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 2wrj_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 2.039 122.538 120.500 -0.001 0.000 2.239 3 R HA 0.716 5.056 4.340 0.000 0.000 0.332 3 R C -0.191 176.107 176.300 -0.002 0.000 0.988 3 R CA -0.297 55.802 56.100 -0.001 0.000 0.859 3 R CB 0.926 31.225 30.300 -0.001 0.000 1.148 3 R HN 0.445 nan 8.270 nan 0.000 0.482 4 A N 6.356 129.174 122.820 -0.002 0.000 3.056 4 A HA 0.143 4.463 4.320 0.000 0.000 0.274 4 A C -0.001 177.581 177.584 -0.004 0.000 1.661 4 A CA -0.647 51.388 52.037 -0.003 0.000 1.363 4 A CB -0.490 18.507 19.000 -0.004 0.000 1.139 4 A HN 0.866 nan 8.150 nan 0.000 0.598 5 K N -0.154 120.245 120.400 -0.003 0.000 2.402 5 K HA 0.096 4.416 4.320 0.000 0.000 0.265 5 K C 0.770 177.367 176.600 -0.005 0.000 0.978 5 K CA 0.393 56.678 56.287 -0.003 0.000 0.913 5 K CB -0.016 32.483 32.500 -0.002 0.000 0.954 5 K HN 0.135 nan 8.250 nan 0.000 0.511 6 T N 1.078 115.630 114.554 -0.005 0.000 2.699 6 T HA -0.149 4.201 4.350 0.000 0.000 0.268 6 T C 1.271 175.966 174.700 -0.008 0.000 1.036 6 T CA 1.835 63.930 62.100 -0.008 0.000 1.147 6 T CB -0.863 68.001 68.868 -0.007 0.000 0.862 6 T HN 0.957 nan 8.240 nan 0.000 0.446 7 G N -0.007 108.791 108.800 -0.004 0.000 2.591 7 G HA2 -0.348 3.612 3.960 0.000 0.000 0.298 7 G HA3 -0.348 3.612 3.960 0.000 0.000 0.298 7 G C 1.064 175.962 174.900 -0.004 0.000 1.195 7 G CA 0.608 45.705 45.100 -0.004 0.000 0.989 7 G HN 0.802 nan 8.290 nan 0.000 0.551 8 V N 0.643 120.554 119.914 -0.006 0.000 3.431 8 V HA 0.192 4.312 4.120 0.000 0.000 0.253 8 V C 2.840 178.928 176.094 -0.011 0.000 1.184 8 V CA 1.968 64.265 62.300 -0.005 0.000 1.104 8 V CB 0.161 31.981 31.823 -0.004 0.000 0.799 8 V HN 1.063 nan 8.190 nan 0.000 0.462 9 V N 1.086 120.991 119.914 -0.016 0.000 2.311 9 V HA -0.401 3.719 4.120 0.000 0.000 0.259 9 V C 2.588 178.658 176.094 -0.040 0.000 1.086 9 V CA 3.089 65.374 62.300 -0.025 0.000 1.078 9 V CB -1.094 30.713 31.823 -0.026 0.000 0.668 9 V HN 0.626 nan 8.190 nan 0.000 0.452 10 R N -0.164 120.310 120.500 -0.043 0.000 2.056 10 R HA -0.105 4.235 4.340 0.000 0.000 0.227 10 R C 2.617 178.887 176.300 -0.051 0.000 1.149 10 R CA 1.486 57.541 56.100 -0.075 0.000 0.937 10 R CB -0.394 29.869 30.300 -0.062 0.000 0.835 10 R HN 0.393 nan 8.270 nan 0.000 0.430 11 R N 0.553 121.056 120.500 0.005 0.000 2.244 11 R HA -0.211 4.129 4.340 0.000 0.000 0.252 11 R C 1.934 178.258 176.300 0.039 0.000 1.177 11 R CA 1.647 57.774 56.100 0.045 0.000 1.004 11 R CB -0.046 30.274 30.300 0.033 0.000 0.873 11 R HN 0.282 nan 8.270 nan 0.000 0.469 12 R N 0.134 120.637 120.500 0.005 0.000 2.052 12 R HA -0.009 4.331 4.340 0.000 0.000 0.224 12 R C 2.193 178.494 176.300 0.002 0.000 1.165 12 R CA 1.025 57.126 56.100 0.003 0.000 0.939 12 R CB -0.363 29.930 30.300 -0.010 0.000 0.834 12 R HN 0.110 nan 8.270 nan 0.000 0.435 13 K N 0.593 120.969 120.400 -0.039 0.000 2.148 13 K HA -0.284 4.036 4.320 0.000 0.000 0.213 13 K C 1.977 178.573 176.600 -0.007 0.000 1.050 13 K CA 1.937 58.188 56.287 -0.061 0.000 0.932 13 K CB -0.657 31.758 32.500 -0.142 0.000 0.717 13 K HN 0.534 nan 8.250 nan 0.000 0.462 14 H N 0.689 119.748 119.070 -0.018 0.000 2.326 14 H HA -0.064 4.492 4.556 0.000 0.000 0.301 14 H C 2.328 177.642 175.328 -0.023 0.000 1.081 14 H CA 1.537 57.573 56.048 -0.020 0.000 1.334 14 H CB 0.153 29.907 29.762 -0.014 0.000 1.385 14 H HN 0.310 nan 8.280 nan 0.000 0.504 15 K N 1.071 121.537 120.400 0.110 0.000 2.365 15 K HA -0.063 4.257 4.320 0.000 0.000 0.199 15 K C 1.570 178.183 176.600 0.022 0.000 1.045 15 K CA 1.066 57.378 56.287 0.042 0.000 0.962 15 K CB 0.053 32.567 32.500 0.024 0.000 0.759 15 K HN 0.182 nan 8.250 nan 0.000 0.469 16 K N 0.788 121.204 120.400 0.026 0.000 2.283 16 K HA -0.002 4.318 4.320 0.000 0.000 0.202 16 K C 1.846 178.446 176.600 -0.001 0.000 1.048 16 K CA 1.060 57.349 56.287 0.004 0.000 0.948 16 K CB -0.079 32.419 32.500 -0.002 0.000 0.742 16 K HN 0.241 nan 8.250 nan 0.000 0.458 17 I N 0.224 120.804 120.570 0.017 0.000 2.512 17 I HA -0.162 4.008 4.170 0.000 0.000 0.247 17 I C 1.896 178.008 176.117 -0.009 0.000 1.094 17 I CA 0.492 61.792 61.300 0.001 0.000 1.427 17 I CB -0.205 37.809 38.000 0.024 0.000 1.149 17 I HN -0.017 nan 8.210 nan 0.000 0.438 18 L N 1.232 122.454 121.223 -0.003 0.000 2.270 18 L HA -0.284 4.056 4.340 0.000 0.000 0.217 18 L C 2.542 179.387 176.870 -0.042 0.000 1.107 18 L CA 1.396 56.224 54.840 -0.021 0.000 0.772 18 L CB -0.635 41.409 42.059 -0.025 0.000 0.902 18 L HN 0.265 nan 8.230 nan 0.000 0.439 19 K N 0.326 120.703 120.400 -0.039 0.000 1.969 19 K HA -0.203 4.117 4.320 0.000 0.000 0.216 19 K C 1.936 178.482 176.600 -0.090 0.000 1.048 19 K CA 1.390 57.644 56.287 -0.055 0.000 0.948 19 K CB -0.088 32.389 32.500 -0.039 0.000 0.726 19 K HN 0.137 nan 8.250 nan 0.000 0.442 20 L N 0.655 121.832 121.223 -0.077 0.000 2.450 20 L HA -0.152 4.188 4.340 0.000 0.000 0.225 20 L C 2.301 179.042 176.870 -0.214 0.000 1.145 20 L CA 1.610 56.390 54.840 -0.100 0.000 0.801 20 L CB -1.734 40.303 42.059 -0.037 0.000 0.924 20 L HN 0.317 nan 8.230 nan 0.000 0.447 21 A N -1.253 121.454 122.820 -0.188 0.000 2.021 21 A HA -0.041 4.279 4.320 0.000 0.000 0.216 21 A C 1.246 178.510 177.584 -0.532 0.000 1.163 21 A CA 0.090 51.962 52.037 -0.275 0.000 0.676 21 A CB -0.084 18.946 19.000 0.050 0.000 0.818 21 A HN 0.159 nan 8.150 nan 0.000 0.453 22 K N -0.273 119.934 120.400 -0.322 0.000 2.578 22 K HA 0.069 4.389 4.320 0.000 0.000 0.279 22 K C 1.218 177.616 176.600 -0.336 0.000 0.983 22 K CA 1.206 57.346 56.287 -0.245 0.000 1.078 22 K CB -0.218 32.181 32.500 -0.168 0.000 0.852 22 K HN 0.895 nan 8.250 nan 0.000 0.490 23 G N 2.161 110.855 108.800 -0.177 0.000 2.217 23 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 23 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 23 G C 0.163 175.094 174.900 0.052 0.000 0.990 23 G CA 0.019 45.061 45.100 -0.096 0.000 0.627 23 G HN 0.603 nan 8.290 nan 0.000 0.522 24 Y N -0.760 119.565 120.300 0.040 0.000 2.299 24 Y HA 0.435 4.985 4.550 0.000 0.000 0.335 24 Y C 0.933 176.907 175.900 0.124 0.000 1.287 24 Y CA -1.038 57.114 58.100 0.086 0.000 1.424 24 Y CB 0.601 39.097 38.460 0.060 0.000 1.326 24 Y HN 0.236 nan 8.280 nan 0.000 0.567 25 W N 2.240 123.643 121.300 0.172 0.000 2.316 25 W HA 0.397 5.057 4.660 0.000 0.000 0.321 25 W C 0.264 176.817 176.519 0.057 0.000 1.203 25 W CA 0.249 57.644 57.345 0.082 0.000 1.214 25 W CB 0.568 30.058 29.460 0.050 0.000 1.169 25 W HN 0.833 nan 8.180 nan 0.000 0.561 26 G N 4.042 112.774 108.800 -0.115 0.000 2.622 26 G HA2 -0.360 3.600 3.960 0.000 0.000 0.272 26 G HA3 -0.360 3.600 3.960 0.000 0.000 0.272 26 G C 0.719 175.664 174.900 0.075 0.000 1.308 26 G CA 0.298 45.419 45.100 0.035 0.000 0.919 26 G HN 0.743 nan 8.290 nan 0.000 0.565 27 L N 0.109 121.377 121.223 0.075 0.000 2.574 27 L HA -0.158 4.182 4.340 0.000 0.000 0.230 27 L C 2.997 179.906 176.870 0.064 0.000 1.160 27 L CA 1.826 56.695 54.840 0.048 0.000 0.807 27 L CB -0.338 41.745 42.059 0.041 0.000 0.931 27 L HN 0.532 nan 8.230 nan 0.000 0.450 28 R N -0.810 119.756 120.500 0.110 0.000 2.237 28 R HA -0.102 4.238 4.340 0.000 0.000 0.219 28 R C 2.249 178.653 176.300 0.172 0.000 1.080 28 R CA 1.351 57.521 56.100 0.118 0.000 0.995 28 R CB -0.127 30.246 30.300 0.121 0.000 0.875 28 R HN 0.522 nan 8.270 nan 0.000 0.462 29 S N -0.754 115.024 115.700 0.129 0.000 2.539 29 S HA 0.135 4.605 4.470 0.000 0.000 0.226 29 S C 0.981 175.592 174.600 0.018 0.000 1.054 29 S CA -0.302 57.950 58.200 0.088 0.000 0.910 29 S CB 0.563 63.797 63.200 0.057 0.000 0.818 29 S HN -0.037 nan 8.310 nan 0.000 0.490 30 K N 1.824 122.227 120.400 0.005 0.000 2.699 30 K HA 0.446 4.766 4.320 0.000 0.000 0.210 30 K C -0.476 176.104 176.600 -0.033 0.000 1.076 30 K CA 0.014 56.288 56.287 -0.022 0.000 1.109 30 K CB 0.569 33.052 32.500 -0.028 0.000 0.862 30 K HN 0.254 nan 8.250 nan 0.000 0.470 31 S N -0.404 115.276 115.700 -0.034 0.000 2.776 31 S HA 0.423 4.893 4.470 0.000 0.000 0.284 31 S C 0.955 175.492 174.600 -0.106 0.000 1.160 31 S CA -0.598 57.564 58.200 -0.064 0.000 1.051 31 S CB -0.229 62.953 63.200 -0.029 0.000 1.037 31 S HN 0.283 nan 8.310 nan 0.000 0.485 32 F N 4.869 124.680 119.950 -0.231 0.000 2.286 32 F HA -0.161 4.366 4.527 0.000 0.000 0.301 32 F C 1.830 177.517 175.800 -0.190 0.000 1.043 32 F CA 2.244 59.987 58.000 -0.429 0.000 1.380 32 F CB -1.125 37.138 39.000 -1.228 0.000 1.087 32 F HN 0.876 nan 8.300 nan 0.000 0.537 33 R N -2.092 118.353 120.500 -0.090 0.000 2.437 33 R HA 0.170 4.510 4.340 0.000 0.000 0.184 33 R C 1.793 178.096 176.300 0.006 0.000 0.850 33 R CA 0.124 56.222 56.100 -0.004 0.000 1.073 33 R CB -0.570 29.750 30.300 0.034 0.000 1.336 33 R HN 0.167 nan 8.270 nan 0.000 0.640 34 K N 1.351 121.751 120.400 0.001 0.000 2.362 34 K HA -0.006 4.314 4.320 0.000 0.000 0.202 34 K C 1.776 178.383 176.600 0.012 0.000 1.045 34 K CA 1.476 57.773 56.287 0.016 0.000 0.936 34 K CB 0.005 32.517 32.500 0.021 0.000 0.747 34 K HN 0.379 nan 8.250 nan 0.000 0.467 35 A N 0.806 123.627 122.820 0.003 0.000 1.844 35 A HA -0.089 4.231 4.320 0.000 0.000 0.212 35 A C 2.169 179.729 177.584 -0.041 0.000 1.221 35 A CA 0.971 53.019 52.037 0.019 0.000 0.607 35 A CB -0.503 18.508 19.000 0.018 0.000 0.878 35 A HN 0.235 nan 8.150 nan 0.000 0.451 36 R N 0.096 120.544 120.500 -0.086 0.000 2.153 36 R HA -0.242 4.098 4.340 0.000 0.000 0.252 36 R C 1.950 178.030 176.300 -0.367 0.000 1.158 36 R CA 2.122 58.066 56.100 -0.260 0.000 0.975 36 R CB -0.298 29.890 30.300 -0.187 0.000 0.871 36 R HN 0.733 nan 8.270 nan 0.000 0.450 37 E N -0.907 119.263 120.200 -0.051 0.000 2.006 37 E HA -0.140 4.210 4.350 0.000 0.000 0.192 37 E C 1.936 178.561 176.600 0.040 0.000 0.993 37 E CA 1.965 58.450 56.400 0.143 0.000 0.808 37 E CB -0.145 29.622 29.700 0.111 0.000 0.764 37 E HN 0.420 nan 8.360 nan 0.000 0.449 38 T N 2.250 116.764 114.554 -0.066 0.000 2.685 38 T HA -0.212 4.138 4.350 0.000 0.000 0.268 38 T C 2.012 176.586 174.700 -0.209 0.000 1.034 38 T CA 1.140 63.122 62.100 -0.197 0.000 1.149 38 T CB -0.362 68.306 68.868 -0.333 0.000 0.860 38 T HN 0.076 nan 8.240 nan 0.000 0.449 39 L N -0.498 120.647 121.223 -0.129 0.000 1.976 39 L HA -0.031 4.309 4.340 0.000 0.000 0.209 39 L C 2.353 179.182 176.870 -0.067 0.000 1.071 39 L CA 1.568 56.352 54.840 -0.093 0.000 0.746 39 L CB -0.864 41.115 42.059 -0.133 0.000 0.890 39 L HN 0.197 nan 8.230 nan 0.000 0.432 40 F N 0.355 120.265 119.950 -0.067 0.000 2.053 40 F HA -0.437 4.090 4.527 0.000 0.000 0.295 40 F C 2.703 178.424 175.800 -0.131 0.000 1.102 40 F CA 1.349 59.306 58.000 -0.071 0.000 1.225 40 F CB -0.512 38.455 39.000 -0.057 0.000 0.961 40 F HN 0.141 nan 8.300 nan 0.000 0.495 41 A N -0.342 122.486 122.820 0.013 0.000 1.902 41 A HA -0.131 4.189 4.320 0.000 0.000 0.217 41 A C 2.273 179.513 177.584 -0.573 0.000 1.181 41 A CA 1.823 53.691 52.037 -0.282 0.000 0.623 41 A CB -1.295 17.495 19.000 -0.350 0.000 0.818 41 A HN 0.410 nan 8.150 nan 0.000 0.443 42 A N -0.470 122.101 122.820 -0.414 0.000 1.877 42 A HA 0.116 4.436 4.320 0.000 0.000 0.216 42 A C 2.439 179.942 177.584 -0.135 0.000 1.186 42 A CA 1.909 53.748 52.037 -0.330 0.000 0.620 42 A CB -1.476 17.440 19.000 -0.140 0.000 0.822 42 A HN 0.819 nan 8.150 nan 0.000 0.443 43 G N -0.499 108.272 108.800 -0.048 0.000 2.462 43 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 43 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 43 G C 1.422 176.361 174.900 0.066 0.000 1.121 43 G CA 1.028 46.144 45.100 0.026 0.000 0.758 43 G HN 0.587 nan 8.290 nan 0.000 0.559 44 N N -0.495 118.234 118.700 0.049 0.000 2.251 44 N HA -0.010 4.730 4.740 0.000 0.000 0.181 44 N C 1.866 177.506 175.510 0.217 0.000 1.019 44 N CA 0.425 53.563 53.050 0.147 0.000 0.862 44 N CB -0.173 38.394 38.487 0.134 0.000 0.992 44 N HN 0.497 nan 8.380 nan 0.000 0.429 45 Y N 1.904 122.135 120.300 -0.116 0.000 2.151 45 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 45 Y C 2.665 178.341 175.900 -0.373 0.000 1.166 45 Y CA 0.525 58.383 58.100 -0.402 0.000 1.163 45 Y CB -0.147 37.995 38.460 -0.530 0.000 0.974 45 Y HN 0.082 nan 8.280 nan 0.000 0.511 46 A N 0.668 123.518 122.820 0.051 0.000 1.848 46 A HA -0.334 3.986 4.320 0.000 0.000 0.217 46 A C 1.939 179.654 177.584 0.219 0.000 1.220 46 A CA 2.012 54.125 52.037 0.126 0.000 0.645 46 A CB -1.735 17.341 19.000 0.126 0.000 0.842 46 A HN 0.572 nan 8.150 nan 0.000 0.451 47 Y N 0.733 121.076 120.300 0.071 0.000 2.096 47 Y HA -0.316 4.234 4.550 0.000 0.000 0.276 47 Y C 2.724 178.681 175.900 0.095 0.000 1.209 47 Y CA 1.687 59.832 58.100 0.075 0.000 1.137 47 Y CB -1.066 37.431 38.460 0.062 0.000 0.956 47 Y HN 0.339 nan 8.280 nan 0.000 0.506 48 A N -1.305 121.545 122.820 0.050 0.000 1.968 48 A HA -0.147 4.173 4.320 0.000 0.000 0.217 48 A C 1.831 179.501 177.584 0.143 0.000 1.169 48 A CA 1.500 53.516 52.037 -0.036 0.000 0.638 48 A CB -0.908 18.107 19.000 0.024 0.000 0.812 48 A HN 0.608 nan 8.150 nan 0.000 0.446 49 H N -0.217 118.863 119.070 0.016 0.000 2.524 49 H HA 0.078 4.634 4.556 0.000 0.000 0.282 49 H C 2.181 177.534 175.328 0.042 0.000 1.016 49 H CA 0.997 57.057 56.048 0.021 0.000 1.270 49 H CB -0.057 29.738 29.762 0.056 0.000 1.394 49 H HN 0.488 nan 8.280 nan 0.000 0.568 50 R N 0.596 121.208 120.500 0.188 0.000 2.065 50 R HA -0.042 4.298 4.340 0.000 0.000 0.224 50 R C 2.079 178.429 176.300 0.082 0.000 1.161 50 R CA 0.905 57.090 56.100 0.141 0.000 0.923 50 R CB -0.021 30.384 30.300 0.174 0.000 0.822 50 R HN 0.175 nan 8.270 nan 0.000 0.437 51 K N 0.988 121.419 120.400 0.051 0.000 2.242 51 K HA -0.194 4.126 4.320 0.000 0.000 0.206 51 K C 1.929 178.521 176.600 -0.013 0.000 1.045 51 K CA 1.099 57.387 56.287 0.002 0.000 0.930 51 K CB -0.307 32.149 32.500 -0.072 0.000 0.726 51 K HN 0.151 nan 8.250 nan 0.000 0.462 52 R N 1.302 121.795 120.500 -0.012 0.000 2.092 52 R HA -0.086 4.254 4.340 0.000 0.000 0.226 52 R C 2.388 178.669 176.300 -0.032 0.000 1.140 52 R CA 1.412 57.480 56.100 -0.052 0.000 0.910 52 R CB -0.779 29.460 30.300 -0.102 0.000 0.822 52 R HN 0.271 nan 8.270 nan 0.000 0.433 53 R N 1.046 121.556 120.500 0.017 0.000 2.227 53 R HA -0.291 4.049 4.340 0.000 0.000 0.246 53 R C 2.208 178.575 176.300 0.111 0.000 1.119 53 R CA 2.835 59.002 56.100 0.112 0.000 0.930 53 R CB -0.309 30.087 30.300 0.160 0.000 0.912 53 R HN 0.170 nan 8.270 nan 0.000 0.435 54 K N -0.496 119.930 120.400 0.043 0.000 2.117 54 K HA -0.250 4.070 4.320 0.000 0.000 0.215 54 K C 1.939 178.504 176.600 -0.057 0.000 1.053 54 K CA 2.588 58.872 56.287 -0.005 0.000 0.935 54 K CB -0.220 32.283 32.500 0.006 0.000 0.719 54 K HN 0.484 nan 8.250 nan 0.000 0.460 55 R N -0.376 120.088 120.500 -0.059 0.000 2.359 55 R HA 0.083 4.423 4.340 0.000 0.000 0.231 55 R C 0.439 176.651 176.300 -0.147 0.000 0.913 55 R CA 0.492 56.533 56.100 -0.099 0.000 1.075 55 R CB 0.311 30.565 30.300 -0.075 0.000 1.087 55 R HN 0.106 nan 8.270 nan 0.000 0.515 56 D N 1.092 121.406 120.400 -0.143 0.000 2.149 56 D HA -0.029 4.611 4.640 0.000 0.000 0.206 56 D C 1.378 177.427 176.300 -0.417 0.000 0.967 56 D CA 1.097 54.943 54.000 -0.256 0.000 0.848 56 D CB -0.140 40.500 40.800 -0.266 0.000 0.998 56 D HN 0.179 nan 8.370 nan 0.000 0.474 57 F N 1.375 121.022 119.950 -0.505 0.000 2.259 57 F HA 0.084 4.611 4.527 0.000 0.000 0.298 57 F C 2.409 177.510 175.800 -1.164 0.000 1.088 57 F CA 0.427 57.873 58.000 -0.924 0.000 1.358 57 F CB -0.270 38.041 39.000 -1.148 0.000 1.040 57 F HN -0.229 nan 8.300 nan 0.000 0.505 58 R N 0.053 120.190 120.500 -0.604 0.000 2.185 58 R HA -0.196 4.144 4.340 0.000 0.000 0.247 58 R C 2.216 178.410 176.300 -0.175 0.000 1.159 58 R CA 1.297 57.208 56.100 -0.315 0.000 0.988 58 R CB -0.267 29.953 30.300 -0.132 0.000 0.871 58 R HN 0.339 nan 8.270 nan 0.000 0.458 59 R N 0.217 120.574 120.500 -0.238 0.000 2.046 59 R HA 0.017 4.357 4.340 0.000 0.000 0.223 59 R C 2.429 178.675 176.300 -0.090 0.000 1.179 59 R CA 0.641 56.651 56.100 -0.150 0.000 0.952 59 R CB -0.634 29.559 30.300 -0.177 0.000 0.843 59 R HN 0.143 nan 8.270 nan 0.000 0.439 60 L N 0.209 121.331 121.223 -0.168 0.000 2.010 60 L HA -0.290 4.050 4.340 0.000 0.000 0.219 60 L C 2.483 179.457 176.870 0.175 0.000 1.077 60 L CA 1.621 56.434 54.840 -0.045 0.000 0.773 60 L CB -0.496 41.499 42.059 -0.106 0.000 0.892 60 L HN 0.389 nan 8.230 nan 0.000 0.436 61 W N -0.190 121.162 121.300 0.086 0.000 2.308 61 W HA -0.235 4.425 4.660 0.000 0.000 0.301 61 W C 2.391 178.992 176.519 0.137 0.000 1.220 61 W CA 0.945 58.358 57.345 0.114 0.000 1.240 61 W CB -1.013 28.523 29.460 0.127 0.000 1.142 61 W HN 0.231 nan 8.180 nan 0.000 0.521 62 I N -0.731 120.037 120.570 0.331 0.000 2.277 62 I HA -0.230 3.940 4.170 0.000 0.000 0.243 62 I C 2.199 178.454 176.117 0.229 0.000 1.094 62 I CA 0.822 62.309 61.300 0.312 0.000 1.393 62 I CB -0.814 37.256 38.000 0.117 0.000 1.078 62 I HN -0.309 nan 8.210 nan 0.000 0.417 63 V N 1.034 121.016 119.914 0.114 0.000 2.324 63 V HA -0.306 3.814 4.120 0.000 0.000 0.250 63 V C 2.501 178.670 176.094 0.125 0.000 1.060 63 V CA 1.895 64.243 62.300 0.079 0.000 1.042 63 V CB -1.003 30.837 31.823 0.027 0.000 0.650 63 V HN 0.383 nan 8.190 nan 0.000 0.450 64 R N -0.187 120.399 120.500 0.144 0.000 2.056 64 R HA -0.006 4.334 4.340 0.000 0.000 0.227 64 R C 2.378 178.782 176.300 0.173 0.000 1.149 64 R CA 1.735 57.906 56.100 0.119 0.000 0.937 64 R CB -0.539 29.825 30.300 0.105 0.000 0.835 64 R HN 0.376 nan 8.270 nan 0.000 0.430 65 I N 1.441 122.175 120.570 0.275 0.000 2.143 65 I HA -0.434 3.736 4.170 0.000 0.000 0.245 65 I C 2.442 178.841 176.117 0.470 0.000 1.068 65 I CA 1.659 63.215 61.300 0.427 0.000 1.326 65 I CB -0.615 37.578 38.000 0.321 0.000 1.028 65 I HN 0.394 nan 8.210 nan 0.000 0.412 66 N N 0.706 119.671 118.700 0.443 0.000 2.025 66 N HA -0.225 4.515 4.740 0.000 0.000 0.194 66 N C 2.017 177.670 175.510 0.238 0.000 1.069 66 N CA 1.508 54.799 53.050 0.400 0.000 0.855 66 N CB -0.148 38.536 38.487 0.330 0.000 1.054 66 N HN 0.299 nan 8.380 nan 0.000 0.427 67 A N 0.635 123.547 122.820 0.154 0.000 2.038 67 A HA -0.268 4.052 4.320 0.000 0.000 0.224 67 A C 2.214 179.822 177.584 0.041 0.000 1.190 67 A CA 2.474 54.559 52.037 0.078 0.000 0.668 67 A CB -1.098 17.931 19.000 0.049 0.000 0.820 67 A HN 0.632 nan 8.150 nan 0.000 0.474 68 A N -0.739 122.107 122.820 0.044 0.000 1.835 68 A HA -0.093 4.227 4.320 0.000 0.000 0.213 68 A C 2.475 180.025 177.584 -0.056 0.000 1.210 68 A CA 1.638 53.632 52.037 -0.072 0.000 0.605 68 A CB -1.469 17.390 19.000 -0.236 0.000 0.860 68 A HN 1.377 nan 8.150 nan 0.000 0.447 69 C N -0.494 118.901 119.300 0.158 0.000 2.437 69 C HA 0.122 4.582 4.460 0.000 0.000 0.283 69 C C 2.515 177.506 174.990 0.002 0.000 1.424 69 C CA 1.008 60.032 59.018 0.010 0.000 1.782 69 C CB -1.590 26.090 27.740 -0.100 0.000 1.833 69 C HN 0.595 nan 8.230 nan 0.000 0.532 70 R N 0.731 121.269 120.500 0.063 0.000 2.235 70 R HA -0.081 4.259 4.340 0.000 0.000 0.213 70 R C 2.461 178.788 176.300 0.045 0.000 1.059 70 R CA 1.120 57.261 56.100 0.068 0.000 0.997 70 R CB -0.460 29.892 30.300 0.086 0.000 0.884 70 R HN 0.790 nan 8.270 nan 0.000 0.462 71 Q N -0.735 119.069 119.800 0.007 0.000 2.389 71 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 71 Q C 0.297 176.387 176.000 0.150 0.000 0.944 71 Q CA 0.990 56.810 55.803 0.028 0.000 0.908 71 Q CB 0.288 28.999 28.738 -0.044 0.000 1.002 71 Q HN 0.630 nan 8.270 nan 0.000 0.493 72 H N -1.796 117.283 119.070 0.015 0.000 2.505 72 H HA 0.231 4.787 4.556 0.000 0.000 0.289 72 H C 0.748 176.062 175.328 -0.023 0.000 1.052 72 H CA -0.116 55.926 56.048 -0.009 0.000 1.156 72 H CB 1.024 30.770 29.762 -0.028 0.000 1.507 72 H HN 0.487 nan 8.280 nan 0.000 0.548 73 G N 1.178 110.041 108.800 0.105 0.000 2.956 73 G HA2 -0.284 3.676 3.960 0.000 0.000 0.210 73 G HA3 -0.284 3.676 3.960 0.000 0.000 0.210 73 G C 0.175 175.101 174.900 0.043 0.000 1.316 73 G CA 0.068 45.202 45.100 0.056 0.000 0.819 73 G HN 0.187 nan 8.290 nan 0.000 0.544 74 L N 2.081 123.320 121.223 0.028 0.000 2.479 74 L HA 0.770 5.110 4.340 0.000 0.000 0.249 74 L C 0.271 177.180 176.870 0.064 0.000 1.178 74 L CA -1.174 53.684 54.840 0.030 0.000 0.811 74 L CB -0.332 41.726 42.059 -0.001 0.000 1.187 74 L HN 0.702 nan 8.230 nan 0.000 0.480 75 N N -0.836 117.929 118.700 0.107 0.000 2.483 75 N HA 0.108 4.848 4.740 0.000 0.000 0.285 75 N C 0.728 176.409 175.510 0.285 0.000 1.210 75 N CA -0.543 52.611 53.050 0.174 0.000 0.931 75 N CB 0.782 39.358 38.487 0.149 0.000 1.220 75 N HN 0.839 nan 8.380 nan 0.000 0.542 76 Y N 1.137 121.554 120.300 0.195 0.000 2.070 76 Y HA -0.343 4.207 4.550 0.000 0.000 0.280 76 Y C 2.739 178.749 175.900 0.183 0.000 1.148 76 Y CA 3.204 61.444 58.100 0.233 0.000 1.125 76 Y CB -0.330 38.219 38.460 0.148 0.000 0.975 76 Y HN 0.726 nan 8.280 nan 0.000 0.492 77 S N -0.540 115.493 115.700 0.555 0.000 2.369 77 S HA -0.313 4.157 4.470 0.000 0.000 0.225 77 S C 1.872 176.616 174.600 0.241 0.000 1.043 77 S CA 2.250 60.675 58.200 0.375 0.000 1.074 77 S CB -1.532 61.793 63.200 0.208 0.000 0.962 77 S HN 0.608 nan 8.310 nan 0.000 0.433 78 T N 2.030 116.709 114.554 0.209 0.000 2.607 78 T HA -0.127 4.223 4.350 0.000 0.000 0.267 78 T C 1.278 176.119 174.700 0.235 0.000 1.049 78 T CA 1.522 63.737 62.100 0.191 0.000 1.162 78 T CB -1.035 67.919 68.868 0.144 0.000 0.863 78 T HN 0.486 nan 8.240 nan 0.000 0.424 79 F N 1.657 121.610 119.950 0.005 0.000 2.050 79 F HA -0.299 4.228 4.527 0.000 0.000 0.294 79 F C 2.015 177.748 175.800 -0.112 0.000 1.113 79 F CA 1.295 59.245 58.000 -0.083 0.000 1.225 79 F CB -0.150 38.756 39.000 -0.156 0.000 0.953 79 F HN 0.067 nan 8.300 nan 0.000 0.501 80 I N 0.022 120.560 120.570 -0.053 0.000 2.454 80 I HA -0.275 3.895 4.170 0.000 0.000 0.254 80 I C 2.175 178.312 176.117 0.033 0.000 1.156 80 I CA 1.581 62.784 61.300 -0.162 0.000 1.433 80 I CB -2.154 35.721 38.000 -0.209 0.000 1.082 80 I HN 0.353 nan 8.210 nan 0.000 0.432 81 H N 1.220 120.302 119.070 0.020 0.000 2.423 81 H HA -0.035 4.521 4.556 0.000 0.000 0.297 81 H C 2.137 177.479 175.328 0.024 0.000 1.075 81 H CA 1.437 57.502 56.048 0.027 0.000 1.342 81 H CB -0.279 29.509 29.762 0.043 0.000 1.395 81 H HN 0.243 nan 8.280 nan 0.000 0.530 82 G N 0.441 109.237 108.800 -0.006 0.000 2.556 82 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 82 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 82 G C 1.349 176.207 174.900 -0.070 0.000 1.258 82 G CA 0.775 45.836 45.100 -0.064 0.000 0.811 82 G HN 0.351 nan 8.290 nan 0.000 0.557 83 L N 0.779 121.992 121.223 -0.016 0.000 2.283 83 L HA -0.106 4.234 4.340 0.000 0.000 0.217 83 L C 2.471 179.298 176.870 -0.072 0.000 1.104 83 L CA 1.654 56.463 54.840 -0.052 0.000 0.772 83 L CB -0.666 41.329 42.059 -0.106 0.000 0.899 83 L HN 0.180 nan 8.230 nan 0.000 0.439 84 K N 0.299 120.653 120.400 -0.077 0.000 2.056 84 K HA -0.032 4.288 4.320 0.000 0.000 0.205 84 K C 1.762 178.308 176.600 -0.091 0.000 1.035 84 K CA 1.121 57.371 56.287 -0.062 0.000 0.955 84 K CB -0.148 32.344 32.500 -0.012 0.000 0.769 84 K HN 0.042 nan 8.250 nan 0.000 0.447 85 K N -0.147 120.142 120.400 -0.186 0.000 2.630 85 K HA 0.104 4.424 4.320 0.000 0.000 0.204 85 K C 0.481 177.000 176.600 -0.136 0.000 1.024 85 K CA 0.384 56.551 56.287 -0.200 0.000 1.157 85 K CB 0.045 32.301 32.500 -0.406 0.000 0.899 85 K HN 0.246 nan 8.250 nan 0.000 0.501 86 A N -0.860 121.901 122.820 -0.098 0.000 2.070 86 A HA 0.300 4.620 4.320 0.000 0.000 0.202 86 A C 1.361 178.915 177.584 -0.049 0.000 1.277 86 A CA 0.655 52.652 52.037 -0.067 0.000 0.872 86 A CB 0.279 19.244 19.000 -0.057 0.000 0.933 86 A HN 0.401 nan 8.150 nan 0.000 0.475 87 G N 0.123 108.894 108.800 -0.048 0.000 2.176 87 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 87 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 87 G C 0.454 175.334 174.900 -0.033 0.000 0.986 87 G CA 0.137 45.216 45.100 -0.035 0.000 0.643 87 G HN 1.272 nan 8.290 nan 0.000 0.522 88 I N -0.988 119.558 120.570 -0.040 0.000 2.664 88 I HA 0.563 4.733 4.170 0.000 0.000 0.291 88 I C 0.416 176.504 176.117 -0.048 0.000 1.120 88 I CA -0.455 60.820 61.300 -0.040 0.000 1.503 88 I CB 0.302 38.278 38.000 -0.041 0.000 1.506 88 I HN 0.131 nan 8.210 nan 0.000 0.621 89 E N 2.461 122.637 120.200 -0.040 0.000 2.053 89 E HA 0.160 4.510 4.350 0.000 0.000 0.297 89 E C -0.040 176.536 176.600 -0.041 0.000 1.173 89 E CA -0.199 56.176 56.400 -0.041 0.000 1.219 89 E CB 0.370 30.055 29.700 -0.026 0.000 1.103 89 E HN 0.681 nan 8.360 nan 0.000 0.476 90 V N 1.948 121.830 119.914 -0.054 0.000 4.866 90 V HA -0.051 4.069 4.120 0.000 0.000 0.169 90 V C 1.566 177.618 176.094 -0.069 0.000 0.965 90 V CA 0.214 62.482 62.300 -0.053 0.000 1.452 90 V CB -0.511 31.283 31.823 -0.048 0.000 2.235 90 V HN 0.593 nan 8.190 nan 0.000 0.398 91 D N 1.044 121.395 120.400 -0.080 0.000 3.192 91 D HA -0.356 4.284 4.640 0.000 0.000 0.543 91 D C 1.108 177.345 176.300 -0.105 0.000 1.080 91 D CA 2.714 56.656 54.000 -0.096 0.000 1.545 91 D CB -0.303 40.410 40.800 -0.145 0.000 0.300 91 D HN 0.643 nan 8.370 nan 0.000 0.628 92 R N 0.214 120.658 120.500 -0.093 0.000 2.288 92 R HA -0.238 4.103 4.340 0.000 0.000 0.345 92 R C 0.789 177.024 176.300 -0.108 0.000 1.094 92 R CA 1.424 57.484 56.100 -0.066 0.000 0.897 92 R CB -1.102 29.156 30.300 -0.071 0.000 2.636 92 R HN 0.431 nan 8.270 nan 0.000 0.491 93 K N 2.146 122.546 120.400 0.001 0.000 2.859 93 K HA -0.381 3.939 4.320 0.000 0.000 0.200 93 K C 1.492 177.914 176.600 -0.296 0.000 0.923 93 K CA 2.795 59.139 56.287 0.095 0.000 0.831 93 K CB -0.601 32.185 32.500 0.477 0.000 1.414 93 K HN 0.745 nan 8.250 nan 0.000 0.535 94 N N 0.341 118.494 118.700 -0.912 0.000 2.007 94 N HA -0.135 4.605 4.740 0.000 0.000 0.197 94 N C 1.064 176.081 175.510 -0.821 0.000 1.050 94 N CA 1.737 53.679 53.050 -1.847 0.000 0.856 94 N CB -0.184 37.407 38.487 -1.494 0.000 1.050 94 N HN 0.237 nan 8.380 nan 0.000 0.423 95 L N 0.026 120.976 121.223 -0.454 0.000 2.693 95 L HA 0.171 4.511 4.340 0.000 0.000 0.242 95 L C 1.179 177.981 176.870 -0.113 0.000 1.157 95 L CA 0.058 54.758 54.840 -0.233 0.000 0.929 95 L CB -0.355 41.608 42.059 -0.159 0.000 1.103 95 L HN 0.254 nan 8.230 nan 0.000 0.430 96 A N -0.217 122.539 122.820 -0.107 0.000 2.302 96 A HA -0.042 4.278 4.320 0.000 0.000 0.219 96 A C 1.600 179.265 177.584 0.135 0.000 1.243 96 A CA 0.236 52.329 52.037 0.092 0.000 0.856 96 A CB -0.338 18.722 19.000 0.099 0.000 0.893 96 A HN 0.504 nan 8.150 nan 0.000 0.491 97 D N 0.147 120.545 120.400 -0.002 0.000 2.378 97 D HA -0.097 4.543 4.640 0.000 0.000 0.227 97 D C 0.994 177.289 176.300 -0.009 0.000 1.012 97 D CA 0.195 54.183 54.000 -0.020 0.000 0.905 97 D CB -0.398 40.373 40.800 -0.049 0.000 0.895 97 D HN 0.508 nan 8.370 nan 0.000 0.532 98 L N -0.096 121.185 121.223 0.097 0.000 2.737 98 L HA 0.146 4.486 4.340 0.000 0.000 0.246 98 L C 1.988 178.878 176.870 0.034 0.000 1.153 98 L CA 0.334 55.273 54.840 0.165 0.000 0.920 98 L CB -0.328 41.917 42.059 0.311 0.000 1.090 98 L HN 0.095 nan 8.230 nan 0.000 0.430 99 A N -0.785 121.785 122.820 -0.417 0.000 2.055 99 A HA 0.115 4.435 4.320 0.000 0.000 0.205 99 A C 2.003 179.335 177.584 -0.419 0.000 1.235 99 A CA 0.278 51.711 52.037 -1.006 0.000 0.822 99 A CB 0.175 18.294 19.000 -1.469 0.000 0.903 99 A HN 0.161 nan 8.150 nan 0.000 0.473 100 V N 0.215 119.991 119.914 -0.230 0.000 2.825 100 V HA 0.124 4.244 4.120 0.000 0.000 0.246 100 V C 0.805 176.856 176.094 -0.072 0.000 1.068 100 V CA 0.682 62.910 62.300 -0.121 0.000 1.088 100 V CB -0.405 31.377 31.823 -0.068 0.000 0.733 100 V HN 0.333 nan 8.190 nan 0.000 0.468 101 R N 1.253 121.719 120.500 -0.056 0.000 2.393 101 R HA 0.409 4.749 4.340 0.000 0.000 0.315 101 R C -0.598 175.705 176.300 0.006 0.000 0.952 101 R CA -0.347 55.743 56.100 -0.018 0.000 0.842 101 R CB 1.424 31.720 30.300 -0.006 0.000 1.163 101 R HN 0.265 nan 8.270 nan 0.000 0.450 102 E N 1.159 121.369 120.200 0.018 0.000 2.305 102 E HA -0.122 4.228 4.350 0.000 0.000 0.242 102 E C -1.841 174.809 176.600 0.083 0.000 1.143 102 E CA 0.216 56.644 56.400 0.047 0.000 0.716 102 E CB -1.439 28.295 29.700 0.056 0.000 1.255 102 E HN 0.539 nan 8.360 nan 0.000 0.391 103 P HA -0.276 nan 4.420 nan 0.000 0.216 103 P C 1.474 178.885 177.300 0.185 0.000 1.157 103 P CA 1.657 64.821 63.100 0.106 0.000 0.880 103 P CB 0.120 31.859 31.700 0.064 0.000 0.791 104 Q N -0.379 119.493 119.800 0.120 0.000 2.133 104 Q HA -0.130 4.210 4.340 0.000 0.000 0.208 104 Q C 2.360 178.429 176.000 0.115 0.000 0.991 104 Q CA 1.685 57.549 55.803 0.101 0.000 0.867 104 Q CB -0.888 27.885 28.738 0.059 0.000 0.911 104 Q HN 0.179 nan 8.270 nan 0.000 0.417 105 V N 0.334 120.322 119.914 0.124 0.000 2.343 105 V HA -0.239 3.881 4.120 0.000 0.000 0.247 105 V C 1.883 178.072 176.094 0.159 0.000 1.051 105 V CA 1.663 64.032 62.300 0.115 0.000 1.036 105 V CB -0.693 31.195 31.823 0.108 0.000 0.654 105 V HN 0.228 nan 8.190 nan 0.000 0.451 106 F N 1.505 121.490 119.950 0.059 0.000 1.997 106 F HA -0.217 4.310 4.527 0.000 0.000 0.296 106 F C 2.480 178.332 175.800 0.086 0.000 1.160 106 F CA 1.860 59.909 58.000 0.081 0.000 1.176 106 F CB -0.970 38.071 39.000 0.070 0.000 0.964 106 F HN 0.072 nan 8.300 nan 0.000 0.484 107 A N -0.334 122.689 122.820 0.338 0.000 2.009 107 A HA -0.303 4.017 4.320 0.000 0.000 0.222 107 A C 2.214 179.821 177.584 0.039 0.000 1.175 107 A CA 2.058 54.229 52.037 0.223 0.000 0.651 107 A CB -0.982 18.140 19.000 0.203 0.000 0.815 107 A HN 0.534 nan 8.150 nan 0.000 0.459 108 E N -0.076 120.149 120.200 0.042 0.000 2.085 108 E HA -0.178 4.172 4.350 0.000 0.000 0.194 108 E C 1.949 178.530 176.600 -0.032 0.000 0.994 108 E CA 1.434 57.836 56.400 0.003 0.000 0.801 108 E CB -0.300 29.411 29.700 0.018 0.000 0.743 108 E HN 0.686 nan 8.360 nan 0.000 0.453 109 L N -0.346 120.841 121.223 -0.059 0.000 2.072 109 L HA -0.156 4.184 4.340 0.000 0.000 0.205 109 L C 2.581 179.380 176.870 -0.118 0.000 1.079 109 L CA 0.556 55.348 54.840 -0.080 0.000 0.752 109 L CB -0.583 41.411 42.059 -0.107 0.000 0.906 109 L HN -0.055 nan 8.230 nan 0.000 0.436 110 V N -0.009 119.777 119.914 -0.213 0.000 2.220 110 V HA -0.357 3.763 4.120 0.000 0.000 0.250 110 V C 2.535 178.537 176.094 -0.153 0.000 1.053 110 V CA 2.144 64.275 62.300 -0.282 0.000 1.019 110 V CB -0.681 31.056 31.823 -0.143 0.000 0.646 110 V HN 0.482 nan 8.190 nan 0.000 0.455 111 E N -0.302 119.839 120.200 -0.099 0.000 2.219 111 E HA -0.232 4.118 4.350 0.000 0.000 0.198 111 E C 2.281 178.846 176.600 -0.057 0.000 0.998 111 E CA 0.889 57.246 56.400 -0.072 0.000 0.818 111 E CB -0.437 29.227 29.700 -0.060 0.000 0.741 111 E HN 0.395 nan 8.360 nan 0.000 0.477 112 R N 0.248 120.715 120.500 -0.055 0.000 2.092 112 R HA 0.032 4.372 4.340 0.000 0.000 0.231 112 R C 2.034 178.313 176.300 -0.035 0.000 1.119 112 R CA 1.177 57.253 56.100 -0.039 0.000 0.970 112 R CB -0.612 29.668 30.300 -0.033 0.000 0.864 112 R HN 0.216 nan 8.270 nan 0.000 0.440 113 A N 1.822 124.621 122.820 -0.036 0.000 1.850 113 A HA -0.091 4.230 4.320 0.000 0.000 0.212 113 A C 1.637 179.207 177.584 -0.024 0.000 1.208 113 A CA 1.069 53.098 52.037 -0.014 0.000 0.609 113 A CB -0.338 18.689 19.000 0.047 0.000 0.860 113 A HN 0.321 nan 8.150 nan 0.000 0.448 114 K N 0.276 120.650 120.400 -0.043 0.000 2.664 114 K HA 0.153 4.473 4.320 0.000 0.000 0.193 114 K C 1.199 177.785 176.600 -0.024 0.000 1.028 114 K CA 0.922 57.192 56.287 -0.030 0.000 1.005 114 K CB -0.235 32.237 32.500 -0.046 0.000 0.815 114 K HN 0.318 nan 8.250 nan 0.000 0.496 115 A N 1.242 124.046 122.820 -0.028 0.000 1.944 115 A HA 0.333 4.653 4.320 0.000 0.000 0.207 115 A C 2.254 179.824 177.584 -0.023 0.000 1.265 115 A CA 0.466 52.488 52.037 -0.025 0.000 0.712 115 A CB -0.228 18.755 19.000 -0.029 0.000 0.915 115 A HN 0.353 nan 8.150 nan 0.000 0.470 116 A N -1.191 121.610 122.820 -0.032 0.000 2.216 116 A HA 0.029 4.349 4.320 0.000 0.000 0.214 116 A C 1.298 178.859 177.584 -0.038 0.000 1.160 116 A CA 1.204 53.215 52.037 -0.044 0.000 0.725 116 A CB -0.076 18.882 19.000 -0.070 0.000 0.784 116 A HN 0.344 nan 8.150 nan 0.000 0.472 117 Q N -0.741 119.050 119.800 -0.014 0.000 2.063 117 Q HA 0.215 4.555 4.340 0.000 0.000 0.245 117 Q C 0.521 176.530 176.000 0.016 0.000 0.828 117 Q CA 0.356 56.169 55.803 0.017 0.000 1.089 117 Q CB 0.150 28.919 28.738 0.051 0.000 1.232 117 Q HN 0.450 nan 8.270 nan 0.000 0.445 118 G N 0.000 108.801 108.800 0.002 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 45.099 45.100 -0.001 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925