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 2hgj_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 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 0.000 0.000 0.726 3 R N 0.112 120.612 120.500 -0.000 0.000 3.127 3 R HA 0.477 4.817 4.340 0.000 0.000 0.290 3 R C 0.075 176.374 176.300 -0.002 0.000 1.089 3 R CA 0.963 57.062 56.100 -0.001 0.000 1.188 3 R CB -0.561 29.738 30.300 -0.001 0.000 1.175 3 R HN 0.548 nan 8.270 nan 0.000 0.550 4 A N -0.338 122.480 122.820 -0.003 0.000 2.355 4 A HA 0.000 4.320 4.320 0.000 0.000 0.222 4 A C 0.089 177.670 177.584 -0.006 0.000 2.875 4 A CA -0.440 51.595 52.037 -0.004 0.000 1.652 4 A CB -0.399 18.600 19.000 -0.003 0.000 0.208 4 A HN 0.588 nan 8.150 nan 0.000 0.616 5 K N 2.258 122.654 120.400 -0.006 0.000 2.597 5 K HA 0.026 4.346 4.320 0.000 0.000 0.228 5 K C 1.329 177.922 176.600 -0.012 0.000 1.138 5 K CA 0.882 57.164 56.287 -0.008 0.000 1.185 5 K CB -0.754 31.743 32.500 -0.005 0.000 1.195 5 K HN 0.556 nan 8.250 nan 0.000 0.237 6 T N -1.144 113.401 114.554 -0.015 0.000 2.987 6 T HA -0.202 4.149 4.350 0.000 0.000 0.269 6 T C 1.844 176.526 174.700 -0.031 0.000 1.158 6 T CA 0.917 63.003 62.100 -0.022 0.000 1.094 6 T CB -0.607 68.245 68.868 -0.026 0.000 0.818 6 T HN 0.572 nan 8.240 nan 0.000 0.574 7 G N 2.444 111.229 108.800 -0.025 0.000 2.783 7 G HA2 -0.362 3.598 3.960 0.000 0.000 0.225 7 G HA3 -0.362 3.598 3.960 0.000 0.000 0.225 7 G C 1.601 176.484 174.900 -0.028 0.000 1.191 7 G CA 2.447 47.532 45.100 -0.025 0.000 0.774 7 G HN 0.635 nan 8.290 nan 0.000 0.632 8 V N 0.539 120.442 119.914 -0.018 0.000 2.215 8 V HA -0.286 3.834 4.120 0.000 0.000 0.249 8 V C 2.899 178.979 176.094 -0.023 0.000 1.054 8 V CA 2.444 64.735 62.300 -0.014 0.000 1.012 8 V CB -1.616 30.202 31.823 -0.009 0.000 0.639 8 V HN 0.290 nan 8.190 nan 0.000 0.448 9 V N 0.403 120.301 119.914 -0.027 0.000 2.226 9 V HA -0.404 3.716 4.120 0.000 0.000 0.254 9 V C 2.716 178.774 176.094 -0.060 0.000 1.065 9 V CA 3.044 65.325 62.300 -0.032 0.000 1.039 9 V CB -1.058 30.747 31.823 -0.030 0.000 0.653 9 V HN 0.503 nan 8.190 nan 0.000 0.450 10 R N 0.188 120.625 120.500 -0.106 0.000 2.073 10 R HA -0.196 4.144 4.340 0.000 0.000 0.234 10 R C 2.688 178.850 176.300 -0.230 0.000 1.134 10 R CA 1.841 57.798 56.100 -0.238 0.000 0.952 10 R CB -0.386 29.735 30.300 -0.298 0.000 0.850 10 R HN 0.688 nan 8.270 nan 0.000 0.433 11 R N 0.747 121.184 120.500 -0.106 0.000 2.134 11 R HA -0.234 4.106 4.340 0.000 0.000 0.248 11 R C 1.892 178.206 176.300 0.023 0.000 1.143 11 R CA 1.961 58.051 56.100 -0.016 0.000 0.957 11 R CB -0.555 29.750 30.300 0.009 0.000 0.867 11 R HN 0.252 nan 8.270 nan 0.000 0.441 12 R N 0.771 121.272 120.500 0.000 0.000 2.092 12 R HA -0.039 4.301 4.340 0.000 0.000 0.226 12 R C 2.358 178.694 176.300 0.061 0.000 1.140 12 R CA 1.444 57.560 56.100 0.027 0.000 0.910 12 R CB -0.439 29.867 30.300 0.011 0.000 0.822 12 R HN 0.159 nan 8.270 nan 0.000 0.433 13 K N 0.780 121.206 120.400 0.043 0.000 2.137 13 K HA -0.272 4.048 4.320 0.000 0.000 0.216 13 K C 1.945 178.671 176.600 0.210 0.000 1.052 13 K CA 1.882 58.229 56.287 0.101 0.000 0.939 13 K CB -1.077 31.478 32.500 0.091 0.000 0.724 13 K HN 0.598 nan 8.250 nan 0.000 0.465 14 H N 0.239 119.329 119.070 0.034 0.000 2.256 14 H HA -0.086 4.470 4.556 0.000 0.000 0.301 14 H C 2.432 177.767 175.328 0.011 0.000 1.062 14 H CA 1.481 57.555 56.048 0.043 0.000 1.283 14 H CB -0.069 29.744 29.762 0.086 0.000 1.379 14 H HN 0.249 nan 8.280 nan 0.000 0.493 15 K N 1.853 122.337 120.400 0.141 0.000 2.173 15 K HA -0.244 4.076 4.320 0.000 0.000 0.207 15 K C 2.193 178.807 176.600 0.023 0.000 1.046 15 K CA 1.871 58.188 56.287 0.049 0.000 0.929 15 K CB -0.068 32.456 32.500 0.040 0.000 0.720 15 K HN 0.133 nan 8.250 nan 0.000 0.453 16 K N 0.762 121.187 120.400 0.041 0.000 2.000 16 K HA -0.208 4.112 4.320 0.000 0.000 0.218 16 K C 1.962 178.564 176.600 0.003 0.000 1.053 16 K CA 2.071 58.371 56.287 0.022 0.000 0.946 16 K CB -0.249 32.270 32.500 0.032 0.000 0.723 16 K HN 0.178 nan 8.250 nan 0.000 0.446 17 I N 2.424 122.999 120.570 0.007 0.000 2.185 17 I HA -0.316 3.854 4.170 0.000 0.000 0.246 17 I C 2.532 178.614 176.117 -0.058 0.000 1.088 17 I CA 0.934 62.214 61.300 -0.033 0.000 1.347 17 I CB -1.676 36.297 38.000 -0.045 0.000 1.041 17 I HN 0.400 nan 8.210 nan 0.000 0.415 18 L N 1.435 122.615 121.223 -0.072 0.000 1.991 18 L HA -0.275 4.065 4.340 0.000 0.000 0.221 18 L C 2.467 179.304 176.870 -0.054 0.000 1.079 18 L CA 2.214 56.990 54.840 -0.105 0.000 0.778 18 L CB -1.332 40.677 42.059 -0.083 0.000 0.893 18 L HN 0.260 nan 8.230 nan 0.000 0.437 19 K N -0.875 119.509 120.400 -0.028 0.000 2.097 19 K HA -0.132 4.188 4.320 0.000 0.000 0.206 19 K C 2.215 178.821 176.600 0.009 0.000 1.049 19 K CA 1.227 57.508 56.287 -0.010 0.000 0.933 19 K CB -0.094 32.401 32.500 -0.007 0.000 0.717 19 K HN 0.419 nan 8.250 nan 0.000 0.442 20 L N 0.937 122.161 121.223 0.003 0.000 1.997 20 L HA -0.226 4.114 4.340 0.000 0.000 0.227 20 L C 1.215 178.139 176.870 0.091 0.000 1.087 20 L CA 1.179 56.028 54.840 0.016 0.000 0.797 20 L CB -1.129 40.911 42.059 -0.031 0.000 0.902 20 L HN 0.184 nan 8.230 nan 0.000 0.441 21 A N 0.415 123.289 122.820 0.090 0.000 2.505 21 A HA 0.044 4.364 4.320 0.000 0.000 0.271 21 A C 1.231 178.929 177.584 0.191 0.000 1.112 21 A CA 0.105 52.283 52.037 0.235 0.000 0.781 21 A CB 0.054 19.111 19.000 0.096 0.000 1.059 21 A HN 0.313 nan 8.150 nan 0.000 0.508 22 K N 2.352 122.883 120.400 0.219 0.000 2.007 22 K HA 0.129 4.449 4.320 0.000 0.000 0.206 22 K C 0.953 177.490 176.600 -0.106 0.000 1.047 22 K CA 1.072 57.309 56.287 -0.082 0.000 0.937 22 K CB 0.115 32.418 32.500 -0.327 0.000 0.718 22 K HN 1.213 nan 8.250 nan 0.000 0.438 23 G N 0.242 108.958 108.800 -0.140 0.000 2.596 23 G HA2 -0.050 3.910 3.960 0.000 0.000 0.233 23 G HA3 -0.050 3.910 3.960 0.000 0.000 0.233 23 G C -0.375 174.468 174.900 -0.095 0.000 2.234 23 G CA -0.788 44.292 45.100 -0.034 0.000 0.878 23 G HN -0.012 nan 8.290 nan 0.000 0.491 24 Y N -0.627 119.685 120.300 0.020 0.000 2.990 24 Y HA 0.285 4.835 4.550 -0.000 0.000 0.493 24 Y C 1.639 177.567 175.900 0.047 0.000 0.942 24 Y CA 0.183 58.310 58.100 0.046 0.000 2.073 24 Y CB -0.246 38.279 38.460 0.108 0.000 1.642 24 Y HN 0.381 nan 8.280 nan 0.000 0.689 25 W N 1.783 123.227 121.300 0.240 0.000 2.485 25 W HA 0.373 5.033 4.660 -0.000 0.000 0.315 25 W C 0.650 177.233 176.519 0.106 0.000 1.304 25 W CA -0.754 56.664 57.345 0.122 0.000 1.345 25 W CB 0.006 29.526 29.460 0.100 0.000 1.368 25 W HN 0.504 nan 8.180 nan 0.000 0.497 26 G N 5.411 114.418 108.800 0.345 0.000 2.281 26 G HA2 -0.028 3.932 3.960 0.000 0.000 0.236 26 G HA3 -0.028 3.932 3.960 0.000 0.000 0.236 26 G C 0.531 175.736 174.900 0.508 0.000 1.053 26 G CA 0.953 46.273 45.100 0.367 0.000 0.874 26 G HN 1.007 nan 8.290 nan 0.000 0.450 27 L N -0.883 120.513 121.223 0.290 0.000 2.231 27 L HA -0.274 4.066 4.340 0.000 0.000 0.470 27 L C 2.368 179.349 176.870 0.185 0.000 0.724 27 L CA 2.122 57.090 54.840 0.214 0.000 3.325 27 L CB -1.140 41.026 42.059 0.178 0.000 0.572 27 L HN 0.762 nan 8.230 nan 0.000 0.798 28 R N 0.884 121.509 120.500 0.209 0.000 2.317 28 R HA 0.175 4.515 4.340 0.000 0.000 0.208 28 R C 1.626 178.019 176.300 0.156 0.000 0.914 28 R CA 0.957 57.144 56.100 0.145 0.000 1.060 28 R CB 0.010 30.386 30.300 0.127 0.000 1.015 28 R HN 0.585 nan 8.270 nan 0.000 0.498 29 S N 0.856 116.693 115.700 0.230 0.000 2.441 29 S HA 0.095 4.565 4.470 0.000 0.000 0.224 29 S C 1.451 176.137 174.600 0.143 0.000 1.043 29 S CA -0.243 58.116 58.200 0.265 0.000 0.948 29 S CB 0.272 63.626 63.200 0.256 0.000 0.810 29 S HN 0.191 nan 8.310 nan 0.000 0.504 30 K N 2.301 122.763 120.400 0.103 0.000 2.308 30 K HA 0.227 4.547 4.320 0.000 0.000 0.197 30 K C 1.795 178.355 176.600 -0.066 0.000 1.049 30 K CA 0.932 57.218 56.287 -0.002 0.000 0.991 30 K CB -1.128 31.411 32.500 0.064 0.000 0.836 30 K HN 0.550 nan 8.250 nan 0.000 0.500 31 S N 1.794 117.586 115.700 0.153 0.000 2.498 31 S HA -0.272 4.198 4.470 0.000 0.000 0.274 31 S C 0.807 175.715 174.600 0.512 0.000 0.980 31 S CA 1.002 59.404 58.200 0.336 0.000 0.964 31 S CB -1.335 61.972 63.200 0.178 0.000 0.728 31 S HN 0.233 nan 8.310 nan 0.000 0.521 32 F N 0.107 120.049 119.950 -0.013 0.000 2.182 32 F HA -0.433 4.094 4.527 -0.000 0.000 0.215 32 F C 2.195 177.958 175.800 -0.061 0.000 1.393 32 F CA 1.585 59.544 58.000 -0.068 0.000 2.035 32 F CB -1.970 36.977 39.000 -0.090 0.000 0.475 32 F HN 0.287 nan 8.300 nan 0.000 0.233 33 R N 0.695 121.368 120.500 0.287 0.000 2.280 33 R HA -0.165 4.175 4.340 0.000 0.000 0.209 33 R C 1.998 178.365 176.300 0.111 0.000 1.059 33 R CA 1.769 57.945 56.100 0.126 0.000 0.847 33 R CB -0.438 29.901 30.300 0.066 0.000 0.763 33 R HN 0.224 nan 8.270 nan 0.000 0.452 34 K N 0.424 120.878 120.400 0.090 0.000 2.366 34 K HA -0.185 4.135 4.320 0.000 0.000 0.202 34 K C 1.678 178.318 176.600 0.066 0.000 1.045 34 K CA 1.239 57.561 56.287 0.058 0.000 0.934 34 K CB -0.445 32.083 32.500 0.046 0.000 0.746 34 K HN 0.413 nan 8.250 nan 0.000 0.470 35 A N 1.428 124.302 122.820 0.091 0.000 1.824 35 A HA -0.209 4.111 4.320 0.000 0.000 0.215 35 A C 2.110 179.715 177.584 0.036 0.000 1.209 35 A CA 1.624 53.679 52.037 0.030 0.000 0.614 35 A CB -0.604 18.392 19.000 -0.006 0.000 0.852 35 A HN 0.301 nan 8.150 nan 0.000 0.447 36 R N -0.388 120.164 120.500 0.087 0.000 2.224 36 R HA -0.281 4.059 4.340 0.000 0.000 0.251 36 R C 2.222 178.808 176.300 0.476 0.000 1.123 36 R CA 2.191 58.418 56.100 0.212 0.000 0.944 36 R CB -0.771 29.721 30.300 0.319 0.000 0.910 36 R HN 0.740 nan 8.270 nan 0.000 0.440 37 E N -0.267 120.135 120.200 0.338 0.000 2.019 37 E HA -0.242 4.108 4.350 0.000 0.000 0.208 37 E C 2.096 178.809 176.600 0.189 0.000 1.030 37 E CA 2.438 58.931 56.400 0.155 0.000 0.856 37 E CB -0.303 29.366 29.700 -0.052 0.000 0.781 37 E HN 0.540 nan 8.360 nan 0.000 0.471 38 T N 1.195 115.772 114.554 0.038 0.000 2.718 38 T HA -0.267 4.083 4.350 0.000 0.000 0.266 38 T C 1.970 176.621 174.700 -0.082 0.000 1.033 38 T CA 1.521 63.593 62.100 -0.047 0.000 1.151 38 T CB -0.589 68.201 68.868 -0.130 0.000 0.853 38 T HN 0.111 nan 8.240 nan 0.000 0.466 39 L N -0.415 120.767 121.223 -0.069 0.000 1.976 39 L HA -0.013 4.327 4.340 0.000 0.000 0.209 39 L C 2.515 179.384 176.870 -0.000 0.000 1.071 39 L CA 1.691 56.462 54.840 -0.114 0.000 0.746 39 L CB -0.449 41.505 42.059 -0.175 0.000 0.890 39 L HN 0.169 nan 8.230 nan 0.000 0.432 40 F N 0.055 119.930 119.950 -0.126 0.000 2.184 40 F HA -0.304 4.223 4.527 -0.000 0.000 0.301 40 F C 2.539 178.232 175.800 -0.178 0.000 1.076 40 F CA 0.983 58.892 58.000 -0.152 0.000 1.295 40 F CB -1.639 37.276 39.000 -0.141 0.000 1.026 40 F HN 0.144 nan 8.300 nan 0.000 0.494 41 A N 0.552 123.437 122.820 0.109 0.000 1.849 41 A HA -0.128 4.192 4.320 0.000 0.000 0.217 41 A C 2.553 180.172 177.584 0.058 0.000 1.202 41 A CA 2.548 54.581 52.037 -0.006 0.000 0.629 41 A CB -1.506 17.543 19.000 0.080 0.000 0.834 41 A HN 0.344 nan 8.150 nan 0.000 0.447 42 A N -0.775 122.138 122.820 0.154 0.000 1.863 42 A HA -0.047 4.273 4.320 0.000 0.000 0.218 42 A C 2.647 180.300 177.584 0.116 0.000 1.233 42 A CA 2.927 55.100 52.037 0.227 0.000 0.655 42 A CB -1.839 17.246 19.000 0.142 0.000 0.839 42 A HN 1.243 nan 8.150 nan 0.000 0.454 43 G N -0.203 108.577 108.800 -0.034 0.000 2.766 43 G HA2 -0.436 3.524 3.960 0.000 0.000 0.222 43 G HA3 -0.436 3.524 3.960 0.000 0.000 0.222 43 G C 1.458 176.144 174.900 -0.357 0.000 1.225 43 G CA 1.328 46.317 45.100 -0.184 0.000 0.784 43 G HN 0.615 nan 8.290 nan 0.000 0.631 44 N N -0.450 117.954 118.700 -0.493 0.000 2.205 44 N HA -0.125 4.615 4.740 0.000 0.000 0.186 44 N C 1.921 177.325 175.510 -0.176 0.000 1.015 44 N CA 1.245 53.986 53.050 -0.514 0.000 0.862 44 N CB -0.265 38.002 38.487 -0.367 0.000 0.986 44 N HN 0.394 nan 8.380 nan 0.000 0.429 45 Y N 1.595 121.783 120.300 -0.187 0.000 2.034 45 Y HA -0.195 4.355 4.550 0.000 0.000 0.269 45 Y C 2.616 178.093 175.900 -0.706 0.000 1.125 45 Y CA 1.113 58.981 58.100 -0.387 0.000 1.097 45 Y CB -1.136 37.279 38.460 -0.075 0.000 0.978 45 Y HN 0.028 nan 8.280 nan 0.000 0.480 46 A N -0.759 122.113 122.820 0.087 0.000 1.958 46 A HA -0.288 4.032 4.320 0.000 0.000 0.221 46 A C 2.118 179.822 177.584 0.200 0.000 1.178 46 A CA 1.766 53.975 52.037 0.286 0.000 0.642 46 A CB -1.561 17.603 19.000 0.274 0.000 0.816 46 A HN 0.643 nan 8.150 nan 0.000 0.453 47 Y N -0.605 119.675 120.300 -0.033 0.000 1.885 47 Y HA -0.334 4.216 4.550 -0.000 0.000 0.233 47 Y C 2.965 178.857 175.900 -0.014 0.000 1.104 47 Y CA 1.345 59.431 58.100 -0.023 0.000 1.045 47 Y CB -0.465 37.963 38.460 -0.054 0.000 0.906 47 Y HN 0.378 nan 8.280 nan 0.000 0.508 48 A N -0.422 122.475 122.820 0.128 0.000 1.986 48 A HA -0.259 4.061 4.320 0.000 0.000 0.220 48 A C 1.694 179.373 177.584 0.159 0.000 1.171 48 A CA 1.905 53.994 52.037 0.087 0.000 0.640 48 A CB -1.003 18.046 19.000 0.082 0.000 0.811 48 A HN 0.619 nan 8.150 nan 0.000 0.451 49 H N 0.159 119.340 119.070 0.185 0.000 2.446 49 H HA -0.147 4.409 4.556 0.000 0.000 0.296 49 H C 2.222 177.617 175.328 0.111 0.000 1.047 49 H CA 1.996 58.130 56.048 0.142 0.000 1.156 49 H CB -0.828 29.022 29.762 0.146 0.000 1.405 49 H HN 0.514 nan 8.280 nan 0.000 0.588 50 R N 1.036 121.702 120.500 0.276 0.000 2.133 50 R HA -0.149 4.191 4.340 0.000 0.000 0.247 50 R C 2.401 178.775 176.300 0.123 0.000 1.151 50 R CA 1.499 57.700 56.100 0.168 0.000 0.971 50 R CB -0.228 30.155 30.300 0.139 0.000 0.866 50 R HN 0.357 nan 8.270 nan 0.000 0.447 51 K N 0.360 120.824 120.400 0.107 0.000 2.000 51 K HA -0.236 4.084 4.320 0.000 0.000 0.218 51 K C 2.050 178.697 176.600 0.079 0.000 1.053 51 K CA 2.211 58.534 56.287 0.061 0.000 0.946 51 K CB -0.168 32.351 32.500 0.032 0.000 0.723 51 K HN 0.184 nan 8.250 nan 0.000 0.446 52 R N 0.964 121.530 120.500 0.109 0.000 2.240 52 R HA 0.064 4.404 4.340 0.000 0.000 0.203 52 R C 1.655 178.026 176.300 0.117 0.000 1.011 52 R CA 0.871 57.033 56.100 0.103 0.000 1.007 52 R CB -0.685 29.678 30.300 0.104 0.000 0.911 52 R HN 0.062 nan 8.270 nan 0.000 0.468 53 R N 0.959 121.542 120.500 0.137 0.000 2.293 53 R HA -0.278 4.062 4.340 0.000 0.000 0.270 53 R C 0.902 177.324 176.300 0.204 0.000 1.192 53 R CA 2.083 58.281 56.100 0.164 0.000 1.017 53 R CB -0.160 30.243 30.300 0.172 0.000 0.887 53 R HN 0.178 nan 8.270 nan 0.000 0.480 54 K N 0.021 120.514 120.400 0.155 0.000 1.971 54 K HA -0.167 4.153 4.320 0.000 0.000 0.221 54 K C 1.801 178.503 176.600 0.170 0.000 1.050 54 K CA 1.913 58.289 56.287 0.148 0.000 0.967 54 K CB -0.452 32.100 32.500 0.086 0.000 0.733 54 K HN 0.036 nan 8.250 nan 0.000 0.445 55 R N 1.484 122.056 120.500 0.120 0.000 2.224 55 R HA -0.225 4.115 4.340 0.000 0.000 0.255 55 R C 1.830 178.197 176.300 0.112 0.000 1.130 55 R CA 2.156 58.318 56.100 0.103 0.000 0.957 55 R CB -1.431 28.919 30.300 0.082 0.000 0.907 55 R HN 0.409 nan 8.270 nan 0.000 0.446 56 D N -0.518 119.949 120.400 0.112 0.000 2.286 56 D HA -0.213 4.427 4.640 0.000 0.000 0.197 56 D C 1.948 178.276 176.300 0.046 0.000 1.015 56 D CA 1.658 55.688 54.000 0.051 0.000 0.871 56 D CB -0.692 40.151 40.800 0.072 0.000 1.044 56 D HN 0.147 nan 8.370 nan 0.000 0.459 57 F N 1.273 121.318 119.950 0.158 0.000 2.126 57 F HA -0.168 4.359 4.527 0.000 0.000 0.299 57 F C 2.453 178.440 175.800 0.311 0.000 1.096 57 F CA 1.539 59.713 58.000 0.291 0.000 1.255 57 F CB -0.338 38.903 39.000 0.401 0.000 0.997 57 F HN 0.003 nan 8.300 nan 0.000 0.479 58 R N 0.540 121.225 120.500 0.308 0.000 2.159 58 R HA -0.255 4.085 4.340 0.000 0.000 0.249 58 R C 2.149 178.566 176.300 0.195 0.000 1.136 58 R CA 1.986 58.196 56.100 0.183 0.000 0.951 58 R CB -0.799 29.570 30.300 0.114 0.000 0.876 58 R HN 0.130 nan 8.270 nan 0.000 0.440 59 R N 0.556 121.140 120.500 0.140 0.000 2.061 59 R HA -0.023 4.317 4.340 0.000 0.000 0.230 59 R C 2.461 178.825 176.300 0.106 0.000 1.140 59 R CA 1.152 57.305 56.100 0.088 0.000 0.940 59 R CB -1.120 29.201 30.300 0.034 0.000 0.839 59 R HN 0.184 nan 8.270 nan 0.000 0.429 60 L N -0.036 121.217 121.223 0.050 0.000 2.113 60 L HA -0.279 4.061 4.340 0.000 0.000 0.237 60 L C 2.407 179.340 176.870 0.105 0.000 1.113 60 L CA 2.126 56.941 54.840 -0.043 0.000 0.837 60 L CB -1.386 40.462 42.059 -0.352 0.000 0.929 60 L HN 0.240 nan 8.230 nan 0.000 0.449 61 W N -1.149 120.193 121.300 0.070 0.000 2.378 61 W HA -0.019 4.641 4.660 0.000 0.000 0.313 61 W C 2.586 179.136 176.519 0.052 0.000 1.197 61 W CA 0.577 57.986 57.345 0.107 0.000 1.304 61 W CB -0.932 28.641 29.460 0.188 0.000 1.148 61 W HN 0.025 nan 8.180 nan 0.000 0.494 62 I N -0.124 120.628 120.570 0.304 0.000 2.404 62 I HA -0.492 3.678 4.170 0.000 0.000 0.236 62 I C 2.124 178.175 176.117 -0.111 0.000 0.953 62 I CA 2.253 63.592 61.300 0.065 0.000 1.253 62 I CB -1.022 36.989 38.000 0.020 0.000 0.960 62 I HN -0.126 nan 8.210 nan 0.000 0.402 63 V N 0.085 119.978 119.914 -0.035 0.000 2.256 63 V HA -0.209 3.911 4.120 0.000 0.000 0.240 63 V C 2.405 178.477 176.094 -0.036 0.000 1.036 63 V CA 1.752 64.009 62.300 -0.072 0.000 1.008 63 V CB -0.527 31.260 31.823 -0.059 0.000 0.648 63 V HN 0.347 nan 8.190 nan 0.000 0.453 64 R N -0.287 120.200 120.500 -0.022 0.000 2.196 64 R HA -0.268 4.072 4.340 0.000 0.000 0.259 64 R C 2.045 178.334 176.300 -0.019 0.000 1.154 64 R CA 2.267 58.337 56.100 -0.050 0.000 0.976 64 R CB -0.822 29.421 30.300 -0.094 0.000 0.888 64 R HN 0.466 nan 8.270 nan 0.000 0.453 65 I N 0.894 121.512 120.570 0.080 0.000 2.072 65 I HA -0.317 3.853 4.170 0.000 0.000 0.235 65 I C 2.176 178.392 176.117 0.165 0.000 1.058 65 I CA 1.213 62.639 61.300 0.209 0.000 1.320 65 I CB -0.554 37.712 38.000 0.443 0.000 1.047 65 I HN 0.180 nan 8.210 nan 0.000 0.397 66 N N 1.020 119.702 118.700 -0.029 0.000 2.165 66 N HA -0.332 4.408 4.740 0.000 0.000 0.200 66 N C 1.760 177.307 175.510 0.062 0.000 0.991 66 N CA 2.202 55.212 53.050 -0.066 0.000 0.904 66 N CB -0.616 37.753 38.487 -0.198 0.000 1.068 66 N HN 0.484 nan 8.380 nan 0.000 0.530 67 A N 0.895 123.722 122.820 0.012 0.000 1.863 67 A HA -0.184 4.136 4.320 0.000 0.000 0.218 67 A C 2.444 180.049 177.584 0.035 0.000 1.233 67 A CA 3.246 55.283 52.037 -0.000 0.000 0.655 67 A CB -1.328 17.648 19.000 -0.040 0.000 0.839 67 A HN 0.453 nan 8.150 nan 0.000 0.454 68 A N -0.711 122.135 122.820 0.043 0.000 1.898 68 A HA -0.154 4.166 4.320 0.000 0.000 0.216 68 A C 2.483 180.320 177.584 0.421 0.000 1.181 68 A CA 2.116 54.244 52.037 0.153 0.000 0.620 68 A CB -1.677 17.337 19.000 0.024 0.000 0.819 68 A HN 1.304 nan 8.150 nan 0.000 0.442 69 C N -0.143 119.364 119.300 0.345 0.000 2.393 69 C HA -0.140 4.320 4.460 0.000 0.000 0.276 69 C C 2.639 177.766 174.990 0.229 0.000 1.215 69 C CA 1.171 60.320 59.018 0.219 0.000 1.743 69 C CB -1.615 26.324 27.740 0.331 0.000 2.044 69 C HN 0.613 nan 8.230 nan 0.000 0.464 70 R N 0.699 121.329 120.500 0.215 0.000 2.062 70 R HA -0.087 4.253 4.340 0.000 0.000 0.229 70 R C 2.537 178.905 176.300 0.114 0.000 1.128 70 R CA 1.585 57.779 56.100 0.156 0.000 0.960 70 R CB -0.611 29.766 30.300 0.128 0.000 0.855 70 R HN 0.619 nan 8.270 nan 0.000 0.432 71 Q N -0.008 119.841 119.800 0.082 0.000 2.118 71 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 71 Q C 1.827 177.792 176.000 -0.060 0.000 0.998 71 Q CA 2.223 58.009 55.803 -0.029 0.000 0.872 71 Q CB -0.181 28.484 28.738 -0.123 0.000 0.925 71 Q HN 0.549 nan 8.270 nan 0.000 0.414 72 H N -2.339 116.757 119.070 0.043 0.000 2.284 72 H HA 0.056 4.612 4.556 0.000 0.000 0.304 72 H C 1.532 176.878 175.328 0.028 0.000 1.069 72 H CA 1.254 57.323 56.048 0.035 0.000 1.327 72 H CB -0.120 29.664 29.762 0.037 0.000 1.387 72 H HN 0.342 nan 8.280 nan 0.000 0.498 73 G N -1.013 107.890 108.800 0.173 0.000 2.508 73 G HA2 0.297 4.257 3.960 0.000 0.000 0.167 73 G HA3 0.297 4.257 3.960 0.000 0.000 0.167 73 G C -0.482 174.481 174.900 0.105 0.000 1.534 73 G CA -0.248 44.918 45.100 0.110 0.000 0.707 73 G HN 0.089 nan 8.290 nan 0.000 0.717 74 L N 1.317 122.614 121.223 0.123 0.000 2.354 74 L HA 0.424 4.764 4.340 0.000 0.000 0.269 74 L C -0.041 176.945 176.870 0.194 0.000 1.005 74 L CA -0.706 54.216 54.840 0.137 0.000 0.819 74 L CB 1.962 44.096 42.059 0.124 0.000 1.311 74 L HN 0.307 nan 8.230 nan 0.000 0.423 75 N N 0.556 119.367 118.700 0.184 0.000 2.081 75 N HA -0.239 4.501 4.740 0.000 0.000 0.206 75 N C 0.729 176.459 175.510 0.367 0.000 1.364 75 N CA 0.664 53.853 53.050 0.233 0.000 0.867 75 N CB 0.282 38.873 38.487 0.174 0.000 1.019 75 N HN 0.453 nan 8.380 nan 0.000 0.430 76 Y N 1.153 121.562 120.300 0.182 0.000 2.034 76 Y HA -0.288 4.262 4.550 0.000 0.000 0.269 76 Y C 2.787 178.768 175.900 0.135 0.000 1.125 76 Y CA 2.377 60.600 58.100 0.205 0.000 1.097 76 Y CB -1.365 37.181 38.460 0.142 0.000 0.978 76 Y HN 0.721 nan 8.280 nan 0.000 0.480 77 S N -0.454 115.350 115.700 0.174 0.000 2.420 77 S HA -0.403 4.067 4.470 0.000 0.000 0.278 77 S C 2.171 176.780 174.600 0.016 0.000 1.111 77 S CA 3.834 62.041 58.200 0.012 0.000 1.315 77 S CB -1.728 61.483 63.200 0.020 0.000 1.226 77 S HN 0.746 nan 8.310 nan 0.000 0.444 78 T N -0.012 114.604 114.554 0.103 0.000 2.570 78 T HA -0.217 4.133 4.350 0.000 0.000 0.266 78 T C 1.583 176.396 174.700 0.188 0.000 1.071 78 T CA 1.930 64.123 62.100 0.155 0.000 1.172 78 T CB -1.361 67.597 68.868 0.150 0.000 0.864 78 T HN 0.545 nan 8.240 nan 0.000 0.421 79 F N 2.854 122.842 119.950 0.064 0.000 2.011 79 F HA -0.047 4.480 4.527 0.000 0.000 0.296 79 F C 2.219 177.994 175.800 -0.043 0.000 1.144 79 F CA 0.757 58.770 58.000 0.022 0.000 1.185 79 F CB -1.075 37.966 39.000 0.070 0.000 0.961 79 F HN 0.192 nan 8.300 nan 0.000 0.485 80 I N -0.169 119.885 120.570 -0.860 0.000 2.103 80 I HA -0.481 3.689 4.170 0.000 0.000 0.241 80 I C 2.577 178.391 176.117 -0.505 0.000 1.036 80 I CA 2.087 62.769 61.300 -1.030 0.000 1.300 80 I CB -1.052 36.488 38.000 -0.766 0.000 1.010 80 I HN 0.310 nan 8.210 nan 0.000 0.406 81 H N 0.997 119.853 119.070 -0.358 0.000 2.260 81 H HA -0.219 4.337 4.556 -0.000 0.000 0.288 81 H C 2.133 177.349 175.328 -0.187 0.000 1.094 81 H CA 2.002 57.927 56.048 -0.205 0.000 1.197 81 H CB -1.056 28.639 29.762 -0.112 0.000 1.346 81 H HN 0.385 nan 8.280 nan 0.000 0.486 82 G N 0.530 109.277 108.800 -0.088 0.000 2.599 82 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 82 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 82 G C 1.894 176.722 174.900 -0.120 0.000 1.193 82 G CA 1.294 46.340 45.100 -0.089 0.000 0.778 82 G HN 0.455 nan 8.290 nan 0.000 0.589 83 L N 0.479 121.585 121.223 -0.194 0.000 2.064 83 L HA -0.130 4.210 4.340 0.000 0.000 0.216 83 L C 2.668 179.444 176.870 -0.158 0.000 1.077 83 L CA 2.665 57.396 54.840 -0.183 0.000 0.766 83 L CB -0.431 41.340 42.059 -0.482 0.000 0.890 83 L HN 0.238 nan 8.230 nan 0.000 0.435 84 K N 0.039 120.325 120.400 -0.189 0.000 2.021 84 K HA -0.171 4.149 4.320 0.000 0.000 0.205 84 K C 2.188 178.719 176.600 -0.114 0.000 1.047 84 K CA 1.710 57.918 56.287 -0.133 0.000 0.943 84 K CB -0.429 32.003 32.500 -0.113 0.000 0.725 84 K HN 0.260 nan 8.250 nan 0.000 0.439 85 K N 0.400 120.708 120.400 -0.153 0.000 2.228 85 K HA -0.082 4.238 4.320 0.000 0.000 0.205 85 K C -0.171 176.368 176.600 -0.101 0.000 1.045 85 K CA 0.997 57.195 56.287 -0.148 0.000 0.931 85 K CB -0.403 31.971 32.500 -0.210 0.000 0.727 85 K HN 0.214 nan 8.250 nan 0.000 0.458 86 A N 1.521 124.284 122.820 -0.094 0.000 2.540 86 A HA 0.167 4.487 4.320 0.000 0.000 0.264 86 A C 1.156 178.707 177.584 -0.054 0.000 1.080 86 A CA 0.535 52.532 52.037 -0.065 0.000 0.776 86 A CB -0.445 18.522 19.000 -0.056 0.000 1.011 86 A HN 0.535 nan 8.150 nan 0.000 0.514 87 G N 2.344 111.117 108.800 -0.045 0.000 3.035 87 G HA2 -0.200 3.760 3.960 0.000 0.000 0.201 87 G HA3 -0.200 3.760 3.960 0.000 0.000 0.201 87 G C 0.951 175.833 174.900 -0.031 0.000 1.154 87 G CA 1.136 46.215 45.100 -0.036 0.000 0.836 87 G HN 0.876 nan 8.290 nan 0.000 0.935 88 I N 1.747 122.302 120.570 -0.025 0.000 3.646 88 I HA 0.173 4.343 4.170 0.000 0.000 0.301 88 I C 0.594 176.700 176.117 -0.019 0.000 1.276 88 I CA 0.130 61.418 61.300 -0.021 0.000 1.254 88 I CB -1.769 36.221 38.000 -0.016 0.000 1.020 88 I HN 0.468 nan 8.210 nan 0.000 0.473 89 E N 1.594 121.781 120.200 -0.022 0.000 2.220 89 E HA 0.671 5.021 4.350 0.000 0.000 0.256 89 E C -1.172 175.413 176.600 -0.027 0.000 0.881 89 E CA -0.593 55.795 56.400 -0.020 0.000 0.766 89 E CB 2.342 32.032 29.700 -0.017 0.000 1.187 89 E HN -0.069 nan 8.360 nan 0.000 0.419 90 V N 2.556 122.455 119.914 -0.024 0.000 2.766 90 V HA 0.284 4.404 4.120 0.000 0.000 0.286 90 V C -1.598 174.482 176.094 -0.024 0.000 1.237 90 V CA -0.612 61.666 62.300 -0.035 0.000 0.934 90 V CB 1.937 33.727 31.823 -0.056 0.000 1.068 90 V HN 0.864 nan 8.190 nan 0.000 0.451 91 D N 1.942 122.340 120.400 -0.002 0.000 2.878 91 D HA 0.401 5.041 4.640 0.000 0.000 0.211 91 D C 0.357 176.693 176.300 0.060 0.000 1.271 91 D CA -0.555 53.452 54.000 0.011 0.000 0.845 91 D CB 2.146 42.959 40.800 0.021 0.000 1.679 91 D HN 0.402 nan 8.370 nan 0.000 0.536 92 R N 2.029 122.540 120.500 0.018 0.000 2.103 92 R HA 0.141 4.481 4.340 0.000 0.000 0.212 92 R C 0.466 176.740 176.300 -0.044 0.000 1.107 92 R CA 0.110 56.240 56.100 0.051 0.000 1.025 92 R CB 0.262 30.551 30.300 -0.018 0.000 0.929 92 R HN 0.091 nan 8.270 nan 0.000 0.456 93 K N 1.745 121.942 120.400 -0.338 0.000 2.914 93 K HA 0.005 4.325 4.320 0.000 0.000 0.246 93 K C -0.020 176.529 176.600 -0.086 0.000 0.949 93 K CA 0.391 56.132 56.287 -0.911 0.000 1.136 93 K CB -0.145 31.926 32.500 -0.715 0.000 0.976 93 K HN 0.332 nan 8.250 nan 0.000 0.473 94 N N -1.034 117.874 118.700 0.346 0.000 2.182 94 N HA 0.086 4.826 4.740 0.000 0.000 0.262 94 N C 1.554 177.394 175.510 0.550 0.000 1.063 94 N CA -0.066 53.268 53.050 0.474 0.000 0.787 94 N CB 0.159 38.801 38.487 0.259 0.000 1.699 94 N HN -0.021 nan 8.380 nan 0.000 0.616 95 L N 1.957 123.520 121.223 0.566 0.000 2.064 95 L HA -0.325 4.015 4.340 0.000 0.000 0.234 95 L C 2.551 179.732 176.870 0.520 0.000 1.103 95 L CA 2.362 57.676 54.840 0.790 0.000 0.824 95 L CB -1.020 41.521 42.059 0.803 0.000 0.919 95 L HN 0.139 nan 8.230 nan 0.000 0.447 96 A N 0.103 123.202 122.820 0.465 0.000 1.869 96 A HA -0.330 3.990 4.320 0.000 0.000 0.218 96 A C 1.816 179.386 177.584 -0.023 0.000 1.203 96 A CA 2.557 54.643 52.037 0.082 0.000 0.638 96 A CB -1.082 17.872 19.000 -0.077 0.000 0.831 96 A HN 0.533 nan 8.150 nan 0.000 0.450 97 D N -0.612 119.858 120.400 0.117 0.000 2.242 97 D HA -0.213 4.427 4.640 0.000 0.000 0.190 97 D C 1.755 178.097 176.300 0.070 0.000 1.012 97 D CA 1.847 55.901 54.000 0.089 0.000 0.875 97 D CB -0.115 40.808 40.800 0.206 0.000 0.922 97 D HN 0.300 nan 8.370 nan 0.000 0.448 98 L N -0.108 121.214 121.223 0.165 0.000 2.102 98 L HA 0.147 4.487 4.340 0.000 0.000 0.202 98 L C 2.485 179.359 176.870 0.007 0.000 1.076 98 L CA 1.243 56.212 54.840 0.215 0.000 0.761 98 L CB -1.656 40.711 42.059 0.513 0.000 0.921 98 L HN 0.020 nan 8.230 nan 0.000 0.444 99 A N 0.305 122.624 122.820 -0.835 0.000 2.024 99 A HA -0.140 4.180 4.320 0.000 0.000 0.220 99 A C 2.347 179.746 177.584 -0.308 0.000 1.164 99 A CA 1.963 53.474 52.037 -0.878 0.000 0.643 99 A CB -0.807 17.257 19.000 -1.560 0.000 0.806 99 A HN 0.321 nan 8.150 nan 0.000 0.451 100 V N -0.216 119.533 119.914 -0.274 0.000 2.231 100 V HA -0.246 3.874 4.120 0.000 0.000 0.240 100 V C 2.394 178.445 176.094 -0.071 0.000 1.039 100 V CA 1.899 64.110 62.300 -0.149 0.000 0.998 100 V CB -1.180 30.557 31.823 -0.143 0.000 0.639 100 V HN 0.697 nan 8.190 nan 0.000 0.451 101 R N 0.798 121.276 120.500 -0.037 0.000 2.115 101 R HA 0.051 4.391 4.340 0.000 0.000 0.226 101 R C 0.416 176.730 176.300 0.022 0.000 1.100 101 R CA 1.375 57.473 56.100 -0.004 0.000 0.980 101 R CB -0.297 30.009 30.300 0.009 0.000 0.875 101 R HN 0.506 nan 8.270 nan 0.000 0.445 102 E N 0.977 121.208 120.200 0.051 0.000 3.037 102 E HA 0.226 4.576 4.350 0.000 0.000 0.220 102 E C -2.002 174.663 176.600 0.110 0.000 1.142 102 E CA -2.872 53.572 56.400 0.073 0.000 0.888 102 E CB 1.601 31.350 29.700 0.082 0.000 1.329 102 E HN 0.027 nan 8.360 nan 0.000 0.409 103 P HA -0.316 nan 4.420 nan 0.000 0.218 103 P C 0.786 178.196 177.300 0.184 0.000 1.152 103 P CA 1.506 64.692 63.100 0.142 0.000 0.857 103 P CB 0.582 32.326 31.700 0.073 0.000 0.787 104 Q N -0.202 119.668 119.800 0.116 0.000 1.942 104 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 104 Q C 2.450 178.508 176.000 0.097 0.000 0.987 104 Q CA 1.216 57.073 55.803 0.090 0.000 0.844 104 Q CB -1.428 27.346 28.738 0.060 0.000 0.911 104 Q HN 0.007 nan 8.270 nan 0.000 0.423 105 V N 0.427 120.403 119.914 0.104 0.000 2.242 105 V HA -0.348 3.772 4.120 0.000 0.000 0.257 105 V C 1.933 178.091 176.094 0.107 0.000 1.073 105 V CA 2.172 64.538 62.300 0.110 0.000 1.058 105 V CB -0.459 31.454 31.823 0.151 0.000 0.664 105 V HN 0.343 nan 8.190 nan 0.000 0.451 106 F N 0.479 120.394 119.950 -0.058 0.000 2.031 106 F HA -0.008 4.519 4.527 -0.000 0.000 0.295 106 F C 2.423 178.033 175.800 -0.317 0.000 1.133 106 F CA 1.757 59.626 58.000 -0.219 0.000 1.188 106 F CB -1.439 37.404 39.000 -0.261 0.000 0.974 106 F HN 0.254 nan 8.300 nan 0.000 0.473 107 A N 0.436 123.225 122.820 -0.052 0.000 1.920 107 A HA -0.384 3.936 4.320 0.000 0.000 0.229 107 A C 2.262 179.781 177.584 -0.108 0.000 1.516 107 A CA 2.938 54.965 52.037 -0.017 0.000 0.714 107 A CB -1.348 17.721 19.000 0.116 0.000 0.845 107 A HN 0.599 nan 8.150 nan 0.000 0.493 108 E N 0.540 120.693 120.200 -0.079 0.000 2.016 108 E HA -0.147 4.203 4.350 0.000 0.000 0.190 108 E C 2.072 178.579 176.600 -0.155 0.000 0.985 108 E CA 1.438 57.785 56.400 -0.089 0.000 0.802 108 E CB -1.053 28.621 29.700 -0.043 0.000 0.762 108 E HN 0.659 nan 8.360 nan 0.000 0.448 109 L N 1.296 122.394 121.223 -0.209 0.000 2.171 109 L HA -0.238 4.102 4.340 0.000 0.000 0.216 109 L C 2.779 179.488 176.870 -0.269 0.000 1.084 109 L CA 1.387 56.079 54.840 -0.247 0.000 0.771 109 L CB -1.152 40.667 42.059 -0.401 0.000 0.890 109 L HN -0.027 nan 8.230 nan 0.000 0.437 110 V N 0.824 120.512 119.914 -0.376 0.000 2.231 110 V HA -0.321 3.799 4.120 0.000 0.000 0.239 110 V C 2.608 178.614 176.094 -0.148 0.000 1.035 110 V CA 2.252 64.352 62.300 -0.333 0.000 0.989 110 V CB -0.881 30.724 31.823 -0.363 0.000 0.636 110 V HN 0.711 nan 8.190 nan 0.000 0.457 111 E N 0.671 120.807 120.200 -0.107 0.000 2.132 111 E HA -0.390 3.960 4.350 0.000 0.000 0.218 111 E C 2.238 178.813 176.600 -0.042 0.000 1.058 111 E CA 2.376 58.746 56.400 -0.051 0.000 0.882 111 E CB -0.610 29.068 29.700 -0.036 0.000 0.774 111 E HN 0.504 nan 8.360 nan 0.000 0.467 112 R N 0.704 121.173 120.500 -0.052 0.000 2.080 112 R HA -0.133 4.207 4.340 0.000 0.000 0.236 112 R C 2.675 178.960 176.300 -0.025 0.000 1.137 112 R CA 1.654 57.732 56.100 -0.037 0.000 0.943 112 R CB -0.545 29.731 30.300 -0.040 0.000 0.846 112 R HN 0.391 nan 8.270 nan 0.000 0.431 113 A N 2.254 125.064 122.820 -0.017 0.000 1.902 113 A HA -0.249 4.071 4.320 0.000 0.000 0.217 113 A C 2.006 179.607 177.584 0.030 0.000 1.181 113 A CA 1.986 54.040 52.037 0.029 0.000 0.623 113 A CB -0.547 18.538 19.000 0.141 0.000 0.818 113 A HN 0.463 nan 8.150 nan 0.000 0.443 114 K N -0.117 120.299 120.400 0.026 0.000 2.059 114 K HA -0.162 4.158 4.320 0.000 0.000 0.212 114 K C 2.068 178.675 176.600 0.011 0.000 1.050 114 K CA 1.858 58.164 56.287 0.031 0.000 0.927 114 K CB -0.745 31.765 32.500 0.017 0.000 0.714 114 K HN 0.289 nan 8.250 nan 0.000 0.447 115 A N 1.939 124.758 122.820 -0.002 0.000 1.877 115 A HA -0.050 4.270 4.320 0.000 0.000 0.216 115 A C 2.629 180.200 177.584 -0.021 0.000 1.186 115 A CA 2.235 54.266 52.037 -0.010 0.000 0.620 115 A CB -1.118 17.874 19.000 -0.013 0.000 0.822 115 A HN 0.565 nan 8.150 nan 0.000 0.443 116 A N -0.729 122.075 122.820 -0.027 0.000 1.957 116 A HA -0.380 3.940 4.320 0.000 0.000 0.224 116 A C 2.093 179.635 177.584 -0.069 0.000 1.287 116 A CA 2.453 54.461 52.037 -0.048 0.000 0.682 116 A CB -0.678 18.292 19.000 -0.050 0.000 0.833 116 A HN 0.631 nan 8.150 nan 0.000 0.482 117 Q N -1.525 118.236 119.800 -0.065 0.000 2.008 117 Q HA 0.359 4.699 4.340 0.000 0.000 0.196 117 Q C 1.245 177.219 176.000 -0.044 0.000 0.973 117 Q CA 1.249 57.004 55.803 -0.080 0.000 0.826 117 Q CB -0.693 28.012 28.738 -0.055 0.000 0.894 117 Q HN 1.170 nan 8.270 nan 0.000 0.439 118 G N 0.000 108.787 108.800 -0.021 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 -0.011 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925