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 1vds_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.252 56.287 -0.057 0.000 0.838 1 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 2 V N 5.575 125.486 119.914 -0.005 0.000 2.348 2 V HA 0.456 nan 4.120 nan 0.000 0.270 2 V C -0.534 175.587 176.094 0.045 0.000 1.037 2 V CA -0.585 61.775 62.300 0.100 0.000 0.872 2 V CB -0.617 31.261 31.823 0.091 0.000 1.002 2 V HN 0.342 8.505 8.190 -0.045 0.000 0.464 3 F N 7.440 127.416 119.950 0.043 0.000 2.459 3 F HA 0.012 nan 4.527 nan 0.000 0.346 3 F C 0.949 176.683 175.800 -0.110 0.000 1.128 3 F CA 0.637 58.601 58.000 -0.061 0.000 1.268 3 F CB 1.079 39.986 39.000 -0.156 0.000 1.161 3 F HN 0.426 9.055 8.300 0.548 0.000 0.583 4 G N 1.531 110.353 108.800 0.036 0.000 2.572 4 G HA2 0.117 nan 3.960 nan 0.000 0.261 4 G HA3 0.117 nan 3.960 nan 0.000 0.261 4 G C -1.070 173.682 174.900 -0.248 0.000 1.197 4 G CA -0.740 44.339 45.100 -0.036 0.000 0.870 4 G HN 0.244 8.874 8.290 0.020 -0.328 0.548 5 R N 1.188 121.534 120.500 -0.257 0.000 2.082 5 R HA -0.304 nan 4.340 nan 0.000 0.234 5 R C 2.179 178.375 176.300 -0.174 0.000 1.136 5 R CA 3.863 59.767 56.100 -0.327 0.000 0.935 5 R CB 0.157 30.499 30.300 0.070 0.000 0.842 5 R HN 0.526 8.758 8.270 -0.063 0.000 0.430 6 c N -2.818 115.751 118.600 -0.052 0.000 2.435 6 c HA -0.164 nan 4.570 nan 0.000 0.279 6 c C 2.250 176.330 174.090 -0.016 0.000 1.321 6 c CA 2.678 58.996 56.329 -0.019 0.000 1.752 6 c CB -1.495 41.018 42.510 0.005 0.000 1.959 6 c HN 0.436 8.650 8.230 -0.026 0.000 0.500 7 E N 0.705 120.905 120.200 0.000 0.000 2.077 7 E HA -0.304 nan 4.350 nan 0.000 0.193 7 E C 1.813 178.474 176.600 0.102 0.000 0.989 7 E CA 2.934 59.380 56.400 0.076 0.000 0.800 7 E CB -0.294 29.474 29.700 0.113 0.000 0.746 7 E HN -0.505 7.848 8.360 -0.012 0.000 0.452 8 L N -0.427 120.777 121.223 -0.031 0.000 2.056 8 L HA -0.277 nan 4.340 nan 0.000 0.207 8 L C 1.522 178.262 176.870 -0.216 0.000 1.078 8 L CA 2.924 57.583 54.840 -0.301 0.000 0.749 8 L CB -0.480 41.241 42.059 -0.562 0.000 0.901 8 L HN -0.025 8.144 8.230 -0.101 0.000 0.433 9 A N -1.340 121.398 122.820 -0.136 0.000 1.917 9 A HA -0.453 nan 4.320 nan 0.000 0.219 9 A C 1.864 179.425 177.584 -0.039 0.000 1.182 9 A CA 3.303 55.305 52.037 -0.057 0.000 0.633 9 A CB -1.098 17.901 19.000 -0.001 0.000 0.819 9 A HN 0.238 8.297 8.150 -0.152 0.000 0.448 10 A N -2.764 120.042 122.820 -0.023 0.000 1.930 10 A HA -0.245 nan 4.320 nan 0.000 0.217 10 A C 1.818 179.399 177.584 -0.005 0.000 1.175 10 A CA 2.760 54.793 52.037 -0.006 0.000 0.627 10 A CB -0.632 18.375 19.000 0.011 0.000 0.815 10 A HN -0.162 7.967 8.150 -0.021 0.008 0.443 11 A N -1.454 121.366 122.820 0.000 0.000 1.930 11 A HA -0.248 nan 4.320 nan 0.000 0.217 11 A C 2.250 179.863 177.584 0.048 0.000 1.175 11 A CA 2.914 54.979 52.037 0.046 0.000 0.627 11 A CB -0.700 18.324 19.000 0.040 0.000 0.815 11 A HN -0.302 7.842 8.150 -0.009 0.000 0.443 12 M N -1.442 118.105 119.600 -0.088 0.000 2.175 12 M HA -0.424 nan 4.480 nan 0.000 0.264 12 M C 1.900 178.137 176.300 -0.105 0.000 1.063 12 M CA 4.010 59.221 55.300 -0.149 0.000 1.119 12 M CB -0.008 32.464 32.600 -0.214 0.000 1.377 12 M HN 0.046 8.261 8.290 -0.126 0.000 0.415 13 K N -0.315 120.048 120.400 -0.063 0.000 2.026 13 K HA -0.355 nan 4.320 nan 0.000 0.208 13 K C 2.550 179.117 176.600 -0.056 0.000 1.048 13 K CA 3.568 59.829 56.287 -0.044 0.000 0.929 13 K CB -0.201 32.288 32.500 -0.018 0.000 0.713 13 K HN -0.097 8.121 8.250 -0.053 0.000 0.439 14 R N -1.142 119.318 120.500 -0.067 0.000 2.096 14 R HA -0.237 nan 4.340 nan 0.000 0.235 14 R C 2.093 178.256 176.300 -0.228 0.000 1.127 14 R CA 2.602 58.617 56.100 -0.141 0.000 0.968 14 R CB -0.017 30.177 30.300 -0.176 0.000 0.861 14 R HN -0.389 7.856 8.270 -0.043 0.000 0.440 15 H N -3.539 115.456 119.070 -0.125 0.000 2.547 15 H HA 0.053 nan 4.556 nan 0.000 0.274 15 H C -0.481 174.731 175.328 -0.193 0.000 1.024 15 H CA 0.792 56.745 56.048 -0.159 0.000 1.155 15 H CB -0.231 29.411 29.762 -0.200 0.000 1.344 15 H HN -0.522 7.682 8.280 0.018 0.087 0.598 16 G N -1.812 106.940 108.800 -0.080 0.000 2.157 16 G HA2 -0.378 nan 3.960 nan 0.000 0.248 16 G HA3 -0.378 nan 3.960 nan 0.000 0.248 16 G C 0.165 174.996 174.900 -0.116 0.000 0.979 16 G CA 0.781 45.840 45.100 -0.069 0.000 0.650 16 G HN -0.223 7.832 8.290 -0.076 0.190 0.529 17 L N -2.205 118.857 121.223 -0.267 0.000 2.395 17 L HA -0.048 nan 4.340 nan 0.000 0.218 17 L C -0.077 176.712 176.870 -0.136 0.000 1.130 17 L CA 0.913 55.475 54.840 -0.462 0.000 0.826 17 L CB 0.166 41.640 42.059 -0.975 0.000 0.941 17 L HN -0.375 7.705 8.230 -0.249 0.000 0.451 18 D N -1.565 118.840 120.400 0.008 0.000 2.401 18 D HA -0.175 nan 4.640 nan 0.000 0.254 18 D C -0.294 176.113 176.300 0.178 0.000 1.192 18 D CA 1.594 55.675 54.000 0.135 0.000 0.885 18 D CB -0.183 40.671 40.800 0.089 0.000 1.147 18 D HN -0.277 8.076 8.370 -0.028 0.000 0.478 19 N N 1.029 119.886 118.700 0.261 0.000 2.741 19 N HA -0.504 nan 4.740 nan 0.000 0.251 19 N C -0.723 174.927 175.510 0.233 0.000 1.112 19 N CA 1.488 54.668 53.050 0.216 0.000 0.750 19 N CB -1.148 37.404 38.487 0.109 0.000 1.119 19 N HN 0.124 8.710 8.380 0.344 0.000 0.561 20 Y N 1.573 122.013 120.300 0.234 0.000 2.544 20 Y HA -0.269 nan 4.550 nan 0.000 0.330 20 Y C 0.310 176.408 175.900 0.330 0.000 1.136 20 Y CA 1.664 59.878 58.100 0.191 0.000 1.417 20 Y CB 0.427 38.929 38.460 0.070 0.000 1.229 20 Y HN -0.371 8.062 8.280 0.483 0.137 0.532 21 R N 5.650 125.964 120.500 -0.311 0.000 3.627 21 R HA -0.468 nan 4.340 nan 0.000 0.281 21 R C -0.296 176.018 176.300 0.022 0.000 1.140 21 R CA 1.041 57.086 56.100 -0.093 0.000 0.761 21 R CB -2.340 28.021 30.300 0.102 0.000 1.181 21 R HN 0.718 8.567 8.270 -0.701 0.000 0.472 22 G N -6.066 102.723 108.800 -0.017 0.000 2.159 22 G HA2 -0.349 nan 3.960 nan 0.000 0.256 22 G HA3 -0.349 nan 3.960 nan 0.000 0.256 22 G C -0.605 174.176 174.900 -0.199 0.000 0.977 22 G CA 0.115 45.141 45.100 -0.124 0.000 0.652 22 G HN 0.020 8.204 8.290 -0.003 0.104 0.531 23 Y N 1.445 121.809 120.300 0.107 0.000 2.385 23 Y HA 0.068 nan 4.550 nan 0.000 0.341 23 Y C -0.858 175.157 175.900 0.191 0.000 0.965 23 Y CA -1.650 56.481 58.100 0.051 0.000 1.180 23 Y CB 0.433 38.776 38.460 -0.194 0.000 1.139 23 Y HN -0.481 7.884 8.280 0.401 0.156 0.502 24 S N 4.167 120.010 115.700 0.238 0.000 2.584 24 S HA -0.090 nan 4.470 nan 0.000 0.270 24 S C 1.062 175.864 174.600 0.337 0.000 1.346 24 S CA -0.127 58.220 58.200 0.245 0.000 1.018 24 S CB 0.900 64.198 63.200 0.162 0.000 0.899 24 S HN 0.288 8.690 8.310 0.154 0.000 0.542 25 L N 2.829 124.240 121.223 0.312 0.000 2.081 25 L HA -0.289 nan 4.340 nan 0.000 0.212 25 L C 1.482 178.522 176.870 0.283 0.000 1.080 25 L CA 2.812 57.849 54.840 0.328 0.000 0.754 25 L CB -0.374 41.795 42.059 0.184 0.000 0.893 25 L HN 0.115 8.767 8.230 0.236 -0.280 0.433 26 G N -3.801 105.144 108.800 0.241 0.000 2.450 26 G HA2 -0.507 nan 3.960 nan 0.000 0.220 26 G HA3 -0.507 nan 3.960 nan 0.000 0.220 26 G C 1.160 176.190 174.900 0.217 0.000 1.130 26 G CA 2.264 47.526 45.100 0.271 0.000 0.760 26 G HN 0.442 8.864 8.290 0.221 0.000 0.557 27 N N 2.210 121.014 118.700 0.172 0.000 2.120 27 N HA -0.275 nan 4.740 nan 0.000 0.188 27 N C 2.007 177.432 175.510 -0.141 0.000 1.024 27 N CA 3.881 56.984 53.050 0.089 0.000 0.852 27 N CB -0.070 38.408 38.487 -0.014 0.000 1.003 27 N HN -0.115 8.264 8.380 0.193 0.117 0.424 28 W N -1.359 119.897 121.300 -0.073 0.000 2.418 28 W HA -0.235 nan 4.660 nan 0.000 0.292 28 W C 1.899 178.293 176.519 -0.208 0.000 1.213 28 W CA 3.718 60.926 57.345 -0.228 0.000 1.283 28 W CB -0.102 29.232 29.460 -0.211 0.000 1.119 28 W HN -0.679 7.473 8.180 0.096 0.086 0.542 29 V N -0.200 119.759 119.914 0.075 0.000 2.379 29 V HA -0.504 nan 4.120 nan 0.000 0.245 29 V C 1.787 177.724 176.094 -0.262 0.000 1.044 29 V CA 4.552 66.852 62.300 0.001 0.000 1.036 29 V CB -0.983 30.898 31.823 0.096 0.000 0.664 29 V HN -0.153 8.125 8.190 0.147 0.000 0.453 30 c N -0.238 118.058 118.600 -0.506 0.000 2.413 30 c HA -0.430 nan 4.570 nan 0.000 0.276 30 c C 1.577 175.410 174.090 -0.429 0.000 1.248 30 c CA 4.034 59.809 56.329 -0.922 0.000 1.742 30 c CB -2.378 39.838 42.510 -0.491 0.000 2.017 30 c HN 0.018 8.092 8.230 -0.259 0.000 0.481 31 A N -0.638 122.080 122.820 -0.170 0.000 1.902 31 A HA -0.340 nan 4.320 nan 0.000 0.217 31 A C 1.725 179.196 177.584 -0.188 0.000 1.181 31 A CA 3.234 55.200 52.037 -0.118 0.000 0.623 31 A CB -0.781 18.022 19.000 -0.327 0.000 0.818 31 A HN -0.008 8.058 8.150 -0.139 0.000 0.443 32 A N -2.143 120.562 122.820 -0.192 0.000 1.933 32 A HA -0.309 nan 4.320 nan 0.000 0.218 32 A C 1.868 179.285 177.584 -0.278 0.000 1.175 32 A CA 2.921 54.888 52.037 -0.117 0.000 0.628 32 A CB -0.728 18.302 19.000 0.050 0.000 0.814 32 A HN -0.033 8.017 8.150 -0.168 0.000 0.444 33 K N -0.092 119.933 120.400 -0.625 0.000 2.009 33 K HA -0.279 nan 4.320 nan 0.000 0.210 33 K C 2.424 178.513 176.600 -0.852 0.000 1.049 33 K CA 2.525 58.025 56.287 -1.312 0.000 0.929 33 K CB -0.228 31.235 32.500 -1.728 0.000 0.714 33 K HN -0.302 7.556 8.250 -0.492 0.097 0.440 34 F N -4.155 115.576 119.950 -0.364 0.000 2.664 34 F HA 0.007 nan 4.527 nan 0.000 0.296 34 F C 1.660 177.385 175.800 -0.124 0.000 1.125 34 F CA 1.952 59.828 58.000 -0.207 0.000 1.444 34 F CB 0.010 38.919 39.000 -0.151 0.000 1.114 34 F HN -0.343 7.669 8.300 -0.479 0.000 0.576 35 E N -2.001 118.218 120.200 0.033 0.000 2.122 35 E HA -0.061 nan 4.350 nan 0.000 0.190 35 E C 0.922 177.532 176.600 0.018 0.000 0.977 35 E CA 2.035 58.469 56.400 0.057 0.000 0.820 35 E CB 0.826 30.569 29.700 0.071 0.000 0.770 35 E HN -0.172 8.161 8.360 -0.045 0.000 0.462 36 S N -5.311 110.361 115.700 -0.047 0.000 2.817 36 S HA 0.122 nan 4.470 nan 0.000 0.262 36 S C 0.078 174.640 174.600 -0.065 0.000 1.051 36 S CA -0.500 57.687 58.200 -0.022 0.000 1.185 36 S CB 2.251 65.465 63.200 0.024 0.000 1.152 36 S HN -0.222 8.017 8.310 -0.119 0.000 0.653 37 N N 3.167 121.738 118.700 -0.215 0.000 2.735 37 N HA -0.313 nan 4.740 nan 0.000 0.248 37 N C -0.829 174.564 175.510 -0.195 0.000 1.083 37 N CA 1.064 53.912 53.050 -0.337 0.000 0.703 37 N CB -1.269 37.134 38.487 -0.141 0.000 1.005 37 N HN -0.229 7.909 8.380 -0.264 0.083 0.550 38 F N -10.672 109.261 119.950 -0.028 0.000 3.034 38 F HA -0.553 nan 4.527 nan 0.000 0.286 38 F C -1.585 174.284 175.800 0.116 0.000 0.804 38 F CA 0.945 58.961 58.000 0.027 0.000 1.161 38 F CB -2.925 36.116 39.000 0.067 0.000 1.317 38 F HN -0.353 7.789 8.300 -0.235 0.016 0.453 39 N N -0.051 118.779 118.700 0.217 0.000 2.426 39 N HA 0.273 nan 4.740 nan 0.000 0.257 39 N C 1.249 176.858 175.510 0.164 0.000 1.002 39 N CA -0.852 52.304 53.050 0.177 0.000 0.942 39 N CB 1.990 40.540 38.487 0.104 0.000 1.112 39 N HN -0.733 7.555 8.380 0.130 0.170 0.499 40 T N 3.823 118.495 114.554 0.196 0.000 2.929 40 T HA -0.216 nan 4.350 nan 0.000 0.271 40 T C 0.992 175.766 174.700 0.124 0.000 1.085 40 T CA 2.703 64.902 62.100 0.165 0.000 1.125 40 T CB -0.231 68.753 68.868 0.192 0.000 0.874 40 T HN 0.789 9.169 8.240 0.233 0.000 0.494 41 Q N -0.758 119.106 119.800 0.106 0.000 2.360 41 Q HA 0.048 nan 4.340 nan 0.000 0.202 41 Q C -0.667 175.378 176.000 0.075 0.000 0.915 41 Q CA -0.212 55.645 55.803 0.090 0.000 0.943 41 Q CB 0.023 28.802 28.738 0.070 0.000 1.064 41 Q HN 0.016 8.303 8.270 0.105 0.047 0.511 42 A N 0.387 123.248 122.820 0.068 0.000 2.520 42 A HA -0.050 nan 4.320 nan 0.000 0.245 42 A C -1.948 175.636 177.584 0.001 0.000 1.072 42 A CA 1.309 53.367 52.037 0.035 0.000 0.761 42 A CB 0.759 19.780 19.000 0.036 0.000 1.004 42 A HN -0.746 7.392 8.150 0.083 0.062 0.499 43 T N -1.694 112.827 114.554 -0.054 0.000 2.900 43 T HA 0.512 nan 4.350 nan 0.000 0.295 43 T C -1.287 173.324 174.700 -0.148 0.000 1.044 43 T CA -2.196 59.794 62.100 -0.183 0.000 0.995 43 T CB 2.379 71.105 68.868 -0.237 0.000 1.072 43 T HN -0.113 8.107 8.240 -0.033 0.000 0.473 44 N N 2.280 120.869 118.700 -0.184 0.000 2.287 44 N HA 0.264 nan 4.740 nan 0.000 0.289 44 N C -1.899 173.543 175.510 -0.114 0.000 1.066 44 N CA 0.356 53.343 53.050 -0.105 0.000 0.841 44 N CB 4.243 42.701 38.487 -0.048 0.000 1.599 44 N HN 0.250 8.467 8.380 -0.271 0.000 0.476 45 R N 3.048 123.503 120.500 -0.075 0.000 2.357 45 R HA 0.324 nan 4.340 nan 0.000 0.296 45 R C -0.667 175.619 176.300 -0.024 0.000 1.052 45 R CA -0.699 55.370 56.100 -0.053 0.000 0.988 45 R CB 0.709 30.988 30.300 -0.035 0.000 1.025 45 R HN 0.312 8.545 8.270 -0.061 0.000 0.469 46 N N 5.080 123.774 118.700 -0.010 0.000 2.482 46 N HA 0.395 nan 4.740 nan 0.000 0.279 46 N C 0.691 176.203 175.510 0.003 0.000 1.182 46 N CA 0.026 53.078 53.050 0.005 0.000 0.969 46 N CB 1.853 40.352 38.487 0.020 0.000 1.201 46 N HN 0.375 8.749 8.380 -0.010 0.000 0.523 47 T N -3.633 110.925 114.554 0.006 0.000 2.833 47 T HA -0.269 nan 4.350 nan 0.000 0.269 47 T C 0.237 174.938 174.700 0.001 0.000 1.054 47 T CA 2.416 64.517 62.100 0.003 0.000 1.135 47 T CB -0.746 68.125 68.868 0.005 0.000 0.869 47 T HN 0.382 8.627 8.240 0.009 0.000 0.466 48 D N 0.229 120.630 120.400 0.002 0.000 2.363 48 D HA -0.060 nan 4.640 nan 0.000 0.226 48 D C 1.240 177.532 176.300 -0.013 0.000 1.020 48 D CA -0.641 53.355 54.000 -0.007 0.000 0.892 48 D CB -1.271 39.524 40.800 -0.009 0.000 0.900 48 D HN -0.356 8.004 8.370 0.007 0.015 0.531 49 G N -0.486 108.310 108.800 -0.006 0.000 2.225 49 G HA2 -0.420 nan 3.960 nan 0.000 0.254 49 G HA3 -0.420 nan 3.960 nan 0.000 0.254 49 G C -0.161 174.742 174.900 0.005 0.000 0.988 49 G CA 0.093 45.190 45.100 -0.004 0.000 0.625 49 G HN 0.095 8.200 8.290 -0.002 0.184 0.527 50 S N 1.456 117.161 115.700 0.007 0.000 2.634 50 S HA 0.442 nan 4.470 nan 0.000 0.261 50 S C -0.996 173.630 174.600 0.044 0.000 1.271 50 S CA -0.176 58.045 58.200 0.035 0.000 0.985 50 S CB 1.494 64.712 63.200 0.030 0.000 0.968 50 S HN -0.476 8.046 8.310 0.000 -0.212 0.568 51 T N 0.867 115.473 114.554 0.087 0.000 2.909 51 T HA 0.475 nan 4.350 nan 0.000 0.299 51 T C -1.882 172.788 174.700 -0.050 0.000 1.073 51 T CA 0.176 62.239 62.100 -0.062 0.000 0.999 51 T CB 3.295 72.046 68.868 -0.195 0.000 1.098 51 T HN 0.286 8.633 8.240 0.179 0.000 0.477 52 D N 3.366 123.666 120.400 -0.167 0.000 2.177 52 D HA 0.663 nan 4.640 nan 0.000 0.247 52 D C -1.109 175.045 176.300 -0.244 0.000 1.063 52 D CA -1.223 52.755 54.000 -0.036 0.000 0.867 52 D CB 2.411 43.231 40.800 0.033 0.000 1.168 52 D HN 0.617 8.876 8.370 -0.185 0.000 0.445 53 Y N -0.011 120.349 120.300 0.100 0.000 2.406 53 Y HA 0.386 nan 4.550 nan 0.000 0.340 53 Y C -0.303 175.647 175.900 0.084 0.000 0.975 53 Y CA -1.022 57.128 58.100 0.084 0.000 1.056 53 Y CB 3.336 41.843 38.460 0.078 0.000 1.210 53 Y HN 0.296 8.677 8.280 0.336 0.100 0.448 54 G N 4.267 113.191 108.800 0.207 0.000 2.698 54 G HA2 -0.419 nan 3.960 nan 0.000 0.225 54 G HA3 -0.419 nan 3.960 nan 0.000 0.225 54 G C -0.093 174.872 174.900 0.109 0.000 1.345 54 G CA -0.095 45.097 45.100 0.153 0.000 0.871 54 G HN 0.719 9.106 8.290 0.161 0.000 0.540 55 I N 0.632 121.249 120.570 0.078 0.000 2.335 55 I HA -0.333 nan 4.170 nan 0.000 0.251 55 I C -0.354 175.777 176.117 0.023 0.000 1.129 55 I CA 2.536 63.863 61.300 0.046 0.000 1.402 55 I CB 0.354 38.349 38.000 -0.009 0.000 1.069 55 I HN 0.460 8.715 8.210 0.074 0.000 0.424 56 L N -4.196 117.056 121.223 0.049 0.000 2.910 56 L HA 0.116 nan 4.340 nan 0.000 0.252 56 L C -1.263 175.780 176.870 0.288 0.000 1.195 56 L CA -1.467 53.417 54.840 0.074 0.000 1.003 56 L CB 0.045 42.108 42.059 0.006 0.000 1.328 56 L HN -0.318 7.935 8.230 0.065 0.016 0.540 57 Q N -3.732 116.196 119.800 0.214 0.000 2.443 57 Q HA -0.476 nan 4.340 nan 0.000 0.337 57 Q C -0.605 175.552 176.000 0.261 0.000 1.401 57 Q CA 1.274 57.207 55.803 0.216 0.000 0.943 57 Q CB -2.696 26.155 28.738 0.188 0.000 1.177 57 Q HN -0.277 7.890 8.270 0.158 0.197 0.394 58 I N -1.220 119.516 120.570 0.275 0.000 2.496 58 I HA -0.122 nan 4.170 nan 0.000 0.285 58 I C -0.339 175.987 176.117 0.348 0.000 1.080 58 I CA 0.410 61.861 61.300 0.251 0.000 1.404 58 I CB 0.888 39.006 38.000 0.197 0.000 1.403 58 I HN -0.247 8.125 8.210 0.270 0.000 0.539 59 N N 6.435 125.367 118.700 0.387 0.000 2.499 59 N HA 0.123 nan 4.740 nan 0.000 0.281 59 N C 0.864 176.607 175.510 0.389 0.000 1.098 59 N CA 0.276 53.558 53.050 0.386 0.000 0.979 59 N CB 1.382 40.081 38.487 0.352 0.000 1.121 59 N HN 0.083 8.700 8.380 0.396 0.000 0.466 60 S N 5.861 121.741 115.700 0.300 0.000 2.527 60 S HA -0.072 nan 4.470 nan 0.000 0.222 60 S C 1.034 175.652 174.600 0.030 0.000 0.985 60 S CA 1.939 60.251 58.200 0.187 0.000 0.921 60 S CB 0.270 63.609 63.200 0.232 0.000 0.772 60 S HN 0.531 9.026 8.310 0.308 0.000 0.529 61 R N 0.836 121.316 120.500 -0.034 0.000 2.092 61 R HA -0.175 nan 4.340 nan 0.000 0.231 61 R C 0.353 176.317 176.300 -0.559 0.000 1.119 61 R CA 2.425 58.341 56.100 -0.308 0.000 0.970 61 R CB 0.100 30.203 30.300 -0.328 0.000 0.864 61 R HN -0.359 8.177 8.270 0.061 -0.230 0.440 62 W N -5.100 116.017 121.300 -0.305 0.000 2.866 62 W HA 0.138 nan 4.660 nan 0.000 0.258 62 W C 2.250 178.317 176.519 -0.752 0.000 1.183 62 W CA 1.468 58.400 57.345 -0.689 0.000 1.451 62 W CB 1.734 30.437 29.460 -1.262 0.000 0.959 62 W HN -0.786 7.377 8.180 -0.027 0.000 0.622 63 W N -3.729 117.693 121.300 0.203 0.000 2.842 63 W HA 0.210 nan 4.660 nan 0.000 0.267 63 W C -0.768 175.784 176.519 0.055 0.000 1.219 63 W CA 1.354 58.773 57.345 0.123 0.000 1.458 63 W CB 2.633 32.157 29.460 0.105 0.000 1.006 63 W HN -0.316 7.930 8.180 0.110 0.000 0.603 64 c N -5.841 112.870 118.600 0.186 0.000 3.171 64 c HA 0.619 nan 4.570 nan 0.000 0.308 64 c C -2.112 171.969 174.090 -0.014 0.000 1.334 64 c CA -3.077 53.291 56.329 0.065 0.000 1.473 64 c CB 3.279 45.794 42.510 0.008 0.000 1.866 64 c HN -0.731 7.600 8.230 0.168 0.000 0.465 65 N N 1.463 120.133 118.700 -0.051 0.000 2.419 65 N HA 0.164 nan 4.740 nan 0.000 0.277 65 N C -0.508 174.943 175.510 -0.097 0.000 1.006 65 N CA -0.290 52.724 53.050 -0.060 0.000 0.923 65 N CB 2.144 40.605 38.487 -0.044 0.000 1.140 65 N HN 0.430 8.781 8.380 -0.048 0.000 0.488 66 D N 4.679 125.036 120.400 -0.072 0.000 2.469 66 D HA 0.084 nan 4.640 nan 0.000 0.213 66 D C 0.394 176.688 176.300 -0.010 0.000 1.135 66 D CA -0.350 53.612 54.000 -0.062 0.000 0.834 66 D CB -0.006 40.790 40.800 -0.005 0.000 1.009 66 D HN 0.392 8.737 8.370 -0.041 0.000 0.507 67 G N -0.467 108.323 108.800 -0.016 0.000 2.162 67 G HA2 -0.419 nan 3.960 nan 0.000 0.260 67 G HA3 -0.419 nan 3.960 nan 0.000 0.260 67 G C 0.189 175.088 174.900 -0.001 0.000 0.976 67 G CA 0.406 45.500 45.100 -0.010 0.000 0.655 67 G HN 0.405 8.679 8.290 -0.027 0.000 0.533 68 R N -4.209 116.297 120.500 0.010 0.000 2.544 68 R HA 0.213 nan 4.340 nan 0.000 0.426 68 R C -1.041 175.261 176.300 0.004 0.000 0.943 68 R CA -0.655 55.452 56.100 0.011 0.000 1.162 68 R CB 1.093 31.411 30.300 0.029 0.000 1.588 68 R HN -0.333 8.195 8.270 0.017 -0.247 0.563 69 T N 4.862 119.410 114.554 -0.010 0.000 3.042 69 T HA 0.532 nan 4.350 nan 0.000 0.356 69 T C -2.591 172.072 174.700 -0.062 0.000 1.233 69 T CA -2.109 59.973 62.100 -0.031 0.000 1.038 69 T CB -0.065 68.784 68.868 -0.031 0.000 1.089 69 T HN -0.349 7.932 8.240 -0.013 -0.049 0.531 70 P HA -0.086 nan 4.420 nan 0.000 0.264 70 P C 0.406 177.647 177.300 -0.099 0.000 1.193 70 P CA 0.660 63.721 63.100 -0.067 0.000 0.763 70 P CB 0.066 31.735 31.700 -0.051 0.000 0.810 71 G N 3.874 112.612 108.800 -0.103 0.000 2.176 71 G HA2 -0.316 nan 3.960 nan 0.000 0.252 71 G HA3 -0.316 nan 3.960 nan 0.000 0.252 71 G C -0.597 174.180 174.900 -0.206 0.000 1.024 71 G CA 0.125 45.145 45.100 -0.134 0.000 0.755 71 G HN 0.488 8.726 8.290 -0.086 0.000 0.507 72 S N -0.733 114.843 115.700 -0.205 0.000 2.616 72 S HA 0.490 nan 4.470 nan 0.000 0.277 72 S C -0.450 173.999 174.600 -0.253 0.000 1.234 72 S CA -0.835 57.191 58.200 -0.290 0.000 1.028 72 S CB 1.776 64.843 63.200 -0.222 0.000 0.988 72 S HN -0.687 7.532 8.310 -0.153 0.000 0.522 73 R N 0.999 121.310 120.500 -0.315 0.000 2.553 73 R HA 0.059 nan 4.340 nan 0.000 0.263 73 R C -0.903 175.324 176.300 -0.121 0.000 1.066 73 R CA -0.748 55.245 56.100 -0.177 0.000 1.135 73 R CB 1.064 31.290 30.300 -0.124 0.000 1.148 73 R HN 0.205 8.178 8.270 -0.494 0.000 0.558 74 N N 0.886 119.551 118.700 -0.058 0.000 2.813 74 N HA 0.176 nan 4.740 nan 0.000 0.282 74 N C -0.020 175.512 175.510 0.036 0.000 1.748 74 N CA -0.860 52.186 53.050 -0.007 0.000 0.860 74 N CB -0.811 37.671 38.487 -0.009 0.000 1.204 74 N HN 0.148 8.499 8.380 -0.048 0.000 0.490 75 L N 0.496 121.741 121.223 0.036 0.000 2.265 75 L HA -0.250 nan 4.340 nan 0.000 0.215 75 L C 0.731 177.738 176.870 0.229 0.000 1.117 75 L CA 2.868 57.770 54.840 0.103 0.000 0.782 75 L CB -0.159 41.885 42.059 -0.025 0.000 0.914 75 L HN 0.535 8.739 8.230 -0.043 0.000 0.441 76 c N -3.944 114.825 118.600 0.281 0.000 2.626 76 c HA -0.084 nan 4.570 nan 0.000 0.266 76 c C -0.366 173.789 174.090 0.108 0.000 1.317 76 c CA -0.384 56.068 56.329 0.204 0.000 1.716 76 c CB -1.699 40.936 42.510 0.209 0.000 1.819 76 c HN -0.127 8.185 8.230 0.316 0.109 0.578 77 N N -0.863 117.888 118.700 0.085 0.000 2.696 77 N HA -0.401 nan 4.740 nan 0.000 0.256 77 N C -1.663 173.864 175.510 0.029 0.000 1.031 77 N CA 0.951 54.028 53.050 0.045 0.000 0.730 77 N CB -1.592 36.919 38.487 0.039 0.000 0.894 77 N HN -0.191 8.122 8.380 0.098 0.126 0.544 78 I N -8.360 112.224 120.570 0.024 0.000 2.827 78 I HA 0.646 nan 4.170 nan 0.000 0.298 78 I C -2.787 173.315 176.117 -0.025 0.000 1.235 78 I CA -3.181 58.120 61.300 0.002 0.000 1.021 78 I CB 3.250 41.253 38.000 0.004 0.000 1.259 78 I HN -0.162 8.374 8.210 0.034 -0.305 0.427 79 P HA 0.159 nan 4.420 nan 0.000 0.271 79 P C 0.450 177.662 177.300 -0.146 0.000 1.216 79 P CA -0.614 62.435 63.100 -0.085 0.000 0.776 79 P CB 0.298 31.960 31.700 -0.064 0.000 0.881 80 c N 3.124 121.557 118.600 -0.278 0.000 2.419 80 c HA -0.302 nan 4.570 nan 0.000 0.281 80 c C 2.321 176.151 174.090 -0.434 0.000 1.336 80 c CA 3.391 59.390 56.329 -0.550 0.000 1.770 80 c CB -1.373 40.404 42.510 -1.222 0.000 1.929 80 c HN 0.677 8.641 8.230 -0.261 0.110 0.509 81 S N 0.785 116.339 115.700 -0.243 0.000 2.419 81 S HA -0.316 nan 4.470 nan 0.000 0.235 81 S C 1.635 176.217 174.600 -0.030 0.000 1.019 81 S CA 3.383 61.538 58.200 -0.075 0.000 0.982 81 S CB -0.979 62.202 63.200 -0.031 0.000 0.789 81 S HN 0.195 8.351 8.310 -0.224 0.019 0.490 82 A N 2.337 125.128 122.820 -0.048 0.000 1.978 82 A HA -0.179 nan 4.320 nan 0.000 0.220 82 A C 1.902 179.484 177.584 -0.003 0.000 1.170 82 A CA 2.522 54.547 52.037 -0.020 0.000 0.636 82 A CB -0.678 18.306 19.000 -0.026 0.000 0.810 82 A HN -0.312 7.666 8.150 -0.078 0.126 0.448 83 L N -4.090 117.132 121.223 -0.002 0.000 2.610 83 L HA -0.159 nan 4.340 nan 0.000 0.232 83 L C 0.275 177.196 176.870 0.084 0.000 1.149 83 L CA 1.010 55.874 54.840 0.041 0.000 0.872 83 L CB -0.408 41.696 42.059 0.074 0.000 0.992 83 L HN -0.442 7.622 8.230 -0.041 0.141 0.447 84 L N -5.186 116.089 121.223 0.088 0.000 2.640 84 L HA 0.029 nan 4.340 nan 0.000 0.230 84 L C 0.090 177.011 176.870 0.085 0.000 1.123 84 L CA -0.883 54.023 54.840 0.110 0.000 0.900 84 L CB -0.079 42.059 42.059 0.132 0.000 1.146 84 L HN -0.500 7.578 8.230 0.061 0.188 0.484 85 S N 0.010 115.748 115.700 0.063 0.000 2.569 85 S HA -0.129 nan 4.470 nan 0.000 0.274 85 S C 0.711 175.361 174.600 0.083 0.000 1.353 85 S CA 0.386 58.620 58.200 0.057 0.000 1.023 85 S CB 1.283 64.504 63.200 0.036 0.000 0.876 85 S HN -0.762 7.514 8.310 0.052 0.065 0.540 86 S N 1.888 117.631 115.700 0.072 0.000 2.423 86 S HA -0.146 nan 4.470 nan 0.000 0.231 86 S C -0.187 174.506 174.600 0.155 0.000 1.014 86 S CA 1.566 59.823 58.200 0.094 0.000 0.965 86 S CB 0.090 63.297 63.200 0.011 0.000 0.785 86 S HN 0.110 8.449 8.310 0.048 0.000 0.495 87 D N 2.077 122.533 120.400 0.095 0.000 2.325 87 D HA 0.077 nan 4.640 nan 0.000 0.251 87 D C 0.251 176.564 176.300 0.021 0.000 1.196 87 D CA -0.592 53.456 54.000 0.081 0.000 0.866 87 D CB 0.712 41.541 40.800 0.049 0.000 1.101 87 D HN -0.675 7.709 8.370 0.065 0.026 0.476 88 I N 0.512 121.056 120.570 -0.042 0.000 3.564 88 I HA 0.070 nan 4.170 nan 0.000 0.294 88 I C 0.889 176.808 176.117 -0.330 0.000 1.289 88 I CA 0.375 61.562 61.300 -0.189 0.000 1.325 88 I CB -0.484 37.327 38.000 -0.316 0.000 1.039 88 I HN 0.156 8.376 8.210 0.016 0.000 0.474 89 T N 3.971 118.330 114.554 -0.324 0.000 2.653 89 T HA -0.464 nan 4.350 nan 0.000 0.268 89 T C 1.291 175.873 174.700 -0.195 0.000 1.035 89 T CA 5.633 67.542 62.100 -0.319 0.000 1.154 89 T CB -0.957 67.875 68.868 -0.061 0.000 0.862 89 T HN 0.138 8.504 8.240 -0.191 -0.240 0.441 90 A N -0.449 122.302 122.820 -0.115 0.000 1.902 90 A HA -0.293 nan 4.320 nan 0.000 0.217 90 A C 1.863 179.392 177.584 -0.092 0.000 1.181 90 A CA 3.299 55.289 52.037 -0.077 0.000 0.623 90 A CB -0.871 18.105 19.000 -0.039 0.000 0.818 90 A HN 0.205 8.298 8.150 -0.094 0.000 0.443 91 S N -1.359 114.277 115.700 -0.107 0.000 2.368 91 S HA -0.315 nan 4.470 nan 0.000 0.225 91 S C 2.130 176.627 174.600 -0.171 0.000 1.030 91 S CA 4.166 62.306 58.200 -0.099 0.000 0.999 91 S CB -0.182 62.966 63.200 -0.088 0.000 0.844 91 S HN -0.227 8.016 8.310 -0.112 0.000 0.459 92 V N 2.658 122.409 119.914 -0.272 0.000 2.261 92 V HA -0.483 nan 4.120 nan 0.000 0.246 92 V C 1.710 177.611 176.094 -0.321 0.000 1.047 92 V CA 4.771 66.852 62.300 -0.366 0.000 1.015 92 V CB -0.771 30.779 31.823 -0.455 0.000 0.642 92 V HN 0.371 8.383 8.190 -0.296 0.000 0.446 93 N N -1.339 117.223 118.700 -0.231 0.000 2.104 93 N HA -0.274 nan 4.740 nan 0.000 0.190 93 N C 2.088 177.513 175.510 -0.143 0.000 1.024 93 N CA 2.897 55.842 53.050 -0.176 0.000 0.853 93 N CB -0.545 37.882 38.487 -0.100 0.000 1.008 93 N HN 0.128 8.379 8.380 -0.216 0.000 0.424 94 c N 0.232 118.766 118.600 -0.109 0.000 2.466 94 c HA -0.150 nan 4.570 nan 0.000 0.278 94 c C 1.417 175.408 174.090 -0.165 0.000 1.288 94 c CA 2.493 58.770 56.329 -0.087 0.000 1.722 94 c CB -2.002 40.488 42.510 -0.032 0.000 2.017 94 c HN -0.162 8.003 8.230 -0.108 0.000 0.488 95 A N 0.631 123.379 122.820 -0.121 0.000 1.908 95 A HA -0.440 nan 4.320 nan 0.000 0.218 95 A C 1.681 179.251 177.584 -0.024 0.000 1.181 95 A CA 3.511 55.563 52.037 0.025 0.000 0.627 95 A CB -0.917 18.059 19.000 -0.040 0.000 0.818 95 A HN 0.294 8.367 8.150 -0.127 0.000 0.445 96 K N -2.792 117.461 120.400 -0.245 0.000 2.103 96 K HA -0.378 nan 4.320 nan 0.000 0.207 96 K C 2.310 178.901 176.600 -0.014 0.000 1.048 96 K CA 3.482 59.598 56.287 -0.286 0.000 0.930 96 K CB -0.238 31.900 32.500 -0.604 0.000 0.716 96 K HN -0.114 7.946 8.250 -0.317 0.000 0.444 97 K N -0.804 119.559 120.400 -0.063 0.000 2.057 97 K HA -0.234 nan 4.320 nan 0.000 0.206 97 K C 1.867 178.393 176.600 -0.123 0.000 1.050 97 K CA 2.576 58.856 56.287 -0.011 0.000 0.935 97 K CB -0.197 32.325 32.500 0.036 0.000 0.715 97 K HN -0.829 7.268 8.250 -0.112 0.086 0.439 98 I N -1.858 118.453 120.570 -0.432 0.000 2.142 98 I HA -0.425 nan 4.170 nan 0.000 0.240 98 I C 2.269 178.244 176.117 -0.236 0.000 1.078 98 I CA 3.767 64.660 61.300 -0.678 0.000 1.343 98 I CB 0.237 37.607 38.000 -1.050 0.000 1.046 98 I HN -0.324 7.634 8.210 -0.421 0.000 0.405 99 V N -0.534 119.391 119.914 0.019 0.000 2.913 99 V HA -0.358 nan 4.120 nan 0.000 0.260 99 V C 0.438 176.608 176.094 0.128 0.000 1.098 99 V CA 3.273 65.646 62.300 0.122 0.000 1.121 99 V CB -0.694 31.342 31.823 0.354 0.000 0.714 99 V HN 0.135 8.394 8.190 0.114 0.000 0.487 100 S N -2.855 112.928 115.700 0.140 0.000 2.558 100 S HA -0.149 nan 4.470 nan 0.000 0.217 100 S C 0.281 174.927 174.600 0.077 0.000 0.975 100 S CA 1.406 59.683 58.200 0.128 0.000 0.912 100 S CB -0.167 63.130 63.200 0.162 0.000 0.776 100 S HN -0.669 7.586 8.310 0.129 0.133 0.526 101 D N -0.936 119.494 120.400 0.050 0.000 2.310 101 D HA -0.099 nan 4.640 nan 0.000 0.212 101 D C 0.496 176.805 176.300 0.016 0.000 0.965 101 D CA 1.015 55.044 54.000 0.049 0.000 0.879 101 D CB 0.545 41.388 40.800 0.071 0.000 0.921 101 D HN -0.414 7.782 8.370 0.021 0.187 0.510 102 G N -1.955 106.855 108.800 0.017 0.000 3.134 102 G HA2 -0.203 nan 3.960 nan 0.000 0.195 102 G HA3 -0.203 nan 3.960 nan 0.000 0.195 102 G C 0.462 175.372 174.900 0.016 0.000 1.054 102 G CA 0.087 45.194 45.100 0.013 0.000 0.828 102 G HN -0.129 8.134 8.290 0.027 0.043 0.462 103 N N 2.522 121.221 118.700 -0.002 0.000 2.235 103 N HA 0.160 nan 4.740 nan 0.000 0.209 103 N C 0.311 175.834 175.510 0.022 0.000 1.122 103 N CA -0.691 52.366 53.050 0.011 0.000 0.845 103 N CB 0.322 38.801 38.487 -0.013 0.000 1.004 103 N HN 0.146 8.511 8.380 -0.024 0.000 0.499 104 G N -0.272 108.543 108.800 0.025 0.000 2.582 104 G HA2 -0.492 nan 3.960 nan 0.000 0.288 104 G HA3 -0.492 nan 3.960 nan 0.000 0.288 104 G C 0.541 175.298 174.900 -0.238 0.000 1.247 104 G CA 0.552 45.661 45.100 0.015 0.000 0.972 104 G HN -0.390 7.856 8.290 0.028 0.062 0.557 105 M N 3.122 122.315 119.600 -0.680 0.000 2.659 105 M HA -0.259 nan 4.480 nan 0.000 0.243 105 M C 1.788 177.917 176.300 -0.285 0.000 1.111 105 M CA 1.811 56.574 55.300 -0.894 0.000 1.070 105 M CB -0.260 30.876 32.600 -2.440 0.000 1.525 105 M HN -0.196 7.652 8.290 -0.736 0.000 0.517 106 N N 1.477 120.189 118.700 0.021 0.000 2.519 106 N HA -0.291 nan 4.740 nan 0.000 0.186 106 N C 0.590 176.155 175.510 0.093 0.000 1.062 106 N CA 3.476 56.685 53.050 0.266 0.000 0.910 106 N CB -0.664 37.952 38.487 0.216 0.000 0.958 106 N HN -0.331 7.975 8.380 -0.024 0.060 0.445 107 A N -0.453 122.306 122.820 -0.103 0.000 2.076 107 A HA -0.181 nan 4.320 nan 0.000 0.220 107 A C -0.030 177.321 177.584 -0.387 0.000 1.160 107 A CA 1.480 53.317 52.037 -0.334 0.000 0.653 107 A CB -0.070 18.507 19.000 -0.706 0.000 0.801 107 A HN -0.649 7.379 8.150 -0.140 0.039 0.455 108 W N -1.719 119.575 121.300 -0.010 0.000 2.294 108 W HA 0.111 nan 4.660 nan 0.000 0.314 108 W C 0.198 176.787 176.519 0.117 0.000 1.044 108 W CA -0.035 57.334 57.345 0.039 0.000 1.284 108 W CB 0.514 29.974 29.460 0.001 0.000 1.231 108 W HN -0.285 7.895 8.180 0.256 0.153 0.419 109 V N 6.855 126.904 119.914 0.226 0.000 2.407 109 V HA -0.517 nan 4.120 nan 0.000 0.248 109 V C 1.211 177.394 176.094 0.147 0.000 1.055 109 V CA 4.341 66.734 62.300 0.155 0.000 1.049 109 V CB -0.531 31.348 31.823 0.092 0.000 0.662 109 V HN 0.826 9.119 8.190 0.172 0.000 0.455 110 A N -0.697 122.229 122.820 0.177 0.000 1.968 110 A HA -0.180 nan 4.320 nan 0.000 0.217 110 A C 1.304 178.957 177.584 0.114 0.000 1.169 110 A CA 3.236 55.336 52.037 0.105 0.000 0.638 110 A CB -0.543 18.541 19.000 0.141 0.000 0.812 110 A HN -0.412 8.105 8.150 0.230 -0.229 0.446 111 W N -0.413 120.919 121.300 0.054 0.000 2.355 111 W HA -0.382 nan 4.660 nan 0.000 0.309 111 W C 1.351 177.873 176.519 0.005 0.000 1.206 111 W CA 3.958 61.306 57.345 0.004 0.000 1.284 111 W CB 0.026 29.465 29.460 -0.037 0.000 1.145 111 W HN -0.915 7.520 8.180 0.425 0.000 0.502 112 R N -1.356 119.200 120.500 0.094 0.000 2.081 112 R HA -0.401 nan 4.340 nan 0.000 0.235 112 R C 1.803 177.968 176.300 -0.225 0.000 1.131 112 R CA 3.132 59.161 56.100 -0.120 0.000 0.960 112 R CB -0.291 30.081 30.300 0.120 0.000 0.856 112 R HN -0.370 8.120 8.270 0.366 0.000 0.436 113 N N -4.333 114.283 118.700 -0.140 0.000 2.424 113 N HA -0.012 nan 4.740 nan 0.000 0.178 113 N C 0.761 176.136 175.510 -0.224 0.000 1.060 113 N CA 1.815 54.771 53.050 -0.156 0.000 0.901 113 N CB 0.633 39.057 38.487 -0.106 0.000 0.979 113 N HN -0.241 8.098 8.380 -0.068 0.000 0.451 114 R N -4.113 116.218 120.500 -0.281 0.000 2.556 114 R HA 0.345 nan 4.340 nan 0.000 0.276 114 R C -0.080 176.082 176.300 -0.230 0.000 0.931 114 R CA 0.875 56.765 56.100 -0.350 0.000 1.061 114 R CB 1.925 31.806 30.300 -0.697 0.000 1.432 114 R HN -0.101 8.010 8.270 -0.265 0.000 0.547 115 c N -1.886 116.532 118.600 -0.303 0.000 2.478 115 c HA 0.267 nan 4.570 nan 0.000 0.397 115 c C -0.577 173.239 174.090 -0.457 0.000 1.360 115 c CA 0.202 56.372 56.329 -0.265 0.000 2.191 115 c CB 1.951 44.310 42.510 -0.252 0.000 2.654 115 c HN -0.140 7.732 8.230 -0.423 0.104 0.548 116 K N 2.103 121.922 120.400 -0.968 0.000 2.504 116 K HA -0.339 nan 4.320 nan 0.000 0.278 116 K C -0.012 176.375 176.600 -0.356 0.000 1.025 116 K CA 2.358 58.121 56.287 -0.874 0.000 1.093 116 K CB 0.146 32.004 32.500 -1.070 0.000 0.873 116 K HN 0.005 7.543 8.250 -1.186 0.000 0.483 117 G N 3.254 111.945 108.800 -0.182 0.000 2.155 117 G HA2 -0.297 nan 3.960 nan 0.000 0.257 117 G HA3 -0.297 nan 3.960 nan 0.000 0.257 117 G C -0.872 173.999 174.900 -0.047 0.000 0.983 117 G CA 0.161 45.212 45.100 -0.082 0.000 0.676 117 G HN 0.431 8.639 8.290 -0.138 0.000 0.528 118 T N -2.774 111.762 114.554 -0.030 0.000 2.937 118 T HA 0.196 nan 4.350 nan 0.000 0.283 118 T C -1.242 173.497 174.700 0.066 0.000 1.012 118 T CA -2.066 60.047 62.100 0.022 0.000 0.997 118 T CB 2.761 71.662 68.868 0.055 0.000 1.136 118 T HN -0.289 7.871 8.240 -0.057 0.046 0.551 119 D N 0.999 121.441 120.400 0.070 0.000 2.545 119 D HA 0.031 nan 4.640 nan 0.000 0.227 119 D C 1.088 177.470 176.300 0.137 0.000 1.150 119 D CA -0.822 53.223 54.000 0.075 0.000 1.046 119 D CB -1.338 39.481 40.800 0.031 0.000 1.098 119 D HN 0.182 8.585 8.370 0.054 0.000 0.502 120 V N 0.034 120.074 119.914 0.210 0.000 3.078 120 V HA -0.210 nan 4.120 nan 0.000 0.265 120 V C 1.550 177.841 176.094 0.329 0.000 1.122 120 V CA 1.920 64.445 62.300 0.375 0.000 1.141 120 V CB -0.753 31.263 31.823 0.322 0.000 0.735 120 V HN -0.301 7.963 8.190 0.168 0.027 0.498 121 Q N 1.077 120.986 119.800 0.182 0.000 2.170 121 Q HA -0.320 nan 4.340 nan 0.000 0.203 121 Q C 2.318 178.367 176.000 0.083 0.000 0.976 121 Q CA 2.834 58.715 55.803 0.130 0.000 0.858 121 Q CB -1.223 27.563 28.738 0.079 0.000 0.907 121 Q HN 0.154 8.463 8.270 0.148 0.050 0.433 122 A N -0.247 122.574 122.820 0.001 0.000 1.986 122 A HA -0.192 nan 4.320 nan 0.000 0.220 122 A C 2.163 179.619 177.584 -0.214 0.000 1.171 122 A CA 2.463 54.409 52.037 -0.152 0.000 0.640 122 A CB -0.967 17.855 19.000 -0.296 0.000 0.811 122 A HN -0.435 7.709 8.150 0.019 0.017 0.451 123 W N -2.585 118.755 121.300 0.068 0.000 2.525 123 W HA -0.217 nan 4.660 nan 0.000 0.259 123 W C 1.408 177.961 176.519 0.057 0.000 1.253 123 W CA 2.600 59.989 57.345 0.074 0.000 1.262 123 W CB 0.245 29.762 29.460 0.095 0.000 1.122 123 W HN -0.397 7.735 8.180 0.159 0.143 0.607 124 I N -7.271 113.426 120.570 0.211 0.000 4.082 124 I HA 0.280 nan 4.170 nan 0.000 0.337 124 I C -0.914 175.245 176.117 0.071 0.000 1.352 124 I CA -1.347 60.035 61.300 0.136 0.000 1.097 124 I CB 0.649 38.726 38.000 0.128 0.000 1.048 124 I HN -0.324 7.857 8.210 0.186 0.141 0.393 125 R N 2.038 122.560 120.500 0.038 0.000 2.623 125 R HA -0.239 nan 4.340 nan 0.000 0.271 125 R C 1.035 177.340 176.300 0.008 0.000 1.043 125 R CA 1.888 57.995 56.100 0.012 0.000 1.083 125 R CB 0.026 30.316 30.300 -0.016 0.000 0.974 125 R HN -0.635 7.534 8.270 0.027 0.117 0.436 126 G N 2.851 111.656 108.800 0.008 0.000 2.199 126 G HA2 -0.369 nan 3.960 nan 0.000 0.254 126 G HA3 -0.369 nan 3.960 nan 0.000 0.254 126 G C -0.556 174.352 174.900 0.013 0.000 0.982 126 G CA 0.293 45.397 45.100 0.007 0.000 0.632 126 G HN 0.495 8.790 8.290 0.010 0.000 0.529 127 c N 0.699 119.311 118.600 0.020 0.000 2.452 127 c HA 0.013 nan 4.570 nan 0.000 0.379 127 c C 0.293 174.393 174.090 0.017 0.000 1.275 127 c CA -0.454 55.887 56.329 0.020 0.000 2.056 127 c CB -0.050 42.476 42.510 0.028 0.000 2.506 127 c HN -0.284 7.891 8.230 0.026 0.070 0.560 128 R N 5.548 126.056 120.500 0.012 0.000 2.351 128 R HA 0.073 nan 4.340 nan 0.000 0.321 128 R C -1.169 175.137 176.300 0.011 0.000 1.182 128 R CA 0.356 56.462 56.100 0.010 0.000 1.011 128 R CB -0.587 29.717 30.300 0.007 0.000 1.048 128 R HN 0.363 8.640 8.270 0.011 0.000 0.490 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L CA 0.000 54.847 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 8.239 8.230 0.015 0.000 0.502