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 2ozb_1_A DATA FIRST_RESID 3 DATA SEQUENCE EADVNPKAYP LADAHLTKKL LDLVQQSCNY KQLRKGANEA TKTLNRGISE DATA SEQUENCE FIVMAADAEP LEIILHLPLL CEDKNVPYVF VRSKQALGRA CGVSRPVIAC DATA SEQUENCE SVTIKEGSQL KQQIQSIQQS IERLLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.602 176.600 0.002 0.000 1.382 3 E CA 0.000 56.401 56.400 0.002 0.000 0.976 3 E CB 0.000 29.701 29.700 0.002 0.000 0.812 4 A N 1.528 124.350 122.820 0.003 0.000 1.937 4 A HA 0.153 4.475 4.320 0.004 0.000 0.198 4 A C 0.391 177.975 177.584 -0.000 0.000 1.635 4 A CA 0.500 52.538 52.037 0.001 0.000 1.111 4 A CB -0.138 18.864 19.000 0.003 0.000 1.165 4 A HN 0.573 nan 8.150 nan 0.000 0.460 5 D N 0.284 120.684 120.400 0.001 0.000 2.824 5 D HA -0.012 4.630 4.640 0.004 0.000 0.097 5 D C -0.350 175.946 176.300 -0.006 0.000 0.905 5 D CA 1.087 55.086 54.000 -0.001 0.000 0.421 5 D CB 0.086 40.887 40.800 0.001 0.000 0.878 5 D HN 0.371 nan 8.370 nan 0.000 0.363 6 V N 1.982 121.889 119.914 -0.011 0.000 2.932 6 V HA 0.186 4.308 4.120 0.004 0.000 0.307 6 V C 0.088 176.164 176.094 -0.029 0.000 1.147 6 V CA -1.152 61.139 62.300 -0.016 0.000 0.951 6 V CB 1.916 33.730 31.823 -0.015 0.000 1.031 6 V HN 0.759 nan 8.190 nan 0.000 0.426 7 N N 4.721 123.396 118.700 -0.041 0.000 2.411 7 N HA 0.078 4.820 4.740 0.004 0.000 0.265 7 N C -1.734 173.729 175.510 -0.077 0.000 1.266 7 N CA -0.788 52.229 53.050 -0.055 0.000 0.889 7 N CB 1.788 40.237 38.487 -0.064 0.000 1.069 7 N HN 0.355 nan 8.380 nan 0.000 0.476 8 P HA -0.054 nan 4.420 nan 0.000 0.225 8 P C 0.772 178.036 177.300 -0.061 0.000 1.148 8 P CA 1.071 64.143 63.100 -0.047 0.000 0.779 8 P CB 0.363 32.041 31.700 -0.038 0.000 0.780 9 K N -0.319 120.029 120.400 -0.088 0.000 2.418 9 K HA 0.179 4.501 4.320 0.004 0.000 0.195 9 K C 0.819 177.280 176.600 -0.231 0.000 1.035 9 K CA 0.029 56.263 56.287 -0.088 0.000 1.003 9 K CB -0.178 32.289 32.500 -0.054 0.000 0.793 9 K HN -0.058 nan 8.250 nan 0.000 0.494 10 A N 1.301 123.862 122.820 -0.431 0.000 3.063 10 A HA 0.044 4.367 4.320 0.004 0.000 0.263 10 A C -1.085 176.056 177.584 -0.739 0.000 1.736 10 A CA -0.110 51.227 52.037 -1.166 0.000 1.408 10 A CB -0.727 17.756 19.000 -0.862 0.000 1.108 10 A HN 0.339 nan 8.150 nan 0.000 0.621 11 Y N 2.785 122.823 120.300 -0.438 0.000 2.364 11 Y HA 0.593 5.145 4.550 0.004 0.000 0.340 11 Y C -2.544 173.547 175.900 0.319 0.000 0.975 11 Y CA -2.466 55.623 58.100 -0.019 0.000 1.089 11 Y CB 2.036 40.499 38.460 0.005 0.000 1.192 11 Y HN 0.350 nan 8.280 nan 0.000 0.454 12 P HA 0.247 nan 4.420 nan 0.000 0.284 12 P C -1.596 175.638 177.300 -0.110 0.000 1.258 12 P CA -0.474 62.188 63.100 -0.730 0.000 0.824 12 P CB 2.215 33.420 31.700 -0.824 0.000 1.038 13 L N 2.181 123.349 121.223 -0.092 0.000 2.296 13 L HA 0.651 4.993 4.340 0.004 0.000 0.286 13 L C -0.190 176.671 176.870 -0.015 0.000 1.023 13 L CA -0.791 54.059 54.840 0.018 0.000 0.812 13 L CB 1.008 43.073 42.059 0.011 0.000 1.223 13 L HN 0.483 nan 8.230 nan 0.000 0.421 14 A N 3.336 126.162 122.820 0.009 0.000 2.388 14 A HA 0.465 4.787 4.320 0.004 0.000 0.257 14 A C -0.290 177.283 177.584 -0.019 0.000 1.095 14 A CA -0.364 51.663 52.037 -0.016 0.000 0.791 14 A CB -0.089 18.906 19.000 -0.008 0.000 1.029 14 A HN 0.830 nan 8.150 nan 0.000 0.489 15 D N 1.416 121.793 120.400 -0.039 0.000 2.414 15 D HA 0.369 5.011 4.640 0.004 0.000 0.259 15 D C 1.200 177.456 176.300 -0.074 0.000 1.269 15 D CA 0.158 54.117 54.000 -0.068 0.000 1.028 15 D CB 0.312 41.052 40.800 -0.100 0.000 1.093 15 D HN 0.423 nan 8.370 nan 0.000 0.545 16 A N -0.462 122.275 122.820 -0.139 0.000 1.908 16 A HA -0.239 4.083 4.320 0.004 0.000 0.218 16 A C 2.062 179.631 177.584 -0.025 0.000 1.181 16 A CA 1.875 53.847 52.037 -0.108 0.000 0.627 16 A CB -1.372 17.531 19.000 -0.162 0.000 0.818 16 A HN 0.754 nan 8.150 nan 0.000 0.445 17 H N -1.716 117.349 119.070 -0.008 0.000 2.357 17 H HA -0.037 4.521 4.556 0.003 0.000 0.301 17 H C 2.021 177.337 175.328 -0.020 0.000 1.082 17 H CA 1.050 57.090 56.048 -0.013 0.000 1.342 17 H CB -0.027 29.725 29.762 -0.016 0.000 1.389 17 H HN 0.417 nan 8.280 nan 0.000 0.511 18 L N 0.594 121.865 121.223 0.079 0.000 2.072 18 L HA -0.108 4.234 4.340 0.004 0.000 0.205 18 L C 2.109 178.986 176.870 0.012 0.000 1.079 18 L CA 1.630 56.483 54.840 0.021 0.000 0.752 18 L CB -0.699 41.351 42.059 -0.015 0.000 0.906 18 L HN 0.113 nan 8.230 nan 0.000 0.436 19 T N -0.247 114.317 114.554 0.016 0.000 2.665 19 T HA -0.297 4.055 4.350 0.004 0.000 0.268 19 T C 1.903 176.621 174.700 0.031 0.000 1.035 19 T CA 2.032 64.145 62.100 0.022 0.000 1.151 19 T CB -0.239 68.642 68.868 0.021 0.000 0.862 19 T HN 0.324 nan 8.240 nan 0.000 0.438 20 K N 0.780 121.205 120.400 0.042 0.000 2.032 20 K HA -0.137 4.185 4.320 0.004 0.000 0.209 20 K C 2.315 178.934 176.600 0.031 0.000 1.048 20 K CA 1.422 57.735 56.287 0.043 0.000 0.927 20 K CB -0.032 32.503 32.500 0.058 0.000 0.712 20 K HN 0.199 nan 8.250 nan 0.000 0.441 21 K N 0.179 120.593 120.400 0.022 0.000 2.009 21 K HA -0.146 4.176 4.320 0.004 0.000 0.210 21 K C 2.018 178.622 176.600 0.006 0.000 1.049 21 K CA 1.281 57.569 56.287 0.003 0.000 0.929 21 K CB -0.167 32.322 32.500 -0.018 0.000 0.714 21 K HN 0.028 nan 8.250 nan 0.000 0.440 22 L N 1.093 122.318 121.223 0.004 0.000 1.990 22 L HA -0.196 4.147 4.340 0.004 0.000 0.213 22 L C 2.134 179.045 176.870 0.068 0.000 1.072 22 L CA 1.704 56.562 54.840 0.029 0.000 0.755 22 L CB -0.984 41.093 42.059 0.030 0.000 0.889 22 L HN 0.240 nan 8.230 nan 0.000 0.432 23 L N -1.038 120.216 121.223 0.052 0.000 2.093 23 L HA -0.210 4.132 4.340 0.004 0.000 0.208 23 L C 2.210 179.112 176.870 0.053 0.000 1.085 23 L CA 0.903 55.775 54.840 0.053 0.000 0.755 23 L CB -0.634 41.450 42.059 0.042 0.000 0.904 23 L HN 0.239 nan 8.230 nan 0.000 0.435 24 D N 0.147 120.575 120.400 0.046 0.000 2.117 24 D HA -0.183 4.459 4.640 0.004 0.000 0.197 24 D C 2.038 178.374 176.300 0.059 0.000 0.987 24 D CA 1.141 55.168 54.000 0.045 0.000 0.829 24 D CB -0.103 40.716 40.800 0.032 0.000 0.961 24 D HN 0.124 nan 8.370 nan 0.000 0.460 25 L N 0.359 121.623 121.223 0.070 0.000 2.109 25 L HA -0.037 4.306 4.340 0.004 0.000 0.207 25 L C 2.101 179.045 176.870 0.124 0.000 1.086 25 L CA 1.057 55.955 54.840 0.097 0.000 0.760 25 L CB -0.405 41.724 42.059 0.115 0.000 0.910 25 L HN -0.140 nan 8.230 nan 0.000 0.437 26 V N -0.285 119.703 119.914 0.123 0.000 2.407 26 V HA -0.336 3.787 4.120 0.004 0.000 0.248 26 V C 2.599 178.732 176.094 0.065 0.000 1.055 26 V CA 2.000 64.353 62.300 0.088 0.000 1.049 26 V CB -0.560 31.307 31.823 0.074 0.000 0.662 26 V HN 0.625 nan 8.190 nan 0.000 0.455 27 Q N -0.846 118.994 119.800 0.066 0.000 2.084 27 Q HA -0.236 4.106 4.340 0.004 0.000 0.202 27 Q C 2.422 178.474 176.000 0.087 0.000 0.978 27 Q CA 1.560 57.399 55.803 0.061 0.000 0.844 27 Q CB -0.035 28.735 28.738 0.052 0.000 0.898 27 Q HN 0.576 nan 8.270 nan 0.000 0.426 28 Q N -0.102 119.764 119.800 0.111 0.000 2.050 28 Q HA -0.121 4.221 4.340 0.004 0.000 0.202 28 Q C 2.261 178.396 176.000 0.225 0.000 0.980 28 Q CA 1.632 57.546 55.803 0.185 0.000 0.840 28 Q CB -0.456 28.359 28.738 0.128 0.000 0.898 28 Q HN 0.299 nan 8.270 nan 0.000 0.424 29 S N 0.622 116.399 115.700 0.128 0.000 2.387 29 S HA -0.184 4.288 4.470 0.004 0.000 0.230 29 S C 2.081 176.739 174.600 0.096 0.000 1.035 29 S CA 1.201 59.459 58.200 0.097 0.000 1.014 29 S CB -0.540 62.677 63.200 0.028 0.000 0.836 29 S HN 0.544 nan 8.310 nan 0.000 0.466 30 C N 2.365 121.709 119.300 0.074 0.000 2.462 30 C HA -0.059 4.404 4.460 0.004 0.000 0.278 30 C C 2.332 177.349 174.990 0.044 0.000 1.253 30 C CA 0.963 60.008 59.018 0.044 0.000 1.713 30 C CB -1.834 25.924 27.740 0.030 0.000 2.049 30 C HN 0.638 nan 8.230 nan 0.000 0.477 31 N N -1.265 117.470 118.700 0.058 0.000 2.192 31 N HA -0.174 4.568 4.740 0.004 0.000 0.188 31 N C 0.662 176.100 175.510 -0.120 0.000 1.013 31 N CA 1.590 54.622 53.050 -0.029 0.000 0.863 31 N CB -0.259 38.208 38.487 -0.033 0.000 0.990 31 N HN 0.647 nan 8.380 nan 0.000 0.430 32 Y N 0.695 120.994 120.300 -0.001 0.000 2.532 32 Y HA 0.186 4.738 4.550 0.003 0.000 0.283 32 Y C 0.070 175.966 175.900 -0.007 0.000 1.181 32 Y CA -0.039 58.060 58.100 -0.002 0.000 1.256 32 Y CB 0.360 38.822 38.460 0.003 0.000 1.112 32 Y HN -0.180 nan 8.280 nan 0.000 0.521 33 K N 0.250 120.696 120.400 0.077 0.000 3.071 33 K HA -0.277 4.046 4.320 0.004 0.000 0.265 33 K C -0.288 176.336 176.600 0.040 0.000 1.060 33 K CA 0.703 57.014 56.287 0.040 0.000 0.767 33 K CB -2.035 30.479 32.500 0.022 0.000 1.241 33 K HN 0.591 nan 8.250 nan 0.000 0.486 34 Q N -0.099 119.729 119.800 0.046 0.000 2.182 34 Q HA 0.260 4.603 4.340 0.004 0.000 0.270 34 Q C -0.513 175.467 176.000 -0.033 0.000 0.861 34 Q CA -0.345 55.463 55.803 0.008 0.000 1.098 34 Q CB 0.533 29.280 28.738 0.014 0.000 1.188 34 Q HN 0.169 nan 8.270 nan 0.000 0.464 35 L N 0.584 121.791 121.223 -0.028 0.000 2.410 35 L HA 0.512 4.855 4.340 0.004 0.000 0.270 35 L C -1.431 175.411 176.870 -0.047 0.000 0.983 35 L CA -0.462 54.347 54.840 -0.052 0.000 0.822 35 L CB 1.454 43.493 42.059 -0.033 0.000 1.285 35 L HN -0.086 nan 8.230 nan 0.000 0.409 36 R N 4.051 124.512 120.500 -0.065 0.000 2.387 36 R HA 0.489 4.831 4.340 0.004 0.000 0.314 36 R C -1.039 175.232 176.300 -0.049 0.000 0.958 36 R CA -0.679 55.391 56.100 -0.050 0.000 0.846 36 R CB 1.531 31.799 30.300 -0.054 0.000 1.147 36 R HN 0.566 nan 8.270 nan 0.000 0.447 37 K N 1.016 121.398 120.400 -0.031 0.000 2.307 37 K HA 0.653 4.975 4.320 0.004 0.000 0.263 37 K C -0.148 176.442 176.600 -0.017 0.000 0.973 37 K CA -0.507 55.766 56.287 -0.024 0.000 0.846 37 K CB 2.029 34.520 32.500 -0.015 0.000 1.100 37 K HN 0.821 nan 8.250 nan 0.000 0.438 38 G N 1.130 109.920 108.800 -0.016 0.000 2.697 38 G HA2 0.092 4.054 3.960 0.004 0.000 0.684 38 G HA3 0.092 4.054 3.960 0.004 0.000 0.684 38 G C 0.335 175.233 174.900 -0.003 0.000 1.274 38 G CA -0.481 44.617 45.100 -0.004 0.000 0.806 38 G HN 0.519 nan 8.290 nan 0.000 0.644 39 A N 1.500 124.329 122.820 0.015 0.000 1.908 39 A HA -0.086 4.236 4.320 0.004 0.000 0.218 39 A C 2.319 179.942 177.584 0.064 0.000 1.181 39 A CA 2.377 54.437 52.037 0.039 0.000 0.627 39 A CB -0.422 18.630 19.000 0.088 0.000 0.818 39 A HN 0.768 nan 8.150 nan 0.000 0.445 40 N N -0.110 118.621 118.700 0.050 0.000 2.069 40 N HA -0.167 4.575 4.740 0.004 0.000 0.191 40 N C 1.714 177.239 175.510 0.026 0.000 1.031 40 N CA 1.770 54.845 53.050 0.042 0.000 0.852 40 N CB -0.418 38.081 38.487 0.020 0.000 1.018 40 N HN 0.675 nan 8.380 nan 0.000 0.423 41 E N 0.635 120.840 120.200 0.008 0.000 2.106 41 E HA -0.028 4.324 4.350 0.004 0.000 0.192 41 E C 2.006 178.597 176.600 -0.015 0.000 0.984 41 E CA 0.733 57.130 56.400 -0.005 0.000 0.806 41 E CB -0.055 29.638 29.700 -0.013 0.000 0.750 41 E HN 0.326 nan 8.360 nan 0.000 0.458 42 A N 1.001 123.807 122.820 -0.023 0.000 1.892 42 A HA -0.249 4.073 4.320 0.004 0.000 0.218 42 A C 2.385 179.949 177.584 -0.033 0.000 1.188 42 A CA 2.210 54.219 52.037 -0.046 0.000 0.631 42 A CB -1.107 17.852 19.000 -0.067 0.000 0.822 42 A HN 0.212 nan 8.150 nan 0.000 0.447 43 T N -0.047 114.511 114.554 0.008 0.000 2.684 43 T HA -0.180 4.172 4.350 0.004 0.000 0.267 43 T C 1.937 176.647 174.700 0.017 0.000 1.036 43 T CA 1.948 64.073 62.100 0.041 0.000 1.148 43 T CB -0.259 68.697 68.868 0.146 0.000 0.863 43 T HN 0.565 nan 8.240 nan 0.000 0.436 44 K N 0.836 121.242 120.400 0.011 0.000 2.103 44 K HA -0.110 4.212 4.320 0.004 0.000 0.207 44 K C 2.734 179.328 176.600 -0.009 0.000 1.048 44 K CA 1.714 58.002 56.287 0.002 0.000 0.930 44 K CB -0.427 32.072 32.500 -0.001 0.000 0.716 44 K HN 0.579 nan 8.250 nan 0.000 0.444 45 T N -0.414 114.128 114.554 -0.021 0.000 2.777 45 T HA -0.091 4.261 4.350 0.004 0.000 0.266 45 T C 1.904 176.589 174.700 -0.025 0.000 1.040 45 T CA 0.906 62.988 62.100 -0.030 0.000 1.141 45 T CB -0.439 68.399 68.868 -0.050 0.000 0.868 45 T HN 0.049 nan 8.240 nan 0.000 0.444 46 L N 1.380 122.587 121.223 -0.027 0.000 1.994 46 L HA -0.094 4.248 4.340 0.004 0.000 0.208 46 L C 2.942 179.807 176.870 -0.008 0.000 1.071 46 L CA 1.508 56.335 54.840 -0.021 0.000 0.745 46 L CB -0.807 41.232 42.059 -0.033 0.000 0.892 46 L HN 0.242 nan 8.230 nan 0.000 0.431 47 N N 0.308 119.007 118.700 -0.002 0.000 2.258 47 N HA -0.181 4.561 4.740 0.004 0.000 0.187 47 N C 1.804 177.314 175.510 0.001 0.000 1.012 47 N CA 1.291 54.343 53.050 0.003 0.000 0.870 47 N CB -0.201 38.291 38.487 0.008 0.000 0.977 47 N HN 0.351 nan 8.380 nan 0.000 0.434 48 R N -0.689 119.809 120.500 -0.003 0.000 2.312 48 R HA 0.169 4.511 4.340 0.004 0.000 0.205 48 R C 0.764 177.062 176.300 -0.004 0.000 0.904 48 R CA 0.416 56.514 56.100 -0.003 0.000 1.052 48 R CB 0.364 30.660 30.300 -0.006 0.000 1.014 48 R HN 0.137 nan 8.270 nan 0.000 0.503 49 G N 2.290 111.087 108.800 -0.004 0.000 2.246 49 G HA2 -0.234 3.728 3.960 0.004 0.000 0.273 49 G HA3 -0.234 3.728 3.960 0.004 0.000 0.273 49 G C 0.410 175.307 174.900 -0.005 0.000 1.055 49 G CA 0.536 45.635 45.100 -0.002 0.000 0.851 49 G HN 0.523 nan 8.290 nan 0.000 0.500 50 I N -2.571 117.992 120.570 -0.013 0.000 3.856 50 I HA 0.617 4.789 4.170 0.004 0.000 0.330 50 I C 0.419 176.516 176.117 -0.034 0.000 1.546 50 I CA -0.137 61.152 61.300 -0.018 0.000 1.132 50 I CB 0.873 38.862 38.000 -0.019 0.000 1.157 50 I HN 0.127 nan 8.210 nan 0.000 0.440 51 S N 1.141 116.821 115.700 -0.033 0.000 2.462 51 S HA 0.343 4.816 4.470 0.004 0.000 0.294 51 S C 0.974 175.555 174.600 -0.031 0.000 1.144 51 S CA -0.428 57.737 58.200 -0.059 0.000 1.088 51 S CB 1.267 64.431 63.200 -0.059 0.000 1.009 51 S HN 0.320 nan 8.310 nan 0.000 0.484 52 E N 2.873 123.033 120.200 -0.067 0.000 2.086 52 E HA 0.145 4.497 4.350 0.004 0.000 0.190 52 E C -0.108 176.618 176.600 0.211 0.000 0.975 52 E CA 0.845 57.278 56.400 0.055 0.000 0.813 52 E CB 0.137 29.880 29.700 0.071 0.000 0.768 52 E HN 0.727 nan 8.360 nan 0.000 0.457 53 F N -1.761 118.183 119.950 -0.011 0.000 2.799 53 F HA 0.471 5.000 4.527 0.003 0.000 0.316 53 F C -1.354 174.436 175.800 -0.017 0.000 1.155 53 F CA -1.316 56.678 58.000 -0.009 0.000 0.916 53 F CB 0.821 39.808 39.000 -0.022 0.000 1.294 53 F HN -0.380 nan 8.300 nan 0.000 0.447 54 I N 2.893 123.550 120.570 0.145 0.000 2.474 54 I HA 0.616 4.789 4.170 0.004 0.000 0.294 54 I C -0.787 175.377 176.117 0.079 0.000 1.005 54 I CA -1.090 60.220 61.300 0.015 0.000 1.113 54 I CB 1.805 39.799 38.000 -0.009 0.000 1.289 54 I HN 0.583 nan 8.210 nan 0.000 0.436 55 V N 7.019 126.933 119.914 -0.000 0.000 2.495 55 V HA 0.557 4.679 4.120 0.004 0.000 0.298 55 V C 0.066 176.087 176.094 -0.122 0.000 1.031 55 V CA -0.532 61.756 62.300 -0.020 0.000 0.871 55 V CB 1.948 33.806 31.823 0.058 0.000 0.988 55 V HN 0.664 nan 8.190 nan 0.000 0.432 56 M N 2.964 122.412 119.600 -0.254 0.000 2.716 56 M HA 0.818 5.300 4.480 0.004 0.000 0.307 56 M C -0.268 175.986 176.300 -0.076 0.000 1.223 56 M CA -0.642 54.501 55.300 -0.262 0.000 0.871 56 M CB 2.314 34.574 32.600 -0.565 0.000 1.739 56 M HN 0.645 nan 8.290 nan 0.000 0.475 57 A N 0.585 123.444 122.820 0.064 0.000 2.260 57 A HA 0.715 5.038 4.320 0.004 0.000 0.314 57 A C 0.714 178.474 177.584 0.294 0.000 1.257 57 A CA -0.432 51.699 52.037 0.158 0.000 0.871 57 A CB 0.573 19.629 19.000 0.093 0.000 1.166 57 A HN 0.999 nan 8.150 nan 0.000 0.522 58 A N 2.185 125.194 122.820 0.315 0.000 2.070 58 A HA -0.068 4.254 4.320 0.004 0.000 0.220 58 A C 1.074 178.721 177.584 0.105 0.000 1.159 58 A CA 1.724 53.885 52.037 0.206 0.000 0.656 58 A CB -0.295 18.762 19.000 0.094 0.000 0.800 58 A HN 0.808 nan 8.150 nan 0.000 0.453 59 D N -0.353 120.105 120.400 0.098 0.000 2.427 59 D HA 0.396 5.038 4.640 0.004 0.000 0.224 59 D C 0.386 176.726 176.300 0.066 0.000 1.157 59 D CA 0.246 54.285 54.000 0.064 0.000 0.828 59 D CB -0.667 40.162 40.800 0.048 0.000 0.974 59 D HN 0.294 nan 8.370 nan 0.000 0.498 60 A N 0.646 123.520 122.820 0.090 0.000 2.524 60 A HA 0.213 4.535 4.320 0.004 0.000 0.250 60 A C 0.134 177.756 177.584 0.063 0.000 1.078 60 A CA 0.069 52.154 52.037 0.080 0.000 0.761 60 A CB 0.076 19.139 19.000 0.105 0.000 1.012 60 A HN 0.251 nan 8.150 nan 0.000 0.500 61 E N 3.168 123.396 120.200 0.048 0.000 2.191 61 E HA 0.417 4.769 4.350 0.004 0.000 0.263 61 E C -2.364 174.256 176.600 0.034 0.000 0.881 61 E CA -1.675 54.748 56.400 0.037 0.000 0.757 61 E CB 1.593 31.310 29.700 0.028 0.000 1.147 61 E HN 0.647 nan 8.360 nan 0.000 0.414 62 P HA 0.109 nan 4.420 nan 0.000 0.277 62 P C 0.633 177.963 177.300 0.051 0.000 1.240 62 P CA -0.530 62.591 63.100 0.035 0.000 0.798 62 P CB 1.241 32.958 31.700 0.028 0.000 0.979 63 L N 1.214 122.468 121.223 0.052 0.000 2.261 63 L HA -0.169 4.173 4.340 0.004 0.000 0.216 63 L C 1.863 178.791 176.870 0.096 0.000 1.114 63 L CA 1.594 56.480 54.840 0.076 0.000 0.777 63 L CB -0.208 41.880 42.059 0.048 0.000 0.910 63 L HN 0.468 nan 8.230 nan 0.000 0.440 64 E N 0.470 120.714 120.200 0.073 0.000 2.418 64 E HA -0.225 4.127 4.350 0.004 0.000 0.197 64 E C 1.934 178.596 176.600 0.103 0.000 1.026 64 E CA 1.073 57.523 56.400 0.082 0.000 0.862 64 E CB -0.625 29.108 29.700 0.055 0.000 0.799 64 E HN 0.772 nan 8.360 nan 0.000 0.518 65 I N -0.750 119.876 120.570 0.093 0.000 3.083 65 I HA -0.042 4.130 4.170 0.004 0.000 0.273 65 I C 1.858 178.084 176.117 0.182 0.000 1.297 65 I CA 0.969 62.327 61.300 0.098 0.000 1.452 65 I CB -0.459 37.581 38.000 0.067 0.000 1.078 65 I HN 0.035 nan 8.210 nan 0.000 0.484 66 I N -2.817 117.871 120.570 0.197 0.000 4.442 66 I HA 0.214 4.386 4.170 0.004 0.000 0.331 66 I C 1.419 177.598 176.117 0.103 0.000 1.364 66 I CA -0.260 61.146 61.300 0.176 0.000 1.207 66 I CB 0.005 38.058 38.000 0.088 0.000 1.298 66 I HN 0.009 nan 8.210 nan 0.000 0.463 67 L N 2.739 124.064 121.223 0.171 0.000 2.551 67 L HA -0.081 4.261 4.340 0.004 0.000 0.228 67 L C 2.760 179.673 176.870 0.071 0.000 1.153 67 L CA 0.794 55.708 54.840 0.124 0.000 0.851 67 L CB -0.891 41.241 42.059 0.122 0.000 0.959 67 L HN 0.558 nan 8.230 nan 0.000 0.451 68 H N -0.431 118.637 119.070 -0.003 0.000 2.462 68 H HA -0.076 4.482 4.556 0.003 0.000 0.292 68 H C 2.057 177.347 175.328 -0.064 0.000 1.049 68 H CA 0.703 56.736 56.048 -0.026 0.000 1.334 68 H CB -0.497 29.254 29.762 -0.018 0.000 1.404 68 H HN 0.330 nan 8.280 nan 0.000 0.544 69 L N 0.783 121.587 121.223 -0.698 0.000 2.012 69 L HA -0.099 4.244 4.340 0.004 0.000 0.210 69 L C -0.207 176.402 176.870 -0.436 0.000 1.073 69 L CA 1.526 56.031 54.840 -0.557 0.000 0.748 69 L CB -1.625 40.126 42.059 -0.513 0.000 0.891 69 L HN 0.319 nan 8.230 nan 0.000 0.431 70 P HA -0.175 nan 4.420 nan 0.000 0.215 70 P C 1.976 179.025 177.300 -0.420 0.000 1.153 70 P CA 1.363 63.966 63.100 -0.828 0.000 0.853 70 P CB 0.045 31.407 31.700 -0.564 0.000 0.788 71 L N -1.562 119.540 121.223 -0.202 0.000 2.042 71 L HA -0.189 4.153 4.340 0.004 0.000 0.210 71 L C 2.544 179.369 176.870 -0.075 0.000 1.076 71 L CA 1.393 56.183 54.840 -0.084 0.000 0.749 71 L CB -0.963 41.084 42.059 -0.019 0.000 0.893 71 L HN -0.018 nan 8.230 nan 0.000 0.432 72 L N -1.050 120.113 121.223 -0.100 0.000 2.017 72 L HA -0.273 4.069 4.340 0.004 0.000 0.208 72 L C 2.748 179.580 176.870 -0.062 0.000 1.073 72 L CA 1.286 56.087 54.840 -0.065 0.000 0.745 72 L CB -0.322 41.696 42.059 -0.069 0.000 0.894 72 L HN 0.426 nan 8.230 nan 0.000 0.432 73 C N -0.503 118.728 119.300 -0.114 0.000 2.413 73 C HA -0.149 4.314 4.460 0.004 0.000 0.277 73 C C 2.678 177.689 174.990 0.035 0.000 1.265 73 C CA 0.464 59.458 59.018 -0.040 0.000 1.752 73 C CB -0.789 26.910 27.740 -0.067 0.000 1.998 73 C HN 0.502 nan 8.230 nan 0.000 0.489 74 E N 0.778 120.987 120.200 0.015 0.000 2.077 74 E HA -0.164 4.188 4.350 0.004 0.000 0.193 74 E C 1.771 178.400 176.600 0.048 0.000 0.989 74 E CA 1.053 57.496 56.400 0.071 0.000 0.800 74 E CB -0.605 29.134 29.700 0.066 0.000 0.746 74 E HN 0.608 nan 8.360 nan 0.000 0.452 75 D N 0.511 120.925 120.400 0.022 0.000 2.149 75 D HA -0.157 4.486 4.640 0.004 0.000 0.194 75 D C 1.284 177.599 176.300 0.024 0.000 1.001 75 D CA 1.139 55.151 54.000 0.020 0.000 0.849 75 D CB 0.199 41.005 40.800 0.010 0.000 0.939 75 D HN 0.032 nan 8.370 nan 0.000 0.449 76 K N 0.440 120.855 120.400 0.025 0.000 2.372 76 K HA 0.023 4.345 4.320 0.004 0.000 0.200 76 K C 0.217 176.840 176.600 0.038 0.000 1.022 76 K CA -0.358 55.945 56.287 0.026 0.000 1.125 76 K CB 0.035 32.545 32.500 0.017 0.000 0.855 76 K HN -0.032 nan 8.250 nan 0.000 0.524 77 N N 1.118 119.849 118.700 0.051 0.000 2.688 77 N HA -0.170 4.572 4.740 0.004 0.000 0.258 77 N C -1.492 174.061 175.510 0.072 0.000 1.016 77 N CA 0.318 53.405 53.050 0.062 0.000 0.747 77 N CB -1.141 37.373 38.487 0.045 0.000 0.895 77 N HN -0.093 nan 8.380 nan 0.000 0.543 78 V N 1.655 121.628 119.914 0.099 0.000 2.487 78 V HA 0.522 4.644 4.120 0.004 0.000 0.298 78 V C -1.988 174.216 176.094 0.184 0.000 1.028 78 V CA -1.501 60.867 62.300 0.114 0.000 0.860 78 V CB 2.122 33.995 31.823 0.084 0.000 0.991 78 V HN 0.139 nan 8.190 nan 0.000 0.427 79 P HA 0.295 nan 4.420 nan 0.000 0.271 79 P C -1.486 175.926 177.300 0.187 0.000 1.216 79 P CA 0.124 63.281 63.100 0.095 0.000 0.771 79 P CB 0.141 31.860 31.700 0.031 0.000 0.864 80 Y N 0.944 121.248 120.300 0.006 0.000 2.534 80 Y HA 0.774 5.325 4.550 0.003 0.000 0.345 80 Y C -1.091 174.765 175.900 -0.074 0.000 1.031 80 Y CA -1.595 56.482 58.100 -0.038 0.000 1.022 80 Y CB 0.982 39.389 38.460 -0.089 0.000 1.292 80 Y HN 0.253 nan 8.280 nan 0.000 0.459 81 V N -0.374 119.507 119.914 -0.055 0.000 3.159 81 V HA 0.637 4.759 4.120 0.004 0.000 0.308 81 V C -1.343 174.662 176.094 -0.149 0.000 1.190 81 V CA -1.404 60.842 62.300 -0.090 0.000 1.037 81 V CB 2.121 33.900 31.823 -0.073 0.000 1.060 81 V HN 0.763 nan 8.190 nan 0.000 0.437 82 F N 1.084 121.039 119.950 0.009 0.000 2.450 82 F HA 0.818 5.346 4.527 0.003 0.000 0.332 82 F C 0.325 176.130 175.800 0.009 0.000 1.093 82 F CA -0.685 57.333 58.000 0.029 0.000 1.003 82 F CB 2.154 41.175 39.000 0.035 0.000 1.151 82 F HN 0.608 nan 8.300 nan 0.000 0.474 83 V N 0.712 120.738 119.914 0.186 0.000 2.919 83 V HA 0.563 4.685 4.120 0.004 0.000 0.316 83 V C 0.698 176.871 176.094 0.130 0.000 1.077 83 V CA -1.052 61.320 62.300 0.120 0.000 0.977 83 V CB 1.917 33.783 31.823 0.072 0.000 1.039 83 V HN 0.809 nan 8.190 nan 0.000 0.441 84 R N 0.862 121.412 120.500 0.084 0.000 2.092 84 R HA 0.055 4.397 4.340 0.004 0.000 0.231 84 R C 0.992 177.333 176.300 0.068 0.000 1.119 84 R CA 1.518 57.660 56.100 0.070 0.000 0.970 84 R CB -0.083 30.241 30.300 0.041 0.000 0.864 84 R HN 0.764 nan 8.270 nan 0.000 0.440 85 S N 0.554 116.290 115.700 0.060 0.000 2.596 85 S HA 0.166 4.638 4.470 0.004 0.000 0.318 85 S C 0.719 175.348 174.600 0.048 0.000 1.097 85 S CA -0.943 57.286 58.200 0.049 0.000 1.080 85 S CB 1.282 64.504 63.200 0.036 0.000 0.991 85 S HN 0.273 nan 8.310 nan 0.000 0.471 86 K N 3.604 124.033 120.400 0.049 0.000 2.211 86 K HA -0.139 4.183 4.320 0.004 0.000 0.203 86 K C 1.708 178.327 176.600 0.032 0.000 1.050 86 K CA 1.140 57.452 56.287 0.042 0.000 0.945 86 K CB -0.192 32.334 32.500 0.043 0.000 0.732 86 K HN 0.569 nan 8.250 nan 0.000 0.451 87 Q N 1.265 121.082 119.800 0.029 0.000 2.050 87 Q HA -0.087 4.255 4.340 0.004 0.000 0.202 87 Q C 2.175 178.190 176.000 0.024 0.000 0.980 87 Q CA 2.006 57.823 55.803 0.024 0.000 0.840 87 Q CB -0.271 28.480 28.738 0.022 0.000 0.898 87 Q HN 0.470 nan 8.270 nan 0.000 0.424 88 A N 0.038 122.874 122.820 0.027 0.000 1.902 88 A HA -0.152 4.170 4.320 0.004 0.000 0.217 88 A C 1.968 179.569 177.584 0.028 0.000 1.181 88 A CA 1.364 53.417 52.037 0.027 0.000 0.623 88 A CB -0.841 18.177 19.000 0.029 0.000 0.818 88 A HN 0.465 nan 8.150 nan 0.000 0.443 89 L N 0.199 121.439 121.223 0.030 0.000 2.042 89 L HA -0.070 4.272 4.340 0.004 0.000 0.210 89 L C 2.427 179.310 176.870 0.021 0.000 1.076 89 L CA 2.230 57.086 54.840 0.027 0.000 0.749 89 L CB -1.198 40.877 42.059 0.027 0.000 0.893 89 L HN 0.334 nan 8.230 nan 0.000 0.432 90 G N -1.440 107.371 108.800 0.019 0.000 2.422 90 G HA2 -0.278 3.684 3.960 0.004 0.000 0.218 90 G HA3 -0.278 3.684 3.960 0.004 0.000 0.218 90 G C 1.841 176.750 174.900 0.015 0.000 1.140 90 G CA 0.674 45.783 45.100 0.015 0.000 0.775 90 G HN 0.363 nan 8.290 nan 0.000 0.545 91 R N 0.364 120.875 120.500 0.018 0.000 2.075 91 R HA 0.072 4.414 4.340 0.004 0.000 0.232 91 R C 2.768 179.080 176.300 0.019 0.000 1.126 91 R CA 1.344 57.454 56.100 0.017 0.000 0.963 91 R CB -0.273 30.038 30.300 0.018 0.000 0.858 91 R HN 0.278 nan 8.270 nan 0.000 0.435 92 A N -0.557 122.277 122.820 0.023 0.000 2.119 92 A HA -0.079 4.243 4.320 0.004 0.000 0.217 92 A C 1.844 179.442 177.584 0.024 0.000 1.153 92 A CA 0.934 52.988 52.037 0.027 0.000 0.692 92 A CB -0.337 18.684 19.000 0.034 0.000 0.799 92 A HN 0.513 nan 8.150 nan 0.000 0.458 93 C N -0.486 118.824 119.300 0.017 0.000 2.613 93 C HA 0.413 4.875 4.460 0.004 0.000 0.273 93 C C 1.880 176.876 174.990 0.009 0.000 1.304 93 C CA 0.061 59.085 59.018 0.011 0.000 1.702 93 C CB -1.571 26.172 27.740 0.004 0.000 1.792 93 C HN 0.957 nan 8.230 nan 0.000 0.588 94 G N 1.187 109.993 108.800 0.012 0.000 2.283 94 G HA2 -0.207 3.756 3.960 0.004 0.000 0.280 94 G HA3 -0.207 3.756 3.960 0.004 0.000 0.280 94 G C -0.050 174.853 174.900 0.005 0.000 1.029 94 G CA 0.611 45.716 45.100 0.008 0.000 0.840 94 G HN 0.454 nan 8.290 nan 0.000 0.505 95 V N 0.100 120.017 119.914 0.006 0.000 2.769 95 V HA 0.666 4.788 4.120 0.004 0.000 0.312 95 V C 1.059 177.157 176.094 0.007 0.000 1.061 95 V CA 0.143 62.446 62.300 0.005 0.000 0.931 95 V CB 2.132 33.958 31.823 0.004 0.000 1.010 95 V HN 0.753 nan 8.190 nan 0.000 0.433 96 S N 4.252 119.955 115.700 0.006 0.000 2.618 96 S HA 0.459 4.931 4.470 0.004 0.000 0.242 96 S C 0.268 174.873 174.600 0.007 0.000 0.972 96 S CA -0.501 57.703 58.200 0.006 0.000 1.004 96 S CB -0.198 63.005 63.200 0.005 0.000 0.778 96 S HN 0.645 nan 8.310 nan 0.000 0.459 97 R N 0.482 120.988 120.500 0.009 0.000 2.710 97 R HA 0.454 4.796 4.340 0.004 0.000 0.270 97 R C -3.335 172.972 176.300 0.012 0.000 1.021 97 R CA -1.999 54.107 56.100 0.010 0.000 0.889 97 R CB 0.894 31.199 30.300 0.009 0.000 1.243 97 R HN 0.083 nan 8.270 nan 0.000 0.464 98 P HA 0.078 nan 4.420 nan 0.000 0.269 98 P C -0.883 176.427 177.300 0.017 0.000 1.217 98 P CA -0.263 62.848 63.100 0.018 0.000 0.783 98 P CB 0.540 32.253 31.700 0.022 0.000 0.898 99 V N 2.863 122.788 119.914 0.019 0.000 2.577 99 V HA 0.213 4.335 4.120 0.004 0.000 0.303 99 V C 1.229 177.335 176.094 0.019 0.000 1.042 99 V CA -0.409 61.900 62.300 0.015 0.000 0.872 99 V CB 1.493 33.320 31.823 0.008 0.000 0.998 99 V HN 0.534 nan 8.190 nan 0.000 0.423 100 I N 1.521 122.103 120.570 0.021 0.000 3.603 100 I HA 0.735 4.907 4.170 0.004 0.000 0.297 100 I C 0.621 176.741 176.117 0.005 0.000 1.269 100 I CA 0.435 61.753 61.300 0.030 0.000 1.361 100 I CB 0.454 38.482 38.000 0.047 0.000 1.063 100 I HN 0.545 nan 8.210 nan 0.000 0.448 101 A N 0.981 123.792 122.820 -0.015 0.000 2.555 101 A HA 0.656 4.978 4.320 0.004 0.000 0.297 101 A C -0.717 176.838 177.584 -0.049 0.000 1.060 101 A CA -0.264 51.742 52.037 -0.051 0.000 0.710 101 A CB 0.743 19.704 19.000 -0.064 0.000 1.282 101 A HN 0.551 nan 8.150 nan 0.000 0.399 102 C N -0.207 119.052 119.300 -0.068 0.000 3.291 102 C HA 0.972 5.434 4.460 0.004 0.000 0.316 102 C C -0.353 174.564 174.990 -0.121 0.000 1.391 102 C CA -0.476 58.496 59.018 -0.076 0.000 1.394 102 C CB 1.235 28.940 27.740 -0.059 0.000 1.744 102 C HN 1.765 nan 8.230 nan 0.000 0.461 103 S N 0.564 116.175 115.700 -0.148 0.000 2.672 103 S HA 0.640 5.112 4.470 0.004 0.000 0.291 103 S C -1.043 173.391 174.600 -0.276 0.000 1.145 103 S CA -0.277 57.793 58.200 -0.217 0.000 1.013 103 S CB 1.132 64.244 63.200 -0.148 0.000 1.017 103 S HN 1.012 nan 8.310 nan 0.000 0.487 104 V N 5.326 124.937 119.914 -0.505 0.000 2.488 104 V HA 0.410 4.532 4.120 0.004 0.000 0.277 104 V C 0.834 176.736 176.094 -0.321 0.000 1.046 104 V CA -0.241 61.772 62.300 -0.477 0.000 0.986 104 V CB 1.110 32.434 31.823 -0.831 0.000 0.989 104 V HN 0.970 nan 8.190 nan 0.000 0.475 105 T N 3.155 117.606 114.554 -0.171 0.000 2.902 105 T HA 0.669 5.021 4.350 0.004 0.000 0.283 105 T C -0.187 174.478 174.700 -0.059 0.000 1.009 105 T CA -0.729 61.311 62.100 -0.101 0.000 1.051 105 T CB 1.146 69.974 68.868 -0.067 0.000 0.999 105 T HN 0.330 nan 8.240 nan 0.000 0.474 106 I N 2.102 122.650 120.570 -0.037 0.000 2.598 106 I HA 0.191 4.363 4.170 0.004 0.000 0.284 106 I C 0.655 176.767 176.117 -0.008 0.000 1.140 106 I CA 0.234 61.526 61.300 -0.013 0.000 1.420 106 I CB 0.327 38.324 38.000 -0.005 0.000 1.387 106 I HN 0.583 nan 8.210 nan 0.000 0.553 107 K N 6.876 127.275 120.400 -0.001 0.000 2.578 107 K HA 0.218 4.540 4.320 0.004 0.000 0.250 107 K C -0.555 176.049 176.600 0.007 0.000 0.955 107 K CA -0.652 55.638 56.287 0.005 0.000 0.825 107 K CB 1.302 33.810 32.500 0.012 0.000 1.151 107 K HN 0.554 nan 8.250 nan 0.000 0.432 108 E N 2.316 122.521 120.200 0.007 0.000 2.493 108 E HA 0.030 4.382 4.350 0.004 0.000 0.255 108 E C 0.616 177.221 176.600 0.009 0.000 0.999 108 E CA 1.499 57.903 56.400 0.007 0.000 0.934 108 E CB 0.184 29.888 29.700 0.007 0.000 0.940 108 E HN 0.868 nan 8.360 nan 0.000 0.473 109 G N 3.342 112.145 108.800 0.005 0.000 2.159 109 G HA2 -0.341 3.621 3.960 0.004 0.000 0.256 109 G HA3 -0.341 3.621 3.960 0.004 0.000 0.256 109 G C 0.309 175.210 174.900 0.003 0.000 0.977 109 G CA 0.375 45.478 45.100 0.005 0.000 0.652 109 G HN 0.701 nan 8.290 nan 0.000 0.531 110 S N -0.283 115.415 115.700 -0.003 0.000 2.626 110 S HA 0.102 4.574 4.470 0.004 0.000 0.303 110 S C 1.580 176.143 174.600 -0.060 0.000 1.256 110 S CA 1.026 59.213 58.200 -0.021 0.000 1.069 110 S CB 0.569 63.752 63.200 -0.028 0.000 0.807 110 S HN 0.507 nan 8.310 nan 0.000 0.500 111 Q N 2.778 122.522 119.800 -0.094 0.000 2.515 111 Q HA -0.020 4.322 4.340 0.004 0.000 0.215 111 Q C 0.809 176.674 176.000 -0.225 0.000 0.983 111 Q CA 0.758 56.473 55.803 -0.148 0.000 0.905 111 Q CB -0.019 28.630 28.738 -0.149 0.000 0.961 111 Q HN 0.630 nan 8.270 nan 0.000 0.503 112 L N -0.609 120.475 121.223 -0.231 0.000 2.693 112 L HA 0.072 4.414 4.340 0.004 0.000 0.235 112 L C 1.387 178.208 176.870 -0.083 0.000 1.127 112 L CA 0.553 55.277 54.840 -0.194 0.000 0.914 112 L CB 0.107 42.032 42.059 -0.224 0.000 1.193 112 L HN -0.099 nan 8.230 nan 0.000 0.502 113 K N 0.178 120.542 120.400 -0.060 0.000 2.059 113 K HA -0.210 4.112 4.320 0.004 0.000 0.212 113 K C 1.875 178.461 176.600 -0.023 0.000 1.050 113 K CA 1.626 57.898 56.287 -0.025 0.000 0.927 113 K CB -0.072 32.416 32.500 -0.020 0.000 0.714 113 K HN 0.460 nan 8.250 nan 0.000 0.447 114 Q N -0.035 119.743 119.800 -0.037 0.000 2.079 114 Q HA -0.123 4.220 4.340 0.004 0.000 0.200 114 Q C 2.275 178.252 176.000 -0.039 0.000 0.974 114 Q CA 1.269 57.051 55.803 -0.035 0.000 0.840 114 Q CB -0.024 28.692 28.738 -0.037 0.000 0.898 114 Q HN 0.404 nan 8.270 nan 0.000 0.430 115 Q N 0.077 119.850 119.800 -0.044 0.000 2.123 115 Q HA -0.083 4.260 4.340 0.004 0.000 0.199 115 Q C 2.065 178.042 176.000 -0.039 0.000 0.966 115 Q CA 0.823 56.600 55.803 -0.044 0.000 0.845 115 Q CB 0.078 28.790 28.738 -0.043 0.000 0.907 115 Q HN 0.416 nan 8.270 nan 0.000 0.439 116 I N 0.497 121.069 120.570 0.003 0.000 2.202 116 I HA -0.302 3.871 4.170 0.004 0.000 0.242 116 I C 2.494 178.600 176.117 -0.019 0.000 1.091 116 I CA 1.194 62.531 61.300 0.062 0.000 1.368 116 I CB -0.145 37.948 38.000 0.155 0.000 1.058 116 I HN 0.223 nan 8.210 nan 0.000 0.410 117 Q N -0.008 119.783 119.800 -0.015 0.000 2.135 117 Q HA -0.248 4.095 4.340 0.004 0.000 0.204 117 Q C 2.389 178.347 176.000 -0.069 0.000 0.981 117 Q CA 2.181 57.966 55.803 -0.031 0.000 0.856 117 Q CB -0.098 28.627 28.738 -0.022 0.000 0.902 117 Q HN 0.418 nan 8.270 nan 0.000 0.425 118 S N -0.400 115.254 115.700 -0.076 0.000 2.368 118 S HA -0.109 4.363 4.470 0.004 0.000 0.225 118 S C 1.824 176.341 174.600 -0.139 0.000 1.030 118 S CA 0.835 58.981 58.200 -0.090 0.000 0.999 118 S CB -0.157 62.998 63.200 -0.074 0.000 0.844 118 S HN 0.364 nan 8.310 nan 0.000 0.459 119 I N 1.559 122.004 120.570 -0.208 0.000 2.315 119 I HA -0.131 4.041 4.170 0.004 0.000 0.248 119 I C 2.585 178.477 176.117 -0.374 0.000 1.117 119 I CA 1.287 62.384 61.300 -0.338 0.000 1.404 119 I CB -1.450 36.226 38.000 -0.540 0.000 1.071 119 I HN 0.489 nan 8.210 nan 0.000 0.419 120 Q N 0.231 119.838 119.800 -0.322 0.000 2.077 120 Q HA -0.269 4.073 4.340 0.004 0.000 0.206 120 Q C 2.241 178.151 176.000 -0.149 0.000 0.989 120 Q CA 1.817 57.493 55.803 -0.211 0.000 0.853 120 Q CB -0.145 28.539 28.738 -0.090 0.000 0.907 120 Q HN 0.574 nan 8.270 nan 0.000 0.418 121 Q N -0.255 119.473 119.800 -0.119 0.000 2.061 121 Q HA -0.158 4.184 4.340 0.004 0.000 0.204 121 Q C 2.342 178.280 176.000 -0.103 0.000 0.984 121 Q CA 1.515 57.264 55.803 -0.091 0.000 0.846 121 Q CB -0.105 28.591 28.738 -0.070 0.000 0.902 121 Q HN 0.231 nan 8.270 nan 0.000 0.421 122 S N 0.860 116.485 115.700 -0.124 0.000 2.365 122 S HA -0.186 4.287 4.470 0.004 0.000 0.225 122 S C 1.959 176.478 174.600 -0.135 0.000 1.039 122 S CA 1.280 59.408 58.200 -0.120 0.000 1.033 122 S CB -0.312 62.810 63.200 -0.129 0.000 0.887 122 S HN 0.288 nan 8.310 nan 0.000 0.447 123 I N 0.937 121.401 120.570 -0.177 0.000 2.179 123 I HA -0.165 4.007 4.170 0.004 0.000 0.242 123 I C 2.609 178.625 176.117 -0.168 0.000 1.088 123 I CA 1.283 62.468 61.300 -0.191 0.000 1.357 123 I CB -0.381 37.486 38.000 -0.222 0.000 1.051 123 I HN 0.219 nan 8.210 nan 0.000 0.409 124 E N 1.325 121.446 120.200 -0.131 0.000 2.209 124 E HA -0.239 4.113 4.350 0.004 0.000 0.196 124 E C 2.071 178.622 176.600 -0.081 0.000 0.993 124 E CA 1.095 57.436 56.400 -0.098 0.000 0.819 124 E CB -0.103 29.557 29.700 -0.066 0.000 0.745 124 E HN 0.460 nan 8.360 nan 0.000 0.477 125 R N -0.417 120.036 120.500 -0.079 0.000 2.310 125 R HA 0.086 4.428 4.340 0.004 0.000 0.202 125 R C 1.432 177.699 176.300 -0.055 0.000 0.933 125 R CA 0.445 56.512 56.100 -0.055 0.000 1.054 125 R CB -0.026 30.246 30.300 -0.046 0.000 0.985 125 R HN 0.202 nan 8.270 nan 0.000 0.489 126 L N 0.137 121.305 121.223 -0.093 0.000 2.221 126 L HA 0.132 4.474 4.340 0.004 0.000 0.202 126 L C 1.824 178.633 176.870 -0.102 0.000 1.074 126 L CA 0.329 55.104 54.840 -0.109 0.000 0.795 126 L CB -0.177 41.772 42.059 -0.183 0.000 0.960 126 L HN 0.111 nan 8.230 nan 0.000 0.458 127 L N 0.221 121.362 121.223 -0.137 0.000 2.700 127 L HA 0.004 4.346 4.340 0.004 0.000 0.240 127 L C 0.376 177.265 176.870 0.031 0.000 1.162 127 L CA -0.171 54.626 54.840 -0.072 0.000 0.874 127 L CB -0.552 41.423 42.059 -0.141 0.000 1.001 127 L HN 0.043 nan 8.230 nan 0.000 0.447 128 V N 0.000 119.925 119.914 0.019 0.000 2.409 128 V HA 0.000 4.122 4.120 0.004 0.000 0.244 128 V CA 0.000 62.316 62.300 0.026 0.000 1.235 128 V CB 0.000 31.854 31.823 0.051 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556