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 1vay_1_G 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 0.993 121.391 120.400 -0.005 0.000 2.237 12 K HA 0.779 5.099 4.320 -0.000 0.000 0.270 12 K C 0.206 176.802 176.600 -0.006 0.000 1.015 12 K CA -0.261 56.023 56.287 -0.006 0.000 0.949 12 K CB 0.693 33.190 32.500 -0.006 0.000 0.976 12 K HN 1.126 nan 8.250 nan 0.000 0.472 13 V N 1.960 121.870 119.914 -0.007 0.000 2.509 13 V HA 0.536 4.656 4.120 -0.000 0.000 0.284 13 V C -0.063 176.024 176.094 -0.011 0.000 1.047 13 V CA -0.713 61.583 62.300 -0.008 0.000 0.952 13 V CB 1.354 33.172 31.823 -0.007 0.000 0.988 13 V HN 0.628 nan 8.190 nan 0.000 0.469 14 V N 4.749 124.654 119.914 -0.014 0.000 2.962 14 V HA 0.445 4.564 4.120 -0.000 0.000 0.313 14 V C -0.344 175.732 176.094 -0.031 0.000 1.099 14 V CA -0.794 61.495 62.300 -0.020 0.000 0.971 14 V CB 2.364 34.177 31.823 -0.017 0.000 1.028 14 V HN 0.717 nan 8.190 nan 0.000 0.430 15 L N 2.776 123.971 121.223 -0.046 0.000 2.281 15 L HA 0.615 4.955 4.340 -0.000 0.000 0.285 15 L C 0.802 177.628 176.870 -0.073 0.000 1.074 15 L CA 0.281 55.070 54.840 -0.085 0.000 0.817 15 L CB 0.675 42.656 42.059 -0.129 0.000 1.168 15 L HN 0.888 nan 8.230 nan 0.000 0.434 16 G N 3.883 112.641 108.800 -0.069 0.000 2.714 16 G HA2 0.217 4.177 3.960 -0.000 0.000 0.197 16 G HA3 0.217 4.177 3.960 -0.000 0.000 0.197 16 G C -0.577 174.294 174.900 -0.049 0.000 1.449 16 G CA -0.533 44.540 45.100 -0.045 0.000 1.065 16 G HN 0.672 nan 8.290 nan 0.000 0.575 17 Q N 0.131 119.916 119.800 -0.026 0.000 2.386 17 Q HA 0.299 4.639 4.340 -0.000 0.000 0.282 17 Q C -0.419 175.569 176.000 -0.020 0.000 1.050 17 Q CA 0.666 56.463 55.803 -0.011 0.000 0.918 17 Q CB 0.468 29.204 28.738 -0.003 0.000 1.266 17 Q HN 0.676 nan 8.270 nan 0.000 0.423 18 N N -0.194 118.511 118.700 0.010 0.000 2.859 18 N HA 0.362 5.102 4.740 -0.000 0.000 0.250 18 N C -1.947 173.610 175.510 0.079 0.000 1.341 18 N CA -0.940 52.125 53.050 0.025 0.000 0.881 18 N CB 1.421 39.878 38.487 -0.050 0.000 1.516 18 N HN 0.577 nan 8.380 nan 0.000 0.503 19 Q N -0.814 119.022 119.800 0.060 0.000 2.527 19 Q HA 0.548 4.888 4.340 -0.000 0.000 0.280 19 Q C -1.871 174.135 176.000 0.011 0.000 0.977 19 Q CA -1.111 54.696 55.803 0.006 0.000 0.837 19 Q CB 1.986 30.671 28.738 -0.088 0.000 1.454 19 Q HN 0.805 nan 8.270 nan 0.000 0.387 20 Y N -1.416 118.708 120.300 -0.292 0.000 2.609 20 Y HA 0.903 5.453 4.550 -0.000 0.000 0.336 20 Y C -0.667 175.040 175.900 -0.320 0.000 1.129 20 Y CA -0.072 57.853 58.100 -0.293 0.000 1.040 20 Y CB 1.564 39.817 38.460 -0.345 0.000 1.310 20 Y HN 1.103 nan 8.280 nan 0.000 0.460 21 G N 1.646 110.175 108.800 -0.452 0.000 2.335 21 G HA2 0.407 4.367 3.960 -0.000 0.000 0.291 21 G HA3 0.407 4.367 3.960 -0.000 0.000 0.291 21 G C -2.213 172.532 174.900 -0.258 0.000 1.261 21 G CA -1.206 43.578 45.100 -0.527 0.000 0.871 21 G HN 0.631 nan 8.290 nan 0.000 0.491 22 K N 0.200 120.459 120.400 -0.235 0.000 2.235 22 K HA 0.796 5.116 4.320 -0.000 0.000 0.266 22 K C -0.052 176.473 176.600 -0.124 0.000 0.980 22 K CA 0.124 56.332 56.287 -0.132 0.000 0.849 22 K CB 1.288 33.733 32.500 -0.093 0.000 1.098 22 K HN 1.006 nan 8.250 nan 0.000 0.445 23 A N 3.403 126.170 122.820 -0.088 0.000 2.325 23 A HA 0.457 4.777 4.320 -0.000 0.000 0.333 23 A C -0.829 176.733 177.584 -0.036 0.000 1.155 23 A CA -0.429 51.564 52.037 -0.074 0.000 0.814 23 A CB 0.193 19.151 19.000 -0.070 0.000 1.206 23 A HN 0.937 nan 8.150 nan 0.000 0.482 24 E N -0.237 119.947 120.200 -0.026 0.000 2.230 24 E HA -0.133 4.217 4.350 -0.000 0.000 0.206 24 E C -0.811 175.803 176.600 0.023 0.000 1.309 24 E CA 0.396 56.801 56.400 0.007 0.000 0.697 24 E CB -1.430 28.282 29.700 0.020 0.000 1.146 24 E HN 0.386 nan 8.360 nan 0.000 0.363 25 V N 2.279 122.194 119.914 0.001 0.000 2.372 25 V HA 0.086 4.206 4.120 -0.000 0.000 0.261 25 V C 0.882 176.995 176.094 0.030 0.000 1.055 25 V CA -0.147 62.154 62.300 0.003 0.000 0.930 25 V CB 0.770 32.529 31.823 -0.107 0.000 1.031 25 V HN 0.207 nan 8.190 nan 0.000 0.479 26 R N 5.198 125.768 120.500 0.116 0.000 2.288 26 R HA 0.322 4.662 4.340 -0.000 0.000 0.330 26 R C -0.576 175.846 176.300 0.202 0.000 1.069 26 R CA -0.251 55.940 56.100 0.152 0.000 0.941 26 R CB 0.826 31.214 30.300 0.148 0.000 0.998 26 R HN 0.475 nan 8.270 nan 0.000 0.452 27 L N 4.024 125.333 121.223 0.143 0.000 2.346 27 L HA 0.503 4.843 4.340 -0.000 0.000 0.276 27 L C -1.146 175.800 176.870 0.127 0.000 1.006 27 L CA -0.738 54.203 54.840 0.168 0.000 0.817 27 L CB 2.207 44.268 42.059 0.003 0.000 1.272 27 L HN 0.200 nan 8.230 nan 0.000 0.421 28 V N 4.881 124.869 119.914 0.123 0.000 2.483 28 V HA 0.406 4.526 4.120 -0.000 0.000 0.297 28 V C -0.455 175.645 176.094 0.010 0.000 1.027 28 V CA -0.766 61.556 62.300 0.038 0.000 0.855 28 V CB 1.843 33.660 31.823 -0.009 0.000 0.995 28 V HN 0.736 nan 8.190 nan 0.000 0.424 29 K N 4.496 124.876 120.400 -0.034 0.000 2.293 29 K HA 0.627 4.947 4.320 -0.000 0.000 0.267 29 K C -1.173 175.335 176.600 -0.153 0.000 1.010 29 K CA -0.320 55.928 56.287 -0.066 0.000 0.875 29 K CB 1.523 33.978 32.500 -0.075 0.000 1.106 29 K HN 0.410 nan 8.250 nan 0.000 0.450 30 V N 4.236 124.066 119.914 -0.141 0.000 2.394 30 V HA 0.365 4.485 4.120 -0.000 0.000 0.282 30 V C -0.270 175.714 176.094 -0.183 0.000 1.031 30 V CA -0.676 61.520 62.300 -0.174 0.000 0.881 30 V CB 1.662 33.392 31.823 -0.155 0.000 0.982 30 V HN 0.823 nan 8.190 nan 0.000 0.451 31 T N 5.984 120.428 114.554 -0.184 0.000 2.753 31 T HA 0.396 4.746 4.350 -0.000 0.000 0.297 31 T C 0.426 175.003 174.700 -0.205 0.000 0.981 31 T CA -0.500 61.500 62.100 -0.167 0.000 0.956 31 T CB 0.150 68.937 68.868 -0.135 0.000 0.936 31 T HN 0.825 nan 8.240 nan 0.000 0.463 32 R N 1.630 121.969 120.500 -0.268 0.000 2.772 32 R HA 0.234 4.574 4.340 -0.000 0.000 0.358 32 R C 0.631 176.843 176.300 -0.146 0.000 1.143 32 R CA -0.584 55.288 56.100 -0.381 0.000 1.153 32 R CB -0.691 29.087 30.300 -0.870 0.000 1.329 32 R HN 0.412 nan 8.270 nan 0.000 0.615 33 N N -0.095 118.562 118.700 -0.071 0.000 2.331 33 N HA -0.127 4.613 4.740 -0.000 0.000 0.180 33 N C 0.405 175.921 175.510 0.009 0.000 1.019 33 N CA 1.335 54.367 53.050 -0.031 0.000 0.881 33 N CB 0.150 38.621 38.487 -0.027 0.000 0.972 33 N HN 0.456 nan 8.380 nan 0.000 0.435 34 T N -5.096 109.483 114.554 0.042 0.000 2.883 34 T HA 0.727 5.077 4.350 -0.000 0.000 0.284 34 T C 0.866 175.663 174.700 0.162 0.000 1.041 34 T CA -0.535 61.610 62.100 0.075 0.000 1.007 34 T CB 1.276 70.182 68.868 0.062 0.000 1.220 34 T HN 0.044 nan 8.240 nan 0.000 0.552 35 A N -0.178 122.724 122.820 0.137 0.000 2.209 35 A HA 0.199 4.519 4.320 -0.000 0.000 0.212 35 A C 1.502 179.186 177.584 0.167 0.000 1.158 35 A CA 0.527 52.654 52.037 0.150 0.000 0.742 35 A CB -0.624 18.414 19.000 0.063 0.000 0.790 35 A HN 0.608 nan 8.150 nan 0.000 0.472 36 R N 1.381 121.991 120.500 0.183 0.000 2.825 36 R HA 0.219 4.559 4.340 -0.000 0.000 0.261 36 R C -0.641 175.835 176.300 0.293 0.000 1.341 36 R CA -0.282 55.920 56.100 0.170 0.000 1.353 36 R CB -1.163 29.199 30.300 0.103 0.000 1.191 36 R HN 0.634 nan 8.270 nan 0.000 0.590 37 H N 1.542 120.715 119.070 0.172 0.000 2.871 37 H HA 0.090 4.646 4.556 -0.000 0.000 0.355 37 H C -0.095 175.383 175.328 0.249 0.000 1.092 37 H CA -0.102 56.066 56.048 0.200 0.000 1.420 37 H CB 1.009 30.936 29.762 0.275 0.000 1.400 37 H HN 0.379 nan 8.280 nan 0.000 0.604 38 E N 2.256 122.567 120.200 0.185 0.000 2.227 38 E HA 0.343 4.693 4.350 -0.000 0.000 0.268 38 E C -0.469 176.030 176.600 -0.169 0.000 0.907 38 E CA -0.809 55.614 56.400 0.038 0.000 0.786 38 E CB 2.606 32.294 29.700 -0.020 0.000 1.191 38 E HN 0.338 nan 8.360 nan 0.000 0.411 39 I N 2.016 122.384 120.570 -0.338 0.000 2.436 39 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 39 I C -0.280 175.671 176.117 -0.276 0.000 1.010 39 I CA -0.541 60.470 61.300 -0.480 0.000 1.098 39 I CB 1.560 38.948 38.000 -1.020 0.000 1.266 39 I HN 0.334 nan 8.210 nan 0.000 0.434 40 Q N 3.842 123.511 119.800 -0.218 0.000 2.330 40 Q HA 0.420 4.760 4.340 -0.000 0.000 0.269 40 Q C -1.249 174.732 176.000 -0.032 0.000 1.022 40 Q CA -0.675 55.063 55.803 -0.108 0.000 0.796 40 Q CB 2.820 31.451 28.738 -0.178 0.000 1.271 40 Q HN 0.377 nan 8.270 nan 0.000 0.450 41 D N 3.579 124.017 120.400 0.063 0.000 2.505 41 D HA 0.465 5.105 4.640 -0.000 0.000 0.250 41 D C -1.454 174.914 176.300 0.113 0.000 1.164 41 D CA -0.241 53.868 54.000 0.182 0.000 0.870 41 D CB 0.805 41.893 40.800 0.480 0.000 1.160 41 D HN 0.432 nan 8.370 nan 0.000 0.549 42 L N 2.732 123.990 121.223 0.059 0.000 2.333 42 L HA 0.551 4.891 4.340 -0.000 0.000 0.263 42 L C 0.128 177.013 176.870 0.026 0.000 1.014 42 L CA -1.003 53.784 54.840 -0.090 0.000 0.820 42 L CB 2.320 44.280 42.059 -0.164 0.000 1.352 42 L HN 0.289 nan 8.230 nan 0.000 0.421 43 N N 0.740 119.403 118.700 -0.061 0.000 2.626 43 N HA 0.448 5.188 4.740 -0.000 0.000 0.249 43 N C -1.589 173.900 175.510 -0.036 0.000 1.021 43 N CA -0.335 52.745 53.050 0.050 0.000 0.886 43 N CB 1.466 40.044 38.487 0.153 0.000 1.149 43 N HN 0.246 nan 8.380 nan 0.000 0.517 44 V N 2.182 122.082 119.914 -0.023 0.000 2.532 44 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 44 V C 0.252 176.328 176.094 -0.031 0.000 1.041 44 V CA -0.230 62.057 62.300 -0.021 0.000 0.926 44 V CB 1.623 33.455 31.823 0.014 0.000 0.992 44 V HN 0.527 nan 8.190 nan 0.000 0.457 45 T N 2.945 117.478 114.554 -0.036 0.000 2.881 45 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 45 T C -0.501 174.132 174.700 -0.113 0.000 1.000 45 T CA -0.448 61.602 62.100 -0.083 0.000 0.978 45 T CB 1.514 70.320 68.868 -0.103 0.000 0.997 45 T HN 0.751 nan 8.240 nan 0.000 0.443 46 S N 3.649 119.234 115.700 -0.191 0.000 2.605 46 S HA 0.554 5.024 4.470 -0.000 0.000 0.308 46 S C -1.162 173.079 174.600 -0.598 0.000 1.113 46 S CA -0.649 57.330 58.200 -0.368 0.000 1.049 46 S CB 0.839 64.024 63.200 -0.024 0.000 1.001 46 S HN 0.655 nan 8.310 nan 0.000 0.480 47 Q N 3.375 122.651 119.800 -0.873 0.000 2.375 47 Q HA 0.589 4.929 4.340 -0.000 0.000 0.271 47 Q C -1.105 174.378 176.000 -0.861 0.000 1.074 47 Q CA -0.839 54.506 55.803 -0.764 0.000 0.808 47 Q CB 2.340 30.759 28.738 -0.532 0.000 1.327 47 Q HN 0.652 nan 8.270 nan 0.000 0.441 48 L N 1.504 122.277 121.223 -0.751 0.000 2.334 48 L HA 0.662 5.002 4.340 -0.000 0.000 0.272 48 L C -0.238 176.603 176.870 -0.048 0.000 1.020 48 L CA -0.808 53.792 54.840 -0.401 0.000 0.812 48 L CB 1.448 43.319 42.059 -0.313 0.000 1.264 48 L HN 0.431 nan 8.230 nan 0.000 0.439 49 R N 0.446 121.064 120.500 0.197 0.000 2.686 49 R HA 0.816 5.156 4.340 -0.000 0.000 0.283 49 R C -0.330 176.216 176.300 0.410 0.000 0.978 49 R CA -0.487 55.818 56.100 0.342 0.000 0.897 49 R CB 2.329 32.702 30.300 0.121 0.000 1.192 49 R HN 0.880 nan 8.270 nan 0.000 0.457 50 G N 0.953 109.955 108.800 0.336 0.000 2.491 50 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.183 50 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.183 50 G C -1.768 172.990 174.900 -0.236 0.000 1.221 50 G CA -0.689 44.404 45.100 -0.012 0.000 0.996 50 G HN 0.510 nan 8.290 nan 0.000 0.474 51 D N 0.424 120.571 120.400 -0.421 0.000 2.441 51 D HA 0.598 5.238 4.640 -0.000 0.000 0.221 51 D C -0.275 175.738 176.300 -0.478 0.000 1.156 51 D CA -0.448 53.389 54.000 -0.271 0.000 0.896 51 D CB -0.218 40.567 40.800 -0.024 0.000 1.028 51 D HN 0.211 nan 8.370 nan 0.000 0.509 52 F N 2.024 122.069 119.950 0.159 0.000 2.814 52 F HA 0.203 4.730 4.527 -0.000 0.000 0.326 52 F C 1.729 177.599 175.800 0.117 0.000 1.159 52 F CA -0.586 57.490 58.000 0.127 0.000 1.234 52 F CB 0.543 39.649 39.000 0.178 0.000 1.016 52 F HN 0.260 nan 8.300 nan 0.000 0.510 53 E N 1.981 122.250 120.200 0.114 0.000 2.049 53 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 53 E C 2.314 178.944 176.600 0.050 0.000 1.007 53 E CA 1.998 58.430 56.400 0.054 0.000 0.809 53 E CB -0.115 29.583 29.700 -0.004 0.000 0.749 53 E HN 0.322 nan 8.360 nan 0.000 0.450 54 A N 0.523 123.322 122.820 -0.035 0.000 1.972 54 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 54 A C 2.404 179.948 177.584 -0.067 0.000 1.169 54 A CA 1.983 53.969 52.037 -0.085 0.000 0.635 54 A CB -0.924 17.958 19.000 -0.197 0.000 0.810 54 A HN 0.405 nan 8.150 nan 0.000 0.446 55 A N -0.735 122.062 122.820 -0.040 0.000 1.902 55 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 55 A C 1.965 179.468 177.584 -0.134 0.000 1.181 55 A CA 1.926 53.896 52.037 -0.111 0.000 0.623 55 A CB -0.728 18.185 19.000 -0.145 0.000 0.818 55 A HN 0.659 nan 8.150 nan 0.000 0.443 56 H N -0.540 118.490 119.070 -0.066 0.000 2.317 56 H HA -0.028 4.528 4.556 -0.000 0.000 0.304 56 H C 2.604 177.901 175.328 -0.052 0.000 1.067 56 H CA 2.102 58.115 56.048 -0.058 0.000 1.352 56 H CB -0.376 29.366 29.762 -0.032 0.000 1.398 56 H HN 0.617 nan 8.280 nan 0.000 0.510 57 T N -2.555 112.054 114.554 0.091 0.000 3.023 57 T HA 0.191 4.541 4.350 -0.000 0.000 0.266 57 T C 1.730 176.423 174.700 -0.011 0.000 1.093 57 T CA 0.805 62.921 62.100 0.026 0.000 1.129 57 T CB 0.070 68.945 68.868 0.011 0.000 0.899 57 T HN 0.328 nan 8.240 nan 0.000 0.491 58 A N -0.224 122.577 122.820 -0.031 0.000 2.548 58 A HA 0.703 5.023 4.320 -0.000 0.000 0.236 58 A C 1.749 179.293 177.584 -0.067 0.000 1.246 58 A CA 0.475 52.481 52.037 -0.051 0.000 0.993 58 A CB -0.153 18.810 19.000 -0.061 0.000 1.209 58 A HN 1.296 nan 8.150 nan 0.000 0.570 59 G N 0.481 109.231 108.800 -0.083 0.000 2.143 59 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 59 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 59 G C -0.164 174.671 174.900 -0.107 0.000 0.991 59 G CA 0.424 45.465 45.100 -0.099 0.000 0.689 59 G HN 0.685 nan 8.290 nan 0.000 0.522 60 D N 0.343 120.671 120.400 -0.121 0.000 2.380 60 D HA 0.309 4.949 4.640 -0.000 0.000 0.230 60 D C 1.071 177.269 176.300 -0.170 0.000 1.154 60 D CA -0.723 53.193 54.000 -0.140 0.000 0.859 60 D CB 0.018 40.722 40.800 -0.160 0.000 1.045 60 D HN 0.103 nan 8.370 nan 0.000 0.495 61 N N 3.020 121.633 118.700 -0.145 0.000 2.313 61 N HA 0.041 4.781 4.740 -0.000 0.000 0.207 61 N C 1.303 176.733 175.510 -0.133 0.000 1.141 61 N CA 0.082 53.046 53.050 -0.143 0.000 0.830 61 N CB 0.645 39.063 38.487 -0.116 0.000 1.008 61 N HN 0.506 nan 8.380 nan 0.000 0.481 62 A N 0.412 123.124 122.820 -0.179 0.000 1.986 62 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 62 A C 1.488 178.937 177.584 -0.225 0.000 1.171 62 A CA 1.439 53.373 52.037 -0.171 0.000 0.640 62 A CB -0.444 18.434 19.000 -0.204 0.000 0.811 62 A HN 0.258 nan 8.150 nan 0.000 0.451 63 H N -1.343 117.403 119.070 -0.539 0.000 2.563 63 H HA 0.209 4.765 4.556 -0.000 0.000 0.264 63 H C 0.239 175.523 175.328 -0.072 0.000 0.957 63 H CA -0.026 55.489 56.048 -0.889 0.000 1.173 63 H CB -0.194 28.985 29.762 -0.972 0.000 1.420 63 H HN 0.171 nan 8.280 nan 0.000 0.551 64 V N 2.588 122.546 119.914 0.074 0.000 2.302 64 V HA 0.009 4.129 4.120 -0.000 0.000 0.244 64 V C 0.366 176.544 176.094 0.141 0.000 1.160 64 V CA -0.365 61.963 62.300 0.047 0.000 1.127 64 V CB -0.199 31.500 31.823 -0.206 0.000 1.253 64 V HN -0.031 nan 8.190 nan 0.000 0.496 65 V N 5.267 125.338 119.914 0.262 0.000 2.425 65 V HA 0.183 4.303 4.120 -0.000 0.000 0.276 65 V C 1.249 177.437 176.094 0.156 0.000 1.017 65 V CA 0.042 62.402 62.300 0.101 0.000 1.062 65 V CB 0.296 32.043 31.823 -0.127 0.000 0.997 65 V HN 0.932 nan 8.190 nan 0.000 0.476 66 A N 4.742 127.630 122.820 0.112 0.000 2.587 66 A HA 0.143 4.463 4.320 -0.000 0.000 0.235 66 A C 1.780 179.402 177.584 0.063 0.000 1.044 66 A CA 0.600 52.694 52.037 0.094 0.000 0.754 66 A CB 0.017 19.055 19.000 0.064 0.000 0.968 66 A HN 1.162 nan 8.150 nan 0.000 0.509 67 T N -0.146 114.441 114.554 0.056 0.000 2.759 67 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 67 T C 1.264 175.958 174.700 -0.010 0.000 1.042 67 T CA 2.040 64.125 62.100 -0.026 0.000 1.140 67 T CB -0.463 68.395 68.868 -0.016 0.000 0.864 67 T HN 0.739 nan 8.240 nan 0.000 0.455 68 D N 0.962 121.376 120.400 0.024 0.000 2.144 68 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 68 D C 2.159 178.497 176.300 0.063 0.000 0.984 68 D CA 1.500 55.526 54.000 0.043 0.000 0.834 68 D CB -0.386 40.440 40.800 0.044 0.000 0.955 68 D HN 0.429 nan 8.370 nan 0.000 0.465 69 T N -0.360 114.238 114.554 0.073 0.000 2.812 69 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 69 T C 1.866 176.651 174.700 0.141 0.000 1.042 69 T CA 0.945 63.115 62.100 0.116 0.000 1.140 69 T CB -0.205 68.753 68.868 0.151 0.000 0.870 69 T HN 0.259 nan 8.240 nan 0.000 0.445 70 Q N 0.710 120.558 119.800 0.079 0.000 2.084 70 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 70 Q C 2.387 178.422 176.000 0.058 0.000 0.978 70 Q CA 1.238 57.083 55.803 0.069 0.000 0.844 70 Q CB -0.153 28.426 28.738 -0.264 0.000 0.898 70 Q HN 0.430 nan 8.270 nan 0.000 0.426 71 K N 0.684 121.094 120.400 0.017 0.000 2.026 71 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 71 K C 1.618 178.252 176.600 0.056 0.000 1.048 71 K CA 1.424 57.717 56.287 0.011 0.000 0.929 71 K CB 0.040 32.579 32.500 0.066 0.000 0.713 71 K HN 0.129 nan 8.250 nan 0.000 0.439 72 N N 0.409 119.175 118.700 0.110 0.000 2.104 72 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 72 N C 1.661 177.191 175.510 0.033 0.000 1.024 72 N CA 1.872 55.005 53.050 0.139 0.000 0.853 72 N CB -0.748 37.800 38.487 0.102 0.000 1.008 72 N HN 0.276 nan 8.380 nan 0.000 0.424 73 T N 0.759 115.263 114.554 -0.083 0.000 2.788 73 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 73 T C 2.165 176.559 174.700 -0.509 0.000 1.044 73 T CA 0.720 62.565 62.100 -0.424 0.000 1.139 73 T CB -0.340 68.215 68.868 -0.522 0.000 0.867 73 T HN -0.016 nan 8.240 nan 0.000 0.454 74 V N 0.368 120.120 119.914 -0.271 0.000 2.287 74 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 74 V C 2.161 178.233 176.094 -0.037 0.000 1.053 74 V CA 1.631 63.806 62.300 -0.208 0.000 1.027 74 V CB -0.742 30.925 31.823 -0.261 0.000 0.646 74 V HN 0.469 nan 8.190 nan 0.000 0.447 75 Y N 0.442 120.787 120.300 0.076 0.000 2.242 75 Y HA -0.043 4.507 4.550 -0.000 0.000 0.291 75 Y C 2.486 178.456 175.900 0.116 0.000 1.137 75 Y CA 0.977 59.139 58.100 0.102 0.000 1.181 75 Y CB -1.040 37.455 38.460 0.058 0.000 0.989 75 Y HN 0.182 nan 8.280 nan 0.000 0.527 76 A N -0.343 122.600 122.820 0.205 0.000 1.902 76 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 76 A C 2.163 179.946 177.584 0.331 0.000 1.181 76 A CA 1.300 53.450 52.037 0.189 0.000 0.623 76 A CB -1.271 17.782 19.000 0.088 0.000 0.818 76 A HN 0.512 nan 8.150 nan 0.000 0.443 77 F N -0.231 119.748 119.950 0.047 0.000 2.259 77 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 77 F C 2.795 178.770 175.800 0.291 0.000 1.088 77 F CA 0.241 58.276 58.000 0.057 0.000 1.358 77 F CB -0.035 38.876 39.000 -0.148 0.000 1.040 77 F HN 0.327 nan 8.300 nan 0.000 0.505 78 A N 0.464 123.630 122.820 0.576 0.000 2.070 78 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 78 A C 1.968 179.748 177.584 0.328 0.000 1.159 78 A CA 1.555 53.880 52.037 0.481 0.000 0.656 78 A CB -0.651 18.534 19.000 0.308 0.000 0.800 78 A HN 0.269 nan 8.150 nan 0.000 0.453 79 R N 0.755 121.410 120.500 0.258 0.000 2.120 79 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 79 R C 0.932 177.301 176.300 0.116 0.000 1.123 79 R CA 1.952 58.145 56.100 0.154 0.000 0.975 79 R CB -0.495 29.883 30.300 0.130 0.000 0.866 79 R HN 0.477 nan 8.270 nan 0.000 0.446 80 D N -0.144 120.341 120.400 0.142 0.000 2.347 80 D HA 0.109 4.749 4.640 -0.000 0.000 0.215 80 D C 0.645 176.997 176.300 0.086 0.000 0.976 80 D CA 1.230 55.277 54.000 0.079 0.000 0.884 80 D CB 0.005 40.824 40.800 0.032 0.000 0.915 80 D HN 0.449 nan 8.370 nan 0.000 0.526 81 G N 1.160 110.053 108.800 0.154 0.000 2.814 81 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.677 81 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.677 81 G C -0.622 174.398 174.900 0.200 0.000 1.429 81 G CA -0.417 44.703 45.100 0.033 0.000 0.868 81 G HN 0.230 nan 8.290 nan 0.000 0.553 82 F N -2.930 117.014 119.950 -0.009 0.000 2.650 82 F HA 0.814 5.341 4.527 -0.000 0.000 0.310 82 F C 0.684 176.481 175.800 -0.005 0.000 1.112 82 F CA -0.466 57.550 58.000 0.027 0.000 0.986 82 F CB 0.835 39.903 39.000 0.113 0.000 1.285 82 F HN 1.229 nan 8.300 nan 0.000 0.440 83 A N 0.945 123.819 122.820 0.090 0.000 1.968 83 A HA 0.371 4.691 4.320 -0.000 0.000 0.217 83 A C 0.883 178.523 177.584 0.094 0.000 1.169 83 A CA 1.728 53.787 52.037 0.036 0.000 0.638 83 A CB -0.666 18.376 19.000 0.070 0.000 0.812 83 A HN 1.189 nan 8.150 nan 0.000 0.446 84 T N -6.626 108.061 114.554 0.223 0.000 2.843 84 T HA 0.412 4.762 4.350 -0.000 0.000 0.302 84 T C 0.560 175.407 174.700 0.245 0.000 1.232 84 T CA 0.252 62.476 62.100 0.206 0.000 1.009 84 T CB 1.031 70.007 68.868 0.180 0.000 1.254 84 T HN -0.090 nan 8.240 nan 0.000 0.504 85 T N 0.923 115.539 114.554 0.102 0.000 2.746 85 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 85 T C 1.615 176.260 174.700 -0.091 0.000 1.039 85 T CA 2.031 64.126 62.100 -0.008 0.000 1.142 85 T CB -0.402 68.406 68.868 -0.100 0.000 0.866 85 T HN 0.770 nan 8.240 nan 0.000 0.444 86 E N 0.947 120.993 120.200 -0.256 0.000 2.077 86 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 86 E C 2.202 178.609 176.600 -0.321 0.000 0.989 86 E CA 0.998 57.089 56.400 -0.514 0.000 0.800 86 E CB -0.162 28.649 29.700 -1.482 0.000 0.746 86 E HN 0.608 nan 8.360 nan 0.000 0.452 87 E N -0.205 119.909 120.200 -0.144 0.000 2.110 87 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 87 E C 1.798 178.408 176.600 0.016 0.000 0.988 87 E CA 0.849 57.254 56.400 0.008 0.000 0.804 87 E CB -0.161 29.620 29.700 0.135 0.000 0.745 87 E HN 0.277 nan 8.360 nan 0.000 0.458 88 F N 1.405 121.261 119.950 -0.158 0.000 2.113 88 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 88 F C 2.000 177.642 175.800 -0.264 0.000 1.103 88 F CA 1.252 59.070 58.000 -0.304 0.000 1.248 88 F CB -0.212 38.343 39.000 -0.741 0.000 0.999 88 F HN -0.003 nan 8.300 nan 0.000 0.475 89 L N -0.530 120.579 121.223 -0.191 0.000 2.046 89 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 89 L C 2.497 179.152 176.870 -0.358 0.000 1.077 89 L CA 1.094 55.777 54.840 -0.262 0.000 0.747 89 L CB -0.835 41.159 42.059 -0.109 0.000 0.896 89 L HN 0.202 nan 8.230 nan 0.000 0.432 90 L N -0.448 120.618 121.223 -0.262 0.000 2.046 90 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 90 L C 2.898 179.588 176.870 -0.300 0.000 1.077 90 L CA 1.261 55.955 54.840 -0.244 0.000 0.747 90 L CB -0.471 41.508 42.059 -0.133 0.000 0.896 90 L HN 0.257 nan 8.230 nan 0.000 0.432 91 R N 0.388 120.712 120.500 -0.293 0.000 2.081 91 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 91 R C 2.334 178.458 176.300 -0.293 0.000 1.131 91 R CA 1.363 57.284 56.100 -0.300 0.000 0.960 91 R CB -0.217 29.880 30.300 -0.337 0.000 0.856 91 R HN 0.312 nan 8.270 nan 0.000 0.436 92 L N -0.314 120.659 121.223 -0.417 0.000 2.017 92 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 92 L C 2.607 179.058 176.870 -0.697 0.000 1.073 92 L CA 1.536 56.106 54.840 -0.450 0.000 0.745 92 L CB -0.808 40.903 42.059 -0.580 0.000 0.894 92 L HN 0.452 nan 8.230 nan 0.000 0.432 93 G N 0.024 108.090 108.800 -1.223 0.000 2.446 93 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 93 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 93 G C 1.660 176.179 174.900 -0.635 0.000 1.168 93 G CA 0.674 44.753 45.100 -1.702 0.000 0.771 93 G HN 0.315 nan 8.290 nan 0.000 0.551 94 K N -0.448 119.723 120.400 -0.381 0.000 2.097 94 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 94 K C 2.199 178.700 176.600 -0.164 0.000 1.049 94 K CA 1.245 57.411 56.287 -0.201 0.000 0.933 94 K CB -0.277 32.122 32.500 -0.168 0.000 0.717 94 K HN 0.520 nan 8.250 nan 0.000 0.442 95 H N 0.330 119.236 119.070 -0.274 0.000 2.290 95 H HA -0.143 4.413 4.556 -0.000 0.000 0.298 95 H C 1.642 176.795 175.328 -0.291 0.000 1.087 95 H CA 1.977 57.847 56.048 -0.298 0.000 1.291 95 H CB -0.183 29.389 29.762 -0.316 0.000 1.369 95 H HN 0.079 nan 8.280 nan 0.000 0.492 96 F N 0.383 120.281 119.950 -0.086 0.000 2.206 96 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 96 F C 2.945 178.796 175.800 0.087 0.000 1.090 96 F CA 1.627 59.677 58.000 0.084 0.000 1.323 96 F CB -0.987 38.233 39.000 0.368 0.000 1.028 96 F HN 0.419 nan 8.300 nan 0.000 0.492 97 T N -2.158 112.520 114.554 0.205 0.000 2.737 97 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 97 T C 1.682 176.354 174.700 -0.046 0.000 1.038 97 T CA 1.489 63.661 62.100 0.120 0.000 1.144 97 T CB -0.535 68.407 68.868 0.123 0.000 0.866 97 T HN 0.315 nan 8.240 nan 0.000 0.434 98 E N 1.012 121.133 120.200 -0.131 0.000 2.216 98 E HA 0.140 4.490 4.350 -0.000 0.000 0.192 98 E C 2.400 178.796 176.600 -0.339 0.000 0.988 98 E CA 0.490 56.773 56.400 -0.196 0.000 0.834 98 E CB -0.344 29.251 29.700 -0.174 0.000 0.772 98 E HN 0.683 nan 8.360 nan 0.000 0.479 99 G N 0.295 108.785 108.800 -0.517 0.000 2.572 99 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 99 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 99 G C 0.094 174.201 174.900 -1.322 0.000 1.133 99 G CA 0.204 44.736 45.100 -0.947 0.000 0.791 99 G HN 0.019 nan 8.290 nan 0.000 0.538 100 F N 0.136 119.826 119.950 -0.433 0.000 2.562 100 F HA 0.345 4.872 4.527 -0.000 0.000 0.319 100 F C 0.331 175.685 175.800 -0.743 0.000 1.154 100 F CA -1.457 56.069 58.000 -0.789 0.000 0.931 100 F CB 1.750 40.128 39.000 -1.037 0.000 1.198 100 F HN -0.124 nan 8.300 nan 0.000 0.444 101 D N 1.797 121.871 120.400 -0.543 0.000 2.123 101 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 101 D C 1.778 177.971 176.300 -0.178 0.000 0.992 101 D CA 1.977 55.821 54.000 -0.260 0.000 0.833 101 D CB -0.122 40.620 40.800 -0.096 0.000 0.954 101 D HN 0.784 nan 8.370 nan 0.000 0.455 102 W N 1.157 122.381 121.300 -0.127 0.000 2.905 102 W HA 0.229 4.889 4.660 -0.000 0.000 0.251 102 W C 0.286 176.683 176.519 -0.204 0.000 1.305 102 W CA -0.305 56.882 57.345 -0.263 0.000 1.465 102 W CB -0.498 28.559 29.460 -0.671 0.000 1.122 102 W HN -0.352 nan 8.180 nan 0.000 0.659 103 V N 3.351 123.119 119.914 -0.243 0.000 2.368 103 V HA 0.127 4.247 4.120 -0.000 0.000 0.266 103 V C 1.234 177.354 176.094 0.043 0.000 1.045 103 V CA 0.565 62.876 62.300 0.018 0.000 0.899 103 V CB 0.780 32.680 31.823 0.128 0.000 1.006 103 V HN 0.320 nan 8.190 nan 0.000 0.470 104 T N 0.887 115.489 114.554 0.079 0.000 3.060 104 T HA 0.503 4.853 4.350 -0.000 0.000 0.249 104 T C 0.751 175.520 174.700 0.116 0.000 1.079 104 T CA 0.470 62.613 62.100 0.072 0.000 1.013 104 T CB 0.616 69.516 68.868 0.052 0.000 0.975 104 T HN 0.932 nan 8.240 nan 0.000 0.518 105 G N -1.037 107.867 108.800 0.172 0.000 2.435 105 G HA2 0.602 4.562 3.960 -0.000 0.000 0.296 105 G HA3 0.602 4.562 3.960 -0.000 0.000 0.296 105 G C -0.611 174.414 174.900 0.208 0.000 1.240 105 G CA -0.115 45.114 45.100 0.216 0.000 0.872 105 G HN 0.938 nan 8.290 nan 0.000 0.480 106 G N -1.319 107.513 108.800 0.052 0.000 2.327 106 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 106 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 106 G C -1.779 172.738 174.900 -0.638 0.000 1.290 106 G CA -0.102 44.709 45.100 -0.483 0.000 0.857 106 G HN 0.856 nan 8.290 nan 0.000 0.520 107 R N -0.128 119.731 120.500 -1.070 0.000 2.510 107 R HA 0.461 4.801 4.340 -0.000 0.000 0.294 107 R C -1.634 174.185 176.300 -0.802 0.000 1.056 107 R CA -0.779 54.954 56.100 -0.613 0.000 0.918 107 R CB 1.111 31.199 30.300 -0.353 0.000 1.187 107 R HN 0.543 nan 8.270 nan 0.000 0.437 108 W N 3.572 124.811 121.300 -0.102 0.000 2.587 108 W HA 0.686 5.346 4.660 -0.000 0.000 0.324 108 W C -0.555 175.890 176.519 -0.123 0.000 1.040 108 W CA -0.798 56.479 57.345 -0.114 0.000 1.222 108 W CB 2.217 31.617 29.460 -0.101 0.000 1.381 108 W HN 0.625 nan 8.180 nan 0.000 0.483 109 A N 1.927 124.765 122.820 0.029 0.000 2.527 109 A HA 1.021 5.341 4.320 -0.000 0.000 0.293 109 A C -1.427 176.129 177.584 -0.047 0.000 1.117 109 A CA -0.628 51.388 52.037 -0.036 0.000 0.723 109 A CB 1.906 20.856 19.000 -0.082 0.000 1.313 109 A HN 0.793 nan 8.150 nan 0.000 0.411 110 A N 0.123 122.887 122.820 -0.094 0.000 2.604 110 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 110 A C -1.327 176.128 177.584 -0.214 0.000 1.067 110 A CA -0.441 51.516 52.037 -0.133 0.000 0.683 110 A CB 1.171 20.100 19.000 -0.119 0.000 1.281 110 A HN 0.778 nan 8.150 nan 0.000 0.407 111 Q N 0.629 120.240 119.800 -0.314 0.000 2.312 111 Q HA 0.526 4.866 4.340 -0.000 0.000 0.263 111 Q C -0.819 174.693 176.000 -0.814 0.000 0.995 111 Q CA -0.459 55.032 55.803 -0.519 0.000 0.853 111 Q CB 2.391 30.811 28.738 -0.529 0.000 1.300 111 Q HN 0.711 nan 8.270 nan 0.000 0.448 112 Q N 2.953 122.258 119.800 -0.824 0.000 2.322 112 Q HA 0.438 4.778 4.340 -0.000 0.000 0.265 112 Q C -1.574 173.798 176.000 -1.046 0.000 0.985 112 Q CA -0.448 54.859 55.803 -0.826 0.000 0.849 112 Q CB 0.922 29.284 28.738 -0.627 0.000 1.274 112 Q HN 0.515 nan 8.270 nan 0.000 0.449 113 F N 3.183 122.895 119.950 -0.398 0.000 2.443 113 F HA 0.462 4.989 4.527 -0.000 0.000 0.335 113 F C -0.391 175.174 175.800 -0.391 0.000 1.104 113 F CA -0.842 56.930 58.000 -0.379 0.000 1.013 113 F CB 0.982 39.887 39.000 -0.158 0.000 1.136 113 F HN 0.451 nan 8.300 nan 0.000 0.470 114 F N 0.952 120.958 119.950 0.093 0.000 2.379 114 F HA 0.457 4.984 4.527 0.000 0.000 0.332 114 F C -0.687 175.061 175.800 -0.087 0.000 1.096 114 F CA -0.735 57.308 58.000 0.072 0.000 1.105 114 F CB 1.031 40.065 39.000 0.056 0.000 1.189 114 F HN 0.359 nan 8.300 nan 0.000 0.515 115 W N 1.213 122.668 121.300 0.259 0.000 3.032 115 W HA 0.427 5.087 4.660 -0.000 0.000 0.335 115 W C -1.226 175.429 176.519 0.226 0.000 1.154 115 W CA -0.627 56.826 57.345 0.181 0.000 1.204 115 W CB 1.444 30.925 29.460 0.035 0.000 1.416 115 W HN 0.269 nan 8.180 nan 0.000 0.521 116 D N 1.478 122.158 120.400 0.466 0.000 2.457 116 D HA 0.385 5.025 4.640 -0.000 0.000 0.240 116 D C -0.144 176.406 176.300 0.417 0.000 1.041 116 D CA -0.906 53.307 54.000 0.356 0.000 0.861 116 D CB 1.752 42.674 40.800 0.203 0.000 1.394 116 D HN 0.135 nan 8.370 nan 0.000 0.473 117 R N 0.725 121.409 120.500 0.307 0.000 2.641 117 R HA 0.343 4.683 4.340 -0.000 0.000 0.269 117 R C 0.217 176.543 176.300 0.044 0.000 1.074 117 R CA -0.264 55.894 56.100 0.096 0.000 1.133 117 R CB 0.861 31.166 30.300 0.009 0.000 1.029 117 R HN 0.341 nan 8.270 nan 0.000 0.488 118 I N 3.293 123.834 120.570 -0.048 0.000 2.322 118 I HA 0.003 4.173 4.170 -0.000 0.000 0.292 118 I C -0.089 176.027 176.117 -0.002 0.000 1.060 118 I CA -0.089 61.203 61.300 -0.013 0.000 1.309 118 I CB 0.482 38.449 38.000 -0.055 0.000 1.415 118 I HN 0.720 nan 8.210 nan 0.000 0.492 119 N N 4.305 123.012 118.700 0.011 0.000 2.727 119 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 119 N C 0.220 175.723 175.510 -0.010 0.000 1.048 119 N CA 1.080 54.133 53.050 0.004 0.000 0.714 119 N CB -1.010 37.480 38.487 0.004 0.000 0.959 119 N HN 0.798 nan 8.380 nan 0.000 0.544 120 D N -2.036 118.359 120.400 -0.008 0.000 2.983 120 D HA -0.290 4.350 4.640 -0.000 0.000 0.225 120 D C -0.213 176.045 176.300 -0.069 0.000 1.174 120 D CA 1.126 55.112 54.000 -0.024 0.000 0.831 120 D CB -0.846 39.941 40.800 -0.022 0.000 1.104 120 D HN 0.666 nan 8.370 nan 0.000 0.421 121 H N 0.365 119.315 119.070 -0.200 0.000 2.871 121 H HA 0.024 4.580 4.556 -0.000 0.000 0.355 121 H C 0.957 176.063 175.328 -0.369 0.000 1.092 121 H CA 0.890 56.760 56.048 -0.298 0.000 1.420 121 H CB 0.922 30.463 29.762 -0.367 0.000 1.400 121 H HN 0.078 nan 8.280 nan 0.000 0.604 122 D N 1.124 121.364 120.400 -0.266 0.000 2.219 122 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 122 D C 1.105 177.351 176.300 -0.090 0.000 0.970 122 D CA 1.398 55.315 54.000 -0.138 0.000 0.851 122 D CB 0.097 40.820 40.800 -0.129 0.000 0.943 122 D HN 0.749 nan 8.370 nan 0.000 0.488 123 H N -2.623 116.414 119.070 -0.056 0.000 3.043 123 H HA 0.661 5.217 4.556 -0.000 0.000 0.244 123 H C -0.777 174.309 175.328 -0.404 0.000 1.199 123 H CA -0.457 55.446 56.048 -0.242 0.000 0.956 123 H CB -0.159 29.392 29.762 -0.352 0.000 2.305 123 H HN -0.060 nan 8.280 nan 0.000 0.665 124 A N 1.228 123.501 122.820 -0.912 0.000 2.356 124 A HA 0.653 4.973 4.320 -0.000 0.000 0.310 124 A C -1.639 175.468 177.584 -0.796 0.000 1.075 124 A CA -0.480 51.135 52.037 -0.703 0.000 0.746 124 A CB 1.376 19.838 19.000 -0.897 0.000 1.221 124 A HN 0.193 nan 8.150 nan 0.000 0.443 125 F N 0.483 120.441 119.950 0.013 0.000 2.650 125 F HA 0.772 5.299 4.527 -0.000 0.000 0.320 125 F C 0.561 176.572 175.800 0.352 0.000 1.091 125 F CA -0.562 57.550 58.000 0.186 0.000 0.962 125 F CB 2.259 41.399 39.000 0.233 0.000 1.363 125 F HN 0.606 nan 8.300 nan 0.000 0.482 126 S N 0.523 116.592 115.700 0.615 0.000 2.536 126 S HA 0.630 5.100 4.470 -0.000 0.000 0.287 126 S C -1.045 173.677 174.600 0.204 0.000 1.101 126 S CA -1.104 57.328 58.200 0.388 0.000 0.950 126 S CB 2.169 65.478 63.200 0.181 0.000 1.056 126 S HN 0.566 nan 8.310 nan 0.000 0.481 127 R N 1.791 122.121 120.500 -0.283 0.000 2.491 127 R HA 0.230 4.570 4.340 -0.000 0.000 0.283 127 R C -0.470 175.669 176.300 -0.268 0.000 1.072 127 R CA -0.165 55.523 56.100 -0.687 0.000 1.048 127 R CB 0.352 30.065 30.300 -0.979 0.000 0.983 127 R HN 0.807 nan 8.270 nan 0.000 0.450 128 N N 2.698 121.294 118.700 -0.174 0.000 2.589 128 N HA 0.060 4.800 4.740 -0.000 0.000 0.232 128 N C -0.361 175.147 175.510 -0.003 0.000 1.015 128 N CA -0.118 52.919 53.050 -0.022 0.000 0.931 128 N CB 0.592 39.123 38.487 0.073 0.000 1.150 128 N HN 0.376 nan 8.380 nan 0.000 0.512 129 K N 1.075 121.449 120.400 -0.043 0.000 2.437 129 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 129 K C 0.707 177.324 176.600 0.027 0.000 1.024 129 K CA -0.018 56.256 56.287 -0.021 0.000 1.148 129 K CB 0.350 32.805 32.500 -0.075 0.000 0.860 129 K HN 0.345 nan 8.250 nan 0.000 0.515 130 S N 1.512 117.237 115.700 0.041 0.000 2.555 130 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 130 S C 0.294 174.934 174.600 0.067 0.000 0.978 130 S CA 0.629 58.850 58.200 0.034 0.000 0.934 130 S CB -0.301 62.909 63.200 0.016 0.000 0.766 130 S HN 0.543 nan 8.310 nan 0.000 0.533 131 E N -1.248 119.036 120.200 0.141 0.000 2.409 131 E HA 0.534 4.884 4.350 -0.000 0.000 0.280 131 E C -1.938 174.834 176.600 0.287 0.000 1.079 131 E CA -0.971 55.547 56.400 0.196 0.000 0.840 131 E CB 1.240 31.073 29.700 0.222 0.000 1.309 131 E HN -0.112 nan 8.360 nan 0.000 0.447 132 V N 1.078 121.137 119.914 0.242 0.000 2.577 132 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 132 V C -0.366 175.809 176.094 0.135 0.000 1.042 132 V CA -0.793 61.594 62.300 0.145 0.000 0.872 132 V CB 1.713 33.599 31.823 0.106 0.000 0.998 132 V HN 0.709 nan 8.190 nan 0.000 0.423 133 R N 2.683 123.174 120.500 -0.015 0.000 2.404 133 R HA 0.741 5.081 4.340 -0.000 0.000 0.291 133 R C -0.265 175.939 176.300 -0.161 0.000 1.025 133 R CA -0.053 56.046 56.100 -0.002 0.000 0.991 133 R CB 1.505 31.631 30.300 -0.290 0.000 1.053 133 R HN 0.895 nan 8.270 nan 0.000 0.479 134 T N 0.204 114.702 114.554 -0.095 0.000 2.893 134 T HA 0.803 5.153 4.350 -0.000 0.000 0.291 134 T C -0.999 173.590 174.700 -0.185 0.000 1.028 134 T CA -0.885 61.118 62.100 -0.161 0.000 0.995 134 T CB 1.971 70.761 68.868 -0.130 0.000 1.051 134 T HN 0.670 nan 8.240 nan 0.000 0.470 135 A N 1.574 124.284 122.820 -0.184 0.000 2.455 135 A HA 0.784 5.104 4.320 -0.000 0.000 0.300 135 A C -1.208 176.282 177.584 -0.156 0.000 1.040 135 A CA -0.795 51.132 52.037 -0.183 0.000 0.697 135 A CB 1.856 20.750 19.000 -0.176 0.000 1.265 135 A HN 1.030 nan 8.150 nan 0.000 0.407 136 V N 2.611 122.426 119.914 -0.165 0.000 2.668 136 V HA 0.533 4.653 4.120 -0.000 0.000 0.304 136 V C -1.120 174.914 176.094 -0.100 0.000 1.071 136 V CA -0.404 61.819 62.300 -0.128 0.000 0.894 136 V CB 1.546 33.265 31.823 -0.173 0.000 1.008 136 V HN 0.950 nan 8.190 nan 0.000 0.425 137 L N 3.908 125.133 121.223 0.002 0.000 2.329 137 L HA 0.781 5.121 4.340 -0.000 0.000 0.279 137 L C -0.453 176.511 176.870 0.157 0.000 1.014 137 L CA 0.104 54.985 54.840 0.068 0.000 0.814 137 L CB 1.753 43.876 42.059 0.106 0.000 1.257 137 L HN 0.824 nan 8.230 nan 0.000 0.424 138 E N 4.875 125.143 120.200 0.112 0.000 2.241 138 E HA 0.489 4.839 4.350 -0.000 0.000 0.263 138 E C -1.543 175.167 176.600 0.183 0.000 0.882 138 E CA -0.473 56.005 56.400 0.131 0.000 0.769 138 E CB 1.313 31.034 29.700 0.035 0.000 1.185 138 E HN 0.700 nan 8.360 nan 0.000 0.415 139 I N 2.947 123.683 120.570 0.278 0.000 2.377 139 I HA 0.267 4.437 4.170 -0.000 0.000 0.293 139 I C -0.203 176.014 176.117 0.167 0.000 0.987 139 I CA -0.585 60.851 61.300 0.226 0.000 1.185 139 I CB 1.951 40.117 38.000 0.277 0.000 1.341 139 I HN 0.346 nan 8.210 nan 0.000 0.455 140 S N 4.522 120.292 115.700 0.117 0.000 2.539 140 S HA 0.624 5.094 4.470 -0.000 0.000 0.235 140 S C 0.283 174.923 174.600 0.067 0.000 1.326 140 S CA 0.304 58.553 58.200 0.082 0.000 1.183 140 S CB 0.324 63.558 63.200 0.057 0.000 1.073 140 S HN 1.118 nan 8.310 nan 0.000 0.480 141 G N 3.689 112.529 108.800 0.065 0.000 2.559 141 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.282 141 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.282 141 G C 1.087 176.012 174.900 0.042 0.000 1.177 141 G CA 0.836 45.963 45.100 0.045 0.000 0.960 141 G HN 1.651 nan 8.290 nan 0.000 0.540 142 S N 0.926 116.647 115.700 0.035 0.000 2.535 142 S HA 0.367 4.837 4.470 -0.000 0.000 0.214 142 S C 0.565 175.191 174.600 0.042 0.000 0.980 142 S CA 1.013 59.230 58.200 0.029 0.000 0.907 142 S CB 0.244 63.456 63.200 0.020 0.000 0.790 142 S HN 0.772 nan 8.310 nan 0.000 0.510 143 E N 1.656 121.891 120.200 0.058 0.000 2.338 143 E HA 0.310 4.660 4.350 -0.000 0.000 0.272 143 E C -0.728 175.926 176.600 0.090 0.000 1.029 143 E CA 0.012 56.458 56.400 0.078 0.000 0.872 143 E CB 0.450 30.204 29.700 0.091 0.000 1.015 143 E HN 0.421 nan 8.360 nan 0.000 0.417 144 Q N 1.504 121.357 119.800 0.088 0.000 2.394 144 Q HA 0.445 4.785 4.340 -0.000 0.000 0.261 144 Q C -1.276 174.773 176.000 0.082 0.000 1.023 144 Q CA -0.546 55.307 55.803 0.083 0.000 0.720 144 Q CB 1.963 30.735 28.738 0.058 0.000 1.241 144 Q HN 0.595 nan 8.270 nan 0.000 0.483 145 A N 3.774 126.634 122.820 0.068 0.000 2.290 145 A HA 0.714 5.034 4.320 -0.000 0.000 0.310 145 A C -0.545 177.005 177.584 -0.056 0.000 1.202 145 A CA -0.394 51.624 52.037 -0.032 0.000 0.837 145 A CB 0.470 19.382 19.000 -0.147 0.000 1.139 145 A HN 0.750 nan 8.150 nan 0.000 0.509 146 I N 2.717 123.270 120.570 -0.027 0.000 2.436 146 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 146 I C -0.947 175.097 176.117 -0.122 0.000 1.010 146 I CA -0.790 60.510 61.300 -0.000 0.000 1.098 146 I CB 2.162 40.292 38.000 0.217 0.000 1.266 146 I HN 0.288 nan 8.210 nan 0.000 0.434 147 V N 5.538 125.286 119.914 -0.277 0.000 2.407 147 V HA 0.669 4.789 4.120 -0.000 0.000 0.291 147 V C 0.152 175.954 176.094 -0.486 0.000 1.018 147 V CA -0.410 61.614 62.300 -0.460 0.000 0.842 147 V CB 1.584 33.056 31.823 -0.585 0.000 0.996 147 V HN 0.836 nan 8.190 nan 0.000 0.426 148 A N 3.723 126.054 122.820 -0.816 0.000 2.311 148 A HA 1.039 5.359 4.320 -0.000 0.000 0.334 148 A C 0.237 176.968 177.584 -1.421 0.000 1.139 148 A CA 0.055 51.592 52.037 -0.834 0.000 0.830 148 A CB 1.769 20.479 19.000 -0.482 0.000 1.234 148 A HN 1.239 nan 8.150 nan 0.000 0.483 149 G N -0.894 107.386 108.800 -0.866 0.000 2.600 149 G HA2 0.552 4.512 3.960 -0.000 0.000 0.293 149 G HA3 0.552 4.512 3.960 -0.000 0.000 0.293 149 G C -1.653 173.229 174.900 -0.030 0.000 1.408 149 G CA -0.274 44.422 45.100 -0.673 0.000 0.782 149 G HN 1.140 nan 8.290 nan 0.000 0.482 150 I N -0.242 120.411 120.570 0.138 0.000 2.828 150 I HA 0.782 4.952 4.170 -0.000 0.000 0.302 150 I C -0.992 175.204 176.117 0.132 0.000 1.101 150 I CA -0.871 60.576 61.300 0.245 0.000 1.031 150 I CB 2.273 40.432 38.000 0.266 0.000 1.231 150 I HN 0.888 nan 8.210 nan 0.000 0.427 151 E N 4.132 124.404 120.200 0.120 0.000 2.430 151 E HA 0.519 4.869 4.350 -0.000 0.000 0.279 151 E C -0.018 176.619 176.600 0.061 0.000 1.003 151 E CA -0.497 55.942 56.400 0.064 0.000 0.801 151 E CB 1.621 31.346 29.700 0.041 0.000 1.313 151 E HN 0.958 nan 8.360 nan 0.000 0.459 152 G N 0.500 109.313 108.800 0.022 0.000 2.148 152 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 152 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 152 G C -0.234 174.666 174.900 0.000 0.000 0.981 152 G CA 0.441 45.548 45.100 0.012 0.000 0.670 152 G HN 0.466 nan 8.290 nan 0.000 0.528 153 L N 2.759 123.974 121.223 -0.012 0.000 2.315 153 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 153 L C 0.512 177.317 176.870 -0.109 0.000 1.088 153 L CA -0.432 54.383 54.840 -0.042 0.000 0.899 153 L CB 0.257 42.298 42.059 -0.030 0.000 1.277 153 L HN 0.083 nan 8.230 nan 0.000 0.431 154 T N 4.740 119.230 114.554 -0.107 0.000 2.832 154 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 154 T C -0.023 174.564 174.700 -0.188 0.000 0.968 154 T CA -0.137 61.877 62.100 -0.144 0.000 1.107 154 T CB 0.919 69.727 68.868 -0.101 0.000 0.916 154 T HN 0.508 nan 8.240 nan 0.000 0.517 155 V N 2.083 121.822 119.914 -0.292 0.000 3.102 155 V HA 0.922 5.042 4.120 -0.000 0.000 0.312 155 V C -0.922 175.032 176.094 -0.233 0.000 1.135 155 V CA -1.198 60.888 62.300 -0.356 0.000 1.022 155 V CB 2.064 33.413 31.823 -0.790 0.000 1.056 155 V HN 0.846 nan 8.190 nan 0.000 0.436 156 L N 1.003 122.204 121.223 -0.037 0.000 2.545 156 L HA 0.652 4.992 4.340 -0.000 0.000 0.258 156 L C -1.286 175.658 176.870 0.122 0.000 0.942 156 L CA -0.519 54.343 54.840 0.038 0.000 0.855 156 L CB 2.271 44.245 42.059 -0.141 0.000 1.374 156 L HN 0.834 nan 8.230 nan 0.000 0.411 157 K N 2.081 122.511 120.400 0.050 0.000 2.323 157 K HA 0.341 4.661 4.320 -0.000 0.000 0.259 157 K C 0.355 176.881 176.600 -0.124 0.000 0.947 157 K CA -0.263 55.997 56.287 -0.044 0.000 0.819 157 K CB 2.020 34.428 32.500 -0.153 0.000 1.109 157 K HN 0.726 nan 8.250 nan 0.000 0.429 158 S N 0.246 115.885 115.700 -0.103 0.000 2.562 158 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 158 S C 0.829 175.393 174.600 -0.060 0.000 0.975 158 S CA 0.210 58.336 58.200 -0.123 0.000 0.918 158 S CB 0.186 63.345 63.200 -0.068 0.000 0.772 158 S HN 0.662 nan 8.310 nan 0.000 0.531 159 T N -1.071 113.455 114.554 -0.047 0.000 2.663 159 T HA 0.496 4.846 4.350 -0.000 0.000 0.305 159 T C -0.066 174.615 174.700 -0.033 0.000 1.660 159 T CA 0.278 62.373 62.100 -0.009 0.000 0.976 159 T CB 0.770 69.662 68.868 0.039 0.000 1.705 159 T HN 1.094 nan 8.240 nan 0.000 0.494 160 G N 0.962 109.767 108.800 0.008 0.000 2.171 160 G HA2 0.006 3.966 3.960 -0.000 0.000 0.238 160 G HA3 0.006 3.966 3.960 -0.000 0.000 0.238 160 G C -0.016 174.695 174.900 -0.314 0.000 1.039 160 G CA 0.852 45.942 45.100 -0.017 0.000 0.759 160 G HN 1.352 nan 8.290 nan 0.000 0.501 161 S N -0.281 115.268 115.700 -0.252 0.000 2.614 161 S HA 0.675 5.145 4.470 -0.000 0.000 0.275 161 S C -0.497 174.033 174.600 -0.118 0.000 1.161 161 S CA 0.326 58.375 58.200 -0.252 0.000 0.969 161 S CB 1.286 64.379 63.200 -0.179 0.000 1.059 161 S HN 0.867 nan 8.310 nan 0.000 0.482 162 E N 2.801 122.941 120.200 -0.100 0.000 2.433 162 E HA 0.731 5.081 4.350 -0.000 0.000 0.273 162 E C -1.681 174.975 176.600 0.093 0.000 0.950 162 E CA -1.051 55.382 56.400 0.056 0.000 0.796 162 E CB 1.657 31.451 29.700 0.156 0.000 1.330 162 E HN 0.383 nan 8.360 nan 0.000 0.455 163 F N 1.665 121.582 119.950 -0.055 0.000 2.991 163 F HA 0.347 4.874 4.527 -0.000 0.000 0.355 163 F C -1.799 174.090 175.800 0.149 0.000 1.262 163 F CA -0.076 57.885 58.000 -0.065 0.000 1.127 163 F CB 1.025 40.019 39.000 -0.011 0.000 1.447 163 F HN 0.770 nan 8.300 nan 0.000 0.584 164 H N 1.768 120.742 119.070 -0.161 0.000 2.960 164 H HA 0.717 5.273 4.556 -0.000 0.000 0.323 164 H C 0.482 175.648 175.328 -0.270 0.000 1.326 164 H CA -1.412 54.533 56.048 -0.170 0.000 1.124 164 H CB 1.306 31.015 29.762 -0.088 0.000 1.853 164 H HN 0.810 nan 8.280 nan 0.000 0.536 165 G N -0.660 108.036 108.800 -0.174 0.000 2.143 165 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 165 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 165 G C -0.047 174.728 174.900 -0.209 0.000 0.981 165 G CA 0.319 45.323 45.100 -0.159 0.000 0.665 165 G HN 0.838 nan 8.290 nan 0.000 0.528 166 F N 0.161 119.966 119.950 -0.242 0.000 2.370 166 F HA 0.767 5.294 4.527 -0.000 0.000 0.324 166 F C -1.470 174.285 175.800 -0.075 0.000 1.116 166 F CA -3.309 54.581 58.000 -0.183 0.000 1.123 166 F CB -0.501 38.345 39.000 -0.257 0.000 1.238 166 F HN -0.035 nan 8.300 nan 0.000 0.536 167 P HA 0.266 nan 4.420 nan 0.000 0.271 167 P C -1.140 176.249 177.300 0.150 0.000 1.218 167 P CA -0.473 62.677 63.100 0.083 0.000 0.780 167 P CB 0.541 32.300 31.700 0.098 0.000 0.901 168 R N 1.998 122.531 120.500 0.056 0.000 2.396 168 R HA 0.202 4.542 4.340 -0.000 0.000 0.292 168 R C 0.111 176.444 176.300 0.055 0.000 1.240 168 R CA -0.626 55.524 56.100 0.084 0.000 1.270 168 R CB 0.445 30.751 30.300 0.010 0.000 1.108 168 R HN 0.562 nan 8.270 nan 0.000 0.573 169 D N 1.647 122.093 120.400 0.078 0.000 2.398 169 D HA -0.044 4.596 4.640 -0.000 0.000 0.264 169 D C 0.856 177.139 176.300 -0.028 0.000 1.263 169 D CA -0.534 53.481 54.000 0.025 0.000 1.037 169 D CB 0.772 41.603 40.800 0.052 0.000 1.101 169 D HN 0.296 nan 8.370 nan 0.000 0.551 170 K N -1.242 119.066 120.400 -0.153 0.000 2.442 170 K HA -0.162 4.158 4.320 -0.000 0.000 0.198 170 K C 0.502 176.911 176.600 -0.318 0.000 1.044 170 K CA 1.075 57.187 56.287 -0.292 0.000 0.948 170 K CB -0.442 31.775 32.500 -0.472 0.000 0.762 170 K HN 0.340 nan 8.250 nan 0.000 0.472 171 Y N 1.364 121.690 120.300 0.043 0.000 2.584 171 Y HA 0.230 4.780 4.550 -0.000 0.000 0.254 171 Y C -0.029 175.907 175.900 0.060 0.000 1.177 171 Y CA -0.583 57.543 58.100 0.043 0.000 1.216 171 Y CB 0.690 39.172 38.460 0.036 0.000 1.172 171 Y HN -0.128 nan 8.280 nan 0.000 0.529 172 T N 0.550 115.216 114.554 0.187 0.000 2.743 172 T HA 0.264 4.614 4.350 -0.000 0.000 0.293 172 T C 1.150 175.950 174.700 0.167 0.000 0.945 172 T CA 0.246 62.460 62.100 0.190 0.000 1.030 172 T CB 1.086 70.089 68.868 0.225 0.000 0.912 172 T HN 0.431 nan 8.240 nan 0.000 0.483 173 T N 0.660 115.313 114.554 0.165 0.000 2.969 173 T HA 0.215 4.565 4.350 -0.000 0.000 0.258 173 T C 0.594 175.394 174.700 0.166 0.000 0.962 173 T CA -0.479 61.703 62.100 0.138 0.000 0.903 173 T CB -0.132 68.797 68.868 0.101 0.000 1.177 173 T HN 0.323 nan 8.240 nan 0.000 0.511 174 L N 3.349 124.689 121.223 0.196 0.000 2.525 174 L HA 0.275 4.615 4.340 -0.000 0.000 0.278 174 L C -0.137 176.954 176.870 0.368 0.000 1.218 174 L CA 0.468 55.439 54.840 0.218 0.000 0.878 174 L CB 0.251 42.369 42.059 0.098 0.000 1.127 174 L HN 0.194 nan 8.230 nan 0.000 0.492 175 Q N 3.874 123.861 119.800 0.312 0.000 2.214 175 Q HA 0.316 4.656 4.340 -0.000 0.000 0.251 175 Q C -0.578 175.653 176.000 0.386 0.000 0.936 175 Q CA -0.524 55.454 55.803 0.291 0.000 0.894 175 Q CB 1.240 30.082 28.738 0.173 0.000 1.252 175 Q HN 0.636 nan 8.270 nan 0.000 0.448 176 E N 0.705 121.058 120.200 0.255 0.000 2.392 176 E HA 0.196 4.546 4.350 -0.000 0.000 0.264 176 E C -0.380 176.362 176.600 0.236 0.000 1.024 176 E CA 0.321 56.868 56.400 0.246 0.000 0.903 176 E CB 0.833 30.544 29.700 0.019 0.000 0.963 176 E HN 0.321 nan 8.360 nan 0.000 0.432 177 T N -0.029 114.704 114.554 0.299 0.000 2.900 177 T HA 0.278 4.628 4.350 -0.000 0.000 0.303 177 T C 0.116 174.991 174.700 0.290 0.000 1.142 177 T CA -0.538 61.708 62.100 0.244 0.000 1.007 177 T CB 1.419 70.425 68.868 0.231 0.000 1.156 177 T HN 0.537 nan 8.240 nan 0.000 0.490 178 T N -0.499 114.183 114.554 0.213 0.000 3.084 178 T HA 0.380 4.730 4.350 -0.000 0.000 0.270 178 T C -0.293 174.507 174.700 0.167 0.000 1.008 178 T CA -0.289 61.945 62.100 0.224 0.000 0.900 178 T CB 0.131 69.091 68.868 0.154 0.000 1.084 178 T HN 0.467 nan 8.240 nan 0.000 0.538 179 D N 1.331 121.819 120.400 0.146 0.000 2.591 179 D HA 0.335 4.975 4.640 -0.000 0.000 0.222 179 D C -0.672 175.706 176.300 0.130 0.000 1.360 179 D CA -0.430 53.643 54.000 0.121 0.000 0.967 179 D CB 1.687 42.559 40.800 0.120 0.000 1.456 179 D HN 0.629 nan 8.370 nan 0.000 0.588 180 R N 2.127 122.683 120.500 0.094 0.000 2.766 180 R HA 0.616 4.956 4.340 -0.000 0.000 0.270 180 R C -0.891 175.405 176.300 -0.007 0.000 1.035 180 R CA -0.937 55.222 56.100 0.100 0.000 0.911 180 R CB 0.807 31.162 30.300 0.091 0.000 1.243 180 R HN 0.167 nan 8.270 nan 0.000 0.460 181 I N 1.554 122.073 120.570 -0.086 0.000 2.428 181 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 181 I C -0.699 175.300 176.117 -0.198 0.000 1.019 181 I CA -0.956 60.189 61.300 -0.259 0.000 1.351 181 I CB 1.534 39.185 38.000 -0.582 0.000 1.412 181 I HN 0.406 nan 8.210 nan 0.000 0.513 182 L N 7.679 128.796 121.223 -0.175 0.000 2.316 182 L HA 0.724 5.064 4.340 -0.000 0.000 0.280 182 L C -0.541 176.315 176.870 -0.023 0.000 1.006 182 L CA -0.073 54.711 54.840 -0.094 0.000 0.836 182 L CB 1.060 43.057 42.059 -0.103 0.000 1.221 182 L HN 0.626 nan 8.230 nan 0.000 0.418 183 A N 3.165 125.943 122.820 -0.070 0.000 2.414 183 A HA 0.890 5.210 4.320 -0.000 0.000 0.306 183 A C -0.555 176.990 177.584 -0.064 0.000 1.054 183 A CA -0.285 51.701 52.037 -0.084 0.000 0.724 183 A CB 1.832 20.683 19.000 -0.248 0.000 1.267 183 A HN 0.657 nan 8.150 nan 0.000 0.418 184 T N 0.119 114.603 114.554 -0.117 0.000 2.769 184 T HA 0.489 4.839 4.350 -0.000 0.000 0.306 184 T C -2.151 172.434 174.700 -0.191 0.000 1.400 184 T CA -0.580 61.436 62.100 -0.139 0.000 1.007 184 T CB 1.467 70.280 68.868 -0.091 0.000 1.392 184 T HN 0.539 nan 8.240 nan 0.000 0.500 185 D N 2.245 122.547 120.400 -0.163 0.000 2.392 185 D HA 0.383 5.023 4.640 -0.000 0.000 0.228 185 D C -0.062 176.163 176.300 -0.125 0.000 1.074 185 D CA -0.133 53.779 54.000 -0.147 0.000 0.838 185 D CB 1.688 42.410 40.800 -0.128 0.000 1.067 185 D HN 0.340 nan 8.370 nan 0.000 0.511 186 V N 2.424 122.253 119.914 -0.142 0.000 2.421 186 V HA 0.080 4.200 4.120 -0.000 0.000 0.271 186 V C 0.517 176.593 176.094 -0.030 0.000 1.031 186 V CA 0.340 62.581 62.300 -0.099 0.000 1.032 186 V CB 0.320 32.068 31.823 -0.125 0.000 1.009 186 V HN 0.418 nan 8.190 nan 0.000 0.477 187 S N 4.291 119.988 115.700 -0.006 0.000 2.707 187 S HA 0.792 5.262 4.470 -0.000 0.000 0.312 187 S C -0.070 174.563 174.600 0.056 0.000 1.116 187 S CA -0.384 57.831 58.200 0.026 0.000 1.078 187 S CB 1.536 64.742 63.200 0.011 0.000 0.997 187 S HN 1.015 nan 8.310 nan 0.000 0.477 188 A N 3.746 126.631 122.820 0.109 0.000 2.414 188 A HA 0.888 5.208 4.320 -0.000 0.000 0.306 188 A C -0.608 177.091 177.584 0.192 0.000 1.054 188 A CA -0.883 51.262 52.037 0.181 0.000 0.724 188 A CB 1.363 20.514 19.000 0.252 0.000 1.267 188 A HN 0.715 nan 8.150 nan 0.000 0.418 189 R N 0.592 121.214 120.500 0.203 0.000 2.574 189 R HA 0.544 4.884 4.340 -0.000 0.000 0.288 189 R C -1.834 174.646 176.300 0.300 0.000 1.004 189 R CA -0.286 55.866 56.100 0.087 0.000 0.895 189 R CB 1.801 32.226 30.300 0.208 0.000 1.191 189 R HN 0.838 nan 8.270 nan 0.000 0.444 190 W N 1.688 123.033 121.300 0.075 0.000 2.785 190 W HA 0.586 5.246 4.660 0.000 0.000 0.333 190 W C -0.855 175.578 176.519 -0.144 0.000 1.062 190 W CA -1.263 56.083 57.345 0.003 0.000 1.233 190 W CB 0.875 30.261 29.460 -0.123 0.000 1.413 190 W HN 0.267 nan 8.180 nan 0.000 0.489 191 R N 2.995 123.573 120.500 0.129 0.000 2.294 191 R HA 0.353 4.693 4.340 -0.000 0.000 0.319 191 R C -1.193 175.104 176.300 -0.005 0.000 0.984 191 R CA -0.708 55.350 56.100 -0.071 0.000 0.861 191 R CB 0.624 30.930 30.300 0.010 0.000 1.104 191 R HN 0.651 nan 8.270 nan 0.000 0.451 192 Y N 2.796 123.174 120.300 0.130 0.000 2.319 192 Y HA 0.050 4.600 4.550 -0.000 0.000 0.328 192 Y C 1.357 177.308 175.900 0.085 0.000 1.133 192 Y CA -0.420 57.772 58.100 0.153 0.000 1.265 192 Y CB 1.065 39.641 38.460 0.194 0.000 1.218 192 Y HN 0.642 nan 8.280 nan 0.000 0.508 193 N N -0.132 118.726 118.700 0.264 0.000 2.336 193 N HA 0.004 4.744 4.740 -0.000 0.000 0.189 193 N C -0.048 175.545 175.510 0.138 0.000 1.113 193 N CA 0.219 53.368 53.050 0.166 0.000 0.858 193 N CB 0.608 39.181 38.487 0.143 0.000 0.970 193 N HN 0.513 nan 8.380 nan 0.000 0.471 194 T N -0.601 114.044 114.554 0.152 0.000 2.957 194 T HA 0.151 4.501 4.350 -0.000 0.000 0.336 194 T C 0.505 175.249 174.700 0.072 0.000 1.462 194 T CA -0.727 61.426 62.100 0.087 0.000 1.073 194 T CB 1.677 70.569 68.868 0.040 0.000 1.319 194 T HN -0.038 nan 8.240 nan 0.000 0.485 195 V N 1.005 120.962 119.914 0.072 0.000 3.306 195 V HA 0.316 4.436 4.120 -0.000 0.000 0.264 195 V C 0.827 176.904 176.094 -0.028 0.000 1.149 195 V CA 0.970 63.341 62.300 0.119 0.000 1.143 195 V CB -0.930 30.985 31.823 0.154 0.000 0.767 195 V HN 0.861 nan 8.190 nan 0.000 0.476 196 E N 1.485 121.624 120.200 -0.101 0.000 1.802 196 E HA 0.515 4.865 4.350 -0.000 0.000 0.265 196 E C -0.767 175.628 176.600 -0.341 0.000 1.168 196 E CA -0.235 56.062 56.400 -0.171 0.000 1.033 196 E CB 0.675 30.320 29.700 -0.091 0.000 1.095 196 E HN 0.398 nan 8.360 nan 0.000 0.436 197 V N 1.980 121.482 119.914 -0.686 0.000 2.841 197 V HA 0.085 4.205 4.120 -0.000 0.000 0.310 197 V C -0.316 175.237 176.094 -0.902 0.000 1.090 197 V CA -1.067 60.688 62.300 -0.908 0.000 0.930 197 V CB 2.172 33.103 31.823 -1.487 0.000 1.014 197 V HN 0.567 nan 8.190 nan 0.000 0.425 198 D N 3.000 123.128 120.400 -0.452 0.000 2.551 198 D HA 0.154 4.794 4.640 -0.000 0.000 0.223 198 D C 0.929 177.144 176.300 -0.141 0.000 1.144 198 D CA -0.093 53.782 54.000 -0.209 0.000 1.025 198 D CB 0.113 40.868 40.800 -0.074 0.000 1.085 198 D HN 0.361 nan 8.370 nan 0.000 0.506 199 F N 1.167 121.122 119.950 0.009 0.000 2.085 199 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 199 F C 2.088 178.001 175.800 0.188 0.000 1.096 199 F CA 1.214 59.266 58.000 0.088 0.000 1.227 199 F CB -0.302 38.747 39.000 0.081 0.000 0.983 199 F HN 0.280 nan 8.300 nan 0.000 0.482 200 D N -0.222 120.368 120.400 0.316 0.000 2.117 200 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 200 D C 2.348 178.803 176.300 0.258 0.000 0.982 200 D CA 1.392 55.553 54.000 0.269 0.000 0.828 200 D CB -0.655 40.258 40.800 0.188 0.000 0.967 200 D HN 0.242 nan 8.370 nan 0.000 0.464 201 A N 0.511 123.439 122.820 0.179 0.000 1.873 201 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 201 A C 2.501 180.181 177.584 0.160 0.000 1.186 201 A CA 1.206 53.329 52.037 0.143 0.000 0.616 201 A CB -0.737 18.317 19.000 0.091 0.000 0.823 201 A HN 0.139 nan 8.150 nan 0.000 0.442 202 V N -1.319 118.690 119.914 0.157 0.000 2.343 202 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 202 V C 2.367 178.511 176.094 0.083 0.000 1.051 202 V CA 2.052 64.388 62.300 0.060 0.000 1.036 202 V CB -1.085 30.783 31.823 0.076 0.000 0.654 202 V HN 0.716 nan 8.190 nan 0.000 0.451 203 Y N 1.563 121.999 120.300 0.227 0.000 2.165 203 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 203 Y C 2.363 178.340 175.900 0.129 0.000 1.155 203 Y CA 1.687 59.971 58.100 0.307 0.000 1.164 203 Y CB -0.461 38.241 38.460 0.403 0.000 0.978 203 Y HN 0.153 nan 8.280 nan 0.000 0.513 204 A N -1.088 121.875 122.820 0.238 0.000 1.930 204 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 204 A C 2.473 180.040 177.584 -0.029 0.000 1.175 204 A CA 1.778 53.874 52.037 0.098 0.000 0.627 204 A CB -1.305 17.781 19.000 0.142 0.000 0.815 204 A HN 0.521 nan 8.150 nan 0.000 0.443 205 S N -0.577 115.118 115.700 -0.008 0.000 2.338 205 S HA -0.122 4.348 4.470 -0.000 0.000 0.218 205 S C 1.942 176.474 174.600 -0.114 0.000 1.032 205 S CA 1.577 59.780 58.200 0.005 0.000 0.999 205 S CB -0.620 62.689 63.200 0.182 0.000 0.905 205 S HN 0.286 nan 8.310 nan 0.000 0.439 206 V N 3.006 122.728 119.914 -0.320 0.000 2.250 206 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 206 V C 2.768 178.618 176.094 -0.407 0.000 1.060 206 V CA 2.515 64.490 62.300 -0.542 0.000 1.030 206 V CB -0.929 30.200 31.823 -1.157 0.000 0.643 206 V HN 0.548 nan 8.190 nan 0.000 0.445 207 R N 0.183 120.438 120.500 -0.408 0.000 2.096 207 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 207 R C 2.363 178.559 176.300 -0.174 0.000 1.139 207 R CA 2.109 58.024 56.100 -0.308 0.000 0.952 207 R CB -0.915 29.160 30.300 -0.376 0.000 0.854 207 R HN 0.534 nan 8.270 nan 0.000 0.436 208 G N 1.078 109.798 108.800 -0.134 0.000 2.440 208 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 208 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 208 G C 1.518 176.382 174.900 -0.061 0.000 1.154 208 G CA 0.890 45.946 45.100 -0.073 0.000 0.767 208 G HN 0.269 nan 8.290 nan 0.000 0.552 209 L N -0.093 121.082 121.223 -0.080 0.000 2.056 209 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 209 L C 2.932 179.769 176.870 -0.056 0.000 1.078 209 L CA 0.511 55.313 54.840 -0.063 0.000 0.749 209 L CB -0.444 41.570 42.059 -0.074 0.000 0.901 209 L HN 0.186 nan 8.230 nan 0.000 0.433 210 L N -0.831 120.340 121.223 -0.086 0.000 2.012 210 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 210 L C 2.565 179.445 176.870 0.016 0.000 1.073 210 L CA 0.972 55.784 54.840 -0.046 0.000 0.748 210 L CB -0.586 41.427 42.059 -0.076 0.000 0.891 210 L HN 0.231 nan 8.230 nan 0.000 0.431 211 L N 0.067 121.286 121.223 -0.008 0.000 2.046 211 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 211 L C 2.570 179.497 176.870 0.095 0.000 1.077 211 L CA 1.675 56.537 54.840 0.035 0.000 0.747 211 L CB -0.953 41.100 42.059 -0.010 0.000 0.896 211 L HN 0.231 nan 8.230 nan 0.000 0.432 212 K N -0.387 120.039 120.400 0.043 0.000 2.002 212 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 212 K C 2.099 178.726 176.600 0.044 0.000 1.048 212 K CA 1.409 57.718 56.287 0.036 0.000 0.930 212 K CB -0.127 32.377 32.500 0.008 0.000 0.714 212 K HN 0.234 nan 8.250 nan 0.000 0.438 213 A N 0.696 123.540 122.820 0.041 0.000 1.933 213 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 213 A C 2.007 179.620 177.584 0.048 0.000 1.175 213 A CA 1.394 53.450 52.037 0.032 0.000 0.628 213 A CB -0.803 18.209 19.000 0.020 0.000 0.814 213 A HN 0.551 nan 8.150 nan 0.000 0.444 214 F N 0.899 120.830 119.950 -0.031 0.000 2.075 214 F HA -0.042 4.485 4.527 0.000 0.000 0.297 214 F C 2.520 178.303 175.800 -0.029 0.000 1.113 214 F CA 1.496 59.477 58.000 -0.033 0.000 1.218 214 F CB -0.472 38.504 39.000 -0.041 0.000 0.984 214 F HN 0.237 nan 8.300 nan 0.000 0.472 215 A N -0.087 122.781 122.820 0.080 0.000 1.898 215 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 215 A C 2.055 179.589 177.584 -0.084 0.000 1.181 215 A CA 1.851 53.877 52.037 -0.018 0.000 0.620 215 A CB -0.838 18.219 19.000 0.096 0.000 0.819 215 A HN 0.578 nan 8.150 nan 0.000 0.442 216 E N -0.595 119.581 120.200 -0.040 0.000 2.435 216 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 216 E C -0.207 176.377 176.600 -0.027 0.000 1.029 216 E CA 0.262 56.647 56.400 -0.025 0.000 0.865 216 E CB 0.078 29.776 29.700 -0.003 0.000 0.833 216 E HN 0.412 nan 8.360 nan 0.000 0.510 217 T N 0.672 115.187 114.554 -0.064 0.000 2.794 217 T HA 0.050 4.400 4.350 -0.000 0.000 0.296 217 T C -0.430 174.243 174.700 -0.045 0.000 0.949 217 T CA -0.248 61.829 62.100 -0.038 0.000 1.101 217 T CB 0.512 69.349 68.868 -0.051 0.000 0.905 217 T HN 0.100 nan 8.240 nan 0.000 0.516 218 H N 2.593 121.626 119.070 -0.061 0.000 3.089 218 H HA 0.321 4.877 4.556 -0.000 0.000 0.262 218 H C 0.437 175.735 175.328 -0.049 0.000 1.160 218 H CA 0.052 56.067 56.048 -0.054 0.000 1.482 218 H CB 0.060 29.810 29.762 -0.020 0.000 1.511 218 H HN 0.491 nan 8.280 nan 0.000 0.483 219 S N 4.468 119.963 115.700 -0.342 0.000 2.531 219 S HA 0.122 4.592 4.470 -0.000 0.000 0.279 219 S C 1.031 175.499 174.600 -0.219 0.000 1.305 219 S CA -0.573 57.483 58.200 -0.239 0.000 1.058 219 S CB 0.193 63.249 63.200 -0.239 0.000 0.899 219 S HN 0.798 nan 8.310 nan 0.000 0.493 220 L N 3.752 124.920 121.223 -0.091 0.000 2.766 220 L HA 0.529 4.869 4.340 -0.000 0.000 0.242 220 L C 0.455 177.350 176.870 0.042 0.000 1.136 220 L CA -0.039 54.760 54.840 -0.069 0.000 0.933 220 L CB 0.171 42.203 42.059 -0.046 0.000 1.241 220 L HN 0.758 nan 8.230 nan 0.000 0.522 221 A N -0.704 122.148 122.820 0.053 0.000 2.574 221 A HA 0.227 4.547 4.320 -0.000 0.000 0.298 221 A C -0.072 177.513 177.584 0.001 0.000 0.987 221 A CA -0.628 51.474 52.037 0.108 0.000 0.678 221 A CB 0.336 19.465 19.000 0.214 0.000 1.296 221 A HN -0.042 nan 8.150 nan 0.000 0.420 222 L N 0.302 121.493 121.223 -0.054 0.000 2.131 222 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 222 L C 2.462 179.344 176.870 0.020 0.000 1.092 222 L CA 2.122 56.947 54.840 -0.025 0.000 0.759 222 L CB -0.148 41.885 42.059 -0.043 0.000 0.903 222 L HN 1.041 nan 8.230 nan 0.000 0.435 223 Q N -0.726 119.089 119.800 0.026 0.000 2.096 223 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 223 Q C 2.171 178.220 176.000 0.081 0.000 0.982 223 Q CA 1.765 57.600 55.803 0.053 0.000 0.850 223 Q CB -0.208 28.561 28.738 0.052 0.000 0.901 223 Q HN 0.421 nan 8.270 nan 0.000 0.422 224 Q N -0.474 119.364 119.800 0.064 0.000 2.083 224 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 224 Q C 1.910 177.974 176.000 0.105 0.000 0.969 224 Q CA 1.644 57.495 55.803 0.079 0.000 0.838 224 Q CB -0.008 28.753 28.738 0.039 0.000 0.900 224 Q HN 0.415 nan 8.270 nan 0.000 0.436 225 T N 1.552 116.136 114.554 0.050 0.000 2.684 225 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 225 T C 1.788 176.538 174.700 0.083 0.000 1.036 225 T CA 1.744 63.862 62.100 0.030 0.000 1.148 225 T CB -0.259 68.595 68.868 -0.024 0.000 0.863 225 T HN 0.351 nan 8.240 nan 0.000 0.436 226 M N -0.140 119.520 119.600 0.100 0.000 2.117 226 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 226 M C 2.155 178.510 176.300 0.091 0.000 1.065 226 M CA 1.652 57.009 55.300 0.095 0.000 1.114 226 M CB -0.275 32.375 32.600 0.084 0.000 1.361 226 M HN 0.336 nan 8.290 nan 0.000 0.408 227 Y N 1.342 121.652 120.300 0.016 0.000 2.181 227 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 227 Y C 2.139 178.046 175.900 0.012 0.000 1.146 227 Y CA 2.003 60.110 58.100 0.012 0.000 1.164 227 Y CB -0.167 38.300 38.460 0.011 0.000 0.982 227 Y HN 0.299 nan 8.280 nan 0.000 0.515 228 E N 0.033 120.269 120.200 0.061 0.000 2.106 228 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 228 E C 2.239 178.796 176.600 -0.071 0.000 0.984 228 E CA 1.601 57.992 56.400 -0.016 0.000 0.806 228 E CB -0.454 29.280 29.700 0.057 0.000 0.750 228 E HN 0.621 nan 8.360 nan 0.000 0.458 229 M N -0.012 119.571 119.600 -0.028 0.000 2.080 229 M HA -0.102 4.378 4.480 -0.000 0.000 0.260 229 M C 2.382 178.633 176.300 -0.081 0.000 1.068 229 M CA 1.938 57.222 55.300 -0.025 0.000 1.109 229 M CB -0.581 32.035 32.600 0.027 0.000 1.342 229 M HN 0.138 nan 8.290 nan 0.000 0.405 230 G N -0.459 108.273 108.800 -0.113 0.000 2.403 230 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 230 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 230 G C 1.607 176.393 174.900 -0.189 0.000 1.154 230 G CA 0.504 45.523 45.100 -0.135 0.000 0.784 230 G HN 0.368 nan 8.290 nan 0.000 0.538 231 R N 0.458 120.776 120.500 -0.304 0.000 2.096 231 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 231 R C 2.817 179.028 176.300 -0.148 0.000 1.127 231 R CA 1.341 57.268 56.100 -0.289 0.000 0.968 231 R CB -0.304 29.747 30.300 -0.414 0.000 0.861 231 R HN 0.285 nan 8.270 nan 0.000 0.440 232 A N 0.100 122.849 122.820 -0.118 0.000 1.933 232 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 232 A C 2.192 179.741 177.584 -0.060 0.000 1.175 232 A CA 1.396 53.389 52.037 -0.074 0.000 0.628 232 A CB -0.341 18.624 19.000 -0.058 0.000 0.814 232 A HN 0.224 nan 8.150 nan 0.000 0.444 233 V N 0.439 120.307 119.914 -0.076 0.000 2.379 233 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 233 V C 2.399 178.490 176.094 -0.005 0.000 1.044 233 V CA 1.563 63.827 62.300 -0.060 0.000 1.036 233 V CB -0.546 31.174 31.823 -0.172 0.000 0.664 233 V HN 0.505 nan 8.190 nan 0.000 0.453 234 I N 0.103 120.652 120.570 -0.035 0.000 2.315 234 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 234 I C 2.472 178.589 176.117 -0.001 0.000 1.117 234 I CA 1.530 62.827 61.300 -0.005 0.000 1.404 234 I CB -1.181 36.804 38.000 -0.025 0.000 1.071 234 I HN 0.461 nan 8.210 nan 0.000 0.419 235 E N 0.266 120.449 120.200 -0.028 0.000 2.106 235 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 235 E C 2.050 178.619 176.600 -0.052 0.000 0.984 235 E CA 1.653 58.033 56.400 -0.033 0.000 0.806 235 E CB -0.006 29.669 29.700 -0.041 0.000 0.750 235 E HN 0.435 nan 8.360 nan 0.000 0.458 236 T N -0.510 114.001 114.554 -0.071 0.000 2.937 236 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 236 T C 0.051 174.545 174.700 -0.344 0.000 1.051 236 T CA 0.833 62.814 62.100 -0.198 0.000 1.141 236 T CB -0.030 68.701 68.868 -0.229 0.000 0.879 236 T HN 0.132 nan 8.240 nan 0.000 0.459 237 H N 0.488 119.534 119.070 -0.040 0.000 2.718 237 H HA 0.309 4.865 4.556 -0.000 0.000 0.295 237 H C -2.020 173.322 175.328 0.022 0.000 1.051 237 H CA -2.078 53.964 56.048 -0.011 0.000 1.260 237 H CB 1.460 31.216 29.762 -0.009 0.000 1.403 237 H HN -0.018 nan 8.280 nan 0.000 0.488 238 P HA -0.196 nan 4.420 nan 0.000 0.219 238 P C 1.223 178.594 177.300 0.118 0.000 1.146 238 P CA 1.010 64.157 63.100 0.079 0.000 0.808 238 P CB 0.452 32.175 31.700 0.039 0.000 0.779 239 E N -0.694 119.600 120.200 0.158 0.000 2.511 239 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 239 E C 0.206 176.996 176.600 0.316 0.000 1.066 239 E CA 0.497 57.011 56.400 0.191 0.000 0.871 239 E CB -0.428 29.350 29.700 0.129 0.000 0.863 239 E HN 0.252 nan 8.360 nan 0.000 0.520 240 I N 2.322 123.059 120.570 0.278 0.000 2.339 240 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 240 I C 0.723 176.945 176.117 0.174 0.000 0.994 240 I CA -0.407 61.044 61.300 0.252 0.000 1.191 240 I CB 1.779 39.882 38.000 0.173 0.000 1.343 240 I HN -0.291 nan 8.210 nan 0.000 0.458 241 D N 4.077 124.581 120.400 0.173 0.000 2.213 241 D HA 0.014 4.654 4.640 -0.000 0.000 0.205 241 D C 0.214 176.597 176.300 0.138 0.000 0.961 241 D CA 0.970 55.058 54.000 0.147 0.000 0.853 241 D CB 0.505 41.398 40.800 0.156 0.000 0.967 241 D HN 0.746 nan 8.370 nan 0.000 0.496 242 E N -0.885 119.416 120.200 0.168 0.000 2.401 242 E HA 0.441 4.791 4.350 -0.000 0.000 0.280 242 E C -1.252 175.459 176.600 0.185 0.000 1.039 242 E CA -0.819 55.668 56.400 0.145 0.000 0.814 242 E CB 1.753 31.540 29.700 0.145 0.000 1.275 242 E HN -0.067 nan 8.360 nan 0.000 0.448 243 I N 0.875 121.510 120.570 0.108 0.000 2.499 243 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 243 I C -1.481 174.646 176.117 0.017 0.000 1.048 243 I CA -0.688 60.698 61.300 0.144 0.000 1.062 243 I CB 1.365 39.432 38.000 0.111 0.000 1.238 243 I HN 0.475 nan 8.210 nan 0.000 0.426 244 K N 8.132 128.518 120.400 -0.024 0.000 2.164 244 K HA 0.697 5.017 4.320 -0.000 0.000 0.258 244 K C -1.174 175.409 176.600 -0.027 0.000 0.951 244 K CA -0.757 55.438 56.287 -0.155 0.000 0.844 244 K CB 2.305 34.521 32.500 -0.473 0.000 1.099 244 K HN 0.573 nan 8.250 nan 0.000 0.435 245 M N 0.815 120.395 119.600 -0.033 0.000 2.446 245 M HA 0.208 4.688 4.480 -0.000 0.000 0.294 245 M C -0.920 175.376 176.300 -0.006 0.000 1.158 245 M CA -0.668 54.636 55.300 0.006 0.000 0.899 245 M CB 2.544 35.157 32.600 0.021 0.000 1.687 245 M HN 0.418 nan 8.290 nan 0.000 0.455 246 S N 3.652 119.354 115.700 0.005 0.000 2.718 246 S HA 0.656 5.126 4.470 -0.000 0.000 0.294 246 S C -1.363 173.238 174.600 0.002 0.000 1.157 246 S CA -0.625 57.578 58.200 0.005 0.000 1.121 246 S CB 0.315 63.522 63.200 0.010 0.000 1.015 246 S HN 0.631 nan 8.310 nan 0.000 0.479 247 L N 7.058 128.284 121.223 0.005 0.000 2.294 247 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 247 L C -2.233 174.633 176.870 -0.006 0.000 1.015 247 L CA -2.075 52.760 54.840 -0.008 0.000 0.831 247 L CB 1.811 43.875 42.059 0.008 0.000 1.217 247 L HN 0.418 nan 8.230 nan 0.000 0.420 248 P HA 0.084 nan 4.420 nan 0.000 0.284 248 P C -0.968 176.288 177.300 -0.073 0.000 1.253 248 P CA -0.521 62.565 63.100 -0.023 0.000 0.800 248 P CB 1.325 32.910 31.700 -0.191 0.000 0.961 249 N N 3.065 121.721 118.700 -0.074 0.000 2.521 249 N HA 0.060 4.800 4.740 -0.000 0.000 0.236 249 N C -0.332 174.986 175.510 -0.319 0.000 1.067 249 N CA -0.133 52.835 53.050 -0.135 0.000 0.939 249 N CB -0.055 38.385 38.487 -0.078 0.000 1.201 249 N HN 0.149 nan 8.380 nan 0.000 0.511 250 K N 3.256 123.533 120.400 -0.206 0.000 2.228 250 K HA 0.054 4.374 4.320 -0.000 0.000 0.284 250 K C -0.390 176.173 176.600 -0.062 0.000 1.088 250 K CA -0.281 55.890 56.287 -0.193 0.000 0.941 250 K CB -0.085 32.360 32.500 -0.092 0.000 1.158 250 K HN 0.585 nan 8.250 nan 0.000 0.438 251 H N 2.046 121.041 119.070 -0.124 0.000 3.107 251 H HA -0.029 4.527 4.556 -0.000 0.000 0.301 251 H C -0.386 174.677 175.328 -0.441 0.000 0.981 251 H CA 0.013 55.838 56.048 -0.371 0.000 1.443 251 H CB 0.177 29.570 29.762 -0.615 0.000 1.479 251 H HN 0.383 nan 8.280 nan 0.000 0.564 252 H N 3.489 122.346 119.070 -0.354 0.000 2.718 252 H HA 0.164 4.720 4.556 -0.000 0.000 0.295 252 H C -0.811 174.502 175.328 -0.026 0.000 1.051 252 H CA -0.652 55.298 56.048 -0.163 0.000 1.260 252 H CB -0.090 29.543 29.762 -0.215 0.000 1.403 252 H HN 0.453 nan 8.280 nan 0.000 0.488 253 F N 2.482 122.617 119.950 0.309 0.000 2.438 253 F HA 0.092 4.619 4.527 -0.000 0.000 0.356 253 F C 0.479 176.465 175.800 0.310 0.000 1.099 253 F CA -0.850 57.333 58.000 0.305 0.000 1.185 253 F CB 0.555 39.712 39.000 0.262 0.000 1.115 253 F HN 0.353 nan 8.300 nan 0.000 0.526 254 L N 5.611 127.037 121.223 0.338 0.000 2.485 254 L HA 0.207 4.547 4.340 -0.000 0.000 0.279 254 L C -0.251 176.637 176.870 0.030 0.000 1.124 254 L CA 0.099 54.894 54.840 -0.075 0.000 0.888 254 L CB -0.251 41.771 42.059 -0.062 0.000 1.217 254 L HN 0.345 nan 8.230 nan 0.000 0.464 255 V N 4.384 124.297 119.914 -0.002 0.000 2.694 255 V HA -0.037 4.083 4.120 -0.000 0.000 0.306 255 V C 0.398 176.495 176.094 0.004 0.000 1.054 255 V CA -0.137 62.196 62.300 0.054 0.000 1.161 255 V CB 0.664 32.530 31.823 0.073 0.000 0.916 255 V HN 0.766 nan 8.190 nan 0.000 0.490 256 D N 4.351 124.749 120.400 -0.003 0.000 2.365 256 D HA 0.251 4.891 4.640 -0.000 0.000 0.237 256 D C 0.511 176.737 176.300 -0.123 0.000 1.190 256 D CA -0.041 53.923 54.000 -0.060 0.000 0.867 256 D CB 0.735 41.487 40.800 -0.080 0.000 1.050 256 D HN 0.451 nan 8.370 nan 0.000 0.491 257 L N 3.112 124.281 121.223 -0.090 0.000 2.667 257 L HA 0.077 4.417 4.340 -0.000 0.000 0.232 257 L C 2.024 178.770 176.870 -0.208 0.000 1.138 257 L CA -0.300 54.491 54.840 -0.081 0.000 0.921 257 L CB 0.040 42.171 42.059 0.120 0.000 1.180 257 L HN 0.335 nan 8.230 nan 0.000 0.487 258 Q N 0.680 120.354 119.800 -0.209 0.000 2.077 258 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 258 Q C -0.307 175.544 176.000 -0.249 0.000 0.989 258 Q CA 1.696 57.398 55.803 -0.168 0.000 0.853 258 Q CB -1.630 27.030 28.738 -0.131 0.000 0.907 258 Q HN 0.409 nan 8.270 nan 0.000 0.418 259 P HA -0.138 nan 4.420 nan 0.000 0.222 259 P C 0.366 177.449 177.300 -0.362 0.000 1.142 259 P CA 1.141 63.938 63.100 -0.505 0.000 0.788 259 P CB -0.238 31.010 31.700 -0.754 0.000 0.767 260 F N -2.765 117.181 119.950 -0.008 0.000 2.647 260 F HA 0.421 4.948 4.527 -0.000 0.000 0.300 260 F C 1.489 177.286 175.800 -0.004 0.000 1.106 260 F CA -0.288 57.708 58.000 -0.007 0.000 1.313 260 F CB -0.182 38.813 39.000 -0.008 0.000 1.007 260 F HN -0.128 nan 8.300 nan 0.000 0.536 261 G N 1.374 110.220 108.800 0.077 0.000 2.198 261 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 261 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 261 G C -0.272 174.661 174.900 0.055 0.000 1.025 261 G CA -0.005 45.126 45.100 0.052 0.000 0.769 261 G HN 0.475 nan 8.290 nan 0.000 0.507 262 Q N -0.154 119.682 119.800 0.058 0.000 2.451 262 Q HA 0.582 4.922 4.340 -0.000 0.000 0.281 262 Q C -0.635 175.380 176.000 0.025 0.000 1.099 262 Q CA -0.878 54.957 55.803 0.053 0.000 0.806 262 Q CB 1.910 30.700 28.738 0.086 0.000 1.419 262 Q HN 0.374 nan 8.270 nan 0.000 0.427 263 D N 0.055 120.466 120.400 0.019 0.000 2.487 263 D HA 0.253 4.893 4.640 -0.000 0.000 0.262 263 D C -0.587 175.715 176.300 0.005 0.000 1.130 263 D CA -0.636 53.368 54.000 0.006 0.000 1.038 263 D CB 0.808 41.613 40.800 0.008 0.000 1.142 263 D HN 0.421 nan 8.370 nan 0.000 0.575 264 N N -0.077 118.616 118.700 -0.011 0.000 2.725 264 N HA 0.208 4.948 4.740 -0.000 0.000 0.248 264 N C -2.683 172.804 175.510 -0.039 0.000 1.402 264 N CA -1.558 51.471 53.050 -0.035 0.000 0.766 264 N CB 1.121 39.567 38.487 -0.069 0.000 1.223 264 N HN 0.125 nan 8.380 nan 0.000 0.515 265 P HA 0.116 nan 4.420 nan 0.000 0.235 265 P C -0.797 176.526 177.300 0.038 0.000 1.670 265 P CA 0.113 63.224 63.100 0.019 0.000 1.017 265 P CB -0.639 31.080 31.700 0.031 0.000 1.945 266 N N 0.871 119.577 118.700 0.010 0.000 2.738 266 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 266 N C 0.463 176.075 175.510 0.171 0.000 1.047 266 N CA 0.925 54.034 53.050 0.099 0.000 0.707 266 N CB -1.246 37.372 38.487 0.217 0.000 0.937 266 N HN 0.545 nan 8.380 nan 0.000 0.545 267 E N -0.893 119.272 120.200 -0.059 0.000 2.406 267 E HA 0.132 4.482 4.350 -0.000 0.000 0.204 267 E C -0.011 176.613 176.600 0.039 0.000 0.820 267 E CA 0.204 56.665 56.400 0.101 0.000 1.136 267 E CB 0.746 30.486 29.700 0.068 0.000 1.129 267 E HN 0.069 nan 8.360 nan 0.000 0.530 268 V N 2.830 122.602 119.914 -0.236 0.000 2.350 268 V HA 0.310 4.430 4.120 -0.000 0.000 0.276 268 V C -0.814 175.090 176.094 -0.317 0.000 1.028 268 V CA -0.187 62.045 62.300 -0.113 0.000 0.860 268 V CB 0.082 31.885 31.823 -0.033 0.000 0.990 268 V HN 0.051 nan 8.190 nan 0.000 0.453 269 F N 3.393 123.442 119.950 0.165 0.000 2.579 269 F HA 0.542 5.069 4.527 -0.000 0.000 0.324 269 F C -0.368 175.576 175.800 0.239 0.000 1.058 269 F CA -1.158 56.966 58.000 0.207 0.000 0.944 269 F CB 1.693 40.822 39.000 0.215 0.000 1.245 269 F HN 0.480 nan 8.300 nan 0.000 0.477 270 Y N 1.276 121.770 120.300 0.323 0.000 2.334 270 Y HA 0.717 5.267 4.550 -0.000 0.000 0.336 270 Y C -0.764 175.211 175.900 0.126 0.000 0.960 270 Y CA -1.175 57.051 58.100 0.210 0.000 1.164 270 Y CB 1.060 39.658 38.460 0.230 0.000 1.155 270 Y HN 0.722 nan 8.280 nan 0.000 0.478 271 A N 5.929 128.564 122.820 -0.309 0.000 2.506 271 A HA 0.662 4.982 4.320 -0.000 0.000 0.320 271 A C 0.023 177.185 177.584 -0.703 0.000 1.424 271 A CA -0.126 51.513 52.037 -0.663 0.000 1.044 271 A CB -0.789 17.890 19.000 -0.535 0.000 1.140 271 A HN 0.949 nan 8.150 nan 0.000 0.538 272 A N 2.287 124.616 122.820 -0.819 0.000 2.388 272 A HA 0.457 4.777 4.320 -0.000 0.000 0.257 272 A C 0.568 178.054 177.584 -0.163 0.000 1.095 272 A CA -0.350 51.381 52.037 -0.510 0.000 0.791 272 A CB 0.245 19.167 19.000 -0.130 0.000 1.029 272 A HN 0.745 nan 8.150 nan 0.000 0.489 273 D N 0.863 121.247 120.400 -0.026 0.000 2.146 273 D HA 0.056 4.696 4.640 -0.000 0.000 0.209 273 D C 0.499 176.864 176.300 0.107 0.000 0.973 273 D CA 1.238 55.245 54.000 0.011 0.000 0.860 273 D CB 0.110 40.935 40.800 0.040 0.000 1.015 273 D HN 0.609 nan 8.370 nan 0.000 0.465 274 R N 0.463 121.057 120.500 0.157 0.000 2.771 274 R HA 0.462 4.802 4.340 -0.000 0.000 0.274 274 R C -2.175 174.223 176.300 0.165 0.000 0.987 274 R CA -1.277 54.949 56.100 0.209 0.000 0.908 274 R CB 2.214 32.617 30.300 0.172 0.000 1.213 274 R HN 0.065 nan 8.270 nan 0.000 0.468 275 P HA 0.282 nan 4.420 nan 0.000 0.282 275 P C -1.483 175.887 177.300 0.117 0.000 1.287 275 P CA -0.274 62.850 63.100 0.039 0.000 0.792 275 P CB 0.565 32.253 31.700 -0.020 0.000 1.163 276 Y N -4.101 116.177 120.300 -0.037 0.000 2.571 276 Y HA 0.645 5.195 4.550 -0.000 0.000 0.341 276 Y C -0.039 175.777 175.900 -0.141 0.000 1.076 276 Y CA -1.503 56.455 58.100 -0.237 0.000 1.029 276 Y CB 0.463 38.757 38.460 -0.277 0.000 1.308 276 Y HN 0.538 nan 8.280 nan 0.000 0.461 277 G N 1.355 110.120 108.800 -0.058 0.000 2.467 277 G HA2 0.446 4.406 3.960 -0.000 0.000 0.257 277 G HA3 0.446 4.406 3.960 -0.000 0.000 0.257 277 G C -1.730 173.211 174.900 0.068 0.000 1.227 277 G CA -0.485 44.623 45.100 0.013 0.000 0.835 277 G HN 0.703 nan 8.290 nan 0.000 0.556 278 L N 2.442 123.683 121.223 0.030 0.000 2.427 278 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 278 L C -1.141 175.742 176.870 0.022 0.000 0.989 278 L CA -0.838 54.042 54.840 0.067 0.000 0.865 278 L CB 1.409 43.508 42.059 0.067 0.000 1.209 278 L HN 0.305 nan 8.230 nan 0.000 0.430 279 I N 4.440 125.021 120.570 0.017 0.000 2.328 279 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 279 I C -0.149 175.975 176.117 0.013 0.000 1.012 279 I CA -0.071 61.234 61.300 0.008 0.000 1.195 279 I CB 1.332 39.332 38.000 0.000 0.000 1.350 279 I HN 0.552 nan 8.210 nan 0.000 0.464 280 E N 5.293 125.498 120.200 0.008 0.000 2.288 280 E HA 0.937 5.287 4.350 -0.000 0.000 0.268 280 E C -1.055 175.541 176.600 -0.006 0.000 0.885 280 E CA -1.259 55.140 56.400 -0.002 0.000 0.767 280 E CB 2.699 32.393 29.700 -0.011 0.000 1.220 280 E HN 0.578 nan 8.360 nan 0.000 0.427 281 A N 1.258 124.067 122.820 -0.017 0.000 2.586 281 A HA 0.634 4.954 4.320 -0.000 0.000 0.291 281 A C -1.199 176.355 177.584 -0.050 0.000 1.062 281 A CA -0.779 51.249 52.037 -0.016 0.000 0.666 281 A CB 1.962 20.982 19.000 0.033 0.000 1.281 281 A HN 0.411 nan 8.150 nan 0.000 0.421 282 T N 1.189 115.709 114.554 -0.057 0.000 2.792 282 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 282 T C -0.895 173.791 174.700 -0.024 0.000 0.990 282 T CA 0.002 62.047 62.100 -0.092 0.000 0.960 282 T CB 0.576 69.350 68.868 -0.156 0.000 0.939 282 T HN 0.397 nan 8.240 nan 0.000 0.439 283 I N 4.313 124.867 120.570 -0.026 0.000 2.382 283 I HA 0.345 4.515 4.170 -0.000 0.000 0.286 283 I C 0.191 176.303 176.117 -0.007 0.000 1.002 283 I CA -0.334 60.954 61.300 -0.019 0.000 1.135 283 I CB 1.504 39.442 38.000 -0.104 0.000 1.288 283 I HN 0.626 nan 8.210 nan 0.000 0.448 284 Q N 5.004 124.815 119.800 0.018 0.000 2.552 284 Q HA 0.663 5.003 4.340 -0.000 0.000 0.289 284 Q C -0.515 175.510 176.000 0.042 0.000 1.097 284 Q CA -1.250 54.576 55.803 0.039 0.000 0.812 284 Q CB 1.834 30.603 28.738 0.052 0.000 1.460 284 Q HN 0.429 nan 8.270 nan 0.000 0.452 285 R N 1.026 121.560 120.500 0.056 0.000 2.340 285 R HA 0.064 4.404 4.340 -0.000 0.000 0.300 285 R C -0.384 175.950 176.300 0.057 0.000 1.069 285 R CA -0.137 55.996 56.100 0.054 0.000 0.984 285 R CB 0.805 31.144 30.300 0.065 0.000 1.003 285 R HN 0.749 nan 8.270 nan 0.000 0.459 286 E N 2.803 123.033 120.200 0.051 0.000 2.558 286 E HA -0.043 4.307 4.350 -0.000 0.000 0.255 286 E C 0.468 177.098 176.600 0.051 0.000 0.968 286 E CA 1.269 57.699 56.400 0.050 0.000 0.939 286 E CB 0.222 29.949 29.700 0.045 0.000 0.921 286 E HN 0.889 nan 8.360 nan 0.000 0.477 287 G N 3.206 112.037 108.800 0.052 0.000 2.199 287 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 287 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 287 G C 0.210 175.148 174.900 0.063 0.000 0.982 287 G CA 0.343 45.475 45.100 0.052 0.000 0.632 287 G HN 0.883 nan 8.290 nan 0.000 0.529 288 S N -0.142 115.602 115.700 0.073 0.000 2.603 288 S HA 0.597 5.067 4.470 -0.000 0.000 0.268 288 S C 0.544 175.205 174.600 0.102 0.000 1.317 288 S CA 0.051 58.307 58.200 0.092 0.000 1.012 288 S CB 1.597 64.859 63.200 0.104 0.000 0.926 288 S HN 0.730 nan 8.310 nan 0.000 0.539 289 R N 0.391 120.966 120.500 0.126 0.000 2.583 289 R HA 0.186 4.526 4.340 -0.000 0.000 0.274 289 R C 0.884 177.275 176.300 0.152 0.000 0.998 289 R CA 0.633 56.815 56.100 0.138 0.000 1.081 289 R CB -0.010 30.398 30.300 0.179 0.000 0.940 289 R HN 0.887 nan 8.270 nan 0.000 0.413 290 A N 2.685 125.578 122.820 0.122 0.000 2.288 290 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 290 A C 0.801 178.461 177.584 0.126 0.000 1.199 290 A CA 0.882 52.982 52.037 0.104 0.000 0.891 290 A CB 0.193 19.230 19.000 0.062 0.000 0.923 290 A HN 0.881 nan 8.150 nan 0.000 0.500 291 D N -0.778 119.716 120.400 0.157 0.000 2.957 291 D HA 0.402 5.042 4.640 -0.000 0.000 0.352 291 D C -0.169 176.263 176.300 0.220 0.000 1.352 291 D CA -0.515 53.590 54.000 0.174 0.000 0.831 291 D CB -0.670 40.188 40.800 0.097 0.000 1.147 291 D HN 0.585 nan 8.370 nan 0.000 0.467 292 H N 0.518 119.755 119.070 0.278 0.000 3.001 292 H HA 0.201 4.757 4.556 -0.000 0.000 0.334 292 H C -1.437 173.975 175.328 0.140 0.000 1.034 292 H CA -0.400 55.758 56.048 0.184 0.000 1.420 292 H CB 1.627 31.472 29.762 0.138 0.000 1.405 292 H HN 0.041 nan 8.280 nan 0.000 0.593 293 P HA -0.196 nan 4.420 nan 0.000 0.216 293 P C 1.653 179.007 177.300 0.091 0.000 1.150 293 P CA 1.197 64.296 63.100 -0.002 0.000 0.843 293 P CB 0.076 31.712 31.700 -0.108 0.000 0.787 294 I N -1.948 118.741 120.570 0.197 0.000 2.502 294 I HA -0.208 3.962 4.170 -0.000 0.000 0.258 294 I C 1.112 177.090 176.117 -0.231 0.000 1.172 294 I CA 1.337 62.573 61.300 -0.105 0.000 1.430 294 I CB -0.211 37.574 38.000 -0.359 0.000 1.086 294 I HN 0.021 nan 8.210 nan 0.000 0.440 295 W N -0.409 120.949 121.300 0.096 0.000 3.077 295 W HA 0.034 4.694 4.660 -0.000 0.000 0.245 295 W C 2.253 178.788 176.519 0.026 0.000 1.316 295 W CA -0.167 57.204 57.345 0.043 0.000 1.537 295 W CB 0.016 29.506 29.460 0.050 0.000 1.131 295 W HN -0.003 nan 8.180 nan 0.000 0.695 296 S N -0.617 115.188 115.700 0.174 0.000 2.505 296 S HA 0.136 4.606 4.470 -0.000 0.000 0.216 296 S C 0.958 175.589 174.600 0.052 0.000 1.018 296 S CA 0.687 58.952 58.200 0.108 0.000 0.911 296 S CB -0.725 62.523 63.200 0.080 0.000 0.818 296 S HN 0.474 nan 8.310 nan 0.000 0.497 297 N N 0.000 118.711 118.700 0.019 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 297 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667