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 3b5m_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLILESLVTT LDEQGRINLA PLGPIVLPPQ SPGGLPQFLL RPYEGSTTCD DATA SEQUENCE NLLASGNAVI HVIDDALLIA KTAIGKVDAS DLVVPIPGLE DTHVRLKRCH DATA SEQUENCE RWFAVRVTQR AGTPPRHELT ARCLASGLVD PFFGFNRAKH AVIEAAVAAT DATA SEQUENCE RLHLLPPEEI EEELERARIA IEKTGGEPER EALQLIRRHV RESS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.609 174.600 0.015 0.000 1.055 0 S CA 0.000 58.208 58.200 0.013 0.000 1.107 0 S CB 0.000 63.211 63.200 0.018 0.000 0.593 1 L N 2.564 123.793 121.223 0.010 0.000 2.325 1 L HA 0.597 4.937 4.340 0.001 0.000 0.284 1 L C -1.181 175.708 176.870 0.031 0.000 1.089 1 L CA 0.517 55.365 54.840 0.013 0.000 0.836 1 L CB -0.678 41.380 42.059 -0.002 0.000 1.184 1 L HN 0.573 nan 8.230 nan 0.000 0.444 2 I N 5.520 126.115 120.570 0.043 0.000 2.465 2 I HA 0.284 4.455 4.170 0.001 0.000 0.291 2 I C -0.914 175.249 176.117 0.077 0.000 1.014 2 I CA -0.951 60.388 61.300 0.064 0.000 1.093 2 I CB 2.064 40.097 38.000 0.055 0.000 1.267 2 I HN 0.457 nan 8.210 nan 0.000 0.431 3 L N 6.509 127.796 121.223 0.107 0.000 2.276 3 L HA 0.368 4.708 4.340 0.001 0.000 0.286 3 L C -0.060 176.878 176.870 0.113 0.000 1.061 3 L CA 0.027 54.941 54.840 0.123 0.000 0.807 3 L CB 0.685 42.846 42.059 0.169 0.000 1.177 3 L HN 0.402 nan 8.230 nan 0.000 0.429 4 E N 4.137 124.405 120.200 0.114 0.000 2.003 4 E HA 0.213 4.563 4.350 0.001 0.000 0.279 4 E C -0.271 176.411 176.600 0.136 0.000 1.132 4 E CA 0.016 56.481 56.400 0.109 0.000 0.888 4 E CB 0.365 30.127 29.700 0.103 0.000 1.056 4 E HN 0.673 nan 8.360 nan 0.000 0.399 5 S N 2.825 118.598 115.700 0.121 0.000 2.739 5 S HA 0.691 5.161 4.470 0.001 0.000 0.306 5 S C -0.110 174.563 174.600 0.122 0.000 1.115 5 S CA -0.901 57.386 58.200 0.145 0.000 0.985 5 S CB 1.251 64.528 63.200 0.129 0.000 1.133 5 S HN 0.353 nan 8.310 nan 0.000 0.541 6 L N 1.309 122.622 121.223 0.150 0.000 2.329 6 L HA 0.697 5.038 4.340 0.001 0.000 0.279 6 L C -1.168 175.823 176.870 0.202 0.000 1.014 6 L CA -0.987 53.917 54.840 0.105 0.000 0.814 6 L CB 2.030 44.094 42.059 0.009 0.000 1.257 6 L HN 0.512 nan 8.230 nan 0.000 0.424 7 V N 1.006 121.002 119.914 0.137 0.000 2.487 7 V HA 0.426 4.547 4.120 0.001 0.000 0.298 7 V C 0.077 176.244 176.094 0.123 0.000 1.028 7 V CA -0.590 61.807 62.300 0.162 0.000 0.860 7 V CB 2.161 34.031 31.823 0.078 0.000 0.991 7 V HN 0.860 nan 8.190 nan 0.000 0.427 8 T N 1.132 115.795 114.554 0.183 0.000 2.875 8 T HA 0.811 5.162 4.350 0.001 0.000 0.284 8 T C -0.111 174.618 174.700 0.049 0.000 0.995 8 T CA -0.448 61.714 62.100 0.103 0.000 1.060 8 T CB 1.658 70.607 68.868 0.135 0.000 0.967 8 T HN 0.853 nan 8.240 nan 0.000 0.476 9 T N 0.222 114.779 114.554 0.006 0.000 2.864 9 T HA 0.696 5.047 4.350 0.001 0.000 0.299 9 T C -0.909 173.766 174.700 -0.042 0.000 1.166 9 T CA -1.133 60.948 62.100 -0.032 0.000 1.007 9 T CB 1.195 70.044 68.868 -0.030 0.000 1.219 9 T HN 0.649 nan 8.240 nan 0.000 0.506 10 L N 1.916 123.100 121.223 -0.065 0.000 2.346 10 L HA 0.573 4.914 4.340 0.001 0.000 0.274 10 L C -0.117 176.724 176.870 -0.049 0.000 1.007 10 L CA -1.138 53.669 54.840 -0.056 0.000 0.818 10 L CB 1.869 43.886 42.059 -0.070 0.000 1.284 10 L HN 0.911 nan 8.230 nan 0.000 0.424 11 D N 0.733 121.111 120.400 -0.037 0.000 2.478 11 D HA 0.040 4.680 4.640 0.001 0.000 0.274 11 D C 0.637 176.919 176.300 -0.031 0.000 1.234 11 D CA -0.347 53.634 54.000 -0.032 0.000 1.069 11 D CB 0.639 41.424 40.800 -0.025 0.000 1.113 11 D HN 0.383 nan 8.370 nan 0.000 0.571 12 E N -1.078 119.107 120.200 -0.026 0.000 2.338 12 E HA -0.160 4.190 4.350 0.001 0.000 0.197 12 E C 1.254 177.842 176.600 -0.020 0.000 1.007 12 E CA 0.830 57.216 56.400 -0.023 0.000 0.849 12 E CB -0.101 29.588 29.700 -0.019 0.000 0.774 12 E HN 0.680 nan 8.360 nan 0.000 0.506 13 Q N -1.055 118.733 119.800 -0.019 0.000 2.198 13 Q HA 0.327 4.668 4.340 0.001 0.000 0.209 13 Q C 0.834 176.822 176.000 -0.019 0.000 0.848 13 Q CA 0.434 56.227 55.803 -0.017 0.000 0.974 13 Q CB 0.718 29.448 28.738 -0.014 0.000 1.115 13 Q HN 0.099 nan 8.270 nan 0.000 0.494 14 G N 1.801 110.587 108.800 -0.024 0.000 2.143 14 G HA2 -0.297 3.664 3.960 0.001 0.000 0.249 14 G HA3 -0.297 3.664 3.960 0.001 0.000 0.249 14 G C -0.078 174.806 174.900 -0.026 0.000 0.981 14 G CA -0.118 44.966 45.100 -0.027 0.000 0.665 14 G HN 0.325 nan 8.290 nan 0.000 0.528 15 R N -0.261 120.225 120.500 -0.023 0.000 2.491 15 R HA 0.490 4.830 4.340 0.001 0.000 0.283 15 R C 0.610 176.896 176.300 -0.024 0.000 1.072 15 R CA -0.207 55.880 56.100 -0.021 0.000 1.048 15 R CB 0.635 30.924 30.300 -0.018 0.000 0.983 15 R HN 0.338 nan 8.270 nan 0.000 0.450 16 I N 2.248 122.804 120.570 -0.023 0.000 2.395 16 I HA 0.092 4.263 4.170 0.001 0.000 0.289 16 I C 0.555 176.660 176.117 -0.020 0.000 1.023 16 I CA -0.039 61.247 61.300 -0.023 0.000 1.350 16 I CB 0.764 38.749 38.000 -0.024 0.000 1.409 16 I HN 0.509 nan 8.210 nan 0.000 0.507 17 N N 6.132 124.822 118.700 -0.017 0.000 2.321 17 N HA 0.503 5.244 4.740 0.001 0.000 0.299 17 N C -1.790 173.715 175.510 -0.009 0.000 1.048 17 N CA -0.629 52.414 53.050 -0.013 0.000 0.836 17 N CB 2.191 40.673 38.487 -0.009 0.000 1.269 17 N HN 0.366 nan 8.380 nan 0.000 0.486 18 L N 2.871 124.085 121.223 -0.014 0.000 2.356 18 L HA 0.812 5.152 4.340 0.001 0.000 0.277 18 L C -1.264 175.599 176.870 -0.012 0.000 0.996 18 L CA -0.282 54.547 54.840 -0.019 0.000 0.822 18 L CB 1.272 43.304 42.059 -0.045 0.000 1.256 18 L HN 0.674 nan 8.230 nan 0.000 0.413 19 A N 5.136 127.957 122.820 0.002 0.000 2.609 19 A HA 0.941 5.261 4.320 0.001 0.000 0.291 19 A C -3.043 174.551 177.584 0.017 0.000 1.096 19 A CA -1.413 50.627 52.037 0.005 0.000 0.684 19 A CB 1.521 20.529 19.000 0.013 0.000 1.282 19 A HN 0.489 nan 8.150 nan 0.000 0.412 20 P HA 0.573 nan 4.420 nan 0.000 0.274 20 P C -1.043 176.278 177.300 0.035 0.000 1.231 20 P CA -0.098 63.017 63.100 0.025 0.000 0.790 20 P CB 0.753 32.460 31.700 0.011 0.000 0.951 21 L N 1.327 122.578 121.223 0.047 0.000 2.506 21 L HA 0.694 5.035 4.340 0.001 0.000 0.257 21 L C -0.271 176.631 176.870 0.054 0.000 0.964 21 L CA -0.213 54.656 54.840 0.047 0.000 0.836 21 L CB 2.048 44.132 42.059 0.043 0.000 1.384 21 L HN 0.474 nan 8.230 nan 0.000 0.410 22 G N 3.290 112.123 108.800 0.055 0.000 4.373 22 G HA2 0.492 4.452 3.960 0.001 0.000 0.337 22 G HA3 0.492 4.452 3.960 0.001 0.000 0.337 22 G C -2.746 172.198 174.900 0.073 0.000 1.442 22 G CA -0.973 44.165 45.100 0.064 0.000 1.150 22 G HN 0.400 nan 8.290 nan 0.000 0.517 23 P HA 0.204 nan 4.420 nan 0.000 0.271 23 P C 0.173 177.564 177.300 0.151 0.000 1.218 23 P CA -0.165 63.003 63.100 0.114 0.000 0.780 23 P CB 1.849 33.601 31.700 0.086 0.000 0.901 24 I N 2.112 122.765 120.570 0.138 0.000 2.441 24 I HA 0.067 4.237 4.170 0.001 0.000 0.287 24 I C 0.496 176.671 176.117 0.097 0.000 1.049 24 I CA -0.687 60.671 61.300 0.096 0.000 1.381 24 I CB 0.995 39.029 38.000 0.058 0.000 1.409 24 I HN 0.039 nan 8.210 nan 0.000 0.523 25 V N 8.003 127.933 119.914 0.026 0.000 2.455 25 V HA 0.213 4.333 4.120 0.001 0.000 0.273 25 V C 0.381 176.368 176.094 -0.178 0.000 1.045 25 V CA -0.180 62.032 62.300 -0.146 0.000 0.976 25 V CB 0.664 32.420 31.823 -0.112 0.000 0.993 25 V HN 0.463 nan 8.190 nan 0.000 0.475 26 L N 6.715 127.771 121.223 -0.278 0.000 2.352 26 L HA 0.533 4.874 4.340 0.001 0.000 0.269 26 L C -2.181 174.560 176.870 -0.216 0.000 1.034 26 L CA -2.094 52.629 54.840 -0.194 0.000 0.806 26 L CB 1.541 43.503 42.059 -0.161 0.000 1.244 26 L HN 0.383 nan 8.230 nan 0.000 0.447 27 P HA 0.012 nan 4.420 nan 0.000 0.266 27 P C -2.443 174.772 177.300 -0.142 0.000 1.193 27 P CA -0.535 62.490 63.100 -0.124 0.000 0.770 27 P CB -0.288 31.363 31.700 -0.082 0.000 0.836 28 P HA 0.080 nan 4.420 nan 0.000 0.274 28 P C 0.398 177.651 177.300 -0.079 0.000 1.246 28 P CA 0.021 63.052 63.100 -0.115 0.000 0.795 28 P CB 0.850 32.495 31.700 -0.093 0.000 1.006 29 Q N -0.197 119.564 119.800 -0.065 0.000 2.167 29 Q HA -0.020 4.321 4.340 0.001 0.000 0.202 29 Q C 0.660 176.639 176.000 -0.036 0.000 0.970 29 Q CA 1.171 56.948 55.803 -0.044 0.000 0.855 29 Q CB -0.035 28.683 28.738 -0.033 0.000 0.911 29 Q HN 0.607 nan 8.270 nan 0.000 0.438 30 S N -0.104 115.574 115.700 -0.036 0.000 2.549 30 S HA 0.500 4.971 4.470 0.001 0.000 0.280 30 S C -2.885 171.696 174.600 -0.033 0.000 1.109 30 S CA -1.800 56.382 58.200 -0.029 0.000 0.905 30 S CB 2.037 65.223 63.200 -0.023 0.000 1.081 30 S HN -0.163 nan 8.310 nan 0.000 0.477 31 P HA 0.272 nan 4.420 nan 0.000 0.265 31 P C 1.147 178.430 177.300 -0.027 0.000 1.193 31 P CA 1.338 64.421 63.100 -0.029 0.000 0.765 31 P CB 0.153 31.839 31.700 -0.023 0.000 0.823 32 G N 1.614 110.397 108.800 -0.029 0.000 2.234 32 G HA2 -0.188 3.772 3.960 0.001 0.000 0.260 32 G HA3 -0.188 3.772 3.960 0.001 0.000 0.260 32 G C 0.582 175.466 174.900 -0.028 0.000 0.987 32 G CA 0.061 45.146 45.100 -0.026 0.000 0.625 32 G HN 0.912 nan 8.290 nan 0.000 0.532 33 G N -0.547 108.233 108.800 -0.034 0.000 2.616 33 G HA2 0.576 4.537 3.960 0.001 0.000 0.268 33 G HA3 0.576 4.537 3.960 0.001 0.000 0.268 33 G C 0.459 175.334 174.900 -0.042 0.000 1.213 33 G CA -0.547 44.532 45.100 -0.034 0.000 0.926 33 G HN 0.675 nan 8.290 nan 0.000 0.523 34 L N 1.713 122.917 121.223 -0.033 0.000 2.452 34 L HA 0.218 4.559 4.340 0.001 0.000 0.267 34 L C -1.406 175.376 176.870 -0.146 0.000 1.188 34 L CA -1.419 53.403 54.840 -0.031 0.000 0.821 34 L CB 0.879 42.961 42.059 0.037 0.000 1.102 34 L HN 0.351 nan 8.230 nan 0.000 0.470 35 P HA 0.046 nan 4.420 nan 0.000 0.269 35 P C -1.184 175.737 177.300 -0.632 0.000 1.215 35 P CA -0.225 62.558 63.100 -0.528 0.000 0.780 35 P CB 0.663 31.866 31.700 -0.829 0.000 0.898 36 Q N 0.320 119.777 119.800 -0.572 0.000 2.169 36 Q HA 0.604 4.945 4.340 0.001 0.000 0.234 36 Q C -0.814 174.735 176.000 -0.751 0.000 0.980 36 Q CA -0.430 55.094 55.803 -0.465 0.000 0.941 36 Q CB 0.917 29.539 28.738 -0.193 0.000 1.199 36 Q HN 0.379 nan 8.270 nan 0.000 0.496 37 F N 0.408 120.306 119.950 -0.086 0.000 2.578 37 F HA 0.381 4.909 4.527 0.001 0.000 0.311 37 F C -0.939 174.843 175.800 -0.031 0.000 1.094 37 F CA -0.970 56.986 58.000 -0.074 0.000 0.923 37 F CB 1.336 40.286 39.000 -0.083 0.000 1.230 37 F HN 0.256 nan 8.300 nan 0.000 0.450 38 L N 4.503 125.823 121.223 0.162 0.000 2.280 38 L HA 0.615 4.956 4.340 0.001 0.000 0.287 38 L C -1.293 175.649 176.870 0.120 0.000 1.023 38 L CA -0.402 54.504 54.840 0.110 0.000 0.819 38 L CB 0.665 42.763 42.059 0.065 0.000 1.212 38 L HN 0.479 nan 8.230 nan 0.000 0.420 39 L N 5.846 127.133 121.223 0.105 0.000 2.295 39 L HA 0.596 4.937 4.340 0.001 0.000 0.285 39 L C 0.261 177.186 176.870 0.091 0.000 1.035 39 L CA -0.566 54.326 54.840 0.087 0.000 0.806 39 L CB 1.123 43.221 42.059 0.066 0.000 1.214 39 L HN 0.554 nan 8.230 nan 0.000 0.426 40 R N 3.012 123.570 120.500 0.096 0.000 2.681 40 R HA 0.287 4.627 4.340 0.001 0.000 0.277 40 R C -2.453 173.930 176.300 0.138 0.000 1.563 40 R CA -1.452 54.719 56.100 0.119 0.000 1.673 40 R CB 0.730 31.092 30.300 0.104 0.000 1.258 40 R HN 0.426 nan 8.270 nan 0.000 0.650 41 P HA -0.077 nan 4.420 nan 0.000 0.272 41 P C -0.880 176.545 177.300 0.208 0.000 1.223 41 P CA -0.231 62.946 63.100 0.129 0.000 0.784 41 P CB 0.722 32.452 31.700 0.049 0.000 0.923 42 Y N 1.397 121.739 120.300 0.069 0.000 2.359 42 Y HA 0.156 4.707 4.550 0.002 0.000 0.334 42 Y C 0.882 176.840 175.900 0.096 0.000 1.058 42 Y CA -0.668 57.480 58.100 0.081 0.000 1.244 42 Y CB 0.402 38.888 38.460 0.044 0.000 1.187 42 Y HN 0.377 nan 8.280 nan 0.000 0.510 43 E N 4.302 124.260 120.200 -0.403 0.000 2.480 43 E HA 0.285 4.635 4.350 0.001 0.000 0.258 43 E C 1.068 177.471 176.600 -0.329 0.000 0.984 43 E CA 1.367 57.620 56.400 -0.245 0.000 0.930 43 E CB -0.129 29.438 29.700 -0.222 0.000 0.936 43 E HN 0.903 nan 8.360 nan 0.000 0.466 44 G N 3.147 111.873 108.800 -0.124 0.000 2.217 44 G HA2 -0.306 3.654 3.960 0.001 0.000 0.246 44 G HA3 -0.306 3.654 3.960 0.001 0.000 0.246 44 G C 0.304 175.203 174.900 -0.002 0.000 0.990 44 G CA 0.411 45.472 45.100 -0.065 0.000 0.627 44 G HN 1.169 nan 8.290 nan 0.000 0.522 45 S N -0.096 115.625 115.700 0.034 0.000 2.593 45 S HA 0.550 5.021 4.470 0.001 0.000 0.269 45 S C 1.421 176.038 174.600 0.028 0.000 1.334 45 S CA 0.935 59.184 58.200 0.081 0.000 1.015 45 S CB 1.469 64.758 63.200 0.148 0.000 0.912 45 S HN 0.446 nan 8.310 nan 0.000 0.541 46 T N 2.062 116.632 114.554 0.026 0.000 2.788 46 T HA -0.091 4.260 4.350 0.001 0.000 0.268 46 T C 1.891 176.588 174.700 -0.004 0.000 1.044 46 T CA 1.977 64.080 62.100 0.005 0.000 1.139 46 T CB -0.869 68.002 68.868 0.005 0.000 0.867 46 T HN 0.801 nan 8.240 nan 0.000 0.454 47 T N 1.000 115.559 114.554 0.009 0.000 2.684 47 T HA -0.165 4.185 4.350 0.001 0.000 0.267 47 T C 2.270 176.958 174.700 -0.020 0.000 1.036 47 T CA 1.276 63.377 62.100 0.002 0.000 1.148 47 T CB -0.816 68.066 68.868 0.023 0.000 0.863 47 T HN 0.498 nan 8.240 nan 0.000 0.436 48 C N 1.627 120.913 119.300 -0.023 0.000 2.453 48 C HA -0.103 4.358 4.460 0.001 0.000 0.277 48 C C 2.462 177.379 174.990 -0.121 0.000 1.262 48 C CA 0.888 59.852 59.018 -0.090 0.000 1.718 48 C CB -1.221 26.461 27.740 -0.096 0.000 2.031 48 C HN 0.495 nan 8.230 nan 0.000 0.480 49 D N 0.830 121.182 120.400 -0.080 0.000 2.104 49 D HA -0.113 4.528 4.640 0.001 0.000 0.194 49 D C 1.824 178.085 176.300 -0.065 0.000 0.994 49 D CA 1.390 55.347 54.000 -0.072 0.000 0.830 49 D CB -0.633 40.141 40.800 -0.043 0.000 0.959 49 D HN 0.534 nan 8.370 nan 0.000 0.452 50 N N 0.220 118.888 118.700 -0.053 0.000 2.216 50 N HA -0.038 4.703 4.740 0.001 0.000 0.183 50 N C 2.054 177.529 175.510 -0.058 0.000 1.017 50 N CA 0.220 53.240 53.050 -0.050 0.000 0.861 50 N CB -0.337 38.124 38.487 -0.042 0.000 0.986 50 N HN 0.222 nan 8.380 nan 0.000 0.428 51 L N 0.404 121.590 121.223 -0.062 0.000 2.056 51 L HA -0.049 4.291 4.340 0.001 0.000 0.207 51 L C 1.994 178.824 176.870 -0.067 0.000 1.078 51 L CA 0.784 55.589 54.840 -0.059 0.000 0.749 51 L CB -0.251 41.775 42.059 -0.055 0.000 0.901 51 L HN 0.125 nan 8.230 nan 0.000 0.433 52 L N -1.057 120.108 121.223 -0.098 0.000 2.217 52 L HA -0.133 4.207 4.340 0.001 0.000 0.211 52 L C 2.680 179.517 176.870 -0.056 0.000 1.107 52 L CA 0.852 55.636 54.840 -0.094 0.000 0.783 52 L CB -0.629 41.343 42.059 -0.144 0.000 0.919 52 L HN 0.229 nan 8.230 nan 0.000 0.442 53 A N -0.117 122.672 122.820 -0.052 0.000 1.874 53 A HA -0.130 4.191 4.320 0.001 0.000 0.214 53 A C 2.471 180.035 177.584 -0.033 0.000 1.189 53 A CA 1.610 53.624 52.037 -0.038 0.000 0.615 53 A CB -0.402 18.576 19.000 -0.037 0.000 0.830 53 A HN 0.438 nan 8.150 nan 0.000 0.443 54 S N -2.710 112.965 115.700 -0.042 0.000 2.483 54 S HA 0.389 4.860 4.470 0.001 0.000 0.221 54 S C 1.566 176.146 174.600 -0.034 0.000 1.030 54 S CA 1.251 59.425 58.200 -0.044 0.000 0.925 54 S CB 0.017 63.174 63.200 -0.071 0.000 0.795 54 S HN 1.921 nan 8.310 nan 0.000 0.511 55 G N 1.557 110.340 108.800 -0.029 0.000 2.184 55 G HA2 -0.216 3.744 3.960 0.001 0.000 0.264 55 G HA3 -0.216 3.744 3.960 0.001 0.000 0.264 55 G C -0.193 174.708 174.900 0.003 0.000 0.975 55 G CA 0.255 45.352 45.100 -0.005 0.000 0.642 55 G HN 0.581 nan 8.290 nan 0.000 0.536 56 N N 0.366 119.033 118.700 -0.054 0.000 2.292 56 N HA 0.847 5.587 4.740 0.001 0.000 0.303 56 N C -0.072 175.374 175.510 -0.107 0.000 1.140 56 N CA 0.469 53.453 53.050 -0.110 0.000 0.788 56 N CB 2.139 40.364 38.487 -0.438 0.000 1.361 56 N HN 1.080 nan 8.380 nan 0.000 0.489 57 A N 0.157 122.969 122.820 -0.013 0.000 2.601 57 A HA 0.645 4.966 4.320 0.001 0.000 0.291 57 A C -1.663 176.011 177.584 0.151 0.000 1.075 57 A CA -0.538 51.514 52.037 0.024 0.000 0.671 57 A CB 1.042 20.054 19.000 0.020 0.000 1.277 57 A HN 0.272 nan 8.150 nan 0.000 0.417 58 V N 1.436 121.419 119.914 0.115 0.000 2.444 58 V HA 0.440 4.561 4.120 0.001 0.000 0.294 58 V C -0.523 175.564 176.094 -0.011 0.000 1.022 58 V CA -0.157 62.188 62.300 0.076 0.000 0.850 58 V CB 1.305 33.143 31.823 0.026 0.000 0.992 58 V HN 0.672 nan 8.190 nan 0.000 0.426 59 I N 4.674 125.212 120.570 -0.053 0.000 2.353 59 I HA 0.456 4.627 4.170 0.001 0.000 0.293 59 I C -0.437 175.678 176.117 -0.003 0.000 0.992 59 I CA -0.337 60.946 61.300 -0.028 0.000 1.268 59 I CB 1.015 38.852 38.000 -0.273 0.000 1.387 59 I HN 0.646 nan 8.210 nan 0.000 0.478 60 H N 4.067 123.231 119.070 0.157 0.000 2.495 60 H HA 0.440 4.996 4.556 0.001 0.000 0.348 60 H C -0.756 174.693 175.328 0.202 0.000 1.113 60 H CA -0.676 55.478 56.048 0.177 0.000 1.195 60 H CB 1.835 31.683 29.762 0.143 0.000 1.521 60 H HN 0.194 nan 8.280 nan 0.000 0.509 61 V N 5.431 125.542 119.914 0.328 0.000 2.406 61 V HA 0.210 4.331 4.120 0.001 0.000 0.272 61 V C 0.099 176.446 176.094 0.422 0.000 1.043 61 V CA -0.347 62.176 62.300 0.372 0.000 0.915 61 V CB 0.206 32.251 31.823 0.369 0.000 0.988 61 V HN 0.581 nan 8.190 nan 0.000 0.466 62 I N 2.580 123.396 120.570 0.409 0.000 2.828 62 I HA 0.612 4.783 4.170 0.001 0.000 0.302 62 I C -0.105 176.141 176.117 0.216 0.000 1.101 62 I CA -1.011 60.455 61.300 0.278 0.000 1.031 62 I CB 2.365 40.453 38.000 0.148 0.000 1.231 62 I HN 0.596 nan 8.210 nan 0.000 0.427 63 D N 1.073 121.371 120.400 -0.171 0.000 2.388 63 D HA 0.099 4.739 4.640 0.001 0.000 0.221 63 D C -0.102 176.097 176.300 -0.168 0.000 1.133 63 D CA -0.005 53.740 54.000 -0.425 0.000 0.831 63 D CB -0.080 40.060 40.800 -1.099 0.000 0.962 63 D HN 0.483 nan 8.370 nan 0.000 0.502 64 D N 0.674 121.036 120.400 -0.063 0.000 2.500 64 D HA 0.361 5.002 4.640 0.001 0.000 0.219 64 D C 1.087 177.380 176.300 -0.012 0.000 1.137 64 D CA -0.377 53.595 54.000 -0.048 0.000 0.946 64 D CB 0.944 41.721 40.800 -0.038 0.000 1.022 64 D HN 0.105 nan 8.370 nan 0.000 0.518 65 A N 3.447 126.260 122.820 -0.011 0.000 1.969 65 A HA -0.139 4.182 4.320 0.001 0.000 0.218 65 A C 1.914 179.495 177.584 -0.005 0.000 1.169 65 A CA 0.618 52.663 52.037 0.015 0.000 0.635 65 A CB -0.278 18.736 19.000 0.025 0.000 0.810 65 A HN 0.551 nan 8.150 nan 0.000 0.445 66 L N -0.762 120.446 121.223 -0.025 0.000 2.046 66 L HA -0.118 4.223 4.340 0.001 0.000 0.208 66 L C 2.173 179.027 176.870 -0.027 0.000 1.077 66 L CA 1.991 56.814 54.840 -0.029 0.000 0.747 66 L CB -0.551 41.485 42.059 -0.038 0.000 0.896 66 L HN 0.319 nan 8.230 nan 0.000 0.432 67 L N -0.652 120.555 121.223 -0.027 0.000 2.093 67 L HA -0.121 4.219 4.340 0.001 0.000 0.208 67 L C 2.323 179.179 176.870 -0.023 0.000 1.085 67 L CA 1.633 56.456 54.840 -0.029 0.000 0.755 67 L CB -0.493 41.545 42.059 -0.035 0.000 0.904 67 L HN 0.307 nan 8.230 nan 0.000 0.435 68 I N -0.627 119.938 120.570 -0.008 0.000 2.179 68 I HA -0.318 3.853 4.170 0.001 0.000 0.242 68 I C 2.568 178.674 176.117 -0.019 0.000 1.088 68 I CA 1.216 62.515 61.300 -0.001 0.000 1.357 68 I CB -0.637 37.378 38.000 0.025 0.000 1.051 68 I HN 0.340 nan 8.210 nan 0.000 0.409 69 A N 0.868 123.675 122.820 -0.021 0.000 1.883 69 A HA -0.247 4.074 4.320 0.001 0.000 0.217 69 A C 2.316 179.864 177.584 -0.059 0.000 1.186 69 A CA 1.786 53.799 52.037 -0.039 0.000 0.624 69 A CB -0.499 18.483 19.000 -0.029 0.000 0.822 69 A HN 0.328 nan 8.150 nan 0.000 0.444 70 K N -0.713 119.659 120.400 -0.047 0.000 2.026 70 K HA -0.130 4.190 4.320 0.001 0.000 0.208 70 K C 2.164 178.729 176.600 -0.057 0.000 1.048 70 K CA 1.896 58.153 56.287 -0.050 0.000 0.929 70 K CB -0.422 32.055 32.500 -0.038 0.000 0.713 70 K HN 0.737 nan 8.250 nan 0.000 0.439 71 T N -1.538 112.987 114.554 -0.048 0.000 3.055 71 T HA 0.111 4.462 4.350 0.001 0.000 0.265 71 T C 1.947 176.614 174.700 -0.054 0.000 1.111 71 T CA 0.678 62.752 62.100 -0.044 0.000 1.118 71 T CB 0.073 68.922 68.868 -0.032 0.000 0.909 71 T HN 0.140 nan 8.240 nan 0.000 0.501 72 A N 1.262 124.039 122.820 -0.071 0.000 1.929 72 A HA 0.306 4.626 4.320 0.001 0.000 0.216 72 A C 2.227 179.712 177.584 -0.163 0.000 1.176 72 A CA 0.746 52.726 52.037 -0.095 0.000 0.628 72 A CB -0.540 18.407 19.000 -0.088 0.000 0.816 72 A HN 0.564 nan 8.150 nan 0.000 0.444 73 I N -1.597 118.848 120.570 -0.209 0.000 2.703 73 I HA 0.182 4.353 4.170 0.001 0.000 0.259 73 I C 1.359 177.372 176.117 -0.173 0.000 1.151 73 I CA 0.817 61.903 61.300 -0.358 0.000 1.470 73 I CB 0.180 37.966 38.000 -0.357 0.000 1.112 73 I HN 0.420 nan 8.210 nan 0.000 0.437 74 G N -0.095 108.650 108.800 -0.091 0.000 2.619 74 G HA2 0.392 4.353 3.960 0.001 0.000 0.305 74 G HA3 0.392 4.353 3.960 0.001 0.000 0.305 74 G C -1.419 173.464 174.900 -0.029 0.000 1.330 74 G CA -0.723 44.355 45.100 -0.037 0.000 0.789 74 G HN -0.154 nan 8.290 nan 0.000 0.487 75 K N -0.211 120.180 120.400 -0.015 0.000 2.205 75 K HA 0.588 4.909 4.320 0.001 0.000 0.279 75 K C -0.842 175.748 176.600 -0.017 0.000 1.027 75 K CA -0.443 55.836 56.287 -0.014 0.000 0.932 75 K CB 2.144 34.640 32.500 -0.007 0.000 1.032 75 K HN 0.163 nan 8.250 nan 0.000 0.466 76 V N 2.577 122.478 119.914 -0.021 0.000 2.448 76 V HA 0.044 4.165 4.120 0.001 0.000 0.295 76 V C -0.420 175.661 176.094 -0.023 0.000 1.025 76 V CA -0.893 61.392 62.300 -0.024 0.000 0.859 76 V CB 1.633 33.438 31.823 -0.030 0.000 0.988 76 V HN 0.728 nan 8.190 nan 0.000 0.431 77 D N 4.118 124.505 120.400 -0.021 0.000 2.342 77 D HA 0.246 4.887 4.640 0.001 0.000 0.260 77 D C 0.688 176.972 176.300 -0.027 0.000 1.278 77 D CA 0.200 54.188 54.000 -0.021 0.000 0.910 77 D CB 1.654 42.444 40.800 -0.018 0.000 1.079 77 D HN 0.664 nan 8.370 nan 0.000 0.496 78 A N 3.070 125.872 122.820 -0.029 0.000 2.345 78 A HA 0.072 4.393 4.320 0.001 0.000 0.225 78 A C 2.088 179.652 177.584 -0.034 0.000 1.243 78 A CA -0.145 51.870 52.037 -0.037 0.000 0.875 78 A CB 0.129 19.102 19.000 -0.044 0.000 0.929 78 A HN 0.493 nan 8.150 nan 0.000 0.502 79 S N 0.793 116.476 115.700 -0.028 0.000 2.383 79 S HA -0.139 4.332 4.470 0.001 0.000 0.229 79 S C 1.050 175.634 174.600 -0.027 0.000 1.030 79 S CA 1.620 59.805 58.200 -0.026 0.000 1.002 79 S CB -0.175 63.012 63.200 -0.021 0.000 0.829 79 S HN 0.628 nan 8.310 nan 0.000 0.467 80 D N 0.452 120.835 120.400 -0.027 0.000 2.349 80 D HA 0.192 4.832 4.640 0.001 0.000 0.214 80 D C 1.065 177.347 176.300 -0.030 0.000 1.063 80 D CA 0.177 54.161 54.000 -0.026 0.000 0.847 80 D CB 0.153 40.940 40.800 -0.022 0.000 0.933 80 D HN 0.345 nan 8.370 nan 0.000 0.513 81 L N 0.403 121.603 121.223 -0.037 0.000 2.607 81 L HA 0.130 4.471 4.340 0.001 0.000 0.228 81 L C 0.701 177.541 176.870 -0.051 0.000 1.123 81 L CA 0.015 54.828 54.840 -0.045 0.000 0.890 81 L CB 0.368 42.393 42.059 -0.056 0.000 1.103 81 L HN -0.132 nan 8.230 nan 0.000 0.468 82 V N -2.551 117.335 119.914 -0.047 0.000 3.102 82 V HA 0.818 4.938 4.120 0.001 0.000 0.312 82 V C -0.416 175.646 176.094 -0.054 0.000 1.135 82 V CA -0.865 61.404 62.300 -0.051 0.000 1.022 82 V CB 2.088 33.883 31.823 -0.046 0.000 1.056 82 V HN -0.145 nan 8.190 nan 0.000 0.436 83 V N -2.059 117.811 119.914 -0.074 0.000 2.925 83 V HA 0.784 4.905 4.120 0.001 0.000 0.311 83 V C -2.982 173.047 176.094 -0.110 0.000 1.104 83 V CA -2.561 59.691 62.300 -0.081 0.000 0.954 83 V CB 1.503 33.276 31.823 -0.083 0.000 1.022 83 V HN 0.819 nan 8.190 nan 0.000 0.427 84 P HA 0.367 nan 4.420 nan 0.000 0.268 84 P C -0.338 176.876 177.300 -0.143 0.000 1.205 84 P CA 0.080 63.125 63.100 -0.091 0.000 0.771 84 P CB 0.416 32.084 31.700 -0.053 0.000 0.858 85 I N 5.139 125.602 120.570 -0.178 0.000 2.441 85 I HA 0.161 4.332 4.170 0.001 0.000 0.287 85 I C -1.912 174.133 176.117 -0.121 0.000 1.049 85 I CA -2.381 58.758 61.300 -0.269 0.000 1.381 85 I CB 0.755 38.515 38.000 -0.401 0.000 1.409 85 I HN 0.161 nan 8.210 nan 0.000 0.523 86 P HA 0.004 nan 4.420 nan 0.000 0.262 86 P C 0.784 178.087 177.300 0.004 0.000 1.182 86 P CA 0.770 63.861 63.100 -0.015 0.000 0.761 86 P CB 0.525 32.236 31.700 0.018 0.000 0.795 87 G N 2.677 111.480 108.800 0.006 0.000 2.225 87 G HA2 -0.253 3.707 3.960 0.001 0.000 0.254 87 G HA3 -0.253 3.707 3.960 0.001 0.000 0.254 87 G C 0.294 175.201 174.900 0.010 0.000 0.988 87 G CA 0.081 45.188 45.100 0.012 0.000 0.625 87 G HN 0.520 nan 8.290 nan 0.000 0.527 88 L N -0.214 121.013 121.223 0.006 0.000 3.425 88 L HA 0.347 4.688 4.340 0.001 0.000 0.330 88 L C 1.358 178.265 176.870 0.061 0.000 1.317 88 L CA -0.189 54.678 54.840 0.045 0.000 0.940 88 L CB 0.838 42.888 42.059 -0.015 0.000 1.378 88 L HN 0.071 nan 8.230 nan 0.000 0.611 89 E N 0.798 121.012 120.200 0.022 0.000 2.204 89 E HA -0.204 4.147 4.350 0.001 0.000 0.194 89 E C 1.130 177.737 176.600 0.012 0.000 0.989 89 E CA 1.621 58.023 56.400 0.004 0.000 0.824 89 E CB 0.033 29.729 29.700 -0.008 0.000 0.756 89 E HN 0.645 nan 8.360 nan 0.000 0.477 90 D N -1.635 118.780 120.400 0.024 0.000 2.349 90 D HA -0.037 4.604 4.640 0.001 0.000 0.214 90 D C 1.145 177.449 176.300 0.006 0.000 1.063 90 D CA 0.763 54.769 54.000 0.010 0.000 0.847 90 D CB 0.232 41.036 40.800 0.007 0.000 0.933 90 D HN 0.149 nan 8.370 nan 0.000 0.513 91 T N -4.421 110.156 114.554 0.038 0.000 2.958 91 T HA 0.199 4.550 4.350 0.001 0.000 0.256 91 T C -0.095 174.490 174.700 -0.192 0.000 0.983 91 T CA -0.136 61.940 62.100 -0.040 0.000 0.924 91 T CB -0.084 68.812 68.868 0.047 0.000 1.136 91 T HN 0.085 nan 8.240 nan 0.000 0.506 92 H N 0.927 119.976 119.070 -0.034 0.000 2.856 92 H HA 0.676 5.232 4.556 0.001 0.000 0.355 92 H C -0.927 174.345 175.328 -0.093 0.000 1.079 92 H CA -0.875 55.144 56.048 -0.049 0.000 1.240 92 H CB 2.367 32.102 29.762 -0.045 0.000 1.701 92 H HN 0.304 nan 8.280 nan 0.000 0.527 93 V N 0.846 120.771 119.914 0.018 0.000 2.823 93 V HA 0.849 4.969 4.120 0.001 0.000 0.312 93 V C -0.498 175.571 176.094 -0.041 0.000 1.072 93 V CA -1.136 61.135 62.300 -0.049 0.000 0.937 93 V CB 2.169 33.971 31.823 -0.034 0.000 1.013 93 V HN 0.878 nan 8.190 nan 0.000 0.430 94 R N 3.393 123.819 120.500 -0.123 0.000 2.803 94 R HA 0.788 5.128 4.340 0.001 0.000 0.276 94 R C -0.965 175.364 176.300 0.047 0.000 0.978 94 R CA -0.917 55.198 56.100 0.025 0.000 0.939 94 R CB 1.448 31.475 30.300 -0.456 0.000 1.179 94 R HN 0.748 nan 8.270 nan 0.000 0.472 95 L N 2.864 124.165 121.223 0.130 0.000 2.499 95 L HA 0.050 4.391 4.340 0.001 0.000 0.273 95 L C 1.102 177.971 176.870 -0.003 0.000 1.195 95 L CA 0.154 54.956 54.840 -0.063 0.000 0.882 95 L CB 0.484 42.406 42.059 -0.229 0.000 1.133 95 L HN 0.795 nan 8.230 nan 0.000 0.483 96 K N 2.273 122.659 120.400 -0.024 0.000 2.063 96 K HA -0.063 4.257 4.320 0.001 0.000 0.208 96 K C 0.221 176.837 176.600 0.026 0.000 1.048 96 K CA 1.150 57.433 56.287 -0.005 0.000 0.928 96 K CB 0.027 32.518 32.500 -0.015 0.000 0.713 96 K HN 0.423 nan 8.250 nan 0.000 0.442 97 R N 0.981 121.492 120.500 0.019 0.000 2.246 97 R HA 0.257 4.597 4.340 0.001 0.000 0.332 97 R C -0.428 175.910 176.300 0.063 0.000 0.974 97 R CA -0.290 55.832 56.100 0.037 0.000 0.837 97 R CB 0.840 31.146 30.300 0.010 0.000 1.145 97 R HN 0.311 nan 8.270 nan 0.000 0.467 98 C N -0.942 118.434 119.300 0.125 0.000 3.306 98 C HA 0.333 4.794 4.460 0.001 0.000 0.335 98 C C 1.300 176.428 174.990 0.229 0.000 1.382 98 C CA -0.857 58.274 59.018 0.189 0.000 1.254 98 C CB 1.369 29.282 27.740 0.289 0.000 1.555 98 C HN 0.958 nan 8.230 nan 0.000 0.463 99 H N 0.869 120.049 119.070 0.183 0.000 2.355 99 H HA 0.411 4.968 4.556 0.001 0.000 0.303 99 H C 0.851 176.235 175.328 0.093 0.000 1.061 99 H CA 1.984 58.139 56.048 0.178 0.000 1.368 99 H CB 0.215 30.180 29.762 0.338 0.000 1.412 99 H HN 0.800 nan 8.280 nan 0.000 0.523 100 R N -0.084 120.310 120.500 -0.177 0.000 2.668 100 R HA 0.229 4.570 4.340 0.001 0.000 0.272 100 R C -1.701 174.419 176.300 -0.301 0.000 1.019 100 R CA -0.863 54.953 56.100 -0.474 0.000 0.894 100 R CB 1.363 31.246 30.300 -0.695 0.000 1.228 100 R HN 0.392 nan 8.270 nan 0.000 0.460 101 W N 2.777 123.768 121.300 -0.515 0.000 2.950 101 W HA 0.573 5.233 4.660 0.001 0.000 0.340 101 W C -2.023 174.115 176.519 -0.635 0.000 1.139 101 W CA -1.156 55.875 57.345 -0.524 0.000 1.188 101 W CB 0.726 29.951 29.460 -0.392 0.000 1.426 101 W HN 0.331 nan 8.180 nan 0.000 0.531 102 F N 2.080 122.059 119.950 0.047 0.000 2.496 102 F HA 0.540 5.067 4.527 0.001 0.000 0.341 102 F C 0.401 176.284 175.800 0.139 0.000 1.134 102 F CA -1.008 57.016 58.000 0.040 0.000 0.968 102 F CB 1.717 40.731 39.000 0.024 0.000 1.205 102 F HN 0.515 nan 8.300 nan 0.000 0.436 103 A N 3.768 126.826 122.820 0.397 0.000 2.310 103 A HA 0.697 5.017 4.320 0.001 0.000 0.300 103 A C -0.315 177.353 177.584 0.141 0.000 1.269 103 A CA -0.478 51.691 52.037 0.219 0.000 0.909 103 A CB 0.058 19.079 19.000 0.035 0.000 1.144 103 A HN 0.771 nan 8.150 nan 0.000 0.540 104 V N 0.797 120.846 119.914 0.225 0.000 3.019 104 V HA 0.929 5.050 4.120 0.001 0.000 0.317 104 V C -0.333 175.920 176.094 0.265 0.000 1.094 104 V CA -1.148 61.276 62.300 0.208 0.000 1.000 104 V CB 1.754 33.678 31.823 0.168 0.000 1.060 104 V HN 0.983 nan 8.190 nan 0.000 0.443 105 R N 1.521 122.130 120.500 0.183 0.000 2.621 105 R HA 0.710 5.050 4.340 0.001 0.000 0.284 105 R C -1.544 174.819 176.300 0.104 0.000 0.998 105 R CA -0.620 55.573 56.100 0.155 0.000 0.895 105 R CB 2.351 32.739 30.300 0.145 0.000 1.195 105 R HN 0.799 nan 8.270 nan 0.000 0.450 106 V N 3.642 123.603 119.914 0.079 0.000 2.585 106 V HA 0.030 4.151 4.120 0.001 0.000 0.296 106 V C 1.222 177.348 176.094 0.054 0.000 1.035 106 V CA 0.999 63.336 62.300 0.061 0.000 1.084 106 V CB 1.189 33.038 31.823 0.043 0.000 0.953 106 V HN 1.086 nan 8.190 nan 0.000 0.483 107 T N 1.181 115.765 114.554 0.050 0.000 2.969 107 T HA 0.288 4.639 4.350 0.001 0.000 0.250 107 T C 0.377 175.096 174.700 0.032 0.000 1.021 107 T CA -0.089 62.035 62.100 0.039 0.000 1.003 107 T CB 0.372 69.261 68.868 0.035 0.000 1.040 107 T HN 0.630 nan 8.240 nan 0.000 0.492 108 Q N 0.974 120.795 119.800 0.035 0.000 2.418 108 Q HA 0.574 4.915 4.340 0.001 0.000 0.282 108 Q C -1.465 174.558 176.000 0.037 0.000 1.044 108 Q CA -1.202 54.620 55.803 0.031 0.000 0.813 108 Q CB 2.559 31.313 28.738 0.026 0.000 1.428 108 Q HN 0.303 nan 8.270 nan 0.000 0.402 109 R N 0.172 120.694 120.500 0.037 0.000 2.673 109 R HA 0.953 5.293 4.340 0.001 0.000 0.281 109 R C -1.528 174.798 176.300 0.044 0.000 0.991 109 R CA -0.636 55.493 56.100 0.047 0.000 0.896 109 R CB 1.922 32.251 30.300 0.048 0.000 1.201 109 R HN 0.706 nan 8.270 nan 0.000 0.457 110 A N 0.394 123.245 122.820 0.052 0.000 2.506 110 A HA 0.878 5.198 4.320 0.001 0.000 0.305 110 A C -0.560 177.045 177.584 0.035 0.000 1.166 110 A CA -0.456 51.603 52.037 0.037 0.000 0.638 110 A CB 1.015 20.030 19.000 0.026 0.000 1.336 110 A HN 1.699 nan 8.150 nan 0.000 0.493 111 G N -1.264 107.539 108.800 0.006 0.000 2.742 111 G HA2 0.462 4.422 3.960 0.001 0.000 0.686 111 G HA3 0.462 4.422 3.960 0.001 0.000 0.686 111 G C -0.599 174.266 174.900 -0.059 0.000 1.220 111 G CA -0.168 44.913 45.100 -0.031 0.000 0.783 111 G HN 1.299 nan 8.290 nan 0.000 0.646 112 T N 4.502 119.018 114.554 -0.065 0.000 2.749 112 T HA 0.538 4.888 4.350 0.001 0.000 0.295 112 T C -1.953 172.680 174.700 -0.113 0.000 0.936 112 T CA -0.547 61.513 62.100 -0.066 0.000 1.060 112 T CB 1.309 70.153 68.868 -0.040 0.000 0.904 112 T HN 0.444 nan 8.240 nan 0.000 0.500 113 P HA 0.074 nan 4.420 nan 0.000 0.262 113 P C -1.577 175.653 177.300 -0.117 0.000 1.182 113 P CA -0.834 62.172 63.100 -0.156 0.000 0.761 113 P CB 0.137 31.784 31.700 -0.089 0.000 0.795 114 P HA 0.128 nan 4.420 nan 0.000 0.261 114 P C 0.252 177.329 177.300 -0.371 0.000 1.352 114 P CA 0.143 63.110 63.100 -0.221 0.000 0.891 114 P CB 0.652 32.266 31.700 -0.145 0.000 1.383 115 R N 0.932 121.250 120.500 -0.302 0.000 2.539 115 R HA 0.205 4.546 4.340 0.001 0.000 0.275 115 R C -0.339 175.675 176.300 -0.476 0.000 1.077 115 R CA -0.189 55.756 56.100 -0.257 0.000 1.097 115 R CB 0.348 30.587 30.300 -0.101 0.000 1.018 115 R HN 0.188 nan 8.270 nan 0.000 0.483 116 H N 2.465 121.541 119.070 0.010 0.000 2.600 116 H HA 0.271 4.827 4.556 0.001 0.000 0.357 116 H C -0.796 174.547 175.328 0.025 0.000 1.106 116 H CA -0.651 55.404 56.048 0.012 0.000 1.193 116 H CB 2.004 31.771 29.762 0.007 0.000 1.594 116 H HN 0.553 nan 8.280 nan 0.000 0.526 117 E N 3.834 124.115 120.200 0.135 0.000 2.235 117 E HA 0.287 4.638 4.350 0.001 0.000 0.252 117 E C -0.607 176.047 176.600 0.089 0.000 0.886 117 E CA -0.466 55.990 56.400 0.094 0.000 0.767 117 E CB 2.158 31.893 29.700 0.058 0.000 1.205 117 E HN 0.381 nan 8.360 nan 0.000 0.421 118 L N 2.445 123.721 121.223 0.087 0.000 2.298 118 L HA 0.359 4.700 4.340 0.001 0.000 0.284 118 L C 0.207 177.120 176.870 0.071 0.000 1.013 118 L CA -0.618 54.264 54.840 0.071 0.000 0.824 118 L CB 1.526 43.620 42.059 0.058 0.000 1.221 118 L HN 0.278 nan 8.230 nan 0.000 0.418 119 T N 2.515 117.106 114.554 0.061 0.000 2.869 119 T HA 0.615 4.965 4.350 0.001 0.000 0.295 119 T C 0.092 174.837 174.700 0.075 0.000 0.987 119 T CA -0.372 61.765 62.100 0.063 0.000 1.109 119 T CB 1.475 70.367 68.868 0.040 0.000 0.932 119 T HN 0.682 nan 8.240 nan 0.000 0.518 120 A N 3.441 126.324 122.820 0.106 0.000 2.449 120 A HA 0.784 5.104 4.320 0.001 0.000 0.302 120 A C -0.256 177.413 177.584 0.142 0.000 1.048 120 A CA -1.165 50.948 52.037 0.127 0.000 0.708 120 A CB 1.380 20.468 19.000 0.148 0.000 1.274 120 A HN 0.918 nan 8.150 nan 0.000 0.410 121 R N 0.281 120.851 120.500 0.116 0.000 2.832 121 R HA 0.735 5.076 4.340 0.001 0.000 0.271 121 R C -0.812 175.566 176.300 0.131 0.000 0.996 121 R CA -0.495 55.662 56.100 0.095 0.000 0.977 121 R CB 1.129 31.457 30.300 0.047 0.000 1.168 121 R HN 0.566 nan 8.270 nan 0.000 0.482 122 C N 3.224 122.601 119.300 0.128 0.000 2.499 122 C HA 0.269 4.730 4.460 0.001 0.000 0.386 122 C C 1.693 176.736 174.990 0.089 0.000 1.293 122 C CA -0.540 58.570 59.018 0.153 0.000 1.884 122 C CB -0.729 27.120 27.740 0.182 0.000 2.509 122 C HN 0.885 nan 8.230 nan 0.000 0.566 123 L N 4.072 125.335 121.223 0.067 0.000 2.307 123 L HA 0.271 4.611 4.340 0.001 0.000 0.211 123 L C 1.088 177.978 176.870 0.034 0.000 1.099 123 L CA 0.600 55.454 54.840 0.024 0.000 0.816 123 L CB -0.463 41.572 42.059 -0.039 0.000 0.952 123 L HN 0.806 nan 8.230 nan 0.000 0.455 124 A N -1.328 121.535 122.820 0.071 0.000 2.608 124 A HA 0.661 4.982 4.320 0.001 0.000 0.292 124 A C -1.083 176.502 177.584 0.001 0.000 1.066 124 A CA -0.286 51.802 52.037 0.084 0.000 0.676 124 A CB 1.858 20.983 19.000 0.208 0.000 1.277 124 A HN -0.123 nan 8.150 nan 0.000 0.413 125 S N -1.110 114.365 115.700 -0.375 0.000 2.596 125 S HA 0.886 5.357 4.470 0.001 0.000 0.270 125 S C -0.501 173.185 174.600 -1.524 0.000 1.155 125 S CA 0.244 57.843 58.200 -1.002 0.000 0.827 125 S CB 1.762 64.687 63.200 -0.457 0.000 1.130 125 S HN 2.480 nan 8.310 nan 0.000 0.467 126 G N 1.222 108.738 108.800 -2.140 0.000 2.673 126 G HA2 0.572 4.533 3.960 0.001 0.000 0.292 126 G HA3 0.572 4.533 3.960 0.001 0.000 0.292 126 G C -2.175 172.144 174.900 -0.968 0.000 1.450 126 G CA -0.695 43.651 45.100 -1.256 0.000 0.837 126 G HN 0.746 nan 8.290 nan 0.000 0.505 127 L N 0.944 121.893 121.223 -0.457 0.000 2.322 127 L HA 0.640 4.980 4.340 0.001 0.000 0.279 127 L C 0.507 177.323 176.870 -0.090 0.000 1.036 127 L CA -0.734 53.911 54.840 -0.325 0.000 0.807 127 L CB 1.828 43.741 42.059 -0.244 0.000 1.226 127 L HN 0.404 nan 8.230 nan 0.000 0.433 128 V N -0.514 119.387 119.914 -0.021 0.000 4.535 128 V HA 0.240 4.360 4.120 0.001 0.000 0.173 128 V C -0.343 175.814 176.094 0.104 0.000 1.036 128 V CA -0.131 62.225 62.300 0.093 0.000 1.412 128 V CB 0.444 32.369 31.823 0.169 0.000 1.991 128 V HN 0.643 nan 8.190 nan 0.000 0.469 129 D N 1.111 121.600 120.400 0.149 0.000 2.294 129 D HA 0.412 5.052 4.640 0.001 0.000 0.250 129 D C -2.610 173.849 176.300 0.264 0.000 1.058 129 D CA -1.533 52.563 54.000 0.160 0.000 0.950 129 D CB 0.968 41.844 40.800 0.127 0.000 1.158 129 D HN 0.168 nan 8.370 nan 0.000 0.453 130 P HA 0.094 nan 4.420 nan 0.000 0.269 130 P C -0.516 176.848 177.300 0.107 0.000 1.215 130 P CA -0.210 62.982 63.100 0.154 0.000 0.780 130 P CB 0.378 32.120 31.700 0.070 0.000 0.898 131 F N 2.519 122.335 119.950 -0.225 0.000 2.410 131 F HA 0.231 4.758 4.527 0.000 0.000 0.348 131 F C 1.428 177.175 175.800 -0.088 0.000 1.106 131 F CA -0.448 57.422 58.000 -0.217 0.000 1.163 131 F CB 0.570 39.258 39.000 -0.520 0.000 1.129 131 F HN 0.297 nan 8.300 nan 0.000 0.516 132 F N 4.359 124.137 119.950 -0.286 0.000 2.095 132 F HA 0.186 4.714 4.527 0.001 0.000 0.298 132 F C 1.087 176.913 175.800 0.044 0.000 1.104 132 F CA 1.799 59.730 58.000 -0.115 0.000 1.232 132 F CB -0.594 38.298 39.000 -0.178 0.000 0.987 132 F HN 0.650 nan 8.300 nan 0.000 0.475 133 G N -1.499 107.441 108.800 0.232 0.000 2.343 133 G HA2 -0.002 3.958 3.960 0.001 0.000 0.465 133 G HA3 -0.002 3.958 3.960 0.001 0.000 0.465 133 G C -1.204 173.955 174.900 0.431 0.000 1.282 133 G CA -0.788 44.398 45.100 0.144 0.000 0.996 133 G HN 0.126 nan 8.290 nan 0.000 0.521 134 F N 1.940 122.073 119.950 0.304 0.000 2.572 134 F HA 0.435 4.963 4.527 0.002 0.000 0.370 134 F C 1.118 177.047 175.800 0.214 0.000 1.103 134 F CA -0.155 58.067 58.000 0.371 0.000 1.286 134 F CB 0.820 40.000 39.000 0.301 0.000 1.105 134 F HN 0.543 nan 8.300 nan 0.000 0.583 135 N N 3.402 122.143 118.700 0.068 0.000 2.478 135 N HA 0.192 4.932 4.740 0.001 0.000 0.291 135 N C 0.456 175.615 175.510 -0.585 0.000 1.090 135 N CA -0.505 52.490 53.050 -0.093 0.000 0.911 135 N CB 1.173 39.672 38.487 0.020 0.000 1.546 135 N HN 0.590 nan 8.380 nan 0.000 0.500 136 R N 1.729 122.046 120.500 -0.305 0.000 2.115 136 R HA -0.050 4.291 4.340 0.001 0.000 0.230 136 R C 1.947 178.158 176.300 -0.148 0.000 1.111 136 R CA 1.818 57.778 56.100 -0.232 0.000 0.976 136 R CB -0.036 30.229 30.300 -0.059 0.000 0.870 136 R HN 0.617 nan 8.270 nan 0.000 0.445 137 A N 1.670 124.416 122.820 -0.124 0.000 1.877 137 A HA -0.186 4.134 4.320 0.001 0.000 0.216 137 A C 1.880 179.431 177.584 -0.056 0.000 1.186 137 A CA 1.350 53.343 52.037 -0.074 0.000 0.620 137 A CB -0.242 18.710 19.000 -0.079 0.000 0.822 137 A HN 0.187 nan 8.150 nan 0.000 0.443 138 K N -0.917 119.431 120.400 -0.087 0.000 2.063 138 K HA -0.181 4.139 4.320 0.001 0.000 0.208 138 K C 1.863 178.550 176.600 0.144 0.000 1.048 138 K CA 1.764 58.056 56.287 0.010 0.000 0.928 138 K CB -0.426 32.094 32.500 0.033 0.000 0.713 138 K HN 0.775 nan 8.250 nan 0.000 0.442 139 H N -0.185 118.929 119.070 0.072 0.000 2.353 139 H HA -0.074 4.482 4.556 0.000 0.000 0.300 139 H C 2.166 177.518 175.328 0.039 0.000 1.090 139 H CA 0.682 56.771 56.048 0.068 0.000 1.327 139 H CB 0.020 29.816 29.762 0.057 0.000 1.383 139 H HN 0.272 nan 8.280 nan 0.000 0.508 140 A N 0.781 123.685 122.820 0.139 0.000 1.968 140 A HA -0.085 4.236 4.320 0.001 0.000 0.217 140 A C 2.588 180.206 177.584 0.056 0.000 1.169 140 A CA 0.970 53.053 52.037 0.077 0.000 0.638 140 A CB -0.624 18.403 19.000 0.044 0.000 0.812 140 A HN 0.193 nan 8.150 nan 0.000 0.446 141 V N 0.343 120.286 119.914 0.049 0.000 2.287 141 V HA -0.302 3.819 4.120 0.001 0.000 0.248 141 V C 2.417 178.537 176.094 0.043 0.000 1.053 141 V CA 2.198 64.519 62.300 0.034 0.000 1.027 141 V CB -0.671 31.164 31.823 0.020 0.000 0.646 141 V HN 0.596 nan 8.190 nan 0.000 0.447 142 I N -0.409 120.202 120.570 0.069 0.000 2.163 142 I HA -0.204 3.966 4.170 0.001 0.000 0.243 142 I C 2.648 178.794 176.117 0.048 0.000 1.085 142 I CA 1.366 62.705 61.300 0.064 0.000 1.347 142 I CB -0.460 37.595 38.000 0.092 0.000 1.044 142 I HN 0.299 nan 8.210 nan 0.000 0.408 143 E N 0.922 121.155 120.200 0.053 0.000 2.077 143 E HA -0.207 4.143 4.350 0.001 0.000 0.193 143 E C 2.321 178.940 176.600 0.031 0.000 0.989 143 E CA 1.551 57.974 56.400 0.039 0.000 0.800 143 E CB -0.375 29.349 29.700 0.040 0.000 0.746 143 E HN 0.529 nan 8.360 nan 0.000 0.452 144 A N 1.290 124.128 122.820 0.031 0.000 1.898 144 A HA -0.003 4.317 4.320 0.001 0.000 0.216 144 A C 2.406 180.003 177.584 0.022 0.000 1.181 144 A CA 1.847 53.900 52.037 0.026 0.000 0.620 144 A CB -0.497 18.518 19.000 0.024 0.000 0.819 144 A HN 0.259 nan 8.150 nan 0.000 0.442 145 A N -0.504 122.325 122.820 0.014 0.000 1.902 145 A HA 0.013 4.333 4.320 0.001 0.000 0.217 145 A C 2.223 179.805 177.584 -0.005 0.000 1.181 145 A CA 1.732 53.767 52.037 -0.003 0.000 0.623 145 A CB -0.915 18.078 19.000 -0.011 0.000 0.818 145 A HN 0.354 nan 8.150 nan 0.000 0.443 146 V N -0.092 119.826 119.914 0.006 0.000 2.295 146 V HA -0.267 3.854 4.120 0.001 0.000 0.246 146 V C 3.076 179.176 176.094 0.010 0.000 1.049 146 V CA 2.014 64.317 62.300 0.005 0.000 1.024 146 V CB -1.227 30.604 31.823 0.013 0.000 0.648 146 V HN 0.618 nan 8.190 nan 0.000 0.447 147 A N -0.125 122.707 122.820 0.020 0.000 1.940 147 A HA -0.112 4.208 4.320 0.001 0.000 0.219 147 A C 2.295 179.902 177.584 0.037 0.000 1.176 147 A CA 2.068 54.121 52.037 0.027 0.000 0.631 147 A CB -0.669 18.348 19.000 0.027 0.000 0.814 147 A HN 0.607 nan 8.150 nan 0.000 0.446 148 A N -0.840 122.010 122.820 0.049 0.000 2.167 148 A HA 0.143 4.463 4.320 0.001 0.000 0.214 148 A C 1.836 179.498 177.584 0.131 0.000 1.151 148 A CA 1.792 53.889 52.037 0.100 0.000 0.735 148 A CB -0.604 18.472 19.000 0.127 0.000 0.802 148 A HN 0.773 nan 8.150 nan 0.000 0.467 149 T N -3.219 111.365 114.554 0.050 0.000 3.200 149 T HA 0.328 4.679 4.350 0.001 0.000 0.284 149 T C 0.445 175.136 174.700 -0.015 0.000 1.009 149 T CA -0.577 61.537 62.100 0.024 0.000 0.907 149 T CB -0.144 68.689 68.868 -0.060 0.000 1.120 149 T HN 0.328 nan 8.240 nan 0.000 0.534 150 R N 0.522 121.020 120.500 -0.004 0.000 2.679 150 R HA 0.289 4.629 4.340 0.001 0.000 0.268 150 R C 0.876 177.137 176.300 -0.065 0.000 1.044 150 R CA -0.508 55.577 56.100 -0.026 0.000 1.105 150 R CB 0.453 30.761 30.300 0.014 0.000 0.989 150 R HN 0.072 nan 8.270 nan 0.000 0.447 151 L N 1.744 122.884 121.223 -0.139 0.000 2.042 151 L HA -0.169 4.171 4.340 0.001 0.000 0.210 151 L C 0.521 177.182 176.870 -0.347 0.000 1.076 151 L CA 1.804 56.479 54.840 -0.275 0.000 0.749 151 L CB -0.495 41.341 42.059 -0.372 0.000 0.893 151 L HN 0.544 nan 8.230 nan 0.000 0.432 152 H N -1.005 118.063 119.070 -0.004 0.000 2.504 152 H HA 0.350 4.906 4.556 0.001 0.000 0.322 152 H C -0.303 175.027 175.328 0.003 0.000 1.055 152 H CA -0.965 55.085 56.048 0.004 0.000 1.231 152 H CB 0.727 30.493 29.762 0.007 0.000 1.417 152 H HN -0.120 nan 8.280 nan 0.000 0.472 153 L N 4.040 125.323 121.223 0.100 0.000 2.485 153 L HA 0.010 4.351 4.340 0.001 0.000 0.275 153 L C 0.408 177.313 176.870 0.059 0.000 1.207 153 L CA 0.279 55.153 54.840 0.057 0.000 0.855 153 L CB 0.217 42.296 42.059 0.034 0.000 1.114 153 L HN 0.536 nan 8.230 nan 0.000 0.485 154 L N 4.003 125.251 121.223 0.042 0.000 2.436 154 L HA 0.233 4.573 4.340 0.001 0.000 0.265 154 L C -1.882 175.002 176.870 0.024 0.000 1.168 154 L CA -1.757 53.103 54.840 0.033 0.000 0.815 154 L CB 0.315 42.391 42.059 0.028 0.000 1.109 154 L HN 0.401 nan 8.230 nan 0.000 0.462 155 P HA 0.003 nan 4.420 nan 0.000 0.265 155 P C -2.001 175.306 177.300 0.011 0.000 1.187 155 P CA -0.869 62.239 63.100 0.013 0.000 0.766 155 P CB 0.024 31.730 31.700 0.010 0.000 0.820 156 P HA -0.255 nan 4.420 nan 0.000 0.216 156 P C 1.398 178.702 177.300 0.007 0.000 1.154 156 P CA 1.686 64.789 63.100 0.006 0.000 0.865 156 P CB -0.233 31.469 31.700 0.003 0.000 0.789 157 E N 0.803 121.006 120.200 0.007 0.000 2.110 157 E HA -0.217 4.133 4.350 0.001 0.000 0.193 157 E C 1.674 178.279 176.600 0.008 0.000 0.988 157 E CA 1.336 57.739 56.400 0.006 0.000 0.804 157 E CB -0.951 28.752 29.700 0.005 0.000 0.745 157 E HN 0.386 nan 8.360 nan 0.000 0.458 158 E N 0.393 120.599 120.200 0.010 0.000 2.046 158 E HA -0.104 4.247 4.350 0.001 0.000 0.190 158 E C 2.203 178.812 176.600 0.014 0.000 0.982 158 E CA 0.851 57.258 56.400 0.012 0.000 0.800 158 E CB -0.207 29.501 29.700 0.014 0.000 0.756 158 E HN 0.188 nan 8.360 nan 0.000 0.449 159 I N 1.841 122.421 120.570 0.016 0.000 2.315 159 I HA -0.209 3.961 4.170 0.001 0.000 0.248 159 I C 1.947 178.074 176.117 0.016 0.000 1.117 159 I CA 1.485 62.796 61.300 0.018 0.000 1.404 159 I CB -0.099 37.913 38.000 0.020 0.000 1.071 159 I HN -0.080 nan 8.210 nan 0.000 0.419 160 E N 0.437 120.644 120.200 0.012 0.000 2.110 160 E HA -0.289 4.062 4.350 0.001 0.000 0.193 160 E C 2.072 178.678 176.600 0.010 0.000 0.988 160 E CA 1.373 57.779 56.400 0.010 0.000 0.804 160 E CB -0.368 29.337 29.700 0.007 0.000 0.745 160 E HN 0.696 nan 8.360 nan 0.000 0.458 161 E N 0.680 120.887 120.200 0.011 0.000 2.058 161 E HA -0.200 4.151 4.350 0.001 0.000 0.194 161 E C 1.721 178.329 176.600 0.013 0.000 0.997 161 E CA 1.070 57.477 56.400 0.011 0.000 0.801 161 E CB 0.184 29.890 29.700 0.010 0.000 0.746 161 E HN 0.092 nan 8.360 nan 0.000 0.450 162 E N 0.534 120.743 120.200 0.015 0.000 2.110 162 E HA -0.174 4.176 4.350 0.001 0.000 0.193 162 E C 2.326 178.937 176.600 0.018 0.000 0.988 162 E CA 0.782 57.193 56.400 0.018 0.000 0.804 162 E CB -0.215 29.497 29.700 0.021 0.000 0.745 162 E HN 0.423 nan 8.360 nan 0.000 0.458 163 L N 0.609 121.842 121.223 0.017 0.000 2.093 163 L HA -0.158 4.183 4.340 0.001 0.000 0.208 163 L C 2.553 179.430 176.870 0.012 0.000 1.085 163 L CA 1.033 55.883 54.840 0.015 0.000 0.755 163 L CB -0.266 41.803 42.059 0.015 0.000 0.904 163 L HN 0.061 nan 8.230 nan 0.000 0.435 164 E N 0.689 120.895 120.200 0.010 0.000 2.072 164 E HA -0.176 4.174 4.350 0.001 0.000 0.191 164 E C 2.256 178.861 176.600 0.008 0.000 0.985 164 E CA 1.268 57.672 56.400 0.008 0.000 0.801 164 E CB 0.048 29.752 29.700 0.007 0.000 0.750 164 E HN 0.197 nan 8.360 nan 0.000 0.452 165 R N -0.221 120.285 120.500 0.011 0.000 2.096 165 R HA -0.052 4.288 4.340 0.001 0.000 0.235 165 R C 2.334 178.641 176.300 0.012 0.000 1.127 165 R CA 1.246 57.353 56.100 0.012 0.000 0.968 165 R CB -0.389 29.921 30.300 0.015 0.000 0.861 165 R HN 0.238 nan 8.270 nan 0.000 0.440 166 A N 1.024 123.853 122.820 0.014 0.000 1.898 166 A HA -0.182 4.139 4.320 0.001 0.000 0.216 166 A C 2.112 179.699 177.584 0.004 0.000 1.181 166 A CA 1.272 53.316 52.037 0.012 0.000 0.620 166 A CB -0.478 18.531 19.000 0.014 0.000 0.819 166 A HN 0.234 nan 8.150 nan 0.000 0.442 167 R N -0.329 120.173 120.500 0.004 0.000 2.083 167 R HA -0.136 4.205 4.340 0.001 0.000 0.237 167 R C 1.893 178.192 176.300 -0.002 0.000 1.137 167 R CA 1.816 57.916 56.100 0.000 0.000 0.951 167 R CB -0.323 29.978 30.300 0.001 0.000 0.851 167 R HN 0.454 nan 8.270 nan 0.000 0.434 168 I N 0.923 121.494 120.570 0.001 0.000 2.142 168 I HA -0.216 3.954 4.170 0.001 0.000 0.240 168 I C 2.576 178.692 176.117 -0.002 0.000 1.078 168 I CA 1.550 62.850 61.300 0.000 0.000 1.343 168 I CB -1.423 36.579 38.000 0.003 0.000 1.046 168 I HN 0.297 nan 8.210 nan 0.000 0.405 169 A N 0.943 123.762 122.820 -0.001 0.000 1.933 169 A HA -0.181 4.140 4.320 0.001 0.000 0.218 169 A C 2.343 179.916 177.584 -0.017 0.000 1.175 169 A CA 1.464 53.498 52.037 -0.006 0.000 0.628 169 A CB -0.746 18.253 19.000 -0.001 0.000 0.814 169 A HN 0.401 nan 8.150 nan 0.000 0.444 170 I N -0.893 119.667 120.570 -0.017 0.000 2.252 170 I HA -0.229 3.942 4.170 0.001 0.000 0.245 170 I C 2.497 178.600 176.117 -0.024 0.000 1.102 170 I CA 1.507 62.791 61.300 -0.026 0.000 1.385 170 I CB -0.375 37.611 38.000 -0.024 0.000 1.064 170 I HN 0.392 nan 8.210 nan 0.000 0.414 171 E N 0.881 121.072 120.200 -0.015 0.000 2.085 171 E HA -0.234 4.117 4.350 0.001 0.000 0.194 171 E C 2.139 178.733 176.600 -0.011 0.000 0.994 171 E CA 1.250 57.642 56.400 -0.013 0.000 0.801 171 E CB 0.098 29.793 29.700 -0.008 0.000 0.743 171 E HN 0.385 nan 8.360 nan 0.000 0.453 172 K N -0.847 119.547 120.400 -0.009 0.000 2.167 172 K HA -0.041 4.280 4.320 0.001 0.000 0.203 172 K C 1.799 178.395 176.600 -0.006 0.000 1.052 172 K CA 1.617 57.901 56.287 -0.005 0.000 0.956 172 K CB 0.312 32.811 32.500 -0.002 0.000 0.735 172 K HN 0.202 nan 8.250 nan 0.000 0.451 173 T N -3.856 110.688 114.554 -0.017 0.000 3.130 173 T HA 0.193 4.544 4.350 0.001 0.000 0.288 173 T C 0.565 175.236 174.700 -0.049 0.000 0.936 173 T CA -0.321 61.768 62.100 -0.018 0.000 0.897 173 T CB 0.780 69.639 68.868 -0.015 0.000 1.178 173 T HN 0.080 nan 8.240 nan 0.000 0.543 174 G N -0.183 108.581 108.800 -0.059 0.000 2.552 174 G HA2 0.714 4.675 3.960 0.001 0.000 0.318 174 G HA3 0.714 4.675 3.960 0.001 0.000 0.318 174 G C -0.046 174.800 174.900 -0.089 0.000 1.240 174 G CA -0.378 44.668 45.100 -0.091 0.000 1.002 174 G HN 0.523 nan 8.290 nan 0.000 0.493 175 G N -1.608 107.126 108.800 -0.111 0.000 3.175 175 G HA2 0.441 4.402 3.960 0.001 0.000 0.255 175 G HA3 0.441 4.402 3.960 0.001 0.000 0.255 175 G C 0.502 175.357 174.900 -0.075 0.000 1.352 175 G CA 0.079 45.123 45.100 -0.095 0.000 1.037 175 G HN 0.520 nan 8.290 nan 0.000 0.556 176 E N -0.196 119.966 120.200 -0.065 0.000 2.085 176 E HA -0.045 4.306 4.350 0.001 0.000 0.194 176 E C -0.272 176.297 176.600 -0.053 0.000 0.994 176 E CA 1.838 58.208 56.400 -0.050 0.000 0.801 176 E CB -0.810 28.865 29.700 -0.042 0.000 0.743 176 E HN 0.240 nan 8.360 nan 0.000 0.453 177 P HA -0.098 nan 4.420 nan 0.000 0.218 177 P C 0.632 177.898 177.300 -0.057 0.000 1.148 177 P CA 1.443 64.506 63.100 -0.062 0.000 0.822 177 P CB 0.057 31.711 31.700 -0.077 0.000 0.784 178 E N -0.841 119.319 120.200 -0.067 0.000 2.107 178 E HA -0.075 4.276 4.350 0.001 0.000 0.191 178 E C 2.103 178.681 176.600 -0.038 0.000 0.982 178 E CA 0.833 57.201 56.400 -0.054 0.000 0.809 178 E CB -0.478 29.181 29.700 -0.068 0.000 0.756 178 E HN 0.167 nan 8.360 nan 0.000 0.459 179 R N 0.516 120.993 120.500 -0.038 0.000 2.073 179 R HA -0.163 4.178 4.340 0.001 0.000 0.234 179 R C 2.371 178.658 176.300 -0.021 0.000 1.134 179 R CA 1.540 57.624 56.100 -0.027 0.000 0.952 179 R CB -0.251 30.033 30.300 -0.027 0.000 0.850 179 R HN 0.273 nan 8.270 nan 0.000 0.433 180 E N 0.596 120.781 120.200 -0.025 0.000 2.085 180 E HA -0.208 4.143 4.350 0.001 0.000 0.194 180 E C 1.954 178.543 176.600 -0.017 0.000 0.994 180 E CA 1.232 57.620 56.400 -0.020 0.000 0.801 180 E CB -0.043 29.643 29.700 -0.024 0.000 0.743 180 E HN 0.354 nan 8.360 nan 0.000 0.453 181 A N 1.141 123.948 122.820 -0.021 0.000 1.883 181 A HA -0.205 4.116 4.320 0.001 0.000 0.217 181 A C 2.160 179.739 177.584 -0.008 0.000 1.186 181 A CA 1.530 53.557 52.037 -0.017 0.000 0.624 181 A CB -0.770 18.219 19.000 -0.019 0.000 0.822 181 A HN 0.397 nan 8.150 nan 0.000 0.444 182 L N -0.632 120.587 121.223 -0.007 0.000 2.046 182 L HA -0.175 4.165 4.340 0.001 0.000 0.208 182 L C 2.404 179.277 176.870 0.006 0.000 1.077 182 L CA 2.110 56.951 54.840 0.001 0.000 0.747 182 L CB -0.674 41.384 42.059 -0.001 0.000 0.896 182 L HN 0.351 nan 8.230 nan 0.000 0.432 183 Q N -0.360 119.441 119.800 0.001 0.000 2.096 183 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 183 Q C 2.347 178.355 176.000 0.013 0.000 0.982 183 Q CA 1.916 57.722 55.803 0.005 0.000 0.850 183 Q CB -0.544 28.194 28.738 -0.000 0.000 0.901 183 Q HN 0.547 nan 8.270 nan 0.000 0.422 184 L N -0.215 121.014 121.223 0.009 0.000 2.083 184 L HA -0.153 4.187 4.340 0.001 0.000 0.209 184 L C 2.369 179.262 176.870 0.038 0.000 1.083 184 L CA 0.820 55.670 54.840 0.017 0.000 0.752 184 L CB -0.428 41.631 42.059 -0.001 0.000 0.899 184 L HN 0.157 nan 8.230 nan 0.000 0.433 185 I N -0.650 119.938 120.570 0.030 0.000 2.252 185 I HA -0.243 3.927 4.170 0.001 0.000 0.245 185 I C 2.759 178.924 176.117 0.080 0.000 1.102 185 I CA 1.083 62.415 61.300 0.053 0.000 1.385 185 I CB -0.295 37.722 38.000 0.028 0.000 1.064 185 I HN 0.166 nan 8.210 nan 0.000 0.414 186 R N 0.348 120.876 120.500 0.047 0.000 2.091 186 R HA -0.214 4.127 4.340 0.001 0.000 0.238 186 R C 2.438 178.761 176.300 0.039 0.000 1.136 186 R CA 1.504 57.626 56.100 0.037 0.000 0.959 186 R CB -0.428 29.884 30.300 0.021 0.000 0.856 186 R HN 0.340 nan 8.270 nan 0.000 0.437 187 R N -0.118 120.410 120.500 0.047 0.000 2.073 187 R HA -0.202 4.139 4.340 0.001 0.000 0.234 187 R C 2.217 178.551 176.300 0.057 0.000 1.134 187 R CA 1.930 58.055 56.100 0.042 0.000 0.952 187 R CB -0.322 30.003 30.300 0.042 0.000 0.850 187 R HN 0.293 nan 8.270 nan 0.000 0.433 188 H N -0.148 118.919 119.070 -0.005 0.000 2.352 188 H HA -0.075 4.481 4.556 0.001 0.000 0.299 188 H C 1.835 177.160 175.328 -0.005 0.000 1.097 188 H CA 2.097 58.141 56.048 -0.006 0.000 1.311 188 H CB -0.089 29.668 29.762 -0.007 0.000 1.377 188 H HN 0.040 nan 8.280 nan 0.000 0.504 189 V N 0.713 120.627 119.914 0.001 0.000 2.343 189 V HA -0.238 3.883 4.120 0.001 0.000 0.247 189 V C 2.562 178.612 176.094 -0.073 0.000 1.051 189 V CA 2.153 64.425 62.300 -0.046 0.000 1.036 189 V CB -0.432 31.400 31.823 0.016 0.000 0.654 189 V HN 0.423 nan 8.190 nan 0.000 0.451 190 R N -0.105 120.368 120.500 -0.044 0.000 2.081 190 R HA -0.163 4.178 4.340 0.001 0.000 0.235 190 R C 2.229 178.492 176.300 -0.061 0.000 1.131 190 R CA 1.679 57.755 56.100 -0.039 0.000 0.960 190 R CB -0.268 30.020 30.300 -0.019 0.000 0.856 190 R HN 0.620 nan 8.270 nan 0.000 0.436 191 E N -0.162 119.987 120.200 -0.086 0.000 2.347 191 E HA -0.042 4.309 4.350 0.001 0.000 0.196 191 E C 1.346 177.864 176.600 -0.136 0.000 1.008 191 E CA 0.656 56.999 56.400 -0.095 0.000 0.852 191 E CB 0.238 29.890 29.700 -0.080 0.000 0.783 191 E HN 0.146 nan 8.360 nan 0.000 0.505 192 S N 0.188 115.769 115.700 -0.197 0.000 2.575 192 S HA 0.028 4.499 4.470 0.001 0.000 0.215 192 S C 0.637 175.177 174.600 -0.100 0.000 0.966 192 S CA -0.037 58.050 58.200 -0.190 0.000 0.911 192 S CB 0.274 63.300 63.200 -0.290 0.000 0.780 192 S HN 0.229 nan 8.310 nan 0.000 0.514 193 S N 0.000 115.655 115.700 -0.075 0.000 2.498 193 S HA 0.000 4.471 4.470 0.001 0.000 0.327 193 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 193 S CB 0.000 63.179 63.200 -0.034 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517