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 1yhr_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.024 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 H N 3.650 122.694 119.070 -0.044 0.000 2.655 2 H HA -0.112 4.445 4.556 0.002 0.000 0.223 2 H C -1.323 173.978 175.328 -0.045 0.000 0.642 2 H CA 0.800 56.824 56.048 -0.039 0.000 1.452 2 H CB 0.088 29.830 29.762 -0.033 0.000 1.381 2 H HN 0.499 nan 8.280 nan 0.000 0.380 3 L N 5.835 126.931 121.223 -0.211 0.000 2.404 3 L HA 0.149 4.491 4.340 0.002 0.000 0.272 3 L C 0.312 177.040 176.870 -0.237 0.000 0.980 3 L CA -0.729 53.958 54.840 -0.254 0.000 0.836 3 L CB 1.838 43.801 42.059 -0.159 0.000 1.238 3 L HN 0.541 nan 8.230 nan 0.000 0.408 4 T N 4.090 118.473 114.554 -0.284 0.000 2.939 4 T HA -0.033 4.318 4.350 0.002 0.000 0.312 4 T C -1.732 172.900 174.700 -0.114 0.000 1.064 4 T CA -0.694 61.301 62.100 -0.175 0.000 1.136 4 T CB 0.412 69.192 68.868 -0.146 0.000 1.035 4 T HN 0.427 nan 8.240 nan 0.000 0.538 5 P HA -0.133 nan 4.420 nan 0.000 0.218 5 P C 1.520 178.785 177.300 -0.058 0.000 1.148 5 P CA 0.900 63.965 63.100 -0.058 0.000 0.822 5 P CB 0.140 31.818 31.700 -0.038 0.000 0.784 6 E N 0.050 120.215 120.200 -0.059 0.000 2.152 6 E HA -0.156 4.196 4.350 0.002 0.000 0.192 6 E C 1.780 178.339 176.600 -0.068 0.000 0.983 6 E CA 1.047 57.415 56.400 -0.053 0.000 0.818 6 E CB -0.703 28.969 29.700 -0.046 0.000 0.758 6 E HN 0.448 nan 8.360 nan 0.000 0.467 7 E N 1.281 121.426 120.200 -0.092 0.000 2.051 7 E HA -0.041 4.310 4.350 0.002 0.000 0.189 7 E C 2.068 178.592 176.600 -0.127 0.000 0.979 7 E CA 0.480 56.812 56.400 -0.115 0.000 0.803 7 E CB 0.044 29.659 29.700 -0.142 0.000 0.761 7 E HN 0.106 nan 8.360 nan 0.000 0.451 8 K N 0.467 120.796 120.400 -0.119 0.000 2.160 8 K HA -0.163 4.159 4.320 0.002 0.000 0.206 8 K C 2.335 178.881 176.600 -0.090 0.000 1.047 8 K CA 1.244 57.462 56.287 -0.114 0.000 0.930 8 K CB -0.159 32.287 32.500 -0.090 0.000 0.720 8 K HN -0.014 nan 8.250 nan 0.000 0.450 9 S N 0.148 115.807 115.700 -0.068 0.000 2.388 9 S HA 0.002 4.473 4.470 0.002 0.000 0.223 9 S C 2.058 176.640 174.600 -0.030 0.000 1.034 9 S CA 0.819 58.995 58.200 -0.040 0.000 0.963 9 S CB -0.012 63.168 63.200 -0.033 0.000 0.827 9 S HN 0.325 nan 8.310 nan 0.000 0.481 10 A N 1.207 124.000 122.820 -0.045 0.000 1.908 10 A HA -0.017 4.304 4.320 0.002 0.000 0.218 10 A C 2.316 179.902 177.584 0.004 0.000 1.181 10 A CA 1.915 53.936 52.037 -0.026 0.000 0.627 10 A CB -1.171 17.801 19.000 -0.046 0.000 0.818 10 A HN 0.455 nan 8.150 nan 0.000 0.445 11 V N -0.267 119.605 119.914 -0.069 0.000 2.261 11 V HA -0.241 3.880 4.120 0.002 0.000 0.246 11 V C 2.787 178.931 176.094 0.083 0.000 1.047 11 V CA 2.549 64.775 62.300 -0.123 0.000 1.015 11 V CB -1.277 30.288 31.823 -0.431 0.000 0.642 11 V HN 0.637 nan 8.190 nan 0.000 0.446 12 T N 0.391 114.970 114.554 0.041 0.000 2.674 12 T HA -0.164 4.187 4.350 0.002 0.000 0.265 12 T C 2.104 176.910 174.700 0.176 0.000 1.039 12 T CA 1.617 63.791 62.100 0.123 0.000 1.150 12 T CB -0.613 68.286 68.868 0.052 0.000 0.864 12 T HN 0.561 nan 8.240 nan 0.000 0.427 13 A N 1.460 124.340 122.820 0.101 0.000 1.881 13 A HA -0.176 4.145 4.320 0.002 0.000 0.219 13 A C 2.314 179.954 177.584 0.092 0.000 1.215 13 A CA 2.090 54.176 52.037 0.081 0.000 0.648 13 A CB -1.154 17.873 19.000 0.044 0.000 0.832 13 A HN 0.444 nan 8.150 nan 0.000 0.455 14 L N -1.454 119.824 121.223 0.091 0.000 2.046 14 L HA -0.147 4.195 4.340 0.002 0.000 0.208 14 L C 2.398 179.308 176.870 0.067 0.000 1.077 14 L CA 1.924 56.746 54.840 -0.030 0.000 0.747 14 L CB -0.380 41.636 42.059 -0.071 0.000 0.896 14 L HN 0.707 nan 8.230 nan 0.000 0.432 15 W N 0.540 121.885 121.300 0.076 0.000 2.335 15 W HA -0.217 4.444 4.660 0.002 0.000 0.311 15 W C 1.979 178.555 176.519 0.095 0.000 1.213 15 W CA 1.525 58.943 57.345 0.123 0.000 1.274 15 W CB -0.508 29.049 29.460 0.161 0.000 1.148 15 W HN 0.383 nan 8.180 nan 0.000 0.498 16 G N 0.639 109.545 108.800 0.177 0.000 2.516 16 G HA2 -0.293 3.668 3.960 0.002 0.000 0.221 16 G HA3 -0.293 3.668 3.960 0.002 0.000 0.221 16 G C 1.401 176.301 174.900 -0.000 0.000 1.107 16 G CA 0.845 45.985 45.100 0.068 0.000 0.747 16 G HN 0.322 nan 8.290 nan 0.000 0.567 17 K N -0.218 120.195 120.400 0.022 0.000 2.358 17 K HA 0.242 4.563 4.320 0.002 0.000 0.197 17 K C 0.022 176.668 176.600 0.076 0.000 1.025 17 K CA -0.340 56.000 56.287 0.089 0.000 1.104 17 K CB 1.188 33.827 32.500 0.232 0.000 0.855 17 K HN 0.111 nan 8.250 nan 0.000 0.531 18 V N 3.024 122.867 119.914 -0.118 0.000 2.508 18 V HA -0.018 4.104 4.120 0.002 0.000 0.281 18 V C 0.375 176.284 176.094 -0.308 0.000 1.041 18 V CA -0.551 61.588 62.300 -0.268 0.000 1.016 18 V CB 0.755 32.094 31.823 -0.806 0.000 0.984 18 V HN 0.278 nan 8.190 nan 0.000 0.478 19 N N 4.965 123.493 118.700 -0.287 0.000 2.482 19 N HA 0.087 4.828 4.740 0.002 0.000 0.242 19 N C 0.889 176.244 175.510 -0.258 0.000 1.100 19 N CA -0.019 52.892 53.050 -0.232 0.000 0.946 19 N CB 1.474 39.850 38.487 -0.184 0.000 1.227 19 N HN 0.419 nan 8.380 nan 0.000 0.508 20 V N 3.521 123.304 119.914 -0.218 0.000 2.324 20 V HA -0.279 3.843 4.120 0.002 0.000 0.250 20 V C 1.402 177.423 176.094 -0.121 0.000 1.060 20 V CA 2.007 64.205 62.300 -0.170 0.000 1.042 20 V CB -0.467 31.302 31.823 -0.091 0.000 0.650 20 V HN 0.572 nan 8.190 nan 0.000 0.450 21 D N -0.678 119.664 120.400 -0.098 0.000 2.144 21 D HA -0.134 4.508 4.640 0.002 0.000 0.200 21 D C 2.285 178.530 176.300 -0.092 0.000 0.978 21 D CA 1.240 55.196 54.000 -0.074 0.000 0.833 21 D CB -0.038 40.729 40.800 -0.055 0.000 0.961 21 D HN 0.549 nan 8.370 nan 0.000 0.470 22 E N -0.180 119.944 120.200 -0.126 0.000 2.060 22 E HA -0.053 4.298 4.350 0.002 0.000 0.189 22 E C 2.105 178.596 176.600 -0.181 0.000 0.974 22 E CA 0.389 56.713 56.400 -0.126 0.000 0.808 22 E CB 0.222 29.861 29.700 -0.101 0.000 0.768 22 E HN 0.068 nan 8.360 nan 0.000 0.453 23 V N 0.784 120.524 119.914 -0.290 0.000 2.548 23 V HA -0.127 3.995 4.120 0.002 0.000 0.249 23 V C 2.226 178.206 176.094 -0.190 0.000 1.055 23 V CA 1.794 63.907 62.300 -0.311 0.000 1.065 23 V CB -0.549 31.036 31.823 -0.396 0.000 0.681 23 V HN 0.381 nan 8.190 nan 0.000 0.462 24 G N 0.125 108.839 108.800 -0.143 0.000 2.422 24 G HA2 -0.135 3.826 3.960 0.002 0.000 0.218 24 G HA3 -0.135 3.826 3.960 0.002 0.000 0.218 24 G C 1.592 176.443 174.900 -0.082 0.000 1.146 24 G CA 0.904 45.948 45.100 -0.093 0.000 0.769 24 G HN 0.567 nan 8.290 nan 0.000 0.547 25 G N 0.255 109.007 108.800 -0.079 0.000 2.394 25 G HA2 -0.075 3.887 3.960 0.002 0.000 0.215 25 G HA3 -0.075 3.887 3.960 0.002 0.000 0.215 25 G C 1.530 176.386 174.900 -0.073 0.000 1.165 25 G CA 1.074 46.137 45.100 -0.061 0.000 0.784 25 G HN 0.510 nan 8.290 nan 0.000 0.535 26 E N 0.375 120.517 120.200 -0.096 0.000 2.072 26 E HA 0.034 4.386 4.350 0.002 0.000 0.191 26 E C 2.758 179.301 176.600 -0.096 0.000 0.985 26 E CA 1.070 57.407 56.400 -0.106 0.000 0.801 26 E CB -0.230 29.386 29.700 -0.140 0.000 0.750 26 E HN 0.306 nan 8.360 nan 0.000 0.452 27 A N 0.886 123.646 122.820 -0.100 0.000 1.841 27 A HA -0.214 4.107 4.320 0.002 0.000 0.216 27 A C 2.194 179.748 177.584 -0.051 0.000 1.199 27 A CA 1.654 53.645 52.037 -0.077 0.000 0.621 27 A CB -1.063 17.880 19.000 -0.094 0.000 0.835 27 A HN 0.383 nan 8.150 nan 0.000 0.445 28 L N 0.021 121.208 121.223 -0.060 0.000 2.012 28 L HA -0.097 4.244 4.340 0.002 0.000 0.210 28 L C 2.471 179.301 176.870 -0.067 0.000 1.073 28 L CA 2.479 57.280 54.840 -0.064 0.000 0.748 28 L CB -0.971 41.039 42.059 -0.081 0.000 0.891 28 L HN 0.363 nan 8.230 nan 0.000 0.431 29 G N -1.146 107.619 108.800 -0.058 0.000 2.418 29 G HA2 -0.259 3.703 3.960 0.002 0.000 0.217 29 G HA3 -0.259 3.703 3.960 0.002 0.000 0.217 29 G C 1.734 176.609 174.900 -0.041 0.000 1.158 29 G CA 0.773 45.844 45.100 -0.048 0.000 0.771 29 G HN 0.389 nan 8.290 nan 0.000 0.545 30 R N -0.572 119.903 120.500 -0.042 0.000 2.120 30 R HA 0.035 4.376 4.340 0.002 0.000 0.234 30 R C 2.438 178.743 176.300 0.007 0.000 1.123 30 R CA 0.885 56.966 56.100 -0.032 0.000 0.975 30 R CB -0.448 29.831 30.300 -0.035 0.000 0.866 30 R HN 0.373 nan 8.270 nan 0.000 0.446 31 L N 1.138 122.383 121.223 0.037 0.000 1.970 31 L HA -0.187 4.154 4.340 0.002 0.000 0.212 31 L C 1.941 178.842 176.870 0.051 0.000 1.071 31 L CA 1.777 56.675 54.840 0.098 0.000 0.751 31 L CB -0.433 41.667 42.059 0.068 0.000 0.889 31 L HN 0.112 nan 8.230 nan 0.000 0.432 32 L N -1.617 119.613 121.223 0.011 0.000 2.079 32 L HA -0.225 4.116 4.340 0.002 0.000 0.210 32 L C 2.415 179.263 176.870 -0.037 0.000 1.081 32 L CA 1.086 55.928 54.840 0.003 0.000 0.752 32 L CB -0.893 41.169 42.059 0.005 0.000 0.896 32 L HN 0.177 nan 8.230 nan 0.000 0.433 33 V N -0.826 119.059 119.914 -0.048 0.000 2.323 33 V HA -0.179 3.942 4.120 0.002 0.000 0.244 33 V C 2.300 178.311 176.094 -0.139 0.000 1.041 33 V CA 1.370 63.627 62.300 -0.071 0.000 1.025 33 V CB 0.132 31.919 31.823 -0.061 0.000 0.656 33 V HN 0.180 nan 8.190 nan 0.000 0.451 34 V N -1.639 118.159 119.914 -0.194 0.000 2.535 34 V HA -0.058 4.063 4.120 0.002 0.000 0.246 34 V C 0.709 176.358 176.094 -0.742 0.000 1.045 34 V CA 1.110 63.153 62.300 -0.429 0.000 1.058 34 V CB -0.427 31.109 31.823 -0.479 0.000 0.689 34 V HN 0.615 nan 8.190 nan 0.000 0.461 35 Y N -0.715 119.356 120.300 -0.381 0.000 2.747 35 Y HA 0.382 4.933 4.550 0.002 0.000 0.362 35 Y C -1.779 173.555 175.900 -0.942 0.000 1.026 35 Y CA -2.374 55.187 58.100 -0.897 0.000 1.135 35 Y CB 0.422 38.308 38.460 -0.957 0.000 1.175 35 Y HN 0.168 nan 8.280 nan 0.000 0.643 36 P HA -0.251 nan 4.420 nan 0.000 0.218 36 P C 1.165 178.484 177.300 0.031 0.000 1.150 36 P CA 2.144 65.176 63.100 -0.113 0.000 0.841 36 P CB -0.064 31.652 31.700 0.026 0.000 0.784 37 W N -0.370 121.020 121.300 0.150 0.000 2.350 37 W HA -0.180 4.481 4.660 0.002 0.000 0.289 37 W C 1.827 178.459 176.519 0.188 0.000 1.215 37 W CA 1.537 58.960 57.345 0.130 0.000 1.236 37 W CB -2.736 26.796 29.460 0.120 0.000 1.130 37 W HN -0.069 nan 8.180 nan 0.000 0.541 38 T N -0.969 113.666 114.554 0.136 0.000 2.778 38 T HA -0.342 4.009 4.350 0.002 0.000 0.269 38 T C 1.569 176.525 174.700 0.427 0.000 1.050 38 T CA 1.894 64.202 62.100 0.347 0.000 1.137 38 T CB -0.868 68.115 68.868 0.191 0.000 0.860 38 T HN 0.458 nan 8.240 nan 0.000 0.468 39 Q N 1.200 121.160 119.800 0.267 0.000 2.217 39 Q HA -0.235 4.107 4.340 0.002 0.000 0.209 39 Q C 2.598 178.693 176.000 0.158 0.000 0.988 39 Q CA 1.844 57.794 55.803 0.244 0.000 0.878 39 Q CB -0.416 28.407 28.738 0.143 0.000 0.909 39 Q HN 0.803 nan 8.270 nan 0.000 0.424 40 R N -0.003 120.525 120.500 0.047 0.000 2.119 40 R HA -0.198 4.144 4.340 0.002 0.000 0.246 40 R C 1.573 177.717 176.300 -0.260 0.000 1.146 40 R CA 2.104 58.104 56.100 -0.166 0.000 0.962 40 R CB -0.879 29.204 30.300 -0.361 0.000 0.863 40 R HN 0.208 nan 8.270 nan 0.000 0.442 41 F N -0.364 119.480 119.950 -0.177 0.000 2.661 41 F HA 0.123 4.652 4.527 0.002 0.000 0.298 41 F C 0.940 176.361 175.800 -0.631 0.000 1.137 41 F CA 0.406 58.152 58.000 -0.423 0.000 1.454 41 F CB 0.121 38.731 39.000 -0.650 0.000 1.103 41 F HN -0.068 nan 8.300 nan 0.000 0.577 42 F N -0.615 119.308 119.950 -0.046 0.000 2.683 42 F HA 0.202 4.730 4.527 0.002 0.000 0.306 42 F C 1.585 177.282 175.800 -0.172 0.000 1.102 42 F CA -0.634 57.148 58.000 -0.362 0.000 1.244 42 F CB -0.531 38.154 39.000 -0.525 0.000 1.029 42 F HN -0.073 nan 8.300 nan 0.000 0.545 43 E N 0.088 120.332 120.200 0.074 0.000 2.333 43 E HA -0.157 4.194 4.350 0.002 0.000 0.198 43 E C 2.040 178.728 176.600 0.146 0.000 1.007 43 E CA 1.141 57.603 56.400 0.104 0.000 0.845 43 E CB 0.040 29.769 29.700 0.049 0.000 0.766 43 E HN 0.266 nan 8.360 nan 0.000 0.507 44 S N -0.408 115.396 115.700 0.173 0.000 2.720 44 S HA -0.009 4.463 4.470 0.002 0.000 0.222 44 S C 1.087 175.923 174.600 0.393 0.000 0.958 44 S CA -0.011 58.322 58.200 0.222 0.000 0.943 44 S CB -0.134 63.184 63.200 0.197 0.000 0.779 44 S HN 0.109 nan 8.310 nan 0.000 0.526 45 F N 2.011 122.019 119.950 0.096 0.000 2.619 45 F HA 0.452 4.981 4.527 0.003 0.000 0.293 45 F C 1.862 177.692 175.800 0.050 0.000 1.119 45 F CA -0.144 57.902 58.000 0.077 0.000 1.445 45 F CB 0.036 39.091 39.000 0.092 0.000 1.119 45 F HN 0.529 nan 8.300 nan 0.000 0.573 46 G N -0.254 108.681 108.800 0.224 0.000 2.317 46 G HA2 -0.167 3.795 3.960 0.002 0.000 0.196 46 G HA3 -0.167 3.795 3.960 0.002 0.000 0.196 46 G C -1.259 173.706 174.900 0.107 0.000 1.255 46 G CA -0.583 44.591 45.100 0.123 0.000 1.243 46 G HN 0.013 nan 8.290 nan 0.000 0.535 47 D N 0.967 121.413 120.400 0.076 0.000 2.343 47 D HA 0.599 5.241 4.640 0.002 0.000 0.255 47 D C 0.847 177.190 176.300 0.071 0.000 1.187 47 D CA 0.241 54.278 54.000 0.062 0.000 0.875 47 D CB 0.500 41.325 40.800 0.040 0.000 1.136 47 D HN 0.492 nan 8.370 nan 0.000 0.469 48 L N 2.526 123.791 121.223 0.069 0.000 3.443 48 L HA 0.129 4.470 4.340 0.002 0.000 0.339 48 L C 1.223 178.122 176.870 0.048 0.000 1.326 48 L CA -0.187 54.693 54.840 0.066 0.000 0.920 48 L CB 0.424 42.539 42.059 0.093 0.000 1.364 48 L HN 0.234 nan 8.230 nan 0.000 0.612 49 S N -1.047 114.676 115.700 0.039 0.000 2.371 49 S HA 0.010 4.482 4.470 0.002 0.000 0.221 49 S C 1.087 175.700 174.600 0.020 0.000 1.036 49 S CA 0.934 59.152 58.200 0.031 0.000 0.965 49 S CB -0.176 63.041 63.200 0.028 0.000 0.845 49 S HN 0.541 nan 8.310 nan 0.000 0.475 50 T N -0.722 113.841 114.554 0.016 0.000 2.855 50 T HA 0.481 4.832 4.350 0.002 0.000 0.281 50 T C -2.457 172.244 174.700 0.002 0.000 1.007 50 T CA -2.154 59.950 62.100 0.007 0.000 1.009 50 T CB 1.747 70.619 68.868 0.006 0.000 0.983 50 T HN -0.223 nan 8.240 nan 0.000 0.455 51 P HA -0.232 nan 4.420 nan 0.000 0.219 51 P C 1.307 178.600 177.300 -0.011 0.000 1.159 51 P CA 1.510 64.602 63.100 -0.014 0.000 0.944 51 P CB -0.021 31.668 31.700 -0.019 0.000 0.792 52 D N -1.173 119.222 120.400 -0.009 0.000 2.158 52 D HA -0.182 4.459 4.640 0.002 0.000 0.197 52 D C 1.853 178.151 176.300 -0.004 0.000 0.995 52 D CA 1.698 55.693 54.000 -0.009 0.000 0.846 52 D CB -0.347 40.449 40.800 -0.007 0.000 0.941 52 D HN 0.166 nan 8.370 nan 0.000 0.456 53 A N 0.793 123.615 122.820 0.003 0.000 1.873 53 A HA -0.099 4.222 4.320 0.002 0.000 0.215 53 A C 2.592 180.185 177.584 0.016 0.000 1.186 53 A CA 0.958 53.002 52.037 0.011 0.000 0.616 53 A CB -0.657 18.354 19.000 0.019 0.000 0.823 53 A HN 0.124 nan 8.150 nan 0.000 0.442 54 V N 0.098 120.020 119.914 0.014 0.000 2.343 54 V HA -0.252 3.869 4.120 0.002 0.000 0.247 54 V C 2.469 178.565 176.094 0.003 0.000 1.051 54 V CA 1.917 64.227 62.300 0.016 0.000 1.036 54 V CB -0.701 31.125 31.823 0.004 0.000 0.654 54 V HN 0.507 nan 8.190 nan 0.000 0.451 55 M N 0.305 119.899 119.600 -0.010 0.000 2.562 55 M HA 0.148 4.629 4.480 0.002 0.000 0.257 55 M C 1.831 178.120 176.300 -0.019 0.000 1.099 55 M CA 1.257 56.545 55.300 -0.021 0.000 1.099 55 M CB -1.080 31.502 32.600 -0.031 0.000 1.427 55 M HN 0.422 nan 8.290 nan 0.000 0.489 56 G N -0.016 108.777 108.800 -0.011 0.000 3.192 56 G HA2 -0.023 3.938 3.960 0.002 0.000 0.239 56 G HA3 -0.023 3.938 3.960 0.002 0.000 0.239 56 G C 0.334 175.228 174.900 -0.010 0.000 1.084 56 G CA -0.259 44.834 45.100 -0.012 0.000 0.784 56 G HN 0.354 nan 8.290 nan 0.000 0.540 57 N N 1.977 120.676 118.700 -0.001 0.000 2.399 57 N HA 0.137 4.878 4.740 0.002 0.000 0.259 57 N C -1.019 174.476 175.510 -0.026 0.000 1.160 57 N CA -1.999 51.050 53.050 -0.002 0.000 0.946 57 N CB 2.022 40.528 38.487 0.032 0.000 1.156 57 N HN -0.018 nan 8.380 nan 0.000 0.489 58 P HA -0.154 nan 4.420 nan 0.000 0.221 58 P C 0.708 177.945 177.300 -0.104 0.000 1.145 58 P CA 1.188 64.252 63.100 -0.059 0.000 0.795 58 P CB 0.501 32.167 31.700 -0.057 0.000 0.775 59 K N -0.488 119.801 120.400 -0.185 0.000 2.296 59 K HA 0.000 4.322 4.320 0.002 0.000 0.200 59 K C 1.962 178.362 176.600 -0.334 0.000 1.048 59 K CA 0.517 56.549 56.287 -0.425 0.000 0.966 59 K CB -0.106 31.939 32.500 -0.758 0.000 0.754 59 K HN 0.008 nan 8.250 nan 0.000 0.466 60 V N 1.179 121.067 119.914 -0.043 0.000 2.273 60 V HA -0.193 3.929 4.120 0.002 0.000 0.242 60 V C 1.852 177.993 176.094 0.078 0.000 1.035 60 V CA 1.524 63.911 62.300 0.144 0.000 1.013 60 V CB -0.269 31.616 31.823 0.103 0.000 0.652 60 V HN 0.221 nan 8.190 nan 0.000 0.452 61 K N 0.403 120.812 120.400 0.015 0.000 2.127 61 K HA -0.222 4.100 4.320 0.002 0.000 0.208 61 K C 2.164 178.769 176.600 0.009 0.000 1.047 61 K CA 1.683 57.968 56.287 -0.003 0.000 0.927 61 K CB -0.385 32.103 32.500 -0.020 0.000 0.716 61 K HN 0.506 nan 8.250 nan 0.000 0.450 62 A N 0.380 123.210 122.820 0.016 0.000 1.898 62 A HA -0.162 4.160 4.320 0.002 0.000 0.214 62 A C 1.946 179.589 177.584 0.098 0.000 1.183 62 A CA 1.482 53.537 52.037 0.030 0.000 0.622 62 A CB -0.614 18.383 19.000 -0.004 0.000 0.824 62 A HN 0.346 nan 8.150 nan 0.000 0.444 63 H N 0.050 119.153 119.070 0.055 0.000 2.353 63 H HA -0.014 4.543 4.556 0.002 0.000 0.300 63 H C 2.138 177.533 175.328 0.112 0.000 1.090 63 H CA 1.684 57.822 56.048 0.150 0.000 1.327 63 H CB -0.716 29.250 29.762 0.340 0.000 1.383 63 H HN 0.321 nan 8.280 nan 0.000 0.508 64 G N 0.800 109.601 108.800 0.002 0.000 2.529 64 G HA2 -0.427 3.534 3.960 0.002 0.000 0.219 64 G HA3 -0.427 3.534 3.960 0.002 0.000 0.219 64 G C 1.749 176.612 174.900 -0.063 0.000 1.177 64 G CA 1.206 46.263 45.100 -0.071 0.000 0.773 64 G HN 0.523 nan 8.290 nan 0.000 0.573 65 K N 0.472 120.859 120.400 -0.022 0.000 2.057 65 K HA -0.077 4.244 4.320 0.002 0.000 0.207 65 K C 2.495 179.111 176.600 0.027 0.000 1.049 65 K CA 1.500 57.787 56.287 0.001 0.000 0.931 65 K CB -0.212 32.291 32.500 0.004 0.000 0.714 65 K HN 0.245 nan 8.250 nan 0.000 0.440 66 K N 0.278 120.692 120.400 0.023 0.000 2.063 66 K HA -0.129 4.193 4.320 0.002 0.000 0.208 66 K C 1.961 178.590 176.600 0.048 0.000 1.048 66 K CA 1.641 57.962 56.287 0.055 0.000 0.928 66 K CB -0.072 32.496 32.500 0.113 0.000 0.713 66 K HN -0.012 nan 8.250 nan 0.000 0.442 67 V N 0.919 120.803 119.914 -0.050 0.000 2.295 67 V HA -0.241 3.880 4.120 0.002 0.000 0.246 67 V C 2.087 178.291 176.094 0.183 0.000 1.049 67 V CA 1.492 63.806 62.300 0.023 0.000 1.024 67 V CB -0.350 31.420 31.823 -0.089 0.000 0.648 67 V HN 0.247 nan 8.190 nan 0.000 0.447 68 L N 0.885 122.196 121.223 0.146 0.000 2.201 68 L HA 0.012 4.353 4.340 0.002 0.000 0.212 68 L C 2.402 179.476 176.870 0.340 0.000 1.105 68 L CA 1.968 56.960 54.840 0.253 0.000 0.775 68 L CB -1.173 40.971 42.059 0.142 0.000 0.913 68 L HN 0.336 nan 8.230 nan 0.000 0.440 69 G N -1.404 107.530 108.800 0.223 0.000 2.422 69 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 69 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 69 G C 1.637 176.653 174.900 0.193 0.000 1.146 69 G CA 0.681 45.902 45.100 0.201 0.000 0.769 69 G HN 0.497 nan 8.290 nan 0.000 0.547 70 A N -0.107 122.827 122.820 0.191 0.000 1.968 70 A HA 0.234 4.556 4.320 0.002 0.000 0.217 70 A C 2.108 179.825 177.584 0.222 0.000 1.169 70 A CA 0.889 53.013 52.037 0.146 0.000 0.638 70 A CB -0.420 18.690 19.000 0.184 0.000 0.812 70 A HN 0.289 nan 8.150 nan 0.000 0.446 71 F N 0.704 120.758 119.950 0.172 0.000 2.146 71 F HA -0.135 4.393 4.527 0.002 0.000 0.298 71 F C 2.759 178.555 175.800 -0.007 0.000 1.096 71 F CA 1.867 59.938 58.000 0.118 0.000 1.275 71 F CB -0.127 38.936 39.000 0.105 0.000 1.008 71 F HN 0.178 nan 8.300 nan 0.000 0.480 72 S N -0.331 115.549 115.700 0.300 0.000 2.400 72 S HA -0.211 4.261 4.470 0.002 0.000 0.232 72 S C 1.557 176.199 174.600 0.070 0.000 1.025 72 S CA 1.491 59.802 58.200 0.185 0.000 0.993 72 S CB -0.353 63.099 63.200 0.419 0.000 0.808 72 S HN 0.366 nan 8.310 nan 0.000 0.478 73 D N 0.754 121.196 120.400 0.070 0.000 2.183 73 D HA 0.026 4.667 4.640 0.002 0.000 0.203 73 D C 2.077 178.405 176.300 0.046 0.000 0.969 73 D CA 0.964 54.985 54.000 0.035 0.000 0.842 73 D CB -0.597 40.148 40.800 -0.092 0.000 0.957 73 D HN 0.456 nan 8.370 nan 0.000 0.484 74 G N 0.230 109.023 108.800 -0.011 0.000 2.464 74 G HA2 -0.116 3.845 3.960 0.002 0.000 0.217 74 G HA3 -0.116 3.845 3.960 0.002 0.000 0.217 74 G C 1.673 176.566 174.900 -0.012 0.000 1.138 74 G CA -0.035 45.094 45.100 0.049 0.000 0.793 74 G HN 0.247 nan 8.290 nan 0.000 0.539 75 L N 0.430 121.587 121.223 -0.109 0.000 2.275 75 L HA 0.004 4.345 4.340 0.002 0.000 0.215 75 L C 3.133 179.931 176.870 -0.119 0.000 1.119 75 L CA 0.856 55.580 54.840 -0.194 0.000 0.790 75 L CB -0.149 41.655 42.059 -0.425 0.000 0.919 75 L HN 0.339 nan 8.230 nan 0.000 0.443 76 A N -1.263 121.520 122.820 -0.061 0.000 2.030 76 A HA -0.075 4.247 4.320 0.002 0.000 0.215 76 A C 1.046 178.518 177.584 -0.187 0.000 1.164 76 A CA 0.529 52.499 52.037 -0.111 0.000 0.697 76 A CB -0.394 18.532 19.000 -0.124 0.000 0.827 76 A HN 0.454 nan 8.150 nan 0.000 0.457 77 H N -0.337 118.685 119.070 -0.080 0.000 2.503 77 H HA 0.410 4.967 4.556 0.002 0.000 0.296 77 H C 1.143 176.435 175.328 -0.060 0.000 1.097 77 H CA -0.414 55.592 56.048 -0.069 0.000 1.055 77 H CB -0.201 29.512 29.762 -0.082 0.000 1.580 77 H HN 0.276 nan 8.280 nan 0.000 0.546 78 L N -0.090 121.143 121.223 0.016 0.000 2.103 78 L HA -0.271 4.071 4.340 0.002 0.000 0.215 78 L C 1.061 177.929 176.870 -0.004 0.000 1.080 78 L CA 1.519 56.349 54.840 -0.017 0.000 0.764 78 L CB -0.062 41.960 42.059 -0.061 0.000 0.890 78 L HN 0.362 nan 8.230 nan 0.000 0.435 79 D N -0.836 119.565 120.400 0.002 0.000 2.363 79 D HA -0.058 4.584 4.640 0.002 0.000 0.226 79 D C 0.533 176.844 176.300 0.018 0.000 1.020 79 D CA 0.609 54.611 54.000 0.004 0.000 0.892 79 D CB -0.122 40.676 40.800 -0.003 0.000 0.900 79 D HN 0.186 nan 8.370 nan 0.000 0.531 80 N N -0.298 118.427 118.700 0.041 0.000 2.604 80 N HA 0.109 4.850 4.740 0.002 0.000 0.284 80 N C 0.714 176.240 175.510 0.027 0.000 1.716 80 N CA -0.025 53.047 53.050 0.037 0.000 0.859 80 N CB -0.023 38.499 38.487 0.058 0.000 1.403 80 N HN -0.099 nan 8.380 nan 0.000 0.501 81 L N -0.166 121.079 121.223 0.038 0.000 2.079 81 L HA -0.176 4.166 4.340 0.002 0.000 0.210 81 L C 1.950 178.901 176.870 0.136 0.000 1.081 81 L CA 1.139 56.044 54.840 0.107 0.000 0.752 81 L CB -0.138 41.951 42.059 0.050 0.000 0.896 81 L HN 0.226 nan 8.230 nan 0.000 0.433 82 K N 0.276 120.701 120.400 0.041 0.000 2.032 82 K HA -0.135 4.187 4.320 0.002 0.000 0.209 82 K C 2.027 178.666 176.600 0.064 0.000 1.048 82 K CA 1.534 57.854 56.287 0.055 0.000 0.927 82 K CB -0.813 31.688 32.500 0.002 0.000 0.712 82 K HN 0.338 nan 8.250 nan 0.000 0.441 83 G N -0.793 108.010 108.800 0.005 0.000 2.422 83 G HA2 -0.203 3.759 3.960 0.002 0.000 0.218 83 G HA3 -0.203 3.759 3.960 0.002 0.000 0.218 83 G C 1.356 176.184 174.900 -0.121 0.000 1.140 83 G CA 1.358 46.439 45.100 -0.032 0.000 0.775 83 G HN 0.337 nan 8.290 nan 0.000 0.545 84 T N 0.799 115.211 114.554 -0.236 0.000 2.770 84 T HA -0.019 4.332 4.350 0.002 0.000 0.263 84 T C 1.737 176.138 174.700 -0.497 0.000 1.039 84 T CA 0.673 62.477 62.100 -0.494 0.000 1.142 84 T CB -0.273 68.152 68.868 -0.739 0.000 0.868 84 T HN 0.199 nan 8.240 nan 0.000 0.435 85 F N 1.215 121.082 119.950 -0.138 0.000 2.765 85 F HA 0.528 5.057 4.527 0.003 0.000 0.302 85 F C 2.238 178.009 175.800 -0.047 0.000 1.111 85 F CA -0.701 57.229 58.000 -0.116 0.000 1.359 85 F CB -0.655 38.246 39.000 -0.165 0.000 1.097 85 F HN 0.119 nan 8.300 nan 0.000 0.577 86 A N 0.390 123.266 122.820 0.094 0.000 1.892 86 A HA -0.286 4.036 4.320 0.002 0.000 0.218 86 A C 2.454 180.085 177.584 0.079 0.000 1.188 86 A CA 2.719 54.813 52.037 0.095 0.000 0.631 86 A CB -1.334 17.701 19.000 0.059 0.000 0.822 86 A HN 0.408 nan 8.150 nan 0.000 0.447 87 T N -2.735 111.845 114.554 0.044 0.000 2.812 87 T HA -0.054 4.297 4.350 0.002 0.000 0.264 87 T C 1.659 176.416 174.700 0.094 0.000 1.042 87 T CA 1.430 63.559 62.100 0.048 0.000 1.140 87 T CB -0.404 68.474 68.868 0.018 0.000 0.870 87 T HN 0.065 nan 8.240 nan 0.000 0.445 88 L N 1.566 122.863 121.223 0.124 0.000 2.191 88 L HA 0.102 4.443 4.340 0.002 0.000 0.212 88 L C 2.957 179.985 176.870 0.264 0.000 1.103 88 L CA 1.187 56.159 54.840 0.221 0.000 0.769 88 L CB -1.281 40.910 42.059 0.219 0.000 0.908 88 L HN 0.398 nan 8.230 nan 0.000 0.438 89 S N -0.902 114.908 115.700 0.184 0.000 2.345 89 S HA -0.151 4.321 4.470 0.002 0.000 0.219 89 S C 1.886 176.551 174.600 0.108 0.000 1.031 89 S CA 1.084 59.413 58.200 0.215 0.000 0.984 89 S CB 0.013 63.350 63.200 0.228 0.000 0.874 89 S HN 0.481 nan 8.310 nan 0.000 0.451 90 E N 0.562 120.794 120.200 0.054 0.000 2.070 90 E HA -0.199 4.153 4.350 0.002 0.000 0.197 90 E C 2.042 178.608 176.600 -0.056 0.000 1.004 90 E CA 1.486 57.871 56.400 -0.025 0.000 0.805 90 E CB -0.280 29.432 29.700 0.020 0.000 0.744 90 E HN 0.364 nan 8.360 nan 0.000 0.451 91 L N 0.139 121.376 121.223 0.024 0.000 1.994 91 L HA -0.213 4.129 4.340 0.002 0.000 0.208 91 L C 2.046 178.860 176.870 -0.093 0.000 1.071 91 L CA 1.893 56.719 54.840 -0.023 0.000 0.745 91 L CB -0.228 41.847 42.059 0.027 0.000 0.892 91 L HN 0.156 nan 8.230 nan 0.000 0.431 92 H N -2.655 116.401 119.070 -0.023 0.000 2.518 92 H HA -0.155 4.402 4.556 0.002 0.000 0.289 92 H C 2.129 177.409 175.328 -0.081 0.000 1.051 92 H CA 1.446 57.520 56.048 0.043 0.000 1.280 92 H CB -0.142 29.789 29.762 0.282 0.000 1.380 92 H HN 0.518 nan 8.280 nan 0.000 0.566 93 C N -0.538 118.583 119.300 -0.298 0.000 2.487 93 C HA 0.048 4.510 4.460 0.002 0.000 0.311 93 C C 1.979 176.741 174.990 -0.379 0.000 1.367 93 C CA 0.243 58.852 59.018 -0.681 0.000 1.865 93 C CB -0.034 26.810 27.740 -1.493 0.000 2.277 93 C HN 0.437 nan 8.230 nan 0.000 0.521 94 D N 0.933 121.156 120.400 -0.295 0.000 2.149 94 D HA 0.007 4.648 4.640 0.002 0.000 0.206 94 D C 2.104 178.238 176.300 -0.276 0.000 0.967 94 D CA 1.160 55.058 54.000 -0.169 0.000 0.848 94 D CB -0.188 40.574 40.800 -0.063 0.000 0.998 94 D HN 0.330 nan 8.370 nan 0.000 0.474 95 K N 0.118 120.329 120.400 -0.315 0.000 2.020 95 K HA 0.180 4.501 4.320 0.002 0.000 0.206 95 K C 2.010 178.237 176.600 -0.621 0.000 1.038 95 K CA 0.595 56.672 56.287 -0.350 0.000 0.947 95 K CB -0.253 32.124 32.500 -0.204 0.000 0.744 95 K HN 0.025 nan 8.250 nan 0.000 0.442 96 L N 0.017 120.953 121.223 -0.478 0.000 2.529 96 L HA 0.091 4.432 4.340 0.002 0.000 0.223 96 L C -0.304 176.486 176.870 -0.134 0.000 1.113 96 L CA 0.043 54.706 54.840 -0.296 0.000 0.861 96 L CB -0.382 41.531 42.059 -0.244 0.000 1.012 96 L HN 0.396 nan 8.230 nan 0.000 0.461 97 H N -1.271 117.840 119.070 0.069 0.000 2.713 97 H HA -0.111 4.447 4.556 0.002 0.000 0.311 97 H C -0.126 175.351 175.328 0.248 0.000 1.175 97 H CA 0.227 56.352 56.048 0.128 0.000 1.143 97 H CB -2.274 27.555 29.762 0.112 0.000 1.434 97 H HN 0.109 nan 8.280 nan 0.000 0.418 98 V N 1.217 121.252 119.914 0.203 0.000 2.488 98 V HA 0.031 4.153 4.120 0.002 0.000 0.277 98 V C 1.154 177.259 176.094 0.019 0.000 1.046 98 V CA -0.428 61.855 62.300 -0.029 0.000 0.986 98 V CB 1.716 33.373 31.823 -0.277 0.000 0.989 98 V HN 0.260 nan 8.190 nan 0.000 0.475 99 D N 6.956 127.342 120.400 -0.024 0.000 2.401 99 D HA 0.123 4.764 4.640 0.002 0.000 0.254 99 D C -1.601 174.384 176.300 -0.525 0.000 1.192 99 D CA -1.900 52.005 54.000 -0.158 0.000 0.885 99 D CB 1.829 42.607 40.800 -0.038 0.000 1.147 99 D HN 0.235 nan 8.370 nan 0.000 0.478 100 P HA -0.121 nan 4.420 nan 0.000 0.223 100 P C 0.859 177.710 177.300 -0.748 0.000 1.144 100 P CA 0.709 63.014 63.100 -1.325 0.000 0.783 100 P CB 0.322 31.463 31.700 -0.931 0.000 0.771 101 E N -0.038 119.920 120.200 -0.404 0.000 2.265 101 E HA -0.163 4.188 4.350 0.002 0.000 0.196 101 E C 1.359 177.867 176.600 -0.155 0.000 0.996 101 E CA 1.251 57.529 56.400 -0.204 0.000 0.832 101 E CB -0.923 28.710 29.700 -0.111 0.000 0.756 101 E HN 0.345 nan 8.360 nan 0.000 0.491 102 N N -1.003 117.565 118.700 -0.220 0.000 2.331 102 N HA -0.084 4.657 4.740 0.002 0.000 0.180 102 N C 0.947 176.483 175.510 0.043 0.000 1.019 102 N CA 0.555 53.564 53.050 -0.068 0.000 0.881 102 N CB -0.090 38.371 38.487 -0.044 0.000 0.972 102 N HN 0.106 nan 8.380 nan 0.000 0.435 103 F N 1.540 121.442 119.950 -0.079 0.000 2.161 103 F HA -0.094 4.434 4.527 0.002 0.000 0.300 103 F C 2.279 178.039 175.800 -0.066 0.000 1.089 103 F CA 0.889 58.838 58.000 -0.086 0.000 1.282 103 F CB -0.790 38.128 39.000 -0.136 0.000 1.010 103 F HN -0.050 nan 8.300 nan 0.000 0.485 104 R N 0.209 120.777 120.500 0.113 0.000 2.073 104 R HA -0.113 4.229 4.340 0.002 0.000 0.234 104 R C 2.346 178.648 176.300 0.003 0.000 1.134 104 R CA 1.123 57.252 56.100 0.048 0.000 0.952 104 R CB -0.658 29.648 30.300 0.010 0.000 0.850 104 R HN 0.254 nan 8.270 nan 0.000 0.433 105 L N 0.244 121.420 121.223 -0.079 0.000 2.042 105 L HA -0.227 4.115 4.340 0.002 0.000 0.210 105 L C 2.305 179.113 176.870 -0.105 0.000 1.076 105 L CA 0.900 55.595 54.840 -0.242 0.000 0.749 105 L CB -0.660 41.082 42.059 -0.529 0.000 0.893 105 L HN 0.239 nan 8.230 nan 0.000 0.432 106 L N 0.644 121.867 121.223 -0.000 0.000 2.005 106 L HA -0.025 4.317 4.340 0.002 0.000 0.207 106 L C 2.456 179.368 176.870 0.069 0.000 1.072 106 L CA 2.215 57.087 54.840 0.053 0.000 0.744 106 L CB -1.478 40.648 42.059 0.112 0.000 0.895 106 L HN 0.139 nan 8.230 nan 0.000 0.433 107 G N -0.225 108.641 108.800 0.109 0.000 2.556 107 G HA2 -0.393 3.568 3.960 0.002 0.000 0.220 107 G HA3 -0.393 3.568 3.960 0.002 0.000 0.220 107 G C 1.505 176.462 174.900 0.095 0.000 1.156 107 G CA 1.152 46.339 45.100 0.144 0.000 0.766 107 G HN 0.494 nan 8.290 nan 0.000 0.583 108 N N -0.037 118.703 118.700 0.068 0.000 2.270 108 N HA -0.042 4.699 4.740 0.002 0.000 0.181 108 N C 2.327 177.878 175.510 0.067 0.000 1.016 108 N CA 0.838 53.933 53.050 0.074 0.000 0.870 108 N CB -0.265 38.265 38.487 0.071 0.000 0.979 108 N HN 0.204 nan 8.380 nan 0.000 0.431 109 V N 1.444 121.394 119.914 0.058 0.000 2.515 109 V HA -0.149 3.972 4.120 0.002 0.000 0.250 109 V C 2.293 178.384 176.094 -0.005 0.000 1.058 109 V CA 0.808 63.142 62.300 0.057 0.000 1.064 109 V CB -0.420 31.448 31.823 0.076 0.000 0.675 109 V HN 0.200 nan 8.190 nan 0.000 0.461 110 L N -0.089 121.120 121.223 -0.024 0.000 2.046 110 L HA -0.086 4.255 4.340 0.002 0.000 0.208 110 L C 2.328 179.141 176.870 -0.095 0.000 1.077 110 L CA 1.883 56.665 54.840 -0.096 0.000 0.747 110 L CB -0.514 41.443 42.059 -0.170 0.000 0.896 110 L HN 0.106 nan 8.230 nan 0.000 0.432 111 V N -1.331 118.570 119.914 -0.021 0.000 2.427 111 V HA -0.314 3.808 4.120 0.002 0.000 0.248 111 V C 2.677 178.702 176.094 -0.114 0.000 1.051 111 V CA 1.729 64.024 62.300 -0.008 0.000 1.048 111 V CB -0.505 31.408 31.823 0.150 0.000 0.666 111 V HN 0.661 nan 8.190 nan 0.000 0.456 112 C N -0.749 118.527 119.300 -0.041 0.000 2.413 112 C HA -0.126 4.335 4.460 0.002 0.000 0.276 112 C C 2.751 177.692 174.990 -0.082 0.000 1.248 112 C CA 1.193 60.188 59.018 -0.040 0.000 1.742 112 C CB -0.708 27.041 27.740 0.016 0.000 2.017 112 C HN 0.443 nan 8.230 nan 0.000 0.481 113 V N 0.603 120.457 119.914 -0.101 0.000 2.307 113 V HA -0.206 3.916 4.120 0.002 0.000 0.245 113 V C 2.273 178.300 176.094 -0.112 0.000 1.045 113 V CA 1.890 64.126 62.300 -0.107 0.000 1.024 113 V CB -0.552 31.187 31.823 -0.139 0.000 0.651 113 V HN 0.543 nan 8.190 nan 0.000 0.449 114 L N 0.037 121.119 121.223 -0.236 0.000 2.012 114 L HA -0.189 4.153 4.340 0.002 0.000 0.210 114 L C 2.746 179.361 176.870 -0.426 0.000 1.073 114 L CA 1.720 56.406 54.840 -0.257 0.000 0.748 114 L CB -0.859 40.948 42.059 -0.420 0.000 0.891 114 L HN 0.360 nan 8.230 nan 0.000 0.431 115 A N -0.600 121.700 122.820 -0.868 0.000 1.908 115 A HA -0.328 3.994 4.320 0.002 0.000 0.218 115 A C 2.122 179.621 177.584 -0.143 0.000 1.181 115 A CA 2.123 53.752 52.037 -0.681 0.000 0.627 115 A CB -1.045 17.716 19.000 -0.398 0.000 0.818 115 A HN 0.600 nan 8.150 nan 0.000 0.445 116 H N -2.203 116.762 119.070 -0.175 0.000 2.421 116 H HA -0.148 4.409 4.556 0.002 0.000 0.298 116 H C 2.105 177.341 175.328 -0.153 0.000 1.087 116 H CA 1.863 57.841 56.048 -0.117 0.000 1.330 116 H CB -0.083 29.625 29.762 -0.091 0.000 1.388 116 H HN 0.663 nan 8.280 nan 0.000 0.526 117 H N -1.094 117.959 119.070 -0.028 0.000 2.329 117 H HA -0.067 4.491 4.556 0.002 0.000 0.306 117 H C 1.327 176.446 175.328 -0.348 0.000 1.062 117 H CA 1.479 57.380 56.048 -0.245 0.000 1.364 117 H CB 0.017 29.444 29.762 -0.557 0.000 1.409 117 H HN 0.391 nan 8.280 nan 0.000 0.519 118 F N 0.592 120.581 119.950 0.064 0.000 2.780 118 F HA 0.114 4.642 4.527 0.002 0.000 0.299 118 F C 1.930 177.763 175.800 0.055 0.000 1.146 118 F CA 0.544 58.583 58.000 0.065 0.000 1.428 118 F CB -0.206 38.861 39.000 0.112 0.000 1.115 118 F HN 0.297 nan 8.300 nan 0.000 0.583 119 G N 1.788 110.677 108.800 0.149 0.000 2.611 119 G HA2 -0.465 3.497 3.960 0.002 0.000 0.301 119 G HA3 -0.465 3.497 3.960 0.002 0.000 0.301 119 G C 1.301 176.301 174.900 0.166 0.000 1.233 119 G CA 0.719 45.875 45.100 0.094 0.000 0.993 119 G HN 0.471 nan 8.290 nan 0.000 0.553 120 K N 0.708 121.176 120.400 0.113 0.000 2.360 120 K HA 0.000 4.322 4.320 0.002 0.000 0.201 120 K C 1.987 178.666 176.600 0.131 0.000 1.046 120 K CA 2.028 58.378 56.287 0.106 0.000 0.940 120 K CB -0.079 32.459 32.500 0.064 0.000 0.748 120 K HN 0.576 nan 8.250 nan 0.000 0.465 121 E N 0.229 120.535 120.200 0.176 0.000 2.418 121 E HA -0.096 4.256 4.350 0.002 0.000 0.197 121 E C -0.562 176.149 176.600 0.184 0.000 1.026 121 E CA 0.118 56.619 56.400 0.168 0.000 0.862 121 E CB 0.092 29.917 29.700 0.208 0.000 0.799 121 E HN 0.352 nan 8.360 nan 0.000 0.518 122 F N 2.275 122.271 119.950 0.077 0.000 2.467 122 F HA 0.120 4.648 4.527 0.002 0.000 0.349 122 F C 0.121 175.947 175.800 0.045 0.000 1.182 122 F CA -0.538 57.490 58.000 0.047 0.000 1.279 122 F CB -0.088 38.964 39.000 0.088 0.000 1.626 122 F HN -0.228 nan 8.300 nan 0.000 0.596 123 T N 2.108 116.587 114.554 -0.125 0.000 2.828 123 T HA 0.231 4.582 4.350 0.002 0.000 0.290 123 T C -1.675 172.899 174.700 -0.209 0.000 1.019 123 T CA -1.517 60.520 62.100 -0.105 0.000 1.031 123 T CB 1.051 69.877 68.868 -0.070 0.000 1.001 123 T HN 0.161 nan 8.240 nan 0.000 0.531 124 P HA -0.064 nan 4.420 nan 0.000 0.216 124 P C -1.462 175.764 177.300 -0.123 0.000 1.157 124 P CA 1.421 64.466 63.100 -0.092 0.000 0.880 124 P CB -1.246 30.433 31.700 -0.035 0.000 0.791 125 P HA -0.106 nan 4.420 nan 0.000 0.216 125 P C 1.660 178.881 177.300 -0.132 0.000 1.153 125 P CA 1.051 64.094 63.100 -0.096 0.000 0.848 125 P CB -0.512 31.145 31.700 -0.070 0.000 0.787 126 V N -0.052 119.744 119.914 -0.196 0.000 2.343 126 V HA -0.280 3.841 4.120 0.002 0.000 0.247 126 V C 2.722 178.660 176.094 -0.260 0.000 1.051 126 V CA 1.882 64.054 62.300 -0.215 0.000 1.036 126 V CB -1.214 30.437 31.823 -0.288 0.000 0.654 126 V HN 0.195 nan 8.190 nan 0.000 0.451 127 Q N -0.253 119.240 119.800 -0.512 0.000 2.061 127 Q HA -0.239 4.103 4.340 0.002 0.000 0.204 127 Q C 2.317 178.295 176.000 -0.037 0.000 0.984 127 Q CA 2.031 57.619 55.803 -0.358 0.000 0.846 127 Q CB -0.282 28.287 28.738 -0.282 0.000 0.902 127 Q HN 0.643 nan 8.270 nan 0.000 0.421 128 A N 0.747 123.532 122.820 -0.058 0.000 1.908 128 A HA -0.184 4.137 4.320 0.002 0.000 0.218 128 A C 2.262 179.839 177.584 -0.013 0.000 1.181 128 A CA 1.839 53.867 52.037 -0.016 0.000 0.627 128 A CB -0.957 18.024 19.000 -0.032 0.000 0.818 128 A HN 0.563 nan 8.150 nan 0.000 0.445 129 A N -1.678 121.115 122.820 -0.045 0.000 1.902 129 A HA -0.115 4.207 4.320 0.002 0.000 0.217 129 A C 2.087 179.619 177.584 -0.087 0.000 1.181 129 A CA 1.597 53.575 52.037 -0.098 0.000 0.623 129 A CB -0.790 18.116 19.000 -0.157 0.000 0.818 129 A HN 0.590 nan 8.150 nan 0.000 0.443 130 Y N 0.056 120.359 120.300 0.005 0.000 2.439 130 Y HA -0.136 4.415 4.550 0.002 0.000 0.292 130 Y C 2.735 178.687 175.900 0.088 0.000 1.130 130 Y CA 1.432 59.579 58.100 0.079 0.000 1.254 130 Y CB 0.089 38.660 38.460 0.185 0.000 1.000 130 Y HN 0.328 nan 8.280 nan 0.000 0.554 131 Q N 0.322 120.238 119.800 0.194 0.000 2.119 131 Q HA -0.162 4.179 4.340 0.002 0.000 0.201 131 Q C 1.924 177.972 176.000 0.080 0.000 0.972 131 Q CA 1.216 57.104 55.803 0.142 0.000 0.847 131 Q CB -0.138 28.663 28.738 0.105 0.000 0.903 131 Q HN 0.500 nan 8.270 nan 0.000 0.433 132 K N -0.029 120.388 120.400 0.029 0.000 2.103 132 K HA -0.036 4.285 4.320 0.002 0.000 0.204 132 K C 2.195 178.779 176.600 -0.028 0.000 1.052 132 K CA 0.792 57.072 56.287 -0.012 0.000 0.945 132 K CB 0.081 32.550 32.500 -0.050 0.000 0.722 132 K HN -0.008 nan 8.250 nan 0.000 0.443 133 V N 1.058 120.948 119.914 -0.040 0.000 2.270 133 V HA -0.207 3.914 4.120 0.002 0.000 0.245 133 V C 2.290 178.384 176.094 -0.001 0.000 1.043 133 V CA 1.413 63.680 62.300 -0.055 0.000 1.014 133 V CB -0.266 31.505 31.823 -0.087 0.000 0.645 133 V HN 0.061 nan 8.190 nan 0.000 0.447 134 V N 0.139 120.129 119.914 0.126 0.000 2.407 134 V HA -0.263 3.858 4.120 0.002 0.000 0.248 134 V C 2.634 178.755 176.094 0.045 0.000 1.055 134 V CA 2.055 64.471 62.300 0.193 0.000 1.049 134 V CB -0.826 31.159 31.823 0.269 0.000 0.662 134 V HN 0.569 nan 8.190 nan 0.000 0.455 135 A N 0.039 122.873 122.820 0.024 0.000 1.898 135 A HA -0.031 4.290 4.320 0.002 0.000 0.216 135 A C 2.408 179.952 177.584 -0.068 0.000 1.181 135 A CA 1.705 53.735 52.037 -0.012 0.000 0.620 135 A CB -1.115 17.887 19.000 0.003 0.000 0.819 135 A HN 0.520 nan 8.150 nan 0.000 0.442 136 G N -0.435 108.314 108.800 -0.086 0.000 2.418 136 G HA2 -0.132 3.830 3.960 0.002 0.000 0.217 136 G HA3 -0.132 3.830 3.960 0.002 0.000 0.217 136 G C 1.523 176.293 174.900 -0.218 0.000 1.158 136 G CA 1.247 46.275 45.100 -0.121 0.000 0.771 136 G HN 0.295 nan 8.290 nan 0.000 0.545 137 V N 1.551 121.271 119.914 -0.323 0.000 2.255 137 V HA -0.165 3.957 4.120 0.002 0.000 0.247 137 V C 3.353 179.101 176.094 -0.576 0.000 1.051 137 V CA 2.182 64.105 62.300 -0.629 0.000 1.018 137 V CB -0.906 30.409 31.823 -0.848 0.000 0.641 137 V HN 0.485 nan 8.190 nan 0.000 0.445 138 A N -0.027 122.594 122.820 -0.331 0.000 1.908 138 A HA -0.269 4.053 4.320 0.002 0.000 0.218 138 A C 2.061 179.591 177.584 -0.089 0.000 1.181 138 A CA 2.219 54.146 52.037 -0.183 0.000 0.627 138 A CB -0.834 18.168 19.000 0.004 0.000 0.818 138 A HN 0.695 nan 8.150 nan 0.000 0.445 139 N N -0.005 118.637 118.700 -0.098 0.000 2.166 139 N HA -0.113 4.629 4.740 0.002 0.000 0.186 139 N C 1.970 177.443 175.510 -0.062 0.000 1.019 139 N CA 1.014 54.031 53.050 -0.054 0.000 0.856 139 N CB -0.210 38.239 38.487 -0.064 0.000 0.993 139 N HN 0.519 nan 8.380 nan 0.000 0.426 140 A N 1.341 124.063 122.820 -0.163 0.000 1.930 140 A HA -0.021 4.300 4.320 0.002 0.000 0.217 140 A C 2.059 179.588 177.584 -0.092 0.000 1.175 140 A CA 0.826 52.786 52.037 -0.128 0.000 0.627 140 A CB -0.486 18.404 19.000 -0.184 0.000 0.815 140 A HN 0.175 nan 8.150 nan 0.000 0.443 141 L N -1.109 119.939 121.223 -0.292 0.000 2.552 141 L HA 0.003 4.345 4.340 0.002 0.000 0.227 141 L C 2.396 179.391 176.870 0.208 0.000 1.146 141 L CA 0.562 55.256 54.840 -0.244 0.000 0.858 141 L CB -0.049 41.443 42.059 -0.946 0.000 0.969 141 L HN 0.447 nan 8.230 nan 0.000 0.451 142 A N -2.297 120.647 122.820 0.206 0.000 2.252 142 A HA -0.054 4.267 4.320 0.002 0.000 0.213 142 A C 1.983 179.726 177.584 0.265 0.000 1.188 142 A CA -0.068 52.070 52.037 0.168 0.000 0.863 142 A CB -0.505 18.495 19.000 0.001 0.000 0.893 142 A HN 0.389 nan 8.150 nan 0.000 0.495 143 H N 0.443 119.598 119.070 0.141 0.000 2.387 143 H HA -0.051 4.506 4.556 0.002 0.000 0.299 143 H C 0.530 175.961 175.328 0.171 0.000 1.099 143 H CA 1.213 57.335 56.048 0.123 0.000 1.315 143 H CB 0.313 30.124 29.762 0.081 0.000 1.380 143 H HN 0.144 nan 8.280 nan 0.000 0.513 144 K N 0.727 121.239 120.400 0.188 0.000 2.500 144 K HA 0.037 4.359 4.320 0.002 0.000 0.206 144 K C -0.786 175.898 176.600 0.139 0.000 1.034 144 K CA -0.197 56.140 56.287 0.083 0.000 1.179 144 K CB -0.440 32.108 32.500 0.078 0.000 0.884 144 K HN 0.222 nan 8.250 nan 0.000 0.493 145 Y N 1.620 121.930 120.300 0.017 0.000 2.397 145 Y HA 0.066 4.617 4.550 0.003 0.000 0.335 145 Y C 1.179 177.063 175.900 -0.028 0.000 1.213 145 Y CA -0.024 58.046 58.100 -0.050 0.000 1.391 145 Y CB 0.490 38.934 38.460 -0.027 0.000 1.293 145 Y HN 0.319 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.126 119.070 0.094 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.079 56.048 0.051 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496