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 2hgu_1_T DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.003 0.000 0.800 2 P CB 0.000 31.701 31.700 0.002 0.000 0.726 3 R N 0.668 121.170 120.500 0.002 0.000 3.380 3 R HA 0.527 4.867 4.340 0.000 0.000 0.179 3 R C 0.250 176.551 176.300 0.003 0.000 0.819 3 R CA 0.857 56.959 56.100 0.002 0.000 1.282 3 R CB -0.769 29.532 30.300 0.002 0.000 0.641 3 R HN 0.347 nan 8.270 nan 0.000 0.478 4 A N -0.893 121.928 122.820 0.003 0.000 2.404 4 A HA -0.051 4.269 4.320 0.000 0.000 0.221 4 A C 0.241 177.827 177.584 0.002 0.000 2.884 4 A CA -0.196 51.843 52.037 0.003 0.000 1.609 4 A CB -1.079 17.924 19.000 0.005 0.000 0.162 4 A HN 0.525 nan 8.150 nan 0.000 0.582 5 K N 2.275 122.675 120.400 0.000 0.000 2.597 5 K HA 0.054 4.374 4.320 0.000 0.000 0.228 5 K C 1.231 177.829 176.600 -0.003 0.000 1.138 5 K CA 0.869 57.154 56.287 -0.002 0.000 1.185 5 K CB -1.000 31.498 32.500 -0.003 0.000 1.195 5 K HN 0.576 nan 8.250 nan 0.000 0.237 6 T N -0.271 114.281 114.554 -0.002 0.000 3.262 6 T HA -0.299 4.051 4.350 0.000 0.000 0.253 6 T C 1.695 176.391 174.700 -0.006 0.000 1.192 6 T CA 0.931 63.030 62.100 -0.001 0.000 1.205 6 T CB -0.975 67.893 68.868 -0.000 0.000 0.681 6 T HN 0.699 nan 8.240 nan 0.000 0.655 7 G N 2.238 111.033 108.800 -0.009 0.000 3.676 7 G HA2 -0.423 3.537 3.960 0.000 0.000 0.271 7 G HA3 -0.423 3.537 3.960 0.000 0.000 0.271 7 G C 1.548 176.443 174.900 -0.010 0.000 0.946 7 G CA 2.811 47.904 45.100 -0.011 0.000 0.788 7 G HN 0.780 nan 8.290 nan 0.000 1.315 8 V N 0.223 120.136 119.914 -0.001 0.000 2.233 8 V HA -0.220 3.900 4.120 0.000 0.000 0.247 8 V C 3.013 179.112 176.094 0.010 0.000 1.050 8 V CA 2.589 64.892 62.300 0.006 0.000 1.010 8 V CB -1.611 30.217 31.823 0.009 0.000 0.637 8 V HN 0.435 nan 8.190 nan 0.000 0.444 9 V N 0.430 120.351 119.914 0.011 0.000 2.242 9 V HA -0.416 3.704 4.120 0.000 0.000 0.257 9 V C 2.690 178.802 176.094 0.029 0.000 1.073 9 V CA 3.103 65.416 62.300 0.021 0.000 1.058 9 V CB -1.114 30.721 31.823 0.020 0.000 0.664 9 V HN 0.510 nan 8.190 nan 0.000 0.451 10 R N -0.007 120.494 120.500 0.002 0.000 2.080 10 R HA -0.051 4.289 4.340 0.000 0.000 0.222 10 R C 2.680 178.945 176.300 -0.058 0.000 1.107 10 R CA 0.850 56.935 56.100 -0.024 0.000 0.980 10 R CB -0.276 29.951 30.300 -0.121 0.000 0.879 10 R HN 0.656 nan 8.270 nan 0.000 0.439 11 R N 1.014 121.483 120.500 -0.052 0.000 2.133 11 R HA -0.196 4.144 4.340 0.000 0.000 0.247 11 R C 1.580 177.910 176.300 0.050 0.000 1.151 11 R CA 1.568 57.657 56.100 -0.018 0.000 0.971 11 R CB -0.489 29.812 30.300 0.003 0.000 0.866 11 R HN 0.227 nan 8.270 nan 0.000 0.447 12 R N 0.827 121.357 120.500 0.049 0.000 2.078 12 R HA -0.056 4.284 4.340 0.000 0.000 0.224 12 R C 2.369 178.730 176.300 0.103 0.000 1.149 12 R CA 1.669 57.808 56.100 0.065 0.000 0.916 12 R CB -0.383 29.943 30.300 0.044 0.000 0.821 12 R HN 0.086 nan 8.270 nan 0.000 0.434 13 K N 0.429 120.900 120.400 0.119 0.000 2.127 13 K HA -0.211 4.109 4.320 0.000 0.000 0.212 13 K C 1.932 178.635 176.600 0.173 0.000 1.050 13 K CA 1.758 58.128 56.287 0.138 0.000 0.929 13 K CB -0.852 31.750 32.500 0.170 0.000 0.715 13 K HN 0.493 nan 8.250 nan 0.000 0.457 14 H N -0.272 118.823 119.070 0.043 0.000 2.261 14 H HA -0.036 4.520 4.556 0.000 0.000 0.301 14 H C 2.132 177.469 175.328 0.016 0.000 1.067 14 H CA 1.197 57.279 56.048 0.055 0.000 1.297 14 H CB -0.001 29.834 29.762 0.122 0.000 1.377 14 H HN 0.110 nan 8.280 nan 0.000 0.492 15 K N 1.572 122.074 120.400 0.170 0.000 2.107 15 K HA -0.239 4.081 4.320 0.000 0.000 0.211 15 K C 2.218 178.829 176.600 0.019 0.000 1.049 15 K CA 1.517 57.846 56.287 0.069 0.000 0.927 15 K CB -0.151 32.390 32.500 0.069 0.000 0.714 15 K HN 0.192 nan 8.250 nan 0.000 0.452 16 K N 0.661 121.080 120.400 0.031 0.000 1.991 16 K HA -0.168 4.152 4.320 0.000 0.000 0.212 16 K C 2.065 178.652 176.600 -0.022 0.000 1.049 16 K CA 1.795 58.085 56.287 0.005 0.000 0.932 16 K CB -0.171 32.335 32.500 0.010 0.000 0.717 16 K HN 0.074 nan 8.250 nan 0.000 0.441 17 I N 2.579 123.128 120.570 -0.036 0.000 2.315 17 I HA -0.287 3.883 4.170 0.000 0.000 0.251 17 I C 2.360 178.426 176.117 -0.084 0.000 1.125 17 I CA 1.275 62.530 61.300 -0.076 0.000 1.392 17 I CB -1.660 36.272 38.000 -0.113 0.000 1.065 17 I HN 0.270 nan 8.210 nan 0.000 0.424 18 L N 0.209 121.364 121.223 -0.112 0.000 1.994 18 L HA -0.137 4.203 4.340 0.000 0.000 0.208 18 L C 2.662 179.485 176.870 -0.077 0.000 1.071 18 L CA 1.539 56.280 54.840 -0.164 0.000 0.745 18 L CB -1.242 40.660 42.059 -0.262 0.000 0.892 18 L HN 0.084 nan 8.230 nan 0.000 0.431 19 K N 0.845 121.215 120.400 -0.050 0.000 2.044 19 K HA -0.194 4.126 4.320 0.000 0.000 0.210 19 K C 2.159 178.755 176.600 -0.007 0.000 1.049 19 K CA 1.803 58.075 56.287 -0.025 0.000 0.927 19 K CB -0.309 32.181 32.500 -0.017 0.000 0.713 19 K HN 0.297 nan 8.250 nan 0.000 0.443 20 L N 0.739 121.957 121.223 -0.008 0.000 1.965 20 L HA -0.216 4.124 4.340 0.000 0.000 0.226 20 L C 1.305 178.229 176.870 0.091 0.000 1.083 20 L CA 1.276 56.125 54.840 0.015 0.000 0.790 20 L CB -0.903 41.143 42.059 -0.022 0.000 0.898 20 L HN 0.192 nan 8.230 nan 0.000 0.439 21 A N 0.265 123.157 122.820 0.119 0.000 2.489 21 A HA 0.068 4.388 4.320 0.000 0.000 0.289 21 A C 1.207 178.945 177.584 0.256 0.000 1.216 21 A CA -0.019 52.245 52.037 0.379 0.000 0.883 21 A CB -0.070 19.057 19.000 0.213 0.000 1.110 21 A HN 0.325 nan 8.150 nan 0.000 0.523 22 K N 2.061 122.528 120.400 0.112 0.000 2.077 22 K HA -0.107 4.213 4.320 0.000 0.000 0.213 22 K C 0.964 177.520 176.600 -0.073 0.000 1.051 22 K CA 1.556 57.783 56.287 -0.099 0.000 0.929 22 K CB -0.078 32.248 32.500 -0.289 0.000 0.715 22 K HN 1.387 nan 8.250 nan 0.000 0.451 23 G N -0.543 108.234 108.800 -0.039 0.000 2.327 23 G HA2 -0.063 3.897 3.960 0.000 0.000 0.234 23 G HA3 -0.063 3.897 3.960 0.000 0.000 0.234 23 G C -0.526 174.376 174.900 0.003 0.000 1.884 23 G CA -0.930 44.201 45.100 0.052 0.000 1.132 23 G HN 0.012 nan 8.290 nan 0.000 0.633 24 Y N -0.529 119.786 120.300 0.025 0.000 2.841 24 Y HA 0.337 4.887 4.550 0.000 0.000 0.504 24 Y C 1.697 177.627 175.900 0.049 0.000 1.401 24 Y CA 0.088 58.219 58.100 0.052 0.000 2.180 24 Y CB -0.107 38.420 38.460 0.113 0.000 1.800 24 Y HN 0.502 nan 8.280 nan 0.000 0.683 25 W N 2.048 123.500 121.300 0.252 0.000 2.607 25 W HA 0.269 4.929 4.660 0.000 0.000 0.336 25 W C 0.779 177.370 176.519 0.119 0.000 1.439 25 W CA -0.383 57.042 57.345 0.134 0.000 1.346 25 W CB -0.206 29.322 29.460 0.113 0.000 1.425 25 W HN 0.553 nan 8.180 nan 0.000 0.565 26 G N 5.964 114.757 108.800 -0.012 0.000 2.472 26 G HA2 -0.062 3.898 3.960 0.000 0.000 0.232 26 G HA3 -0.062 3.898 3.960 0.000 0.000 0.232 26 G C 0.583 175.862 174.900 0.632 0.000 1.029 26 G CA 0.837 46.071 45.100 0.224 0.000 0.882 26 G HN 1.108 nan 8.290 nan 0.000 0.455 27 L N -0.881 120.554 121.223 0.353 0.000 2.231 27 L HA -0.290 4.050 4.340 0.000 0.000 0.470 27 L C 2.486 179.490 176.870 0.223 0.000 0.724 27 L CA 2.101 57.107 54.840 0.277 0.000 3.325 27 L CB -1.172 41.044 42.059 0.261 0.000 0.572 27 L HN 0.768 nan 8.230 nan 0.000 0.798 28 R N 1.236 121.885 120.500 0.248 0.000 2.313 28 R HA 0.104 4.444 4.340 0.000 0.000 0.199 28 R C 1.795 178.183 176.300 0.148 0.000 0.958 28 R CA 0.950 57.139 56.100 0.148 0.000 1.047 28 R CB -0.155 30.211 30.300 0.109 0.000 0.955 28 R HN 0.643 nan 8.270 nan 0.000 0.481 29 S N 2.244 118.087 115.700 0.239 0.000 2.355 29 S HA -0.098 4.372 4.470 0.000 0.000 0.210 29 S C 1.608 176.289 174.600 0.135 0.000 1.035 29 S CA 0.686 59.040 58.200 0.257 0.000 1.011 29 S CB -0.209 63.117 63.200 0.211 0.000 1.000 29 S HN 0.149 nan 8.310 nan 0.000 0.423 30 K N 2.453 122.928 120.400 0.125 0.000 2.211 30 K HA 0.100 4.420 4.320 0.000 0.000 0.203 30 K C 2.112 178.817 176.600 0.176 0.000 1.050 30 K CA 0.934 57.273 56.287 0.086 0.000 0.945 30 K CB -0.838 31.772 32.500 0.184 0.000 0.732 30 K HN 0.658 nan 8.250 nan 0.000 0.451 31 S N 0.846 116.687 115.700 0.235 0.000 2.602 31 S HA -0.255 4.215 4.470 0.000 0.000 0.268 31 S C 0.669 175.499 174.600 0.383 0.000 0.973 31 S CA 0.650 59.028 58.200 0.295 0.000 0.968 31 S CB -1.331 61.964 63.200 0.157 0.000 0.745 31 S HN 0.215 nan 8.310 nan 0.000 0.540 32 F N 0.585 120.569 119.950 0.057 0.000 2.312 32 F HA -0.442 4.085 4.527 0.000 0.000 0.209 32 F C 2.322 178.139 175.800 0.028 0.000 1.389 32 F CA 1.934 59.966 58.000 0.053 0.000 1.999 32 F CB -1.767 37.284 39.000 0.085 0.000 0.473 32 F HN 0.329 nan 8.300 nan 0.000 0.267 33 R N 0.551 121.208 120.500 0.261 0.000 2.177 33 R HA -0.207 4.133 4.340 0.000 0.000 0.221 33 R C 2.140 178.488 176.300 0.080 0.000 1.110 33 R CA 1.920 58.094 56.100 0.124 0.000 0.875 33 R CB -0.449 29.903 30.300 0.086 0.000 0.810 33 R HN 0.212 nan 8.270 nan 0.000 0.437 34 K N 0.281 120.718 120.400 0.063 0.000 2.144 34 K HA -0.216 4.104 4.320 0.000 0.000 0.209 34 K C 1.862 178.475 176.600 0.020 0.000 1.047 34 K CA 1.674 57.973 56.287 0.021 0.000 0.927 34 K CB -0.628 31.890 32.500 0.030 0.000 0.716 34 K HN 0.437 nan 8.250 nan 0.000 0.454 35 A N 1.993 124.842 122.820 0.048 0.000 1.834 35 A HA -0.251 4.069 4.320 0.000 0.000 0.216 35 A C 2.129 179.711 177.584 -0.004 0.000 1.203 35 A CA 2.213 54.246 52.037 -0.006 0.000 0.621 35 A CB -0.591 18.394 19.000 -0.026 0.000 0.841 35 A HN 0.412 nan 8.150 nan 0.000 0.446 36 R N -0.199 120.341 120.500 0.066 0.000 2.168 36 R HA -0.295 4.045 4.340 0.000 0.000 0.242 36 R C 2.151 178.745 176.300 0.490 0.000 1.123 36 R CA 1.909 58.141 56.100 0.220 0.000 0.928 36 R CB -1.157 29.337 30.300 0.323 0.000 0.873 36 R HN 0.792 nan 8.270 nan 0.000 0.434 37 E N 0.927 121.276 120.200 0.248 0.000 2.035 37 E HA -0.244 4.106 4.350 0.000 0.000 0.204 37 E C 1.975 178.622 176.600 0.079 0.000 1.025 37 E CA 2.845 59.184 56.400 -0.102 0.000 0.835 37 E CB -0.174 29.371 29.700 -0.260 0.000 0.764 37 E HN 0.573 nan 8.360 nan 0.000 0.457 38 T N 0.653 115.188 114.554 -0.033 0.000 2.680 38 T HA -0.263 4.087 4.350 0.000 0.000 0.268 38 T C 2.017 176.638 174.700 -0.132 0.000 1.033 38 T CA 1.738 63.766 62.100 -0.120 0.000 1.152 38 T CB -0.663 68.082 68.868 -0.204 0.000 0.859 38 T HN 0.157 nan 8.240 nan 0.000 0.452 39 L N -0.278 120.890 121.223 -0.092 0.000 1.943 39 L HA -0.060 4.280 4.340 0.000 0.000 0.215 39 L C 2.631 179.545 176.870 0.074 0.000 1.074 39 L CA 1.869 56.665 54.840 -0.073 0.000 0.759 39 L CB -0.748 41.260 42.059 -0.084 0.000 0.888 39 L HN 0.153 nan 8.230 nan 0.000 0.433 40 F N 0.114 119.993 119.950 -0.119 0.000 2.082 40 F HA -0.373 4.154 4.527 0.000 0.000 0.298 40 F C 2.584 178.295 175.800 -0.149 0.000 1.091 40 F CA 1.429 59.358 58.000 -0.119 0.000 1.230 40 F CB -1.587 37.342 39.000 -0.118 0.000 0.983 40 F HN 0.134 nan 8.300 nan 0.000 0.485 41 A N 0.266 123.124 122.820 0.064 0.000 1.841 41 A HA -0.110 4.210 4.320 0.000 0.000 0.216 41 A C 2.518 180.053 177.584 -0.081 0.000 1.199 41 A CA 2.588 54.542 52.037 -0.140 0.000 0.621 41 A CB -1.557 17.338 19.000 -0.176 0.000 0.835 41 A HN 0.376 nan 8.150 nan 0.000 0.445 42 A N -0.809 122.062 122.820 0.085 0.000 1.915 42 A HA -0.078 4.242 4.320 0.000 0.000 0.220 42 A C 2.480 180.233 177.584 0.281 0.000 1.198 42 A CA 2.679 54.890 52.037 0.290 0.000 0.647 42 A CB -1.647 17.492 19.000 0.232 0.000 0.825 42 A HN 0.950 nan 8.150 nan 0.000 0.456 43 G N -0.564 108.312 108.800 0.126 0.000 2.484 43 G HA2 -0.319 3.641 3.960 0.000 0.000 0.215 43 G HA3 -0.319 3.641 3.960 0.000 0.000 0.215 43 G C 1.565 176.442 174.900 -0.037 0.000 1.219 43 G CA 1.003 46.148 45.100 0.074 0.000 0.791 43 G HN 0.557 nan 8.290 nan 0.000 0.550 44 N N -0.547 118.007 118.700 -0.243 0.000 2.205 44 N HA -0.143 4.597 4.740 0.000 0.000 0.186 44 N C 1.847 177.331 175.510 -0.044 0.000 1.015 44 N CA 0.777 53.513 53.050 -0.524 0.000 0.862 44 N CB -0.247 38.003 38.487 -0.396 0.000 0.986 44 N HN 0.281 nan 8.380 nan 0.000 0.429 45 Y N 1.556 121.852 120.300 -0.007 0.000 2.014 45 Y HA -0.222 4.328 4.550 0.000 0.000 0.270 45 Y C 2.606 178.702 175.900 0.328 0.000 1.145 45 Y CA 1.179 59.332 58.100 0.089 0.000 1.106 45 Y CB -1.262 37.343 38.460 0.242 0.000 0.968 45 Y HN 0.099 nan 8.280 nan 0.000 0.484 46 A N -0.490 122.825 122.820 0.825 0.000 1.954 46 A HA -0.319 4.001 4.320 0.000 0.000 0.222 46 A C 2.229 180.187 177.584 0.624 0.000 1.199 46 A CA 2.196 54.721 52.037 0.813 0.000 0.657 46 A CB -1.663 17.533 19.000 0.327 0.000 0.823 46 A HN 0.668 nan 8.150 nan 0.000 0.463 47 Y N -0.735 119.720 120.300 0.260 0.000 1.979 47 Y HA -0.267 4.283 4.550 0.000 0.000 0.262 47 Y C 3.076 179.051 175.900 0.124 0.000 1.142 47 Y CA 0.842 59.033 58.100 0.151 0.000 1.096 47 Y CB -0.604 37.922 38.460 0.109 0.000 0.958 47 Y HN 0.410 nan 8.280 nan 0.000 0.484 48 A N 0.256 123.255 122.820 0.297 0.000 1.929 48 A HA -0.373 3.947 4.320 0.000 0.000 0.221 48 A C 1.596 179.209 177.584 0.048 0.000 1.211 48 A CA 2.559 54.656 52.037 0.101 0.000 0.657 48 A CB -1.569 17.430 19.000 -0.002 0.000 0.827 48 A HN 0.688 nan 8.150 nan 0.000 0.462 49 H N -0.962 118.189 119.070 0.135 0.000 2.287 49 H HA -0.172 4.384 4.556 0.000 0.000 0.292 49 H C 2.329 177.715 175.328 0.097 0.000 1.068 49 H CA 2.321 58.423 56.048 0.090 0.000 1.192 49 H CB -0.201 29.609 29.762 0.081 0.000 1.360 49 H HN 0.449 nan 8.280 nan 0.000 0.516 50 R N 1.069 121.720 120.500 0.251 0.000 2.152 50 R HA -0.074 4.266 4.340 0.000 0.000 0.232 50 R C 2.130 178.507 176.300 0.127 0.000 1.117 50 R CA 1.142 57.339 56.100 0.161 0.000 0.981 50 R CB -0.148 30.218 30.300 0.109 0.000 0.870 50 R HN 0.404 nan 8.270 nan 0.000 0.451 51 K N 0.438 120.908 120.400 0.117 0.000 2.009 51 K HA -0.177 4.143 4.320 0.000 0.000 0.210 51 K C 2.088 178.742 176.600 0.090 0.000 1.049 51 K CA 1.895 58.231 56.287 0.083 0.000 0.929 51 K CB -0.233 32.314 32.500 0.078 0.000 0.714 51 K HN 0.155 nan 8.250 nan 0.000 0.440 52 R N 0.936 121.492 120.500 0.094 0.000 2.103 52 R HA -0.145 4.195 4.340 0.000 0.000 0.234 52 R C 2.272 178.659 176.300 0.144 0.000 1.132 52 R CA 1.437 57.589 56.100 0.087 0.000 0.925 52 R CB -0.516 29.817 30.300 0.056 0.000 0.842 52 R HN 0.029 nan 8.270 nan 0.000 0.430 53 R N 1.051 121.682 120.500 0.218 0.000 2.335 53 R HA -0.326 4.014 4.340 0.000 0.000 0.224 53 R C 1.765 178.410 176.300 0.576 0.000 1.071 53 R CA 2.537 58.914 56.100 0.462 0.000 0.786 53 R CB -0.603 29.968 30.300 0.452 0.000 0.969 53 R HN 0.115 nan 8.270 nan 0.000 0.375 54 K N -0.485 120.133 120.400 0.362 0.000 1.976 54 K HA -0.276 4.044 4.320 0.000 0.000 0.233 54 K C 1.899 178.661 176.600 0.270 0.000 1.032 54 K CA 2.637 59.095 56.287 0.285 0.000 1.032 54 K CB -0.595 31.973 32.500 0.114 0.000 0.733 54 K HN 0.317 nan 8.250 nan 0.000 0.448 55 R N 1.337 121.915 120.500 0.131 0.000 2.140 55 R HA -0.172 4.168 4.340 0.000 0.000 0.250 55 R C 1.878 178.211 176.300 0.054 0.000 1.150 55 R CA 1.981 58.125 56.100 0.073 0.000 0.966 55 R CB -1.219 29.101 30.300 0.034 0.000 0.869 55 R HN 0.364 nan 8.270 nan 0.000 0.445 56 D N 0.351 120.755 120.400 0.006 0.000 2.160 56 D HA -0.209 4.431 4.640 0.000 0.000 0.189 56 D C 1.811 177.925 176.300 -0.311 0.000 1.003 56 D CA 1.624 55.483 54.000 -0.234 0.000 0.846 56 D CB -0.414 40.104 40.800 -0.470 0.000 0.949 56 D HN 0.239 nan 8.370 nan 0.000 0.446 57 F N 0.424 120.476 119.950 0.171 0.000 2.128 57 F HA 0.067 4.594 4.527 0.000 0.000 0.295 57 F C 2.553 178.575 175.800 0.370 0.000 1.100 57 F CA 0.440 58.658 58.000 0.363 0.000 1.260 57 F CB -0.671 38.660 39.000 0.552 0.000 1.009 57 F HN -0.172 nan 8.300 nan 0.000 0.476 58 R N 0.637 121.290 120.500 0.254 0.000 2.153 58 R HA -0.225 4.115 4.340 0.000 0.000 0.252 58 R C 2.374 178.762 176.300 0.147 0.000 1.158 58 R CA 1.508 57.654 56.100 0.078 0.000 0.975 58 R CB -0.039 30.266 30.300 0.008 0.000 0.871 58 R HN 0.155 nan 8.270 nan 0.000 0.450 59 R N 0.257 120.828 120.500 0.118 0.000 2.078 59 R HA -0.114 4.226 4.340 0.000 0.000 0.224 59 R C 2.396 178.765 176.300 0.116 0.000 1.149 59 R CA 1.113 57.248 56.100 0.059 0.000 0.916 59 R CB -1.273 29.021 30.300 -0.009 0.000 0.821 59 R HN 0.151 nan 8.270 nan 0.000 0.434 60 L N 0.013 121.295 121.223 0.099 0.000 2.125 60 L HA -0.288 4.052 4.340 0.000 0.000 0.234 60 L C 2.486 179.412 176.870 0.093 0.000 1.110 60 L CA 2.358 57.228 54.840 0.049 0.000 0.832 60 L CB -1.092 40.975 42.059 0.015 0.000 0.922 60 L HN 0.256 nan 8.230 nan 0.000 0.449 61 W N -0.886 120.435 121.300 0.035 0.000 2.348 61 W HA -0.068 4.592 4.660 0.000 0.000 0.324 61 W C 2.533 179.047 176.519 -0.009 0.000 1.209 61 W CA 0.752 58.120 57.345 0.037 0.000 1.275 61 W CB -1.233 28.269 29.460 0.071 0.000 1.175 61 W HN 0.005 nan 8.180 nan 0.000 0.461 62 I N 0.309 121.001 120.570 0.203 0.000 2.242 62 I HA -0.474 3.696 4.170 0.000 0.000 0.242 62 I C 2.056 178.111 176.117 -0.104 0.000 0.998 62 I CA 2.473 63.743 61.300 -0.050 0.000 1.283 62 I CB -1.049 36.887 38.000 -0.107 0.000 0.985 62 I HN -0.140 nan 8.210 nan 0.000 0.415 63 V N 0.166 120.064 119.914 -0.027 0.000 2.216 63 V HA -0.289 3.831 4.120 0.000 0.000 0.242 63 V C 2.415 178.513 176.094 0.006 0.000 1.042 63 V CA 1.916 64.197 62.300 -0.031 0.000 0.991 63 V CB -1.076 30.730 31.823 -0.027 0.000 0.633 63 V HN 0.335 nan 8.190 nan 0.000 0.449 64 R N 0.265 120.765 120.500 -0.000 0.000 2.165 64 R HA -0.229 4.111 4.340 0.000 0.000 0.254 64 R C 2.233 178.544 176.300 0.019 0.000 1.153 64 R CA 2.350 58.438 56.100 -0.021 0.000 0.971 64 R CB -0.883 29.374 30.300 -0.072 0.000 0.878 64 R HN 0.606 nan 8.270 nan 0.000 0.449 65 I N 0.811 121.446 120.570 0.108 0.000 2.072 65 I HA -0.271 3.899 4.170 0.000 0.000 0.235 65 I C 1.900 178.265 176.117 0.414 0.000 1.058 65 I CA 1.333 62.801 61.300 0.280 0.000 1.320 65 I CB -1.769 36.559 38.000 0.546 0.000 1.047 65 I HN 0.125 nan 8.210 nan 0.000 0.397 66 N N 1.805 120.713 118.700 0.347 0.000 2.161 66 N HA -0.299 4.441 4.740 0.000 0.000 0.199 66 N C 1.914 177.599 175.510 0.292 0.000 0.990 66 N CA 2.562 55.822 53.050 0.351 0.000 0.902 66 N CB -0.579 37.936 38.487 0.046 0.000 1.074 66 N HN 0.554 nan 8.380 nan 0.000 0.556 67 A N 1.249 124.161 122.820 0.153 0.000 1.859 67 A HA -0.190 4.130 4.320 0.000 0.000 0.218 67 A C 2.495 180.150 177.584 0.119 0.000 1.242 67 A CA 3.252 55.344 52.037 0.092 0.000 0.661 67 A CB -1.369 17.650 19.000 0.031 0.000 0.842 67 A HN 0.463 nan 8.150 nan 0.000 0.455 68 A N -0.507 122.379 122.820 0.110 0.000 1.841 68 A HA -0.245 4.075 4.320 0.000 0.000 0.216 68 A C 2.583 180.456 177.584 0.482 0.000 1.199 68 A CA 2.776 54.920 52.037 0.177 0.000 0.621 68 A CB -1.797 17.181 19.000 -0.037 0.000 0.835 68 A HN 1.483 nan 8.150 nan 0.000 0.445 69 C N -0.264 119.406 119.300 0.616 0.000 2.385 69 C HA -0.164 4.296 4.460 0.000 0.000 0.275 69 C C 2.646 177.841 174.990 0.342 0.000 1.207 69 C CA 1.355 60.689 59.018 0.527 0.000 1.760 69 C CB -1.688 26.434 27.740 0.637 0.000 2.051 69 C HN 0.606 nan 8.230 nan 0.000 0.467 70 R N 0.576 121.266 120.500 0.317 0.000 2.062 70 R HA -0.077 4.263 4.340 0.000 0.000 0.229 70 R C 2.648 179.036 176.300 0.146 0.000 1.128 70 R CA 1.656 57.883 56.100 0.212 0.000 0.960 70 R CB -0.548 29.878 30.300 0.209 0.000 0.855 70 R HN 0.665 nan 8.270 nan 0.000 0.432 71 Q N -0.060 119.808 119.800 0.112 0.000 2.062 71 Q HA -0.253 4.087 4.340 0.000 0.000 0.209 71 Q C 1.922 177.907 176.000 -0.026 0.000 0.996 71 Q CA 2.133 57.934 55.803 -0.005 0.000 0.859 71 Q CB -0.262 28.411 28.738 -0.108 0.000 0.920 71 Q HN 0.559 nan 8.270 nan 0.000 0.415 72 H N -2.209 116.902 119.070 0.068 0.000 2.270 72 H HA -0.068 4.488 4.556 0.000 0.000 0.299 72 H C 1.727 177.062 175.328 0.012 0.000 1.077 72 H CA 1.498 57.565 56.048 0.032 0.000 1.294 72 H CB -0.057 29.711 29.762 0.009 0.000 1.371 72 H HN 0.429 nan 8.280 nan 0.000 0.491 73 G N -2.122 106.768 108.800 0.149 0.000 3.069 73 G HA2 0.264 4.224 3.960 0.000 0.000 0.170 73 G HA3 0.264 4.224 3.960 0.000 0.000 0.170 73 G C -0.284 174.660 174.900 0.074 0.000 1.494 73 G CA -0.178 44.970 45.100 0.079 0.000 0.737 73 G HN 0.142 nan 8.290 nan 0.000 0.992 74 L N 0.469 121.746 121.223 0.089 0.000 2.612 74 L HA 0.397 4.737 4.340 0.000 0.000 0.256 74 L C -0.255 176.702 176.870 0.145 0.000 0.949 74 L CA -1.009 53.892 54.840 0.102 0.000 0.867 74 L CB 2.215 44.316 42.059 0.070 0.000 1.417 74 L HN 0.034 nan 8.230 nan 0.000 0.414 75 N N 0.076 118.881 118.700 0.175 0.000 2.247 75 N HA -0.071 4.668 4.740 0.000 0.000 0.252 75 N C 0.572 176.176 175.510 0.158 0.000 1.259 75 N CA 0.841 54.065 53.050 0.291 0.000 0.877 75 N CB 0.110 38.760 38.487 0.271 0.000 0.959 75 N HN 0.462 nan 8.380 nan 0.000 0.432 76 Y N -0.043 120.329 120.300 0.120 0.000 2.347 76 Y HA -0.034 4.516 4.550 0.000 0.000 0.294 76 Y C 2.673 178.611 175.900 0.064 0.000 1.117 76 Y CA 0.995 59.143 58.100 0.081 0.000 1.184 76 Y CB -1.005 37.468 38.460 0.021 0.000 1.047 76 Y HN 0.488 nan 8.280 nan 0.000 0.546 77 S N -0.191 115.584 115.700 0.125 0.000 2.359 77 S HA -0.283 4.187 4.470 0.000 0.000 0.222 77 S C 2.212 176.844 174.600 0.053 0.000 1.038 77 S CA 2.300 60.516 58.200 0.028 0.000 1.051 77 S CB -1.500 61.697 63.200 -0.005 0.000 0.944 77 S HN 0.600 nan 8.310 nan 0.000 0.433 78 T N 0.451 115.049 114.554 0.073 0.000 2.516 78 T HA -0.221 4.129 4.350 0.000 0.000 0.261 78 T C 1.605 176.390 174.700 0.143 0.000 1.130 78 T CA 1.624 63.784 62.100 0.100 0.000 1.193 78 T CB -1.274 67.643 68.868 0.081 0.000 0.864 78 T HN 0.364 nan 8.240 nan 0.000 0.410 79 F N 2.475 122.340 119.950 -0.141 0.000 2.102 79 F HA 0.136 4.663 4.527 0.000 0.000 0.298 79 F C 2.213 177.914 175.800 -0.165 0.000 1.105 79 F CA 0.281 58.154 58.000 -0.211 0.000 1.239 79 F CB -1.014 37.761 39.000 -0.376 0.000 0.991 79 F HN 0.234 nan 8.300 nan 0.000 0.474 80 I N -0.546 119.874 120.570 -0.250 0.000 2.315 80 I HA -0.302 3.868 4.170 0.000 0.000 0.248 80 I C 2.427 178.569 176.117 0.042 0.000 1.117 80 I CA 1.323 62.476 61.300 -0.244 0.000 1.404 80 I CB -0.641 37.295 38.000 -0.106 0.000 1.071 80 I HN 0.125 nan 8.210 nan 0.000 0.419 81 H N 0.934 119.993 119.070 -0.019 0.000 2.321 81 H HA -0.088 4.468 4.556 0.000 0.000 0.300 81 H C 2.217 177.562 175.328 0.028 0.000 1.087 81 H CA 1.553 57.606 56.048 0.009 0.000 1.319 81 H CB -0.671 29.100 29.762 0.015 0.000 1.379 81 H HN 0.252 nan 8.280 nan 0.000 0.501 82 G N 0.725 109.581 108.800 0.094 0.000 2.480 82 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 82 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 82 G C 1.896 176.806 174.900 0.017 0.000 1.200 82 G CA 0.822 45.936 45.100 0.024 0.000 0.782 82 G HN 0.467 nan 8.290 nan 0.000 0.554 83 L N -0.003 121.294 121.223 0.124 0.000 2.010 83 L HA -0.223 4.117 4.340 0.000 0.000 0.219 83 L C 2.981 179.858 176.870 0.012 0.000 1.077 83 L CA 2.080 56.989 54.840 0.114 0.000 0.773 83 L CB -0.203 41.934 42.059 0.129 0.000 0.892 83 L HN 0.115 nan 8.230 nan 0.000 0.436 84 K N 0.062 120.448 120.400 -0.024 0.000 1.991 84 K HA -0.251 4.069 4.320 0.000 0.000 0.212 84 K C 2.056 178.597 176.600 -0.098 0.000 1.049 84 K CA 1.666 57.916 56.287 -0.061 0.000 0.932 84 K CB -0.483 31.975 32.500 -0.069 0.000 0.717 84 K HN 0.339 nan 8.250 nan 0.000 0.441 85 K N 0.911 121.216 120.400 -0.157 0.000 2.127 85 K HA -0.101 4.219 4.320 0.000 0.000 0.208 85 K C 0.346 176.901 176.600 -0.075 0.000 1.047 85 K CA 0.801 57.007 56.287 -0.136 0.000 0.927 85 K CB -0.243 32.171 32.500 -0.144 0.000 0.716 85 K HN 0.194 nan 8.250 nan 0.000 0.450 86 A N 0.987 123.774 122.820 -0.055 0.000 2.567 86 A HA -0.029 4.291 4.320 0.000 0.000 0.263 86 A C 1.289 178.855 177.584 -0.029 0.000 1.030 86 A CA 0.762 52.778 52.037 -0.035 0.000 0.833 86 A CB -0.338 18.651 19.000 -0.017 0.000 0.924 86 A HN 0.528 nan 8.150 nan 0.000 0.518 87 G N 2.302 111.085 108.800 -0.028 0.000 2.628 87 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 87 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 87 G C 0.868 175.757 174.900 -0.017 0.000 1.240 87 G CA 1.535 46.621 45.100 -0.023 0.000 0.792 87 G HN 0.876 nan 8.290 nan 0.000 0.593 88 I N 0.813 121.375 120.570 -0.014 0.000 4.050 88 I HA 0.265 4.435 4.170 0.000 0.000 0.327 88 I C -0.254 175.859 176.117 -0.007 0.000 1.473 88 I CA -0.282 61.012 61.300 -0.010 0.000 1.124 88 I CB -0.528 37.467 38.000 -0.009 0.000 1.129 88 I HN 0.415 nan 8.210 nan 0.000 0.428 89 E N 1.745 121.941 120.200 -0.008 0.000 2.279 89 E HA 0.701 5.051 4.350 0.000 0.000 0.252 89 E C -1.236 175.366 176.600 0.003 0.000 0.894 89 E CA -0.575 55.824 56.400 -0.002 0.000 0.785 89 E CB 2.430 32.126 29.700 -0.006 0.000 1.237 89 E HN -0.085 nan 8.360 nan 0.000 0.418 90 V N 2.340 122.261 119.914 0.011 0.000 2.775 90 V HA 0.406 4.526 4.120 0.000 0.000 0.295 90 V C -1.520 174.587 176.094 0.022 0.000 1.226 90 V CA -0.598 61.713 62.300 0.018 0.000 0.934 90 V CB 2.124 33.947 31.823 0.001 0.000 1.056 90 V HN 0.906 nan 8.190 nan 0.000 0.436 91 D N 2.313 122.739 120.400 0.042 0.000 2.474 91 D HA 0.262 4.902 4.640 0.000 0.000 0.199 91 D C 0.458 176.810 176.300 0.087 0.000 1.151 91 D CA -0.415 53.610 54.000 0.041 0.000 0.785 91 D CB 1.175 42.000 40.800 0.041 0.000 2.567 91 D HN 0.505 nan 8.370 nan 0.000 0.491 92 R N 2.782 123.311 120.500 0.049 0.000 2.282 92 R HA 0.149 4.489 4.340 0.000 0.000 0.195 92 R C 0.334 176.703 176.300 0.115 0.000 0.909 92 R CA -0.001 56.165 56.100 0.109 0.000 1.039 92 R CB 0.062 30.397 30.300 0.058 0.000 1.015 92 R HN 0.087 nan 8.270 nan 0.000 0.513 93 K N 1.679 122.026 120.400 -0.089 0.000 2.687 93 K HA 0.041 4.361 4.320 0.000 0.000 0.197 93 K C 0.143 177.015 176.600 0.454 0.000 1.018 93 K CA 0.319 56.454 56.287 -0.252 0.000 1.035 93 K CB -0.268 32.068 32.500 -0.274 0.000 0.834 93 K HN 0.340 nan 8.250 nan 0.000 0.496 94 N N -1.474 117.466 118.700 0.400 0.000 1.862 94 N HA 0.078 4.818 4.740 0.000 0.000 0.235 94 N C 1.177 176.912 175.510 0.373 0.000 1.398 94 N CA -0.019 53.248 53.050 0.363 0.000 0.779 94 N CB 0.420 39.049 38.487 0.236 0.000 1.086 94 N HN 0.000 nan 8.380 nan 0.000 0.490 95 L N 1.203 122.673 121.223 0.411 0.000 2.012 95 L HA -0.124 4.216 4.340 0.000 0.000 0.210 95 L C 2.522 179.666 176.870 0.457 0.000 1.073 95 L CA 1.935 57.146 54.840 0.619 0.000 0.748 95 L CB -0.567 41.860 42.059 0.613 0.000 0.891 95 L HN 0.091 nan 8.230 nan 0.000 0.431 96 A N 0.770 123.781 122.820 0.318 0.000 1.829 96 A HA -0.273 4.047 4.320 0.000 0.000 0.216 96 A C 1.761 179.342 177.584 -0.005 0.000 1.207 96 A CA 2.116 54.202 52.037 0.082 0.000 0.622 96 A CB -1.021 18.083 19.000 0.173 0.000 0.846 96 A HN 0.453 nan 8.150 nan 0.000 0.447 97 D N 0.042 120.482 120.400 0.067 0.000 2.565 97 D HA -0.258 4.382 4.640 0.000 0.000 0.189 97 D C 1.675 177.997 176.300 0.038 0.000 1.052 97 D CA 1.793 55.806 54.000 0.021 0.000 0.889 97 D CB -0.478 40.401 40.800 0.133 0.000 0.911 97 D HN 0.273 nan 8.370 nan 0.000 0.464 98 L N 0.253 121.547 121.223 0.119 0.000 1.973 98 L HA -0.082 4.258 4.340 0.000 0.000 0.208 98 L C 2.653 179.590 176.870 0.113 0.000 1.073 98 L CA 1.765 56.717 54.840 0.186 0.000 0.746 98 L CB -1.569 40.729 42.059 0.398 0.000 0.891 98 L HN 0.124 nan 8.230 nan 0.000 0.433 99 A N -0.166 122.527 122.820 -0.211 0.000 1.958 99 A HA -0.199 4.121 4.320 0.000 0.000 0.221 99 A C 2.289 179.813 177.584 -0.100 0.000 1.178 99 A CA 2.276 54.105 52.037 -0.347 0.000 0.642 99 A CB -0.911 17.387 19.000 -1.169 0.000 0.816 99 A HN 0.296 nan 8.150 nan 0.000 0.453 100 V N 1.385 121.224 119.914 -0.124 0.000 2.232 100 V HA -0.346 3.774 4.120 0.000 0.000 0.237 100 V C 2.583 178.668 176.094 -0.015 0.000 1.035 100 V CA 2.243 64.502 62.300 -0.067 0.000 0.988 100 V CB -1.409 30.366 31.823 -0.080 0.000 0.636 100 V HN 0.806 nan 8.190 nan 0.000 0.456 101 R N 1.498 121.997 120.500 -0.003 0.000 2.153 101 R HA -0.195 4.145 4.340 0.000 0.000 0.252 101 R C 0.636 176.959 176.300 0.037 0.000 1.158 101 R CA 2.167 58.277 56.100 0.017 0.000 0.975 101 R CB -0.258 30.058 30.300 0.027 0.000 0.871 101 R HN 0.545 nan 8.270 nan 0.000 0.450 102 E N -0.082 120.157 120.200 0.065 0.000 2.302 102 E HA 0.235 4.585 4.350 0.000 0.000 0.263 102 E C -2.072 174.593 176.600 0.107 0.000 0.897 102 E CA -2.802 53.643 56.400 0.075 0.000 0.809 102 E CB 1.964 31.708 29.700 0.074 0.000 1.270 102 E HN -0.108 nan 8.360 nan 0.000 0.410 103 P HA -0.322 nan 4.420 nan 0.000 0.214 103 P C 0.782 178.170 177.300 0.148 0.000 1.172 103 P CA 1.695 64.863 63.100 0.112 0.000 0.925 103 P CB 0.442 32.183 31.700 0.068 0.000 0.793 104 Q N -0.340 119.519 119.800 0.099 0.000 2.014 104 Q HA -0.132 4.208 4.340 0.000 0.000 0.207 104 Q C 2.481 178.532 176.000 0.086 0.000 0.993 104 Q CA 1.480 57.330 55.803 0.078 0.000 0.850 104 Q CB -1.387 27.380 28.738 0.048 0.000 0.916 104 Q HN -0.029 nan 8.270 nan 0.000 0.417 105 V N 0.474 120.444 119.914 0.094 0.000 2.240 105 V HA -0.355 3.765 4.120 0.000 0.000 0.257 105 V C 1.995 178.166 176.094 0.129 0.000 1.067 105 V CA 2.431 64.796 62.300 0.108 0.000 1.067 105 V CB -0.541 31.366 31.823 0.140 0.000 0.683 105 V HN 0.334 nan 8.190 nan 0.000 0.461 106 F N 0.080 120.035 119.950 0.008 0.000 2.084 106 F HA -0.025 4.502 4.527 0.000 0.000 0.296 106 F C 2.216 177.874 175.800 -0.236 0.000 1.111 106 F CA 1.295 59.245 58.000 -0.083 0.000 1.224 106 F CB -1.170 37.840 39.000 0.017 0.000 0.991 106 F HN 0.185 nan 8.300 nan 0.000 0.471 107 A N 0.657 123.521 122.820 0.074 0.000 1.883 107 A HA -0.389 3.931 4.320 0.000 0.000 0.232 107 A C 2.204 179.664 177.584 -0.206 0.000 1.671 107 A CA 3.007 55.041 52.037 -0.005 0.000 0.748 107 A CB -1.374 17.692 19.000 0.111 0.000 0.850 107 A HN 0.536 nan 8.150 nan 0.000 0.488 108 E N 0.570 120.686 120.200 -0.141 0.000 2.046 108 E HA -0.105 4.245 4.350 0.000 0.000 0.190 108 E C 1.998 178.433 176.600 -0.275 0.000 0.982 108 E CA 1.420 57.719 56.400 -0.168 0.000 0.800 108 E CB -1.252 28.393 29.700 -0.090 0.000 0.756 108 E HN 0.624 nan 8.360 nan 0.000 0.449 109 L N 0.877 121.909 121.223 -0.317 0.000 2.085 109 L HA -0.284 4.056 4.340 0.000 0.000 0.218 109 L C 2.699 179.248 176.870 -0.536 0.000 1.080 109 L CA 1.962 56.563 54.840 -0.399 0.000 0.776 109 L CB -0.846 40.883 42.059 -0.550 0.000 0.891 109 L HN 0.026 nan 8.230 nan 0.000 0.437 110 V N 0.181 119.646 119.914 -0.748 0.000 2.214 110 V HA -0.344 3.776 4.120 0.000 0.000 0.244 110 V C 2.437 178.273 176.094 -0.429 0.000 1.045 110 V CA 2.213 64.058 62.300 -0.758 0.000 0.993 110 V CB -1.058 30.275 31.823 -0.818 0.000 0.633 110 V HN 0.721 nan 8.190 nan 0.000 0.449 111 E N 1.024 121.036 120.200 -0.314 0.000 2.240 111 E HA -0.434 3.916 4.350 0.000 0.000 0.236 111 E C 2.283 178.784 176.600 -0.166 0.000 1.085 111 E CA 2.679 58.968 56.400 -0.185 0.000 0.979 111 E CB -0.622 28.998 29.700 -0.133 0.000 0.845 111 E HN 0.523 nan 8.360 nan 0.000 0.483 112 R N 0.729 121.126 120.500 -0.172 0.000 2.061 112 R HA -0.072 4.269 4.340 0.000 0.000 0.230 112 R C 2.711 178.928 176.300 -0.140 0.000 1.140 112 R CA 1.485 57.507 56.100 -0.131 0.000 0.940 112 R CB -0.528 29.706 30.300 -0.110 0.000 0.839 112 R HN 0.373 nan 8.270 nan 0.000 0.429 113 A N 2.582 125.289 122.820 -0.188 0.000 1.915 113 A HA -0.332 3.988 4.320 0.000 0.000 0.220 113 A C 2.015 179.530 177.584 -0.114 0.000 1.198 113 A CA 2.447 54.396 52.037 -0.146 0.000 0.647 113 A CB -0.842 18.031 19.000 -0.212 0.000 0.825 113 A HN 0.565 nan 8.150 nan 0.000 0.456 114 K N -0.329 119.977 120.400 -0.157 0.000 2.044 114 K HA -0.106 4.214 4.320 0.000 0.000 0.210 114 K C 2.121 178.681 176.600 -0.067 0.000 1.049 114 K CA 1.783 58.010 56.287 -0.100 0.000 0.927 114 K CB -0.784 31.651 32.500 -0.107 0.000 0.713 114 K HN 0.349 nan 8.250 nan 0.000 0.443 115 A N 2.161 124.934 122.820 -0.078 0.000 1.849 115 A HA -0.163 4.157 4.320 0.000 0.000 0.217 115 A C 2.655 180.210 177.584 -0.048 0.000 1.202 115 A CA 2.835 54.838 52.037 -0.057 0.000 0.629 115 A CB -1.375 17.588 19.000 -0.062 0.000 0.834 115 A HN 0.598 nan 8.150 nan 0.000 0.447 116 A N -1.111 121.676 122.820 -0.055 0.000 1.923 116 A HA -0.364 3.956 4.320 0.000 0.000 0.222 116 A C 2.118 179.673 177.584 -0.047 0.000 1.258 116 A CA 2.394 54.400 52.037 -0.052 0.000 0.670 116 A CB -0.865 18.100 19.000 -0.058 0.000 0.834 116 A HN 0.654 nan 8.150 nan 0.000 0.470 117 Q N -0.926 118.850 119.800 -0.039 0.000 1.927 117 Q HA 0.146 4.486 4.340 0.000 0.000 0.210 117 Q C 1.178 177.170 176.000 -0.012 0.000 1.001 117 Q CA 1.604 57.397 55.803 -0.018 0.000 0.862 117 Q CB -0.771 27.974 28.738 0.012 0.000 0.934 117 Q HN 0.855 nan 8.270 nan 0.000 0.420 118 G N 0.000 108.792 108.800 -0.013 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925