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 3gzb_1_E DATA FIRST_RESID 0 DATA SEQUENCE GXFASLVIPV SAQANSGEXP QEQQLAVKYX DALTEHDYKT LITFYNRDSI DATA SEQUENCE FFDKTANRKY TGGRFIIDFL ERAHQGVLEY DFNIEHXYNA GSLVVXIGNY DATA SEQUENCE HFKGPGEQFG KPGKIIDVAI PAVTSLKLDX LNRRVTEHVD LIDYQTXSDQ DATA SEQUENCE LAXQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.818 174.900 -0.137 0.000 0.946 0 G CA 0.000 45.060 45.100 -0.067 0.000 0.502 3 A N 0.756 123.689 122.820 0.189 0.000 2.435 3 A HA 0.889 5.209 4.320 -0.000 0.000 0.296 3 A C -1.174 176.466 177.584 0.094 0.000 1.147 3 A CA -0.815 51.284 52.037 0.103 0.000 0.775 3 A CB 1.932 20.964 19.000 0.053 0.000 1.340 3 A HN 0.643 nan 8.150 nan 0.000 0.427 4 S N -0.532 115.198 115.700 0.051 0.000 2.473 4 S HA 0.632 5.102 4.470 -0.000 0.000 0.307 4 S C -1.440 173.172 174.600 0.019 0.000 1.094 4 S CA -0.398 57.819 58.200 0.029 0.000 1.070 4 S CB 0.754 63.960 63.200 0.011 0.000 1.019 4 S HN 0.915 nan 8.310 nan 0.000 0.480 5 L N 6.096 127.327 121.223 0.014 0.000 2.333 5 L HA 0.649 4.989 4.340 -0.000 0.000 0.280 5 L C -0.980 175.889 176.870 -0.002 0.000 1.004 5 L CA -0.447 54.398 54.840 0.008 0.000 0.820 5 L CB 1.650 43.715 42.059 0.011 0.000 1.247 5 L HN 0.451 nan 8.230 nan 0.000 0.416 6 V N 6.621 126.533 119.914 -0.003 0.000 2.461 6 V HA 0.402 4.522 4.120 -0.000 0.000 0.275 6 V C 0.185 176.272 176.094 -0.011 0.000 1.047 6 V CA -0.162 62.132 62.300 -0.010 0.000 0.955 6 V CB 0.913 32.733 31.823 -0.005 0.000 0.988 6 V HN 0.715 nan 8.190 nan 0.000 0.471 7 I N 3.745 124.303 120.570 -0.019 0.000 2.686 7 I HA 0.725 4.895 4.170 -0.000 0.000 0.295 7 I C -2.612 173.489 176.117 -0.027 0.000 1.114 7 I CA -2.475 58.814 61.300 -0.018 0.000 1.038 7 I CB 2.213 40.204 38.000 -0.015 0.000 1.238 7 I HN 0.375 nan 8.210 nan 0.000 0.420 8 P HA 0.144 nan 4.420 nan 0.000 0.271 8 P C 0.883 178.163 177.300 -0.034 0.000 1.216 8 P CA -0.421 62.660 63.100 -0.032 0.000 0.771 8 P CB 1.487 33.171 31.700 -0.026 0.000 0.864 9 V N 1.899 121.786 119.914 -0.045 0.000 2.626 9 V HA -0.219 3.901 4.120 -0.000 0.000 0.252 9 V C 2.442 178.518 176.094 -0.031 0.000 1.067 9 V CA 2.232 64.505 62.300 -0.045 0.000 1.081 9 V CB -1.462 30.322 31.823 -0.064 0.000 0.686 9 V HN 0.736 nan 8.190 nan 0.000 0.468 10 S N 1.430 117.114 115.700 -0.027 0.000 2.419 10 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 10 S C 2.021 176.613 174.600 -0.013 0.000 1.019 10 S CA 1.363 59.553 58.200 -0.017 0.000 0.982 10 S CB -0.477 62.713 63.200 -0.016 0.000 0.789 10 S HN 0.606 nan 8.310 nan 0.000 0.490 11 A N 1.449 124.260 122.820 -0.015 0.000 1.970 11 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 11 A C 2.298 179.876 177.584 -0.010 0.000 1.170 11 A CA 1.024 53.054 52.037 -0.011 0.000 0.645 11 A CB -0.573 18.420 19.000 -0.011 0.000 0.816 11 A HN 0.634 nan 8.150 nan 0.000 0.447 12 Q N -0.521 119.271 119.800 -0.014 0.000 2.230 12 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 12 Q C 2.231 178.225 176.000 -0.010 0.000 0.963 12 Q CA 0.947 56.742 55.803 -0.012 0.000 0.866 12 Q CB -0.327 28.400 28.738 -0.018 0.000 0.931 12 Q HN 0.670 nan 8.270 nan 0.000 0.452 13 A N 1.514 124.329 122.820 -0.009 0.000 2.019 13 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 13 A C 1.488 179.071 177.584 -0.001 0.000 1.164 13 A CA 1.139 53.173 52.037 -0.005 0.000 0.644 13 A CB -0.170 18.829 19.000 -0.001 0.000 0.805 13 A HN 0.262 nan 8.150 nan 0.000 0.449 14 N N 0.218 118.916 118.700 -0.002 0.000 2.398 14 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 14 N C 1.603 177.113 175.510 -0.001 0.000 1.122 14 N CA 0.964 54.014 53.050 -0.001 0.000 0.866 14 N CB -0.069 38.417 38.487 -0.001 0.000 0.970 14 N HN 0.646 nan 8.380 nan 0.000 0.462 15 S N -0.274 115.426 115.700 -0.001 0.000 2.442 15 S HA -0.025 4.445 4.470 -0.000 0.000 0.236 15 S C 1.704 176.304 174.600 0.001 0.000 1.007 15 S CA 1.119 59.318 58.200 -0.001 0.000 0.965 15 S CB -0.345 62.854 63.200 -0.001 0.000 0.773 15 S HN 0.394 nan 8.310 nan 0.000 0.504 16 G N 0.395 109.195 108.800 0.001 0.000 2.179 16 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 16 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 16 G C -0.097 174.804 174.900 0.002 0.000 0.977 16 G CA 0.511 45.612 45.100 0.002 0.000 0.641 16 G HN 0.653 nan 8.290 nan 0.000 0.533 20 Q N 0.446 120.249 119.800 0.005 0.000 2.152 20 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 20 Q C 0.912 176.918 176.000 0.011 0.000 0.985 20 Q CA 1.819 57.628 55.803 0.009 0.000 0.863 20 Q CB 0.059 28.803 28.738 0.010 0.000 0.904 20 Q HN 0.590 nan 8.270 nan 0.000 0.422 21 E N 0.975 121.177 120.200 0.003 0.000 2.077 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 21 E C 2.094 178.687 176.600 -0.012 0.000 0.989 21 E CA 1.082 57.480 56.400 -0.003 0.000 0.800 21 E CB -0.124 29.570 29.700 -0.011 0.000 0.746 21 E HN 0.393 nan 8.360 nan 0.000 0.452 22 Q N 0.301 120.090 119.800 -0.018 0.000 2.084 22 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 22 Q C 2.264 178.257 176.000 -0.012 0.000 0.978 22 Q CA 1.254 57.039 55.803 -0.029 0.000 0.844 22 Q CB -0.107 28.609 28.738 -0.036 0.000 0.898 22 Q HN 0.405 nan 8.270 nan 0.000 0.426 23 Q N 0.178 119.980 119.800 0.003 0.000 2.084 23 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 23 Q C 2.122 178.149 176.000 0.044 0.000 0.978 23 Q CA 0.974 56.788 55.803 0.018 0.000 0.844 23 Q CB -0.135 28.615 28.738 0.020 0.000 0.898 23 Q HN 0.245 nan 8.270 nan 0.000 0.426 24 L N 0.589 121.847 121.223 0.058 0.000 2.056 24 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 24 L C 2.180 179.106 176.870 0.092 0.000 1.078 24 L CA 1.864 56.778 54.840 0.124 0.000 0.749 24 L CB -0.743 41.392 42.059 0.127 0.000 0.901 24 L HN 0.115 nan 8.230 nan 0.000 0.433 25 A N -1.188 121.639 122.820 0.013 0.000 1.908 25 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 25 A C 2.261 179.851 177.584 0.010 0.000 1.181 25 A CA 2.026 54.046 52.037 -0.029 0.000 0.627 25 A CB -1.079 17.887 19.000 -0.056 0.000 0.818 25 A HN 0.296 nan 8.150 nan 0.000 0.445 26 V N 0.101 120.021 119.914 0.009 0.000 2.343 26 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 26 V C 2.443 178.538 176.094 0.002 0.000 1.051 26 V CA 2.367 64.669 62.300 0.003 0.000 1.036 26 V CB -0.692 31.128 31.823 -0.005 0.000 0.654 26 V HN 0.554 nan 8.190 nan 0.000 0.451 27 K N -0.971 119.454 120.400 0.042 0.000 2.063 27 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 27 K C 1.253 177.827 176.600 -0.044 0.000 1.048 27 K CA 1.205 57.541 56.287 0.081 0.000 0.928 27 K CB -0.277 32.369 32.500 0.243 0.000 0.713 27 K HN 0.516 nan 8.250 nan 0.000 0.442 31 A N 1.266 123.940 122.820 -0.242 0.000 1.877 31 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 31 A C 2.170 179.522 177.584 -0.386 0.000 1.186 31 A CA 1.676 53.556 52.037 -0.262 0.000 0.620 31 A CB -0.631 18.260 19.000 -0.182 0.000 0.822 31 A HN 0.214 nan 8.150 nan 0.000 0.443 32 L N 0.504 121.442 121.223 -0.476 0.000 1.989 32 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 32 L C 2.755 179.292 176.870 -0.556 0.000 1.071 32 L CA 3.122 57.687 54.840 -0.459 0.000 0.749 32 L CB -0.924 40.887 42.059 -0.413 0.000 0.890 32 L HN 0.573 nan 8.230 nan 0.000 0.431 33 T N -4.253 109.917 114.554 -0.640 0.000 3.035 33 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 33 T C 1.488 175.688 174.700 -0.834 0.000 1.109 33 T CA 1.199 62.652 62.100 -1.078 0.000 1.119 33 T CB -0.461 67.840 68.868 -0.945 0.000 0.900 33 T HN 0.529 nan 8.240 nan 0.000 0.503 34 E N 0.139 120.014 120.200 -0.542 0.000 2.479 34 E HA 0.108 4.458 4.350 -0.000 0.000 0.193 34 E C -0.262 176.168 176.600 -0.284 0.000 1.049 34 E CA -0.099 56.108 56.400 -0.323 0.000 0.870 34 E CB -0.175 29.398 29.700 -0.212 0.000 0.944 34 E HN 0.752 nan 8.360 nan 0.000 0.492 35 H N -0.081 118.769 119.070 -0.368 0.000 2.862 35 H HA -0.163 4.393 4.556 -0.000 0.000 0.290 35 H C -0.397 174.412 175.328 -0.864 0.000 1.211 35 H CA 0.767 56.392 56.048 -0.706 0.000 1.140 35 H CB -1.463 28.077 29.762 -0.370 0.000 1.341 35 H HN 0.059 nan 8.280 nan 0.000 0.392 36 D N 0.169 120.268 120.400 -0.502 0.000 2.517 36 D HA 0.057 4.697 4.640 -0.000 0.000 0.220 36 D C 0.567 176.713 176.300 -0.257 0.000 1.158 36 D CA -0.265 53.554 54.000 -0.302 0.000 0.992 36 D CB -0.179 40.521 40.800 -0.167 0.000 1.058 36 D HN 0.347 nan 8.370 nan 0.000 0.516 37 Y N 1.699 122.007 120.300 0.013 0.000 2.373 37 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 37 Y C 2.413 178.332 175.900 0.032 0.000 1.129 37 Y CA 0.602 58.713 58.100 0.020 0.000 1.226 37 Y CB -0.208 38.270 38.460 0.030 0.000 1.000 37 Y HN 0.286 nan 8.280 nan 0.000 0.549 38 K N -0.081 120.404 120.400 0.141 0.000 2.057 38 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 38 K C 1.745 178.388 176.600 0.071 0.000 1.049 38 K CA 1.912 58.256 56.287 0.095 0.000 0.931 38 K CB -0.157 32.379 32.500 0.060 0.000 0.714 38 K HN 0.241 nan 8.250 nan 0.000 0.440 39 T N 1.631 116.218 114.554 0.055 0.000 2.812 39 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 39 T C 1.690 176.486 174.700 0.160 0.000 1.042 39 T CA 0.869 63.016 62.100 0.077 0.000 1.140 39 T CB -0.137 68.776 68.868 0.075 0.000 0.870 39 T HN 0.110 nan 8.240 nan 0.000 0.445 40 L N 1.191 122.482 121.223 0.114 0.000 2.042 40 L HA 0.084 4.424 4.340 -0.000 0.000 0.210 40 L C 2.141 179.040 176.870 0.048 0.000 1.076 40 L CA 1.400 56.289 54.840 0.081 0.000 0.749 40 L CB -0.526 41.520 42.059 -0.022 0.000 0.893 40 L HN 0.258 nan 8.230 nan 0.000 0.432 41 I N -0.832 119.803 120.570 0.108 0.000 2.567 41 I HA -0.296 3.874 4.170 -0.000 0.000 0.257 41 I C 2.161 178.332 176.117 0.090 0.000 1.184 41 I CA 1.478 62.864 61.300 0.143 0.000 1.451 41 I CB -0.175 37.939 38.000 0.191 0.000 1.089 41 I HN 0.581 nan 8.210 nan 0.000 0.441 42 T N -2.066 112.508 114.554 0.034 0.000 2.977 42 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 42 T C 1.320 175.927 174.700 -0.156 0.000 1.105 42 T CA 1.012 63.063 62.100 -0.081 0.000 1.116 42 T CB -0.699 68.059 68.868 -0.183 0.000 0.878 42 T HN 0.343 nan 8.240 nan 0.000 0.509 43 F N 0.274 120.167 119.950 -0.095 0.000 2.797 43 F HA 0.372 4.899 4.527 -0.000 0.000 0.302 43 F C 0.130 175.932 175.800 0.004 0.000 1.130 43 F CA -0.675 57.277 58.000 -0.081 0.000 1.387 43 F CB 0.032 38.996 39.000 -0.061 0.000 1.107 43 F HN 0.133 nan 8.300 nan 0.000 0.577 44 Y N 0.278 120.742 120.300 0.273 0.000 2.509 44 Y HA 0.381 4.931 4.550 -0.000 0.000 0.341 44 Y C 0.179 176.145 175.900 0.110 0.000 1.038 44 Y CA -2.423 55.797 58.100 0.199 0.000 1.089 44 Y CB 0.829 39.414 38.460 0.209 0.000 1.241 44 Y HN -0.104 nan 8.280 nan 0.000 0.468 45 N N 0.202 119.057 118.700 0.258 0.000 3.091 45 N HA 0.277 5.017 4.740 -0.000 0.000 0.329 45 N C 0.481 176.028 175.510 0.063 0.000 1.430 45 N CA -0.995 52.131 53.050 0.127 0.000 0.755 45 N CB 0.554 39.091 38.487 0.083 0.000 1.626 45 N HN 0.578 nan 8.380 nan 0.000 0.614 46 R N -1.231 119.273 120.500 0.006 0.000 2.293 46 R HA 0.033 4.373 4.340 -0.000 0.000 0.219 46 R C -0.542 175.722 176.300 -0.061 0.000 1.091 46 R CA 1.395 57.458 56.100 -0.062 0.000 1.004 46 R CB -0.352 29.904 30.300 -0.074 0.000 0.865 46 R HN 0.437 nan 8.270 nan 0.000 0.469 47 D N 0.460 120.853 120.400 -0.012 0.000 2.360 47 D HA 0.089 4.729 4.640 -0.000 0.000 0.210 47 D C -0.138 176.171 176.300 0.015 0.000 1.047 47 D CA 0.176 54.174 54.000 -0.004 0.000 0.854 47 D CB 0.488 41.294 40.800 0.010 0.000 0.936 47 D HN 0.092 nan 8.370 nan 0.000 0.514 48 S N 0.588 116.308 115.700 0.032 0.000 2.568 48 S HA 0.212 4.682 4.470 -0.000 0.000 0.282 48 S C 0.538 175.146 174.600 0.013 0.000 1.338 48 S CA 0.014 58.249 58.200 0.058 0.000 1.045 48 S CB 0.944 64.208 63.200 0.108 0.000 0.873 48 S HN 0.085 nan 8.310 nan 0.000 0.516 49 I N 2.311 122.918 120.570 0.061 0.000 2.465 49 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 49 I C -0.963 175.256 176.117 0.170 0.000 1.014 49 I CA -0.422 60.930 61.300 0.087 0.000 1.093 49 I CB 1.469 39.515 38.000 0.076 0.000 1.267 49 I HN 0.527 nan 8.210 nan 0.000 0.431 50 F N 7.283 127.268 119.950 0.060 0.000 2.427 50 F HA 0.511 5.038 4.527 -0.000 0.000 0.348 50 F C -1.273 174.638 175.800 0.186 0.000 1.125 50 F CA -0.573 57.482 58.000 0.092 0.000 0.989 50 F CB 1.029 40.034 39.000 0.007 0.000 1.165 50 F HN 0.258 nan 8.300 nan 0.000 0.442 51 F N 6.870 126.814 119.950 -0.009 0.000 2.500 51 F HA 0.255 4.782 4.527 -0.000 0.000 0.349 51 F C -0.625 175.196 175.800 0.035 0.000 1.127 51 F CA -1.507 56.532 58.000 0.066 0.000 0.998 51 F CB 0.534 39.553 39.000 0.031 0.000 1.237 51 F HN 0.367 nan 8.300 nan 0.000 0.439 52 D N 5.640 126.333 120.400 0.488 0.000 2.422 52 D HA 0.097 4.737 4.640 -0.000 0.000 0.227 52 D C 0.924 177.323 176.300 0.163 0.000 1.190 52 D CA 0.193 54.365 54.000 0.287 0.000 0.905 52 D CB 0.910 41.950 40.800 0.400 0.000 1.034 52 D HN 0.617 nan 8.370 nan 0.000 0.507 53 K N 1.097 121.375 120.400 -0.204 0.000 2.148 53 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 53 K C 1.868 178.427 176.600 -0.068 0.000 1.050 53 K CA 1.343 57.370 56.287 -0.434 0.000 0.942 53 K CB 0.233 32.394 32.500 -0.566 0.000 0.724 53 K HN 0.487 nan 8.250 nan 0.000 0.446 54 T N -0.994 113.588 114.554 0.048 0.000 2.833 54 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 54 T C 1.892 176.722 174.700 0.216 0.000 1.054 54 T CA 1.127 63.321 62.100 0.157 0.000 1.135 54 T CB -0.116 68.879 68.868 0.212 0.000 0.869 54 T HN 0.140 nan 8.240 nan 0.000 0.466 55 A N 1.150 124.115 122.820 0.242 0.000 2.238 55 A HA 0.350 4.670 4.320 -0.000 0.000 0.210 55 A C 1.036 178.694 177.584 0.124 0.000 1.179 55 A CA 0.295 52.416 52.037 0.141 0.000 0.827 55 A CB -0.688 18.401 19.000 0.149 0.000 0.856 55 A HN 0.499 nan 8.150 nan 0.000 0.488 56 N N 0.033 118.842 118.700 0.182 0.000 2.696 56 N HA -0.143 4.597 4.740 -0.000 0.000 0.256 56 N C -1.103 174.525 175.510 0.196 0.000 1.031 56 N CA 0.534 53.730 53.050 0.244 0.000 0.730 56 N CB -0.695 37.877 38.487 0.141 0.000 0.894 56 N HN 0.329 nan 8.380 nan 0.000 0.544 57 R N 1.229 121.884 120.500 0.258 0.000 2.473 57 R HA 0.301 4.641 4.340 -0.000 0.000 0.303 57 R C -0.246 176.086 176.300 0.054 0.000 1.002 57 R CA -0.530 55.600 56.100 0.049 0.000 0.884 57 R CB 1.221 31.562 30.300 0.070 0.000 1.173 57 R HN 0.333 nan 8.270 nan 0.000 0.464 58 K N 3.457 123.662 120.400 -0.325 0.000 2.394 58 K HA 0.353 4.673 4.320 -0.000 0.000 0.260 58 K C -1.114 175.248 176.600 -0.397 0.000 0.967 58 K CA -0.509 55.505 56.287 -0.456 0.000 0.855 58 K CB 0.824 32.688 32.500 -1.060 0.000 1.101 58 K HN 0.339 nan 8.250 nan 0.000 0.433 59 Y N 1.440 121.651 120.300 -0.149 0.000 2.342 59 Y HA 0.284 4.834 4.550 -0.000 0.000 0.334 59 Y C 0.191 176.069 175.900 -0.036 0.000 1.067 59 Y CA -0.363 57.678 58.100 -0.099 0.000 1.128 59 Y CB 2.273 40.648 38.460 -0.141 0.000 1.200 59 Y HN 0.400 nan 8.280 nan 0.000 0.464 60 T N 2.366 116.994 114.554 0.124 0.000 2.812 60 T HA 0.674 5.024 4.350 -0.000 0.000 0.282 60 T C -0.379 174.318 174.700 -0.005 0.000 0.990 60 T CA -0.608 61.518 62.100 0.044 0.000 0.960 60 T CB 1.121 69.985 68.868 -0.008 0.000 0.948 60 T HN 1.038 nan 8.240 nan 0.000 0.438 61 G N 1.389 110.136 108.800 -0.089 0.000 3.226 61 G HA2 0.195 4.155 3.960 -0.000 0.000 0.685 61 G HA3 0.195 4.155 3.960 -0.000 0.000 0.685 61 G C 0.737 175.535 174.900 -0.169 0.000 1.207 61 G CA -0.269 44.702 45.100 -0.215 0.000 0.877 61 G HN 0.960 nan 8.290 nan 0.000 0.585 62 G N 1.055 109.793 108.800 -0.104 0.000 2.469 62 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 62 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 62 G C 1.703 176.644 174.900 0.069 0.000 1.136 62 G CA 1.540 46.636 45.100 -0.006 0.000 0.759 62 G HN 0.822 nan 8.290 nan 0.000 0.562 63 R N -0.768 119.741 120.500 0.014 0.000 2.092 63 R HA 0.021 4.361 4.340 -0.000 0.000 0.231 63 R C 2.334 178.767 176.300 0.222 0.000 1.119 63 R CA 0.997 57.149 56.100 0.087 0.000 0.970 63 R CB -0.388 29.943 30.300 0.052 0.000 0.864 63 R HN 0.326 nan 8.270 nan 0.000 0.440 64 F N 1.018 120.989 119.950 0.034 0.000 2.186 64 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 64 F C 2.195 178.011 175.800 0.027 0.000 1.090 64 F CA 0.394 58.429 58.000 0.059 0.000 1.307 64 F CB -0.829 38.234 39.000 0.105 0.000 1.019 64 F HN -0.071 nan 8.300 nan 0.000 0.489 65 I N -0.289 120.365 120.570 0.141 0.000 2.142 65 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 65 I C 2.457 178.567 176.117 -0.013 0.000 1.078 65 I CA 0.957 62.241 61.300 -0.025 0.000 1.343 65 I CB -0.451 37.417 38.000 -0.220 0.000 1.046 65 I HN -0.014 nan 8.210 nan 0.000 0.405 66 I N 0.704 121.306 120.570 0.052 0.000 2.226 66 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 66 I C 2.254 178.260 176.117 -0.185 0.000 1.100 66 I CA 1.921 63.209 61.300 -0.021 0.000 1.374 66 I CB -1.229 36.813 38.000 0.072 0.000 1.057 66 I HN 0.323 nan 8.210 nan 0.000 0.413 67 D N 0.653 121.014 120.400 -0.066 0.000 2.117 67 D HA -0.261 4.379 4.640 -0.000 0.000 0.197 67 D C 2.169 178.389 176.300 -0.134 0.000 0.987 67 D CA 1.047 54.992 54.000 -0.092 0.000 0.829 67 D CB -0.156 40.649 40.800 0.008 0.000 0.961 67 D HN 0.267 nan 8.370 nan 0.000 0.460 68 F N 0.792 120.583 119.950 -0.264 0.000 2.102 68 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 68 F C 1.709 177.305 175.800 -0.340 0.000 1.105 68 F CA 1.286 59.062 58.000 -0.374 0.000 1.239 68 F CB -0.539 37.953 39.000 -0.848 0.000 0.991 68 F HN -0.004 nan 8.300 nan 0.000 0.474 69 L N 0.270 120.937 121.223 -0.926 0.000 2.027 69 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 69 L C 2.655 179.249 176.870 -0.460 0.000 1.074 69 L CA 1.943 56.270 54.840 -0.856 0.000 0.745 69 L CB -0.905 40.869 42.059 -0.476 0.000 0.898 69 L HN 0.266 nan 8.230 nan 0.000 0.433 70 E N 0.272 120.145 120.200 -0.546 0.000 2.077 70 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 70 E C 2.383 178.860 176.600 -0.205 0.000 0.989 70 E CA 1.136 57.257 56.400 -0.466 0.000 0.800 70 E CB 0.130 29.465 29.700 -0.608 0.000 0.746 70 E HN 0.342 nan 8.360 nan 0.000 0.452 71 R N -0.151 120.219 120.500 -0.218 0.000 2.075 71 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 71 R C 2.402 178.613 176.300 -0.149 0.000 1.126 71 R CA 1.038 57.050 56.100 -0.146 0.000 0.963 71 R CB -0.270 29.962 30.300 -0.114 0.000 0.858 71 R HN 0.141 nan 8.270 nan 0.000 0.435 72 A N 0.499 123.189 122.820 -0.218 0.000 1.972 72 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 72 A C 1.370 178.830 177.584 -0.207 0.000 1.169 72 A CA 1.199 53.103 52.037 -0.221 0.000 0.635 72 A CB -0.438 18.352 19.000 -0.350 0.000 0.810 72 A HN 0.373 nan 8.150 nan 0.000 0.446 73 H N -1.067 117.890 119.070 -0.189 0.000 2.520 73 H HA 0.129 4.685 4.556 -0.000 0.000 0.284 73 H C 0.411 175.661 175.328 -0.130 0.000 1.037 73 H CA -0.146 55.840 56.048 -0.102 0.000 1.168 73 H CB 0.057 29.873 29.762 0.089 0.000 1.497 73 H HN 0.664 nan 8.280 nan 0.000 0.547 74 Q N 0.632 120.397 119.800 -0.059 0.000 2.262 74 Q HA 0.003 4.343 4.340 -0.000 0.000 0.298 74 Q C 0.940 176.896 176.000 -0.073 0.000 1.083 74 Q CA 0.969 56.734 55.803 -0.064 0.000 0.962 74 Q CB 0.187 28.886 28.738 -0.066 0.000 1.104 74 Q HN 0.669 nan 8.270 nan 0.000 0.376 75 G N 2.491 111.257 108.800 -0.057 0.000 2.205 75 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 75 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 75 G C -0.036 174.857 174.900 -0.012 0.000 0.980 75 G CA 0.099 45.179 45.100 -0.033 0.000 0.632 75 G HN 0.601 nan 8.290 nan 0.000 0.533 76 V N 2.520 122.414 119.914 -0.034 0.000 2.461 76 V HA 0.510 4.630 4.120 -0.000 0.000 0.275 76 V C 1.295 177.455 176.094 0.109 0.000 1.047 76 V CA -0.498 61.850 62.300 0.079 0.000 0.955 76 V CB 1.361 33.240 31.823 0.094 0.000 0.988 76 V HN 0.352 nan 8.190 nan 0.000 0.471 77 L N 2.794 124.149 121.223 0.219 0.000 2.475 77 L HA 0.337 4.677 4.340 -0.000 0.000 0.253 77 L C 0.936 178.063 176.870 0.428 0.000 1.198 77 L CA -0.345 54.631 54.840 0.227 0.000 0.814 77 L CB 0.368 42.518 42.059 0.151 0.000 1.134 77 L HN 0.691 nan 8.230 nan 0.000 0.478 78 E N 0.647 121.038 120.200 0.317 0.000 2.568 78 E HA -0.081 4.269 4.350 -0.000 0.000 0.262 78 E C -1.444 175.274 176.600 0.197 0.000 0.961 78 E CA 0.180 56.718 56.400 0.229 0.000 0.945 78 E CB 0.416 30.152 29.700 0.060 0.000 0.924 78 E HN 0.359 nan 8.360 nan 0.000 0.467 79 Y N 1.530 121.780 120.300 -0.083 0.000 2.630 79 Y HA 0.610 5.160 4.550 -0.000 0.000 0.337 79 Y C -0.795 174.992 175.900 -0.187 0.000 1.051 79 Y CA -1.561 56.383 58.100 -0.261 0.000 1.121 79 Y CB 1.132 39.145 38.460 -0.745 0.000 1.299 79 Y HN 0.225 nan 8.280 nan 0.000 0.498 80 D N 0.957 121.321 120.400 -0.060 0.000 2.342 80 D HA 0.265 4.905 4.640 -0.000 0.000 0.243 80 D C -1.780 174.610 176.300 0.150 0.000 1.019 80 D CA -0.258 53.734 54.000 -0.014 0.000 0.864 80 D CB 2.296 43.127 40.800 0.051 0.000 1.315 80 D HN 0.479 nan 8.370 nan 0.000 0.468 81 F N 2.224 122.107 119.950 -0.113 0.000 2.347 81 F HA 0.308 4.835 4.527 -0.000 0.000 0.366 81 F C -0.503 175.195 175.800 -0.170 0.000 1.107 81 F CA -1.146 56.719 58.000 -0.225 0.000 1.058 81 F CB 0.328 39.155 39.000 -0.289 0.000 1.236 81 F HN -0.004 nan 8.300 nan 0.000 0.456 82 N N 7.880 126.512 118.700 -0.113 0.000 2.500 82 N HA 0.243 4.983 4.740 -0.000 0.000 0.236 82 N C -0.249 175.039 175.510 -0.370 0.000 1.022 82 N CA -0.202 52.738 53.050 -0.184 0.000 0.935 82 N CB 1.106 39.558 38.487 -0.058 0.000 1.147 82 N HN 0.638 nan 8.380 nan 0.000 0.512 83 I N -1.206 119.082 120.570 -0.469 0.000 2.472 83 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 83 I C 0.891 176.866 176.117 -0.237 0.000 1.016 83 I CA -0.420 60.573 61.300 -0.512 0.000 1.348 83 I CB 1.323 38.980 38.000 -0.572 0.000 1.417 83 I HN 0.086 nan 8.210 nan 0.000 0.521 84 E N 2.702 122.803 120.200 -0.165 0.000 2.166 84 E HA 0.053 4.402 4.350 -0.000 0.000 0.192 84 E C -0.040 176.596 176.600 0.060 0.000 0.967 84 E CA 0.916 57.287 56.400 -0.048 0.000 0.840 84 E CB 0.061 29.746 29.700 -0.025 0.000 0.795 84 E HN 0.802 nan 8.360 nan 0.000 0.470 88 N N 1.097 119.849 118.700 0.086 0.000 2.396 88 N HA 0.730 5.470 4.740 -0.000 0.000 0.275 88 N C -1.975 173.579 175.510 0.073 0.000 1.218 88 N CA -0.476 52.583 53.050 0.015 0.000 0.812 88 N CB 2.439 40.912 38.487 -0.023 0.000 1.592 88 N HN 1.316 nan 8.380 nan 0.000 0.480 89 A N 0.737 123.584 122.820 0.045 0.000 2.431 89 A HA 0.711 5.031 4.320 -0.000 0.000 0.318 89 A C 1.051 178.647 177.584 0.020 0.000 1.330 89 A CA 0.182 52.246 52.037 0.046 0.000 0.804 89 A CB -0.301 18.734 19.000 0.058 0.000 1.135 89 A HN 1.492 nan 8.150 nan 0.000 0.483 90 G N 2.136 110.946 108.800 0.017 0.000 2.622 90 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.307 90 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.307 90 G C 1.378 176.277 174.900 -0.001 0.000 1.226 90 G CA 1.312 46.417 45.100 0.008 0.000 0.997 90 G HN 2.050 nan 8.290 nan 0.000 0.551 91 S N -0.331 115.367 115.700 -0.003 0.000 2.631 91 S HA 0.465 4.935 4.470 -0.000 0.000 0.217 91 S C 0.654 175.239 174.600 -0.025 0.000 0.958 91 S CA 1.013 59.206 58.200 -0.010 0.000 0.920 91 S CB 0.336 63.534 63.200 -0.003 0.000 0.776 91 S HN 1.274 nan 8.310 nan 0.000 0.517 92 L N 2.496 123.704 121.223 -0.026 0.000 2.257 92 L HA 0.575 4.915 4.340 -0.000 0.000 0.290 92 L C -0.898 175.925 176.870 -0.079 0.000 1.044 92 L CA -0.482 54.330 54.840 -0.046 0.000 0.810 92 L CB 1.340 43.382 42.059 -0.028 0.000 1.193 92 L HN 0.077 nan 8.230 nan 0.000 0.425 93 V N 6.172 126.016 119.914 -0.116 0.000 2.459 93 V HA 0.622 4.741 4.120 -0.000 0.000 0.295 93 V C 0.078 176.034 176.094 -0.231 0.000 1.029 93 V CA -0.507 61.696 62.300 -0.161 0.000 0.874 93 V CB 1.664 33.408 31.823 -0.132 0.000 0.985 93 V HN 0.609 nan 8.190 nan 0.000 0.438 97 G N 4.312 113.098 108.800 -0.023 0.000 2.500 97 G HA2 0.484 4.444 3.960 -0.000 0.000 0.299 97 G HA3 0.484 4.444 3.960 -0.000 0.000 0.299 97 G C -2.160 172.780 174.900 0.067 0.000 1.242 97 G CA -0.682 44.337 45.100 -0.134 0.000 0.859 97 G HN 0.525 nan 8.290 nan 0.000 0.481 98 N N -0.927 117.800 118.700 0.045 0.000 2.295 98 N HA 0.541 5.281 4.740 -0.000 0.000 0.293 98 N C -1.825 173.812 175.510 0.211 0.000 1.040 98 N CA -0.480 52.658 53.050 0.146 0.000 0.840 98 N CB 2.170 40.714 38.487 0.095 0.000 1.468 98 N HN 0.407 nan 8.380 nan 0.000 0.478 99 Y N 1.159 121.676 120.300 0.362 0.000 2.383 99 Y HA 0.156 4.706 4.550 -0.000 0.000 0.344 99 Y C 0.246 176.331 175.900 0.309 0.000 0.986 99 Y CA -0.244 58.051 58.100 0.326 0.000 1.175 99 Y CB 0.412 39.059 38.460 0.310 0.000 1.152 99 Y HN 0.460 nan 8.280 nan 0.000 0.511 100 H N 5.048 124.247 119.070 0.213 0.000 2.556 100 H HA 0.373 4.929 4.556 -0.000 0.000 0.310 100 H C -1.553 173.799 175.328 0.040 0.000 1.057 100 H CA -0.722 55.415 56.048 0.147 0.000 1.264 100 H CB 0.462 30.282 29.762 0.097 0.000 1.404 100 H HN 0.533 nan 8.280 nan 0.000 0.462 101 F N 4.165 124.187 119.950 0.119 0.000 2.482 101 F HA 0.352 4.879 4.527 -0.000 0.000 0.331 101 F C -0.028 175.657 175.800 -0.192 0.000 1.115 101 F CA -0.746 57.233 58.000 -0.036 0.000 0.955 101 F CB 1.832 40.813 39.000 -0.031 0.000 1.136 101 F HN 0.395 nan 8.300 nan 0.000 0.452 102 K N 2.454 122.839 120.400 -0.025 0.000 2.507 102 K HA 0.774 5.094 4.320 -0.000 0.000 0.251 102 K C -0.484 176.132 176.600 0.027 0.000 0.943 102 K CA -0.421 55.841 56.287 -0.041 0.000 0.794 102 K CB 1.928 34.367 32.500 -0.102 0.000 1.188 102 K HN 0.899 nan 8.250 nan 0.000 0.428 103 G N 2.972 111.784 108.800 0.020 0.000 2.352 103 G HA2 0.067 4.027 3.960 -0.000 0.000 0.283 103 G HA3 0.067 4.027 3.960 -0.000 0.000 0.283 103 G C -3.181 171.744 174.900 0.043 0.000 1.308 103 G CA -1.046 44.083 45.100 0.048 0.000 0.892 103 G HN 0.377 nan 8.290 nan 0.000 0.504 104 P HA 0.267 nan 4.420 nan 0.000 0.266 104 P C 0.858 178.213 177.300 0.091 0.000 1.195 104 P CA 0.987 64.120 63.100 0.054 0.000 0.768 104 P CB 0.861 32.589 31.700 0.046 0.000 0.838 105 G N 1.997 110.844 108.800 0.079 0.000 3.189 105 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.225 105 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.225 105 G C 1.086 176.074 174.900 0.148 0.000 1.159 105 G CA 0.005 45.185 45.100 0.134 0.000 0.763 105 G HN 0.361 nan 8.290 nan 0.000 0.549 106 E N 0.774 121.018 120.200 0.073 0.000 2.086 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.200 106 E C 2.414 178.991 176.600 -0.038 0.000 1.012 106 E CA 1.192 57.600 56.400 0.013 0.000 0.812 106 E CB 0.007 29.699 29.700 -0.014 0.000 0.743 106 E HN 0.265 nan 8.360 nan 0.000 0.453 107 Q N -1.031 118.706 119.800 -0.106 0.000 2.436 107 Q HA -0.018 4.322 4.340 -0.000 0.000 0.209 107 Q C 0.843 176.551 176.000 -0.485 0.000 0.965 107 Q CA 0.650 56.254 55.803 -0.332 0.000 0.910 107 Q CB 0.138 28.572 28.738 -0.508 0.000 0.980 107 Q HN 0.362 nan 8.270 nan 0.000 0.491 108 F N -0.485 119.377 119.950 -0.146 0.000 2.639 108 F HA 0.309 4.836 4.527 -0.000 0.000 0.302 108 F C 1.320 177.072 175.800 -0.079 0.000 1.097 108 F CA 0.198 58.121 58.000 -0.128 0.000 1.294 108 F CB 0.589 39.510 39.000 -0.132 0.000 1.027 108 F HN 0.098 nan 8.300 nan 0.000 0.550 109 G N 0.700 109.527 108.800 0.044 0.000 2.147 109 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 109 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 109 G C 0.337 175.261 174.900 0.040 0.000 1.005 109 G CA -0.155 44.960 45.100 0.025 0.000 0.713 109 G HN 0.187 nan 8.290 nan 0.000 0.515 110 K N 0.690 121.126 120.400 0.059 0.000 3.022 110 K HA 0.283 4.603 4.320 -0.000 0.000 0.178 110 K C -2.622 173.998 176.600 0.034 0.000 1.089 110 K CA -1.512 54.801 56.287 0.044 0.000 0.916 110 K CB 2.107 34.635 32.500 0.047 0.000 1.159 110 K HN 0.322 nan 8.250 nan 0.000 0.592 111 P HA 0.010 nan 4.420 nan 0.000 0.268 111 P C 0.816 178.124 177.300 0.012 0.000 1.205 111 P CA 0.807 63.915 63.100 0.013 0.000 0.771 111 P CB 0.835 32.537 31.700 0.003 0.000 0.858 112 G N 1.787 110.595 108.800 0.012 0.000 2.179 112 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 112 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 112 G C 0.094 175.001 174.900 0.012 0.000 0.977 112 G CA 0.250 45.356 45.100 0.010 0.000 0.641 112 G HN 0.602 nan 8.290 nan 0.000 0.533 113 K N -0.365 120.043 120.400 0.015 0.000 2.306 113 K HA 0.745 5.065 4.320 -0.000 0.000 0.236 113 K C -0.258 176.349 176.600 0.013 0.000 1.013 113 K CA -1.159 55.135 56.287 0.012 0.000 0.857 113 K CB 1.569 34.075 32.500 0.011 0.000 1.214 113 K HN 0.010 nan 8.250 nan 0.000 0.449 114 I N 3.119 123.693 120.570 0.007 0.000 2.354 114 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 114 I C -0.040 176.066 176.117 -0.017 0.000 0.989 114 I CA -0.785 60.516 61.300 0.002 0.000 1.188 114 I CB 0.777 38.782 38.000 0.009 0.000 1.342 114 I HN 0.552 nan 8.210 nan 0.000 0.457 115 I N 3.189 123.729 120.570 -0.051 0.000 2.863 115 I HA 0.730 4.900 4.170 -0.000 0.000 0.311 115 I C -0.558 175.503 176.117 -0.093 0.000 1.026 115 I CA -0.360 60.877 61.300 -0.106 0.000 1.077 115 I CB 1.782 39.643 38.000 -0.232 0.000 1.262 115 I HN 0.342 nan 8.210 nan 0.000 0.461 116 D N 2.979 123.340 120.400 -0.065 0.000 2.478 116 D HA 0.534 5.174 4.640 -0.000 0.000 0.240 116 D C -1.464 174.865 176.300 0.050 0.000 1.364 116 D CA -0.119 53.903 54.000 0.036 0.000 0.987 116 D CB 1.798 42.653 40.800 0.092 0.000 1.328 116 D HN 0.737 nan 8.370 nan 0.000 0.584 117 V N 0.362 120.335 119.914 0.098 0.000 2.876 117 V HA 1.024 5.144 4.120 -0.000 0.000 0.312 117 V C -0.802 175.465 176.094 0.287 0.000 1.085 117 V CA -1.035 61.333 62.300 0.114 0.000 0.945 117 V CB 1.707 33.531 31.823 0.002 0.000 1.017 117 V HN 0.630 nan 8.190 nan 0.000 0.428 118 A N 4.786 127.724 122.820 0.197 0.000 2.363 118 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 118 A C -0.731 176.968 177.584 0.192 0.000 1.237 118 A CA -0.446 51.706 52.037 0.192 0.000 0.773 118 A CB 0.484 19.502 19.000 0.031 0.000 1.153 118 A HN 0.907 nan 8.150 nan 0.000 0.473 119 I N 3.888 124.627 120.570 0.282 0.000 2.354 119 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 119 I C -2.420 173.842 176.117 0.241 0.000 1.007 119 I CA -2.274 59.178 61.300 0.253 0.000 1.167 119 I CB 2.016 40.202 38.000 0.310 0.000 1.320 119 I HN 0.351 nan 8.210 nan 0.000 0.458 120 P HA 0.199 nan 4.420 nan 0.000 0.266 120 P C -0.709 176.691 177.300 0.165 0.000 1.195 120 P CA 0.033 63.217 63.100 0.140 0.000 0.768 120 P CB 0.828 32.582 31.700 0.091 0.000 0.838 121 A N 2.128 125.067 122.820 0.198 0.000 2.608 121 A HA 0.619 4.939 4.320 -0.000 0.000 0.292 121 A C -1.572 176.139 177.584 0.212 0.000 1.066 121 A CA -0.497 51.673 52.037 0.221 0.000 0.676 121 A CB 1.129 20.367 19.000 0.397 0.000 1.277 121 A HN 0.253 nan 8.150 nan 0.000 0.413 122 V N 1.054 121.069 119.914 0.168 0.000 2.487 122 V HA 0.725 4.845 4.120 -0.000 0.000 0.298 122 V C -0.256 175.920 176.094 0.137 0.000 1.028 122 V CA -0.309 62.078 62.300 0.145 0.000 0.860 122 V CB 1.809 33.681 31.823 0.082 0.000 0.991 122 V HN 0.932 nan 8.190 nan 0.000 0.427 123 T N 3.389 118.031 114.554 0.147 0.000 2.824 123 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 123 T C -0.247 174.441 174.700 -0.020 0.000 0.993 123 T CA -0.512 61.633 62.100 0.076 0.000 0.967 123 T CB 1.583 70.498 68.868 0.078 0.000 0.960 123 T HN 0.860 nan 8.240 nan 0.000 0.441 124 S N 3.304 118.959 115.700 -0.076 0.000 2.536 124 S HA 0.838 5.308 4.470 -0.000 0.000 0.298 124 S C -0.986 173.513 174.600 -0.169 0.000 1.083 124 S CA -0.954 57.174 58.200 -0.121 0.000 0.995 124 S CB 0.905 64.049 63.200 -0.094 0.000 1.058 124 S HN 0.556 nan 8.310 nan 0.000 0.488 125 L N 1.823 122.936 121.223 -0.183 0.000 2.381 125 L HA 0.605 4.945 4.340 -0.000 0.000 0.274 125 L C -0.579 176.216 176.870 -0.126 0.000 0.988 125 L CA -0.898 53.819 54.840 -0.205 0.000 0.824 125 L CB 2.076 43.953 42.059 -0.305 0.000 1.263 125 L HN 0.643 nan 8.230 nan 0.000 0.410 126 K N 3.953 124.306 120.400 -0.079 0.000 2.234 126 K HA 0.656 4.976 4.320 -0.000 0.000 0.277 126 K C -1.274 175.305 176.600 -0.035 0.000 1.038 126 K CA -0.047 56.215 56.287 -0.041 0.000 0.888 126 K CB 0.736 33.231 32.500 -0.007 0.000 1.091 126 K HN 0.483 nan 8.250 nan 0.000 0.467 127 L N 2.919 124.125 121.223 -0.028 0.000 2.334 127 L HA 0.480 4.820 4.340 -0.000 0.000 0.276 127 L C 0.031 176.909 176.870 0.013 0.000 1.014 127 L CA -1.094 53.740 54.840 -0.010 0.000 0.815 127 L CB 1.657 43.708 42.059 -0.014 0.000 1.268 127 L HN 0.723 nan 8.230 nan 0.000 0.428 131 N N 1.266 119.967 118.700 0.002 0.000 2.280 131 N HA 0.168 4.908 4.740 -0.000 0.000 0.192 131 N C -0.413 175.085 175.510 -0.021 0.000 1.109 131 N CA 0.006 53.052 53.050 -0.006 0.000 0.855 131 N CB 0.440 38.931 38.487 0.007 0.000 0.974 131 N HN 0.196 nan 8.380 nan 0.000 0.482 132 R N 0.838 121.330 120.500 -0.012 0.000 3.264 132 R HA -0.171 4.169 4.340 -0.000 0.000 0.251 132 R C -0.497 175.801 176.300 -0.003 0.000 0.971 132 R CA 0.587 56.673 56.100 -0.024 0.000 0.658 132 R CB -2.182 28.054 30.300 -0.107 0.000 1.095 132 R HN 0.435 nan 8.270 nan 0.000 0.443 133 R N -0.769 119.779 120.500 0.080 0.000 2.795 133 R HA 0.518 4.858 4.340 -0.000 0.000 0.275 133 R C -0.288 176.106 176.300 0.158 0.000 0.981 133 R CA -1.042 55.150 56.100 0.153 0.000 0.917 133 R CB 2.302 32.672 30.300 0.117 0.000 1.202 133 R HN -0.075 nan 8.270 nan 0.000 0.469 134 V N 2.416 122.447 119.914 0.195 0.000 2.368 134 V HA 0.036 4.156 4.120 -0.000 0.000 0.266 134 V C 1.512 177.705 176.094 0.164 0.000 1.045 134 V CA 0.148 62.490 62.300 0.071 0.000 0.899 134 V CB 1.014 32.757 31.823 -0.134 0.000 1.006 134 V HN 1.028 nan 8.190 nan 0.000 0.470 135 T N 1.231 115.840 114.554 0.092 0.000 2.978 135 T HA 0.082 4.432 4.350 -0.000 0.000 0.262 135 T C 0.514 175.269 174.700 0.092 0.000 1.063 135 T CA 0.492 62.648 62.100 0.093 0.000 1.140 135 T CB 0.316 69.220 68.868 0.061 0.000 0.886 135 T HN 0.608 nan 8.240 nan 0.000 0.470 136 E N 0.029 120.273 120.200 0.074 0.000 2.307 136 E HA 0.272 4.622 4.350 -0.000 0.000 0.280 136 E C -1.830 174.817 176.600 0.080 0.000 0.900 136 E CA -0.726 55.728 56.400 0.090 0.000 0.790 136 E CB 1.400 31.148 29.700 0.080 0.000 1.261 136 E HN 0.596 nan 8.360 nan 0.000 0.405 137 H N 3.911 122.957 119.070 -0.039 0.000 2.541 137 H HA 0.524 5.080 4.556 -0.000 0.000 0.316 137 H C -1.375 173.816 175.328 -0.229 0.000 1.043 137 H CA -0.820 55.133 56.048 -0.158 0.000 1.232 137 H CB 1.061 30.716 29.762 -0.177 0.000 1.406 137 H HN 0.159 nan 8.280 nan 0.000 0.469 138 V N 5.602 125.585 119.914 0.115 0.000 2.448 138 V HA 0.169 4.289 4.120 -0.000 0.000 0.295 138 V C -0.487 175.643 176.094 0.061 0.000 1.025 138 V CA -0.770 61.552 62.300 0.036 0.000 0.859 138 V CB 1.606 33.416 31.823 -0.022 0.000 0.988 138 V HN 0.850 nan 8.190 nan 0.000 0.431 139 D N 4.151 124.559 120.400 0.014 0.000 2.192 139 D HA 0.608 5.248 4.640 -0.000 0.000 0.246 139 D C -0.602 175.713 176.300 0.026 0.000 1.042 139 D CA -0.114 53.923 54.000 0.062 0.000 0.847 139 D CB 2.214 43.073 40.800 0.098 0.000 1.186 139 D HN 0.342 nan 8.370 nan 0.000 0.461 140 L N 3.624 124.871 121.223 0.040 0.000 2.366 140 L HA 0.393 4.733 4.340 -0.000 0.000 0.266 140 L C -0.700 176.182 176.870 0.020 0.000 1.010 140 L CA -0.639 54.214 54.840 0.021 0.000 0.879 140 L CB 0.968 43.036 42.059 0.016 0.000 1.228 140 L HN 0.142 nan 8.230 nan 0.000 0.439 141 I N 1.649 122.180 120.570 -0.065 0.000 2.392 141 I HA 0.173 4.343 4.170 -0.000 0.000 0.295 141 I C 0.259 176.198 176.117 -0.296 0.000 0.985 141 I CA -0.308 60.847 61.300 -0.242 0.000 1.221 141 I CB 1.783 39.390 38.000 -0.655 0.000 1.366 141 I HN 0.452 nan 8.210 nan 0.000 0.467 142 D N 5.488 125.796 120.400 -0.153 0.000 2.558 142 D HA 0.043 4.683 4.640 -0.000 0.000 0.221 142 D C 0.846 177.118 176.300 -0.046 0.000 1.143 142 D CA -0.077 53.894 54.000 -0.048 0.000 1.010 142 D CB 0.077 40.895 40.800 0.030 0.000 1.068 142 D HN 0.276 nan 8.370 nan 0.000 0.511 143 Y N 0.972 121.327 120.300 0.092 0.000 2.274 143 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 143 Y C 2.331 178.273 175.900 0.069 0.000 1.145 143 Y CA 0.955 59.102 58.100 0.080 0.000 1.203 143 Y CB -0.326 38.171 38.460 0.062 0.000 0.984 143 Y HN 0.342 nan 8.280 nan 0.000 0.533 144 Q N 0.326 120.246 119.800 0.200 0.000 2.084 144 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 144 Q C 0.969 177.033 176.000 0.107 0.000 0.978 144 Q CA 1.398 57.280 55.803 0.132 0.000 0.844 144 Q CB -0.527 28.271 28.738 0.099 0.000 0.898 144 Q HN 0.294 nan 8.270 nan 0.000 0.426 148 D N 1.964 122.404 120.400 0.067 0.000 2.123 148 D HA -0.080 4.560 4.640 -0.000 0.000 0.196 148 D C 1.880 178.206 176.300 0.043 0.000 0.992 148 D CA 1.452 55.483 54.000 0.050 0.000 0.833 148 D CB -0.288 40.541 40.800 0.048 0.000 0.954 148 D HN 0.580 nan 8.370 nan 0.000 0.455 149 Q N -0.156 119.673 119.800 0.048 0.000 2.079 149 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 149 Q C 2.453 178.468 176.000 0.026 0.000 0.974 149 Q CA 0.605 56.430 55.803 0.036 0.000 0.840 149 Q CB -0.029 28.733 28.738 0.040 0.000 0.898 149 Q HN 0.289 nan 8.270 nan 0.000 0.430 150 L N 0.332 121.575 121.223 0.033 0.000 2.201 150 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 150 L C 1.287 178.173 176.870 0.026 0.000 1.105 150 L CA -0.062 54.794 54.840 0.026 0.000 0.775 150 L CB -0.477 41.614 42.059 0.053 0.000 0.913 150 L HN 0.119 nan 8.230 nan 0.000 0.440 153 Q N 0.000 119.805 119.800 0.009 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 153 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481