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 2nnn_1_D DATA FIRST_RESID 8 DATA SEQUENCE RLDDQIGFIL RQANQRYAAL FANGIGNGLT PTQWAALVRL GETGPCPQNQ DATA SEQUENCE LGRLTAXDAA TIKGVVERLD KRGLIQRSAD PDDGRRLLVS LSPAGRAELE DATA SEQUENCE AGLAAAREIN RQALAPLSLQ EQETLRGLLA RLI 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.313 176.300 0.022 0.000 0.893 8 R CA 0.000 56.109 56.100 0.014 0.000 0.921 8 R CB 0.000 30.317 30.300 0.027 0.000 0.687 9 L N 0.576 121.792 121.223 -0.012 0.000 2.127 9 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 9 L C 1.394 178.355 176.870 0.151 0.000 1.089 9 L CA 2.719 57.533 54.840 -0.043 0.000 0.757 9 L CB 0.025 41.925 42.059 -0.264 0.000 0.899 9 L HN 0.859 nan 8.230 nan 0.000 0.434 10 D N -0.510 120.014 120.400 0.207 0.000 2.350 10 D HA -0.132 4.508 4.640 -0.000 0.000 0.216 10 D C 0.700 177.116 176.300 0.194 0.000 0.968 10 D CA 0.997 55.195 54.000 0.330 0.000 0.894 10 D CB 0.079 41.007 40.800 0.213 0.000 0.909 10 D HN 0.500 nan 8.370 nan 0.000 0.520 11 D N 0.280 120.760 120.400 0.134 0.000 2.369 11 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 11 D C 0.605 176.956 176.300 0.085 0.000 1.077 11 D CA 0.181 54.233 54.000 0.085 0.000 0.842 11 D CB 0.349 41.181 40.800 0.054 0.000 0.947 11 D HN 0.111 nan 8.370 nan 0.000 0.509 12 Q N 0.852 120.725 119.800 0.123 0.000 2.304 12 Q HA 0.130 4.470 4.340 -0.000 0.000 0.260 12 Q C 1.375 177.442 176.000 0.112 0.000 0.965 12 Q CA -0.131 55.736 55.803 0.106 0.000 0.898 12 Q CB 2.265 31.070 28.738 0.112 0.000 1.196 12 Q HN 0.218 nan 8.270 nan 0.000 0.402 13 I N 2.545 123.156 120.570 0.068 0.000 2.208 13 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 13 I C 1.783 177.933 176.117 0.056 0.000 1.097 13 I CA 1.850 63.179 61.300 0.048 0.000 1.363 13 I CB -0.144 37.873 38.000 0.028 0.000 1.051 13 I HN 0.831 nan 8.210 nan 0.000 0.413 14 G N 0.365 109.211 108.800 0.077 0.000 2.459 14 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 14 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 14 G C 1.552 176.537 174.900 0.141 0.000 1.183 14 G CA 0.938 46.091 45.100 0.088 0.000 0.776 14 G HN 0.439 nan 8.290 nan 0.000 0.552 15 F N 1.565 121.517 119.950 0.004 0.000 2.126 15 F HA -0.016 4.511 4.527 0.000 0.000 0.299 15 F C 2.510 178.315 175.800 0.008 0.000 1.096 15 F CA 0.867 58.870 58.000 0.006 0.000 1.255 15 F CB -0.387 38.617 39.000 0.005 0.000 0.997 15 F HN 0.120 nan 8.300 nan 0.000 0.479 16 I N -0.507 120.021 120.570 -0.071 0.000 2.226 16 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 16 I C 2.449 178.494 176.117 -0.120 0.000 1.100 16 I CA 1.174 62.378 61.300 -0.159 0.000 1.374 16 I CB -0.514 37.452 38.000 -0.057 0.000 1.057 16 I HN 0.143 nan 8.210 nan 0.000 0.413 17 L N 0.191 121.384 121.223 -0.049 0.000 2.017 17 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 17 L C 2.790 179.637 176.870 -0.038 0.000 1.073 17 L CA 1.374 56.194 54.840 -0.034 0.000 0.745 17 L CB -0.499 41.555 42.059 -0.008 0.000 0.894 17 L HN 0.193 nan 8.230 nan 0.000 0.432 18 R N -0.174 120.310 120.500 -0.025 0.000 2.091 18 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 18 R C 2.291 178.562 176.300 -0.048 0.000 1.136 18 R CA 1.664 57.760 56.100 -0.008 0.000 0.959 18 R CB -0.126 30.206 30.300 0.053 0.000 0.856 18 R HN 0.418 nan 8.270 nan 0.000 0.437 19 Q N -0.403 119.308 119.800 -0.147 0.000 2.050 19 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 19 Q C 2.195 178.143 176.000 -0.088 0.000 0.980 19 Q CA 1.641 57.341 55.803 -0.172 0.000 0.840 19 Q CB -0.134 28.390 28.738 -0.357 0.000 0.898 19 Q HN 0.478 nan 8.270 nan 0.000 0.424 20 A N 1.464 124.238 122.820 -0.076 0.000 1.908 20 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 20 A C 1.824 179.427 177.584 0.031 0.000 1.181 20 A CA 1.550 53.575 52.037 -0.021 0.000 0.627 20 A CB -0.608 18.377 19.000 -0.025 0.000 0.818 20 A HN 0.336 nan 8.150 nan 0.000 0.445 21 N N -0.422 118.287 118.700 0.016 0.000 2.084 21 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 21 N C 1.982 177.542 175.510 0.082 0.000 1.030 21 N CA 1.677 54.757 53.050 0.050 0.000 0.849 21 N CB -0.301 38.194 38.487 0.013 0.000 1.012 21 N HN 0.660 nan 8.380 nan 0.000 0.423 22 Q N 0.498 120.321 119.800 0.039 0.000 2.124 22 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 22 Q C 2.177 178.201 176.000 0.040 0.000 0.977 22 Q CA 1.125 56.949 55.803 0.036 0.000 0.850 22 Q CB -0.098 28.648 28.738 0.014 0.000 0.901 22 Q HN 0.316 nan 8.270 nan 0.000 0.429 23 R N -0.295 120.227 120.500 0.037 0.000 2.075 23 R HA -0.204 4.136 4.340 -0.000 0.000 0.232 23 R C 2.065 178.397 176.300 0.052 0.000 1.126 23 R CA 1.270 57.389 56.100 0.031 0.000 0.963 23 R CB -0.310 30.002 30.300 0.020 0.000 0.858 23 R HN 0.287 nan 8.270 nan 0.000 0.435 24 Y N 0.772 121.076 120.300 0.007 0.000 2.114 24 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 24 Y C 2.247 178.182 175.900 0.058 0.000 1.143 24 Y CA 1.847 59.965 58.100 0.030 0.000 1.135 24 Y CB -0.542 37.927 38.460 0.014 0.000 0.980 24 Y HN 0.220 nan 8.280 nan 0.000 0.499 25 A N 0.577 123.479 122.820 0.136 0.000 1.903 25 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 25 A C 2.392 179.986 177.584 0.017 0.000 1.191 25 A CA 2.663 54.740 52.037 0.067 0.000 0.638 25 A CB -1.647 17.395 19.000 0.070 0.000 0.823 25 A HN 0.652 nan 8.150 nan 0.000 0.451 26 A N -0.865 121.951 122.820 -0.006 0.000 1.929 26 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 26 A C 2.165 179.711 177.584 -0.063 0.000 1.176 26 A CA 1.319 53.343 52.037 -0.021 0.000 0.628 26 A CB -0.517 18.474 19.000 -0.015 0.000 0.816 26 A HN 0.468 nan 8.150 nan 0.000 0.444 27 L N -2.145 119.011 121.223 -0.112 0.000 2.083 27 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 27 L C 2.430 179.174 176.870 -0.210 0.000 1.083 27 L CA 1.441 56.184 54.840 -0.162 0.000 0.752 27 L CB -0.511 41.435 42.059 -0.188 0.000 0.899 27 L HN 0.481 nan 8.230 nan 0.000 0.433 28 F N 0.687 120.382 119.950 -0.425 0.000 2.102 28 F HA -0.238 4.289 4.527 0.000 0.000 0.298 28 F C 2.480 178.139 175.800 -0.235 0.000 1.105 28 F CA 1.418 59.183 58.000 -0.391 0.000 1.239 28 F CB -0.204 38.545 39.000 -0.418 0.000 0.991 28 F HN -0.003 nan 8.300 nan 0.000 0.474 29 A N 0.160 123.005 122.820 0.041 0.000 1.933 29 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 29 A C 2.082 179.607 177.584 -0.098 0.000 1.175 29 A CA 1.867 53.906 52.037 0.003 0.000 0.628 29 A CB -0.912 18.112 19.000 0.040 0.000 0.814 29 A HN 0.537 nan 8.150 nan 0.000 0.444 30 N N -0.506 118.127 118.700 -0.113 0.000 2.270 30 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 30 N C 1.640 177.049 175.510 -0.169 0.000 1.016 30 N CA 1.328 54.306 53.050 -0.120 0.000 0.870 30 N CB -0.121 38.309 38.487 -0.096 0.000 0.979 30 N HN 0.509 nan 8.380 nan 0.000 0.431 31 G N 0.015 108.666 108.800 -0.248 0.000 2.921 31 G HA2 0.009 3.969 3.960 -0.000 0.000 0.213 31 G HA3 0.009 3.969 3.960 -0.000 0.000 0.213 31 G C 1.435 176.104 174.900 -0.386 0.000 1.143 31 G CA -0.199 44.732 45.100 -0.281 0.000 0.764 31 G HN 0.093 nan 8.290 nan 0.000 0.542 32 I N 1.111 121.355 120.570 -0.543 0.000 2.286 32 I HA 0.175 4.345 4.170 -0.000 0.000 0.245 32 I C 2.274 178.143 176.117 -0.414 0.000 1.104 32 I CA 1.791 62.672 61.300 -0.699 0.000 1.397 32 I CB -0.008 37.301 38.000 -1.152 0.000 1.072 32 I HN 0.323 nan 8.210 nan 0.000 0.417 33 G N 0.315 108.951 108.800 -0.274 0.000 2.199 33 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 33 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 33 G C 0.690 175.520 174.900 -0.117 0.000 0.982 33 G CA 0.709 45.707 45.100 -0.169 0.000 0.632 33 G HN 0.607 nan 8.290 nan 0.000 0.529 34 N N -0.359 118.266 118.700 -0.124 0.000 2.171 34 N HA 0.435 5.175 4.740 -0.000 0.000 0.212 34 N C 1.620 177.133 175.510 0.006 0.000 1.184 34 N CA 1.054 54.079 53.050 -0.041 0.000 0.888 34 N CB 0.155 38.637 38.487 -0.009 0.000 1.038 34 N HN 1.563 nan 8.380 nan 0.000 0.517 35 G N 0.191 108.987 108.800 -0.007 0.000 2.205 35 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 35 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 35 G C -0.261 174.692 174.900 0.088 0.000 0.980 35 G CA 0.442 45.561 45.100 0.032 0.000 0.632 35 G HN 0.328 nan 8.290 nan 0.000 0.533 36 L N 2.154 123.460 121.223 0.139 0.000 2.397 36 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 36 L C 1.582 178.648 176.870 0.326 0.000 1.148 36 L CA 0.038 55.019 54.840 0.235 0.000 0.825 36 L CB 0.793 43.055 42.059 0.338 0.000 1.117 36 L HN 0.396 nan 8.230 nan 0.000 0.456 37 T N -0.540 114.145 114.554 0.217 0.000 2.868 37 T HA 0.171 4.521 4.350 -0.000 0.000 0.292 37 T C -1.842 172.841 174.700 -0.029 0.000 1.028 37 T CA -1.633 60.541 62.100 0.123 0.000 1.059 37 T CB 0.990 69.892 68.868 0.056 0.000 0.991 37 T HN 0.362 nan 8.240 nan 0.000 0.531 38 P HA -0.172 nan 4.420 nan 0.000 0.216 38 P C 1.844 179.054 177.300 -0.151 0.000 1.154 38 P CA 1.790 64.466 63.100 -0.707 0.000 0.865 38 P CB -0.363 31.027 31.700 -0.516 0.000 0.789 39 T N -3.631 110.883 114.554 -0.066 0.000 2.857 39 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 39 T C 1.913 176.635 174.700 0.036 0.000 1.048 39 T CA 0.827 62.920 62.100 -0.011 0.000 1.139 39 T CB -0.993 67.867 68.868 -0.013 0.000 0.874 39 T HN 0.155 nan 8.240 nan 0.000 0.455 40 Q N -0.362 119.483 119.800 0.074 0.000 2.061 40 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 40 Q C 2.028 178.134 176.000 0.178 0.000 0.984 40 Q CA 1.631 57.502 55.803 0.115 0.000 0.846 40 Q CB -0.281 28.542 28.738 0.142 0.000 0.902 40 Q HN 0.729 nan 8.270 nan 0.000 0.421 41 W N 0.729 122.064 121.300 0.059 0.000 2.358 41 W HA -0.196 4.464 4.660 -0.000 0.000 0.303 41 W C 2.035 178.594 176.519 0.066 0.000 1.208 41 W CA 1.464 58.882 57.345 0.122 0.000 1.274 41 W CB -0.143 29.502 29.460 0.307 0.000 1.138 41 W HN 0.189 nan 8.180 nan 0.000 0.515 42 A N 1.219 124.067 122.820 0.046 0.000 1.883 42 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 42 A C 2.159 179.668 177.584 -0.126 0.000 1.186 42 A CA 2.982 54.978 52.037 -0.068 0.000 0.624 42 A CB -1.436 17.555 19.000 -0.015 0.000 0.822 42 A HN 0.353 nan 8.150 nan 0.000 0.444 43 A N -0.867 121.907 122.820 -0.076 0.000 1.908 43 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 43 A C 2.167 179.678 177.584 -0.122 0.000 1.181 43 A CA 1.821 53.813 52.037 -0.075 0.000 0.627 43 A CB -0.624 18.357 19.000 -0.033 0.000 0.818 43 A HN 0.567 nan 8.150 nan 0.000 0.445 44 L N -0.272 120.850 121.223 -0.168 0.000 2.027 44 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 44 L C 2.504 179.172 176.870 -0.337 0.000 1.074 44 L CA 1.703 56.407 54.840 -0.227 0.000 0.745 44 L CB -0.403 41.511 42.059 -0.241 0.000 0.898 44 L HN 0.186 nan 8.230 nan 0.000 0.433 45 V N -0.405 119.197 119.914 -0.520 0.000 2.287 45 V HA -0.322 3.797 4.120 -0.000 0.000 0.248 45 V C 2.749 178.704 176.094 -0.232 0.000 1.053 45 V CA 2.064 64.091 62.300 -0.455 0.000 1.027 45 V CB -0.730 30.793 31.823 -0.500 0.000 0.646 45 V HN 0.451 nan 8.190 nan 0.000 0.447 46 R N 0.220 120.613 120.500 -0.179 0.000 2.081 46 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 46 R C 2.084 178.329 176.300 -0.091 0.000 1.131 46 R CA 1.636 57.671 56.100 -0.110 0.000 0.960 46 R CB -0.781 29.468 30.300 -0.084 0.000 0.856 46 R HN 0.498 nan 8.270 nan 0.000 0.436 47 L N -0.709 120.457 121.223 -0.096 0.000 2.079 47 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 47 L C 2.374 179.200 176.870 -0.072 0.000 1.081 47 L CA 1.513 56.309 54.840 -0.073 0.000 0.752 47 L CB -0.899 41.120 42.059 -0.067 0.000 0.896 47 L HN 0.477 nan 8.230 nan 0.000 0.433 48 G N -0.411 108.330 108.800 -0.098 0.000 2.450 48 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 48 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 48 G C 1.448 176.310 174.900 -0.063 0.000 1.130 48 G CA 0.644 45.694 45.100 -0.084 0.000 0.760 48 G HN 0.454 nan 8.290 nan 0.000 0.557 49 E N -0.384 119.777 120.200 -0.066 0.000 2.122 49 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 49 E C 2.682 179.260 176.600 -0.037 0.000 0.977 49 E CA 1.316 57.688 56.400 -0.047 0.000 0.820 49 E CB 0.018 29.689 29.700 -0.048 0.000 0.770 49 E HN 0.560 nan 8.360 nan 0.000 0.462 50 T N -2.166 112.365 114.554 -0.040 0.000 3.022 50 T HA 0.353 4.703 4.350 -0.000 0.000 0.250 50 T C 1.111 175.795 174.700 -0.027 0.000 1.060 50 T CA 0.196 62.277 62.100 -0.031 0.000 1.013 50 T CB 0.420 69.269 68.868 -0.031 0.000 0.982 50 T HN 0.265 nan 8.240 nan 0.000 0.508 51 G N 2.678 111.460 108.800 -0.030 0.000 2.645 51 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.246 51 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.246 51 G C -2.687 172.199 174.900 -0.024 0.000 1.322 51 G CA -0.551 44.534 45.100 -0.025 0.000 0.898 51 G HN 0.520 nan 8.290 nan 0.000 0.573 52 P HA 0.371 nan 4.420 nan 0.000 0.262 52 P C -0.122 177.168 177.300 -0.017 0.000 1.182 52 P CA 0.409 63.499 63.100 -0.017 0.000 0.761 52 P CB 0.805 32.497 31.700 -0.013 0.000 0.795 53 C N 5.237 124.527 119.300 -0.017 0.000 2.891 53 C HA 0.444 4.904 4.460 -0.000 0.000 0.342 53 C C -2.672 172.309 174.990 -0.015 0.000 1.126 53 C CA -1.862 57.146 59.018 -0.017 0.000 1.322 53 C CB 1.819 29.546 27.740 -0.022 0.000 1.763 53 C HN 0.428 nan 8.230 nan 0.000 0.491 54 P HA 0.078 nan 4.420 nan 0.000 0.265 54 P C 0.361 177.654 177.300 -0.012 0.000 1.193 54 P CA 0.620 63.713 63.100 -0.011 0.000 0.765 54 P CB 0.462 32.156 31.700 -0.010 0.000 0.823 55 Q N 3.014 122.808 119.800 -0.010 0.000 2.112 55 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 55 Q C 1.220 177.213 176.000 -0.011 0.000 0.987 55 Q CA 1.861 57.657 55.803 -0.010 0.000 0.858 55 Q CB -0.148 28.586 28.738 -0.008 0.000 0.905 55 Q HN 0.380 nan 8.270 nan 0.000 0.420 56 N N 0.142 118.836 118.700 -0.010 0.000 2.188 56 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 56 N C 1.599 177.102 175.510 -0.011 0.000 1.018 56 N CA 1.356 54.400 53.050 -0.009 0.000 0.858 56 N CB -0.334 38.149 38.487 -0.008 0.000 0.989 56 N HN 0.312 nan 8.380 nan 0.000 0.426 57 Q N 0.725 120.518 119.800 -0.012 0.000 2.061 57 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 57 Q C 1.969 177.959 176.000 -0.017 0.000 0.984 57 Q CA 1.199 56.994 55.803 -0.014 0.000 0.846 57 Q CB -0.397 28.332 28.738 -0.014 0.000 0.902 57 Q HN 0.318 nan 8.270 nan 0.000 0.421 58 L N 0.036 121.248 121.223 -0.019 0.000 2.046 58 L HA 0.009 4.348 4.340 -0.000 0.000 0.208 58 L C 2.067 178.923 176.870 -0.023 0.000 1.077 58 L CA 2.472 57.297 54.840 -0.024 0.000 0.747 58 L CB -1.136 40.908 42.059 -0.025 0.000 0.896 58 L HN 0.318 nan 8.230 nan 0.000 0.432 59 G N -0.660 108.129 108.800 -0.018 0.000 2.446 59 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 59 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 59 G C 1.751 176.640 174.900 -0.018 0.000 1.168 59 G CA 0.846 45.936 45.100 -0.017 0.000 0.771 59 G HN 0.411 nan 8.290 nan 0.000 0.551 60 R N -0.254 120.236 120.500 -0.016 0.000 2.096 60 R HA 0.067 4.407 4.340 -0.000 0.000 0.235 60 R C 2.542 178.831 176.300 -0.019 0.000 1.127 60 R CA 0.871 56.961 56.100 -0.016 0.000 0.968 60 R CB -0.427 29.864 30.300 -0.014 0.000 0.861 60 R HN 0.338 nan 8.270 nan 0.000 0.440 61 L N 0.288 121.498 121.223 -0.021 0.000 2.465 61 L HA -0.046 4.294 4.340 -0.000 0.000 0.224 61 L C 1.423 178.276 176.870 -0.029 0.000 1.145 61 L CA 1.023 55.848 54.840 -0.025 0.000 0.834 61 L CB -0.119 41.923 42.059 -0.027 0.000 0.944 61 L HN 0.307 nan 8.230 nan 0.000 0.451 62 T N -3.640 110.896 114.554 -0.029 0.000 3.200 62 T HA 0.635 4.985 4.350 -0.000 0.000 0.284 62 T C 0.634 175.317 174.700 -0.029 0.000 1.009 62 T CA 0.117 62.198 62.100 -0.032 0.000 0.907 62 T CB 0.367 69.214 68.868 -0.035 0.000 1.120 62 T HN 0.250 nan 8.240 nan 0.000 0.534 66 A N 0.573 123.390 122.820 -0.005 0.000 1.884 66 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 66 A C 2.234 179.816 177.584 -0.003 0.000 1.197 66 A CA 3.904 55.938 52.037 -0.004 0.000 0.637 66 A CB -1.455 17.543 19.000 -0.004 0.000 0.827 66 A HN 1.113 nan 8.150 nan 0.000 0.450 67 A N -1.405 121.414 122.820 -0.002 0.000 1.877 67 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 67 A C 2.327 179.912 177.584 0.000 0.000 1.186 67 A CA 2.353 54.390 52.037 -0.000 0.000 0.620 67 A CB -1.304 17.696 19.000 0.000 0.000 0.822 67 A HN 0.490 nan 8.150 nan 0.000 0.443 68 T N -0.076 114.478 114.554 -0.001 0.000 2.777 68 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 68 T C 1.815 176.515 174.700 -0.001 0.000 1.040 68 T CA 1.471 63.571 62.100 -0.000 0.000 1.141 68 T CB -0.303 68.564 68.868 -0.002 0.000 0.868 68 T HN 0.332 nan 8.240 nan 0.000 0.444 69 I N 1.336 121.904 120.570 -0.003 0.000 2.315 69 I HA -0.013 4.157 4.170 -0.000 0.000 0.248 69 I C 2.297 178.413 176.117 -0.001 0.000 1.117 69 I CA 1.251 62.548 61.300 -0.004 0.000 1.404 69 I CB -0.368 37.627 38.000 -0.008 0.000 1.071 69 I HN 0.062 nan 8.210 nan 0.000 0.419 70 K N 0.240 120.639 120.400 -0.001 0.000 2.044 70 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 70 K C 2.131 178.733 176.600 0.004 0.000 1.049 70 K CA 1.717 58.004 56.287 0.001 0.000 0.927 70 K CB -0.768 31.732 32.500 0.001 0.000 0.713 70 K HN 0.468 nan 8.250 nan 0.000 0.443 71 G N 0.869 109.672 108.800 0.005 0.000 2.459 71 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 71 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 71 G C 1.495 176.402 174.900 0.012 0.000 1.183 71 G CA 1.144 46.249 45.100 0.009 0.000 0.776 71 G HN 0.353 nan 8.290 nan 0.000 0.552 72 V N -0.005 119.916 119.914 0.012 0.000 2.453 72 V HA -0.086 4.034 4.120 -0.000 0.000 0.247 72 V C 2.707 178.811 176.094 0.017 0.000 1.048 72 V CA 2.023 64.334 62.300 0.018 0.000 1.049 72 V CB -0.365 31.469 31.823 0.018 0.000 0.672 72 V HN 0.150 nan 8.190 nan 0.000 0.457 73 V N 0.615 120.535 119.914 0.009 0.000 2.343 73 V HA -0.236 3.883 4.120 -0.000 0.000 0.247 73 V C 2.699 178.800 176.094 0.011 0.000 1.051 73 V CA 2.589 64.893 62.300 0.007 0.000 1.036 73 V CB -0.802 31.022 31.823 0.001 0.000 0.654 73 V HN 0.639 nan 8.190 nan 0.000 0.451 74 E N -0.387 119.819 120.200 0.011 0.000 2.110 74 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 74 E C 2.457 179.068 176.600 0.017 0.000 0.988 74 E CA 1.027 57.434 56.400 0.012 0.000 0.804 74 E CB -0.078 29.629 29.700 0.011 0.000 0.745 74 E HN 0.427 nan 8.360 nan 0.000 0.458 75 R N 0.036 120.549 120.500 0.022 0.000 2.075 75 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 75 R C 2.082 178.402 176.300 0.034 0.000 1.126 75 R CA 0.733 56.850 56.100 0.029 0.000 0.963 75 R CB -0.276 30.045 30.300 0.035 0.000 0.858 75 R HN 0.076 nan 8.270 nan 0.000 0.435 76 L N 0.761 122.005 121.223 0.034 0.000 2.046 76 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 76 L C 1.813 178.700 176.870 0.028 0.000 1.077 76 L CA 1.865 56.727 54.840 0.036 0.000 0.747 76 L CB -0.897 41.180 42.059 0.029 0.000 0.896 76 L HN 0.188 nan 8.230 nan 0.000 0.432 77 D N -0.353 120.059 120.400 0.020 0.000 2.084 77 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 77 D C 2.203 178.513 176.300 0.018 0.000 0.990 77 D CA 1.112 55.121 54.000 0.016 0.000 0.826 77 D CB -0.049 40.758 40.800 0.012 0.000 0.971 77 D HN 0.058 nan 8.370 nan 0.000 0.453 78 K N 0.570 120.982 120.400 0.019 0.000 2.160 78 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 78 K C 1.712 178.325 176.600 0.022 0.000 1.047 78 K CA 1.056 57.354 56.287 0.019 0.000 0.930 78 K CB -0.089 32.423 32.500 0.020 0.000 0.720 78 K HN 0.190 nan 8.250 nan 0.000 0.450 79 R N -1.206 119.311 120.500 0.028 0.000 2.317 79 R HA 0.055 4.395 4.340 -0.000 0.000 0.208 79 R C 0.989 177.306 176.300 0.030 0.000 0.914 79 R CA 0.523 56.642 56.100 0.032 0.000 1.060 79 R CB 0.279 30.606 30.300 0.044 0.000 1.015 79 R HN 0.447 nan 8.270 nan 0.000 0.498 80 G N 0.987 109.801 108.800 0.024 0.000 2.136 80 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 80 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 80 G C 0.526 175.439 174.900 0.021 0.000 0.989 80 G CA -0.012 45.100 45.100 0.021 0.000 0.682 80 G HN 0.291 nan 8.290 nan 0.000 0.522 81 L N -0.621 120.617 121.223 0.025 0.000 2.554 81 L HA 0.430 4.770 4.340 -0.000 0.000 0.225 81 L C 1.178 178.055 176.870 0.012 0.000 1.104 81 L CA 0.389 55.244 54.840 0.025 0.000 0.866 81 L CB -0.000 42.083 42.059 0.040 0.000 1.047 81 L HN 0.499 nan 8.230 nan 0.000 0.468 82 I N -2.607 117.968 120.570 0.009 0.000 2.828 82 I HA 0.468 4.638 4.170 -0.000 0.000 0.302 82 I C -0.682 175.437 176.117 0.002 0.000 1.101 82 I CA -0.663 60.638 61.300 0.002 0.000 1.031 82 I CB 1.823 39.823 38.000 -0.001 0.000 1.231 82 I HN -0.014 nan 8.210 nan 0.000 0.427 83 Q N 3.295 123.094 119.800 -0.002 0.000 2.394 83 Q HA 0.687 5.027 4.340 -0.000 0.000 0.273 83 Q C -1.439 174.559 176.000 -0.003 0.000 1.089 83 Q CA -0.979 54.823 55.803 -0.001 0.000 0.812 83 Q CB 2.490 31.228 28.738 -0.001 0.000 1.353 83 Q HN 0.769 nan 8.270 nan 0.000 0.438 84 R N 0.882 121.381 120.500 -0.002 0.000 2.532 84 R HA 0.673 5.013 4.340 -0.000 0.000 0.295 84 R C -0.817 175.482 176.300 -0.003 0.000 0.968 84 R CA -0.441 55.657 56.100 -0.003 0.000 0.916 84 R CB 1.991 32.290 30.300 -0.002 0.000 1.124 84 R HN 0.918 nan 8.270 nan 0.000 0.463 85 S N 0.248 115.946 115.700 -0.004 0.000 2.550 85 S HA 0.622 5.092 4.470 -0.000 0.000 0.270 85 S C -0.748 173.849 174.600 -0.004 0.000 1.145 85 S CA -1.098 57.100 58.200 -0.003 0.000 0.852 85 S CB 1.738 64.936 63.200 -0.003 0.000 1.119 85 S HN 0.717 nan 8.310 nan 0.000 0.465 86 A N 1.707 124.525 122.820 -0.003 0.000 2.520 86 A HA 0.345 4.665 4.320 -0.000 0.000 0.245 86 A C 0.279 177.861 177.584 -0.004 0.000 1.072 86 A CA 0.030 52.065 52.037 -0.003 0.000 0.761 86 A CB -0.337 18.662 19.000 -0.002 0.000 1.004 86 A HN 0.828 nan 8.150 nan 0.000 0.499 87 D N 3.529 123.927 120.400 -0.004 0.000 2.401 87 D HA 0.122 4.762 4.640 -0.000 0.000 0.254 87 D C -1.260 175.037 176.300 -0.004 0.000 1.192 87 D CA -1.570 52.427 54.000 -0.005 0.000 0.885 87 D CB 1.007 41.804 40.800 -0.005 0.000 1.147 87 D HN 0.241 nan 8.370 nan 0.000 0.478 88 P HA -0.054 nan 4.420 nan 0.000 0.226 88 P C 0.290 177.588 177.300 -0.004 0.000 1.153 88 P CA 0.760 63.858 63.100 -0.004 0.000 0.777 88 P CB 0.503 32.200 31.700 -0.004 0.000 0.794 89 D N -1.214 119.183 120.400 -0.004 0.000 2.355 89 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 89 D C 0.196 176.494 176.300 -0.004 0.000 1.010 89 D CA 0.795 54.793 54.000 -0.004 0.000 0.875 89 D CB 0.348 41.145 40.800 -0.004 0.000 0.966 89 D HN 0.158 nan 8.370 nan 0.000 0.512 90 D N -0.333 120.065 120.400 -0.004 0.000 2.336 90 D HA 0.182 4.822 4.640 -0.000 0.000 0.248 90 D C 1.232 177.531 176.300 -0.003 0.000 1.326 90 D CA -0.544 53.454 54.000 -0.003 0.000 0.973 90 D CB 1.054 41.852 40.800 -0.004 0.000 1.255 90 D HN -0.006 nan 8.370 nan 0.000 0.558 91 G N 2.620 111.418 108.800 -0.003 0.000 2.479 91 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 91 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 91 G C 1.328 176.227 174.900 -0.002 0.000 1.115 91 G CA 0.557 45.655 45.100 -0.002 0.000 0.757 91 G HN 0.428 nan 8.290 nan 0.000 0.560 92 R N -0.097 120.401 120.500 -0.002 0.000 2.236 92 R HA 0.132 4.472 4.340 -0.000 0.000 0.208 92 R C 1.458 177.756 176.300 -0.002 0.000 1.036 92 R CA 0.415 56.514 56.100 -0.002 0.000 1.001 92 R CB -0.068 30.231 30.300 -0.002 0.000 0.896 92 R HN 0.480 nan 8.270 nan 0.000 0.464 93 R N 0.052 120.550 120.500 -0.003 0.000 2.828 93 R HA 0.368 4.708 4.340 -0.000 0.000 0.264 93 R C -0.919 175.378 176.300 -0.004 0.000 1.022 93 R CA -0.855 55.242 56.100 -0.003 0.000 1.021 93 R CB 0.894 31.192 30.300 -0.004 0.000 1.163 93 R HN -0.164 nan 8.270 nan 0.000 0.494 94 L N 1.838 123.059 121.223 -0.004 0.000 2.331 94 L HA 0.441 4.781 4.340 -0.000 0.000 0.275 94 L C -0.421 176.445 176.870 -0.006 0.000 1.022 94 L CA -1.177 53.661 54.840 -0.004 0.000 0.812 94 L CB 1.213 43.269 42.059 -0.004 0.000 1.257 94 L HN 0.553 nan 8.230 nan 0.000 0.435 95 L N 2.462 123.681 121.223 -0.006 0.000 2.289 95 L HA 0.486 4.826 4.340 -0.000 0.000 0.285 95 L C 0.006 176.871 176.870 -0.009 0.000 1.049 95 L CA -0.338 54.497 54.840 -0.008 0.000 0.804 95 L CB 1.680 43.733 42.059 -0.008 0.000 1.195 95 L HN 0.183 nan 8.230 nan 0.000 0.428 96 V N 2.501 122.409 119.914 -0.011 0.000 2.509 96 V HA 0.658 4.778 4.120 -0.000 0.000 0.284 96 V C 0.266 176.351 176.094 -0.015 0.000 1.047 96 V CA -0.245 62.048 62.300 -0.012 0.000 0.952 96 V CB 1.515 33.330 31.823 -0.013 0.000 0.988 96 V HN 0.840 nan 8.190 nan 0.000 0.469 97 S N 3.495 119.186 115.700 -0.014 0.000 2.564 97 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 97 S C -1.056 173.534 174.600 -0.017 0.000 1.124 97 S CA -0.581 57.609 58.200 -0.017 0.000 0.869 97 S CB 1.447 64.639 63.200 -0.012 0.000 1.105 97 S HN 0.457 nan 8.310 nan 0.000 0.472 98 L N 2.974 124.184 121.223 -0.022 0.000 2.453 98 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 98 L C 0.890 177.754 176.870 -0.009 0.000 1.182 98 L CA 0.788 55.616 54.840 -0.019 0.000 0.858 98 L CB 0.743 42.785 42.059 -0.028 0.000 1.120 98 L HN 0.662 nan 8.230 nan 0.000 0.474 99 S N 5.182 120.880 115.700 -0.003 0.000 2.600 99 S HA 0.165 4.635 4.470 -0.000 0.000 0.265 99 S C -1.381 173.221 174.600 0.004 0.000 1.325 99 S CA -0.784 57.417 58.200 0.002 0.000 1.002 99 S CB 0.662 63.867 63.200 0.008 0.000 0.921 99 S HN 0.525 nan 8.310 nan 0.000 0.554 100 P HA -0.138 nan 4.420 nan 0.000 0.216 100 P C 1.115 178.423 177.300 0.013 0.000 1.153 100 P CA 1.450 64.554 63.100 0.007 0.000 0.858 100 P CB -0.006 31.698 31.700 0.007 0.000 0.789 101 A N -0.501 122.328 122.820 0.016 0.000 1.969 101 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 101 A C 2.459 180.061 177.584 0.031 0.000 1.169 101 A CA 1.902 53.953 52.037 0.023 0.000 0.635 101 A CB -1.712 17.302 19.000 0.023 0.000 0.810 101 A HN 0.294 nan 8.150 nan 0.000 0.445 102 G N -0.405 108.409 108.800 0.023 0.000 2.394 102 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 102 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 102 G C 1.673 176.582 174.900 0.015 0.000 1.165 102 G CA 1.029 46.143 45.100 0.023 0.000 0.784 102 G HN 0.532 nan 8.290 nan 0.000 0.535 103 R N 1.138 121.641 120.500 0.006 0.000 2.096 103 R HA 0.111 4.451 4.340 -0.000 0.000 0.235 103 R C 2.622 178.936 176.300 0.022 0.000 1.127 103 R CA 1.843 57.944 56.100 0.002 0.000 0.968 103 R CB -0.691 29.609 30.300 -0.001 0.000 0.861 103 R HN 0.231 nan 8.270 nan 0.000 0.440 104 A N 0.312 123.151 122.820 0.031 0.000 1.898 104 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 104 A C 2.092 179.718 177.584 0.069 0.000 1.181 104 A CA 1.544 53.606 52.037 0.042 0.000 0.620 104 A CB -0.537 18.484 19.000 0.034 0.000 0.819 104 A HN 0.523 nan 8.150 nan 0.000 0.442 105 E N -0.829 119.422 120.200 0.085 0.000 2.110 105 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 105 E C 1.931 178.673 176.600 0.237 0.000 0.988 105 E CA 1.133 57.618 56.400 0.143 0.000 0.804 105 E CB -0.176 29.616 29.700 0.153 0.000 0.745 105 E HN 0.488 nan 8.360 nan 0.000 0.458 106 L N 1.577 122.895 121.223 0.158 0.000 1.989 106 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 106 L C 2.003 178.992 176.870 0.198 0.000 1.071 106 L CA 1.881 56.788 54.840 0.112 0.000 0.749 106 L CB -0.379 41.631 42.059 -0.082 0.000 0.890 106 L HN -0.004 nan 8.230 nan 0.000 0.431 107 E N 0.122 120.390 120.200 0.113 0.000 2.051 107 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 107 E C 2.190 178.860 176.600 0.117 0.000 0.991 107 E CA 1.437 57.896 56.400 0.099 0.000 0.799 107 E CB -0.643 29.091 29.700 0.057 0.000 0.748 107 E HN 0.631 nan 8.360 nan 0.000 0.449 108 A N 0.512 123.398 122.820 0.111 0.000 2.067 108 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 108 A C 2.219 179.847 177.584 0.073 0.000 1.158 108 A CA 1.639 53.723 52.037 0.078 0.000 0.661 108 A CB -0.444 18.591 19.000 0.058 0.000 0.801 108 A HN 0.294 nan 8.150 nan 0.000 0.452 109 G N -1.291 107.606 108.800 0.162 0.000 3.020 109 G HA2 0.240 4.200 3.960 -0.000 0.000 0.217 109 G HA3 0.240 4.200 3.960 -0.000 0.000 0.217 109 G C 1.290 176.233 174.900 0.070 0.000 1.144 109 G CA 0.170 45.291 45.100 0.035 0.000 0.760 109 G HN 0.363 nan 8.290 nan 0.000 0.548 110 L N 0.751 122.136 121.223 0.269 0.000 2.046 110 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 110 L C 3.321 180.265 176.870 0.123 0.000 1.077 110 L CA 1.305 56.318 54.840 0.288 0.000 0.747 110 L CB -0.317 41.874 42.059 0.221 0.000 0.896 110 L HN 0.293 nan 8.230 nan 0.000 0.432 111 A N -0.027 122.824 122.820 0.052 0.000 1.877 111 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 111 A C 2.533 180.090 177.584 -0.044 0.000 1.186 111 A CA 1.789 53.831 52.037 0.009 0.000 0.620 111 A CB -0.750 18.249 19.000 -0.001 0.000 0.822 111 A HN 0.414 nan 8.150 nan 0.000 0.443 112 A N -0.120 122.635 122.820 -0.109 0.000 1.908 112 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 112 A C 2.526 179.965 177.584 -0.241 0.000 1.181 112 A CA 2.294 54.212 52.037 -0.199 0.000 0.627 112 A CB -1.082 17.746 19.000 -0.286 0.000 0.818 112 A HN 1.094 nan 8.150 nan 0.000 0.445 113 A N -0.407 122.259 122.820 -0.257 0.000 1.877 113 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 113 A C 2.241 179.847 177.584 0.037 0.000 1.186 113 A CA 1.606 53.548 52.037 -0.160 0.000 0.620 113 A CB -0.521 18.474 19.000 -0.009 0.000 0.822 113 A HN 0.540 nan 8.150 nan 0.000 0.443 114 R N -0.845 119.694 120.500 0.065 0.000 2.096 114 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 114 R C 2.297 178.618 176.300 0.035 0.000 1.139 114 R CA 1.790 57.933 56.100 0.072 0.000 0.952 114 R CB -0.273 30.063 30.300 0.061 0.000 0.854 114 R HN 0.654 nan 8.270 nan 0.000 0.436 115 E N 0.945 121.137 120.200 -0.013 0.000 2.077 115 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 115 E C 1.736 178.313 176.600 -0.039 0.000 0.989 115 E CA 1.250 57.631 56.400 -0.032 0.000 0.800 115 E CB -0.182 29.480 29.700 -0.062 0.000 0.746 115 E HN 0.298 nan 8.360 nan 0.000 0.452 116 I N 0.638 121.165 120.570 -0.071 0.000 2.163 116 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 116 I C 2.002 178.141 176.117 0.036 0.000 1.085 116 I CA 1.627 62.875 61.300 -0.088 0.000 1.347 116 I CB -0.374 37.511 38.000 -0.192 0.000 1.044 116 I HN 0.203 nan 8.210 nan 0.000 0.408 117 N N 0.052 118.833 118.700 0.136 0.000 2.223 117 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 117 N C 1.940 177.521 175.510 0.119 0.000 1.016 117 N CA 0.672 53.846 53.050 0.206 0.000 0.863 117 N CB -0.035 38.572 38.487 0.200 0.000 0.983 117 N HN 0.286 nan 8.380 nan 0.000 0.429 118 R N 0.963 121.504 120.500 0.068 0.000 2.073 118 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 118 R C 2.115 178.434 176.300 0.032 0.000 1.120 118 R CA 1.067 57.193 56.100 0.043 0.000 0.967 118 R CB -0.113 30.201 30.300 0.024 0.000 0.862 118 R HN 0.365 nan 8.270 nan 0.000 0.436 119 Q N 0.071 119.882 119.800 0.018 0.000 2.084 119 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 119 Q C 2.199 178.215 176.000 0.027 0.000 0.978 119 Q CA 1.659 57.465 55.803 0.005 0.000 0.844 119 Q CB -0.182 28.540 28.738 -0.027 0.000 0.898 119 Q HN 0.340 nan 8.270 nan 0.000 0.426 120 A N 0.773 123.632 122.820 0.065 0.000 1.917 120 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 120 A C 1.900 179.532 177.584 0.080 0.000 1.182 120 A CA 1.344 53.449 52.037 0.113 0.000 0.633 120 A CB -0.556 18.604 19.000 0.266 0.000 0.819 120 A HN 0.331 nan 8.150 nan 0.000 0.448 121 L N -0.921 120.343 121.223 0.068 0.000 2.592 121 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 121 L C 2.620 179.508 176.870 0.029 0.000 1.127 121 L CA 0.348 55.215 54.840 0.046 0.000 0.884 121 L CB -0.128 41.958 42.059 0.045 0.000 1.065 121 L HN 0.414 nan 8.230 nan 0.000 0.457 122 A N 0.996 123.831 122.820 0.025 0.000 1.972 122 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 122 A C -0.107 177.483 177.584 0.010 0.000 1.169 122 A CA 1.210 53.255 52.037 0.014 0.000 0.635 122 A CB -1.450 17.555 19.000 0.008 0.000 0.810 122 A HN 0.302 nan 8.150 nan 0.000 0.446 123 P HA 0.056 nan 4.420 nan 0.000 0.230 123 P C -0.278 177.026 177.300 0.007 0.000 1.158 123 P CA 0.549 63.652 63.100 0.006 0.000 0.769 123 P CB 0.067 31.770 31.700 0.005 0.000 0.807 124 L N -0.385 120.844 121.223 0.009 0.000 2.325 124 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 124 L C 0.773 177.648 176.870 0.009 0.000 1.023 124 L CA -1.090 53.755 54.840 0.009 0.000 0.811 124 L CB 1.153 43.219 42.059 0.010 0.000 1.249 124 L HN -0.153 nan 8.230 nan 0.000 0.431 125 S N 2.097 117.801 115.700 0.007 0.000 2.600 125 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 125 S C 1.468 176.073 174.600 0.008 0.000 1.325 125 S CA -0.571 57.634 58.200 0.007 0.000 1.002 125 S CB 0.399 63.602 63.200 0.005 0.000 0.921 125 S HN 0.506 nan 8.310 nan 0.000 0.554 126 L N 1.023 122.251 121.223 0.008 0.000 2.089 126 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 126 L C 2.974 179.849 176.870 0.009 0.000 1.079 126 L CA 1.737 56.583 54.840 0.009 0.000 0.758 126 L CB -0.803 41.261 42.059 0.009 0.000 0.891 126 L HN 0.784 nan 8.230 nan 0.000 0.433 127 Q N -0.105 119.700 119.800 0.007 0.000 2.163 127 Q HA -0.149 4.191 4.340 -0.000 0.000 0.198 127 Q C 1.791 177.794 176.000 0.006 0.000 0.954 127 Q CA 1.100 56.906 55.803 0.006 0.000 0.851 127 Q CB -0.460 28.281 28.738 0.005 0.000 0.928 127 Q HN 0.558 nan 8.270 nan 0.000 0.459 128 E N 1.374 121.578 120.200 0.006 0.000 2.118 128 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 128 E C 2.170 178.774 176.600 0.006 0.000 0.992 128 E CA 1.260 57.663 56.400 0.005 0.000 0.804 128 E CB 0.005 29.708 29.700 0.005 0.000 0.741 128 E HN 0.483 nan 8.360 nan 0.000 0.458 129 Q N 0.398 120.203 119.800 0.008 0.000 2.124 129 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 129 Q C 1.954 177.959 176.000 0.008 0.000 0.977 129 Q CA 1.152 56.961 55.803 0.010 0.000 0.850 129 Q CB 0.018 28.765 28.738 0.015 0.000 0.901 129 Q HN 0.333 nan 8.270 nan 0.000 0.429 130 E N -0.234 119.971 120.200 0.008 0.000 2.072 130 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 130 E C 2.027 178.630 176.600 0.004 0.000 0.985 130 E CA 1.483 57.887 56.400 0.006 0.000 0.801 130 E CB 0.052 29.756 29.700 0.006 0.000 0.750 130 E HN 0.316 nan 8.360 nan 0.000 0.452 131 T N 1.990 116.546 114.554 0.004 0.000 2.652 131 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 131 T C 1.936 176.637 174.700 0.001 0.000 1.039 131 T CA 1.167 63.268 62.100 0.002 0.000 1.153 131 T CB -0.348 68.521 68.868 0.002 0.000 0.863 131 T HN 0.058 nan 8.240 nan 0.000 0.428 132 L N 1.069 122.293 121.223 0.001 0.000 2.017 132 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 132 L C 2.587 179.455 176.870 -0.003 0.000 1.073 132 L CA 1.782 56.621 54.840 -0.001 0.000 0.745 132 L CB -0.499 41.560 42.059 0.000 0.000 0.894 132 L HN 0.049 nan 8.230 nan 0.000 0.432 133 R N -0.611 119.888 120.500 -0.002 0.000 2.094 133 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 133 R C 2.161 178.457 176.300 -0.005 0.000 1.137 133 R CA 1.683 57.781 56.100 -0.004 0.000 0.943 133 R CB -0.943 29.358 30.300 0.001 0.000 0.850 133 R HN 0.613 nan 8.270 nan 0.000 0.433 134 G N 0.490 109.289 108.800 -0.003 0.000 2.418 134 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 134 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 134 G C 1.235 176.132 174.900 -0.004 0.000 1.158 134 G CA 0.389 45.487 45.100 -0.003 0.000 0.771 134 G HN 0.146 nan 8.290 nan 0.000 0.545 135 L N 0.203 121.424 121.223 -0.004 0.000 2.056 135 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 135 L C 2.839 179.705 176.870 -0.007 0.000 1.078 135 L CA 0.955 55.793 54.840 -0.004 0.000 0.749 135 L CB -0.713 41.344 42.059 -0.003 0.000 0.901 135 L HN 0.152 nan 8.230 nan 0.000 0.433 136 L N -1.074 120.143 121.223 -0.010 0.000 2.131 136 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 136 L C 2.494 179.355 176.870 -0.015 0.000 1.092 136 L CA 1.011 55.842 54.840 -0.014 0.000 0.759 136 L CB -0.550 41.497 42.059 -0.020 0.000 0.903 136 L HN 0.285 nan 8.230 nan 0.000 0.435 137 A N 0.056 122.868 122.820 -0.014 0.000 2.070 137 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 137 A C 2.111 179.688 177.584 -0.011 0.000 1.159 137 A CA 1.068 53.097 52.037 -0.013 0.000 0.656 137 A CB -0.371 18.622 19.000 -0.011 0.000 0.800 137 A HN 0.419 nan 8.150 nan 0.000 0.453 138 R N -0.691 119.803 120.500 -0.009 0.000 2.317 138 R HA 0.257 4.597 4.340 -0.000 0.000 0.208 138 R C 0.240 176.536 176.300 -0.007 0.000 0.914 138 R CA 0.284 56.380 56.100 -0.007 0.000 1.060 138 R CB -0.099 30.198 30.300 -0.005 0.000 1.015 138 R HN 0.461 nan 8.270 nan 0.000 0.498 139 L N 1.460 122.678 121.223 -0.009 0.000 3.066 139 L HA 0.368 4.708 4.340 -0.000 0.000 0.265 139 L C 0.508 177.371 176.870 -0.012 0.000 1.232 139 L CA -0.314 54.520 54.840 -0.009 0.000 1.031 139 L CB 0.109 42.163 42.059 -0.008 0.000 1.379 139 L HN 0.088 nan 8.230 nan 0.000 0.563 140 I N 0.000 120.562 120.570 -0.014 0.000 2.984 140 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 140 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 140 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 140 I HN 0.000 nan 8.210 nan 0.000 0.494