0.000 0.984 143 S CB 1.910 65.124 63.200 0.023 0.000 1.280 143 S HN 0.687 nan 8.310 nan 0.000 0.525 144 V N -2.274 117.651 119.914 0.018 0.000 3.998 144 V HA 0.872 4.992 4.120 0.000 0.000 0.297 144 V C 0.321 176.429 176.094 0.024 0.000 1.378 144 V CA -0.411 61.901 62.300 0.019 0.000 0.949 144 V CB -0.118 31.713 31.823 0.014 0.000 1.258 144 V HN 0.869 nan 8.190 nan 0.000 0.471 145 V N -1.690 118.239 119.914 0.026 0.000 0.691 145 V HA 0.187 4.307 4.120 0.000 0.000 0.092 145 V C 0.373 176.485 176.094 0.030 0.000 0.771 145 V CA 1.901 64.216 62.300 0.026 0.000 3.097 145 V CB -1.980 29.854 31.823 0.019 0.000 0.183 145 V HN 3.015 nan 8.190 nan 0.000 0.070 146 A N 0.000 122.834 122.820 0.024 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486