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 3mw6_1_A DATA FIRST_RESID 3 DATA SEQUENCE QETALGAALK SAVQTXSKKK QTEXIADHIY GKYDVFKRFK PLALGIDQDL DATA SEQUENCE IAALPQYDAA LIARVLANHC RRPRYLKALA RGGKRFDLNN RFKGEVTPEE DATA SEQUENCE QAIAQNHPFV QQALQQQSAQ AA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 3 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 3 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 4 E N 1.670 121.870 120.200 -0.001 0.000 2.259 4 E HA 0.361 4.711 4.350 -0.001 0.000 0.281 4 E C -1.080 175.519 176.600 -0.002 0.000 1.027 4 E CA 0.011 56.410 56.400 -0.001 0.000 0.838 4 E CB 1.411 31.111 29.700 -0.000 0.000 1.066 4 E HN 0.355 nan 8.360 nan 0.000 0.401 5 T N 3.174 117.726 114.554 -0.003 0.000 2.934 5 T HA 0.362 4.711 4.350 -0.001 0.000 0.283 5 T C 1.077 175.774 174.700 -0.005 0.000 1.005 5 T CA -0.034 62.063 62.100 -0.004 0.000 1.041 5 T CB 1.520 70.385 68.868 -0.005 0.000 1.042 5 T HN 0.662 nan 8.240 nan 0.000 0.505 6 A N 1.695 124.511 122.820 -0.007 0.000 1.908 6 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 6 A C 2.169 179.747 177.584 -0.011 0.000 1.181 6 A CA 1.164 53.196 52.037 -0.009 0.000 0.627 6 A CB -0.797 18.197 19.000 -0.009 0.000 0.818 6 A HN 0.770 nan 8.150 nan 0.000 0.445 7 L N -0.491 120.725 121.223 -0.011 0.000 2.046 7 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 7 L C 2.505 179.368 176.870 -0.011 0.000 1.077 7 L CA 2.035 56.867 54.840 -0.013 0.000 0.747 7 L CB -1.174 40.879 42.059 -0.011 0.000 0.896 7 L HN 0.459 nan 8.230 nan 0.000 0.432 8 G N -0.722 108.073 108.800 -0.008 0.000 2.446 8 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 8 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 8 G C 1.664 176.560 174.900 -0.006 0.000 1.168 8 G CA 0.876 45.972 45.100 -0.006 0.000 0.771 8 G HN 0.565 nan 8.290 nan 0.000 0.551 9 A N 0.976 123.793 122.820 -0.006 0.000 1.930 9 A HA 0.336 4.655 4.320 -0.001 0.000 0.217 9 A C 2.768 180.347 177.584 -0.008 0.000 1.175 9 A CA 2.136 54.170 52.037 -0.004 0.000 0.627 9 A CB -0.643 18.356 19.000 -0.002 0.000 0.815 9 A HN 0.773 nan 8.150 nan 0.000 0.443 10 A N -0.482 122.329 122.820 -0.015 0.000 1.968 10 A HA 0.060 4.379 4.320 -0.001 0.000 0.217 10 A C 2.102 179.672 177.584 -0.024 0.000 1.169 10 A CA 1.294 53.315 52.037 -0.026 0.000 0.638 10 A CB -0.441 18.538 19.000 -0.034 0.000 0.812 10 A HN 0.493 nan 8.150 nan 0.000 0.446 11 L N -0.181 121.031 121.223 -0.017 0.000 1.994 11 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 11 L C 2.167 179.032 176.870 -0.009 0.000 1.071 11 L CA 2.475 57.306 54.840 -0.014 0.000 0.745 11 L CB -0.939 41.114 42.059 -0.010 0.000 0.892 11 L HN 0.363 nan 8.230 nan 0.000 0.431 12 K N -0.258 120.139 120.400 -0.004 0.000 2.044 12 K HA -0.173 4.147 4.320 -0.001 0.000 0.210 12 K C 2.143 178.747 176.600 0.006 0.000 1.049 12 K CA 1.993 58.282 56.287 0.002 0.000 0.927 12 K CB -0.181 32.322 32.500 0.004 0.000 0.713 12 K HN 0.278 nan 8.250 nan 0.000 0.443 13 S N 0.427 116.130 115.700 0.004 0.000 2.359 13 S HA -0.196 4.274 4.470 -0.001 0.000 0.224 13 S C 2.085 176.689 174.600 0.007 0.000 1.035 13 S CA 1.301 59.507 58.200 0.011 0.000 1.018 13 S CB -0.369 62.830 63.200 -0.002 0.000 0.876 13 S HN 0.479 nan 8.310 nan 0.000 0.448 14 A N 1.169 123.980 122.820 -0.014 0.000 1.883 14 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 14 A C 2.358 179.942 177.584 0.000 0.000 1.186 14 A CA 1.782 53.808 52.037 -0.018 0.000 0.624 14 A CB -1.112 17.872 19.000 -0.028 0.000 0.822 14 A HN 0.337 nan 8.150 nan 0.000 0.444 15 V N -0.111 119.804 119.914 0.001 0.000 2.282 15 V HA -0.365 3.754 4.120 -0.001 0.000 0.249 15 V C 2.677 178.780 176.094 0.014 0.000 1.057 15 V CA 2.446 64.749 62.300 0.006 0.000 1.032 15 V CB -0.917 30.908 31.823 0.005 0.000 0.645 15 V HN 0.662 nan 8.190 nan 0.000 0.447 16 Q N -0.072 119.740 119.800 0.020 0.000 2.170 16 Q HA -0.116 4.223 4.340 -0.001 0.000 0.203 16 Q C 1.428 177.452 176.000 0.039 0.000 0.976 16 Q CA 1.500 57.321 55.803 0.029 0.000 0.858 16 Q CB -0.276 28.483 28.738 0.035 0.000 0.907 16 Q HN 0.882 nan 8.270 nan 0.000 0.433 20 K N 3.171 123.575 120.400 0.006 0.000 2.026 20 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 20 K C 2.064 178.660 176.600 -0.007 0.000 1.048 20 K CA 1.780 58.067 56.287 0.000 0.000 0.929 20 K CB -0.201 32.299 32.500 -0.000 0.000 0.713 20 K HN 0.655 nan 8.250 nan 0.000 0.439 21 K N 0.770 121.168 120.400 -0.003 0.000 2.057 21 K HA -0.231 4.088 4.320 -0.001 0.000 0.207 21 K C 2.068 178.663 176.600 -0.008 0.000 1.049 21 K CA 1.750 58.034 56.287 -0.005 0.000 0.931 21 K CB -0.046 32.454 32.500 0.000 0.000 0.714 21 K HN -0.121 nan 8.250 nan 0.000 0.440 22 K N 1.205 121.604 120.400 -0.001 0.000 2.062 22 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 22 K C 2.156 178.751 176.600 -0.007 0.000 1.051 22 K CA 1.565 57.853 56.287 0.002 0.000 0.941 22 K CB -0.195 32.312 32.500 0.013 0.000 0.719 22 K HN 0.301 nan 8.250 nan 0.000 0.440 23 Q N -0.441 119.356 119.800 -0.005 0.000 2.135 23 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 23 Q C 1.336 177.258 176.000 -0.130 0.000 0.981 23 Q CA 2.126 57.912 55.803 -0.028 0.000 0.856 23 Q CB -0.093 28.654 28.738 0.015 0.000 0.902 23 Q HN 0.383 nan 8.270 nan 0.000 0.425 24 T N 0.783 115.284 114.554 -0.089 0.000 2.777 24 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 24 T C 0.358 175.002 174.700 -0.094 0.000 1.040 24 T CA 0.933 62.972 62.100 -0.101 0.000 1.141 24 T CB -0.120 68.716 68.868 -0.053 0.000 0.868 24 T HN 0.394 nan 8.240 nan 0.000 0.444 28 A N 1.080 123.813 122.820 -0.145 0.000 1.877 28 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 28 A C 1.697 179.336 177.584 0.091 0.000 1.186 28 A CA 2.468 54.493 52.037 -0.021 0.000 0.620 28 A CB -0.527 18.538 19.000 0.109 0.000 0.822 28 A HN 0.439 nan 8.150 nan 0.000 0.443 29 D N -1.328 119.118 120.400 0.075 0.000 2.123 29 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 29 D C 1.714 178.049 176.300 0.058 0.000 0.992 29 D CA 1.815 55.868 54.000 0.089 0.000 0.833 29 D CB -0.644 40.191 40.800 0.059 0.000 0.954 29 D HN 0.750 nan 8.370 nan 0.000 0.455 30 H N 0.309 119.357 119.070 -0.037 0.000 2.289 30 H HA -0.069 4.487 4.556 -0.000 0.000 0.296 30 H C 2.204 177.477 175.328 -0.091 0.000 1.091 30 H CA 1.633 57.660 56.048 -0.036 0.000 1.274 30 H CB -0.346 29.435 29.762 0.031 0.000 1.364 30 H HN 0.072 nan 8.280 nan 0.000 0.490 31 I N -0.593 119.936 120.570 -0.068 0.000 2.202 31 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 31 I C 1.630 177.597 176.117 -0.250 0.000 1.091 31 I CA 1.335 62.506 61.300 -0.216 0.000 1.368 31 I CB -0.253 37.369 38.000 -0.629 0.000 1.058 31 I HN 0.359 nan 8.210 nan 0.000 0.410 32 Y N 0.148 120.381 120.300 -0.111 0.000 2.439 32 Y HA -0.087 4.461 4.550 -0.003 0.000 0.292 32 Y C 2.450 178.322 175.900 -0.046 0.000 1.130 32 Y CA 0.875 58.956 58.100 -0.033 0.000 1.254 32 Y CB -0.420 38.040 38.460 -0.000 0.000 1.000 32 Y HN 0.138 nan 8.280 nan 0.000 0.554 33 G N -0.271 108.539 108.800 0.015 0.000 2.411 33 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.213 33 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.213 33 G C 1.576 176.371 174.900 -0.175 0.000 1.166 33 G CA 0.567 45.629 45.100 -0.064 0.000 0.802 33 G HN 0.286 nan 8.290 nan 0.000 0.533 34 K N -0.898 119.282 120.400 -0.366 0.000 2.166 34 K HA 0.141 4.460 4.320 -0.001 0.000 0.201 34 K C -0.378 175.927 176.600 -0.493 0.000 1.052 34 K CA -0.031 55.921 56.287 -0.560 0.000 0.969 34 K CB 0.022 31.918 32.500 -1.006 0.000 0.761 34 K HN 0.324 nan 8.250 nan 0.000 0.459 35 Y N 1.313 121.581 120.300 -0.055 0.000 2.342 35 Y HA 0.123 4.674 4.550 0.001 0.000 0.338 35 Y C 0.188 176.129 175.900 0.067 0.000 0.965 35 Y CA -0.950 57.172 58.100 0.037 0.000 1.159 35 Y CB 1.779 40.321 38.460 0.136 0.000 1.157 35 Y HN 0.069 nan 8.280 nan 0.000 0.486 36 D N 1.377 121.882 120.400 0.175 0.000 2.178 36 D HA -0.189 4.450 4.640 -0.001 0.000 0.201 36 D C 2.157 178.494 176.300 0.061 0.000 0.980 36 D CA 1.665 55.726 54.000 0.101 0.000 0.842 36 D CB 0.172 41.004 40.800 0.052 0.000 0.948 36 D HN 0.508 nan 8.370 nan 0.000 0.472 37 V N -1.659 118.278 119.914 0.038 0.000 2.490 37 V HA -0.237 3.883 4.120 -0.001 0.000 0.250 37 V C 1.846 177.788 176.094 -0.255 0.000 1.061 37 V CA 1.384 63.603 62.300 -0.136 0.000 1.064 37 V CB -0.993 30.724 31.823 -0.176 0.000 0.670 37 V HN 0.067 nan 8.190 nan 0.000 0.461 38 F N 0.938 120.805 119.950 -0.140 0.000 2.149 38 F HA 0.116 4.641 4.527 -0.003 0.000 0.294 38 F C 2.601 178.349 175.800 -0.087 0.000 1.095 38 F CA 1.974 59.779 58.000 -0.326 0.000 1.276 38 F CB -0.394 38.246 39.000 -0.600 0.000 1.023 38 F HN 0.042 nan 8.300 nan 0.000 0.480 39 K N 0.313 120.869 120.400 0.260 0.000 2.147 39 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 39 K C 1.602 178.372 176.600 0.283 0.000 1.049 39 K CA 1.314 57.788 56.287 0.312 0.000 0.936 39 K CB 0.032 32.660 32.500 0.214 0.000 0.722 39 K HN 0.013 nan 8.250 nan 0.000 0.446 40 R N -0.420 120.195 120.500 0.192 0.000 2.393 40 R HA 0.170 4.509 4.340 -0.001 0.000 0.244 40 R C -0.653 175.838 176.300 0.318 0.000 0.920 40 R CA -0.111 56.117 56.100 0.214 0.000 1.076 40 R CB -0.218 30.124 30.300 0.069 0.000 1.119 40 R HN 0.148 nan 8.270 nan 0.000 0.524 41 F N 0.470 120.528 119.950 0.180 0.000 2.866 41 F HA -0.339 4.187 4.527 -0.001 0.000 0.254 41 F C -0.101 175.760 175.800 0.102 0.000 1.009 41 F CA 0.777 58.916 58.000 0.231 0.000 0.907 41 F CB -1.189 37.923 39.000 0.188 0.000 0.859 41 F HN -0.058 nan 8.300 nan 0.000 0.842 42 K N 0.687 121.138 120.400 0.085 0.000 2.098 42 K HA 0.427 4.747 4.320 -0.001 0.000 0.261 42 K C -2.244 174.432 176.600 0.127 0.000 0.987 42 K CA -1.854 54.420 56.287 -0.022 0.000 0.916 42 K CB 0.585 32.860 32.500 -0.376 0.000 1.039 42 K HN -0.171 nan 8.250 nan 0.000 0.455 43 P HA -0.046 nan 4.420 nan 0.000 0.261 43 P C -0.857 176.586 177.300 0.239 0.000 1.183 43 P CA 0.412 63.595 63.100 0.139 0.000 0.761 43 P CB 0.338 32.091 31.700 0.088 0.000 0.785 44 L N 2.521 123.892 121.223 0.247 0.000 2.312 44 L HA 0.488 4.827 4.340 -0.001 0.000 0.281 44 L C 0.980 177.903 176.870 0.088 0.000 1.070 44 L CA -0.971 53.923 54.840 0.091 0.000 0.805 44 L CB 0.835 42.860 42.059 -0.056 0.000 1.174 44 L HN 0.358 nan 8.230 nan 0.000 0.434 45 A N 2.950 125.802 122.820 0.055 0.000 2.483 45 A HA 0.187 4.506 4.320 -0.001 0.000 0.238 45 A C -0.156 177.444 177.584 0.027 0.000 1.070 45 A CA -0.464 51.594 52.037 0.035 0.000 0.770 45 A CB 0.164 19.177 19.000 0.022 0.000 1.008 45 A HN 0.641 nan 8.150 nan 0.000 0.497 46 L N 2.067 123.303 121.223 0.023 0.000 2.653 46 L HA 0.332 4.671 4.340 -0.001 0.000 0.288 46 L C 1.346 178.222 176.870 0.011 0.000 1.243 46 L CA 2.195 57.046 54.840 0.018 0.000 0.906 46 L CB -0.203 41.863 42.059 0.012 0.000 1.154 46 L HN 1.785 nan 8.230 nan 0.000 0.498 47 G N 3.888 112.694 108.800 0.010 0.000 2.143 47 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.249 47 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.249 47 G C 0.810 175.709 174.900 -0.001 0.000 0.981 47 G CA 0.429 45.531 45.100 0.004 0.000 0.665 47 G HN 0.767 nan 8.290 nan 0.000 0.528 48 I N 1.913 122.483 120.570 -0.000 0.000 2.361 48 I HA -0.089 4.080 4.170 -0.001 0.000 0.251 48 I C 2.640 178.754 176.117 -0.005 0.000 1.133 48 I CA 2.371 63.667 61.300 -0.006 0.000 1.413 48 I CB -0.146 37.849 38.000 -0.009 0.000 1.073 48 I HN 0.487 nan 8.210 nan 0.000 0.424 49 D N -0.286 120.114 120.400 -0.001 0.000 2.106 49 D HA -0.291 4.348 4.640 -0.001 0.000 0.191 49 D C 1.665 177.954 176.300 -0.018 0.000 0.997 49 D CA 1.494 55.487 54.000 -0.012 0.000 0.834 49 D CB -0.755 40.040 40.800 -0.007 0.000 0.956 49 D HN 0.384 nan 8.370 nan 0.000 0.448 50 Q N 0.593 120.386 119.800 -0.012 0.000 2.124 50 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 50 Q C 1.849 177.840 176.000 -0.015 0.000 0.977 50 Q CA 1.197 56.993 55.803 -0.011 0.000 0.850 50 Q CB -0.324 28.411 28.738 -0.006 0.000 0.901 50 Q HN 0.508 nan 8.270 nan 0.000 0.429 51 D N 0.541 120.928 120.400 -0.021 0.000 2.117 51 D HA -0.092 4.547 4.640 -0.001 0.000 0.197 51 D C 2.161 178.435 176.300 -0.043 0.000 0.987 51 D CA 0.635 54.618 54.000 -0.029 0.000 0.829 51 D CB -0.150 40.626 40.800 -0.040 0.000 0.961 51 D HN 0.200 nan 8.370 nan 0.000 0.460 52 L N 0.435 121.620 121.223 -0.063 0.000 2.046 52 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 52 L C 2.564 179.418 176.870 -0.027 0.000 1.077 52 L CA 0.692 55.485 54.840 -0.078 0.000 0.747 52 L CB -0.257 41.730 42.059 -0.120 0.000 0.896 52 L HN -0.001 nan 8.230 nan 0.000 0.432 53 I N -0.236 120.321 120.570 -0.023 0.000 2.179 53 I HA -0.309 3.860 4.170 -0.001 0.000 0.242 53 I C 2.772 178.887 176.117 -0.002 0.000 1.088 53 I CA 1.288 62.583 61.300 -0.008 0.000 1.357 53 I CB -0.390 37.604 38.000 -0.010 0.000 1.051 53 I HN 0.211 nan 8.210 nan 0.000 0.409 54 A N 0.466 123.284 122.820 -0.003 0.000 1.933 54 A HA -0.138 4.182 4.320 -0.001 0.000 0.218 54 A C 2.426 180.016 177.584 0.010 0.000 1.175 54 A CA 1.846 53.883 52.037 0.001 0.000 0.628 54 A CB -0.735 18.266 19.000 0.002 0.000 0.814 54 A HN 0.450 nan 8.150 nan 0.000 0.444 55 A N -1.112 121.723 122.820 0.025 0.000 2.119 55 A HA 0.377 4.696 4.320 -0.001 0.000 0.216 55 A C 0.986 178.601 177.584 0.052 0.000 1.152 55 A CA 0.480 52.554 52.037 0.062 0.000 0.708 55 A CB -0.213 18.860 19.000 0.121 0.000 0.805 55 A HN 0.403 nan 8.150 nan 0.000 0.460 56 L N 0.440 121.679 121.223 0.026 0.000 2.581 56 L HA 0.260 4.600 4.340 -0.001 0.000 0.241 56 L C -1.945 174.901 176.870 -0.040 0.000 1.265 56 L CA -1.319 53.517 54.840 -0.007 0.000 0.954 56 L CB 1.294 43.407 42.059 0.090 0.000 1.269 56 L HN 0.091 nan 8.230 nan 0.000 0.475 57 P HA -0.152 nan 4.420 nan 0.000 0.229 57 P C 1.068 178.287 177.300 -0.136 0.000 1.160 57 P CA 0.711 63.766 63.100 -0.076 0.000 0.777 57 P CB 0.255 31.917 31.700 -0.064 0.000 0.814 58 Q N -0.844 118.791 119.800 -0.275 0.000 2.482 58 Q HA -0.056 4.283 4.340 -0.001 0.000 0.209 58 Q C -0.559 175.134 176.000 -0.511 0.000 0.961 58 Q CA 0.708 56.250 55.803 -0.434 0.000 0.945 58 Q CB -0.573 27.797 28.738 -0.614 0.000 1.012 58 Q HN 0.246 nan 8.270 nan 0.000 0.515 59 Y N 0.271 120.522 120.300 -0.082 0.000 2.553 59 Y HA 0.339 4.888 4.550 -0.002 0.000 0.347 59 Y C -0.434 175.431 175.900 -0.058 0.000 1.019 59 Y CA -2.086 55.969 58.100 -0.076 0.000 1.032 59 Y CB 1.272 39.672 38.460 -0.100 0.000 1.284 59 Y HN -0.059 nan 8.280 nan 0.000 0.466 60 D N 1.430 121.911 120.400 0.136 0.000 2.383 60 D HA 0.208 4.848 4.640 -0.001 0.000 0.252 60 D C 0.909 177.229 176.300 0.033 0.000 1.166 60 D CA 0.334 54.367 54.000 0.055 0.000 0.879 60 D CB 1.772 42.593 40.800 0.036 0.000 1.164 60 D HN 0.799 nan 8.370 nan 0.000 0.462 61 A N 3.200 126.031 122.820 0.018 0.000 1.948 61 A HA -0.220 4.099 4.320 -0.001 0.000 0.220 61 A C 2.062 179.641 177.584 -0.008 0.000 1.177 61 A CA 2.176 54.215 52.037 0.003 0.000 0.636 61 A CB -0.329 18.671 19.000 -0.000 0.000 0.815 61 A HN 0.633 nan 8.150 nan 0.000 0.449 62 A N -0.591 122.226 122.820 -0.005 0.000 1.929 62 A HA 0.083 4.403 4.320 -0.001 0.000 0.216 62 A C 2.088 179.660 177.584 -0.020 0.000 1.176 62 A CA 1.323 53.354 52.037 -0.010 0.000 0.628 62 A CB -0.438 18.559 19.000 -0.005 0.000 0.816 62 A HN 0.475 nan 8.150 nan 0.000 0.444 63 L N -0.655 120.554 121.223 -0.024 0.000 2.240 63 L HA -0.028 4.311 4.340 -0.001 0.000 0.211 63 L C 2.272 179.097 176.870 -0.075 0.000 1.106 63 L CA 0.488 55.300 54.840 -0.045 0.000 0.793 63 L CB -0.431 41.598 42.059 -0.049 0.000 0.927 63 L HN 0.355 nan 8.230 nan 0.000 0.446 64 I N 0.337 120.864 120.570 -0.071 0.000 2.179 64 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 64 I C 2.833 178.900 176.117 -0.084 0.000 1.088 64 I CA 1.241 62.482 61.300 -0.097 0.000 1.357 64 I CB -0.397 37.561 38.000 -0.069 0.000 1.051 64 I HN 0.193 nan 8.210 nan 0.000 0.409 65 A N 0.563 123.352 122.820 -0.051 0.000 1.933 65 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 65 A C 2.465 180.029 177.584 -0.033 0.000 1.175 65 A CA 1.568 53.584 52.037 -0.036 0.000 0.628 65 A CB -0.629 18.359 19.000 -0.020 0.000 0.814 65 A HN 0.322 nan 8.150 nan 0.000 0.444 66 R N -0.343 120.137 120.500 -0.034 0.000 2.066 66 R HA -0.090 4.249 4.340 -0.001 0.000 0.232 66 R C 2.006 178.290 176.300 -0.026 0.000 1.131 66 R CA 1.776 57.862 56.100 -0.024 0.000 0.955 66 R CB -0.414 29.872 30.300 -0.024 0.000 0.851 66 R HN 0.347 nan 8.270 nan 0.000 0.432 67 V N 1.625 121.506 119.914 -0.055 0.000 2.295 67 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 67 V C 2.367 178.434 176.094 -0.045 0.000 1.049 67 V CA 1.590 63.853 62.300 -0.061 0.000 1.024 67 V CB -0.568 31.172 31.823 -0.138 0.000 0.648 67 V HN 0.333 nan 8.190 nan 0.000 0.447 68 L N 0.991 122.167 121.223 -0.078 0.000 2.042 68 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 68 L C 2.391 179.274 176.870 0.022 0.000 1.076 68 L CA 2.525 57.345 54.840 -0.033 0.000 0.749 68 L CB -0.920 41.115 42.059 -0.040 0.000 0.893 68 L HN 0.231 nan 8.230 nan 0.000 0.432 69 A N -0.824 122.000 122.820 0.006 0.000 1.929 69 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 69 A C 2.113 179.710 177.584 0.022 0.000 1.176 69 A CA 1.474 53.517 52.037 0.010 0.000 0.628 69 A CB -0.730 18.273 19.000 0.005 0.000 0.816 69 A HN 0.599 nan 8.150 nan 0.000 0.444 70 N N -0.632 118.091 118.700 0.038 0.000 2.104 70 N HA -0.216 4.523 4.740 -0.001 0.000 0.190 70 N C 1.658 177.229 175.510 0.101 0.000 1.024 70 N CA 1.919 55.004 53.050 0.058 0.000 0.853 70 N CB -0.537 37.993 38.487 0.073 0.000 1.008 70 N HN 0.837 nan 8.380 nan 0.000 0.424 71 H N -0.038 119.052 119.070 0.032 0.000 2.357 71 H HA 0.055 4.611 4.556 -0.001 0.000 0.301 71 H C 1.839 177.140 175.328 -0.045 0.000 1.082 71 H CA 1.735 57.828 56.048 0.074 0.000 1.342 71 H CB -0.208 29.570 29.762 0.025 0.000 1.389 71 H HN 0.140 nan 8.280 nan 0.000 0.511 72 C N 0.686 119.904 119.300 -0.136 0.000 2.491 72 C HA 0.103 4.563 4.460 -0.001 0.000 0.277 72 C C 2.447 177.439 174.990 0.003 0.000 1.455 72 C CA 0.379 59.225 59.018 -0.287 0.000 1.758 72 C CB -1.023 26.591 27.740 -0.209 0.000 1.745 72 C HN 0.558 nan 8.230 nan 0.000 0.558 73 R N 0.288 120.771 120.500 -0.027 0.000 2.254 73 R HA 0.103 4.442 4.340 -0.001 0.000 0.195 73 R C 0.682 176.907 176.300 -0.124 0.000 0.957 73 R CA 0.042 56.101 56.100 -0.069 0.000 1.024 73 R CB 0.113 30.368 30.300 -0.074 0.000 0.952 73 R HN 0.561 nan 8.270 nan 0.000 0.484 74 R N 1.055 121.525 120.500 -0.050 0.000 2.570 74 R HA 0.009 4.348 4.340 -0.001 0.000 0.277 74 R C -1.817 174.431 176.300 -0.087 0.000 1.039 74 R CA -1.321 54.744 56.100 -0.059 0.000 1.065 74 R CB 0.158 30.475 30.300 0.029 0.000 0.964 74 R HN -0.072 nan 8.270 nan 0.000 0.428 75 P HA -0.254 nan 4.420 nan 0.000 0.216 75 P C 1.017 178.252 177.300 -0.108 0.000 1.154 75 P CA 1.377 64.434 63.100 -0.072 0.000 0.865 75 P CB 0.068 31.790 31.700 0.037 0.000 0.789 76 R N -1.776 118.598 120.500 -0.210 0.000 2.105 76 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 76 R C 2.332 178.525 176.300 -0.177 0.000 1.135 76 R CA 1.345 57.232 56.100 -0.354 0.000 0.967 76 R CB -0.866 28.927 30.300 -0.844 0.000 0.861 76 R HN 0.138 nan 8.270 nan 0.000 0.442 77 Y N 0.956 121.183 120.300 -0.121 0.000 2.163 77 Y HA -0.124 4.425 4.550 -0.002 0.000 0.288 77 Y C 1.862 177.753 175.900 -0.015 0.000 1.136 77 Y CA 1.598 59.736 58.100 0.062 0.000 1.147 77 Y CB -0.248 38.231 38.460 0.032 0.000 0.987 77 Y HN 0.002 nan 8.280 nan 0.000 0.509 78 L N 0.172 121.352 121.223 -0.072 0.000 2.042 78 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 78 L C 2.508 179.285 176.870 -0.155 0.000 1.076 78 L CA 1.986 56.729 54.840 -0.162 0.000 0.749 78 L CB -0.601 41.331 42.059 -0.211 0.000 0.893 78 L HN 0.142 nan 8.230 nan 0.000 0.432 79 K N 0.196 120.525 120.400 -0.118 0.000 2.147 79 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 79 K C 2.129 178.667 176.600 -0.104 0.000 1.049 79 K CA 1.186 57.419 56.287 -0.089 0.000 0.936 79 K CB -0.045 32.408 32.500 -0.079 0.000 0.722 79 K HN 0.289 nan 8.250 nan 0.000 0.446 80 A N 0.848 123.581 122.820 -0.146 0.000 1.930 80 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 80 A C 2.008 179.481 177.584 -0.184 0.000 1.175 80 A CA 1.038 52.990 52.037 -0.142 0.000 0.627 80 A CB -0.470 18.450 19.000 -0.134 0.000 0.815 80 A HN 0.281 nan 8.150 nan 0.000 0.443 81 L N -0.859 120.192 121.223 -0.286 0.000 2.093 81 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 81 L C 3.031 179.837 176.870 -0.108 0.000 1.085 81 L CA 0.951 55.660 54.840 -0.218 0.000 0.755 81 L CB -0.543 41.370 42.059 -0.244 0.000 0.904 81 L HN 0.445 nan 8.230 nan 0.000 0.435 82 A N 0.090 122.856 122.820 -0.089 0.000 1.969 82 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 82 A C 2.437 179.999 177.584 -0.037 0.000 1.169 82 A CA 1.476 53.487 52.037 -0.044 0.000 0.635 82 A CB -0.516 18.466 19.000 -0.029 0.000 0.810 82 A HN 0.347 nan 8.150 nan 0.000 0.445 83 R N -0.852 119.621 120.500 -0.044 0.000 2.092 83 R HA 0.169 4.508 4.340 -0.001 0.000 0.231 83 R C 1.291 177.578 176.300 -0.021 0.000 1.119 83 R CA 1.125 57.210 56.100 -0.026 0.000 0.970 83 R CB -0.385 29.901 30.300 -0.022 0.000 0.864 83 R HN 0.739 nan 8.270 nan 0.000 0.440 84 G N -1.163 107.618 108.800 -0.031 0.000 2.584 84 G HA2 0.060 4.019 3.960 -0.001 0.000 0.229 84 G HA3 0.060 4.019 3.960 -0.001 0.000 0.229 84 G C 0.348 175.242 174.900 -0.011 0.000 1.320 84 G CA -0.373 44.711 45.100 -0.026 0.000 0.891 84 G HN 0.997 nan 8.290 nan 0.000 0.573 85 G N -1.025 107.758 108.800 -0.029 0.000 2.553 85 G HA2 0.135 4.094 3.960 -0.001 0.000 0.242 85 G HA3 0.135 4.094 3.960 -0.001 0.000 0.242 85 G C 0.099 174.951 174.900 -0.079 0.000 1.277 85 G CA 0.715 45.784 45.100 -0.052 0.000 0.910 85 G HN 1.375 nan 8.290 nan 0.000 0.576 86 K N 0.988 121.298 120.400 -0.151 0.000 2.258 86 K HA 0.370 4.690 4.320 -0.001 0.000 0.264 86 K C 0.976 177.518 176.600 -0.098 0.000 1.007 86 K CA -0.137 55.966 56.287 -0.306 0.000 0.941 86 K CB 0.721 32.708 32.500 -0.854 0.000 0.966 86 K HN 0.575 nan 8.250 nan 0.000 0.480 87 R N 0.841 121.257 120.500 -0.140 0.000 2.573 87 R HA 0.455 4.795 4.340 -0.001 0.000 0.272 87 R C -0.402 175.839 176.300 -0.098 0.000 1.009 87 R CA -0.535 55.589 56.100 0.040 0.000 1.059 87 R CB 0.711 31.031 30.300 0.034 0.000 1.112 87 R HN 0.360 nan 8.270 nan 0.000 0.517 88 F N 0.473 120.459 119.950 0.058 0.000 2.551 88 F HA 0.191 4.716 4.527 -0.003 0.000 0.316 88 F C 0.282 176.083 175.800 0.003 0.000 1.089 88 F CA -0.979 57.063 58.000 0.070 0.000 0.915 88 F CB 1.667 40.706 39.000 0.064 0.000 1.186 88 F HN 0.583 nan 8.300 nan 0.000 0.456 89 D N 1.278 121.767 120.400 0.149 0.000 2.478 89 D HA 0.165 4.804 4.640 -0.001 0.000 0.269 89 D C 1.056 177.387 176.300 0.052 0.000 1.232 89 D CA -0.468 53.570 54.000 0.064 0.000 1.059 89 D CB 0.504 41.326 40.800 0.036 0.000 1.104 89 D HN 0.509 nan 8.370 nan 0.000 0.566 90 L N -0.892 120.326 121.223 -0.007 0.000 2.261 90 L HA -0.123 4.216 4.340 -0.001 0.000 0.216 90 L C 1.005 177.933 176.870 0.096 0.000 1.114 90 L CA 0.969 55.779 54.840 -0.050 0.000 0.777 90 L CB -0.533 41.428 42.059 -0.164 0.000 0.910 90 L HN 0.359 nan 8.230 nan 0.000 0.440 91 N N 0.057 118.815 118.700 0.097 0.000 2.276 91 N HA -0.022 4.718 4.740 -0.001 0.000 0.212 91 N C 0.195 175.772 175.510 0.113 0.000 1.127 91 N CA 0.063 53.179 53.050 0.110 0.000 0.834 91 N CB 0.028 38.559 38.487 0.074 0.000 1.014 91 N HN 0.133 nan 8.380 nan 0.000 0.491 92 N N 1.064 119.857 118.700 0.155 0.000 2.725 92 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 92 N C -0.922 174.735 175.510 0.244 0.000 1.103 92 N CA 0.673 53.859 53.050 0.227 0.000 0.707 92 N CB -0.630 37.935 38.487 0.129 0.000 1.043 92 N HN 0.419 nan 8.380 nan 0.000 0.553 93 R N -0.346 120.243 120.500 0.148 0.000 2.664 93 R HA 0.345 4.684 4.340 -0.001 0.000 0.286 93 R C 0.194 176.455 176.300 -0.066 0.000 0.967 93 R CA -0.814 55.272 56.100 -0.024 0.000 0.933 93 R CB 0.594 30.870 30.300 -0.039 0.000 1.146 93 R HN -0.107 nan 8.270 nan 0.000 0.468 94 F N 1.891 121.669 119.950 -0.286 0.000 2.623 94 F HA -0.022 4.507 4.527 0.003 0.000 0.386 94 F C 0.905 176.557 175.800 -0.247 0.000 1.068 94 F CA 0.553 58.291 58.000 -0.437 0.000 1.265 94 F CB -0.002 38.811 39.000 -0.312 0.000 1.026 94 F HN 0.307 nan 8.300 nan 0.000 0.568 95 K N 2.410 122.779 120.400 -0.052 0.000 2.793 95 K HA 0.478 4.798 4.320 -0.001 0.000 0.269 95 K C -0.080 176.486 176.600 -0.057 0.000 1.124 95 K CA 0.201 56.470 56.287 -0.031 0.000 1.074 95 K CB 0.586 33.082 32.500 -0.006 0.000 1.322 95 K HN 0.948 nan 8.250 nan 0.000 0.532 96 G N 2.351 111.109 108.800 -0.071 0.000 2.681 96 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.220 96 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.220 96 G C -1.162 173.667 174.900 -0.117 0.000 1.353 96 G CA 0.083 45.139 45.100 -0.073 0.000 0.872 96 G HN 0.655 nan 8.290 nan 0.000 0.557 97 E N -2.154 117.994 120.200 -0.086 0.000 2.454 97 E HA 0.568 4.918 4.350 -0.001 0.000 0.279 97 E C -1.017 175.554 176.600 -0.048 0.000 1.029 97 E CA -0.803 55.540 56.400 -0.094 0.000 0.831 97 E CB 1.442 31.071 29.700 -0.118 0.000 1.405 97 E HN 1.029 nan 8.360 nan 0.000 0.463 98 V N 1.859 121.747 119.914 -0.043 0.000 2.432 98 V HA 0.224 4.344 4.120 -0.001 0.000 0.271 98 V C 0.718 176.795 176.094 -0.030 0.000 1.046 98 V CA -0.073 62.210 62.300 -0.028 0.000 0.945 98 V CB 0.593 32.396 31.823 -0.032 0.000 0.992 98 V HN 0.806 nan 8.190 nan 0.000 0.471 99 T N 3.800 118.343 114.554 -0.019 0.000 2.860 99 T HA 0.219 4.569 4.350 -0.001 0.000 0.299 99 T C -1.641 173.050 174.700 -0.014 0.000 1.045 99 T CA -1.456 60.634 62.100 -0.017 0.000 1.071 99 T CB 1.018 69.880 68.868 -0.009 0.000 0.985 99 T HN 0.425 nan 8.240 nan 0.000 0.537 100 P HA -0.125 nan 4.420 nan 0.000 0.216 100 P C 1.497 178.795 177.300 -0.003 0.000 1.150 100 P CA 1.168 64.262 63.100 -0.010 0.000 0.843 100 P CB 0.062 31.756 31.700 -0.009 0.000 0.787 101 E N 0.470 120.671 120.200 0.000 0.000 2.047 101 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 101 E C 1.711 178.318 176.600 0.012 0.000 0.987 101 E CA 1.194 57.598 56.400 0.007 0.000 0.799 101 E CB -0.337 29.368 29.700 0.009 0.000 0.752 101 E HN 0.264 nan 8.360 nan 0.000 0.449 102 E N 0.540 120.746 120.200 0.009 0.000 2.077 102 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 102 E C 2.233 178.836 176.600 0.006 0.000 0.989 102 E CA 1.286 57.694 56.400 0.013 0.000 0.800 102 E CB -0.147 29.558 29.700 0.009 0.000 0.746 102 E HN 0.359 nan 8.360 nan 0.000 0.452 103 Q N 0.594 120.392 119.800 -0.004 0.000 2.084 103 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 103 Q C 2.175 178.177 176.000 0.004 0.000 0.978 103 Q CA 1.454 57.251 55.803 -0.010 0.000 0.844 103 Q CB -0.128 28.601 28.738 -0.015 0.000 0.898 103 Q HN 0.267 nan 8.270 nan 0.000 0.426 104 A N 0.504 123.329 122.820 0.009 0.000 1.933 104 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 104 A C 1.961 179.564 177.584 0.031 0.000 1.175 104 A CA 1.222 53.268 52.037 0.016 0.000 0.628 104 A CB -0.567 18.440 19.000 0.012 0.000 0.814 104 A HN 0.484 nan 8.150 nan 0.000 0.444 105 I N -0.456 120.138 120.570 0.039 0.000 2.315 105 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 105 I C 2.907 179.086 176.117 0.105 0.000 1.117 105 I CA 0.969 62.308 61.300 0.065 0.000 1.404 105 I CB -0.192 37.849 38.000 0.067 0.000 1.071 105 I HN 0.349 nan 8.210 nan 0.000 0.419 106 A N -0.211 122.653 122.820 0.074 0.000 1.898 106 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 106 A C 2.252 179.886 177.584 0.083 0.000 1.181 106 A CA 1.368 53.447 52.037 0.069 0.000 0.620 106 A CB -0.570 18.422 19.000 -0.013 0.000 0.819 106 A HN 0.410 nan 8.150 nan 0.000 0.442 107 Q N -0.332 119.498 119.800 0.051 0.000 2.181 107 Q HA -0.151 4.188 4.340 -0.001 0.000 0.205 107 Q C 0.938 176.975 176.000 0.061 0.000 0.980 107 Q CA 1.556 57.384 55.803 0.042 0.000 0.862 107 Q CB -0.031 28.720 28.738 0.022 0.000 0.905 107 Q HN 0.641 nan 8.270 nan 0.000 0.429 108 N N -0.719 118.025 118.700 0.074 0.000 2.280 108 N HA -0.054 4.685 4.740 -0.001 0.000 0.192 108 N C -0.315 175.248 175.510 0.088 0.000 1.109 108 N CA 0.177 53.263 53.050 0.059 0.000 0.855 108 N CB 0.185 38.691 38.487 0.033 0.000 0.974 108 N HN 0.221 nan 8.380 nan 0.000 0.482 109 H N 2.277 121.374 119.070 0.046 0.000 2.929 109 H HA 0.060 4.616 4.556 -0.001 0.000 0.317 109 H C -1.394 173.984 175.328 0.083 0.000 1.031 109 H CA -1.072 55.027 56.048 0.085 0.000 1.466 109 H CB 1.533 31.361 29.762 0.111 0.000 1.482 109 H HN -0.087 nan 8.280 nan 0.000 0.561 110 P HA -0.210 nan 4.420 nan 0.000 0.216 110 P C 1.217 178.570 177.300 0.087 0.000 1.154 110 P CA 1.473 64.593 63.100 0.032 0.000 0.865 110 P CB -0.073 31.562 31.700 -0.109 0.000 0.789 111 F N -1.529 118.633 119.950 0.353 0.000 2.293 111 F HA -0.125 4.401 4.527 -0.001 0.000 0.300 111 F C 2.274 178.109 175.800 0.058 0.000 1.086 111 F CA 0.945 59.040 58.000 0.158 0.000 1.375 111 F CB -1.139 37.918 39.000 0.095 0.000 1.045 111 F HN -0.239 nan 8.300 nan 0.000 0.516 112 V N -0.605 119.448 119.914 0.231 0.000 2.407 112 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 112 V C 2.336 178.467 176.094 0.061 0.000 1.041 112 V CA 1.260 63.621 62.300 0.102 0.000 1.040 112 V CB -0.543 31.329 31.823 0.081 0.000 0.671 112 V HN 0.232 nan 8.190 nan 0.000 0.455 113 Q N 0.041 119.878 119.800 0.061 0.000 2.077 113 Q HA -0.307 4.032 4.340 -0.001 0.000 0.206 113 Q C 2.178 178.176 176.000 -0.004 0.000 0.989 113 Q CA 2.138 57.952 55.803 0.018 0.000 0.853 113 Q CB -0.441 28.299 28.738 0.004 0.000 0.907 113 Q HN 0.744 nan 8.270 nan 0.000 0.418 114 Q N -0.025 119.764 119.800 -0.017 0.000 1.967 114 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 114 Q C 2.052 178.046 176.000 -0.010 0.000 0.985 114 Q CA 1.676 57.460 55.803 -0.032 0.000 0.839 114 Q CB -0.162 28.533 28.738 -0.073 0.000 0.906 114 Q HN 0.367 nan 8.270 nan 0.000 0.423 115 A N 0.382 123.210 122.820 0.012 0.000 1.948 115 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 115 A C 1.955 179.533 177.584 -0.010 0.000 1.177 115 A CA 1.364 53.402 52.037 0.003 0.000 0.636 115 A CB -0.661 18.344 19.000 0.008 0.000 0.815 115 A HN 0.436 nan 8.150 nan 0.000 0.449 116 L N -0.395 120.825 121.223 -0.005 0.000 2.093 116 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 116 L C 2.654 179.517 176.870 -0.011 0.000 1.085 116 L CA 1.793 56.628 54.840 -0.009 0.000 0.755 116 L CB -0.790 41.266 42.059 -0.004 0.000 0.904 116 L HN 0.471 nan 8.230 nan 0.000 0.435 117 Q N -1.255 118.538 119.800 -0.011 0.000 2.119 117 Q HA -0.219 4.121 4.340 -0.001 0.000 0.201 117 Q C 2.167 178.159 176.000 -0.014 0.000 0.972 117 Q CA 1.360 57.156 55.803 -0.013 0.000 0.847 117 Q CB -0.048 28.680 28.738 -0.016 0.000 0.903 117 Q HN 0.615 nan 8.270 nan 0.000 0.433 118 Q N 0.513 120.304 119.800 -0.016 0.000 2.016 118 Q HA -0.223 4.116 4.340 -0.001 0.000 0.200 118 Q C 2.105 178.095 176.000 -0.017 0.000 0.978 118 Q CA 1.333 57.126 55.803 -0.017 0.000 0.833 118 Q CB -0.146 28.581 28.738 -0.017 0.000 0.895 118 Q HN 0.352 nan 8.270 nan 0.000 0.427 119 Q N 0.543 120.332 119.800 -0.019 0.000 2.152 119 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 119 Q C 1.940 177.931 176.000 -0.015 0.000 0.985 119 Q CA 2.028 57.819 55.803 -0.020 0.000 0.863 119 Q CB -0.020 28.704 28.738 -0.023 0.000 0.904 119 Q HN 0.413 nan 8.270 nan 0.000 0.422 120 S N -1.032 114.660 115.700 -0.013 0.000 2.470 120 S HA 0.143 4.613 4.470 -0.001 0.000 0.225 120 S C 1.847 176.441 174.600 -0.010 0.000 1.006 120 S CA 0.411 58.605 58.200 -0.010 0.000 0.934 120 S CB 0.171 63.366 63.200 -0.009 0.000 0.778 120 S HN 0.451 nan 8.310 nan 0.000 0.517 121 A N 1.649 124.462 122.820 -0.011 0.000 2.123 121 A HA 0.100 4.420 4.320 -0.001 0.000 0.214 121 A C 2.201 179.779 177.584 -0.010 0.000 1.152 121 A CA 0.423 52.454 52.037 -0.010 0.000 0.728 121 A CB 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