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 2qkm_1_G DATA FIRST_RESID 1 DATA SEQUENCE MEDENILRNA VNLQVLKFHY PEIESIIDIA SHVAVYQFDV GSQKWLKTSI DATA SEQUENCE EGTFFLVKDQ RARVGYVILN RNSPENLYLF INHPSNVHLV DRYLIHRTEN DATA SEQUENCE QHVVGLWMFD PNDMSRIFNI VKESLLR 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 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 0.958 121.165 120.200 0.011 0.000 2.208 2 E HA -0.123 4.258 4.350 0.052 0.000 0.193 2 E C 0.859 177.467 176.600 0.014 0.000 0.988 2 E CA 1.477 57.885 56.400 0.013 0.000 0.828 2 E CB -0.064 29.643 29.700 0.012 0.000 0.763 2 E HN 0.436 nan 8.360 nan 0.000 0.478 3 D N 0.651 121.058 120.400 0.012 0.000 2.172 3 D HA -0.217 4.454 4.640 0.052 0.000 0.196 3 D C 1.730 178.037 176.300 0.013 0.000 0.999 3 D CA 1.084 55.091 54.000 0.011 0.000 0.856 3 D CB 0.058 40.863 40.800 0.009 0.000 0.934 3 D HN 0.239 nan 8.370 nan 0.000 0.453 4 E N -0.534 119.674 120.200 0.013 0.000 2.107 4 E HA -0.110 4.271 4.350 0.052 0.000 0.191 4 E C 1.837 178.449 176.600 0.020 0.000 0.982 4 E CA 0.477 56.886 56.400 0.015 0.000 0.809 4 E CB 0.102 29.810 29.700 0.014 0.000 0.756 4 E HN 0.242 nan 8.360 nan 0.000 0.459 5 N N 0.709 119.422 118.700 0.021 0.000 2.244 5 N HA -0.124 4.647 4.740 0.052 0.000 0.183 5 N C 1.835 177.363 175.510 0.029 0.000 1.016 5 N CA 0.675 53.741 53.050 0.027 0.000 0.866 5 N CB 0.052 38.555 38.487 0.026 0.000 0.980 5 N HN 0.228 nan 8.380 nan 0.000 0.430 6 I N 1.624 122.208 120.570 0.023 0.000 2.179 6 I HA -0.234 3.967 4.170 0.052 0.000 0.242 6 I C 2.338 178.468 176.117 0.022 0.000 1.088 6 I CA 0.884 62.197 61.300 0.022 0.000 1.357 6 I CB -1.136 36.874 38.000 0.017 0.000 1.051 6 I HN 0.109 nan 8.210 nan 0.000 0.409 7 L N 0.163 121.398 121.223 0.020 0.000 1.994 7 L HA -0.209 4.162 4.340 0.052 0.000 0.208 7 L C 2.879 179.765 176.870 0.025 0.000 1.071 7 L CA 1.406 56.257 54.840 0.019 0.000 0.745 7 L CB -0.729 41.339 42.059 0.015 0.000 0.892 7 L HN 0.181 nan 8.230 nan 0.000 0.431 8 R N -0.054 120.466 120.500 0.033 0.000 2.115 8 R HA -0.226 4.145 4.340 0.052 0.000 0.239 8 R C 2.205 178.539 176.300 0.057 0.000 1.133 8 R CA 1.866 57.995 56.100 0.049 0.000 0.935 8 R CB -0.787 29.547 30.300 0.057 0.000 0.853 8 R HN 0.452 nan 8.270 nan 0.000 0.433 9 N N 0.444 119.176 118.700 0.054 0.000 2.120 9 N HA -0.135 4.636 4.740 0.052 0.000 0.188 9 N C 1.710 177.238 175.510 0.031 0.000 1.024 9 N CA 1.440 54.523 53.050 0.055 0.000 0.852 9 N CB -0.022 38.496 38.487 0.051 0.000 1.003 9 N HN 0.234 nan 8.380 nan 0.000 0.424 10 A N 0.708 123.542 122.820 0.023 0.000 1.883 10 A HA -0.108 4.243 4.320 0.052 0.000 0.217 10 A C 2.536 180.122 177.584 0.004 0.000 1.186 10 A CA 1.623 53.667 52.037 0.012 0.000 0.624 10 A CB -0.811 18.196 19.000 0.011 0.000 0.822 10 A HN 0.167 nan 8.150 nan 0.000 0.444 11 V N 0.747 120.666 119.914 0.007 0.000 2.270 11 V HA -0.246 3.905 4.120 0.052 0.000 0.245 11 V C 2.328 178.414 176.094 -0.013 0.000 1.043 11 V CA 1.987 64.286 62.300 -0.001 0.000 1.014 11 V CB -1.080 30.747 31.823 0.007 0.000 0.645 11 V HN 0.534 nan 8.190 nan 0.000 0.447 12 N N 0.216 118.917 118.700 0.002 0.000 2.060 12 N HA -0.213 4.558 4.740 0.052 0.000 0.195 12 N C 1.702 177.121 175.510 -0.152 0.000 1.028 12 N CA 1.788 54.807 53.050 -0.051 0.000 0.861 12 N CB -0.503 38.025 38.487 0.069 0.000 1.029 12 N HN 0.389 nan 8.380 nan 0.000 0.428 13 L N 1.534 122.710 121.223 -0.077 0.000 2.109 13 L HA -0.053 4.318 4.340 0.052 0.000 0.207 13 L C 2.293 179.139 176.870 -0.040 0.000 1.086 13 L CA 1.553 56.352 54.840 -0.070 0.000 0.760 13 L CB -0.708 41.336 42.059 -0.024 0.000 0.910 13 L HN 0.097 nan 8.230 nan 0.000 0.437 14 Q N -0.411 119.375 119.800 -0.023 0.000 2.096 14 Q HA -0.160 4.211 4.340 0.052 0.000 0.204 14 Q C 2.205 178.212 176.000 0.012 0.000 0.982 14 Q CA 2.245 58.045 55.803 -0.004 0.000 0.850 14 Q CB -0.349 28.381 28.738 -0.014 0.000 0.901 14 Q HN 0.472 nan 8.270 nan 0.000 0.422 15 V N 1.048 120.956 119.914 -0.010 0.000 2.295 15 V HA -0.273 3.878 4.120 0.052 0.000 0.246 15 V C 2.593 178.767 176.094 0.133 0.000 1.049 15 V CA 1.484 63.809 62.300 0.042 0.000 1.024 15 V CB -0.611 31.215 31.823 0.005 0.000 0.648 15 V HN 0.280 nan 8.190 nan 0.000 0.447 16 L N -0.538 120.678 121.223 -0.011 0.000 2.017 16 L HA -0.219 4.152 4.340 0.052 0.000 0.208 16 L C 2.609 179.554 176.870 0.124 0.000 1.073 16 L CA 1.796 56.638 54.840 0.003 0.000 0.745 16 L CB -0.598 41.345 42.059 -0.193 0.000 0.894 16 L HN 0.264 nan 8.230 nan 0.000 0.432 17 K N -0.650 119.797 120.400 0.079 0.000 2.103 17 K HA -0.241 4.110 4.320 0.052 0.000 0.207 17 K C 2.019 178.659 176.600 0.067 0.000 1.048 17 K CA 1.686 58.024 56.287 0.085 0.000 0.930 17 K CB -0.335 32.200 32.500 0.059 0.000 0.716 17 K HN 0.118 nan 8.250 nan 0.000 0.444 18 F N 1.540 121.437 119.950 -0.088 0.000 2.095 18 F HA -0.263 4.293 4.527 0.048 0.000 0.298 18 F C 2.162 177.768 175.800 -0.324 0.000 1.104 18 F CA 1.718 59.586 58.000 -0.219 0.000 1.232 18 F CB -0.112 38.700 39.000 -0.314 0.000 0.987 18 F HN 0.147 nan 8.300 nan 0.000 0.475 19 H N -2.365 116.588 119.070 -0.195 0.000 2.448 19 H HA 0.052 4.645 4.556 0.062 0.000 0.292 19 H C -0.309 174.595 175.328 -0.708 0.000 1.035 19 H CA 1.105 56.851 56.048 -0.503 0.000 1.349 19 H CB -0.143 29.437 29.762 -0.302 0.000 1.425 19 H HN 0.248 nan 8.280 nan 0.000 0.539 20 Y N -0.400 119.931 120.300 0.052 0.000 2.475 20 Y HA 0.245 4.821 4.550 0.042 0.000 0.343 20 Y C -1.977 173.956 175.900 0.055 0.000 1.068 20 Y CA -2.064 56.088 58.100 0.086 0.000 1.307 20 Y CB 1.550 40.139 38.460 0.214 0.000 1.097 20 Y HN -0.051 nan 8.280 nan 0.000 0.530 21 P HA -0.154 nan 4.420 nan 0.000 0.221 21 P C 0.784 178.143 177.300 0.099 0.000 1.145 21 P CA 1.515 64.657 63.100 0.070 0.000 0.795 21 P CB 0.553 32.267 31.700 0.022 0.000 0.775 22 E N -0.167 120.121 120.200 0.146 0.000 1.997 22 E HA -0.140 4.241 4.350 0.052 0.000 0.196 22 E C 1.978 178.652 176.600 0.124 0.000 0.990 22 E CA 1.169 57.650 56.400 0.135 0.000 0.845 22 E CB -0.846 28.955 29.700 0.169 0.000 0.795 22 E HN 0.158 nan 8.360 nan 0.000 0.479 23 I N -0.370 120.294 120.570 0.156 0.000 4.673 23 I HA -0.558 3.643 4.170 0.052 0.000 0.072 23 I C 1.812 177.970 176.117 0.068 0.000 0.641 23 I CA 2.360 63.722 61.300 0.103 0.000 0.572 23 I CB -0.806 37.215 38.000 0.035 0.000 0.529 23 I HN 0.565 nan 8.210 nan 0.000 0.179 24 E N 0.804 121.032 120.200 0.047 0.000 4.086 24 E HA -0.301 4.080 4.350 0.052 0.000 0.363 24 E C 0.234 176.852 176.600 0.029 0.000 0.616 24 E CA 1.479 57.901 56.400 0.037 0.000 1.293 24 E CB -1.591 28.135 29.700 0.043 0.000 1.747 24 E HN 0.930 nan 8.360 nan 0.000 0.405 25 S N -0.161 115.555 115.700 0.027 0.000 2.546 25 S HA 0.700 5.201 4.470 0.052 0.000 0.272 25 S C -0.695 173.918 174.600 0.021 0.000 1.140 25 S CA -0.649 57.567 58.200 0.026 0.000 0.920 25 S CB 0.968 64.188 63.200 0.034 0.000 1.083 25 S HN 0.258 nan 8.310 nan 0.000 0.476 26 I N 6.108 126.696 120.570 0.030 0.000 2.336 26 I HA 0.375 4.576 4.170 0.052 0.000 0.292 26 I C 0.731 176.886 176.117 0.063 0.000 0.991 26 I CA -0.517 60.814 61.300 0.052 0.000 1.227 26 I CB 1.421 39.470 38.000 0.082 0.000 1.366 26 I HN 0.719 nan 8.210 nan 0.000 0.466 27 I N 3.138 123.748 120.570 0.068 0.000 2.512 27 I HA 0.144 4.345 4.170 0.052 0.000 0.247 27 I C 0.285 176.448 176.117 0.076 0.000 1.094 27 I CA 0.763 62.102 61.300 0.065 0.000 1.427 27 I CB 0.113 38.151 38.000 0.062 0.000 1.149 27 I HN 0.565 nan 8.210 nan 0.000 0.438 28 D N -0.703 119.755 120.400 0.098 0.000 2.648 28 D HA 0.516 5.188 4.640 0.052 0.000 0.244 28 D C -1.435 174.939 176.300 0.125 0.000 1.244 28 D CA -0.416 53.646 54.000 0.103 0.000 0.772 28 D CB 2.236 43.094 40.800 0.098 0.000 1.379 28 D HN -0.065 nan 8.370 nan 0.000 0.428 29 I N 1.191 121.815 120.570 0.091 0.000 2.498 29 I HA 0.651 4.852 4.170 0.052 0.000 0.290 29 I C -0.616 175.526 176.117 0.041 0.000 1.032 29 I CA -1.024 60.289 61.300 0.023 0.000 1.073 29 I CB 2.025 39.993 38.000 -0.053 0.000 1.251 29 I HN 0.478 nan 8.210 nan 0.000 0.426 30 A N 3.866 126.738 122.820 0.087 0.000 2.256 30 A HA 0.448 4.799 4.320 0.052 0.000 0.317 30 A C 1.031 178.611 177.584 -0.006 0.000 1.318 30 A CA -0.423 51.627 52.037 0.022 0.000 0.894 30 A CB 0.703 19.655 19.000 -0.081 0.000 1.165 30 A HN 0.872 nan 8.150 nan 0.000 0.525 31 S N 1.457 117.156 115.700 -0.002 0.000 2.392 31 S HA -0.204 4.297 4.470 0.052 0.000 0.232 31 S C 0.712 175.351 174.600 0.065 0.000 1.041 31 S CA 1.911 60.113 58.200 0.004 0.000 1.026 31 S CB -0.396 62.821 63.200 0.029 0.000 0.845 31 S HN 0.917 nan 8.310 nan 0.000 0.465 32 H N -0.810 118.240 119.070 -0.034 0.000 3.240 32 H HA 0.544 5.127 4.556 0.045 0.000 0.329 32 H C -2.095 173.266 175.328 0.054 0.000 1.024 32 H CA -0.671 55.331 56.048 -0.077 0.000 1.487 32 H CB 1.333 30.952 29.762 -0.238 0.000 1.909 32 H HN 0.093 nan 8.280 nan 0.000 0.465 33 V N 3.425 123.348 119.914 0.014 0.000 2.680 33 V HA 0.659 4.810 4.120 0.052 0.000 0.309 33 V C -0.063 176.099 176.094 0.113 0.000 1.052 33 V CA -0.596 61.751 62.300 0.078 0.000 0.908 33 V CB 1.517 33.392 31.823 0.087 0.000 1.001 33 V HN 0.842 nan 8.190 nan 0.000 0.431 34 A N 3.776 126.769 122.820 0.288 0.000 2.317 34 A HA 0.839 5.190 4.320 0.052 0.000 0.327 34 A C -0.684 177.102 177.584 0.337 0.000 1.178 34 A CA -0.527 51.686 52.037 0.292 0.000 0.817 34 A CB 1.371 20.614 19.000 0.404 0.000 1.189 34 A HN 0.664 nan 8.150 nan 0.000 0.489 35 V N 2.767 122.813 119.914 0.220 0.000 2.427 35 V HA 0.390 4.541 4.120 0.052 0.000 0.286 35 V C -0.787 175.412 176.094 0.175 0.000 1.034 35 V CA -0.130 62.334 62.300 0.272 0.000 0.893 35 V CB 0.580 32.548 31.823 0.241 0.000 0.982 35 V HN 0.796 nan 8.190 nan 0.000 0.452 36 Y N 2.325 122.801 120.300 0.293 0.000 2.602 36 Y HA 0.670 5.286 4.550 0.110 0.000 0.330 36 Y C 0.230 176.384 175.900 0.423 0.000 1.114 36 Y CA -0.795 57.513 58.100 0.347 0.000 1.182 36 Y CB 1.637 40.303 38.460 0.344 0.000 1.305 36 Y HN 0.495 nan 8.280 nan 0.000 0.502 37 Q N 1.309 121.430 119.800 0.535 0.000 2.309 37 Q HA 0.328 4.699 4.340 0.052 0.000 0.273 37 Q C -2.045 173.917 176.000 -0.064 0.000 1.040 37 Q CA -0.805 55.119 55.803 0.203 0.000 0.834 37 Q CB 2.196 30.987 28.738 0.088 0.000 1.345 37 Q HN 0.678 nan 8.270 nan 0.000 0.414 38 F N 3.689 123.232 119.950 -0.679 0.000 2.411 38 F HA 0.289 4.843 4.527 0.046 0.000 0.355 38 F C -0.177 175.393 175.800 -0.384 0.000 1.117 38 F CA -0.305 57.172 58.000 -0.872 0.000 1.139 38 F CB 0.821 38.987 39.000 -1.390 0.000 1.120 38 F HN 0.441 nan 8.300 nan 0.000 0.493 39 D N 4.997 124.923 120.400 -0.791 0.000 2.255 39 D HA 0.063 4.734 4.640 0.052 0.000 0.249 39 D C 0.776 176.774 176.300 -0.503 0.000 1.078 39 D CA -0.074 53.646 54.000 -0.466 0.000 0.896 39 D CB 2.227 42.830 40.800 -0.329 0.000 1.194 39 D HN 0.592 nan 8.370 nan 0.000 0.429 40 V N 3.791 123.604 119.914 -0.168 0.000 2.229 40 V HA 0.017 4.168 4.120 0.052 0.000 0.243 40 V C 1.286 177.321 176.094 -0.099 0.000 1.042 40 V CA 1.812 64.075 62.300 -0.063 0.000 1.000 40 V CB -0.561 31.270 31.823 0.013 0.000 0.637 40 V HN 0.699 nan 8.190 nan 0.000 0.446 41 G N 0.735 109.481 108.800 -0.088 0.000 2.305 41 G HA2 0.294 4.286 3.960 0.052 0.000 0.281 41 G HA3 0.294 4.286 3.960 0.052 0.000 0.281 41 G C 0.154 174.981 174.900 -0.122 0.000 1.085 41 G CA 1.098 46.150 45.100 -0.079 0.000 1.211 41 G HN 1.332 nan 8.290 nan 0.000 0.421 42 S N 1.267 116.904 115.700 -0.106 0.000 3.088 42 S HA -0.169 4.332 4.470 0.052 0.000 0.857 42 S C 0.509 174.957 174.600 -0.254 0.000 1.010 42 S CA -0.113 58.012 58.200 -0.125 0.000 1.289 42 S CB -0.112 63.027 63.200 -0.102 0.000 0.917 42 S HN 0.774 nan 8.310 nan 0.000 0.254 43 Q N 3.470 123.161 119.800 -0.182 0.000 3.159 43 Q HA 0.209 4.580 4.340 0.052 0.000 0.280 43 Q C 0.081 175.854 176.000 -0.378 0.000 1.403 43 Q CA 0.587 56.239 55.803 -0.251 0.000 0.957 43 Q CB -0.216 28.644 28.738 0.204 0.000 1.729 43 Q HN 0.429 nan 8.270 nan 0.000 0.551 44 K N 0.352 120.328 120.400 -0.706 0.000 2.378 44 K HA 0.314 4.665 4.320 0.052 0.000 0.252 44 K C -0.832 175.528 176.600 -0.400 0.000 0.931 44 K CA -0.731 55.363 56.287 -0.321 0.000 0.794 44 K CB 1.493 33.911 32.500 -0.137 0.000 1.181 44 K HN 0.168 nan 8.250 nan 0.000 0.425 45 W N 3.625 124.906 121.300 -0.031 0.000 2.304 45 W HA 0.221 4.895 4.660 0.023 0.000 0.313 45 W C -0.114 176.454 176.519 0.081 0.000 1.323 45 W CA -0.147 57.249 57.345 0.086 0.000 1.223 45 W CB 0.397 29.941 29.460 0.140 0.000 1.237 45 W HN 0.210 nan 8.180 nan 0.000 0.535 46 L N 4.030 125.425 121.223 0.287 0.000 2.346 46 L HA 0.377 4.748 4.340 0.052 0.000 0.276 46 L C 0.039 177.035 176.870 0.211 0.000 1.006 46 L CA -1.550 53.406 54.840 0.193 0.000 0.817 46 L CB 1.634 43.721 42.059 0.046 0.000 1.272 46 L HN 0.140 nan 8.230 nan 0.000 0.421 47 K N 1.550 122.009 120.400 0.098 0.000 2.339 47 K HA 0.229 4.581 4.320 0.052 0.000 0.286 47 K C -0.203 176.323 176.600 -0.123 0.000 1.050 47 K CA 0.124 56.309 56.287 -0.171 0.000 0.956 47 K CB 0.961 33.347 32.500 -0.191 0.000 0.990 47 K HN 0.501 nan 8.250 nan 0.000 0.475 48 T N 1.830 116.286 114.554 -0.163 0.000 2.847 48 T HA 0.114 4.495 4.350 0.052 0.000 0.279 48 T C 0.854 175.515 174.700 -0.066 0.000 0.984 48 T CA -0.041 62.023 62.100 -0.061 0.000 0.988 48 T CB 0.876 69.744 68.868 -0.000 0.000 1.040 48 T HN 0.719 nan 8.240 nan 0.000 0.528 49 S N 0.451 116.140 115.700 -0.018 0.000 2.556 49 S HA 0.246 4.747 4.470 0.052 0.000 0.216 49 S C 0.455 175.070 174.600 0.024 0.000 0.970 49 S CA -0.297 57.901 58.200 -0.003 0.000 0.912 49 S CB -0.499 62.704 63.200 0.004 0.000 0.790 49 S HN 0.542 nan 8.310 nan 0.000 0.504 50 I N 2.243 122.838 120.570 0.042 0.000 2.416 50 I HA 0.424 4.625 4.170 0.052 0.000 0.288 50 I C 0.141 176.317 176.117 0.099 0.000 1.051 50 I CA 0.076 61.424 61.300 0.080 0.000 1.375 50 I CB 0.853 38.919 38.000 0.110 0.000 1.407 50 I HN 0.338 nan 8.210 nan 0.000 0.516 51 E N 4.788 125.056 120.200 0.113 0.000 2.406 51 E HA 0.611 4.992 4.350 0.052 0.000 0.297 51 E C -0.980 175.712 176.600 0.153 0.000 0.917 51 E CA -0.462 56.023 56.400 0.143 0.000 0.795 51 E CB 1.623 31.402 29.700 0.133 0.000 1.285 51 E HN 0.807 nan 8.360 nan 0.000 0.400 52 G N 1.564 110.489 108.800 0.208 0.000 2.335 52 G HA2 0.179 4.170 3.960 0.052 0.000 0.291 52 G HA3 0.179 4.170 3.960 0.052 0.000 0.291 52 G C -0.910 174.089 174.900 0.165 0.000 1.261 52 G CA -0.510 44.689 45.100 0.166 0.000 0.871 52 G HN 0.354 nan 8.290 nan 0.000 0.491 53 T N 0.669 115.267 114.554 0.073 0.000 2.919 53 T HA 0.433 4.815 4.350 0.052 0.000 0.302 53 T C -0.789 173.839 174.700 -0.120 0.000 1.031 53 T CA 0.520 62.568 62.100 -0.087 0.000 1.127 53 T CB 0.630 69.338 68.868 -0.268 0.000 0.952 53 T HN 0.533 nan 8.240 nan 0.000 0.540 54 F N 3.606 123.338 119.950 -0.364 0.000 2.426 54 F HA 0.586 5.133 4.527 0.034 0.000 0.348 54 F C -1.415 174.145 175.800 -0.401 0.000 1.124 54 F CA -1.425 56.438 58.000 -0.227 0.000 1.008 54 F CB 0.566 39.493 39.000 -0.123 0.000 1.139 54 F HN 0.440 nan 8.300 nan 0.000 0.452 55 F N 7.737 127.443 119.950 -0.407 0.000 2.382 55 F HA 0.369 4.922 4.527 0.044 0.000 0.361 55 F C -0.632 174.871 175.800 -0.494 0.000 1.109 55 F CA -0.954 56.866 58.000 -0.301 0.000 1.031 55 F CB 1.384 40.262 39.000 -0.203 0.000 1.234 55 F HN 0.311 nan 8.300 nan 0.000 0.445 56 L N 6.421 127.530 121.223 -0.190 0.000 2.361 56 L HA 0.603 4.974 4.340 0.052 0.000 0.278 56 L C -0.389 176.480 176.870 -0.002 0.000 1.113 56 L CA -0.157 54.632 54.840 -0.085 0.000 0.849 56 L CB 0.311 42.443 42.059 0.121 0.000 1.155 56 L HN 0.410 nan 8.230 nan 0.000 0.452 57 V N 2.171 122.068 119.914 -0.028 0.000 2.962 57 V HA 0.652 4.804 4.120 0.052 0.000 0.313 57 V C -0.579 175.538 176.094 0.038 0.000 1.099 57 V CA -1.043 61.244 62.300 -0.022 0.000 0.971 57 V CB 1.770 33.514 31.823 -0.133 0.000 1.028 57 V HN 0.756 nan 8.190 nan 0.000 0.430 58 K N 1.569 122.001 120.400 0.052 0.000 2.203 58 K HA 0.535 4.886 4.320 0.052 0.000 0.251 58 K C -1.145 175.511 176.600 0.094 0.000 0.944 58 K CA -0.469 55.867 56.287 0.083 0.000 0.829 58 K CB 1.886 34.424 32.500 0.064 0.000 1.125 58 K HN 1.108 nan 8.250 nan 0.000 0.430 59 D N 0.855 121.330 120.400 0.126 0.000 2.666 59 D HA 0.098 4.769 4.640 0.052 0.000 0.252 59 D C -0.617 175.739 176.300 0.094 0.000 1.143 59 D CA -0.376 53.704 54.000 0.133 0.000 1.096 59 D CB 0.419 41.345 40.800 0.210 0.000 1.260 59 D HN 0.211 nan 8.370 nan 0.000 0.633 60 Q N -0.150 119.703 119.800 0.088 0.000 2.313 60 Q HA 0.265 4.636 4.340 0.052 0.000 0.266 60 Q C -0.089 175.942 176.000 0.050 0.000 0.989 60 Q CA 0.291 56.130 55.803 0.060 0.000 0.890 60 Q CB 1.182 29.952 28.738 0.053 0.000 1.200 60 Q HN 0.658 nan 8.270 nan 0.000 0.396 61 R N 1.369 121.890 120.500 0.035 0.000 3.686 61 R HA -0.204 4.167 4.340 0.052 0.000 0.474 61 R C 0.294 176.614 176.300 0.032 0.000 0.959 61 R CA 0.836 56.950 56.100 0.023 0.000 1.229 61 R CB -2.185 28.118 30.300 0.005 0.000 1.907 61 R HN 0.968 nan 8.270 nan 0.000 0.511 62 A N 0.227 123.075 122.820 0.047 0.000 2.748 62 A HA -0.310 4.041 4.320 0.052 0.000 0.297 62 A C 0.280 177.903 177.584 0.065 0.000 1.508 62 A CA 1.856 53.925 52.037 0.053 0.000 0.799 62 A CB -1.222 17.800 19.000 0.037 0.000 1.011 62 A HN 0.382 nan 8.150 nan 0.000 0.500 63 R N -0.620 119.934 120.500 0.090 0.000 2.390 63 R HA 0.424 4.795 4.340 0.052 0.000 0.291 63 R C 0.379 176.786 176.300 0.179 0.000 1.070 63 R CA 0.124 56.296 56.100 0.120 0.000 1.014 63 R CB 1.072 31.443 30.300 0.118 0.000 1.007 63 R HN 0.560 nan 8.270 nan 0.000 0.466 64 V N 0.525 120.539 119.914 0.168 0.000 2.498 64 V HA 0.778 4.929 4.120 0.052 0.000 0.279 64 V C 0.659 176.890 176.094 0.230 0.000 1.048 64 V CA -0.508 61.893 62.300 0.168 0.000 0.967 64 V CB 1.084 32.975 31.823 0.114 0.000 0.988 64 V HN 0.918 nan 8.190 nan 0.000 0.473 65 G N 3.304 112.216 108.800 0.187 0.000 2.788 65 G HA2 0.766 4.757 3.960 0.052 0.000 0.293 65 G HA3 0.766 4.757 3.960 0.052 0.000 0.293 65 G C -1.694 173.233 174.900 0.044 0.000 1.392 65 G CA -0.703 44.459 45.100 0.104 0.000 0.810 65 G HN 1.208 nan 8.290 nan 0.000 0.508 66 Y N -1.870 118.370 120.300 -0.101 0.000 2.524 66 Y HA 0.778 5.346 4.550 0.030 0.000 0.347 66 Y C -1.049 174.589 175.900 -0.436 0.000 1.005 66 Y CA -1.675 56.195 58.100 -0.383 0.000 1.025 66 Y CB 1.825 39.959 38.460 -0.542 0.000 1.275 66 Y HN 0.404 nan 8.280 nan 0.000 0.460 67 V N 4.760 124.474 119.914 -0.332 0.000 2.487 67 V HA 0.451 4.602 4.120 0.052 0.000 0.298 67 V C -0.405 175.719 176.094 0.050 0.000 1.028 67 V CA -0.835 61.313 62.300 -0.253 0.000 0.860 67 V CB 1.688 33.263 31.823 -0.413 0.000 0.991 67 V HN 0.790 nan 8.190 nan 0.000 0.427 68 I N 5.481 126.139 120.570 0.146 0.000 2.354 68 I HA 0.355 4.556 4.170 0.052 0.000 0.286 68 I C -0.351 175.883 176.117 0.196 0.000 1.007 68 I CA -0.414 61.018 61.300 0.220 0.000 1.167 68 I CB 1.486 39.648 38.000 0.269 0.000 1.320 68 I HN 0.418 nan 8.210 nan 0.000 0.458 69 L N 6.371 127.741 121.223 0.244 0.000 2.454 69 L HA 0.159 4.530 4.340 0.052 0.000 0.284 69 L C 0.560 177.499 176.870 0.116 0.000 1.139 69 L CA -0.255 54.677 54.840 0.154 0.000 0.911 69 L CB -0.423 41.755 42.059 0.199 0.000 1.262 69 L HN 0.563 nan 8.230 nan 0.000 0.453 70 N N 2.742 121.492 118.700 0.084 0.000 2.412 70 N HA -0.021 4.750 4.740 0.052 0.000 0.258 70 N C 0.956 176.498 175.510 0.054 0.000 1.236 70 N CA 0.538 53.634 53.050 0.077 0.000 0.882 70 N CB 0.799 39.326 38.487 0.068 0.000 1.066 70 N HN 0.409 nan 8.380 nan 0.000 0.465 71 R N 2.310 122.839 120.500 0.048 0.000 2.189 71 R HA 0.118 4.490 4.340 0.052 0.000 0.203 71 R C 0.670 176.980 176.300 0.017 0.000 1.012 71 R CA 0.392 56.505 56.100 0.022 0.000 1.015 71 R CB 0.159 30.455 30.300 -0.006 0.000 0.938 71 R HN 0.547 nan 8.270 nan 0.000 0.472 72 N N 0.193 118.907 118.700 0.024 0.000 2.300 72 N HA -0.060 4.711 4.740 0.052 0.000 0.179 72 N C 0.472 175.995 175.510 0.020 0.000 1.016 72 N CA 0.954 54.016 53.050 0.019 0.000 0.876 72 N CB 0.339 38.840 38.487 0.022 0.000 0.979 72 N HN 0.133 nan 8.380 nan 0.000 0.432 73 S N -1.860 113.856 115.700 0.026 0.000 2.643 73 S HA 0.439 4.940 4.470 0.052 0.000 0.270 73 S C -2.734 171.884 174.600 0.030 0.000 1.166 73 S CA -0.961 57.255 58.200 0.027 0.000 0.815 73 S CB 2.031 65.246 63.200 0.025 0.000 1.139 73 S HN -0.160 nan 8.310 nan 0.000 0.472 74 P HA 0.207 nan 4.420 nan 0.000 0.253 74 P C -0.169 177.146 177.300 0.025 0.000 1.260 74 P CA 0.204 63.323 63.100 0.032 0.000 0.800 74 P CB -0.188 31.543 31.700 0.052 0.000 1.162 75 E N 1.508 121.727 120.200 0.033 0.000 1.996 75 E HA 0.114 4.495 4.350 0.052 0.000 0.280 75 E C -0.355 176.280 176.600 0.059 0.000 1.092 75 E CA -0.664 55.761 56.400 0.043 0.000 0.862 75 E CB 0.154 29.879 29.700 0.042 0.000 1.066 75 E HN 0.042 nan 8.360 nan 0.000 0.396 76 N N 2.931 121.673 118.700 0.071 0.000 2.364 76 N HA 0.284 5.055 4.740 0.052 0.000 0.264 76 N C -0.788 174.810 175.510 0.148 0.000 1.263 76 N CA -0.467 52.648 53.050 0.108 0.000 0.959 76 N CB 0.469 39.029 38.487 0.122 0.000 1.204 76 N HN 0.354 nan 8.380 nan 0.000 0.550 77 L N 0.869 122.186 121.223 0.156 0.000 2.362 77 L HA 0.434 4.805 4.340 0.052 0.000 0.275 77 L C -1.785 175.145 176.870 0.099 0.000 0.998 77 L CA -0.692 54.237 54.840 0.149 0.000 0.820 77 L CB 0.895 43.071 42.059 0.196 0.000 1.270 77 L HN 0.428 nan 8.230 nan 0.000 0.415 78 Y N 6.270 126.449 120.300 -0.201 0.000 2.344 78 Y HA 0.603 5.178 4.550 0.042 0.000 0.328 78 Y C -1.901 173.630 175.900 -0.615 0.000 1.067 78 Y CA -1.581 56.216 58.100 -0.506 0.000 1.247 78 Y CB 0.984 38.936 38.460 -0.847 0.000 1.113 78 Y HN 0.503 nan 8.280 nan 0.000 0.465 79 L N 6.040 126.981 121.223 -0.469 0.000 2.362 79 L HA 0.542 4.913 4.340 0.052 0.000 0.271 79 L C -0.793 175.720 176.870 -0.596 0.000 1.002 79 L CA -0.976 53.526 54.840 -0.563 0.000 0.818 79 L CB 1.975 43.814 42.059 -0.366 0.000 1.298 79 L HN 0.329 nan 8.230 nan 0.000 0.420 80 F N 2.275 122.154 119.950 -0.119 0.000 2.389 80 F HA 0.379 4.942 4.527 0.061 0.000 0.337 80 F C 0.414 176.282 175.800 0.114 0.000 1.112 80 F CA -0.370 57.621 58.000 -0.015 0.000 1.192 80 F CB 0.624 39.603 39.000 -0.035 0.000 1.185 80 F HN 0.190 nan 8.300 nan 0.000 0.552 81 I N 2.585 123.321 120.570 0.276 0.000 2.337 81 I HA 0.188 4.389 4.170 0.052 0.000 0.285 81 I C 0.687 176.931 176.117 0.210 0.000 1.041 81 I CA 0.018 61.434 61.300 0.193 0.000 1.199 81 I CB 0.578 38.616 38.000 0.063 0.000 1.370 81 I HN 0.679 nan 8.210 nan 0.000 0.470 82 N N 3.086 121.934 118.700 0.245 0.000 2.166 82 N HA -0.113 4.658 4.740 0.052 0.000 0.186 82 N C 0.438 176.076 175.510 0.213 0.000 1.019 82 N CA 0.953 54.116 53.050 0.188 0.000 0.856 82 N CB 0.179 38.764 38.487 0.163 0.000 0.993 82 N HN 0.505 nan 8.380 nan 0.000 0.426 83 H N -1.552 117.581 119.070 0.105 0.000 3.029 83 H HA 0.126 4.712 4.556 0.051 0.000 0.358 83 H C -2.287 173.090 175.328 0.081 0.000 1.129 83 H CA -1.556 54.539 56.048 0.078 0.000 1.230 83 H CB 2.278 32.083 29.762 0.071 0.000 1.827 83 H HN -0.165 nan 8.280 nan 0.000 0.530 84 P HA -0.174 nan 4.420 nan 0.000 0.218 84 P C 1.247 178.558 177.300 0.018 0.000 1.146 84 P CA 1.738 64.731 63.100 -0.179 0.000 0.813 84 P CB 0.149 31.670 31.700 -0.298 0.000 0.778 85 S N -2.328 113.499 115.700 0.212 0.000 2.607 85 S HA 0.016 4.517 4.470 0.052 0.000 0.224 85 S C 1.527 176.362 174.600 0.391 0.000 0.969 85 S CA 0.336 58.725 58.200 0.315 0.000 0.927 85 S CB -0.958 62.467 63.200 0.376 0.000 0.772 85 S HN 0.069 nan 8.310 nan 0.000 0.533 86 N N 0.938 119.847 118.700 0.348 0.000 2.373 86 N HA 0.175 4.946 4.740 0.052 0.000 0.181 86 N C -0.230 175.543 175.510 0.438 0.000 1.082 86 N CA 0.268 53.534 53.050 0.361 0.000 0.885 86 N CB 0.555 39.260 38.487 0.364 0.000 0.977 86 N HN 0.308 nan 8.380 nan 0.000 0.462 87 V N 1.058 121.227 119.914 0.424 0.000 2.547 87 V HA 0.331 4.482 4.120 0.052 0.000 0.299 87 V C -0.616 175.870 176.094 0.654 0.000 1.040 87 V CA -0.610 61.954 62.300 0.441 0.000 0.913 87 V CB 1.692 33.666 31.823 0.252 0.000 0.992 87 V HN 0.140 nan 8.190 nan 0.000 0.449 88 H N 2.711 121.944 119.070 0.272 0.000 2.928 88 H HA 0.741 5.328 4.556 0.052 0.000 0.371 88 H C -1.170 174.103 175.328 -0.093 0.000 1.186 88 H CA -0.804 55.345 56.048 0.168 0.000 1.134 88 H CB 1.925 31.756 29.762 0.114 0.000 1.824 88 H HN 0.519 nan 8.280 nan 0.000 0.554 89 L N 2.305 123.354 121.223 -0.289 0.000 2.401 89 L HA 0.515 4.887 4.340 0.052 0.000 0.263 89 L C -1.616 175.089 176.870 -0.275 0.000 1.004 89 L CA -0.428 54.090 54.840 -0.537 0.000 0.881 89 L CB 0.492 41.774 42.059 -1.294 0.000 1.219 89 L HN 0.390 nan 8.230 nan 0.000 0.441 90 V N 3.789 123.623 119.914 -0.132 0.000 2.448 90 V HA 0.395 4.546 4.120 0.052 0.000 0.295 90 V C -0.513 175.533 176.094 -0.080 0.000 1.025 90 V CA -0.920 61.342 62.300 -0.064 0.000 0.859 90 V CB 1.606 33.443 31.823 0.022 0.000 0.988 90 V HN 0.718 nan 8.190 nan 0.000 0.431 91 D N 5.651 125.979 120.400 -0.119 0.000 2.971 91 D HA -0.206 4.466 4.640 0.052 0.000 0.212 91 D C 1.265 177.375 176.300 -0.317 0.000 1.243 91 D CA 0.809 54.711 54.000 -0.163 0.000 0.781 91 D CB -0.270 40.475 40.800 -0.092 0.000 0.894 91 D HN 0.791 nan 8.370 nan 0.000 0.392 92 R N -1.735 118.512 120.500 -0.421 0.000 4.010 92 R HA -0.274 4.097 4.340 0.052 0.000 0.409 92 R C 0.207 175.969 176.300 -0.897 0.000 1.120 92 R CA 1.399 57.054 56.100 -0.741 0.000 1.244 92 R CB -1.532 28.179 30.300 -0.981 0.000 1.799 92 R HN 0.520 nan 8.270 nan 0.000 0.559 93 Y N -0.202 119.809 120.300 -0.483 0.000 2.354 93 Y HA 0.382 4.960 4.550 0.046 0.000 0.322 93 Y C 0.623 176.341 175.900 -0.302 0.000 1.253 93 Y CA -1.001 56.885 58.100 -0.357 0.000 1.272 93 Y CB 0.894 39.184 38.460 -0.284 0.000 1.255 93 Y HN -0.064 nan 8.280 nan 0.000 0.500 94 L N 3.856 125.088 121.223 0.014 0.000 2.337 94 L HA 0.433 4.804 4.340 0.052 0.000 0.269 94 L C -1.026 175.916 176.870 0.120 0.000 1.018 94 L CA -0.023 54.811 54.840 -0.010 0.000 0.876 94 L CB 0.182 42.192 42.059 -0.081 0.000 1.236 94 L HN 0.449 nan 8.230 nan 0.000 0.436 95 I N 4.254 124.916 120.570 0.154 0.000 2.396 95 I HA 0.164 4.365 4.170 0.052 0.000 0.289 95 I C -0.062 176.253 176.117 0.331 0.000 1.056 95 I CA -0.075 61.366 61.300 0.236 0.000 1.365 95 I CB 0.405 38.522 38.000 0.194 0.000 1.407 95 I HN 0.579 nan 8.210 nan 0.000 0.509 96 H N 7.660 126.872 119.070 0.238 0.000 2.539 96 H HA 0.445 5.030 4.556 0.049 0.000 0.332 96 H C -0.773 174.675 175.328 0.201 0.000 1.031 96 H CA -1.161 55.039 56.048 0.253 0.000 1.206 96 H CB 0.936 30.906 29.762 0.346 0.000 1.446 96 H HN 0.592 nan 8.280 nan 0.000 0.496 97 R N 3.941 124.564 120.500 0.206 0.000 2.255 97 R HA 0.301 4.672 4.340 0.052 0.000 0.326 97 R C -0.669 175.586 176.300 -0.074 0.000 0.986 97 R CA -0.730 55.369 56.100 -0.003 0.000 0.847 97 R CB 1.217 31.519 30.300 0.003 0.000 1.111 97 R HN 0.371 nan 8.270 nan 0.000 0.452 98 T N 0.941 115.372 114.554 -0.204 0.000 2.810 98 T HA 0.010 4.391 4.350 0.052 0.000 0.277 98 T C 1.137 175.830 174.700 -0.012 0.000 0.973 98 T CA -0.723 61.312 62.100 -0.107 0.000 0.949 98 T CB 1.118 69.923 68.868 -0.105 0.000 1.075 98 T HN 0.687 nan 8.240 nan 0.000 0.537 99 E N 0.715 120.929 120.200 0.025 0.000 2.058 99 E HA -0.161 4.220 4.350 0.052 0.000 0.194 99 E C 1.407 177.977 176.600 -0.051 0.000 0.997 99 E CA 1.396 57.798 56.400 0.004 0.000 0.801 99 E CB -0.404 29.306 29.700 0.017 0.000 0.746 99 E HN 0.503 nan 8.360 nan 0.000 0.450 100 N N 0.943 119.601 118.700 -0.071 0.000 2.627 100 N HA -0.074 4.697 4.740 0.052 0.000 0.196 100 N C -0.355 174.917 175.510 -0.398 0.000 1.268 100 N CA 0.731 53.666 53.050 -0.191 0.000 0.904 100 N CB 0.043 38.461 38.487 -0.115 0.000 1.016 100 N HN 0.242 nan 8.380 nan 0.000 0.448 101 Q N -1.153 118.504 119.800 -0.238 0.000 2.489 101 Q HA -0.211 4.160 4.340 0.052 0.000 0.259 101 Q C -0.944 174.922 176.000 -0.224 0.000 0.934 101 Q CA 0.685 56.361 55.803 -0.211 0.000 1.131 101 Q CB -1.660 26.964 28.738 -0.190 0.000 1.472 101 Q HN 0.607 nan 8.270 nan 0.000 0.560 102 H N 0.092 119.139 119.070 -0.038 0.000 2.705 102 H HA 0.318 4.916 4.556 0.070 0.000 0.291 102 H C 0.084 175.377 175.328 -0.059 0.000 1.085 102 H CA -0.309 55.717 56.048 -0.038 0.000 1.357 102 H CB 0.801 30.548 29.762 -0.025 0.000 1.419 102 H HN -0.076 nan 8.280 nan 0.000 0.462 103 V N 5.165 125.114 119.914 0.058 0.000 2.488 103 V HA 0.086 4.237 4.120 0.052 0.000 0.277 103 V C 0.451 176.576 176.094 0.052 0.000 1.046 103 V CA -0.354 61.940 62.300 -0.009 0.000 0.986 103 V CB 1.468 33.197 31.823 -0.156 0.000 0.989 103 V HN 0.420 nan 8.190 nan 0.000 0.475 104 V N 4.156 124.178 119.914 0.179 0.000 2.540 104 V HA 0.738 4.889 4.120 0.052 0.000 0.302 104 V C 0.518 176.900 176.094 0.481 0.000 1.035 104 V CA -0.310 62.186 62.300 0.325 0.000 0.873 104 V CB 2.076 34.073 31.823 0.291 0.000 0.992 104 V HN 0.951 nan 8.190 nan 0.000 0.428 105 G N 5.034 114.199 108.800 0.609 0.000 2.343 105 G HA2 0.655 4.646 3.960 0.052 0.000 0.319 105 G HA3 0.655 4.646 3.960 0.052 0.000 0.319 105 G C -1.053 174.057 174.900 0.351 0.000 1.126 105 G CA -0.486 44.786 45.100 0.286 0.000 0.889 105 G HN 0.602 nan 8.290 nan 0.000 0.457 106 L N 2.771 124.155 121.223 0.268 0.000 2.294 106 L HA 0.325 4.696 4.340 0.052 0.000 0.283 106 L C -0.414 176.589 176.870 0.222 0.000 1.015 106 L CA -0.873 54.100 54.840 0.221 0.000 0.831 106 L CB 1.706 43.761 42.059 -0.007 0.000 1.217 106 L HN 0.529 nan 8.230 nan 0.000 0.420 107 W N 5.895 127.297 121.300 0.170 0.000 2.318 107 W HA 0.293 4.977 4.660 0.040 0.000 0.362 107 W C -0.649 175.854 176.519 -0.025 0.000 0.978 107 W CA -1.154 56.196 57.345 0.009 0.000 1.509 107 W CB 1.103 30.567 29.460 0.007 0.000 1.437 107 W HN 0.407 nan 8.180 nan 0.000 0.361 108 M N 4.443 123.876 119.600 -0.278 0.000 2.252 108 M HA 0.007 4.518 4.480 0.052 0.000 0.348 108 M C 0.525 176.744 176.300 -0.134 0.000 1.334 108 M CA 0.445 55.625 55.300 -0.199 0.000 1.071 108 M CB 0.034 32.435 32.600 -0.332 0.000 1.763 108 M HN 0.291 nan 8.290 nan 0.000 0.452 109 F N -0.289 119.608 119.950 -0.089 0.000 2.512 109 F HA 0.018 4.568 4.527 0.039 0.000 0.296 109 F C 1.141 176.943 175.800 0.003 0.000 1.110 109 F CA 0.554 58.585 58.000 0.051 0.000 1.446 109 F CB 0.040 39.095 39.000 0.092 0.000 1.092 109 F HN 0.438 nan 8.300 nan 0.000 0.554 110 D N 0.212 120.665 120.400 0.088 0.000 2.280 110 D HA 0.161 4.832 4.640 0.052 0.000 0.236 110 D C -2.013 174.226 176.300 -0.102 0.000 1.082 110 D CA -2.302 51.704 54.000 0.011 0.000 0.834 110 D CB 1.938 42.754 40.800 0.027 0.000 1.100 110 D HN -0.090 nan 8.370 nan 0.000 0.486 111 P HA -0.091 nan 4.420 nan 0.000 0.218 111 P C 0.796 178.006 177.300 -0.149 0.000 1.148 111 P CA 0.816 63.806 63.100 -0.183 0.000 0.822 111 P CB 0.414 32.031 31.700 -0.139 0.000 0.784 112 N N -0.959 117.684 118.700 -0.095 0.000 2.409 112 N HA -0.077 4.694 4.740 0.052 0.000 0.179 112 N C 1.177 176.645 175.510 -0.069 0.000 1.032 112 N CA 0.841 53.849 53.050 -0.071 0.000 0.898 112 N CB -0.530 37.931 38.487 -0.043 0.000 0.971 112 N HN 0.154 nan 8.380 nan 0.000 0.441 113 D N 0.589 120.937 120.400 -0.086 0.000 2.137 113 D HA -0.087 4.584 4.640 0.052 0.000 0.202 113 D C 1.888 178.106 176.300 -0.137 0.000 0.970 113 D CA 0.371 54.314 54.000 -0.094 0.000 0.837 113 D CB -0.012 40.728 40.800 -0.099 0.000 0.981 113 D HN 0.241 nan 8.370 nan 0.000 0.475 114 M N 1.236 120.721 119.600 -0.192 0.000 2.084 114 M HA -0.224 4.287 4.480 0.052 0.000 0.259 114 M C 2.280 178.509 176.300 -0.117 0.000 1.072 114 M CA 2.276 57.439 55.300 -0.228 0.000 1.107 114 M CB -0.158 32.243 32.600 -0.333 0.000 1.299 114 M HN 0.030 nan 8.290 nan 0.000 0.413 115 S N -0.141 115.495 115.700 -0.106 0.000 2.400 115 S HA -0.214 4.288 4.470 0.052 0.000 0.232 115 S C 2.028 176.650 174.600 0.037 0.000 1.025 115 S CA 1.476 59.665 58.200 -0.019 0.000 0.993 115 S CB -0.744 62.428 63.200 -0.047 0.000 0.808 115 S HN 0.615 nan 8.310 nan 0.000 0.478 116 R N 1.076 121.573 120.500 -0.005 0.000 2.061 116 R HA 0.117 4.488 4.340 0.052 0.000 0.230 116 R C 2.364 178.676 176.300 0.019 0.000 1.140 116 R CA 1.668 57.771 56.100 0.005 0.000 0.940 116 R CB -0.482 29.814 30.300 -0.007 0.000 0.839 116 R HN 0.491 nan 8.270 nan 0.000 0.429 117 I N 0.640 121.217 120.570 0.012 0.000 2.335 117 I HA -0.289 3.912 4.170 0.052 0.000 0.251 117 I C 2.190 178.341 176.117 0.057 0.000 1.129 117 I CA 1.044 62.364 61.300 0.032 0.000 1.402 117 I CB -0.351 37.645 38.000 -0.007 0.000 1.069 117 I HN 0.222 nan 8.210 nan 0.000 0.424 118 F N 2.614 122.514 119.950 -0.083 0.000 2.069 118 F HA -0.258 4.299 4.527 0.050 0.000 0.298 118 F C 2.355 178.125 175.800 -0.049 0.000 1.113 118 F CA 1.757 59.714 58.000 -0.072 0.000 1.214 118 F CB -0.588 38.358 39.000 -0.092 0.000 0.978 118 F HN 0.096 nan 8.300 nan 0.000 0.474 119 N N 0.920 119.556 118.700 -0.107 0.000 2.060 119 N HA -0.241 4.530 4.740 0.052 0.000 0.195 119 N C 1.874 177.272 175.510 -0.187 0.000 1.028 119 N CA 2.077 55.019 53.050 -0.180 0.000 0.861 119 N CB -0.767 37.686 38.487 -0.057 0.000 1.029 119 N HN 0.305 nan 8.380 nan 0.000 0.428 120 I N 0.467 120.975 120.570 -0.104 0.000 2.179 120 I HA -0.169 4.032 4.170 0.052 0.000 0.242 120 I C 1.154 177.210 176.117 -0.102 0.000 1.088 120 I CA 0.974 62.232 61.300 -0.070 0.000 1.357 120 I CB -0.207 37.788 38.000 -0.008 0.000 1.051 120 I HN -0.100 nan 8.210 nan 0.000 0.409 121 V N 0.353 120.190 119.914 -0.129 0.000 3.023 121 V HA 0.282 4.433 4.120 0.052 0.000 0.384 121 V C 0.192 176.136 176.094 -0.250 0.000 1.289 121 V CA -0.130 62.098 62.300 -0.120 0.000 1.383 121 V CB -1.032 30.781 31.823 -0.016 0.000 1.388 121 V HN 0.457 nan 8.190 nan 0.000 0.551 122 K N 0.515 120.710 120.400 -0.341 0.000 2.359 122 K HA 0.047 4.398 4.320 0.052 0.000 0.172 122 K C 0.355 176.690 176.600 -0.442 0.000 1.788 122 K CA 0.120 56.121 56.287 -0.477 0.000 0.612 122 K CB -0.190 31.756 32.500 -0.924 0.000 1.379 122 K HN 0.339 nan 8.250 nan 0.000 0.329 123 E N -0.134 119.911 120.200 -0.258 0.000 2.993 123 E HA 0.159 4.540 4.350 0.052 0.000 0.408 123 E C 0.709 177.225 176.600 -0.141 0.000 0.684 123 E CA 0.374 56.666 56.400 -0.179 0.000 2.506 123 E CB -0.360 29.270 29.700 -0.116 0.000 1.463 123 E HN 0.253 nan 8.360 nan 0.000 0.530 124 S N -1.696 113.948 115.700 -0.093 0.000 3.986 124 S HA 0.663 5.164 4.470 0.052 0.000 0.228 124 S C -1.323 173.248 174.600 -0.049 0.000 1.044 124 S CA -0.630 57.533 58.200 -0.062 0.000 1.556 124 S CB 0.127 63.301 63.200 -0.043 0.000 1.056 124 S HN 0.146 nan 8.310 nan 0.000 0.715 125 L N 1.188 122.393 121.223 -0.031 0.000 2.409 125 L HA 0.679 5.050 4.340 0.052 0.000 0.262 125 L C -1.597 175.264 176.870 -0.015 0.000 0.992 125 L CA -0.541 54.287 54.840 -0.021 0.000 0.817 125 L CB 1.996 44.048 42.059 -0.013 0.000 1.350 125 L HN 0.541 nan 8.230 nan 0.000 0.411 126 L N 3.354 124.571 121.223 -0.010 0.000 2.282 126 L HA 0.672 5.043 4.340 0.052 0.000 0.288 126 L C -0.250 176.618 176.870 -0.003 0.000 1.033 126 L CA 0.049 54.885 54.840 -0.007 0.000 0.807 126 L CB 1.043 43.099 42.059 -0.006 0.000 1.209 126 L HN 0.701 nan 8.230 nan 0.000 0.423 127 R N 0.000 120.498 120.500 -0.003 0.000 2.786 127 R HA 0.000 4.371 4.340 0.052 0.000 0.208 127 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 127 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535