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 1hnw_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.006 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 R N 0.165 120.667 120.500 0.004 0.000 2.093 3 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 3 R C 1.975 178.277 176.300 0.004 0.000 1.101 3 R CA 1.315 57.418 56.100 0.005 0.000 0.979 3 R CB 0.057 30.359 30.300 0.003 0.000 0.877 3 R HN 0.739 nan 8.270 nan 0.000 0.441 4 R N 0.188 120.690 120.500 0.002 0.000 1.583 4 R HA 0.088 4.428 4.340 -0.000 0.000 0.125 4 R C 0.868 177.170 176.300 0.003 0.000 0.977 4 R CA 0.205 56.306 56.100 0.002 0.000 1.738 4 R CB -0.377 29.924 30.300 0.001 0.000 0.679 4 R HN 0.068 nan 8.270 nan 0.000 0.652 5 R N 0.914 121.415 120.500 0.002 0.000 2.980 5 R HA -0.004 4.336 4.340 -0.000 0.000 0.285 5 R C 0.990 177.292 176.300 0.003 0.000 1.072 5 R CA 0.239 56.340 56.100 0.002 0.000 1.203 5 R CB 0.134 30.434 30.300 0.001 0.000 1.163 5 R HN 0.283 nan 8.270 nan 0.000 0.545 6 R N 0.454 120.956 120.500 0.003 0.000 2.935 6 R HA 0.185 4.525 4.340 -0.000 0.000 0.354 6 R C -0.810 175.490 176.300 0.000 0.000 1.206 6 R CA -0.032 56.070 56.100 0.003 0.000 1.082 6 R CB 0.103 30.406 30.300 0.004 0.000 1.431 6 R HN 0.755 nan 8.270 nan 0.000 0.582 7 A N 2.492 125.311 122.820 -0.001 0.000 1.855 7 A HA -0.222 4.098 4.320 -0.000 0.000 0.341 7 A C 0.016 177.597 177.584 -0.005 0.000 0.728 7 A CA 0.904 52.939 52.037 -0.004 0.000 1.537 7 A CB -0.406 18.591 19.000 -0.005 0.000 0.612 7 A HN 0.679 nan 8.150 nan 0.000 0.202 8 E N 1.787 121.984 120.200 -0.005 0.000 2.392 8 E HA 0.513 4.863 4.350 -0.000 0.000 0.256 8 E C 0.040 176.635 176.600 -0.009 0.000 1.145 8 E CA -0.723 55.673 56.400 -0.006 0.000 0.929 8 E CB 0.128 29.826 29.700 -0.004 0.000 0.998 8 E HN 0.492 nan 8.360 nan 0.000 0.442 9 V N 1.655 121.563 119.914 -0.010 0.000 2.614 9 V HA 0.143 4.263 4.120 -0.000 0.000 0.291 9 V C 0.683 176.771 176.094 -0.010 0.000 1.049 9 V CA -0.491 61.802 62.300 -0.012 0.000 1.038 9 V CB 0.368 32.182 31.823 -0.014 0.000 0.980 9 V HN 0.505 nan 8.190 nan 0.000 0.481 10 R N 3.224 123.717 120.500 -0.013 0.000 2.351 10 R HA 0.190 4.530 4.340 -0.000 0.000 0.318 10 R C -0.174 176.121 176.300 -0.009 0.000 1.055 10 R CA -0.386 55.707 56.100 -0.011 0.000 0.968 10 R CB 0.182 30.474 30.300 -0.014 0.000 0.974 10 R HN 0.592 nan 8.270 nan 0.000 0.439 11 Q N 2.104 121.901 119.800 -0.004 0.000 2.354 11 Q HA 0.310 4.650 4.340 -0.000 0.000 0.244 11 Q C -0.919 175.081 176.000 -0.001 0.000 0.969 11 Q CA 0.037 55.840 55.803 -0.001 0.000 0.885 11 Q CB 0.858 29.598 28.738 0.003 0.000 1.241 11 Q HN 0.312 nan 8.270 nan 0.000 0.461 12 L N 1.362 122.586 121.223 0.002 0.000 2.381 12 L HA 0.381 4.721 4.340 -0.000 0.000 0.268 12 L C -0.531 176.345 176.870 0.010 0.000 0.997 12 L CA -0.966 53.875 54.840 0.002 0.000 0.818 12 L CB 1.435 43.491 42.059 -0.005 0.000 1.310 12 L HN 0.353 nan 8.230 nan 0.000 0.416 13 Q N 3.987 123.794 119.800 0.011 0.000 2.257 13 Q HA 0.144 4.484 4.340 -0.000 0.000 0.273 13 Q C -2.004 174.014 176.000 0.029 0.000 1.153 13 Q CA -1.305 54.510 55.803 0.020 0.000 0.922 13 Q CB -0.104 28.645 28.738 0.019 0.000 1.242 13 Q HN 0.367 nan 8.270 nan 0.000 0.409 14 P HA -0.231 nan 4.420 nan 0.000 0.275 14 P C 0.116 177.460 177.300 0.073 0.000 1.239 14 P CA 0.026 63.157 63.100 0.052 0.000 0.820 14 P CB 0.689 32.421 31.700 0.055 0.000 0.909 15 D N 0.390 120.853 120.400 0.104 0.000 2.443 15 D HA -0.025 4.615 4.640 -0.000 0.000 0.239 15 D C 0.817 177.222 176.300 0.174 0.000 1.136 15 D CA -0.071 54.032 54.000 0.172 0.000 0.879 15 D CB 0.460 41.410 40.800 0.250 0.000 1.195 15 D HN 0.125 nan 8.370 nan 0.000 0.443 16 L N 4.238 125.585 121.223 0.206 0.000 2.672 16 L HA 0.037 4.377 4.340 -0.000 0.000 0.236 16 L C 1.004 177.922 176.870 0.079 0.000 1.186 16 L CA 0.224 55.142 54.840 0.129 0.000 0.977 16 L CB -0.374 41.762 42.059 0.127 0.000 1.203 16 L HN 0.337 nan 8.230 nan 0.000 0.448 17 V N -2.994 117.006 119.914 0.143 0.000 4.060 17 V HA -0.034 4.086 4.120 -0.000 0.000 0.170 17 V C 1.153 177.258 176.094 0.018 0.000 1.358 17 V CA -0.016 62.294 62.300 0.017 0.000 1.213 17 V CB -0.044 31.741 31.823 -0.063 0.000 1.269 17 V HN 0.032 nan 8.190 nan 0.000 0.591 18 Y N 1.939 122.291 120.300 0.086 0.000 2.482 18 Y HA 0.486 5.036 4.550 -0.000 0.000 0.270 18 Y C 2.086 178.025 175.900 0.065 0.000 1.152 18 Y CA 0.565 58.711 58.100 0.076 0.000 1.292 18 Y CB -0.179 38.347 38.460 0.110 0.000 1.070 18 Y HN 0.428 nan 8.280 nan 0.000 0.528 19 G N 0.146 109.075 108.800 0.215 0.000 2.322 19 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.264 19 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.264 19 G C 0.205 175.181 174.900 0.127 0.000 0.992 19 G CA 0.638 45.818 45.100 0.134 0.000 0.624 19 G HN 0.435 nan 8.290 nan 0.000 0.543 20 D N 0.050 120.545 120.400 0.159 0.000 2.372 20 D HA 0.407 5.047 4.640 -0.000 0.000 0.243 20 D C 1.930 178.278 176.300 0.080 0.000 1.121 20 D CA 0.486 54.555 54.000 0.116 0.000 0.898 20 D CB 1.412 42.291 40.800 0.130 0.000 1.202 20 D HN 0.661 nan 8.370 nan 0.000 0.428 21 V N 2.622 122.573 119.914 0.062 0.000 2.407 21 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 21 V C 2.239 178.352 176.094 0.033 0.000 1.041 21 V CA 0.933 63.257 62.300 0.041 0.000 1.040 21 V CB -1.018 30.826 31.823 0.034 0.000 0.671 21 V HN 0.566 nan 8.190 nan 0.000 0.455 22 L N 0.536 121.797 121.223 0.062 0.000 2.357 22 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 22 L C 2.237 179.162 176.870 0.091 0.000 1.123 22 L CA 1.929 56.831 54.840 0.104 0.000 0.782 22 L CB -0.599 41.558 42.059 0.164 0.000 0.910 22 L HN 0.250 nan 8.230 nan 0.000 0.442 23 V N -1.537 118.349 119.914 -0.047 0.000 2.535 23 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 23 V C 2.331 178.261 176.094 -0.273 0.000 1.045 23 V CA 1.751 63.856 62.300 -0.323 0.000 1.058 23 V CB -0.648 30.971 31.823 -0.340 0.000 0.689 23 V HN 0.516 nan 8.190 nan 0.000 0.461 24 T N 0.830 115.313 114.554 -0.119 0.000 2.746 24 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 24 T C 2.121 176.759 174.700 -0.103 0.000 1.039 24 T CA 1.546 63.586 62.100 -0.100 0.000 1.142 24 T CB -0.454 68.392 68.868 -0.036 0.000 0.866 24 T HN 0.532 nan 8.240 nan 0.000 0.444 25 A N 1.626 124.415 122.820 -0.051 0.000 1.859 25 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 25 A C 2.027 179.582 177.584 -0.048 0.000 1.198 25 A CA 1.761 53.780 52.037 -0.030 0.000 0.629 25 A CB -1.267 17.746 19.000 0.021 0.000 0.830 25 A HN 0.435 nan 8.150 nan 0.000 0.446 26 F N 0.745 120.595 119.950 -0.166 0.000 2.120 26 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 26 F C 2.047 177.665 175.800 -0.304 0.000 1.095 26 F CA 1.807 59.688 58.000 -0.199 0.000 1.249 26 F CB -0.220 38.649 39.000 -0.218 0.000 0.995 26 F HN 0.217 nan 8.300 nan 0.000 0.480 27 I N 0.086 120.443 120.570 -0.356 0.000 2.226 27 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 27 I C 2.096 178.046 176.117 -0.278 0.000 1.100 27 I CA 1.307 62.388 61.300 -0.365 0.000 1.374 27 I CB -0.779 37.032 38.000 -0.316 0.000 1.057 27 I HN 0.183 nan 8.210 nan 0.000 0.413 28 N N 1.166 119.740 118.700 -0.209 0.000 2.104 28 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 28 N C 1.790 177.188 175.510 -0.185 0.000 1.024 28 N CA 1.209 54.165 53.050 -0.158 0.000 0.853 28 N CB -0.279 38.141 38.487 -0.112 0.000 1.008 28 N HN 0.303 nan 8.380 nan 0.000 0.424 29 K N 1.145 121.393 120.400 -0.253 0.000 2.148 29 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 29 K C 2.103 178.530 176.600 -0.288 0.000 1.050 29 K CA 0.419 56.547 56.287 -0.264 0.000 0.942 29 K CB -0.260 32.051 32.500 -0.314 0.000 0.724 29 K HN 0.310 nan 8.250 nan 0.000 0.446 30 I N 0.627 120.974 120.570 -0.372 0.000 2.353 30 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 30 I C 1.603 177.623 176.117 -0.162 0.000 1.119 30 I CA 0.064 61.196 61.300 -0.280 0.000 1.417 30 I CB -0.113 37.715 38.000 -0.287 0.000 1.078 30 I HN 0.137 nan 8.210 nan 0.000 0.421 31 M N 3.169 122.678 119.600 -0.151 0.000 2.249 31 M HA 0.113 4.593 4.480 -0.000 0.000 0.340 31 M C -0.093 176.160 176.300 -0.078 0.000 1.166 31 M CA 0.641 55.883 55.300 -0.097 0.000 1.115 31 M CB 0.320 32.866 32.600 -0.089 0.000 1.606 31 M HN 0.157 nan 8.290 nan 0.000 0.448 32 R N 2.930 123.397 120.500 -0.055 0.000 2.651 32 R HA 0.402 4.742 4.340 -0.000 0.000 0.278 32 R C -1.041 175.241 176.300 -0.031 0.000 1.010 32 R CA -0.747 55.327 56.100 -0.043 0.000 0.896 32 R CB 1.026 31.303 30.300 -0.038 0.000 1.211 32 R HN 0.864 nan 8.270 nan 0.000 0.456 33 D N 1.160 121.543 120.400 -0.027 0.000 3.012 33 D HA -0.202 4.438 4.640 -0.000 0.000 0.222 33 D C 0.866 177.154 176.300 -0.020 0.000 1.167 33 D CA 1.818 55.806 54.000 -0.020 0.000 0.854 33 D CB -1.127 39.663 40.800 -0.016 0.000 1.107 33 D HN 1.177 nan 8.370 nan 0.000 0.421 34 G N 0.257 109.042 108.800 -0.025 0.000 2.189 34 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.267 34 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.267 34 G C 0.375 175.264 174.900 -0.018 0.000 0.975 34 G CA 0.710 45.797 45.100 -0.022 0.000 0.644 34 G HN 0.468 nan 8.290 nan 0.000 0.537 35 K N 0.691 121.080 120.400 -0.018 0.000 2.449 35 K HA 0.180 4.500 4.320 -0.000 0.000 0.237 35 K C 1.536 178.126 176.600 -0.015 0.000 1.265 35 K CA 0.184 56.463 56.287 -0.012 0.000 1.193 35 K CB 0.276 32.769 32.500 -0.011 0.000 1.515 35 K HN 0.375 nan 8.250 nan 0.000 0.259 36 K N 1.366 121.757 120.400 -0.015 0.000 2.442 36 K HA -0.148 4.172 4.320 -0.000 0.000 0.198 36 K C 1.254 177.854 176.600 -0.000 0.000 1.042 36 K CA 0.899 57.175 56.287 -0.018 0.000 0.958 36 K CB 0.116 32.607 32.500 -0.015 0.000 0.766 36 K HN 0.412 nan 8.250 nan 0.000 0.474 37 N N 0.339 119.047 118.700 0.012 0.000 2.182 37 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 37 N C 1.893 177.423 175.510 0.033 0.000 1.036 37 N CA 0.710 53.780 53.050 0.033 0.000 0.850 37 N CB -0.014 38.492 38.487 0.032 0.000 1.010 37 N HN 0.101 nan 8.380 nan 0.000 0.432 38 L N 1.626 122.860 121.223 0.019 0.000 2.081 38 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 38 L C 2.055 178.932 176.870 0.010 0.000 1.080 38 L CA 1.882 56.733 54.840 0.017 0.000 0.754 38 L CB -1.129 40.935 42.059 0.007 0.000 0.893 38 L HN 0.144 nan 8.230 nan 0.000 0.433 39 A N -0.304 122.511 122.820 -0.009 0.000 1.929 39 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 39 A C 2.504 180.067 177.584 -0.034 0.000 1.176 39 A CA 1.630 53.647 52.037 -0.033 0.000 0.628 39 A CB -1.113 17.848 19.000 -0.065 0.000 0.816 39 A HN 0.643 nan 8.150 nan 0.000 0.444 40 A N 0.166 122.974 122.820 -0.019 0.000 1.865 40 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 40 A C 2.224 179.820 177.584 0.021 0.000 1.191 40 A CA 1.678 53.697 52.037 -0.030 0.000 0.623 40 A CB -0.511 18.544 19.000 0.092 0.000 0.826 40 A HN 0.560 nan 8.150 nan 0.000 0.444 41 R N -0.553 120.015 120.500 0.112 0.000 2.147 41 R HA -0.134 4.206 4.340 -0.000 0.000 0.225 41 R C 2.036 178.400 176.300 0.107 0.000 1.120 41 R CA 1.818 58.010 56.100 0.153 0.000 0.891 41 R CB -0.835 29.523 30.300 0.098 0.000 0.822 41 R HN 0.544 nan 8.270 nan 0.000 0.433 42 I N 0.133 120.744 120.570 0.067 0.000 2.267 42 I HA -0.447 3.723 4.170 -0.000 0.000 0.239 42 I C 2.377 178.548 176.117 0.090 0.000 0.984 42 I CA 2.014 63.352 61.300 0.063 0.000 1.272 42 I CB -0.522 37.508 38.000 0.051 0.000 0.976 42 I HN 0.200 nan 8.210 nan 0.000 0.407 43 F N 0.863 120.759 119.950 -0.089 0.000 2.069 43 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 43 F C 2.477 178.235 175.800 -0.071 0.000 1.113 43 F CA 1.622 59.552 58.000 -0.117 0.000 1.214 43 F CB -0.968 37.854 39.000 -0.297 0.000 0.978 43 F HN 0.029 nan 8.300 nan 0.000 0.474 44 Y N 0.445 120.709 120.300 -0.060 0.000 2.165 44 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 44 Y C 2.537 178.351 175.900 -0.143 0.000 1.155 44 Y CA 0.878 58.892 58.100 -0.143 0.000 1.164 44 Y CB -0.465 38.016 38.460 0.035 0.000 0.978 44 Y HN 0.104 nan 8.280 nan 0.000 0.513 45 D N 0.112 120.558 120.400 0.077 0.000 2.084 45 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 45 D C 2.301 178.577 176.300 -0.041 0.000 0.990 45 D CA 1.397 55.410 54.000 0.022 0.000 0.826 45 D CB -0.594 40.221 40.800 0.025 0.000 0.971 45 D HN 0.343 nan 8.370 nan 0.000 0.453 46 A N 0.818 123.594 122.820 -0.074 0.000 1.948 46 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 46 A C 2.569 180.061 177.584 -0.154 0.000 1.177 46 A CA 1.546 53.525 52.037 -0.097 0.000 0.636 46 A CB -1.076 17.888 19.000 -0.059 0.000 0.815 46 A HN 0.367 nan 8.150 nan 0.000 0.449 47 C N -0.684 118.444 119.300 -0.287 0.000 2.419 47 C HA -0.054 4.406 4.460 -0.000 0.000 0.281 47 C C 2.404 177.352 174.990 -0.071 0.000 1.336 47 C CA 1.297 60.157 59.018 -0.263 0.000 1.770 47 C CB -0.953 26.589 27.740 -0.331 0.000 1.929 47 C HN 0.579 nan 8.230 nan 0.000 0.509 48 K N 0.084 120.459 120.400 -0.042 0.000 2.404 48 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 48 K C 1.260 177.853 176.600 -0.012 0.000 1.023 48 K CA 0.483 56.762 56.287 -0.013 0.000 1.094 48 K CB 0.100 32.596 32.500 -0.006 0.000 0.841 48 K HN 0.538 nan 8.250 nan 0.000 0.523 49 I N 0.540 121.097 120.570 -0.022 0.000 3.645 49 I HA -0.030 4.140 4.170 -0.000 0.000 0.300 49 I C 1.608 177.732 176.117 0.013 0.000 1.260 49 I CA 0.547 61.842 61.300 -0.009 0.000 1.365 49 I CB 0.206 38.187 38.000 -0.032 0.000 1.077 49 I HN 0.065 nan 8.210 nan 0.000 0.439 50 I N -0.049 120.524 120.570 0.005 0.000 3.226 50 I HA -0.095 4.075 4.170 -0.000 0.000 0.277 50 I C 2.321 178.455 176.117 0.027 0.000 1.243 50 I CA 0.373 61.689 61.300 0.025 0.000 1.459 50 I CB -0.192 37.818 38.000 0.018 0.000 1.093 50 I HN 0.207 nan 8.210 nan 0.000 0.453 51 Q N 1.012 120.823 119.800 0.019 0.000 2.137 51 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 51 Q C 1.740 177.750 176.000 0.017 0.000 0.960 51 Q CA 1.241 57.055 55.803 0.019 0.000 0.847 51 Q CB 0.193 28.938 28.738 0.011 0.000 0.915 51 Q HN 0.587 nan 8.270 nan 0.000 0.448 52 E N 0.587 120.797 120.200 0.017 0.000 2.013 52 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 52 E C 1.860 178.476 176.600 0.026 0.000 0.964 52 E CA 0.254 56.665 56.400 0.019 0.000 0.854 52 E CB -0.018 29.693 29.700 0.018 0.000 0.816 52 E HN 0.125 nan 8.360 nan 0.000 0.489 53 K N 0.241 120.663 120.400 0.037 0.000 2.242 53 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 53 K C 0.601 177.222 176.600 0.036 0.000 1.045 53 K CA 0.994 57.308 56.287 0.045 0.000 0.930 53 K CB -0.181 32.365 32.500 0.077 0.000 0.726 53 K HN 0.099 nan 8.250 nan 0.000 0.462 54 T N -1.291 113.284 114.554 0.035 0.000 2.908 54 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 54 T C 0.536 175.251 174.700 0.025 0.000 1.034 54 T CA -0.655 61.463 62.100 0.030 0.000 1.010 54 T CB 1.928 70.818 68.868 0.036 0.000 1.068 54 T HN 0.199 nan 8.240 nan 0.000 0.481 55 G N 1.500 110.313 108.800 0.021 0.000 3.518 55 G HA2 0.282 4.242 3.960 -0.000 0.000 0.273 55 G HA3 0.282 4.242 3.960 -0.000 0.000 0.273 55 G C 0.092 175.005 174.900 0.022 0.000 1.199 55 G CA -0.221 44.890 45.100 0.019 0.000 0.899 55 G HN 0.578 nan 8.290 nan 0.000 0.533 56 Q N -0.030 119.787 119.800 0.029 0.000 2.359 56 Q HA 0.391 4.731 4.340 -0.000 0.000 0.275 56 Q C -0.887 175.141 176.000 0.047 0.000 1.082 56 Q CA -0.897 54.927 55.803 0.036 0.000 0.849 56 Q CB 1.685 30.447 28.738 0.038 0.000 1.377 56 Q HN 0.286 nan 8.270 nan 0.000 0.452 57 E N 2.850 123.085 120.200 0.058 0.000 2.415 57 E HA -0.041 4.309 4.350 -0.000 0.000 0.260 57 E C -1.586 175.085 176.600 0.118 0.000 1.016 57 E CA -1.128 55.323 56.400 0.085 0.000 0.924 57 E CB 0.285 30.040 29.700 0.092 0.000 0.961 57 E HN 0.361 nan 8.360 nan 0.000 0.459 58 P HA -0.241 nan 4.420 nan 0.000 0.216 58 P C 1.374 178.759 177.300 0.142 0.000 1.153 58 P CA 0.938 64.103 63.100 0.109 0.000 0.858 58 P CB 0.213 31.958 31.700 0.075 0.000 0.789 59 L N 0.059 121.435 121.223 0.256 0.000 2.189 59 L HA -0.127 4.213 4.340 -0.000 0.000 0.214 59 L C 2.495 179.499 176.870 0.224 0.000 1.097 59 L CA 1.910 56.887 54.840 0.229 0.000 0.764 59 L CB -1.110 41.216 42.059 0.445 0.000 0.900 59 L HN -0.071 nan 8.230 nan 0.000 0.436 60 K N -2.018 118.483 120.400 0.170 0.000 2.242 60 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 60 K C 1.818 178.475 176.600 0.096 0.000 1.050 60 K CA 0.661 57.020 56.287 0.121 0.000 0.981 60 K CB 0.242 32.794 32.500 0.087 0.000 0.795 60 K HN 0.192 nan 8.250 nan 0.000 0.477 61 V N 1.674 121.650 119.914 0.103 0.000 2.490 61 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 61 V C 1.932 178.075 176.094 0.082 0.000 1.061 61 V CA 1.528 63.873 62.300 0.075 0.000 1.064 61 V CB -0.606 31.260 31.823 0.073 0.000 0.670 61 V HN 0.304 nan 8.190 nan 0.000 0.461 62 F N 1.596 121.523 119.950 -0.038 0.000 2.022 62 F HA -0.109 4.418 4.527 -0.000 0.000 0.293 62 F C 2.425 178.177 175.800 -0.080 0.000 1.142 62 F CA 1.772 59.722 58.000 -0.084 0.000 1.177 62 F CB -0.478 38.475 39.000 -0.079 0.000 0.982 62 F HN -0.065 nan 8.300 nan 0.000 0.473 63 K N -0.283 120.052 120.400 -0.108 0.000 2.160 63 K HA -0.279 4.041 4.320 -0.000 0.000 0.206 63 K C 2.049 178.542 176.600 -0.178 0.000 1.047 63 K CA 1.656 57.818 56.287 -0.209 0.000 0.930 63 K CB -0.389 32.116 32.500 0.008 0.000 0.720 63 K HN 0.328 nan 8.250 nan 0.000 0.450 64 Q N 1.042 120.784 119.800 -0.097 0.000 2.119 64 Q HA -0.078 4.262 4.340 -0.000 0.000 0.201 64 Q C 1.841 177.780 176.000 -0.102 0.000 0.972 64 Q CA 1.703 57.465 55.803 -0.069 0.000 0.847 64 Q CB -0.250 28.473 28.738 -0.025 0.000 0.903 64 Q HN 0.292 nan 8.270 nan 0.000 0.433 65 A N -0.315 122.415 122.820 -0.149 0.000 1.834 65 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 65 A C 2.242 179.724 177.584 -0.170 0.000 1.203 65 A CA 1.926 53.875 52.037 -0.148 0.000 0.621 65 A CB -1.337 17.552 19.000 -0.185 0.000 0.841 65 A HN 0.245 nan 8.150 nan 0.000 0.446 66 V N 0.414 120.138 119.914 -0.317 0.000 2.233 66 V HA -0.388 3.732 4.120 -0.000 0.000 0.256 66 V C 2.662 178.682 176.094 -0.124 0.000 1.069 66 V CA 2.925 65.070 62.300 -0.258 0.000 1.054 66 V CB -0.941 30.649 31.823 -0.389 0.000 0.664 66 V HN 0.815 nan 8.190 nan 0.000 0.453 67 E N 0.348 120.477 120.200 -0.118 0.000 2.233 67 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 67 E C 1.716 178.299 176.600 -0.028 0.000 1.004 67 E CA 1.790 58.153 56.400 -0.061 0.000 0.819 67 E CB -0.308 29.360 29.700 -0.053 0.000 0.738 67 E HN 0.693 nan 8.360 nan 0.000 0.478 68 N N -1.000 117.683 118.700 -0.028 0.000 2.356 68 N HA 0.001 4.741 4.740 -0.000 0.000 0.178 68 N C 0.755 176.283 175.510 0.030 0.000 1.075 68 N CA 0.772 53.820 53.050 -0.003 0.000 0.889 68 N CB 0.767 39.247 38.487 -0.013 0.000 0.999 68 N HN 0.103 nan 8.380 nan 0.000 0.464 69 V N 0.388 120.333 119.914 0.051 0.000 3.596 69 V HA 0.134 4.254 4.120 -0.000 0.000 0.289 69 V C 0.626 176.868 176.094 0.247 0.000 1.336 69 V CA 0.237 62.630 62.300 0.154 0.000 1.137 69 V CB -0.408 31.521 31.823 0.176 0.000 0.966 69 V HN 0.015 nan 8.190 nan 0.000 0.428 70 K N 3.477 123.954 120.400 0.128 0.000 2.267 70 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 70 K C -2.518 174.165 176.600 0.137 0.000 1.078 70 K CA -1.644 54.706 56.287 0.105 0.000 0.903 70 K CB 1.199 33.712 32.500 0.022 0.000 1.111 70 K HN 0.186 nan 8.250 nan 0.000 0.475 71 P HA 0.080 nan 4.420 nan 0.000 0.281 71 P C -0.496 176.854 177.300 0.084 0.000 1.252 71 P CA -0.289 62.925 63.100 0.191 0.000 0.778 71 P CB 1.005 32.914 31.700 0.349 0.000 0.895 72 R N 2.162 122.696 120.500 0.057 0.000 2.223 72 R HA 0.286 4.626 4.340 -0.000 0.000 0.198 72 R C 0.755 177.067 176.300 0.021 0.000 0.984 72 R CA 0.276 56.393 56.100 0.028 0.000 1.018 72 R CB 0.056 30.369 30.300 0.021 0.000 0.945 72 R HN 0.354 nan 8.270 nan 0.000 0.479 73 M N 1.044 120.663 119.600 0.031 0.000 2.631 73 M HA 0.362 4.842 4.480 -0.000 0.000 0.288 73 M C -1.112 175.206 176.300 0.030 0.000 1.260 73 M CA -0.724 54.588 55.300 0.019 0.000 0.842 73 M CB 2.606 35.217 32.600 0.018 0.000 1.743 73 M HN 0.186 nan 8.290 nan 0.000 0.461 74 E N -0.059 120.146 120.200 0.008 0.000 2.429 74 E HA 0.667 5.017 4.350 -0.000 0.000 0.280 74 E C -1.933 174.655 176.600 -0.020 0.000 1.068 74 E CA -0.943 55.465 56.400 0.014 0.000 0.837 74 E CB 1.628 31.341 29.700 0.022 0.000 1.357 74 E HN 0.310 nan 8.360 nan 0.000 0.455 75 V N 0.712 120.617 119.914 -0.015 0.000 2.630 75 V HA 0.605 4.725 4.120 -0.000 0.000 0.305 75 V C -0.247 175.804 176.094 -0.072 0.000 1.046 75 V CA -0.690 61.591 62.300 -0.032 0.000 0.934 75 V CB 1.384 33.203 31.823 -0.006 0.000 1.003 75 V HN 0.574 nan 8.190 nan 0.000 0.451 76 R N 1.886 122.318 120.500 -0.113 0.000 2.500 76 R HA 0.414 4.754 4.340 -0.000 0.000 0.299 76 R C -0.284 176.001 176.300 -0.025 0.000 1.038 76 R CA -0.284 55.704 56.100 -0.186 0.000 0.903 76 R CB 1.927 31.896 30.300 -0.551 0.000 1.177 76 R HN 0.792 nan 8.270 nan 0.000 0.455 77 S N 1.930 117.665 115.700 0.057 0.000 2.564 77 S HA 0.059 4.529 4.470 -0.000 0.000 0.263 77 S C -0.030 174.763 174.600 0.321 0.000 1.378 77 S CA 0.431 58.720 58.200 0.147 0.000 0.996 77 S CB 0.468 63.728 63.200 0.100 0.000 0.881 77 S HN 0.614 nan 8.310 nan 0.000 0.555 78 R N 1.546 122.203 120.500 0.262 0.000 2.868 78 R HA 0.146 4.486 4.340 -0.000 0.000 0.262 78 R C -1.403 174.909 176.300 0.019 0.000 1.163 78 R CA -0.648 55.590 56.100 0.231 0.000 1.105 78 R CB 0.558 31.093 30.300 0.392 0.000 1.270 78 R HN 0.641 nan 8.270 nan 0.000 0.437 79 R N 2.897 123.361 120.500 -0.060 0.000 2.421 79 R HA 0.246 4.586 4.340 -0.000 0.000 0.305 79 R C -0.710 175.455 176.300 -0.225 0.000 1.039 79 R CA -0.071 55.948 56.100 -0.135 0.000 1.003 79 R CB 0.988 31.223 30.300 -0.109 0.000 0.959 79 R HN 0.261 nan 8.270 nan 0.000 0.427 80 V N 1.147 120.864 119.914 -0.328 0.000 2.610 80 V HA 0.212 4.332 4.120 -0.000 0.000 0.298 80 V C 0.785 176.663 176.094 -0.359 0.000 1.067 80 V CA -0.918 61.148 62.300 -0.389 0.000 0.894 80 V CB 1.843 33.383 31.823 -0.473 0.000 1.015 80 V HN 1.003 nan 8.190 nan 0.000 0.432 81 G N 3.285 111.954 108.800 -0.219 0.000 2.318 81 G HA2 0.151 4.111 3.960 -0.000 0.000 0.272 81 G HA3 0.151 4.111 3.960 -0.000 0.000 0.272 81 G C 1.077 175.912 174.900 -0.108 0.000 0.845 81 G CA 1.495 46.519 45.100 -0.127 0.000 1.153 81 G HN 2.084 nan 8.290 nan 0.000 0.460 82 G N -0.771 107.950 108.800 -0.132 0.000 1.742 82 G HA2 0.405 4.365 3.960 -0.000 0.000 0.185 82 G HA3 0.405 4.365 3.960 -0.000 0.000 0.185 82 G C 0.763 175.593 174.900 -0.117 0.000 1.174 82 G CA 1.011 46.061 45.100 -0.083 0.000 1.276 82 G HN 1.926 nan 8.290 nan 0.000 0.424 83 A N 0.062 122.800 122.820 -0.138 0.000 2.251 83 A HA 0.618 4.938 4.320 -0.000 0.000 0.278 83 A C 0.274 177.726 177.584 -0.221 0.000 1.206 83 A CA 0.393 52.380 52.037 -0.083 0.000 0.822 83 A CB 0.084 19.190 19.000 0.177 0.000 1.187 83 A HN 0.703 nan 8.150 nan 0.000 0.504 84 N N 0.490 119.164 118.700 -0.044 0.000 3.114 84 N HA 0.184 4.924 4.740 -0.000 0.000 0.289 84 N C -1.355 174.230 175.510 0.124 0.000 1.519 84 N CA 0.107 53.152 53.050 -0.009 0.000 1.026 84 N CB 0.143 38.645 38.487 0.025 0.000 1.306 84 N HN 0.587 nan 8.380 nan 0.000 0.495 85 Y N 0.989 121.305 120.300 0.025 0.000 2.863 85 Y HA -0.133 4.417 4.550 -0.000 0.000 0.359 85 Y C 1.112 176.983 175.900 -0.048 0.000 1.312 85 Y CA -0.387 57.658 58.100 -0.092 0.000 1.650 85 Y CB 0.285 38.774 38.460 0.050 0.000 1.201 85 Y HN 0.088 nan 8.280 nan 0.000 0.531 86 Q N 3.623 123.432 119.800 0.014 0.000 2.283 86 Q HA 0.054 4.394 4.340 -0.000 0.000 0.269 86 Q C -0.356 175.667 176.000 0.040 0.000 1.187 86 Q CA 0.116 55.929 55.803 0.018 0.000 0.922 86 Q CB 0.409 29.125 28.738 -0.037 0.000 1.323 86 Q HN 0.418 nan 8.270 nan 0.000 0.432 87 V N 6.934 126.927 119.914 0.131 0.000 2.465 87 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 87 V C -1.814 174.320 176.094 0.066 0.000 1.045 87 V CA -1.571 60.827 62.300 0.163 0.000 0.938 87 V CB 1.472 33.503 31.823 0.347 0.000 0.986 87 V HN 0.606 nan 8.190 nan 0.000 0.467 88 P HA 0.479 nan 4.420 nan 0.000 0.278 88 P C -0.993 176.321 177.300 0.023 0.000 1.238 88 P CA -0.344 62.777 63.100 0.035 0.000 0.794 88 P CB 1.299 33.030 31.700 0.051 0.000 0.955 89 M N -1.229 118.364 119.600 -0.012 0.000 2.624 89 M HA 0.340 4.820 4.480 -0.000 0.000 0.286 89 M C -1.042 175.237 176.300 -0.036 0.000 1.095 89 M CA -0.879 54.406 55.300 -0.024 0.000 0.865 89 M CB 1.443 33.998 32.600 -0.075 0.000 1.762 89 M HN 0.107 nan 8.290 nan 0.000 0.527 90 E N 1.177 121.366 120.200 -0.018 0.000 2.485 90 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 90 E C -0.799 175.778 176.600 -0.039 0.000 1.090 90 E CA -0.091 56.299 56.400 -0.017 0.000 0.987 90 E CB 0.780 30.477 29.700 -0.005 0.000 0.974 90 E HN 0.406 nan 8.360 nan 0.000 0.455 91 V N 2.082 121.977 119.914 -0.032 0.000 2.495 91 V HA 0.129 4.249 4.120 -0.000 0.000 0.298 91 V C 0.135 176.204 176.094 -0.042 0.000 1.031 91 V CA -0.797 61.474 62.300 -0.048 0.000 0.871 91 V CB 1.632 33.429 31.823 -0.043 0.000 0.988 91 V HN 0.815 nan 8.190 nan 0.000 0.432 92 S N 6.601 122.271 115.700 -0.049 0.000 2.568 92 S HA 0.158 4.628 4.470 -0.000 0.000 0.282 92 S C -0.867 173.709 174.600 -0.041 0.000 1.338 92 S CA -0.402 57.775 58.200 -0.038 0.000 1.045 92 S CB 0.842 64.018 63.200 -0.039 0.000 0.873 92 S HN 0.673 nan 8.310 nan 0.000 0.516 93 P HA -0.243 nan 4.420 nan 0.000 0.216 93 P C 1.533 178.809 177.300 -0.040 0.000 1.154 93 P CA 1.411 64.493 63.100 -0.030 0.000 0.865 93 P CB 0.001 31.690 31.700 -0.020 0.000 0.789 94 R N 0.938 121.415 120.500 -0.039 0.000 2.082 94 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 94 R C 2.647 178.907 176.300 -0.068 0.000 1.136 94 R CA 2.099 58.171 56.100 -0.045 0.000 0.935 94 R CB -1.594 28.684 30.300 -0.038 0.000 0.842 94 R HN -0.002 nan 8.270 nan 0.000 0.430 95 R N 0.101 120.555 120.500 -0.077 0.000 2.083 95 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 95 R C 2.372 178.586 176.300 -0.145 0.000 1.137 95 R CA 2.156 58.189 56.100 -0.110 0.000 0.951 95 R CB -0.312 29.924 30.300 -0.108 0.000 0.851 95 R HN 0.472 nan 8.270 nan 0.000 0.434 96 Q N 0.140 119.870 119.800 -0.117 0.000 2.047 96 Q HA -0.341 3.999 4.340 -0.000 0.000 0.211 96 Q C 2.262 178.174 176.000 -0.146 0.000 1.005 96 Q CA 2.488 58.217 55.803 -0.123 0.000 0.866 96 Q CB -0.283 28.415 28.738 -0.066 0.000 0.938 96 Q HN 0.492 nan 8.270 nan 0.000 0.414 97 Q N 0.016 119.754 119.800 -0.104 0.000 2.077 97 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 97 Q C 2.110 178.036 176.000 -0.124 0.000 0.989 97 Q CA 1.976 57.723 55.803 -0.093 0.000 0.853 97 Q CB -0.054 28.649 28.738 -0.058 0.000 0.907 97 Q HN 0.290 nan 8.270 nan 0.000 0.418 98 S N 0.936 116.551 115.700 -0.143 0.000 2.374 98 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 98 S C 1.960 176.395 174.600 -0.275 0.000 1.037 98 S CA 1.442 59.542 58.200 -0.167 0.000 1.024 98 S CB -0.310 62.797 63.200 -0.155 0.000 0.861 98 S HN 0.347 nan 8.310 nan 0.000 0.456 99 L N 1.183 122.150 121.223 -0.425 0.000 1.988 99 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 99 L C 2.883 179.306 176.870 -0.747 0.000 1.071 99 L CA 1.153 55.477 54.840 -0.861 0.000 0.744 99 L CB -1.037 40.304 42.059 -1.198 0.000 0.893 99 L HN 0.308 nan 8.230 nan 0.000 0.433 100 A N 0.825 123.420 122.820 -0.375 0.000 1.870 100 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 100 A C 2.271 179.885 177.584 0.050 0.000 1.224 100 A CA 2.248 54.270 52.037 -0.026 0.000 0.650 100 A CB -1.177 17.810 19.000 -0.021 0.000 0.836 100 A HN 0.372 nan 8.150 nan 0.000 0.454 101 L N -1.331 119.904 121.223 0.021 0.000 1.990 101 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 101 L C 2.875 179.802 176.870 0.094 0.000 1.072 101 L CA 2.205 57.140 54.840 0.158 0.000 0.755 101 L CB -0.667 41.469 42.059 0.128 0.000 0.889 101 L HN 0.526 nan 8.230 nan 0.000 0.432 102 R N -0.516 119.953 120.500 -0.052 0.000 2.091 102 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 102 R C 2.277 178.636 176.300 0.098 0.000 1.136 102 R CA 1.844 57.911 56.100 -0.055 0.000 0.959 102 R CB -0.249 29.958 30.300 -0.155 0.000 0.856 102 R HN 0.362 nan 8.270 nan 0.000 0.437 103 W N 1.075 122.389 121.300 0.024 0.000 2.358 103 W HA -0.121 4.539 4.660 -0.000 0.000 0.303 103 W C 2.062 178.615 176.519 0.057 0.000 1.208 103 W CA 0.672 58.033 57.345 0.027 0.000 1.274 103 W CB -0.928 28.542 29.460 0.017 0.000 1.138 103 W HN 0.150 nan 8.180 nan 0.000 0.515 104 L N -0.515 120.912 121.223 0.340 0.000 1.955 104 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 104 L C 2.380 179.410 176.870 0.266 0.000 1.072 104 L CA 1.395 56.423 54.840 0.314 0.000 0.755 104 L CB -1.653 40.664 42.059 0.430 0.000 0.888 104 L HN -0.279 nan 8.230 nan 0.000 0.432 105 V N -0.386 119.646 119.914 0.198 0.000 2.317 105 V HA -0.373 3.747 4.120 -0.000 0.000 0.251 105 V C 2.518 178.650 176.094 0.063 0.000 1.065 105 V CA 1.902 64.225 62.300 0.038 0.000 1.049 105 V CB -0.662 31.058 31.823 -0.171 0.000 0.651 105 V HN 0.502 nan 8.190 nan 0.000 0.450 106 Q N -0.496 119.359 119.800 0.092 0.000 1.967 106 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 106 Q C 2.475 178.525 176.000 0.085 0.000 0.985 106 Q CA 1.790 57.646 55.803 0.088 0.000 0.839 106 Q CB -0.467 28.351 28.738 0.133 0.000 0.906 106 Q HN 0.653 nan 8.270 nan 0.000 0.423 107 A N 0.944 123.826 122.820 0.104 0.000 1.978 107 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 107 A C 2.213 179.844 177.584 0.079 0.000 1.170 107 A CA 1.697 53.776 52.037 0.071 0.000 0.636 107 A CB -0.710 18.328 19.000 0.062 0.000 0.810 107 A HN 0.435 nan 8.150 nan 0.000 0.448 108 A N -0.006 122.878 122.820 0.108 0.000 1.898 108 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 108 A C 1.782 179.415 177.584 0.081 0.000 1.181 108 A CA 1.404 53.509 52.037 0.114 0.000 0.620 108 A CB -0.470 18.626 19.000 0.159 0.000 0.819 108 A HN 0.521 nan 8.150 nan 0.000 0.442 109 N N -0.255 118.482 118.700 0.063 0.000 2.521 109 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 109 N C 1.048 176.580 175.510 0.037 0.000 1.146 109 N CA 0.357 53.433 53.050 0.042 0.000 0.893 109 N CB 0.152 38.655 38.487 0.026 0.000 0.975 109 N HN 0.426 nan 8.380 nan 0.000 0.451 110 Q N 0.126 119.951 119.800 0.042 0.000 2.384 110 Q HA 0.155 4.495 4.340 -0.000 0.000 0.207 110 Q C 0.637 176.657 176.000 0.034 0.000 0.904 110 Q CA 0.075 55.897 55.803 0.032 0.000 0.933 110 Q CB 0.545 29.299 28.738 0.026 0.000 1.077 110 Q HN 0.304 nan 8.270 nan 0.000 0.522 111 R N 0.965 121.493 120.500 0.047 0.000 2.893 111 R HA -0.013 4.327 4.340 -0.000 0.000 0.279 111 R C -1.140 175.188 176.300 0.047 0.000 1.076 111 R CA -0.568 55.565 56.100 0.054 0.000 1.203 111 R CB 0.040 30.389 30.300 0.083 0.000 1.137 111 R HN 0.022 nan 8.270 nan 0.000 0.541 112 P HA -0.031 nan 4.420 nan 0.000 0.218 112 P C -0.797 176.531 177.300 0.048 0.000 1.147 112 P CA 0.514 63.640 63.100 0.044 0.000 0.863 112 P CB 0.031 31.754 31.700 0.039 0.000 0.812 113 E N 2.069 122.310 120.200 0.069 0.000 2.765 113 E HA -0.131 4.219 4.350 -0.000 0.000 0.256 113 E C 0.831 177.450 176.600 0.032 0.000 0.935 113 E CA 0.386 56.821 56.400 0.058 0.000 0.954 113 E CB 0.487 30.232 29.700 0.074 0.000 0.908 113 E HN 0.253 nan 8.360 nan 0.000 0.500 114 R N 2.897 123.411 120.500 0.024 0.000 2.094 114 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 114 R C 0.824 177.130 176.300 0.009 0.000 1.137 114 R CA 1.253 57.362 56.100 0.016 0.000 0.943 114 R CB -0.347 29.961 30.300 0.014 0.000 0.850 114 R HN 0.412 nan 8.270 nan 0.000 0.433 115 R N 1.029 121.530 120.500 0.001 0.000 2.421 115 R HA 0.052 4.392 4.340 -0.000 0.000 0.305 115 R C 1.176 177.470 176.300 -0.011 0.000 1.039 115 R CA -0.003 56.093 56.100 -0.007 0.000 1.003 115 R CB 0.777 31.068 30.300 -0.015 0.000 0.959 115 R HN 0.299 nan 8.270 nan 0.000 0.427 116 A N 4.024 126.844 122.820 -0.001 0.000 1.873 116 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 116 A C 2.241 179.828 177.584 0.005 0.000 1.193 116 A CA 2.061 54.102 52.037 0.007 0.000 0.629 116 A CB -0.746 18.261 19.000 0.011 0.000 0.826 116 A HN 0.858 nan 8.150 nan 0.000 0.447 117 A N -0.781 122.040 122.820 0.000 0.000 2.042 117 A HA -0.066 4.254 4.320 -0.000 0.000 0.222 117 A C 2.205 179.763 177.584 -0.044 0.000 1.167 117 A CA 2.123 54.159 52.037 -0.002 0.000 0.649 117 A CB -0.945 18.052 19.000 -0.005 0.000 0.809 117 A HN 0.469 nan 8.150 nan 0.000 0.457 118 V N -0.322 119.537 119.914 -0.092 0.000 2.239 118 V HA -0.252 3.868 4.120 -0.000 0.000 0.242 118 V C 2.463 178.421 176.094 -0.227 0.000 1.038 118 V CA 1.961 64.117 62.300 -0.239 0.000 1.002 118 V CB -0.945 30.720 31.823 -0.264 0.000 0.641 118 V HN 0.543 nan 8.190 nan 0.000 0.449 119 R N -0.157 120.291 120.500 -0.087 0.000 2.165 119 R HA -0.226 4.114 4.340 -0.000 0.000 0.254 119 R C 2.225 178.576 176.300 0.086 0.000 1.153 119 R CA 2.111 58.227 56.100 0.026 0.000 0.971 119 R CB -0.632 29.699 30.300 0.053 0.000 0.878 119 R HN 0.455 nan 8.270 nan 0.000 0.449 120 I N 0.241 120.871 120.570 0.100 0.000 2.142 120 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 120 I C 2.694 178.909 176.117 0.163 0.000 1.078 120 I CA 1.344 62.767 61.300 0.206 0.000 1.343 120 I CB -0.938 37.237 38.000 0.291 0.000 1.046 120 I HN 0.222 nan 8.210 nan 0.000 0.405 121 A N 0.506 123.365 122.820 0.065 0.000 1.859 121 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 121 A C 2.138 179.803 177.584 0.134 0.000 1.198 121 A CA 2.016 54.078 52.037 0.041 0.000 0.629 121 A CB -1.417 17.553 19.000 -0.051 0.000 0.830 121 A HN 0.488 nan 8.150 nan 0.000 0.446 122 H N -1.634 117.470 119.070 0.056 0.000 2.253 122 H HA -0.181 4.375 4.556 -0.000 0.000 0.296 122 H C 2.330 177.689 175.328 0.052 0.000 1.067 122 H CA 1.357 57.432 56.048 0.046 0.000 1.245 122 H CB -0.085 29.701 29.762 0.040 0.000 1.364 122 H HN 0.569 nan 8.280 nan 0.000 0.494 123 E N 1.175 121.505 120.200 0.217 0.000 2.113 123 E HA -0.227 4.123 4.350 -0.000 0.000 0.210 123 E C 2.240 178.909 176.600 0.115 0.000 1.040 123 E CA 1.420 57.907 56.400 0.146 0.000 0.847 123 E CB -0.548 29.247 29.700 0.159 0.000 0.755 123 E HN 0.366 nan 8.360 nan 0.000 0.459 124 L N -0.596 120.703 121.223 0.126 0.000 1.978 124 L HA -0.307 4.033 4.340 -0.000 0.000 0.218 124 L C 2.741 179.644 176.870 0.056 0.000 1.075 124 L CA 2.159 57.048 54.840 0.081 0.000 0.767 124 L CB -0.504 41.618 42.059 0.106 0.000 0.890 124 L HN 0.323 nan 8.230 nan 0.000 0.434 125 M N -0.866 118.778 119.600 0.074 0.000 2.080 125 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 125 M C 1.838 178.156 176.300 0.031 0.000 1.068 125 M CA 1.889 57.220 55.300 0.052 0.000 1.109 125 M CB -0.832 31.807 32.600 0.065 0.000 1.342 125 M HN 0.184 nan 8.290 nan 0.000 0.405 126 D N 0.946 121.367 120.400 0.036 0.000 2.133 126 D HA -0.168 4.472 4.640 -0.000 0.000 0.192 126 D C 2.039 178.345 176.300 0.010 0.000 1.001 126 D CA 2.002 56.011 54.000 0.016 0.000 0.844 126 D CB -0.244 40.568 40.800 0.021 0.000 0.944 126 D HN 0.392 nan 8.370 nan 0.000 0.447 127 A N 0.657 123.487 122.820 0.017 0.000 1.917 127 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 127 A C 2.266 179.845 177.584 -0.009 0.000 1.182 127 A CA 2.525 54.564 52.037 0.003 0.000 0.633 127 A CB -1.027 17.972 19.000 -0.001 0.000 0.819 127 A HN 0.265 nan 8.150 nan 0.000 0.448 128 A N -0.430 122.385 122.820 -0.008 0.000 1.851 128 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 128 A C 1.905 179.485 177.584 -0.007 0.000 1.195 128 A CA 1.763 53.794 52.037 -0.010 0.000 0.622 128 A CB -0.566 18.434 19.000 0.000 0.000 0.831 128 A HN 0.454 nan 8.150 nan 0.000 0.444 129 E N -1.311 118.887 120.200 -0.003 0.000 2.160 129 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 129 E C 1.372 177.966 176.600 -0.009 0.000 0.991 129 E CA 1.200 57.597 56.400 -0.005 0.000 0.810 129 E CB -0.469 29.227 29.700 -0.007 0.000 0.742 129 E HN 1.026 nan 8.360 nan 0.000 0.466 130 G N 1.100 109.895 108.800 -0.010 0.000 2.141 130 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.164 130 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.164 130 G C 0.127 175.017 174.900 -0.016 0.000 1.009 130 G CA 0.298 45.391 45.100 -0.012 0.000 0.677 130 G HN 0.357 nan 8.290 nan 0.000 0.508 131 K N -0.705 119.686 120.400 -0.014 0.000 2.208 131 K HA 0.899 5.219 4.320 -0.000 0.000 0.241 131 K C 0.487 177.078 176.600 -0.014 0.000 1.087 131 K CA -0.732 55.545 56.287 -0.018 0.000 0.883 131 K CB 1.825 34.314 32.500 -0.018 0.000 1.360 131 K HN 1.749 nan 8.250 nan 0.000 0.496 132 G N -1.277 107.514 108.800 -0.016 0.000 2.675 132 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.686 132 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.686 132 G C 0.578 175.466 174.900 -0.021 0.000 1.215 132 G CA -0.363 44.733 45.100 -0.007 0.000 0.777 132 G HN 0.878 nan 8.290 nan 0.000 0.638 133 G N 0.343 109.134 108.800 -0.014 0.000 2.503 133 G HA2 0.154 4.114 3.960 -0.000 0.000 0.221 133 G HA3 0.154 4.114 3.960 -0.000 0.000 0.221 133 G C 2.059 176.916 174.900 -0.071 0.000 1.131 133 G CA 3.024 48.101 45.100 -0.038 0.000 0.756 133 G HN 2.068 nan 8.290 nan 0.000 0.572 134 A N 0.324 123.129 122.820 -0.025 0.000 1.824 134 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 134 A C 2.589 180.113 177.584 -0.100 0.000 1.209 134 A CA 2.138 54.164 52.037 -0.019 0.000 0.614 134 A CB -1.043 18.007 19.000 0.084 0.000 0.852 134 A HN 0.376 nan 8.150 nan 0.000 0.447 135 V N 1.265 121.151 119.914 -0.047 0.000 2.313 135 V HA -0.369 3.751 4.120 -0.000 0.000 0.253 135 V C 2.613 178.632 176.094 -0.126 0.000 1.070 135 V CA 2.610 64.873 62.300 -0.063 0.000 1.057 135 V CB -0.879 30.923 31.823 -0.034 0.000 0.653 135 V HN 0.662 nan 8.190 nan 0.000 0.450 136 K N 0.611 120.932 120.400 -0.132 0.000 1.987 136 K HA -0.276 4.044 4.320 -0.000 0.000 0.216 136 K C 2.244 178.700 176.600 -0.240 0.000 1.051 136 K CA 2.265 58.463 56.287 -0.149 0.000 0.942 136 K CB -0.340 32.087 32.500 -0.123 0.000 0.722 136 K HN 0.485 nan 8.250 nan 0.000 0.444 137 K N 0.835 121.014 120.400 -0.369 0.000 2.052 137 K HA -0.225 4.095 4.320 -0.000 0.000 0.215 137 K C 2.252 178.447 176.600 -0.675 0.000 1.053 137 K CA 1.757 57.687 56.287 -0.595 0.000 0.934 137 K CB -0.331 31.565 32.500 -1.006 0.000 0.717 137 K HN 0.150 nan 8.250 nan 0.000 0.450 138 K N 1.856 121.823 120.400 -0.723 0.000 2.089 138 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 138 K C 1.643 178.142 176.600 -0.168 0.000 1.048 138 K CA 1.917 57.967 56.287 -0.395 0.000 0.926 138 K CB -0.060 32.389 32.500 -0.086 0.000 0.714 138 K HN 0.332 nan 8.250 nan 0.000 0.448 139 E N -0.071 120.036 120.200 -0.155 0.000 2.112 139 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 139 E C 1.675 178.220 176.600 -0.091 0.000 0.979 139 E CA 1.084 57.430 56.400 -0.089 0.000 0.814 139 E CB -0.054 29.602 29.700 -0.074 0.000 0.762 139 E HN 0.400 nan 8.360 nan 0.000 0.460 140 D N 0.455 120.775 120.400 -0.132 0.000 2.178 140 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 140 D C 1.875 178.126 176.300 -0.082 0.000 0.980 140 D CA 0.677 54.613 54.000 -0.107 0.000 0.842 140 D CB 0.036 40.755 40.800 -0.135 0.000 0.948 140 D HN -0.037 nan 8.370 nan 0.000 0.472 141 V N 0.834 120.689 119.914 -0.098 0.000 2.221 141 V HA -0.226 3.894 4.120 -0.000 0.000 0.242 141 V C 2.122 178.214 176.094 -0.002 0.000 1.041 141 V CA 1.680 63.963 62.300 -0.028 0.000 0.995 141 V CB -0.534 31.307 31.823 0.031 0.000 0.635 141 V HN 0.181 nan 8.190 nan 0.000 0.448 142 E N -0.233 119.968 120.200 0.003 0.000 2.208 142 E HA -0.299 4.051 4.350 -0.000 0.000 0.202 142 E C 2.380 178.980 176.600 -0.001 0.000 1.014 142 E CA 1.462 57.867 56.400 0.009 0.000 0.819 142 E CB -0.229 29.476 29.700 0.008 0.000 0.735 142 E HN 0.498 nan 8.360 nan 0.000 0.469 143 R N -0.121 120.371 120.500 -0.014 0.000 2.066 143 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 143 R C 2.476 178.771 176.300 -0.007 0.000 1.131 143 R CA 1.187 57.279 56.100 -0.014 0.000 0.955 143 R CB -0.165 30.120 30.300 -0.025 0.000 0.851 143 R HN 0.173 nan 8.270 nan 0.000 0.432 144 M N 0.833 120.428 119.600 -0.009 0.000 2.073 144 M HA -0.118 4.362 4.480 -0.000 0.000 0.258 144 M C 1.408 177.711 176.300 0.005 0.000 1.070 144 M CA 1.319 56.616 55.300 -0.005 0.000 1.103 144 M CB -0.941 31.657 32.600 -0.004 0.000 1.321 144 M HN 0.122 nan 8.290 nan 0.000 0.405 145 A N -0.256 122.570 122.820 0.009 0.000 2.292 145 A HA 0.119 4.439 4.320 -0.000 0.000 0.265 145 A C 1.084 178.678 177.584 0.017 0.000 1.133 145 A CA -0.181 51.866 52.037 0.017 0.000 0.807 145 A CB 0.123 19.134 19.000 0.017 0.000 1.102 145 A HN 0.557 nan 8.150 nan 0.000 0.502 146 E N -2.741 117.473 120.200 0.023 0.000 2.971 146 E HA -0.301 4.049 4.350 -0.000 0.000 0.271 146 E C 0.633 177.243 176.600 0.017 0.000 1.053 146 E CA 1.357 57.768 56.400 0.018 0.000 0.817 146 E CB -1.545 28.162 29.700 0.011 0.000 1.410 146 E HN 1.157 nan 8.360 nan 0.000 0.445 147 A N -0.930 121.904 122.820 0.024 0.000 2.591 147 A HA 0.197 4.517 4.320 -0.000 0.000 0.204 147 A C 0.976 178.589 177.584 0.049 0.000 1.410 147 A CA -0.091 51.961 52.037 0.024 0.000 1.065 147 A CB 0.569 19.576 19.000 0.012 0.000 1.362 147 A HN 0.102 nan 8.150 nan 0.000 0.566 148 N N -0.353 118.386 118.700 0.065 0.000 2.194 148 N HA 0.091 4.831 4.740 -0.000 0.000 0.231 148 N C 0.758 176.362 175.510 0.156 0.000 1.247 148 N CA -0.260 52.865 53.050 0.126 0.000 0.884 148 N CB 0.466 38.976 38.487 0.038 0.000 1.146 148 N HN 0.205 nan 8.380 nan 0.000 0.516 149 R N 1.057 121.609 120.500 0.086 0.000 2.395 149 R HA 0.087 4.427 4.340 -0.000 0.000 0.203 149 R C 1.177 177.499 176.300 0.036 0.000 1.076 149 R CA 0.240 56.376 56.100 0.060 0.000 1.059 149 R CB 0.051 30.370 30.300 0.031 0.000 0.860 149 R HN 0.190 nan 8.270 nan 0.000 0.476 150 A N -0.824 122.019 122.820 0.038 0.000 2.044 150 A HA -0.008 4.312 4.320 -0.000 0.000 0.213 150 A C 0.601 178.073 177.584 -0.187 0.000 1.169 150 A CA 0.341 52.301 52.037 -0.129 0.000 0.724 150 A CB 0.114 18.977 19.000 -0.229 0.000 0.840 150 A HN 0.304 nan 8.150 nan 0.000 0.463 151 Y N -0.459 119.778 120.300 -0.105 0.000 2.746 151 Y HA 0.503 5.053 4.550 -0.000 0.000 0.312 151 Y C 1.760 177.533 175.900 -0.211 0.000 1.117 151 Y CA -0.078 57.872 58.100 -0.250 0.000 1.324 151 Y CB -0.226 38.089 38.460 -0.243 0.000 1.173 151 Y HN 0.295 nan 8.280 nan 0.000 0.529 152 A N -0.546 122.343 122.820 0.114 0.000 2.147 152 A HA -0.066 4.254 4.320 -0.000 0.000 0.211 152 A C 1.717 179.383 177.584 0.136 0.000 1.160 152 A CA 0.459 52.565 52.037 0.115 0.000 0.781 152 A CB -0.646 18.415 19.000 0.101 0.000 0.842 152 A HN 0.614 nan 8.150 nan 0.000 0.475 153 H N -1.788 117.252 119.070 -0.050 0.000 2.568 153 H HA -0.007 4.549 4.556 -0.000 0.000 0.275 153 H C 0.279 175.774 175.328 0.280 0.000 1.028 153 H CA 0.316 56.403 56.048 0.064 0.000 1.173 153 H CB -0.982 28.796 29.762 0.026 0.000 1.335 153 H HN 0.724 nan 8.280 nan 0.000 0.614 154 Y N 0.701 120.915 120.300 -0.143 0.000 2.571 154 Y HA 0.187 4.737 4.550 -0.000 0.000 0.275 154 Y C 1.175 177.129 175.900 0.090 0.000 1.179 154 Y CA -1.080 56.967 58.100 -0.089 0.000 1.242 154 Y CB 0.353 38.790 38.460 -0.038 0.000 1.126 154 Y HN -0.022 nan 8.280 nan 0.000 0.524 155 R N 0.271 120.924 120.500 0.255 0.000 2.527 155 R HA -0.375 3.965 4.340 -0.000 0.000 0.193 155 R C 0.515 177.027 176.300 0.354 0.000 0.826 155 R CA 2.393 58.636 56.100 0.238 0.000 0.565 155 R CB -1.120 29.284 30.300 0.172 0.000 0.782 155 R HN 0.687 nan 8.270 nan 0.000 0.329 156 W N 0.000 121.342 121.300 0.069 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.373 57.345 0.047 0.000 1.226 156 W CB 0.000 29.493 29.460 0.055 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535