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 2pqs_1_B DATA FIRST_RESID 0 DATA SEQUENCE VcTEPLGLKD NTIPNKQITA SSYYKTWGLS AFSWFPYYAR LDNQGKFNAW DATA SEQUENCE TAQTNSASEW LQIDLGSQKR VTGIITQGAR DFGHIQYVAA YRVAYGDDGV DATA SEQUENCE TWTEYKDPGA SESKIFPGNM DNNSHKKNIF ETPFQARFVR IQPVAWHNRI DATA SEQUENCE TLRVELLGc 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.075 176.094 -0.031 0.000 1.182 0 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 0 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 1 c N 1.972 120.551 118.600 -0.035 0.000 4.529 1 c HA -0.091 4.480 4.570 0.001 0.000 0.296 1 c C 1.101 175.152 174.090 -0.065 0.000 1.353 1 c CA 1.729 58.031 56.329 -0.046 0.000 2.011 1 c CB -2.681 39.802 42.510 -0.045 0.000 1.235 1 c HN 1.978 nan 8.230 nan 0.000 0.784 2 T N -3.177 111.341 114.554 -0.061 0.000 3.374 2 T HA 0.418 4.769 4.350 0.001 0.000 0.267 2 T C -0.351 174.311 174.700 -0.062 0.000 0.996 2 T CA -0.207 61.847 62.100 -0.077 0.000 0.977 2 T CB 0.220 69.046 68.868 -0.070 0.000 1.149 2 T HN 0.637 nan 8.240 nan 0.000 0.517 3 E N 3.221 123.387 120.200 -0.056 0.000 2.216 3 E HA 0.345 4.696 4.350 0.001 0.000 0.279 3 E C -2.606 173.967 176.600 -0.045 0.000 0.997 3 E CA -2.843 53.531 56.400 -0.042 0.000 0.817 3 E CB 1.329 31.009 29.700 -0.033 0.000 1.096 3 E HN 0.238 nan 8.360 nan 0.000 0.393 4 P HA -0.048 nan 4.420 nan 0.000 0.263 4 P C 0.189 177.473 177.300 -0.027 0.000 1.195 4 P CA 0.444 63.525 63.100 -0.032 0.000 0.762 4 P CB 0.615 32.302 31.700 -0.022 0.000 0.799 5 L N 2.141 123.348 121.223 -0.027 0.000 2.599 5 L HA 0.171 4.512 4.340 0.001 0.000 0.230 5 L C 1.629 178.491 176.870 -0.012 0.000 1.141 5 L CA 0.962 55.790 54.840 -0.021 0.000 0.877 5 L CB -0.626 41.422 42.059 -0.020 0.000 1.009 5 L HN 0.729 nan 8.230 nan 0.000 0.447 6 G N -1.115 107.680 108.800 -0.007 0.000 2.183 6 G HA2 -0.200 3.761 3.960 0.001 0.000 0.168 6 G HA3 -0.200 3.761 3.960 0.001 0.000 0.168 6 G C 0.609 175.516 174.900 0.011 0.000 1.008 6 G CA -0.169 44.931 45.100 -0.000 0.000 0.677 6 G HN 0.190 nan 8.290 nan 0.000 0.498 7 L N 0.232 121.464 121.223 0.014 0.000 2.034 7 L HA 0.185 4.526 4.340 0.001 0.000 0.203 7 L C 2.720 179.611 176.870 0.036 0.000 1.074 7 L CA 1.872 56.732 54.840 0.032 0.000 0.748 7 L CB -0.374 41.703 42.059 0.030 0.000 0.905 7 L HN 0.247 nan 8.230 nan 0.000 0.439 8 K N 0.620 121.032 120.400 0.021 0.000 2.063 8 K HA -0.222 4.099 4.320 0.001 0.000 0.208 8 K C 1.148 177.764 176.600 0.025 0.000 1.048 8 K CA 1.990 58.291 56.287 0.024 0.000 0.928 8 K CB -0.104 32.403 32.500 0.012 0.000 0.713 8 K HN 0.419 nan 8.250 nan 0.000 0.442 9 D N -0.596 119.815 120.400 0.018 0.000 2.325 9 D HA -0.015 4.626 4.640 0.001 0.000 0.234 9 D C -0.516 175.793 176.300 0.016 0.000 1.122 9 D CA 0.047 54.055 54.000 0.015 0.000 0.850 9 D CB -0.545 40.259 40.800 0.008 0.000 0.921 9 D HN 0.275 nan 8.370 nan 0.000 0.513 10 N N -1.455 117.260 118.700 0.025 0.000 2.678 10 N HA -0.246 4.495 4.740 0.001 0.000 0.250 10 N C 0.704 176.220 175.510 0.010 0.000 1.136 10 N CA 1.401 54.466 53.050 0.025 0.000 0.757 10 N CB -1.818 36.684 38.487 0.024 0.000 1.135 10 N HN 0.236 nan 8.380 nan 0.000 0.565 11 T N -0.076 114.481 114.554 0.005 0.000 2.788 11 T HA -0.015 4.336 4.350 0.001 0.000 0.268 11 T C 0.823 175.519 174.700 -0.006 0.000 1.044 11 T CA 0.788 62.886 62.100 -0.003 0.000 1.139 11 T CB 0.004 68.869 68.868 -0.005 0.000 0.867 11 T HN 0.308 nan 8.240 nan 0.000 0.454 12 I N 3.955 124.525 120.570 0.001 0.000 2.322 12 I HA 0.199 4.369 4.170 0.001 0.000 0.292 12 I C -2.020 174.097 176.117 -0.000 0.000 1.060 12 I CA -2.450 58.849 61.300 -0.001 0.000 1.309 12 I CB 1.101 39.108 38.000 0.011 0.000 1.415 12 I HN 0.020 nan 8.210 nan 0.000 0.492 13 P HA 0.079 nan 4.420 nan 0.000 0.269 13 P C -0.096 177.167 177.300 -0.061 0.000 1.215 13 P CA -0.209 62.863 63.100 -0.047 0.000 0.780 13 P CB 0.784 32.450 31.700 -0.058 0.000 0.898 14 N N 2.520 121.130 118.700 -0.150 0.000 2.091 14 N HA -0.208 4.533 4.740 0.001 0.000 0.193 14 N C 1.615 177.009 175.510 -0.194 0.000 1.021 14 N CA 1.809 54.691 53.050 -0.279 0.000 0.862 14 N CB -0.753 37.183 38.487 -0.919 0.000 1.018 14 N HN 0.604 nan 8.380 nan 0.000 0.429 15 K N 0.716 121.003 120.400 -0.188 0.000 2.218 15 K HA -0.169 4.152 4.320 0.001 0.000 0.205 15 K C 1.285 177.895 176.600 0.017 0.000 1.046 15 K CA 1.398 57.635 56.287 -0.084 0.000 0.933 15 K CB -0.254 32.203 32.500 -0.071 0.000 0.728 15 K HN 0.285 nan 8.250 nan 0.000 0.454 16 Q N 0.427 120.241 119.800 0.024 0.000 2.360 16 Q HA 0.258 4.599 4.340 0.001 0.000 0.202 16 Q C -0.264 175.805 176.000 0.114 0.000 0.915 16 Q CA 0.027 55.873 55.803 0.072 0.000 0.943 16 Q CB 0.330 29.084 28.738 0.027 0.000 1.064 16 Q HN 0.360 nan 8.270 nan 0.000 0.511 17 I N 1.261 121.905 120.570 0.123 0.000 2.382 17 I HA 0.254 4.424 4.170 0.001 0.000 0.286 17 I C -0.017 176.183 176.117 0.137 0.000 1.002 17 I CA -0.516 60.864 61.300 0.134 0.000 1.135 17 I CB 1.699 39.787 38.000 0.146 0.000 1.288 17 I HN -0.044 nan 8.210 nan 0.000 0.448 18 T N 2.483 117.107 114.554 0.117 0.000 2.831 18 T HA 0.963 5.314 4.350 0.001 0.000 0.287 18 T C -0.596 174.048 174.700 -0.092 0.000 1.070 18 T CA -0.908 61.246 62.100 0.091 0.000 1.010 18 T CB 2.474 71.478 68.868 0.226 0.000 1.264 18 T HN 0.691 nan 8.240 nan 0.000 0.532 19 A N 0.212 122.868 122.820 -0.274 0.000 2.599 19 A HA 0.712 5.033 4.320 0.001 0.000 0.290 19 A C 1.041 177.937 177.584 -1.147 0.000 1.101 19 A CA -0.132 51.406 52.037 -0.831 0.000 0.674 19 A CB 0.708 19.138 19.000 -0.950 0.000 1.277 19 A HN 1.413 nan 8.150 nan 0.000 0.419 20 S N 0.073 114.705 115.700 -1.779 0.000 2.383 20 S HA 0.156 4.627 4.470 0.001 0.000 0.229 20 S C 0.894 175.231 174.600 -0.438 0.000 1.030 20 S CA 1.512 58.939 58.200 -1.287 0.000 1.002 20 S CB -0.675 61.812 63.200 -1.187 0.000 0.829 20 S HN 2.446 nan 8.310 nan 0.000 0.467 21 S N -0.645 114.936 115.700 -0.197 0.000 2.643 21 S HA 0.619 5.090 4.470 0.001 0.000 0.266 21 S C -1.539 173.213 174.600 0.252 0.000 1.130 21 S CA -0.952 57.213 58.200 -0.058 0.000 0.817 21 S CB 0.670 63.793 63.200 -0.128 0.000 1.107 21 S HN 0.974 nan 8.310 nan 0.000 0.471 22 Y N -1.299 119.074 120.300 0.121 0.000 2.581 22 Y HA 0.783 5.334 4.550 0.001 0.000 0.337 22 Y C -1.276 174.640 175.900 0.026 0.000 1.108 22 Y CA -1.604 56.578 58.100 0.138 0.000 1.033 22 Y CB 0.276 38.873 38.460 0.228 0.000 1.318 22 Y HN 0.910 nan 8.280 nan 0.000 0.459 23 Y N 2.581 122.897 120.300 0.026 0.000 2.301 23 Y HA 0.557 5.108 4.550 0.001 0.000 0.328 23 Y C -0.600 175.435 175.900 0.226 0.000 1.242 23 Y CA -0.493 57.593 58.100 -0.022 0.000 1.323 23 Y CB 1.130 39.443 38.460 -0.245 0.000 1.266 23 Y HN 0.668 nan 8.280 nan 0.000 0.527 24 K N 3.836 124.038 120.400 -0.330 0.000 2.559 24 K HA 0.232 4.552 4.320 0.001 0.000 0.249 24 K C -0.938 175.518 176.600 -0.240 0.000 0.958 24 K CA -0.649 55.574 56.287 -0.107 0.000 0.901 24 K CB 1.425 33.847 32.500 -0.129 0.000 1.124 24 K HN 0.621 nan 8.250 nan 0.000 0.437 25 T N 2.705 117.393 114.554 0.223 0.000 2.908 25 T HA -0.092 4.258 4.350 0.001 0.000 0.301 25 T C 0.188 174.977 174.700 0.148 0.000 1.019 25 T CA 0.577 62.771 62.100 0.157 0.000 1.152 25 T CB 0.010 69.008 68.868 0.217 0.000 0.966 25 T HN 0.597 nan 8.240 nan 0.000 0.540 26 W N 1.661 123.057 121.300 0.160 0.000 4.551 26 W HA -0.263 4.398 4.660 0.002 0.000 0.343 26 W C 1.296 177.825 176.519 0.017 0.000 1.269 26 W CA 1.082 58.491 57.345 0.106 0.000 0.799 26 W CB -2.437 27.135 29.460 0.186 0.000 2.352 26 W HN 1.329 nan 8.180 nan 0.000 1.462 27 G N -0.514 108.334 108.800 0.081 0.000 2.175 27 G HA2 -0.324 3.637 3.960 0.001 0.000 0.265 27 G HA3 -0.324 3.637 3.960 0.001 0.000 0.265 27 G C 0.208 175.112 174.900 0.006 0.000 0.979 27 G CA 0.389 45.482 45.100 -0.011 0.000 0.663 27 G HN 0.332 nan 8.290 nan 0.000 0.533 28 L N 1.025 122.283 121.223 0.059 0.000 2.313 28 L HA 0.389 4.730 4.340 0.001 0.000 0.282 28 L C 1.901 178.699 176.870 -0.119 0.000 1.092 28 L CA 0.244 55.051 54.840 -0.055 0.000 0.831 28 L CB 1.431 43.405 42.059 -0.141 0.000 1.159 28 L HN 0.176 nan 8.230 nan 0.000 0.442 29 S N 3.038 118.672 115.700 -0.110 0.000 2.387 29 S HA -0.241 4.230 4.470 0.001 0.000 0.230 29 S C 1.947 176.468 174.600 -0.131 0.000 1.035 29 S CA 1.789 59.945 58.200 -0.073 0.000 1.014 29 S CB 0.066 63.259 63.200 -0.012 0.000 0.836 29 S HN 0.821 nan 8.310 nan 0.000 0.466 30 A N -0.236 122.437 122.820 -0.244 0.000 2.067 30 A HA 0.178 4.498 4.320 0.001 0.000 0.219 30 A C 1.286 178.708 177.584 -0.268 0.000 1.158 30 A CA 0.652 52.530 52.037 -0.264 0.000 0.661 30 A CB -0.538 18.214 19.000 -0.413 0.000 0.801 30 A HN 0.685 nan 8.150 nan 0.000 0.452 31 F N 1.218 120.929 119.950 -0.398 0.000 2.925 31 F HA 0.146 4.674 4.527 0.001 0.000 0.302 31 F C 0.690 176.152 175.800 -0.563 0.000 1.189 31 F CA -0.534 56.989 58.000 -0.795 0.000 1.346 31 F CB 0.297 39.016 39.000 -0.469 0.000 0.954 31 F HN 0.158 nan 8.300 nan 0.000 0.506 32 S N -1.452 114.011 115.700 -0.395 0.000 2.562 32 S HA 0.173 4.644 4.470 0.001 0.000 0.275 32 S C -0.723 173.563 174.600 -0.523 0.000 1.281 32 S CA -0.676 57.273 58.200 -0.418 0.000 1.045 32 S CB 0.726 63.441 63.200 -0.809 0.000 0.962 32 S HN 0.332 nan 8.310 nan 0.000 0.503 33 W N 2.518 123.717 121.300 -0.168 0.000 1.611 33 W HA 0.408 5.069 4.660 0.001 0.000 0.395 33 W C -0.522 175.861 176.519 -0.226 0.000 0.698 33 W CA -1.646 55.699 57.345 0.001 0.000 1.845 33 W CB -1.102 28.419 29.460 0.102 0.000 1.818 33 W HN 0.565 nan 8.180 nan 0.000 0.270 34 F N 4.156 123.717 119.950 -0.647 0.000 2.642 34 F HA -0.122 4.406 4.527 0.001 0.000 0.371 34 F C -0.318 175.099 175.800 -0.638 0.000 1.120 34 F CA -1.025 56.269 58.000 -1.176 0.000 1.331 34 F CB 0.283 37.915 39.000 -2.281 0.000 1.044 34 F HN 0.081 nan 8.300 nan 0.000 0.594 35 P HA -0.244 nan 4.420 nan 0.000 0.218 35 P C 0.807 178.069 177.300 -0.063 0.000 1.148 35 P CA 1.837 64.843 63.100 -0.157 0.000 0.822 35 P CB -0.394 31.123 31.700 -0.305 0.000 0.784 36 Y N -3.860 116.438 120.300 -0.004 0.000 2.553 36 Y HA 0.095 4.646 4.550 0.001 0.000 0.303 36 Y C 1.384 177.440 175.900 0.259 0.000 1.194 36 Y CA -0.225 57.909 58.100 0.056 0.000 1.305 36 Y CB -1.617 36.830 38.460 -0.022 0.000 1.045 36 Y HN -0.123 nan 8.280 nan 0.000 0.514 37 Y N 0.798 121.169 120.300 0.118 0.000 2.457 37 Y HA 0.479 5.030 4.550 0.001 0.000 0.263 37 Y C 1.550 177.562 175.900 0.188 0.000 1.164 37 Y CA -1.001 57.198 58.100 0.166 0.000 1.274 37 Y CB -0.284 38.265 38.460 0.148 0.000 1.097 37 Y HN 0.257 nan 8.280 nan 0.000 0.523 38 A N 1.281 124.307 122.820 0.343 0.000 2.958 38 A HA 0.212 4.532 4.320 0.001 0.000 0.247 38 A C 0.478 178.168 177.584 0.176 0.000 1.679 38 A CA -0.197 52.003 52.037 0.271 0.000 1.345 38 A CB -1.053 18.096 19.000 0.248 0.000 1.013 38 A HN 0.200 nan 8.150 nan 0.000 0.641 39 R N -0.179 120.422 120.500 0.168 0.000 2.393 39 R HA 0.437 4.778 4.340 0.001 0.000 0.310 39 R C -0.586 175.753 176.300 0.066 0.000 0.968 39 R CA -0.970 55.193 56.100 0.105 0.000 0.867 39 R CB 1.475 31.843 30.300 0.113 0.000 1.124 39 R HN 0.398 nan 8.270 nan 0.000 0.450 40 L N 3.847 125.079 121.223 0.015 0.000 2.593 40 L HA -0.140 4.201 4.340 0.001 0.000 0.287 40 L C 0.043 176.920 176.870 0.011 0.000 1.243 40 L CA 1.311 56.129 54.840 -0.038 0.000 0.890 40 L CB -0.053 41.932 42.059 -0.123 0.000 1.134 40 L HN 0.751 nan 8.230 nan 0.000 0.502 41 D N 1.160 121.586 120.400 0.043 0.000 3.012 41 D HA -0.253 4.388 4.640 0.001 0.000 0.222 41 D C 0.049 176.385 176.300 0.060 0.000 1.167 41 D CA 0.752 54.806 54.000 0.090 0.000 0.854 41 D CB -1.226 39.643 40.800 0.115 0.000 1.107 41 D HN 0.702 nan 8.370 nan 0.000 0.421 42 N N 1.420 120.154 118.700 0.056 0.000 2.454 42 N HA -0.009 4.732 4.740 0.001 0.000 0.260 42 N C 0.086 175.609 175.510 0.021 0.000 1.218 42 N CA 0.664 53.737 53.050 0.039 0.000 0.904 42 N CB 0.574 39.094 38.487 0.056 0.000 1.065 42 N HN 0.027 nan 8.380 nan 0.000 0.462 43 Q N 1.368 121.166 119.800 -0.004 0.000 2.240 43 Q HA 0.720 5.060 4.340 0.001 0.000 0.260 43 Q C 0.534 176.503 176.000 -0.051 0.000 1.018 43 Q CA -0.614 55.179 55.803 -0.016 0.000 0.898 43 Q CB 1.383 30.115 28.738 -0.010 0.000 1.301 43 Q HN 0.863 nan 8.270 nan 0.000 0.469 44 G N 0.401 109.166 108.800 -0.059 0.000 2.434 44 G HA2 -0.168 3.793 3.960 0.001 0.000 0.671 44 G HA3 -0.168 3.793 3.960 0.001 0.000 0.671 44 G C 0.001 174.811 174.900 -0.150 0.000 1.280 44 G CA -0.324 44.722 45.100 -0.090 0.000 0.975 44 G HN 0.435 nan 8.290 nan 0.000 0.510 45 K N -0.881 119.393 120.400 -0.211 0.000 2.167 45 K HA 0.168 4.489 4.320 0.001 0.000 0.203 45 K C 0.420 176.465 176.600 -0.925 0.000 1.052 45 K CA 1.242 57.247 56.287 -0.470 0.000 0.956 45 K CB 0.120 32.331 32.500 -0.481 0.000 0.735 45 K HN 0.295 nan 8.250 nan 0.000 0.451 46 F N 2.054 121.688 119.950 -0.527 0.000 2.542 46 F HA 0.151 4.679 4.527 0.001 0.000 0.323 46 F C 0.377 175.840 175.800 -0.562 0.000 1.411 46 F CA -1.073 56.343 58.000 -0.972 0.000 1.124 46 F CB 0.231 38.652 39.000 -0.964 0.000 1.331 46 F HN -0.023 nan 8.300 nan 0.000 0.560 47 N N 1.017 119.612 118.700 -0.175 0.000 2.389 47 N HA 0.458 5.199 4.740 0.001 0.000 0.237 47 N C -0.154 175.475 175.510 0.198 0.000 1.148 47 N CA 0.211 53.246 53.050 -0.026 0.000 0.854 47 N CB 0.393 38.871 38.487 -0.015 0.000 1.115 47 N HN 0.325 nan 8.380 nan 0.000 0.492 48 A N -0.575 122.499 122.820 0.424 0.000 2.540 48 A HA 0.472 4.793 4.320 0.001 0.000 0.291 48 A C -2.250 175.722 177.584 0.646 0.000 1.083 48 A CA -1.053 51.281 52.037 0.496 0.000 0.650 48 A CB 0.319 19.547 19.000 0.380 0.000 1.292 48 A HN 0.305 nan 8.150 nan 0.000 0.435 49 W N 1.110 122.583 121.300 0.289 0.000 2.365 49 W HA 0.696 5.357 4.660 0.001 0.000 0.316 49 W C -0.820 175.761 176.519 0.104 0.000 1.164 49 W CA 0.222 57.687 57.345 0.200 0.000 1.204 49 W CB 1.528 31.039 29.460 0.084 0.000 1.213 49 W HN 0.619 nan 8.180 nan 0.000 0.539 50 T N 5.559 119.580 114.554 -0.888 0.000 2.937 50 T HA 0.576 4.926 4.350 0.001 0.000 0.297 50 T C -0.159 173.819 174.700 -1.204 0.000 0.991 50 T CA -0.492 60.918 62.100 -1.151 0.000 0.990 50 T CB 1.045 69.339 68.868 -0.956 0.000 0.991 50 T HN 0.652 nan 8.240 nan 0.000 0.440 51 A N 2.533 124.506 122.820 -1.413 0.000 2.507 51 A HA 0.212 4.533 4.320 0.001 0.000 0.235 51 A C 1.518 178.900 177.584 -0.337 0.000 1.070 51 A CA -0.031 51.609 52.037 -0.661 0.000 0.768 51 A CB 0.147 18.820 19.000 -0.546 0.000 1.011 51 A HN 1.009 nan 8.150 nan 0.000 0.502 52 Q N 0.349 120.061 119.800 -0.146 0.000 2.378 52 Q HA 0.040 4.381 4.340 0.001 0.000 0.205 52 Q C 0.005 175.967 176.000 -0.062 0.000 0.954 52 Q CA 1.436 57.216 55.803 -0.038 0.000 0.901 52 Q CB 0.028 28.685 28.738 -0.136 0.000 0.981 52 Q HN 0.523 nan 8.270 nan 0.000 0.483 53 T N 1.333 115.789 114.554 -0.164 0.000 2.893 53 T HA 0.292 4.643 4.350 0.001 0.000 0.293 53 T C -0.921 173.596 174.700 -0.306 0.000 1.027 53 T CA -0.837 61.158 62.100 -0.174 0.000 0.988 53 T CB 1.355 70.151 68.868 -0.121 0.000 1.043 53 T HN 0.147 nan 8.240 nan 0.000 0.461 54 N N 2.529 121.040 118.700 -0.315 0.000 3.188 54 N HA 0.201 4.941 4.740 0.001 0.000 0.279 54 N C -0.337 174.986 175.510 -0.312 0.000 1.213 54 N CA -0.030 52.694 53.050 -0.544 0.000 1.138 54 N CB 0.758 39.023 38.487 -0.371 0.000 1.417 54 N HN 0.480 nan 8.380 nan 0.000 0.526 55 S N -0.366 115.150 115.700 -0.306 0.000 2.704 55 S HA 0.624 5.095 4.470 0.001 0.000 0.305 55 S C 0.891 175.487 174.600 -0.008 0.000 1.107 55 S CA -0.586 57.582 58.200 -0.053 0.000 0.993 55 S CB 1.623 64.805 63.200 -0.031 0.000 1.110 55 S HN 0.335 nan 8.310 nan 0.000 0.534 56 A N 1.409 124.337 122.820 0.181 0.000 2.251 56 A HA 0.307 4.628 4.320 0.001 0.000 0.209 56 A C 1.295 178.977 177.584 0.163 0.000 1.187 56 A CA 0.274 52.458 52.037 0.246 0.000 0.823 56 A CB -0.433 18.717 19.000 0.250 0.000 0.846 56 A HN 0.654 nan 8.150 nan 0.000 0.486 57 S N 0.785 116.552 115.700 0.112 0.000 2.575 57 S HA 0.145 4.615 4.470 0.001 0.000 0.237 57 S C 0.017 174.711 174.600 0.156 0.000 0.975 57 S CA -0.337 57.946 58.200 0.137 0.000 0.960 57 S CB 0.041 63.309 63.200 0.113 0.000 0.822 57 S HN 0.511 nan 8.310 nan 0.000 0.472 58 E N 2.151 122.403 120.200 0.086 0.000 2.318 58 E HA 0.352 4.703 4.350 0.001 0.000 0.265 58 E C -0.225 176.464 176.600 0.148 0.000 1.069 58 E CA -0.395 56.013 56.400 0.013 0.000 0.893 58 E CB 0.840 30.542 29.700 0.004 0.000 1.076 58 E HN 0.481 nan 8.360 nan 0.000 0.414 59 W N 0.974 122.306 121.300 0.052 0.000 3.248 59 W HA 0.489 5.150 4.660 0.002 0.000 0.311 59 W C -1.819 174.465 176.519 -0.392 0.000 1.258 59 W CA -0.940 56.337 57.345 -0.113 0.000 1.191 59 W CB 0.371 29.713 29.460 -0.197 0.000 1.389 59 W HN 0.313 nan 8.180 nan 0.000 0.561 60 L N 2.618 123.750 121.223 -0.152 0.000 2.325 60 L HA 0.443 4.783 4.340 0.001 0.000 0.281 60 L C -0.342 176.543 176.870 0.025 0.000 1.004 60 L CA -0.434 54.137 54.840 -0.449 0.000 0.823 60 L CB 1.813 43.530 42.059 -0.571 0.000 1.236 60 L HN 0.542 nan 8.230 nan 0.000 0.415 61 Q N 5.061 124.963 119.800 0.171 0.000 2.322 61 Q HA 0.607 4.948 4.340 0.001 0.000 0.265 61 Q C -1.534 174.594 176.000 0.214 0.000 0.985 61 Q CA -0.500 55.458 55.803 0.258 0.000 0.849 61 Q CB 1.389 30.373 28.738 0.411 0.000 1.274 61 Q HN 0.769 nan 8.270 nan 0.000 0.449 62 I N 3.261 123.968 120.570 0.228 0.000 2.389 62 I HA 0.227 4.398 4.170 0.001 0.000 0.288 62 I C -0.728 175.505 176.117 0.194 0.000 0.999 62 I CA -0.807 60.599 61.300 0.177 0.000 1.129 62 I CB 1.664 39.736 38.000 0.120 0.000 1.288 62 I HN 0.583 nan 8.210 nan 0.000 0.444 63 D N 6.998 127.466 120.400 0.113 0.000 2.396 63 D HA 0.245 4.886 4.640 0.001 0.000 0.225 63 D C 0.787 176.988 176.300 -0.165 0.000 1.121 63 D CA -0.217 53.701 54.000 -0.138 0.000 0.853 63 D CB 1.298 42.066 40.800 -0.053 0.000 1.043 63 D HN 0.453 nan 8.370 nan 0.000 0.500 64 L N 3.103 124.199 121.223 -0.211 0.000 2.275 64 L HA 0.061 4.402 4.340 0.001 0.000 0.215 64 L C 1.992 178.778 176.870 -0.141 0.000 1.119 64 L CA 0.934 55.699 54.840 -0.125 0.000 0.790 64 L CB -0.258 41.749 42.059 -0.086 0.000 0.919 64 L HN 0.769 nan 8.230 nan 0.000 0.443 65 G N -0.536 108.127 108.800 -0.228 0.000 2.345 65 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 65 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 65 G C 0.303 175.116 174.900 -0.147 0.000 1.058 65 G CA 0.171 45.174 45.100 -0.162 0.000 0.632 65 G HN 0.500 nan 8.290 nan 0.000 0.508 66 S N -0.567 115.053 115.700 -0.132 0.000 2.596 66 S HA 0.683 5.153 4.470 0.001 0.000 0.270 66 S C -0.772 173.785 174.600 -0.073 0.000 1.155 66 S CA -0.549 57.598 58.200 -0.088 0.000 0.827 66 S CB 1.795 64.964 63.200 -0.052 0.000 1.130 66 S HN 0.520 nan 8.310 nan 0.000 0.467 67 Q N 0.969 120.747 119.800 -0.036 0.000 2.300 67 Q HA 0.292 4.633 4.340 0.001 0.000 0.280 67 Q C -0.503 175.494 176.000 -0.004 0.000 1.033 67 Q CA 0.321 56.122 55.803 -0.004 0.000 0.903 67 Q CB 0.457 29.206 28.738 0.018 0.000 1.195 67 Q HN 0.355 nan 8.270 nan 0.000 0.386 68 K N 2.249 122.655 120.400 0.009 0.000 2.480 68 K HA 0.477 4.797 4.320 0.001 0.000 0.258 68 K C -0.978 175.618 176.600 -0.006 0.000 0.990 68 K CA -1.038 55.246 56.287 -0.005 0.000 0.857 68 K CB 1.614 34.104 32.500 -0.016 0.000 1.384 68 K HN 0.418 nan 8.250 nan 0.000 0.446 69 R N 0.392 120.871 120.500 -0.035 0.000 2.254 69 R HA 0.383 4.724 4.340 0.001 0.000 0.318 69 R C -0.389 175.827 176.300 -0.140 0.000 1.031 69 R CA -0.441 55.615 56.100 -0.073 0.000 0.905 69 R CB 0.750 31.015 30.300 -0.057 0.000 1.050 69 R HN 0.148 nan 8.270 nan 0.000 0.456 70 V N 2.988 122.722 119.914 -0.300 0.000 2.357 70 V HA 0.209 4.330 4.120 0.001 0.000 0.284 70 V C 0.947 176.792 176.094 -0.415 0.000 1.018 70 V CA -0.326 61.742 62.300 -0.387 0.000 0.841 70 V CB 1.336 32.839 31.823 -0.534 0.000 0.991 70 V HN 1.058 nan 8.190 nan 0.000 0.437 71 T N 0.918 115.327 114.554 -0.242 0.000 3.034 71 T HA 0.432 4.783 4.350 0.001 0.000 0.248 71 T C 0.751 175.133 174.700 -0.530 0.000 1.040 71 T CA 0.595 62.567 62.100 -0.213 0.000 1.107 71 T CB 0.733 69.504 68.868 -0.160 0.000 0.932 71 T HN 0.895 nan 8.240 nan 0.000 0.474 72 G N 0.287 108.693 108.800 -0.657 0.000 2.721 72 G HA2 0.692 4.653 3.960 0.001 0.000 0.296 72 G HA3 0.692 4.653 3.960 0.001 0.000 0.296 72 G C -2.154 172.349 174.900 -0.661 0.000 1.383 72 G CA -0.806 43.697 45.100 -0.996 0.000 0.788 72 G HN 0.511 nan 8.290 nan 0.000 0.500 73 I N -0.760 119.511 120.570 -0.497 0.000 2.841 73 I HA 0.636 4.807 4.170 0.001 0.000 0.298 73 I C -1.634 174.408 176.117 -0.125 0.000 1.304 73 I CA -1.224 59.950 61.300 -0.209 0.000 1.019 73 I CB 2.160 40.115 38.000 -0.075 0.000 1.282 73 I HN 0.450 nan 8.210 nan 0.000 0.432 74 I N 5.320 125.831 120.570 -0.098 0.000 2.545 74 I HA 0.529 4.700 4.170 0.001 0.000 0.292 74 I C -0.499 175.560 176.117 -0.097 0.000 1.040 74 I CA -0.467 60.782 61.300 -0.086 0.000 1.068 74 I CB 2.362 40.281 38.000 -0.135 0.000 1.251 74 I HN 0.607 nan 8.210 nan 0.000 0.424 75 T N 1.670 116.189 114.554 -0.058 0.000 2.896 75 T HA 0.702 5.053 4.350 0.001 0.000 0.297 75 T C -0.861 173.829 174.700 -0.017 0.000 1.108 75 T CA -0.778 61.291 62.100 -0.051 0.000 1.004 75 T CB 2.537 71.376 68.868 -0.048 0.000 1.159 75 T HN 0.639 nan 8.240 nan 0.000 0.499 76 Q N -0.424 119.382 119.800 0.009 0.000 2.501 76 Q HA 0.640 4.981 4.340 0.001 0.000 0.288 76 Q C 0.147 176.201 176.000 0.090 0.000 1.051 76 Q CA -1.198 54.634 55.803 0.049 0.000 0.788 76 Q CB 2.447 31.218 28.738 0.054 0.000 1.469 76 Q HN 0.990 nan 8.270 nan 0.000 0.416 77 G N 0.078 108.941 108.800 0.106 0.000 3.022 77 G HA2 0.848 4.809 3.960 0.001 0.000 0.157 77 G HA3 0.848 4.809 3.960 0.001 0.000 0.157 77 G C -0.966 174.002 174.900 0.112 0.000 1.468 77 G CA 0.104 45.296 45.100 0.153 0.000 1.058 77 G HN 0.726 nan 8.290 nan 0.000 0.581 78 A N -1.890 120.989 122.820 0.098 0.000 2.549 78 A HA 0.670 4.990 4.320 0.001 0.000 0.291 78 A C -0.961 176.655 177.584 0.053 0.000 1.034 78 A CA -0.573 51.516 52.037 0.087 0.000 0.655 78 A CB 0.771 19.853 19.000 0.136 0.000 1.299 78 A HN 0.685 nan 8.150 nan 0.000 0.427 79 R N 0.333 120.866 120.500 0.055 0.000 2.407 79 R HA 0.537 4.878 4.340 0.001 0.000 0.303 79 R C -1.545 174.766 176.300 0.019 0.000 0.981 79 R CA -0.321 55.795 56.100 0.027 0.000 0.905 79 R CB 1.124 31.435 30.300 0.019 0.000 1.099 79 R HN 0.712 nan 8.270 nan 0.000 0.459 80 D N 4.204 124.581 120.400 -0.038 0.000 2.438 80 D HA 0.337 4.978 4.640 0.001 0.000 0.257 80 D C 0.654 176.924 176.300 -0.049 0.000 1.148 80 D CA 0.709 54.664 54.000 -0.075 0.000 0.902 80 D CB 0.110 40.732 40.800 -0.297 0.000 1.062 80 D HN 0.577 nan 8.370 nan 0.000 0.518 81 F N 1.284 121.198 119.950 -0.059 0.000 2.208 81 F HA -0.306 4.222 4.527 0.001 0.000 0.342 81 F C 1.778 177.546 175.800 -0.053 0.000 1.315 81 F CA 0.808 58.772 58.000 -0.061 0.000 1.018 81 F CB -1.653 37.321 39.000 -0.044 0.000 3.928 81 F HN 0.539 nan 8.300 nan 0.000 0.148 82 G N 0.253 109.009 108.800 -0.074 0.000 3.314 82 G HA2 0.457 4.418 3.960 0.001 0.000 0.238 82 G HA3 0.457 4.418 3.960 0.001 0.000 0.238 82 G C -0.058 174.689 174.900 -0.256 0.000 1.184 82 G CA 1.142 46.151 45.100 -0.153 0.000 0.806 82 G HN 1.365 nan 8.290 nan 0.000 0.536 83 H N -0.228 118.828 119.070 -0.024 0.000 2.768 83 H HA 0.356 4.913 4.556 0.001 0.000 0.371 83 H C -0.107 175.217 175.328 -0.006 0.000 1.151 83 H CA -0.863 55.178 56.048 -0.011 0.000 1.165 83 H CB 2.339 32.078 29.762 -0.038 0.000 1.722 83 H HN 0.169 nan 8.280 nan 0.000 0.543 84 I N 0.164 120.876 120.570 0.237 0.000 2.499 84 I HA 0.486 4.657 4.170 0.001 0.000 0.296 84 I C -0.772 175.443 176.117 0.163 0.000 0.992 84 I CA -0.531 60.864 61.300 0.159 0.000 1.297 84 I CB 1.127 39.211 38.000 0.140 0.000 1.410 84 I HN 0.362 nan 8.210 nan 0.000 0.507 85 Q N 5.428 125.291 119.800 0.104 0.000 2.315 85 Q HA 0.592 4.933 4.340 0.001 0.000 0.273 85 Q C -1.788 174.286 176.000 0.125 0.000 1.053 85 Q CA -0.730 55.084 55.803 0.017 0.000 0.817 85 Q CB 2.667 31.299 28.738 -0.178 0.000 1.326 85 Q HN 0.786 nan 8.270 nan 0.000 0.423 86 Y N -2.673 117.672 120.300 0.074 0.000 2.702 86 Y HA 0.586 5.136 4.550 0.001 0.000 0.336 86 Y C -1.793 174.207 175.900 0.167 0.000 1.203 86 Y CA -1.301 56.845 58.100 0.078 0.000 1.072 86 Y CB 0.451 38.945 38.460 0.056 0.000 1.327 86 Y HN 0.290 nan 8.280 nan 0.000 0.456 87 V N 2.599 122.774 119.914 0.434 0.000 2.406 87 V HA 0.581 4.702 4.120 0.001 0.000 0.272 87 V C 0.765 177.194 176.094 0.558 0.000 1.043 87 V CA 0.331 62.891 62.300 0.433 0.000 0.915 87 V CB 0.598 32.633 31.823 0.354 0.000 0.988 87 V HN 1.107 nan 8.190 nan 0.000 0.466 88 A N 4.259 127.375 122.820 0.494 0.000 2.095 88 A HA 0.722 5.042 4.320 0.001 0.000 0.212 88 A C 1.003 178.773 177.584 0.310 0.000 1.162 88 A CA 0.866 53.166 52.037 0.438 0.000 0.753 88 A CB 0.191 19.418 19.000 0.378 0.000 0.840 88 A HN 1.092 nan 8.150 nan 0.000 0.468 89 A N -0.959 122.054 122.820 0.322 0.000 2.549 89 A HA 0.735 5.056 4.320 0.001 0.000 0.297 89 A C -0.887 176.922 177.584 0.375 0.000 1.061 89 A CA -0.456 51.719 52.037 0.231 0.000 0.690 89 A CB 0.812 19.894 19.000 0.136 0.000 1.287 89 A HN 1.228 nan 8.150 nan 0.000 0.402 90 Y N -1.246 119.223 120.300 0.282 0.000 2.677 90 Y HA 0.803 5.354 4.550 0.002 0.000 0.334 90 Y C -0.749 175.363 175.900 0.354 0.000 1.196 90 Y CA -1.179 57.091 58.100 0.283 0.000 1.059 90 Y CB 0.808 39.414 38.460 0.243 0.000 1.315 90 Y HN 0.734 nan 8.280 nan 0.000 0.455 91 R N 0.785 121.592 120.500 0.510 0.000 2.856 91 R HA 0.887 5.227 4.340 0.001 0.000 0.258 91 R C -1.609 174.957 176.300 0.444 0.000 1.066 91 R CA -1.402 54.978 56.100 0.467 0.000 1.045 91 R CB 2.455 32.934 30.300 0.297 0.000 1.178 91 R HN 0.550 nan 8.270 nan 0.000 0.499 92 V N 0.704 120.842 119.914 0.373 0.000 2.638 92 V HA 0.684 4.804 4.120 0.001 0.000 0.306 92 V C -0.762 175.441 176.094 0.182 0.000 1.052 92 V CA -0.764 61.672 62.300 0.226 0.000 0.885 92 V CB 1.731 33.600 31.823 0.077 0.000 0.999 92 V HN 0.932 nan 8.190 nan 0.000 0.424 93 A N 4.308 127.184 122.820 0.094 0.000 2.413 93 A HA 1.050 5.371 4.320 0.001 0.000 0.307 93 A C -1.361 176.343 177.584 0.199 0.000 1.087 93 A CA -0.562 51.483 52.037 0.014 0.000 0.750 93 A CB 1.833 20.753 19.000 -0.133 0.000 1.296 93 A HN 1.334 nan 8.150 nan 0.000 0.423 94 Y N -1.359 119.030 120.300 0.148 0.000 2.638 94 Y HA 0.886 5.436 4.550 0.001 0.000 0.335 94 Y C 0.020 175.952 175.900 0.054 0.000 1.155 94 Y CA -0.669 57.512 58.100 0.134 0.000 1.046 94 Y CB 0.816 39.041 38.460 -0.392 0.000 1.303 94 Y HN 1.516 nan 8.280 nan 0.000 0.460 95 G N 0.034 108.926 108.800 0.153 0.000 2.428 95 G HA2 0.329 4.290 3.960 0.001 0.000 0.304 95 G HA3 0.329 4.290 3.960 0.001 0.000 0.304 95 G C -1.357 173.564 174.900 0.035 0.000 1.303 95 G CA -0.412 44.632 45.100 -0.092 0.000 0.825 95 G HN 0.540 nan 8.290 nan 0.000 0.484 96 D N -0.684 119.698 120.400 -0.030 0.000 2.470 96 D HA 0.080 4.721 4.640 0.001 0.000 0.238 96 D C 1.382 177.756 176.300 0.124 0.000 1.054 96 D CA 1.151 55.202 54.000 0.086 0.000 0.896 96 D CB 0.556 41.379 40.800 0.038 0.000 1.118 96 D HN 0.467 nan 8.370 nan 0.000 0.497 97 D N -0.189 120.138 120.400 -0.121 0.000 2.327 97 D HA 0.110 4.750 4.640 0.001 0.000 0.205 97 D C 1.633 177.611 176.300 -0.538 0.000 0.989 97 D CA 0.982 54.869 54.000 -0.188 0.000 0.873 97 D CB -0.015 40.659 40.800 -0.210 0.000 0.955 97 D HN 0.193 nan 8.370 nan 0.000 0.515 98 G N -0.205 107.976 108.800 -1.033 0.000 2.157 98 G HA2 -0.256 3.705 3.960 0.001 0.000 0.239 98 G HA3 -0.256 3.705 3.960 0.001 0.000 0.239 98 G C 0.869 175.253 174.900 -0.858 0.000 0.982 98 G CA 0.868 45.054 45.100 -1.522 0.000 0.650 98 G HN 0.982 nan 8.290 nan 0.000 0.527 99 V N -4.573 114.863 119.914 -0.796 0.000 3.294 99 V HA 0.473 4.594 4.120 0.001 0.000 0.255 99 V C 0.726 176.503 176.094 -0.529 0.000 1.528 99 V CA 1.126 63.173 62.300 -0.421 0.000 1.086 99 V CB 0.654 32.334 31.823 -0.238 0.000 0.906 99 V HN 0.326 nan 8.190 nan 0.000 0.433 100 T N 2.210 116.320 114.554 -0.740 0.000 2.749 100 T HA 0.596 4.947 4.350 0.001 0.000 0.287 100 T C -1.167 173.050 174.700 -0.806 0.000 0.970 100 T CA 0.124 61.904 62.100 -0.533 0.000 0.980 100 T CB 0.662 69.332 68.868 -0.330 0.000 0.924 100 T HN 0.523 nan 8.240 nan 0.000 0.456 101 W N 1.190 122.367 121.300 -0.205 0.000 2.781 101 W HA 0.563 5.224 4.660 0.001 0.000 0.345 101 W C -0.110 176.219 176.519 -0.317 0.000 1.085 101 W CA -0.848 56.340 57.345 -0.263 0.000 1.198 101 W CB 1.379 30.683 29.460 -0.260 0.000 1.423 101 W HN 0.330 nan 8.180 nan 0.000 0.532 102 T N 2.356 116.749 114.554 -0.268 0.000 2.809 102 T HA 0.226 4.577 4.350 0.001 0.000 0.284 102 T C -0.598 173.794 174.700 -0.512 0.000 0.992 102 T CA -0.817 60.999 62.100 -0.474 0.000 0.957 102 T CB 1.076 69.459 68.868 -0.807 0.000 0.942 102 T HN 0.128 nan 8.240 nan 0.000 0.439 103 E N 2.239 122.302 120.200 -0.228 0.000 2.290 103 E HA 0.096 4.447 4.350 0.001 0.000 0.277 103 E C -0.422 176.161 176.600 -0.028 0.000 1.035 103 E CA -0.281 56.065 56.400 -0.090 0.000 0.873 103 E CB 0.688 30.375 29.700 -0.021 0.000 1.029 103 E HN 0.617 nan 8.360 nan 0.000 0.419 104 Y N 3.262 123.579 120.300 0.029 0.000 2.597 104 Y HA 0.004 4.555 4.550 0.002 0.000 0.336 104 Y C -0.042 175.938 175.900 0.134 0.000 1.216 104 Y CA 0.736 58.940 58.100 0.173 0.000 1.463 104 Y CB 0.518 39.134 38.460 0.260 0.000 1.303 104 Y HN 0.270 nan 8.280 nan 0.000 0.576 105 K N 4.571 124.505 120.400 -0.778 0.000 2.502 105 K HA 0.278 4.599 4.320 0.001 0.000 0.257 105 K C -1.475 174.656 176.600 -0.782 0.000 0.938 105 K CA -1.133 54.833 56.287 -0.535 0.000 0.819 105 K CB 1.688 34.035 32.500 -0.255 0.000 1.333 105 K HN 0.565 nan 8.250 nan 0.000 0.434 106 D N 2.601 122.792 120.400 -0.349 0.000 2.358 106 D HA 0.171 4.812 4.640 0.001 0.000 0.244 106 D C -2.123 174.112 176.300 -0.109 0.000 1.163 106 D CA -1.198 52.715 54.000 -0.144 0.000 0.945 106 D CB 0.568 41.362 40.800 -0.010 0.000 1.152 106 D HN 0.255 nan 8.370 nan 0.000 0.451 107 P HA 0.060 nan 4.420 nan 0.000 0.266 107 P C 0.591 177.879 177.300 -0.020 0.000 1.195 107 P CA 0.157 63.247 63.100 -0.016 0.000 0.768 107 P CB 0.642 32.355 31.700 0.021 0.000 0.838 108 G N 1.430 110.217 108.800 -0.021 0.000 2.141 108 G HA2 -0.099 3.861 3.960 0.001 0.000 0.242 108 G HA3 -0.099 3.861 3.960 0.001 0.000 0.242 108 G C 0.695 175.577 174.900 -0.031 0.000 0.982 108 G CA 0.536 45.624 45.100 -0.019 0.000 0.662 108 G HN 0.798 nan 8.290 nan 0.000 0.527 109 A N -0.880 121.911 122.820 -0.048 0.000 5.045 109 A HA 0.132 4.453 4.320 0.001 0.000 0.760 109 A C 2.392 179.946 177.584 -0.049 0.000 1.455 109 A CA 3.740 55.739 52.037 -0.063 0.000 2.478 109 A CB -1.217 17.748 19.000 -0.059 0.000 1.593 109 A HN 2.735 nan 8.150 nan 0.000 0.840 110 S N -3.663 112.012 115.700 -0.041 0.000 4.158 110 S HA -0.103 4.367 4.470 0.001 0.000 0.397 110 S C -0.289 174.292 174.600 -0.031 0.000 1.865 110 S CA 1.234 59.416 58.200 -0.031 0.000 4.249 110 S CB -1.707 61.477 63.200 -0.027 0.000 0.203 110 S HN 1.485 nan 8.310 nan 0.000 0.454 111 E N 2.037 122.218 120.200 -0.032 0.000 2.281 111 E HA 0.614 4.965 4.350 0.001 0.000 0.262 111 E C -0.237 176.345 176.600 -0.031 0.000 0.933 111 E CA 0.121 56.506 56.400 -0.025 0.000 0.809 111 E CB 1.655 31.346 29.700 -0.014 0.000 1.242 111 E HN 0.746 nan 8.360 nan 0.000 0.418 112 S N 0.597 116.291 115.700 -0.011 0.000 2.573 112 S HA 0.102 4.573 4.470 0.001 0.000 0.277 112 S C 0.314 174.924 174.600 0.017 0.000 1.346 112 S CA -0.527 57.680 58.200 0.011 0.000 1.034 112 S CB 0.593 63.825 63.200 0.053 0.000 0.879 112 S HN 0.325 nan 8.310 nan 0.000 0.528 113 K N 1.194 121.618 120.400 0.040 0.000 2.322 113 K HA 0.343 4.664 4.320 0.001 0.000 0.283 113 K C -0.928 175.651 176.600 -0.036 0.000 1.042 113 K CA -0.109 56.136 56.287 -0.070 0.000 0.958 113 K CB 0.027 32.414 32.500 -0.188 0.000 0.984 113 K HN 0.685 nan 8.250 nan 0.000 0.473 114 I N 6.469 126.982 120.570 -0.095 0.000 2.307 114 I HA 0.199 4.369 4.170 0.001 0.000 0.287 114 I C -0.503 175.540 176.117 -0.123 0.000 1.054 114 I CA -0.785 60.508 61.300 -0.011 0.000 1.218 114 I CB 0.207 38.211 38.000 0.006 0.000 1.398 114 I HN 0.489 nan 8.210 nan 0.000 0.475 115 F N 7.924 127.748 119.950 -0.210 0.000 2.471 115 F HA 0.249 4.777 4.527 0.002 0.000 0.353 115 F C -1.649 173.942 175.800 -0.348 0.000 1.113 115 F CA -2.121 55.681 58.000 -0.331 0.000 1.262 115 F CB 0.035 38.664 39.000 -0.620 0.000 1.146 115 F HN 0.294 nan 8.300 nan 0.000 0.578 116 P HA 0.181 nan 4.420 nan 0.000 0.282 116 P C -0.082 177.277 177.300 0.098 0.000 1.274 116 P CA -0.005 63.120 63.100 0.042 0.000 0.770 116 P CB 1.202 32.933 31.700 0.052 0.000 0.867 117 G N 3.853 112.753 108.800 0.168 0.000 2.882 117 G HA2 0.184 4.145 3.960 0.001 0.000 0.164 117 G HA3 0.184 4.145 3.960 0.001 0.000 0.164 117 G C 0.089 175.104 174.900 0.191 0.000 1.429 117 G CA -0.509 44.787 45.100 0.326 0.000 1.059 117 G HN 0.442 nan 8.290 nan 0.000 0.581 118 N N 0.334 119.130 118.700 0.159 0.000 2.408 118 N HA 0.271 5.012 4.740 0.001 0.000 0.260 118 N C 0.638 175.910 175.510 -0.397 0.000 1.242 118 N CA -0.242 52.748 53.050 -0.101 0.000 0.959 118 N CB 1.558 39.963 38.487 -0.138 0.000 1.201 118 N HN 0.469 nan 8.380 nan 0.000 0.511 119 M N -0.621 118.572 119.600 -0.678 0.000 2.314 119 M HA 0.198 4.679 4.480 0.001 0.000 0.383 119 M C -1.460 174.324 176.300 -0.860 0.000 0.984 119 M CA -0.090 54.790 55.300 -0.699 0.000 0.982 119 M CB -0.502 31.965 32.600 -0.222 0.000 1.745 119 M HN 0.521 nan 8.290 nan 0.000 0.600 120 D N -0.308 119.464 120.400 -1.047 0.000 2.865 120 D HA 0.198 4.839 4.640 0.001 0.000 0.343 120 D C 0.123 176.264 176.300 -0.265 0.000 1.372 120 D CA -0.105 53.609 54.000 -0.476 0.000 0.862 120 D CB -0.310 40.362 40.800 -0.214 0.000 1.425 120 D HN 0.038 nan 8.370 nan 0.000 0.501 121 N N 0.029 118.705 118.700 -0.039 0.000 2.333 121 N HA -0.024 4.717 4.740 0.001 0.000 0.178 121 N C 0.394 175.923 175.510 0.031 0.000 1.018 121 N CA 0.980 54.055 53.050 0.043 0.000 0.882 121 N CB -0.445 38.078 38.487 0.060 0.000 0.984 121 N HN 0.384 nan 8.380 nan 0.000 0.434 122 N N -0.770 117.936 118.700 0.009 0.000 2.210 122 N HA 0.163 4.904 4.740 0.001 0.000 0.203 122 N C -0.671 174.875 175.510 0.061 0.000 1.175 122 N CA -0.152 52.923 53.050 0.041 0.000 0.894 122 N CB 0.825 39.326 38.487 0.023 0.000 1.041 122 N HN -0.002 nan 8.380 nan 0.000 0.506 123 S N 0.211 115.917 115.700 0.011 0.000 2.576 123 S HA 0.099 4.570 4.470 0.001 0.000 0.276 123 S C -0.254 174.429 174.600 0.138 0.000 1.339 123 S CA -0.193 58.017 58.200 0.016 0.000 1.039 123 S CB 0.266 63.444 63.200 -0.037 0.000 0.902 123 S HN 0.253 nan 8.310 nan 0.000 0.516 124 H N 1.162 120.219 119.070 -0.022 0.000 2.525 124 H HA 0.322 4.879 4.556 0.001 0.000 0.339 124 H C 0.013 175.339 175.328 -0.004 0.000 1.109 124 H CA -0.532 55.511 56.048 -0.009 0.000 1.352 124 H CB 0.801 30.558 29.762 -0.007 0.000 1.461 124 H HN 0.199 nan 8.280 nan 0.000 0.533 125 K N 3.097 123.568 120.400 0.119 0.000 2.535 125 K HA 0.193 4.514 4.320 0.001 0.000 0.253 125 K C -1.208 175.441 176.600 0.082 0.000 0.953 125 K CA -0.735 55.609 56.287 0.095 0.000 0.863 125 K CB 0.876 33.443 32.500 0.111 0.000 1.111 125 K HN 0.504 nan 8.250 nan 0.000 0.431 126 K N 3.362 123.800 120.400 0.063 0.000 2.182 126 K HA 0.456 4.777 4.320 0.001 0.000 0.262 126 K C -0.945 175.669 176.600 0.023 0.000 0.957 126 K CA -0.619 55.680 56.287 0.020 0.000 0.842 126 K CB 0.798 33.299 32.500 0.001 0.000 1.099 126 K HN 0.585 nan 8.250 nan 0.000 0.438 127 N N 4.635 123.318 118.700 -0.027 0.000 2.352 127 N HA 0.336 5.077 4.740 0.001 0.000 0.291 127 N C -1.201 174.166 175.510 -0.239 0.000 1.040 127 N CA -0.566 52.478 53.050 -0.009 0.000 0.864 127 N CB 1.500 40.099 38.487 0.188 0.000 1.440 127 N HN 0.451 nan 8.380 nan 0.000 0.483 128 I N 2.920 123.396 120.570 -0.157 0.000 2.312 128 I HA 0.343 4.514 4.170 0.001 0.000 0.290 128 I C 0.251 176.306 176.117 -0.103 0.000 1.008 128 I CA -0.554 60.592 61.300 -0.256 0.000 1.226 128 I CB -0.140 37.793 38.000 -0.111 0.000 1.371 128 I HN 0.334 nan 8.210 nan 0.000 0.468 129 F N 4.787 124.752 119.950 0.025 0.000 2.578 129 F HA 0.051 4.578 4.527 0.001 0.000 0.376 129 F C 1.717 177.608 175.800 0.152 0.000 1.085 129 F CA -0.187 57.854 58.000 0.068 0.000 1.260 129 F CB 0.612 39.533 39.000 -0.131 0.000 1.095 129 F HN 0.544 nan 8.300 nan 0.000 0.573 130 E N 0.938 121.402 120.200 0.440 0.000 2.110 130 E HA -0.115 4.236 4.350 0.001 0.000 0.193 130 E C 0.183 176.957 176.600 0.291 0.000 0.988 130 E CA 1.110 57.686 56.400 0.293 0.000 0.804 130 E CB 0.047 29.899 29.700 0.254 0.000 0.745 130 E HN 0.500 nan 8.360 nan 0.000 0.458 131 T N 3.144 117.961 114.554 0.439 0.000 2.977 131 T HA 0.211 4.562 4.350 0.001 0.000 0.346 131 T C -2.442 172.511 174.700 0.422 0.000 1.140 131 T CA -1.394 60.918 62.100 0.353 0.000 1.040 131 T CB 1.492 70.532 68.868 0.286 0.000 1.046 131 T HN 0.014 nan 8.240 nan 0.000 0.494 132 P HA 0.318 nan 4.420 nan 0.000 0.270 132 P C -0.781 176.576 177.300 0.096 0.000 1.223 132 P CA -0.324 62.840 63.100 0.107 0.000 0.785 132 P CB 0.555 32.266 31.700 0.018 0.000 0.923 133 F N -2.106 117.829 119.950 -0.026 0.000 2.675 133 F HA 0.645 5.173 4.527 0.001 0.000 0.324 133 F C -0.766 174.951 175.800 -0.139 0.000 1.106 133 F CA -1.387 56.511 58.000 -0.170 0.000 0.970 133 F CB 1.080 39.724 39.000 -0.593 0.000 1.385 133 F HN 0.188 nan 8.300 nan 0.000 0.489 134 Q N 0.904 120.843 119.800 0.231 0.000 2.353 134 Q HA 0.827 5.168 4.340 0.001 0.000 0.268 134 Q C -1.296 174.854 176.000 0.251 0.000 1.045 134 Q CA -1.217 54.688 55.803 0.169 0.000 0.811 134 Q CB 2.420 31.218 28.738 0.100 0.000 1.305 134 Q HN 1.088 nan 8.270 nan 0.000 0.447 135 A N 1.419 124.376 122.820 0.229 0.000 2.583 135 A HA 0.376 4.697 4.320 0.001 0.000 0.292 135 A C -0.697 176.968 177.584 0.134 0.000 1.045 135 A CA -0.622 51.552 52.037 0.229 0.000 0.672 135 A CB 1.309 20.524 19.000 0.359 0.000 1.283 135 A HN 0.820 nan 8.150 nan 0.000 0.419 136 R N -0.426 120.114 120.500 0.067 0.000 2.156 136 R HA 0.311 4.652 4.340 0.001 0.000 0.207 136 R C -0.749 175.373 176.300 -0.297 0.000 1.040 136 R CA 0.814 56.819 56.100 -0.158 0.000 1.013 136 R CB 0.068 30.200 30.300 -0.281 0.000 0.931 136 R HN 0.574 nan 8.270 nan 0.000 0.465 137 F N 0.468 120.482 119.950 0.107 0.000 2.469 137 F HA 0.461 4.988 4.527 0.001 0.000 0.332 137 F C -0.524 175.489 175.800 0.354 0.000 1.103 137 F CA -0.950 57.164 58.000 0.190 0.000 0.979 137 F CB 2.222 41.279 39.000 0.095 0.000 1.137 137 F HN -0.355 nan 8.300 nan 0.000 0.463 138 V N 3.556 123.792 119.914 0.536 0.000 2.638 138 V HA 0.546 4.666 4.120 0.001 0.000 0.306 138 V C -0.510 175.763 176.094 0.298 0.000 1.052 138 V CA -0.981 61.587 62.300 0.446 0.000 0.885 138 V CB 2.187 34.221 31.823 0.351 0.000 0.999 138 V HN 0.688 nan 8.190 nan 0.000 0.424 139 R N 3.979 124.567 120.500 0.146 0.000 2.562 139 R HA 0.699 5.040 4.340 0.001 0.000 0.298 139 R C -1.223 175.087 176.300 0.016 0.000 0.961 139 R CA -0.698 55.367 56.100 -0.060 0.000 0.881 139 R CB 2.375 32.361 30.300 -0.524 0.000 1.159 139 R HN 0.608 nan 8.270 nan 0.000 0.450 140 I N 3.215 123.804 120.570 0.031 0.000 2.339 140 I HA 0.209 4.380 4.170 0.001 0.000 0.290 140 I C -0.280 175.910 176.117 0.122 0.000 0.994 140 I CA -0.526 60.800 61.300 0.044 0.000 1.191 140 I CB 1.722 39.677 38.000 -0.076 0.000 1.343 140 I HN 0.390 nan 8.210 nan 0.000 0.458 141 Q N 8.217 128.139 119.800 0.203 0.000 2.425 141 Q HA 0.324 4.665 4.340 0.001 0.000 0.254 141 Q C -2.418 173.778 176.000 0.327 0.000 1.032 141 Q CA -1.948 53.999 55.803 0.241 0.000 0.798 141 Q CB 1.329 30.175 28.738 0.181 0.000 1.210 141 Q HN 0.349 nan 8.270 nan 0.000 0.491 142 P HA -0.073 nan 4.420 nan 0.000 0.264 142 P C -0.044 177.519 177.300 0.437 0.000 1.193 142 P CA 0.170 63.510 63.100 0.400 0.000 0.763 142 P CB 1.504 33.391 31.700 0.312 0.000 0.810 143 V N 2.354 122.535 119.914 0.444 0.000 2.908 143 V HA 0.256 4.377 4.120 0.001 0.000 0.240 143 V C 1.023 177.276 176.094 0.264 0.000 1.117 143 V CA 1.472 63.979 62.300 0.344 0.000 1.133 143 V CB -0.067 31.890 31.823 0.223 0.000 0.857 143 V HN 0.716 nan 8.190 nan 0.000 0.478 144 A N -0.107 122.850 122.820 0.227 0.000 2.475 144 A HA 0.738 5.059 4.320 0.001 0.000 0.301 144 A C -1.723 175.930 177.584 0.114 0.000 1.059 144 A CA -0.514 51.443 52.037 -0.132 0.000 0.710 144 A CB 1.382 20.310 19.000 -0.121 0.000 1.288 144 A HN 0.484 nan 8.150 nan 0.000 0.408 145 W N 0.328 121.621 121.300 -0.012 0.000 3.075 145 W HA 0.685 5.346 4.660 0.001 0.000 0.334 145 W C -1.023 175.372 176.519 -0.207 0.000 1.243 145 W CA -0.586 56.707 57.345 -0.087 0.000 1.170 145 W CB 0.846 30.242 29.460 -0.107 0.000 1.452 145 W HN 0.799 nan 8.180 nan 0.000 0.572 146 H N 3.244 122.120 119.070 -0.325 0.000 2.581 146 H HA 0.287 4.843 4.556 0.001 0.000 0.308 146 H C 0.414 175.566 175.328 -0.293 0.000 1.040 146 H CA 0.556 56.300 56.048 -0.506 0.000 1.231 146 H CB 0.643 29.680 29.762 -1.209 0.000 1.396 146 H HN 0.762 nan 8.280 nan 0.000 0.467 147 N N 3.308 121.747 118.700 -0.435 0.000 2.568 147 N HA -0.261 4.480 4.740 0.001 0.000 0.218 147 N C -0.269 175.157 175.510 -0.140 0.000 0.244 147 N CA 2.049 54.910 53.050 -0.316 0.000 4.081 147 N CB -0.477 37.788 38.487 -0.370 0.000 0.872 147 N HN 0.690 nan 8.380 nan 0.000 0.235 148 R N -0.246 120.153 120.500 -0.168 0.000 2.739 148 R HA 0.547 4.888 4.340 0.001 0.000 0.271 148 R C -0.708 175.340 176.300 -0.420 0.000 1.010 148 R CA -0.732 55.148 56.100 -0.367 0.000 0.897 148 R CB 1.595 31.573 30.300 -0.537 0.000 1.236 148 R HN 0.064 nan 8.270 nan 0.000 0.466 149 I N 1.954 122.104 120.570 -0.701 0.000 2.406 149 I HA 0.129 4.300 4.170 0.001 0.000 0.293 149 I C -0.355 175.398 176.117 -0.607 0.000 1.101 149 I CA 0.756 61.692 61.300 -0.607 0.000 1.334 149 I CB 0.768 38.288 38.000 -0.799 0.000 1.421 149 I HN 0.399 nan 8.210 nan 0.000 0.513 150 T N 7.390 121.747 114.554 -0.329 0.000 2.921 150 T HA 0.688 5.039 4.350 0.001 0.000 0.297 150 T C -0.450 174.249 174.700 -0.002 0.000 1.013 150 T CA -0.528 61.411 62.100 -0.268 0.000 0.990 150 T CB 1.722 70.427 68.868 -0.272 0.000 1.023 150 T HN 0.249 nan 8.240 nan 0.000 0.447 151 L N 2.314 123.613 121.223 0.128 0.000 2.424 151 L HA 0.704 5.045 4.340 0.001 0.000 0.258 151 L C -0.435 176.568 176.870 0.223 0.000 0.995 151 L CA -0.980 53.985 54.840 0.208 0.000 0.821 151 L CB 2.589 44.821 42.059 0.288 0.000 1.383 151 L HN 0.359 nan 8.230 nan 0.000 0.410 152 R N 1.222 121.807 120.500 0.142 0.000 2.515 152 R HA 0.738 5.079 4.340 0.001 0.000 0.291 152 R C -1.607 174.717 176.300 0.040 0.000 1.046 152 R CA -0.538 55.630 56.100 0.113 0.000 0.914 152 R CB 2.527 32.883 30.300 0.093 0.000 1.191 152 R HN 0.299 nan 8.270 nan 0.000 0.435 153 V N 1.552 121.485 119.914 0.032 0.000 3.074 153 V HA 0.570 4.691 4.120 0.001 0.000 0.314 153 V C -0.780 175.296 176.094 -0.030 0.000 1.117 153 V CA -0.852 61.436 62.300 -0.020 0.000 1.014 153 V CB 2.420 34.234 31.823 -0.016 0.000 1.057 153 V HN 0.657 nan 8.190 nan 0.000 0.438 154 E N 1.347 121.513 120.200 -0.056 0.000 2.304 154 E HA 0.620 4.971 4.350 0.001 0.000 0.277 154 E C -2.166 174.402 176.600 -0.053 0.000 0.898 154 E CA -0.446 55.922 56.400 -0.052 0.000 0.764 154 E CB 1.666 31.319 29.700 -0.079 0.000 1.216 154 E HN 0.391 nan 8.360 nan 0.000 0.419 155 L N 3.992 125.195 121.223 -0.033 0.000 2.325 155 L HA 0.576 4.916 4.340 0.001 0.000 0.278 155 L C -0.684 176.149 176.870 -0.062 0.000 1.023 155 L CA -0.586 54.234 54.840 -0.034 0.000 0.811 155 L CB 1.215 43.282 42.059 0.013 0.000 1.249 155 L HN 0.650 nan 8.230 nan 0.000 0.431 156 L N 2.243 123.402 121.223 -0.106 0.000 2.334 156 L HA 0.959 5.300 4.340 0.001 0.000 0.276 156 L C 0.512 177.308 176.870 -0.124 0.000 1.014 156 L CA -0.296 54.475 54.840 -0.116 0.000 0.815 156 L CB 1.753 43.720 42.059 -0.152 0.000 1.268 156 L HN 0.759 nan 8.230 nan 0.000 0.428 157 G N 0.531 109.274 108.800 -0.096 0.000 2.552 157 G HA2 0.455 4.416 3.960 0.001 0.000 0.137 157 G HA3 0.455 4.416 3.960 0.001 0.000 0.137 157 G C -1.260 173.601 174.900 -0.063 0.000 1.135 157 G CA 0.209 45.254 45.100 -0.093 0.000 1.047 157 G HN 0.995 nan 8.290 nan 0.000 0.501 158 c N 0.000 118.568 118.600 -0.053 0.000 2.653 158 c HA 0.000 4.571 4.570 0.001 0.000 0.325 158 c CA 0.000 56.306 56.329 -0.037 0.000 1.963 158 c CB 0.000 42.490 42.510 -0.033 0.000 2.134 158 c HN 0.000 nan 8.230 nan 0.000 0.568