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 1aj7_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASYPRTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 54.004 54.000 0.007 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 2.203 122.761 120.570 -0.019 0.000 2.312 2 I HA -0.027 nan 4.170 nan 0.000 0.291 2 I C -0.696 175.407 176.117 -0.023 0.000 1.031 2 I CA -0.270 61.013 61.300 -0.027 0.000 1.293 2 I CB 0.592 38.558 38.000 -0.057 0.000 1.403 2 I HN 0.304 8.497 8.210 -0.029 0.000 0.484 3 Q N 8.358 128.156 119.800 -0.005 0.000 2.286 3 Q HA 0.183 nan 4.340 nan 0.000 0.257 3 Q C -1.330 174.672 176.000 0.004 0.000 0.941 3 Q CA -0.241 55.566 55.803 0.008 0.000 0.912 3 Q CB 0.866 29.617 28.738 0.021 0.000 1.192 3 Q HN 0.428 8.698 8.270 -0.000 0.000 0.410 4 M N 4.001 123.606 119.600 0.008 0.000 2.047 4 M HA 0.410 nan 4.480 nan 0.000 0.342 4 M C -0.366 175.960 176.300 0.043 0.000 1.058 4 M CA -1.911 53.391 55.300 0.003 0.000 0.991 4 M CB -0.351 32.229 32.600 -0.033 0.000 1.474 4 M HN 0.515 8.818 8.290 0.021 0.000 0.419 5 T N 8.104 122.690 114.554 0.053 0.000 2.738 5 T HA 0.254 nan 4.350 nan 0.000 0.298 5 T C -1.310 173.444 174.700 0.090 0.000 0.962 5 T CA -0.243 61.898 62.100 0.068 0.000 0.972 5 T CB -0.057 68.847 68.868 0.060 0.000 0.928 5 T HN 0.532 8.802 8.240 0.049 0.000 0.474 6 Q N 7.668 127.529 119.800 0.101 0.000 2.271 6 Q HA 0.523 nan 4.340 nan 0.000 0.258 6 Q C -1.435 174.628 176.000 0.106 0.000 0.936 6 Q CA -0.993 54.889 55.803 0.131 0.000 0.909 6 Q CB 2.011 30.839 28.738 0.150 0.000 1.253 6 Q HN 0.462 8.788 8.270 0.094 0.000 0.440 7 S N 5.040 120.806 115.700 0.109 0.000 2.546 7 S HA 0.677 nan 4.470 nan 0.000 0.274 7 S C -2.445 172.194 174.600 0.065 0.000 1.121 7 S CA -2.983 55.262 58.200 0.075 0.000 0.887 7 S CB 1.649 64.887 63.200 0.063 0.000 1.094 7 S HN 0.461 8.854 8.310 0.138 0.000 0.474 8 P HA 0.406 nan 4.420 nan 0.000 0.279 8 P C -1.404 175.919 177.300 0.039 0.000 1.276 8 P CA -1.155 61.968 63.100 0.039 0.000 0.801 8 P CB 1.492 33.210 31.700 0.030 0.000 1.127 9 S N -1.684 114.038 115.700 0.036 0.000 2.387 9 S HA -0.117 nan 4.470 nan 0.000 0.226 9 S C 0.192 174.805 174.600 0.022 0.000 1.026 9 S CA 2.321 60.539 58.200 0.029 0.000 0.972 9 S CB 0.215 63.434 63.200 0.033 0.000 0.814 9 S HN 0.168 8.500 8.310 0.036 0.000 0.477 10 S N -0.921 114.798 115.700 0.030 0.000 2.541 10 S HA 0.702 nan 4.470 nan 0.000 0.280 10 S C -1.840 172.784 174.600 0.040 0.000 1.112 10 S CA -0.731 57.492 58.200 0.037 0.000 0.925 10 S CB 2.518 65.747 63.200 0.049 0.000 1.067 10 S HN -0.723 7.607 8.310 0.033 0.000 0.479 11 L N 4.095 125.346 121.223 0.047 0.000 2.470 11 L HA 0.398 nan 4.340 nan 0.000 0.268 11 L C -2.567 174.344 176.870 0.068 0.000 0.964 11 L CA -0.351 54.514 54.840 0.042 0.000 0.839 11 L CB 4.638 46.707 42.059 0.016 0.000 1.276 11 L HN 0.933 9.195 8.230 0.053 0.000 0.403 12 S N 5.508 121.251 115.700 0.071 0.000 2.449 12 S HA 0.673 nan 4.470 nan 0.000 0.310 12 S C -1.660 172.981 174.600 0.069 0.000 1.096 12 S CA -1.567 56.691 58.200 0.096 0.000 1.095 12 S CB 1.141 64.406 63.200 0.108 0.000 1.007 12 S HN 0.282 8.626 8.310 0.056 0.000 0.474 13 A N 6.777 129.639 122.820 0.069 0.000 2.515 13 A HA 0.451 nan 4.320 nan 0.000 0.298 13 A C -1.721 175.879 177.584 0.027 0.000 1.059 13 A CA -0.969 51.089 52.037 0.035 0.000 0.698 13 A CB 3.489 22.495 19.000 0.009 0.000 1.289 13 A HN 0.659 8.865 8.150 0.093 0.000 0.404 14 S N 0.985 116.690 115.700 0.009 0.000 2.603 14 S HA 0.408 nan 4.470 nan 0.000 0.268 14 S C 0.044 174.628 174.600 -0.027 0.000 1.317 14 S CA 0.059 58.252 58.200 -0.010 0.000 1.012 14 S CB 0.664 63.859 63.200 -0.009 0.000 0.926 14 S HN 0.299 8.613 8.310 0.007 0.000 0.539 15 L N 1.020 122.216 121.223 -0.044 0.000 2.490 15 L HA -0.368 nan 4.340 nan 0.000 0.274 15 L C 1.058 177.900 176.870 -0.047 0.000 1.201 15 L CA 2.048 56.859 54.840 -0.049 0.000 0.869 15 L CB -0.264 41.758 42.059 -0.062 0.000 1.123 15 L HN -0.155 8.041 8.230 -0.056 0.000 0.484 16 G N 2.027 110.796 108.800 -0.053 0.000 2.199 16 G HA2 -0.469 nan 3.960 nan 0.000 0.254 16 G HA3 -0.469 nan 3.960 nan 0.000 0.254 16 G C -0.645 174.220 174.900 -0.057 0.000 0.982 16 G CA -0.368 44.699 45.100 -0.055 0.000 0.632 16 G HN 0.697 8.833 8.290 -0.057 0.120 0.529 17 E N 1.167 121.334 120.200 -0.055 0.000 2.373 17 E HA -0.027 nan 4.350 nan 0.000 0.263 17 E C -1.010 175.544 176.600 -0.077 0.000 1.073 17 E CA -1.029 55.338 56.400 -0.055 0.000 0.894 17 E CB 1.532 31.207 29.700 -0.041 0.000 1.008 17 E HN -0.644 7.602 8.360 -0.050 0.084 0.420 18 R N 4.120 124.575 120.500 -0.075 0.000 2.198 18 R HA 0.310 nan 4.340 nan 0.000 0.339 18 R C -0.670 175.574 176.300 -0.094 0.000 1.020 18 R CA -0.519 55.524 56.100 -0.094 0.000 0.864 18 R CB 0.607 30.859 30.300 -0.080 0.000 1.105 18 R HN 0.096 8.329 8.270 -0.061 0.000 0.463 19 V N 2.642 122.483 119.914 -0.122 0.000 2.919 19 V HA 0.613 nan 4.120 nan 0.000 0.316 19 V C -1.921 174.080 176.094 -0.156 0.000 1.077 19 V CA -2.825 59.402 62.300 -0.121 0.000 0.977 19 V CB 3.278 35.030 31.823 -0.118 0.000 1.039 19 V HN 0.499 8.599 8.190 -0.150 0.000 0.441 20 S N 1.405 117.021 115.700 -0.140 0.000 2.546 20 S HA 0.794 nan 4.470 nan 0.000 0.274 20 S C -1.337 173.173 174.600 -0.151 0.000 1.121 20 S CA -0.690 57.412 58.200 -0.164 0.000 0.887 20 S CB 2.608 65.739 63.200 -0.115 0.000 1.094 20 S HN 0.023 8.268 8.310 -0.109 0.000 0.474 21 L N 1.713 122.810 121.223 -0.210 0.000 2.354 21 L HA 0.802 nan 4.340 nan 0.000 0.269 21 L C -1.444 175.411 176.870 -0.026 0.000 1.005 21 L CA -1.298 53.464 54.840 -0.130 0.000 0.819 21 L CB 3.459 45.392 42.059 -0.211 0.000 1.311 21 L HN 0.671 8.718 8.230 -0.304 0.000 0.423 22 T N 1.841 116.477 114.554 0.137 0.000 2.907 22 T HA 0.668 nan 4.350 nan 0.000 0.292 22 T C -1.989 172.915 174.700 0.340 0.000 1.043 22 T CA -0.520 61.729 62.100 0.247 0.000 1.003 22 T CB 2.778 71.728 68.868 0.136 0.000 1.084 22 T HN 0.179 8.492 8.240 0.122 0.000 0.483 23 c N 3.208 122.033 118.600 0.375 0.000 2.481 23 c HA 0.637 nan 4.570 nan 0.000 0.324 23 c C -1.965 172.260 174.090 0.225 0.000 1.170 23 c CA -0.577 55.899 56.329 0.244 0.000 1.361 23 c CB 3.307 45.880 42.510 0.105 0.000 1.977 23 c HN 0.876 9.359 8.230 0.423 0.000 0.459 24 R N 4.302 124.892 120.500 0.150 0.000 2.343 24 R HA 0.650 nan 4.340 nan 0.000 0.320 24 R C -1.945 174.416 176.300 0.102 0.000 0.956 24 R CA -1.779 54.407 56.100 0.143 0.000 0.836 24 R CB 2.968 33.326 30.300 0.097 0.000 1.151 24 R HN 0.892 9.121 8.270 0.119 0.112 0.450 25 A N 6.506 129.401 122.820 0.125 0.000 2.363 25 A HA 0.324 nan 4.320 nan 0.000 0.270 25 A C -0.570 177.044 177.584 0.049 0.000 1.121 25 A CA -0.991 51.078 52.037 0.052 0.000 0.800 25 A CB 0.818 19.843 19.000 0.041 0.000 1.052 25 A HN 0.114 8.397 8.150 0.221 0.000 0.493 26 S N 1.672 117.386 115.700 0.023 0.000 2.489 26 S HA -0.193 nan 4.470 nan 0.000 0.228 26 S C 0.166 174.777 174.600 0.019 0.000 0.995 26 S CA 2.130 60.343 58.200 0.023 0.000 0.934 26 S CB 0.533 63.743 63.200 0.016 0.000 0.771 26 S HN 0.365 8.680 8.310 0.009 0.000 0.522 27 Q N -1.239 118.569 119.800 0.013 0.000 2.528 27 Q HA 0.164 nan 4.340 nan 0.000 0.289 27 Q C -1.878 174.135 176.000 0.021 0.000 1.091 27 Q CA -1.191 54.619 55.803 0.011 0.000 0.797 27 Q CB 3.050 31.785 28.738 -0.005 0.000 1.466 27 Q HN -0.876 7.346 8.270 0.008 0.053 0.436 28 E N 0.641 120.854 120.200 0.022 0.000 2.299 28 E HA -0.033 nan 4.350 nan 0.000 0.272 28 E C -0.121 176.494 176.600 0.026 0.000 1.043 28 E CA 0.276 56.697 56.400 0.036 0.000 0.895 28 E CB 0.103 29.820 29.700 0.029 0.000 1.011 28 E HN 0.294 8.663 8.360 0.016 0.000 0.432 29 I N -0.832 119.760 120.570 0.038 0.000 4.025 29 I HA 0.351 nan 4.170 nan 0.000 0.336 29 I C 0.154 176.301 176.117 0.049 0.000 1.390 29 I CA -0.996 60.301 61.300 -0.005 0.000 1.099 29 I CB 0.411 38.326 38.000 -0.141 0.000 1.049 29 I HN -0.001 8.261 8.210 0.086 0.000 0.394 30 S N 1.432 117.167 115.700 0.060 0.000 3.486 30 S HA -0.471 nan 4.470 nan 0.000 0.371 30 S C 0.757 175.227 174.600 -0.217 0.000 1.001 30 S CA 0.994 59.187 58.200 -0.013 0.000 1.164 30 S CB -2.070 61.156 63.200 0.043 0.000 0.911 30 S HN 0.033 8.560 8.310 0.071 -0.174 0.472 31 G N -3.297 105.464 108.800 -0.064 0.000 2.179 31 G HA2 -0.468 nan 3.960 nan 0.000 0.260 31 G HA3 -0.468 nan 3.960 nan 0.000 0.260 31 G C 0.047 174.710 174.900 -0.396 0.000 0.977 31 G CA 0.328 45.356 45.100 -0.119 0.000 0.641 31 G HN -0.162 8.201 8.290 0.151 0.019 0.533 32 Y N 1.892 121.971 120.300 -0.367 0.000 2.623 32 Y HA -0.002 nan 4.550 nan 0.000 0.341 32 Y C -1.801 173.449 175.900 -1.084 0.000 1.292 32 Y CA -0.269 57.311 58.100 -0.866 0.000 1.840 32 Y CB -2.036 35.885 38.460 -0.898 0.000 1.865 32 Y HN -0.112 7.791 8.280 -0.344 0.171 0.440 33 L N 1.104 121.989 121.223 -0.563 0.000 2.431 33 L HA 0.621 nan 4.340 nan 0.000 0.266 33 L C -2.473 174.362 176.870 -0.058 0.000 0.978 33 L CA -0.948 53.636 54.840 -0.427 0.000 0.822 33 L CB 4.029 45.645 42.059 -0.737 0.000 1.310 33 L HN 0.008 7.989 8.230 -0.345 0.041 0.409 34 S N 3.779 119.468 115.700 -0.018 0.000 2.566 34 S HA 0.633 nan 4.470 nan 0.000 0.298 34 S C -1.955 172.557 174.600 -0.146 0.000 1.083 34 S CA -0.863 57.388 58.200 0.085 0.000 0.978 34 S CB 2.938 66.248 63.200 0.183 0.000 1.073 34 S HN 0.622 8.761 8.310 -0.105 0.109 0.491 35 W N 1.047 122.441 121.300 0.157 0.000 2.475 35 W HA 0.497 nan 4.660 nan 0.000 0.317 35 W C -1.257 175.354 176.519 0.153 0.000 1.046 35 W CA -0.997 56.445 57.345 0.161 0.000 1.215 35 W CB 1.939 31.483 29.460 0.140 0.000 1.335 35 W HN 0.649 8.926 8.180 0.351 0.113 0.471 36 L N 2.367 123.838 121.223 0.414 0.000 2.334 36 L HA 0.759 nan 4.340 nan 0.000 0.273 36 L C -1.872 175.145 176.870 0.245 0.000 1.013 36 L CA -1.389 53.617 54.840 0.277 0.000 0.816 36 L CB 3.111 45.321 42.059 0.252 0.000 1.278 36 L HN 1.063 9.471 8.230 0.476 0.108 0.431 37 Q N 0.911 120.742 119.800 0.051 0.000 2.330 37 Q HA 0.517 nan 4.340 nan 0.000 0.269 37 Q C -2.446 173.466 176.000 -0.146 0.000 1.022 37 Q CA -1.484 54.193 55.803 -0.210 0.000 0.796 37 Q CB 3.810 32.356 28.738 -0.319 0.000 1.271 37 Q HN 0.837 9.026 8.270 0.042 0.106 0.450 38 Q N 8.168 127.869 119.800 -0.164 0.000 2.357 38 Q HA 0.464 nan 4.340 nan 0.000 0.266 38 Q C -1.621 174.295 176.000 -0.140 0.000 1.021 38 Q CA -1.344 54.411 55.803 -0.081 0.000 0.784 38 Q CB 2.653 31.413 28.738 0.037 0.000 1.243 38 Q HN 0.885 9.001 8.270 -0.256 0.000 0.465 39 K N 7.404 127.746 120.400 -0.098 0.000 2.120 39 K HA 0.206 nan 4.320 nan 0.000 0.245 39 K C -0.998 175.588 176.600 -0.022 0.000 1.024 39 K CA -1.417 54.831 56.287 -0.065 0.000 0.906 39 K CB -0.687 31.806 32.500 -0.012 0.000 1.051 39 K HN 0.236 8.442 8.250 -0.074 0.000 0.491 40 P HA -0.256 nan 4.420 nan 0.000 0.217 40 P C -0.661 176.671 177.300 0.053 0.000 1.148 40 P CA 2.461 65.611 63.100 0.084 0.000 0.834 40 P CB -0.190 31.627 31.700 0.196 0.000 0.783 41 D N -6.064 114.359 120.400 0.039 0.000 2.363 41 D HA -0.121 nan 4.640 nan 0.000 0.226 41 D C 1.573 177.877 176.300 0.007 0.000 1.020 41 D CA -0.460 53.554 54.000 0.023 0.000 0.892 41 D CB -1.353 39.459 40.800 0.019 0.000 0.900 41 D HN -0.171 8.196 8.370 0.042 0.027 0.531 42 G N -0.098 108.701 108.800 -0.001 0.000 2.195 42 G HA2 -0.380 nan 3.960 nan 0.000 0.246 42 G HA3 -0.380 nan 3.960 nan 0.000 0.246 42 G C -0.303 174.582 174.900 -0.026 0.000 0.984 42 G CA 0.132 45.222 45.100 -0.016 0.000 0.633 42 G HN 0.024 8.134 8.290 0.002 0.180 0.525 43 T N 4.584 119.126 114.554 -0.020 0.000 2.817 43 T HA -0.069 nan 4.350 nan 0.000 0.295 43 T C -1.015 173.666 174.700 -0.033 0.000 0.958 43 T CA 2.391 64.478 62.100 -0.023 0.000 1.157 43 T CB 0.151 69.010 68.868 -0.014 0.000 0.898 43 T HN -0.541 7.843 8.240 -0.012 -0.152 0.536 44 I N 5.942 126.493 120.570 -0.033 0.000 2.412 44 I HA 0.565 nan 4.170 nan 0.000 0.296 44 I C -1.238 174.868 176.117 -0.018 0.000 0.987 44 I CA -0.798 60.484 61.300 -0.029 0.000 1.180 44 I CB 2.369 40.346 38.000 -0.039 0.000 1.340 44 I HN 0.155 8.347 8.210 -0.031 0.000 0.455 45 K N 7.631 128.024 120.400 -0.012 0.000 2.498 45 K HA 0.402 nan 4.320 nan 0.000 0.254 45 K C -2.496 174.115 176.600 0.018 0.000 0.933 45 K CA -1.529 54.755 56.287 -0.005 0.000 0.806 45 K CB 4.238 36.727 32.500 -0.019 0.000 1.301 45 K HN 0.425 8.666 8.250 -0.015 0.000 0.432 46 R N 5.706 126.224 120.500 0.030 0.000 2.265 46 R HA 0.240 nan 4.340 nan 0.000 0.314 46 R C -0.269 176.074 176.300 0.070 0.000 1.053 46 R CA 0.233 56.375 56.100 0.071 0.000 0.931 46 R CB 0.001 30.336 30.300 0.059 0.000 1.024 46 R HN 0.402 8.681 8.270 0.014 0.000 0.457 47 L N 4.963 126.243 121.223 0.095 0.000 2.362 47 L HA 0.199 nan 4.340 nan 0.000 0.204 47 L C -0.696 176.260 176.870 0.142 0.000 1.060 47 L CA 0.891 55.747 54.840 0.027 0.000 0.827 47 L CB 1.493 43.461 42.059 -0.151 0.000 1.027 47 L HN 0.872 9.194 8.230 0.154 0.000 0.474 48 I N -5.957 114.768 120.570 0.259 0.000 2.865 48 I HA 0.519 nan 4.170 nan 0.000 0.302 48 I C -2.142 174.199 176.117 0.372 0.000 1.140 48 I CA -1.277 60.198 61.300 0.292 0.000 1.021 48 I CB 4.090 42.293 38.000 0.338 0.000 1.233 48 I HN -0.712 7.677 8.210 0.299 0.000 0.427 49 Y N 0.165 120.575 120.300 0.184 0.000 2.644 49 Y HA 0.538 nan 4.550 nan 0.000 0.338 49 Y C -1.824 174.196 175.900 0.199 0.000 1.119 49 Y CA -1.959 56.261 58.100 0.201 0.000 1.060 49 Y CB 2.105 40.646 38.460 0.135 0.000 1.294 49 Y HN 0.762 8.999 8.280 -0.072 0.000 0.472 50 A N -1.866 121.155 122.820 0.335 0.000 2.798 50 A HA -0.606 nan 4.320 nan 0.000 0.282 50 A C 0.525 178.110 177.584 0.001 0.000 1.464 50 A CA 1.332 53.425 52.037 0.094 0.000 0.844 50 A CB -2.214 16.797 19.000 0.019 0.000 1.006 50 A HN 0.532 9.076 8.150 0.657 0.000 0.577 51 A N -4.173 118.693 122.820 0.076 0.000 2.617 51 A HA -0.448 nan 4.320 nan 0.000 0.236 51 A C -0.505 177.198 177.584 0.198 0.000 0.551 51 A CA 2.818 54.968 52.037 0.188 0.000 1.144 51 A CB -1.318 17.841 19.000 0.265 0.000 1.384 51 A HN 0.495 8.671 8.150 0.107 0.039 0.694 52 S N -5.783 109.953 115.700 0.059 0.000 2.847 52 S HA 0.086 nan 4.470 nan 0.000 0.254 52 S C -0.005 174.558 174.600 -0.062 0.000 1.039 52 S CA -0.949 57.269 58.200 0.030 0.000 1.113 52 S CB 2.178 65.388 63.200 0.017 0.000 1.092 52 S HN -0.239 7.975 8.310 -0.007 0.091 0.620 53 T N 6.433 120.861 114.554 -0.209 0.000 2.728 53 T HA 0.235 nan 4.350 nan 0.000 0.296 53 T C -1.459 173.058 174.700 -0.304 0.000 0.940 53 T CA 0.423 62.301 62.100 -0.370 0.000 1.013 53 T CB 0.529 68.925 68.868 -0.786 0.000 0.912 53 T HN -0.140 7.956 8.240 -0.240 0.000 0.484 54 L N 6.391 127.562 121.223 -0.086 0.000 2.380 54 L HA 0.077 nan 4.340 nan 0.000 0.273 54 L C -0.297 176.653 176.870 0.132 0.000 1.138 54 L CA 0.168 55.034 54.840 0.044 0.000 0.832 54 L CB 0.706 42.807 42.059 0.070 0.000 1.124 54 L HN 0.416 8.607 8.230 -0.066 0.000 0.454 55 D N 5.317 125.843 120.400 0.211 0.000 2.360 55 D HA 0.048 nan 4.640 nan 0.000 0.242 55 D C 0.075 176.464 176.300 0.148 0.000 1.184 55 D CA 1.197 55.348 54.000 0.252 0.000 0.930 55 D CB 1.215 42.127 40.800 0.188 0.000 1.161 55 D HN 0.206 8.682 8.370 0.177 0.000 0.447 56 S N 1.059 116.833 115.700 0.123 0.000 2.537 56 S HA -0.144 nan 4.470 nan 0.000 0.286 56 S C 1.469 176.110 174.600 0.068 0.000 1.299 56 S CA 1.988 60.238 58.200 0.084 0.000 1.067 56 S CB 0.130 63.368 63.200 0.063 0.000 0.864 56 S HN 0.360 8.748 8.310 0.129 0.000 0.494 57 G N 3.139 111.977 108.800 0.064 0.000 2.205 57 G HA2 -0.280 nan 3.960 nan 0.000 0.261 57 G HA3 -0.280 nan 3.960 nan 0.000 0.261 57 G C -0.349 174.595 174.900 0.074 0.000 0.980 57 G CA 0.010 45.146 45.100 0.060 0.000 0.632 57 G HN 0.359 8.688 8.290 0.065 0.000 0.533 58 V N 1.981 121.947 119.914 0.085 0.000 2.572 58 V HA 0.096 nan 4.120 nan 0.000 0.291 58 V C -0.927 175.262 176.094 0.158 0.000 1.039 58 V CA -1.517 60.847 62.300 0.106 0.000 1.055 58 V CB -0.186 31.687 31.823 0.084 0.000 0.969 58 V HN -0.473 7.697 8.190 0.086 0.072 0.482 59 P HA 0.090 nan 4.420 nan 0.000 0.265 59 P C 0.327 177.744 177.300 0.195 0.000 1.193 59 P CA -0.501 62.723 63.100 0.205 0.000 0.765 59 P CB 0.665 32.510 31.700 0.243 0.000 0.823 60 K N 4.154 124.612 120.400 0.096 0.000 2.360 60 K HA -0.310 nan 4.320 nan 0.000 0.201 60 K C 0.153 176.761 176.600 0.014 0.000 1.046 60 K CA 2.355 58.676 56.287 0.058 0.000 0.940 60 K CB -0.441 32.075 32.500 0.026 0.000 0.748 60 K HN 0.398 8.694 8.250 0.076 0.000 0.465 61 R N -3.857 116.613 120.500 -0.050 0.000 2.237 61 R HA -0.144 nan 4.340 nan 0.000 0.219 61 R C -0.186 175.942 176.300 -0.287 0.000 1.080 61 R CA 0.949 56.929 56.100 -0.199 0.000 0.995 61 R CB -0.424 29.694 30.300 -0.303 0.000 0.875 61 R HN -0.403 7.797 8.270 -0.019 0.058 0.462 62 F N 2.186 122.116 119.950 -0.035 0.000 2.394 62 F HA 0.307 nan 4.527 nan 0.000 0.340 62 F C -0.716 175.049 175.800 -0.059 0.000 1.105 62 F CA 0.478 58.442 58.000 -0.059 0.000 1.124 62 F CB 1.187 40.176 39.000 -0.018 0.000 1.145 62 F HN -0.397 7.943 8.300 0.140 0.044 0.505 63 S N 2.093 117.849 115.700 0.093 0.000 2.537 63 S HA 0.346 nan 4.470 nan 0.000 0.271 63 S C -2.088 172.501 174.600 -0.018 0.000 1.148 63 S CA -0.925 57.294 58.200 0.032 0.000 0.868 63 S CB 3.514 66.710 63.200 -0.006 0.000 1.115 63 S HN 0.642 8.986 8.310 0.057 0.000 0.461 64 G N -0.240 108.574 108.800 0.023 0.000 2.481 64 G HA2 0.618 nan 3.960 nan 0.000 0.315 64 G HA3 0.618 nan 3.960 nan 0.000 0.315 64 G C -1.935 173.012 174.900 0.077 0.000 1.231 64 G CA -1.170 43.968 45.100 0.063 0.000 0.968 64 G HN 0.170 8.484 8.290 0.040 0.000 0.482 65 S N -0.693 115.070 115.700 0.104 0.000 2.607 65 S HA 0.334 nan 4.470 nan 0.000 0.273 65 S C -2.335 172.288 174.600 0.038 0.000 1.148 65 S CA -1.009 57.221 58.200 0.049 0.000 0.833 65 S CB 3.485 66.684 63.200 -0.002 0.000 1.130 65 S HN 0.613 9.015 8.310 0.154 0.000 0.470 66 R N 0.208 120.661 120.500 -0.077 0.000 2.725 66 R HA 0.567 nan 4.340 nan 0.000 0.277 66 R C -1.748 174.411 176.300 -0.236 0.000 0.987 66 R CA -0.945 54.983 56.100 -0.288 0.000 0.901 66 R CB 3.016 33.093 30.300 -0.372 0.000 1.207 66 R HN 0.304 8.535 8.270 -0.065 0.000 0.463 67 S N 5.892 121.419 115.700 -0.288 0.000 2.461 67 S HA 0.196 nan 4.470 nan 0.000 0.216 67 S C -0.324 174.158 174.600 -0.197 0.000 1.201 67 S CA -0.360 57.732 58.200 -0.179 0.000 1.171 67 S CB 1.602 64.736 63.200 -0.110 0.000 1.169 67 S HN 0.745 8.812 8.310 -0.405 0.000 0.456 68 G N 6.292 114.979 108.800 -0.190 0.000 2.561 68 G HA2 -0.383 nan 3.960 nan 0.000 0.289 68 G HA3 -0.383 nan 3.960 nan 0.000 0.289 68 G C 0.489 175.276 174.900 -0.188 0.000 1.169 68 G CA 0.853 45.870 45.100 -0.139 0.000 0.980 68 G HN 0.191 8.374 8.290 -0.179 0.000 0.550 69 S N 6.171 121.822 115.700 -0.082 0.000 2.593 69 S HA 0.047 nan 4.470 nan 0.000 0.217 69 S C -1.119 173.503 174.600 0.038 0.000 0.966 69 S CA 0.217 58.433 58.200 0.026 0.000 0.914 69 S CB 0.070 63.310 63.200 0.066 0.000 0.776 69 S HN 0.249 8.527 8.310 -0.052 0.000 0.523 70 D N 2.139 122.467 120.400 -0.119 0.000 2.274 70 D HA 0.383 nan 4.640 nan 0.000 0.239 70 D C -1.753 174.439 176.300 -0.180 0.000 1.104 70 D CA -0.202 53.776 54.000 -0.036 0.000 0.840 70 D CB 0.761 41.547 40.800 -0.024 0.000 1.100 70 D HN -0.554 7.534 8.370 -0.185 0.171 0.477 71 Y N 3.427 123.800 120.300 0.121 0.000 2.341 71 Y HA 0.388 nan 4.550 nan 0.000 0.338 71 Y C -1.204 174.916 175.900 0.367 0.000 0.965 71 Y CA -1.414 56.811 58.100 0.210 0.000 1.108 71 Y CB 2.760 41.321 38.460 0.167 0.000 1.180 71 Y HN 0.867 9.378 8.280 0.384 0.000 0.458 72 S N 2.012 117.944 115.700 0.387 0.000 2.566 72 S HA 0.813 nan 4.470 nan 0.000 0.298 72 S C -2.306 172.237 174.600 -0.096 0.000 1.083 72 S CA -1.465 56.841 58.200 0.177 0.000 0.978 72 S CB 2.734 65.953 63.200 0.032 0.000 1.073 72 S HN 0.616 9.102 8.310 0.293 0.000 0.491 73 L N 3.111 123.985 121.223 -0.581 0.000 2.341 73 L HA 0.678 nan 4.340 nan 0.000 0.278 73 L C -2.262 174.338 176.870 -0.450 0.000 1.005 73 L CA -1.185 53.145 54.840 -0.850 0.000 0.818 73 L CB 3.200 44.260 42.059 -1.665 0.000 1.259 73 L HN 0.609 8.525 8.230 -0.524 0.000 0.418 74 T N 9.077 123.463 114.554 -0.280 0.000 2.841 74 T HA 0.671 nan 4.350 nan 0.000 0.283 74 T C -1.516 173.054 174.700 -0.217 0.000 1.000 74 T CA -0.366 61.606 62.100 -0.213 0.000 0.977 74 T CB 1.958 70.738 68.868 -0.146 0.000 0.979 74 T HN 1.026 9.023 8.240 -0.233 0.103 0.446 75 I N 5.089 125.495 120.570 -0.273 0.000 2.382 75 I HA 0.358 nan 4.170 nan 0.000 0.285 75 I C -0.051 175.899 176.117 -0.278 0.000 1.007 75 I CA -1.646 59.416 61.300 -0.398 0.000 1.142 75 I CB 0.872 38.595 38.000 -0.463 0.000 1.289 75 I HN 0.845 8.908 8.210 -0.245 0.000 0.453 76 S N 8.721 124.270 115.700 -0.251 0.000 2.351 76 S HA -0.233 nan 4.470 nan 0.000 0.220 76 S C -0.020 174.490 174.600 -0.150 0.000 1.035 76 S CA 3.096 61.195 58.200 -0.168 0.000 1.031 76 S CB 0.146 63.264 63.200 -0.137 0.000 0.928 76 S HN 0.488 8.518 8.310 -0.286 0.108 0.433 77 S N 0.269 115.869 115.700 -0.168 0.000 2.718 77 S HA 0.088 nan 4.470 nan 0.000 0.294 77 S C -1.551 172.964 174.600 -0.142 0.000 1.157 77 S CA -1.155 56.968 58.200 -0.127 0.000 1.121 77 S CB 1.060 64.201 63.200 -0.097 0.000 1.015 77 S HN -0.565 7.619 8.310 -0.210 0.000 0.479 78 L N 7.354 128.502 121.223 -0.124 0.000 2.559 78 L HA -0.161 nan 4.340 nan 0.000 0.274 78 L C -1.612 175.220 176.870 -0.064 0.000 1.205 78 L CA 1.484 56.264 54.840 -0.101 0.000 0.907 78 L CB 0.463 42.483 42.059 -0.065 0.000 1.153 78 L HN 0.437 8.599 8.230 -0.113 0.000 0.490 79 E N 5.828 126.003 120.200 -0.042 0.000 2.281 79 E HA 0.329 nan 4.350 nan 0.000 0.262 79 E C 1.137 177.752 176.600 0.024 0.000 0.933 79 E CA -1.227 55.163 56.400 -0.016 0.000 0.809 79 E CB 2.689 32.382 29.700 -0.011 0.000 1.242 79 E HN 0.191 8.838 8.360 -0.042 -0.312 0.418 80 S N 2.749 118.454 115.700 0.008 0.000 2.400 80 S HA -0.321 nan 4.470 nan 0.000 0.232 80 S C 1.615 176.263 174.600 0.079 0.000 1.025 80 S CA 3.683 61.890 58.200 0.012 0.000 0.993 80 S CB -0.193 62.981 63.200 -0.043 0.000 0.808 80 S HN 0.696 8.999 8.310 -0.012 0.000 0.478 81 E N 0.319 120.569 120.200 0.084 0.000 2.268 81 E HA -0.224 nan 4.350 nan 0.000 0.195 81 E C 0.560 177.276 176.600 0.193 0.000 0.995 81 E CA 2.213 58.686 56.400 0.122 0.000 0.836 81 E CB -0.530 29.233 29.700 0.105 0.000 0.763 81 E HN 0.186 8.559 8.360 0.057 0.022 0.491 82 D N -2.458 118.073 120.400 0.217 0.000 2.363 82 D HA -0.104 nan 4.640 nan 0.000 0.226 82 D C -0.030 176.471 176.300 0.336 0.000 1.020 82 D CA 0.356 54.550 54.000 0.324 0.000 0.892 82 D CB -0.418 40.534 40.800 0.253 0.000 0.900 82 D HN -0.482 7.808 8.370 0.160 0.175 0.531 83 F N 3.127 123.149 119.950 0.120 0.000 2.519 83 F HA -0.282 nan 4.527 nan 0.000 0.375 83 F C -2.268 173.568 175.800 0.061 0.000 1.084 83 F CA 1.206 59.259 58.000 0.089 0.000 1.147 83 F CB 0.030 39.043 39.000 0.021 0.000 1.088 83 F HN -0.793 7.645 8.300 0.350 0.072 0.555 84 A N 6.571 129.126 122.820 -0.441 0.000 2.456 84 A HA 0.167 nan 4.320 nan 0.000 0.294 84 A C -3.011 174.308 177.584 -0.441 0.000 1.057 84 A CA -0.391 51.342 52.037 -0.506 0.000 0.623 84 A CB 2.527 21.242 19.000 -0.475 0.000 1.338 84 A HN -0.476 7.504 8.150 -0.283 0.000 0.464 85 D N -1.432 118.720 120.400 -0.413 0.000 2.256 85 D HA 0.677 nan 4.640 nan 0.000 0.240 85 D C -1.571 174.500 176.300 -0.382 0.000 1.062 85 D CA -1.808 52.012 54.000 -0.299 0.000 0.832 85 D CB 2.703 43.379 40.800 -0.207 0.000 1.135 85 D HN -0.024 8.120 8.370 -0.376 0.000 0.484 86 Y N 3.986 124.173 120.300 -0.189 0.000 2.341 86 Y HA 0.532 nan 4.550 nan 0.000 0.337 86 Y C -0.926 174.938 175.900 -0.060 0.000 1.014 86 Y CA -1.291 56.812 58.100 0.005 0.000 1.111 86 Y CB 2.623 41.139 38.460 0.093 0.000 1.194 86 Y HN 0.309 8.649 8.280 0.101 0.000 0.462 87 Y N 0.630 121.161 120.300 0.385 0.000 2.425 87 Y HA 0.492 nan 4.550 nan 0.000 0.344 87 Y C -1.129 174.887 175.900 0.193 0.000 0.969 87 Y CA -1.453 56.821 58.100 0.290 0.000 1.052 87 Y CB 3.486 42.071 38.460 0.208 0.000 1.215 87 Y HN 0.765 9.381 8.280 0.560 0.000 0.451 88 c N 1.101 119.719 118.600 0.031 0.000 2.405 88 c HA 0.888 nan 4.570 nan 0.000 0.365 88 c C -1.843 172.116 174.090 -0.217 0.000 1.233 88 c CA -3.358 52.629 56.329 -0.570 0.000 2.230 88 c CB 1.200 43.041 42.510 -1.115 0.000 2.443 88 c HN 0.965 9.264 8.230 0.114 0.000 0.556 89 L N 0.052 121.088 121.223 -0.312 0.000 2.409 89 L HA 0.579 nan 4.340 nan 0.000 0.272 89 L C -2.466 174.225 176.870 -0.299 0.000 0.980 89 L CA -0.743 53.898 54.840 -0.331 0.000 0.826 89 L CB 3.755 45.635 42.059 -0.299 0.000 1.268 89 L HN 0.751 8.637 8.230 -0.417 0.094 0.407 90 Q N 7.359 126.956 119.800 -0.338 0.000 2.296 90 Q HA 0.333 nan 4.340 nan 0.000 0.257 90 Q C -1.032 174.829 176.000 -0.232 0.000 0.942 90 Q CA -1.251 54.360 55.803 -0.321 0.000 0.939 90 Q CB 1.494 30.059 28.738 -0.287 0.000 1.198 90 Q HN 0.622 8.658 8.270 -0.391 0.000 0.429 91 Y N 1.838 121.988 120.300 -0.249 0.000 2.698 91 Y HA 0.384 nan 4.550 nan 0.000 0.261 91 Y C -1.595 174.106 175.900 -0.332 0.000 1.104 91 Y CA -2.223 55.702 58.100 -0.292 0.000 1.145 91 Y CB -0.903 37.414 38.460 -0.238 0.000 1.191 91 Y HN 0.335 8.263 8.280 -0.587 0.000 0.564 92 A N 1.228 123.830 122.820 -0.364 0.000 1.984 92 A HA -0.006 nan 4.320 nan 0.000 0.214 92 A C -0.317 177.070 177.584 -0.329 0.000 1.173 92 A CA 0.986 52.807 52.037 -0.359 0.000 0.673 92 A CB 0.687 19.593 19.000 -0.157 0.000 0.830 92 A HN 0.209 8.423 8.150 -0.326 -0.259 0.453 93 S N -2.955 112.555 115.700 -0.315 0.000 2.671 93 S HA 0.281 nan 4.470 nan 0.000 0.277 93 S C -1.621 172.763 174.600 -0.359 0.000 1.165 93 S CA -0.783 57.243 58.200 -0.289 0.000 0.822 93 S CB 1.674 64.799 63.200 -0.125 0.000 1.150 93 S HN -0.162 8.341 8.310 -0.300 -0.372 0.479 94 Y N 0.344 120.611 120.300 -0.056 0.000 2.361 94 Y HA 0.309 nan 4.550 nan 0.000 0.332 94 Y C -1.330 174.547 175.900 -0.037 0.000 1.101 94 Y CA -1.978 56.094 58.100 -0.047 0.000 1.137 94 Y CB 0.149 38.585 38.460 -0.039 0.000 1.207 94 Y HN 0.135 8.443 8.280 0.047 0.000 0.463 95 P HA 0.258 nan 4.420 nan 0.000 0.276 95 P C -1.870 175.446 177.300 0.026 0.000 1.244 95 P CA -0.705 62.489 63.100 0.156 0.000 0.801 95 P CB 1.093 32.850 31.700 0.096 0.000 1.006 96 R N -0.605 119.899 120.500 0.007 0.000 2.537 96 R HA 0.017 nan 4.340 nan 0.000 0.280 96 R C 0.185 176.386 176.300 -0.165 0.000 1.058 96 R CA -0.302 55.706 56.100 -0.153 0.000 1.057 96 R CB 0.380 30.577 30.300 -0.172 0.000 0.973 96 R HN 0.157 8.503 8.270 0.128 0.000 0.438 97 T N 0.262 114.666 114.554 -0.251 0.000 2.893 97 T HA 0.457 nan 4.350 nan 0.000 0.291 97 T C -1.708 172.819 174.700 -0.288 0.000 1.028 97 T CA -1.491 60.511 62.100 -0.164 0.000 0.995 97 T CB 2.876 71.705 68.868 -0.065 0.000 1.051 97 T HN -0.238 7.831 8.240 -0.285 0.000 0.470 98 F N 1.646 121.579 119.950 -0.027 0.000 2.483 98 F HA 0.646 nan 4.527 nan 0.000 0.329 98 F C 0.198 176.017 175.800 0.032 0.000 1.064 98 F CA -1.389 56.606 58.000 -0.009 0.000 0.986 98 F CB 2.776 41.766 39.000 -0.018 0.000 1.218 98 F HN 0.271 8.739 8.300 0.280 0.000 0.484 99 G N -0.671 108.291 108.800 0.270 0.000 2.562 99 G HA2 0.047 nan 3.960 nan 0.000 0.275 99 G HA3 0.047 nan 3.960 nan 0.000 0.275 99 G C -0.547 174.527 174.900 0.289 0.000 1.196 99 G CA -0.957 44.259 45.100 0.194 0.000 0.908 99 G HN 0.224 8.690 8.290 0.295 0.000 0.524 100 G N -1.571 107.345 108.800 0.193 0.000 2.470 100 G HA2 -0.200 nan 3.960 nan 0.000 0.220 100 G HA3 -0.200 nan 3.960 nan 0.000 0.220 100 G C -0.974 174.009 174.900 0.138 0.000 1.121 100 G CA 0.251 45.459 45.100 0.180 0.000 0.766 100 G HN 0.357 8.734 8.290 0.144 0.000 0.553 101 G N -1.589 107.212 108.800 0.002 0.000 2.712 101 G HA2 -0.281 nan 3.960 nan 0.000 0.686 101 G HA3 -0.281 nan 3.960 nan 0.000 0.686 101 G C -1.156 173.633 174.900 -0.185 0.000 1.181 101 G CA -0.610 44.232 45.100 -0.431 0.000 0.762 101 G HN -0.675 7.642 8.290 0.091 0.028 0.641 102 T N 3.788 118.254 114.554 -0.146 0.000 2.815 102 T HA 0.200 nan 4.350 nan 0.000 0.289 102 T C -0.530 174.159 174.700 -0.018 0.000 1.000 102 T CA -0.440 61.646 62.100 -0.022 0.000 0.958 102 T CB 1.736 70.632 68.868 0.047 0.000 0.944 102 T HN 0.193 8.340 8.240 -0.190 -0.021 0.442 103 K N 7.409 127.789 120.400 -0.033 0.000 2.310 103 K HA 0.381 nan 4.320 nan 0.000 0.290 103 K C -1.106 175.496 176.600 0.002 0.000 1.077 103 K CA -0.125 56.133 56.287 -0.048 0.000 0.922 103 K CB 0.376 32.856 32.500 -0.034 0.000 1.057 103 K HN 0.677 8.808 8.250 -0.024 0.105 0.479 104 V N 6.918 126.834 119.914 0.004 0.000 2.348 104 V HA 0.267 nan 4.120 nan 0.000 0.270 104 V C -0.810 175.352 176.094 0.112 0.000 1.037 104 V CA -0.485 61.859 62.300 0.073 0.000 0.872 104 V CB -0.488 31.436 31.823 0.168 0.000 1.002 104 V HN 0.458 8.623 8.190 -0.041 0.000 0.464 105 E N 7.016 127.342 120.200 0.210 0.000 2.222 105 E HA 0.612 nan 4.350 nan 0.000 0.272 105 E C -1.181 175.585 176.600 0.276 0.000 0.982 105 E CA -2.153 54.471 56.400 0.374 0.000 0.842 105 E CB 3.369 33.253 29.700 0.307 0.000 1.144 105 E HN 0.831 9.282 8.360 0.152 0.000 0.397 106 I N 1.931 122.652 120.570 0.251 0.000 2.404 106 I HA 0.207 nan 4.170 nan 0.000 0.293 106 I C -1.098 175.048 176.117 0.048 0.000 0.992 106 I CA -1.267 60.095 61.300 0.103 0.000 1.149 106 I CB 1.401 39.421 38.000 0.033 0.000 1.315 106 I HN 0.332 9.064 8.210 0.276 -0.356 0.446 107 K N 7.747 128.165 120.400 0.029 0.000 2.156 107 K HA 0.267 nan 4.320 nan 0.000 0.271 107 K C -1.632 174.859 176.600 -0.182 0.000 0.995 107 K CA -0.498 55.805 56.287 0.026 0.000 0.890 107 K CB 1.121 33.674 32.500 0.089 0.000 1.073 107 K HN 0.688 8.839 8.250 0.029 0.117 0.454 108 R N 0.683 120.908 120.500 -0.458 0.000 2.929 108 R HA 0.257 nan 4.340 nan 0.000 0.259 108 R C -1.396 174.740 176.300 -0.275 0.000 1.141 108 R CA -1.333 54.507 56.100 -0.433 0.000 0.991 108 R CB 2.043 31.998 30.300 -0.574 0.000 1.287 108 R HN 0.062 7.934 8.270 -0.663 0.000 0.450 109 T N -3.396 111.071 114.554 -0.144 0.000 2.899 109 T HA 0.045 nan 4.350 nan 0.000 0.295 109 T C 0.255 175.052 174.700 0.161 0.000 1.033 109 T CA -0.928 61.187 62.100 0.025 0.000 1.084 109 T CB 0.445 69.322 68.868 0.015 0.000 0.979 109 T HN 0.001 8.142 8.240 -0.166 0.000 0.532 110 V N 2.032 122.085 119.914 0.231 0.000 2.599 110 V HA -0.078 nan 4.120 nan 0.000 0.300 110 V C -0.872 175.373 176.094 0.252 0.000 1.034 110 V CA -0.061 62.420 62.300 0.303 0.000 1.115 110 V CB 0.266 32.200 31.823 0.184 0.000 0.934 110 V HN 0.132 8.424 8.190 0.170 0.000 0.485 111 A N 8.617 131.640 122.820 0.339 0.000 2.374 111 A HA 0.473 nan 4.320 nan 0.000 0.305 111 A C -2.114 175.639 177.584 0.282 0.000 1.053 111 A CA -1.584 50.602 52.037 0.248 0.000 0.726 111 A CB 3.549 22.667 19.000 0.197 0.000 1.229 111 A HN 0.524 8.848 8.150 0.484 0.116 0.431 112 A N 3.047 125.982 122.820 0.193 0.000 2.401 112 A HA 0.298 nan 4.320 nan 0.000 0.259 112 A C -2.039 175.591 177.584 0.077 0.000 1.103 112 A CA -2.931 49.196 52.037 0.150 0.000 0.789 112 A CB -0.707 18.352 19.000 0.097 0.000 1.035 112 A HN 0.200 8.439 8.150 0.148 0.000 0.491 113 P HA 0.060 nan 4.420 nan 0.000 0.277 113 P C -1.591 175.700 177.300 -0.015 0.000 1.240 113 P CA -0.771 62.341 63.100 0.021 0.000 0.798 113 P CB 1.164 32.755 31.700 -0.182 0.000 0.979 114 S N 1.806 117.522 115.700 0.027 0.000 2.422 114 S HA 0.260 nan 4.470 nan 0.000 0.298 114 S C -0.557 173.945 174.600 -0.164 0.000 1.118 114 S CA -0.829 57.317 58.200 -0.089 0.000 1.083 114 S CB 0.770 63.977 63.200 0.011 0.000 0.971 114 S HN 0.014 8.394 8.310 0.117 0.000 0.478 115 V N 4.651 124.369 119.914 -0.327 0.000 2.481 115 V HA 0.575 nan 4.120 nan 0.000 0.286 115 V C -0.930 174.836 176.094 -0.547 0.000 1.042 115 V CA -0.471 61.661 62.300 -0.280 0.000 0.928 115 V CB 0.817 32.515 31.823 -0.207 0.000 0.986 115 V HN 0.612 8.602 8.190 -0.334 0.000 0.462 116 F N 4.870 124.771 119.950 -0.082 0.000 2.588 116 F HA 0.316 nan 4.527 nan 0.000 0.310 116 F C -1.625 174.036 175.800 -0.232 0.000 1.082 116 F CA -1.187 56.693 58.000 -0.200 0.000 0.929 116 F CB 4.497 43.329 39.000 -0.279 0.000 1.254 116 F HN 0.570 8.940 8.300 0.116 0.000 0.455 117 I N 1.410 121.914 120.570 -0.110 0.000 2.498 117 I HA 0.661 nan 4.170 nan 0.000 0.290 117 I C -1.723 174.302 176.117 -0.152 0.000 1.032 117 I CA -2.037 59.282 61.300 0.031 0.000 1.073 117 I CB 2.875 41.025 38.000 0.250 0.000 1.251 117 I HN 0.005 8.143 8.210 -0.120 0.000 0.426 118 F N 6.901 126.981 119.950 0.216 0.000 2.482 118 F HA 0.541 nan 4.527 nan 0.000 0.331 118 F C -2.307 173.412 175.800 -0.135 0.000 1.115 118 F CA -2.964 55.046 58.000 0.016 0.000 0.955 118 F CB 1.978 40.991 39.000 0.022 0.000 1.136 118 F HN 0.893 9.371 8.300 0.474 0.106 0.452 119 P HA 0.274 nan 4.420 nan 0.000 0.278 119 P C -2.595 174.559 177.300 -0.244 0.000 1.258 119 P CA -1.738 60.979 63.100 -0.639 0.000 0.811 119 P CB -0.306 30.850 31.700 -0.906 0.000 1.063 120 P HA 0.110 nan 4.420 nan 0.000 0.271 120 P C -1.003 176.176 177.300 -0.201 0.000 1.218 120 P CA -0.241 62.687 63.100 -0.287 0.000 0.780 120 P CB 0.683 32.059 31.700 -0.540 0.000 0.901 121 S N 3.644 119.255 115.700 -0.149 0.000 2.592 121 S HA -0.041 nan 4.470 nan 0.000 0.271 121 S C 1.207 175.753 174.600 -0.090 0.000 1.326 121 S CA -0.530 57.608 58.200 -0.103 0.000 1.024 121 S CB 1.796 64.944 63.200 -0.088 0.000 0.921 121 S HN 0.320 8.541 8.310 -0.148 0.000 0.527 122 D N 3.802 124.168 120.400 -0.056 0.000 2.144 122 D HA -0.244 nan 4.640 nan 0.000 0.199 122 D C 1.707 177.986 176.300 -0.036 0.000 0.984 122 D CA 3.953 57.933 54.000 -0.034 0.000 0.834 122 D CB -0.102 40.690 40.800 -0.014 0.000 0.955 122 D HN 0.780 9.121 8.370 -0.049 0.000 0.465 123 E N -1.879 118.297 120.200 -0.041 0.000 2.150 123 E HA -0.304 nan 4.350 nan 0.000 0.193 123 E C 1.859 178.432 176.600 -0.045 0.000 0.985 123 E CA 2.301 58.679 56.400 -0.037 0.000 0.814 123 E CB -0.929 28.750 29.700 -0.036 0.000 0.752 123 E HN 0.300 8.634 8.360 -0.044 0.000 0.466 124 Q N 0.485 120.247 119.800 -0.064 0.000 2.083 124 Q HA -0.217 nan 4.340 nan 0.000 0.198 124 Q C 2.779 178.736 176.000 -0.072 0.000 0.969 124 Q CA 2.431 58.190 55.803 -0.074 0.000 0.838 124 Q CB 0.097 28.774 28.738 -0.101 0.000 0.900 124 Q HN -0.769 7.349 8.270 -0.072 0.108 0.436 125 L N -0.390 120.787 121.223 -0.077 0.000 2.079 125 L HA -0.385 nan 4.340 nan 0.000 0.210 125 L C 2.358 179.216 176.870 -0.020 0.000 1.081 125 L CA 2.872 57.680 54.840 -0.054 0.000 0.752 125 L CB -0.428 41.613 42.059 -0.030 0.000 0.896 125 L HN -0.236 7.942 8.230 -0.086 0.000 0.433 126 K N -1.200 119.189 120.400 -0.018 0.000 2.209 126 K HA -0.275 nan 4.320 nan 0.000 0.204 126 K C 1.333 177.926 176.600 -0.011 0.000 1.048 126 K CA 2.651 58.932 56.287 -0.009 0.000 0.940 126 K CB -0.309 32.184 32.500 -0.011 0.000 0.729 126 K HN -0.321 7.809 8.250 -0.026 0.105 0.451 127 S N -2.532 113.156 115.700 -0.020 0.000 2.603 127 S HA -0.046 nan 4.470 nan 0.000 0.220 127 S C 0.408 174.999 174.600 -0.015 0.000 0.967 127 S CA 0.262 58.450 58.200 -0.019 0.000 0.920 127 S CB 0.419 63.603 63.200 -0.027 0.000 0.773 127 S HN -0.421 7.723 8.310 -0.029 0.149 0.529 128 G N 0.672 109.465 108.800 -0.011 0.000 2.176 128 G HA2 -0.351 nan 3.960 nan 0.000 0.253 128 G HA3 -0.351 nan 3.960 nan 0.000 0.253 128 G C -1.326 173.569 174.900 -0.008 0.000 0.979 128 G CA 0.218 45.317 45.100 -0.002 0.000 0.641 128 G HN -0.165 7.929 8.290 -0.012 0.189 0.530 129 T N -3.376 111.159 114.554 -0.032 0.000 2.916 129 T HA 0.903 nan 4.350 nan 0.000 0.292 129 T C -1.710 172.926 174.700 -0.105 0.000 1.064 129 T CA -2.534 59.536 62.100 -0.050 0.000 1.011 129 T CB 3.146 71.985 68.868 -0.049 0.000 1.152 129 T HN -0.793 7.376 8.240 -0.040 0.046 0.510 130 A N 1.533 124.267 122.820 -0.144 0.000 2.414 130 A HA 0.394 nan 4.320 nan 0.000 0.286 130 A C -2.143 175.291 177.584 -0.250 0.000 1.073 130 A CA -0.399 51.463 52.037 -0.292 0.000 0.727 130 A CB 2.530 21.221 19.000 -0.517 0.000 1.215 130 A HN 0.797 8.886 8.150 -0.101 0.000 0.430 131 S N 4.162 119.724 115.700 -0.230 0.000 2.474 131 S HA 0.631 nan 4.470 nan 0.000 0.321 131 S C -0.812 173.699 174.600 -0.148 0.000 1.080 131 S CA -0.757 57.342 58.200 -0.168 0.000 1.106 131 S CB 1.012 64.146 63.200 -0.110 0.000 0.984 131 S HN -0.025 8.413 8.310 -0.235 -0.269 0.464 132 V N 7.257 127.082 119.914 -0.148 0.000 2.407 132 V HA 0.240 nan 4.120 nan 0.000 0.278 132 V C -1.303 174.881 176.094 0.150 0.000 1.037 132 V CA -0.570 61.740 62.300 0.017 0.000 0.900 132 V CB 0.778 32.614 31.823 0.023 0.000 0.983 132 V HN 0.906 8.959 8.190 -0.229 0.000 0.459 133 V N 6.434 126.580 119.914 0.387 0.000 2.513 133 V HA 0.650 nan 4.120 nan 0.000 0.299 133 V C -2.066 174.442 176.094 0.690 0.000 1.035 133 V CA -1.891 60.713 62.300 0.506 0.000 0.889 133 V CB 2.503 34.517 31.823 0.319 0.000 0.988 133 V HN 0.274 8.697 8.190 0.390 0.000 0.440 134 c N 7.431 126.400 118.600 0.615 0.000 2.345 134 c HA 0.979 nan 4.570 nan 0.000 0.323 134 c C -2.340 171.913 174.090 0.272 0.000 1.276 134 c CA -2.127 54.389 56.329 0.312 0.000 1.543 134 c CB 1.182 43.612 42.510 -0.133 0.000 2.211 134 c HN 0.897 9.405 8.230 0.644 0.108 0.493 135 L N 8.747 130.142 121.223 0.288 0.000 2.313 135 L HA 0.917 nan 4.340 nan 0.000 0.283 135 L C -2.588 174.424 176.870 0.237 0.000 1.013 135 L CA -1.172 53.853 54.840 0.307 0.000 0.816 135 L CB 3.590 45.914 42.059 0.442 0.000 1.236 135 L HN 1.058 9.342 8.230 0.271 0.109 0.419 136 L N 7.422 128.770 121.223 0.210 0.000 2.295 136 L HA 0.412 nan 4.340 nan 0.000 0.281 136 L C -1.978 175.109 176.870 0.363 0.000 1.018 136 L CA -0.904 54.039 54.840 0.171 0.000 0.841 136 L CB 0.707 42.757 42.059 -0.015 0.000 1.218 136 L HN 0.954 9.323 8.230 0.231 0.000 0.424 137 N N 4.870 123.766 118.700 0.325 0.000 2.421 137 N HA 0.322 nan 4.740 nan 0.000 0.285 137 N C -1.057 174.601 175.510 0.248 0.000 1.027 137 N CA -0.630 52.596 53.050 0.292 0.000 0.918 137 N CB 1.708 40.381 38.487 0.310 0.000 1.152 137 N HN 0.728 9.161 8.380 0.268 0.107 0.485 138 N N 2.752 121.525 118.700 0.122 0.000 2.642 138 N HA -0.480 nan 4.740 nan 0.000 0.269 138 N C -1.285 174.279 175.510 0.090 0.000 1.073 138 N CA 1.581 54.647 53.050 0.028 0.000 0.748 138 N CB -2.281 36.232 38.487 0.044 0.000 0.894 138 N HN 0.112 8.537 8.380 0.075 0.000 0.548 139 F N -5.074 114.899 119.950 0.039 0.000 2.618 139 F HA 0.552 nan 4.527 nan 0.000 0.332 139 F C -2.513 173.421 175.800 0.224 0.000 1.061 139 F CA -2.413 55.585 58.000 -0.003 0.000 0.974 139 F CB 2.713 41.507 39.000 -0.343 0.000 1.310 139 F HN 0.025 7.999 8.300 -0.543 0.000 0.491 140 Y N -1.236 119.296 120.300 0.387 0.000 2.480 140 Y HA 0.419 nan 4.550 nan 0.000 0.329 140 Y C -2.402 173.828 175.900 0.550 0.000 1.127 140 Y CA -1.612 56.738 58.100 0.417 0.000 1.037 140 Y CB 3.566 42.147 38.460 0.201 0.000 1.320 140 Y HN 0.270 8.904 8.280 0.590 0.000 0.446 141 P HA 0.100 nan 4.420 nan 0.000 0.286 141 P C -1.385 175.913 177.300 -0.004 0.000 1.293 141 P CA -0.496 62.224 63.100 -0.633 0.000 0.770 141 P CB 1.332 32.725 31.700 -0.511 0.000 1.206 142 R N -1.285 118.998 120.500 -0.361 0.000 2.120 142 R HA -0.199 nan 4.340 nan 0.000 0.234 142 R C -0.234 176.077 176.300 0.018 0.000 1.123 142 R CA 1.744 57.559 56.100 -0.475 0.000 0.975 142 R CB 0.217 29.898 30.300 -1.032 0.000 0.866 142 R HN 0.287 8.255 8.270 -0.503 0.000 0.446 143 E N -1.389 118.800 120.200 -0.018 0.000 2.417 143 E HA -0.144 nan 4.350 nan 0.000 0.261 143 E C -1.622 175.025 176.600 0.079 0.000 1.000 143 E CA 0.940 57.337 56.400 -0.004 0.000 0.919 143 E CB 0.021 29.681 29.700 -0.066 0.000 0.955 143 E HN -0.199 8.077 8.360 -0.096 0.027 0.455 144 A N 2.955 125.776 122.820 0.002 0.000 2.594 144 A HA 0.388 nan 4.320 nan 0.000 0.296 144 A C -2.127 175.400 177.584 -0.095 0.000 1.061 144 A CA -0.386 51.609 52.037 -0.070 0.000 0.689 144 A CB 3.340 22.119 19.000 -0.369 0.000 1.280 144 A HN -0.097 8.043 8.150 -0.017 0.000 0.406 145 K N 2.062 122.399 120.400 -0.105 0.000 2.376 145 K HA 0.410 nan 4.320 nan 0.000 0.257 145 K C -1.997 174.527 176.600 -0.127 0.000 0.939 145 K CA -1.229 55.003 56.287 -0.092 0.000 0.809 145 K CB 3.304 35.762 32.500 -0.070 0.000 1.121 145 K HN 0.529 8.715 8.250 -0.107 0.000 0.425 146 V N 4.951 124.790 119.914 -0.126 0.000 2.487 146 V HA 0.496 nan 4.120 nan 0.000 0.298 146 V C -1.700 174.283 176.094 -0.184 0.000 1.028 146 V CA -2.116 60.066 62.300 -0.197 0.000 0.860 146 V CB 1.931 33.617 31.823 -0.229 0.000 0.991 146 V HN 0.420 8.558 8.190 -0.087 0.000 0.427 147 Q N 8.343 128.007 119.800 -0.227 0.000 2.340 147 Q HA 0.411 nan 4.340 nan 0.000 0.268 147 Q C -1.471 174.412 176.000 -0.194 0.000 1.031 147 Q CA -1.658 54.064 55.803 -0.135 0.000 0.804 147 Q CB 3.620 32.314 28.738 -0.072 0.000 1.286 147 Q HN 0.656 8.666 8.270 -0.256 0.107 0.448 148 W N 3.192 124.489 121.300 -0.005 0.000 2.315 148 W HA 0.211 nan 4.660 nan 0.000 0.316 148 W C -0.785 175.710 176.519 -0.040 0.000 1.211 148 W CA -0.644 56.700 57.345 -0.003 0.000 1.201 148 W CB 1.434 30.907 29.460 0.023 0.000 1.184 148 W HN 0.539 8.859 8.180 0.234 0.000 0.544 149 K N 1.389 121.906 120.400 0.196 0.000 2.545 149 K HA 0.632 nan 4.320 nan 0.000 0.252 149 K C -1.738 174.829 176.600 -0.055 0.000 0.948 149 K CA -0.700 55.608 56.287 0.036 0.000 0.827 149 K CB 2.860 35.349 32.500 -0.019 0.000 1.128 149 K HN 0.663 9.067 8.250 0.255 0.000 0.429 150 V N 4.667 124.475 119.914 -0.176 0.000 2.347 150 V HA 0.292 nan 4.120 nan 0.000 0.280 150 V C -0.121 175.775 176.094 -0.331 0.000 1.021 150 V CA -0.973 61.065 62.300 -0.436 0.000 0.847 150 V CB 0.506 31.955 31.823 -0.624 0.000 0.990 150 V HN 0.710 8.818 8.190 -0.136 0.000 0.444 151 D N 9.942 130.164 120.400 -0.297 0.000 2.772 151 D HA -0.451 nan 4.640 nan 0.000 0.233 151 D C -0.533 175.702 176.300 -0.109 0.000 1.143 151 D CA 1.689 55.593 54.000 -0.161 0.000 0.700 151 D CB -1.639 39.104 40.800 -0.095 0.000 1.076 151 D HN 0.974 9.016 8.370 -0.373 0.105 0.430 152 N N -7.410 111.225 118.700 -0.108 0.000 2.955 152 N HA -0.499 nan 4.740 nan 0.000 0.230 152 N C -1.460 174.013 175.510 -0.062 0.000 0.891 152 N CA 1.445 54.452 53.050 -0.072 0.000 1.002 152 N CB -0.197 38.258 38.487 -0.055 0.000 1.063 152 N HN 0.451 8.743 8.380 -0.132 0.009 0.601 153 A N -1.021 121.751 122.820 -0.079 0.000 2.309 153 A HA 0.158 nan 4.320 nan 0.000 0.290 153 A C -0.733 176.822 177.584 -0.049 0.000 1.206 153 A CA -0.832 51.168 52.037 -0.062 0.000 0.850 153 A CB 0.857 19.814 19.000 -0.072 0.000 1.118 153 A HN -0.274 7.603 8.150 -0.109 0.208 0.523 154 L N 2.276 123.485 121.223 -0.022 0.000 2.490 154 L HA -0.094 nan 4.340 nan 0.000 0.274 154 L C -0.594 176.285 176.870 0.015 0.000 1.201 154 L CA 0.934 55.777 54.840 0.005 0.000 0.869 154 L CB 0.731 42.794 42.059 0.005 0.000 1.123 154 L HN 0.368 8.585 8.230 -0.023 0.000 0.484 155 Q N 6.130 125.967 119.800 0.062 0.000 2.226 155 Q HA 0.381 nan 4.340 nan 0.000 0.256 155 Q C -1.000 175.046 176.000 0.076 0.000 0.962 155 Q CA -1.611 54.228 55.803 0.059 0.000 0.887 155 Q CB 2.083 30.874 28.738 0.087 0.000 1.282 155 Q HN 0.470 8.802 8.270 0.104 0.000 0.449 156 S N 0.588 116.315 115.700 0.045 0.000 2.543 156 S HA 0.222 nan 4.470 nan 0.000 0.273 156 S C 0.151 174.768 174.600 0.028 0.000 1.152 156 S CA -0.094 58.134 58.200 0.046 0.000 0.910 156 S CB 1.771 64.992 63.200 0.035 0.000 1.105 156 S HN 0.193 8.517 8.310 0.022 0.000 0.465 157 G N 3.362 112.180 108.800 0.030 0.000 2.195 157 G HA2 -0.337 nan 3.960 nan 0.000 0.246 157 G HA3 -0.337 nan 3.960 nan 0.000 0.246 157 G C -0.326 174.577 174.900 0.005 0.000 0.984 157 G CA 0.035 45.145 45.100 0.018 0.000 0.633 157 G HN 0.587 8.903 8.290 0.044 0.000 0.525 158 N N 0.049 118.743 118.700 -0.009 0.000 2.291 158 N HA 0.159 nan 4.740 nan 0.000 0.244 158 N C -1.685 173.777 175.510 -0.080 0.000 1.216 158 N CA -0.371 52.653 53.050 -0.043 0.000 0.879 158 N CB 0.903 39.354 38.487 -0.060 0.000 1.167 158 N HN 0.284 8.601 8.380 -0.002 0.062 0.515 159 S N -1.854 113.830 115.700 -0.026 0.000 2.599 159 S HA 0.556 nan 4.470 nan 0.000 0.287 159 S C -1.309 173.333 174.600 0.070 0.000 1.105 159 S CA -0.939 57.259 58.200 -0.003 0.000 0.899 159 S CB 2.451 65.690 63.200 0.064 0.000 1.100 159 S HN -0.688 7.630 8.310 0.013 0.000 0.482 160 Q N -0.424 119.435 119.800 0.098 0.000 2.315 160 Q HA 0.389 nan 4.340 nan 0.000 0.273 160 Q C -1.953 174.131 176.000 0.140 0.000 1.053 160 Q CA -0.573 55.289 55.803 0.099 0.000 0.817 160 Q CB 4.693 33.469 28.738 0.062 0.000 1.326 160 Q HN 0.408 8.742 8.270 0.107 0.000 0.423 161 E N 2.311 122.588 120.200 0.128 0.000 2.299 161 E HA 0.830 nan 4.350 nan 0.000 0.265 161 E C -1.596 175.068 176.600 0.107 0.000 0.911 161 E CA -1.921 54.561 56.400 0.136 0.000 0.789 161 E CB 3.479 33.260 29.700 0.135 0.000 1.246 161 E HN 0.118 8.542 8.360 0.107 0.000 0.427 162 S N -0.336 115.432 115.700 0.113 0.000 2.546 162 S HA 0.259 nan 4.470 nan 0.000 0.272 162 S C -2.724 171.948 174.600 0.119 0.000 1.140 162 S CA -0.441 57.819 58.200 0.100 0.000 0.920 162 S CB 2.034 65.286 63.200 0.087 0.000 1.083 162 S HN 0.294 8.682 8.310 0.130 0.000 0.476 163 V N 4.667 124.650 119.914 0.114 0.000 2.628 163 V HA 0.596 nan 4.120 nan 0.000 0.306 163 V C -0.757 175.413 176.094 0.128 0.000 1.045 163 V CA -2.339 60.042 62.300 0.136 0.000 0.905 163 V CB 2.772 34.668 31.823 0.121 0.000 0.997 163 V HN 0.057 8.306 8.190 0.098 0.000 0.436 164 T N 6.429 121.062 114.554 0.132 0.000 2.770 164 T HA 0.257 nan 4.350 nan 0.000 0.281 164 T C -0.327 174.478 174.700 0.175 0.000 0.981 164 T CA -0.866 61.303 62.100 0.114 0.000 0.955 164 T CB 0.758 69.659 68.868 0.055 0.000 1.060 164 T HN 0.388 8.706 8.240 0.131 0.000 0.531 165 E N -0.798 119.477 120.200 0.127 0.000 2.359 165 E HA 0.058 nan 4.350 nan 0.000 0.255 165 E C -0.172 176.304 176.600 -0.207 0.000 1.191 165 E CA -0.800 55.685 56.400 0.142 0.000 0.952 165 E CB 0.899 30.769 29.700 0.283 0.000 1.152 165 E HN 0.048 8.466 8.360 0.096 0.000 0.496 166 Q N -0.841 118.527 119.800 -0.722 0.000 2.361 166 Q HA -0.146 nan 4.340 nan 0.000 0.276 166 Q C -0.588 174.940 176.000 -0.786 0.000 1.022 166 Q CA 0.345 55.460 55.803 -1.148 0.000 0.898 166 Q CB 0.534 28.329 28.738 -1.572 0.000 1.246 166 Q HN 0.090 7.955 8.270 -0.675 0.000 0.410 167 D N 3.062 123.144 120.400 -0.530 0.000 2.389 167 D HA -0.029 nan 4.640 nan 0.000 0.247 167 D C 1.070 177.232 176.300 -0.229 0.000 1.128 167 D CA 0.449 54.278 54.000 -0.286 0.000 0.884 167 D CB 1.450 42.121 40.800 -0.215 0.000 1.194 167 D HN 0.243 8.263 8.370 -0.583 0.000 0.441 168 S N 5.650 121.295 115.700 -0.092 0.000 2.442 168 S HA -0.165 nan 4.470 nan 0.000 0.236 168 S C 0.760 175.346 174.600 -0.024 0.000 1.007 168 S CA 3.069 61.264 58.200 -0.007 0.000 0.965 168 S CB -0.188 63.040 63.200 0.047 0.000 0.773 168 S HN 0.570 8.843 8.310 -0.061 0.000 0.504 169 K N -1.588 118.780 120.400 -0.053 0.000 2.141 169 K HA 0.133 nan 4.320 nan 0.000 0.202 169 K C 1.008 177.568 176.600 -0.068 0.000 1.045 169 K CA 1.594 57.855 56.287 -0.044 0.000 0.971 169 K CB 0.850 33.328 32.500 -0.035 0.000 0.795 169 K HN -0.532 7.842 8.250 -0.069 -0.166 0.459 170 D N -5.354 114.983 120.400 -0.104 0.000 2.503 170 D HA 0.132 nan 4.640 nan 0.000 0.218 170 D C -0.319 175.863 176.300 -0.196 0.000 1.183 170 D CA -1.249 52.678 54.000 -0.123 0.000 0.827 170 D CB 1.172 41.915 40.800 -0.094 0.000 1.034 170 D HN -0.575 7.963 8.370 -0.117 -0.239 0.510 171 S N -3.408 112.137 115.700 -0.257 0.000 3.476 171 S HA -0.520 nan 4.470 nan 0.000 0.309 171 S C -0.620 173.705 174.600 -0.458 0.000 1.222 171 S CA 1.332 59.299 58.200 -0.387 0.000 0.922 171 S CB -1.087 61.909 63.200 -0.340 0.000 1.023 171 S HN 0.267 8.438 8.310 -0.232 0.000 0.591 172 T N -5.768 108.559 114.554 -0.378 0.000 2.897 172 T HA 0.523 nan 4.350 nan 0.000 0.278 172 T C -1.161 173.201 174.700 -0.563 0.000 0.981 172 T CA -1.551 60.350 62.100 -0.330 0.000 0.973 172 T CB 2.151 70.919 68.868 -0.167 0.000 1.092 172 T HN -0.813 7.426 8.240 -0.311 -0.186 0.543 173 Y N -1.801 118.217 120.300 -0.471 0.000 2.621 173 Y HA 0.660 nan 4.550 nan 0.000 0.334 173 Y C -0.929 174.461 175.900 -0.849 0.000 1.074 173 Y CA -2.071 55.654 58.100 -0.625 0.000 1.149 173 Y CB 3.853 41.869 38.460 -0.741 0.000 1.302 173 Y HN 0.684 8.720 8.280 -0.407 0.000 0.501 174 S N -1.655 113.884 115.700 -0.267 0.000 2.540 174 S HA 0.776 nan 4.470 nan 0.000 0.275 174 S C -2.560 172.182 174.600 0.238 0.000 1.123 174 S CA -0.743 57.466 58.200 0.015 0.000 0.907 174 S CB 3.006 66.241 63.200 0.059 0.000 1.081 174 S HN 0.214 8.477 8.310 -0.078 0.000 0.476 175 L N 2.340 123.830 121.223 0.445 0.000 2.381 175 L HA 0.828 nan 4.340 nan 0.000 0.268 175 L C -2.691 174.317 176.870 0.229 0.000 0.997 175 L CA -1.116 53.916 54.840 0.320 0.000 0.818 175 L CB 4.372 46.629 42.059 0.330 0.000 1.310 175 L HN 0.779 9.235 8.230 0.558 0.109 0.416 176 S N 3.800 119.612 115.700 0.187 0.000 2.502 176 S HA 0.624 nan 4.470 nan 0.000 0.304 176 S C -2.209 172.511 174.600 0.199 0.000 1.097 176 S CA -1.847 56.466 58.200 0.189 0.000 1.045 176 S CB 1.303 64.596 63.200 0.155 0.000 1.019 176 S HN 0.674 9.087 8.310 0.172 0.000 0.481 177 S N 5.671 121.530 115.700 0.264 0.000 2.502 177 S HA 0.652 nan 4.470 nan 0.000 0.304 177 S C -1.770 173.133 174.600 0.505 0.000 1.097 177 S CA -1.802 56.617 58.200 0.366 0.000 1.045 177 S CB 1.766 65.187 63.200 0.368 0.000 1.019 177 S HN 0.687 9.168 8.310 0.284 0.000 0.481 178 T N 8.295 123.048 114.554 0.332 0.000 2.786 178 T HA 0.606 nan 4.350 nan 0.000 0.283 178 T C -1.903 172.742 174.700 -0.093 0.000 0.992 178 T CA -0.239 61.951 62.100 0.151 0.000 0.954 178 T CB 1.645 70.554 68.868 0.069 0.000 0.934 178 T HN 0.890 9.290 8.240 0.266 0.000 0.440 179 L N 8.048 128.988 121.223 -0.470 0.000 2.262 179 L HA 0.596 nan 4.340 nan 0.000 0.288 179 L C -1.966 174.696 176.870 -0.347 0.000 1.035 179 L CA -1.281 53.144 54.840 -0.692 0.000 0.820 179 L CB 2.290 43.492 42.059 -1.429 0.000 1.204 179 L HN 0.999 8.842 8.230 -0.469 0.106 0.424 180 T N 10.103 124.534 114.554 -0.205 0.000 2.749 180 T HA 0.623 nan 4.350 nan 0.000 0.287 180 T C -0.976 173.675 174.700 -0.082 0.000 0.970 180 T CA 0.030 62.054 62.100 -0.126 0.000 0.980 180 T CB 0.356 69.175 68.868 -0.081 0.000 0.924 180 T HN 0.417 8.545 8.240 -0.186 0.000 0.456 181 L N 4.327 125.518 121.223 -0.054 0.000 2.303 181 L HA 0.613 nan 4.340 nan 0.000 0.256 181 L C -0.817 176.067 176.870 0.023 0.000 1.034 181 L CA -2.214 52.636 54.840 0.017 0.000 0.832 181 L CB 4.222 46.345 42.059 0.107 0.000 1.403 181 L HN 1.021 9.201 8.230 -0.083 0.000 0.419 182 S N -1.761 113.975 115.700 0.059 0.000 2.601 182 S HA 0.256 nan 4.470 nan 0.000 0.271 182 S C 0.885 175.542 174.600 0.096 0.000 1.305 182 S CA -0.935 57.297 58.200 0.053 0.000 1.022 182 S CB 1.388 64.620 63.200 0.052 0.000 0.940 182 S HN 0.017 8.373 8.310 0.076 0.000 0.525 183 K N 3.788 124.232 120.400 0.074 0.000 2.074 183 K HA -0.439 nan 4.320 nan 0.000 0.209 183 K C 1.472 178.173 176.600 0.167 0.000 1.048 183 K CA 3.854 60.214 56.287 0.121 0.000 0.926 183 K CB -0.235 32.308 32.500 0.073 0.000 0.713 183 K HN 0.423 8.596 8.250 0.041 0.102 0.444 184 A N -2.727 120.158 122.820 0.108 0.000 1.883 184 A HA -0.283 nan 4.320 nan 0.000 0.217 184 A C 2.053 179.698 177.584 0.101 0.000 1.186 184 A CA 2.955 55.043 52.037 0.084 0.000 0.624 184 A CB -0.901 18.130 19.000 0.053 0.000 0.822 184 A HN 0.151 8.343 8.150 0.083 0.007 0.444 185 D N -1.826 118.660 120.400 0.144 0.000 2.144 185 D HA -0.290 nan 4.640 nan 0.000 0.200 185 D C 1.602 178.108 176.300 0.343 0.000 0.978 185 D CA 3.361 57.485 54.000 0.207 0.000 0.833 185 D CB 0.286 41.212 40.800 0.210 0.000 0.961 185 D HN -0.792 7.658 8.370 0.133 0.000 0.470 186 Y N 0.057 120.481 120.300 0.207 0.000 2.145 186 Y HA -0.428 nan 4.550 nan 0.000 0.286 186 Y C 2.162 178.224 175.900 0.269 0.000 1.145 186 Y CA 3.315 61.573 58.100 0.263 0.000 1.148 186 Y CB 0.190 38.694 38.460 0.074 0.000 0.981 186 Y HN -0.087 8.408 8.280 0.358 0.000 0.507 187 E N -3.676 116.555 120.200 0.050 0.000 2.409 187 E HA -0.240 nan 4.350 nan 0.000 0.198 187 E C 0.687 177.226 176.600 -0.101 0.000 1.024 187 E CA 1.649 58.006 56.400 -0.072 0.000 0.861 187 E CB -0.921 28.793 29.700 0.025 0.000 0.788 187 E HN -0.022 8.465 8.360 0.212 0.000 0.521 188 K N -3.635 116.678 120.400 -0.145 0.000 2.366 188 K HA -0.184 nan 4.320 nan 0.000 0.198 188 K C 0.563 176.806 176.600 -0.594 0.000 1.044 188 K CA 0.769 56.825 56.287 -0.386 0.000 0.973 188 K CB 0.630 32.801 32.500 -0.549 0.000 0.767 188 K HN -0.726 7.309 8.250 -0.041 0.191 0.475 189 H N -3.015 116.034 119.070 -0.036 0.000 2.771 189 H HA 0.268 nan 4.556 nan 0.000 0.367 189 H C -0.815 174.474 175.328 -0.064 0.000 1.172 189 H CA -0.722 55.266 56.048 -0.100 0.000 1.186 189 H CB 2.201 31.815 29.762 -0.247 0.000 1.790 189 H HN -0.546 7.666 8.280 -0.032 0.050 0.556 190 K N 0.818 121.228 120.400 0.016 0.000 2.216 190 K HA 0.167 nan 4.320 nan 0.000 0.207 190 K C -0.684 175.929 176.600 0.022 0.000 1.041 190 K CA 0.637 56.941 56.287 0.027 0.000 0.966 190 K CB 1.597 34.098 32.500 0.001 0.000 0.955 190 K HN -0.206 8.401 8.250 -0.009 -0.362 0.468 191 V N -0.133 119.709 119.914 -0.121 0.000 2.407 191 V HA 0.331 nan 4.120 nan 0.000 0.278 191 V C -0.981 174.874 176.094 -0.397 0.000 1.037 191 V CA -0.608 61.592 62.300 -0.167 0.000 0.900 191 V CB -0.438 31.312 31.823 -0.121 0.000 0.983 191 V HN -0.479 7.928 8.190 -0.136 -0.298 0.459 192 Y N 6.664 126.708 120.300 -0.427 0.000 2.328 192 Y HA 0.592 nan 4.550 nan 0.000 0.336 192 Y C -2.050 173.683 175.900 -0.277 0.000 0.960 192 Y CA -1.715 56.147 58.100 -0.397 0.000 1.134 192 Y CB 2.174 40.210 38.460 -0.706 0.000 1.166 192 Y HN 0.630 8.707 8.280 -0.338 0.000 0.464 193 A N 3.353 126.201 122.820 0.046 0.000 2.469 193 A HA 0.845 nan 4.320 nan 0.000 0.299 193 A C -2.734 174.853 177.584 0.004 0.000 1.098 193 A CA -2.422 49.630 52.037 0.024 0.000 0.737 193 A CB 4.035 23.010 19.000 -0.042 0.000 1.312 193 A HN 0.913 9.108 8.150 0.075 0.000 0.414 194 c N 1.458 119.961 118.600 -0.162 0.000 2.346 194 c HA 0.623 nan 4.570 nan 0.000 0.326 194 c C -1.801 172.117 174.090 -0.287 0.000 1.224 194 c CA -1.889 54.177 56.329 -0.438 0.000 1.408 194 c CB 1.263 43.420 42.510 -0.588 0.000 2.089 194 c HN 0.762 8.928 8.230 -0.107 0.000 0.456 195 E N 8.810 128.848 120.200 -0.271 0.000 2.134 195 E HA 0.625 nan 4.350 nan 0.000 0.278 195 E C -2.052 174.429 176.600 -0.200 0.000 0.959 195 E CA -1.338 54.950 56.400 -0.187 0.000 0.783 195 E CB 2.960 32.581 29.700 -0.132 0.000 1.095 195 E HN 0.677 8.846 8.360 -0.317 0.000 0.399 196 V N 7.644 127.453 119.914 -0.174 0.000 2.513 196 V HA 0.666 nan 4.120 nan 0.000 0.299 196 V C -1.399 174.620 176.094 -0.125 0.000 1.035 196 V CA -1.284 60.912 62.300 -0.173 0.000 0.889 196 V CB 2.434 34.138 31.823 -0.198 0.000 0.988 196 V HN 0.906 8.893 8.190 -0.156 0.109 0.440 197 T N 9.599 124.086 114.554 -0.112 0.000 2.812 197 T HA 0.581 nan 4.350 nan 0.000 0.282 197 T C -2.284 172.396 174.700 -0.034 0.000 0.990 197 T CA -0.697 61.360 62.100 -0.071 0.000 0.960 197 T CB 1.431 70.256 68.868 -0.072 0.000 0.948 197 T HN 0.699 8.859 8.240 -0.132 0.000 0.438 198 H N 5.266 124.254 119.070 -0.137 0.000 3.085 198 H HA 0.219 nan 4.556 nan 0.000 0.356 198 H C -0.477 174.807 175.328 -0.074 0.000 1.178 198 H CA -0.281 55.685 56.048 -0.135 0.000 1.214 198 H CB 2.368 32.011 29.762 -0.198 0.000 1.881 198 H HN 0.155 8.439 8.280 0.006 0.000 0.538 199 Q N 7.236 126.687 119.800 -0.581 0.000 2.217 199 Q HA -0.311 nan 4.340 nan 0.000 0.209 199 Q C 1.020 176.940 176.000 -0.133 0.000 0.988 199 Q CA 2.768 58.374 55.803 -0.329 0.000 0.878 199 Q CB 0.093 28.616 28.738 -0.358 0.000 0.909 199 Q HN 0.852 8.580 8.270 -0.903 0.000 0.424 200 G N -3.199 105.603 108.800 0.004 0.000 2.776 200 G HA2 -0.105 nan 3.960 nan 0.000 0.209 200 G HA3 -0.105 nan 3.960 nan 0.000 0.209 200 G C -0.699 174.261 174.900 0.100 0.000 1.145 200 G CA -0.022 45.171 45.100 0.156 0.000 0.791 200 G HN -0.081 8.143 8.290 -0.064 0.028 0.530 201 L N -1.034 120.224 121.223 0.059 0.000 2.346 201 L HA 0.305 nan 4.340 nan 0.000 0.276 201 L C 0.050 176.917 176.870 -0.005 0.000 1.006 201 L CA -0.786 54.067 54.840 0.022 0.000 0.817 201 L CB 2.004 44.071 42.059 0.013 0.000 1.272 201 L HN -0.512 7.549 8.230 0.034 0.190 0.421 202 S N 2.563 118.258 115.700 -0.009 0.000 2.428 202 S HA -0.098 nan 4.470 nan 0.000 0.230 202 S C -0.114 174.472 174.600 -0.023 0.000 1.014 202 S CA 1.332 59.523 58.200 -0.016 0.000 0.957 202 S CB 0.398 63.591 63.200 -0.012 0.000 0.784 202 S HN 0.402 8.708 8.310 -0.005 0.000 0.499 203 S N -0.004 115.681 115.700 -0.026 0.000 2.579 203 S HA 0.506 nan 4.470 nan 0.000 0.272 203 S C -2.855 171.721 174.600 -0.040 0.000 1.141 203 S CA -2.408 55.772 58.200 -0.032 0.000 0.843 203 S CB 1.574 64.756 63.200 -0.030 0.000 1.122 203 S HN -0.434 7.844 8.310 -0.023 0.018 0.468 204 P HA -0.053 nan 4.420 nan 0.000 0.265 204 P C -1.653 175.607 177.300 -0.067 0.000 1.193 204 P CA 0.183 63.247 63.100 -0.061 0.000 0.765 204 P CB 0.366 32.028 31.700 -0.063 0.000 0.823 205 V N 5.691 125.555 119.914 -0.082 0.000 2.394 205 V HA 0.201 nan 4.120 nan 0.000 0.282 205 V C -0.601 175.429 176.094 -0.108 0.000 1.031 205 V CA -0.565 61.680 62.300 -0.091 0.000 0.881 205 V CB 1.788 33.549 31.823 -0.103 0.000 0.982 205 V HN 0.367 8.503 8.190 -0.090 0.000 0.451 206 T N 9.440 123.936 114.554 -0.095 0.000 2.807 206 T HA 0.565 nan 4.350 nan 0.000 0.279 206 T C -1.310 173.337 174.700 -0.087 0.000 0.993 206 T CA -0.595 61.446 62.100 -0.097 0.000 0.970 206 T CB 1.047 69.869 68.868 -0.078 0.000 0.950 206 T HN 0.222 8.413 8.240 -0.082 0.000 0.441 207 K N 5.153 125.499 120.400 -0.090 0.000 2.324 207 K HA 0.563 nan 4.320 nan 0.000 0.253 207 K C -1.521 175.078 176.600 -0.002 0.000 0.932 207 K CA -1.918 54.335 56.287 -0.055 0.000 0.799 207 K CB 3.696 36.148 32.500 -0.081 0.000 1.154 207 K HN 0.531 8.712 8.250 -0.114 0.000 0.425 208 S N -0.015 115.714 115.700 0.049 0.000 2.656 208 S HA 0.816 nan 4.470 nan 0.000 0.273 208 S C -1.540 173.176 174.600 0.194 0.000 1.168 208 S CA -1.041 57.203 58.200 0.075 0.000 0.817 208 S CB 2.965 66.160 63.200 -0.009 0.000 1.146 208 S HN -0.039 8.299 8.310 0.045 0.000 0.475 209 F N -4.927 115.110 119.950 0.145 0.000 2.645 209 F HA 0.406 nan 4.527 nan 0.000 0.310 209 F C -3.161 172.745 175.800 0.176 0.000 1.102 209 F CA -1.296 56.787 58.000 0.138 0.000 0.952 209 F CB 2.146 41.229 39.000 0.138 0.000 1.326 209 F HN 0.583 8.731 8.300 -0.254 0.000 0.456 210 N N 1.011 119.924 118.700 0.354 0.000 2.407 210 N HA 0.477 nan 4.740 nan 0.000 0.277 210 N C -1.409 174.318 175.510 0.361 0.000 0.995 210 N CA -0.890 52.304 53.050 0.240 0.000 0.903 210 N CB 1.368 39.938 38.487 0.139 0.000 1.218 210 N HN 0.264 8.883 8.380 0.397 0.000 0.487 211 R N 4.183 124.892 120.500 0.348 0.000 2.488 211 R HA -0.040 nan 4.340 nan 0.000 0.306 211 R C 0.099 176.491 176.300 0.153 0.000 1.271 211 R CA 0.224 56.494 56.100 0.283 0.000 1.022 211 R CB -1.654 28.724 30.300 0.129 0.000 1.054 211 R HN -0.111 8.335 8.270 0.293 0.000 0.500 212 G N 3.049 111.937 108.800 0.146 0.000 2.434 212 G HA2 0.141 nan 3.960 nan 0.000 0.330 212 G HA3 0.141 nan 3.960 nan 0.000 0.330 212 G C -1.056 173.891 174.900 0.078 0.000 1.155 212 G CA -0.831 44.325 45.100 0.094 0.000 0.917 212 G HN -0.316 8.080 8.290 0.177 0.000 0.493 213 E N -0.749 119.485 120.200 0.057 0.000 2.344 213 E HA 0.063 nan 4.350 nan 0.000 0.270 213 E C 0.097 176.723 176.600 0.043 0.000 1.021 213 E CA 0.206 56.635 56.400 0.048 0.000 0.887 213 E CB 0.292 30.014 29.700 0.036 0.000 0.997 213 E HN 0.090 8.480 8.360 0.051 0.000 0.429 214 C N 0.000 119.324 119.300 0.040 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.037 59.018 0.032 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 8.256 8.230 0.043 0.000 0.568