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 1vax_1_F DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.637 122.035 120.400 -0.004 0.000 2.276 12 K HA 0.741 5.061 4.320 0.000 0.000 0.285 12 K C -0.235 176.362 176.600 -0.006 0.000 1.062 12 K CA -0.438 55.846 56.287 -0.005 0.000 0.918 12 K CB 0.700 33.197 32.500 -0.005 0.000 1.055 12 K HN 0.870 nan 8.250 nan 0.000 0.477 13 V N 2.909 122.819 119.914 -0.006 0.000 2.439 13 V HA 0.608 4.729 4.120 0.000 0.000 0.282 13 V C 0.238 176.326 176.094 -0.009 0.000 1.039 13 V CA -0.528 61.768 62.300 -0.007 0.000 0.913 13 V CB 1.203 33.023 31.823 -0.005 0.000 0.983 13 V HN 0.829 nan 8.190 nan 0.000 0.460 14 V N 3.487 123.394 119.914 -0.013 0.000 2.962 14 V HA 0.714 4.834 4.120 0.000 0.000 0.313 14 V C -0.761 175.315 176.094 -0.029 0.000 1.099 14 V CA -1.213 61.077 62.300 -0.018 0.000 0.971 14 V CB 1.938 33.751 31.823 -0.017 0.000 1.028 14 V HN 0.657 nan 8.190 nan 0.000 0.430 15 L N 3.780 124.977 121.223 -0.044 0.000 2.319 15 L HA 0.822 5.162 4.340 0.000 0.000 0.280 15 L C 0.670 177.495 176.870 -0.074 0.000 1.099 15 L CA 1.240 56.031 54.840 -0.082 0.000 0.828 15 L CB 0.569 42.547 42.059 -0.135 0.000 1.150 15 L HN 1.072 nan 8.230 nan 0.000 0.442 16 G N 3.652 112.411 108.800 -0.069 0.000 2.945 16 G HA2 0.246 4.206 3.960 0.000 0.000 0.156 16 G HA3 0.246 4.206 3.960 0.000 0.000 0.156 16 G C -0.652 174.217 174.900 -0.051 0.000 1.375 16 G CA -0.634 44.438 45.100 -0.047 0.000 1.039 16 G HN 0.654 nan 8.290 nan 0.000 0.586 17 Q N 0.383 120.166 119.800 -0.029 0.000 2.349 17 Q HA 0.304 4.645 4.340 0.000 0.000 0.287 17 Q C -0.460 175.529 176.000 -0.018 0.000 1.044 17 Q CA 0.668 56.462 55.803 -0.015 0.000 0.918 17 Q CB 0.445 29.180 28.738 -0.006 0.000 1.242 17 Q HN 0.665 nan 8.270 nan 0.000 0.405 18 N N 0.018 118.727 118.700 0.015 0.000 2.710 18 N HA 0.387 5.127 4.740 0.000 0.000 0.257 18 N C -1.907 173.674 175.510 0.119 0.000 1.327 18 N CA -0.957 52.120 53.050 0.045 0.000 0.861 18 N CB 1.470 39.940 38.487 -0.027 0.000 1.532 18 N HN 0.595 nan 8.380 nan 0.000 0.499 19 Q N -0.895 118.976 119.800 0.118 0.000 2.647 19 Q HA 0.507 4.848 4.340 0.000 0.000 0.283 19 Q C -1.943 174.106 176.000 0.082 0.000 0.943 19 Q CA -1.091 54.765 55.803 0.088 0.000 0.813 19 Q CB 1.818 30.530 28.738 -0.044 0.000 1.477 19 Q HN 0.840 nan 8.270 nan 0.000 0.393 20 Y N -1.326 118.842 120.300 -0.221 0.000 2.624 20 Y HA 0.885 5.435 4.550 -0.000 0.000 0.334 20 Y C -0.780 174.945 175.900 -0.292 0.000 1.155 20 Y CA 0.011 57.963 58.100 -0.246 0.000 1.046 20 Y CB 1.392 39.678 38.460 -0.290 0.000 1.316 20 Y HN 1.125 nan 8.280 nan 0.000 0.457 21 G N 1.664 110.138 108.800 -0.544 0.000 2.335 21 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 21 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 21 G C -2.201 172.528 174.900 -0.286 0.000 1.261 21 G CA -1.219 43.519 45.100 -0.603 0.000 0.871 21 G HN 0.628 nan 8.290 nan 0.000 0.491 22 K N 0.227 120.480 120.400 -0.245 0.000 2.185 22 K HA 0.784 5.104 4.320 0.000 0.000 0.269 22 K C -0.005 176.522 176.600 -0.121 0.000 0.987 22 K CA 0.167 56.374 56.287 -0.134 0.000 0.865 22 K CB 1.263 33.709 32.500 -0.090 0.000 1.090 22 K HN 0.996 nan 8.250 nan 0.000 0.450 23 A N 3.589 126.359 122.820 -0.083 0.000 2.325 23 A HA 0.443 4.763 4.320 0.000 0.000 0.333 23 A C -0.869 176.697 177.584 -0.030 0.000 1.155 23 A CA -0.423 51.573 52.037 -0.068 0.000 0.814 23 A CB 0.215 19.177 19.000 -0.064 0.000 1.206 23 A HN 0.933 nan 8.150 nan 0.000 0.482 24 E N 0.001 120.189 120.200 -0.020 0.000 2.246 24 E HA -0.127 4.223 4.350 0.000 0.000 0.211 24 E C -0.828 175.791 176.600 0.032 0.000 1.278 24 E CA 0.394 56.803 56.400 0.015 0.000 0.694 24 E CB -1.564 28.151 29.700 0.026 0.000 1.166 24 E HN 0.391 nan 8.360 nan 0.000 0.370 25 V N 2.256 122.179 119.914 0.014 0.000 2.372 25 V HA 0.104 4.224 4.120 0.000 0.000 0.261 25 V C 0.878 177.000 176.094 0.048 0.000 1.055 25 V CA -0.175 62.137 62.300 0.020 0.000 0.930 25 V CB 0.844 32.615 31.823 -0.087 0.000 1.031 25 V HN 0.204 nan 8.190 nan 0.000 0.479 26 R N 5.262 125.840 120.500 0.130 0.000 2.242 26 R HA 0.351 4.691 4.340 0.000 0.000 0.334 26 R C -0.617 175.811 176.300 0.213 0.000 1.071 26 R CA -0.306 55.892 56.100 0.163 0.000 0.922 26 R CB 0.908 31.299 30.300 0.153 0.000 1.023 26 R HN 0.483 nan 8.270 nan 0.000 0.458 27 L N 4.062 125.377 121.223 0.153 0.000 2.341 27 L HA 0.498 4.838 4.340 0.000 0.000 0.278 27 L C -1.147 175.805 176.870 0.137 0.000 1.005 27 L CA -0.715 54.227 54.840 0.171 0.000 0.818 27 L CB 2.153 44.210 42.059 -0.003 0.000 1.259 27 L HN 0.193 nan 8.230 nan 0.000 0.418 28 V N 5.107 125.098 119.914 0.129 0.000 2.443 28 V HA 0.405 4.525 4.120 0.000 0.000 0.293 28 V C -0.450 175.651 176.094 0.011 0.000 1.021 28 V CA -0.736 61.590 62.300 0.044 0.000 0.848 28 V CB 1.907 33.728 31.823 -0.004 0.000 0.998 28 V HN 0.754 nan 8.190 nan 0.000 0.424 29 K N 4.701 125.082 120.400 -0.032 0.000 2.307 29 K HA 0.644 4.964 4.320 0.000 0.000 0.263 29 K C -1.244 175.255 176.600 -0.167 0.000 0.973 29 K CA -0.327 55.915 56.287 -0.074 0.000 0.846 29 K CB 1.650 34.100 32.500 -0.082 0.000 1.100 29 K HN 0.386 nan 8.250 nan 0.000 0.438 30 V N 4.265 124.082 119.914 -0.162 0.000 2.394 30 V HA 0.368 4.488 4.120 0.000 0.000 0.282 30 V C -0.308 175.658 176.094 -0.214 0.000 1.031 30 V CA -0.692 61.488 62.300 -0.201 0.000 0.881 30 V CB 1.658 33.370 31.823 -0.185 0.000 0.982 30 V HN 0.854 nan 8.190 nan 0.000 0.451 31 T N 5.993 120.419 114.554 -0.213 0.000 2.733 31 T HA 0.427 4.777 4.350 0.000 0.000 0.294 31 T C 0.466 175.028 174.700 -0.231 0.000 0.956 31 T CA -0.491 61.495 62.100 -0.191 0.000 0.987 31 T CB 0.258 69.035 68.868 -0.153 0.000 0.920 31 T HN 0.837 nan 8.240 nan 0.000 0.470 32 R N 1.336 121.673 120.500 -0.272 0.000 2.661 32 R HA 0.214 4.554 4.340 0.000 0.000 0.429 32 R C 0.486 176.704 176.300 -0.137 0.000 1.044 32 R CA -0.571 55.313 56.100 -0.361 0.000 1.065 32 R CB -0.709 29.116 30.300 -0.791 0.000 1.377 32 R HN 0.383 nan 8.270 nan 0.000 0.600 33 N N 0.205 118.859 118.700 -0.077 0.000 2.309 33 N HA -0.131 4.609 4.740 0.000 0.000 0.182 33 N C 0.442 175.952 175.510 0.001 0.000 1.018 33 N CA 1.442 54.470 53.050 -0.037 0.000 0.876 33 N CB 0.006 38.473 38.487 -0.034 0.000 0.972 33 N HN 0.486 nan 8.380 nan 0.000 0.434 34 T N -5.321 109.252 114.554 0.032 0.000 2.910 34 T HA 0.744 5.094 4.350 0.000 0.000 0.287 34 T C 0.908 175.703 174.700 0.158 0.000 1.050 34 T CA -0.548 61.594 62.100 0.070 0.000 1.011 34 T CB 1.515 70.418 68.868 0.058 0.000 1.195 34 T HN 0.025 nan 8.240 nan 0.000 0.540 35 A N 0.096 123.000 122.820 0.140 0.000 2.121 35 A HA 0.137 4.457 4.320 0.000 0.000 0.218 35 A C 1.603 179.304 177.584 0.195 0.000 1.154 35 A CA 0.722 52.856 52.037 0.162 0.000 0.679 35 A CB -0.635 18.408 19.000 0.071 0.000 0.795 35 A HN 0.656 nan 8.150 nan 0.000 0.458 36 R N 1.585 122.197 120.500 0.186 0.000 2.608 36 R HA 0.165 4.505 4.340 0.000 0.000 0.277 36 R C -0.626 175.855 176.300 0.301 0.000 1.341 36 R CA -0.125 56.081 56.100 0.177 0.000 1.199 36 R CB -1.344 29.020 30.300 0.106 0.000 1.156 36 R HN 0.640 nan 8.270 nan 0.000 0.558 37 H N 1.763 120.945 119.070 0.187 0.000 2.815 37 H HA 0.099 4.656 4.556 0.000 0.000 0.350 37 H C -0.110 175.356 175.328 0.230 0.000 1.080 37 H CA -0.173 55.996 56.048 0.203 0.000 1.433 37 H CB 1.016 30.948 29.762 0.283 0.000 1.432 37 H HN 0.391 nan 8.280 nan 0.000 0.592 38 E N 2.470 122.763 120.200 0.155 0.000 2.227 38 E HA 0.336 4.686 4.350 0.000 0.000 0.268 38 E C -0.448 176.042 176.600 -0.184 0.000 0.907 38 E CA -0.787 55.621 56.400 0.014 0.000 0.786 38 E CB 2.603 32.288 29.700 -0.026 0.000 1.191 38 E HN 0.355 nan 8.360 nan 0.000 0.411 39 I N 1.933 122.306 120.570 -0.328 0.000 2.465 39 I HA 0.283 4.453 4.170 0.000 0.000 0.291 39 I C -0.263 175.703 176.117 -0.253 0.000 1.014 39 I CA -0.562 60.470 61.300 -0.447 0.000 1.093 39 I CB 1.628 39.075 38.000 -0.923 0.000 1.267 39 I HN 0.338 nan 8.210 nan 0.000 0.431 40 Q N 3.815 123.493 119.800 -0.203 0.000 2.325 40 Q HA 0.360 4.700 4.340 0.000 0.000 0.270 40 Q C -1.256 174.740 176.000 -0.007 0.000 1.020 40 Q CA -0.631 55.120 55.803 -0.087 0.000 0.785 40 Q CB 2.733 31.375 28.738 -0.160 0.000 1.259 40 Q HN 0.385 nan 8.270 nan 0.000 0.452 41 D N 3.791 124.242 120.400 0.084 0.000 2.425 41 D HA 0.477 5.118 4.640 0.000 0.000 0.240 41 D C -1.323 175.056 176.300 0.131 0.000 1.080 41 D CA -0.236 53.886 54.000 0.204 0.000 0.836 41 D CB 0.826 41.933 40.800 0.511 0.000 1.125 41 D HN 0.452 nan 8.370 nan 0.000 0.525 42 L N 2.855 124.137 121.223 0.099 0.000 2.333 42 L HA 0.517 4.857 4.340 0.000 0.000 0.263 42 L C 0.116 177.029 176.870 0.073 0.000 1.014 42 L CA -0.974 53.842 54.840 -0.039 0.000 0.820 42 L CB 2.400 44.400 42.059 -0.099 0.000 1.352 42 L HN 0.277 nan 8.230 nan 0.000 0.421 43 N N 0.927 119.618 118.700 -0.015 0.000 2.569 43 N HA 0.467 5.207 4.740 0.000 0.000 0.254 43 N C -1.611 173.888 175.510 -0.017 0.000 1.004 43 N CA -0.341 52.759 53.050 0.083 0.000 0.904 43 N CB 1.563 40.165 38.487 0.192 0.000 1.165 43 N HN 0.254 nan 8.380 nan 0.000 0.513 44 V N 2.239 122.148 119.914 -0.010 0.000 2.472 44 V HA 0.472 4.592 4.120 0.000 0.000 0.290 44 V C 0.255 176.329 176.094 -0.034 0.000 1.037 44 V CA -0.300 61.987 62.300 -0.021 0.000 0.908 44 V CB 1.631 33.455 31.823 0.002 0.000 0.985 44 V HN 0.536 nan 8.190 nan 0.000 0.454 45 T N 2.960 117.487 114.554 -0.045 0.000 2.848 45 T HA 0.458 4.808 4.350 0.000 0.000 0.285 45 T C -0.491 174.138 174.700 -0.117 0.000 0.995 45 T CA -0.390 61.657 62.100 -0.088 0.000 0.970 45 T CB 1.536 70.340 68.868 -0.107 0.000 0.976 45 T HN 0.705 nan 8.240 nan 0.000 0.441 46 S N 3.342 118.934 115.700 -0.180 0.000 2.552 46 S HA 0.560 5.030 4.470 0.000 0.000 0.314 46 S C -1.183 173.086 174.600 -0.552 0.000 1.099 46 S CA -0.609 57.407 58.200 -0.306 0.000 1.070 46 S CB 0.752 63.927 63.200 -0.042 0.000 0.998 46 S HN 0.669 nan 8.310 nan 0.000 0.474 47 Q N 3.643 122.933 119.800 -0.849 0.000 2.323 47 Q HA 0.534 4.874 4.340 0.000 0.000 0.271 47 Q C -1.215 174.289 176.000 -0.826 0.000 1.048 47 Q CA -0.673 54.683 55.803 -0.744 0.000 0.792 47 Q CB 2.192 30.617 28.738 -0.522 0.000 1.280 47 Q HN 0.643 nan 8.270 nan 0.000 0.441 48 L N 1.821 122.649 121.223 -0.658 0.000 2.344 48 L HA 0.673 5.014 4.340 0.000 0.000 0.272 48 L C -0.178 176.742 176.870 0.082 0.000 1.035 48 L CA -0.837 53.829 54.840 -0.290 0.000 0.807 48 L CB 1.298 43.246 42.059 -0.185 0.000 1.237 48 L HN 0.428 nan 8.230 nan 0.000 0.442 49 R N 0.463 121.110 120.500 0.246 0.000 2.744 49 R HA 0.839 5.180 4.340 0.000 0.000 0.279 49 R C -0.330 176.110 176.300 0.234 0.000 0.977 49 R CA -0.552 55.741 56.100 0.322 0.000 0.906 49 R CB 2.318 32.679 30.300 0.101 0.000 1.197 49 R HN 0.885 nan 8.270 nan 0.000 0.463 50 G N 0.826 109.633 108.800 0.011 0.000 2.398 50 G HA2 -0.062 3.898 3.960 0.000 0.000 0.251 50 G HA3 -0.062 3.898 3.960 0.000 0.000 0.251 50 G C -1.797 172.792 174.900 -0.519 0.000 1.277 50 G CA -0.760 44.162 45.100 -0.297 0.000 0.927 50 G HN 0.523 nan 8.290 nan 0.000 0.477 51 D N 0.275 120.355 120.400 -0.532 0.000 2.422 51 D HA 0.551 5.192 4.640 0.000 0.000 0.227 51 D C -0.083 175.977 176.300 -0.400 0.000 1.190 51 D CA -0.369 53.445 54.000 -0.310 0.000 0.905 51 D CB -0.358 40.397 40.800 -0.075 0.000 1.034 51 D HN 0.240 nan 8.370 nan 0.000 0.507 52 F N 1.948 121.990 119.950 0.152 0.000 2.764 52 F HA 0.184 4.711 4.527 0.000 0.000 0.310 52 F C 1.781 177.673 175.800 0.153 0.000 1.124 52 F CA -0.622 57.465 58.000 0.146 0.000 1.252 52 F CB 0.576 39.686 39.000 0.183 0.000 1.010 52 F HN 0.271 nan 8.300 nan 0.000 0.518 53 E N 1.953 122.251 120.200 0.164 0.000 2.049 53 E HA -0.245 4.105 4.350 0.000 0.000 0.198 53 E C 2.298 178.950 176.600 0.087 0.000 1.007 53 E CA 2.001 58.454 56.400 0.089 0.000 0.809 53 E CB -0.096 29.619 29.700 0.026 0.000 0.749 53 E HN 0.335 nan 8.360 nan 0.000 0.450 54 A N 0.539 123.370 122.820 0.018 0.000 1.933 54 A HA -0.022 4.298 4.320 0.000 0.000 0.218 54 A C 2.423 179.980 177.584 -0.046 0.000 1.175 54 A CA 2.001 54.008 52.037 -0.050 0.000 0.628 54 A CB -0.966 17.939 19.000 -0.159 0.000 0.814 54 A HN 0.406 nan 8.150 nan 0.000 0.444 55 A N -0.762 122.042 122.820 -0.026 0.000 1.933 55 A HA -0.150 4.170 4.320 0.000 0.000 0.218 55 A C 1.953 179.443 177.584 -0.157 0.000 1.175 55 A CA 1.985 53.947 52.037 -0.125 0.000 0.628 55 A CB -0.741 18.146 19.000 -0.188 0.000 0.814 55 A HN 0.674 nan 8.150 nan 0.000 0.444 56 H N -0.624 118.408 119.070 -0.063 0.000 2.384 56 H HA -0.016 4.540 4.556 0.000 0.000 0.300 56 H C 2.571 177.871 175.328 -0.048 0.000 1.057 56 H CA 1.986 58.002 56.048 -0.054 0.000 1.370 56 H CB -0.254 29.492 29.762 -0.027 0.000 1.417 56 H HN 0.631 nan 8.280 nan 0.000 0.527 57 T N -2.749 111.857 114.554 0.087 0.000 3.043 57 T HA 0.218 4.568 4.350 0.000 0.000 0.263 57 T C 1.741 176.436 174.700 -0.009 0.000 1.094 57 T CA 0.747 62.864 62.100 0.029 0.000 1.127 57 T CB 0.132 69.010 68.868 0.017 0.000 0.905 57 T HN 0.313 nan 8.240 nan 0.000 0.490 58 A N -0.163 122.640 122.820 -0.030 0.000 2.548 58 A HA 0.706 5.026 4.320 0.000 0.000 0.236 58 A C 1.718 179.261 177.584 -0.068 0.000 1.246 58 A CA 0.437 52.445 52.037 -0.048 0.000 0.993 58 A CB -0.158 18.810 19.000 -0.054 0.000 1.209 58 A HN 1.259 nan 8.150 nan 0.000 0.570 59 G N 0.527 109.275 108.800 -0.087 0.000 2.143 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 59 G C -0.139 174.690 174.900 -0.119 0.000 0.991 59 G CA 0.428 45.462 45.100 -0.111 0.000 0.689 59 G HN 0.717 nan 8.290 nan 0.000 0.522 60 D N 0.302 120.627 120.400 -0.125 0.000 2.336 60 D HA 0.313 4.953 4.640 0.000 0.000 0.249 60 D C 1.085 177.277 176.300 -0.180 0.000 1.213 60 D CA -0.595 53.318 54.000 -0.146 0.000 0.870 60 D CB 0.135 40.840 40.800 -0.160 0.000 1.076 60 D HN 0.105 nan 8.370 nan 0.000 0.483 61 N N 3.182 121.784 118.700 -0.163 0.000 2.276 61 N HA 0.068 4.809 4.740 0.000 0.000 0.212 61 N C 1.210 176.623 175.510 -0.162 0.000 1.127 61 N CA 0.072 53.022 53.050 -0.167 0.000 0.834 61 N CB 0.714 39.120 38.487 -0.136 0.000 1.014 61 N HN 0.505 nan 8.380 nan 0.000 0.491 62 A N 0.377 123.066 122.820 -0.219 0.000 1.978 62 A HA -0.187 4.133 4.320 0.000 0.000 0.220 62 A C 1.421 178.825 177.584 -0.300 0.000 1.170 62 A CA 1.391 53.291 52.037 -0.228 0.000 0.636 62 A CB -0.413 18.413 19.000 -0.291 0.000 0.810 62 A HN 0.261 nan 8.150 nan 0.000 0.448 63 H N -1.462 117.281 119.070 -0.545 0.000 2.553 63 H HA 0.237 4.794 4.556 0.000 0.000 0.265 63 H C 0.049 175.298 175.328 -0.132 0.000 0.964 63 H CA -0.197 55.287 56.048 -0.940 0.000 1.156 63 H CB -0.166 29.047 29.762 -0.915 0.000 1.411 63 H HN 0.165 nan 8.280 nan 0.000 0.558 64 V N 2.683 122.597 119.914 0.000 0.000 2.326 64 V HA 0.025 4.145 4.120 0.000 0.000 0.249 64 V C 0.371 176.508 176.094 0.071 0.000 1.114 64 V CA -0.394 61.876 62.300 -0.051 0.000 1.028 64 V CB 0.243 31.903 31.823 -0.271 0.000 1.170 64 V HN -0.043 nan 8.190 nan 0.000 0.494 65 V N 5.515 125.537 119.914 0.180 0.000 2.425 65 V HA 0.215 4.335 4.120 0.000 0.000 0.276 65 V C 1.217 177.375 176.094 0.106 0.000 1.017 65 V CA -0.056 62.279 62.300 0.058 0.000 1.062 65 V CB 0.382 32.094 31.823 -0.186 0.000 0.997 65 V HN 0.942 nan 8.190 nan 0.000 0.476 66 A N 4.644 127.513 122.820 0.081 0.000 2.609 66 A HA 0.125 4.445 4.320 0.000 0.000 0.232 66 A C 1.760 179.373 177.584 0.049 0.000 1.041 66 A CA 0.666 52.745 52.037 0.070 0.000 0.753 66 A CB 0.032 19.064 19.000 0.052 0.000 0.966 66 A HN 1.163 nan 8.150 nan 0.000 0.510 67 T N -0.587 113.994 114.554 0.044 0.000 2.915 67 T HA -0.178 4.172 4.350 0.000 0.000 0.269 67 T C 1.222 175.914 174.700 -0.014 0.000 1.071 67 T CA 1.901 63.980 62.100 -0.036 0.000 1.132 67 T CB -0.385 68.466 68.868 -0.028 0.000 0.878 67 T HN 0.736 nan 8.240 nan 0.000 0.479 68 D N 1.003 121.415 120.400 0.021 0.000 2.144 68 D HA -0.078 4.562 4.640 0.000 0.000 0.200 68 D C 2.128 178.466 176.300 0.064 0.000 0.978 68 D CA 1.400 55.425 54.000 0.042 0.000 0.833 68 D CB -0.347 40.479 40.800 0.043 0.000 0.961 68 D HN 0.394 nan 8.370 nan 0.000 0.470 69 T N -0.289 114.309 114.554 0.073 0.000 2.821 69 T HA -0.122 4.228 4.350 0.000 0.000 0.267 69 T C 1.841 176.627 174.700 0.143 0.000 1.046 69 T CA 0.904 63.075 62.100 0.117 0.000 1.139 69 T CB -0.172 68.787 68.868 0.152 0.000 0.871 69 T HN 0.272 nan 8.240 nan 0.000 0.454 70 Q N 0.677 120.525 119.800 0.080 0.000 2.084 70 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 70 Q C 2.411 178.451 176.000 0.066 0.000 0.978 70 Q CA 1.151 56.999 55.803 0.075 0.000 0.844 70 Q CB -0.152 28.446 28.738 -0.232 0.000 0.898 70 Q HN 0.426 nan 8.270 nan 0.000 0.426 71 K N 0.760 121.179 120.400 0.031 0.000 2.026 71 K HA -0.179 4.141 4.320 0.000 0.000 0.208 71 K C 1.628 178.286 176.600 0.098 0.000 1.048 71 K CA 1.383 57.693 56.287 0.039 0.000 0.929 71 K CB 0.034 32.590 32.500 0.094 0.000 0.713 71 K HN 0.122 nan 8.250 nan 0.000 0.439 72 N N 0.418 119.200 118.700 0.136 0.000 2.149 72 N HA -0.121 4.619 4.740 0.000 0.000 0.188 72 N C 1.656 177.205 175.510 0.065 0.000 1.019 72 N CA 1.801 54.947 53.050 0.160 0.000 0.857 72 N CB -0.716 37.838 38.487 0.112 0.000 0.997 72 N HN 0.268 nan 8.380 nan 0.000 0.426 73 T N 0.728 115.254 114.554 -0.046 0.000 2.788 73 T HA -0.042 4.308 4.350 0.000 0.000 0.268 73 T C 2.157 176.607 174.700 -0.416 0.000 1.044 73 T CA 0.716 62.604 62.100 -0.352 0.000 1.139 73 T CB -0.287 68.334 68.868 -0.412 0.000 0.867 73 T HN -0.016 nan 8.240 nan 0.000 0.454 74 V N 0.362 120.146 119.914 -0.218 0.000 2.295 74 V HA -0.185 3.935 4.120 0.000 0.000 0.246 74 V C 2.142 178.230 176.094 -0.011 0.000 1.049 74 V CA 1.622 63.828 62.300 -0.157 0.000 1.024 74 V CB -0.754 30.920 31.823 -0.248 0.000 0.648 74 V HN 0.474 nan 8.190 nan 0.000 0.447 75 Y N 0.517 120.876 120.300 0.099 0.000 2.242 75 Y HA -0.051 4.499 4.550 0.000 0.000 0.291 75 Y C 2.502 178.476 175.900 0.124 0.000 1.137 75 Y CA 1.021 59.185 58.100 0.107 0.000 1.181 75 Y CB -1.044 37.453 38.460 0.062 0.000 0.989 75 Y HN 0.179 nan 8.280 nan 0.000 0.527 76 A N -0.278 122.677 122.820 0.225 0.000 1.902 76 A HA -0.162 4.158 4.320 0.000 0.000 0.217 76 A C 2.161 179.956 177.584 0.352 0.000 1.181 76 A CA 1.363 53.526 52.037 0.210 0.000 0.623 76 A CB -1.293 17.778 19.000 0.119 0.000 0.818 76 A HN 0.515 nan 8.150 nan 0.000 0.443 77 F N -0.211 119.782 119.950 0.071 0.000 2.259 77 F HA -0.108 4.419 4.527 0.000 0.000 0.298 77 F C 2.826 178.798 175.800 0.287 0.000 1.088 77 F CA 0.245 58.312 58.000 0.112 0.000 1.358 77 F CB -0.045 38.956 39.000 0.003 0.000 1.040 77 F HN 0.328 nan 8.300 nan 0.000 0.505 78 A N 0.541 123.660 122.820 0.499 0.000 1.972 78 A HA -0.268 4.052 4.320 0.000 0.000 0.219 78 A C 1.978 179.701 177.584 0.233 0.000 1.169 78 A CA 1.726 53.944 52.037 0.303 0.000 0.635 78 A CB -0.691 18.410 19.000 0.170 0.000 0.810 78 A HN 0.274 nan 8.150 nan 0.000 0.446 79 R N 0.791 121.410 120.500 0.199 0.000 2.139 79 R HA -0.147 4.193 4.340 0.000 0.000 0.243 79 R C 0.892 177.236 176.300 0.073 0.000 1.145 79 R CA 2.076 58.243 56.100 0.113 0.000 0.976 79 R CB -0.590 29.773 30.300 0.104 0.000 0.866 79 R HN 0.511 nan 8.270 nan 0.000 0.449 80 D N -0.281 120.178 120.400 0.097 0.000 2.363 80 D HA 0.122 4.762 4.640 0.000 0.000 0.220 80 D C 0.640 176.963 176.300 0.039 0.000 0.994 80 D CA 1.206 55.232 54.000 0.043 0.000 0.890 80 D CB -0.008 40.796 40.800 0.007 0.000 0.906 80 D HN 0.452 nan 8.370 nan 0.000 0.530 81 G N 1.199 110.046 108.800 0.078 0.000 2.787 81 G HA2 -0.071 3.889 3.960 0.000 0.000 0.685 81 G HA3 -0.071 3.889 3.960 0.000 0.000 0.685 81 G C -0.604 174.358 174.900 0.104 0.000 1.437 81 G CA -0.429 44.639 45.100 -0.054 0.000 0.872 81 G HN 0.223 nan 8.290 nan 0.000 0.566 82 F N -2.279 117.628 119.950 -0.072 0.000 2.628 82 F HA 0.830 5.357 4.527 0.000 0.000 0.309 82 F C 0.788 176.570 175.800 -0.029 0.000 1.108 82 F CA -0.475 57.511 58.000 -0.024 0.000 0.971 82 F CB 0.817 39.825 39.000 0.013 0.000 1.279 82 F HN 1.167 nan 8.300 nan 0.000 0.441 83 A N 1.149 124.034 122.820 0.108 0.000 1.873 83 A HA 0.285 4.605 4.320 0.000 0.000 0.215 83 A C 1.016 178.663 177.584 0.104 0.000 1.186 83 A CA 2.005 54.075 52.037 0.055 0.000 0.616 83 A CB -0.813 18.239 19.000 0.086 0.000 0.823 83 A HN 1.121 nan 8.150 nan 0.000 0.442 84 T N -6.425 108.259 114.554 0.216 0.000 2.865 84 T HA 0.461 4.811 4.350 0.000 0.000 0.294 84 T C 0.628 175.469 174.700 0.235 0.000 1.119 84 T CA 0.235 62.455 62.100 0.200 0.000 1.007 84 T CB 1.181 70.156 68.868 0.177 0.000 1.225 84 T HN -0.027 nan 8.240 nan 0.000 0.515 85 T N 0.842 115.459 114.554 0.105 0.000 2.746 85 T HA -0.058 4.292 4.350 0.000 0.000 0.267 85 T C 1.634 176.275 174.700 -0.098 0.000 1.039 85 T CA 1.896 63.999 62.100 0.005 0.000 1.142 85 T CB -0.426 68.393 68.868 -0.082 0.000 0.866 85 T HN 0.766 nan 8.240 nan 0.000 0.444 86 E N 1.193 121.228 120.200 -0.276 0.000 2.110 86 E HA -0.113 4.237 4.350 0.000 0.000 0.193 86 E C 2.221 178.612 176.600 -0.349 0.000 0.988 86 E CA 1.048 57.142 56.400 -0.510 0.000 0.804 86 E CB -0.144 28.738 29.700 -1.363 0.000 0.745 86 E HN 0.587 nan 8.360 nan 0.000 0.458 87 E N -0.627 119.461 120.200 -0.187 0.000 2.208 87 E HA -0.129 4.221 4.350 0.000 0.000 0.193 87 E C 1.561 178.168 176.600 0.012 0.000 0.988 87 E CA 0.409 56.791 56.400 -0.029 0.000 0.828 87 E CB -0.087 29.672 29.700 0.097 0.000 0.763 87 E HN 0.210 nan 8.360 nan 0.000 0.478 88 F N 1.248 121.099 119.950 -0.166 0.000 2.163 88 F HA -0.069 4.458 4.527 0.000 0.000 0.297 88 F C 1.751 177.403 175.800 -0.246 0.000 1.094 88 F CA 1.081 58.908 58.000 -0.287 0.000 1.290 88 F CB -0.114 38.443 39.000 -0.739 0.000 1.017 88 F HN -0.094 nan 8.300 nan 0.000 0.483 89 L N -0.410 120.655 121.223 -0.264 0.000 2.083 89 L HA -0.224 4.116 4.340 0.000 0.000 0.209 89 L C 2.482 179.145 176.870 -0.344 0.000 1.083 89 L CA 1.033 55.688 54.840 -0.308 0.000 0.752 89 L CB -0.775 41.203 42.059 -0.136 0.000 0.899 89 L HN 0.202 nan 8.230 nan 0.000 0.433 90 L N -0.510 120.561 121.223 -0.253 0.000 2.046 90 L HA -0.214 4.126 4.340 0.000 0.000 0.208 90 L C 2.869 179.575 176.870 -0.273 0.000 1.077 90 L CA 1.183 55.888 54.840 -0.225 0.000 0.747 90 L CB -0.446 41.535 42.059 -0.129 0.000 0.896 90 L HN 0.244 nan 8.230 nan 0.000 0.432 91 R N 0.364 120.706 120.500 -0.263 0.000 2.081 91 R HA -0.157 4.184 4.340 0.000 0.000 0.235 91 R C 2.304 178.463 176.300 -0.235 0.000 1.131 91 R CA 1.305 57.255 56.100 -0.250 0.000 0.960 91 R CB -0.161 29.982 30.300 -0.261 0.000 0.856 91 R HN 0.313 nan 8.270 nan 0.000 0.436 92 L N -0.550 120.438 121.223 -0.392 0.000 2.027 92 L HA -0.058 4.282 4.340 0.000 0.000 0.206 92 L C 2.587 179.008 176.870 -0.748 0.000 1.074 92 L CA 1.424 55.976 54.840 -0.479 0.000 0.745 92 L CB -0.682 41.004 42.059 -0.622 0.000 0.898 92 L HN 0.419 nan 8.230 nan 0.000 0.433 93 G N -0.098 107.991 108.800 -1.185 0.000 2.418 93 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 93 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 93 G C 1.674 176.179 174.900 -0.658 0.000 1.158 93 G CA 0.512 44.616 45.100 -1.661 0.000 0.771 93 G HN 0.283 nan 8.290 nan 0.000 0.545 94 K N -0.443 119.726 120.400 -0.386 0.000 2.097 94 K HA -0.104 4.216 4.320 0.000 0.000 0.206 94 K C 2.204 178.704 176.600 -0.168 0.000 1.049 94 K CA 1.278 57.442 56.287 -0.206 0.000 0.933 94 K CB -0.272 32.133 32.500 -0.159 0.000 0.717 94 K HN 0.494 nan 8.250 nan 0.000 0.442 95 H N 0.348 119.256 119.070 -0.270 0.000 2.290 95 H HA -0.142 4.415 4.556 0.000 0.000 0.298 95 H C 1.695 176.860 175.328 -0.272 0.000 1.087 95 H CA 1.975 57.856 56.048 -0.279 0.000 1.291 95 H CB -0.220 29.366 29.762 -0.292 0.000 1.369 95 H HN 0.063 nan 8.280 nan 0.000 0.492 96 F N 0.438 120.296 119.950 -0.153 0.000 2.146 96 F HA -0.124 4.403 4.527 0.000 0.000 0.298 96 F C 2.944 178.777 175.800 0.055 0.000 1.096 96 F CA 1.695 59.710 58.000 0.025 0.000 1.275 96 F CB -1.032 38.121 39.000 0.254 0.000 1.008 96 F HN 0.420 nan 8.300 nan 0.000 0.480 97 T N -2.361 112.288 114.554 0.159 0.000 2.857 97 T HA -0.131 4.219 4.350 0.000 0.000 0.266 97 T C 1.652 176.324 174.700 -0.046 0.000 1.048 97 T CA 1.466 63.622 62.100 0.093 0.000 1.139 97 T CB -0.455 68.466 68.868 0.089 0.000 0.874 97 T HN 0.334 nan 8.240 nan 0.000 0.455 98 E N 0.968 121.092 120.200 -0.127 0.000 2.230 98 E HA 0.151 4.501 4.350 0.000 0.000 0.192 98 E C 2.428 178.845 176.600 -0.305 0.000 0.987 98 E CA 0.477 56.769 56.400 -0.181 0.000 0.841 98 E CB -0.296 29.307 29.700 -0.162 0.000 0.783 98 E HN 0.661 nan 8.360 nan 0.000 0.481 99 G N 0.349 108.868 108.800 -0.467 0.000 2.572 99 G HA2 -0.052 3.908 3.960 0.000 0.000 0.216 99 G HA3 -0.052 3.908 3.960 0.000 0.000 0.216 99 G C 0.099 174.297 174.900 -1.170 0.000 1.133 99 G CA 0.143 44.745 45.100 -0.830 0.000 0.791 99 G HN 0.011 nan 8.290 nan 0.000 0.538 100 F N 0.231 119.922 119.950 -0.431 0.000 2.579 100 F HA 0.361 4.888 4.527 0.000 0.000 0.325 100 F C 0.266 175.624 175.800 -0.737 0.000 1.162 100 F CA -1.362 56.167 58.000 -0.785 0.000 0.946 100 F CB 1.879 40.299 39.000 -0.967 0.000 1.211 100 F HN -0.154 nan 8.300 nan 0.000 0.447 101 D N 1.875 121.962 120.400 -0.522 0.000 2.149 101 D HA -0.194 4.446 4.640 0.000 0.000 0.198 101 D C 1.830 178.019 176.300 -0.184 0.000 0.990 101 D CA 1.727 55.575 54.000 -0.253 0.000 0.839 101 D CB -0.098 40.646 40.800 -0.093 0.000 0.948 101 D HN 0.775 nan 8.370 nan 0.000 0.460 102 W N 0.835 122.068 121.300 -0.111 0.000 2.937 102 W HA 0.213 4.873 4.660 0.000 0.000 0.245 102 W C 0.151 176.531 176.519 -0.231 0.000 1.306 102 W CA -0.290 56.891 57.345 -0.274 0.000 1.470 102 W CB -0.531 28.526 29.460 -0.671 0.000 1.132 102 W HN -0.349 nan 8.180 nan 0.000 0.675 103 V N 3.337 123.102 119.914 -0.248 0.000 2.334 103 V HA 0.141 4.261 4.120 0.000 0.000 0.267 103 V C 1.209 177.313 176.094 0.016 0.000 1.040 103 V CA 0.545 62.837 62.300 -0.013 0.000 0.866 103 V CB 0.709 32.594 31.823 0.104 0.000 1.019 103 V HN 0.319 nan 8.190 nan 0.000 0.468 104 T N 0.828 115.401 114.554 0.032 0.000 3.022 104 T HA 0.467 4.817 4.350 0.000 0.000 0.250 104 T C 0.732 175.487 174.700 0.091 0.000 1.060 104 T CA 0.487 62.610 62.100 0.039 0.000 1.013 104 T CB 0.662 69.536 68.868 0.010 0.000 0.982 104 T HN 0.849 nan 8.240 nan 0.000 0.508 105 G N -1.146 107.739 108.800 0.142 0.000 2.561 105 G HA2 0.652 4.612 3.960 0.000 0.000 0.310 105 G HA3 0.652 4.612 3.960 0.000 0.000 0.310 105 G C -0.712 174.298 174.900 0.183 0.000 1.292 105 G CA -0.273 44.935 45.100 0.180 0.000 0.811 105 G HN 0.848 nan 8.290 nan 0.000 0.482 106 G N -1.370 107.436 108.800 0.011 0.000 2.315 106 G HA2 0.577 4.537 3.960 0.000 0.000 0.294 106 G HA3 0.577 4.537 3.960 0.000 0.000 0.294 106 G C -1.835 172.619 174.900 -0.744 0.000 1.300 106 G CA -0.446 44.304 45.100 -0.583 0.000 0.843 106 G HN 0.752 nan 8.290 nan 0.000 0.527 107 R N -0.122 119.668 120.500 -1.182 0.000 2.510 107 R HA 0.464 4.804 4.340 0.000 0.000 0.294 107 R C -1.658 174.102 176.300 -0.900 0.000 1.056 107 R CA -0.795 54.897 56.100 -0.680 0.000 0.918 107 R CB 1.139 31.200 30.300 -0.398 0.000 1.187 107 R HN 0.526 nan 8.270 nan 0.000 0.437 108 W N 3.726 124.959 121.300 -0.110 0.000 2.471 108 W HA 0.655 5.316 4.660 0.000 0.000 0.318 108 W C -0.604 175.833 176.519 -0.136 0.000 1.034 108 W CA -0.760 56.509 57.345 -0.128 0.000 1.224 108 W CB 2.139 31.526 29.460 -0.122 0.000 1.335 108 W HN 0.620 nan 8.180 nan 0.000 0.452 109 A N 2.174 124.991 122.820 -0.005 0.000 2.469 109 A HA 1.019 5.339 4.320 0.000 0.000 0.299 109 A C -1.339 176.209 177.584 -0.060 0.000 1.098 109 A CA -0.616 51.388 52.037 -0.054 0.000 0.737 109 A CB 1.910 20.854 19.000 -0.093 0.000 1.312 109 A HN 0.737 nan 8.150 nan 0.000 0.414 110 A N 0.382 123.143 122.820 -0.098 0.000 2.604 110 A HA 0.701 5.021 4.320 0.000 0.000 0.295 110 A C -1.256 176.203 177.584 -0.209 0.000 1.067 110 A CA -0.470 51.489 52.037 -0.130 0.000 0.683 110 A CB 1.203 20.136 19.000 -0.113 0.000 1.281 110 A HN 0.784 nan 8.150 nan 0.000 0.407 111 Q N 0.651 120.270 119.800 -0.301 0.000 2.312 111 Q HA 0.521 4.861 4.340 0.000 0.000 0.263 111 Q C -0.852 174.659 176.000 -0.814 0.000 0.995 111 Q CA -0.452 55.047 55.803 -0.506 0.000 0.853 111 Q CB 2.411 30.846 28.738 -0.506 0.000 1.300 111 Q HN 0.704 nan 8.270 nan 0.000 0.448 112 Q N 2.939 122.243 119.800 -0.827 0.000 2.333 112 Q HA 0.411 4.751 4.340 0.000 0.000 0.265 112 Q C -1.560 173.796 176.000 -1.074 0.000 0.989 112 Q CA -0.450 54.848 55.803 -0.842 0.000 0.842 112 Q CB 0.869 29.227 28.738 -0.633 0.000 1.262 112 Q HN 0.505 nan 8.270 nan 0.000 0.451 113 F N 3.267 122.979 119.950 -0.397 0.000 2.421 113 F HA 0.447 4.974 4.527 0.000 0.000 0.337 113 F C -0.341 175.219 175.800 -0.402 0.000 1.105 113 F CA -0.795 56.979 58.000 -0.376 0.000 1.049 113 F CB 0.860 39.762 39.000 -0.163 0.000 1.139 113 F HN 0.434 nan 8.300 nan 0.000 0.479 114 F N 0.963 120.972 119.950 0.098 0.000 2.379 114 F HA 0.444 4.971 4.527 0.000 0.000 0.332 114 F C -0.642 175.121 175.800 -0.063 0.000 1.096 114 F CA -0.782 57.267 58.000 0.082 0.000 1.105 114 F CB 0.951 39.994 39.000 0.073 0.000 1.189 114 F HN 0.366 nan 8.300 nan 0.000 0.515 115 W N 1.414 122.875 121.300 0.269 0.000 2.844 115 W HA 0.438 5.098 4.660 0.000 0.000 0.340 115 W C -1.118 175.546 176.519 0.241 0.000 1.093 115 W CA -0.587 56.875 57.345 0.195 0.000 1.212 115 W CB 1.468 30.960 29.460 0.054 0.000 1.422 115 W HN 0.278 nan 8.180 nan 0.000 0.515 116 D N 1.571 122.265 120.400 0.490 0.000 2.342 116 D HA 0.368 5.008 4.640 0.000 0.000 0.243 116 D C -0.130 176.425 176.300 0.426 0.000 1.019 116 D CA -0.895 53.328 54.000 0.372 0.000 0.864 116 D CB 1.678 42.608 40.800 0.215 0.000 1.315 116 D HN 0.135 nan 8.370 nan 0.000 0.468 117 R N 0.798 121.484 120.500 0.311 0.000 2.643 117 R HA 0.325 4.665 4.340 0.000 0.000 0.270 117 R C 0.207 176.529 176.300 0.037 0.000 1.061 117 R CA -0.206 55.947 56.100 0.089 0.000 1.107 117 R CB 0.806 31.114 30.300 0.013 0.000 0.999 117 R HN 0.342 nan 8.270 nan 0.000 0.460 118 I N 3.449 123.982 120.570 -0.061 0.000 2.301 118 I HA 0.001 4.171 4.170 0.000 0.000 0.292 118 I C -0.091 176.018 176.117 -0.014 0.000 1.046 118 I CA -0.092 61.195 61.300 -0.022 0.000 1.282 118 I CB 0.579 38.541 38.000 -0.063 0.000 1.409 118 I HN 0.709 nan 8.210 nan 0.000 0.484 119 N N 4.376 123.079 118.700 0.005 0.000 2.727 119 N HA -0.260 4.480 4.740 0.000 0.000 0.249 119 N C 0.290 175.793 175.510 -0.012 0.000 1.048 119 N CA 1.228 54.279 53.050 0.001 0.000 0.714 119 N CB -1.049 37.440 38.487 0.002 0.000 0.959 119 N HN 0.830 nan 8.380 nan 0.000 0.544 120 D N -2.363 118.031 120.400 -0.011 0.000 3.059 120 D HA -0.286 4.354 4.640 0.000 0.000 0.220 120 D C -0.239 176.018 176.300 -0.072 0.000 1.169 120 D CA 1.185 55.170 54.000 -0.026 0.000 0.902 120 D CB -0.951 39.834 40.800 -0.025 0.000 1.116 120 D HN 0.689 nan 8.370 nan 0.000 0.417 121 H N 0.425 119.371 119.070 -0.206 0.000 2.897 121 H HA 0.025 4.582 4.556 0.000 0.000 0.347 121 H C 0.973 176.076 175.328 -0.374 0.000 1.068 121 H CA 1.000 56.864 56.048 -0.306 0.000 1.426 121 H CB 0.925 30.459 29.762 -0.381 0.000 1.410 121 H HN 0.090 nan 8.280 nan 0.000 0.597 122 D N 1.376 121.569 120.400 -0.345 0.000 2.144 122 D HA -0.147 4.493 4.640 0.000 0.000 0.199 122 D C 1.113 177.383 176.300 -0.050 0.000 0.984 122 D CA 1.591 55.499 54.000 -0.153 0.000 0.834 122 D CB 0.050 40.757 40.800 -0.155 0.000 0.955 122 D HN 0.752 nan 8.370 nan 0.000 0.465 123 H N -2.555 116.540 119.070 0.043 0.000 2.885 123 H HA 0.693 5.249 4.556 0.000 0.000 0.237 123 H C -0.846 174.242 175.328 -0.401 0.000 1.229 123 H CA -0.487 55.460 56.048 -0.167 0.000 0.947 123 H CB -0.154 29.443 29.762 -0.276 0.000 2.223 123 H HN -0.052 nan 8.280 nan 0.000 0.628 124 A N 1.269 123.509 122.820 -0.966 0.000 2.359 124 A HA 0.646 4.966 4.320 0.000 0.000 0.303 124 A C -1.641 175.441 177.584 -0.837 0.000 1.066 124 A CA -0.490 51.102 52.037 -0.742 0.000 0.730 124 A CB 1.298 19.754 19.000 -0.907 0.000 1.211 124 A HN 0.203 nan 8.150 nan 0.000 0.439 125 F N 0.563 120.531 119.950 0.029 0.000 2.629 125 F HA 0.764 5.292 4.527 0.000 0.000 0.316 125 F C 0.583 176.608 175.800 0.376 0.000 1.081 125 F CA -0.592 57.531 58.000 0.206 0.000 0.954 125 F CB 2.279 41.429 39.000 0.250 0.000 1.337 125 F HN 0.592 nan 8.300 nan 0.000 0.474 126 S N 0.655 116.724 115.700 0.615 0.000 2.542 126 S HA 0.635 5.105 4.470 0.000 0.000 0.293 126 S C -0.928 173.785 174.600 0.189 0.000 1.089 126 S CA -1.081 57.345 58.200 0.377 0.000 0.961 126 S CB 2.134 65.440 63.200 0.177 0.000 1.062 126 S HN 0.582 nan 8.310 nan 0.000 0.483 127 R N 1.822 122.134 120.500 -0.314 0.000 2.438 127 R HA 0.239 4.579 4.340 0.000 0.000 0.287 127 R C -0.512 175.623 176.300 -0.276 0.000 1.077 127 R CA -0.211 55.445 56.100 -0.740 0.000 1.034 127 R CB 0.391 30.120 30.300 -0.951 0.000 0.993 127 R HN 0.777 nan 8.270 nan 0.000 0.459 128 N N 2.906 121.497 118.700 -0.181 0.000 2.527 128 N HA 0.066 4.806 4.740 0.000 0.000 0.236 128 N C -0.342 175.166 175.510 -0.003 0.000 0.999 128 N CA -0.037 53.004 53.050 -0.015 0.000 0.935 128 N CB 0.718 39.261 38.487 0.093 0.000 1.132 128 N HN 0.404 nan 8.380 nan 0.000 0.511 129 K N 1.160 121.542 120.400 -0.031 0.000 2.387 129 K HA 0.162 4.482 4.320 0.000 0.000 0.198 129 K C 0.867 177.487 176.600 0.034 0.000 1.022 129 K CA -0.028 56.252 56.287 -0.012 0.000 1.128 129 K CB 0.452 32.914 32.500 -0.062 0.000 0.853 129 K HN 0.331 nan 8.250 nan 0.000 0.523 130 S N 1.541 117.269 115.700 0.048 0.000 2.555 130 S HA -0.089 4.381 4.470 0.000 0.000 0.230 130 S C 0.271 174.914 174.600 0.072 0.000 0.978 130 S CA 0.662 58.887 58.200 0.041 0.000 0.934 130 S CB -0.251 62.962 63.200 0.023 0.000 0.766 130 S HN 0.516 nan 8.310 nan 0.000 0.533 131 E N -1.230 119.057 120.200 0.145 0.000 2.409 131 E HA 0.523 4.873 4.350 0.000 0.000 0.280 131 E C -1.942 174.835 176.600 0.295 0.000 1.079 131 E CA -0.956 55.563 56.400 0.198 0.000 0.840 131 E CB 1.240 31.072 29.700 0.220 0.000 1.309 131 E HN -0.112 nan 8.360 nan 0.000 0.447 132 V N 1.082 121.149 119.914 0.254 0.000 2.577 132 V HA 0.493 4.613 4.120 0.000 0.000 0.303 132 V C -0.306 175.878 176.094 0.150 0.000 1.042 132 V CA -0.803 61.596 62.300 0.165 0.000 0.872 132 V CB 1.706 33.599 31.823 0.117 0.000 0.998 132 V HN 0.697 nan 8.190 nan 0.000 0.423 133 R N 2.662 123.166 120.500 0.007 0.000 2.404 133 R HA 0.728 5.068 4.340 0.000 0.000 0.291 133 R C -0.184 176.011 176.300 -0.175 0.000 1.025 133 R CA -0.040 56.053 56.100 -0.011 0.000 0.991 133 R CB 1.500 31.628 30.300 -0.287 0.000 1.053 133 R HN 0.910 nan 8.270 nan 0.000 0.479 134 T N 0.004 114.490 114.554 -0.112 0.000 2.916 134 T HA 0.836 5.186 4.350 0.000 0.000 0.292 134 T C -0.996 173.589 174.700 -0.190 0.000 1.064 134 T CA -0.857 61.142 62.100 -0.168 0.000 1.011 134 T CB 2.008 70.798 68.868 -0.130 0.000 1.152 134 T HN 0.692 nan 8.240 nan 0.000 0.510 135 A N 1.028 123.736 122.820 -0.185 0.000 2.517 135 A HA 0.705 5.025 4.320 0.000 0.000 0.297 135 A C -1.364 176.127 177.584 -0.155 0.000 1.050 135 A CA -0.755 51.172 52.037 -0.183 0.000 0.694 135 A CB 1.685 20.579 19.000 -0.176 0.000 1.277 135 A HN 1.037 nan 8.150 nan 0.000 0.400 136 V N 2.476 122.293 119.914 -0.162 0.000 2.577 136 V HA 0.621 4.741 4.120 0.000 0.000 0.303 136 V C -0.971 175.061 176.094 -0.102 0.000 1.042 136 V CA -0.474 61.748 62.300 -0.130 0.000 0.872 136 V CB 1.555 33.279 31.823 -0.167 0.000 0.998 136 V HN 0.987 nan 8.190 nan 0.000 0.423 137 L N 3.938 125.154 121.223 -0.012 0.000 2.341 137 L HA 0.772 5.112 4.340 0.000 0.000 0.278 137 L C -0.483 176.467 176.870 0.134 0.000 1.005 137 L CA 0.113 54.987 54.840 0.056 0.000 0.818 137 L CB 1.694 43.817 42.059 0.107 0.000 1.259 137 L HN 0.821 nan 8.230 nan 0.000 0.418 138 E N 4.644 124.897 120.200 0.088 0.000 2.234 138 E HA 0.591 4.941 4.350 0.000 0.000 0.266 138 E C -1.538 175.161 176.600 0.165 0.000 0.877 138 E CA -0.568 55.891 56.400 0.098 0.000 0.758 138 E CB 1.577 31.278 29.700 0.002 0.000 1.170 138 E HN 0.710 nan 8.360 nan 0.000 0.415 139 I N 2.644 123.359 120.570 0.241 0.000 2.465 139 I HA 0.300 4.470 4.170 0.000 0.000 0.291 139 I C -0.570 175.636 176.117 0.147 0.000 1.014 139 I CA -0.707 60.723 61.300 0.216 0.000 1.093 139 I CB 2.127 40.311 38.000 0.306 0.000 1.267 139 I HN 0.344 nan 8.210 nan 0.000 0.431 140 S N 4.344 120.104 115.700 0.100 0.000 2.652 140 S HA 0.634 5.104 4.470 0.000 0.000 0.252 140 S C 0.246 174.877 174.600 0.051 0.000 1.219 140 S CA 0.305 58.543 58.200 0.064 0.000 1.151 140 S CB 0.483 63.706 63.200 0.038 0.000 1.080 140 S HN 1.132 nan 8.310 nan 0.000 0.481 141 G N 3.987 112.817 108.800 0.050 0.000 2.596 141 G HA2 -0.353 3.607 3.960 0.000 0.000 0.304 141 G HA3 -0.353 3.607 3.960 0.000 0.000 0.304 141 G C 1.111 176.031 174.900 0.034 0.000 1.189 141 G CA 0.849 45.968 45.100 0.033 0.000 0.986 141 G HN 1.721 nan 8.290 nan 0.000 0.548 142 S N 0.738 116.453 115.700 0.025 0.000 2.558 142 S HA 0.318 4.788 4.470 0.000 0.000 0.217 142 S C 0.635 175.256 174.600 0.035 0.000 0.975 142 S CA 1.165 59.379 58.200 0.023 0.000 0.912 142 S CB 0.227 63.436 63.200 0.015 0.000 0.776 142 S HN 0.689 nan 8.310 nan 0.000 0.526 143 E N 1.490 121.717 120.200 0.045 0.000 2.283 143 E HA 0.342 4.692 4.350 0.000 0.000 0.278 143 E C -0.646 176.003 176.600 0.081 0.000 1.027 143 E CA -0.110 56.328 56.400 0.062 0.000 0.843 143 E CB 0.734 30.470 29.700 0.060 0.000 1.062 143 E HN 0.452 nan 8.360 nan 0.000 0.401 144 Q N 0.957 120.809 119.800 0.087 0.000 2.337 144 Q HA 0.640 4.980 4.340 0.000 0.000 0.270 144 Q C -1.392 174.663 176.000 0.091 0.000 1.043 144 Q CA -0.731 55.124 55.803 0.086 0.000 0.794 144 Q CB 2.363 31.138 28.738 0.061 0.000 1.281 144 Q HN 0.554 nan 8.270 nan 0.000 0.446 145 A N 3.227 126.088 122.820 0.069 0.000 2.398 145 A HA 0.767 5.087 4.320 0.000 0.000 0.301 145 A C -1.178 176.373 177.584 -0.055 0.000 1.041 145 A CA -0.518 51.509 52.037 -0.017 0.000 0.711 145 A CB 0.961 19.907 19.000 -0.089 0.000 1.240 145 A HN 0.728 nan 8.150 nan 0.000 0.420 146 I N 2.196 122.746 120.570 -0.033 0.000 2.465 146 I HA 0.491 4.661 4.170 0.000 0.000 0.291 146 I C -0.908 175.152 176.117 -0.095 0.000 1.014 146 I CA -0.975 60.321 61.300 -0.007 0.000 1.093 146 I CB 2.151 40.252 38.000 0.167 0.000 1.267 146 I HN 0.317 nan 8.210 nan 0.000 0.431 147 V N 5.350 125.122 119.914 -0.237 0.000 2.444 147 V HA 0.691 4.811 4.120 0.000 0.000 0.294 147 V C 0.133 175.976 176.094 -0.418 0.000 1.022 147 V CA -0.424 61.634 62.300 -0.404 0.000 0.850 147 V CB 1.645 33.142 31.823 -0.544 0.000 0.992 147 V HN 0.848 nan 8.190 nan 0.000 0.426 148 A N 3.592 125.977 122.820 -0.725 0.000 2.299 148 A HA 1.041 5.361 4.320 0.000 0.000 0.332 148 A C 0.223 177.028 177.584 -1.298 0.000 1.131 148 A CA 0.034 51.600 52.037 -0.786 0.000 0.844 148 A CB 1.758 20.435 19.000 -0.539 0.000 1.251 148 A HN 1.273 nan 8.150 nan 0.000 0.486 149 G N -1.107 107.178 108.800 -0.859 0.000 2.608 149 G HA2 0.578 4.538 3.960 0.000 0.000 0.291 149 G HA3 0.578 4.538 3.960 0.000 0.000 0.291 149 G C -1.924 172.964 174.900 -0.021 0.000 1.425 149 G CA -0.267 44.446 45.100 -0.645 0.000 0.787 149 G HN 1.232 nan 8.290 nan 0.000 0.484 150 I N -0.174 120.501 120.570 0.175 0.000 2.686 150 I HA 0.779 4.949 4.170 0.000 0.000 0.295 150 I C -0.714 175.501 176.117 0.163 0.000 1.114 150 I CA -0.931 60.549 61.300 0.299 0.000 1.038 150 I CB 2.122 40.326 38.000 0.340 0.000 1.238 150 I HN 0.894 nan 8.210 nan 0.000 0.420 151 E N 4.551 124.835 120.200 0.140 0.000 2.430 151 E HA 0.611 4.961 4.350 0.000 0.000 0.279 151 E C 0.104 176.748 176.600 0.072 0.000 1.003 151 E CA -0.686 55.761 56.400 0.078 0.000 0.801 151 E CB 1.242 30.973 29.700 0.053 0.000 1.313 151 E HN 1.191 nan 8.360 nan 0.000 0.459 152 G N 0.414 109.232 108.800 0.030 0.000 2.162 152 G HA2 -0.270 3.691 3.960 0.000 0.000 0.260 152 G HA3 -0.270 3.691 3.960 0.000 0.000 0.260 152 G C -0.232 174.670 174.900 0.004 0.000 0.976 152 G CA 0.450 45.560 45.100 0.017 0.000 0.655 152 G HN 0.460 nan 8.290 nan 0.000 0.533 153 L N 2.785 124.004 121.223 -0.007 0.000 2.302 153 L HA 0.637 4.977 4.340 0.000 0.000 0.285 153 L C 0.487 177.295 176.870 -0.104 0.000 1.090 153 L CA -0.357 54.462 54.840 -0.036 0.000 0.866 153 L CB 0.410 42.454 42.059 -0.025 0.000 1.244 153 L HN 0.082 nan 8.230 nan 0.000 0.435 154 T N 5.121 119.615 114.554 -0.101 0.000 2.794 154 T HA 0.541 4.891 4.350 0.000 0.000 0.296 154 T C -0.051 174.543 174.700 -0.176 0.000 0.949 154 T CA -0.182 61.834 62.100 -0.140 0.000 1.101 154 T CB 0.792 69.602 68.868 -0.097 0.000 0.905 154 T HN 0.520 nan 8.240 nan 0.000 0.516 155 V N 2.310 122.052 119.914 -0.286 0.000 3.001 155 V HA 0.912 5.032 4.120 0.000 0.000 0.314 155 V C -0.870 175.096 176.094 -0.214 0.000 1.099 155 V CA -1.220 60.885 62.300 -0.326 0.000 0.989 155 V CB 2.059 33.450 31.823 -0.720 0.000 1.040 155 V HN 0.843 nan 8.190 nan 0.000 0.434 156 L N 1.421 122.654 121.223 0.017 0.000 2.549 156 L HA 0.647 4.987 4.340 0.000 0.000 0.259 156 L C -1.175 175.774 176.870 0.132 0.000 0.934 156 L CA -0.521 54.359 54.840 0.067 0.000 0.865 156 L CB 2.198 44.180 42.059 -0.128 0.000 1.352 156 L HN 0.823 nan 8.230 nan 0.000 0.410 157 K N 2.347 122.780 120.400 0.054 0.000 2.274 157 K HA 0.332 4.652 4.320 0.000 0.000 0.262 157 K C 0.478 176.996 176.600 -0.137 0.000 0.961 157 K CA -0.224 56.017 56.287 -0.077 0.000 0.833 157 K CB 2.020 34.380 32.500 -0.233 0.000 1.102 157 K HN 0.747 nan 8.250 nan 0.000 0.436 158 S N 0.325 115.957 115.700 -0.114 0.000 2.562 158 S HA -0.009 4.461 4.470 0.000 0.000 0.221 158 S C 0.894 175.449 174.600 -0.075 0.000 0.975 158 S CA 0.272 58.393 58.200 -0.132 0.000 0.918 158 S CB 0.195 63.350 63.200 -0.075 0.000 0.772 158 S HN 0.656 nan 8.310 nan 0.000 0.531 159 T N -1.067 113.450 114.554 -0.061 0.000 2.661 159 T HA 0.511 4.861 4.350 0.000 0.000 0.305 159 T C -0.025 174.645 174.700 -0.050 0.000 1.441 159 T CA 0.303 62.390 62.100 -0.021 0.000 0.999 159 T CB 0.826 69.710 68.868 0.027 0.000 1.650 159 T HN 1.087 nan 8.240 nan 0.000 0.489 160 G N 0.986 109.781 108.800 -0.009 0.000 2.182 160 G HA2 -0.020 3.940 3.960 0.000 0.000 0.248 160 G HA3 -0.020 3.940 3.960 0.000 0.000 0.248 160 G C -0.016 174.709 174.900 -0.292 0.000 1.042 160 G CA 0.824 45.899 45.100 -0.041 0.000 0.775 160 G HN 1.247 nan 8.290 nan 0.000 0.501 161 S N -0.376 115.192 115.700 -0.220 0.000 2.572 161 S HA 0.694 5.164 4.470 0.000 0.000 0.274 161 S C -0.509 174.038 174.600 -0.088 0.000 1.150 161 S CA 0.274 58.339 58.200 -0.225 0.000 0.944 161 S CB 1.336 64.438 63.200 -0.163 0.000 1.071 161 S HN 0.803 nan 8.310 nan 0.000 0.479 162 E N 2.623 122.785 120.200 -0.062 0.000 2.433 162 E HA 0.698 5.048 4.350 0.000 0.000 0.273 162 E C -1.732 174.961 176.600 0.155 0.000 0.950 162 E CA -1.025 55.431 56.400 0.094 0.000 0.796 162 E CB 1.664 31.471 29.700 0.178 0.000 1.330 162 E HN 0.368 nan 8.360 nan 0.000 0.455 163 F N 1.794 121.751 119.950 0.013 0.000 3.152 163 F HA 0.334 4.861 4.527 0.000 0.000 0.367 163 F C -1.821 174.121 175.800 0.237 0.000 1.272 163 F CA -0.128 57.883 58.000 0.018 0.000 1.172 163 F CB 0.945 39.975 39.000 0.050 0.000 1.552 163 F HN 0.738 nan 8.300 nan 0.000 0.616 164 H N 1.654 120.651 119.070 -0.120 0.000 2.990 164 H HA 0.745 5.301 4.556 0.000 0.000 0.343 164 H C 0.491 175.640 175.328 -0.298 0.000 1.270 164 H CA -1.302 54.629 56.048 -0.196 0.000 1.118 164 H CB 1.500 31.202 29.762 -0.101 0.000 1.861 164 H HN 0.752 nan 8.280 nan 0.000 0.544 165 G N -0.532 108.117 108.800 -0.251 0.000 2.176 165 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 165 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 165 G C 0.022 174.774 174.900 -0.247 0.000 0.979 165 G CA 0.149 45.132 45.100 -0.196 0.000 0.641 165 G HN 0.846 nan 8.290 nan 0.000 0.530 166 F N 1.320 121.118 119.950 -0.254 0.000 2.410 166 F HA 0.702 5.229 4.527 0.000 0.000 0.334 166 F C -0.715 175.039 175.800 -0.076 0.000 1.134 166 F CA -2.803 55.086 58.000 -0.184 0.000 1.227 166 F CB -0.524 38.323 39.000 -0.255 0.000 1.194 166 F HN 0.049 nan 8.300 nan 0.000 0.571 167 P HA 0.227 nan 4.420 nan 0.000 0.270 167 P C -1.256 176.128 177.300 0.141 0.000 1.223 167 P CA -0.438 62.708 63.100 0.078 0.000 0.785 167 P CB 0.800 32.555 31.700 0.091 0.000 0.923 168 R N 1.533 122.070 120.500 0.062 0.000 2.451 168 R HA 0.348 4.688 4.340 0.000 0.000 0.307 168 R C -0.260 176.073 176.300 0.056 0.000 0.965 168 R CA -0.677 55.473 56.100 0.084 0.000 0.865 168 R CB 1.369 31.680 30.300 0.019 0.000 1.174 168 R HN 0.554 nan 8.270 nan 0.000 0.455 169 D N 1.175 121.621 120.400 0.077 0.000 2.592 169 D HA 0.094 4.734 4.640 0.000 0.000 0.259 169 D C 0.683 176.960 176.300 -0.038 0.000 1.144 169 D CA -0.977 53.040 54.000 0.029 0.000 1.080 169 D CB 0.683 41.531 40.800 0.079 0.000 1.225 169 D HN 0.358 nan 8.370 nan 0.000 0.619 170 K N -1.097 119.194 120.400 -0.181 0.000 2.360 170 K HA -0.164 4.156 4.320 0.000 0.000 0.201 170 K C 0.615 176.992 176.600 -0.372 0.000 1.046 170 K CA 1.179 57.272 56.287 -0.323 0.000 0.945 170 K CB -0.510 31.695 32.500 -0.491 0.000 0.750 170 K HN 0.332 nan 8.250 nan 0.000 0.464 171 Y N 1.699 122.022 120.300 0.039 0.000 2.457 171 Y HA 0.172 4.722 4.550 0.000 0.000 0.263 171 Y C 0.211 176.144 175.900 0.054 0.000 1.164 171 Y CA -0.242 57.882 58.100 0.039 0.000 1.274 171 Y CB 0.374 38.854 38.460 0.033 0.000 1.097 171 Y HN -0.106 nan 8.280 nan 0.000 0.523 172 T N 0.370 115.019 114.554 0.159 0.000 2.743 172 T HA 0.241 4.591 4.350 0.000 0.000 0.293 172 T C 1.146 175.931 174.700 0.140 0.000 0.945 172 T CA 0.243 62.446 62.100 0.171 0.000 1.030 172 T CB 1.136 70.128 68.868 0.206 0.000 0.912 172 T HN 0.411 nan 8.240 nan 0.000 0.483 173 T N 0.467 115.107 114.554 0.144 0.000 2.966 173 T HA 0.205 4.555 4.350 0.000 0.000 0.254 173 T C 0.588 175.377 174.700 0.148 0.000 0.961 173 T CA -0.486 61.684 62.100 0.117 0.000 0.915 173 T CB -0.134 68.784 68.868 0.082 0.000 1.186 173 T HN 0.315 nan 8.240 nan 0.000 0.505 174 L N 3.625 124.958 121.223 0.184 0.000 2.578 174 L HA 0.251 4.591 4.340 0.000 0.000 0.279 174 L C -0.107 176.968 176.870 0.341 0.000 1.227 174 L CA 0.397 55.369 54.840 0.220 0.000 0.900 174 L CB 0.152 42.290 42.059 0.132 0.000 1.144 174 L HN 0.202 nan 8.230 nan 0.000 0.496 175 Q N 4.287 124.252 119.800 0.276 0.000 2.259 175 Q HA 0.255 4.595 4.340 0.000 0.000 0.249 175 Q C -0.352 175.852 176.000 0.340 0.000 0.914 175 Q CA -0.283 55.670 55.803 0.251 0.000 0.904 175 Q CB 1.052 29.887 28.738 0.161 0.000 1.213 175 Q HN 0.642 nan 8.270 nan 0.000 0.428 176 E N 0.623 120.974 120.200 0.252 0.000 2.404 176 E HA 0.225 4.575 4.350 0.000 0.000 0.261 176 E C -0.278 176.463 176.600 0.236 0.000 1.074 176 E CA 0.265 56.815 56.400 0.249 0.000 0.917 176 E CB 0.788 30.498 29.700 0.017 0.000 0.965 176 E HN 0.380 nan 8.360 nan 0.000 0.433 177 T N -0.480 114.251 114.554 0.294 0.000 2.889 177 T HA 0.241 4.591 4.350 0.000 0.000 0.315 177 T C -0.050 174.829 174.700 0.297 0.000 1.291 177 T CA -0.501 61.748 62.100 0.248 0.000 1.028 177 T CB 1.393 70.406 68.868 0.242 0.000 1.235 177 T HN 0.531 nan 8.240 nan 0.000 0.491 178 T N -0.387 114.300 114.554 0.222 0.000 3.132 178 T HA 0.383 4.733 4.350 0.000 0.000 0.274 178 T C -0.228 174.578 174.700 0.175 0.000 1.011 178 T CA -0.257 61.982 62.100 0.231 0.000 0.899 178 T CB 0.065 69.028 68.868 0.158 0.000 1.089 178 T HN 0.483 nan 8.240 nan 0.000 0.543 179 D N 1.360 121.853 120.400 0.157 0.000 2.419 179 D HA 0.273 4.913 4.640 0.000 0.000 0.219 179 D C -0.669 175.714 176.300 0.138 0.000 1.349 179 D CA -0.392 53.685 54.000 0.128 0.000 0.964 179 D CB 1.573 42.447 40.800 0.125 0.000 1.463 179 D HN 0.642 nan 8.370 nan 0.000 0.573 180 R N 2.022 122.580 120.500 0.096 0.000 2.781 180 R HA 0.602 4.942 4.340 0.000 0.000 0.269 180 R C -0.729 175.558 176.300 -0.021 0.000 1.025 180 R CA -0.932 55.225 56.100 0.095 0.000 0.914 180 R CB 0.950 31.314 30.300 0.107 0.000 1.236 180 R HN 0.033 nan 8.270 nan 0.000 0.465 181 I N 1.768 122.271 120.570 -0.112 0.000 2.519 181 I HA 0.216 4.386 4.170 0.000 0.000 0.287 181 I C -0.378 175.616 176.117 -0.206 0.000 1.047 181 I CA -0.618 60.513 61.300 -0.281 0.000 1.381 181 I CB 1.172 38.820 38.000 -0.586 0.000 1.417 181 I HN 0.518 nan 8.210 nan 0.000 0.540 182 L N 6.821 127.932 121.223 -0.187 0.000 2.345 182 L HA 0.696 5.036 4.340 0.000 0.000 0.274 182 L C -0.478 176.381 176.870 -0.018 0.000 0.999 182 L CA -0.172 54.609 54.840 -0.098 0.000 0.849 182 L CB 1.056 43.056 42.059 -0.098 0.000 1.220 182 L HN 0.658 nan 8.230 nan 0.000 0.422 183 A N 3.067 125.831 122.820 -0.094 0.000 2.371 183 A HA 0.906 5.226 4.320 0.000 0.000 0.311 183 A C -0.497 177.024 177.584 -0.105 0.000 1.068 183 A CA -0.293 51.678 52.037 -0.110 0.000 0.744 183 A CB 1.819 20.663 19.000 -0.260 0.000 1.239 183 A HN 0.633 nan 8.150 nan 0.000 0.435 184 T N 0.034 114.490 114.554 -0.165 0.000 2.739 184 T HA 0.502 4.852 4.350 0.000 0.000 0.303 184 T C -2.146 172.420 174.700 -0.223 0.000 1.389 184 T CA -0.547 61.443 62.100 -0.183 0.000 1.001 184 T CB 1.518 70.293 68.868 -0.155 0.000 1.436 184 T HN 0.545 nan 8.240 nan 0.000 0.500 185 D N 2.029 122.319 120.400 -0.183 0.000 2.414 185 D HA 0.398 5.038 4.640 0.000 0.000 0.232 185 D C -0.249 175.968 176.300 -0.139 0.000 1.070 185 D CA -0.140 53.764 54.000 -0.159 0.000 0.839 185 D CB 1.791 42.512 40.800 -0.132 0.000 1.079 185 D HN 0.324 nan 8.370 nan 0.000 0.521 186 V N 2.203 122.025 119.914 -0.154 0.000 2.421 186 V HA 0.091 4.211 4.120 0.000 0.000 0.271 186 V C 0.728 176.804 176.094 -0.031 0.000 1.031 186 V CA 0.316 62.551 62.300 -0.109 0.000 1.032 186 V CB 0.680 32.425 31.823 -0.131 0.000 1.009 186 V HN 0.422 nan 8.190 nan 0.000 0.477 187 S N 4.550 120.245 115.700 -0.008 0.000 2.640 187 S HA 0.812 5.282 4.470 0.000 0.000 0.320 187 S C -0.297 174.339 174.600 0.060 0.000 1.097 187 S CA -0.040 58.178 58.200 0.029 0.000 1.092 187 S CB 0.879 64.086 63.200 0.013 0.000 0.988 187 S HN 1.062 nan 8.310 nan 0.000 0.470 188 A N 4.905 127.797 122.820 0.121 0.000 2.475 188 A HA 0.903 5.223 4.320 0.000 0.000 0.301 188 A C -0.801 176.915 177.584 0.220 0.000 1.059 188 A CA -0.873 51.279 52.037 0.192 0.000 0.710 188 A CB 1.478 20.631 19.000 0.256 0.000 1.288 188 A HN 0.772 nan 8.150 nan 0.000 0.408 189 R N 0.269 120.908 120.500 0.231 0.000 2.564 189 R HA 0.539 4.879 4.340 0.000 0.000 0.284 189 R C -1.892 174.603 176.300 0.326 0.000 1.031 189 R CA -0.319 55.844 56.100 0.105 0.000 0.904 189 R CB 1.900 32.311 30.300 0.184 0.000 1.199 189 R HN 0.841 nan 8.270 nan 0.000 0.443 190 W N 1.411 122.759 121.300 0.080 0.000 2.785 190 W HA 0.584 5.244 4.660 -0.000 0.000 0.333 190 W C -0.806 175.624 176.519 -0.148 0.000 1.062 190 W CA -1.267 56.081 57.345 0.005 0.000 1.233 190 W CB 0.883 30.267 29.460 -0.127 0.000 1.413 190 W HN 0.270 nan 8.180 nan 0.000 0.489 191 R N 3.010 123.582 120.500 0.120 0.000 2.229 191 R HA 0.341 4.681 4.340 0.000 0.000 0.328 191 R C -1.109 175.179 176.300 -0.021 0.000 1.009 191 R CA -0.639 55.415 56.100 -0.077 0.000 0.864 191 R CB 0.520 30.815 30.300 -0.007 0.000 1.085 191 R HN 0.656 nan 8.270 nan 0.000 0.453 192 Y N 2.446 122.815 120.300 0.116 0.000 2.304 192 Y HA 0.051 4.601 4.550 0.000 0.000 0.327 192 Y C 1.347 177.297 175.900 0.084 0.000 1.209 192 Y CA -0.287 57.901 58.100 0.148 0.000 1.299 192 Y CB 1.054 39.629 38.460 0.191 0.000 1.249 192 Y HN 0.646 nan 8.280 nan 0.000 0.519 193 N N -0.462 118.401 118.700 0.270 0.000 2.235 193 N HA 0.072 4.812 4.740 0.000 0.000 0.209 193 N C -0.146 175.446 175.510 0.137 0.000 1.122 193 N CA 0.110 53.261 53.050 0.168 0.000 0.845 193 N CB 0.727 39.300 38.487 0.143 0.000 1.004 193 N HN 0.540 nan 8.380 nan 0.000 0.499 194 T N -0.845 113.797 114.554 0.146 0.000 2.786 194 T HA 0.166 4.516 4.350 0.000 0.000 0.316 194 T C 0.437 175.176 174.700 0.064 0.000 1.503 194 T CA -0.548 61.600 62.100 0.081 0.000 1.019 194 T CB 1.505 70.394 68.868 0.035 0.000 1.415 194 T HN -0.053 nan 8.240 nan 0.000 0.496 195 V N 0.178 120.124 119.914 0.053 0.000 3.174 195 V HA 0.377 4.497 4.120 0.000 0.000 0.254 195 V C 0.896 176.967 176.094 -0.038 0.000 1.120 195 V CA 0.972 63.331 62.300 0.098 0.000 1.114 195 V CB -0.626 31.269 31.823 0.119 0.000 0.756 195 V HN 0.864 nan 8.190 nan 0.000 0.467 196 E N 1.842 121.991 120.200 -0.086 0.000 1.775 196 E HA 0.461 4.811 4.350 0.000 0.000 0.266 196 E C -0.716 175.715 176.600 -0.282 0.000 1.191 196 E CA -0.126 56.189 56.400 -0.141 0.000 1.048 196 E CB 0.497 30.153 29.700 -0.073 0.000 1.081 196 E HN 0.416 nan 8.360 nan 0.000 0.434 197 V N 1.863 121.429 119.914 -0.580 0.000 2.925 197 V HA 0.093 4.213 4.120 0.000 0.000 0.311 197 V C -0.304 175.274 176.094 -0.860 0.000 1.104 197 V CA -1.039 60.779 62.300 -0.805 0.000 0.954 197 V CB 2.198 33.240 31.823 -1.302 0.000 1.022 197 V HN 0.537 nan 8.190 nan 0.000 0.427 198 D N 2.715 122.838 120.400 -0.463 0.000 2.517 198 D HA 0.180 4.820 4.640 0.000 0.000 0.220 198 D C 0.873 177.068 176.300 -0.176 0.000 1.158 198 D CA -0.120 53.742 54.000 -0.230 0.000 0.992 198 D CB 0.200 40.951 40.800 -0.082 0.000 1.058 198 D HN 0.357 nan 8.370 nan 0.000 0.516 199 F N 1.151 121.092 119.950 -0.015 0.000 2.087 199 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 199 F C 2.127 178.030 175.800 0.173 0.000 1.100 199 F CA 1.123 59.154 58.000 0.051 0.000 1.226 199 F CB -0.249 38.772 39.000 0.035 0.000 0.983 199 F HN 0.281 nan 8.300 nan 0.000 0.479 200 D N -0.128 120.460 120.400 0.313 0.000 2.117 200 D HA -0.100 4.540 4.640 0.000 0.000 0.198 200 D C 2.362 178.818 176.300 0.261 0.000 0.982 200 D CA 1.415 55.580 54.000 0.276 0.000 0.828 200 D CB -0.621 40.298 40.800 0.198 0.000 0.967 200 D HN 0.261 nan 8.370 nan 0.000 0.464 201 A N 0.671 123.597 122.820 0.176 0.000 1.898 201 A HA -0.112 4.208 4.320 0.000 0.000 0.216 201 A C 2.530 180.200 177.584 0.143 0.000 1.181 201 A CA 1.104 53.223 52.037 0.136 0.000 0.620 201 A CB -0.703 18.349 19.000 0.086 0.000 0.819 201 A HN 0.133 nan 8.150 nan 0.000 0.442 202 V N -1.294 118.700 119.914 0.135 0.000 2.343 202 V HA -0.280 3.840 4.120 0.000 0.000 0.247 202 V C 2.351 178.492 176.094 0.078 0.000 1.051 202 V CA 2.060 64.379 62.300 0.031 0.000 1.036 202 V CB -1.093 30.762 31.823 0.053 0.000 0.654 202 V HN 0.717 nan 8.190 nan 0.000 0.451 203 Y N 1.584 122.021 120.300 0.229 0.000 2.128 203 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 203 Y C 2.405 178.386 175.900 0.135 0.000 1.154 203 Y CA 1.851 60.143 58.100 0.319 0.000 1.149 203 Y CB -0.526 38.177 38.460 0.406 0.000 0.976 203 Y HN 0.147 nan 8.280 nan 0.000 0.505 204 A N -0.904 122.041 122.820 0.208 0.000 1.902 204 A HA -0.216 4.104 4.320 0.000 0.000 0.217 204 A C 2.486 180.036 177.584 -0.056 0.000 1.181 204 A CA 1.995 54.067 52.037 0.058 0.000 0.623 204 A CB -1.417 17.657 19.000 0.122 0.000 0.818 204 A HN 0.543 nan 8.150 nan 0.000 0.443 205 S N -0.678 115.010 115.700 -0.019 0.000 2.345 205 S HA -0.127 4.343 4.470 0.000 0.000 0.220 205 S C 1.938 176.482 174.600 -0.093 0.000 1.031 205 S CA 1.637 59.841 58.200 0.006 0.000 0.996 205 S CB -0.558 62.754 63.200 0.188 0.000 0.882 205 S HN 0.299 nan 8.310 nan 0.000 0.445 206 V N 2.735 122.478 119.914 -0.286 0.000 2.287 206 V HA -0.191 3.929 4.120 0.000 0.000 0.248 206 V C 2.719 178.574 176.094 -0.398 0.000 1.053 206 V CA 2.368 64.373 62.300 -0.492 0.000 1.027 206 V CB -0.886 30.266 31.823 -1.118 0.000 0.646 206 V HN 0.528 nan 8.190 nan 0.000 0.447 207 R N 0.307 120.558 120.500 -0.415 0.000 2.096 207 R HA -0.182 4.158 4.340 0.000 0.000 0.240 207 R C 2.331 178.523 176.300 -0.180 0.000 1.139 207 R CA 2.129 58.040 56.100 -0.315 0.000 0.952 207 R CB -0.861 29.212 30.300 -0.378 0.000 0.854 207 R HN 0.532 nan 8.270 nan 0.000 0.436 208 G N 0.791 109.505 108.800 -0.142 0.000 2.422 208 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 208 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 208 G C 1.488 176.348 174.900 -0.067 0.000 1.146 208 G CA 0.677 45.728 45.100 -0.081 0.000 0.769 208 G HN 0.262 nan 8.290 nan 0.000 0.547 209 L N -0.137 121.035 121.223 -0.085 0.000 2.093 209 L HA 0.040 4.380 4.340 0.000 0.000 0.208 209 L C 2.859 179.690 176.870 -0.064 0.000 1.085 209 L CA 0.475 55.273 54.840 -0.071 0.000 0.755 209 L CB -0.314 41.697 42.059 -0.081 0.000 0.904 209 L HN 0.180 nan 8.230 nan 0.000 0.435 210 L N -1.115 120.053 121.223 -0.091 0.000 2.056 210 L HA -0.217 4.123 4.340 0.000 0.000 0.207 210 L C 2.470 179.344 176.870 0.007 0.000 1.078 210 L CA 0.742 55.549 54.840 -0.055 0.000 0.749 210 L CB -0.437 41.569 42.059 -0.087 0.000 0.901 210 L HN 0.212 nan 8.230 nan 0.000 0.433 211 L N 0.111 121.326 121.223 -0.013 0.000 2.056 211 L HA -0.198 4.142 4.340 0.000 0.000 0.207 211 L C 2.563 179.483 176.870 0.084 0.000 1.078 211 L CA 1.669 56.529 54.840 0.034 0.000 0.749 211 L CB -0.889 41.165 42.059 -0.008 0.000 0.901 211 L HN 0.205 nan 8.230 nan 0.000 0.433 212 K N -0.394 120.024 120.400 0.031 0.000 2.026 212 K HA -0.173 4.147 4.320 0.000 0.000 0.208 212 K C 2.059 178.676 176.600 0.030 0.000 1.048 212 K CA 1.462 57.763 56.287 0.023 0.000 0.929 212 K CB -0.121 32.376 32.500 -0.005 0.000 0.713 212 K HN 0.252 nan 8.250 nan 0.000 0.439 213 A N 0.497 123.335 122.820 0.029 0.000 1.972 213 A HA -0.142 4.178 4.320 0.000 0.000 0.219 213 A C 1.963 179.577 177.584 0.050 0.000 1.169 213 A CA 1.226 53.277 52.037 0.024 0.000 0.635 213 A CB -0.714 18.292 19.000 0.010 0.000 0.810 213 A HN 0.552 nan 8.150 nan 0.000 0.446 214 F N 0.818 120.744 119.950 -0.041 0.000 2.163 214 F HA 0.054 4.581 4.527 0.000 0.000 0.297 214 F C 2.431 178.207 175.800 -0.039 0.000 1.094 214 F CA 1.176 59.151 58.000 -0.042 0.000 1.290 214 F CB -0.388 38.582 39.000 -0.050 0.000 1.017 214 F HN 0.227 nan 8.300 nan 0.000 0.483 215 A N 0.183 122.997 122.820 -0.010 0.000 1.897 215 A HA -0.128 4.192 4.320 0.000 0.000 0.215 215 A C 2.019 179.528 177.584 -0.125 0.000 1.181 215 A CA 1.665 53.644 52.037 -0.097 0.000 0.620 215 A CB -0.757 18.270 19.000 0.045 0.000 0.821 215 A HN 0.561 nan 8.150 nan 0.000 0.443 216 E N -0.329 119.831 120.200 -0.066 0.000 2.478 216 E HA 0.025 4.375 4.350 0.000 0.000 0.194 216 E C -0.270 176.305 176.600 -0.041 0.000 1.045 216 E CA 0.185 56.559 56.400 -0.044 0.000 0.868 216 E CB 0.007 29.696 29.700 -0.018 0.000 0.885 216 E HN 0.373 nan 8.360 nan 0.000 0.505 217 T N 1.032 115.541 114.554 -0.076 0.000 2.794 217 T HA 0.053 4.403 4.350 0.000 0.000 0.296 217 T C -0.418 174.249 174.700 -0.056 0.000 0.949 217 T CA -0.282 61.791 62.100 -0.045 0.000 1.101 217 T CB 0.471 69.309 68.868 -0.050 0.000 0.905 217 T HN 0.111 nan 8.240 nan 0.000 0.516 218 H N 2.742 121.775 119.070 -0.062 0.000 3.089 218 H HA 0.301 4.857 4.556 0.000 0.000 0.262 218 H C 0.451 175.752 175.328 -0.045 0.000 1.160 218 H CA 0.027 56.043 56.048 -0.054 0.000 1.482 218 H CB 0.024 29.774 29.762 -0.021 0.000 1.511 218 H HN 0.487 nan 8.280 nan 0.000 0.483 219 S N 4.815 120.301 115.700 -0.357 0.000 2.488 219 S HA 0.100 4.570 4.470 0.000 0.000 0.278 219 S C 1.065 175.532 174.600 -0.222 0.000 1.259 219 S CA -0.597 57.459 58.200 -0.239 0.000 1.061 219 S CB 0.096 63.160 63.200 -0.227 0.000 0.910 219 S HN 0.804 nan 8.310 nan 0.000 0.491 220 L N 3.921 125.096 121.223 -0.079 0.000 2.640 220 L HA 0.502 4.842 4.340 0.000 0.000 0.230 220 L C 0.563 177.465 176.870 0.053 0.000 1.123 220 L CA -0.030 54.787 54.840 -0.039 0.000 0.900 220 L CB 0.042 42.097 42.059 -0.006 0.000 1.146 220 L HN 0.759 nan 8.230 nan 0.000 0.484 221 A N -0.780 122.068 122.820 0.046 0.000 2.571 221 A HA 0.248 4.568 4.320 0.000 0.000 0.296 221 A C -0.051 177.529 177.584 -0.007 0.000 1.005 221 A CA -0.618 51.467 52.037 0.080 0.000 0.682 221 A CB 0.458 19.555 19.000 0.160 0.000 1.292 221 A HN -0.045 nan 8.150 nan 0.000 0.420 222 L N 0.265 121.450 121.223 -0.065 0.000 2.131 222 L HA -0.212 4.128 4.340 0.000 0.000 0.210 222 L C 2.448 179.323 176.870 0.010 0.000 1.092 222 L CA 2.062 56.880 54.840 -0.037 0.000 0.759 222 L CB -0.144 41.871 42.059 -0.074 0.000 0.903 222 L HN 1.035 nan 8.230 nan 0.000 0.435 223 Q N -0.695 119.113 119.800 0.013 0.000 2.096 223 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 223 Q C 2.069 178.114 176.000 0.075 0.000 0.982 223 Q CA 1.826 57.654 55.803 0.041 0.000 0.850 223 Q CB -0.221 28.539 28.738 0.036 0.000 0.901 223 Q HN 0.497 nan 8.270 nan 0.000 0.422 224 Q N -0.401 119.437 119.800 0.063 0.000 2.046 224 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 224 Q C 1.696 177.765 176.000 0.115 0.000 0.975 224 Q CA 1.694 57.549 55.803 0.087 0.000 0.836 224 Q CB 0.036 28.804 28.738 0.051 0.000 0.896 224 Q HN 0.386 nan 8.270 nan 0.000 0.428 225 T N 1.379 115.971 114.554 0.063 0.000 2.684 225 T HA -0.214 4.136 4.350 0.000 0.000 0.267 225 T C 1.713 176.469 174.700 0.094 0.000 1.036 225 T CA 1.672 63.805 62.100 0.054 0.000 1.148 225 T CB -0.245 68.640 68.868 0.029 0.000 0.863 225 T HN 0.370 nan 8.240 nan 0.000 0.436 226 M N -0.154 119.507 119.600 0.101 0.000 2.117 226 M HA -0.147 4.333 4.480 0.000 0.000 0.262 226 M C 2.132 178.489 176.300 0.094 0.000 1.065 226 M CA 1.662 57.016 55.300 0.089 0.000 1.114 226 M CB -0.262 32.382 32.600 0.074 0.000 1.361 226 M HN 0.335 nan 8.290 nan 0.000 0.408 227 Y N 1.281 121.588 120.300 0.012 0.000 2.181 227 Y HA -0.240 4.310 4.550 0.000 0.000 0.288 227 Y C 2.131 178.036 175.900 0.008 0.000 1.146 227 Y CA 1.961 60.066 58.100 0.008 0.000 1.164 227 Y CB -0.190 38.275 38.460 0.008 0.000 0.982 227 Y HN 0.285 nan 8.280 nan 0.000 0.515 228 E N -0.016 120.202 120.200 0.031 0.000 2.106 228 E HA -0.202 4.148 4.350 0.000 0.000 0.192 228 E C 2.231 178.776 176.600 -0.092 0.000 0.984 228 E CA 1.524 57.892 56.400 -0.054 0.000 0.806 228 E CB -0.431 29.292 29.700 0.037 0.000 0.750 228 E HN 0.619 nan 8.360 nan 0.000 0.458 229 M N -0.116 119.459 119.600 -0.041 0.000 2.086 229 M HA -0.084 4.396 4.480 0.000 0.000 0.261 229 M C 2.354 178.600 176.300 -0.092 0.000 1.067 229 M CA 1.874 57.152 55.300 -0.038 0.000 1.116 229 M CB -0.515 32.093 32.600 0.013 0.000 1.348 229 M HN 0.138 nan 8.290 nan 0.000 0.407 230 G N -0.438 108.292 108.800 -0.117 0.000 2.408 230 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 230 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 230 G C 1.597 176.382 174.900 -0.192 0.000 1.150 230 G CA 0.573 45.593 45.100 -0.134 0.000 0.776 230 G HN 0.359 nan 8.290 nan 0.000 0.542 231 R N 0.428 120.738 120.500 -0.317 0.000 2.081 231 R HA 0.021 4.361 4.340 0.000 0.000 0.235 231 R C 2.865 179.062 176.300 -0.173 0.000 1.131 231 R CA 1.368 57.279 56.100 -0.314 0.000 0.960 231 R CB -0.325 29.692 30.300 -0.472 0.000 0.856 231 R HN 0.286 nan 8.270 nan 0.000 0.436 232 A N 0.149 122.883 122.820 -0.144 0.000 1.902 232 A HA -0.117 4.203 4.320 0.000 0.000 0.217 232 A C 2.228 179.757 177.584 -0.091 0.000 1.181 232 A CA 1.613 53.589 52.037 -0.101 0.000 0.623 232 A CB -0.511 18.439 19.000 -0.083 0.000 0.818 232 A HN 0.223 nan 8.150 nan 0.000 0.443 233 V N 0.614 120.471 119.914 -0.095 0.000 2.261 233 V HA -0.238 3.882 4.120 0.000 0.000 0.246 233 V C 2.460 178.544 176.094 -0.016 0.000 1.047 233 V CA 1.808 64.068 62.300 -0.066 0.000 1.015 233 V CB -0.651 31.076 31.823 -0.159 0.000 0.642 233 V HN 0.516 nan 8.190 nan 0.000 0.446 234 I N 0.199 120.743 120.570 -0.043 0.000 2.179 234 I HA -0.221 3.949 4.170 0.000 0.000 0.242 234 I C 2.511 178.616 176.117 -0.020 0.000 1.088 234 I CA 1.671 62.964 61.300 -0.012 0.000 1.357 234 I CB -1.356 36.630 38.000 -0.024 0.000 1.051 234 I HN 0.471 nan 8.210 nan 0.000 0.409 235 E N 0.179 120.348 120.200 -0.053 0.000 2.204 235 E HA -0.156 4.194 4.350 0.000 0.000 0.195 235 E C 1.988 178.535 176.600 -0.088 0.000 0.990 235 E CA 1.612 57.977 56.400 -0.058 0.000 0.821 235 E CB -0.039 29.623 29.700 -0.064 0.000 0.750 235 E HN 0.487 nan 8.360 nan 0.000 0.477 236 T N -0.739 113.736 114.554 -0.131 0.000 3.009 236 T HA -0.010 4.340 4.350 0.000 0.000 0.258 236 T C 0.061 174.495 174.700 -0.445 0.000 1.063 236 T CA 0.675 62.602 62.100 -0.289 0.000 1.139 236 T CB 0.014 68.659 68.868 -0.373 0.000 0.890 236 T HN 0.140 nan 8.240 nan 0.000 0.471 237 H N 0.553 119.599 119.070 -0.041 0.000 2.638 237 H HA 0.303 4.859 4.556 0.000 0.000 0.317 237 H C -2.009 173.333 175.328 0.023 0.000 1.006 237 H CA -2.028 54.015 56.048 -0.009 0.000 1.222 237 H CB 1.698 31.456 29.762 -0.007 0.000 1.419 237 H HN -0.047 nan 8.280 nan 0.000 0.489 238 P HA -0.178 nan 4.420 nan 0.000 0.220 238 P C 1.169 178.544 177.300 0.125 0.000 1.148 238 P CA 0.927 64.079 63.100 0.087 0.000 0.803 238 P CB 0.459 32.189 31.700 0.051 0.000 0.782 239 E N -0.355 119.947 120.200 0.171 0.000 2.502 239 E HA -0.006 4.344 4.350 0.000 0.000 0.194 239 E C 0.373 177.166 176.600 0.322 0.000 1.062 239 E CA 0.269 56.793 56.400 0.208 0.000 0.867 239 E CB -0.373 29.422 29.700 0.159 0.000 0.888 239 E HN 0.309 nan 8.360 nan 0.000 0.510 240 I N 1.744 122.471 120.570 0.263 0.000 2.354 240 I HA 0.129 4.299 4.170 0.000 0.000 0.292 240 I C 0.227 176.441 176.117 0.161 0.000 0.989 240 I CA -0.549 60.883 61.300 0.220 0.000 1.188 240 I CB 1.585 39.672 38.000 0.144 0.000 1.342 240 I HN -0.257 nan 8.210 nan 0.000 0.457 241 D N 4.003 124.499 120.400 0.160 0.000 2.355 241 D HA 0.047 4.687 4.640 0.000 0.000 0.206 241 D C 0.094 176.478 176.300 0.140 0.000 1.010 241 D CA 0.827 54.911 54.000 0.141 0.000 0.875 241 D CB 0.619 41.507 40.800 0.147 0.000 0.966 241 D HN 0.726 nan 8.370 nan 0.000 0.512 242 E N -0.635 119.667 120.200 0.170 0.000 2.401 242 E HA 0.436 4.786 4.350 0.000 0.000 0.280 242 E C -1.327 175.392 176.600 0.200 0.000 1.039 242 E CA -0.858 55.638 56.400 0.159 0.000 0.814 242 E CB 1.713 31.520 29.700 0.178 0.000 1.275 242 E HN -0.058 nan 8.360 nan 0.000 0.448 243 I N 0.819 121.461 120.570 0.119 0.000 2.569 243 I HA 0.446 4.617 4.170 0.000 0.000 0.290 243 I C -1.646 174.480 176.117 0.015 0.000 1.088 243 I CA -0.630 60.759 61.300 0.149 0.000 1.047 243 I CB 1.527 39.603 38.000 0.127 0.000 1.237 243 I HN 0.512 nan 8.210 nan 0.000 0.421 244 K N 7.891 128.272 120.400 -0.032 0.000 2.203 244 K HA 0.722 5.042 4.320 0.000 0.000 0.251 244 K C -1.218 175.365 176.600 -0.029 0.000 0.944 244 K CA -0.774 55.421 56.287 -0.153 0.000 0.829 244 K CB 2.369 34.605 32.500 -0.439 0.000 1.125 244 K HN 0.561 nan 8.250 nan 0.000 0.430 245 M N 0.708 120.288 119.600 -0.033 0.000 2.501 245 M HA 0.243 4.723 4.480 0.000 0.000 0.293 245 M C -0.949 175.345 176.300 -0.011 0.000 1.192 245 M CA -0.704 54.598 55.300 0.003 0.000 0.886 245 M CB 2.560 35.169 32.600 0.016 0.000 1.710 245 M HN 0.451 nan 8.290 nan 0.000 0.457 246 S N 3.359 119.059 115.700 0.000 0.000 2.745 246 S HA 0.658 5.128 4.470 0.000 0.000 0.283 246 S C -1.514 173.085 174.600 -0.002 0.000 1.170 246 S CA -0.640 57.560 58.200 0.001 0.000 1.119 246 S CB 0.367 63.572 63.200 0.008 0.000 1.035 246 S HN 0.643 nan 8.310 nan 0.000 0.483 247 L N 6.869 128.090 121.223 -0.004 0.000 2.319 247 L HA 0.574 4.914 4.340 0.000 0.000 0.281 247 L C -2.258 174.604 176.870 -0.013 0.000 1.005 247 L CA -2.121 52.706 54.840 -0.021 0.000 0.828 247 L CB 2.066 44.113 42.059 -0.020 0.000 1.227 247 L HN 0.428 nan 8.230 nan 0.000 0.415 248 P HA 0.103 nan 4.420 nan 0.000 0.282 248 P C -1.063 176.191 177.300 -0.076 0.000 1.249 248 P CA -0.568 62.542 63.100 0.016 0.000 0.806 248 P CB 1.326 32.984 31.700 -0.069 0.000 0.984 249 N N 2.545 121.177 118.700 -0.112 0.000 2.589 249 N HA 0.082 4.822 4.740 0.000 0.000 0.232 249 N C -0.473 174.755 175.510 -0.469 0.000 1.015 249 N CA -0.163 52.736 53.050 -0.251 0.000 0.931 249 N CB 0.052 38.386 38.487 -0.253 0.000 1.150 249 N HN 0.175 nan 8.380 nan 0.000 0.512 250 K N 3.145 123.361 120.400 -0.307 0.000 2.228 250 K HA 0.073 4.393 4.320 0.000 0.000 0.284 250 K C -0.385 176.080 176.600 -0.225 0.000 1.088 250 K CA -0.336 55.784 56.287 -0.277 0.000 0.941 250 K CB 0.051 32.465 32.500 -0.143 0.000 1.158 250 K HN 0.540 nan 8.250 nan 0.000 0.438 251 H N 1.681 120.637 119.070 -0.190 0.000 3.004 251 H HA -0.014 4.542 4.556 0.000 0.000 0.316 251 H C -0.420 174.573 175.328 -0.559 0.000 1.014 251 H CA 0.217 55.991 56.048 -0.457 0.000 1.454 251 H CB 0.234 29.503 29.762 -0.822 0.000 1.472 251 H HN 0.379 nan 8.280 nan 0.000 0.571 252 H N 3.294 122.113 119.070 -0.418 0.000 2.725 252 H HA 0.177 4.733 4.556 0.000 0.000 0.283 252 H C -0.843 174.463 175.328 -0.036 0.000 1.110 252 H CA -0.671 55.237 56.048 -0.233 0.000 1.289 252 H CB -0.180 29.408 29.762 -0.290 0.000 1.400 252 H HN 0.452 nan 8.280 nan 0.000 0.493 253 F N 2.388 122.509 119.950 0.285 0.000 2.438 253 F HA 0.095 4.622 4.527 0.000 0.000 0.356 253 F C 0.492 176.511 175.800 0.364 0.000 1.099 253 F CA -0.800 57.388 58.000 0.313 0.000 1.185 253 F CB 0.443 39.593 39.000 0.249 0.000 1.115 253 F HN 0.340 nan 8.300 nan 0.000 0.526 254 L N 5.177 126.662 121.223 0.437 0.000 2.433 254 L HA 0.226 4.566 4.340 0.000 0.000 0.275 254 L C -0.309 176.610 176.870 0.082 0.000 1.128 254 L CA 0.118 54.976 54.840 0.029 0.000 0.875 254 L CB 0.088 42.147 42.059 0.001 0.000 1.171 254 L HN 0.343 nan 8.230 nan 0.000 0.463 255 V N 4.349 124.278 119.914 0.026 0.000 2.637 255 V HA 0.054 4.174 4.120 0.000 0.000 0.296 255 V C 0.258 176.357 176.094 0.008 0.000 1.046 255 V CA -0.495 61.848 62.300 0.071 0.000 1.066 255 V CB 1.054 32.939 31.823 0.104 0.000 0.968 255 V HN 0.716 nan 8.190 nan 0.000 0.483 256 D N 4.046 124.439 120.400 -0.012 0.000 2.352 256 D HA 0.198 4.838 4.640 0.000 0.000 0.245 256 D C 0.565 176.746 176.300 -0.199 0.000 1.224 256 D CA 0.090 54.035 54.000 -0.093 0.000 0.879 256 D CB 0.708 41.441 40.800 -0.112 0.000 1.057 256 D HN 0.466 nan 8.370 nan 0.000 0.491 257 L N 3.103 124.226 121.223 -0.166 0.000 2.607 257 L HA 0.093 4.433 4.340 0.000 0.000 0.228 257 L C 2.001 178.662 176.870 -0.348 0.000 1.123 257 L CA -0.085 54.631 54.840 -0.206 0.000 0.890 257 L CB 0.001 42.101 42.059 0.068 0.000 1.103 257 L HN 0.371 nan 8.230 nan 0.000 0.468 258 Q N 0.709 120.324 119.800 -0.308 0.000 2.124 258 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 258 Q C -0.549 175.271 176.000 -0.300 0.000 0.977 258 Q CA 1.317 56.984 55.803 -0.227 0.000 0.850 258 Q CB -1.014 27.630 28.738 -0.157 0.000 0.901 258 Q HN 0.430 nan 8.270 nan 0.000 0.429 259 P HA -0.140 nan 4.420 nan 0.000 0.228 259 P C 0.020 177.191 177.300 -0.214 0.000 1.151 259 P CA 1.144 63.983 63.100 -0.435 0.000 0.770 259 P CB -0.055 31.302 31.700 -0.572 0.000 0.786 260 F N -2.684 117.262 119.950 -0.007 0.000 2.639 260 F HA 0.425 4.952 4.527 0.000 0.000 0.302 260 F C 1.470 177.267 175.800 -0.004 0.000 1.097 260 F CA -0.279 57.717 58.000 -0.006 0.000 1.294 260 F CB -0.143 38.852 39.000 -0.007 0.000 1.027 260 F HN -0.121 nan 8.300 nan 0.000 0.550 261 G N 1.431 110.270 108.800 0.065 0.000 2.176 261 G HA2 -0.254 3.706 3.960 0.000 0.000 0.252 261 G HA3 -0.254 3.706 3.960 0.000 0.000 0.252 261 G C -0.304 174.622 174.900 0.043 0.000 1.024 261 G CA -0.129 44.996 45.100 0.042 0.000 0.755 261 G HN 0.461 nan 8.290 nan 0.000 0.507 262 Q N -0.192 119.630 119.800 0.037 0.000 2.451 262 Q HA 0.564 4.904 4.340 0.000 0.000 0.281 262 Q C -0.740 175.262 176.000 0.002 0.000 1.099 262 Q CA -0.820 55.006 55.803 0.037 0.000 0.806 262 Q CB 1.844 30.631 28.738 0.082 0.000 1.419 262 Q HN 0.396 nan 8.270 nan 0.000 0.427 263 D N -0.081 120.322 120.400 0.004 0.000 2.440 263 D HA 0.278 4.918 4.640 0.000 0.000 0.258 263 D C -0.609 175.685 176.300 -0.009 0.000 1.092 263 D CA -0.696 53.299 54.000 -0.009 0.000 1.016 263 D CB 0.762 41.560 40.800 -0.003 0.000 1.141 263 D HN 0.334 nan 8.370 nan 0.000 0.552 264 N N 0.123 118.809 118.700 -0.024 0.000 2.707 264 N HA 0.239 4.979 4.740 0.000 0.000 0.249 264 N C -2.679 172.803 175.510 -0.047 0.000 1.299 264 N CA -1.545 51.477 53.050 -0.047 0.000 0.769 264 N CB 1.273 39.711 38.487 -0.081 0.000 1.236 264 N HN 0.193 nan 8.380 nan 0.000 0.524 265 P HA 0.199 nan 4.420 nan 0.000 0.230 265 P C -0.802 176.512 177.300 0.022 0.000 1.791 265 P CA -0.020 63.086 63.100 0.009 0.000 1.020 265 P CB -0.505 31.209 31.700 0.022 0.000 1.977 266 N N 1.189 119.882 118.700 -0.011 0.000 2.740 266 N HA -0.161 4.579 4.740 0.000 0.000 0.248 266 N C 0.461 176.029 175.510 0.098 0.000 1.062 266 N CA 0.902 53.985 53.050 0.055 0.000 0.704 266 N CB -1.268 37.341 38.487 0.204 0.000 0.968 266 N HN 0.555 nan 8.380 nan 0.000 0.547 267 E N -0.851 119.281 120.200 -0.113 0.000 2.367 267 E HA 0.141 4.491 4.350 0.000 0.000 0.204 267 E C -0.009 176.578 176.600 -0.021 0.000 0.840 267 E CA 0.286 56.710 56.400 0.040 0.000 1.051 267 E CB 0.825 30.548 29.700 0.040 0.000 1.051 267 E HN 0.061 nan 8.360 nan 0.000 0.509 268 V N 2.416 122.152 119.914 -0.296 0.000 2.357 268 V HA 0.350 4.471 4.120 0.000 0.000 0.284 268 V C -0.936 174.957 176.094 -0.335 0.000 1.018 268 V CA -0.394 61.821 62.300 -0.142 0.000 0.841 268 V CB 0.476 32.280 31.823 -0.031 0.000 0.991 268 V HN 0.044 nan 8.190 nan 0.000 0.437 269 F N 3.357 123.408 119.950 0.169 0.000 2.577 269 F HA 0.518 5.046 4.527 0.000 0.000 0.318 269 F C -0.407 175.534 175.800 0.236 0.000 1.065 269 F CA -1.039 57.087 58.000 0.209 0.000 0.929 269 F CB 1.732 40.861 39.000 0.215 0.000 1.237 269 F HN 0.506 nan 8.300 nan 0.000 0.468 270 Y N 1.676 122.171 120.300 0.325 0.000 2.331 270 Y HA 0.719 5.269 4.550 0.000 0.000 0.338 270 Y C -0.659 175.308 175.900 0.111 0.000 0.976 270 Y CA -1.129 57.096 58.100 0.210 0.000 1.137 270 Y CB 0.995 39.597 38.460 0.237 0.000 1.172 270 Y HN 0.730 nan 8.280 nan 0.000 0.478 271 A N 6.030 128.670 122.820 -0.300 0.000 2.506 271 A HA 0.654 4.974 4.320 0.000 0.000 0.320 271 A C 0.018 177.175 177.584 -0.712 0.000 1.424 271 A CA -0.190 51.430 52.037 -0.696 0.000 1.044 271 A CB -0.751 17.887 19.000 -0.602 0.000 1.140 271 A HN 0.974 nan 8.150 nan 0.000 0.538 272 A N 2.510 124.831 122.820 -0.832 0.000 2.440 272 A HA 0.411 4.731 4.320 0.000 0.000 0.251 272 A C 0.628 178.115 177.584 -0.162 0.000 1.089 272 A CA -0.308 51.427 52.037 -0.502 0.000 0.779 272 A CB 0.182 19.127 19.000 -0.092 0.000 1.022 272 A HN 0.763 nan 8.150 nan 0.000 0.492 273 D N 1.033 121.422 120.400 -0.019 0.000 2.085 273 D HA 0.025 4.665 4.640 0.000 0.000 0.199 273 D C 0.561 176.924 176.300 0.104 0.000 0.981 273 D CA 1.374 55.382 54.000 0.012 0.000 0.834 273 D CB 0.112 40.942 40.800 0.050 0.000 0.992 273 D HN 0.635 nan 8.370 nan 0.000 0.457 274 R N 0.209 120.816 120.500 0.179 0.000 2.740 274 R HA 0.434 4.774 4.340 0.000 0.000 0.273 274 R C -2.207 174.223 176.300 0.216 0.000 0.998 274 R CA -1.259 54.998 56.100 0.262 0.000 0.900 274 R CB 2.228 32.662 30.300 0.223 0.000 1.223 274 R HN 0.050 nan 8.270 nan 0.000 0.466 275 P HA 0.269 nan 4.420 nan 0.000 0.279 275 P C -1.472 176.000 177.300 0.286 0.000 1.282 275 P CA -0.246 62.941 63.100 0.146 0.000 0.788 275 P CB 0.504 32.228 31.700 0.039 0.000 1.139 276 Y N -4.126 116.222 120.300 0.080 0.000 2.544 276 Y HA 0.631 5.181 4.550 0.000 0.000 0.342 276 Y C -0.023 175.860 175.900 -0.027 0.000 1.062 276 Y CA -1.505 56.565 58.100 -0.049 0.000 1.023 276 Y CB 0.440 38.802 38.460 -0.164 0.000 1.308 276 Y HN 0.547 nan 8.280 nan 0.000 0.457 277 G N 1.594 110.394 108.800 -0.001 0.000 2.527 277 G HA2 0.427 4.387 3.960 0.000 0.000 0.248 277 G HA3 0.427 4.387 3.960 0.000 0.000 0.248 277 G C -1.659 173.246 174.900 0.009 0.000 1.231 277 G CA -0.448 44.645 45.100 -0.012 0.000 0.838 277 G HN 0.763 nan 8.290 nan 0.000 0.570 278 L N 2.205 123.414 121.223 -0.023 0.000 2.457 278 L HA 0.555 4.895 4.340 0.000 0.000 0.266 278 L C -1.209 175.656 176.870 -0.008 0.000 0.979 278 L CA -0.759 54.094 54.840 0.021 0.000 0.857 278 L CB 1.468 43.533 42.059 0.009 0.000 1.213 278 L HN 0.305 nan 8.230 nan 0.000 0.418 279 I N 4.199 124.765 120.570 -0.007 0.000 2.354 279 I HA 0.496 4.666 4.170 0.000 0.000 0.292 279 I C -0.170 175.944 176.117 -0.004 0.000 0.989 279 I CA -0.148 61.145 61.300 -0.012 0.000 1.188 279 I CB 1.641 39.628 38.000 -0.021 0.000 1.342 279 I HN 0.560 nan 8.210 nan 0.000 0.457 280 E N 5.077 125.272 120.200 -0.007 0.000 2.317 280 E HA 0.920 5.270 4.350 0.000 0.000 0.270 280 E C -1.218 175.371 176.600 -0.018 0.000 0.885 280 E CA -1.214 55.178 56.400 -0.015 0.000 0.760 280 E CB 2.725 32.412 29.700 -0.022 0.000 1.227 280 E HN 0.611 nan 8.360 nan 0.000 0.434 281 A N 1.223 124.026 122.820 -0.027 0.000 2.601 281 A HA 0.692 5.012 4.320 0.000 0.000 0.291 281 A C -1.219 176.331 177.584 -0.057 0.000 1.075 281 A CA -0.730 51.292 52.037 -0.024 0.000 0.671 281 A CB 2.046 21.060 19.000 0.024 0.000 1.277 281 A HN 0.399 nan 8.150 nan 0.000 0.417 282 T N 1.013 115.532 114.554 -0.058 0.000 2.812 282 T HA 0.611 4.961 4.350 0.000 0.000 0.282 282 T C -0.953 173.738 174.700 -0.015 0.000 0.990 282 T CA -0.023 62.023 62.100 -0.091 0.000 0.960 282 T CB 0.694 69.468 68.868 -0.157 0.000 0.948 282 T HN 0.413 nan 8.240 nan 0.000 0.438 283 I N 4.024 124.587 120.570 -0.011 0.000 2.389 283 I HA 0.381 4.551 4.170 0.000 0.000 0.288 283 I C 0.054 176.178 176.117 0.012 0.000 0.999 283 I CA -0.382 60.923 61.300 0.008 0.000 1.129 283 I CB 1.649 39.615 38.000 -0.057 0.000 1.288 283 I HN 0.610 nan 8.210 nan 0.000 0.444 284 Q N 4.703 124.523 119.800 0.034 0.000 2.484 284 Q HA 0.634 4.974 4.340 0.000 0.000 0.285 284 Q C -0.557 175.474 176.000 0.052 0.000 1.097 284 Q CA -1.230 54.603 55.803 0.051 0.000 0.802 284 Q CB 1.946 30.724 28.738 0.066 0.000 1.444 284 Q HN 0.441 nan 8.270 nan 0.000 0.429 285 R N 1.268 121.804 120.500 0.061 0.000 2.489 285 R HA 0.003 4.343 4.340 0.000 0.000 0.287 285 R C -0.216 176.120 176.300 0.059 0.000 1.053 285 R CA 0.036 56.169 56.100 0.056 0.000 1.036 285 R CB 0.611 30.950 30.300 0.066 0.000 0.966 285 R HN 0.743 nan 8.270 nan 0.000 0.432 286 E N 2.718 122.949 120.200 0.052 0.000 2.502 286 E HA -0.068 4.282 4.350 0.000 0.000 0.261 286 E C 0.574 177.205 176.600 0.052 0.000 0.974 286 E CA 1.226 57.657 56.400 0.051 0.000 0.936 286 E CB 0.266 29.994 29.700 0.046 0.000 0.926 286 E HN 0.881 nan 8.360 nan 0.000 0.459 287 G N 3.095 111.927 108.800 0.053 0.000 2.179 287 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 287 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 287 G C 0.285 175.223 174.900 0.063 0.000 0.977 287 G CA 0.557 45.689 45.100 0.053 0.000 0.641 287 G HN 0.867 nan 8.290 nan 0.000 0.533 288 S N -0.573 115.172 115.700 0.074 0.000 2.634 288 S HA 0.567 5.037 4.470 0.000 0.000 0.261 288 S C 0.543 175.205 174.600 0.104 0.000 1.271 288 S CA 0.107 58.363 58.200 0.094 0.000 0.985 288 S CB 1.199 64.463 63.200 0.107 0.000 0.968 288 S HN 0.705 nan 8.310 nan 0.000 0.568 289 R N 0.147 120.725 120.500 0.131 0.000 2.538 289 R HA 0.228 4.569 4.340 0.000 0.000 0.282 289 R C 1.352 177.741 176.300 0.148 0.000 1.009 289 R CA 0.536 56.722 56.100 0.142 0.000 1.063 289 R CB -0.083 30.332 30.300 0.193 0.000 0.945 289 R HN 0.831 nan 8.270 nan 0.000 0.414 290 A N 3.557 126.445 122.820 0.113 0.000 1.873 290 A HA -0.058 4.262 4.320 0.000 0.000 0.215 290 A C 1.002 178.658 177.584 0.121 0.000 1.186 290 A CA 2.024 54.119 52.037 0.097 0.000 0.616 290 A CB -0.376 18.664 19.000 0.067 0.000 0.823 290 A HN 0.873 nan 8.150 nan 0.000 0.442 291 D N -1.531 118.957 120.400 0.147 0.000 2.517 291 D HA 0.456 5.097 4.640 0.000 0.000 0.263 291 D C -0.442 176.010 176.300 0.254 0.000 1.233 291 D CA -0.425 53.692 54.000 0.194 0.000 0.849 291 D CB -0.553 40.318 40.800 0.118 0.000 1.261 291 D HN 0.574 nan 8.370 nan 0.000 0.516 292 H N 1.063 120.308 119.070 0.293 0.000 3.034 292 H HA 0.234 4.790 4.556 0.000 0.000 0.324 292 H C -1.473 173.939 175.328 0.142 0.000 1.015 292 H CA -0.495 55.662 56.048 0.182 0.000 1.429 292 H CB 1.651 31.485 29.762 0.120 0.000 1.429 292 H HN 0.173 nan 8.280 nan 0.000 0.585 293 P HA -0.191 nan 4.420 nan 0.000 0.218 293 P C 1.571 178.933 177.300 0.103 0.000 1.146 293 P CA 1.079 64.205 63.100 0.043 0.000 0.813 293 P CB 0.083 31.742 31.700 -0.068 0.000 0.778 294 I N -2.100 118.580 120.570 0.183 0.000 2.423 294 I HA -0.211 3.959 4.170 0.000 0.000 0.254 294 I C 1.426 177.425 176.117 -0.197 0.000 1.151 294 I CA 1.348 62.587 61.300 -0.101 0.000 1.421 294 I CB -0.168 37.619 38.000 -0.355 0.000 1.079 294 I HN 0.006 nan 8.210 nan 0.000 0.431 295 W N -0.020 121.331 121.300 0.084 0.000 2.467 295 W HA -0.098 4.562 4.660 0.000 0.000 0.275 295 W C 2.718 179.250 176.519 0.021 0.000 1.239 295 W CA 0.538 57.905 57.345 0.036 0.000 1.266 295 W CB -0.353 29.134 29.460 0.044 0.000 1.112 295 W HN -0.005 nan 8.180 nan 0.000 0.576 296 S N 0.021 115.851 115.700 0.217 0.000 2.355 296 S HA -0.098 4.373 4.470 0.000 0.000 0.222 296 S C 1.164 175.808 174.600 0.074 0.000 1.031 296 S CA 1.394 59.670 58.200 0.127 0.000 0.993 296 S CB -1.306 61.946 63.200 0.087 0.000 0.859 296 S HN 0.553 nan 8.310 nan 0.000 0.453 297 N N 0.000 118.722 118.700 0.037 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 297 N CB 0.000 38.490 38.487 0.005 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667