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 1c1a_1_B DATA FIRST_RESID 55 DATA SEQUENCE LGPLQIWQTD FTLEPRMAPR SWLAVTVDTA SSAIVVTQHG RVTSVAVQHH DATA SEQUENCE WATAIAVLGR PKAIKTDNGS CFTSKSTREW LARWGIAHTT GIPGNSQGQA DATA SEQUENCE MVERANRLLK DRIRVLAEGD GFMKRIPTSK QGELLAKAMY ALNHKERXXX DATA SEQUENCE XXTPIQKHWR PTVLTEGPPV KIRIETGEWE KGWNVLVWGR GYAAVKNRDT DATA SEQUENCE DKVIWVPSRK VKPD 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 55 L HA 0.000 nan 4.340 nan 0.000 0.249 55 L C 0.000 176.867 176.870 -0.006 0.000 1.165 55 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 55 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 56 G N 0.246 109.046 108.800 0.001 0.000 2.764 56 G HA2 0.206 4.160 3.960 -0.011 0.000 0.678 56 G HA3 0.206 4.160 3.960 -0.011 0.000 0.678 56 G C -3.329 171.574 174.900 0.005 0.000 1.341 56 G CA -0.598 44.500 45.100 -0.003 0.000 0.836 56 G HN 0.602 nan 8.290 nan 0.000 0.632 57 P HA 0.460 nan 4.420 nan 0.000 0.269 57 P C 0.726 178.032 177.300 0.010 0.000 1.215 57 P CA -0.017 63.120 63.100 0.061 0.000 0.780 57 P CB 0.459 32.180 31.700 0.035 0.000 0.898 58 L N 0.512 121.779 121.223 0.074 0.000 3.717 58 L HA -0.245 4.089 4.340 -0.011 0.000 0.414 58 L C 0.983 177.690 176.870 -0.272 0.000 1.228 58 L CA 1.304 56.065 54.840 -0.133 0.000 0.918 58 L CB -2.293 39.691 42.059 -0.123 0.000 1.865 58 L HN 0.590 nan 8.230 nan 0.000 0.922 59 Q N -1.111 118.558 119.800 -0.219 0.000 2.404 59 Q HA 0.487 4.821 4.340 -0.011 0.000 0.262 59 Q C 0.305 176.174 176.000 -0.218 0.000 0.846 59 Q CA 0.219 55.902 55.803 -0.201 0.000 0.978 59 Q CB 1.544 30.218 28.738 -0.107 0.000 1.156 59 Q HN 0.509 nan 8.270 nan 0.000 0.548 60 I N 1.067 121.536 120.570 -0.169 0.000 2.571 60 I HA 0.270 4.433 4.170 -0.011 0.000 0.286 60 I C -1.647 174.536 176.117 0.109 0.000 1.134 60 I CA -0.634 60.614 61.300 -0.085 0.000 1.052 60 I CB 1.623 39.608 38.000 -0.024 0.000 1.237 60 I HN 0.029 nan 8.210 nan 0.000 0.435 61 W N 4.176 125.429 121.300 -0.077 0.000 2.719 61 W HA 0.539 5.195 4.660 -0.007 0.000 0.352 61 W C -0.247 176.242 176.519 -0.050 0.000 1.085 61 W CA -0.885 56.420 57.345 -0.067 0.000 1.187 61 W CB 1.361 30.768 29.460 -0.088 0.000 1.417 61 W HN 0.333 nan 8.180 nan 0.000 0.557 62 Q N 1.350 121.268 119.800 0.197 0.000 2.394 62 Q HA 0.354 4.688 4.340 -0.011 0.000 0.261 62 Q C -0.562 175.483 176.000 0.076 0.000 1.023 62 Q CA -0.027 55.834 55.803 0.098 0.000 0.720 62 Q CB 1.550 30.319 28.738 0.052 0.000 1.241 62 Q HN 0.254 nan 8.270 nan 0.000 0.483 63 T N 1.651 116.272 114.554 0.110 0.000 2.922 63 T HA 0.529 4.872 4.350 -0.011 0.000 0.285 63 T C -0.666 174.014 174.700 -0.032 0.000 1.005 63 T CA -0.447 61.714 62.100 0.101 0.000 1.061 63 T CB 0.979 70.102 68.868 0.426 0.000 1.007 63 T HN 0.391 nan 8.240 nan 0.000 0.502 64 D N -0.280 120.072 120.400 -0.081 0.000 2.738 64 D HA 0.268 4.901 4.640 -0.011 0.000 0.229 64 D C -1.365 174.889 176.300 -0.075 0.000 1.200 64 D CA -0.481 53.539 54.000 0.033 0.000 0.746 64 D CB 0.923 41.759 40.800 0.059 0.000 1.597 64 D HN 0.300 nan 8.370 nan 0.000 0.471 65 F N 0.617 120.630 119.950 0.106 0.000 2.370 65 F HA 0.605 5.126 4.527 -0.010 0.000 0.324 65 F C 1.327 177.238 175.800 0.185 0.000 1.116 65 F CA 0.168 58.226 58.000 0.096 0.000 1.123 65 F CB 1.793 40.786 39.000 -0.013 0.000 1.238 65 F HN 0.029 nan 8.300 nan 0.000 0.536 66 T N 1.896 116.729 114.554 0.465 0.000 2.843 66 T HA 0.571 4.914 4.350 -0.011 0.000 0.302 66 T C -2.095 172.808 174.700 0.339 0.000 1.232 66 T CA -0.656 61.655 62.100 0.353 0.000 1.009 66 T CB 1.230 70.199 68.868 0.169 0.000 1.254 66 T HN 0.444 nan 8.240 nan 0.000 0.504 67 L N 3.262 124.548 121.223 0.104 0.000 2.298 67 L HA 0.772 5.105 4.340 -0.011 0.000 0.284 67 L C -0.828 175.958 176.870 -0.140 0.000 1.013 67 L CA -0.326 54.388 54.840 -0.210 0.000 0.824 67 L CB 1.210 43.014 42.059 -0.425 0.000 1.221 67 L HN 0.682 nan 8.230 nan 0.000 0.418 68 E N 7.579 127.696 120.200 -0.138 0.000 2.149 68 E HA 0.442 4.786 4.350 -0.011 0.000 0.255 68 E C -2.184 174.344 176.600 -0.120 0.000 0.888 68 E CA -2.439 53.909 56.400 -0.088 0.000 0.742 68 E CB 1.348 31.026 29.700 -0.035 0.000 1.164 68 E HN 0.394 nan 8.360 nan 0.000 0.422 69 P HA -0.225 nan 4.420 nan 0.000 0.216 69 P C 0.716 177.967 177.300 -0.081 0.000 1.153 69 P CA 1.128 64.157 63.100 -0.118 0.000 0.858 69 P CB 0.288 31.931 31.700 -0.094 0.000 0.789 70 R N -1.268 119.201 120.500 -0.050 0.000 2.211 70 R HA -0.070 4.264 4.340 -0.011 0.000 0.240 70 R C 2.025 178.306 176.300 -0.031 0.000 1.144 70 R CA 1.253 57.338 56.100 -0.025 0.000 0.992 70 R CB -0.678 29.626 30.300 0.006 0.000 0.869 70 R HN 0.201 nan 8.270 nan 0.000 0.462 71 M N -0.169 119.406 119.600 -0.042 0.000 2.453 71 M HA 0.240 4.713 4.480 -0.011 0.000 0.239 71 M C -0.078 176.191 176.300 -0.052 0.000 1.151 71 M CA -0.229 55.050 55.300 -0.036 0.000 0.989 71 M CB 0.706 33.294 32.600 -0.021 0.000 1.548 71 M HN 0.021 nan 8.290 nan 0.000 0.479 72 A N 0.195 122.971 122.820 -0.074 0.000 2.313 72 A HA 0.437 4.750 4.320 -0.011 0.000 0.261 72 A C -1.664 175.883 177.584 -0.061 0.000 1.090 72 A CA -1.095 50.896 52.037 -0.078 0.000 0.807 72 A CB -0.468 18.473 19.000 -0.099 0.000 1.055 72 A HN 0.277 nan 8.150 nan 0.000 0.492 73 P HA -0.174 nan 4.420 nan 0.000 0.211 73 P C -0.085 177.196 177.300 -0.032 0.000 1.181 73 P CA 1.302 64.378 63.100 -0.039 0.000 0.929 73 P CB -0.104 31.583 31.700 -0.022 0.000 0.789 74 R N 0.496 120.994 120.500 -0.004 0.000 3.072 74 R HA 0.044 4.378 4.340 -0.011 0.000 0.220 74 R C 0.973 177.276 176.300 0.006 0.000 1.627 74 R CA 0.429 56.548 56.100 0.033 0.000 1.079 74 R CB -1.174 29.144 30.300 0.030 0.000 1.217 74 R HN 0.313 nan 8.270 nan 0.000 0.615 75 S N -0.886 114.777 115.700 -0.061 0.000 2.556 75 S HA 0.034 4.498 4.470 -0.011 0.000 0.216 75 S C 0.057 174.563 174.600 -0.156 0.000 0.970 75 S CA -0.744 57.369 58.200 -0.145 0.000 0.912 75 S CB 0.166 63.211 63.200 -0.258 0.000 0.790 75 S HN 0.502 nan 8.310 nan 0.000 0.504 76 W N 2.088 123.437 121.300 0.082 0.000 2.388 76 W HA 0.541 5.195 4.660 -0.011 0.000 0.308 76 W C -0.561 176.092 176.519 0.224 0.000 1.263 76 W CA -0.904 56.532 57.345 0.152 0.000 1.286 76 W CB 0.570 30.108 29.460 0.131 0.000 1.294 76 W HN 0.118 nan 8.180 nan 0.000 0.493 77 L N 4.648 126.166 121.223 0.491 0.000 2.296 77 L HA 0.610 4.943 4.340 -0.011 0.000 0.286 77 L C 0.383 177.349 176.870 0.161 0.000 1.023 77 L CA -0.910 54.092 54.840 0.270 0.000 0.812 77 L CB 1.098 43.235 42.059 0.130 0.000 1.223 77 L HN 0.411 nan 8.230 nan 0.000 0.421 78 A N 4.207 126.969 122.820 -0.098 0.000 2.274 78 A HA 0.704 5.018 4.320 -0.011 0.000 0.309 78 A C -0.500 176.696 177.584 -0.647 0.000 1.226 78 A CA -0.418 51.103 52.037 -0.860 0.000 0.853 78 A CB 0.901 19.215 19.000 -1.145 0.000 1.146 78 A HN 0.433 nan 8.150 nan 0.000 0.518 79 V N 2.898 122.497 119.914 -0.525 0.000 2.444 79 V HA 0.490 4.603 4.120 -0.011 0.000 0.294 79 V C 0.077 176.100 176.094 -0.119 0.000 1.022 79 V CA -0.281 61.902 62.300 -0.194 0.000 0.850 79 V CB 1.806 33.575 31.823 -0.091 0.000 0.992 79 V HN 0.919 nan 8.190 nan 0.000 0.426 80 T N 4.434 119.036 114.554 0.080 0.000 2.797 80 T HA 0.640 4.984 4.350 -0.011 0.000 0.279 80 T C -0.730 173.851 174.700 -0.199 0.000 0.991 80 T CA -0.291 61.824 62.100 0.025 0.000 0.979 80 T CB 1.770 70.698 68.868 0.101 0.000 0.943 80 T HN 0.379 nan 8.240 nan 0.000 0.444 81 V N 2.902 122.691 119.914 -0.208 0.000 2.735 81 V HA 0.426 4.539 4.120 -0.011 0.000 0.310 81 V C -0.900 175.037 176.094 -0.261 0.000 1.061 81 V CA -0.885 61.272 62.300 -0.238 0.000 0.913 81 V CB 2.174 33.931 31.823 -0.111 0.000 1.005 81 V HN 0.862 nan 8.190 nan 0.000 0.428 82 D N 3.198 123.436 120.400 -0.270 0.000 2.396 82 D HA 0.118 4.752 4.640 -0.011 0.000 0.225 82 D C 1.401 177.735 176.300 0.056 0.000 1.121 82 D CA 0.390 54.394 54.000 0.007 0.000 0.853 82 D CB 1.882 42.689 40.800 0.012 0.000 1.043 82 D HN 0.815 nan 8.370 nan 0.000 0.500 83 T N 1.562 116.187 114.554 0.118 0.000 2.751 83 T HA -0.248 4.096 4.350 -0.011 0.000 0.268 83 T C 1.594 176.319 174.700 0.041 0.000 1.045 83 T CA 1.461 63.599 62.100 0.063 0.000 1.142 83 T CB 0.015 68.924 68.868 0.069 0.000 0.851 83 T HN 0.332 nan 8.240 nan 0.000 0.474 84 A N 1.958 124.814 122.820 0.059 0.000 1.844 84 A HA 0.171 4.485 4.320 -0.011 0.000 0.212 84 A C 2.773 180.368 177.584 0.019 0.000 1.221 84 A CA 1.591 53.652 52.037 0.039 0.000 0.607 84 A CB -0.916 18.115 19.000 0.050 0.000 0.878 84 A HN 0.722 nan 8.150 nan 0.000 0.451 85 S N -1.403 114.306 115.700 0.015 0.000 2.406 85 S HA 0.008 4.471 4.470 -0.011 0.000 0.228 85 S C 1.098 175.647 174.600 -0.086 0.000 1.020 85 S CA 1.379 59.557 58.200 -0.037 0.000 0.965 85 S CB -0.169 62.974 63.200 -0.095 0.000 0.798 85 S HN 1.694 nan 8.310 nan 0.000 0.488 86 S N -0.339 115.304 115.700 -0.095 0.000 3.391 86 S HA -0.133 4.330 4.470 -0.011 0.000 0.283 86 S C 0.163 174.670 174.600 -0.156 0.000 1.272 86 S CA 0.418 58.558 58.200 -0.100 0.000 0.912 86 S CB -2.279 60.881 63.200 -0.067 0.000 1.109 86 S HN 1.594 nan 8.310 nan 0.000 0.648 87 A N 0.533 123.202 122.820 -0.252 0.000 2.388 87 A HA 0.693 5.006 4.320 -0.011 0.000 0.257 87 A C 0.018 177.430 177.584 -0.287 0.000 1.095 87 A CA -0.045 51.799 52.037 -0.322 0.000 0.791 87 A CB 0.278 18.926 19.000 -0.586 0.000 1.029 87 A HN 0.606 nan 8.150 nan 0.000 0.489 88 I N 1.040 121.483 120.570 -0.213 0.000 2.693 88 I HA 0.542 4.705 4.170 -0.011 0.000 0.303 88 I C -0.575 175.452 176.117 -0.150 0.000 1.025 88 I CA -0.315 60.883 61.300 -0.170 0.000 1.086 88 I CB 2.345 40.288 38.000 -0.094 0.000 1.268 88 I HN 0.315 nan 8.210 nan 0.000 0.440 89 V N 5.419 125.253 119.914 -0.133 0.000 2.610 89 V HA 0.575 4.688 4.120 -0.011 0.000 0.298 89 V C -0.796 175.328 176.094 0.050 0.000 1.067 89 V CA -0.783 61.455 62.300 -0.103 0.000 0.894 89 V CB 1.838 33.514 31.823 -0.246 0.000 1.015 89 V HN 0.539 nan 8.190 nan 0.000 0.432 90 V N 2.178 122.135 119.914 0.073 0.000 2.735 90 V HA 1.057 5.171 4.120 -0.011 0.000 0.310 90 V C -0.263 175.906 176.094 0.125 0.000 1.061 90 V CA -0.163 62.230 62.300 0.155 0.000 0.913 90 V CB 2.290 34.147 31.823 0.057 0.000 1.005 90 V HN 1.071 nan 8.190 nan 0.000 0.428 91 T N 1.682 116.341 114.554 0.175 0.000 2.916 91 T HA 0.571 4.914 4.350 -0.011 0.000 0.298 91 T C -0.615 173.994 174.700 -0.152 0.000 1.031 91 T CA -0.685 61.441 62.100 0.043 0.000 0.993 91 T CB 1.686 70.634 68.868 0.134 0.000 1.045 91 T HN 0.912 nan 8.240 nan 0.000 0.454 92 Q N 2.080 121.758 119.800 -0.204 0.000 2.340 92 Q HA 0.367 4.700 4.340 -0.011 0.000 0.249 92 Q C -0.396 175.312 176.000 -0.487 0.000 0.957 92 Q CA -0.388 55.297 55.803 -0.196 0.000 0.882 92 Q CB 0.551 29.245 28.738 -0.073 0.000 1.235 92 Q HN 0.623 nan 8.270 nan 0.000 0.439 93 H N -0.395 118.799 119.070 0.207 0.000 2.996 93 H HA 0.166 4.715 4.556 -0.011 0.000 0.368 93 H C 0.493 175.949 175.328 0.213 0.000 1.185 93 H CA -0.310 55.861 56.048 0.205 0.000 1.160 93 H CB 1.986 31.909 29.762 0.268 0.000 1.820 93 H HN 0.868 nan 8.280 nan 0.000 0.547 94 G N 1.113 110.079 108.800 0.277 0.000 2.408 94 G HA2 -0.008 3.946 3.960 -0.011 0.000 0.215 94 G HA3 -0.008 3.946 3.960 -0.011 0.000 0.215 94 G C 0.284 175.377 174.900 0.322 0.000 1.156 94 G CA 0.214 45.439 45.100 0.208 0.000 0.793 94 G HN 0.370 nan 8.290 nan 0.000 0.535 95 R N -0.580 120.043 120.500 0.205 0.000 2.566 95 R HA 0.344 4.677 4.340 -0.011 0.000 0.271 95 R C -1.152 174.903 176.300 -0.409 0.000 1.071 95 R CA -0.793 55.300 56.100 -0.011 0.000 0.915 95 R CB 2.308 32.564 30.300 -0.074 0.000 1.228 95 R HN 0.078 nan 8.270 nan 0.000 0.449 96 V N 0.960 120.288 119.914 -0.977 0.000 2.425 96 V HA 0.340 4.453 4.120 -0.011 0.000 0.276 96 V C 0.148 175.690 176.094 -0.920 0.000 1.017 96 V CA 0.733 62.247 62.300 -1.310 0.000 1.062 96 V CB 0.191 30.855 31.823 -1.933 0.000 0.997 96 V HN 0.945 nan 8.190 nan 0.000 0.476 97 T N 1.676 115.771 114.554 -0.765 0.000 2.778 97 T HA 0.452 4.796 4.350 -0.011 0.000 0.293 97 T C 0.847 175.238 174.700 -0.515 0.000 1.144 97 T CA 0.123 61.898 62.100 -0.543 0.000 1.010 97 T CB 1.403 70.049 68.868 -0.372 0.000 1.325 97 T HN 0.468 nan 8.240 nan 0.000 0.515 98 S N -0.202 115.261 115.700 -0.395 0.000 2.368 98 S HA -0.071 4.392 4.470 -0.011 0.000 0.224 98 S C 2.019 176.395 174.600 -0.374 0.000 1.029 98 S CA 1.140 59.123 58.200 -0.362 0.000 0.988 98 S CB -0.507 62.548 63.200 -0.243 0.000 0.838 98 S HN 0.592 nan 8.310 nan 0.000 0.462 99 V N 1.594 121.323 119.914 -0.307 0.000 2.759 99 V HA -0.060 4.053 4.120 -0.011 0.000 0.256 99 V C 2.149 178.071 176.094 -0.287 0.000 1.080 99 V CA 1.364 63.500 62.300 -0.273 0.000 1.101 99 V CB -0.764 30.950 31.823 -0.182 0.000 0.698 99 V HN 0.464 nan 8.190 nan 0.000 0.477 100 A N -0.173 122.420 122.820 -0.379 0.000 1.832 100 A HA -0.152 4.162 4.320 -0.011 0.000 0.214 100 A C 2.440 179.798 177.584 -0.376 0.000 1.200 100 A CA 2.077 53.789 52.037 -0.542 0.000 0.610 100 A CB -1.197 17.321 19.000 -0.804 0.000 0.842 100 A HN 0.643 nan 8.150 nan 0.000 0.444 101 V N 0.500 120.181 119.914 -0.388 0.000 2.250 101 V HA -0.402 3.712 4.120 -0.011 0.000 0.250 101 V C 2.290 177.934 176.094 -0.750 0.000 1.060 101 V CA 3.022 64.966 62.300 -0.594 0.000 1.030 101 V CB -0.992 30.366 31.823 -0.774 0.000 0.643 101 V HN 0.738 nan 8.190 nan 0.000 0.445 102 Q N -1.091 118.225 119.800 -0.807 0.000 2.291 102 Q HA -0.249 4.085 4.340 -0.011 0.000 0.206 102 Q C 2.072 177.712 176.000 -0.600 0.000 0.976 102 Q CA 1.877 56.941 55.803 -1.233 0.000 0.875 102 Q CB -0.333 27.518 28.738 -1.479 0.000 0.927 102 Q HN 0.966 nan 8.270 nan 0.000 0.450 103 H N -0.252 118.623 119.070 -0.325 0.000 2.355 103 H HA -0.095 4.455 4.556 -0.010 0.000 0.303 103 H C 1.940 177.293 175.328 0.043 0.000 1.061 103 H CA 1.889 57.905 56.048 -0.054 0.000 1.368 103 H CB -0.109 29.680 29.762 0.045 0.000 1.412 103 H HN 0.324 nan 8.280 nan 0.000 0.523 104 H N -0.356 118.641 119.070 -0.122 0.000 2.251 104 H HA -0.204 4.345 4.556 -0.011 0.000 0.294 104 H C 1.759 177.081 175.328 -0.010 0.000 1.078 104 H CA 2.605 58.581 56.048 -0.120 0.000 1.246 104 H CB -0.547 29.127 29.762 -0.146 0.000 1.358 104 H HN 0.385 nan 8.280 nan 0.000 0.488 105 W N 0.758 122.065 121.300 0.012 0.000 2.302 105 W HA -0.218 4.439 4.660 -0.005 0.000 0.320 105 W C 2.950 179.518 176.519 0.082 0.000 1.241 105 W CA 1.663 59.062 57.345 0.089 0.000 1.264 105 W CB -1.503 28.125 29.460 0.281 0.000 1.154 105 W HN 0.474 nan 8.180 nan 0.000 0.483 106 A N 0.187 123.237 122.820 0.383 0.000 1.927 106 A HA -0.287 4.027 4.320 -0.011 0.000 0.220 106 A C 2.024 179.692 177.584 0.140 0.000 1.185 106 A CA 3.266 55.446 52.037 0.239 0.000 0.639 106 A CB -1.300 17.889 19.000 0.314 0.000 0.820 106 A HN 0.313 nan 8.150 nan 0.000 0.451 107 T N 0.308 114.862 114.554 -0.000 0.000 2.643 107 T HA -0.038 4.305 4.350 -0.011 0.000 0.264 107 T C 2.243 176.924 174.700 -0.031 0.000 1.045 107 T CA 1.894 63.953 62.100 -0.068 0.000 1.155 107 T CB -0.665 68.055 68.868 -0.246 0.000 0.863 107 T HN 0.675 nan 8.240 nan 0.000 0.420 108 A N 0.875 123.622 122.820 -0.123 0.000 2.024 108 A HA -0.054 4.260 4.320 -0.011 0.000 0.220 108 A C 2.269 179.926 177.584 0.121 0.000 1.164 108 A CA 1.217 53.176 52.037 -0.130 0.000 0.643 108 A CB -0.926 17.868 19.000 -0.344 0.000 0.806 108 A HN 0.581 nan 8.150 nan 0.000 0.451 109 I N -0.561 120.171 120.570 0.270 0.000 2.252 109 I HA -0.223 3.941 4.170 -0.011 0.000 0.245 109 I C 2.862 179.162 176.117 0.306 0.000 1.102 109 I CA 0.995 62.526 61.300 0.384 0.000 1.385 109 I CB -0.300 37.897 38.000 0.327 0.000 1.064 109 I HN 0.332 nan 8.210 nan 0.000 0.414 110 A N 0.413 123.374 122.820 0.235 0.000 2.015 110 A HA -0.112 4.201 4.320 -0.011 0.000 0.219 110 A C 2.356 180.073 177.584 0.221 0.000 1.163 110 A CA 1.781 53.945 52.037 0.212 0.000 0.646 110 A CB -0.663 18.436 19.000 0.165 0.000 0.806 110 A HN 0.391 nan 8.150 nan 0.000 0.448 111 V N -3.638 116.401 119.914 0.209 0.000 2.949 111 V HA 0.225 4.338 4.120 -0.011 0.000 0.245 111 V C 1.688 178.017 176.094 0.391 0.000 1.086 111 V CA 1.187 63.640 62.300 0.255 0.000 1.097 111 V CB -0.156 31.760 31.823 0.155 0.000 0.762 111 V HN 0.359 nan 8.190 nan 0.000 0.470 112 L N 0.779 122.193 121.223 0.318 0.000 2.642 112 L HA 0.711 5.045 4.340 -0.011 0.000 0.233 112 L C 1.137 178.219 176.870 0.353 0.000 1.077 112 L CA 0.635 55.683 54.840 0.347 0.000 0.879 112 L CB 0.287 42.476 42.059 0.217 0.000 1.151 112 L HN 0.645 nan 8.230 nan 0.000 0.495 113 G N 1.016 110.044 108.800 0.380 0.000 2.479 113 G HA2 -0.157 3.796 3.960 -0.011 0.000 0.686 113 G HA3 -0.157 3.796 3.960 -0.011 0.000 0.686 113 G C -0.843 174.189 174.900 0.220 0.000 1.295 113 G CA -0.877 44.383 45.100 0.266 0.000 0.922 113 G HN 0.073 nan 8.290 nan 0.000 0.582 114 R N 1.470 122.020 120.500 0.082 0.000 2.296 114 R HA 0.395 4.729 4.340 -0.011 0.000 0.323 114 R C -1.813 174.307 176.300 -0.300 0.000 1.067 114 R CA -0.981 55.092 56.100 -0.044 0.000 0.946 114 R CB 0.513 30.823 30.300 0.016 0.000 0.991 114 R HN 0.438 nan 8.270 nan 0.000 0.448 115 P HA 0.133 nan 4.420 nan 0.000 0.286 115 P C -0.417 176.539 177.300 -0.574 0.000 1.261 115 P CA -0.564 61.957 63.100 -0.964 0.000 0.821 115 P CB 1.499 31.841 31.700 -2.264 0.000 1.013 116 K N 0.846 120.995 120.400 -0.419 0.000 2.211 116 K HA 0.114 4.427 4.320 -0.011 0.000 0.203 116 K C 0.716 177.160 176.600 -0.259 0.000 1.050 116 K CA 0.851 56.977 56.287 -0.268 0.000 0.945 116 K CB -0.092 32.295 32.500 -0.188 0.000 0.732 116 K HN 0.693 nan 8.250 nan 0.000 0.451 117 A N 0.406 123.032 122.820 -0.322 0.000 2.594 117 A HA 0.615 4.929 4.320 -0.011 0.000 0.296 117 A C -1.228 176.206 177.584 -0.251 0.000 1.061 117 A CA -0.750 51.142 52.037 -0.243 0.000 0.689 117 A CB 1.110 20.030 19.000 -0.133 0.000 1.280 117 A HN 0.054 nan 8.150 nan 0.000 0.406 118 I N 0.904 121.345 120.570 -0.214 0.000 2.569 118 I HA 0.453 4.616 4.170 -0.011 0.000 0.296 118 I C -0.438 175.682 176.117 0.005 0.000 1.028 118 I CA -0.640 60.579 61.300 -0.134 0.000 1.082 118 I CB 2.473 40.250 38.000 -0.373 0.000 1.264 118 I HN 0.570 nan 8.210 nan 0.000 0.429 119 K N 4.623 125.055 120.400 0.054 0.000 2.483 119 K HA 0.504 4.817 4.320 -0.011 0.000 0.256 119 K C -0.683 175.933 176.600 0.028 0.000 0.961 119 K CA -0.600 55.732 56.287 0.075 0.000 0.873 119 K CB 2.061 34.585 32.500 0.041 0.000 1.107 119 K HN 0.758 nan 8.250 nan 0.000 0.432 120 T N -1.468 113.088 114.554 0.004 0.000 2.910 120 T HA 0.337 4.681 4.350 -0.011 0.000 0.287 120 T C 0.034 174.681 174.700 -0.087 0.000 1.050 120 T CA -1.005 60.974 62.100 -0.201 0.000 1.011 120 T CB 1.282 69.636 68.868 -0.857 0.000 1.195 120 T HN 0.517 nan 8.240 nan 0.000 0.540 121 D N -0.312 120.068 120.400 -0.034 0.000 2.356 121 D HA 0.053 4.686 4.640 -0.011 0.000 0.258 121 D C 0.780 177.179 176.300 0.166 0.000 1.279 121 D CA -0.691 53.359 54.000 0.083 0.000 1.016 121 D CB -0.061 40.812 40.800 0.121 0.000 1.107 121 D HN 0.820 nan 8.370 nan 0.000 0.544 122 N N -1.479 117.304 118.700 0.139 0.000 2.362 122 N HA 0.078 4.812 4.740 -0.011 0.000 0.211 122 N C 0.642 176.246 175.510 0.156 0.000 1.170 122 N CA -0.678 52.452 53.050 0.133 0.000 0.828 122 N CB -0.174 38.350 38.487 0.062 0.000 1.034 122 N HN 0.441 nan 8.380 nan 0.000 0.475 123 G N 0.304 109.253 108.800 0.249 0.000 2.474 123 G HA2 -0.101 3.853 3.960 -0.011 0.000 0.233 123 G HA3 -0.101 3.853 3.960 -0.011 0.000 0.233 123 G C 0.722 175.622 174.900 -0.001 0.000 1.278 123 G CA -0.407 44.751 45.100 0.097 0.000 0.861 123 G HN 0.230 nan 8.290 nan 0.000 0.567 124 S N -0.000 115.630 115.700 -0.117 0.000 2.400 124 S HA -0.225 4.239 4.470 -0.011 0.000 0.232 124 S C 2.510 176.987 174.600 -0.206 0.000 1.025 124 S CA 1.869 59.991 58.200 -0.129 0.000 0.993 124 S CB -0.659 62.450 63.200 -0.152 0.000 0.808 124 S HN 0.933 nan 8.310 nan 0.000 0.478 125 C N -0.128 118.916 119.300 -0.427 0.000 2.419 125 C HA 0.124 4.577 4.460 -0.011 0.000 0.283 125 C C 1.934 176.600 174.990 -0.541 0.000 1.373 125 C CA -0.013 58.635 59.018 -0.616 0.000 1.781 125 C CB -2.148 25.005 27.740 -0.978 0.000 1.886 125 C HN 0.559 nan 8.230 nan 0.000 0.520 126 F N 1.478 121.447 119.950 0.033 0.000 2.500 126 F HA 0.137 4.659 4.527 -0.009 0.000 0.285 126 F C 2.541 178.501 175.800 0.268 0.000 1.088 126 F CA 1.131 59.260 58.000 0.216 0.000 1.432 126 F CB -1.262 37.952 39.000 0.357 0.000 1.131 126 F HN 0.036 nan 8.300 nan 0.000 0.582 127 T N -0.220 114.506 114.554 0.288 0.000 2.995 127 T HA -0.068 4.276 4.350 -0.011 0.000 0.269 127 T C 1.277 176.051 174.700 0.124 0.000 1.091 127 T CA 0.718 62.924 62.100 0.177 0.000 1.128 127 T CB -0.694 68.231 68.868 0.096 0.000 0.891 127 T HN 0.274 nan 8.240 nan 0.000 0.492 128 S N 1.547 117.292 115.700 0.074 0.000 2.555 128 S HA -0.039 4.425 4.470 -0.011 0.000 0.264 128 S C 1.399 176.047 174.600 0.080 0.000 1.378 128 S CA -0.247 57.975 58.200 0.036 0.000 0.996 128 S CB 0.622 63.805 63.200 -0.028 0.000 0.869 128 S HN 0.051 nan 8.310 nan 0.000 0.546 129 K N 1.358 121.792 120.400 0.056 0.000 1.980 129 K HA -0.057 4.257 4.320 -0.011 0.000 0.208 129 K C 2.837 179.503 176.600 0.110 0.000 1.043 129 K CA 1.677 58.011 56.287 0.078 0.000 0.938 129 K CB -1.464 31.068 32.500 0.053 0.000 0.724 129 K HN 0.885 nan 8.250 nan 0.000 0.438 130 S N 0.955 116.705 115.700 0.084 0.000 2.377 130 S HA -0.214 4.249 4.470 -0.011 0.000 0.224 130 S C 2.208 176.918 174.600 0.185 0.000 1.042 130 S CA 2.402 60.668 58.200 0.110 0.000 1.086 130 S CB -1.403 61.816 63.200 0.031 0.000 0.995 130 S HN 0.280 nan 8.310 nan 0.000 0.428 131 T N 1.853 116.487 114.554 0.132 0.000 2.685 131 T HA -0.156 4.188 4.350 -0.011 0.000 0.268 131 T C 1.970 176.908 174.700 0.397 0.000 1.034 131 T CA 1.969 64.209 62.100 0.233 0.000 1.149 131 T CB -0.397 68.581 68.868 0.184 0.000 0.860 131 T HN 0.363 nan 8.240 nan 0.000 0.449 132 R N 1.046 121.737 120.500 0.319 0.000 2.090 132 R HA 0.024 4.358 4.340 -0.011 0.000 0.228 132 R C 2.302 178.768 176.300 0.276 0.000 1.110 132 R CA 1.389 57.677 56.100 0.315 0.000 0.973 132 R CB -0.345 30.102 30.300 0.245 0.000 0.869 132 R HN 0.514 nan 8.270 nan 0.000 0.440 133 E N -1.491 118.862 120.200 0.255 0.000 2.110 133 E HA -0.219 4.124 4.350 -0.011 0.000 0.193 133 E C 1.397 178.176 176.600 0.298 0.000 0.988 133 E CA 1.197 57.734 56.400 0.228 0.000 0.804 133 E CB -0.247 29.576 29.700 0.203 0.000 0.745 133 E HN 0.348 nan 8.360 nan 0.000 0.458 134 W N 1.312 122.711 121.300 0.166 0.000 2.322 134 W HA -0.193 4.461 4.660 -0.010 0.000 0.326 134 W C 1.934 178.573 176.519 0.200 0.000 1.224 134 W CA 1.520 58.980 57.345 0.191 0.000 1.257 134 W CB -0.650 28.904 29.460 0.156 0.000 1.174 134 W HN -0.032 nan 8.180 nan 0.000 0.460 135 L N 0.413 121.882 121.223 0.409 0.000 2.089 135 L HA -0.303 4.030 4.340 -0.011 0.000 0.213 135 L C 2.507 179.437 176.870 0.101 0.000 1.079 135 L CA 1.710 56.644 54.840 0.157 0.000 0.758 135 L CB -1.314 40.824 42.059 0.132 0.000 0.891 135 L HN 0.160 nan 8.230 nan 0.000 0.433 136 A N -0.600 122.305 122.820 0.143 0.000 2.066 136 A HA -0.115 4.198 4.320 -0.011 0.000 0.218 136 A C 2.331 179.961 177.584 0.078 0.000 1.157 136 A CA 0.917 53.013 52.037 0.098 0.000 0.670 136 A CB -0.351 18.712 19.000 0.106 0.000 0.804 136 A HN 0.318 nan 8.150 nan 0.000 0.453 137 R N -2.360 118.208 120.500 0.113 0.000 2.276 137 R HA -0.077 4.256 4.340 -0.011 0.000 0.203 137 R C 0.631 176.931 176.300 0.000 0.000 1.017 137 R CA 0.779 56.920 56.100 0.068 0.000 1.010 137 R CB -0.062 30.305 30.300 0.113 0.000 0.900 137 R HN 0.720 nan 8.270 nan 0.000 0.469 138 W N -0.902 120.245 121.300 -0.256 0.000 3.008 138 W HA 0.330 4.981 4.660 -0.014 0.000 0.355 138 W C 0.937 177.335 176.519 -0.202 0.000 1.095 138 W CA 0.235 57.414 57.345 -0.276 0.000 1.738 138 W CB 0.573 29.779 29.460 -0.423 0.000 1.091 138 W HN 0.123 nan 8.180 nan 0.000 0.574 139 G N 1.458 110.274 108.800 0.026 0.000 2.176 139 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.252 139 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.252 139 G C -0.051 174.821 174.900 -0.047 0.000 1.024 139 G CA -0.075 45.012 45.100 -0.023 0.000 0.755 139 G HN 0.216 nan 8.290 nan 0.000 0.507 140 I N 1.132 121.671 120.570 -0.052 0.000 2.307 140 I HA 0.556 4.720 4.170 -0.011 0.000 0.289 140 I C 1.010 177.066 176.117 -0.102 0.000 1.021 140 I CA -0.543 60.675 61.300 -0.137 0.000 1.224 140 I CB 1.372 39.228 38.000 -0.240 0.000 1.376 140 I HN 0.279 nan 8.210 nan 0.000 0.470 141 A N 6.384 129.148 122.820 -0.093 0.000 2.498 141 A HA 0.160 4.474 4.320 -0.011 0.000 0.239 141 A C -0.374 177.216 177.584 0.011 0.000 1.068 141 A CA 0.238 52.258 52.037 -0.029 0.000 0.766 141 A CB 0.031 19.007 19.000 -0.041 0.000 1.003 141 A HN 0.874 nan 8.150 nan 0.000 0.497 142 H N 0.208 119.251 119.070 -0.045 0.000 2.621 142 H HA 0.625 5.174 4.556 -0.012 0.000 0.360 142 H C -1.102 174.220 175.328 -0.009 0.000 1.163 142 H CA -0.560 55.473 56.048 -0.026 0.000 1.194 142 H CB 1.637 31.425 29.762 0.042 0.000 1.649 142 H HN 0.556 nan 8.280 nan 0.000 0.532 143 T N 2.667 117.300 114.554 0.132 0.000 3.187 143 T HA 0.041 4.385 4.350 -0.011 0.000 0.328 143 T C -0.650 173.993 174.700 -0.095 0.000 0.951 143 T CA -0.786 61.291 62.100 -0.038 0.000 1.049 143 T CB 0.520 69.396 68.868 0.012 0.000 1.015 143 T HN 0.700 nan 8.240 nan 0.000 0.461 144 T N 1.092 115.526 114.554 -0.200 0.000 3.185 144 T HA 0.484 4.828 4.350 -0.011 0.000 0.287 144 T C 0.912 175.585 174.700 -0.045 0.000 1.051 144 T CA -0.709 61.317 62.100 -0.123 0.000 1.051 144 T CB 0.123 68.916 68.868 -0.126 0.000 1.034 144 T HN 0.554 nan 8.240 nan 0.000 0.685 145 G N 3.529 112.318 108.800 -0.019 0.000 2.420 145 G HA2 0.538 4.491 3.960 -0.011 0.000 0.284 145 G HA3 0.538 4.491 3.960 -0.011 0.000 0.284 145 G C 0.381 175.286 174.900 0.009 0.000 1.177 145 G CA -1.363 43.734 45.100 -0.004 0.000 0.841 145 G HN 1.083 nan 8.290 nan 0.000 0.527 146 I N 0.653 121.229 120.570 0.010 0.000 2.880 146 I HA 0.123 4.287 4.170 -0.011 0.000 0.296 146 I C -1.719 174.412 176.117 0.023 0.000 1.220 146 I CA -1.218 60.092 61.300 0.017 0.000 1.435 146 I CB 0.722 38.730 38.000 0.013 0.000 1.339 146 I HN 0.205 nan 8.210 nan 0.000 0.583 147 P HA -0.098 nan 4.420 nan 0.000 0.227 147 P C 1.216 178.535 177.300 0.032 0.000 1.145 147 P CA 1.422 64.545 63.100 0.038 0.000 0.769 147 P CB 0.062 31.788 31.700 0.043 0.000 0.769 148 G N -1.187 107.627 108.800 0.024 0.000 2.658 148 G HA2 -0.107 3.847 3.960 -0.011 0.000 0.217 148 G HA3 -0.107 3.847 3.960 -0.011 0.000 0.217 148 G C 1.460 176.372 174.900 0.019 0.000 1.319 148 G CA 0.682 45.794 45.100 0.021 0.000 0.885 148 G HN 0.180 nan 8.290 nan 0.000 0.553 149 N N -1.135 117.574 118.700 0.016 0.000 2.979 149 N HA -0.025 4.709 4.740 -0.011 0.000 0.247 149 N C 0.726 176.244 175.510 0.012 0.000 1.012 149 N CA 0.987 54.045 53.050 0.014 0.000 1.061 149 N CB 0.364 38.857 38.487 0.011 0.000 1.677 149 N HN 0.187 nan 8.380 nan 0.000 0.558 150 S N 1.528 117.233 115.700 0.010 0.000 3.292 150 S HA -0.258 4.206 4.470 -0.011 0.000 0.360 150 S C -0.062 174.542 174.600 0.006 0.000 0.930 150 S CA 1.692 59.896 58.200 0.007 0.000 1.317 150 S CB -1.492 61.712 63.200 0.006 0.000 0.920 150 S HN 0.504 nan 8.310 nan 0.000 0.540 151 Q N -1.455 118.349 119.800 0.006 0.000 2.411 151 Q HA -0.128 4.206 4.340 -0.011 0.000 0.176 151 Q C 0.572 176.577 176.000 0.008 0.000 0.587 151 Q CA 1.053 56.860 55.803 0.006 0.000 1.335 151 Q CB -1.854 26.887 28.738 0.004 0.000 1.086 151 Q HN 2.400 nan 8.270 nan 0.000 1.017 152 G N 0.457 109.263 108.800 0.010 0.000 3.322 152 G HA2 -0.120 3.833 3.960 -0.011 0.000 0.686 152 G HA3 -0.120 3.833 3.960 -0.011 0.000 0.686 152 G C -0.375 174.534 174.900 0.014 0.000 1.015 152 G CA 0.012 45.119 45.100 0.011 0.000 0.826 152 G HN 0.135 nan 8.290 nan 0.000 0.538 153 Q N 0.358 120.167 119.800 0.016 0.000 2.023 153 Q HA 0.443 4.776 4.340 -0.011 0.000 0.211 153 Q C 1.567 177.578 176.000 0.019 0.000 0.787 153 Q CA 0.303 56.117 55.803 0.019 0.000 1.035 153 Q CB 1.240 29.991 28.738 0.021 0.000 1.221 153 Q HN 1.224 nan 8.270 nan 0.000 0.443 154 A N 0.272 123.102 122.820 0.016 0.000 2.337 154 A HA 0.092 4.405 4.320 -0.011 0.000 0.227 154 A C 1.606 179.196 177.584 0.010 0.000 1.259 154 A CA 0.061 52.107 52.037 0.014 0.000 0.870 154 A CB -0.148 18.860 19.000 0.013 0.000 0.927 154 A HN 0.373 nan 8.150 nan 0.000 0.497 155 M N -1.069 118.536 119.600 0.009 0.000 2.236 155 M HA -0.019 4.454 4.480 -0.011 0.000 0.266 155 M C 1.878 178.176 176.300 -0.003 0.000 1.070 155 M CA 1.653 56.955 55.300 0.002 0.000 1.137 155 M CB -0.035 32.568 32.600 0.005 0.000 1.378 155 M HN 0.229 nan 8.290 nan 0.000 0.426 156 V N -0.008 119.907 119.914 0.001 0.000 2.323 156 V HA -0.219 3.894 4.120 -0.011 0.000 0.244 156 V C 1.987 178.083 176.094 0.003 0.000 1.041 156 V CA 2.472 64.770 62.300 -0.003 0.000 1.025 156 V CB -0.408 31.417 31.823 0.003 0.000 0.656 156 V HN 0.665 nan 8.190 nan 0.000 0.451 157 E N 0.463 120.671 120.200 0.013 0.000 2.209 157 E HA -0.269 4.075 4.350 -0.011 0.000 0.196 157 E C 2.327 178.934 176.600 0.011 0.000 0.993 157 E CA 1.739 58.151 56.400 0.019 0.000 0.819 157 E CB -0.380 29.334 29.700 0.025 0.000 0.745 157 E HN 0.623 nan 8.360 nan 0.000 0.477 158 R N -0.756 119.746 120.500 0.004 0.000 2.200 158 R HA 0.077 4.411 4.340 -0.011 0.000 0.208 158 R C 1.957 178.253 176.300 -0.006 0.000 1.033 158 R CA 0.880 56.980 56.100 -0.001 0.000 1.000 158 R CB -0.090 30.208 30.300 -0.004 0.000 0.906 158 R HN 0.223 nan 8.270 nan 0.000 0.462 159 A N 1.241 124.054 122.820 -0.011 0.000 1.873 159 A HA -0.156 4.157 4.320 -0.011 0.000 0.215 159 A C 1.654 179.233 177.584 -0.009 0.000 1.186 159 A CA 1.532 53.557 52.037 -0.019 0.000 0.616 159 A CB -0.519 18.462 19.000 -0.032 0.000 0.823 159 A HN 0.381 nan 8.150 nan 0.000 0.442 160 N N -0.182 118.518 118.700 0.001 0.000 2.069 160 N HA -0.131 4.602 4.740 -0.011 0.000 0.191 160 N C 1.863 177.379 175.510 0.011 0.000 1.031 160 N CA 1.566 54.623 53.050 0.012 0.000 0.852 160 N CB -0.318 38.185 38.487 0.027 0.000 1.018 160 N HN 0.473 nan 8.380 nan 0.000 0.423 161 R N 0.327 120.832 120.500 0.009 0.000 2.070 161 R HA -0.033 4.301 4.340 -0.011 0.000 0.233 161 R C 2.197 178.499 176.300 0.003 0.000 1.137 161 R CA 0.921 57.025 56.100 0.007 0.000 0.945 161 R CB -0.714 29.590 30.300 0.006 0.000 0.845 161 R HN 0.241 nan 8.270 nan 0.000 0.430 162 L N 0.742 121.964 121.223 -0.002 0.000 2.042 162 L HA -0.219 4.115 4.340 -0.011 0.000 0.210 162 L C 2.536 179.405 176.870 -0.003 0.000 1.076 162 L CA 0.862 55.699 54.840 -0.006 0.000 0.749 162 L CB -0.341 41.711 42.059 -0.013 0.000 0.893 162 L HN 0.285 nan 8.230 nan 0.000 0.432 163 L N 0.240 121.462 121.223 -0.001 0.000 1.961 163 L HA -0.260 4.073 4.340 -0.011 0.000 0.210 163 L C 2.521 179.397 176.870 0.009 0.000 1.072 163 L CA 2.016 56.858 54.840 0.004 0.000 0.749 163 L CB -0.704 41.358 42.059 0.005 0.000 0.889 163 L HN 0.273 nan 8.230 nan 0.000 0.432 164 K N -0.579 119.827 120.400 0.010 0.000 2.097 164 K HA -0.219 4.095 4.320 -0.011 0.000 0.206 164 K C 1.788 178.393 176.600 0.008 0.000 1.049 164 K CA 1.562 57.855 56.287 0.010 0.000 0.933 164 K CB -0.187 32.318 32.500 0.009 0.000 0.717 164 K HN 0.330 nan 8.250 nan 0.000 0.442 165 D N 0.721 121.124 120.400 0.006 0.000 2.144 165 D HA -0.149 4.484 4.640 -0.011 0.000 0.199 165 D C 1.942 178.245 176.300 0.005 0.000 0.984 165 D CA 0.977 54.980 54.000 0.004 0.000 0.834 165 D CB 0.165 40.966 40.800 0.002 0.000 0.955 165 D HN -0.063 nan 8.370 nan 0.000 0.465 166 R N 0.342 120.846 120.500 0.005 0.000 2.092 166 R HA 0.030 4.364 4.340 -0.011 0.000 0.231 166 R C 2.408 178.717 176.300 0.014 0.000 1.119 166 R CA 0.392 56.496 56.100 0.007 0.000 0.970 166 R CB -0.689 29.614 30.300 0.006 0.000 0.864 166 R HN 0.370 nan 8.270 nan 0.000 0.440 167 I N 0.016 120.596 120.570 0.017 0.000 2.493 167 I HA -0.224 3.939 4.170 -0.011 0.000 0.254 167 I C 2.642 178.775 176.117 0.026 0.000 1.160 167 I CA 0.755 62.071 61.300 0.026 0.000 1.445 167 I CB -0.273 37.742 38.000 0.026 0.000 1.086 167 I HN 0.148 nan 8.210 nan 0.000 0.433 168 R N 1.289 121.800 120.500 0.017 0.000 2.062 168 R HA -0.142 4.192 4.340 -0.011 0.000 0.231 168 R C 2.384 178.689 176.300 0.009 0.000 1.136 168 R CA 2.157 58.266 56.100 0.015 0.000 0.948 168 R CB -0.211 30.094 30.300 0.009 0.000 0.845 168 R HN 0.316 nan 8.270 nan 0.000 0.430 169 V N -0.532 119.384 119.914 0.002 0.000 2.358 169 V HA -0.175 3.939 4.120 -0.011 0.000 0.246 169 V C 2.430 178.515 176.094 -0.016 0.000 1.047 169 V CA 1.525 63.820 62.300 -0.008 0.000 1.035 169 V CB -0.874 30.945 31.823 -0.007 0.000 0.658 169 V HN 0.270 nan 8.190 nan 0.000 0.452 170 L N 0.110 121.330 121.223 -0.005 0.000 2.191 170 L HA -0.068 4.266 4.340 -0.011 0.000 0.212 170 L C 2.786 179.638 176.870 -0.029 0.000 1.103 170 L CA 1.351 56.185 54.840 -0.010 0.000 0.769 170 L CB -0.557 41.512 42.059 0.017 0.000 0.908 170 L HN 0.471 nan 8.230 nan 0.000 0.438 171 A N -0.006 122.816 122.820 0.003 0.000 1.832 171 A HA -0.176 4.137 4.320 -0.011 0.000 0.214 171 A C 2.001 179.547 177.584 -0.063 0.000 1.204 171 A CA 1.170 53.228 52.037 0.034 0.000 0.606 171 A CB -0.454 18.605 19.000 0.097 0.000 0.849 171 A HN 0.400 nan 8.150 nan 0.000 0.445 172 E N -0.177 120.004 120.200 -0.032 0.000 2.409 172 E HA -0.056 4.288 4.350 -0.011 0.000 0.198 172 E C 1.825 178.363 176.600 -0.103 0.000 1.024 172 E CA 0.411 56.780 56.400 -0.052 0.000 0.861 172 E CB -0.266 29.422 29.700 -0.019 0.000 0.788 172 E HN 0.626 nan 8.360 nan 0.000 0.521 173 G N 1.376 110.106 108.800 -0.116 0.000 2.402 173 G HA2 -0.208 3.746 3.960 -0.011 0.000 0.216 173 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.216 173 G C 1.195 175.980 174.900 -0.192 0.000 1.162 173 G CA 0.515 45.544 45.100 -0.119 0.000 0.777 173 G HN 0.123 nan 8.290 nan 0.000 0.539 174 D N 0.154 120.350 120.400 -0.340 0.000 2.325 174 D HA 0.243 4.877 4.640 -0.011 0.000 0.225 174 D C 1.910 177.818 176.300 -0.653 0.000 1.096 174 D CA 0.760 54.443 54.000 -0.529 0.000 0.844 174 D CB 0.336 40.671 40.800 -0.775 0.000 0.925 174 D HN 0.369 nan 8.370 nan 0.000 0.513 175 G N 1.018 109.594 108.800 -0.373 0.000 2.299 175 G HA2 -0.293 3.660 3.960 -0.011 0.000 0.237 175 G HA3 -0.293 3.660 3.960 -0.011 0.000 0.237 175 G C 0.315 175.219 174.900 0.007 0.000 1.027 175 G CA -0.393 44.603 45.100 -0.172 0.000 0.619 175 G HN 0.231 nan 8.290 nan 0.000 0.513 176 F N 3.035 122.982 119.950 -0.005 0.000 2.616 176 F HA 0.321 4.841 4.527 -0.011 0.000 0.331 176 F C 2.025 177.820 175.800 -0.008 0.000 1.309 176 F CA -0.430 57.566 58.000 -0.007 0.000 1.068 176 F CB -0.510 38.486 39.000 -0.007 0.000 1.464 176 F HN 0.040 nan 8.300 nan 0.000 0.667 177 M N -0.141 119.550 119.600 0.151 0.000 2.700 177 M HA -0.083 4.390 4.480 -0.011 0.000 0.249 177 M C 1.466 177.806 176.300 0.066 0.000 1.082 177 M CA 1.026 56.372 55.300 0.078 0.000 1.077 177 M CB -0.766 31.864 32.600 0.050 0.000 1.477 177 M HN 0.336 nan 8.290 nan 0.000 0.529 178 K N 0.034 120.483 120.400 0.082 0.000 2.367 178 K HA 0.340 4.654 4.320 -0.011 0.000 0.314 178 K C -0.114 176.504 176.600 0.029 0.000 0.977 178 K CA -0.414 55.897 56.287 0.039 0.000 0.829 178 K CB 0.285 32.794 32.500 0.014 0.000 3.516 178 K HN -0.060 nan 8.250 nan 0.000 1.221 179 R N 1.900 122.392 120.500 -0.013 0.000 2.543 179 R HA 0.225 4.558 4.340 -0.011 0.000 0.277 179 R C -0.268 175.973 176.300 -0.098 0.000 1.074 179 R CA -0.017 56.054 56.100 -0.048 0.000 1.076 179 R CB -0.303 29.957 30.300 -0.067 0.000 0.993 179 R HN 0.417 nan 8.270 nan 0.000 0.459 180 I N 6.708 127.216 120.570 -0.104 0.000 2.331 180 I HA 0.211 4.375 4.170 -0.011 0.000 0.292 180 I C -1.850 174.107 176.117 -0.267 0.000 0.998 180 I CA -2.355 58.824 61.300 -0.201 0.000 1.267 180 I CB 1.605 39.590 38.000 -0.026 0.000 1.386 180 I HN 0.345 nan 8.210 nan 0.000 0.476 181 P HA -0.098 nan 4.420 nan 0.000 0.259 181 P C 0.874 178.068 177.300 -0.176 0.000 1.163 181 P CA 0.508 63.409 63.100 -0.332 0.000 0.760 181 P CB 0.486 31.914 31.700 -0.453 0.000 0.762 182 T N 1.556 116.039 114.554 -0.117 0.000 2.822 182 T HA -0.143 4.200 4.350 -0.011 0.000 0.270 182 T C 1.657 176.329 174.700 -0.047 0.000 1.064 182 T CA 2.115 64.174 62.100 -0.069 0.000 1.131 182 T CB -0.190 68.647 68.868 -0.053 0.000 0.858 182 T HN 0.343 nan 8.240 nan 0.000 0.483 183 S N 1.095 116.764 115.700 -0.052 0.000 2.336 183 S HA 0.010 4.474 4.470 -0.011 0.000 0.214 183 S C 1.378 175.978 174.600 0.000 0.000 1.032 183 S CA 0.788 58.975 58.200 -0.022 0.000 1.001 183 S CB -0.102 63.087 63.200 -0.020 0.000 0.953 183 S HN 0.384 nan 8.310 nan 0.000 0.430 184 K N 2.282 122.690 120.400 0.013 0.000 3.165 184 K HA 0.198 4.512 4.320 -0.011 0.000 0.270 184 K C 0.996 177.637 176.600 0.068 0.000 1.111 184 K CA 0.126 56.455 56.287 0.070 0.000 1.216 184 K CB -0.127 32.473 32.500 0.168 0.000 1.229 184 K HN 0.473 nan 8.250 nan 0.000 0.435 185 Q N 0.017 119.833 119.800 0.027 0.000 2.263 185 Q HA 0.027 4.360 4.340 -0.011 0.000 0.196 185 Q C 1.923 177.943 176.000 0.032 0.000 0.965 185 Q CA 1.008 56.826 55.803 0.024 0.000 0.851 185 Q CB -0.013 28.722 28.738 -0.005 0.000 0.948 185 Q HN 0.412 nan 8.270 nan 0.000 0.516 186 G N 1.024 109.839 108.800 0.024 0.000 2.491 186 G HA2 -0.378 3.575 3.960 -0.011 0.000 0.218 186 G HA3 -0.378 3.575 3.960 -0.011 0.000 0.218 186 G C 1.202 176.123 174.900 0.034 0.000 1.180 186 G CA 1.144 46.259 45.100 0.026 0.000 0.774 186 G HN 0.538 nan 8.290 nan 0.000 0.562 187 E N -0.155 120.067 120.200 0.037 0.000 2.097 187 E HA -0.147 4.197 4.350 -0.011 0.000 0.196 187 E C 2.421 179.050 176.600 0.049 0.000 1.000 187 E CA 1.037 57.459 56.400 0.038 0.000 0.804 187 E CB -0.223 29.500 29.700 0.039 0.000 0.740 187 E HN 0.469 nan 8.360 nan 0.000 0.454 188 L N 0.299 121.561 121.223 0.064 0.000 2.027 188 L HA -0.141 4.193 4.340 -0.011 0.000 0.206 188 L C 2.545 179.451 176.870 0.060 0.000 1.074 188 L CA 0.757 55.639 54.840 0.070 0.000 0.745 188 L CB -0.204 41.915 42.059 0.099 0.000 0.898 188 L HN 0.262 nan 8.230 nan 0.000 0.433 189 L N 0.220 121.474 121.223 0.052 0.000 1.989 189 L HA -0.208 4.125 4.340 -0.011 0.000 0.211 189 L C 2.622 179.524 176.870 0.052 0.000 1.071 189 L CA 2.164 57.031 54.840 0.045 0.000 0.749 189 L CB -0.791 41.288 42.059 0.034 0.000 0.890 189 L HN 0.279 nan 8.230 nan 0.000 0.431 190 A N -0.829 122.022 122.820 0.051 0.000 1.948 190 A HA -0.312 4.002 4.320 -0.011 0.000 0.220 190 A C 2.463 180.099 177.584 0.088 0.000 1.177 190 A CA 2.186 54.259 52.037 0.059 0.000 0.636 190 A CB -0.692 18.333 19.000 0.041 0.000 0.815 190 A HN 0.519 nan 8.150 nan 0.000 0.449 191 K N -0.572 119.877 120.400 0.083 0.000 2.148 191 K HA -0.025 4.289 4.320 -0.011 0.000 0.204 191 K C 2.079 178.762 176.600 0.138 0.000 1.050 191 K CA 0.980 57.339 56.287 0.120 0.000 0.942 191 K CB -0.259 32.293 32.500 0.087 0.000 0.724 191 K HN 0.418 nan 8.250 nan 0.000 0.446 192 A N 0.885 123.759 122.820 0.089 0.000 1.930 192 A HA -0.123 4.191 4.320 -0.011 0.000 0.217 192 A C 2.066 179.690 177.584 0.067 0.000 1.175 192 A CA 1.099 53.174 52.037 0.064 0.000 0.627 192 A CB -0.306 18.721 19.000 0.044 0.000 0.815 192 A HN 0.225 nan 8.150 nan 0.000 0.443 193 M N -1.747 117.907 119.600 0.089 0.000 2.086 193 M HA -0.144 4.329 4.480 -0.011 0.000 0.261 193 M C 2.268 178.665 176.300 0.162 0.000 1.067 193 M CA 1.672 57.031 55.300 0.099 0.000 1.116 193 M CB -1.097 31.565 32.600 0.104 0.000 1.348 193 M HN 0.650 nan 8.290 nan 0.000 0.407 194 Y N 1.141 121.491 120.300 0.083 0.000 2.274 194 Y HA -0.135 4.408 4.550 -0.011 0.000 0.290 194 Y C 2.244 178.226 175.900 0.136 0.000 1.145 194 Y CA 1.607 59.769 58.100 0.102 0.000 1.203 194 Y CB -0.392 38.038 38.460 -0.050 0.000 0.984 194 Y HN 0.175 nan 8.280 nan 0.000 0.533 195 A N -0.359 122.359 122.820 -0.171 0.000 1.975 195 A HA 0.033 4.347 4.320 -0.011 0.000 0.215 195 A C 2.087 179.589 177.584 -0.137 0.000 1.170 195 A CA 0.887 52.775 52.037 -0.249 0.000 0.656 195 A CB -0.673 18.269 19.000 -0.098 0.000 0.821 195 A HN 0.432 nan 8.150 nan 0.000 0.449 196 L N -0.029 121.159 121.223 -0.058 0.000 2.291 196 L HA -0.041 4.292 4.340 -0.011 0.000 0.214 196 L C 1.219 178.058 176.870 -0.052 0.000 1.120 196 L CA 1.268 56.082 54.840 -0.043 0.000 0.799 196 L CB -0.716 41.330 42.059 -0.021 0.000 0.925 196 L HN 0.459 nan 8.230 nan 0.000 0.446 197 N N -1.893 116.791 118.700 -0.027 0.000 2.382 197 N HA -0.014 4.720 4.740 -0.011 0.000 0.200 197 N C 1.489 176.899 175.510 -0.166 0.000 1.122 197 N CA 0.325 53.331 53.050 -0.074 0.000 0.870 197 N CB 0.330 38.791 38.487 -0.044 0.000 1.176 197 N HN 0.347 nan 8.380 nan 0.000 0.474 198 H N 0.032 119.012 119.070 -0.150 0.000 2.553 198 H HA 0.275 4.825 4.556 -0.009 0.000 0.276 198 H C 0.067 175.306 175.328 -0.149 0.000 0.979 198 H CA 0.615 56.585 56.048 -0.129 0.000 1.268 198 H CB 0.533 30.202 29.762 -0.155 0.000 1.450 198 H HN -0.216 nan 8.280 nan 0.000 0.527 199 K N 1.802 122.133 120.400 -0.116 0.000 2.213 199 K HA 0.125 4.438 4.320 -0.011 0.000 0.270 199 K C -0.211 176.356 176.600 -0.054 0.000 1.002 199 K CA -0.589 55.648 56.287 -0.084 0.000 0.868 199 K CB 1.622 34.048 32.500 -0.125 0.000 1.093 199 K HN 0.199 nan 8.250 nan 0.000 0.454 200 E N 3.567 123.751 120.200 -0.027 0.000 2.694 200 E HA -0.138 4.206 4.350 -0.011 0.000 0.250 200 E C -0.270 176.316 176.600 -0.022 0.000 0.963 200 E CA 0.843 57.231 56.400 -0.019 0.000 0.949 200 E CB 0.335 30.032 29.700 -0.005 0.000 0.911 200 E HN 0.567 nan 8.360 nan 0.000 0.500 208 P HA -0.116 nan 4.420 nan 0.000 0.216 208 P C 1.654 178.884 177.300 -0.118 0.000 1.157 208 P CA 1.189 64.218 63.100 -0.117 0.000 0.880 208 P CB -0.097 31.507 31.700 -0.161 0.000 0.791 209 I N -2.798 117.733 120.570 -0.065 0.000 2.500 209 I HA -0.084 4.080 4.170 -0.011 0.000 0.252 209 I C 1.954 178.219 176.117 0.246 0.000 1.142 209 I CA 1.222 62.611 61.300 0.148 0.000 1.451 209 I CB -1.072 37.055 38.000 0.211 0.000 1.093 209 I HN -0.136 nan 8.210 nan 0.000 0.430 210 Q N 1.600 121.467 119.800 0.111 0.000 2.265 210 Q HA 0.092 4.426 4.340 -0.011 0.000 0.217 210 Q C 1.011 177.063 176.000 0.086 0.000 0.916 210 Q CA 0.180 56.050 55.803 0.113 0.000 0.948 210 Q CB 0.196 28.973 28.738 0.065 0.000 1.020 210 Q HN 0.527 nan 8.270 nan 0.000 0.462 211 K N -2.212 118.239 120.400 0.086 0.000 2.645 211 K HA 0.006 4.320 4.320 -0.011 0.000 0.203 211 K C 0.981 177.630 176.600 0.082 0.000 1.653 211 K CA 0.404 56.727 56.287 0.059 0.000 1.138 211 K CB 0.497 33.007 32.500 0.017 0.000 1.515 211 K HN 0.347 nan 8.250 nan 0.000 0.592 212 H N -1.993 117.007 119.070 -0.117 0.000 2.827 212 H HA 0.171 4.720 4.556 -0.011 0.000 0.269 212 H C 1.238 176.424 175.328 -0.236 0.000 1.031 212 H CA -0.105 55.813 56.048 -0.216 0.000 1.202 212 H CB 0.274 29.847 29.762 -0.315 0.000 1.511 212 H HN 0.134 nan 8.280 nan 0.000 0.517 213 W N 1.210 122.583 121.300 0.123 0.000 2.728 213 W HA 0.333 4.988 4.660 -0.009 0.000 0.270 213 W C 0.301 176.828 176.519 0.013 0.000 1.150 213 W CA -0.363 56.998 57.345 0.027 0.000 1.518 213 W CB 0.728 30.237 29.460 0.083 0.000 1.069 213 W HN -0.083 nan 8.180 nan 0.000 0.590 214 R N 0.341 121.007 120.500 0.277 0.000 3.184 214 R HA -0.135 4.198 4.340 -0.011 0.000 0.257 214 R C -2.779 173.606 176.300 0.142 0.000 0.999 214 R CA -0.071 56.125 56.100 0.161 0.000 0.670 214 R CB -2.205 28.163 30.300 0.113 0.000 1.197 214 R HN 0.039 nan 8.270 nan 0.000 0.419 215 P HA 0.035 nan 4.420 nan 0.000 0.265 215 P C -0.249 177.090 177.300 0.065 0.000 1.193 215 P CA 0.585 63.739 63.100 0.090 0.000 0.765 215 P CB 1.590 33.340 31.700 0.084 0.000 0.823 216 T N 1.252 115.834 114.554 0.047 0.000 2.957 216 T HA 0.296 4.640 4.350 -0.011 0.000 0.336 216 T C -1.307 173.409 174.700 0.028 0.000 1.462 216 T CA -0.512 61.611 62.100 0.038 0.000 1.073 216 T CB 1.005 69.896 68.868 0.039 0.000 1.319 216 T HN 0.061 nan 8.240 nan 0.000 0.485 217 V N 5.231 125.159 119.914 0.024 0.000 2.481 217 V HA 0.519 4.632 4.120 -0.011 0.000 0.286 217 V C 0.083 176.188 176.094 0.018 0.000 1.042 217 V CA -0.746 61.566 62.300 0.019 0.000 0.928 217 V CB 1.356 33.189 31.823 0.018 0.000 0.986 217 V HN 0.710 nan 8.190 nan 0.000 0.462 218 L N 4.442 125.675 121.223 0.018 0.000 2.275 218 L HA 0.330 4.664 4.340 -0.011 0.000 0.288 218 L C 1.577 178.455 176.870 0.013 0.000 1.046 218 L CA -0.277 54.573 54.840 0.017 0.000 0.805 218 L CB 1.619 43.690 42.059 0.020 0.000 1.193 218 L HN 0.882 nan 8.230 nan 0.000 0.426 219 T N -0.864 113.696 114.554 0.009 0.000 3.023 219 T HA 0.013 4.356 4.350 -0.011 0.000 0.266 219 T C 0.475 175.175 174.700 0.001 0.000 1.093 219 T CA 0.484 62.587 62.100 0.004 0.000 1.129 219 T CB 0.021 68.889 68.868 0.000 0.000 0.899 219 T HN 0.766 nan 8.240 nan 0.000 0.491 220 E N -0.711 119.491 120.200 0.003 0.000 2.442 220 E HA 0.682 5.026 4.350 -0.011 0.000 0.271 220 E C -0.130 176.476 176.600 0.011 0.000 1.002 220 E CA -1.432 54.968 56.400 -0.001 0.000 0.864 220 E CB 0.615 30.310 29.700 -0.008 0.000 1.573 220 E HN 0.132 nan 8.360 nan 0.000 0.456 221 G N -0.126 108.680 108.800 0.010 0.000 2.705 221 G HA2 0.564 4.517 3.960 -0.011 0.000 0.299 221 G HA3 0.564 4.517 3.960 -0.011 0.000 0.299 221 G C -2.425 172.498 174.900 0.040 0.000 1.315 221 G CA -1.800 43.319 45.100 0.031 0.000 1.045 221 G HN 0.434 nan 8.290 nan 0.000 0.517 222 P HA 0.184 nan 4.420 nan 0.000 0.267 222 P C -2.716 174.628 177.300 0.074 0.000 1.200 222 P CA -0.836 62.304 63.100 0.068 0.000 0.772 222 P CB 0.447 32.199 31.700 0.087 0.000 0.855 223 P HA 0.062 nan 4.420 nan 0.000 0.271 223 P C -0.327 177.040 177.300 0.111 0.000 1.216 223 P CA 0.237 63.386 63.100 0.083 0.000 0.771 223 P CB 0.441 32.178 31.700 0.061 0.000 0.864 224 V N 0.330 120.334 119.914 0.150 0.000 3.141 224 V HA 0.631 4.745 4.120 -0.011 0.000 0.312 224 V C -0.778 175.453 176.094 0.229 0.000 1.157 224 V CA -1.097 61.307 62.300 0.173 0.000 1.041 224 V CB 2.526 34.444 31.823 0.158 0.000 1.071 224 V HN 0.214 nan 8.190 nan 0.000 0.441 225 K N 2.085 122.636 120.400 0.251 0.000 2.483 225 K HA 0.638 4.952 4.320 -0.011 0.000 0.256 225 K C -1.164 175.662 176.600 0.377 0.000 0.961 225 K CA -0.503 55.982 56.287 0.330 0.000 0.873 225 K CB 1.777 34.488 32.500 0.350 0.000 1.107 225 K HN 0.755 nan 8.250 nan 0.000 0.432 226 I N -0.690 119.957 120.570 0.128 0.000 2.664 226 I HA 0.411 4.574 4.170 -0.011 0.000 0.308 226 I C 0.162 176.065 176.117 -0.356 0.000 0.984 226 I CA -0.767 60.448 61.300 -0.142 0.000 1.213 226 I CB 0.628 38.326 38.000 -0.503 0.000 1.379 226 I HN 0.346 nan 8.210 nan 0.000 0.501 227 R N 4.953 124.982 120.500 -0.785 0.000 2.205 227 R HA 0.437 4.770 4.340 -0.011 0.000 0.342 227 R C -0.780 175.186 176.300 -0.556 0.000 1.058 227 R CA -0.475 54.959 56.100 -1.109 0.000 0.904 227 R CB 0.188 29.516 30.300 -1.621 0.000 1.089 227 R HN 0.964 nan 8.270 nan 0.000 0.471 228 I N 3.484 123.825 120.570 -0.382 0.000 2.823 228 I HA -0.040 4.124 4.170 -0.011 0.000 0.290 228 I C 1.665 177.674 176.117 -0.180 0.000 1.091 228 I CA 0.072 61.246 61.300 -0.210 0.000 1.365 228 I CB 0.950 38.894 38.000 -0.094 0.000 1.427 228 I HN 0.735 nan 8.210 nan 0.000 0.583 229 E N 1.611 121.740 120.200 -0.117 0.000 2.284 229 E HA -0.309 4.035 4.350 -0.011 0.000 0.200 229 E C 1.213 177.770 176.600 -0.071 0.000 1.008 229 E CA 1.717 58.065 56.400 -0.087 0.000 0.829 229 E CB -0.687 28.982 29.700 -0.053 0.000 0.744 229 E HN 0.876 nan 8.360 nan 0.000 0.491 230 T N -3.629 110.885 114.554 -0.067 0.000 3.113 230 T HA 0.300 4.644 4.350 -0.011 0.000 0.256 230 T C 1.600 176.270 174.700 -0.049 0.000 1.131 230 T CA 0.551 62.625 62.100 -0.042 0.000 1.074 230 T CB 0.342 69.198 68.868 -0.021 0.000 0.944 230 T HN 0.485 nan 8.240 nan 0.000 0.516 231 G N 0.547 109.287 108.800 -0.101 0.000 2.213 231 G HA2 -0.210 3.744 3.960 -0.011 0.000 0.236 231 G HA3 -0.210 3.744 3.960 -0.011 0.000 0.236 231 G C -0.138 174.702 174.900 -0.099 0.000 0.991 231 G CA 0.033 45.073 45.100 -0.100 0.000 0.629 231 G HN 0.631 nan 8.290 nan 0.000 0.517 232 E N -0.907 119.247 120.200 -0.076 0.000 2.312 232 E HA 0.587 4.930 4.350 -0.011 0.000 0.259 232 E C -0.520 176.014 176.600 -0.110 0.000 1.122 232 E CA -0.554 55.864 56.400 0.030 0.000 0.922 232 E CB 0.497 30.237 29.700 0.066 0.000 1.109 232 E HN 0.318 nan 8.360 nan 0.000 0.442 233 W N 1.151 122.468 121.300 0.029 0.000 2.314 233 W HA 0.296 4.950 4.660 -0.010 0.000 0.310 233 W C 0.020 176.576 176.519 0.061 0.000 1.075 233 W CA -0.378 56.989 57.345 0.036 0.000 1.253 233 W CB 0.723 30.202 29.460 0.031 0.000 1.238 233 W HN 0.347 nan 8.180 nan 0.000 0.440 234 E N 2.824 123.137 120.200 0.188 0.000 2.259 234 E HA 0.204 4.547 4.350 -0.011 0.000 0.281 234 E C -0.137 176.645 176.600 0.304 0.000 1.027 234 E CA -0.526 56.007 56.400 0.221 0.000 0.838 234 E CB 1.082 30.922 29.700 0.234 0.000 1.066 234 E HN 0.198 nan 8.360 nan 0.000 0.401 235 K N 0.601 121.137 120.400 0.227 0.000 2.148 235 K HA 0.482 4.796 4.320 -0.011 0.000 0.239 235 K C 0.414 177.090 176.600 0.126 0.000 1.018 235 K CA 0.632 57.034 56.287 0.192 0.000 0.923 235 K CB 1.156 33.723 32.500 0.112 0.000 1.117 235 K HN 0.549 nan 8.250 nan 0.000 0.477 236 G N -0.117 108.709 108.800 0.043 0.000 2.159 236 G HA2 -0.183 3.770 3.960 -0.011 0.000 0.227 236 G HA3 -0.183 3.770 3.960 -0.011 0.000 0.227 236 G C -0.876 173.841 174.900 -0.306 0.000 0.986 236 G CA -0.087 44.923 45.100 -0.150 0.000 0.651 236 G HN 0.396 nan 8.290 nan 0.000 0.523 237 W N 0.279 121.576 121.300 -0.004 0.000 2.639 237 W HA 0.741 5.394 4.660 -0.012 0.000 0.347 237 W C -0.025 176.478 176.519 -0.027 0.000 1.067 237 W CA -0.864 56.466 57.345 -0.026 0.000 1.218 237 W CB 1.331 30.773 29.460 -0.030 0.000 1.393 237 W HN 0.092 nan 8.180 nan 0.000 0.557 238 N N 0.484 119.320 118.700 0.227 0.000 2.249 238 N HA 0.444 5.178 4.740 -0.011 0.000 0.296 238 N C -1.610 173.924 175.510 0.041 0.000 1.051 238 N CA -0.715 52.397 53.050 0.103 0.000 0.815 238 N CB 2.244 40.757 38.487 0.042 0.000 1.487 238 N HN 0.201 nan 8.380 nan 0.000 0.475 239 V N 3.619 123.525 119.914 -0.013 0.000 2.498 239 V HA 0.318 4.432 4.120 -0.011 0.000 0.279 239 V C 0.401 176.410 176.094 -0.142 0.000 1.048 239 V CA 0.008 62.217 62.300 -0.152 0.000 0.967 239 V CB 0.272 31.985 31.823 -0.183 0.000 0.988 239 V HN 0.631 nan 8.190 nan 0.000 0.473 240 L N 5.931 127.013 121.223 -0.236 0.000 2.379 240 L HA 0.386 4.720 4.340 -0.011 0.000 0.190 240 L C 0.056 176.840 176.870 -0.143 0.000 1.111 240 L CA 0.522 55.261 54.840 -0.168 0.000 0.820 240 L CB 0.074 42.015 42.059 -0.196 0.000 1.046 240 L HN 0.417 nan 8.230 nan 0.000 0.485 241 V N -1.615 118.153 119.914 -0.244 0.000 3.007 241 V HA 0.334 4.448 4.120 -0.011 0.000 0.311 241 V C -1.798 174.218 176.094 -0.130 0.000 1.120 241 V CA -0.607 61.647 62.300 -0.078 0.000 0.980 241 V CB 2.586 34.425 31.823 0.027 0.000 1.033 241 V HN 0.156 nan 8.190 nan 0.000 0.429 242 W N 1.243 122.622 121.300 0.131 0.000 2.587 242 W HA 0.770 5.422 4.660 -0.012 0.000 0.324 242 W C 0.281 176.941 176.519 0.235 0.000 1.040 242 W CA -0.491 56.963 57.345 0.182 0.000 1.222 242 W CB 2.251 31.776 29.460 0.108 0.000 1.381 242 W HN 0.785 nan 8.180 nan 0.000 0.483 243 G N 2.049 111.177 108.800 0.546 0.000 2.711 243 G HA2 0.449 4.403 3.960 -0.011 0.000 0.288 243 G HA3 0.449 4.403 3.960 -0.011 0.000 0.288 243 G C -0.424 174.655 174.900 0.298 0.000 1.451 243 G CA -1.089 44.223 45.100 0.354 0.000 1.186 243 G HN 0.578 nan 8.290 nan 0.000 0.560 244 R N 0.844 121.470 120.500 0.211 0.000 3.416 244 R HA -0.260 4.073 4.340 -0.011 0.000 0.263 244 R C 1.562 177.984 176.300 0.205 0.000 1.053 244 R CA 1.323 57.532 56.100 0.182 0.000 0.705 244 R CB -1.396 28.999 30.300 0.159 0.000 1.124 244 R HN 2.294 nan 8.270 nan 0.000 0.444 245 G N -2.010 106.894 108.800 0.174 0.000 2.205 245 G HA2 -0.384 3.570 3.960 -0.011 0.000 0.261 245 G HA3 -0.384 3.570 3.960 -0.011 0.000 0.261 245 G C -0.014 174.868 174.900 -0.030 0.000 0.980 245 G CA 0.728 45.853 45.100 0.041 0.000 0.632 245 G HN 0.431 nan 8.290 nan 0.000 0.533 246 Y N 0.607 121.075 120.300 0.279 0.000 2.534 246 Y HA 0.711 5.254 4.550 -0.011 0.000 0.329 246 Y C 0.570 176.678 175.900 0.346 0.000 1.154 246 Y CA -0.214 58.062 58.100 0.294 0.000 1.192 246 Y CB 1.949 40.566 38.460 0.261 0.000 1.275 246 Y HN 0.513 nan 8.280 nan 0.000 0.491 247 A N 0.787 123.748 122.820 0.234 0.000 2.371 247 A HA 0.824 5.138 4.320 -0.011 0.000 0.311 247 A C -1.229 176.072 177.584 -0.470 0.000 1.068 247 A CA -0.733 51.065 52.037 -0.398 0.000 0.744 247 A CB 0.703 19.008 19.000 -1.159 0.000 1.239 247 A HN 0.812 nan 8.150 nan 0.000 0.435 248 A N 1.519 123.807 122.820 -0.887 0.000 2.276 248 A HA 0.619 4.932 4.320 -0.011 0.000 0.300 248 A C 0.108 177.300 177.584 -0.652 0.000 1.235 248 A CA -0.077 51.245 52.037 -1.192 0.000 0.867 248 A CB -0.149 17.997 19.000 -1.423 0.000 1.137 248 A HN 2.059 nan 8.150 nan 0.000 0.527 249 V N 0.307 119.937 119.914 -0.472 0.000 2.823 249 V HA 0.738 4.851 4.120 -0.011 0.000 0.312 249 V C -0.448 175.688 176.094 0.069 0.000 1.072 249 V CA -0.999 61.181 62.300 -0.200 0.000 0.937 249 V CB 1.753 33.435 31.823 -0.235 0.000 1.013 249 V HN 0.856 nan 8.190 nan 0.000 0.430 250 K N 2.773 123.297 120.400 0.207 0.000 2.413 250 K HA 0.436 4.750 4.320 -0.011 0.000 0.257 250 K C -0.617 176.034 176.600 0.086 0.000 0.946 250 K CA -0.626 55.773 56.287 0.186 0.000 0.823 250 K CB 1.512 34.018 32.500 0.011 0.000 1.109 250 K HN 0.917 nan 8.250 nan 0.000 0.427 251 N N 2.530 121.033 118.700 -0.328 0.000 2.483 251 N HA 0.016 4.750 4.740 -0.011 0.000 0.264 251 N C 0.730 175.964 175.510 -0.458 0.000 1.197 251 N CA 0.328 52.770 53.050 -1.013 0.000 0.927 251 N CB 0.958 38.703 38.487 -1.237 0.000 1.065 251 N HN 0.569 nan 8.380 nan 0.000 0.461 252 R N 1.615 121.871 120.500 -0.407 0.000 2.193 252 R HA -0.007 4.327 4.340 -0.011 0.000 0.213 252 R C 0.477 176.657 176.300 -0.201 0.000 1.055 252 R CA 0.923 56.888 56.100 -0.225 0.000 0.995 252 R CB 0.198 30.399 30.300 -0.166 0.000 0.893 252 R HN 0.624 nan 8.270 nan 0.000 0.459 253 D N -1.620 118.626 120.400 -0.256 0.000 2.259 253 D HA -0.042 4.592 4.640 -0.011 0.000 0.216 253 D C 1.479 177.686 176.300 -0.156 0.000 0.961 253 D CA 1.495 55.386 54.000 -0.181 0.000 0.878 253 D CB 0.346 41.042 40.800 -0.174 0.000 1.009 253 D HN 0.248 nan 8.370 nan 0.000 0.490 254 T N -3.149 111.289 114.554 -0.194 0.000 3.044 254 T HA 0.124 4.467 4.350 -0.011 0.000 0.250 254 T C 0.351 174.985 174.700 -0.111 0.000 1.081 254 T CA 0.500 62.520 62.100 -0.133 0.000 1.040 254 T CB 0.496 69.291 68.868 -0.122 0.000 0.962 254 T HN -0.105 nan 8.240 nan 0.000 0.506 255 D N 0.194 120.510 120.400 -0.139 0.000 3.077 255 D HA -0.132 4.501 4.640 -0.011 0.000 0.212 255 D C 0.080 176.344 176.300 -0.059 0.000 1.125 255 D CA 1.009 54.953 54.000 -0.093 0.000 0.970 255 D CB -1.062 39.702 40.800 -0.062 0.000 1.110 255 D HN 0.605 nan 8.370 nan 0.000 0.419 256 K N 0.465 120.828 120.400 -0.060 0.000 2.326 256 K HA 0.391 4.705 4.320 -0.011 0.000 0.275 256 K C -0.601 176.062 176.600 0.106 0.000 1.018 256 K CA -0.157 56.146 56.287 0.027 0.000 0.962 256 K CB 0.838 33.379 32.500 0.069 0.000 0.953 256 K HN -0.077 nan 8.250 nan 0.000 0.475 257 V N 6.439 126.399 119.914 0.077 0.000 2.531 257 V HA 0.446 4.559 4.120 -0.011 0.000 0.301 257 V C -0.260 175.824 176.094 -0.017 0.000 1.034 257 V CA -0.758 61.560 62.300 0.031 0.000 0.865 257 V CB 1.240 33.026 31.823 -0.062 0.000 0.995 257 V HN 0.766 nan 8.190 nan 0.000 0.424 258 I N 0.011 120.526 120.570 -0.092 0.000 2.865 258 I HA 0.682 4.845 4.170 -0.011 0.000 0.302 258 I C -1.579 174.376 176.117 -0.269 0.000 1.140 258 I CA -0.932 60.297 61.300 -0.118 0.000 1.021 258 I CB 2.362 40.309 38.000 -0.087 0.000 1.233 258 I HN 0.537 nan 8.210 nan 0.000 0.427 259 W N 4.409 125.648 121.300 -0.101 0.000 2.338 259 W HA 0.630 5.285 4.660 -0.010 0.000 0.307 259 W C -0.400 176.082 176.519 -0.062 0.000 1.167 259 W CA -0.454 56.837 57.345 -0.090 0.000 1.208 259 W CB 1.816 31.214 29.460 -0.104 0.000 1.228 259 W HN 0.430 nan 8.180 nan 0.000 0.499 260 V N 2.048 122.060 119.914 0.163 0.000 2.823 260 V HA 0.636 4.749 4.120 -0.011 0.000 0.312 260 V C -2.693 173.530 176.094 0.215 0.000 1.072 260 V CA -3.654 58.711 62.300 0.108 0.000 0.937 260 V CB 1.753 33.489 31.823 -0.145 0.000 1.013 260 V HN 0.251 nan 8.190 nan 0.000 0.430 261 P HA 0.129 nan 4.420 nan 0.000 0.268 261 P C 1.196 178.503 177.300 0.012 0.000 1.204 261 P CA 0.553 63.599 63.100 -0.090 0.000 0.768 261 P CB 1.015 32.658 31.700 -0.095 0.000 0.842 262 S N 4.699 120.440 115.700 0.068 0.000 2.407 262 S HA -0.305 4.159 4.470 -0.011 0.000 0.235 262 S C 1.761 176.502 174.600 0.235 0.000 1.036 262 S CA 1.446 59.849 58.200 0.337 0.000 1.013 262 S CB -0.804 62.568 63.200 0.286 0.000 0.820 262 S HN 0.568 nan 8.310 nan 0.000 0.476 263 R N 1.668 122.238 120.500 0.116 0.000 2.189 263 R HA 0.053 4.387 4.340 -0.011 0.000 0.223 263 R C 1.268 177.708 176.300 0.233 0.000 1.092 263 R CA 1.249 57.433 56.100 0.140 0.000 0.989 263 R CB -0.217 30.125 30.300 0.070 0.000 0.876 263 R HN 0.410 nan 8.270 nan 0.000 0.457 264 K N 1.064 121.541 120.400 0.129 0.000 2.493 264 K HA 0.206 4.519 4.320 -0.011 0.000 0.207 264 K C -0.991 175.658 176.600 0.082 0.000 1.033 264 K CA -0.191 56.090 56.287 -0.011 0.000 1.161 264 K CB 1.461 33.841 32.500 -0.200 0.000 0.873 264 K HN -0.029 nan 8.250 nan 0.000 0.491 265 V N 1.582 121.693 119.914 0.329 0.000 2.577 265 V HA 0.383 4.496 4.120 -0.011 0.000 0.303 265 V C -0.549 175.789 176.094 0.406 0.000 1.042 265 V CA -1.028 61.469 62.300 0.329 0.000 0.872 265 V CB 1.779 33.719 31.823 0.195 0.000 0.998 265 V HN 0.025 nan 8.190 nan 0.000 0.423 266 K N 4.583 125.199 120.400 0.361 0.000 2.502 266 K HA 0.605 4.918 4.320 -0.011 0.000 0.257 266 K C -2.948 173.725 176.600 0.123 0.000 0.938 266 K CA -2.028 54.342 56.287 0.139 0.000 0.819 266 K CB 3.175 35.578 32.500 -0.162 0.000 1.333 266 K HN 0.332 nan 8.250 nan 0.000 0.434 267 P HA 0.092 nan 4.420 nan 0.000 0.272 267 P C -0.124 177.204 177.300 0.048 0.000 1.240 267 P CA 0.032 63.178 63.100 0.078 0.000 0.791 267 P CB 0.232 31.971 31.700 0.064 0.000 0.978 268 D N 0.000 120.434 120.400 0.057 0.000 6.856 268 D HA 0.000 4.634 4.640 -0.011 0.000 0.175 268 D CA 0.000 54.026 54.000 0.044 0.000 0.868 268 D CB 0.000 40.831 40.800 0.052 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683