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 2vvp_1_E DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPGA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.960 174.900 0.100 0.000 0.946 3 G CA 0.000 45.048 45.100 -0.087 0.000 0.502 4 M N 0.655 120.464 119.600 0.349 0.000 2.363 4 M HA 0.497 4.977 4.480 0.001 0.000 0.343 4 M C 0.320 176.662 176.300 0.070 0.000 1.165 4 M CA -0.855 54.535 55.300 0.150 0.000 1.046 4 M CB 1.572 34.197 32.600 0.042 0.000 1.648 4 M HN 0.639 nan 8.290 nan 0.000 0.452 5 R N 1.718 122.212 120.500 -0.011 0.000 2.347 5 R HA 0.517 4.857 4.340 0.001 0.000 0.304 5 R C -1.521 174.688 176.300 -0.152 0.000 1.072 5 R CA -0.132 55.903 56.100 -0.108 0.000 0.980 5 R CB 0.491 30.707 30.300 -0.139 0.000 0.986 5 R HN 0.542 nan 8.270 nan 0.000 0.448 6 V N 6.319 126.109 119.914 -0.206 0.000 2.443 6 V HA 0.249 4.369 4.120 0.001 0.000 0.293 6 V C -1.092 174.881 176.094 -0.203 0.000 1.021 6 V CA -0.825 61.406 62.300 -0.116 0.000 0.848 6 V CB 1.285 33.094 31.823 -0.024 0.000 0.998 6 V HN 0.676 nan 8.190 nan 0.000 0.424 7 Y N 5.262 125.603 120.300 0.069 0.000 2.365 7 Y HA 0.584 5.134 4.550 0.001 0.000 0.340 7 Y C -0.000 175.938 175.900 0.064 0.000 1.016 7 Y CA -0.309 57.829 58.100 0.064 0.000 1.196 7 Y CB 1.016 39.514 38.460 0.063 0.000 1.167 7 Y HN 0.459 nan 8.280 nan 0.000 0.509 8 L N 3.141 124.472 121.223 0.179 0.000 2.334 8 L HA 0.840 5.180 4.340 0.001 0.000 0.276 8 L C 0.386 177.336 176.870 0.132 0.000 1.014 8 L CA -0.313 54.599 54.840 0.121 0.000 0.815 8 L CB 1.973 44.069 42.059 0.061 0.000 1.268 8 L HN 0.747 nan 8.230 nan 0.000 0.428 9 G N 1.067 109.936 108.800 0.115 0.000 2.620 9 G HA2 0.873 4.834 3.960 0.001 0.000 0.301 9 G HA3 0.873 4.834 3.960 0.001 0.000 0.301 9 G C -1.865 173.076 174.900 0.067 0.000 1.347 9 G CA -0.360 44.821 45.100 0.134 0.000 0.971 9 G HN 0.822 nan 8.290 nan 0.000 0.488 10 A N 1.444 124.241 122.820 -0.038 0.000 2.594 10 A HA 0.704 5.024 4.320 0.001 0.000 0.296 10 A C -0.798 176.609 177.584 -0.296 0.000 1.061 10 A CA -0.584 51.405 52.037 -0.081 0.000 0.689 10 A CB 1.585 20.555 19.000 -0.050 0.000 1.280 10 A HN 0.945 nan 8.150 nan 0.000 0.406 11 D N 0.264 120.590 120.400 -0.124 0.000 2.478 11 D HA 0.156 4.797 4.640 0.001 0.000 0.269 11 D C 1.429 177.627 176.300 -0.169 0.000 1.232 11 D CA 0.299 54.209 54.000 -0.151 0.000 1.059 11 D CB -0.104 40.710 40.800 0.023 0.000 1.104 11 D HN 0.742 nan 8.370 nan 0.000 0.566 12 H N -1.238 117.783 119.070 -0.083 0.000 2.390 12 H HA -0.132 4.424 4.556 0.001 0.000 0.298 12 H C 1.444 176.863 175.328 0.152 0.000 1.106 12 H CA 1.741 57.719 56.048 -0.117 0.000 1.297 12 H CB -0.649 28.840 29.762 -0.455 0.000 1.375 12 H HN 0.446 nan 8.280 nan 0.000 0.509 13 A N 0.957 123.570 122.820 -0.345 0.000 2.067 13 A HA 0.128 4.448 4.320 0.001 0.000 0.217 13 A C 2.593 180.180 177.584 0.004 0.000 1.156 13 A CA 0.920 52.915 52.037 -0.070 0.000 0.683 13 A CB -0.569 18.327 19.000 -0.173 0.000 0.808 13 A HN 0.601 nan 8.150 nan 0.000 0.455 14 G N -2.735 106.054 108.800 -0.018 0.000 3.159 14 G HA2 0.153 4.113 3.960 0.001 0.000 0.232 14 G HA3 0.153 4.113 3.960 0.001 0.000 0.232 14 G C 1.059 175.986 174.900 0.044 0.000 1.116 14 G CA 0.556 45.660 45.100 0.006 0.000 0.767 14 G HN 0.453 nan 8.290 nan 0.000 0.547 15 Y N 1.763 122.065 120.300 0.002 0.000 2.114 15 Y HA -0.134 4.417 4.550 0.001 0.000 0.284 15 Y C 2.545 178.467 175.900 0.035 0.000 1.143 15 Y CA 2.018 60.130 58.100 0.019 0.000 1.135 15 Y CB 0.185 38.709 38.460 0.106 0.000 0.980 15 Y HN 0.165 nan 8.280 nan 0.000 0.499 16 E N 0.096 120.277 120.200 -0.032 0.000 2.077 16 E HA -0.204 4.147 4.350 0.001 0.000 0.193 16 E C 2.207 178.708 176.600 -0.166 0.000 0.989 16 E CA 1.307 57.614 56.400 -0.156 0.000 0.800 16 E CB -0.708 28.991 29.700 0.000 0.000 0.746 16 E HN 0.487 nan 8.360 nan 0.000 0.452 17 L N 1.749 122.919 121.223 -0.088 0.000 2.056 17 L HA -0.136 4.205 4.340 0.001 0.000 0.207 17 L C 2.350 179.161 176.870 -0.098 0.000 1.078 17 L CA 1.835 56.633 54.840 -0.071 0.000 0.749 17 L CB -0.469 41.572 42.059 -0.029 0.000 0.901 17 L HN -0.030 nan 8.230 nan 0.000 0.433 18 K N -1.176 119.149 120.400 -0.125 0.000 2.044 18 K HA -0.249 4.071 4.320 0.001 0.000 0.210 18 K C 2.054 178.563 176.600 -0.151 0.000 1.049 18 K CA 1.780 57.994 56.287 -0.122 0.000 0.927 18 K CB -0.063 32.364 32.500 -0.121 0.000 0.713 18 K HN 0.351 nan 8.250 nan 0.000 0.443 19 Q N 0.432 120.070 119.800 -0.269 0.000 2.084 19 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 19 Q C 2.118 178.050 176.000 -0.113 0.000 0.978 19 Q CA 1.246 56.912 55.803 -0.228 0.000 0.844 19 Q CB -0.242 28.282 28.738 -0.357 0.000 0.898 19 Q HN 0.331 nan 8.270 nan 0.000 0.426 20 R N 0.309 120.749 120.500 -0.099 0.000 2.081 20 R HA -0.021 4.320 4.340 0.001 0.000 0.235 20 R C 2.385 178.686 176.300 0.003 0.000 1.131 20 R CA 0.891 56.965 56.100 -0.042 0.000 0.960 20 R CB -0.688 29.582 30.300 -0.049 0.000 0.856 20 R HN 0.340 nan 8.270 nan 0.000 0.436 21 I N 0.621 121.185 120.570 -0.010 0.000 2.315 21 I HA -0.231 3.940 4.170 0.001 0.000 0.248 21 I C 2.373 178.530 176.117 0.067 0.000 1.117 21 I CA 1.047 62.371 61.300 0.040 0.000 1.404 21 I CB -0.260 37.745 38.000 0.007 0.000 1.071 21 I HN 0.030 nan 8.210 nan 0.000 0.419 22 I N 0.606 121.186 120.570 0.017 0.000 2.163 22 I HA -0.308 3.862 4.170 0.001 0.000 0.243 22 I C 2.648 178.783 176.117 0.029 0.000 1.085 22 I CA 1.448 62.758 61.300 0.015 0.000 1.347 22 I CB -0.293 37.702 38.000 -0.010 0.000 1.044 22 I HN 0.225 nan 8.210 nan 0.000 0.408 23 E N 0.536 120.753 120.200 0.029 0.000 2.077 23 E HA -0.306 4.044 4.350 0.001 0.000 0.193 23 E C 2.068 178.705 176.600 0.062 0.000 0.989 23 E CA 1.735 58.155 56.400 0.034 0.000 0.800 23 E CB -0.286 29.430 29.700 0.026 0.000 0.746 23 E HN 0.521 nan 8.360 nan 0.000 0.452 24 H N -0.298 118.773 119.070 0.001 0.000 2.353 24 H HA -0.019 4.538 4.556 0.001 0.000 0.300 24 H C 1.968 177.324 175.328 0.047 0.000 1.090 24 H CA 2.027 58.085 56.048 0.016 0.000 1.327 24 H CB -0.260 29.507 29.762 0.009 0.000 1.383 24 H HN 0.195 nan 8.280 nan 0.000 0.508 25 L N 0.026 121.265 121.223 0.027 0.000 2.093 25 L HA -0.153 4.187 4.340 0.001 0.000 0.208 25 L C 2.518 179.402 176.870 0.023 0.000 1.085 25 L CA 1.413 56.276 54.840 0.038 0.000 0.755 25 L CB -0.297 41.804 42.059 0.069 0.000 0.904 25 L HN 0.279 nan 8.230 nan 0.000 0.435 26 K N -0.213 120.185 120.400 -0.003 0.000 2.032 26 K HA -0.227 4.094 4.320 0.001 0.000 0.209 26 K C 2.145 178.710 176.600 -0.058 0.000 1.048 26 K CA 1.533 57.807 56.287 -0.021 0.000 0.927 26 K CB -0.173 32.320 32.500 -0.012 0.000 0.712 26 K HN 0.369 nan 8.250 nan 0.000 0.441 27 Q N -0.151 119.604 119.800 -0.076 0.000 2.170 27 Q HA -0.105 4.235 4.340 0.001 0.000 0.203 27 Q C 1.602 177.521 176.000 -0.135 0.000 0.976 27 Q CA 1.749 57.497 55.803 -0.092 0.000 0.858 27 Q CB -0.009 28.683 28.738 -0.076 0.000 0.907 27 Q HN 0.432 nan 8.270 nan 0.000 0.433 28 T N -3.808 110.632 114.554 -0.190 0.000 3.163 28 T HA 0.379 4.729 4.350 0.001 0.000 0.252 28 T C 1.068 175.601 174.700 -0.278 0.000 1.056 28 T CA 0.256 62.239 62.100 -0.195 0.000 0.947 28 T CB 0.691 69.429 68.868 -0.216 0.000 1.016 28 T HN 0.395 nan 8.240 nan 0.000 0.554 29 G N 1.177 109.826 108.800 -0.251 0.000 2.141 29 G HA2 -0.183 3.777 3.960 0.001 0.000 0.231 29 G HA3 -0.183 3.777 3.960 0.001 0.000 0.231 29 G C -0.080 174.577 174.900 -0.406 0.000 0.984 29 G CA -0.163 44.749 45.100 -0.314 0.000 0.660 29 G HN 0.686 nan 8.290 nan 0.000 0.525 30 H N -0.166 118.861 119.070 -0.072 0.000 2.570 30 H HA 0.594 5.151 4.556 0.001 0.000 0.342 30 H C -0.185 175.107 175.328 -0.061 0.000 1.245 30 H CA -0.390 55.620 56.048 -0.062 0.000 1.318 30 H CB 1.436 31.165 29.762 -0.056 0.000 1.694 30 H HN 0.273 nan 8.280 nan 0.000 0.592 31 E N 2.486 122.729 120.200 0.072 0.000 2.683 31 E HA 0.225 4.576 4.350 0.001 0.000 0.224 31 E C -2.626 173.941 176.600 -0.055 0.000 1.046 31 E CA -2.033 54.360 56.400 -0.011 0.000 0.811 31 E CB 0.789 30.466 29.700 -0.038 0.000 1.296 31 E HN 0.300 nan 8.360 nan 0.000 0.421 32 P HA 0.202 nan 4.420 nan 0.000 0.275 32 P C -0.442 176.815 177.300 -0.072 0.000 1.227 32 P CA -0.055 63.014 63.100 -0.052 0.000 0.781 32 P CB 1.148 32.844 31.700 -0.008 0.000 0.906 33 I N 2.270 122.776 120.570 -0.106 0.000 2.439 33 I HA 0.230 4.400 4.170 0.001 0.000 0.285 33 I C 0.059 176.213 176.117 0.062 0.000 1.021 33 I CA -0.604 60.669 61.300 -0.045 0.000 1.091 33 I CB 1.777 39.694 38.000 -0.138 0.000 1.242 33 I HN 0.173 nan 8.210 nan 0.000 0.439 34 D N 5.361 125.809 120.400 0.079 0.000 2.347 34 D HA 0.198 4.839 4.640 0.001 0.000 0.235 34 D C 0.450 176.836 176.300 0.142 0.000 1.149 34 D CA -0.292 53.767 54.000 0.098 0.000 0.850 34 D CB 1.294 42.138 40.800 0.073 0.000 1.061 34 D HN 0.546 nan 8.370 nan 0.000 0.487 35 C N 3.204 122.609 119.300 0.175 0.000 2.626 35 C HA 0.542 5.002 4.460 0.001 0.000 0.266 35 C C 1.217 176.358 174.990 0.252 0.000 1.317 35 C CA 0.397 59.538 59.018 0.205 0.000 1.716 35 C CB -1.415 26.455 27.740 0.216 0.000 1.819 35 C HN 0.855 nan 8.230 nan 0.000 0.578 36 G N 0.102 109.014 108.800 0.187 0.000 2.619 36 G HA2 0.356 4.316 3.960 0.001 0.000 0.686 36 G HA3 0.356 4.316 3.960 0.001 0.000 0.686 36 G C -0.500 174.248 174.900 -0.253 0.000 1.256 36 G CA -0.516 44.659 45.100 0.124 0.000 0.826 36 G HN 0.796 nan 8.290 nan 0.000 0.619 37 A N -0.269 122.068 122.820 -0.804 0.000 2.425 37 A HA 0.647 4.967 4.320 0.001 0.000 0.249 37 A C 1.567 179.149 177.584 -0.004 0.000 1.084 37 A CA 0.364 52.102 52.037 -0.497 0.000 0.781 37 A CB 0.364 18.982 19.000 -0.636 0.000 1.019 37 A HN 1.316 nan 8.150 nan 0.000 0.490 38 L N 0.970 122.231 121.223 0.062 0.000 2.418 38 L HA 0.102 4.442 4.340 0.001 0.000 0.218 38 L C 1.341 178.303 176.870 0.152 0.000 1.125 38 L CA 0.751 55.682 54.840 0.151 0.000 0.835 38 L CB -0.373 41.755 42.059 0.115 0.000 0.953 38 L HN 0.924 nan 8.230 nan 0.000 0.454 39 R N -2.433 118.001 120.500 -0.110 0.000 2.817 39 R HA 0.238 4.579 4.340 0.001 0.000 0.268 39 R C -1.215 174.593 176.300 -0.820 0.000 1.027 39 R CA -0.854 55.002 56.100 -0.406 0.000 0.928 39 R CB 0.670 30.896 30.300 -0.122 0.000 1.228 39 R HN -0.209 nan 8.270 nan 0.000 0.469 40 Y N 1.648 121.349 120.300 -0.999 0.000 2.496 40 Y HA 0.188 4.738 4.550 0.001 0.000 0.334 40 Y C -0.815 174.919 175.900 -0.277 0.000 1.080 40 Y CA 0.419 58.126 58.100 -0.654 0.000 1.355 40 Y CB 0.797 39.044 38.460 -0.356 0.000 1.193 40 Y HN 0.641 nan 8.280 nan 0.000 0.523 41 D N 5.247 125.270 120.400 -0.628 0.000 2.473 41 D HA 0.295 4.936 4.640 0.001 0.000 0.253 41 D C 0.421 176.299 176.300 -0.704 0.000 1.233 41 D CA -0.016 53.700 54.000 -0.472 0.000 0.908 41 D CB 1.507 42.180 40.800 -0.212 0.000 1.170 41 D HN 0.731 nan 8.370 nan 0.000 0.558 42 A N 3.497 125.833 122.820 -0.807 0.000 2.076 42 A HA -0.149 4.171 4.320 0.001 0.000 0.220 42 A C 1.204 178.248 177.584 -0.899 0.000 1.160 42 A CA 1.271 52.809 52.037 -0.832 0.000 0.653 42 A CB 0.052 18.881 19.000 -0.285 0.000 0.801 42 A HN 0.548 nan 8.150 nan 0.000 0.455 43 D N -0.115 119.983 120.400 -0.503 0.000 2.398 43 D HA 0.053 4.694 4.640 0.001 0.000 0.210 43 D C -0.198 176.025 176.300 -0.129 0.000 1.094 43 D CA 0.116 53.933 54.000 -0.305 0.000 0.839 43 D CB -0.028 40.677 40.800 -0.158 0.000 0.963 43 D HN 0.659 nan 8.370 nan 0.000 0.506 44 D N 0.497 120.871 120.400 -0.043 0.000 2.360 44 D HA 0.060 4.700 4.640 0.001 0.000 0.242 44 D C -0.134 176.338 176.300 0.286 0.000 1.184 44 D CA -0.008 54.090 54.000 0.163 0.000 0.930 44 D CB 0.884 41.826 40.800 0.238 0.000 1.161 44 D HN -0.281 nan 8.370 nan 0.000 0.447 45 D N 0.073 120.602 120.400 0.214 0.000 2.344 45 D HA 0.074 4.715 4.640 0.001 0.000 0.239 45 D C 0.615 176.980 176.300 0.108 0.000 1.064 45 D CA -0.480 53.566 54.000 0.078 0.000 0.829 45 D CB 0.801 41.549 40.800 -0.086 0.000 1.129 45 D HN 0.546 nan 8.370 nan 0.000 0.506 46 Y N 2.175 122.588 120.300 0.187 0.000 2.207 46 Y HA -0.018 4.532 4.550 0.001 0.000 0.287 46 Y C -1.113 174.876 175.900 0.147 0.000 1.156 46 Y CA 0.772 59.013 58.100 0.235 0.000 1.182 46 Y CB -2.006 36.521 38.460 0.112 0.000 0.979 46 Y HN 0.258 nan 8.280 nan 0.000 0.521 47 P HA -0.236 nan 4.420 nan 0.000 0.215 47 P C 1.798 179.042 177.300 -0.093 0.000 1.157 47 P CA 2.746 65.752 63.100 -0.156 0.000 0.874 47 P CB -0.227 31.297 31.700 -0.293 0.000 0.790 48 A N -1.354 121.315 122.820 -0.251 0.000 1.908 48 A HA -0.197 4.123 4.320 0.001 0.000 0.218 48 A C 2.001 179.435 177.584 -0.251 0.000 1.181 48 A CA 1.602 53.447 52.037 -0.321 0.000 0.627 48 A CB -1.845 16.847 19.000 -0.514 0.000 0.818 48 A HN 0.141 nan 8.150 nan 0.000 0.445 49 F N -0.476 119.496 119.950 0.037 0.000 2.186 49 F HA -0.186 4.341 4.527 0.001 0.000 0.299 49 F C 2.628 178.466 175.800 0.063 0.000 1.090 49 F CA 1.030 59.064 58.000 0.058 0.000 1.307 49 F CB -0.693 38.353 39.000 0.078 0.000 1.019 49 F HN 0.238 nan 8.300 nan 0.000 0.489 50 C N 0.206 119.655 119.300 0.249 0.000 2.486 50 C HA -0.046 4.414 4.460 0.001 0.000 0.279 50 C C 2.735 177.785 174.990 0.101 0.000 1.302 50 C CA 0.237 59.361 59.018 0.175 0.000 1.720 50 C CB -1.021 26.839 27.740 0.200 0.000 2.030 50 C HN 0.417 nan 8.230 nan 0.000 0.490 51 I N 1.814 122.421 120.570 0.063 0.000 2.226 51 I HA -0.217 3.954 4.170 0.001 0.000 0.245 51 I C 2.789 178.910 176.117 0.006 0.000 1.100 51 I CA 1.574 62.886 61.300 0.020 0.000 1.374 51 I CB -0.580 37.413 38.000 -0.012 0.000 1.057 51 I HN 0.280 nan 8.210 nan 0.000 0.413 52 A N 0.891 123.720 122.820 0.015 0.000 1.851 52 A HA -0.243 4.077 4.320 0.001 0.000 0.216 52 A C 2.562 180.146 177.584 -0.000 0.000 1.195 52 A CA 2.249 54.293 52.037 0.010 0.000 0.622 52 A CB -1.077 17.955 19.000 0.053 0.000 0.831 52 A HN 0.433 nan 8.150 nan 0.000 0.444 53 A N -0.423 122.433 122.820 0.060 0.000 1.902 53 A HA 0.150 4.470 4.320 0.001 0.000 0.217 53 A C 2.524 180.109 177.584 0.002 0.000 1.181 53 A CA 2.308 54.385 52.037 0.067 0.000 0.623 53 A CB -1.057 18.026 19.000 0.139 0.000 0.818 53 A HN 1.126 nan 8.150 nan 0.000 0.443 54 A N -1.083 121.747 122.820 0.016 0.000 1.898 54 A HA -0.059 4.261 4.320 0.001 0.000 0.216 54 A C 2.309 179.866 177.584 -0.045 0.000 1.181 54 A CA 2.245 54.284 52.037 0.004 0.000 0.620 54 A CB -1.238 17.774 19.000 0.021 0.000 0.819 54 A HN 0.431 nan 8.150 nan 0.000 0.442 55 T N -0.217 114.301 114.554 -0.061 0.000 2.746 55 T HA -0.130 4.220 4.350 0.001 0.000 0.267 55 T C 2.054 176.662 174.700 -0.154 0.000 1.039 55 T CA 1.542 63.593 62.100 -0.082 0.000 1.142 55 T CB -0.234 68.594 68.868 -0.066 0.000 0.866 55 T HN 0.503 nan 8.240 nan 0.000 0.444 56 R N 0.544 120.885 120.500 -0.265 0.000 2.092 56 R HA -0.039 4.301 4.340 0.001 0.000 0.231 56 R C 2.753 178.683 176.300 -0.617 0.000 1.119 56 R CA 1.495 57.278 56.100 -0.529 0.000 0.970 56 R CB -0.652 29.143 30.300 -0.841 0.000 0.864 56 R HN 0.312 nan 8.270 nan 0.000 0.440 57 T N 0.758 115.063 114.554 -0.415 0.000 2.708 57 T HA -0.099 4.252 4.350 0.001 0.000 0.266 57 T C 1.996 176.680 174.700 -0.028 0.000 1.037 57 T CA 1.376 63.429 62.100 -0.078 0.000 1.146 57 T CB -0.155 68.764 68.868 0.086 0.000 0.865 57 T HN -0.004 nan 8.240 nan 0.000 0.435 58 V N 1.680 121.564 119.914 -0.050 0.000 2.407 58 V HA -0.099 4.021 4.120 0.001 0.000 0.248 58 V C 2.753 178.828 176.094 -0.032 0.000 1.055 58 V CA 1.533 63.816 62.300 -0.028 0.000 1.049 58 V CB -1.047 30.759 31.823 -0.028 0.000 0.662 58 V HN 0.524 nan 8.190 nan 0.000 0.455 59 A N -0.670 122.114 122.820 -0.061 0.000 2.209 59 A HA -0.079 4.241 4.320 0.001 0.000 0.212 59 A C 1.176 178.751 177.584 -0.014 0.000 1.158 59 A CA 1.200 53.209 52.037 -0.045 0.000 0.742 59 A CB -0.237 18.721 19.000 -0.069 0.000 0.790 59 A HN 0.508 nan 8.150 nan 0.000 0.472 60 D N -0.287 120.118 120.400 0.009 0.000 2.441 60 D HA 0.331 4.972 4.640 0.001 0.000 0.287 60 D C -3.044 173.307 176.300 0.085 0.000 1.198 60 D CA -2.356 51.690 54.000 0.078 0.000 0.894 60 D CB 0.682 41.593 40.800 0.186 0.000 1.070 60 D HN -0.016 nan 8.370 nan 0.000 0.499 61 P HA 0.230 nan 4.420 nan 0.000 0.264 61 P C 1.004 178.334 177.300 0.050 0.000 1.183 61 P CA 0.699 63.823 63.100 0.040 0.000 0.763 61 P CB 0.891 32.608 31.700 0.028 0.000 0.807 62 G N 1.550 110.376 108.800 0.042 0.000 2.213 62 G HA2 -0.228 3.733 3.960 0.001 0.000 0.236 62 G HA3 -0.228 3.733 3.960 0.001 0.000 0.236 62 G C 0.398 175.324 174.900 0.043 0.000 0.991 62 G CA 0.252 45.375 45.100 0.038 0.000 0.629 62 G HN 0.823 nan 8.290 nan 0.000 0.517 63 S N 0.037 115.786 115.700 0.082 0.000 2.669 63 S HA 0.852 5.323 4.470 0.001 0.000 0.270 63 S C 0.223 174.887 174.600 0.106 0.000 1.225 63 S CA -0.426 57.839 58.200 0.109 0.000 0.991 63 S CB 1.964 65.319 63.200 0.258 0.000 0.987 63 S HN 0.747 nan 8.310 nan 0.000 0.552 64 L N -0.143 121.148 121.223 0.113 0.000 2.257 64 L HA 0.870 5.211 4.340 0.001 0.000 0.257 64 L C 0.410 177.446 176.870 0.277 0.000 1.033 64 L CA -0.970 53.971 54.840 0.167 0.000 0.835 64 L CB 2.177 44.264 42.059 0.046 0.000 1.398 64 L HN 0.943 nan 8.230 nan 0.000 0.429 65 G N 0.348 109.351 108.800 0.339 0.000 2.696 65 G HA2 0.768 4.728 3.960 0.001 0.000 0.295 65 G HA3 0.768 4.728 3.960 0.001 0.000 0.295 65 G C -1.627 173.367 174.900 0.156 0.000 1.398 65 G CA -0.361 44.895 45.100 0.260 0.000 0.920 65 G HN 0.370 nan 8.290 nan 0.000 0.492 66 I N 1.058 121.678 120.570 0.082 0.000 2.534 66 I HA 0.431 4.601 4.170 0.001 0.000 0.288 66 I C -0.277 175.839 176.117 -0.001 0.000 1.077 66 I CA -1.241 60.035 61.300 -0.039 0.000 1.051 66 I CB 2.297 40.269 38.000 -0.048 0.000 1.234 66 I HN 0.426 nan 8.210 nan 0.000 0.425 67 V N 5.192 125.090 119.914 -0.026 0.000 2.555 67 V HA 0.666 4.786 4.120 0.001 0.000 0.302 67 V C -0.865 175.218 176.094 -0.020 0.000 1.038 67 V CA -0.579 61.727 62.300 0.009 0.000 0.887 67 V CB 2.022 33.868 31.823 0.038 0.000 0.991 67 V HN 0.454 nan 8.190 nan 0.000 0.434 68 L N 4.425 125.642 121.223 -0.010 0.000 2.386 68 L HA 0.990 5.331 4.340 0.001 0.000 0.271 68 L C 0.479 177.322 176.870 -0.044 0.000 0.993 68 L CA 0.184 55.006 54.840 -0.030 0.000 0.819 68 L CB 1.315 43.358 42.059 -0.027 0.000 1.294 68 L HN 1.071 nan 8.230 nan 0.000 0.414 69 G N 0.480 109.235 108.800 -0.075 0.000 2.947 69 G HA2 0.492 4.452 3.960 0.001 0.000 0.293 69 G HA3 0.492 4.452 3.960 0.001 0.000 0.293 69 G C 0.528 175.367 174.900 -0.102 0.000 1.243 69 G CA 0.176 45.204 45.100 -0.119 0.000 0.802 69 G HN 0.629 nan 8.290 nan 0.000 0.560 70 G N -0.083 108.644 108.800 -0.122 0.000 2.433 70 G HA2 -0.021 3.939 3.960 0.001 0.000 0.216 70 G HA3 -0.021 3.939 3.960 0.001 0.000 0.216 70 G C 1.920 176.768 174.900 -0.087 0.000 1.186 70 G CA 2.737 47.787 45.100 -0.083 0.000 0.779 70 G HN 1.413 nan 8.290 nan 0.000 0.543 71 S N -1.667 113.968 115.700 -0.110 0.000 2.514 71 S HA 0.392 4.863 4.470 0.001 0.000 0.223 71 S C 1.965 176.512 174.600 -0.088 0.000 1.046 71 S CA 0.998 59.136 58.200 -0.105 0.000 0.914 71 S CB 0.381 63.513 63.200 -0.112 0.000 0.807 71 S HN 1.639 nan 8.310 nan 0.000 0.497 72 G N 1.965 110.695 108.800 -0.115 0.000 2.199 72 G HA2 -0.321 3.640 3.960 0.001 0.000 0.254 72 G HA3 -0.321 3.640 3.960 0.001 0.000 0.254 72 G C 0.939 175.771 174.900 -0.114 0.000 0.982 72 G CA 0.469 45.510 45.100 -0.098 0.000 0.632 72 G HN 0.453 nan 8.290 nan 0.000 0.529 73 N N 0.919 119.540 118.700 -0.131 0.000 2.148 73 N HA -0.035 4.705 4.740 0.001 0.000 0.186 73 N C 2.444 177.870 175.510 -0.140 0.000 1.031 73 N CA 1.817 54.802 53.050 -0.108 0.000 0.848 73 N CB -0.873 37.560 38.487 -0.089 0.000 1.005 73 N HN 0.506 nan 8.380 nan 0.000 0.427 74 G N 1.080 109.719 108.800 -0.267 0.000 2.442 74 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 74 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 74 G C 1.477 176.218 174.900 -0.264 0.000 1.141 74 G CA 0.923 45.813 45.100 -0.350 0.000 0.763 74 G HN 0.310 nan 8.290 nan 0.000 0.554 75 E N 0.576 120.579 120.200 -0.329 0.000 2.047 75 E HA -0.095 4.255 4.350 0.001 0.000 0.191 75 E C 2.640 179.245 176.600 0.007 0.000 0.987 75 E CA 1.579 57.926 56.400 -0.088 0.000 0.799 75 E CB -0.342 29.299 29.700 -0.099 0.000 0.752 75 E HN 0.695 nan 8.360 nan 0.000 0.449 76 Q N 0.566 120.351 119.800 -0.025 0.000 2.167 76 Q HA -0.050 4.291 4.340 0.001 0.000 0.202 76 Q C 1.952 177.967 176.000 0.025 0.000 0.970 76 Q CA 1.287 57.090 55.803 0.000 0.000 0.855 76 Q CB -0.592 28.139 28.738 -0.012 0.000 0.911 76 Q HN 0.298 nan 8.270 nan 0.000 0.438 77 I N 1.242 121.829 120.570 0.027 0.000 2.127 77 I HA -0.311 3.860 4.170 0.001 0.000 0.241 77 I C 2.477 178.641 176.117 0.078 0.000 1.075 77 I CA 1.308 62.639 61.300 0.051 0.000 1.334 77 I CB -0.627 37.406 38.000 0.055 0.000 1.040 77 I HN 0.416 nan 8.210 nan 0.000 0.405 78 A N 0.684 123.577 122.820 0.123 0.000 1.883 78 A HA -0.210 4.110 4.320 0.001 0.000 0.217 78 A C 2.546 180.178 177.584 0.081 0.000 1.186 78 A CA 2.046 54.157 52.037 0.124 0.000 0.624 78 A CB -1.010 18.115 19.000 0.208 0.000 0.822 78 A HN 0.451 nan 8.150 nan 0.000 0.444 79 A N 0.107 122.972 122.820 0.075 0.000 1.908 79 A HA -0.215 4.105 4.320 0.001 0.000 0.218 79 A C 1.871 179.481 177.584 0.042 0.000 1.181 79 A CA 1.781 53.850 52.037 0.053 0.000 0.627 79 A CB -0.667 18.360 19.000 0.045 0.000 0.818 79 A HN 0.555 nan 8.150 nan 0.000 0.445 80 N N -0.204 118.522 118.700 0.044 0.000 2.453 80 N HA -0.078 4.663 4.740 0.001 0.000 0.183 80 N C 1.110 176.651 175.510 0.051 0.000 1.041 80 N CA 0.737 53.814 53.050 0.044 0.000 0.900 80 N CB -0.081 38.432 38.487 0.044 0.000 0.961 80 N HN 0.342 nan 8.380 nan 0.000 0.443 81 K N 0.487 120.917 120.400 0.050 0.000 2.366 81 K HA 0.094 4.415 4.320 0.001 0.000 0.198 81 K C 0.300 176.923 176.600 0.039 0.000 1.044 81 K CA 0.005 56.321 56.287 0.049 0.000 0.973 81 K CB -0.145 32.380 32.500 0.042 0.000 0.767 81 K HN -0.022 nan 8.250 nan 0.000 0.475 82 V N 4.389 124.321 119.914 0.029 0.000 2.521 82 V HA 0.047 4.167 4.120 0.001 0.000 0.286 82 V C -2.220 173.883 176.094 0.015 0.000 1.034 82 V CA -1.518 60.791 62.300 0.015 0.000 1.045 82 V CB 0.446 32.273 31.823 0.007 0.000 0.974 82 V HN 0.034 nan 8.190 nan 0.000 0.480 83 P HA 0.156 nan 4.420 nan 0.000 0.262 83 P C 0.998 178.295 177.300 -0.005 0.000 1.182 83 P CA 1.462 64.562 63.100 -0.000 0.000 0.761 83 P CB 0.463 32.153 31.700 -0.017 0.000 0.795 84 G N 2.008 110.808 108.800 -0.000 0.000 2.234 84 G HA2 -0.219 3.742 3.960 0.001 0.000 0.260 84 G HA3 -0.219 3.742 3.960 0.001 0.000 0.260 84 G C 0.430 175.327 174.900 -0.005 0.000 0.987 84 G CA 0.042 45.138 45.100 -0.006 0.000 0.625 84 G HN 0.864 nan 8.290 nan 0.000 0.532 85 A N 0.194 123.017 122.820 0.005 0.000 2.354 85 A HA 0.779 5.099 4.320 0.001 0.000 0.269 85 A C 0.562 178.154 177.584 0.013 0.000 1.109 85 A CA 0.010 52.053 52.037 0.010 0.000 0.800 85 A CB 0.396 19.407 19.000 0.017 0.000 1.045 85 A HN 0.496 nan 8.150 nan 0.000 0.489 86 R N 1.211 121.716 120.500 0.008 0.000 2.435 86 R HA 0.410 4.750 4.340 0.001 0.000 0.308 86 R C -1.545 174.769 176.300 0.023 0.000 0.975 86 R CA -0.232 55.874 56.100 0.009 0.000 0.867 86 R CB 1.540 31.829 30.300 -0.018 0.000 1.171 86 R HN 0.638 nan 8.270 nan 0.000 0.470 87 C N 3.551 122.864 119.300 0.022 0.000 2.293 87 C HA 0.705 5.165 4.460 0.001 0.000 0.323 87 C C 0.535 175.527 174.990 0.003 0.000 1.240 87 C CA -0.289 58.736 59.018 0.011 0.000 1.497 87 C CB -0.153 27.593 27.740 0.009 0.000 2.171 87 C HN 0.924 nan 8.230 nan 0.000 0.465 88 A N 4.814 127.629 122.820 -0.007 0.000 2.304 88 A HA 0.659 4.979 4.320 0.001 0.000 0.271 88 A C -0.615 176.958 177.584 -0.018 0.000 1.091 88 A CA -0.489 51.548 52.037 -0.000 0.000 0.812 88 A CB 0.439 19.443 19.000 0.008 0.000 1.056 88 A HN 0.998 nan 8.150 nan 0.000 0.489 89 L N 1.783 123.024 121.223 0.031 0.000 2.255 89 L HA 0.594 4.935 4.340 0.001 0.000 0.289 89 L C 0.376 177.313 176.870 0.111 0.000 1.046 89 L CA 0.110 54.989 54.840 0.064 0.000 0.816 89 L CB 0.636 42.756 42.059 0.103 0.000 1.197 89 L HN 0.700 nan 8.230 nan 0.000 0.427 90 A N 6.722 129.559 122.820 0.027 0.000 2.252 90 A HA 0.455 4.776 4.320 0.001 0.000 0.309 90 A C 0.118 177.757 177.584 0.090 0.000 1.285 90 A CA -0.542 51.475 52.037 -0.033 0.000 0.900 90 A CB -0.048 18.861 19.000 -0.152 0.000 1.157 90 A HN 0.951 nan 8.150 nan 0.000 0.536 91 W N 2.421 123.710 121.300 -0.018 0.000 2.702 91 W HA 0.411 5.072 4.660 0.001 0.000 0.369 91 W C -0.236 176.275 176.519 -0.012 0.000 0.987 91 W CA 0.285 57.672 57.345 0.069 0.000 1.702 91 W CB -1.009 28.529 29.460 0.130 0.000 1.138 91 W HN 0.928 nan 8.180 nan 0.000 0.552 92 S N -1.446 114.016 115.700 -0.397 0.000 2.595 92 S HA 0.310 4.781 4.470 0.001 0.000 0.270 92 S C 0.140 174.537 174.600 -0.337 0.000 1.145 92 S CA -0.365 57.583 58.200 -0.420 0.000 0.825 92 S CB 2.137 64.897 63.200 -0.734 0.000 1.107 92 S HN -0.193 nan 8.310 nan 0.000 0.461 93 V N 1.679 121.451 119.914 -0.238 0.000 2.332 93 V HA -0.207 3.913 4.120 0.001 0.000 0.248 93 V C 2.904 178.889 176.094 -0.182 0.000 1.055 93 V CA 2.536 64.736 62.300 -0.167 0.000 1.038 93 V CB -1.007 30.748 31.823 -0.113 0.000 0.651 93 V HN 0.974 nan 8.190 nan 0.000 0.450 94 Q N 0.252 119.907 119.800 -0.242 0.000 2.050 94 Q HA -0.239 4.101 4.340 0.001 0.000 0.202 94 Q C 2.360 178.207 176.000 -0.255 0.000 0.980 94 Q CA 2.601 58.267 55.803 -0.229 0.000 0.840 94 Q CB -0.217 28.370 28.738 -0.252 0.000 0.898 94 Q HN 0.827 nan 8.270 nan 0.000 0.424 95 T N -1.796 112.527 114.554 -0.384 0.000 2.821 95 T HA 0.037 4.388 4.350 0.001 0.000 0.267 95 T C 1.896 176.490 174.700 -0.176 0.000 1.046 95 T CA 0.958 62.859 62.100 -0.331 0.000 1.139 95 T CB -0.434 68.111 68.868 -0.538 0.000 0.871 95 T HN 0.355 nan 8.240 nan 0.000 0.454 96 A N 2.145 124.873 122.820 -0.153 0.000 1.883 96 A HA 0.246 4.566 4.320 0.001 0.000 0.217 96 A C 2.845 180.463 177.584 0.057 0.000 1.186 96 A CA 2.077 54.106 52.037 -0.013 0.000 0.624 96 A CB -1.480 17.517 19.000 -0.005 0.000 0.822 96 A HN 0.740 nan 8.150 nan 0.000 0.444 97 A N -0.387 122.422 122.820 -0.017 0.000 1.877 97 A HA -0.042 4.279 4.320 0.001 0.000 0.216 97 A C 2.187 179.764 177.584 -0.012 0.000 1.186 97 A CA 1.536 53.568 52.037 -0.008 0.000 0.620 97 A CB -0.659 18.316 19.000 -0.041 0.000 0.822 97 A HN 0.468 nan 8.150 nan 0.000 0.443 98 L N -0.734 120.438 121.223 -0.085 0.000 2.131 98 L HA -0.184 4.156 4.340 0.001 0.000 0.210 98 L C 3.085 179.926 176.870 -0.048 0.000 1.092 98 L CA 0.832 55.578 54.840 -0.158 0.000 0.759 98 L CB -0.554 41.328 42.059 -0.295 0.000 0.903 98 L HN 0.457 nan 8.230 nan 0.000 0.435 99 A N 0.078 122.900 122.820 0.004 0.000 1.917 99 A HA -0.228 4.093 4.320 0.001 0.000 0.219 99 A C 2.400 180.052 177.584 0.113 0.000 1.182 99 A CA 1.613 53.692 52.037 0.071 0.000 0.633 99 A CB -0.377 18.691 19.000 0.113 0.000 0.819 99 A HN 0.275 nan 8.150 nan 0.000 0.448 100 R N -0.434 120.145 120.500 0.132 0.000 2.062 100 R HA -0.029 4.311 4.340 0.001 0.000 0.226 100 R C 2.025 178.474 176.300 0.249 0.000 1.125 100 R CA 1.483 57.660 56.100 0.128 0.000 0.966 100 R CB -0.860 29.473 30.300 0.055 0.000 0.861 100 R HN 0.752 nan 8.270 nan 0.000 0.433 101 E N -0.324 120.003 120.200 0.211 0.000 2.051 101 E HA -0.150 4.200 4.350 0.001 0.000 0.192 101 E C 2.016 178.814 176.600 0.331 0.000 0.991 101 E CA 1.144 57.709 56.400 0.275 0.000 0.799 101 E CB -0.060 29.773 29.700 0.222 0.000 0.748 101 E HN 0.563 nan 8.360 nan 0.000 0.449 102 H N -0.667 118.358 119.070 -0.075 0.000 2.388 102 H HA 0.124 4.681 4.556 0.001 0.000 0.304 102 H C 1.275 176.541 175.328 -0.102 0.000 1.049 102 H CA 0.764 56.539 56.048 -0.455 0.000 1.371 102 H CB 0.275 29.805 29.762 -0.387 0.000 1.436 102 H HN 0.113 nan 8.280 nan 0.000 0.544 103 N N 0.648 119.407 118.700 0.098 0.000 2.299 103 N HA -0.077 4.664 4.740 0.001 0.000 0.187 103 N C 0.150 175.552 175.510 -0.181 0.000 1.099 103 N CA -0.075 52.975 53.050 0.001 0.000 0.867 103 N CB 0.358 38.858 38.487 0.021 0.000 0.974 103 N HN 0.131 nan 8.380 nan 0.000 0.477 104 N N 1.039 119.582 118.700 -0.262 0.000 2.716 104 N HA -0.218 4.522 4.740 0.001 0.000 0.250 104 N C -0.808 174.547 175.510 -0.260 0.000 1.033 104 N CA 0.515 53.239 53.050 -0.543 0.000 0.727 104 N CB -1.166 36.436 38.487 -1.476 0.000 0.950 104 N HN 0.383 nan 8.380 nan 0.000 0.541 105 A N 0.352 123.137 122.820 -0.058 0.000 2.492 105 A HA 0.181 4.502 4.320 0.001 0.000 0.254 105 A C 1.208 178.856 177.584 0.106 0.000 1.091 105 A CA 0.160 52.218 52.037 0.036 0.000 0.768 105 A CB 0.300 19.366 19.000 0.110 0.000 1.028 105 A HN 0.521 nan 8.150 nan 0.000 0.498 106 Q N 1.305 121.151 119.800 0.077 0.000 2.389 106 Q HA 0.258 4.598 4.340 0.001 0.000 0.204 106 Q C -0.503 175.682 176.000 0.308 0.000 0.944 106 Q CA 0.818 56.699 55.803 0.131 0.000 0.908 106 Q CB -0.133 28.644 28.738 0.064 0.000 1.002 106 Q HN 0.686 nan 8.270 nan 0.000 0.493 107 L N 0.066 121.433 121.223 0.240 0.000 2.371 107 L HA 0.572 4.912 4.340 0.001 0.000 0.262 107 L C -0.760 176.030 176.870 -0.134 0.000 1.006 107 L CA -1.096 53.815 54.840 0.119 0.000 0.818 107 L CB 2.036 44.126 42.059 0.052 0.000 1.354 107 L HN 0.039 nan 8.230 nan 0.000 0.415 108 I N -1.693 118.586 120.570 -0.484 0.000 2.689 108 I HA 0.931 5.102 4.170 0.001 0.000 0.299 108 I C 0.065 176.023 176.117 -0.264 0.000 1.059 108 I CA -0.716 60.311 61.300 -0.455 0.000 1.055 108 I CB 2.096 39.626 38.000 -0.784 0.000 1.243 108 I HN 0.523 nan 8.210 nan 0.000 0.425 109 G N 4.992 113.702 108.800 -0.150 0.000 2.389 109 G HA2 0.739 4.699 3.960 0.001 0.000 0.317 109 G HA3 0.739 4.699 3.960 0.001 0.000 0.317 109 G C -0.801 174.056 174.900 -0.071 0.000 1.137 109 G CA -0.709 44.336 45.100 -0.091 0.000 0.870 109 G HN 0.620 nan 8.290 nan 0.000 0.496 110 I N 0.906 121.449 120.570 -0.045 0.000 2.533 110 I HA 0.377 4.547 4.170 0.001 0.000 0.290 110 I C 0.540 176.679 176.117 0.036 0.000 1.056 110 I CA -1.023 60.289 61.300 0.020 0.000 1.057 110 I CB 2.515 40.513 38.000 -0.004 0.000 1.240 110 I HN 0.575 nan 8.210 nan 0.000 0.423 111 G N 3.275 112.124 108.800 0.082 0.000 2.391 111 G HA2 0.349 4.310 3.960 0.001 0.000 0.305 111 G HA3 0.349 4.310 3.960 0.001 0.000 0.305 111 G C 0.942 175.855 174.900 0.022 0.000 1.072 111 G CA -0.217 44.884 45.100 0.001 0.000 1.016 111 G HN 0.943 nan 8.290 nan 0.000 0.418 112 G N 2.210 111.015 108.800 0.008 0.000 2.470 112 G HA2 -0.180 3.780 3.960 0.001 0.000 0.220 112 G HA3 -0.180 3.780 3.960 0.001 0.000 0.220 112 G C 1.640 176.534 174.900 -0.010 0.000 1.121 112 G CA 0.152 45.263 45.100 0.018 0.000 0.766 112 G HN 0.613 nan 8.290 nan 0.000 0.553 113 R N -0.611 119.861 120.500 -0.046 0.000 2.299 113 R HA 0.228 4.569 4.340 0.001 0.000 0.197 113 R C 1.681 177.909 176.300 -0.120 0.000 0.971 113 R CA 0.241 56.305 56.100 -0.059 0.000 1.030 113 R CB 0.060 30.331 30.300 -0.047 0.000 0.932 113 R HN 0.271 nan 8.270 nan 0.000 0.477 114 M N -0.430 119.031 119.600 -0.233 0.000 2.414 114 M HA 0.156 4.636 4.480 0.001 0.000 0.251 114 M C -0.146 175.807 176.300 -0.578 0.000 1.116 114 M CA 0.739 55.770 55.300 -0.448 0.000 1.056 114 M CB 0.226 32.432 32.600 -0.656 0.000 1.388 114 M HN 0.009 nan 8.290 nan 0.000 0.487 115 H N -0.485 118.588 119.070 0.006 0.000 2.895 115 H HA 0.356 4.913 4.556 0.001 0.000 0.373 115 H C -0.070 175.254 175.328 -0.006 0.000 1.174 115 H CA -0.721 55.331 56.048 0.007 0.000 1.144 115 H CB 1.102 30.869 29.762 0.008 0.000 1.793 115 H HN 0.026 nan 8.280 nan 0.000 0.551 116 T N -1.687 112.942 114.554 0.126 0.000 2.860 116 T HA 0.129 4.479 4.350 0.001 0.000 0.299 116 T C 1.613 176.337 174.700 0.041 0.000 1.045 116 T CA -0.560 61.574 62.100 0.057 0.000 1.071 116 T CB 0.574 69.462 68.868 0.034 0.000 0.985 116 T HN 0.265 nan 8.240 nan 0.000 0.537 117 V N 2.129 122.047 119.914 0.006 0.000 2.332 117 V HA -0.162 3.958 4.120 0.001 0.000 0.248 117 V C 3.111 179.169 176.094 -0.059 0.000 1.055 117 V CA 2.291 64.576 62.300 -0.026 0.000 1.038 117 V CB -1.758 30.045 31.823 -0.033 0.000 0.651 117 V HN 1.093 nan 8.190 nan 0.000 0.450 118 A N -0.313 122.479 122.820 -0.047 0.000 1.883 118 A HA -0.276 4.045 4.320 0.001 0.000 0.217 118 A C 2.198 179.737 177.584 -0.076 0.000 1.186 118 A CA 2.089 54.087 52.037 -0.064 0.000 0.624 118 A CB -0.508 18.471 19.000 -0.035 0.000 0.822 118 A HN 0.629 nan 8.150 nan 0.000 0.444 119 E N -0.418 119.754 120.200 -0.046 0.000 2.077 119 E HA -0.086 4.265 4.350 0.001 0.000 0.193 119 E C 2.343 178.851 176.600 -0.154 0.000 0.989 119 E CA 0.906 57.265 56.400 -0.069 0.000 0.800 119 E CB -0.295 29.407 29.700 0.003 0.000 0.746 119 E HN 0.619 nan 8.360 nan 0.000 0.452 120 A N 1.186 123.931 122.820 -0.124 0.000 1.908 120 A HA -0.173 4.147 4.320 0.001 0.000 0.218 120 A C 2.173 179.659 177.584 -0.163 0.000 1.181 120 A CA 1.137 53.081 52.037 -0.156 0.000 0.627 120 A CB -0.626 18.338 19.000 -0.060 0.000 0.818 120 A HN 0.144 nan 8.150 nan 0.000 0.445 121 L N -1.048 120.059 121.223 -0.194 0.000 2.156 121 L HA -0.132 4.209 4.340 0.001 0.000 0.208 121 L C 3.039 179.792 176.870 -0.194 0.000 1.095 121 L CA 0.837 55.492 54.840 -0.308 0.000 0.770 121 L CB -0.614 41.100 42.059 -0.576 0.000 0.914 121 L HN 0.447 nan 8.230 nan 0.000 0.439 122 A N 0.625 123.362 122.820 -0.139 0.000 1.902 122 A HA -0.161 4.159 4.320 0.001 0.000 0.217 122 A C 2.216 179.757 177.584 -0.073 0.000 1.181 122 A CA 1.340 53.328 52.037 -0.081 0.000 0.623 122 A CB -0.535 18.419 19.000 -0.078 0.000 0.818 122 A HN 0.312 nan 8.150 nan 0.000 0.443 123 I N -0.476 120.022 120.570 -0.120 0.000 2.142 123 I HA -0.238 3.933 4.170 0.001 0.000 0.240 123 I C 2.389 178.486 176.117 -0.033 0.000 1.078 123 I CA 1.303 62.531 61.300 -0.119 0.000 1.343 123 I CB -0.420 37.452 38.000 -0.212 0.000 1.046 123 I HN 0.158 nan 8.210 nan 0.000 0.405 124 V N 0.866 120.763 119.914 -0.029 0.000 2.287 124 V HA -0.336 3.785 4.120 0.001 0.000 0.248 124 V C 2.140 178.299 176.094 0.108 0.000 1.053 124 V CA 2.151 64.486 62.300 0.059 0.000 1.027 124 V CB -0.721 31.129 31.823 0.045 0.000 0.646 124 V HN 0.418 nan 8.190 nan 0.000 0.447 125 D N 0.334 120.787 120.400 0.088 0.000 2.116 125 D HA -0.173 4.467 4.640 0.001 0.000 0.193 125 D C 2.229 178.564 176.300 0.058 0.000 0.998 125 D CA 1.809 55.869 54.000 0.100 0.000 0.836 125 D CB -0.422 40.448 40.800 0.116 0.000 0.951 125 D HN 0.458 nan 8.370 nan 0.000 0.449 126 A N 0.356 123.204 122.820 0.047 0.000 1.902 126 A HA -0.186 4.134 4.320 0.001 0.000 0.217 126 A C 2.122 179.745 177.584 0.065 0.000 1.181 126 A CA 1.157 53.215 52.037 0.034 0.000 0.623 126 A CB -0.959 18.044 19.000 0.005 0.000 0.818 126 A HN 0.262 nan 8.150 nan 0.000 0.443 127 F N 1.184 121.102 119.950 -0.054 0.000 2.102 127 F HA -0.146 4.382 4.527 0.001 0.000 0.298 127 F C 2.167 177.938 175.800 -0.048 0.000 1.105 127 F CA 2.075 60.045 58.000 -0.051 0.000 1.239 127 F CB -0.279 38.686 39.000 -0.058 0.000 0.991 127 F HN 0.119 nan 8.300 nan 0.000 0.474 128 V N -1.951 117.846 119.914 -0.196 0.000 3.306 128 V HA 0.017 4.137 4.120 0.001 0.000 0.264 128 V C 1.640 177.626 176.094 -0.180 0.000 1.149 128 V CA 1.662 63.763 62.300 -0.332 0.000 1.143 128 V CB -1.383 30.196 31.823 -0.407 0.000 0.767 128 V HN 0.534 nan 8.190 nan 0.000 0.476 129 T N -3.823 110.678 114.554 -0.088 0.000 2.971 129 T HA 0.151 4.502 4.350 0.001 0.000 0.252 129 T C 0.858 175.541 174.700 -0.028 0.000 1.022 129 T CA 0.485 62.573 62.100 -0.021 0.000 0.980 129 T CB -0.267 68.615 68.868 0.024 0.000 1.044 129 T HN 0.408 nan 8.240 nan 0.000 0.501 130 T N 5.585 120.111 114.554 -0.046 0.000 2.779 130 T HA 0.400 4.751 4.350 0.001 0.000 0.296 130 T C -2.504 172.193 174.700 -0.005 0.000 0.938 130 T CA -0.909 61.181 62.100 -0.016 0.000 1.119 130 T CB 1.021 69.888 68.868 -0.000 0.000 0.891 130 T HN 0.276 nan 8.240 nan 0.000 0.526 131 P HA 0.065 nan 4.420 nan 0.000 0.278 131 P C -0.121 177.267 177.300 0.146 0.000 1.238 131 P CA -0.845 62.293 63.100 0.062 0.000 0.794 131 P CB 0.734 32.453 31.700 0.032 0.000 0.955 132 W N 3.641 124.928 121.300 -0.021 0.000 2.264 132 W HA -0.001 4.660 4.660 0.001 0.000 0.331 132 W C 0.913 177.446 176.519 0.024 0.000 1.364 132 W CA 0.029 57.375 57.345 0.003 0.000 1.253 132 W CB 0.595 30.055 29.460 0.001 0.000 1.215 132 W HN 0.527 nan 8.180 nan 0.000 0.561 133 S N 4.264 119.773 115.700 -0.317 0.000 2.383 133 S HA -0.212 4.258 4.470 0.001 0.000 0.227 133 S C 1.042 175.152 174.600 -0.818 0.000 1.026 133 S CA 1.553 59.482 58.200 -0.452 0.000 0.981 133 S CB -0.249 62.827 63.200 -0.207 0.000 0.818 133 S HN 0.744 nan 8.310 nan 0.000 0.472 134 K N 0.094 119.407 120.400 -1.811 0.000 3.407 134 K HA -0.153 4.167 4.320 0.001 0.000 0.312 134 K C 0.249 176.498 176.600 -0.586 0.000 1.302 134 K CA 0.355 55.892 56.287 -1.250 0.000 0.931 134 K CB -2.633 29.497 32.500 -0.617 0.000 1.257 134 K HN 0.669 nan 8.250 nan 0.000 0.454 135 A N 1.541 124.058 122.820 -0.505 0.000 2.511 135 A HA 0.016 4.337 4.320 0.001 0.000 0.242 135 A C 1.459 178.927 177.584 -0.194 0.000 1.069 135 A CA 0.504 52.376 52.037 -0.276 0.000 0.763 135 A CB 0.608 19.444 19.000 -0.273 0.000 1.001 135 A HN 0.402 nan 8.150 nan 0.000 0.498 136 Q N 1.726 121.434 119.800 -0.153 0.000 2.096 136 Q HA -0.255 4.085 4.340 0.001 0.000 0.204 136 Q C 2.075 178.035 176.000 -0.067 0.000 0.982 136 Q CA 2.221 57.977 55.803 -0.079 0.000 0.850 136 Q CB -0.132 28.562 28.738 -0.072 0.000 0.901 136 Q HN 0.895 nan 8.270 nan 0.000 0.422 137 R N -1.232 119.166 120.500 -0.170 0.000 2.115 137 R HA -0.135 4.205 4.340 0.001 0.000 0.230 137 R C 1.766 178.039 176.300 -0.044 0.000 1.111 137 R CA 1.410 57.424 56.100 -0.143 0.000 0.976 137 R CB -0.637 29.526 30.300 -0.228 0.000 0.870 137 R HN 0.387 nan 8.270 nan 0.000 0.445 138 H N 0.731 119.829 119.070 0.046 0.000 2.357 138 H HA -0.064 4.492 4.556 0.001 0.000 0.301 138 H C 2.037 177.529 175.328 0.274 0.000 1.082 138 H CA 1.727 57.874 56.048 0.166 0.000 1.342 138 H CB -0.225 29.689 29.762 0.253 0.000 1.389 138 H HN 0.255 nan 8.280 nan 0.000 0.511 139 Q N 1.426 121.477 119.800 0.418 0.000 2.084 139 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 139 Q C 2.489 178.601 176.000 0.187 0.000 0.978 139 Q CA 1.495 57.510 55.803 0.354 0.000 0.844 139 Q CB -0.109 28.811 28.738 0.303 0.000 0.898 139 Q HN 0.314 nan 8.270 nan 0.000 0.426 140 R N -0.436 120.140 120.500 0.128 0.000 2.096 140 R HA -0.163 4.177 4.340 0.001 0.000 0.240 140 R C 2.219 178.572 176.300 0.089 0.000 1.139 140 R CA 1.857 58.007 56.100 0.084 0.000 0.952 140 R CB -0.067 30.263 30.300 0.049 0.000 0.854 140 R HN 0.214 nan 8.270 nan 0.000 0.436 141 R N -0.058 120.507 120.500 0.109 0.000 2.066 141 R HA -0.047 4.294 4.340 0.001 0.000 0.232 141 R C 2.392 178.748 176.300 0.094 0.000 1.131 141 R CA 1.659 57.819 56.100 0.102 0.000 0.955 141 R CB -0.340 30.036 30.300 0.127 0.000 0.851 141 R HN 0.273 nan 8.270 nan 0.000 0.432 142 I N 1.123 121.756 120.570 0.105 0.000 2.208 142 I HA -0.288 3.882 4.170 0.001 0.000 0.245 142 I C 1.430 177.581 176.117 0.057 0.000 1.097 142 I CA 1.277 62.612 61.300 0.058 0.000 1.363 142 I CB -0.272 37.736 38.000 0.013 0.000 1.051 142 I HN 0.134 nan 8.210 nan 0.000 0.413 143 D N 0.793 121.235 120.400 0.071 0.000 2.144 143 D HA -0.110 4.531 4.640 0.001 0.000 0.200 143 D C 2.241 178.580 176.300 0.066 0.000 0.978 143 D CA 1.234 55.272 54.000 0.062 0.000 0.833 143 D CB -0.157 40.682 40.800 0.065 0.000 0.961 143 D HN 0.334 nan 8.370 nan 0.000 0.470 144 I N 0.303 120.915 120.570 0.071 0.000 2.179 144 I HA -0.239 3.931 4.170 0.001 0.000 0.242 144 I C 2.289 178.469 176.117 0.106 0.000 1.088 144 I CA 0.512 61.859 61.300 0.079 0.000 1.357 144 I CB -0.116 37.923 38.000 0.065 0.000 1.051 144 I HN 0.012 nan 8.210 nan 0.000 0.409 145 L N 1.179 122.460 121.223 0.096 0.000 2.046 145 L HA -0.165 4.175 4.340 0.001 0.000 0.208 145 L C 2.563 179.522 176.870 0.149 0.000 1.077 145 L CA 2.151 57.068 54.840 0.128 0.000 0.747 145 L CB -0.887 41.226 42.059 0.090 0.000 0.896 145 L HN 0.207 nan 8.230 nan 0.000 0.432 146 A N -0.859 122.014 122.820 0.089 0.000 1.902 146 A HA -0.260 4.061 4.320 0.001 0.000 0.217 146 A C 2.256 179.871 177.584 0.051 0.000 1.181 146 A CA 1.763 53.835 52.037 0.058 0.000 0.623 146 A CB -0.680 18.338 19.000 0.031 0.000 0.818 146 A HN 0.546 nan 8.150 nan 0.000 0.443 147 E N -1.121 119.119 120.200 0.068 0.000 2.106 147 E HA -0.212 4.138 4.350 0.001 0.000 0.192 147 E C 1.748 178.384 176.600 0.060 0.000 0.984 147 E CA 1.629 58.060 56.400 0.051 0.000 0.806 147 E CB -0.555 29.181 29.700 0.061 0.000 0.750 147 E HN 0.698 nan 8.360 nan 0.000 0.458 148 Y N 0.943 121.262 120.300 0.033 0.000 2.181 148 Y HA -0.155 4.395 4.550 0.001 0.000 0.288 148 Y C 2.204 178.154 175.900 0.083 0.000 1.146 148 Y CA 2.201 60.340 58.100 0.064 0.000 1.164 148 Y CB -0.125 38.380 38.460 0.075 0.000 0.982 148 Y HN 0.169 nan 8.280 nan 0.000 0.515 149 E N 0.134 120.330 120.200 -0.007 0.000 2.110 149 E HA -0.266 4.084 4.350 0.001 0.000 0.193 149 E C 2.434 178.859 176.600 -0.292 0.000 0.988 149 E CA 1.083 57.422 56.400 -0.101 0.000 0.804 149 E CB -0.186 29.530 29.700 0.026 0.000 0.745 149 E HN 0.449 nan 8.360 nan 0.000 0.458 150 R N -0.488 119.891 120.500 -0.202 0.000 2.075 150 R HA -0.095 4.245 4.340 0.001 0.000 0.232 150 R C 2.134 178.262 176.300 -0.286 0.000 1.126 150 R CA 1.941 57.919 56.100 -0.202 0.000 0.963 150 R CB -0.055 30.183 30.300 -0.103 0.000 0.858 150 R HN 0.298 nan 8.270 nan 0.000 0.435 151 T N -5.022 109.358 114.554 -0.291 0.000 2.971 151 T HA 0.091 4.441 4.350 0.001 0.000 0.252 151 T C 0.283 174.835 174.700 -0.246 0.000 1.022 151 T CA 0.191 62.156 62.100 -0.226 0.000 0.980 151 T CB -0.071 68.739 68.868 -0.097 0.000 1.044 151 T HN 0.549 nan 8.240 nan 0.000 0.501 152 H N 1.468 120.262 119.070 -0.460 0.000 2.822 152 H HA -0.124 4.433 4.556 0.001 0.000 0.295 152 H C -0.675 174.543 175.328 -0.183 0.000 1.151 152 H CA 0.523 56.186 56.048 -0.641 0.000 1.151 152 H CB -1.513 28.041 29.762 -0.348 0.000 1.343 152 H HN 0.599 nan 8.280 nan 0.000 0.382 153 E N 0.850 121.084 120.200 0.057 0.000 2.044 153 E HA 0.483 4.834 4.350 0.001 0.000 0.282 153 E C 0.103 176.908 176.600 0.341 0.000 1.031 153 E CA -0.049 56.455 56.400 0.174 0.000 0.824 153 E CB 1.099 30.854 29.700 0.091 0.000 1.076 153 E HN 0.424 nan 8.360 nan 0.000 0.395 154 A N 5.709 128.736 122.820 0.344 0.000 2.548 154 A HA 0.157 4.478 4.320 0.001 0.000 0.247 154 A C -1.784 175.874 177.584 0.124 0.000 1.067 154 A CA -1.007 51.159 52.037 0.215 0.000 0.757 154 A CB -0.365 18.686 19.000 0.086 0.000 0.996 154 A HN 0.401 nan 8.150 nan 0.000 0.504 155 P HA 0.345 nan 4.420 nan 0.000 0.274 155 P C -2.536 174.782 177.300 0.029 0.000 1.237 155 P CA -1.147 61.989 63.100 0.061 0.000 0.793 155 P CB -0.369 31.363 31.700 0.053 0.000 0.977 156 P HA 0.089 nan 4.420 nan 0.000 0.271 156 P C -0.628 176.678 177.300 0.010 0.000 1.216 156 P CA -0.003 63.109 63.100 0.019 0.000 0.776 156 P CB 0.352 32.064 31.700 0.020 0.000 0.881 157 V N 5.304 125.222 119.914 0.005 0.000 2.385 157 V HA 0.180 4.301 4.120 0.001 0.000 0.269 157 V C -1.883 174.214 176.094 0.005 0.000 1.043 157 V CA -1.515 60.786 62.300 0.001 0.000 0.906 157 V CB 0.446 32.267 31.823 -0.003 0.000 0.995 157 V HN 0.568 nan 8.190 nan 0.000 0.467 158 P HA 0.214 nan 4.420 nan 0.000 0.262 158 P C 1.019 178.322 177.300 0.006 0.000 1.182 158 P CA 1.153 64.257 63.100 0.007 0.000 0.761 158 P CB 0.515 32.219 31.700 0.008 0.000 0.795 159 G N 1.561 110.365 108.800 0.006 0.000 2.184 159 G HA2 -0.184 3.776 3.960 0.001 0.000 0.264 159 G HA3 -0.184 3.776 3.960 0.001 0.000 0.264 159 G C 0.562 175.465 174.900 0.005 0.000 0.975 159 G CA 0.134 45.237 45.100 0.005 0.000 0.642 159 G HN 0.867 nan 8.290 nan 0.000 0.536 160 A N 0.000 122.823 122.820 0.005 0.000 2.254 160 A HA 0.000 4.320 4.320 0.001 0.000 0.244 160 A CA 0.000 52.039 52.037 0.004 0.000 0.836 160 A CB 0.000 19.002 19.000 0.003 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486