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 2j03_1_U 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 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 R N 2.345 122.845 120.500 -0.001 0.000 2.204 3 R HA 0.723 5.063 4.340 -0.000 0.000 0.341 3 R C -0.501 175.799 176.300 -0.001 0.000 1.035 3 R CA -0.372 55.728 56.100 -0.001 0.000 0.887 3 R CB 0.698 30.998 30.300 -0.000 0.000 1.114 3 R HN 0.537 nan 8.270 nan 0.000 0.473 4 A N 6.315 129.134 122.820 -0.001 0.000 2.539 4 A HA 0.204 4.524 4.320 -0.000 0.000 0.306 4 A C -0.070 177.513 177.584 -0.001 0.000 1.392 4 A CA -0.410 51.626 52.037 -0.002 0.000 1.060 4 A CB 0.097 19.095 19.000 -0.002 0.000 1.134 4 A HN 0.737 nan 8.150 nan 0.000 0.542 5 K N 1.243 121.643 120.400 -0.001 0.000 2.276 5 K HA 0.129 4.448 4.320 -0.000 0.000 0.259 5 K C 1.009 177.609 176.600 -0.001 0.000 1.001 5 K CA 0.227 56.514 56.287 0.000 0.000 0.927 5 K CB 0.475 32.975 32.500 0.001 0.000 0.969 5 K HN 0.661 nan 8.250 nan 0.000 0.490 6 T N 0.579 115.133 114.554 0.001 0.000 2.821 6 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 6 T C 1.492 176.192 174.700 -0.000 0.000 1.046 6 T CA 1.041 63.141 62.100 -0.000 0.000 1.139 6 T CB -0.374 68.496 68.868 0.003 0.000 0.871 6 T HN 0.931 nan 8.240 nan 0.000 0.454 7 G N 0.884 109.685 108.800 0.002 0.000 3.284 7 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.351 7 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.351 7 G C 1.148 176.050 174.900 0.004 0.000 1.232 7 G CA 1.033 46.134 45.100 0.002 0.000 1.001 7 G HN 0.463 nan 8.290 nan 0.000 0.639 8 V N 0.169 120.084 119.914 0.002 0.000 2.870 8 V HA 0.116 4.236 4.120 -0.000 0.000 0.232 8 V C 2.656 178.751 176.094 0.001 0.000 1.161 8 V CA 1.560 63.862 62.300 0.003 0.000 1.204 8 V CB 0.046 31.870 31.823 0.002 0.000 1.003 8 V HN 0.926 nan 8.190 nan 0.000 0.499 9 V N 0.812 120.722 119.914 -0.006 0.000 2.475 9 V HA -0.543 3.577 4.120 -0.000 0.000 0.215 9 V C 2.290 178.370 176.094 -0.024 0.000 0.980 9 V CA 3.186 65.477 62.300 -0.015 0.000 1.093 9 V CB -1.444 30.368 31.823 -0.018 0.000 0.968 9 V HN 0.586 nan 8.190 nan 0.000 0.492 10 R N -0.154 120.329 120.500 -0.029 0.000 2.132 10 R HA -0.292 4.048 4.340 -0.000 0.000 0.233 10 R C 2.543 178.838 176.300 -0.008 0.000 1.125 10 R CA 2.665 58.734 56.100 -0.052 0.000 0.914 10 R CB -0.482 29.806 30.300 -0.019 0.000 0.845 10 R HN 0.615 nan 8.270 nan 0.000 0.431 11 R N 0.286 120.811 120.500 0.042 0.000 2.189 11 R HA -0.271 4.069 4.340 -0.000 0.000 0.252 11 R C 2.371 178.708 176.300 0.062 0.000 1.134 11 R CA 2.584 58.727 56.100 0.072 0.000 0.954 11 R CB -0.262 30.064 30.300 0.042 0.000 0.890 11 R HN 0.306 nan 8.270 nan 0.000 0.443 12 R N 0.114 120.629 120.500 0.025 0.000 2.082 12 R HA -0.103 4.236 4.340 -0.000 0.000 0.234 12 R C 2.315 178.622 176.300 0.012 0.000 1.136 12 R CA 1.783 57.892 56.100 0.016 0.000 0.935 12 R CB -0.312 29.989 30.300 0.002 0.000 0.842 12 R HN 0.175 nan 8.270 nan 0.000 0.430 13 K N 0.065 120.448 120.400 -0.029 0.000 2.259 13 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 13 K C 1.826 178.388 176.600 -0.062 0.000 1.044 13 K CA 1.770 58.011 56.287 -0.078 0.000 0.931 13 K CB -0.399 32.003 32.500 -0.162 0.000 0.726 13 K HN 0.572 nan 8.250 nan 0.000 0.467 14 H N 0.208 119.276 119.070 -0.004 0.000 2.418 14 H HA 0.016 4.572 4.556 -0.000 0.000 0.300 14 H C 2.301 177.621 175.328 -0.013 0.000 1.041 14 H CA 0.876 56.919 56.048 -0.009 0.000 1.364 14 H CB 0.292 30.049 29.762 -0.009 0.000 1.439 14 H HN 0.214 nan 8.280 nan 0.000 0.540 15 K N 1.745 122.216 120.400 0.119 0.000 2.089 15 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 15 K C 1.567 178.187 176.600 0.034 0.000 1.048 15 K CA 1.826 58.143 56.287 0.050 0.000 0.926 15 K CB -0.141 32.377 32.500 0.030 0.000 0.714 15 K HN 0.196 nan 8.250 nan 0.000 0.448 16 K N 0.617 121.038 120.400 0.036 0.000 1.977 16 K HA -0.127 4.193 4.320 -0.000 0.000 0.218 16 K C 2.240 178.854 176.600 0.023 0.000 1.051 16 K CA 1.877 58.178 56.287 0.022 0.000 0.953 16 K CB -0.330 32.181 32.500 0.018 0.000 0.727 16 K HN 0.112 nan 8.250 nan 0.000 0.445 17 I N 1.638 122.234 120.570 0.044 0.000 2.248 17 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 17 I C 2.347 178.473 176.117 0.015 0.000 1.107 17 I CA 1.486 62.810 61.300 0.041 0.000 1.373 17 I CB -1.053 36.992 38.000 0.075 0.000 1.055 17 I HN 0.233 nan 8.210 nan 0.000 0.418 18 L N 0.423 121.655 121.223 0.015 0.000 1.961 18 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 18 L C 2.631 179.470 176.870 -0.050 0.000 1.072 18 L CA 1.589 56.417 54.840 -0.020 0.000 0.749 18 L CB -0.698 41.349 42.059 -0.020 0.000 0.889 18 L HN 0.160 nan 8.230 nan 0.000 0.432 19 K N -0.098 120.278 120.400 -0.040 0.000 2.030 19 K HA -0.272 4.048 4.320 -0.000 0.000 0.222 19 K C 2.019 178.566 176.600 -0.089 0.000 1.056 19 K CA 1.591 57.845 56.287 -0.056 0.000 0.957 19 K CB -0.576 31.904 32.500 -0.033 0.000 0.727 19 K HN 0.179 nan 8.250 nan 0.000 0.452 20 L N 0.156 121.342 121.223 -0.063 0.000 2.064 20 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 20 L C 1.880 178.640 176.870 -0.183 0.000 1.077 20 L CA 1.931 56.727 54.840 -0.073 0.000 0.766 20 L CB -1.062 40.988 42.059 -0.015 0.000 0.890 20 L HN 0.267 nan 8.230 nan 0.000 0.435 21 A N -0.869 121.825 122.820 -0.210 0.000 2.833 21 A HA 0.119 4.439 4.320 -0.000 0.000 0.293 21 A C 0.505 177.740 177.584 -0.581 0.000 1.338 21 A CA -0.299 51.446 52.037 -0.486 0.000 0.959 21 A CB -0.203 18.791 19.000 -0.010 0.000 1.094 21 A HN -0.005 nan 8.150 nan 0.000 0.569 22 K N -0.332 119.814 120.400 -0.423 0.000 2.218 22 K HA 0.438 4.758 4.320 -0.000 0.000 0.276 22 K C 1.150 177.574 176.600 -0.293 0.000 1.022 22 K CA 0.727 56.851 56.287 -0.271 0.000 0.946 22 K CB 1.085 33.490 32.500 -0.159 0.000 1.000 22 K HN 0.815 nan 8.250 nan 0.000 0.468 23 G N 1.811 110.524 108.800 -0.144 0.000 2.176 23 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 23 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 23 G C 0.310 175.268 174.900 0.096 0.000 0.979 23 G CA -0.006 45.065 45.100 -0.048 0.000 0.641 23 G HN 0.590 nan 8.290 nan 0.000 0.530 24 Y N -1.156 119.162 120.300 0.030 0.000 2.158 24 Y HA 0.238 4.788 4.550 -0.000 0.000 0.365 24 Y C 1.915 177.875 175.900 0.102 0.000 1.301 24 Y CA -0.587 57.561 58.100 0.080 0.000 1.735 24 Y CB 0.324 38.823 38.460 0.066 0.000 1.509 24 Y HN 0.223 nan 8.280 nan 0.000 0.657 25 W N 0.411 121.807 121.300 0.160 0.000 2.161 25 W HA -0.064 4.596 4.660 -0.000 0.000 0.306 25 W C 0.943 177.494 176.519 0.054 0.000 1.069 25 W CA 1.870 59.258 57.345 0.072 0.000 1.145 25 W CB -0.746 28.727 29.460 0.022 0.000 1.197 25 W HN 0.615 nan 8.180 nan 0.000 0.463 26 G N -0.353 108.453 108.800 0.009 0.000 3.441 26 G HA2 0.116 4.076 3.960 -0.000 0.000 0.195 26 G HA3 0.116 4.076 3.960 -0.000 0.000 0.195 26 G C 0.892 175.789 174.900 -0.004 0.000 1.633 26 G CA -0.078 44.937 45.100 -0.141 0.000 0.895 26 G HN 0.216 nan 8.290 nan 0.000 0.654 27 L N 0.683 121.927 121.223 0.035 0.000 2.351 27 L HA -0.097 4.242 4.340 -0.000 0.000 0.220 27 L C 2.996 179.890 176.870 0.040 0.000 1.127 27 L CA 0.643 55.493 54.840 0.018 0.000 0.786 27 L CB -0.401 41.669 42.059 0.019 0.000 0.914 27 L HN 0.344 nan 8.230 nan 0.000 0.443 28 R N 0.266 120.821 120.500 0.092 0.000 2.170 28 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 28 R C 1.634 178.031 176.300 0.162 0.000 1.145 28 R CA 1.664 57.832 56.100 0.113 0.000 0.984 28 R CB -0.294 30.098 30.300 0.153 0.000 0.869 28 R HN 0.473 nan 8.270 nan 0.000 0.455 29 S N -0.786 114.988 115.700 0.124 0.000 2.809 29 S HA 0.281 4.751 4.470 -0.000 0.000 0.248 29 S C 0.426 175.027 174.600 0.002 0.000 1.071 29 S CA -0.733 57.521 58.200 0.090 0.000 1.059 29 S CB 0.660 63.913 63.200 0.088 0.000 0.923 29 S HN 0.048 nan 8.310 nan 0.000 0.516 30 K N 0.500 120.894 120.400 -0.011 0.000 2.589 30 K HA 0.240 4.560 4.320 -0.000 0.000 0.218 30 K C 0.057 176.625 176.600 -0.054 0.000 1.468 30 K CA 0.036 56.300 56.287 -0.039 0.000 1.002 30 K CB 0.903 33.376 32.500 -0.044 0.000 1.200 30 K HN 0.338 nan 8.250 nan 0.000 0.614 31 S N 0.388 116.058 115.700 -0.051 0.000 2.474 31 S HA 0.469 4.939 4.470 -0.000 0.000 0.321 31 S C 1.297 175.823 174.600 -0.124 0.000 1.080 31 S CA -0.419 57.731 58.200 -0.083 0.000 1.106 31 S CB -0.252 62.915 63.200 -0.056 0.000 0.984 31 S HN 0.227 nan 8.310 nan 0.000 0.464 32 F N 5.042 124.852 119.950 -0.234 0.000 2.331 32 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 32 F C 1.988 177.662 175.800 -0.209 0.000 1.041 32 F CA 1.983 59.726 58.000 -0.429 0.000 1.417 32 F CB -1.208 37.130 39.000 -1.103 0.000 1.102 32 F HN 0.966 nan 8.300 nan 0.000 0.558 33 R N -2.289 118.135 120.500 -0.128 0.000 2.561 33 R HA 0.152 4.492 4.340 -0.000 0.000 0.213 33 R C 1.718 177.964 176.300 -0.089 0.000 0.885 33 R CA 0.090 56.145 56.100 -0.075 0.000 1.002 33 R CB -0.402 29.877 30.300 -0.034 0.000 1.432 33 R HN 0.232 nan 8.270 nan 0.000 0.651 34 K N 1.762 122.123 120.400 -0.066 0.000 2.097 34 K HA 0.062 4.382 4.320 -0.000 0.000 0.206 34 K C 2.054 178.620 176.600 -0.057 0.000 1.049 34 K CA 1.614 57.873 56.287 -0.047 0.000 0.933 34 K CB -0.187 32.304 32.500 -0.014 0.000 0.717 34 K HN 0.268 nan 8.250 nan 0.000 0.442 35 A N 1.608 124.403 122.820 -0.041 0.000 1.835 35 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 35 A C 2.273 179.788 177.584 -0.115 0.000 1.199 35 A CA 1.710 53.746 52.037 -0.000 0.000 0.615 35 A CB -0.686 18.318 19.000 0.006 0.000 0.838 35 A HN 0.271 nan 8.150 nan 0.000 0.444 36 R N -0.196 120.184 120.500 -0.200 0.000 2.206 36 R HA -0.284 4.056 4.340 -0.000 0.000 0.240 36 R C 2.112 177.870 176.300 -0.902 0.000 1.117 36 R CA 2.490 58.301 56.100 -0.483 0.000 0.915 36 R CB -0.659 29.406 30.300 -0.391 0.000 0.888 36 R HN 0.731 nan 8.270 nan 0.000 0.432 37 E N -1.004 118.798 120.200 -0.662 0.000 2.164 37 E HA -0.260 4.090 4.350 -0.000 0.000 0.206 37 E C 1.947 178.356 176.600 -0.319 0.000 1.032 37 E CA 2.268 58.387 56.400 -0.468 0.000 0.832 37 E CB -0.245 29.361 29.700 -0.156 0.000 0.742 37 E HN 0.548 nan 8.360 nan 0.000 0.460 38 T N 1.680 116.086 114.554 -0.247 0.000 2.639 38 T HA -0.114 4.236 4.350 -0.000 0.000 0.261 38 T C 1.994 176.617 174.700 -0.129 0.000 1.053 38 T CA 0.885 62.872 62.100 -0.188 0.000 1.158 38 T CB -0.382 68.358 68.868 -0.213 0.000 0.863 38 T HN 0.109 nan 8.240 nan 0.000 0.413 39 L N 0.121 121.303 121.223 -0.069 0.000 2.270 39 L HA -0.153 4.187 4.340 -0.000 0.000 0.217 39 L C 2.254 179.208 176.870 0.139 0.000 1.107 39 L CA 1.373 56.249 54.840 0.060 0.000 0.772 39 L CB -0.766 41.318 42.059 0.040 0.000 0.902 39 L HN 0.324 nan 8.230 nan 0.000 0.439 40 F N -0.550 119.371 119.950 -0.049 0.000 2.074 40 F HA -0.187 4.340 4.527 -0.000 0.000 0.293 40 F C 2.721 178.412 175.800 -0.181 0.000 1.116 40 F CA 0.322 58.267 58.000 -0.091 0.000 1.212 40 F CB -0.360 38.589 39.000 -0.085 0.000 0.998 40 F HN 0.072 nan 8.300 nan 0.000 0.471 41 A N 0.713 123.494 122.820 -0.064 0.000 1.859 41 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 41 A C 2.323 179.608 177.584 -0.499 0.000 1.198 41 A CA 2.022 53.772 52.037 -0.477 0.000 0.629 41 A CB -1.409 17.251 19.000 -0.568 0.000 0.830 41 A HN 0.365 nan 8.150 nan 0.000 0.446 42 A N -0.623 122.078 122.820 -0.198 0.000 2.009 42 A HA -0.021 4.299 4.320 -0.000 0.000 0.222 42 A C 2.339 179.947 177.584 0.039 0.000 1.175 42 A CA 2.322 54.366 52.037 0.013 0.000 0.651 42 A CB -1.544 17.528 19.000 0.120 0.000 0.815 42 A HN 0.858 nan 8.150 nan 0.000 0.459 43 G N 0.131 108.942 108.800 0.019 0.000 2.666 43 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.215 43 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.215 43 G C 1.381 176.306 174.900 0.041 0.000 1.294 43 G CA 0.905 46.029 45.100 0.040 0.000 0.811 43 G HN 0.573 nan 8.290 nan 0.000 0.594 44 N N -0.032 118.665 118.700 -0.005 0.000 2.094 44 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 44 N C 1.983 177.587 175.510 0.156 0.000 1.023 44 N CA 1.266 54.370 53.050 0.091 0.000 0.857 44 N CB -0.598 37.916 38.487 0.045 0.000 1.013 44 N HN 0.606 nan 8.380 nan 0.000 0.426 45 Y N 1.536 121.774 120.300 -0.103 0.000 2.002 45 Y HA -0.351 4.199 4.550 -0.000 0.000 0.268 45 Y C 2.700 178.280 175.900 -0.533 0.000 1.177 45 Y CA 0.980 58.847 58.100 -0.389 0.000 1.111 45 Y CB -0.307 37.986 38.460 -0.280 0.000 0.952 45 Y HN 0.122 nan 8.280 nan 0.000 0.491 46 A N -0.082 122.736 122.820 -0.005 0.000 1.849 46 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 46 A C 1.964 179.612 177.584 0.106 0.000 1.202 46 A CA 1.968 54.032 52.037 0.045 0.000 0.629 46 A CB -1.713 17.353 19.000 0.111 0.000 0.834 46 A HN 0.647 nan 8.150 nan 0.000 0.447 47 Y N 0.727 121.041 120.300 0.023 0.000 2.102 47 Y HA -0.256 4.294 4.550 -0.000 0.000 0.280 47 Y C 2.648 178.588 175.900 0.068 0.000 1.178 47 Y CA 1.978 60.103 58.100 0.043 0.000 1.146 47 Y CB -0.668 37.810 38.460 0.030 0.000 0.968 47 Y HN 0.315 nan 8.280 nan 0.000 0.504 48 A N -0.703 122.181 122.820 0.107 0.000 1.972 48 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 48 A C 1.845 179.508 177.584 0.132 0.000 1.169 48 A CA 1.921 53.988 52.037 0.051 0.000 0.635 48 A CB -0.946 18.175 19.000 0.202 0.000 0.810 48 A HN 0.679 nan 8.150 nan 0.000 0.446 49 H N -0.665 118.395 119.070 -0.017 0.000 2.363 49 H HA 0.059 4.615 4.556 -0.000 0.000 0.301 49 H C 2.112 177.410 175.328 -0.050 0.000 1.074 49 H CA 1.273 57.300 56.048 -0.034 0.000 1.354 49 H CB -0.361 29.397 29.762 -0.006 0.000 1.397 49 H HN 0.440 nan 8.280 nan 0.000 0.516 50 R N 0.653 121.203 120.500 0.083 0.000 2.170 50 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 50 R C 1.822 178.105 176.300 -0.030 0.000 1.145 50 R CA 1.020 57.136 56.100 0.027 0.000 0.984 50 R CB 0.176 30.485 30.300 0.015 0.000 0.869 50 R HN 0.182 nan 8.270 nan 0.000 0.455 51 K N -0.121 120.219 120.400 -0.100 0.000 2.167 51 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 51 K C 1.995 178.559 176.600 -0.061 0.000 1.052 51 K CA 0.768 56.987 56.287 -0.114 0.000 0.956 51 K CB -0.003 32.380 32.500 -0.195 0.000 0.735 51 K HN 0.163 nan 8.250 nan 0.000 0.451 52 R N 0.718 121.188 120.500 -0.050 0.000 2.055 52 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 52 R C 2.376 178.626 176.300 -0.083 0.000 1.143 52 R CA 0.815 56.865 56.100 -0.084 0.000 0.945 52 R CB -0.464 29.749 30.300 -0.146 0.000 0.841 52 R HN 0.164 nan 8.270 nan 0.000 0.429 53 R N 1.536 122.005 120.500 -0.051 0.000 2.159 53 R HA -0.234 4.106 4.340 -0.000 0.000 0.252 53 R C 2.067 178.414 176.300 0.079 0.000 1.144 53 R CA 2.191 58.294 56.100 0.006 0.000 0.961 53 R CB -0.079 30.282 30.300 0.101 0.000 0.877 53 R HN 0.171 nan 8.270 nan 0.000 0.444 54 K N 0.046 120.483 120.400 0.062 0.000 1.977 54 K HA -0.227 4.093 4.320 -0.000 0.000 0.218 54 K C 2.020 178.639 176.600 0.033 0.000 1.051 54 K CA 2.142 58.476 56.287 0.078 0.000 0.953 54 K CB -0.406 32.123 32.500 0.047 0.000 0.727 54 K HN 0.397 nan 8.250 nan 0.000 0.445 55 R N 1.097 121.586 120.500 -0.018 0.000 2.357 55 R HA -0.078 4.262 4.340 -0.000 0.000 0.202 55 R C 1.374 177.587 176.300 -0.145 0.000 1.047 55 R CA 1.227 57.294 56.100 -0.055 0.000 1.034 55 R CB -0.114 30.157 30.300 -0.048 0.000 0.875 55 R HN 0.255 nan 8.270 nan 0.000 0.473 56 D N 0.923 121.209 120.400 -0.191 0.000 2.091 56 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 56 D C 1.353 177.327 176.300 -0.543 0.000 0.980 56 D CA 1.111 54.898 54.000 -0.356 0.000 0.831 56 D CB -0.088 40.461 40.800 -0.418 0.000 0.987 56 D HN 0.273 nan 8.370 nan 0.000 0.460 57 F N 1.349 120.973 119.950 -0.544 0.000 2.234 57 F HA 0.024 4.551 4.527 -0.000 0.000 0.299 57 F C 2.690 177.737 175.800 -1.255 0.000 1.087 57 F CA 0.582 57.920 58.000 -1.103 0.000 1.340 57 F CB -0.207 37.926 39.000 -1.444 0.000 1.031 57 F HN -0.164 nan 8.300 nan 0.000 0.500 58 R N 0.422 120.647 120.500 -0.458 0.000 2.143 58 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 58 R C 2.311 178.551 176.300 -0.100 0.000 1.126 58 R CA 2.236 58.306 56.100 -0.050 0.000 0.927 58 R CB -0.601 29.712 30.300 0.023 0.000 0.860 58 R HN 0.258 nan 8.270 nan 0.000 0.433 59 R N 0.659 121.045 120.500 -0.191 0.000 2.082 59 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 59 R C 2.471 178.634 176.300 -0.229 0.000 1.136 59 R CA 1.569 57.556 56.100 -0.188 0.000 0.935 59 R CB -0.741 29.438 30.300 -0.201 0.000 0.842 59 R HN 0.237 nan 8.270 nan 0.000 0.430 60 L N -0.404 120.586 121.223 -0.389 0.000 2.283 60 L HA -0.263 4.077 4.340 -0.000 0.000 0.217 60 L C 2.142 178.880 176.870 -0.220 0.000 1.104 60 L CA 1.139 55.743 54.840 -0.394 0.000 0.772 60 L CB -0.533 41.144 42.059 -0.637 0.000 0.899 60 L HN 0.393 nan 8.230 nan 0.000 0.439 61 W N -0.659 120.641 121.300 0.000 0.000 2.633 61 W HA 0.043 4.703 4.660 0.000 0.000 0.295 61 W C 2.312 178.811 176.519 -0.034 0.000 1.133 61 W CA -0.196 57.152 57.345 0.005 0.000 1.490 61 W CB -0.939 28.542 29.460 0.035 0.000 1.127 61 W HN 0.002 nan 8.180 nan 0.000 0.538 62 I N 1.031 121.697 120.570 0.161 0.000 2.147 62 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 62 I C 2.350 178.419 176.117 -0.081 0.000 1.059 62 I CA 1.653 62.924 61.300 -0.050 0.000 1.320 62 I CB -1.496 36.306 38.000 -0.331 0.000 1.021 62 I HN -0.266 nan 8.210 nan 0.000 0.415 63 V N 0.415 120.282 119.914 -0.077 0.000 2.231 63 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 63 V C 2.676 178.772 176.094 0.003 0.000 1.058 63 V CA 2.105 64.371 62.300 -0.056 0.000 1.022 63 V CB -1.020 30.768 31.823 -0.058 0.000 0.640 63 V HN 0.333 nan 8.190 nan 0.000 0.445 64 R N 0.034 120.555 120.500 0.035 0.000 2.103 64 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 64 R C 2.205 178.516 176.300 0.018 0.000 1.132 64 R CA 2.130 58.248 56.100 0.030 0.000 0.925 64 R CB -1.239 29.096 30.300 0.057 0.000 0.842 64 R HN 0.558 nan 8.270 nan 0.000 0.430 65 I N 1.099 121.695 120.570 0.043 0.000 2.065 65 I HA -0.426 3.744 4.170 -0.000 0.000 0.236 65 I C 2.300 178.530 176.117 0.187 0.000 1.028 65 I CA 2.125 63.462 61.300 0.062 0.000 1.299 65 I CB -0.673 37.422 38.000 0.159 0.000 1.015 65 I HN 0.248 nan 8.210 nan 0.000 0.396 66 N N 1.150 119.996 118.700 0.243 0.000 2.000 66 N HA -0.194 4.546 4.740 -0.000 0.000 0.198 66 N C 1.549 177.158 175.510 0.164 0.000 1.057 66 N CA 2.059 55.258 53.050 0.248 0.000 0.858 66 N CB -0.327 38.231 38.487 0.119 0.000 1.057 66 N HN 0.370 nan 8.380 nan 0.000 0.423 67 A N -1.401 121.472 122.820 0.089 0.000 2.253 67 A HA 0.289 4.609 4.320 -0.000 0.000 0.203 67 A C 1.536 179.162 177.584 0.070 0.000 1.272 67 A CA 1.350 53.427 52.037 0.067 0.000 0.847 67 A CB -0.891 18.128 19.000 0.032 0.000 0.772 67 A HN 0.544 nan 8.150 nan 0.000 0.494 68 A N -1.363 121.517 122.820 0.100 0.000 1.988 68 A HA 0.112 4.432 4.320 -0.000 0.000 0.198 68 A C 1.856 179.561 177.584 0.203 0.000 1.507 68 A CA 0.875 52.960 52.037 0.081 0.000 0.901 68 A CB -0.783 18.169 19.000 -0.079 0.000 1.007 68 A HN 1.123 nan 8.150 nan 0.000 0.502 69 C N -0.596 118.923 119.300 0.364 0.000 2.578 69 C HA 0.447 4.907 4.460 -0.000 0.000 0.285 69 C C 2.027 177.130 174.990 0.189 0.000 1.297 69 C CA 0.277 59.491 59.018 0.325 0.000 1.690 69 C CB -1.771 26.361 27.740 0.654 0.000 1.773 69 C HN 0.551 nan 8.230 nan 0.000 0.594 70 R N 0.696 121.300 120.500 0.173 0.000 2.210 70 R HA -0.000 4.340 4.340 -0.000 0.000 0.203 70 R C 2.401 178.782 176.300 0.135 0.000 1.010 70 R CA 0.683 56.870 56.100 0.145 0.000 1.008 70 R CB -0.362 30.012 30.300 0.125 0.000 0.923 70 R HN 0.717 nan 8.270 nan 0.000 0.469 71 Q N -0.358 119.527 119.800 0.141 0.000 2.291 71 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 71 Q C 0.149 176.346 176.000 0.327 0.000 0.970 71 Q CA 1.163 57.085 55.803 0.198 0.000 0.876 71 Q CB 0.193 29.058 28.738 0.212 0.000 0.935 71 Q HN 0.624 nan 8.270 nan 0.000 0.455 72 H N -1.304 117.807 119.070 0.068 0.000 2.550 72 H HA 0.230 4.786 4.556 -0.000 0.000 0.304 72 H C 0.279 175.607 175.328 -0.001 0.000 1.086 72 H CA -0.230 55.825 56.048 0.012 0.000 1.089 72 H CB 0.462 30.199 29.762 -0.041 0.000 1.528 72 H HN 0.422 nan 8.280 nan 0.000 0.539 73 G N 1.951 110.834 108.800 0.139 0.000 2.338 73 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.296 73 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.296 73 G C -0.281 174.661 174.900 0.070 0.000 1.040 73 G CA 0.667 45.817 45.100 0.083 0.000 1.004 73 G HN 0.422 nan 8.290 nan 0.000 0.509 74 L N -3.849 117.429 121.223 0.091 0.000 2.582 74 L HA 0.695 5.035 4.340 -0.000 0.000 0.257 74 L C -0.638 176.319 176.870 0.144 0.000 0.974 74 L CA -1.873 53.019 54.840 0.087 0.000 0.851 74 L CB 0.740 42.821 42.059 0.036 0.000 1.424 74 L HN -0.044 nan 8.230 nan 0.000 0.412 75 N N 0.912 119.701 118.700 0.147 0.000 2.530 75 N HA 0.098 4.838 4.740 -0.000 0.000 0.273 75 N C 0.456 176.132 175.510 0.277 0.000 1.173 75 N CA -0.070 53.095 53.050 0.192 0.000 0.967 75 N CB 1.046 39.626 38.487 0.154 0.000 1.109 75 N HN 0.988 nan 8.380 nan 0.000 0.453 76 Y N 2.734 123.130 120.300 0.161 0.000 2.207 76 Y HA -0.321 4.229 4.550 -0.000 0.000 0.287 76 Y C 2.297 178.284 175.900 0.144 0.000 1.156 76 Y CA 2.216 60.404 58.100 0.147 0.000 1.182 76 Y CB -0.032 38.464 38.460 0.058 0.000 0.979 76 Y HN 0.656 nan 8.280 nan 0.000 0.521 77 S N -0.515 115.389 115.700 0.339 0.000 2.363 77 S HA -0.268 4.202 4.470 -0.000 0.000 0.218 77 S C 1.940 176.620 174.600 0.134 0.000 1.035 77 S CA 1.972 60.302 58.200 0.217 0.000 1.043 77 S CB -1.457 61.851 63.200 0.181 0.000 0.986 77 S HN 0.555 nan 8.310 nan 0.000 0.423 78 T N 2.132 116.776 114.554 0.151 0.000 2.597 78 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 78 T C 1.253 176.062 174.700 0.181 0.000 1.053 78 T CA 1.727 63.919 62.100 0.152 0.000 1.165 78 T CB -1.020 67.915 68.868 0.113 0.000 0.863 78 T HN 0.453 nan 8.240 nan 0.000 0.427 79 F N 1.776 121.709 119.950 -0.027 0.000 2.041 79 F HA -0.312 4.215 4.527 -0.000 0.000 0.296 79 F C 2.148 177.875 175.800 -0.123 0.000 1.147 79 F CA 1.440 59.389 58.000 -0.085 0.000 1.214 79 F CB -0.240 38.698 39.000 -0.103 0.000 0.947 79 F HN 0.012 nan 8.300 nan 0.000 0.511 80 I N 0.591 121.235 120.570 0.124 0.000 2.074 80 I HA -0.416 3.754 4.170 -0.000 0.000 0.238 80 I C 2.400 178.578 176.117 0.102 0.000 1.037 80 I CA 2.367 63.634 61.300 -0.055 0.000 1.301 80 I CB -2.107 35.707 38.000 -0.311 0.000 1.016 80 I HN 0.413 nan 8.210 nan 0.000 0.400 81 H N 1.088 120.165 119.070 0.011 0.000 2.362 81 H HA -0.180 4.376 4.556 -0.000 0.000 0.294 81 H C 2.175 177.521 175.328 0.030 0.000 1.113 81 H CA 2.076 58.137 56.048 0.022 0.000 1.253 81 H CB -0.813 28.963 29.762 0.024 0.000 1.363 81 H HN 0.376 nan 8.280 nan 0.000 0.494 82 G N -0.690 108.103 108.800 -0.011 0.000 2.516 82 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.221 82 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.221 82 G C 1.342 176.190 174.900 -0.086 0.000 1.107 82 G CA 1.116 46.151 45.100 -0.108 0.000 0.747 82 G HN 0.356 nan 8.290 nan 0.000 0.567 83 L N -0.252 120.970 121.223 -0.001 0.000 2.262 83 L HA 0.302 4.642 4.340 -0.000 0.000 0.197 83 L C 2.453 179.310 176.870 -0.021 0.000 1.073 83 L CA 1.165 56.015 54.840 0.017 0.000 0.800 83 L CB -0.716 41.402 42.059 0.099 0.000 0.987 83 L HN 0.069 nan 8.230 nan 0.000 0.470 84 K N 1.062 121.456 120.400 -0.011 0.000 2.034 84 K HA -0.261 4.059 4.320 -0.000 0.000 0.214 84 K C 2.015 178.591 176.600 -0.040 0.000 1.051 84 K CA 1.886 58.172 56.287 -0.002 0.000 0.931 84 K CB -0.338 32.196 32.500 0.055 0.000 0.715 84 K HN 0.093 nan 8.250 nan 0.000 0.446 85 K N -1.232 119.091 120.400 -0.129 0.000 2.525 85 K HA 0.082 4.402 4.320 -0.000 0.000 0.192 85 K C 1.146 177.683 176.600 -0.105 0.000 1.029 85 K CA 0.645 56.848 56.287 -0.140 0.000 1.029 85 K CB 0.053 32.380 32.500 -0.289 0.000 0.814 85 K HN 0.304 nan 8.250 nan 0.000 0.503 86 A N 0.155 122.923 122.820 -0.086 0.000 1.970 86 A HA 0.385 4.705 4.320 -0.000 0.000 0.204 86 A C 0.580 178.143 177.584 -0.035 0.000 1.325 86 A CA 0.658 52.658 52.037 -0.062 0.000 0.767 86 A CB 0.417 19.379 19.000 -0.063 0.000 0.949 86 A HN 0.284 nan 8.150 nan 0.000 0.481 87 G N -0.143 108.643 108.800 -0.024 0.000 3.326 87 G HA2 0.463 4.423 3.960 -0.000 0.000 0.681 87 G HA3 0.463 4.423 3.960 -0.000 0.000 0.681 87 G C -0.907 173.991 174.900 -0.003 0.000 1.255 87 G CA -0.218 44.875 45.100 -0.011 0.000 0.976 87 G HN 1.621 nan 8.290 nan 0.000 0.563 88 I N -1.532 119.040 120.570 0.003 0.000 2.437 88 I HA 0.259 4.429 4.170 -0.000 0.000 0.247 88 I C -0.104 176.018 176.117 0.007 0.000 1.672 88 I CA -1.254 60.052 61.300 0.010 0.000 0.975 88 I CB 0.065 38.080 38.000 0.024 0.000 1.624 88 I HN 0.372 nan 8.210 nan 0.000 0.436 89 E N 1.358 121.560 120.200 0.003 0.000 2.381 89 E HA 0.182 4.532 4.350 -0.000 0.000 0.198 89 E C 0.597 177.194 176.600 -0.005 0.000 1.204 89 E CA 0.386 56.786 56.400 0.001 0.000 0.998 89 E CB 0.117 29.818 29.700 0.001 0.000 1.080 89 E HN 0.614 nan 8.360 nan 0.000 0.481 90 V N -1.249 118.663 119.914 -0.003 0.000 4.263 90 V HA 0.251 4.371 4.120 -0.000 0.000 0.280 90 V C 1.267 177.350 176.094 -0.019 0.000 1.327 90 V CA -0.218 62.076 62.300 -0.010 0.000 0.863 90 V CB 0.695 32.518 31.823 0.000 0.000 1.289 90 V HN 0.142 nan 8.190 nan 0.000 0.450 91 D N 0.014 120.403 120.400 -0.019 0.000 3.324 91 D HA -0.306 4.334 4.640 -0.000 0.000 0.183 91 D C 0.836 177.076 176.300 -0.100 0.000 1.646 91 D CA 2.079 56.059 54.000 -0.033 0.000 2.139 91 D CB -0.630 40.164 40.800 -0.009 0.000 1.346 91 D HN 0.908 nan 8.370 nan 0.000 0.405 92 R N -0.237 120.206 120.500 -0.095 0.000 2.002 92 R HA -0.266 4.074 4.340 -0.000 0.000 0.346 92 R C 0.677 176.850 176.300 -0.211 0.000 1.193 92 R CA 1.078 57.095 56.100 -0.138 0.000 1.111 92 R CB -0.208 29.983 30.300 -0.181 0.000 3.159 92 R HN 0.238 nan 8.270 nan 0.000 0.494 93 K N 2.345 122.678 120.400 -0.110 0.000 2.248 93 K HA -0.316 4.004 4.320 -0.000 0.000 0.208 93 K C 1.415 177.795 176.600 -0.366 0.000 1.044 93 K CA 2.406 58.664 56.287 -0.048 0.000 0.933 93 K CB -0.343 32.289 32.500 0.220 0.000 0.723 93 K HN 0.626 nan 8.250 nan 0.000 0.475 94 N N 0.354 118.531 118.700 -0.872 0.000 2.092 94 N HA -0.052 4.688 4.740 -0.000 0.000 0.189 94 N C 1.269 176.284 175.510 -0.825 0.000 1.040 94 N CA 1.191 53.217 53.050 -1.708 0.000 0.845 94 N CB -0.208 37.260 38.487 -1.697 0.000 1.017 94 N HN 0.162 nan 8.380 nan 0.000 0.426 95 L N 0.325 121.256 121.223 -0.487 0.000 2.642 95 L HA 0.024 4.364 4.340 -0.000 0.000 0.236 95 L C 0.976 177.719 176.870 -0.212 0.000 1.169 95 L CA 0.414 55.084 54.840 -0.283 0.000 0.851 95 L CB -0.567 41.382 42.059 -0.184 0.000 0.968 95 L HN 0.204 nan 8.230 nan 0.000 0.453 96 A N -0.576 122.099 122.820 -0.240 0.000 2.604 96 A HA -0.065 4.255 4.320 -0.000 0.000 0.248 96 A C 1.283 178.730 177.584 -0.228 0.000 1.466 96 A CA 0.272 52.199 52.037 -0.183 0.000 1.222 96 A CB -0.513 18.390 19.000 -0.161 0.000 0.945 96 A HN 0.237 nan 8.150 nan 0.000 0.600 97 D N -0.378 119.903 120.400 -0.199 0.000 2.350 97 D HA 0.035 4.675 4.640 -0.000 0.000 0.213 97 D C 1.527 177.748 176.300 -0.133 0.000 1.031 97 D CA 0.386 54.295 54.000 -0.153 0.000 0.861 97 D CB 0.022 40.741 40.800 -0.135 0.000 0.926 97 D HN 0.514 nan 8.370 nan 0.000 0.520 98 L N 0.018 121.160 121.223 -0.134 0.000 2.093 98 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 98 L C 2.585 179.362 176.870 -0.155 0.000 1.085 98 L CA 1.061 55.855 54.840 -0.076 0.000 0.755 98 L CB -0.751 41.321 42.059 0.023 0.000 0.904 98 L HN -0.022 nan 8.230 nan 0.000 0.435 99 A N -0.006 122.540 122.820 -0.457 0.000 2.093 99 A HA -0.127 4.193 4.320 -0.000 0.000 0.222 99 A C 2.087 179.502 177.584 -0.283 0.000 1.162 99 A CA 2.155 53.729 52.037 -0.771 0.000 0.655 99 A CB -0.630 17.677 19.000 -1.157 0.000 0.805 99 A HN 0.280 nan 8.150 nan 0.000 0.461 100 V N -1.045 118.766 119.914 -0.172 0.000 2.906 100 V HA 0.084 4.204 4.120 -0.000 0.000 0.221 100 V C 0.980 177.054 176.094 -0.033 0.000 1.147 100 V CA 0.008 62.263 62.300 -0.075 0.000 1.235 100 V CB -0.752 31.038 31.823 -0.054 0.000 1.000 100 V HN 0.379 nan 8.190 nan 0.000 0.510 101 R N 2.248 122.730 120.500 -0.030 0.000 2.522 101 R HA 0.120 4.460 4.340 -0.000 0.000 0.284 101 R C -0.049 176.253 176.300 0.003 0.000 1.032 101 R CA 0.332 56.427 56.100 -0.009 0.000 1.049 101 R CB -0.113 30.179 30.300 -0.012 0.000 0.956 101 R HN 0.699 nan 8.270 nan 0.000 0.422 102 E N 1.788 122.001 120.200 0.021 0.000 2.332 102 E HA -0.160 4.190 4.350 -0.000 0.000 0.162 102 E C -1.943 174.700 176.600 0.072 0.000 1.637 102 E CA 0.187 56.612 56.400 0.041 0.000 0.654 102 E CB -0.905 28.816 29.700 0.036 0.000 1.072 102 E HN 0.536 nan 8.360 nan 0.000 0.336 103 P HA -0.162 nan 4.420 nan 0.000 0.230 103 P C 1.127 178.560 177.300 0.222 0.000 1.158 103 P CA 1.055 64.251 63.100 0.160 0.000 0.769 103 P CB 0.282 32.066 31.700 0.138 0.000 0.807 104 Q N -0.298 119.589 119.800 0.146 0.000 2.172 104 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 104 Q C 2.256 178.330 176.000 0.124 0.000 0.964 104 Q CA 1.001 56.877 55.803 0.121 0.000 0.855 104 Q CB -0.684 28.098 28.738 0.074 0.000 0.918 104 Q HN 0.084 nan 8.270 nan 0.000 0.444 105 V N 0.480 120.472 119.914 0.130 0.000 2.392 105 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 105 V C 1.851 178.058 176.094 0.188 0.000 1.059 105 V CA 1.669 64.043 62.300 0.123 0.000 1.051 105 V CB -0.574 31.313 31.823 0.107 0.000 0.658 105 V HN 0.315 nan 8.190 nan 0.000 0.455 106 F N 1.475 121.459 119.950 0.057 0.000 2.084 106 F HA -0.034 4.493 4.527 -0.000 0.000 0.296 106 F C 2.354 178.205 175.800 0.084 0.000 1.111 106 F CA 0.990 59.037 58.000 0.078 0.000 1.224 106 F CB -0.969 38.074 39.000 0.072 0.000 0.991 106 F HN 0.075 nan 8.300 nan 0.000 0.471 107 A N 0.592 123.485 122.820 0.122 0.000 1.882 107 A HA -0.339 3.981 4.320 -0.000 0.000 0.220 107 A C 2.164 179.702 177.584 -0.078 0.000 1.253 107 A CA 2.484 54.549 52.037 0.047 0.000 0.664 107 A CB -1.341 17.723 19.000 0.106 0.000 0.838 107 A HN 0.588 nan 8.150 nan 0.000 0.460 108 E N -0.428 119.752 120.200 -0.034 0.000 2.114 108 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 108 E C 2.037 178.574 176.600 -0.106 0.000 1.008 108 E CA 1.417 57.785 56.400 -0.054 0.000 0.810 108 E CB -0.430 29.260 29.700 -0.017 0.000 0.739 108 E HN 0.687 nan 8.360 nan 0.000 0.456 109 L N 0.498 121.651 121.223 -0.116 0.000 1.989 109 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 109 L C 2.573 179.221 176.870 -0.371 0.000 1.071 109 L CA 0.910 55.657 54.840 -0.155 0.000 0.749 109 L CB -0.665 41.377 42.059 -0.028 0.000 0.890 109 L HN 0.041 nan 8.230 nan 0.000 0.431 110 V N -0.169 119.404 119.914 -0.569 0.000 2.219 110 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 110 V C 2.579 178.433 176.094 -0.400 0.000 1.053 110 V CA 1.969 63.860 62.300 -0.682 0.000 1.009 110 V CB -0.599 30.931 31.823 -0.489 0.000 0.636 110 V HN 0.464 nan 8.190 nan 0.000 0.445 111 E N -0.255 119.798 120.200 -0.245 0.000 2.130 111 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 111 E C 2.337 178.838 176.600 -0.166 0.000 0.998 111 E CA 1.005 57.303 56.400 -0.171 0.000 0.806 111 E CB -0.463 29.164 29.700 -0.122 0.000 0.738 111 E HN 0.312 nan 8.360 nan 0.000 0.459 112 R N 0.639 121.034 120.500 -0.174 0.000 2.081 112 R HA -0.021 4.318 4.340 -0.000 0.000 0.235 112 R C 2.071 178.275 176.300 -0.161 0.000 1.131 112 R CA 1.241 57.259 56.100 -0.136 0.000 0.960 112 R CB -0.844 29.391 30.300 -0.108 0.000 0.856 112 R HN 0.196 nan 8.270 nan 0.000 0.436 113 A N 2.511 125.177 122.820 -0.257 0.000 1.827 113 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 113 A C 1.896 179.361 177.584 -0.199 0.000 1.212 113 A CA 2.231 54.101 52.037 -0.279 0.000 0.624 113 A CB -0.670 17.984 19.000 -0.577 0.000 0.853 113 A HN 0.362 nan 8.150 nan 0.000 0.450 114 K N 0.352 120.627 120.400 -0.209 0.000 2.189 114 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 114 K C 1.973 178.513 176.600 -0.101 0.000 1.046 114 K CA 1.805 58.013 56.287 -0.132 0.000 0.928 114 K CB -1.274 31.154 32.500 -0.119 0.000 0.720 114 K HN 0.460 nan 8.250 nan 0.000 0.458 115 A N 2.447 125.202 122.820 -0.108 0.000 1.859 115 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 115 A C 2.658 180.197 177.584 -0.075 0.000 1.209 115 A CA 2.974 54.961 52.037 -0.083 0.000 0.639 115 A CB -1.240 17.711 19.000 -0.082 0.000 0.835 115 A HN 0.534 nan 8.150 nan 0.000 0.450 116 A N -2.240 120.527 122.820 -0.087 0.000 2.148 116 A HA -0.148 4.172 4.320 -0.000 0.000 0.222 116 A C 1.481 179.015 177.584 -0.083 0.000 1.161 116 A CA 1.741 53.724 52.037 -0.089 0.000 0.662 116 A CB -0.255 18.675 19.000 -0.116 0.000 0.799 116 A HN 0.488 nan 8.150 nan 0.000 0.466 117 Q N -0.079 119.678 119.800 -0.071 0.000 2.354 117 Q HA 0.306 4.646 4.340 -0.000 0.000 0.372 117 Q C 0.428 176.409 176.000 -0.031 0.000 0.923 117 Q CA 0.276 56.054 55.803 -0.042 0.000 1.123 117 Q CB 0.245 28.968 28.738 -0.025 0.000 1.298 117 Q HN 0.499 nan 8.270 nan 0.000 0.419 118 G N 0.000 108.780 108.800 -0.033 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 45.083 45.100 -0.028 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925