REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vax_1_D 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 0.000 174.697 174.700 -0.005 0.000 1.109 11 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 11 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 12 K N 1.855 122.252 120.400 -0.006 0.000 2.234 12 K HA 0.792 5.112 4.320 -0.000 0.000 0.277 12 K C -0.400 176.195 176.600 -0.008 0.000 1.038 12 K CA -0.496 55.787 56.287 -0.007 0.000 0.888 12 K CB 1.085 33.581 32.500 -0.006 0.000 1.091 12 K HN 0.717 nan 8.250 nan 0.000 0.467 13 V N 2.605 122.514 119.914 -0.008 0.000 2.472 13 V HA 0.540 4.660 4.120 -0.000 0.000 0.290 13 V C -0.269 175.817 176.094 -0.013 0.000 1.037 13 V CA -0.794 61.500 62.300 -0.010 0.000 0.908 13 V CB 1.655 33.473 31.823 -0.008 0.000 0.985 13 V HN 0.637 nan 8.190 nan 0.000 0.454 14 V N 5.322 125.226 119.914 -0.017 0.000 2.680 14 V HA 0.440 4.559 4.120 -0.000 0.000 0.309 14 V C -0.464 175.609 176.094 -0.035 0.000 1.052 14 V CA -0.809 61.478 62.300 -0.023 0.000 0.908 14 V CB 1.997 33.807 31.823 -0.020 0.000 1.001 14 V HN 0.696 nan 8.190 nan 0.000 0.431 15 L N 4.517 125.710 121.223 -0.050 0.000 2.313 15 L HA 0.724 5.064 4.340 -0.000 0.000 0.282 15 L C 0.636 177.457 176.870 -0.081 0.000 1.092 15 L CA 0.896 55.682 54.840 -0.090 0.000 0.831 15 L CB 0.576 42.553 42.059 -0.137 0.000 1.159 15 L HN 0.723 nan 8.230 nan 0.000 0.442 16 G N 3.809 112.563 108.800 -0.076 0.000 2.882 16 G HA2 0.230 4.189 3.960 -0.000 0.000 0.164 16 G HA3 0.230 4.189 3.960 -0.000 0.000 0.164 16 G C -0.618 174.247 174.900 -0.057 0.000 1.429 16 G CA -0.646 44.422 45.100 -0.053 0.000 1.059 16 G HN 0.666 nan 8.290 nan 0.000 0.581 17 Q N 0.359 120.138 119.800 -0.035 0.000 2.349 17 Q HA 0.277 4.617 4.340 -0.000 0.000 0.287 17 Q C -0.481 175.505 176.000 -0.024 0.000 1.044 17 Q CA 0.703 56.494 55.803 -0.021 0.000 0.918 17 Q CB 0.398 29.128 28.738 -0.013 0.000 1.242 17 Q HN 0.661 nan 8.270 nan 0.000 0.405 18 N N 0.104 118.810 118.700 0.010 0.000 2.598 18 N HA 0.363 5.103 4.740 -0.000 0.000 0.263 18 N C -1.889 173.693 175.510 0.121 0.000 1.254 18 N CA -0.930 52.146 53.050 0.042 0.000 0.863 18 N CB 1.470 39.940 38.487 -0.029 0.000 1.586 18 N HN 0.577 nan 8.380 nan 0.000 0.491 19 Q N -0.624 119.245 119.800 0.114 0.000 2.522 19 Q HA 0.564 4.904 4.340 -0.000 0.000 0.285 19 Q C -1.863 174.190 176.000 0.088 0.000 0.982 19 Q CA -1.087 54.770 55.803 0.090 0.000 0.805 19 Q CB 2.026 30.737 28.738 -0.045 0.000 1.457 19 Q HN 0.814 nan 8.270 nan 0.000 0.394 20 Y N -1.480 118.686 120.300 -0.224 0.000 2.624 20 Y HA 0.880 5.429 4.550 -0.000 0.000 0.334 20 Y C -0.730 174.989 175.900 -0.302 0.000 1.155 20 Y CA -0.023 57.924 58.100 -0.254 0.000 1.046 20 Y CB 1.325 39.604 38.460 -0.301 0.000 1.316 20 Y HN 1.127 nan 8.280 nan 0.000 0.457 21 G N 1.579 110.042 108.800 -0.562 0.000 2.336 21 G HA2 0.388 4.348 3.960 -0.000 0.000 0.286 21 G HA3 0.388 4.348 3.960 -0.000 0.000 0.286 21 G C -2.186 172.533 174.900 -0.301 0.000 1.269 21 G CA -1.146 43.582 45.100 -0.621 0.000 0.873 21 G HN 0.630 nan 8.290 nan 0.000 0.494 22 K N 0.358 120.602 120.400 -0.261 0.000 2.213 22 K HA 0.784 5.104 4.320 -0.000 0.000 0.270 22 K C 0.059 176.581 176.600 -0.130 0.000 1.002 22 K CA 0.224 56.422 56.287 -0.147 0.000 0.868 22 K CB 1.177 33.614 32.500 -0.105 0.000 1.093 22 K HN 1.010 nan 8.250 nan 0.000 0.454 23 A N 3.586 126.351 122.820 -0.092 0.000 2.312 23 A HA 0.431 4.751 4.320 -0.000 0.000 0.328 23 A C -0.811 176.751 177.584 -0.036 0.000 1.158 23 A CA -0.407 51.586 52.037 -0.074 0.000 0.821 23 A CB 0.159 19.119 19.000 -0.067 0.000 1.170 23 A HN 0.935 nan 8.150 nan 0.000 0.490 24 E N -0.167 120.019 120.200 -0.024 0.000 2.240 24 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 24 E C -0.838 175.778 176.600 0.026 0.000 1.385 24 E CA 0.387 56.794 56.400 0.011 0.000 0.686 24 E CB -1.482 28.232 29.700 0.023 0.000 1.125 24 E HN 0.383 nan 8.360 nan 0.000 0.359 25 V N 2.285 122.202 119.914 0.005 0.000 2.389 25 V HA 0.107 4.227 4.120 -0.000 0.000 0.264 25 V C 0.851 176.971 176.094 0.043 0.000 1.049 25 V CA -0.169 62.133 62.300 0.004 0.000 0.932 25 V CB 0.894 32.648 31.823 -0.114 0.000 1.011 25 V HN 0.206 nan 8.190 nan 0.000 0.475 26 R N 4.501 125.076 120.500 0.126 0.000 2.248 26 R HA 0.410 4.750 4.340 -0.000 0.000 0.328 26 R C -0.646 175.788 176.300 0.224 0.000 1.067 26 R CA -0.441 55.759 56.100 0.167 0.000 0.924 26 R CB 1.011 31.405 30.300 0.156 0.000 1.013 26 R HN 0.550 nan 8.270 nan 0.000 0.454 27 L N 3.058 124.388 121.223 0.179 0.000 2.365 27 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 27 L C -1.127 175.835 176.870 0.153 0.000 1.000 27 L CA -0.647 54.320 54.840 0.210 0.000 0.819 27 L CB 2.253 44.360 42.059 0.080 0.000 1.284 27 L HN 0.242 nan 8.230 nan 0.000 0.418 28 V N 4.361 124.354 119.914 0.131 0.000 2.443 28 V HA 0.510 4.629 4.120 -0.000 0.000 0.293 28 V C -0.577 175.516 176.094 -0.001 0.000 1.021 28 V CA -0.660 61.663 62.300 0.039 0.000 0.848 28 V CB 1.451 33.267 31.823 -0.012 0.000 0.998 28 V HN 0.747 nan 8.190 nan 0.000 0.424 29 K N 4.662 125.036 120.400 -0.043 0.000 2.293 29 K HA 0.611 4.931 4.320 -0.000 0.000 0.267 29 K C -1.120 175.368 176.600 -0.187 0.000 1.010 29 K CA -0.293 55.938 56.287 -0.094 0.000 0.875 29 K CB 1.509 33.936 32.500 -0.122 0.000 1.106 29 K HN 0.397 nan 8.250 nan 0.000 0.450 30 V N 4.436 124.243 119.914 -0.178 0.000 2.394 30 V HA 0.340 4.460 4.120 -0.000 0.000 0.282 30 V C -0.289 175.669 176.094 -0.227 0.000 1.031 30 V CA -0.673 61.496 62.300 -0.219 0.000 0.881 30 V CB 1.619 33.316 31.823 -0.209 0.000 0.982 30 V HN 0.837 nan 8.190 nan 0.000 0.451 31 T N 6.027 120.448 114.554 -0.221 0.000 2.738 31 T HA 0.402 4.752 4.350 -0.000 0.000 0.298 31 T C 0.480 175.046 174.700 -0.224 0.000 0.962 31 T CA -0.483 61.502 62.100 -0.191 0.000 0.972 31 T CB 0.191 68.970 68.868 -0.149 0.000 0.928 31 T HN 0.835 nan 8.240 nan 0.000 0.474 32 R N 1.485 121.825 120.500 -0.266 0.000 2.734 32 R HA 0.221 4.561 4.340 -0.000 0.000 0.395 32 R C 0.462 176.697 176.300 -0.108 0.000 1.096 32 R CA -0.563 55.337 56.100 -0.333 0.000 1.071 32 R CB -0.703 29.135 30.300 -0.770 0.000 1.348 32 R HN 0.391 nan 8.270 nan 0.000 0.600 33 N N -0.034 118.632 118.700 -0.056 0.000 2.396 33 N HA -0.108 4.631 4.740 -0.000 0.000 0.180 33 N C 0.288 175.807 175.510 0.015 0.000 1.028 33 N CA 1.175 54.211 53.050 -0.023 0.000 0.893 33 N CB 0.189 38.661 38.487 -0.026 0.000 0.967 33 N HN 0.470 nan 8.380 nan 0.000 0.440 34 T N -5.554 109.030 114.554 0.050 0.000 2.907 34 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 34 T C 0.852 175.644 174.700 0.154 0.000 1.066 34 T CA -0.567 61.579 62.100 0.076 0.000 1.012 34 T CB 1.559 70.463 68.868 0.060 0.000 1.184 34 T HN 0.013 nan 8.240 nan 0.000 0.522 35 A N 0.348 123.240 122.820 0.119 0.000 2.131 35 A HA 0.061 4.380 4.320 -0.000 0.000 0.220 35 A C 1.583 179.250 177.584 0.138 0.000 1.158 35 A CA 0.975 53.081 52.037 0.116 0.000 0.665 35 A CB -0.669 18.359 19.000 0.047 0.000 0.795 35 A HN 0.678 nan 8.150 nan 0.000 0.460 36 R N 1.349 121.945 120.500 0.161 0.000 2.608 36 R HA 0.204 4.544 4.340 -0.000 0.000 0.277 36 R C -0.557 175.916 176.300 0.288 0.000 1.341 36 R CA -0.180 56.019 56.100 0.164 0.000 1.199 36 R CB -1.202 29.160 30.300 0.104 0.000 1.156 36 R HN 0.652 nan 8.270 nan 0.000 0.558 37 H N 1.613 120.792 119.070 0.183 0.000 2.790 37 H HA 0.097 4.653 4.556 -0.000 0.000 0.358 37 H C -0.067 175.412 175.328 0.251 0.000 1.103 37 H CA -0.127 56.046 56.048 0.208 0.000 1.426 37 H CB 0.992 30.931 29.762 0.295 0.000 1.424 37 H HN 0.407 nan 8.280 nan 0.000 0.599 38 E N 2.192 122.499 120.200 0.179 0.000 2.256 38 E HA 0.364 4.714 4.350 -0.000 0.000 0.267 38 E C -0.523 175.965 176.600 -0.187 0.000 0.892 38 E CA -0.802 55.619 56.400 0.035 0.000 0.775 38 E CB 2.711 32.402 29.700 -0.015 0.000 1.207 38 E HN 0.337 nan 8.360 nan 0.000 0.420 39 I N 1.752 122.126 120.570 -0.327 0.000 2.466 39 I HA 0.271 4.441 4.170 -0.000 0.000 0.289 39 I C -0.370 175.596 176.117 -0.253 0.000 1.026 39 I CA -0.538 60.487 61.300 -0.460 0.000 1.078 39 I CB 1.664 39.094 38.000 -0.950 0.000 1.249 39 I HN 0.347 nan 8.210 nan 0.000 0.429 40 Q N 3.961 123.635 119.800 -0.210 0.000 2.327 40 Q HA 0.359 4.699 4.340 -0.000 0.000 0.270 40 Q C -1.216 174.776 176.000 -0.013 0.000 1.022 40 Q CA -0.634 55.111 55.803 -0.097 0.000 0.773 40 Q CB 2.747 31.372 28.738 -0.189 0.000 1.251 40 Q HN 0.380 nan 8.270 nan 0.000 0.457 41 D N 3.924 124.375 120.400 0.087 0.000 2.440 41 D HA 0.457 5.097 4.640 -0.000 0.000 0.239 41 D C -1.274 175.109 176.300 0.139 0.000 1.084 41 D CA -0.232 53.895 54.000 0.211 0.000 0.843 41 D CB 0.818 41.931 40.800 0.521 0.000 1.097 41 D HN 0.460 nan 8.370 nan 0.000 0.531 42 L N 2.834 124.117 121.223 0.100 0.000 2.333 42 L HA 0.520 4.860 4.340 -0.000 0.000 0.263 42 L C 0.197 177.110 176.870 0.071 0.000 1.014 42 L CA -0.981 53.831 54.840 -0.046 0.000 0.820 42 L CB 2.333 44.340 42.059 -0.087 0.000 1.352 42 L HN 0.277 nan 8.230 nan 0.000 0.421 43 N N 0.778 119.460 118.700 -0.031 0.000 2.569 43 N HA 0.445 5.185 4.740 -0.000 0.000 0.254 43 N C -1.622 173.878 175.510 -0.017 0.000 1.004 43 N CA -0.335 52.762 53.050 0.078 0.000 0.904 43 N CB 1.489 40.087 38.487 0.184 0.000 1.165 43 N HN 0.242 nan 8.380 nan 0.000 0.513 44 V N 2.260 122.170 119.914 -0.007 0.000 2.472 44 V HA 0.449 4.569 4.120 -0.000 0.000 0.290 44 V C 0.264 176.339 176.094 -0.033 0.000 1.037 44 V CA -0.258 62.032 62.300 -0.017 0.000 0.908 44 V CB 1.599 33.430 31.823 0.013 0.000 0.985 44 V HN 0.524 nan 8.190 nan 0.000 0.454 45 T N 3.158 117.686 114.554 -0.044 0.000 2.848 45 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 45 T C -0.442 174.186 174.700 -0.120 0.000 0.995 45 T CA -0.394 61.654 62.100 -0.088 0.000 0.970 45 T CB 1.525 70.331 68.868 -0.104 0.000 0.976 45 T HN 0.716 nan 8.240 nan 0.000 0.441 46 S N 3.387 118.975 115.700 -0.188 0.000 2.561 46 S HA 0.594 5.064 4.470 -0.000 0.000 0.303 46 S C -1.274 172.988 174.600 -0.564 0.000 1.110 46 S CA -0.615 57.388 58.200 -0.330 0.000 1.034 46 S CB 0.852 64.014 63.200 -0.064 0.000 1.010 46 S HN 0.673 nan 8.310 nan 0.000 0.482 47 Q N 3.423 122.710 119.800 -0.857 0.000 2.315 47 Q HA 0.530 4.870 4.340 -0.000 0.000 0.273 47 Q C -1.284 174.215 176.000 -0.835 0.000 1.053 47 Q CA -0.702 54.653 55.803 -0.747 0.000 0.817 47 Q CB 2.241 30.670 28.738 -0.516 0.000 1.326 47 Q HN 0.650 nan 8.270 nan 0.000 0.423 48 L N 1.484 122.315 121.223 -0.652 0.000 2.334 48 L HA 0.693 5.033 4.340 -0.000 0.000 0.272 48 L C -0.200 176.719 176.870 0.081 0.000 1.020 48 L CA -0.892 53.773 54.840 -0.291 0.000 0.812 48 L CB 1.372 43.329 42.059 -0.170 0.000 1.264 48 L HN 0.421 nan 8.230 nan 0.000 0.439 49 R N 0.168 120.804 120.500 0.226 0.000 2.795 49 R HA 0.847 5.187 4.340 -0.000 0.000 0.275 49 R C -0.331 176.100 176.300 0.218 0.000 0.981 49 R CA -0.485 55.796 56.100 0.301 0.000 0.917 49 R CB 2.312 32.666 30.300 0.090 0.000 1.202 49 R HN 0.888 nan 8.270 nan 0.000 0.469 50 G N 0.765 109.575 108.800 0.015 0.000 2.441 50 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.222 50 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.222 50 G C -1.777 172.838 174.900 -0.474 0.000 1.254 50 G CA -0.745 44.198 45.100 -0.261 0.000 0.959 50 G HN 0.527 nan 8.290 nan 0.000 0.474 51 D N 0.360 120.445 120.400 -0.523 0.000 2.441 51 D HA 0.577 5.216 4.640 -0.000 0.000 0.221 51 D C -0.135 175.919 176.300 -0.411 0.000 1.156 51 D CA -0.374 53.437 54.000 -0.315 0.000 0.896 51 D CB -0.374 40.387 40.800 -0.065 0.000 1.028 51 D HN 0.244 nan 8.370 nan 0.000 0.509 52 F N 2.040 122.088 119.950 0.163 0.000 2.805 52 F HA 0.197 4.724 4.527 -0.000 0.000 0.317 52 F C 1.720 177.621 175.800 0.167 0.000 1.146 52 F CA -0.627 57.462 58.000 0.148 0.000 1.265 52 F CB 0.601 39.702 39.000 0.167 0.000 0.992 52 F HN 0.264 nan 8.300 nan 0.000 0.511 53 E N 1.978 122.280 120.200 0.170 0.000 2.023 53 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 53 E C 2.326 178.980 176.600 0.091 0.000 1.003 53 E CA 1.970 58.429 56.400 0.099 0.000 0.809 53 E CB -0.123 29.593 29.700 0.028 0.000 0.755 53 E HN 0.314 nan 8.360 nan 0.000 0.449 54 A N 0.656 123.484 122.820 0.014 0.000 1.972 54 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 54 A C 2.419 179.974 177.584 -0.048 0.000 1.169 54 A CA 2.089 54.096 52.037 -0.050 0.000 0.635 54 A CB -1.007 17.903 19.000 -0.150 0.000 0.810 54 A HN 0.414 nan 8.150 nan 0.000 0.446 55 A N -0.739 122.063 122.820 -0.029 0.000 1.902 55 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 55 A C 1.962 179.445 177.584 -0.168 0.000 1.181 55 A CA 1.986 53.945 52.037 -0.130 0.000 0.623 55 A CB -0.758 18.129 19.000 -0.188 0.000 0.818 55 A HN 0.676 nan 8.150 nan 0.000 0.443 56 H N -0.629 118.405 119.070 -0.060 0.000 2.343 56 H HA -0.022 4.534 4.556 -0.000 0.000 0.303 56 H C 2.591 177.890 175.328 -0.048 0.000 1.068 56 H CA 2.032 58.047 56.048 -0.054 0.000 1.359 56 H CB -0.246 29.499 29.762 -0.027 0.000 1.402 56 H HN 0.638 nan 8.280 nan 0.000 0.515 57 T N -2.723 111.883 114.554 0.087 0.000 3.014 57 T HA 0.204 4.553 4.350 -0.000 0.000 0.263 57 T C 1.769 176.463 174.700 -0.009 0.000 1.078 57 T CA 0.758 62.876 62.100 0.029 0.000 1.135 57 T CB 0.113 68.992 68.868 0.017 0.000 0.895 57 T HN 0.313 nan 8.240 nan 0.000 0.480 58 A N -0.098 122.704 122.820 -0.030 0.000 2.498 58 A HA 0.703 5.023 4.320 -0.000 0.000 0.238 58 A C 1.721 179.264 177.584 -0.068 0.000 1.225 58 A CA 0.445 52.453 52.037 -0.048 0.000 0.978 58 A CB -0.163 18.804 19.000 -0.055 0.000 1.142 58 A HN 1.289 nan 8.150 nan 0.000 0.552 59 G N 0.583 109.331 108.800 -0.087 0.000 2.160 59 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 59 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 59 G C -0.188 174.642 174.900 -0.117 0.000 1.008 59 G CA 0.436 45.470 45.100 -0.111 0.000 0.724 59 G HN 0.717 nan 8.290 nan 0.000 0.514 60 D N 0.100 120.426 120.400 -0.125 0.000 2.316 60 D HA 0.337 4.977 4.640 -0.000 0.000 0.245 60 D C 1.108 177.304 176.300 -0.173 0.000 1.171 60 D CA -0.657 53.257 54.000 -0.142 0.000 0.856 60 D CB 0.195 40.900 40.800 -0.158 0.000 1.090 60 D HN 0.076 nan 8.370 nan 0.000 0.476 61 N N 3.200 121.808 118.700 -0.154 0.000 2.313 61 N HA 0.064 4.804 4.740 -0.000 0.000 0.207 61 N C 1.212 176.634 175.510 -0.146 0.000 1.141 61 N CA 0.088 53.046 53.050 -0.154 0.000 0.830 61 N CB 0.689 39.102 38.487 -0.124 0.000 1.008 61 N HN 0.513 nan 8.380 nan 0.000 0.481 62 A N 0.464 123.161 122.820 -0.205 0.000 1.948 62 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 62 A C 1.439 178.862 177.584 -0.270 0.000 1.177 62 A CA 1.416 53.323 52.037 -0.217 0.000 0.636 62 A CB -0.440 18.385 19.000 -0.293 0.000 0.815 62 A HN 0.266 nan 8.150 nan 0.000 0.449 63 H N -1.392 117.366 119.070 -0.520 0.000 2.553 63 H HA 0.234 4.790 4.556 -0.000 0.000 0.265 63 H C 0.053 175.367 175.328 -0.024 0.000 0.964 63 H CA -0.154 55.382 56.048 -0.854 0.000 1.156 63 H CB -0.218 29.028 29.762 -0.860 0.000 1.411 63 H HN 0.173 nan 8.280 nan 0.000 0.558 64 V N 2.604 122.549 119.914 0.051 0.000 2.313 64 V HA 0.031 4.151 4.120 -0.000 0.000 0.252 64 V C 0.410 176.564 176.094 0.100 0.000 1.112 64 V CA -0.439 61.852 62.300 -0.015 0.000 0.984 64 V CB 0.274 31.946 31.823 -0.251 0.000 1.157 64 V HN -0.050 nan 8.190 nan 0.000 0.493 65 V N 5.312 125.343 119.914 0.195 0.000 2.450 65 V HA 0.223 4.343 4.120 -0.000 0.000 0.281 65 V C 1.193 177.346 176.094 0.099 0.000 1.019 65 V CA -0.006 62.323 62.300 0.048 0.000 1.062 65 V CB 0.530 32.220 31.823 -0.221 0.000 0.979 65 V HN 0.942 nan 8.190 nan 0.000 0.477 66 A N 4.591 127.459 122.820 0.079 0.000 2.561 66 A HA 0.189 4.509 4.320 -0.000 0.000 0.234 66 A C 1.737 179.339 177.584 0.031 0.000 1.055 66 A CA 0.559 52.636 52.037 0.068 0.000 0.756 66 A CB 0.070 19.101 19.000 0.052 0.000 0.986 66 A HN 1.160 nan 8.150 nan 0.000 0.505 67 T N -0.506 114.062 114.554 0.022 0.000 2.833 67 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 67 T C 1.249 175.933 174.700 -0.026 0.000 1.054 67 T CA 1.981 64.045 62.100 -0.060 0.000 1.135 67 T CB -0.435 68.403 68.868 -0.050 0.000 0.869 67 T HN 0.727 nan 8.240 nan 0.000 0.466 68 D N 0.965 121.373 120.400 0.013 0.000 2.144 68 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 68 D C 2.153 178.487 176.300 0.058 0.000 0.984 68 D CA 1.506 55.528 54.000 0.036 0.000 0.834 68 D CB -0.388 40.437 40.800 0.041 0.000 0.955 68 D HN 0.418 nan 8.370 nan 0.000 0.465 69 T N -0.290 114.304 114.554 0.067 0.000 2.777 69 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 69 T C 1.869 176.651 174.700 0.137 0.000 1.040 69 T CA 1.023 63.190 62.100 0.112 0.000 1.141 69 T CB -0.222 68.734 68.868 0.146 0.000 0.868 69 T HN 0.273 nan 8.240 nan 0.000 0.444 70 Q N 0.689 120.541 119.800 0.087 0.000 2.096 70 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 70 Q C 2.403 178.443 176.000 0.066 0.000 0.982 70 Q CA 1.259 57.127 55.803 0.108 0.000 0.850 70 Q CB -0.169 28.440 28.738 -0.215 0.000 0.901 70 Q HN 0.434 nan 8.270 nan 0.000 0.422 71 K N 0.734 121.143 120.400 0.016 0.000 2.026 71 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 71 K C 1.608 178.235 176.600 0.044 0.000 1.048 71 K CA 1.466 57.752 56.287 -0.000 0.000 0.929 71 K CB 0.023 32.557 32.500 0.057 0.000 0.713 71 K HN 0.129 nan 8.250 nan 0.000 0.439 72 N N 0.414 119.181 118.700 0.111 0.000 2.149 72 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 72 N C 1.657 177.194 175.510 0.045 0.000 1.019 72 N CA 1.802 54.939 53.050 0.145 0.000 0.857 72 N CB -0.747 37.806 38.487 0.110 0.000 0.997 72 N HN 0.272 nan 8.380 nan 0.000 0.426 73 T N 0.715 115.234 114.554 -0.059 0.000 2.788 73 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 73 T C 2.160 176.591 174.700 -0.449 0.000 1.044 73 T CA 0.733 62.614 62.100 -0.364 0.000 1.139 73 T CB -0.321 68.297 68.868 -0.417 0.000 0.867 73 T HN -0.020 nan 8.240 nan 0.000 0.454 74 V N 0.414 120.179 119.914 -0.247 0.000 2.287 74 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 74 V C 2.174 178.261 176.094 -0.011 0.000 1.053 74 V CA 1.660 63.850 62.300 -0.182 0.000 1.027 74 V CB -0.753 30.914 31.823 -0.260 0.000 0.646 74 V HN 0.465 nan 8.190 nan 0.000 0.447 75 Y N 0.511 120.867 120.300 0.093 0.000 2.200 75 Y HA -0.068 4.482 4.550 -0.000 0.000 0.290 75 Y C 2.511 178.486 175.900 0.125 0.000 1.137 75 Y CA 0.964 59.129 58.100 0.108 0.000 1.163 75 Y CB -1.150 37.348 38.460 0.063 0.000 0.988 75 Y HN 0.181 nan 8.280 nan 0.000 0.518 76 A N -0.291 122.665 122.820 0.227 0.000 1.902 76 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 76 A C 2.190 179.985 177.584 0.352 0.000 1.181 76 A CA 1.447 53.611 52.037 0.211 0.000 0.623 76 A CB -1.322 17.750 19.000 0.120 0.000 0.818 76 A HN 0.514 nan 8.150 nan 0.000 0.443 77 F N -0.259 119.733 119.950 0.070 0.000 2.259 77 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 77 F C 2.811 178.790 175.800 0.299 0.000 1.088 77 F CA 0.262 58.325 58.000 0.106 0.000 1.358 77 F CB -0.047 38.940 39.000 -0.023 0.000 1.040 77 F HN 0.325 nan 8.300 nan 0.000 0.505 78 A N 0.423 123.564 122.820 0.535 0.000 2.019 78 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 78 A C 1.964 179.703 177.584 0.259 0.000 1.164 78 A CA 1.567 53.816 52.037 0.354 0.000 0.644 78 A CB -0.665 18.467 19.000 0.220 0.000 0.805 78 A HN 0.263 nan 8.150 nan 0.000 0.449 79 R N 0.899 121.529 120.500 0.218 0.000 2.105 79 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 79 R C 0.895 177.245 176.300 0.083 0.000 1.135 79 R CA 2.100 58.274 56.100 0.123 0.000 0.967 79 R CB -0.579 29.788 30.300 0.111 0.000 0.861 79 R HN 0.506 nan 8.270 nan 0.000 0.442 80 D N -0.316 120.148 120.400 0.107 0.000 2.347 80 D HA 0.125 4.765 4.640 -0.000 0.000 0.215 80 D C 0.732 177.064 176.300 0.054 0.000 0.976 80 D CA 1.206 55.238 54.000 0.054 0.000 0.884 80 D CB -0.001 40.810 40.800 0.018 0.000 0.915 80 D HN 0.449 nan 8.370 nan 0.000 0.526 81 G N 1.127 109.988 108.800 0.100 0.000 2.781 81 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.683 81 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.683 81 G C -0.655 174.340 174.900 0.158 0.000 1.390 81 G CA -0.447 44.633 45.100 -0.032 0.000 0.850 81 G HN 0.235 nan 8.290 nan 0.000 0.557 82 F N -3.221 116.695 119.950 -0.057 0.000 2.635 82 F HA 0.803 5.330 4.527 -0.000 0.000 0.314 82 F C 0.720 176.510 175.800 -0.017 0.000 1.119 82 F CA -0.359 57.635 58.000 -0.010 0.000 1.000 82 F CB 0.731 39.748 39.000 0.029 0.000 1.278 82 F HN 1.277 nan 8.300 nan 0.000 0.446 83 A N 1.125 124.020 122.820 0.125 0.000 1.898 83 A HA 0.315 4.635 4.320 -0.000 0.000 0.216 83 A C 0.983 178.642 177.584 0.125 0.000 1.181 83 A CA 1.937 54.015 52.037 0.069 0.000 0.620 83 A CB -0.719 18.336 19.000 0.091 0.000 0.819 83 A HN 1.178 nan 8.150 nan 0.000 0.442 84 T N -6.508 108.190 114.554 0.240 0.000 2.864 84 T HA 0.445 4.795 4.350 -0.000 0.000 0.299 84 T C 0.627 175.480 174.700 0.255 0.000 1.166 84 T CA 0.235 62.470 62.100 0.226 0.000 1.007 84 T CB 1.132 70.126 68.868 0.209 0.000 1.219 84 T HN -0.038 nan 8.240 nan 0.000 0.506 85 T N 0.953 115.581 114.554 0.123 0.000 2.746 85 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 85 T C 1.633 176.287 174.700 -0.077 0.000 1.039 85 T CA 2.002 64.112 62.100 0.017 0.000 1.142 85 T CB -0.444 68.380 68.868 -0.074 0.000 0.866 85 T HN 0.771 nan 8.240 nan 0.000 0.444 86 E N 0.976 121.031 120.200 -0.242 0.000 2.085 86 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 86 E C 2.179 178.607 176.600 -0.288 0.000 0.994 86 E CA 1.085 57.198 56.400 -0.479 0.000 0.801 86 E CB -0.186 28.688 29.700 -1.378 0.000 0.743 86 E HN 0.626 nan 8.360 nan 0.000 0.453 87 E N -0.346 119.787 120.200 -0.111 0.000 2.110 87 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 87 E C 1.803 178.418 176.600 0.024 0.000 0.988 87 E CA 0.862 57.278 56.400 0.026 0.000 0.804 87 E CB -0.166 29.622 29.700 0.147 0.000 0.745 87 E HN 0.279 nan 8.360 nan 0.000 0.458 88 F N 1.419 121.272 119.950 -0.161 0.000 2.146 88 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 88 F C 1.944 177.594 175.800 -0.250 0.000 1.096 88 F CA 1.238 59.055 58.000 -0.305 0.000 1.275 88 F CB -0.240 38.297 39.000 -0.771 0.000 1.008 88 F HN 0.002 nan 8.300 nan 0.000 0.480 89 L N -0.508 120.568 121.223 -0.244 0.000 2.083 89 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 89 L C 2.501 179.171 176.870 -0.333 0.000 1.083 89 L CA 1.026 55.692 54.840 -0.291 0.000 0.752 89 L CB -0.827 41.155 42.059 -0.128 0.000 0.899 89 L HN 0.193 nan 8.230 nan 0.000 0.433 90 L N -0.430 120.649 121.223 -0.241 0.000 2.083 90 L HA -0.225 4.114 4.340 -0.000 0.000 0.209 90 L C 2.874 179.587 176.870 -0.263 0.000 1.083 90 L CA 1.199 55.911 54.840 -0.212 0.000 0.752 90 L CB -0.449 41.541 42.059 -0.115 0.000 0.899 90 L HN 0.265 nan 8.230 nan 0.000 0.433 91 R N 0.371 120.712 120.500 -0.265 0.000 2.075 91 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 91 R C 2.332 178.489 176.300 -0.239 0.000 1.126 91 R CA 1.244 57.191 56.100 -0.255 0.000 0.963 91 R CB -0.143 29.993 30.300 -0.272 0.000 0.858 91 R HN 0.297 nan 8.270 nan 0.000 0.435 92 L N -0.446 120.539 121.223 -0.397 0.000 2.017 92 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 92 L C 2.606 179.021 176.870 -0.758 0.000 1.073 92 L CA 1.495 56.038 54.840 -0.495 0.000 0.745 92 L CB -0.835 40.850 42.059 -0.625 0.000 0.894 92 L HN 0.438 nan 8.230 nan 0.000 0.432 93 G N -0.066 108.018 108.800 -1.193 0.000 2.446 93 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 93 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 93 G C 1.669 176.190 174.900 -0.632 0.000 1.168 93 G CA 1.032 45.183 45.100 -1.582 0.000 0.771 93 G HN 0.290 nan 8.290 nan 0.000 0.551 94 K N -0.236 119.940 120.400 -0.374 0.000 2.057 94 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 94 K C 2.240 178.747 176.600 -0.156 0.000 1.049 94 K CA 1.687 57.855 56.287 -0.198 0.000 0.931 94 K CB -0.332 32.074 32.500 -0.156 0.000 0.714 94 K HN 0.472 nan 8.250 nan 0.000 0.440 95 H N -0.371 118.542 119.070 -0.263 0.000 2.290 95 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 95 H C 1.622 176.797 175.328 -0.256 0.000 1.087 95 H CA 2.551 58.437 56.048 -0.270 0.000 1.291 95 H CB -0.363 29.222 29.762 -0.295 0.000 1.369 95 H HN 0.187 nan 8.280 nan 0.000 0.492 96 F N 0.377 120.229 119.950 -0.162 0.000 2.146 96 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 96 F C 2.959 178.787 175.800 0.047 0.000 1.096 96 F CA 1.696 59.697 58.000 0.002 0.000 1.275 96 F CB -1.079 38.062 39.000 0.234 0.000 1.008 96 F HN 0.414 nan 8.300 nan 0.000 0.480 97 T N -2.211 112.439 114.554 0.159 0.000 2.821 97 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 97 T C 1.559 176.235 174.700 -0.041 0.000 1.046 97 T CA 1.486 63.642 62.100 0.093 0.000 1.139 97 T CB -0.450 68.468 68.868 0.085 0.000 0.871 97 T HN 0.367 nan 8.240 nan 0.000 0.454 98 E N 0.849 120.979 120.200 -0.116 0.000 2.318 98 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 98 E C 2.356 178.781 176.600 -0.293 0.000 0.998 98 E CA 0.381 56.679 56.400 -0.171 0.000 0.859 98 E CB -0.169 29.444 29.700 -0.147 0.000 0.812 98 E HN 0.672 nan 8.360 nan 0.000 0.492 99 G N 0.591 109.127 108.800 -0.440 0.000 2.623 99 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.214 99 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.214 99 G C 0.156 174.337 174.900 -1.199 0.000 1.138 99 G CA 0.080 44.688 45.100 -0.820 0.000 0.794 99 G HN 0.006 nan 8.290 nan 0.000 0.535 100 F N 0.175 119.860 119.950 -0.442 0.000 2.562 100 F HA 0.362 4.889 4.527 -0.000 0.000 0.319 100 F C 0.253 175.586 175.800 -0.778 0.000 1.154 100 F CA -1.304 56.202 58.000 -0.823 0.000 0.931 100 F CB 1.895 40.263 39.000 -1.054 0.000 1.198 100 F HN -0.160 nan 8.300 nan 0.000 0.444 101 D N 1.832 121.902 120.400 -0.549 0.000 2.182 101 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 101 D C 1.764 177.953 176.300 -0.184 0.000 0.986 101 D CA 1.711 55.559 54.000 -0.254 0.000 0.847 101 D CB -0.059 40.698 40.800 -0.071 0.000 0.942 101 D HN 0.778 nan 8.370 nan 0.000 0.467 102 W N 0.682 121.909 121.300 -0.121 0.000 3.047 102 W HA 0.244 4.904 4.660 -0.000 0.000 0.250 102 W C 0.078 176.457 176.519 -0.234 0.000 1.314 102 W CA -0.317 56.859 57.345 -0.282 0.000 1.540 102 W CB -0.458 28.583 29.460 -0.699 0.000 1.127 102 W HN -0.357 nan 8.180 nan 0.000 0.679 103 V N 3.270 123.009 119.914 -0.291 0.000 2.334 103 V HA 0.140 4.260 4.120 -0.000 0.000 0.267 103 V C 1.227 177.318 176.094 -0.003 0.000 1.040 103 V CA 0.453 62.722 62.300 -0.052 0.000 0.866 103 V CB 0.719 32.576 31.823 0.057 0.000 1.019 103 V HN 0.311 nan 8.190 nan 0.000 0.468 104 T N 0.772 115.337 114.554 0.019 0.000 3.060 104 T HA 0.502 4.852 4.350 -0.000 0.000 0.249 104 T C 0.768 175.518 174.700 0.083 0.000 1.079 104 T CA 0.505 62.624 62.100 0.031 0.000 1.013 104 T CB 0.595 69.466 68.868 0.006 0.000 0.975 104 T HN 0.949 nan 8.240 nan 0.000 0.518 105 G N -1.098 107.784 108.800 0.137 0.000 2.364 105 G HA2 0.596 4.556 3.960 -0.000 0.000 0.286 105 G HA3 0.596 4.556 3.960 -0.000 0.000 0.286 105 G C -0.571 174.434 174.900 0.176 0.000 1.241 105 G CA -0.118 45.097 45.100 0.193 0.000 0.887 105 G HN 0.984 nan 8.290 nan 0.000 0.484 106 G N -1.319 107.483 108.800 0.003 0.000 2.324 106 G HA2 0.573 4.533 3.960 -0.000 0.000 0.293 106 G HA3 0.573 4.533 3.960 -0.000 0.000 0.293 106 G C -1.759 172.722 174.900 -0.699 0.000 1.297 106 G CA -0.163 44.620 45.100 -0.528 0.000 0.853 106 G HN 0.793 nan 8.290 nan 0.000 0.535 107 R N -0.195 119.673 120.500 -1.053 0.000 2.502 107 R HA 0.517 4.857 4.340 -0.000 0.000 0.300 107 R C -1.572 174.205 176.300 -0.872 0.000 0.984 107 R CA -0.830 54.884 56.100 -0.642 0.000 0.882 107 R CB 1.161 31.236 30.300 -0.374 0.000 1.180 107 R HN 0.530 nan 8.270 nan 0.000 0.444 108 W N 3.596 124.832 121.300 -0.107 0.000 2.538 108 W HA 0.633 5.293 4.660 -0.000 0.000 0.322 108 W C -0.672 175.769 176.519 -0.130 0.000 1.028 108 W CA -0.743 56.528 57.345 -0.123 0.000 1.228 108 W CB 2.148 31.540 29.460 -0.115 0.000 1.356 108 W HN 0.620 nan 8.180 nan 0.000 0.452 109 A N 2.174 124.997 122.820 0.005 0.000 2.423 109 A HA 1.022 5.342 4.320 -0.000 0.000 0.304 109 A C -1.334 176.219 177.584 -0.053 0.000 1.104 109 A CA -0.630 51.379 52.037 -0.046 0.000 0.757 109 A CB 1.915 20.864 19.000 -0.086 0.000 1.313 109 A HN 0.750 nan 8.150 nan 0.000 0.423 110 A N 0.429 123.193 122.820 -0.092 0.000 2.589 110 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 110 A C -1.261 176.200 177.584 -0.205 0.000 1.062 110 A CA -0.486 51.476 52.037 -0.125 0.000 0.686 110 A CB 1.159 20.096 19.000 -0.105 0.000 1.282 110 A HN 0.789 nan 8.150 nan 0.000 0.404 111 Q N 0.775 120.396 119.800 -0.297 0.000 2.312 111 Q HA 0.542 4.882 4.340 -0.000 0.000 0.263 111 Q C -0.799 174.732 176.000 -0.783 0.000 0.995 111 Q CA -0.494 55.020 55.803 -0.482 0.000 0.853 111 Q CB 2.466 30.915 28.738 -0.483 0.000 1.300 111 Q HN 0.710 nan 8.270 nan 0.000 0.448 112 Q N 2.762 122.084 119.800 -0.797 0.000 2.322 112 Q HA 0.422 4.762 4.340 -0.000 0.000 0.265 112 Q C -1.563 173.803 176.000 -1.057 0.000 0.985 112 Q CA -0.450 54.856 55.803 -0.828 0.000 0.849 112 Q CB 0.907 29.277 28.738 -0.613 0.000 1.274 112 Q HN 0.513 nan 8.270 nan 0.000 0.449 113 F N 3.041 122.753 119.950 -0.397 0.000 2.421 113 F HA 0.462 4.989 4.527 -0.000 0.000 0.337 113 F C -0.338 175.211 175.800 -0.419 0.000 1.105 113 F CA -0.799 56.972 58.000 -0.382 0.000 1.049 113 F CB 0.918 39.818 39.000 -0.168 0.000 1.139 113 F HN 0.433 nan 8.300 nan 0.000 0.479 114 F N 0.794 120.806 119.950 0.102 0.000 2.397 114 F HA 0.463 4.990 4.527 -0.000 0.000 0.331 114 F C -0.692 175.071 175.800 -0.062 0.000 1.090 114 F CA -0.804 57.245 58.000 0.083 0.000 1.065 114 F CB 1.059 40.103 39.000 0.073 0.000 1.184 114 F HN 0.362 nan 8.300 nan 0.000 0.499 115 W N 1.342 122.807 121.300 0.274 0.000 2.844 115 W HA 0.457 5.117 4.660 -0.000 0.000 0.340 115 W C -1.132 175.531 176.519 0.240 0.000 1.093 115 W CA -0.575 56.889 57.345 0.198 0.000 1.212 115 W CB 1.442 30.941 29.460 0.065 0.000 1.422 115 W HN 0.273 nan 8.180 nan 0.000 0.515 116 D N 1.255 121.947 120.400 0.486 0.000 2.457 116 D HA 0.375 5.014 4.640 -0.000 0.000 0.240 116 D C -0.231 176.318 176.300 0.414 0.000 1.041 116 D CA -0.933 53.285 54.000 0.364 0.000 0.861 116 D CB 1.721 42.648 40.800 0.211 0.000 1.394 116 D HN 0.126 nan 8.370 nan 0.000 0.473 117 R N 0.695 121.369 120.500 0.290 0.000 2.643 117 R HA 0.330 4.670 4.340 -0.000 0.000 0.270 117 R C 0.227 176.550 176.300 0.038 0.000 1.061 117 R CA -0.229 55.915 56.100 0.072 0.000 1.107 117 R CB 0.826 31.121 30.300 -0.008 0.000 0.999 117 R HN 0.340 nan 8.270 nan 0.000 0.460 118 I N 3.570 124.108 120.570 -0.053 0.000 2.322 118 I HA -0.013 4.157 4.170 -0.000 0.000 0.292 118 I C -0.117 175.995 176.117 -0.009 0.000 1.060 118 I CA -0.047 61.245 61.300 -0.014 0.000 1.309 118 I CB 0.454 38.423 38.000 -0.051 0.000 1.415 118 I HN 0.722 nan 8.210 nan 0.000 0.492 119 N N 4.448 123.153 118.700 0.008 0.000 2.716 119 N HA -0.261 4.478 4.740 -0.000 0.000 0.250 119 N C 0.245 175.749 175.510 -0.010 0.000 1.033 119 N CA 1.151 54.203 53.050 0.003 0.000 0.727 119 N CB -1.065 37.423 38.487 0.002 0.000 0.950 119 N HN 0.812 nan 8.380 nan 0.000 0.541 120 D N -2.199 118.196 120.400 -0.009 0.000 2.983 120 D HA -0.291 4.348 4.640 -0.000 0.000 0.225 120 D C -0.227 176.035 176.300 -0.064 0.000 1.174 120 D CA 1.137 55.122 54.000 -0.025 0.000 0.831 120 D CB -0.846 39.940 40.800 -0.022 0.000 1.104 120 D HN 0.679 nan 8.370 nan 0.000 0.421 121 H N 0.335 119.281 119.070 -0.207 0.000 2.790 121 H HA 0.062 4.618 4.556 -0.000 0.000 0.358 121 H C 0.960 176.068 175.328 -0.367 0.000 1.103 121 H CA 0.853 56.722 56.048 -0.299 0.000 1.426 121 H CB 0.966 30.506 29.762 -0.370 0.000 1.424 121 H HN 0.073 nan 8.280 nan 0.000 0.599 122 D N 1.047 121.327 120.400 -0.200 0.000 2.178 122 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 122 D C 1.012 177.292 176.300 -0.034 0.000 0.974 122 D CA 1.473 55.422 54.000 -0.085 0.000 0.841 122 D CB 0.074 40.822 40.800 -0.088 0.000 0.953 122 D HN 0.737 nan 8.370 nan 0.000 0.478 123 H N -2.422 116.656 119.070 0.012 0.000 2.907 123 H HA 0.688 5.244 4.556 -0.000 0.000 0.233 123 H C -0.896 174.154 175.328 -0.464 0.000 1.285 123 H CA -0.514 55.393 56.048 -0.235 0.000 0.981 123 H CB -0.200 29.390 29.762 -0.287 0.000 2.255 123 H HN -0.061 nan 8.280 nan 0.000 0.601 124 A N 1.290 123.491 122.820 -1.033 0.000 2.359 124 A HA 0.640 4.960 4.320 -0.000 0.000 0.303 124 A C -1.696 175.435 177.584 -0.755 0.000 1.066 124 A CA -0.505 51.090 52.037 -0.738 0.000 0.730 124 A CB 1.308 19.765 19.000 -0.906 0.000 1.211 124 A HN 0.197 nan 8.150 nan 0.000 0.439 125 F N 0.642 120.598 119.950 0.010 0.000 2.629 125 F HA 0.764 5.291 4.527 -0.000 0.000 0.316 125 F C 0.595 176.618 175.800 0.372 0.000 1.081 125 F CA -0.650 57.465 58.000 0.191 0.000 0.954 125 F CB 2.322 41.459 39.000 0.229 0.000 1.337 125 F HN 0.579 nan 8.300 nan 0.000 0.474 126 S N 0.460 116.517 115.700 0.595 0.000 2.542 126 S HA 0.762 5.232 4.470 -0.000 0.000 0.293 126 S C -0.922 173.805 174.600 0.212 0.000 1.089 126 S CA -0.948 57.479 58.200 0.377 0.000 0.961 126 S CB 2.125 65.431 63.200 0.177 0.000 1.062 126 S HN 0.693 nan 8.310 nan 0.000 0.483 127 R N 1.756 122.093 120.500 -0.273 0.000 2.442 127 R HA 0.329 4.669 4.340 -0.000 0.000 0.291 127 R C -0.509 175.624 176.300 -0.279 0.000 1.069 127 R CA 0.025 55.692 56.100 -0.723 0.000 1.022 127 R CB 0.084 29.795 30.300 -0.982 0.000 0.976 127 R HN 0.752 nan 8.270 nan 0.000 0.443 128 N N 3.232 121.822 118.700 -0.183 0.000 2.527 128 N HA 0.121 4.861 4.740 -0.000 0.000 0.236 128 N C -0.772 174.734 175.510 -0.006 0.000 0.999 128 N CA -0.161 52.878 53.050 -0.018 0.000 0.935 128 N CB 0.801 39.341 38.487 0.089 0.000 1.132 128 N HN 0.615 nan 8.380 nan 0.000 0.511 129 K N 1.133 121.511 120.400 -0.036 0.000 2.387 129 K HA 0.162 4.482 4.320 -0.000 0.000 0.198 129 K C 0.773 177.393 176.600 0.032 0.000 1.022 129 K CA -0.015 56.261 56.287 -0.018 0.000 1.128 129 K CB 0.425 32.884 32.500 -0.068 0.000 0.853 129 K HN 0.345 nan 8.250 nan 0.000 0.523 130 S N 1.544 117.273 115.700 0.049 0.000 2.555 130 S HA -0.092 4.377 4.470 -0.000 0.000 0.230 130 S C 0.284 174.930 174.600 0.076 0.000 0.978 130 S CA 0.644 58.871 58.200 0.044 0.000 0.934 130 S CB -0.293 62.922 63.200 0.026 0.000 0.766 130 S HN 0.523 nan 8.310 nan 0.000 0.533 131 E N -1.214 119.076 120.200 0.151 0.000 2.396 131 E HA 0.513 4.862 4.350 -0.000 0.000 0.280 131 E C -1.959 174.818 176.600 0.295 0.000 1.065 131 E CA -0.932 55.589 56.400 0.203 0.000 0.831 131 E CB 1.199 31.035 29.700 0.226 0.000 1.272 131 E HN -0.112 nan 8.360 nan 0.000 0.443 132 V N 1.221 121.284 119.914 0.248 0.000 2.638 132 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 132 V C -0.322 175.855 176.094 0.139 0.000 1.052 132 V CA -0.787 61.606 62.300 0.154 0.000 0.885 132 V CB 1.723 33.612 31.823 0.110 0.000 0.999 132 V HN 0.699 nan 8.190 nan 0.000 0.424 133 R N 2.680 123.169 120.500 -0.019 0.000 2.404 133 R HA 0.730 5.070 4.340 -0.000 0.000 0.291 133 R C -0.204 175.989 176.300 -0.180 0.000 1.025 133 R CA -0.067 56.013 56.100 -0.032 0.000 0.991 133 R CB 1.521 31.622 30.300 -0.333 0.000 1.053 133 R HN 0.901 nan 8.270 nan 0.000 0.479 134 T N 0.117 114.603 114.554 -0.113 0.000 2.916 134 T HA 0.830 5.180 4.350 -0.000 0.000 0.292 134 T C -0.976 173.610 174.700 -0.190 0.000 1.055 134 T CA -0.859 61.141 62.100 -0.167 0.000 1.009 134 T CB 1.997 70.787 68.868 -0.130 0.000 1.118 134 T HN 0.681 nan 8.240 nan 0.000 0.497 135 A N 1.177 123.887 122.820 -0.183 0.000 2.517 135 A HA 0.731 5.051 4.320 -0.000 0.000 0.297 135 A C -1.317 176.176 177.584 -0.151 0.000 1.050 135 A CA -0.776 51.153 52.037 -0.182 0.000 0.694 135 A CB 1.766 20.659 19.000 -0.178 0.000 1.277 135 A HN 1.069 nan 8.150 nan 0.000 0.400 136 V N 2.448 122.269 119.914 -0.154 0.000 2.623 136 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 136 V C -1.022 175.020 176.094 -0.086 0.000 1.054 136 V CA -0.429 61.801 62.300 -0.117 0.000 0.882 136 V CB 1.505 33.237 31.823 -0.151 0.000 1.002 136 V HN 0.946 nan 8.190 nan 0.000 0.424 137 L N 3.879 125.104 121.223 0.004 0.000 2.313 137 L HA 0.710 5.050 4.340 -0.000 0.000 0.283 137 L C -0.359 176.599 176.870 0.147 0.000 1.013 137 L CA 0.287 55.170 54.840 0.071 0.000 0.816 137 L CB 1.566 43.693 42.059 0.113 0.000 1.236 137 L HN 0.766 nan 8.230 nan 0.000 0.419 138 E N 5.039 125.299 120.200 0.099 0.000 2.199 138 E HA 0.512 4.862 4.350 -0.000 0.000 0.265 138 E C -1.344 175.351 176.600 0.158 0.000 0.882 138 E CA -0.541 55.919 56.400 0.100 0.000 0.759 138 E CB 1.747 31.450 29.700 0.006 0.000 1.148 138 E HN 0.618 nan 8.360 nan 0.000 0.412 139 I N 2.016 122.728 120.570 0.237 0.000 2.441 139 I HA 0.271 4.440 4.170 -0.000 0.000 0.295 139 I C -0.241 175.958 176.117 0.136 0.000 0.994 139 I CA -0.532 60.893 61.300 0.208 0.000 1.144 139 I CB 2.038 40.216 38.000 0.296 0.000 1.314 139 I HN 0.283 nan 8.210 nan 0.000 0.445 140 S N 4.242 119.995 115.700 0.089 0.000 2.620 140 S HA 0.627 5.097 4.470 -0.000 0.000 0.244 140 S C 0.181 174.807 174.600 0.045 0.000 1.192 140 S CA 0.281 58.513 58.200 0.053 0.000 1.148 140 S CB 0.458 63.671 63.200 0.021 0.000 1.106 140 S HN 1.141 nan 8.310 nan 0.000 0.474 141 G N 3.997 112.823 108.800 0.044 0.000 2.565 141 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.295 141 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.295 141 G C 1.083 176.001 174.900 0.030 0.000 1.165 141 G CA 0.841 45.959 45.100 0.029 0.000 0.977 141 G HN 1.751 nan 8.290 nan 0.000 0.546 142 S N 0.437 116.151 115.700 0.023 0.000 2.593 142 S HA 0.376 4.846 4.470 -0.000 0.000 0.217 142 S C 0.647 175.266 174.600 0.032 0.000 0.966 142 S CA 1.323 59.535 58.200 0.021 0.000 0.914 142 S CB 0.500 63.708 63.200 0.014 0.000 0.776 142 S HN 0.822 nan 8.310 nan 0.000 0.523 143 E N 1.552 121.778 120.200 0.043 0.000 2.214 143 E HA 0.401 4.751 4.350 -0.000 0.000 0.274 143 E C -0.722 175.923 176.600 0.075 0.000 0.977 143 E CA -0.691 55.744 56.400 0.059 0.000 0.827 143 E CB 0.972 30.710 29.700 0.063 0.000 1.130 143 E HN 0.579 nan 8.360 nan 0.000 0.394 144 Q N 1.344 121.195 119.800 0.084 0.000 2.416 144 Q HA 0.780 5.120 4.340 -0.000 0.000 0.281 144 Q C -1.848 174.209 176.000 0.094 0.000 1.067 144 Q CA -1.224 54.635 55.803 0.093 0.000 0.809 144 Q CB 2.035 30.816 28.738 0.071 0.000 1.418 144 Q HN 0.417 nan 8.270 nan 0.000 0.411 145 A N 2.303 125.173 122.820 0.084 0.000 2.515 145 A HA 0.789 5.109 4.320 -0.000 0.000 0.298 145 A C -1.300 176.276 177.584 -0.013 0.000 1.059 145 A CA -0.797 51.250 52.037 0.017 0.000 0.698 145 A CB 1.458 20.438 19.000 -0.032 0.000 1.289 145 A HN 0.717 nan 8.150 nan 0.000 0.404 146 I N 1.598 122.169 120.570 0.001 0.000 2.465 146 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 146 I C -0.978 175.084 176.117 -0.092 0.000 1.014 146 I CA -0.962 60.347 61.300 0.015 0.000 1.093 146 I CB 2.131 40.243 38.000 0.188 0.000 1.267 146 I HN 0.325 nan 8.210 nan 0.000 0.431 147 V N 5.293 125.068 119.914 -0.232 0.000 2.487 147 V HA 0.714 4.834 4.120 -0.000 0.000 0.298 147 V C 0.031 175.868 176.094 -0.429 0.000 1.028 147 V CA -0.406 61.648 62.300 -0.410 0.000 0.860 147 V CB 1.684 33.191 31.823 -0.526 0.000 0.991 147 V HN 0.844 nan 8.190 nan 0.000 0.427 148 A N 3.519 125.891 122.820 -0.746 0.000 2.330 148 A HA 1.055 5.374 4.320 -0.000 0.000 0.329 148 A C 0.154 176.944 177.584 -1.322 0.000 1.135 148 A CA 0.003 51.565 52.037 -0.792 0.000 0.817 148 A CB 1.901 20.593 19.000 -0.514 0.000 1.269 148 A HN 1.307 nan 8.150 nan 0.000 0.469 149 G N -1.016 107.272 108.800 -0.853 0.000 2.600 149 G HA2 0.554 4.514 3.960 -0.000 0.000 0.293 149 G HA3 0.554 4.514 3.960 -0.000 0.000 0.293 149 G C -1.742 173.150 174.900 -0.013 0.000 1.408 149 G CA -0.240 44.462 45.100 -0.663 0.000 0.782 149 G HN 1.175 nan 8.290 nan 0.000 0.482 150 I N -0.107 120.563 120.570 0.168 0.000 2.769 150 I HA 0.732 4.902 4.170 -0.000 0.000 0.298 150 I C -1.038 175.173 176.117 0.156 0.000 1.128 150 I CA -0.819 60.654 61.300 0.287 0.000 1.031 150 I CB 2.232 40.436 38.000 0.341 0.000 1.235 150 I HN 0.878 nan 8.210 nan 0.000 0.423 151 E N 4.269 124.549 120.200 0.133 0.000 2.430 151 E HA 0.529 4.879 4.350 -0.000 0.000 0.279 151 E C 0.026 176.668 176.600 0.069 0.000 1.003 151 E CA -0.561 55.883 56.400 0.073 0.000 0.801 151 E CB 1.682 31.410 29.700 0.048 0.000 1.313 151 E HN 0.943 nan 8.360 nan 0.000 0.459 152 G N 0.387 109.203 108.800 0.026 0.000 2.155 152 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 152 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 152 G C -0.290 174.613 174.900 0.005 0.000 0.983 152 G CA 0.463 45.572 45.100 0.015 0.000 0.676 152 G HN 0.430 nan 8.290 nan 0.000 0.528 153 L N 2.612 123.831 121.223 -0.007 0.000 2.270 153 L HA 0.652 4.992 4.340 -0.000 0.000 0.286 153 L C 0.444 177.253 176.870 -0.101 0.000 1.059 153 L CA -0.367 54.453 54.840 -0.033 0.000 0.839 153 L CB 0.580 42.626 42.059 -0.022 0.000 1.221 153 L HN 0.080 nan 8.230 nan 0.000 0.431 154 T N 5.169 119.663 114.554 -0.100 0.000 2.780 154 T HA 0.574 4.924 4.350 -0.000 0.000 0.294 154 T C -0.127 174.469 174.700 -0.173 0.000 0.949 154 T CA -0.228 61.789 62.100 -0.138 0.000 1.074 154 T CB 0.929 69.740 68.868 -0.095 0.000 0.910 154 T HN 0.527 nan 8.240 nan 0.000 0.501 155 V N 2.283 122.029 119.914 -0.280 0.000 3.001 155 V HA 0.912 5.032 4.120 -0.000 0.000 0.314 155 V C -0.957 175.010 176.094 -0.212 0.000 1.099 155 V CA -1.201 60.910 62.300 -0.316 0.000 0.989 155 V CB 2.056 33.465 31.823 -0.689 0.000 1.040 155 V HN 0.848 nan 8.190 nan 0.000 0.434 156 L N 1.562 122.791 121.223 0.010 0.000 2.513 156 L HA 0.652 4.992 4.340 -0.000 0.000 0.261 156 L C -1.109 175.838 176.870 0.128 0.000 0.945 156 L CA -0.534 54.340 54.840 0.057 0.000 0.848 156 L CB 2.194 44.170 42.059 -0.137 0.000 1.334 156 L HN 0.811 nan 8.230 nan 0.000 0.407 157 K N 2.293 122.730 120.400 0.061 0.000 2.274 157 K HA 0.317 4.637 4.320 -0.000 0.000 0.262 157 K C 0.534 177.060 176.600 -0.123 0.000 0.961 157 K CA -0.202 56.049 56.287 -0.060 0.000 0.833 157 K CB 1.997 34.378 32.500 -0.198 0.000 1.102 157 K HN 0.761 nan 8.250 nan 0.000 0.436 158 S N 0.435 116.073 115.700 -0.103 0.000 2.562 158 S HA -0.018 4.452 4.470 -0.000 0.000 0.221 158 S C 0.913 175.473 174.600 -0.066 0.000 0.975 158 S CA 0.288 58.414 58.200 -0.123 0.000 0.918 158 S CB 0.165 63.324 63.200 -0.068 0.000 0.772 158 S HN 0.663 nan 8.310 nan 0.000 0.531 159 T N -1.201 113.326 114.554 -0.046 0.000 2.658 159 T HA 0.500 4.850 4.350 -0.000 0.000 0.305 159 T C 0.038 174.732 174.700 -0.010 0.000 1.551 159 T CA 0.309 62.409 62.100 -0.000 0.000 0.985 159 T CB 0.783 69.674 68.868 0.040 0.000 1.731 159 T HN 1.070 nan 8.240 nan 0.000 0.486 160 G N 0.901 109.730 108.800 0.048 0.000 2.160 160 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.244 160 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.244 160 G C 0.018 174.854 174.900 -0.106 0.000 1.022 160 G CA 0.861 46.017 45.100 0.093 0.000 0.741 160 G HN 1.251 nan 8.290 nan 0.000 0.508 161 S N -0.317 115.318 115.700 -0.108 0.000 2.548 161 S HA 0.731 5.201 4.470 -0.000 0.000 0.276 161 S C -0.497 174.066 174.600 -0.061 0.000 1.129 161 S CA 0.316 58.416 58.200 -0.168 0.000 0.931 161 S CB 1.470 64.592 63.200 -0.129 0.000 1.068 161 S HN 0.828 nan 8.310 nan 0.000 0.480 162 E N 2.370 122.533 120.200 -0.063 0.000 2.446 162 E HA 0.694 5.044 4.350 -0.000 0.000 0.276 162 E C -1.783 174.898 176.600 0.135 0.000 0.969 162 E CA -0.994 55.456 56.400 0.083 0.000 0.800 162 E CB 1.609 31.405 29.700 0.160 0.000 1.341 162 E HN 0.375 nan 8.360 nan 0.000 0.460 163 F N 1.663 121.607 119.950 -0.010 0.000 2.991 163 F HA 0.356 4.883 4.527 -0.000 0.000 0.355 163 F C -1.817 174.105 175.800 0.203 0.000 1.262 163 F CA -0.053 57.939 58.000 -0.013 0.000 1.127 163 F CB 1.075 40.100 39.000 0.042 0.000 1.447 163 F HN 0.763 nan 8.300 nan 0.000 0.584 164 H N 1.775 120.745 119.070 -0.166 0.000 2.960 164 H HA 0.713 5.269 4.556 -0.000 0.000 0.323 164 H C 0.447 175.564 175.328 -0.352 0.000 1.326 164 H CA -1.354 54.558 56.048 -0.226 0.000 1.124 164 H CB 1.390 31.081 29.762 -0.118 0.000 1.853 164 H HN 0.820 nan 8.280 nan 0.000 0.536 165 G N -0.599 108.021 108.800 -0.299 0.000 2.159 165 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.256 165 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.256 165 G C -0.022 174.715 174.900 -0.272 0.000 0.977 165 G CA 0.223 45.187 45.100 -0.227 0.000 0.652 165 G HN 0.830 nan 8.290 nan 0.000 0.531 166 F N 0.441 120.241 119.950 -0.250 0.000 2.406 166 F HA 0.738 5.265 4.527 -0.000 0.000 0.327 166 F C -1.191 174.568 175.800 -0.069 0.000 1.153 166 F CA -3.063 54.828 58.000 -0.181 0.000 1.218 166 F CB -0.673 38.184 39.000 -0.238 0.000 1.215 166 F HN -0.020 nan 8.300 nan 0.000 0.570 167 P HA 0.337 nan 4.420 nan 0.000 0.272 167 P C -1.144 176.252 177.300 0.161 0.000 1.230 167 P CA -0.577 62.580 63.100 0.096 0.000 0.788 167 P CB 0.600 32.360 31.700 0.101 0.000 0.949 168 R N 1.644 122.194 120.500 0.084 0.000 2.561 168 R HA 0.433 4.773 4.340 -0.000 0.000 0.297 168 R C -0.507 175.834 176.300 0.069 0.000 0.969 168 R CA -0.712 55.449 56.100 0.102 0.000 0.879 168 R CB 1.659 31.986 30.300 0.046 0.000 1.178 168 R HN 0.596 nan 8.270 nan 0.000 0.445 169 D N 0.988 121.436 120.400 0.081 0.000 2.687 169 D HA 0.087 4.727 4.640 -0.000 0.000 0.264 169 D C 0.467 176.751 176.300 -0.027 0.000 1.091 169 D CA -0.915 53.108 54.000 0.039 0.000 1.123 169 D CB 0.678 41.532 40.800 0.090 0.000 1.407 169 D HN 0.396 nan 8.370 nan 0.000 0.591 170 K N -0.931 119.373 120.400 -0.160 0.000 2.360 170 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 170 K C 0.556 176.912 176.600 -0.407 0.000 1.046 170 K CA 1.172 57.263 56.287 -0.327 0.000 0.945 170 K CB -0.485 31.719 32.500 -0.494 0.000 0.750 170 K HN 0.331 nan 8.250 nan 0.000 0.464 171 Y N 1.631 121.953 120.300 0.036 0.000 2.458 171 Y HA 0.183 4.733 4.550 -0.000 0.000 0.256 171 Y C 0.211 176.139 175.900 0.047 0.000 1.159 171 Y CA -0.283 57.838 58.100 0.034 0.000 1.261 171 Y CB 0.478 38.955 38.460 0.028 0.000 1.119 171 Y HN -0.112 nan 8.280 nan 0.000 0.524 172 T N 0.548 115.193 114.554 0.151 0.000 2.780 172 T HA 0.228 4.577 4.350 -0.000 0.000 0.294 172 T C 1.133 175.912 174.700 0.131 0.000 0.949 172 T CA 0.357 62.551 62.100 0.157 0.000 1.074 172 T CB 0.993 69.974 68.868 0.187 0.000 0.910 172 T HN 0.423 nan 8.240 nan 0.000 0.501 173 T N 0.370 115.003 114.554 0.132 0.000 3.009 173 T HA 0.211 4.561 4.350 -0.000 0.000 0.267 173 T C 0.499 175.282 174.700 0.139 0.000 0.942 173 T CA -0.506 61.660 62.100 0.111 0.000 0.883 173 T CB -0.097 68.817 68.868 0.077 0.000 1.192 173 T HN 0.313 nan 8.240 nan 0.000 0.524 174 L N 3.306 124.628 121.223 0.164 0.000 2.525 174 L HA 0.251 4.591 4.340 -0.000 0.000 0.278 174 L C -0.067 177.002 176.870 0.331 0.000 1.218 174 L CA 0.546 55.498 54.840 0.187 0.000 0.878 174 L CB 0.248 42.333 42.059 0.042 0.000 1.127 174 L HN 0.293 nan 8.230 nan 0.000 0.492 175 Q N 4.243 124.214 119.800 0.285 0.000 2.241 175 Q HA 0.319 4.659 4.340 -0.000 0.000 0.254 175 Q C -0.563 175.661 176.000 0.373 0.000 0.917 175 Q CA -0.700 55.269 55.803 0.276 0.000 0.919 175 Q CB 1.340 30.183 28.738 0.175 0.000 1.237 175 Q HN 0.608 nan 8.270 nan 0.000 0.434 176 E N 0.945 121.329 120.200 0.308 0.000 2.408 176 E HA 0.177 4.527 4.350 -0.000 0.000 0.259 176 E C -0.378 176.377 176.600 0.257 0.000 1.110 176 E CA 0.265 56.848 56.400 0.305 0.000 0.929 176 E CB 0.928 30.670 29.700 0.070 0.000 0.971 176 E HN 0.370 nan 8.360 nan 0.000 0.438 177 T N -0.615 114.121 114.554 0.303 0.000 2.889 177 T HA 0.246 4.596 4.350 -0.000 0.000 0.315 177 T C -0.023 174.850 174.700 0.289 0.000 1.291 177 T CA -0.488 61.762 62.100 0.250 0.000 1.028 177 T CB 1.420 70.433 68.868 0.243 0.000 1.235 177 T HN 0.542 nan 8.240 nan 0.000 0.491 178 T N -0.450 114.234 114.554 0.216 0.000 3.040 178 T HA 0.377 4.727 4.350 -0.000 0.000 0.266 178 T C -0.216 174.591 174.700 0.177 0.000 1.005 178 T CA -0.213 62.022 62.100 0.224 0.000 0.906 178 T CB 0.118 69.076 68.868 0.151 0.000 1.082 178 T HN 0.467 nan 8.240 nan 0.000 0.531 179 D N 1.409 121.905 120.400 0.160 0.000 2.470 179 D HA 0.346 4.986 4.640 -0.000 0.000 0.233 179 D C -0.639 175.749 176.300 0.148 0.000 1.372 179 D CA -0.482 53.601 54.000 0.138 0.000 0.994 179 D CB 1.498 42.377 40.800 0.131 0.000 1.377 179 D HN 0.617 nan 8.370 nan 0.000 0.586 180 R N 2.143 122.709 120.500 0.109 0.000 2.781 180 R HA 0.636 4.976 4.340 -0.000 0.000 0.269 180 R C -0.767 175.528 176.300 -0.009 0.000 1.025 180 R CA -0.943 55.219 56.100 0.105 0.000 0.914 180 R CB 0.914 31.279 30.300 0.109 0.000 1.236 180 R HN 0.151 nan 8.270 nan 0.000 0.465 181 I N 1.469 121.976 120.570 -0.105 0.000 2.519 181 I HA 0.182 4.352 4.170 -0.000 0.000 0.287 181 I C -0.635 175.368 176.117 -0.189 0.000 1.047 181 I CA -0.869 60.268 61.300 -0.272 0.000 1.381 181 I CB 1.439 39.081 38.000 -0.597 0.000 1.417 181 I HN 0.421 nan 8.210 nan 0.000 0.540 182 L N 7.287 128.409 121.223 -0.168 0.000 2.345 182 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 182 L C -0.606 176.260 176.870 -0.008 0.000 0.999 182 L CA -0.092 54.701 54.840 -0.078 0.000 0.849 182 L CB 1.039 43.054 42.059 -0.073 0.000 1.220 182 L HN 0.615 nan 8.230 nan 0.000 0.422 183 A N 3.116 125.889 122.820 -0.078 0.000 2.371 183 A HA 0.894 5.214 4.320 -0.000 0.000 0.311 183 A C -0.498 177.027 177.584 -0.098 0.000 1.068 183 A CA -0.240 51.736 52.037 -0.103 0.000 0.744 183 A CB 1.807 20.655 19.000 -0.254 0.000 1.239 183 A HN 0.653 nan 8.150 nan 0.000 0.435 184 T N 0.056 114.512 114.554 -0.163 0.000 2.731 184 T HA 0.527 4.876 4.350 -0.000 0.000 0.300 184 T C -2.127 172.438 174.700 -0.226 0.000 1.283 184 T CA -0.550 61.438 62.100 -0.186 0.000 1.005 184 T CB 1.530 70.303 68.868 -0.157 0.000 1.420 184 T HN 0.540 nan 8.240 nan 0.000 0.503 185 D N 1.902 122.188 120.400 -0.190 0.000 2.425 185 D HA 0.405 5.045 4.640 -0.000 0.000 0.240 185 D C -0.324 175.891 176.300 -0.142 0.000 1.080 185 D CA -0.162 53.739 54.000 -0.164 0.000 0.836 185 D CB 1.851 42.566 40.800 -0.141 0.000 1.125 185 D HN 0.328 nan 8.370 nan 0.000 0.525 186 V N 2.364 122.189 119.914 -0.148 0.000 2.381 186 V HA 0.082 4.202 4.120 -0.000 0.000 0.257 186 V C 0.562 176.640 176.094 -0.027 0.000 1.057 186 V CA 0.238 62.477 62.300 -0.103 0.000 1.013 186 V CB 0.210 31.960 31.823 -0.123 0.000 1.069 186 V HN 0.393 nan 8.190 nan 0.000 0.484 187 S N 4.391 120.085 115.700 -0.010 0.000 2.498 187 S HA 0.790 5.260 4.470 -0.000 0.000 0.324 187 S C 0.074 174.707 174.600 0.055 0.000 1.071 187 S CA -0.334 57.881 58.200 0.024 0.000 1.113 187 S CB 1.256 64.460 63.200 0.007 0.000 0.976 187 S HN 0.970 nan 8.310 nan 0.000 0.462 188 A N 4.221 127.110 122.820 0.115 0.000 2.449 188 A HA 0.872 5.191 4.320 -0.000 0.000 0.302 188 A C -0.643 177.071 177.584 0.217 0.000 1.048 188 A CA -0.886 51.264 52.037 0.189 0.000 0.708 188 A CB 1.372 20.527 19.000 0.258 0.000 1.274 188 A HN 0.722 nan 8.150 nan 0.000 0.410 189 R N 0.500 121.134 120.500 0.223 0.000 2.564 189 R HA 0.553 4.893 4.340 -0.000 0.000 0.284 189 R C -1.816 174.681 176.300 0.328 0.000 1.031 189 R CA -0.326 55.836 56.100 0.103 0.000 0.904 189 R CB 1.886 32.298 30.300 0.187 0.000 1.199 189 R HN 0.842 nan 8.270 nan 0.000 0.443 190 W N 1.397 122.750 121.300 0.089 0.000 2.819 190 W HA 0.599 5.259 4.660 -0.000 0.000 0.337 190 W C -0.799 175.631 176.519 -0.149 0.000 1.077 190 W CA -1.277 56.074 57.345 0.010 0.000 1.226 190 W CB 0.891 30.278 29.460 -0.121 0.000 1.419 190 W HN 0.270 nan 8.180 nan 0.000 0.502 191 R N 2.806 123.372 120.500 0.110 0.000 2.294 191 R HA 0.367 4.706 4.340 -0.000 0.000 0.319 191 R C -1.171 175.098 176.300 -0.051 0.000 0.984 191 R CA -0.664 55.374 56.100 -0.104 0.000 0.861 191 R CB 0.627 30.895 30.300 -0.053 0.000 1.104 191 R HN 0.653 nan 8.270 nan 0.000 0.451 192 Y N 2.311 122.672 120.300 0.101 0.000 2.304 192 Y HA 0.071 4.621 4.550 -0.000 0.000 0.327 192 Y C 1.264 177.196 175.900 0.053 0.000 1.209 192 Y CA -0.442 57.737 58.100 0.131 0.000 1.299 192 Y CB 1.102 39.671 38.460 0.181 0.000 1.249 192 Y HN 0.640 nan 8.280 nan 0.000 0.519 193 N N -0.226 118.619 118.700 0.241 0.000 2.276 193 N HA 0.087 4.827 4.740 -0.000 0.000 0.212 193 N C -0.284 175.292 175.510 0.111 0.000 1.127 193 N CA 0.102 53.230 53.050 0.130 0.000 0.834 193 N CB 0.667 39.221 38.487 0.111 0.000 1.014 193 N HN 0.546 nan 8.380 nan 0.000 0.491 194 T N -1.118 113.517 114.554 0.134 0.000 2.907 194 T HA 0.080 4.430 4.350 -0.000 0.000 0.344 194 T C 0.179 174.925 174.700 0.078 0.000 1.675 194 T CA -0.623 61.525 62.100 0.079 0.000 1.076 194 T CB 1.192 70.081 68.868 0.036 0.000 1.483 194 T HN -0.015 nan 8.240 nan 0.000 0.487 195 V N 0.188 120.145 119.914 0.072 0.000 3.649 195 V HA 0.508 4.628 4.120 -0.000 0.000 0.275 195 V C 0.568 176.668 176.094 0.010 0.000 1.281 195 V CA 0.348 62.725 62.300 0.129 0.000 1.143 195 V CB -0.199 31.710 31.823 0.143 0.000 0.892 195 V HN 0.710 nan 8.190 nan 0.000 0.441 196 E N 1.926 122.076 120.200 -0.083 0.000 1.932 196 E HA 0.514 4.864 4.350 -0.000 0.000 0.259 196 E C -0.722 175.695 176.600 -0.305 0.000 1.099 196 E CA 0.107 56.416 56.400 -0.151 0.000 0.970 196 E CB 1.248 30.900 29.700 -0.080 0.000 1.143 196 E HN 0.462 nan 8.360 nan 0.000 0.441 197 V N 0.997 120.532 119.914 -0.630 0.000 2.925 197 V HA 0.145 4.265 4.120 -0.000 0.000 0.311 197 V C -0.002 175.531 176.094 -0.935 0.000 1.104 197 V CA -1.064 60.742 62.300 -0.824 0.000 0.954 197 V CB 2.654 33.757 31.823 -1.200 0.000 1.022 197 V HN 0.302 nan 8.190 nan 0.000 0.427 198 D N 2.226 122.330 120.400 -0.494 0.000 2.558 198 D HA 0.190 4.830 4.640 -0.000 0.000 0.221 198 D C 0.926 177.118 176.300 -0.181 0.000 1.143 198 D CA -0.110 53.732 54.000 -0.263 0.000 1.010 198 D CB 0.098 40.842 40.800 -0.095 0.000 1.068 198 D HN 0.361 nan 8.370 nan 0.000 0.511 199 F N 1.056 121.006 119.950 0.000 0.000 2.085 199 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 199 F C 2.109 178.023 175.800 0.190 0.000 1.096 199 F CA 1.216 59.263 58.000 0.078 0.000 1.227 199 F CB -0.423 38.615 39.000 0.064 0.000 0.983 199 F HN 0.270 nan 8.300 nan 0.000 0.482 200 D N -0.201 120.395 120.400 0.327 0.000 2.117 200 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 200 D C 2.354 178.818 176.300 0.274 0.000 0.982 200 D CA 1.459 55.632 54.000 0.288 0.000 0.828 200 D CB -0.695 40.229 40.800 0.207 0.000 0.967 200 D HN 0.252 nan 8.370 nan 0.000 0.464 201 A N 0.523 123.454 122.820 0.185 0.000 1.898 201 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 201 A C 2.507 180.187 177.584 0.158 0.000 1.181 201 A CA 1.130 53.255 52.037 0.146 0.000 0.620 201 A CB -0.693 18.361 19.000 0.091 0.000 0.819 201 A HN 0.138 nan 8.150 nan 0.000 0.442 202 V N -1.316 118.693 119.914 0.157 0.000 2.358 202 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 202 V C 2.346 178.503 176.094 0.104 0.000 1.047 202 V CA 2.046 64.386 62.300 0.068 0.000 1.035 202 V CB -1.079 30.802 31.823 0.096 0.000 0.658 202 V HN 0.720 nan 8.190 nan 0.000 0.452 203 Y N 1.602 122.052 120.300 0.250 0.000 2.128 203 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 203 Y C 2.399 178.392 175.900 0.156 0.000 1.154 203 Y CA 1.930 60.235 58.100 0.341 0.000 1.149 203 Y CB -0.552 38.153 38.460 0.409 0.000 0.976 203 Y HN 0.148 nan 8.280 nan 0.000 0.505 204 A N -0.862 122.087 122.820 0.214 0.000 1.902 204 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 204 A C 2.494 180.048 177.584 -0.051 0.000 1.181 204 A CA 2.040 54.115 52.037 0.064 0.000 0.623 204 A CB -1.446 17.635 19.000 0.134 0.000 0.818 204 A HN 0.549 nan 8.150 nan 0.000 0.443 205 S N -0.697 114.997 115.700 -0.009 0.000 2.355 205 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 205 S C 1.932 176.477 174.600 -0.092 0.000 1.031 205 S CA 1.633 59.842 58.200 0.015 0.000 0.993 205 S CB -0.542 62.782 63.200 0.208 0.000 0.859 205 S HN 0.295 nan 8.310 nan 0.000 0.453 206 V N 2.723 122.460 119.914 -0.295 0.000 2.287 206 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 206 V C 2.716 178.570 176.094 -0.401 0.000 1.053 206 V CA 2.325 64.318 62.300 -0.511 0.000 1.027 206 V CB -0.885 30.259 31.823 -1.133 0.000 0.646 206 V HN 0.537 nan 8.190 nan 0.000 0.447 207 R N 0.386 120.641 120.500 -0.409 0.000 2.096 207 R HA -0.177 4.162 4.340 -0.000 0.000 0.240 207 R C 2.326 178.521 176.300 -0.174 0.000 1.139 207 R CA 2.134 58.050 56.100 -0.308 0.000 0.952 207 R CB -0.868 29.206 30.300 -0.376 0.000 0.854 207 R HN 0.520 nan 8.270 nan 0.000 0.436 208 G N 0.887 109.605 108.800 -0.137 0.000 2.422 208 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 208 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 208 G C 1.497 176.360 174.900 -0.062 0.000 1.146 208 G CA 0.696 45.750 45.100 -0.076 0.000 0.769 208 G HN 0.268 nan 8.290 nan 0.000 0.547 209 L N -0.137 121.038 121.223 -0.080 0.000 2.093 209 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 209 L C 2.846 179.680 176.870 -0.059 0.000 1.085 209 L CA 0.407 55.208 54.840 -0.066 0.000 0.755 209 L CB -0.286 41.728 42.059 -0.074 0.000 0.904 209 L HN 0.193 nan 8.230 nan 0.000 0.435 210 L N -1.100 120.073 121.223 -0.084 0.000 2.056 210 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 210 L C 2.434 179.315 176.870 0.018 0.000 1.078 210 L CA 0.775 55.587 54.840 -0.047 0.000 0.749 210 L CB -0.424 41.588 42.059 -0.079 0.000 0.901 210 L HN 0.205 nan 8.230 nan 0.000 0.433 211 L N 0.041 121.264 121.223 0.001 0.000 2.056 211 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 211 L C 2.537 179.464 176.870 0.095 0.000 1.078 211 L CA 1.634 56.505 54.840 0.052 0.000 0.749 211 L CB -0.892 41.172 42.059 0.007 0.000 0.901 211 L HN 0.200 nan 8.230 nan 0.000 0.433 212 K N -0.234 120.190 120.400 0.039 0.000 2.026 212 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 212 K C 2.100 178.719 176.600 0.032 0.000 1.048 212 K CA 1.450 57.753 56.287 0.027 0.000 0.929 212 K CB -0.120 32.380 32.500 0.000 0.000 0.713 212 K HN 0.247 nan 8.250 nan 0.000 0.439 213 A N 0.642 123.481 122.820 0.033 0.000 1.933 213 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 213 A C 1.989 179.600 177.584 0.045 0.000 1.175 213 A CA 1.288 53.340 52.037 0.026 0.000 0.628 213 A CB -0.775 18.234 19.000 0.015 0.000 0.814 213 A HN 0.541 nan 8.150 nan 0.000 0.444 214 F N 0.977 120.907 119.950 -0.034 0.000 2.102 214 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 214 F C 2.450 178.232 175.800 -0.030 0.000 1.105 214 F CA 1.351 59.330 58.000 -0.035 0.000 1.239 214 F CB -0.417 38.557 39.000 -0.043 0.000 0.991 214 F HN 0.230 nan 8.300 nan 0.000 0.474 215 A N -0.094 122.702 122.820 -0.041 0.000 1.929 215 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 215 A C 2.014 179.523 177.584 -0.126 0.000 1.176 215 A CA 1.552 53.519 52.037 -0.118 0.000 0.628 215 A CB -0.685 18.338 19.000 0.038 0.000 0.816 215 A HN 0.561 nan 8.150 nan 0.000 0.444 216 E N -0.320 119.839 120.200 -0.068 0.000 2.478 216 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 216 E C -0.301 176.276 176.600 -0.037 0.000 1.045 216 E CA 0.134 56.509 56.400 -0.042 0.000 0.868 216 E CB 0.070 29.760 29.700 -0.017 0.000 0.885 216 E HN 0.362 nan 8.360 nan 0.000 0.505 217 T N 1.175 115.686 114.554 -0.072 0.000 2.749 217 T HA 0.048 4.398 4.350 -0.000 0.000 0.295 217 T C -0.395 174.278 174.700 -0.045 0.000 0.936 217 T CA -0.286 61.790 62.100 -0.040 0.000 1.060 217 T CB 0.390 69.230 68.868 -0.047 0.000 0.904 217 T HN 0.110 nan 8.240 nan 0.000 0.500 218 H N 2.891 121.925 119.070 -0.061 0.000 3.160 218 H HA 0.290 4.846 4.556 -0.000 0.000 0.257 218 H C 0.430 175.734 175.328 -0.041 0.000 1.140 218 H CA -0.005 56.012 56.048 -0.051 0.000 1.492 218 H CB -0.018 29.733 29.762 -0.019 0.000 1.529 218 H HN 0.479 nan 8.280 nan 0.000 0.490 219 S N 4.779 120.260 115.700 -0.364 0.000 2.505 219 S HA 0.124 4.594 4.470 -0.000 0.000 0.276 219 S C 1.081 175.511 174.600 -0.283 0.000 1.274 219 S CA -0.642 57.399 58.200 -0.266 0.000 1.053 219 S CB 0.115 63.185 63.200 -0.217 0.000 0.919 219 S HN 0.800 nan 8.310 nan 0.000 0.490 220 L N 3.857 124.997 121.223 -0.139 0.000 2.616 220 L HA 0.503 4.843 4.340 -0.000 0.000 0.229 220 L C 0.614 177.501 176.870 0.028 0.000 1.110 220 L CA -0.032 54.751 54.840 -0.096 0.000 0.884 220 L CB 0.066 42.088 42.059 -0.061 0.000 1.115 220 L HN 0.741 nan 8.230 nan 0.000 0.481 221 A N -0.720 122.123 122.820 0.038 0.000 2.590 221 A HA 0.280 4.600 4.320 -0.000 0.000 0.294 221 A C -0.060 177.527 177.584 0.004 0.000 1.046 221 A CA -0.595 51.498 52.037 0.093 0.000 0.684 221 A CB 0.628 19.727 19.000 0.165 0.000 1.279 221 A HN -0.043 nan 8.150 nan 0.000 0.415 222 L N 0.241 121.437 121.223 -0.045 0.000 2.141 222 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 222 L C 2.405 179.286 176.870 0.020 0.000 1.094 222 L CA 2.021 56.848 54.840 -0.023 0.000 0.763 222 L CB -0.165 41.860 42.059 -0.058 0.000 0.908 222 L HN 1.041 nan 8.230 nan 0.000 0.437 223 Q N -0.531 119.283 119.800 0.023 0.000 2.096 223 Q HA -0.306 4.034 4.340 -0.000 0.000 0.204 223 Q C 2.098 178.147 176.000 0.082 0.000 0.982 223 Q CA 2.053 57.886 55.803 0.050 0.000 0.850 223 Q CB -0.257 28.509 28.738 0.047 0.000 0.901 223 Q HN 0.503 nan 8.270 nan 0.000 0.422 224 Q N -0.426 119.413 119.800 0.066 0.000 2.050 224 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 224 Q C 1.764 177.831 176.000 0.112 0.000 0.980 224 Q CA 1.763 57.617 55.803 0.084 0.000 0.840 224 Q CB 0.003 28.766 28.738 0.042 0.000 0.898 224 Q HN 0.398 nan 8.270 nan 0.000 0.424 225 T N 1.354 115.945 114.554 0.062 0.000 2.684 225 T HA -0.221 4.129 4.350 -0.000 0.000 0.267 225 T C 1.706 176.463 174.700 0.096 0.000 1.036 225 T CA 1.706 63.839 62.100 0.054 0.000 1.148 225 T CB -0.263 68.623 68.868 0.031 0.000 0.863 225 T HN 0.389 nan 8.240 nan 0.000 0.436 226 M N -0.135 119.526 119.600 0.103 0.000 2.159 226 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 226 M C 2.137 178.490 176.300 0.089 0.000 1.063 226 M CA 1.659 57.013 55.300 0.089 0.000 1.110 226 M CB -0.270 32.375 32.600 0.074 0.000 1.374 226 M HN 0.341 nan 8.290 nan 0.000 0.411 227 Y N 1.294 121.603 120.300 0.015 0.000 2.181 227 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 227 Y C 2.144 178.050 175.900 0.011 0.000 1.146 227 Y CA 1.955 60.061 58.100 0.011 0.000 1.164 227 Y CB -0.195 38.271 38.460 0.010 0.000 0.982 227 Y HN 0.284 nan 8.280 nan 0.000 0.515 228 E N 0.021 120.254 120.200 0.055 0.000 2.110 228 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 228 E C 2.202 178.756 176.600 -0.077 0.000 0.988 228 E CA 1.621 58.008 56.400 -0.022 0.000 0.804 228 E CB -0.406 29.325 29.700 0.052 0.000 0.745 228 E HN 0.624 nan 8.360 nan 0.000 0.458 229 M N -0.316 119.262 119.600 -0.037 0.000 2.132 229 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 229 M C 2.334 178.579 176.300 -0.092 0.000 1.065 229 M CA 1.726 57.004 55.300 -0.036 0.000 1.122 229 M CB -0.424 32.186 32.600 0.015 0.000 1.365 229 M HN 0.118 nan 8.290 nan 0.000 0.411 230 G N -0.277 108.447 108.800 -0.127 0.000 2.408 230 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 230 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 230 G C 1.603 176.380 174.900 -0.205 0.000 1.150 230 G CA 0.580 45.590 45.100 -0.150 0.000 0.776 230 G HN 0.357 nan 8.290 nan 0.000 0.542 231 R N 0.431 120.737 120.500 -0.323 0.000 2.081 231 R HA 0.029 4.369 4.340 -0.000 0.000 0.235 231 R C 2.897 179.103 176.300 -0.156 0.000 1.131 231 R CA 1.394 57.315 56.100 -0.299 0.000 0.960 231 R CB -0.370 29.689 30.300 -0.402 0.000 0.856 231 R HN 0.270 nan 8.270 nan 0.000 0.436 232 A N 0.247 122.990 122.820 -0.128 0.000 1.908 232 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 232 A C 2.253 179.791 177.584 -0.076 0.000 1.181 232 A CA 1.845 53.831 52.037 -0.086 0.000 0.627 232 A CB -0.647 18.311 19.000 -0.070 0.000 0.818 232 A HN 0.238 nan 8.150 nan 0.000 0.445 233 V N 0.515 120.377 119.914 -0.087 0.000 2.270 233 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 233 V C 2.455 178.544 176.094 -0.009 0.000 1.043 233 V CA 1.753 64.015 62.300 -0.063 0.000 1.014 233 V CB -0.670 31.048 31.823 -0.174 0.000 0.645 233 V HN 0.515 nan 8.190 nan 0.000 0.447 234 I N 0.264 120.809 120.570 -0.041 0.000 2.226 234 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 234 I C 2.505 178.616 176.117 -0.010 0.000 1.100 234 I CA 1.663 62.957 61.300 -0.010 0.000 1.374 234 I CB -1.319 36.664 38.000 -0.028 0.000 1.057 234 I HN 0.469 nan 8.210 nan 0.000 0.413 235 E N 0.045 120.221 120.200 -0.040 0.000 2.204 235 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 235 E C 1.947 178.504 176.600 -0.072 0.000 0.989 235 E CA 1.474 57.846 56.400 -0.045 0.000 0.824 235 E CB -0.020 29.650 29.700 -0.051 0.000 0.756 235 E HN 0.466 nan 8.360 nan 0.000 0.477 236 T N -0.754 113.736 114.554 -0.105 0.000 3.009 236 T HA 0.001 4.351 4.350 -0.000 0.000 0.258 236 T C -0.018 174.437 174.700 -0.410 0.000 1.063 236 T CA 0.599 62.545 62.100 -0.256 0.000 1.139 236 T CB 0.046 68.716 68.868 -0.330 0.000 0.890 236 T HN 0.129 nan 8.240 nan 0.000 0.471 237 H N 0.532 119.577 119.070 -0.041 0.000 2.685 237 H HA 0.304 4.860 4.556 -0.000 0.000 0.307 237 H C -2.018 173.323 175.328 0.021 0.000 1.017 237 H CA -1.993 54.049 56.048 -0.010 0.000 1.237 237 H CB 1.617 31.373 29.762 -0.009 0.000 1.409 237 H HN -0.047 nan 8.280 nan 0.000 0.488 238 P HA -0.208 nan 4.420 nan 0.000 0.218 238 P C 1.332 178.703 177.300 0.119 0.000 1.148 238 P CA 1.076 64.224 63.100 0.081 0.000 0.822 238 P CB 0.435 32.162 31.700 0.045 0.000 0.784 239 E N -0.338 119.959 120.200 0.162 0.000 2.516 239 E HA -0.070 4.280 4.350 -0.000 0.000 0.199 239 E C 0.443 177.229 176.600 0.309 0.000 1.069 239 E CA 0.544 57.064 56.400 0.200 0.000 0.876 239 E CB -0.502 29.294 29.700 0.161 0.000 0.843 239 E HN 0.318 nan 8.360 nan 0.000 0.530 240 I N 1.925 122.649 120.570 0.256 0.000 2.339 240 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 240 I C 0.256 176.463 176.117 0.150 0.000 0.994 240 I CA -0.561 60.870 61.300 0.218 0.000 1.191 240 I CB 1.564 39.654 38.000 0.149 0.000 1.343 240 I HN -0.265 nan 8.210 nan 0.000 0.458 241 D N 3.980 124.467 120.400 0.144 0.000 2.277 241 D HA 0.018 4.658 4.640 -0.000 0.000 0.209 241 D C 0.132 176.507 176.300 0.125 0.000 0.970 241 D CA 1.011 55.084 54.000 0.122 0.000 0.874 241 D CB 0.529 41.399 40.800 0.116 0.000 0.982 241 D HN 0.717 nan 8.370 nan 0.000 0.504 242 E N -0.606 119.690 120.200 0.161 0.000 2.390 242 E HA 0.461 4.811 4.350 -0.000 0.000 0.280 242 E C -1.276 175.445 176.600 0.202 0.000 0.992 242 E CA -0.840 55.653 56.400 0.155 0.000 0.790 242 E CB 1.930 31.733 29.700 0.172 0.000 1.248 242 E HN -0.045 nan 8.360 nan 0.000 0.447 243 I N 0.918 121.561 120.570 0.122 0.000 2.533 243 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 243 I C -1.597 174.532 176.117 0.019 0.000 1.056 243 I CA -0.749 60.643 61.300 0.153 0.000 1.057 243 I CB 1.498 39.574 38.000 0.125 0.000 1.240 243 I HN 0.505 nan 8.210 nan 0.000 0.423 244 K N 8.193 128.576 120.400 -0.027 0.000 2.221 244 K HA 0.665 4.985 4.320 -0.000 0.000 0.258 244 K C -1.222 175.351 176.600 -0.044 0.000 0.944 244 K CA -0.703 55.486 56.287 -0.163 0.000 0.823 244 K CB 2.347 34.558 32.500 -0.482 0.000 1.113 244 K HN 0.577 nan 8.250 nan 0.000 0.431 245 M N 0.867 120.442 119.600 -0.042 0.000 2.518 245 M HA 0.263 4.742 4.480 -0.000 0.000 0.300 245 M C -0.772 175.517 176.300 -0.018 0.000 1.175 245 M CA -0.741 54.556 55.300 -0.005 0.000 0.890 245 M CB 2.508 35.115 32.600 0.012 0.000 1.710 245 M HN 0.446 nan 8.290 nan 0.000 0.453 246 S N 3.383 119.078 115.700 -0.007 0.000 2.745 246 S HA 0.642 5.111 4.470 -0.000 0.000 0.283 246 S C -1.489 173.105 174.600 -0.008 0.000 1.170 246 S CA -0.655 57.541 58.200 -0.006 0.000 1.119 246 S CB 0.358 63.558 63.200 -0.000 0.000 1.035 246 S HN 0.649 nan 8.310 nan 0.000 0.483 247 L N 6.890 128.108 121.223 -0.008 0.000 2.298 247 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 247 L C -2.250 174.608 176.870 -0.019 0.000 1.013 247 L CA -2.112 52.712 54.840 -0.026 0.000 0.824 247 L CB 2.086 44.133 42.059 -0.020 0.000 1.221 247 L HN 0.437 nan 8.230 nan 0.000 0.418 248 P HA 0.102 nan 4.420 nan 0.000 0.284 248 P C -1.072 176.174 177.300 -0.091 0.000 1.253 248 P CA -0.566 62.526 63.100 -0.014 0.000 0.800 248 P CB 1.379 32.982 31.700 -0.161 0.000 0.961 249 N N 2.994 121.624 118.700 -0.115 0.000 2.558 249 N HA 0.072 4.812 4.740 -0.000 0.000 0.233 249 N C -0.404 174.846 175.510 -0.433 0.000 1.038 249 N CA -0.142 52.769 53.050 -0.232 0.000 0.934 249 N CB 0.060 38.411 38.487 -0.227 0.000 1.175 249 N HN 0.178 nan 8.380 nan 0.000 0.512 250 K N 3.192 123.422 120.400 -0.283 0.000 2.278 250 K HA 0.061 4.381 4.320 -0.000 0.000 0.289 250 K C -0.359 176.128 176.600 -0.188 0.000 1.080 250 K CA -0.306 55.827 56.287 -0.256 0.000 0.934 250 K CB 0.070 32.490 32.500 -0.132 0.000 1.093 250 K HN 0.538 nan 8.250 nan 0.000 0.459 251 H N 1.904 120.873 119.070 -0.169 0.000 3.046 251 H HA -0.022 4.534 4.556 -0.000 0.000 0.303 251 H C -0.415 174.581 175.328 -0.554 0.000 1.002 251 H CA 0.193 55.977 56.048 -0.440 0.000 1.460 251 H CB 0.175 29.508 29.762 -0.714 0.000 1.493 251 H HN 0.386 nan 8.280 nan 0.000 0.559 252 H N 3.484 122.309 119.070 -0.407 0.000 2.725 252 H HA 0.168 4.723 4.556 -0.000 0.000 0.283 252 H C -0.829 174.463 175.328 -0.060 0.000 1.110 252 H CA -0.625 55.289 56.048 -0.223 0.000 1.289 252 H CB -0.158 29.441 29.762 -0.272 0.000 1.400 252 H HN 0.461 nan 8.280 nan 0.000 0.493 253 F N 2.470 122.591 119.950 0.286 0.000 2.438 253 F HA 0.084 4.611 4.527 -0.000 0.000 0.356 253 F C 0.515 176.534 175.800 0.365 0.000 1.099 253 F CA -0.813 57.377 58.000 0.317 0.000 1.185 253 F CB 0.465 39.619 39.000 0.256 0.000 1.115 253 F HN 0.361 nan 8.300 nan 0.000 0.526 254 L N 5.558 127.040 121.223 0.431 0.000 2.530 254 L HA 0.213 4.553 4.340 -0.000 0.000 0.273 254 L C -0.322 176.595 176.870 0.078 0.000 1.141 254 L CA 0.135 54.981 54.840 0.010 0.000 0.905 254 L CB -0.100 41.957 42.059 -0.004 0.000 1.202 254 L HN 0.349 nan 8.230 nan 0.000 0.473 255 V N 4.372 124.306 119.914 0.033 0.000 2.655 255 V HA 0.015 4.135 4.120 -0.000 0.000 0.300 255 V C 0.298 176.419 176.094 0.045 0.000 1.044 255 V CA -0.345 62.008 62.300 0.089 0.000 1.095 255 V CB 0.947 32.836 31.823 0.110 0.000 0.952 255 V HN 0.763 nan 8.190 nan 0.000 0.485 256 D N 4.008 124.434 120.400 0.044 0.000 2.336 256 D HA 0.224 4.864 4.640 -0.000 0.000 0.249 256 D C 0.574 176.851 176.300 -0.037 0.000 1.213 256 D CA 0.073 54.065 54.000 -0.014 0.000 0.870 256 D CB 0.719 41.489 40.800 -0.050 0.000 1.076 256 D HN 0.452 nan 8.370 nan 0.000 0.483 257 L N 2.972 124.187 121.223 -0.014 0.000 2.640 257 L HA 0.063 4.403 4.340 -0.000 0.000 0.230 257 L C 1.971 178.751 176.870 -0.150 0.000 1.123 257 L CA -0.226 54.645 54.840 0.050 0.000 0.900 257 L CB 0.024 42.196 42.059 0.187 0.000 1.146 257 L HN 0.357 nan 8.230 nan 0.000 0.484 258 Q N 0.585 120.276 119.800 -0.181 0.000 2.181 258 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 258 Q C -0.390 175.436 176.000 -0.291 0.000 0.980 258 Q CA 1.520 57.222 55.803 -0.168 0.000 0.862 258 Q CB -1.429 27.238 28.738 -0.119 0.000 0.905 258 Q HN 0.413 nan 8.270 nan 0.000 0.429 259 P HA -0.114 nan 4.420 nan 0.000 0.228 259 P C 0.280 177.238 177.300 -0.571 0.000 1.151 259 P CA 1.050 63.768 63.100 -0.637 0.000 0.770 259 P CB -0.216 30.951 31.700 -0.888 0.000 0.786 260 F N -2.980 116.966 119.950 -0.007 0.000 2.654 260 F HA 0.448 4.975 4.527 -0.000 0.000 0.303 260 F C 1.519 177.316 175.800 -0.004 0.000 1.099 260 F CA -0.144 57.853 58.000 -0.006 0.000 1.270 260 F CB -0.159 38.837 39.000 -0.007 0.000 1.024 260 F HN -0.128 nan 8.300 nan 0.000 0.548 261 G N 1.091 109.920 108.800 0.048 0.000 2.147 261 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 261 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 261 G C -0.213 174.717 174.900 0.049 0.000 1.005 261 G CA -0.192 44.931 45.100 0.039 0.000 0.713 261 G HN 0.445 nan 8.290 nan 0.000 0.515 262 Q N 0.206 120.043 119.800 0.060 0.000 2.413 262 Q HA 0.548 4.888 4.340 -0.000 0.000 0.276 262 Q C -0.640 175.380 176.000 0.032 0.000 1.099 262 Q CA -0.863 54.974 55.803 0.058 0.000 0.814 262 Q CB 1.961 30.756 28.738 0.095 0.000 1.379 262 Q HN 0.412 nan 8.270 nan 0.000 0.436 263 D N 0.283 120.697 120.400 0.024 0.000 2.432 263 D HA 0.190 4.830 4.640 -0.000 0.000 0.258 263 D C -0.534 175.772 176.300 0.011 0.000 1.146 263 D CA -0.578 53.429 54.000 0.011 0.000 1.015 263 D CB 0.742 41.548 40.800 0.010 0.000 1.107 263 D HN 0.366 nan 8.370 nan 0.000 0.529 264 N N 0.128 118.825 118.700 -0.005 0.000 2.727 264 N HA 0.223 4.963 4.740 -0.000 0.000 0.252 264 N C -2.643 172.847 175.510 -0.033 0.000 1.283 264 N CA -1.575 51.458 53.050 -0.030 0.000 0.782 264 N CB 1.234 39.684 38.487 -0.061 0.000 1.199 264 N HN 0.164 nan 8.380 nan 0.000 0.520 265 P HA 0.175 nan 4.420 nan 0.000 0.231 265 P C -0.785 176.534 177.300 0.032 0.000 1.756 265 P CA 0.001 63.111 63.100 0.018 0.000 0.990 265 P CB -0.505 31.212 31.700 0.029 0.000 1.973 266 N N 1.013 119.713 118.700 0.002 0.000 2.740 266 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 266 N C 0.498 176.079 175.510 0.120 0.000 1.062 266 N CA 0.948 54.043 53.050 0.075 0.000 0.704 266 N CB -1.272 37.342 38.487 0.212 0.000 0.968 266 N HN 0.549 nan 8.380 nan 0.000 0.547 267 E N -0.835 119.316 120.200 -0.082 0.000 2.354 267 E HA 0.135 4.485 4.350 -0.000 0.000 0.203 267 E C 0.078 176.681 176.600 0.005 0.000 0.841 267 E CA 0.299 56.734 56.400 0.058 0.000 1.046 267 E CB 0.726 30.455 29.700 0.049 0.000 1.040 267 E HN 0.054 nan 8.360 nan 0.000 0.504 268 V N 2.597 122.364 119.914 -0.244 0.000 2.347 268 V HA 0.320 4.439 4.120 -0.000 0.000 0.280 268 V C -0.870 175.040 176.094 -0.307 0.000 1.021 268 V CA -0.305 61.925 62.300 -0.116 0.000 0.847 268 V CB 0.311 32.116 31.823 -0.030 0.000 0.990 268 V HN 0.041 nan 8.190 nan 0.000 0.444 269 F N 3.331 123.382 119.950 0.168 0.000 2.561 269 F HA 0.512 5.039 4.527 -0.000 0.000 0.321 269 F C -0.377 175.570 175.800 0.245 0.000 1.065 269 F CA -1.072 57.056 58.000 0.212 0.000 0.934 269 F CB 1.706 40.837 39.000 0.218 0.000 1.215 269 F HN 0.495 nan 8.300 nan 0.000 0.471 270 Y N 1.597 122.096 120.300 0.332 0.000 2.335 270 Y HA 0.712 5.262 4.550 -0.000 0.000 0.339 270 Y C -0.681 175.301 175.900 0.137 0.000 0.987 270 Y CA -1.113 57.120 58.100 0.220 0.000 1.140 270 Y CB 0.977 39.581 38.460 0.241 0.000 1.173 270 Y HN 0.718 nan 8.280 nan 0.000 0.486 271 A N 6.081 128.748 122.820 -0.255 0.000 2.478 271 A HA 0.671 4.991 4.320 -0.000 0.000 0.327 271 A C -0.046 177.134 177.584 -0.672 0.000 1.431 271 A CA -0.219 51.428 52.037 -0.650 0.000 1.014 271 A CB -0.699 17.965 19.000 -0.561 0.000 1.143 271 A HN 0.961 nan 8.150 nan 0.000 0.532 272 A N 2.252 124.589 122.820 -0.805 0.000 2.388 272 A HA 0.438 4.758 4.320 -0.000 0.000 0.257 272 A C 0.597 178.090 177.584 -0.152 0.000 1.095 272 A CA -0.322 51.424 52.037 -0.485 0.000 0.791 272 A CB 0.227 19.148 19.000 -0.132 0.000 1.029 272 A HN 0.757 nan 8.150 nan 0.000 0.489 273 D N 0.914 121.306 120.400 -0.014 0.000 2.146 273 D HA 0.041 4.681 4.640 -0.000 0.000 0.209 273 D C 0.496 176.865 176.300 0.116 0.000 0.973 273 D CA 1.258 55.269 54.000 0.018 0.000 0.860 273 D CB 0.136 40.965 40.800 0.048 0.000 1.015 273 D HN 0.606 nan 8.370 nan 0.000 0.465 274 R N 0.494 121.097 120.500 0.173 0.000 2.771 274 R HA 0.443 4.783 4.340 -0.000 0.000 0.274 274 R C -2.197 174.220 176.300 0.197 0.000 0.987 274 R CA -1.263 54.980 56.100 0.238 0.000 0.908 274 R CB 2.238 32.655 30.300 0.195 0.000 1.213 274 R HN 0.051 nan 8.270 nan 0.000 0.468 275 P HA 0.266 nan 4.420 nan 0.000 0.279 275 P C -1.477 175.974 177.300 0.251 0.000 1.282 275 P CA -0.273 62.895 63.100 0.114 0.000 0.788 275 P CB 0.506 32.221 31.700 0.024 0.000 1.139 276 Y N -4.084 116.253 120.300 0.062 0.000 2.544 276 Y HA 0.636 5.186 4.550 -0.000 0.000 0.342 276 Y C 0.017 175.880 175.900 -0.062 0.000 1.062 276 Y CA -1.497 56.549 58.100 -0.091 0.000 1.023 276 Y CB 0.478 38.829 38.460 -0.181 0.000 1.308 276 Y HN 0.543 nan 8.280 nan 0.000 0.457 277 G N 1.644 110.433 108.800 -0.020 0.000 2.544 277 G HA2 0.418 4.378 3.960 -0.000 0.000 0.242 277 G HA3 0.418 4.378 3.960 -0.000 0.000 0.242 277 G C -1.643 173.280 174.900 0.038 0.000 1.247 277 G CA -0.419 44.679 45.100 -0.003 0.000 0.840 277 G HN 0.766 nan 8.290 nan 0.000 0.578 278 L N 2.292 123.518 121.223 0.004 0.000 2.457 278 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 278 L C -1.233 175.640 176.870 0.005 0.000 0.979 278 L CA -0.799 54.068 54.840 0.044 0.000 0.857 278 L CB 1.492 43.575 42.059 0.041 0.000 1.213 278 L HN 0.304 nan 8.230 nan 0.000 0.418 279 I N 4.241 124.812 120.570 0.002 0.000 2.339 279 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 279 I C -0.168 175.950 176.117 0.000 0.000 0.994 279 I CA -0.114 61.183 61.300 -0.005 0.000 1.191 279 I CB 1.562 39.555 38.000 -0.011 0.000 1.343 279 I HN 0.564 nan 8.210 nan 0.000 0.458 280 E N 5.114 125.312 120.200 -0.003 0.000 2.293 280 E HA 0.909 5.259 4.350 -0.000 0.000 0.270 280 E C -1.216 175.375 176.600 -0.016 0.000 0.879 280 E CA -1.163 55.230 56.400 -0.013 0.000 0.756 280 E CB 2.667 32.354 29.700 -0.021 0.000 1.208 280 E HN 0.606 nan 8.360 nan 0.000 0.428 281 A N 1.405 124.210 122.820 -0.025 0.000 2.608 281 A HA 0.654 4.974 4.320 -0.000 0.000 0.292 281 A C -1.139 176.411 177.584 -0.056 0.000 1.066 281 A CA -0.728 51.296 52.037 -0.022 0.000 0.676 281 A CB 2.040 21.055 19.000 0.026 0.000 1.277 281 A HN 0.396 nan 8.150 nan 0.000 0.413 282 T N 2.250 116.767 114.554 -0.062 0.000 2.779 282 T HA 0.555 4.905 4.350 -0.000 0.000 0.280 282 T C -0.495 174.192 174.700 -0.023 0.000 0.987 282 T CA -0.224 61.819 62.100 -0.096 0.000 0.966 282 T CB 0.506 69.283 68.868 -0.152 0.000 0.933 282 T HN 0.416 nan 8.240 nan 0.000 0.442 283 I N 4.083 124.642 120.570 -0.019 0.000 2.354 283 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 283 I C 0.259 176.380 176.117 0.006 0.000 0.989 283 I CA -0.683 60.614 61.300 -0.005 0.000 1.188 283 I CB 1.393 39.348 38.000 -0.075 0.000 1.342 283 I HN 0.644 nan 8.210 nan 0.000 0.457 284 Q N 4.524 124.342 119.800 0.029 0.000 2.433 284 Q HA 0.545 4.885 4.340 -0.000 0.000 0.279 284 Q C -0.420 175.608 176.000 0.047 0.000 1.105 284 Q CA -1.059 54.772 55.803 0.046 0.000 0.815 284 Q CB 2.720 31.493 28.738 0.059 0.000 1.403 284 Q HN 0.428 nan 8.270 nan 0.000 0.435 285 R N 1.511 122.044 120.500 0.056 0.000 2.347 285 R HA 0.053 4.393 4.340 -0.000 0.000 0.304 285 R C -0.370 175.963 176.300 0.056 0.000 1.072 285 R CA -0.062 56.069 56.100 0.052 0.000 0.980 285 R CB 0.624 30.960 30.300 0.060 0.000 0.986 285 R HN 0.646 nan 8.270 nan 0.000 0.448 286 E N 2.867 123.097 120.200 0.050 0.000 2.558 286 E HA -0.040 4.310 4.350 -0.000 0.000 0.255 286 E C 0.472 177.102 176.600 0.050 0.000 0.968 286 E CA 1.399 57.829 56.400 0.050 0.000 0.939 286 E CB 0.227 29.955 29.700 0.046 0.000 0.921 286 E HN 0.908 nan 8.360 nan 0.000 0.477 287 G N 3.043 111.874 108.800 0.052 0.000 2.175 287 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 287 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 287 G C 0.154 175.091 174.900 0.061 0.000 0.982 287 G CA 0.294 45.425 45.100 0.052 0.000 0.641 287 G HN 0.813 nan 8.290 nan 0.000 0.527 288 S N -0.638 115.104 115.700 0.071 0.000 2.693 288 S HA 0.728 5.198 4.470 -0.000 0.000 0.276 288 S C 0.471 175.130 174.600 0.099 0.000 1.192 288 S CA -0.156 58.096 58.200 0.086 0.000 0.994 288 S CB 1.824 65.081 63.200 0.095 0.000 1.012 288 S HN 0.694 nan 8.310 nan 0.000 0.550 289 R N -0.366 120.209 120.500 0.124 0.000 2.698 289 R HA 0.297 4.637 4.340 -0.000 0.000 0.266 289 R C 0.930 177.321 176.300 0.151 0.000 1.026 289 R CA 0.646 56.834 56.100 0.146 0.000 1.102 289 R CB 0.086 30.511 30.300 0.208 0.000 0.978 289 R HN 0.864 nan 8.270 nan 0.000 0.436 290 A N 2.404 125.303 122.820 0.131 0.000 2.197 290 A HA 0.156 4.476 4.320 -0.000 0.000 0.210 290 A C 0.606 178.270 177.584 0.133 0.000 1.180 290 A CA 1.051 53.155 52.037 0.112 0.000 0.846 290 A CB 0.168 19.213 19.000 0.074 0.000 0.884 290 A HN 0.873 nan 8.150 nan 0.000 0.487 291 D N -0.754 119.746 120.400 0.167 0.000 2.849 291 D HA 0.416 5.056 4.640 -0.000 0.000 0.314 291 D C -0.419 176.018 176.300 0.229 0.000 1.210 291 D CA -0.533 53.580 54.000 0.189 0.000 0.756 291 D CB -0.667 40.198 40.800 0.107 0.000 1.222 291 D HN 0.490 nan 8.370 nan 0.000 0.521 292 H N 0.784 120.012 119.070 0.263 0.000 2.964 292 H HA 0.252 4.808 4.556 -0.000 0.000 0.328 292 H C -1.521 173.874 175.328 0.112 0.000 1.030 292 H CA -0.536 55.605 56.048 0.155 0.000 1.445 292 H CB 1.684 31.500 29.762 0.090 0.000 1.449 292 H HN 0.106 nan 8.280 nan 0.000 0.581 293 P HA -0.183 nan 4.420 nan 0.000 0.218 293 P C 1.557 178.830 177.300 -0.046 0.000 1.146 293 P CA 1.102 64.120 63.100 -0.135 0.000 0.813 293 P CB 0.082 31.648 31.700 -0.223 0.000 0.778 294 I N -2.287 118.279 120.570 -0.006 0.000 2.700 294 I HA -0.163 4.007 4.170 -0.000 0.000 0.261 294 I C 1.216 177.215 176.117 -0.197 0.000 1.219 294 I CA 1.137 62.369 61.300 -0.114 0.000 1.463 294 I CB -0.141 37.740 38.000 -0.199 0.000 1.092 294 I HN 0.005 nan 8.210 nan 0.000 0.452 295 W N -0.263 121.087 121.300 0.083 0.000 2.905 295 W HA -0.012 4.648 4.660 -0.000 0.000 0.251 295 W C 2.548 179.076 176.519 0.015 0.000 1.305 295 W CA 0.052 57.421 57.345 0.039 0.000 1.465 295 W CB -0.020 29.469 29.460 0.049 0.000 1.122 295 W HN -0.000 nan 8.180 nan 0.000 0.659 296 S N -0.028 115.783 115.700 0.185 0.000 2.377 296 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 296 S C 1.107 175.743 174.600 0.060 0.000 1.030 296 S CA 1.146 59.410 58.200 0.105 0.000 0.970 296 S CB -1.074 62.161 63.200 0.058 0.000 0.830 296 S HN 0.518 nan 8.310 nan 0.000 0.473 297 N N 0.000 118.715 118.700 0.025 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 297 N CB 0.000 38.491 38.487 0.006 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667