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 2yzc_1_B 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 -0.004 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 1.652 122.049 120.400 -0.004 0.000 2.185 12 K HA 0.835 5.154 4.320 -0.002 0.000 0.269 12 K C -0.481 176.115 176.600 -0.006 0.000 0.987 12 K CA -0.519 55.765 56.287 -0.005 0.000 0.865 12 K CB 1.465 33.962 32.500 -0.005 0.000 1.090 12 K HN 0.688 nan 8.250 nan 0.000 0.450 13 V N 1.939 121.849 119.914 -0.006 0.000 2.667 13 V HA 0.669 4.788 4.120 -0.002 0.000 0.308 13 V C -0.530 175.557 176.094 -0.011 0.000 1.048 13 V CA -0.788 61.507 62.300 -0.008 0.000 0.928 13 V CB 1.919 33.738 31.823 -0.007 0.000 1.004 13 V HN 0.656 nan 8.190 nan 0.000 0.444 14 V N 4.527 124.432 119.914 -0.015 0.000 2.789 14 V HA 0.421 4.540 4.120 -0.002 0.000 0.311 14 V C -0.306 175.768 176.094 -0.034 0.000 1.073 14 V CA -0.694 61.594 62.300 -0.021 0.000 0.921 14 V CB 2.139 33.951 31.823 -0.019 0.000 1.009 14 V HN 0.710 nan 8.190 nan 0.000 0.426 15 L N 3.850 125.044 121.223 -0.049 0.000 2.361 15 L HA 0.534 4.873 4.340 -0.002 0.000 0.278 15 L C 0.911 177.733 176.870 -0.081 0.000 1.113 15 L CA 0.469 55.254 54.840 -0.092 0.000 0.849 15 L CB 0.620 42.598 42.059 -0.135 0.000 1.155 15 L HN 0.894 nan 8.230 nan 0.000 0.452 16 G N 3.986 112.739 108.800 -0.078 0.000 2.882 16 G HA2 0.214 4.173 3.960 -0.002 0.000 0.164 16 G HA3 0.214 4.173 3.960 -0.002 0.000 0.164 16 G C -0.605 174.261 174.900 -0.057 0.000 1.429 16 G CA -0.523 44.545 45.100 -0.053 0.000 1.059 16 G HN 0.663 nan 8.290 nan 0.000 0.581 17 Q N 0.316 120.096 119.800 -0.033 0.000 2.349 17 Q HA 0.294 4.634 4.340 -0.002 0.000 0.287 17 Q C -0.473 175.513 176.000 -0.022 0.000 1.044 17 Q CA 0.644 56.436 55.803 -0.018 0.000 0.918 17 Q CB 0.456 29.189 28.738 -0.009 0.000 1.242 17 Q HN 0.663 nan 8.270 nan 0.000 0.405 18 N N 0.062 118.770 118.700 0.012 0.000 2.598 18 N HA 0.373 5.112 4.740 -0.002 0.000 0.263 18 N C -1.918 173.663 175.510 0.119 0.000 1.254 18 N CA -0.931 52.145 53.050 0.044 0.000 0.863 18 N CB 1.481 39.956 38.487 -0.021 0.000 1.586 18 N HN 0.583 nan 8.380 nan 0.000 0.491 19 Q N -0.724 119.144 119.800 0.112 0.000 2.527 19 Q HA 0.523 4.862 4.340 -0.002 0.000 0.280 19 Q C -1.911 174.135 176.000 0.076 0.000 0.977 19 Q CA -1.104 54.749 55.803 0.084 0.000 0.837 19 Q CB 1.846 30.558 28.738 -0.044 0.000 1.454 19 Q HN 0.813 nan 8.270 nan 0.000 0.387 20 Y N -1.255 118.907 120.300 -0.229 0.000 2.624 20 Y HA 0.899 5.448 4.550 -0.001 0.000 0.334 20 Y C -0.711 175.012 175.900 -0.294 0.000 1.155 20 Y CA -0.033 57.915 58.100 -0.253 0.000 1.046 20 Y CB 1.442 39.723 38.460 -0.299 0.000 1.316 20 Y HN 1.118 nan 8.280 nan 0.000 0.457 21 G N 1.630 110.088 108.800 -0.570 0.000 2.356 21 G HA2 0.397 4.356 3.960 -0.002 0.000 0.281 21 G HA3 0.397 4.356 3.960 -0.002 0.000 0.281 21 G C -2.171 172.552 174.900 -0.296 0.000 1.246 21 G CA -1.182 43.544 45.100 -0.623 0.000 0.889 21 G HN 0.630 nan 8.290 nan 0.000 0.486 22 K N 0.279 120.527 120.400 -0.252 0.000 2.235 22 K HA 0.786 5.105 4.320 -0.002 0.000 0.266 22 K C 0.008 176.534 176.600 -0.122 0.000 0.980 22 K CA 0.173 56.377 56.287 -0.138 0.000 0.849 22 K CB 1.265 33.709 32.500 -0.093 0.000 1.098 22 K HN 0.986 nan 8.250 nan 0.000 0.445 23 A N 3.495 126.264 122.820 -0.085 0.000 2.325 23 A HA 0.440 4.759 4.320 -0.002 0.000 0.333 23 A C -0.837 176.728 177.584 -0.031 0.000 1.155 23 A CA -0.414 51.582 52.037 -0.068 0.000 0.814 23 A CB 0.198 19.160 19.000 -0.064 0.000 1.206 23 A HN 0.934 nan 8.150 nan 0.000 0.482 24 E N -0.166 120.022 120.200 -0.021 0.000 2.230 24 E HA -0.129 4.220 4.350 -0.002 0.000 0.206 24 E C -0.836 175.782 176.600 0.030 0.000 1.309 24 E CA 0.405 56.813 56.400 0.012 0.000 0.697 24 E CB -1.543 28.171 29.700 0.023 0.000 1.146 24 E HN 0.386 nan 8.360 nan 0.000 0.363 25 V N 2.254 122.175 119.914 0.011 0.000 2.372 25 V HA 0.110 4.229 4.120 -0.002 0.000 0.261 25 V C 0.873 176.996 176.094 0.048 0.000 1.055 25 V CA -0.177 62.134 62.300 0.018 0.000 0.930 25 V CB 0.873 32.641 31.823 -0.092 0.000 1.031 25 V HN 0.202 nan 8.190 nan 0.000 0.479 26 R N 5.193 125.771 120.500 0.130 0.000 2.248 26 R HA 0.392 4.731 4.340 -0.002 0.000 0.328 26 R C -0.675 175.756 176.300 0.218 0.000 1.067 26 R CA -0.372 55.826 56.100 0.163 0.000 0.924 26 R CB 1.097 31.489 30.300 0.153 0.000 1.013 26 R HN 0.464 nan 8.270 nan 0.000 0.454 27 L N 3.916 125.238 121.223 0.164 0.000 2.385 27 L HA 0.504 4.843 4.340 -0.002 0.000 0.273 27 L C -1.239 175.718 176.870 0.144 0.000 0.990 27 L CA -0.764 54.190 54.840 0.191 0.000 0.821 27 L CB 2.283 44.360 42.059 0.030 0.000 1.279 27 L HN 0.211 nan 8.230 nan 0.000 0.412 28 V N 4.997 124.990 119.914 0.130 0.000 2.443 28 V HA 0.419 4.538 4.120 -0.002 0.000 0.293 28 V C -0.454 175.645 176.094 0.009 0.000 1.021 28 V CA -0.725 61.602 62.300 0.045 0.000 0.848 28 V CB 1.880 33.697 31.823 -0.009 0.000 0.998 28 V HN 0.758 nan 8.190 nan 0.000 0.424 29 K N 4.772 125.153 120.400 -0.032 0.000 2.339 29 K HA 0.628 4.947 4.320 -0.002 0.000 0.264 29 K C -1.173 175.320 176.600 -0.178 0.000 0.986 29 K CA -0.310 55.929 56.287 -0.080 0.000 0.866 29 K CB 1.554 33.996 32.500 -0.096 0.000 1.103 29 K HN 0.390 nan 8.250 nan 0.000 0.441 30 V N 4.118 123.931 119.914 -0.169 0.000 2.427 30 V HA 0.379 4.498 4.120 -0.002 0.000 0.286 30 V C -0.242 175.723 176.094 -0.215 0.000 1.034 30 V CA -0.679 61.495 62.300 -0.210 0.000 0.893 30 V CB 1.685 33.391 31.823 -0.196 0.000 0.982 30 V HN 0.837 nan 8.190 nan 0.000 0.452 31 T N 5.795 120.222 114.554 -0.212 0.000 2.753 31 T HA 0.435 4.784 4.350 -0.002 0.000 0.297 31 T C 0.348 174.918 174.700 -0.217 0.000 0.981 31 T CA -0.515 61.474 62.100 -0.185 0.000 0.956 31 T CB 0.247 69.027 68.868 -0.147 0.000 0.936 31 T HN 0.829 nan 8.240 nan 0.000 0.463 32 R N 1.629 121.973 120.500 -0.259 0.000 2.711 32 R HA 0.240 4.579 4.340 -0.002 0.000 0.350 32 R C 0.452 176.682 176.300 -0.117 0.000 1.146 32 R CA -0.615 55.287 56.100 -0.330 0.000 1.190 32 R CB -0.685 29.159 30.300 -0.760 0.000 1.312 32 R HN 0.400 nan 8.270 nan 0.000 0.635 33 N N -0.161 118.504 118.700 -0.058 0.000 2.331 33 N HA -0.117 4.622 4.740 -0.002 0.000 0.180 33 N C 0.443 175.961 175.510 0.013 0.000 1.019 33 N CA 1.307 54.343 53.050 -0.024 0.000 0.881 33 N CB 0.134 38.606 38.487 -0.024 0.000 0.972 33 N HN 0.496 nan 8.380 nan 0.000 0.435 34 T N -5.074 109.508 114.554 0.047 0.000 2.807 34 T HA 0.741 5.090 4.350 -0.002 0.000 0.277 34 T C 0.918 175.714 174.700 0.160 0.000 1.006 34 T CA -0.505 61.642 62.100 0.077 0.000 1.006 34 T CB 1.250 70.156 68.868 0.063 0.000 1.274 34 T HN 0.025 nan 8.240 nan 0.000 0.569 35 A N -0.129 122.768 122.820 0.129 0.000 2.119 35 A HA 0.200 4.519 4.320 -0.002 0.000 0.217 35 A C 1.570 179.239 177.584 0.143 0.000 1.153 35 A CA 0.569 52.685 52.037 0.130 0.000 0.692 35 A CB -0.608 18.421 19.000 0.048 0.000 0.799 35 A HN 0.626 nan 8.150 nan 0.000 0.458 36 R N 1.555 122.150 120.500 0.157 0.000 2.608 36 R HA 0.197 4.536 4.340 -0.002 0.000 0.277 36 R C -0.605 175.867 176.300 0.287 0.000 1.341 36 R CA -0.124 56.067 56.100 0.151 0.000 1.199 36 R CB -1.240 29.115 30.300 0.092 0.000 1.156 36 R HN 0.641 nan 8.270 nan 0.000 0.558 37 H N 1.657 120.833 119.070 0.177 0.000 2.690 37 H HA 0.149 4.704 4.556 -0.002 0.000 0.365 37 H C -0.102 175.373 175.328 0.244 0.000 1.142 37 H CA -0.277 55.895 56.048 0.207 0.000 1.417 37 H CB 1.056 30.996 29.762 0.297 0.000 1.446 37 H HN 0.411 nan 8.280 nan 0.000 0.599 38 E N 2.085 122.389 120.200 0.174 0.000 2.288 38 E HA 0.347 4.697 4.350 -0.002 0.000 0.268 38 E C -0.577 175.907 176.600 -0.194 0.000 0.885 38 E CA -0.780 55.636 56.400 0.026 0.000 0.767 38 E CB 2.796 32.487 29.700 -0.015 0.000 1.220 38 E HN 0.345 nan 8.360 nan 0.000 0.427 39 I N 1.789 122.157 120.570 -0.337 0.000 2.465 39 I HA 0.288 4.457 4.170 -0.002 0.000 0.291 39 I C -0.286 175.687 176.117 -0.240 0.000 1.014 39 I CA -0.548 60.478 61.300 -0.457 0.000 1.093 39 I CB 1.682 39.119 38.000 -0.938 0.000 1.267 39 I HN 0.340 nan 8.210 nan 0.000 0.431 40 Q N 3.855 123.536 119.800 -0.198 0.000 2.310 40 Q HA 0.370 4.709 4.340 -0.002 0.000 0.270 40 Q C -1.293 174.711 176.000 0.005 0.000 1.025 40 Q CA -0.663 55.093 55.803 -0.079 0.000 0.772 40 Q CB 2.840 31.468 28.738 -0.185 0.000 1.253 40 Q HN 0.391 nan 8.270 nan 0.000 0.450 41 D N 3.766 124.233 120.400 0.112 0.000 2.481 41 D HA 0.492 5.131 4.640 -0.002 0.000 0.246 41 D C -1.345 175.041 176.300 0.144 0.000 1.109 41 D CA -0.249 53.888 54.000 0.229 0.000 0.845 41 D CB 0.867 42.005 40.800 0.563 0.000 1.160 41 D HN 0.452 nan 8.370 nan 0.000 0.534 42 L N 2.792 124.076 121.223 0.101 0.000 2.350 42 L HA 0.529 4.868 4.340 -0.002 0.000 0.260 42 L C 0.061 176.964 176.870 0.054 0.000 1.015 42 L CA -0.995 53.815 54.840 -0.049 0.000 0.821 42 L CB 2.416 44.407 42.059 -0.113 0.000 1.370 42 L HN 0.278 nan 8.230 nan 0.000 0.416 43 N N 0.742 119.419 118.700 -0.037 0.000 2.524 43 N HA 0.493 5.232 4.740 -0.002 0.000 0.261 43 N C -1.629 173.865 175.510 -0.028 0.000 0.998 43 N CA -0.342 52.744 53.050 0.060 0.000 0.915 43 N CB 1.652 40.228 38.487 0.148 0.000 1.187 43 N HN 0.247 nan 8.380 nan 0.000 0.507 44 V N 2.228 122.132 119.914 -0.016 0.000 2.483 44 V HA 0.486 4.605 4.120 -0.002 0.000 0.295 44 V C 0.208 176.283 176.094 -0.031 0.000 1.035 44 V CA -0.314 61.974 62.300 -0.020 0.000 0.896 44 V CB 1.704 33.532 31.823 0.009 0.000 0.986 44 V HN 0.550 nan 8.190 nan 0.000 0.447 45 T N 2.904 117.435 114.554 -0.039 0.000 2.848 45 T HA 0.496 4.845 4.350 -0.002 0.000 0.285 45 T C -0.557 174.081 174.700 -0.103 0.000 0.995 45 T CA -0.413 61.638 62.100 -0.081 0.000 0.970 45 T CB 1.574 70.381 68.868 -0.101 0.000 0.976 45 T HN 0.705 nan 8.240 nan 0.000 0.441 46 S N 3.146 118.741 115.700 -0.174 0.000 2.561 46 S HA 0.576 5.045 4.470 -0.002 0.000 0.303 46 S C -1.346 172.927 174.600 -0.544 0.000 1.110 46 S CA -0.614 57.406 58.200 -0.299 0.000 1.034 46 S CB 0.808 63.978 63.200 -0.050 0.000 1.010 46 S HN 0.668 nan 8.310 nan 0.000 0.482 47 Q N 3.626 122.921 119.800 -0.841 0.000 2.305 47 Q HA 0.521 4.860 4.340 -0.002 0.000 0.271 47 Q C -1.241 174.266 176.000 -0.822 0.000 1.046 47 Q CA -0.674 54.687 55.803 -0.737 0.000 0.798 47 Q CB 2.232 30.662 28.738 -0.513 0.000 1.286 47 Q HN 0.634 nan 8.270 nan 0.000 0.435 48 L N 1.723 122.559 121.223 -0.647 0.000 2.344 48 L HA 0.673 5.012 4.340 -0.002 0.000 0.272 48 L C -0.159 176.753 176.870 0.070 0.000 1.035 48 L CA -0.831 53.837 54.840 -0.286 0.000 0.807 48 L CB 1.245 43.207 42.059 -0.162 0.000 1.237 48 L HN 0.421 nan 8.230 nan 0.000 0.442 49 R N 0.404 121.037 120.500 0.221 0.000 2.744 49 R HA 0.833 5.172 4.340 -0.002 0.000 0.279 49 R C -0.313 176.135 176.300 0.246 0.000 0.977 49 R CA -0.502 55.781 56.100 0.305 0.000 0.906 49 R CB 2.305 32.660 30.300 0.092 0.000 1.197 49 R HN 0.885 nan 8.270 nan 0.000 0.463 50 G N 0.784 109.620 108.800 0.061 0.000 2.455 50 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.223 50 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.223 50 G C -1.754 172.861 174.900 -0.474 0.000 1.226 50 G CA -0.732 44.216 45.100 -0.254 0.000 0.948 50 G HN 0.517 nan 8.290 nan 0.000 0.478 51 D N 0.345 120.418 120.400 -0.545 0.000 2.453 51 D HA 0.537 5.176 4.640 -0.002 0.000 0.223 51 D C -0.131 175.894 176.300 -0.457 0.000 1.183 51 D CA -0.406 53.382 54.000 -0.355 0.000 0.933 51 D CB -0.464 40.245 40.800 -0.152 0.000 1.038 51 D HN 0.224 nan 8.370 nan 0.000 0.513 52 F N 1.820 121.856 119.950 0.143 0.000 2.791 52 F HA 0.197 4.723 4.527 -0.002 0.000 0.308 52 F C 1.790 177.697 175.800 0.179 0.000 1.138 52 F CA -0.627 57.458 58.000 0.142 0.000 1.294 52 F CB 0.564 39.664 39.000 0.167 0.000 0.975 52 F HN 0.251 nan 8.300 nan 0.000 0.512 53 E N 1.962 122.274 120.200 0.187 0.000 2.049 53 E HA -0.242 4.107 4.350 -0.002 0.000 0.198 53 E C 2.326 178.998 176.600 0.119 0.000 1.007 53 E CA 1.981 58.453 56.400 0.120 0.000 0.809 53 E CB -0.124 29.604 29.700 0.045 0.000 0.749 53 E HN 0.323 nan 8.360 nan 0.000 0.450 54 A N 0.475 123.326 122.820 0.053 0.000 1.972 54 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 54 A C 2.385 179.951 177.584 -0.030 0.000 1.169 54 A CA 1.942 53.969 52.037 -0.017 0.000 0.635 54 A CB -0.898 18.040 19.000 -0.104 0.000 0.810 54 A HN 0.402 nan 8.150 nan 0.000 0.446 55 A N -0.776 122.036 122.820 -0.012 0.000 1.933 55 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 55 A C 1.934 179.406 177.584 -0.188 0.000 1.175 55 A CA 1.907 53.861 52.037 -0.138 0.000 0.628 55 A CB -0.700 18.172 19.000 -0.214 0.000 0.814 55 A HN 0.673 nan 8.150 nan 0.000 0.444 56 H N -0.650 118.389 119.070 -0.052 0.000 2.355 56 H HA -0.018 4.537 4.556 -0.002 0.000 0.303 56 H C 2.587 177.890 175.328 -0.042 0.000 1.061 56 H CA 1.995 58.015 56.048 -0.047 0.000 1.368 56 H CB -0.267 29.482 29.762 -0.022 0.000 1.412 56 H HN 0.621 nan 8.280 nan 0.000 0.523 57 T N -2.605 112.005 114.554 0.093 0.000 3.043 57 T HA 0.203 4.552 4.350 -0.002 0.000 0.263 57 T C 1.798 176.496 174.700 -0.004 0.000 1.094 57 T CA 0.770 62.891 62.100 0.034 0.000 1.127 57 T CB 0.094 68.976 68.868 0.024 0.000 0.905 57 T HN 0.319 nan 8.240 nan 0.000 0.490 58 A N -0.042 122.764 122.820 -0.024 0.000 2.340 58 A HA 0.701 5.020 4.320 -0.002 0.000 0.213 58 A C 1.782 179.327 177.584 -0.066 0.000 1.299 58 A CA 0.503 52.513 52.037 -0.045 0.000 0.994 58 A CB -0.143 18.827 19.000 -0.051 0.000 1.132 58 A HN 1.315 nan 8.150 nan 0.000 0.519 59 G N 0.448 109.196 108.800 -0.087 0.000 2.147 59 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 59 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 59 G C -0.200 174.625 174.900 -0.124 0.000 1.005 59 G CA 0.352 45.383 45.100 -0.114 0.000 0.713 59 G HN 0.624 nan 8.290 nan 0.000 0.515 60 D N 0.398 120.720 120.400 -0.129 0.000 2.336 60 D HA 0.271 4.910 4.640 -0.002 0.000 0.249 60 D C 1.156 177.342 176.300 -0.190 0.000 1.213 60 D CA -0.535 53.374 54.000 -0.152 0.000 0.870 60 D CB 0.108 40.810 40.800 -0.163 0.000 1.076 60 D HN 0.140 nan 8.370 nan 0.000 0.483 61 N N 3.118 121.713 118.700 -0.175 0.000 2.314 61 N HA 0.034 4.773 4.740 -0.002 0.000 0.200 61 N C 1.253 176.649 175.510 -0.191 0.000 1.135 61 N CA 0.064 53.007 53.050 -0.179 0.000 0.835 61 N CB 0.605 39.009 38.487 -0.138 0.000 0.989 61 N HN 0.491 nan 8.380 nan 0.000 0.478 62 A N 0.511 123.165 122.820 -0.277 0.000 1.986 62 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 62 A C 1.406 178.718 177.584 -0.452 0.000 1.171 62 A CA 1.375 53.209 52.037 -0.338 0.000 0.640 62 A CB -0.390 18.341 19.000 -0.449 0.000 0.811 62 A HN 0.292 nan 8.150 nan 0.000 0.451 63 H N -1.537 117.184 119.070 -0.582 0.000 2.551 63 H HA 0.249 4.804 4.556 -0.001 0.000 0.271 63 H C -0.021 175.266 175.328 -0.068 0.000 0.984 63 H CA -0.150 55.295 56.048 -1.006 0.000 1.164 63 H CB -0.163 28.907 29.762 -1.154 0.000 1.437 63 H HN 0.176 nan 8.280 nan 0.000 0.550 64 V N 2.813 122.739 119.914 0.019 0.000 2.326 64 V HA 0.025 4.144 4.120 -0.002 0.000 0.249 64 V C 0.519 176.675 176.094 0.103 0.000 1.114 64 V CA -0.390 61.888 62.300 -0.037 0.000 1.028 64 V CB 0.304 31.952 31.823 -0.292 0.000 1.170 64 V HN -0.049 nan 8.190 nan 0.000 0.494 65 V N 5.367 125.423 119.914 0.236 0.000 2.425 65 V HA 0.198 4.317 4.120 -0.002 0.000 0.276 65 V C 1.227 177.402 176.094 0.135 0.000 1.017 65 V CA 0.015 62.377 62.300 0.102 0.000 1.062 65 V CB 0.446 32.187 31.823 -0.138 0.000 0.997 65 V HN 0.949 nan 8.190 nan 0.000 0.476 66 A N 4.648 127.529 122.820 0.100 0.000 2.587 66 A HA 0.142 4.461 4.320 -0.002 0.000 0.235 66 A C 1.727 179.344 177.584 0.054 0.000 1.044 66 A CA 0.633 52.720 52.037 0.082 0.000 0.754 66 A CB 0.039 19.077 19.000 0.063 0.000 0.968 66 A HN 1.165 nan 8.150 nan 0.000 0.509 67 T N -0.520 114.060 114.554 0.044 0.000 2.915 67 T HA -0.170 4.179 4.350 -0.002 0.000 0.269 67 T C 1.229 175.923 174.700 -0.011 0.000 1.071 67 T CA 1.841 63.917 62.100 -0.040 0.000 1.132 67 T CB -0.381 68.463 68.868 -0.039 0.000 0.878 67 T HN 0.732 nan 8.240 nan 0.000 0.479 68 D N 1.110 121.525 120.400 0.025 0.000 2.144 68 D HA -0.090 4.549 4.640 -0.002 0.000 0.199 68 D C 2.140 178.480 176.300 0.067 0.000 0.984 68 D CA 1.491 55.518 54.000 0.045 0.000 0.834 68 D CB -0.396 40.432 40.800 0.047 0.000 0.955 68 D HN 0.390 nan 8.370 nan 0.000 0.465 69 T N -0.251 114.349 114.554 0.077 0.000 2.821 69 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 69 T C 1.854 176.639 174.700 0.141 0.000 1.046 69 T CA 0.993 63.164 62.100 0.119 0.000 1.139 69 T CB -0.194 68.767 68.868 0.155 0.000 0.871 69 T HN 0.285 nan 8.240 nan 0.000 0.454 70 Q N 0.621 120.473 119.800 0.086 0.000 2.124 70 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 70 Q C 2.407 178.444 176.000 0.062 0.000 0.977 70 Q CA 1.124 56.978 55.803 0.085 0.000 0.850 70 Q CB -0.151 28.464 28.738 -0.205 0.000 0.901 70 Q HN 0.439 nan 8.270 nan 0.000 0.429 71 K N 0.809 121.228 120.400 0.031 0.000 2.002 71 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 71 K C 1.635 178.291 176.600 0.093 0.000 1.048 71 K CA 1.436 57.745 56.287 0.038 0.000 0.930 71 K CB 0.025 32.581 32.500 0.093 0.000 0.714 71 K HN 0.133 nan 8.250 nan 0.000 0.438 72 N N 0.393 119.175 118.700 0.136 0.000 2.149 72 N HA -0.125 4.614 4.740 -0.002 0.000 0.188 72 N C 1.686 177.239 175.510 0.071 0.000 1.019 72 N CA 1.794 54.943 53.050 0.164 0.000 0.857 72 N CB -0.725 37.832 38.487 0.117 0.000 0.997 72 N HN 0.284 nan 8.380 nan 0.000 0.426 73 T N 1.005 115.534 114.554 -0.041 0.000 2.746 73 T HA -0.049 4.300 4.350 -0.002 0.000 0.267 73 T C 2.199 176.653 174.700 -0.411 0.000 1.039 73 T CA 0.773 62.675 62.100 -0.331 0.000 1.142 73 T CB -0.352 68.263 68.868 -0.422 0.000 0.866 73 T HN -0.022 nan 8.240 nan 0.000 0.444 74 V N 0.464 120.236 119.914 -0.237 0.000 2.255 74 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 74 V C 2.179 178.260 176.094 -0.021 0.000 1.051 74 V CA 1.727 63.917 62.300 -0.182 0.000 1.018 74 V CB -0.789 30.876 31.823 -0.264 0.000 0.641 74 V HN 0.477 nan 8.190 nan 0.000 0.445 75 Y N 0.468 120.827 120.300 0.098 0.000 2.242 75 Y HA -0.078 4.471 4.550 -0.002 0.000 0.291 75 Y C 2.493 178.473 175.900 0.132 0.000 1.137 75 Y CA 1.064 59.231 58.100 0.113 0.000 1.181 75 Y CB -1.079 37.421 38.460 0.067 0.000 0.989 75 Y HN 0.186 nan 8.280 nan 0.000 0.527 76 A N -0.343 122.619 122.820 0.237 0.000 1.902 76 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 76 A C 2.170 179.966 177.584 0.352 0.000 1.181 76 A CA 1.344 53.514 52.037 0.222 0.000 0.623 76 A CB -1.292 17.793 19.000 0.142 0.000 0.818 76 A HN 0.509 nan 8.150 nan 0.000 0.443 77 F N -0.154 119.832 119.950 0.060 0.000 2.186 77 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 77 F C 2.829 178.801 175.800 0.287 0.000 1.090 77 F CA 0.287 58.339 58.000 0.086 0.000 1.307 77 F CB -0.052 38.910 39.000 -0.063 0.000 1.019 77 F HN 0.324 nan 8.300 nan 0.000 0.489 78 A N 0.468 123.611 122.820 0.538 0.000 1.978 78 A HA -0.271 4.048 4.320 -0.002 0.000 0.220 78 A C 1.967 179.716 177.584 0.276 0.000 1.170 78 A CA 1.733 53.998 52.037 0.381 0.000 0.636 78 A CB -0.699 18.439 19.000 0.231 0.000 0.810 78 A HN 0.283 nan 8.150 nan 0.000 0.448 79 R N 0.800 121.433 120.500 0.222 0.000 2.127 79 R HA -0.141 4.198 4.340 -0.002 0.000 0.238 79 R C 0.925 177.278 176.300 0.089 0.000 1.134 79 R CA 2.060 58.237 56.100 0.128 0.000 0.975 79 R CB -0.582 29.785 30.300 0.111 0.000 0.865 79 R HN 0.513 nan 8.270 nan 0.000 0.447 80 D N -0.272 120.195 120.400 0.111 0.000 2.363 80 D HA 0.117 4.757 4.640 -0.002 0.000 0.220 80 D C 0.674 177.011 176.300 0.063 0.000 0.994 80 D CA 1.219 55.253 54.000 0.057 0.000 0.890 80 D CB 0.032 40.840 40.800 0.014 0.000 0.906 80 D HN 0.452 nan 8.370 nan 0.000 0.530 81 G N 1.166 110.036 108.800 0.116 0.000 2.781 81 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.683 81 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.683 81 G C -0.652 174.354 174.900 0.177 0.000 1.390 81 G CA -0.454 44.646 45.100 -0.000 0.000 0.850 81 G HN 0.215 nan 8.290 nan 0.000 0.557 82 F N -2.639 117.287 119.950 -0.040 0.000 2.628 82 F HA 0.827 5.353 4.527 -0.002 0.000 0.309 82 F C 0.797 176.593 175.800 -0.006 0.000 1.108 82 F CA -0.437 57.566 58.000 0.005 0.000 0.971 82 F CB 0.789 39.813 39.000 0.041 0.000 1.279 82 F HN 1.218 nan 8.300 nan 0.000 0.441 83 A N 1.220 124.128 122.820 0.147 0.000 1.877 83 A HA 0.287 4.606 4.320 -0.002 0.000 0.216 83 A C 1.012 178.675 177.584 0.132 0.000 1.186 83 A CA 2.087 54.177 52.037 0.088 0.000 0.620 83 A CB -0.821 18.245 19.000 0.110 0.000 0.822 83 A HN 1.146 nan 8.150 nan 0.000 0.443 84 T N -6.550 108.148 114.554 0.240 0.000 2.841 84 T HA 0.455 4.804 4.350 -0.002 0.000 0.296 84 T C 0.622 175.476 174.700 0.257 0.000 1.166 84 T CA 0.228 62.464 62.100 0.227 0.000 1.007 84 T CB 1.102 70.098 68.868 0.214 0.000 1.253 84 T HN -0.028 nan 8.240 nan 0.000 0.511 85 T N 0.790 115.418 114.554 0.123 0.000 2.746 85 T HA -0.060 4.289 4.350 -0.002 0.000 0.267 85 T C 1.640 176.295 174.700 -0.076 0.000 1.039 85 T CA 1.926 64.034 62.100 0.012 0.000 1.142 85 T CB -0.429 68.393 68.868 -0.076 0.000 0.866 85 T HN 0.758 nan 8.240 nan 0.000 0.444 86 E N 1.043 121.096 120.200 -0.245 0.000 2.077 86 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 86 E C 2.173 178.610 176.600 -0.272 0.000 0.989 86 E CA 0.989 57.104 56.400 -0.475 0.000 0.800 86 E CB -0.165 28.711 29.700 -1.372 0.000 0.746 86 E HN 0.577 nan 8.360 nan 0.000 0.452 87 E N -0.467 119.673 120.200 -0.099 0.000 2.153 87 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 87 E C 1.705 178.331 176.600 0.044 0.000 0.988 87 E CA 0.802 57.230 56.400 0.045 0.000 0.811 87 E CB -0.112 29.685 29.700 0.161 0.000 0.746 87 E HN 0.259 nan 8.360 nan 0.000 0.466 88 F N 1.102 120.966 119.950 -0.144 0.000 2.113 88 F HA -0.083 4.443 4.527 -0.002 0.000 0.297 88 F C 1.894 177.559 175.800 -0.225 0.000 1.103 88 F CA 1.161 59.001 58.000 -0.266 0.000 1.248 88 F CB -0.198 38.401 39.000 -0.667 0.000 0.999 88 F HN -0.016 nan 8.300 nan 0.000 0.475 89 L N -0.462 120.638 121.223 -0.206 0.000 2.141 89 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 89 L C 2.459 179.145 176.870 -0.307 0.000 1.094 89 L CA 0.946 55.629 54.840 -0.262 0.000 0.763 89 L CB -0.787 41.209 42.059 -0.106 0.000 0.908 89 L HN 0.205 nan 8.230 nan 0.000 0.437 90 L N -0.422 120.670 121.223 -0.218 0.000 2.046 90 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 90 L C 2.883 179.608 176.870 -0.243 0.000 1.077 90 L CA 1.252 55.978 54.840 -0.189 0.000 0.747 90 L CB -0.450 41.553 42.059 -0.094 0.000 0.896 90 L HN 0.252 nan 8.230 nan 0.000 0.432 91 R N 0.385 120.739 120.500 -0.242 0.000 2.075 91 R HA -0.153 4.186 4.340 -0.002 0.000 0.232 91 R C 2.336 178.503 176.300 -0.220 0.000 1.126 91 R CA 1.289 57.250 56.100 -0.232 0.000 0.963 91 R CB -0.184 29.966 30.300 -0.250 0.000 0.858 91 R HN 0.291 nan 8.270 nan 0.000 0.435 92 L N -0.370 120.625 121.223 -0.380 0.000 2.017 92 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 92 L C 2.614 179.059 176.870 -0.707 0.000 1.073 92 L CA 1.556 56.108 54.840 -0.479 0.000 0.745 92 L CB -0.797 40.885 42.059 -0.629 0.000 0.894 92 L HN 0.448 nan 8.230 nan 0.000 0.432 93 G N -0.224 107.894 108.800 -1.137 0.000 2.418 93 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 93 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 93 G C 1.668 176.204 174.900 -0.606 0.000 1.158 93 G CA 0.924 45.088 45.100 -1.560 0.000 0.771 93 G HN 0.296 nan 8.290 nan 0.000 0.545 94 K N -0.124 120.060 120.400 -0.361 0.000 2.026 94 K HA -0.213 4.106 4.320 -0.002 0.000 0.208 94 K C 2.229 178.733 176.600 -0.160 0.000 1.048 94 K CA 1.697 57.869 56.287 -0.191 0.000 0.929 94 K CB -0.364 32.047 32.500 -0.148 0.000 0.713 94 K HN 0.455 nan 8.250 nan 0.000 0.439 95 H N -0.477 118.437 119.070 -0.259 0.000 2.289 95 H HA -0.163 4.392 4.556 -0.002 0.000 0.296 95 H C 1.617 176.777 175.328 -0.280 0.000 1.091 95 H CA 2.557 58.438 56.048 -0.278 0.000 1.274 95 H CB -0.295 29.290 29.762 -0.294 0.000 1.364 95 H HN 0.203 nan 8.280 nan 0.000 0.490 96 F N 0.296 120.146 119.950 -0.166 0.000 2.163 96 F HA -0.105 4.421 4.527 -0.001 0.000 0.297 96 F C 2.960 178.792 175.800 0.052 0.000 1.094 96 F CA 1.656 59.660 58.000 0.007 0.000 1.290 96 F CB -1.039 38.102 39.000 0.235 0.000 1.017 96 F HN 0.408 nan 8.300 nan 0.000 0.483 97 T N -2.362 112.297 114.554 0.174 0.000 2.821 97 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 97 T C 1.683 176.369 174.700 -0.024 0.000 1.046 97 T CA 1.545 63.713 62.100 0.112 0.000 1.139 97 T CB -0.429 68.502 68.868 0.105 0.000 0.871 97 T HN 0.327 nan 8.240 nan 0.000 0.454 98 E N 0.825 120.962 120.200 -0.106 0.000 2.250 98 E HA 0.171 4.520 4.350 -0.002 0.000 0.192 98 E C 2.402 178.833 176.600 -0.282 0.000 0.986 98 E CA 0.387 56.689 56.400 -0.163 0.000 0.849 98 E CB -0.259 29.353 29.700 -0.147 0.000 0.797 98 E HN 0.657 nan 8.360 nan 0.000 0.482 99 G N 0.311 108.852 108.800 -0.432 0.000 2.598 99 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.215 99 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.215 99 G C 0.099 174.331 174.900 -1.113 0.000 1.131 99 G CA 0.229 44.862 45.100 -0.778 0.000 0.785 99 G HN 0.003 nan 8.290 nan 0.000 0.539 100 F N -0.060 119.650 119.950 -0.400 0.000 2.562 100 F HA 0.357 4.883 4.527 -0.001 0.000 0.319 100 F C 0.278 175.685 175.800 -0.656 0.000 1.154 100 F CA -1.331 56.248 58.000 -0.701 0.000 0.931 100 F CB 1.912 40.367 39.000 -0.907 0.000 1.198 100 F HN -0.158 nan 8.300 nan 0.000 0.444 101 D N 1.830 121.959 120.400 -0.451 0.000 2.144 101 D HA -0.184 4.455 4.640 -0.002 0.000 0.199 101 D C 1.866 178.065 176.300 -0.168 0.000 0.984 101 D CA 1.731 55.601 54.000 -0.218 0.000 0.834 101 D CB -0.124 40.639 40.800 -0.061 0.000 0.955 101 D HN 0.773 nan 8.370 nan 0.000 0.465 102 W N 1.044 122.277 121.300 -0.112 0.000 2.800 102 W HA 0.192 4.852 4.660 -0.001 0.000 0.249 102 W C 0.195 176.563 176.519 -0.251 0.000 1.294 102 W CA -0.265 56.900 57.345 -0.301 0.000 1.402 102 W CB -0.582 28.436 29.460 -0.737 0.000 1.126 102 W HN -0.352 nan 8.180 nan 0.000 0.652 103 V N 3.341 123.083 119.914 -0.287 0.000 2.368 103 V HA 0.136 4.255 4.120 -0.002 0.000 0.266 103 V C 1.218 177.314 176.094 0.002 0.000 1.045 103 V CA 0.558 62.832 62.300 -0.044 0.000 0.899 103 V CB 0.715 32.575 31.823 0.062 0.000 1.006 103 V HN 0.315 nan 8.190 nan 0.000 0.470 104 T N 0.761 115.330 114.554 0.026 0.000 3.069 104 T HA 0.529 4.878 4.350 -0.002 0.000 0.252 104 T C 0.694 175.447 174.700 0.087 0.000 1.053 104 T CA 0.422 62.543 62.100 0.036 0.000 0.964 104 T CB 0.548 69.421 68.868 0.008 0.000 1.005 104 T HN 0.975 nan 8.240 nan 0.000 0.532 105 G N -1.170 107.715 108.800 0.143 0.000 2.341 105 G HA2 0.601 4.560 3.960 -0.002 0.000 0.299 105 G HA3 0.601 4.560 3.960 -0.002 0.000 0.299 105 G C -0.657 174.346 174.900 0.170 0.000 1.274 105 G CA -0.131 45.083 45.100 0.191 0.000 0.853 105 G HN 0.937 nan 8.290 nan 0.000 0.493 106 G N -1.337 107.459 108.800 -0.007 0.000 2.315 106 G HA2 0.606 4.565 3.960 -0.002 0.000 0.294 106 G HA3 0.606 4.565 3.960 -0.002 0.000 0.294 106 G C -1.787 172.652 174.900 -0.769 0.000 1.300 106 G CA -0.216 44.526 45.100 -0.597 0.000 0.843 106 G HN 0.811 nan 8.290 nan 0.000 0.527 107 R N -0.175 119.633 120.500 -1.153 0.000 2.514 107 R HA 0.494 4.833 4.340 -0.002 0.000 0.296 107 R C -1.648 174.128 176.300 -0.873 0.000 1.012 107 R CA -0.803 54.898 56.100 -0.666 0.000 0.897 107 R CB 1.194 31.264 30.300 -0.383 0.000 1.184 107 R HN 0.534 nan 8.270 nan 0.000 0.440 108 W N 3.581 124.816 121.300 -0.109 0.000 2.600 108 W HA 0.668 5.327 4.660 -0.001 0.000 0.325 108 W C -0.651 175.790 176.519 -0.130 0.000 1.034 108 W CA -0.757 56.514 57.345 -0.123 0.000 1.226 108 W CB 2.192 31.584 29.460 -0.112 0.000 1.379 108 W HN 0.633 nan 8.180 nan 0.000 0.466 109 A N 2.026 124.855 122.820 0.015 0.000 2.527 109 A HA 1.024 5.343 4.320 -0.002 0.000 0.293 109 A C -1.421 176.131 177.584 -0.054 0.000 1.117 109 A CA -0.627 51.383 52.037 -0.045 0.000 0.723 109 A CB 1.929 20.876 19.000 -0.089 0.000 1.313 109 A HN 0.794 nan 8.150 nan 0.000 0.411 110 A N 0.185 122.946 122.820 -0.097 0.000 2.589 110 A HA 0.687 5.006 4.320 -0.002 0.000 0.296 110 A C -1.267 176.190 177.584 -0.213 0.000 1.062 110 A CA -0.437 51.522 52.037 -0.130 0.000 0.686 110 A CB 1.128 20.063 19.000 -0.108 0.000 1.282 110 A HN 0.784 nan 8.150 nan 0.000 0.404 111 Q N 0.588 120.207 119.800 -0.301 0.000 2.282 111 Q HA 0.540 4.879 4.340 -0.002 0.000 0.260 111 Q C -0.738 174.790 176.000 -0.785 0.000 0.964 111 Q CA -0.432 55.070 55.803 -0.501 0.000 0.880 111 Q CB 2.260 30.694 28.738 -0.507 0.000 1.286 111 Q HN 0.700 nan 8.270 nan 0.000 0.445 112 Q N 2.778 122.081 119.800 -0.828 0.000 2.331 112 Q HA 0.432 4.771 4.340 -0.002 0.000 0.267 112 Q C -1.582 173.753 176.000 -1.108 0.000 1.006 112 Q CA -0.450 54.848 55.803 -0.842 0.000 0.818 112 Q CB 0.945 29.319 28.738 -0.607 0.000 1.276 112 Q HN 0.515 nan 8.270 nan 0.000 0.450 113 F N 3.087 122.776 119.950 -0.434 0.000 2.421 113 F HA 0.470 4.996 4.527 -0.001 0.000 0.337 113 F C -0.395 175.140 175.800 -0.443 0.000 1.105 113 F CA -0.815 56.924 58.000 -0.436 0.000 1.049 113 F CB 0.993 39.870 39.000 -0.204 0.000 1.139 113 F HN 0.437 nan 8.300 nan 0.000 0.479 114 F N 0.971 120.971 119.950 0.083 0.000 2.399 114 F HA 0.445 4.971 4.527 -0.002 0.000 0.334 114 F C -0.699 175.049 175.800 -0.087 0.000 1.097 114 F CA -0.825 57.215 58.000 0.068 0.000 1.076 114 F CB 1.056 40.096 39.000 0.068 0.000 1.162 114 F HN 0.364 nan 8.300 nan 0.000 0.495 115 W N 1.574 123.040 121.300 0.278 0.000 2.844 115 W HA 0.448 5.107 4.660 -0.002 0.000 0.340 115 W C -1.062 175.602 176.519 0.241 0.000 1.093 115 W CA -0.581 56.885 57.345 0.200 0.000 1.212 115 W CB 1.392 30.895 29.460 0.071 0.000 1.422 115 W HN 0.276 nan 8.180 nan 0.000 0.515 116 D N 1.324 122.017 120.400 0.488 0.000 2.342 116 D HA 0.381 5.020 4.640 -0.002 0.000 0.243 116 D C -0.175 176.375 176.300 0.416 0.000 1.019 116 D CA -0.907 53.313 54.000 0.366 0.000 0.864 116 D CB 1.670 42.598 40.800 0.213 0.000 1.315 116 D HN 0.132 nan 8.370 nan 0.000 0.468 117 R N 0.711 121.384 120.500 0.288 0.000 2.594 117 R HA 0.360 4.699 4.340 -0.002 0.000 0.272 117 R C 0.192 176.510 176.300 0.030 0.000 1.074 117 R CA -0.309 55.831 56.100 0.066 0.000 1.105 117 R CB 0.848 31.142 30.300 -0.010 0.000 1.008 117 R HN 0.335 nan 8.270 nan 0.000 0.472 118 I N 3.449 123.983 120.570 -0.060 0.000 2.322 118 I HA -0.002 4.167 4.170 -0.002 0.000 0.292 118 I C -0.138 175.971 176.117 -0.014 0.000 1.060 118 I CA -0.055 61.231 61.300 -0.023 0.000 1.309 118 I CB 0.436 38.396 38.000 -0.066 0.000 1.415 118 I HN 0.711 nan 8.210 nan 0.000 0.492 119 N N 4.389 123.092 118.700 0.004 0.000 2.727 119 N HA -0.262 4.477 4.740 -0.002 0.000 0.249 119 N C 0.199 175.703 175.510 -0.010 0.000 1.048 119 N CA 1.129 54.179 53.050 0.002 0.000 0.714 119 N CB -1.060 37.428 38.487 0.002 0.000 0.959 119 N HN 0.810 nan 8.380 nan 0.000 0.544 120 D N -2.187 118.206 120.400 -0.012 0.000 2.945 120 D HA -0.284 4.355 4.640 -0.002 0.000 0.225 120 D C -0.295 175.958 176.300 -0.079 0.000 1.158 120 D CA 1.066 55.048 54.000 -0.031 0.000 0.805 120 D CB -0.920 39.864 40.800 -0.027 0.000 1.098 120 D HN 0.685 nan 8.370 nan 0.000 0.426 121 H N 0.362 119.306 119.070 -0.210 0.000 2.815 121 H HA 0.044 4.599 4.556 -0.002 0.000 0.350 121 H C 0.949 176.050 175.328 -0.379 0.000 1.080 121 H CA 0.825 56.688 56.048 -0.307 0.000 1.433 121 H CB 0.967 30.505 29.762 -0.374 0.000 1.432 121 H HN 0.078 nan 8.280 nan 0.000 0.592 122 D N 1.308 121.428 120.400 -0.466 0.000 2.178 122 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 122 D C 1.098 177.325 176.300 -0.122 0.000 0.980 122 D CA 1.536 55.389 54.000 -0.245 0.000 0.842 122 D CB 0.057 40.706 40.800 -0.252 0.000 0.948 122 D HN 0.754 nan 8.370 nan 0.000 0.472 123 H N -2.652 116.425 119.070 0.012 0.000 2.885 123 H HA 0.682 5.237 4.556 -0.002 0.000 0.237 123 H C -0.860 174.278 175.328 -0.317 0.000 1.229 123 H CA -0.485 55.477 56.048 -0.144 0.000 0.947 123 H CB -0.127 29.483 29.762 -0.254 0.000 2.223 123 H HN -0.055 nan 8.280 nan 0.000 0.628 124 A N 1.288 123.622 122.820 -0.810 0.000 2.359 124 A HA 0.644 4.963 4.320 -0.002 0.000 0.303 124 A C -1.657 175.465 177.584 -0.771 0.000 1.066 124 A CA -0.485 51.160 52.037 -0.654 0.000 0.730 124 A CB 1.291 19.770 19.000 -0.868 0.000 1.211 124 A HN 0.210 nan 8.150 nan 0.000 0.439 125 F N 0.588 120.562 119.950 0.040 0.000 2.650 125 F HA 0.774 5.300 4.527 -0.002 0.000 0.320 125 F C 0.576 176.582 175.800 0.344 0.000 1.091 125 F CA -0.556 57.560 58.000 0.194 0.000 0.962 125 F CB 2.335 41.469 39.000 0.224 0.000 1.363 125 F HN 0.600 nan 8.300 nan 0.000 0.482 126 S N 0.719 116.783 115.700 0.607 0.000 2.536 126 S HA 0.652 5.121 4.470 -0.002 0.000 0.287 126 S C -1.007 173.733 174.600 0.233 0.000 1.101 126 S CA -1.094 57.342 58.200 0.394 0.000 0.950 126 S CB 2.060 65.372 63.200 0.187 0.000 1.056 126 S HN 0.515 nan 8.310 nan 0.000 0.481 127 R N 2.063 122.426 120.500 -0.228 0.000 2.491 127 R HA 0.256 4.595 4.340 -0.002 0.000 0.283 127 R C -0.351 175.802 176.300 -0.245 0.000 1.072 127 R CA -0.124 55.580 56.100 -0.659 0.000 1.048 127 R CB 0.085 29.871 30.300 -0.857 0.000 0.983 127 R HN 0.821 nan 8.270 nan 0.000 0.450 128 N N 2.465 121.067 118.700 -0.165 0.000 2.527 128 N HA 0.072 4.811 4.740 -0.002 0.000 0.236 128 N C -0.331 175.177 175.510 -0.003 0.000 0.999 128 N CA -0.106 52.940 53.050 -0.007 0.000 0.935 128 N CB 0.596 39.142 38.487 0.099 0.000 1.132 128 N HN 0.355 nan 8.380 nan 0.000 0.511 129 K N 1.162 121.541 120.400 -0.036 0.000 2.417 129 K HA 0.152 4.471 4.320 -0.002 0.000 0.196 129 K C 0.738 177.356 176.600 0.030 0.000 1.023 129 K CA -0.008 56.264 56.287 -0.024 0.000 1.122 129 K CB 0.393 32.849 32.500 -0.073 0.000 0.850 129 K HN 0.355 nan 8.250 nan 0.000 0.521 130 S N 1.518 117.249 115.700 0.053 0.000 2.555 130 S HA -0.088 4.381 4.470 -0.002 0.000 0.230 130 S C 0.255 174.905 174.600 0.083 0.000 0.978 130 S CA 0.641 58.871 58.200 0.050 0.000 0.934 130 S CB -0.247 62.974 63.200 0.034 0.000 0.766 130 S HN 0.519 nan 8.310 nan 0.000 0.533 131 E N -1.144 119.151 120.200 0.159 0.000 2.396 131 E HA 0.512 4.861 4.350 -0.002 0.000 0.280 131 E C -1.919 174.850 176.600 0.282 0.000 1.065 131 E CA -0.940 55.585 56.400 0.208 0.000 0.831 131 E CB 1.238 31.085 29.700 0.244 0.000 1.272 131 E HN -0.111 nan 8.360 nan 0.000 0.443 132 V N 1.252 121.298 119.914 0.219 0.000 2.588 132 V HA 0.513 4.632 4.120 -0.002 0.000 0.304 132 V C -0.239 175.913 176.094 0.096 0.000 1.042 132 V CA -0.813 61.546 62.300 0.098 0.000 0.877 132 V CB 1.682 33.544 31.823 0.064 0.000 0.996 132 V HN 0.698 nan 8.190 nan 0.000 0.425 133 R N 2.583 123.039 120.500 -0.074 0.000 2.404 133 R HA 0.729 5.068 4.340 -0.002 0.000 0.291 133 R C -0.216 175.967 176.300 -0.195 0.000 1.025 133 R CA -0.076 55.996 56.100 -0.047 0.000 0.991 133 R CB 1.528 31.647 30.300 -0.301 0.000 1.053 133 R HN 0.920 nan 8.270 nan 0.000 0.479 134 T N 0.044 114.521 114.554 -0.129 0.000 2.916 134 T HA 0.833 5.182 4.350 -0.002 0.000 0.292 134 T C -1.004 173.573 174.700 -0.206 0.000 1.055 134 T CA -0.857 61.133 62.100 -0.184 0.000 1.009 134 T CB 2.000 70.779 68.868 -0.149 0.000 1.118 134 T HN 0.682 nan 8.240 nan 0.000 0.497 135 A N 1.122 123.823 122.820 -0.198 0.000 2.517 135 A HA 0.745 5.064 4.320 -0.002 0.000 0.297 135 A C -1.340 176.144 177.584 -0.166 0.000 1.050 135 A CA -0.765 51.153 52.037 -0.198 0.000 0.694 135 A CB 1.793 20.679 19.000 -0.190 0.000 1.277 135 A HN 1.062 nan 8.150 nan 0.000 0.400 136 V N 2.220 122.030 119.914 -0.172 0.000 2.686 136 V HA 0.616 4.735 4.120 -0.002 0.000 0.306 136 V C -1.107 174.924 176.094 -0.105 0.000 1.065 136 V CA -0.444 61.776 62.300 -0.134 0.000 0.894 136 V CB 1.634 33.354 31.823 -0.173 0.000 1.004 136 V HN 0.996 nan 8.190 nan 0.000 0.424 137 L N 3.894 125.111 121.223 -0.009 0.000 2.341 137 L HA 0.719 5.059 4.340 -0.002 0.000 0.278 137 L C -0.443 176.507 176.870 0.133 0.000 1.005 137 L CA 0.297 55.172 54.840 0.059 0.000 0.818 137 L CB 1.745 43.871 42.059 0.112 0.000 1.259 137 L HN 0.710 nan 8.230 nan 0.000 0.418 138 E N 5.464 125.716 120.200 0.087 0.000 2.210 138 E HA 0.510 4.859 4.350 -0.002 0.000 0.266 138 E C -1.283 175.414 176.600 0.163 0.000 0.883 138 E CA -0.581 55.876 56.400 0.094 0.000 0.761 138 E CB 2.429 32.135 29.700 0.011 0.000 1.156 138 E HN 0.577 nan 8.360 nan 0.000 0.412 139 I N 1.618 122.329 120.570 0.235 0.000 2.433 139 I HA 0.226 4.395 4.170 -0.002 0.000 0.292 139 I C -0.270 175.932 176.117 0.142 0.000 1.001 139 I CA -0.490 60.938 61.300 0.214 0.000 1.119 139 I CB 2.011 40.197 38.000 0.310 0.000 1.289 139 I HN 0.256 nan 8.210 nan 0.000 0.438 140 S N 4.389 120.146 115.700 0.096 0.000 2.746 140 S HA 0.651 5.120 4.470 -0.002 0.000 0.273 140 S C 0.267 174.896 174.600 0.049 0.000 1.172 140 S CA 0.293 58.529 58.200 0.060 0.000 1.116 140 S CB 0.621 63.841 63.200 0.033 0.000 1.057 140 S HN 1.118 nan 8.310 nan 0.000 0.483 141 G N 4.127 112.955 108.800 0.047 0.000 2.596 141 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.304 141 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.304 141 G C 0.996 175.915 174.900 0.032 0.000 1.189 141 G CA 0.850 45.968 45.100 0.031 0.000 0.986 141 G HN 1.804 nan 8.290 nan 0.000 0.548 142 S N 0.551 116.265 115.700 0.025 0.000 2.577 142 S HA 0.423 4.893 4.470 -0.002 0.000 0.219 142 S C 0.542 175.162 174.600 0.033 0.000 0.962 142 S CA 1.160 59.374 58.200 0.022 0.000 0.921 142 S CB 0.540 63.748 63.200 0.014 0.000 0.789 142 S HN 0.844 nan 8.310 nan 0.000 0.497 143 E N 1.663 121.889 120.200 0.043 0.000 2.202 143 E HA 0.395 4.744 4.350 -0.002 0.000 0.272 143 E C -0.950 175.696 176.600 0.078 0.000 0.951 143 E CA -0.541 55.894 56.400 0.058 0.000 0.813 143 E CB 1.304 31.037 29.700 0.054 0.000 1.151 143 E HN 0.634 nan 8.360 nan 0.000 0.398 144 Q N 1.141 120.994 119.800 0.089 0.000 2.418 144 Q HA 0.800 5.139 4.340 -0.002 0.000 0.282 144 Q C -1.824 174.237 176.000 0.101 0.000 1.044 144 Q CA -1.223 54.639 55.803 0.098 0.000 0.813 144 Q CB 2.001 30.786 28.738 0.078 0.000 1.428 144 Q HN 0.429 nan 8.270 nan 0.000 0.402 145 A N 1.864 124.730 122.820 0.076 0.000 2.549 145 A HA 0.788 5.107 4.320 -0.002 0.000 0.297 145 A C -1.411 176.149 177.584 -0.041 0.000 1.061 145 A CA -0.755 51.281 52.037 -0.002 0.000 0.690 145 A CB 1.492 20.419 19.000 -0.121 0.000 1.287 145 A HN 0.696 nan 8.150 nan 0.000 0.402 146 I N 1.562 122.120 120.570 -0.019 0.000 2.465 146 I HA 0.496 4.665 4.170 -0.002 0.000 0.291 146 I C -0.994 175.056 176.117 -0.110 0.000 1.014 146 I CA -0.981 60.315 61.300 -0.007 0.000 1.093 146 I CB 2.138 40.238 38.000 0.166 0.000 1.267 146 I HN 0.329 nan 8.210 nan 0.000 0.431 147 V N 5.383 125.136 119.914 -0.268 0.000 2.444 147 V HA 0.697 4.816 4.120 -0.002 0.000 0.294 147 V C 0.147 175.961 176.094 -0.466 0.000 1.022 147 V CA -0.379 61.649 62.300 -0.453 0.000 0.850 147 V CB 1.621 33.084 31.823 -0.600 0.000 0.992 147 V HN 0.852 nan 8.190 nan 0.000 0.426 148 A N 3.634 125.986 122.820 -0.780 0.000 2.288 148 A HA 1.058 5.377 4.320 -0.002 0.000 0.328 148 A C 0.217 176.992 177.584 -1.349 0.000 1.123 148 A CA 0.020 51.570 52.037 -0.811 0.000 0.861 148 A CB 1.839 20.547 19.000 -0.486 0.000 1.272 148 A HN 1.311 nan 8.150 nan 0.000 0.490 149 G N -1.236 107.019 108.800 -0.909 0.000 2.550 149 G HA2 0.542 4.501 3.960 -0.002 0.000 0.293 149 G HA3 0.542 4.501 3.960 -0.002 0.000 0.293 149 G C -1.743 173.140 174.900 -0.029 0.000 1.402 149 G CA -0.178 44.499 45.100 -0.704 0.000 0.784 149 G HN 1.165 nan 8.290 nan 0.000 0.482 150 I N -0.070 120.594 120.570 0.156 0.000 2.802 150 I HA 0.713 4.883 4.170 -0.002 0.000 0.298 150 I C -1.152 175.053 176.117 0.146 0.000 1.176 150 I CA -0.827 60.638 61.300 0.275 0.000 1.025 150 I CB 2.274 40.479 38.000 0.341 0.000 1.243 150 I HN 0.907 nan 8.210 nan 0.000 0.424 151 E N 4.103 124.378 120.200 0.124 0.000 2.445 151 E HA 0.525 4.874 4.350 -0.002 0.000 0.279 151 E C 0.041 176.678 176.600 0.062 0.000 1.018 151 E CA -0.504 55.935 56.400 0.065 0.000 0.816 151 E CB 1.650 31.373 29.700 0.039 0.000 1.356 151 E HN 0.931 nan 8.360 nan 0.000 0.462 152 G N 0.270 109.083 108.800 0.022 0.000 2.155 152 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.257 152 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.257 152 G C -0.257 174.644 174.900 0.002 0.000 0.983 152 G CA 0.485 45.592 45.100 0.011 0.000 0.676 152 G HN 0.426 nan 8.290 nan 0.000 0.528 153 L N 2.697 123.915 121.223 -0.008 0.000 2.282 153 L HA 0.640 4.979 4.340 -0.002 0.000 0.287 153 L C 0.488 177.297 176.870 -0.102 0.000 1.075 153 L CA -0.294 54.525 54.840 -0.035 0.000 0.839 153 L CB 0.555 42.600 42.059 -0.023 0.000 1.219 153 L HN 0.083 nan 8.230 nan 0.000 0.434 154 T N 5.074 119.568 114.554 -0.100 0.000 2.817 154 T HA 0.593 4.942 4.350 -0.002 0.000 0.293 154 T C -0.162 174.432 174.700 -0.177 0.000 0.964 154 T CA -0.222 61.795 62.100 -0.139 0.000 1.085 154 T CB 1.019 69.828 68.868 -0.098 0.000 0.921 154 T HN 0.522 nan 8.240 nan 0.000 0.502 155 V N 2.076 121.822 119.914 -0.281 0.000 3.040 155 V HA 0.917 5.037 4.120 -0.002 0.000 0.312 155 V C -1.013 174.947 176.094 -0.223 0.000 1.115 155 V CA -1.184 60.919 62.300 -0.329 0.000 0.998 155 V CB 2.066 33.450 31.823 -0.730 0.000 1.042 155 V HN 0.848 nan 8.190 nan 0.000 0.433 156 L N 1.204 122.421 121.223 -0.010 0.000 2.545 156 L HA 0.665 5.004 4.340 -0.002 0.000 0.258 156 L C -1.151 175.804 176.870 0.142 0.000 0.942 156 L CA -0.523 54.348 54.840 0.052 0.000 0.855 156 L CB 2.248 44.226 42.059 -0.135 0.000 1.374 156 L HN 0.860 nan 8.230 nan 0.000 0.411 157 K N 1.869 122.313 120.400 0.074 0.000 2.323 157 K HA 0.332 4.651 4.320 -0.002 0.000 0.259 157 K C 0.543 177.069 176.600 -0.124 0.000 0.947 157 K CA -0.190 56.066 56.287 -0.052 0.000 0.819 157 K CB 1.921 34.301 32.500 -0.199 0.000 1.109 157 K HN 0.711 nan 8.250 nan 0.000 0.429 158 S N 0.485 116.119 115.700 -0.109 0.000 2.527 158 S HA -0.023 4.446 4.470 -0.002 0.000 0.222 158 S C 0.887 175.440 174.600 -0.078 0.000 0.985 158 S CA 0.344 58.463 58.200 -0.134 0.000 0.921 158 S CB 0.180 63.332 63.200 -0.080 0.000 0.772 158 S HN 0.616 nan 8.310 nan 0.000 0.529 159 T N -1.119 113.401 114.554 -0.056 0.000 2.661 159 T HA 0.518 4.868 4.350 -0.002 0.000 0.305 159 T C -0.021 174.657 174.700 -0.037 0.000 1.441 159 T CA 0.297 62.388 62.100 -0.015 0.000 0.999 159 T CB 0.872 69.759 68.868 0.031 0.000 1.650 159 T HN 1.080 nan 8.240 nan 0.000 0.489 160 G N 1.005 109.811 108.800 0.010 0.000 2.182 160 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.248 160 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.248 160 G C -0.029 174.717 174.900 -0.256 0.000 1.042 160 G CA 0.718 45.816 45.100 -0.002 0.000 0.775 160 G HN 1.134 nan 8.290 nan 0.000 0.501 161 S N -0.768 114.811 115.700 -0.201 0.000 2.575 161 S HA 0.703 5.172 4.470 -0.002 0.000 0.278 161 S C -0.503 174.038 174.600 -0.098 0.000 1.139 161 S CA -0.336 57.733 58.200 -0.218 0.000 0.954 161 S CB 1.633 64.744 63.200 -0.149 0.000 1.054 161 S HN 0.419 nan 8.310 nan 0.000 0.483 162 E N 1.869 122.016 120.200 -0.088 0.000 2.392 162 E HA 0.616 4.965 4.350 -0.002 0.000 0.269 162 E C -1.857 174.818 176.600 0.125 0.000 0.924 162 E CA -0.819 55.616 56.400 0.058 0.000 0.784 162 E CB 2.127 31.880 29.700 0.089 0.000 1.292 162 E HN 0.431 nan 8.360 nan 0.000 0.447 163 F N 2.384 122.311 119.950 -0.038 0.000 3.395 163 F HA 0.253 4.779 4.527 -0.002 0.000 0.382 163 F C -1.714 174.213 175.800 0.212 0.000 1.264 163 F CA -0.238 57.752 58.000 -0.017 0.000 1.277 163 F CB 0.531 39.544 39.000 0.021 0.000 1.780 163 F HN 0.613 nan 8.300 nan 0.000 0.691 164 H N 1.474 120.494 119.070 -0.084 0.000 2.990 164 H HA 0.754 5.309 4.556 -0.002 0.000 0.336 164 H C 0.506 175.689 175.328 -0.242 0.000 1.306 164 H CA -1.296 54.657 56.048 -0.157 0.000 1.118 164 H CB 1.516 31.229 29.762 -0.082 0.000 1.856 164 H HN 0.742 nan 8.280 nan 0.000 0.538 165 G N -0.488 108.193 108.800 -0.198 0.000 2.176 165 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.253 165 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.253 165 G C 0.027 174.806 174.900 -0.202 0.000 0.979 165 G CA 0.131 45.139 45.100 -0.155 0.000 0.641 165 G HN 0.845 nan 8.290 nan 0.000 0.530 166 F N 1.332 121.135 119.950 -0.246 0.000 2.410 166 F HA 0.695 5.221 4.527 -0.002 0.000 0.334 166 F C -0.753 174.999 175.800 -0.079 0.000 1.134 166 F CA -2.842 55.048 58.000 -0.183 0.000 1.227 166 F CB -0.586 38.252 39.000 -0.270 0.000 1.194 166 F HN 0.046 nan 8.300 nan 0.000 0.571 167 P HA 0.202 nan 4.420 nan 0.000 0.269 167 P C -1.232 176.142 177.300 0.124 0.000 1.215 167 P CA -0.431 62.714 63.100 0.075 0.000 0.780 167 P CB 0.748 32.502 31.700 0.090 0.000 0.898 168 R N 1.720 122.248 120.500 0.047 0.000 2.412 168 R HA 0.276 4.615 4.340 -0.002 0.000 0.304 168 R C -0.019 176.310 176.300 0.048 0.000 1.066 168 R CA -0.644 55.496 56.100 0.066 0.000 0.923 168 R CB 0.973 31.270 30.300 -0.005 0.000 1.156 168 R HN 0.552 nan 8.270 nan 0.000 0.513 169 D N 1.441 121.886 120.400 0.075 0.000 2.539 169 D HA 0.047 4.687 4.640 -0.002 0.000 0.276 169 D C 0.787 177.069 176.300 -0.031 0.000 1.206 169 D CA -0.864 53.155 54.000 0.033 0.000 1.081 169 D CB 0.706 41.555 40.800 0.082 0.000 1.142 169 D HN 0.313 nan 8.370 nan 0.000 0.595 170 K N -1.253 119.049 120.400 -0.163 0.000 2.442 170 K HA -0.138 4.181 4.320 -0.002 0.000 0.198 170 K C 0.510 176.872 176.600 -0.396 0.000 1.044 170 K CA 1.077 57.170 56.287 -0.324 0.000 0.948 170 K CB -0.473 31.736 32.500 -0.486 0.000 0.762 170 K HN 0.334 nan 8.250 nan 0.000 0.472 171 Y N 1.407 121.731 120.300 0.041 0.000 2.555 171 Y HA 0.217 4.766 4.550 -0.002 0.000 0.259 171 Y C 0.016 175.951 175.900 0.059 0.000 1.179 171 Y CA -0.413 57.712 58.100 0.042 0.000 1.230 171 Y CB 0.613 39.094 38.460 0.036 0.000 1.146 171 Y HN -0.116 nan 8.280 nan 0.000 0.526 172 T N 0.339 114.989 114.554 0.160 0.000 2.767 172 T HA 0.272 4.621 4.350 -0.002 0.000 0.288 172 T C 1.101 175.888 174.700 0.144 0.000 0.963 172 T CA 0.119 62.324 62.100 0.174 0.000 1.019 172 T CB 1.160 70.150 68.868 0.203 0.000 0.923 172 T HN 0.411 nan 8.240 nan 0.000 0.468 173 T N 0.478 115.124 114.554 0.154 0.000 2.969 173 T HA 0.209 4.558 4.350 -0.002 0.000 0.258 173 T C 0.532 175.329 174.700 0.161 0.000 0.962 173 T CA -0.467 61.709 62.100 0.127 0.000 0.903 173 T CB -0.111 68.814 68.868 0.094 0.000 1.177 173 T HN 0.310 nan 8.240 nan 0.000 0.511 174 L N 3.753 125.102 121.223 0.210 0.000 2.559 174 L HA 0.268 4.607 4.340 -0.002 0.000 0.274 174 L C -0.011 177.073 176.870 0.358 0.000 1.205 174 L CA 0.337 55.327 54.840 0.251 0.000 0.907 174 L CB 0.146 42.315 42.059 0.182 0.000 1.153 174 L HN 0.208 nan 8.230 nan 0.000 0.490 175 Q N 4.349 124.314 119.800 0.276 0.000 2.293 175 Q HA 0.226 4.565 4.340 -0.002 0.000 0.251 175 Q C -0.313 175.882 176.000 0.326 0.000 0.930 175 Q CA -0.197 55.749 55.803 0.237 0.000 0.893 175 Q CB 0.894 29.726 28.738 0.157 0.000 1.215 175 Q HN 0.636 nan 8.270 nan 0.000 0.425 176 E N 0.576 120.911 120.200 0.225 0.000 2.390 176 E HA 0.258 4.607 4.350 -0.002 0.000 0.261 176 E C -0.289 176.451 176.600 0.232 0.000 1.076 176 E CA 0.122 56.668 56.400 0.243 0.000 0.905 176 E CB 0.874 30.594 29.700 0.034 0.000 0.984 176 E HN 0.376 nan 8.360 nan 0.000 0.427 177 T N -0.557 114.170 114.554 0.288 0.000 2.894 177 T HA 0.242 4.591 4.350 -0.002 0.000 0.309 177 T C 0.037 174.910 174.700 0.288 0.000 1.208 177 T CA -0.520 61.726 62.100 0.244 0.000 1.016 177 T CB 1.418 70.426 68.868 0.234 0.000 1.192 177 T HN 0.539 nan 8.240 nan 0.000 0.491 178 T N -0.423 114.264 114.554 0.222 0.000 3.085 178 T HA 0.371 4.720 4.350 -0.002 0.000 0.264 178 T C -0.194 174.612 174.700 0.178 0.000 1.019 178 T CA -0.217 62.024 62.100 0.235 0.000 0.910 178 T CB 0.094 69.063 68.868 0.168 0.000 1.059 178 T HN 0.470 nan 8.240 nan 0.000 0.542 179 D N 1.404 121.898 120.400 0.157 0.000 2.354 179 D HA 0.306 4.946 4.640 -0.002 0.000 0.230 179 D C -0.605 175.778 176.300 0.139 0.000 1.361 179 D CA -0.467 53.611 54.000 0.130 0.000 0.992 179 D CB 1.413 42.289 40.800 0.127 0.000 1.409 179 D HN 0.625 nan 8.370 nan 0.000 0.573 180 R N 2.107 122.666 120.500 0.099 0.000 2.817 180 R HA 0.660 4.999 4.340 -0.002 0.000 0.268 180 R C -0.695 175.599 176.300 -0.011 0.000 1.027 180 R CA -0.943 55.217 56.100 0.099 0.000 0.928 180 R CB 1.002 31.364 30.300 0.103 0.000 1.228 180 R HN 0.132 nan 8.270 nan 0.000 0.469 181 I N 1.376 121.888 120.570 -0.096 0.000 2.519 181 I HA 0.195 4.364 4.170 -0.002 0.000 0.287 181 I C -0.644 175.365 176.117 -0.181 0.000 1.047 181 I CA -0.917 60.229 61.300 -0.257 0.000 1.381 181 I CB 1.483 39.138 38.000 -0.575 0.000 1.417 181 I HN 0.418 nan 8.210 nan 0.000 0.540 182 L N 7.064 128.191 121.223 -0.160 0.000 2.377 182 L HA 0.693 5.032 4.340 -0.002 0.000 0.270 182 L C -0.584 176.289 176.870 0.004 0.000 0.991 182 L CA -0.081 54.715 54.840 -0.073 0.000 0.851 182 L CB 1.048 43.064 42.059 -0.072 0.000 1.218 182 L HN 0.618 nan 8.230 nan 0.000 0.420 183 A N 3.103 125.886 122.820 -0.062 0.000 2.386 183 A HA 0.905 5.224 4.320 -0.002 0.000 0.311 183 A C -0.476 177.056 177.584 -0.087 0.000 1.068 183 A CA -0.264 51.724 52.037 -0.082 0.000 0.743 183 A CB 1.796 20.688 19.000 -0.180 0.000 1.258 183 A HN 0.651 nan 8.150 nan 0.000 0.429 184 T N 0.016 114.476 114.554 -0.155 0.000 2.739 184 T HA 0.509 4.858 4.350 -0.002 0.000 0.303 184 T C -2.144 172.425 174.700 -0.217 0.000 1.389 184 T CA -0.562 61.431 62.100 -0.178 0.000 1.001 184 T CB 1.524 70.303 68.868 -0.148 0.000 1.436 184 T HN 0.541 nan 8.240 nan 0.000 0.500 185 D N 1.988 122.279 120.400 -0.182 0.000 2.414 185 D HA 0.401 5.040 4.640 -0.002 0.000 0.232 185 D C -0.308 175.912 176.300 -0.134 0.000 1.070 185 D CA -0.148 53.757 54.000 -0.157 0.000 0.839 185 D CB 1.830 42.549 40.800 -0.136 0.000 1.079 185 D HN 0.321 nan 8.370 nan 0.000 0.521 186 V N 2.414 122.243 119.914 -0.142 0.000 2.421 186 V HA 0.093 4.213 4.120 -0.002 0.000 0.271 186 V C 0.497 176.576 176.094 -0.026 0.000 1.031 186 V CA 0.348 62.590 62.300 -0.097 0.000 1.032 186 V CB 0.424 32.177 31.823 -0.116 0.000 1.009 186 V HN 0.408 nan 8.190 nan 0.000 0.477 187 S N 4.310 120.006 115.700 -0.007 0.000 2.596 187 S HA 0.820 5.289 4.470 -0.002 0.000 0.318 187 S C -0.053 174.581 174.600 0.056 0.000 1.097 187 S CA -0.363 57.852 58.200 0.026 0.000 1.080 187 S CB 1.507 64.712 63.200 0.008 0.000 0.991 187 S HN 1.003 nan 8.310 nan 0.000 0.471 188 A N 3.953 126.842 122.820 0.114 0.000 2.515 188 A HA 0.882 5.201 4.320 -0.002 0.000 0.298 188 A C -0.767 176.938 177.584 0.201 0.000 1.059 188 A CA -0.899 51.249 52.037 0.185 0.000 0.698 188 A CB 1.438 20.594 19.000 0.260 0.000 1.289 188 A HN 0.725 nan 8.150 nan 0.000 0.404 189 R N 0.303 120.929 120.500 0.209 0.000 2.604 189 R HA 0.561 4.900 4.340 -0.002 0.000 0.281 189 R C -1.865 174.616 176.300 0.302 0.000 1.020 189 R CA -0.363 55.778 56.100 0.068 0.000 0.899 189 R CB 1.976 32.377 30.300 0.167 0.000 1.205 189 R HN 0.844 nan 8.270 nan 0.000 0.450 190 W N 1.260 122.603 121.300 0.072 0.000 2.915 190 W HA 0.588 5.247 4.660 -0.002 0.000 0.337 190 W C -0.844 175.568 176.519 -0.178 0.000 1.102 190 W CA -1.255 56.086 57.345 -0.006 0.000 1.224 190 W CB 0.882 30.260 29.460 -0.137 0.000 1.416 190 W HN 0.286 nan 8.180 nan 0.000 0.503 191 R N 2.749 123.303 120.500 0.090 0.000 2.265 191 R HA 0.377 4.716 4.340 -0.002 0.000 0.319 191 R C -1.194 175.074 176.300 -0.052 0.000 1.006 191 R CA -0.647 55.382 56.100 -0.117 0.000 0.880 191 R CB 0.630 30.895 30.300 -0.057 0.000 1.077 191 R HN 0.655 nan 8.270 nan 0.000 0.454 192 Y N 2.393 122.757 120.300 0.106 0.000 2.299 192 Y HA 0.084 4.633 4.550 -0.001 0.000 0.326 192 Y C 1.266 177.212 175.900 0.078 0.000 1.164 192 Y CA -0.486 57.701 58.100 0.144 0.000 1.234 192 Y CB 1.195 39.770 38.460 0.192 0.000 1.219 192 Y HN 0.647 nan 8.280 nan 0.000 0.497 193 N N -0.242 118.618 118.700 0.267 0.000 2.268 193 N HA 0.052 4.791 4.740 -0.002 0.000 0.204 193 N C -0.224 175.370 175.510 0.139 0.000 1.124 193 N CA 0.132 53.281 53.050 0.165 0.000 0.838 193 N CB 0.669 39.240 38.487 0.141 0.000 0.994 193 N HN 0.528 nan 8.380 nan 0.000 0.489 194 T N -0.906 113.741 114.554 0.155 0.000 2.977 194 T HA 0.118 4.467 4.350 -0.002 0.000 0.345 194 T C 0.428 175.175 174.700 0.078 0.000 1.562 194 T CA -0.674 61.481 62.100 0.090 0.000 1.090 194 T CB 1.442 70.336 68.868 0.043 0.000 1.383 194 T HN -0.033 nan 8.240 nan 0.000 0.484 195 V N 0.952 120.910 119.914 0.073 0.000 3.406 195 V HA 0.329 4.448 4.120 -0.002 0.000 0.263 195 V C 0.948 177.036 176.094 -0.010 0.000 1.172 195 V CA 1.160 63.533 62.300 0.121 0.000 1.140 195 V CB -0.899 31.008 31.823 0.141 0.000 0.784 195 V HN 0.868 nan 8.190 nan 0.000 0.467 196 E N 1.438 121.586 120.200 -0.086 0.000 1.856 196 E HA 0.510 4.859 4.350 -0.002 0.000 0.263 196 E C -0.721 175.694 176.600 -0.308 0.000 1.137 196 E CA -0.241 56.065 56.400 -0.157 0.000 1.007 196 E CB 0.685 30.336 29.700 -0.082 0.000 1.117 196 E HN 0.381 nan 8.360 nan 0.000 0.438 197 V N 1.804 121.331 119.914 -0.645 0.000 2.962 197 V HA 0.123 4.242 4.120 -0.002 0.000 0.313 197 V C -0.303 175.245 176.094 -0.910 0.000 1.099 197 V CA -1.060 60.743 62.300 -0.829 0.000 0.971 197 V CB 2.107 33.202 31.823 -1.214 0.000 1.028 197 V HN 0.552 nan 8.190 nan 0.000 0.430 198 D N 2.112 122.224 120.400 -0.479 0.000 2.558 198 D HA 0.189 4.828 4.640 -0.002 0.000 0.221 198 D C 0.922 177.127 176.300 -0.159 0.000 1.143 198 D CA -0.157 53.695 54.000 -0.247 0.000 1.010 198 D CB 0.069 40.816 40.800 -0.087 0.000 1.068 198 D HN 0.348 nan 8.370 nan 0.000 0.511 199 F N 1.009 120.960 119.950 0.002 0.000 2.085 199 F HA -0.251 4.276 4.527 -0.001 0.000 0.299 199 F C 2.096 178.007 175.800 0.185 0.000 1.096 199 F CA 1.215 59.260 58.000 0.075 0.000 1.227 199 F CB -0.418 38.620 39.000 0.063 0.000 0.983 199 F HN 0.269 nan 8.300 nan 0.000 0.482 200 D N -0.171 120.424 120.400 0.325 0.000 2.117 200 D HA -0.109 4.530 4.640 -0.002 0.000 0.198 200 D C 2.360 178.818 176.300 0.263 0.000 0.982 200 D CA 1.482 55.650 54.000 0.280 0.000 0.828 200 D CB -0.702 40.216 40.800 0.198 0.000 0.967 200 D HN 0.250 nan 8.370 nan 0.000 0.464 201 A N 0.519 123.447 122.820 0.179 0.000 1.898 201 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 201 A C 2.503 180.183 177.584 0.161 0.000 1.181 201 A CA 1.146 53.269 52.037 0.142 0.000 0.620 201 A CB -0.670 18.384 19.000 0.089 0.000 0.819 201 A HN 0.144 nan 8.150 nan 0.000 0.442 202 V N -1.366 118.650 119.914 0.171 0.000 2.358 202 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 202 V C 2.337 178.490 176.094 0.098 0.000 1.047 202 V CA 2.001 64.360 62.300 0.098 0.000 1.035 202 V CB -1.087 30.816 31.823 0.134 0.000 0.658 202 V HN 0.720 nan 8.190 nan 0.000 0.452 203 Y N 1.618 122.054 120.300 0.226 0.000 2.128 203 Y HA -0.269 4.280 4.550 -0.002 0.000 0.284 203 Y C 2.404 178.378 175.900 0.124 0.000 1.154 203 Y CA 1.876 60.153 58.100 0.295 0.000 1.149 203 Y CB -0.502 38.189 38.460 0.385 0.000 0.976 203 Y HN 0.147 nan 8.280 nan 0.000 0.505 204 A N -0.949 121.974 122.820 0.172 0.000 1.933 204 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 204 A C 2.476 180.018 177.584 -0.070 0.000 1.175 204 A CA 1.909 53.962 52.037 0.028 0.000 0.628 204 A CB -1.379 17.686 19.000 0.109 0.000 0.814 204 A HN 0.541 nan 8.150 nan 0.000 0.444 205 S N -0.616 115.070 115.700 -0.024 0.000 2.345 205 S HA -0.128 4.341 4.470 -0.002 0.000 0.220 205 S C 1.938 176.472 174.600 -0.110 0.000 1.031 205 S CA 1.656 59.857 58.200 0.001 0.000 0.996 205 S CB -0.562 62.753 63.200 0.191 0.000 0.882 205 S HN 0.296 nan 8.310 nan 0.000 0.445 206 V N 2.838 122.562 119.914 -0.316 0.000 2.287 206 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 206 V C 2.732 178.590 176.094 -0.394 0.000 1.053 206 V CA 2.359 64.352 62.300 -0.513 0.000 1.027 206 V CB -0.901 30.254 31.823 -1.113 0.000 0.646 206 V HN 0.535 nan 8.190 nan 0.000 0.447 207 R N 0.328 120.581 120.500 -0.412 0.000 2.096 207 R HA -0.179 4.160 4.340 -0.002 0.000 0.240 207 R C 2.320 178.514 176.300 -0.177 0.000 1.139 207 R CA 2.104 58.018 56.100 -0.311 0.000 0.952 207 R CB -0.831 29.233 30.300 -0.393 0.000 0.854 207 R HN 0.531 nan 8.270 nan 0.000 0.436 208 G N 0.887 109.602 108.800 -0.143 0.000 2.418 208 G HA2 -0.207 3.753 3.960 -0.002 0.000 0.217 208 G HA3 -0.207 3.753 3.960 -0.002 0.000 0.217 208 G C 1.506 176.368 174.900 -0.063 0.000 1.158 208 G CA 0.640 45.693 45.100 -0.079 0.000 0.771 208 G HN 0.257 nan 8.290 nan 0.000 0.545 209 L N -0.106 121.069 121.223 -0.079 0.000 2.093 209 L HA 0.022 4.361 4.340 -0.002 0.000 0.208 209 L C 2.887 179.724 176.870 -0.055 0.000 1.085 209 L CA 0.470 55.273 54.840 -0.062 0.000 0.755 209 L CB -0.333 41.686 42.059 -0.067 0.000 0.904 209 L HN 0.187 nan 8.230 nan 0.000 0.435 210 L N -1.109 120.064 121.223 -0.083 0.000 2.017 210 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 210 L C 2.517 179.396 176.870 0.015 0.000 1.073 210 L CA 0.778 55.590 54.840 -0.047 0.000 0.745 210 L CB -0.457 41.556 42.059 -0.077 0.000 0.894 210 L HN 0.222 nan 8.230 nan 0.000 0.432 211 L N 0.211 121.432 121.223 -0.005 0.000 2.046 211 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 211 L C 2.576 179.503 176.870 0.095 0.000 1.077 211 L CA 1.702 56.568 54.840 0.043 0.000 0.747 211 L CB -0.926 41.132 42.059 -0.000 0.000 0.896 211 L HN 0.230 nan 8.230 nan 0.000 0.432 212 K N -0.611 119.813 120.400 0.040 0.000 2.026 212 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 212 K C 2.024 178.645 176.600 0.035 0.000 1.048 212 K CA 1.488 57.793 56.287 0.030 0.000 0.929 212 K CB -0.102 32.400 32.500 0.002 0.000 0.713 212 K HN 0.254 nan 8.250 nan 0.000 0.439 213 A N 0.661 123.502 122.820 0.035 0.000 1.933 213 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 213 A C 1.994 179.606 177.584 0.046 0.000 1.175 213 A CA 1.335 53.388 52.037 0.027 0.000 0.628 213 A CB -0.786 18.224 19.000 0.016 0.000 0.814 213 A HN 0.554 nan 8.150 nan 0.000 0.444 214 F N 0.938 120.867 119.950 -0.035 0.000 2.102 214 F HA -0.029 4.497 4.527 -0.002 0.000 0.298 214 F C 2.462 178.242 175.800 -0.033 0.000 1.105 214 F CA 1.310 59.288 58.000 -0.037 0.000 1.239 214 F CB -0.430 38.544 39.000 -0.045 0.000 0.991 214 F HN 0.235 nan 8.300 nan 0.000 0.474 215 A N 0.070 122.876 122.820 -0.023 0.000 1.897 215 A HA -0.129 4.190 4.320 -0.002 0.000 0.215 215 A C 2.020 179.529 177.584 -0.124 0.000 1.181 215 A CA 1.659 53.636 52.037 -0.101 0.000 0.620 215 A CB -0.748 18.282 19.000 0.050 0.000 0.821 215 A HN 0.568 nan 8.150 nan 0.000 0.443 216 E N -0.392 119.768 120.200 -0.066 0.000 2.478 216 E HA 0.030 4.379 4.350 -0.002 0.000 0.194 216 E C -0.282 176.295 176.600 -0.037 0.000 1.045 216 E CA 0.148 56.524 56.400 -0.041 0.000 0.868 216 E CB 0.035 29.726 29.700 -0.015 0.000 0.885 216 E HN 0.355 nan 8.360 nan 0.000 0.505 217 T N 1.092 115.602 114.554 -0.073 0.000 2.749 217 T HA 0.053 4.402 4.350 -0.002 0.000 0.295 217 T C -0.453 174.216 174.700 -0.051 0.000 0.936 217 T CA -0.272 61.803 62.100 -0.043 0.000 1.060 217 T CB 0.401 69.239 68.868 -0.049 0.000 0.904 217 T HN 0.108 nan 8.240 nan 0.000 0.500 218 H N 2.837 121.869 119.070 -0.063 0.000 3.089 218 H HA 0.293 4.848 4.556 -0.002 0.000 0.262 218 H C 0.453 175.755 175.328 -0.044 0.000 1.160 218 H CA 0.030 56.045 56.048 -0.054 0.000 1.482 218 H CB 0.028 29.777 29.762 -0.020 0.000 1.511 218 H HN 0.479 nan 8.280 nan 0.000 0.483 219 S N 4.919 120.406 115.700 -0.354 0.000 2.488 219 S HA 0.093 4.562 4.470 -0.002 0.000 0.278 219 S C 1.143 175.600 174.600 -0.238 0.000 1.259 219 S CA -0.594 57.459 58.200 -0.246 0.000 1.061 219 S CB 0.055 63.119 63.200 -0.227 0.000 0.910 219 S HN 0.795 nan 8.310 nan 0.000 0.491 220 L N 3.906 125.070 121.223 -0.099 0.000 2.616 220 L HA 0.478 4.817 4.340 -0.002 0.000 0.229 220 L C 0.671 177.558 176.870 0.029 0.000 1.110 220 L CA -0.014 54.789 54.840 -0.061 0.000 0.884 220 L CB -0.014 42.034 42.059 -0.018 0.000 1.115 220 L HN 0.732 nan 8.230 nan 0.000 0.481 221 A N -0.746 122.089 122.820 0.025 0.000 2.590 221 A HA 0.278 4.597 4.320 -0.002 0.000 0.294 221 A C -0.010 177.563 177.584 -0.019 0.000 1.046 221 A CA -0.601 51.470 52.037 0.057 0.000 0.684 221 A CB 0.629 19.704 19.000 0.126 0.000 1.279 221 A HN -0.041 nan 8.150 nan 0.000 0.415 222 L N 0.273 121.454 121.223 -0.071 0.000 2.131 222 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 222 L C 2.365 179.239 176.870 0.008 0.000 1.092 222 L CA 1.964 56.780 54.840 -0.040 0.000 0.759 222 L CB -0.121 41.894 42.059 -0.073 0.000 0.903 222 L HN 1.034 nan 8.230 nan 0.000 0.435 223 Q N -0.711 119.096 119.800 0.012 0.000 2.124 223 Q HA -0.282 4.057 4.340 -0.002 0.000 0.202 223 Q C 2.065 178.111 176.000 0.077 0.000 0.977 223 Q CA 1.753 57.581 55.803 0.042 0.000 0.850 223 Q CB -0.181 28.578 28.738 0.035 0.000 0.901 223 Q HN 0.510 nan 8.270 nan 0.000 0.429 224 Q N -0.422 119.415 119.800 0.062 0.000 2.049 224 Q HA -0.142 4.197 4.340 -0.002 0.000 0.198 224 Q C 1.679 177.749 176.000 0.116 0.000 0.971 224 Q CA 1.636 57.491 55.803 0.088 0.000 0.833 224 Q CB 0.056 28.821 28.738 0.046 0.000 0.896 224 Q HN 0.367 nan 8.270 nan 0.000 0.434 225 T N 1.398 115.987 114.554 0.060 0.000 2.684 225 T HA -0.217 4.133 4.350 -0.002 0.000 0.267 225 T C 1.695 176.450 174.700 0.091 0.000 1.036 225 T CA 1.697 63.827 62.100 0.050 0.000 1.148 225 T CB -0.235 68.646 68.868 0.021 0.000 0.863 225 T HN 0.380 nan 8.240 nan 0.000 0.436 226 M N -0.199 119.460 119.600 0.099 0.000 2.132 226 M HA -0.120 4.359 4.480 -0.002 0.000 0.263 226 M C 2.151 178.503 176.300 0.087 0.000 1.065 226 M CA 1.597 56.949 55.300 0.086 0.000 1.122 226 M CB -0.260 32.383 32.600 0.072 0.000 1.365 226 M HN 0.325 nan 8.290 nan 0.000 0.411 227 Y N 1.413 121.721 120.300 0.013 0.000 2.181 227 Y HA -0.241 4.309 4.550 -0.001 0.000 0.288 227 Y C 2.128 178.035 175.900 0.011 0.000 1.146 227 Y CA 1.993 60.099 58.100 0.010 0.000 1.164 227 Y CB -0.196 38.270 38.460 0.010 0.000 0.982 227 Y HN 0.294 nan 8.280 nan 0.000 0.515 228 E N -0.079 120.146 120.200 0.043 0.000 2.150 228 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 228 E C 2.195 178.747 176.600 -0.080 0.000 0.985 228 E CA 1.486 57.865 56.400 -0.035 0.000 0.814 228 E CB -0.376 29.355 29.700 0.051 0.000 0.752 228 E HN 0.627 nan 8.360 nan 0.000 0.466 229 M N -0.258 119.319 119.600 -0.039 0.000 2.132 229 M HA -0.051 4.428 4.480 -0.002 0.000 0.263 229 M C 2.321 178.569 176.300 -0.087 0.000 1.065 229 M CA 1.721 57.001 55.300 -0.034 0.000 1.122 229 M CB -0.378 32.231 32.600 0.016 0.000 1.365 229 M HN 0.106 nan 8.290 nan 0.000 0.411 230 G N -0.337 108.391 108.800 -0.121 0.000 2.421 230 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 230 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 230 G C 1.599 176.383 174.900 -0.194 0.000 1.143 230 G CA 0.421 45.437 45.100 -0.140 0.000 0.784 230 G HN 0.353 nan 8.290 nan 0.000 0.541 231 R N 0.453 120.767 120.500 -0.310 0.000 2.081 231 R HA 0.024 4.363 4.340 -0.002 0.000 0.235 231 R C 2.870 179.079 176.300 -0.152 0.000 1.131 231 R CA 1.407 57.330 56.100 -0.295 0.000 0.960 231 R CB -0.361 29.694 30.300 -0.409 0.000 0.856 231 R HN 0.261 nan 8.270 nan 0.000 0.436 232 A N 0.285 123.031 122.820 -0.124 0.000 1.908 232 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 232 A C 2.260 179.806 177.584 -0.063 0.000 1.181 232 A CA 1.832 53.821 52.037 -0.080 0.000 0.627 232 A CB -0.672 18.289 19.000 -0.065 0.000 0.818 232 A HN 0.237 nan 8.150 nan 0.000 0.445 233 V N 0.587 120.456 119.914 -0.075 0.000 2.261 233 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 233 V C 2.460 178.559 176.094 0.009 0.000 1.047 233 V CA 1.850 64.121 62.300 -0.049 0.000 1.015 233 V CB -0.673 31.053 31.823 -0.160 0.000 0.642 233 V HN 0.526 nan 8.190 nan 0.000 0.446 234 I N 0.208 120.761 120.570 -0.028 0.000 2.208 234 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 234 I C 2.464 178.581 176.117 0.000 0.000 1.097 234 I CA 1.666 62.966 61.300 -0.000 0.000 1.363 234 I CB -1.324 36.664 38.000 -0.019 0.000 1.051 234 I HN 0.483 nan 8.210 nan 0.000 0.413 235 E N -0.034 120.148 120.200 -0.030 0.000 2.274 235 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 235 E C 1.864 178.427 176.600 -0.062 0.000 0.996 235 E CA 1.228 57.606 56.400 -0.037 0.000 0.840 235 E CB 0.036 29.709 29.700 -0.045 0.000 0.772 235 E HN 0.470 nan 8.360 nan 0.000 0.491 236 T N -0.800 113.703 114.554 -0.085 0.000 3.031 236 T HA 0.019 4.369 4.350 -0.002 0.000 0.254 236 T C -0.038 174.419 174.700 -0.404 0.000 1.060 236 T CA 0.508 62.469 62.100 -0.232 0.000 1.135 236 T CB 0.080 68.786 68.868 -0.270 0.000 0.896 236 T HN 0.111 nan 8.240 nan 0.000 0.472 237 H N 0.602 119.649 119.070 -0.038 0.000 2.685 237 H HA 0.317 4.872 4.556 -0.002 0.000 0.307 237 H C -2.061 173.282 175.328 0.025 0.000 1.017 237 H CA -1.996 54.048 56.048 -0.006 0.000 1.237 237 H CB 1.625 31.384 29.762 -0.006 0.000 1.409 237 H HN -0.055 nan 8.280 nan 0.000 0.488 238 P HA -0.164 nan 4.420 nan 0.000 0.220 238 P C 1.165 178.540 177.300 0.126 0.000 1.148 238 P CA 0.899 64.050 63.100 0.085 0.000 0.803 238 P CB 0.478 32.206 31.700 0.045 0.000 0.782 239 E N -0.443 119.860 120.200 0.172 0.000 2.511 239 E HA -0.020 4.329 4.350 -0.002 0.000 0.196 239 E C 0.439 177.236 176.600 0.328 0.000 1.066 239 E CA 0.373 56.900 56.400 0.213 0.000 0.871 239 E CB -0.348 29.454 29.700 0.169 0.000 0.863 239 E HN 0.317 nan 8.360 nan 0.000 0.520 240 I N 2.041 122.776 120.570 0.274 0.000 2.339 240 I HA 0.103 4.272 4.170 -0.002 0.000 0.290 240 I C 0.279 176.492 176.117 0.161 0.000 0.994 240 I CA -0.508 60.929 61.300 0.228 0.000 1.191 240 I CB 1.513 39.599 38.000 0.145 0.000 1.343 240 I HN -0.266 nan 8.210 nan 0.000 0.458 241 D N 4.235 124.730 120.400 0.158 0.000 2.301 241 D HA 0.027 4.666 4.640 -0.002 0.000 0.206 241 D C 0.128 176.510 176.300 0.136 0.000 0.979 241 D CA 0.904 54.986 54.000 0.137 0.000 0.874 241 D CB 0.546 41.431 40.800 0.142 0.000 0.968 241 D HN 0.720 nan 8.370 nan 0.000 0.510 242 E N -0.667 119.632 120.200 0.165 0.000 2.388 242 E HA 0.440 4.789 4.350 -0.002 0.000 0.280 242 E C -1.299 175.421 176.600 0.201 0.000 1.019 242 E CA -0.837 55.657 56.400 0.156 0.000 0.806 242 E CB 1.733 31.536 29.700 0.171 0.000 1.246 242 E HN -0.056 nan 8.360 nan 0.000 0.443 243 I N 0.753 121.398 120.570 0.124 0.000 2.569 243 I HA 0.448 4.617 4.170 -0.002 0.000 0.290 243 I C -1.693 174.440 176.117 0.026 0.000 1.088 243 I CA -0.727 60.669 61.300 0.159 0.000 1.047 243 I CB 1.606 39.686 38.000 0.134 0.000 1.237 243 I HN 0.511 nan 8.210 nan 0.000 0.421 244 K N 8.124 128.514 120.400 -0.016 0.000 2.221 244 K HA 0.674 4.993 4.320 -0.002 0.000 0.258 244 K C -1.252 175.329 176.600 -0.031 0.000 0.944 244 K CA -0.696 55.504 56.287 -0.145 0.000 0.823 244 K CB 2.346 34.581 32.500 -0.442 0.000 1.113 244 K HN 0.565 nan 8.250 nan 0.000 0.431 245 M N 0.906 120.487 119.600 -0.032 0.000 2.530 245 M HA 0.267 4.746 4.480 -0.002 0.000 0.307 245 M C -0.729 175.564 176.300 -0.013 0.000 1.161 245 M CA -0.729 54.572 55.300 0.002 0.000 0.903 245 M CB 2.490 35.100 32.600 0.017 0.000 1.711 245 M HN 0.434 nan 8.290 nan 0.000 0.451 246 S N 3.481 119.179 115.700 -0.004 0.000 2.774 246 S HA 0.680 5.149 4.470 -0.002 0.000 0.297 246 S C -1.492 173.103 174.600 -0.007 0.000 1.143 246 S CA -0.663 57.535 58.200 -0.004 0.000 1.090 246 S CB 0.389 63.589 63.200 0.001 0.000 1.019 246 S HN 0.664 nan 8.310 nan 0.000 0.482 247 L N 7.026 128.244 121.223 -0.007 0.000 2.319 247 L HA 0.575 4.914 4.340 -0.002 0.000 0.281 247 L C -2.266 174.592 176.870 -0.019 0.000 1.005 247 L CA -2.095 52.730 54.840 -0.024 0.000 0.828 247 L CB 2.217 44.265 42.059 -0.018 0.000 1.227 247 L HN 0.451 nan 8.230 nan 0.000 0.415 248 P HA 0.096 nan 4.420 nan 0.000 0.282 248 P C -1.106 176.142 177.300 -0.086 0.000 1.249 248 P CA -0.552 62.542 63.100 -0.010 0.000 0.806 248 P CB 1.355 32.972 31.700 -0.138 0.000 0.984 249 N N 2.645 121.277 118.700 -0.114 0.000 2.589 249 N HA 0.083 4.822 4.740 -0.002 0.000 0.232 249 N C -0.497 174.751 175.510 -0.437 0.000 1.015 249 N CA -0.197 52.713 53.050 -0.233 0.000 0.931 249 N CB 0.185 38.534 38.487 -0.231 0.000 1.150 249 N HN 0.199 nan 8.380 nan 0.000 0.512 250 K N 3.354 123.581 120.400 -0.288 0.000 2.220 250 K HA 0.090 4.409 4.320 -0.002 0.000 0.283 250 K C -0.358 176.123 176.600 -0.198 0.000 1.098 250 K CA -0.378 55.749 56.287 -0.266 0.000 0.928 250 K CB 0.061 32.473 32.500 -0.146 0.000 1.214 250 K HN 0.528 nan 8.250 nan 0.000 0.442 251 H N 1.655 120.629 119.070 -0.161 0.000 3.070 251 H HA -0.022 4.533 4.556 -0.002 0.000 0.313 251 H C -0.409 174.642 175.328 -0.461 0.000 0.997 251 H CA 0.241 56.058 56.048 -0.384 0.000 1.438 251 H CB 0.207 29.549 29.762 -0.699 0.000 1.455 251 H HN 0.385 nan 8.280 nan 0.000 0.575 252 H N 3.181 122.064 119.070 -0.312 0.000 2.718 252 H HA 0.179 4.734 4.556 -0.002 0.000 0.295 252 H C -0.836 174.517 175.328 0.042 0.000 1.051 252 H CA -0.615 55.349 56.048 -0.139 0.000 1.260 252 H CB -0.069 29.563 29.762 -0.218 0.000 1.403 252 H HN 0.456 nan 8.280 nan 0.000 0.488 253 F N 2.538 122.680 119.950 0.321 0.000 2.438 253 F HA 0.092 4.618 4.527 -0.001 0.000 0.356 253 F C 0.454 176.462 175.800 0.347 0.000 1.099 253 F CA -0.774 57.425 58.000 0.331 0.000 1.185 253 F CB 0.501 39.673 39.000 0.288 0.000 1.115 253 F HN 0.356 nan 8.300 nan 0.000 0.526 254 L N 5.390 126.850 121.223 0.395 0.000 2.433 254 L HA 0.224 4.563 4.340 -0.002 0.000 0.275 254 L C -0.343 176.565 176.870 0.063 0.000 1.128 254 L CA 0.118 54.945 54.840 -0.023 0.000 0.875 254 L CB 0.014 42.057 42.059 -0.027 0.000 1.171 254 L HN 0.339 nan 8.230 nan 0.000 0.463 255 V N 4.379 124.300 119.914 0.012 0.000 2.637 255 V HA 0.038 4.157 4.120 -0.002 0.000 0.296 255 V C 0.265 176.372 176.094 0.022 0.000 1.046 255 V CA -0.455 61.885 62.300 0.067 0.000 1.066 255 V CB 0.996 32.876 31.823 0.094 0.000 0.968 255 V HN 0.753 nan 8.190 nan 0.000 0.483 256 D N 4.061 124.468 120.400 0.011 0.000 2.336 256 D HA 0.208 4.847 4.640 -0.002 0.000 0.249 256 D C 0.515 176.759 176.300 -0.094 0.000 1.213 256 D CA 0.125 54.096 54.000 -0.048 0.000 0.870 256 D CB 0.769 41.523 40.800 -0.078 0.000 1.076 256 D HN 0.457 nan 8.370 nan 0.000 0.483 257 L N 3.212 124.393 121.223 -0.071 0.000 2.693 257 L HA 0.142 4.481 4.340 -0.002 0.000 0.235 257 L C 2.125 178.874 176.870 -0.201 0.000 1.127 257 L CA -0.190 54.626 54.840 -0.041 0.000 0.914 257 L CB -0.038 42.106 42.059 0.141 0.000 1.193 257 L HN 0.508 nan 8.230 nan 0.000 0.502 258 Q N 1.657 121.332 119.800 -0.208 0.000 2.096 258 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 258 Q C -0.604 175.234 176.000 -0.270 0.000 0.982 258 Q CA 1.842 57.541 55.803 -0.175 0.000 0.850 258 Q CB -0.542 28.119 28.738 -0.128 0.000 0.901 258 Q HN 0.299 nan 8.270 nan 0.000 0.422 259 P HA -0.149 nan 4.420 nan 0.000 0.223 259 P C -0.105 176.959 177.300 -0.393 0.000 1.144 259 P CA 1.222 64.013 63.100 -0.515 0.000 0.783 259 P CB -0.107 31.162 31.700 -0.718 0.000 0.771 260 F N -2.633 117.313 119.950 -0.008 0.000 2.664 260 F HA 0.405 4.931 4.527 -0.002 0.000 0.303 260 F C 1.577 177.375 175.800 -0.004 0.000 1.092 260 F CA -0.070 57.926 58.000 -0.006 0.000 1.305 260 F CB -0.283 38.713 39.000 -0.007 0.000 1.054 260 F HN -0.094 nan 8.300 nan 0.000 0.565 261 G N 0.954 109.795 108.800 0.068 0.000 2.147 261 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.244 261 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.244 261 G C -0.110 174.822 174.900 0.054 0.000 1.005 261 G CA -0.089 45.040 45.100 0.048 0.000 0.713 261 G HN 0.437 nan 8.290 nan 0.000 0.515 262 Q N -0.327 119.512 119.800 0.064 0.000 2.486 262 Q HA 0.634 4.973 4.340 -0.002 0.000 0.274 262 Q C -0.583 175.434 176.000 0.028 0.000 1.076 262 Q CA -0.584 55.256 55.803 0.062 0.000 0.872 262 Q CB 1.518 30.323 28.738 0.112 0.000 1.383 262 Q HN 0.431 nan 8.270 nan 0.000 0.478 263 D N -0.535 119.881 120.400 0.027 0.000 2.531 263 D HA 0.283 4.922 4.640 -0.002 0.000 0.244 263 D C -1.016 175.290 176.300 0.011 0.000 1.090 263 D CA -0.656 53.351 54.000 0.011 0.000 0.989 263 D CB 1.196 42.002 40.800 0.010 0.000 1.433 263 D HN 0.331 nan 8.370 nan 0.000 0.492 264 N N 0.497 119.193 118.700 -0.006 0.000 2.690 264 N HA 0.266 5.005 4.740 -0.002 0.000 0.255 264 N C -2.606 172.885 175.510 -0.031 0.000 1.195 264 N CA -1.476 51.556 53.050 -0.030 0.000 0.790 264 N CB 1.506 39.954 38.487 -0.064 0.000 1.216 264 N HN 0.171 nan 8.380 nan 0.000 0.528 265 P HA 0.205 nan 4.420 nan 0.000 0.226 265 P C -0.810 176.515 177.300 0.041 0.000 1.783 265 P CA -0.049 63.065 63.100 0.022 0.000 0.980 265 P CB -0.471 31.249 31.700 0.033 0.000 1.967 266 N N 0.987 119.695 118.700 0.014 0.000 2.740 266 N HA -0.159 4.580 4.740 -0.002 0.000 0.248 266 N C 0.498 176.113 175.510 0.176 0.000 1.062 266 N CA 0.935 54.047 53.050 0.104 0.000 0.704 266 N CB -1.294 37.331 38.487 0.229 0.000 0.968 266 N HN 0.544 nan 8.380 nan 0.000 0.547 267 E N -0.832 119.348 120.200 -0.032 0.000 2.354 267 E HA 0.135 4.484 4.350 -0.002 0.000 0.203 267 E C 0.074 176.709 176.600 0.059 0.000 0.841 267 E CA 0.311 56.773 56.400 0.104 0.000 1.046 267 E CB 0.733 30.472 29.700 0.066 0.000 1.040 267 E HN 0.058 nan 8.360 nan 0.000 0.504 268 V N 2.544 122.325 119.914 -0.221 0.000 2.347 268 V HA 0.325 4.444 4.120 -0.002 0.000 0.280 268 V C -0.875 175.026 176.094 -0.321 0.000 1.021 268 V CA -0.316 61.921 62.300 -0.106 0.000 0.847 268 V CB 0.342 32.150 31.823 -0.025 0.000 0.990 268 V HN 0.041 nan 8.190 nan 0.000 0.444 269 F N 3.345 123.401 119.950 0.177 0.000 2.577 269 F HA 0.514 5.040 4.527 -0.001 0.000 0.318 269 F C -0.419 175.537 175.800 0.259 0.000 1.065 269 F CA -1.080 57.056 58.000 0.227 0.000 0.929 269 F CB 1.758 40.901 39.000 0.239 0.000 1.237 269 F HN 0.502 nan 8.300 nan 0.000 0.468 270 Y N 1.688 122.197 120.300 0.347 0.000 2.342 270 Y HA 0.722 5.271 4.550 -0.001 0.000 0.338 270 Y C -0.664 175.332 175.900 0.159 0.000 0.965 270 Y CA -1.118 57.120 58.100 0.230 0.000 1.159 270 Y CB 0.930 39.529 38.460 0.233 0.000 1.157 270 Y HN 0.730 nan 8.280 nan 0.000 0.486 271 A N 5.962 128.602 122.820 -0.299 0.000 2.415 271 A HA 0.660 4.979 4.320 -0.002 0.000 0.309 271 A C 0.006 177.153 177.584 -0.729 0.000 1.356 271 A CA -0.140 51.490 52.037 -0.679 0.000 0.998 271 A CB -0.721 17.939 19.000 -0.567 0.000 1.145 271 A HN 0.969 nan 8.150 nan 0.000 0.545 272 A N 2.475 124.819 122.820 -0.793 0.000 2.388 272 A HA 0.458 4.777 4.320 -0.002 0.000 0.257 272 A C 0.561 178.046 177.584 -0.165 0.000 1.095 272 A CA -0.374 51.371 52.037 -0.487 0.000 0.791 272 A CB 0.235 19.186 19.000 -0.081 0.000 1.029 272 A HN 0.758 nan 8.150 nan 0.000 0.489 273 D N 0.824 121.208 120.400 -0.028 0.000 2.146 273 D HA 0.053 4.692 4.640 -0.002 0.000 0.209 273 D C 0.492 176.860 176.300 0.113 0.000 0.973 273 D CA 1.298 55.304 54.000 0.010 0.000 0.860 273 D CB 0.121 40.946 40.800 0.041 0.000 1.015 273 D HN 0.621 nan 8.370 nan 0.000 0.465 274 R N 0.353 120.958 120.500 0.175 0.000 2.740 274 R HA 0.451 4.790 4.340 -0.002 0.000 0.273 274 R C -2.233 174.188 176.300 0.201 0.000 0.998 274 R CA -1.269 54.978 56.100 0.245 0.000 0.900 274 R CB 2.145 32.565 30.300 0.201 0.000 1.223 274 R HN 0.041 nan 8.270 nan 0.000 0.466 275 P HA 0.265 nan 4.420 nan 0.000 0.277 275 P C -1.476 175.961 177.300 0.230 0.000 1.271 275 P CA -0.275 62.887 63.100 0.104 0.000 0.795 275 P CB 0.518 32.233 31.700 0.025 0.000 1.101 276 Y N -3.879 116.454 120.300 0.056 0.000 2.571 276 Y HA 0.640 5.189 4.550 -0.002 0.000 0.341 276 Y C 0.026 175.888 175.900 -0.065 0.000 1.076 276 Y CA -1.515 56.527 58.100 -0.097 0.000 1.029 276 Y CB 0.478 38.820 38.460 -0.196 0.000 1.308 276 Y HN 0.543 nan 8.280 nan 0.000 0.461 277 G N 1.530 110.309 108.800 -0.035 0.000 2.527 277 G HA2 0.427 4.387 3.960 -0.002 0.000 0.248 277 G HA3 0.427 4.387 3.960 -0.002 0.000 0.248 277 G C -1.682 173.235 174.900 0.028 0.000 1.231 277 G CA -0.440 44.654 45.100 -0.011 0.000 0.838 277 G HN 0.743 nan 8.290 nan 0.000 0.570 278 L N 2.214 123.434 121.223 -0.005 0.000 2.457 278 L HA 0.565 4.904 4.340 -0.002 0.000 0.266 278 L C -1.195 175.675 176.870 -0.000 0.000 0.979 278 L CA -0.757 54.105 54.840 0.036 0.000 0.857 278 L CB 1.528 43.607 42.059 0.033 0.000 1.213 278 L HN 0.314 nan 8.230 nan 0.000 0.418 279 I N 4.339 124.907 120.570 -0.002 0.000 2.339 279 I HA 0.478 4.647 4.170 -0.002 0.000 0.290 279 I C -0.217 175.898 176.117 -0.002 0.000 0.994 279 I CA -0.064 61.230 61.300 -0.009 0.000 1.191 279 I CB 1.577 39.567 38.000 -0.016 0.000 1.343 279 I HN 0.565 nan 8.210 nan 0.000 0.458 280 E N 5.176 125.373 120.200 -0.006 0.000 2.317 280 E HA 0.917 5.266 4.350 -0.002 0.000 0.270 280 E C -1.234 175.355 176.600 -0.017 0.000 0.885 280 E CA -1.214 55.178 56.400 -0.014 0.000 0.760 280 E CB 2.705 32.391 29.700 -0.022 0.000 1.227 280 E HN 0.596 nan 8.360 nan 0.000 0.434 281 A N 1.276 124.079 122.820 -0.027 0.000 2.597 281 A HA 0.623 4.942 4.320 -0.002 0.000 0.292 281 A C -1.182 176.369 177.584 -0.056 0.000 1.057 281 A CA -0.749 51.273 52.037 -0.025 0.000 0.674 281 A CB 1.943 20.956 19.000 0.023 0.000 1.278 281 A HN 0.395 nan 8.150 nan 0.000 0.416 282 T N 2.145 116.661 114.554 -0.064 0.000 2.779 282 T HA 0.587 4.936 4.350 -0.002 0.000 0.280 282 T C -0.505 174.182 174.700 -0.022 0.000 0.987 282 T CA -0.247 61.796 62.100 -0.096 0.000 0.966 282 T CB 0.603 69.377 68.868 -0.155 0.000 0.933 282 T HN 0.424 nan 8.240 nan 0.000 0.442 283 I N 4.575 125.135 120.570 -0.017 0.000 2.378 283 I HA 0.399 4.568 4.170 -0.002 0.000 0.291 283 I C 0.188 176.310 176.117 0.008 0.000 0.992 283 I CA -0.803 60.497 61.300 -0.001 0.000 1.154 283 I CB 1.469 39.431 38.000 -0.064 0.000 1.315 283 I HN 0.750 nan 8.210 nan 0.000 0.448 284 Q N 5.142 124.960 119.800 0.029 0.000 2.528 284 Q HA 0.621 4.960 4.340 -0.002 0.000 0.289 284 Q C -0.659 175.371 176.000 0.049 0.000 1.091 284 Q CA -1.154 54.677 55.803 0.047 0.000 0.797 284 Q CB 2.405 31.179 28.738 0.061 0.000 1.466 284 Q HN 0.494 nan 8.270 nan 0.000 0.436 285 R N 1.225 121.761 120.500 0.060 0.000 2.267 285 R HA 0.067 4.406 4.340 -0.002 0.000 0.319 285 R C -0.351 175.984 176.300 0.059 0.000 1.067 285 R CA -0.087 56.047 56.100 0.056 0.000 0.936 285 R CB 0.757 31.096 30.300 0.065 0.000 1.006 285 R HN 0.763 nan 8.270 nan 0.000 0.452 286 E N 2.986 123.218 120.200 0.053 0.000 2.558 286 E HA -0.067 4.282 4.350 -0.002 0.000 0.255 286 E C 0.475 177.106 176.600 0.052 0.000 0.968 286 E CA 1.372 57.804 56.400 0.052 0.000 0.939 286 E CB 0.238 29.966 29.700 0.047 0.000 0.921 286 E HN 0.917 nan 8.360 nan 0.000 0.477 287 G N 3.132 111.965 108.800 0.054 0.000 2.232 287 G HA2 -0.314 3.646 3.960 -0.002 0.000 0.226 287 G HA3 -0.314 3.646 3.960 -0.002 0.000 0.226 287 G C 0.251 175.190 174.900 0.065 0.000 0.996 287 G CA 0.199 45.331 45.100 0.054 0.000 0.626 287 G HN 0.893 nan 8.290 nan 0.000 0.509 288 S N 0.306 116.051 115.700 0.075 0.000 2.600 288 S HA 0.556 5.025 4.470 -0.002 0.000 0.265 288 S C 0.570 175.232 174.600 0.104 0.000 1.325 288 S CA 0.326 58.582 58.200 0.094 0.000 1.002 288 S CB 1.410 64.673 63.200 0.106 0.000 0.921 288 S HN 0.810 nan 8.310 nan 0.000 0.554 289 R N 0.280 120.858 120.500 0.130 0.000 2.638 289 R HA 0.207 4.546 4.340 -0.002 0.000 0.268 289 R C 1.279 177.665 176.300 0.143 0.000 1.006 289 R CA 0.569 56.753 56.100 0.140 0.000 1.088 289 R CB -0.064 30.350 30.300 0.190 0.000 0.950 289 R HN 0.854 nan 8.270 nan 0.000 0.419 290 A N 3.262 126.151 122.820 0.114 0.000 1.855 290 A HA 0.017 4.336 4.320 -0.002 0.000 0.213 290 A C 0.969 178.626 177.584 0.121 0.000 1.195 290 A CA 1.793 53.889 52.037 0.097 0.000 0.610 290 A CB -0.365 18.675 19.000 0.066 0.000 0.837 290 A HN 0.888 nan 8.150 nan 0.000 0.444 291 D N -1.205 119.281 120.400 0.143 0.000 2.552 291 D HA 0.461 5.100 4.640 -0.002 0.000 0.285 291 D C -0.397 176.050 176.300 0.244 0.000 1.206 291 D CA -0.460 53.651 54.000 0.185 0.000 0.826 291 D CB -0.510 40.356 40.800 0.111 0.000 1.179 291 D HN 0.569 nan 8.370 nan 0.000 0.508 292 H N 0.943 120.181 119.070 0.281 0.000 3.001 292 H HA 0.220 4.775 4.556 -0.002 0.000 0.334 292 H C -1.462 173.953 175.328 0.146 0.000 1.034 292 H CA -0.431 55.726 56.048 0.182 0.000 1.420 292 H CB 1.661 31.499 29.762 0.127 0.000 1.405 292 H HN 0.164 nan 8.280 nan 0.000 0.593 293 P HA -0.160 nan 4.420 nan 0.000 0.219 293 P C 1.530 178.888 177.300 0.096 0.000 1.146 293 P CA 1.023 64.136 63.100 0.021 0.000 0.808 293 P CB 0.094 31.738 31.700 -0.094 0.000 0.779 294 I N -2.090 118.596 120.570 0.193 0.000 2.567 294 I HA -0.165 4.004 4.170 -0.002 0.000 0.257 294 I C 1.139 177.146 176.117 -0.183 0.000 1.184 294 I CA 1.164 62.417 61.300 -0.079 0.000 1.451 294 I CB -0.140 37.676 38.000 -0.306 0.000 1.089 294 I HN -0.003 nan 8.210 nan 0.000 0.441 295 W N -0.153 121.198 121.300 0.085 0.000 2.937 295 W HA -0.000 4.659 4.660 -0.002 0.000 0.245 295 W C 2.513 179.043 176.519 0.018 0.000 1.306 295 W CA 0.019 57.384 57.345 0.034 0.000 1.470 295 W CB -0.062 29.423 29.460 0.042 0.000 1.132 295 W HN 0.006 nan 8.180 nan 0.000 0.675 296 S N -0.056 115.761 115.700 0.195 0.000 2.395 296 S HA -0.008 4.461 4.470 -0.002 0.000 0.225 296 S C 1.148 175.787 174.600 0.065 0.000 1.027 296 S CA 1.070 59.339 58.200 0.115 0.000 0.965 296 S CB -1.055 62.190 63.200 0.075 0.000 0.812 296 S HN 0.523 nan 8.310 nan 0.000 0.482 297 N N 0.000 118.718 118.700 0.031 0.000 1.763 297 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 297 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 297 N CB 0.000 38.490 38.487 0.006 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667