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 1i21_1_X DATA FIRST_RESID 6 DATA SEQUENCE GFYIRRXEEG DLEQVTETLK VLTTVGTITP ESFCKLIKYW NEATVWNDNE DATA SEQUENCE DKKIXQYNPX VIVDKRTETV AATGNIIIER KIIHELGLCG HIEDIAVNXX DATA SEQUENCE XQGQGLGKLL IDQLVTIGFD YGCYKIILDC DEKNVKFYEK CGFSNAGVEX DATA SEQUENCE QIR 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.653 174.900 -0.412 0.000 0.946 6 G CA 0.000 44.832 45.100 -0.447 0.000 0.502 7 F N 1.965 121.971 119.950 0.094 0.000 2.443 7 F HA 0.751 5.278 4.527 0.000 0.000 0.335 7 F C 0.088 175.972 175.800 0.141 0.000 1.104 7 F CA -1.615 56.441 58.000 0.093 0.000 1.013 7 F CB 1.081 40.092 39.000 0.019 0.000 1.136 7 F HN 0.294 nan 8.300 nan 0.000 0.470 8 Y N 1.112 121.528 120.300 0.193 0.000 2.587 8 Y HA 0.813 5.363 4.550 0.000 0.000 0.337 8 Y C -1.273 174.695 175.900 0.112 0.000 1.065 8 Y CA -1.825 56.346 58.100 0.118 0.000 1.126 8 Y CB 1.531 40.035 38.460 0.075 0.000 1.279 8 Y HN 0.620 nan 8.280 nan 0.000 0.489 9 I N 4.031 124.641 120.570 0.067 0.000 2.406 9 I HA 0.526 4.696 4.170 0.000 0.000 0.290 9 I C -0.878 175.273 176.117 0.057 0.000 0.999 9 I CA -0.870 60.416 61.300 -0.023 0.000 1.124 9 I CB 0.914 38.927 38.000 0.021 0.000 1.289 9 I HN 1.032 nan 8.210 nan 0.000 0.441 10 R N 6.433 126.938 120.500 0.007 0.000 2.885 10 R HA 0.586 4.926 4.340 0.000 0.000 0.260 10 R C -1.069 175.269 176.300 0.063 0.000 1.107 10 R CA -1.006 55.151 56.100 0.096 0.000 0.978 10 R CB 1.468 31.889 30.300 0.201 0.000 1.227 10 R HN 0.558 nan 8.270 nan 0.000 0.473 14 E N 0.500 120.783 120.200 0.138 0.000 2.208 14 E HA -0.228 4.122 4.350 0.000 0.000 0.202 14 E C 1.519 178.317 176.600 0.329 0.000 1.014 14 E CA 1.567 58.088 56.400 0.202 0.000 0.819 14 E CB -0.143 29.614 29.700 0.095 0.000 0.735 14 E HN 0.635 nan 8.360 nan 0.000 0.469 15 G N 0.865 109.788 108.800 0.205 0.000 2.880 15 G HA2 -0.120 3.840 3.960 0.000 0.000 0.209 15 G HA3 -0.120 3.840 3.960 0.000 0.000 0.209 15 G C 0.850 175.813 174.900 0.105 0.000 1.157 15 G CA -0.034 45.147 45.100 0.135 0.000 0.779 15 G HN 0.085 nan 8.290 nan 0.000 0.539 16 D N 0.513 121.016 120.400 0.172 0.000 2.363 16 D HA -0.037 4.603 4.640 0.000 0.000 0.226 16 D C 2.271 178.524 176.300 -0.079 0.000 1.020 16 D CA -0.162 53.897 54.000 0.098 0.000 0.892 16 D CB 0.398 41.304 40.800 0.176 0.000 0.900 16 D HN 0.203 nan 8.370 nan 0.000 0.531 17 L N 1.945 122.978 121.223 -0.316 0.000 1.987 17 L HA -0.292 4.048 4.340 0.000 0.000 0.230 17 L C 1.942 178.557 176.870 -0.425 0.000 1.089 17 L CA 1.993 56.324 54.840 -0.848 0.000 0.802 17 L CB -0.788 40.806 42.059 -0.774 0.000 0.905 17 L HN -0.032 nan 8.230 nan 0.000 0.441 18 E N -1.162 118.896 120.200 -0.237 0.000 2.058 18 E HA -0.270 4.080 4.350 0.000 0.000 0.194 18 E C 2.126 178.670 176.600 -0.093 0.000 0.997 18 E CA 1.614 57.931 56.400 -0.140 0.000 0.801 18 E CB -0.242 29.407 29.700 -0.085 0.000 0.746 18 E HN 0.665 nan 8.360 nan 0.000 0.450 19 Q N 0.255 120.018 119.800 -0.063 0.000 2.124 19 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 19 Q C 2.362 178.349 176.000 -0.021 0.000 0.977 19 Q CA 1.054 56.842 55.803 -0.025 0.000 0.850 19 Q CB -0.103 28.637 28.738 0.003 0.000 0.901 19 Q HN 0.175 nan 8.270 nan 0.000 0.429 20 V N 0.276 120.169 119.914 -0.035 0.000 2.591 20 V HA -0.167 3.953 4.120 0.000 0.000 0.249 20 V C 1.945 178.031 176.094 -0.014 0.000 1.053 20 V CA 1.813 64.114 62.300 0.002 0.000 1.068 20 V CB -0.237 31.621 31.823 0.058 0.000 0.689 20 V HN 0.375 nan 8.190 nan 0.000 0.462 21 T N -0.159 114.352 114.554 -0.071 0.000 2.746 21 T HA -0.226 4.124 4.350 0.000 0.000 0.267 21 T C 1.786 176.470 174.700 -0.027 0.000 1.039 21 T CA 1.959 64.024 62.100 -0.059 0.000 1.142 21 T CB -0.233 68.575 68.868 -0.099 0.000 0.866 21 T HN 0.664 nan 8.240 nan 0.000 0.444 22 E N 0.176 120.359 120.200 -0.029 0.000 2.150 22 E HA -0.137 4.213 4.350 0.000 0.000 0.193 22 E C 1.898 178.497 176.600 -0.002 0.000 0.985 22 E CA 1.202 57.593 56.400 -0.014 0.000 0.814 22 E CB 0.028 29.720 29.700 -0.013 0.000 0.752 22 E HN 0.448 nan 8.360 nan 0.000 0.466 23 T N 1.116 115.672 114.554 0.004 0.000 2.851 23 T HA -0.029 4.321 4.350 0.000 0.000 0.262 23 T C 1.906 176.619 174.700 0.023 0.000 1.043 23 T CA 0.648 62.756 62.100 0.013 0.000 1.140 23 T CB -0.059 68.820 68.868 0.019 0.000 0.872 23 T HN 0.145 nan 8.240 nan 0.000 0.446 24 L N 0.602 121.843 121.223 0.030 0.000 2.156 24 L HA 0.015 4.356 4.340 0.000 0.000 0.208 24 L C 2.598 179.487 176.870 0.032 0.000 1.095 24 L CA 0.813 55.679 54.840 0.043 0.000 0.770 24 L CB -0.427 41.668 42.059 0.060 0.000 0.914 24 L HN 0.106 nan 8.230 nan 0.000 0.439 25 K N 0.047 120.458 120.400 0.018 0.000 2.293 25 K HA -0.167 4.153 4.320 0.000 0.000 0.204 25 K C 1.954 178.563 176.600 0.015 0.000 1.045 25 K CA 1.159 57.454 56.287 0.013 0.000 0.933 25 K CB -0.374 32.129 32.500 0.004 0.000 0.736 25 K HN 0.258 nan 8.250 nan 0.000 0.463 26 V N 1.259 121.182 119.914 0.016 0.000 2.548 26 V HA -0.184 3.936 4.120 0.000 0.000 0.249 26 V C 2.218 178.325 176.094 0.021 0.000 1.055 26 V CA 1.112 63.420 62.300 0.013 0.000 1.065 26 V CB -0.366 31.462 31.823 0.008 0.000 0.681 26 V HN 0.232 nan 8.190 nan 0.000 0.462 27 L N -1.350 119.893 121.223 0.032 0.000 2.071 27 L HA 0.141 4.481 4.340 0.000 0.000 0.201 27 L C 1.220 178.112 176.870 0.037 0.000 1.076 27 L CA 1.857 56.721 54.840 0.041 0.000 0.755 27 L CB 0.539 42.631 42.059 0.056 0.000 0.915 27 L HN 0.423 nan 8.230 nan 0.000 0.445 28 T N -2.540 112.037 114.554 0.038 0.000 2.671 28 T HA 0.228 4.578 4.350 0.000 0.000 0.300 28 T C -0.994 173.724 174.700 0.030 0.000 1.238 28 T CA -0.409 61.711 62.100 0.033 0.000 1.020 28 T CB 1.279 70.170 68.868 0.037 0.000 1.503 28 T HN 0.103 nan 8.240 nan 0.000 0.497 29 T N 1.930 116.500 114.554 0.026 0.000 2.871 29 T HA 0.210 4.560 4.350 0.000 0.000 0.296 29 T C 1.195 175.911 174.700 0.026 0.000 0.998 29 T CA -0.030 62.082 62.100 0.021 0.000 1.162 29 T CB 0.638 69.517 68.868 0.018 0.000 0.947 29 T HN 0.397 nan 8.240 nan 0.000 0.536 30 V N 2.621 122.547 119.914 0.019 0.000 2.599 30 V HA 0.456 4.577 4.120 0.000 0.000 0.237 30 V C 1.541 177.642 176.094 0.011 0.000 1.081 30 V CA 1.233 63.545 62.300 0.021 0.000 1.107 30 V CB -1.028 30.801 31.823 0.010 0.000 0.808 30 V HN 1.330 nan 8.190 nan 0.000 0.486 31 G N 0.147 108.947 108.800 0.001 0.000 2.587 31 G HA2 -0.196 3.764 3.960 0.000 0.000 0.212 31 G HA3 -0.196 3.764 3.960 0.000 0.000 0.212 31 G C 0.047 174.939 174.900 -0.013 0.000 1.327 31 G CA -0.057 45.040 45.100 -0.003 0.000 0.898 31 G HN 0.528 nan 8.290 nan 0.000 0.551 32 T N 0.858 115.405 114.554 -0.012 0.000 2.794 32 T HA 0.559 4.909 4.350 0.000 0.000 0.304 32 T C 0.450 175.140 174.700 -0.016 0.000 0.973 32 T CA 0.122 62.212 62.100 -0.017 0.000 0.972 32 T CB -0.848 68.011 68.868 -0.014 0.000 0.952 32 T HN 1.365 nan 8.240 nan 0.000 0.509 33 I N 2.535 123.088 120.570 -0.027 0.000 2.389 33 I HA 0.502 4.672 4.170 0.000 0.000 0.288 33 I C 0.156 176.260 176.117 -0.022 0.000 0.999 33 I CA -0.833 60.457 61.300 -0.017 0.000 1.129 33 I CB 1.794 39.788 38.000 -0.009 0.000 1.288 33 I HN 0.264 nan 8.210 nan 0.000 0.444 34 T N 8.105 122.658 114.554 -0.000 0.000 2.930 34 T HA 0.199 4.550 4.350 0.000 0.000 0.306 34 T C -1.115 173.607 174.700 0.037 0.000 1.045 34 T CA -0.827 61.276 62.100 0.005 0.000 1.134 34 T CB 1.104 69.974 68.868 0.005 0.000 0.961 34 T HN 0.608 nan 8.240 nan 0.000 0.545 35 P HA -0.103 nan 4.420 nan 0.000 0.217 35 P C 0.923 178.277 177.300 0.091 0.000 1.150 35 P CA 1.251 64.393 63.100 0.071 0.000 0.832 35 P CB 0.321 32.042 31.700 0.034 0.000 0.787 36 E N 0.367 120.594 120.200 0.045 0.000 2.038 36 E HA -0.133 4.217 4.350 0.000 0.000 0.195 36 E C 2.395 179.005 176.600 0.016 0.000 1.000 36 E CA 1.676 58.090 56.400 0.024 0.000 0.803 36 E CB -0.740 28.964 29.700 0.007 0.000 0.750 36 E HN 0.190 nan 8.360 nan 0.000 0.448 37 S N 0.466 116.177 115.700 0.020 0.000 2.359 37 S HA -0.168 4.302 4.470 0.000 0.000 0.224 37 S C 1.696 176.295 174.600 -0.002 0.000 1.035 37 S CA 1.052 59.250 58.200 -0.003 0.000 1.018 37 S CB -0.388 62.813 63.200 0.001 0.000 0.876 37 S HN 0.252 nan 8.310 nan 0.000 0.448 38 F N 1.492 121.380 119.950 -0.103 0.000 2.216 38 F HA -0.161 4.366 4.527 0.000 0.000 0.300 38 F C 2.367 178.089 175.800 -0.130 0.000 1.085 38 F CA 0.587 58.508 58.000 -0.132 0.000 1.326 38 F CB -0.552 38.390 39.000 -0.096 0.000 1.027 38 F HN 0.202 nan 8.300 nan 0.000 0.497 39 C N 0.378 119.638 119.300 -0.067 0.000 2.450 39 C HA -0.092 4.368 4.460 0.000 0.000 0.279 39 C C 2.689 177.565 174.990 -0.191 0.000 1.335 39 C CA 0.810 59.742 59.018 -0.142 0.000 1.749 39 C CB -0.999 26.731 27.740 -0.016 0.000 1.963 39 C HN 0.417 nan 8.230 nan 0.000 0.501 40 K N 0.530 120.835 120.400 -0.158 0.000 2.057 40 K HA -0.158 4.162 4.320 0.000 0.000 0.207 40 K C 1.864 178.328 176.600 -0.227 0.000 1.049 40 K CA 1.173 57.372 56.287 -0.148 0.000 0.931 40 K CB -0.396 32.034 32.500 -0.118 0.000 0.714 40 K HN 0.379 nan 8.250 nan 0.000 0.440 41 L N 1.349 122.350 121.223 -0.370 0.000 2.042 41 L HA -0.188 4.152 4.340 0.000 0.000 0.210 41 L C 1.886 178.339 176.870 -0.695 0.000 1.076 41 L CA 1.658 56.146 54.840 -0.586 0.000 0.749 41 L CB -0.290 41.309 42.059 -0.768 0.000 0.893 41 L HN 0.121 nan 8.230 nan 0.000 0.432 42 I N -0.311 119.859 120.570 -0.667 0.000 2.394 42 I HA -0.245 3.925 4.170 0.000 0.000 0.251 42 I C 2.505 178.523 176.117 -0.165 0.000 1.136 42 I CA 1.237 62.276 61.300 -0.435 0.000 1.425 42 I CB -1.011 36.727 38.000 -0.437 0.000 1.079 42 I HN 0.425 nan 8.210 nan 0.000 0.425 43 K N 0.255 120.570 120.400 -0.141 0.000 2.002 43 K HA -0.251 4.069 4.320 0.000 0.000 0.209 43 K C 2.363 178.978 176.600 0.026 0.000 1.048 43 K CA 1.531 57.795 56.287 -0.039 0.000 0.930 43 K CB -0.362 32.118 32.500 -0.033 0.000 0.714 43 K HN 0.112 nan 8.250 nan 0.000 0.438 44 Y N -0.013 120.214 120.300 -0.122 0.000 2.097 44 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 44 Y C 1.644 177.585 175.900 0.068 0.000 1.152 44 Y CA 1.702 59.766 58.100 -0.060 0.000 1.136 44 Y CB -0.494 37.871 38.460 -0.159 0.000 0.975 44 Y HN 0.201 nan 8.280 nan 0.000 0.498 45 W N 0.864 121.963 121.300 -0.336 0.000 2.421 45 W HA -0.139 4.521 4.660 0.000 0.000 0.270 45 W C 1.735 178.146 176.519 -0.180 0.000 1.233 45 W CA 1.191 58.296 57.345 -0.401 0.000 1.226 45 W CB -0.891 28.375 29.460 -0.325 0.000 1.121 45 W HN 0.221 nan 8.180 nan 0.000 0.579 46 N N -0.501 118.248 118.700 0.083 0.000 2.325 46 N HA -0.046 4.694 4.740 0.000 0.000 0.182 46 N C 1.203 176.728 175.510 0.025 0.000 1.088 46 N CA 0.677 53.760 53.050 0.056 0.000 0.879 46 N CB 0.270 38.785 38.487 0.047 0.000 0.983 46 N HN 0.139 nan 8.380 nan 0.000 0.471 47 E N 0.534 120.734 120.200 0.001 0.000 2.244 47 E HA 0.305 4.655 4.350 0.000 0.000 0.196 47 E C 0.173 176.764 176.600 -0.016 0.000 0.939 47 E CA -0.052 56.353 56.400 0.008 0.000 0.884 47 E CB 0.116 29.843 29.700 0.045 0.000 0.850 47 E HN 0.174 nan 8.360 nan 0.000 0.481 48 A N 0.893 123.658 122.820 -0.093 0.000 2.545 48 A HA 0.258 4.578 4.320 0.000 0.000 0.253 48 A C 0.181 177.734 177.584 -0.052 0.000 1.074 48 A CA 0.609 52.593 52.037 -0.089 0.000 0.760 48 A CB 0.060 18.936 19.000 -0.207 0.000 1.005 48 A HN 0.053 nan 8.150 nan 0.000 0.506 49 T N 2.061 116.595 114.554 -0.033 0.000 2.893 49 T HA 0.491 4.841 4.350 0.000 0.000 0.291 49 T C -0.574 174.096 174.700 -0.050 0.000 1.028 49 T CA -0.335 61.733 62.100 -0.053 0.000 0.995 49 T CB 1.228 70.082 68.868 -0.022 0.000 1.051 49 T HN 0.436 nan 8.240 nan 0.000 0.470 50 V N 4.083 123.934 119.914 -0.105 0.000 2.364 50 V HA 0.289 4.409 4.120 0.000 0.000 0.272 50 V C -0.078 176.012 176.094 -0.007 0.000 1.036 50 V CA -1.034 61.225 62.300 -0.067 0.000 0.880 50 V CB 0.693 32.415 31.823 -0.167 0.000 0.991 50 V HN 0.927 nan 8.190 nan 0.000 0.460 51 W N 7.406 128.659 121.300 -0.078 0.000 2.231 51 W HA 0.290 4.950 4.660 0.000 0.000 0.341 51 W C 0.266 176.754 176.519 -0.052 0.000 1.298 51 W CA 0.281 57.594 57.345 -0.053 0.000 1.266 51 W CB 0.298 29.737 29.460 -0.035 0.000 1.172 51 W HN 0.838 nan 8.180 nan 0.000 0.568 52 N N 2.674 120.630 118.700 -1.241 0.000 2.591 52 N HA 0.182 4.922 4.740 0.000 0.000 0.263 52 N C -0.315 174.319 175.510 -1.460 0.000 1.308 52 N CA -0.716 51.504 53.050 -1.383 0.000 0.837 52 N CB 1.535 39.675 38.487 -0.580 0.000 1.548 52 N HN 0.352 nan 8.380 nan 0.000 0.493 53 D N -0.387 119.361 120.400 -1.086 0.000 2.234 53 D HA 0.008 4.649 4.640 0.000 0.000 0.205 53 D C -0.275 175.859 176.300 -0.277 0.000 0.962 53 D CA 0.564 54.258 54.000 -0.511 0.000 0.855 53 D CB -0.161 40.497 40.800 -0.238 0.000 0.951 53 D HN 0.483 nan 8.370 nan 0.000 0.500 54 N N 1.727 120.271 118.700 -0.260 0.000 2.329 54 N HA -0.099 4.642 4.740 0.000 0.000 0.237 54 N C 1.210 176.650 175.510 -0.117 0.000 1.258 54 N CA 0.232 53.194 53.050 -0.148 0.000 0.866 54 N CB 0.750 39.162 38.487 -0.125 0.000 1.102 54 N HN 0.101 nan 8.380 nan 0.000 0.440 55 E N 0.633 120.792 120.200 -0.069 0.000 2.077 55 E HA -0.158 4.192 4.350 0.000 0.000 0.193 55 E C -0.133 176.439 176.600 -0.047 0.000 0.989 55 E CA 1.533 57.904 56.400 -0.047 0.000 0.800 55 E CB 0.040 29.724 29.700 -0.027 0.000 0.746 55 E HN 0.554 nan 8.360 nan 0.000 0.452 56 D N -0.350 120.022 120.400 -0.047 0.000 2.823 56 D HA 0.171 4.811 4.640 0.000 0.000 0.255 56 D C -1.342 174.937 176.300 -0.034 0.000 1.257 56 D CA -0.131 53.847 54.000 -0.037 0.000 0.803 56 D CB 0.118 40.907 40.800 -0.019 0.000 1.384 56 D HN -0.182 nan 8.370 nan 0.000 0.541 57 K N 1.712 122.080 120.400 -0.054 0.000 2.471 57 K HA 0.407 4.727 4.320 0.000 0.000 0.252 57 K C -1.030 175.538 176.600 -0.054 0.000 0.938 57 K CA -0.832 55.433 56.287 -0.037 0.000 0.796 57 K CB 1.667 34.140 32.500 -0.045 0.000 1.161 57 K HN 0.010 nan 8.250 nan 0.000 0.425 58 K N 5.485 125.875 120.400 -0.016 0.000 2.183 58 K HA 0.443 4.763 4.320 0.000 0.000 0.274 58 K C -0.748 175.806 176.600 -0.076 0.000 1.009 58 K CA -0.476 55.787 56.287 -0.040 0.000 0.888 58 K CB 0.735 33.235 32.500 -0.001 0.000 1.078 58 K HN 0.520 nan 8.250 nan 0.000 0.459 62 Y N 1.407 121.536 120.300 -0.284 0.000 2.330 62 Y HA 0.467 5.018 4.550 0.000 0.000 0.336 62 Y C -0.502 175.212 175.900 -0.311 0.000 1.036 62 Y CA -0.234 57.596 58.100 -0.449 0.000 1.125 62 Y CB 1.427 39.372 38.460 -0.858 0.000 1.194 62 Y HN 0.118 nan 8.280 nan 0.000 0.469 63 N N 4.497 123.107 118.700 -0.150 0.000 2.765 63 N HA 0.212 4.952 4.740 0.000 0.000 0.277 63 N C -2.873 172.572 175.510 -0.108 0.000 1.750 63 N CA -1.344 51.665 53.050 -0.068 0.000 0.827 63 N CB 0.928 39.418 38.487 0.006 0.000 1.200 63 N HN 0.336 nan 8.380 nan 0.000 0.494 67 I N 4.309 124.828 120.570 -0.085 0.000 2.325 67 I HA 0.579 4.749 4.170 0.000 0.000 0.291 67 I C 0.047 176.088 176.117 -0.126 0.000 1.019 67 I CA -0.652 60.578 61.300 -0.117 0.000 1.302 67 I CB 1.639 39.575 38.000 -0.108 0.000 1.401 67 I HN 0.561 nan 8.210 nan 0.000 0.485 68 V N 5.572 125.332 119.914 -0.256 0.000 2.732 68 V HA 0.411 4.531 4.120 0.000 0.000 0.310 68 V C -0.084 176.095 176.094 0.141 0.000 1.053 68 V CA -0.448 61.742 62.300 -0.185 0.000 0.957 68 V CB 1.525 33.028 31.823 -0.534 0.000 1.018 68 V HN 1.061 nan 8.190 nan 0.000 0.452 69 D N 2.641 123.157 120.400 0.194 0.000 3.395 69 D HA -0.285 4.355 4.640 0.000 0.000 0.238 69 D C -0.092 176.329 176.300 0.202 0.000 1.741 69 D CA 1.387 55.503 54.000 0.193 0.000 1.135 69 D CB -0.501 40.376 40.800 0.128 0.000 0.767 69 D HN 0.681 nan 8.370 nan 0.000 0.934 70 K N -1.281 119.101 120.400 -0.029 0.000 2.612 70 K HA 0.173 4.493 4.320 0.000 0.000 0.177 70 K C -0.533 175.974 176.600 -0.154 0.000 1.333 70 K CA -0.358 55.835 56.287 -0.156 0.000 1.120 70 K CB 0.669 33.190 32.500 0.034 0.000 1.121 70 K HN 0.415 nan 8.250 nan 0.000 0.556 71 R N 0.012 120.446 120.500 -0.110 0.000 3.249 71 R HA -0.078 4.262 4.340 0.000 0.000 0.273 71 R C -0.579 175.714 176.300 -0.011 0.000 1.106 71 R CA 0.959 57.024 56.100 -0.057 0.000 0.736 71 R CB -3.227 27.017 30.300 -0.093 0.000 1.308 71 R HN 0.346 nan 8.270 nan 0.000 0.409 72 T N -2.119 112.449 114.554 0.023 0.000 3.732 72 T HA 0.073 4.423 4.350 0.000 0.000 0.317 72 T C 0.282 175.019 174.700 0.062 0.000 0.896 72 T CA 0.107 62.227 62.100 0.034 0.000 0.976 72 T CB 0.324 69.208 68.868 0.026 0.000 1.195 72 T HN 0.343 nan 8.240 nan 0.000 0.594 73 E N 2.190 122.448 120.200 0.097 0.000 2.360 73 E HA -0.197 4.153 4.350 0.000 0.000 0.238 73 E C -0.121 176.539 176.600 0.100 0.000 1.186 73 E CA 0.921 57.403 56.400 0.136 0.000 0.719 73 E CB -1.432 28.349 29.700 0.134 0.000 1.236 73 E HN 0.664 nan 8.360 nan 0.000 0.386 74 T N -2.452 112.158 114.554 0.094 0.000 2.824 74 T HA 0.589 4.939 4.350 0.000 0.000 0.280 74 T C 0.371 175.117 174.700 0.077 0.000 0.995 74 T CA -0.540 61.606 62.100 0.076 0.000 1.009 74 T CB 1.802 70.711 68.868 0.067 0.000 0.955 74 T HN 0.152 nan 8.240 nan 0.000 0.452 75 V N 3.328 123.270 119.914 0.046 0.000 2.475 75 V HA 0.325 4.445 4.120 0.000 0.000 0.292 75 V C 1.463 177.573 176.094 0.027 0.000 1.003 75 V CA 0.549 62.864 62.300 0.026 0.000 1.120 75 V CB -0.532 31.303 31.823 0.021 0.000 0.937 75 V HN 1.196 nan 8.190 nan 0.000 0.476 76 A N 3.994 126.817 122.820 0.006 0.000 2.063 76 A HA 0.753 5.074 4.320 0.000 0.000 0.211 76 A C 0.984 178.516 177.584 -0.087 0.000 1.177 76 A CA 0.807 52.815 52.037 -0.049 0.000 0.759 76 A CB 0.268 19.171 19.000 -0.162 0.000 0.857 76 A HN 1.273 nan 8.150 nan 0.000 0.468 77 A N -1.823 120.956 122.820 -0.069 0.000 2.604 77 A HA 0.650 4.970 4.320 0.000 0.000 0.295 77 A C -0.605 176.974 177.584 -0.009 0.000 1.067 77 A CA 0.245 52.256 52.037 -0.044 0.000 0.683 77 A CB 0.840 19.799 19.000 -0.069 0.000 1.281 77 A HN 0.534 nan 8.150 nan 0.000 0.407 78 T N -0.315 114.252 114.554 0.023 0.000 2.933 78 T HA 0.769 5.119 4.350 0.000 0.000 0.305 78 T C -0.327 174.409 174.700 0.060 0.000 1.092 78 T CA 0.367 62.496 62.100 0.048 0.000 1.008 78 T CB 1.486 70.399 68.868 0.076 0.000 1.102 78 T HN 2.205 nan 8.240 nan 0.000 0.469 79 G N 2.642 111.475 108.800 0.055 0.000 2.677 79 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 79 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 79 G C -1.968 172.943 174.900 0.018 0.000 1.435 79 G CA -0.601 44.529 45.100 0.050 0.000 0.826 79 G HN 0.759 nan 8.290 nan 0.000 0.491 80 N N -0.667 118.031 118.700 -0.003 0.000 2.329 80 N HA 0.605 5.345 4.740 0.000 0.000 0.282 80 N C -1.744 173.732 175.510 -0.056 0.000 1.198 80 N CA -0.611 52.402 53.050 -0.061 0.000 0.790 80 N CB 2.426 40.839 38.487 -0.122 0.000 1.579 80 N HN 0.648 nan 8.380 nan 0.000 0.475 81 I N 2.398 122.922 120.570 -0.078 0.000 2.478 81 I HA 0.451 4.622 4.170 0.000 0.000 0.287 81 I C -1.317 174.734 176.117 -0.109 0.000 1.042 81 I CA -0.742 60.519 61.300 -0.064 0.000 1.067 81 I CB 0.960 38.936 38.000 -0.039 0.000 1.233 81 I HN 0.376 nan 8.210 nan 0.000 0.431 82 I N 8.458 128.948 120.570 -0.133 0.000 2.353 82 I HA 0.344 4.514 4.170 0.000 0.000 0.293 82 I C -0.024 175.967 176.117 -0.210 0.000 0.992 82 I CA -0.419 60.716 61.300 -0.274 0.000 1.268 82 I CB 1.213 39.005 38.000 -0.347 0.000 1.387 82 I HN 0.305 nan 8.210 nan 0.000 0.478 83 I N 5.755 126.172 120.570 -0.254 0.000 2.359 83 I HA 0.396 4.566 4.170 0.000 0.000 0.294 83 I C 0.177 176.163 176.117 -0.218 0.000 0.987 83 I CA -0.444 60.747 61.300 -0.182 0.000 1.225 83 I CB 1.111 38.995 38.000 -0.194 0.000 1.366 83 I HN 0.656 nan 8.210 nan 0.000 0.466 84 E N 6.693 126.804 120.200 -0.149 0.000 2.266 84 E HA 0.422 4.772 4.350 0.000 0.000 0.268 84 E C -1.113 175.468 176.600 -0.031 0.000 0.879 84 E CA -0.853 55.470 56.400 -0.129 0.000 0.762 84 E CB 2.352 31.938 29.700 -0.191 0.000 1.199 84 E HN 0.401 nan 8.360 nan 0.000 0.422 85 R N 3.256 123.757 120.500 0.001 0.000 2.294 85 R HA 0.388 4.728 4.340 0.000 0.000 0.319 85 R C -0.381 175.959 176.300 0.067 0.000 0.984 85 R CA -0.311 55.832 56.100 0.071 0.000 0.861 85 R CB 1.437 31.812 30.300 0.126 0.000 1.104 85 R HN 0.586 nan 8.270 nan 0.000 0.451 86 K N 2.333 122.791 120.400 0.097 0.000 2.354 86 K HA 0.463 4.783 4.320 0.000 0.000 0.238 86 K C 1.296 177.932 176.600 0.060 0.000 1.068 86 K CA -0.816 55.511 56.287 0.068 0.000 0.925 86 K CB 1.292 33.843 32.500 0.086 0.000 1.286 86 K HN 0.317 nan 8.250 nan 0.000 0.500 87 I N 0.968 121.549 120.570 0.019 0.000 2.810 87 I HA 0.019 4.189 4.170 0.000 0.000 0.262 87 I C 1.254 177.366 176.117 -0.008 0.000 1.131 87 I CA 0.127 61.433 61.300 0.009 0.000 1.453 87 I CB 0.209 38.201 38.000 -0.012 0.000 1.161 87 I HN 0.541 nan 8.210 nan 0.000 0.444 88 I N -0.546 119.987 120.570 -0.062 0.000 3.246 88 I HA -0.012 4.158 4.170 0.000 0.000 0.280 88 I C 0.134 176.170 176.117 -0.135 0.000 1.239 88 I CA 0.010 61.216 61.300 -0.156 0.000 1.336 88 I CB -0.158 37.640 38.000 -0.336 0.000 1.383 88 I HN 0.366 nan 8.210 nan 0.000 0.617 89 H N 0.993 119.974 119.070 -0.148 0.000 2.677 89 H HA -0.147 4.410 4.556 0.000 0.000 0.321 89 H C -0.247 175.010 175.328 -0.118 0.000 1.171 89 H CA 0.538 56.436 56.048 -0.251 0.000 1.139 89 H CB -1.478 27.870 29.762 -0.690 0.000 1.515 89 H HN 0.786 nan 8.280 nan 0.000 0.423 90 E N -0.185 120.047 120.200 0.053 0.000 2.230 90 E HA -0.216 4.134 4.350 0.000 0.000 0.206 90 E C 0.022 176.675 176.600 0.087 0.000 1.309 90 E CA 0.843 57.277 56.400 0.057 0.000 0.697 90 E CB -0.837 28.890 29.700 0.046 0.000 1.146 90 E HN 0.568 nan 8.360 nan 0.000 0.363 91 L N -1.954 119.324 121.223 0.091 0.000 3.632 91 L HA -0.248 4.092 4.340 0.000 0.000 0.510 91 L C 0.968 177.937 176.870 0.164 0.000 1.299 91 L CA 0.717 55.638 54.840 0.135 0.000 0.829 91 L CB -2.012 40.161 42.059 0.190 0.000 1.559 91 L HN 0.475 nan 8.230 nan 0.000 0.857 92 G N 0.371 109.281 108.800 0.184 0.000 2.562 92 G HA2 0.628 4.588 3.960 0.000 0.000 0.275 92 G HA3 0.628 4.588 3.960 0.000 0.000 0.275 92 G C -0.234 174.852 174.900 0.311 0.000 1.196 92 G CA -0.699 44.581 45.100 0.299 0.000 0.908 92 G HN 0.173 nan 8.290 nan 0.000 0.524 93 L N -0.311 121.083 121.223 0.285 0.000 2.309 93 L HA 0.490 4.830 4.340 0.000 0.000 0.282 93 L C -0.123 176.706 176.870 -0.069 0.000 1.036 93 L CA -0.730 54.171 54.840 0.101 0.000 0.806 93 L CB 1.794 43.875 42.059 0.037 0.000 1.220 93 L HN 0.521 nan 8.230 nan 0.000 0.429 94 C N 2.514 121.748 119.300 -0.111 0.000 2.482 94 C HA 0.863 5.323 4.460 0.000 0.000 0.317 94 C C 0.433 175.377 174.990 -0.077 0.000 1.197 94 C CA -0.370 58.491 59.018 -0.262 0.000 1.432 94 C CB 0.555 28.213 27.740 -0.137 0.000 2.062 94 C HN 0.910 nan 8.230 nan 0.000 0.471 95 G N 3.375 112.072 108.800 -0.171 0.000 2.410 95 G HA2 0.604 4.564 3.960 0.000 0.000 0.330 95 G HA3 0.604 4.564 3.960 0.000 0.000 0.330 95 G C -1.071 173.811 174.900 -0.030 0.000 1.142 95 G CA -0.146 44.921 45.100 -0.055 0.000 0.902 95 G HN 0.912 nan 8.290 nan 0.000 0.491 96 H N 1.483 120.448 119.070 -0.176 0.000 2.991 96 H HA 0.230 4.786 4.556 0.000 0.000 0.304 96 H C -0.374 174.862 175.328 -0.153 0.000 1.040 96 H CA -0.437 55.509 56.048 -0.169 0.000 1.410 96 H CB 1.690 31.361 29.762 -0.151 0.000 1.529 96 H HN 0.238 nan 8.280 nan 0.000 0.509 97 I N 3.455 123.964 120.570 -0.102 0.000 2.471 97 I HA 0.050 4.220 4.170 0.000 0.000 0.286 97 I C 0.439 176.508 176.117 -0.079 0.000 1.079 97 I CA 0.703 61.950 61.300 -0.088 0.000 1.398 97 I CB 0.492 38.422 38.000 -0.117 0.000 1.403 97 I HN 0.513 nan 8.210 nan 0.000 0.530 98 E N 4.124 124.305 120.200 -0.031 0.000 2.449 98 E HA 0.193 4.544 4.350 0.000 0.000 0.278 98 E C -1.246 175.373 176.600 0.031 0.000 0.992 98 E CA -0.855 55.542 56.400 -0.005 0.000 0.807 98 E CB 1.664 31.373 29.700 0.015 0.000 1.350 98 E HN 0.491 nan 8.360 nan 0.000 0.462 99 D N 0.979 121.412 120.400 0.055 0.000 2.735 99 D HA -0.197 4.443 4.640 0.000 0.000 0.235 99 D C -0.488 175.864 176.300 0.087 0.000 1.175 99 D CA 0.951 55.000 54.000 0.082 0.000 0.683 99 D CB -1.485 39.381 40.800 0.109 0.000 1.008 99 D HN 0.326 nan 8.370 nan 0.000 0.416 100 I N 0.168 120.798 120.570 0.099 0.000 2.441 100 I HA 0.388 4.558 4.170 0.000 0.000 0.287 100 I C 0.723 176.907 176.117 0.112 0.000 1.049 100 I CA 0.030 61.404 61.300 0.124 0.000 1.381 100 I CB 1.132 39.251 38.000 0.197 0.000 1.409 100 I HN 0.286 nan 8.210 nan 0.000 0.523 101 A N 5.952 128.824 122.820 0.087 0.000 2.485 101 A HA 0.565 4.885 4.320 0.000 0.000 0.285 101 A C -1.104 176.498 177.584 0.031 0.000 1.045 101 A CA -0.469 51.605 52.037 0.061 0.000 0.792 101 A CB 0.917 19.952 19.000 0.058 0.000 1.307 101 A HN 0.350 nan 8.150 nan 0.000 0.406 102 V N 3.898 123.817 119.914 0.009 0.000 2.432 102 V HA 0.246 4.366 4.120 0.000 0.000 0.275 102 V C 0.972 177.051 176.094 -0.026 0.000 1.043 102 V CA -0.787 61.498 62.300 -0.026 0.000 0.925 102 V CB 1.250 33.039 31.823 -0.055 0.000 0.985 102 V HN 0.949 nan 8.190 nan 0.000 0.466 108 G N 1.393 110.145 108.800 -0.079 0.000 2.228 108 G HA2 -0.070 3.891 3.960 0.000 0.000 0.291 108 G HA3 -0.070 3.891 3.960 0.000 0.000 0.291 108 G C -0.114 174.741 174.900 -0.075 0.000 0.727 108 G CA 1.397 46.440 45.100 -0.095 0.000 0.835 108 G HN 0.209 nan 8.290 nan 0.000 0.470 109 Q N -0.956 118.802 119.800 -0.069 0.000 2.334 109 Q HA 0.536 4.876 4.340 0.000 0.000 0.249 109 Q C 0.381 176.350 176.000 -0.051 0.000 0.909 109 Q CA 0.578 56.354 55.803 -0.045 0.000 0.823 109 Q CB 1.106 29.835 28.738 -0.014 0.000 1.353 109 Q HN 1.295 nan 8.270 nan 0.000 0.433 110 G N 2.358 111.134 108.800 -0.040 0.000 2.594 110 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 110 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 110 G C -1.485 173.385 174.900 -0.050 0.000 1.163 110 G CA -0.322 44.755 45.100 -0.038 0.000 1.074 110 G HN 0.545 nan 8.290 nan 0.000 0.589 111 L N 1.045 122.215 121.223 -0.088 0.000 2.476 111 L HA 0.628 4.968 4.340 0.000 0.000 0.269 111 L C 1.322 178.186 176.870 -0.009 0.000 0.965 111 L CA -0.229 54.590 54.840 -0.035 0.000 0.845 111 L CB 1.825 43.889 42.059 0.009 0.000 1.259 111 L HN 1.002 nan 8.230 nan 0.000 0.403 112 G N 1.024 109.861 108.800 0.061 0.000 2.459 112 G HA2 -0.113 3.847 3.960 0.000 0.000 0.213 112 G HA3 -0.113 3.847 3.960 0.000 0.000 0.213 112 G C 1.283 176.309 174.900 0.211 0.000 1.155 112 G CA 0.052 45.248 45.100 0.160 0.000 0.811 112 G HN 0.582 nan 8.290 nan 0.000 0.534 113 K N 0.381 120.911 120.400 0.217 0.000 2.147 113 K HA 0.093 4.413 4.320 0.000 0.000 0.205 113 K C 2.245 178.882 176.600 0.062 0.000 1.049 113 K CA 0.687 57.053 56.287 0.131 0.000 0.936 113 K CB -0.236 32.343 32.500 0.130 0.000 0.722 113 K HN 0.342 nan 8.250 nan 0.000 0.446 114 L N 0.678 121.930 121.223 0.048 0.000 2.209 114 L HA -0.128 4.212 4.340 0.000 0.000 0.207 114 L C 2.391 179.279 176.870 0.030 0.000 1.094 114 L CA 0.149 55.005 54.840 0.027 0.000 0.790 114 L CB -0.191 41.876 42.059 0.013 0.000 0.932 114 L HN 0.167 nan 8.230 nan 0.000 0.447 115 L N -0.155 121.091 121.223 0.038 0.000 2.093 115 L HA -0.160 4.180 4.340 0.000 0.000 0.208 115 L C 2.187 179.096 176.870 0.064 0.000 1.085 115 L CA 1.755 56.619 54.840 0.041 0.000 0.755 115 L CB -0.346 41.740 42.059 0.044 0.000 0.904 115 L HN 0.053 nan 8.230 nan 0.000 0.435 116 I N -0.086 120.539 120.570 0.092 0.000 2.353 116 I HA -0.218 3.953 4.170 0.000 0.000 0.248 116 I C 2.122 178.294 176.117 0.091 0.000 1.119 116 I CA 1.445 62.820 61.300 0.125 0.000 1.417 116 I CB -0.629 37.485 38.000 0.190 0.000 1.078 116 I HN 0.362 nan 8.210 nan 0.000 0.421 117 D N -1.020 119.409 120.400 0.047 0.000 2.269 117 D HA -0.204 4.436 4.640 0.000 0.000 0.208 117 D C 2.123 178.437 176.300 0.023 0.000 0.963 117 D CA 0.578 54.588 54.000 0.017 0.000 0.864 117 D CB 0.245 41.041 40.800 -0.008 0.000 0.936 117 D HN 0.244 nan 8.370 nan 0.000 0.505 118 Q N -0.188 119.627 119.800 0.026 0.000 2.008 118 Q HA 0.008 4.348 4.340 0.000 0.000 0.196 118 Q C 2.093 178.099 176.000 0.011 0.000 0.973 118 Q CA 0.938 56.750 55.803 0.015 0.000 0.826 118 Q CB -0.212 28.535 28.738 0.014 0.000 0.894 118 Q HN 0.295 nan 8.270 nan 0.000 0.439 119 L N -0.083 121.153 121.223 0.022 0.000 2.051 119 L HA -0.254 4.087 4.340 0.000 0.000 0.214 119 L C 2.289 179.170 176.870 0.018 0.000 1.076 119 L CA 1.360 56.207 54.840 0.012 0.000 0.758 119 L CB -0.721 41.357 42.059 0.031 0.000 0.890 119 L HN 0.212 nan 8.230 nan 0.000 0.433 120 V N -0.455 119.499 119.914 0.068 0.000 2.282 120 V HA -0.330 3.790 4.120 0.000 0.000 0.249 120 V C 2.528 178.719 176.094 0.162 0.000 1.057 120 V CA 2.461 64.838 62.300 0.127 0.000 1.032 120 V CB -1.163 30.749 31.823 0.149 0.000 0.645 120 V HN 0.529 nan 8.190 nan 0.000 0.447 121 T N 0.594 115.205 114.554 0.095 0.000 2.607 121 T HA -0.227 4.124 4.350 0.000 0.000 0.267 121 T C 1.846 176.534 174.700 -0.020 0.000 1.049 121 T CA 2.184 64.321 62.100 0.061 0.000 1.162 121 T CB -0.446 68.421 68.868 -0.001 0.000 0.863 121 T HN 0.344 nan 8.240 nan 0.000 0.424 122 I N 1.418 121.919 120.570 -0.115 0.000 2.145 122 I HA -0.234 3.936 4.170 0.000 0.000 0.244 122 I C 2.919 178.801 176.117 -0.392 0.000 1.075 122 I CA 1.667 62.778 61.300 -0.315 0.000 1.332 122 I CB -0.883 36.958 38.000 -0.265 0.000 1.033 122 I HN 0.389 nan 8.210 nan 0.000 0.410 123 G N 0.160 108.849 108.800 -0.185 0.000 2.418 123 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 123 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 123 G C 1.456 176.270 174.900 -0.144 0.000 1.158 123 G CA 0.475 45.486 45.100 -0.148 0.000 0.771 123 G HN 0.235 nan 8.290 nan 0.000 0.545 124 F N 1.180 121.100 119.950 -0.050 0.000 2.325 124 F HA 0.096 4.624 4.527 0.000 0.000 0.299 124 F C 2.264 178.045 175.800 -0.030 0.000 1.090 124 F CA 1.034 59.017 58.000 -0.029 0.000 1.392 124 F CB -0.057 38.918 39.000 -0.042 0.000 1.053 124 F HN 0.066 nan 8.300 nan 0.000 0.521 125 D N -1.327 119.121 120.400 0.079 0.000 2.144 125 D HA -0.168 4.472 4.640 0.000 0.000 0.200 125 D C 2.007 178.337 176.300 0.050 0.000 0.978 125 D CA 1.183 55.186 54.000 0.006 0.000 0.833 125 D CB -0.355 40.379 40.800 -0.110 0.000 0.961 125 D HN 0.164 nan 8.370 nan 0.000 0.470 126 Y N -0.196 120.108 120.300 0.008 0.000 2.352 126 Y HA 0.112 4.662 4.550 0.000 0.000 0.292 126 Y C 2.094 177.986 175.900 -0.013 0.000 1.136 126 Y CA 1.189 59.276 58.100 -0.021 0.000 1.227 126 Y CB -0.159 38.269 38.460 -0.052 0.000 0.991 126 Y HN 0.104 nan 8.280 nan 0.000 0.545 127 G N -2.436 106.469 108.800 0.176 0.000 2.198 127 G HA2 -0.204 3.756 3.960 0.000 0.000 0.156 127 G HA3 -0.204 3.756 3.960 0.000 0.000 0.156 127 G C -0.166 174.799 174.900 0.109 0.000 1.012 127 G CA -0.409 44.769 45.100 0.129 0.000 0.692 127 G HN 0.179 nan 8.290 nan 0.000 0.492 128 C N 1.800 121.116 119.300 0.026 0.000 2.634 128 C HA 0.364 4.824 4.460 0.000 0.000 0.418 128 C C 1.886 176.838 174.990 -0.064 0.000 1.373 128 C CA 0.741 59.684 59.018 -0.124 0.000 1.756 128 C CB -1.247 26.282 27.740 -0.352 0.000 2.589 128 C HN 0.596 nan 8.230 nan 0.000 0.602 129 Y N 1.210 121.533 120.300 0.039 0.000 2.523 129 Y HA 0.286 4.836 4.550 0.000 0.000 0.279 129 Y C 0.724 176.682 175.900 0.097 0.000 1.139 129 Y CA 0.325 58.482 58.100 0.095 0.000 1.296 129 Y CB -0.180 38.320 38.460 0.068 0.000 1.045 129 Y HN 0.629 nan 8.280 nan 0.000 0.538 130 K N 0.824 120.826 120.400 -0.664 0.000 2.562 130 K HA 0.500 4.820 4.320 0.000 0.000 0.267 130 K C -2.108 174.196 176.600 -0.493 0.000 0.938 130 K CA -0.686 55.334 56.287 -0.444 0.000 0.840 130 K CB 1.941 34.181 32.500 -0.435 0.000 1.390 130 K HN 0.182 nan 8.250 nan 0.000 0.428 131 I N 5.151 125.543 120.570 -0.297 0.000 2.582 131 I HA 0.477 4.648 4.170 0.000 0.000 0.292 131 I C -0.065 175.925 176.117 -0.212 0.000 1.066 131 I CA -1.091 60.044 61.300 -0.276 0.000 1.053 131 I CB 1.894 39.766 38.000 -0.213 0.000 1.241 131 I HN 0.594 nan 8.210 nan 0.000 0.421 132 I N 4.034 124.369 120.570 -0.393 0.000 3.145 132 I HA 0.852 5.022 4.170 0.000 0.000 0.313 132 I C -1.665 174.129 176.117 -0.537 0.000 1.122 132 I CA -1.077 59.940 61.300 -0.473 0.000 0.987 132 I CB 2.405 40.144 38.000 -0.434 0.000 1.236 132 I HN 0.491 nan 8.210 nan 0.000 0.453 133 L N -0.135 120.735 121.223 -0.589 0.000 2.653 133 L HA 0.685 5.026 4.340 0.000 0.000 0.257 133 L C -1.809 174.784 176.870 -0.462 0.000 0.969 133 L CA -0.571 53.950 54.840 -0.532 0.000 0.869 133 L CB 1.614 43.245 42.059 -0.713 0.000 1.439 133 L HN 0.484 nan 8.230 nan 0.000 0.414 134 D N 0.809 121.016 120.400 -0.322 0.000 2.252 134 D HA 0.793 5.433 4.640 0.000 0.000 0.245 134 D C -0.611 175.572 176.300 -0.195 0.000 1.009 134 D CA -0.014 53.853 54.000 -0.222 0.000 0.870 134 D CB 2.281 43.007 40.800 -0.123 0.000 1.251 134 D HN 1.048 nan 8.370 nan 0.000 0.460 135 C N -0.774 118.458 119.300 -0.113 0.000 3.318 135 C HA 0.534 4.994 4.460 0.000 0.000 0.322 135 C C -0.575 174.444 174.990 0.049 0.000 1.398 135 C CA -0.943 58.078 59.018 0.006 0.000 1.339 135 C CB 1.779 29.581 27.740 0.104 0.000 1.668 135 C HN 0.415 nan 8.230 nan 0.000 0.462 136 D N 1.073 121.530 120.400 0.095 0.000 2.339 136 D HA 0.171 4.811 4.640 0.000 0.000 0.245 136 D C 1.065 177.417 176.300 0.088 0.000 1.115 136 D CA 0.040 54.086 54.000 0.076 0.000 0.917 136 D CB 0.996 41.843 40.800 0.078 0.000 1.192 136 D HN 0.646 nan 8.370 nan 0.000 0.428 137 E N 1.408 121.646 120.200 0.063 0.000 2.118 137 E HA -0.214 4.136 4.350 0.000 0.000 0.195 137 E C 1.604 178.250 176.600 0.077 0.000 0.992 137 E CA 1.010 57.448 56.400 0.063 0.000 0.804 137 E CB 0.042 29.768 29.700 0.043 0.000 0.741 137 E HN 0.415 nan 8.360 nan 0.000 0.458 138 K N 0.506 120.947 120.400 0.070 0.000 2.286 138 K HA -0.128 4.192 4.320 0.000 0.000 0.203 138 K C 1.382 178.039 176.600 0.094 0.000 1.045 138 K CA 1.310 57.635 56.287 0.063 0.000 0.935 138 K CB 0.090 32.616 32.500 0.043 0.000 0.737 138 K HN -0.041 nan 8.250 nan 0.000 0.460 139 N N -0.334 118.458 118.700 0.153 0.000 2.236 139 N HA 0.004 4.744 4.740 0.000 0.000 0.196 139 N C 1.137 176.813 175.510 0.277 0.000 1.114 139 N CA 0.331 53.533 53.050 0.252 0.000 0.859 139 N CB 0.569 39.287 38.487 0.385 0.000 0.982 139 N HN -0.022 nan 8.380 nan 0.000 0.493 140 V N 1.829 121.864 119.914 0.202 0.000 2.282 140 V HA -0.282 3.838 4.120 0.000 0.000 0.249 140 V C 2.251 178.445 176.094 0.166 0.000 1.057 140 V CA 1.513 63.923 62.300 0.183 0.000 1.032 140 V CB -0.327 31.565 31.823 0.115 0.000 0.645 140 V HN 0.218 nan 8.190 nan 0.000 0.447 141 K N 0.048 120.530 120.400 0.136 0.000 2.020 141 K HA -0.228 4.093 4.320 0.000 0.000 0.212 141 K C 2.062 178.746 176.600 0.139 0.000 1.050 141 K CA 1.891 58.247 56.287 0.115 0.000 0.929 141 K CB -1.182 31.374 32.500 0.093 0.000 0.714 141 K HN 0.511 nan 8.250 nan 0.000 0.443 142 F N 0.853 120.776 119.950 -0.044 0.000 2.202 142 F HA -0.223 4.304 4.527 0.000 0.000 0.301 142 F C 1.746 177.426 175.800 -0.201 0.000 1.082 142 F CA 1.300 59.205 58.000 -0.159 0.000 1.313 142 F CB -0.426 38.416 39.000 -0.263 0.000 1.024 142 F HN 0.035 nan 8.300 nan 0.000 0.495 143 Y N 0.034 120.246 120.300 -0.146 0.000 2.497 143 Y HA 0.087 4.637 4.550 0.000 0.000 0.265 143 Y C 2.038 177.957 175.900 0.031 0.000 1.111 143 Y CA 0.517 58.519 58.100 -0.163 0.000 1.288 143 Y CB -0.174 38.231 38.460 -0.092 0.000 1.082 143 Y HN 0.115 nan 8.280 nan 0.000 0.536 144 E N 0.329 120.626 120.200 0.161 0.000 2.274 144 E HA -0.108 4.242 4.350 0.000 0.000 0.194 144 E C 1.529 178.164 176.600 0.058 0.000 0.996 144 E CA 0.650 57.125 56.400 0.124 0.000 0.840 144 E CB -0.001 29.758 29.700 0.097 0.000 0.772 144 E HN 0.270 nan 8.360 nan 0.000 0.491 145 K N -0.004 120.417 120.400 0.035 0.000 2.426 145 K HA 0.084 4.404 4.320 0.000 0.000 0.193 145 K C 1.102 177.685 176.600 -0.028 0.000 1.028 145 K CA 0.254 56.547 56.287 0.011 0.000 1.047 145 K CB 0.311 32.836 32.500 0.041 0.000 0.821 145 K HN 0.163 nan 8.250 nan 0.000 0.513 146 C N 0.178 119.448 119.300 -0.051 0.000 2.791 146 C HA 0.217 4.678 4.460 0.000 0.000 0.270 146 C C 1.489 176.360 174.990 -0.199 0.000 1.257 146 C CA 0.404 59.365 59.018 -0.095 0.000 1.699 146 C CB -0.475 27.235 27.740 -0.051 0.000 1.904 146 C HN 0.745 nan 8.230 nan 0.000 0.603 147 G N -0.056 108.649 108.800 -0.158 0.000 2.201 147 G HA2 -0.195 3.766 3.960 0.000 0.000 0.212 147 G HA3 -0.195 3.766 3.960 0.000 0.000 0.212 147 G C -0.006 174.757 174.900 -0.228 0.000 0.994 147 G CA -0.526 44.437 45.100 -0.227 0.000 0.644 147 G HN 0.439 nan 8.290 nan 0.000 0.508 148 F N 2.550 122.512 119.950 0.020 0.000 2.438 148 F HA 0.557 5.084 4.527 0.000 0.000 0.356 148 F C 1.169 176.978 175.800 0.014 0.000 1.099 148 F CA 0.172 58.180 58.000 0.014 0.000 1.185 148 F CB 1.530 40.529 39.000 -0.001 0.000 1.115 148 F HN 0.178 nan 8.300 nan 0.000 0.526 149 S N 4.089 119.929 115.700 0.232 0.000 2.646 149 S HA 0.228 4.698 4.470 0.000 0.000 0.276 149 S C -0.251 174.411 174.600 0.103 0.000 1.222 149 S CA -1.114 57.163 58.200 0.129 0.000 1.014 149 S CB 1.189 64.446 63.200 0.094 0.000 0.991 149 S HN 0.717 nan 8.310 nan 0.000 0.533 150 N N 1.204 119.944 118.700 0.066 0.000 2.508 150 N HA 0.289 5.029 4.740 0.000 0.000 0.264 150 N C 0.293 175.819 175.510 0.026 0.000 1.216 150 N CA 0.452 53.524 53.050 0.037 0.000 0.943 150 N CB 1.378 39.885 38.487 0.033 0.000 1.113 150 N HN 0.774 nan 8.380 nan 0.000 0.447 151 A N 1.836 124.656 122.820 0.001 0.000 2.295 151 A HA 0.481 4.802 4.320 0.000 0.000 0.193 151 A C 0.619 178.198 177.584 -0.007 0.000 1.512 151 A CA 0.756 52.793 52.037 -0.001 0.000 1.103 151 A CB 0.113 19.103 19.000 -0.016 0.000 1.331 151 A HN 0.926 nan 8.150 nan 0.000 0.501 152 G N -1.548 107.242 108.800 -0.016 0.000 2.333 152 G HA2 0.441 4.401 3.960 0.000 0.000 0.288 152 G HA3 0.441 4.401 3.960 0.000 0.000 0.288 152 G C -1.637 173.250 174.900 -0.021 0.000 1.286 152 G CA 0.093 45.185 45.100 -0.014 0.000 0.865 152 G HN 0.655 nan 8.290 nan 0.000 0.506 153 V N 0.722 120.626 119.914 -0.017 0.000 2.547 153 V HA 0.635 4.755 4.120 0.000 0.000 0.299 153 V C 0.503 176.584 176.094 -0.022 0.000 1.040 153 V CA -0.557 61.733 62.300 -0.016 0.000 0.913 153 V CB 1.623 33.442 31.823 -0.007 0.000 0.992 153 V HN 0.858 nan 8.190 nan 0.000 0.449 157 I N 0.240 120.815 120.570 0.009 0.000 2.842 157 I HA 0.613 4.783 4.170 0.000 0.000 0.297 157 I C -1.682 174.441 176.117 0.010 0.000 1.380 157 I CA -0.556 60.749 61.300 0.008 0.000 1.018 157 I CB 2.127 40.131 38.000 0.007 0.000 1.311 157 I HN 0.848 nan 8.210 nan 0.000 0.439 158 R N 0.000 120.506 120.500 0.010 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 56.106 56.100 0.011 0.000 0.921 158 R CB 0.000 30.307 30.300 0.012 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535