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_E 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 -0.003 0.000 1.109 11 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 12 K N 2.020 122.418 120.400 -0.003 0.000 2.292 12 K HA 0.786 5.106 4.320 0.000 0.000 0.270 12 K C -0.326 176.271 176.600 -0.004 0.000 1.062 12 K CA -0.461 55.824 56.287 -0.004 0.000 0.916 12 K CB 0.712 33.210 32.500 -0.004 0.000 1.166 12 K HN 0.589 nan 8.250 nan 0.000 0.458 13 V N 2.584 122.495 119.914 -0.004 0.000 2.481 13 V HA 0.644 4.764 4.120 0.000 0.000 0.286 13 V C 0.320 176.409 176.094 -0.008 0.000 1.042 13 V CA -0.630 61.667 62.300 -0.006 0.000 0.928 13 V CB 1.316 33.137 31.823 -0.004 0.000 0.986 13 V HN 0.794 nan 8.190 nan 0.000 0.462 14 V N 3.347 123.253 119.914 -0.013 0.000 2.914 14 V HA 0.634 4.754 4.120 0.000 0.000 0.314 14 V C -0.607 175.468 176.094 -0.032 0.000 1.084 14 V CA -0.979 61.310 62.300 -0.019 0.000 0.963 14 V CB 2.029 33.841 31.823 -0.018 0.000 1.025 14 V HN 0.741 nan 8.190 nan 0.000 0.432 15 L N 3.530 124.724 121.223 -0.047 0.000 2.313 15 L HA 0.700 5.040 4.340 0.000 0.000 0.282 15 L C 0.833 177.655 176.870 -0.080 0.000 1.092 15 L CA 0.441 55.227 54.840 -0.091 0.000 0.831 15 L CB 0.740 42.713 42.059 -0.145 0.000 1.159 15 L HN 1.092 nan 8.230 nan 0.000 0.442 16 G N 3.797 112.552 108.800 -0.075 0.000 2.882 16 G HA2 0.219 4.180 3.960 0.000 0.000 0.164 16 G HA3 0.219 4.180 3.960 0.000 0.000 0.164 16 G C -0.625 174.242 174.900 -0.054 0.000 1.429 16 G CA -0.532 44.537 45.100 -0.051 0.000 1.059 16 G HN 0.655 nan 8.290 nan 0.000 0.581 17 Q N 0.330 120.111 119.800 -0.031 0.000 2.349 17 Q HA 0.274 4.614 4.340 0.000 0.000 0.287 17 Q C -0.455 175.532 176.000 -0.020 0.000 1.044 17 Q CA 0.752 56.545 55.803 -0.017 0.000 0.918 17 Q CB 0.394 29.126 28.738 -0.009 0.000 1.242 17 Q HN 0.660 nan 8.270 nan 0.000 0.405 18 N N 0.105 118.813 118.700 0.013 0.000 2.859 18 N HA 0.375 5.115 4.740 0.000 0.000 0.250 18 N C -1.933 173.641 175.510 0.107 0.000 1.341 18 N CA -0.951 52.123 53.050 0.040 0.000 0.881 18 N CB 1.443 39.917 38.487 -0.022 0.000 1.516 18 N HN 0.572 nan 8.380 nan 0.000 0.503 19 Q N -0.719 119.138 119.800 0.096 0.000 2.527 19 Q HA 0.516 4.856 4.340 0.000 0.000 0.280 19 Q C -1.928 174.105 176.000 0.056 0.000 0.977 19 Q CA -1.090 54.748 55.803 0.059 0.000 0.837 19 Q CB 1.845 30.546 28.738 -0.062 0.000 1.454 19 Q HN 0.819 nan 8.270 nan 0.000 0.387 20 Y N -1.149 119.003 120.300 -0.246 0.000 2.609 20 Y HA 0.899 5.450 4.550 0.000 0.000 0.336 20 Y C -0.702 175.019 175.900 -0.299 0.000 1.129 20 Y CA -0.016 57.928 58.100 -0.260 0.000 1.040 20 Y CB 1.457 39.738 38.460 -0.298 0.000 1.310 20 Y HN 1.116 nan 8.280 nan 0.000 0.460 21 G N 1.637 110.128 108.800 -0.515 0.000 2.356 21 G HA2 0.396 4.356 3.960 0.000 0.000 0.281 21 G HA3 0.396 4.356 3.960 0.000 0.000 0.281 21 G C -2.184 172.554 174.900 -0.270 0.000 1.246 21 G CA -1.184 43.571 45.100 -0.575 0.000 0.889 21 G HN 0.629 nan 8.290 nan 0.000 0.486 22 K N 0.268 120.526 120.400 -0.236 0.000 2.235 22 K HA 0.790 5.110 4.320 0.000 0.000 0.266 22 K C 0.000 176.529 176.600 -0.119 0.000 0.980 22 K CA 0.166 56.375 56.287 -0.130 0.000 0.849 22 K CB 1.287 33.732 32.500 -0.090 0.000 1.098 22 K HN 0.992 nan 8.250 nan 0.000 0.445 23 A N 3.431 126.201 122.820 -0.083 0.000 2.325 23 A HA 0.444 4.765 4.320 0.000 0.000 0.333 23 A C -0.812 176.751 177.584 -0.035 0.000 1.155 23 A CA -0.398 51.597 52.037 -0.070 0.000 0.814 23 A CB 0.204 19.166 19.000 -0.064 0.000 1.206 23 A HN 0.934 nan 8.150 nan 0.000 0.482 24 E N -0.214 119.970 120.200 -0.026 0.000 2.230 24 E HA -0.130 4.220 4.350 0.000 0.000 0.206 24 E C -0.821 175.792 176.600 0.022 0.000 1.309 24 E CA 0.419 56.822 56.400 0.006 0.000 0.697 24 E CB -1.571 28.142 29.700 0.020 0.000 1.146 24 E HN 0.385 nan 8.360 nan 0.000 0.363 25 V N 2.188 122.100 119.914 -0.002 0.000 2.372 25 V HA 0.093 4.213 4.120 0.000 0.000 0.261 25 V C 0.894 177.001 176.094 0.022 0.000 1.055 25 V CA -0.096 62.202 62.300 -0.002 0.000 0.930 25 V CB 0.799 32.552 31.823 -0.116 0.000 1.031 25 V HN 0.191 nan 8.190 nan 0.000 0.479 26 R N 5.298 125.866 120.500 0.113 0.000 2.242 26 R HA 0.372 4.713 4.340 0.000 0.000 0.334 26 R C -0.630 175.791 176.300 0.201 0.000 1.071 26 R CA -0.364 55.827 56.100 0.152 0.000 0.922 26 R CB 1.057 31.453 30.300 0.159 0.000 1.023 26 R HN 0.473 nan 8.270 nan 0.000 0.458 27 L N 3.833 125.138 121.223 0.138 0.000 2.346 27 L HA 0.530 4.870 4.340 0.000 0.000 0.276 27 L C -1.154 175.794 176.870 0.130 0.000 1.006 27 L CA -0.742 54.198 54.840 0.166 0.000 0.817 27 L CB 2.225 44.282 42.059 -0.004 0.000 1.272 27 L HN 0.205 nan 8.230 nan 0.000 0.421 28 V N 4.882 124.870 119.914 0.124 0.000 2.483 28 V HA 0.418 4.538 4.120 0.000 0.000 0.297 28 V C -0.537 175.565 176.094 0.012 0.000 1.027 28 V CA -0.731 61.594 62.300 0.041 0.000 0.855 28 V CB 1.952 33.774 31.823 -0.002 0.000 0.995 28 V HN 0.776 nan 8.190 nan 0.000 0.424 29 K N 4.662 125.042 120.400 -0.034 0.000 2.339 29 K HA 0.653 4.973 4.320 0.000 0.000 0.264 29 K C -1.237 175.266 176.600 -0.162 0.000 0.986 29 K CA -0.318 55.926 56.287 -0.071 0.000 0.866 29 K CB 1.635 34.087 32.500 -0.079 0.000 1.103 29 K HN 0.390 nan 8.250 nan 0.000 0.441 30 V N 4.088 123.913 119.914 -0.148 0.000 2.427 30 V HA 0.395 4.515 4.120 0.000 0.000 0.286 30 V C -0.291 175.685 176.094 -0.197 0.000 1.034 30 V CA -0.674 61.516 62.300 -0.182 0.000 0.893 30 V CB 1.713 33.443 31.823 -0.155 0.000 0.982 30 V HN 0.854 nan 8.190 nan 0.000 0.452 31 T N 5.748 120.180 114.554 -0.204 0.000 2.743 31 T HA 0.458 4.809 4.350 0.000 0.000 0.292 31 T C 0.350 174.904 174.700 -0.242 0.000 0.972 31 T CA -0.538 61.450 62.100 -0.188 0.000 0.967 31 T CB 0.335 69.114 68.868 -0.148 0.000 0.926 31 T HN 0.834 nan 8.240 nan 0.000 0.459 32 R N 1.430 121.760 120.500 -0.284 0.000 2.711 32 R HA 0.273 4.613 4.340 0.000 0.000 0.350 32 R C 0.049 176.258 176.300 -0.153 0.000 1.146 32 R CA -0.574 55.291 56.100 -0.391 0.000 1.190 32 R CB -0.790 29.021 30.300 -0.814 0.000 1.312 32 R HN 0.321 nan 8.270 nan 0.000 0.635 33 N N 0.342 118.993 118.700 -0.081 0.000 2.331 33 N HA -0.115 4.625 4.740 0.000 0.000 0.180 33 N C 0.521 176.031 175.510 -0.000 0.000 1.019 33 N CA 1.420 54.447 53.050 -0.038 0.000 0.881 33 N CB 0.105 38.573 38.487 -0.032 0.000 0.972 33 N HN 0.562 nan 8.380 nan 0.000 0.435 34 T N -4.317 110.255 114.554 0.029 0.000 2.883 34 T HA 0.722 5.072 4.350 0.000 0.000 0.284 34 T C 1.012 175.804 174.700 0.153 0.000 1.041 34 T CA -0.566 61.574 62.100 0.067 0.000 1.007 34 T CB 1.534 70.435 68.868 0.056 0.000 1.220 34 T HN -0.029 nan 8.240 nan 0.000 0.552 35 A N 0.054 122.956 122.820 0.137 0.000 2.067 35 A HA 0.127 4.447 4.320 0.000 0.000 0.219 35 A C 1.631 179.340 177.584 0.208 0.000 1.158 35 A CA 0.787 52.924 52.037 0.167 0.000 0.661 35 A CB -0.653 18.391 19.000 0.074 0.000 0.801 35 A HN 0.659 nan 8.150 nan 0.000 0.452 36 R N 1.615 122.222 120.500 0.178 0.000 2.612 36 R HA 0.160 4.500 4.340 0.000 0.000 0.273 36 R C -0.526 175.948 176.300 0.291 0.000 1.376 36 R CA -0.067 56.133 56.100 0.167 0.000 1.171 36 R CB -1.339 29.019 30.300 0.097 0.000 1.151 36 R HN 0.646 nan 8.270 nan 0.000 0.560 37 H N 1.709 120.883 119.070 0.173 0.000 2.771 37 H HA 0.127 4.683 4.556 0.000 0.000 0.364 37 H C -0.093 175.378 175.328 0.239 0.000 1.133 37 H CA -0.221 55.948 56.048 0.202 0.000 1.423 37 H CB 1.025 30.959 29.762 0.288 0.000 1.425 37 H HN 0.424 nan 8.280 nan 0.000 0.606 38 E N 2.000 122.306 120.200 0.176 0.000 2.288 38 E HA 0.366 4.716 4.350 0.000 0.000 0.268 38 E C -0.538 175.953 176.600 -0.181 0.000 0.885 38 E CA -0.771 55.645 56.400 0.027 0.000 0.767 38 E CB 2.745 32.430 29.700 -0.025 0.000 1.220 38 E HN 0.339 nan 8.360 nan 0.000 0.427 39 I N 1.629 121.993 120.570 -0.344 0.000 2.545 39 I HA 0.302 4.473 4.170 0.000 0.000 0.292 39 I C -0.337 175.613 176.117 -0.279 0.000 1.040 39 I CA -0.565 60.455 61.300 -0.466 0.000 1.068 39 I CB 1.787 39.218 38.000 -0.948 0.000 1.251 39 I HN 0.355 nan 8.210 nan 0.000 0.424 40 Q N 3.643 123.308 119.800 -0.225 0.000 2.310 40 Q HA 0.380 4.720 4.340 0.000 0.000 0.270 40 Q C -1.400 174.587 176.000 -0.021 0.000 1.025 40 Q CA -0.670 55.065 55.803 -0.113 0.000 0.772 40 Q CB 2.913 31.520 28.738 -0.220 0.000 1.253 40 Q HN 0.396 nan 8.270 nan 0.000 0.450 41 D N 3.590 124.036 120.400 0.076 0.000 2.492 41 D HA 0.535 5.175 4.640 0.000 0.000 0.248 41 D C -1.373 174.980 176.300 0.088 0.000 1.101 41 D CA -0.252 53.861 54.000 0.188 0.000 0.840 41 D CB 0.957 42.061 40.800 0.508 0.000 1.209 41 D HN 0.450 nan 8.370 nan 0.000 0.524 42 L N 2.672 123.924 121.223 0.048 0.000 2.350 42 L HA 0.526 4.866 4.340 0.000 0.000 0.260 42 L C -0.021 176.840 176.870 -0.015 0.000 1.015 42 L CA -1.001 53.766 54.840 -0.121 0.000 0.821 42 L CB 2.446 44.406 42.059 -0.166 0.000 1.370 42 L HN 0.273 nan 8.230 nan 0.000 0.416 43 N N 0.778 119.411 118.700 -0.111 0.000 2.524 43 N HA 0.505 5.246 4.740 0.000 0.000 0.261 43 N C -1.613 173.861 175.510 -0.059 0.000 0.998 43 N CA -0.340 52.720 53.050 0.017 0.000 0.915 43 N CB 1.622 40.177 38.487 0.114 0.000 1.187 43 N HN 0.272 nan 8.380 nan 0.000 0.507 44 V N 2.201 122.090 119.914 -0.042 0.000 2.547 44 V HA 0.492 4.612 4.120 0.000 0.000 0.299 44 V C 0.238 176.305 176.094 -0.046 0.000 1.040 44 V CA -0.341 61.935 62.300 -0.041 0.000 0.913 44 V CB 1.677 33.494 31.823 -0.011 0.000 0.992 44 V HN 0.543 nan 8.190 nan 0.000 0.449 45 T N 2.840 117.363 114.554 -0.052 0.000 2.861 45 T HA 0.522 4.872 4.350 0.000 0.000 0.287 45 T C -0.555 174.079 174.700 -0.110 0.000 1.003 45 T CA -0.441 61.605 62.100 -0.090 0.000 0.977 45 T CB 1.608 70.411 68.868 -0.108 0.000 0.996 45 T HN 0.718 nan 8.240 nan 0.000 0.448 46 S N 2.954 118.546 115.700 -0.180 0.000 2.594 46 S HA 0.574 5.044 4.470 0.000 0.000 0.296 46 S C -1.433 172.851 174.600 -0.526 0.000 1.124 46 S CA -0.630 57.395 58.200 -0.292 0.000 1.011 46 S CB 0.828 63.985 63.200 -0.071 0.000 1.016 46 S HN 0.662 nan 8.310 nan 0.000 0.485 47 Q N 3.615 122.934 119.800 -0.801 0.000 2.331 47 Q HA 0.525 4.866 4.340 0.000 0.000 0.272 47 Q C -1.249 174.274 176.000 -0.795 0.000 1.062 47 Q CA -0.721 54.652 55.803 -0.717 0.000 0.806 47 Q CB 2.277 30.709 28.738 -0.511 0.000 1.312 47 Q HN 0.623 nan 8.270 nan 0.000 0.431 48 L N 1.704 122.532 121.223 -0.658 0.000 2.344 48 L HA 0.668 5.009 4.340 0.000 0.000 0.272 48 L C -0.158 176.737 176.870 0.041 0.000 1.035 48 L CA -0.827 53.828 54.840 -0.308 0.000 0.807 48 L CB 1.285 43.219 42.059 -0.207 0.000 1.237 48 L HN 0.421 nan 8.230 nan 0.000 0.442 49 R N 0.520 121.149 120.500 0.214 0.000 2.686 49 R HA 0.824 5.164 4.340 0.000 0.000 0.283 49 R C -0.289 176.178 176.300 0.279 0.000 0.978 49 R CA -0.498 55.793 56.100 0.318 0.000 0.897 49 R CB 2.307 32.662 30.300 0.091 0.000 1.192 49 R HN 0.888 nan 8.270 nan 0.000 0.457 50 G N 0.897 109.763 108.800 0.110 0.000 2.455 50 G HA2 -0.073 3.887 3.960 0.000 0.000 0.223 50 G HA3 -0.073 3.887 3.960 0.000 0.000 0.223 50 G C -1.752 172.852 174.900 -0.492 0.000 1.226 50 G CA -0.718 44.233 45.100 -0.248 0.000 0.948 50 G HN 0.509 nan 8.290 nan 0.000 0.478 51 D N 0.406 120.439 120.400 -0.612 0.000 2.441 51 D HA 0.570 5.210 4.640 0.000 0.000 0.221 51 D C -0.214 175.742 176.300 -0.575 0.000 1.156 51 D CA -0.390 53.347 54.000 -0.438 0.000 0.896 51 D CB -0.364 40.280 40.800 -0.260 0.000 1.028 51 D HN 0.221 nan 8.370 nan 0.000 0.509 52 F N 1.982 122.010 119.950 0.130 0.000 2.805 52 F HA 0.202 4.729 4.527 0.000 0.000 0.317 52 F C 1.728 177.650 175.800 0.203 0.000 1.146 52 F CA -0.614 57.483 58.000 0.162 0.000 1.265 52 F CB 0.586 39.702 39.000 0.193 0.000 0.992 52 F HN 0.249 nan 8.300 nan 0.000 0.511 53 E N 1.976 122.292 120.200 0.194 0.000 2.038 53 E HA -0.221 4.129 4.350 0.000 0.000 0.195 53 E C 2.317 179.000 176.600 0.138 0.000 1.000 53 E CA 1.970 58.448 56.400 0.130 0.000 0.803 53 E CB -0.121 29.610 29.700 0.052 0.000 0.750 53 E HN 0.322 nan 8.360 nan 0.000 0.448 54 A N 0.623 123.497 122.820 0.091 0.000 1.972 54 A HA -0.037 4.283 4.320 0.000 0.000 0.219 54 A C 2.420 180.009 177.584 0.008 0.000 1.169 54 A CA 2.028 54.079 52.037 0.023 0.000 0.635 54 A CB -0.984 17.988 19.000 -0.046 0.000 0.810 54 A HN 0.404 nan 8.150 nan 0.000 0.446 55 A N -0.712 122.126 122.820 0.030 0.000 1.940 55 A HA -0.171 4.149 4.320 0.000 0.000 0.219 55 A C 1.955 179.449 177.584 -0.151 0.000 1.176 55 A CA 2.036 54.017 52.037 -0.093 0.000 0.631 55 A CB -0.746 18.170 19.000 -0.140 0.000 0.814 55 A HN 0.683 nan 8.150 nan 0.000 0.446 56 H N -0.733 118.317 119.070 -0.032 0.000 2.355 56 H HA -0.012 4.544 4.556 0.000 0.000 0.303 56 H C 2.596 177.906 175.328 -0.030 0.000 1.061 56 H CA 1.974 58.001 56.048 -0.034 0.000 1.368 56 H CB -0.266 29.489 29.762 -0.011 0.000 1.412 56 H HN 0.634 nan 8.280 nan 0.000 0.523 57 T N -2.603 112.015 114.554 0.107 0.000 2.985 57 T HA 0.182 4.532 4.350 0.000 0.000 0.266 57 T C 1.779 176.483 174.700 0.007 0.000 1.076 57 T CA 0.811 62.939 62.100 0.045 0.000 1.135 57 T CB 0.080 68.969 68.868 0.035 0.000 0.890 57 T HN 0.313 nan 8.240 nan 0.000 0.480 58 A N -0.193 122.620 122.820 -0.011 0.000 2.548 58 A HA 0.705 5.025 4.320 0.000 0.000 0.236 58 A C 1.727 179.279 177.584 -0.053 0.000 1.246 58 A CA 0.461 52.479 52.037 -0.032 0.000 0.993 58 A CB -0.133 18.845 19.000 -0.035 0.000 1.209 58 A HN 1.294 nan 8.150 nan 0.000 0.570 59 G N 0.315 109.073 108.800 -0.071 0.000 2.143 59 G HA2 -0.246 3.715 3.960 0.000 0.000 0.248 59 G HA3 -0.246 3.715 3.960 0.000 0.000 0.248 59 G C -0.153 174.683 174.900 -0.107 0.000 0.991 59 G CA 0.333 45.374 45.100 -0.098 0.000 0.689 59 G HN 0.596 nan 8.290 nan 0.000 0.522 60 D N 0.431 120.766 120.400 -0.108 0.000 2.338 60 D HA 0.201 4.842 4.640 0.000 0.000 0.255 60 D C 0.964 177.164 176.300 -0.167 0.000 1.237 60 D CA -0.392 53.528 54.000 -0.133 0.000 0.883 60 D CB 0.139 40.852 40.800 -0.144 0.000 1.087 60 D HN 0.174 nan 8.370 nan 0.000 0.485 61 N N 2.949 121.552 118.700 -0.161 0.000 2.313 61 N HA 0.033 4.774 4.740 0.000 0.000 0.207 61 N C 1.278 176.676 175.510 -0.188 0.000 1.141 61 N CA -0.040 52.912 53.050 -0.164 0.000 0.830 61 N CB 0.671 39.082 38.487 -0.126 0.000 1.008 61 N HN 0.473 nan 8.380 nan 0.000 0.481 62 A N 0.539 123.184 122.820 -0.292 0.000 1.948 62 A HA -0.187 4.133 4.320 0.000 0.000 0.220 62 A C 1.428 178.706 177.584 -0.511 0.000 1.177 62 A CA 1.349 53.153 52.037 -0.389 0.000 0.636 62 A CB -0.415 18.267 19.000 -0.529 0.000 0.815 62 A HN 0.308 nan 8.150 nan 0.000 0.449 63 H N -1.466 117.309 119.070 -0.491 0.000 2.551 63 H HA 0.238 4.795 4.556 0.000 0.000 0.271 63 H C -0.043 175.323 175.328 0.063 0.000 0.984 63 H CA -0.016 55.548 56.048 -0.806 0.000 1.164 63 H CB -0.168 29.025 29.762 -0.948 0.000 1.437 63 H HN 0.185 nan 8.280 nan 0.000 0.550 64 V N 2.914 122.883 119.914 0.090 0.000 2.326 64 V HA 0.026 4.146 4.120 0.000 0.000 0.249 64 V C 0.539 176.718 176.094 0.141 0.000 1.114 64 V CA -0.369 61.956 62.300 0.041 0.000 1.028 64 V CB 0.458 32.152 31.823 -0.214 0.000 1.170 64 V HN -0.056 nan 8.190 nan 0.000 0.494 65 V N 5.344 125.413 119.914 0.259 0.000 2.450 65 V HA 0.244 4.365 4.120 0.000 0.000 0.281 65 V C 1.177 177.358 176.094 0.145 0.000 1.019 65 V CA -0.089 62.273 62.300 0.104 0.000 1.062 65 V CB 0.645 32.384 31.823 -0.141 0.000 0.979 65 V HN 0.948 nan 8.190 nan 0.000 0.477 66 A N 4.544 127.428 122.820 0.106 0.000 2.587 66 A HA 0.164 4.484 4.320 0.000 0.000 0.235 66 A C 1.738 179.358 177.584 0.060 0.000 1.044 66 A CA 0.589 52.679 52.037 0.089 0.000 0.754 66 A CB 0.041 19.080 19.000 0.065 0.000 0.968 66 A HN 1.168 nan 8.150 nan 0.000 0.509 67 T N -0.297 114.290 114.554 0.054 0.000 2.833 67 T HA -0.204 4.146 4.350 0.000 0.000 0.269 67 T C 1.242 175.936 174.700 -0.010 0.000 1.054 67 T CA 1.960 64.041 62.100 -0.033 0.000 1.135 67 T CB -0.422 68.431 68.868 -0.025 0.000 0.869 67 T HN 0.732 nan 8.240 nan 0.000 0.466 68 D N 1.036 121.451 120.400 0.026 0.000 2.144 68 D HA -0.089 4.551 4.640 0.000 0.000 0.199 68 D C 2.156 178.495 176.300 0.065 0.000 0.984 68 D CA 1.520 55.547 54.000 0.045 0.000 0.834 68 D CB -0.404 40.424 40.800 0.047 0.000 0.955 68 D HN 0.409 nan 8.370 nan 0.000 0.465 69 T N -0.263 114.336 114.554 0.075 0.000 2.821 69 T HA -0.135 4.216 4.350 0.000 0.000 0.267 69 T C 1.849 176.630 174.700 0.135 0.000 1.046 69 T CA 1.012 63.181 62.100 0.116 0.000 1.139 69 T CB -0.197 68.761 68.868 0.150 0.000 0.871 69 T HN 0.290 nan 8.240 nan 0.000 0.454 70 Q N 0.608 120.455 119.800 0.079 0.000 2.124 70 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 70 Q C 2.393 178.424 176.000 0.052 0.000 0.977 70 Q CA 1.051 56.899 55.803 0.075 0.000 0.850 70 Q CB -0.140 28.464 28.738 -0.224 0.000 0.901 70 Q HN 0.437 nan 8.270 nan 0.000 0.429 71 K N 0.845 121.259 120.400 0.023 0.000 2.026 71 K HA -0.173 4.147 4.320 0.000 0.000 0.208 71 K C 1.595 178.245 176.600 0.083 0.000 1.048 71 K CA 1.371 57.673 56.287 0.026 0.000 0.929 71 K CB 0.048 32.599 32.500 0.084 0.000 0.713 71 K HN 0.122 nan 8.250 nan 0.000 0.439 72 N N 0.473 119.251 118.700 0.129 0.000 2.149 72 N HA -0.125 4.616 4.740 0.000 0.000 0.188 72 N C 1.673 177.223 175.510 0.065 0.000 1.019 72 N CA 1.852 54.998 53.050 0.159 0.000 0.857 72 N CB -0.773 37.784 38.487 0.116 0.000 0.997 72 N HN 0.275 nan 8.380 nan 0.000 0.426 73 T N 0.862 115.388 114.554 -0.046 0.000 2.788 73 T HA -0.054 4.296 4.350 0.000 0.000 0.268 73 T C 2.171 176.614 174.700 -0.429 0.000 1.044 73 T CA 0.799 62.692 62.100 -0.345 0.000 1.139 73 T CB -0.343 68.255 68.868 -0.450 0.000 0.867 73 T HN -0.012 nan 8.240 nan 0.000 0.454 74 V N 0.341 120.111 119.914 -0.239 0.000 2.287 74 V HA -0.191 3.929 4.120 0.000 0.000 0.248 74 V C 2.162 178.257 176.094 0.001 0.000 1.053 74 V CA 1.633 63.831 62.300 -0.169 0.000 1.027 74 V CB -0.773 30.904 31.823 -0.243 0.000 0.646 74 V HN 0.465 nan 8.190 nan 0.000 0.447 75 Y N 0.541 120.898 120.300 0.095 0.000 2.242 75 Y HA -0.074 4.476 4.550 0.000 0.000 0.291 75 Y C 2.501 178.480 175.900 0.131 0.000 1.137 75 Y CA 1.028 59.192 58.100 0.107 0.000 1.181 75 Y CB -1.085 37.413 38.460 0.063 0.000 0.989 75 Y HN 0.180 nan 8.280 nan 0.000 0.527 76 A N -0.212 122.755 122.820 0.244 0.000 1.877 76 A HA -0.175 4.145 4.320 0.000 0.000 0.216 76 A C 2.177 179.977 177.584 0.360 0.000 1.186 76 A CA 1.462 53.638 52.037 0.232 0.000 0.620 76 A CB -1.348 17.749 19.000 0.161 0.000 0.822 76 A HN 0.503 nan 8.150 nan 0.000 0.443 77 F N -0.090 119.896 119.950 0.061 0.000 2.234 77 F HA -0.144 4.383 4.527 0.000 0.000 0.299 77 F C 2.833 178.811 175.800 0.296 0.000 1.087 77 F CA 0.284 58.340 58.000 0.093 0.000 1.340 77 F CB -0.066 38.898 39.000 -0.059 0.000 1.031 77 F HN 0.327 nan 8.300 nan 0.000 0.500 78 A N 0.498 123.639 122.820 0.536 0.000 1.978 78 A HA -0.272 4.049 4.320 0.000 0.000 0.220 78 A C 1.983 179.727 177.584 0.266 0.000 1.170 78 A CA 1.763 54.016 52.037 0.360 0.000 0.636 78 A CB -0.696 18.426 19.000 0.203 0.000 0.810 78 A HN 0.280 nan 8.150 nan 0.000 0.448 79 R N 0.799 121.429 120.500 0.216 0.000 2.139 79 R HA -0.146 4.194 4.340 0.000 0.000 0.243 79 R C 0.976 177.327 176.300 0.086 0.000 1.145 79 R CA 2.081 58.255 56.100 0.124 0.000 0.976 79 R CB -0.627 29.738 30.300 0.109 0.000 0.866 79 R HN 0.528 nan 8.270 nan 0.000 0.449 80 D N -0.309 120.156 120.400 0.108 0.000 2.347 80 D HA 0.111 4.751 4.640 0.000 0.000 0.215 80 D C 0.667 177.004 176.300 0.061 0.000 0.976 80 D CA 1.241 55.274 54.000 0.054 0.000 0.884 80 D CB 0.033 40.839 40.800 0.010 0.000 0.915 80 D HN 0.453 nan 8.370 nan 0.000 0.526 81 G N 1.194 110.064 108.800 0.116 0.000 2.758 81 G HA2 -0.062 3.899 3.960 0.000 0.000 0.686 81 G HA3 -0.062 3.899 3.960 0.000 0.000 0.686 81 G C -0.663 174.346 174.900 0.182 0.000 1.389 81 G CA -0.455 44.651 45.100 0.010 0.000 0.845 81 G HN 0.220 nan 8.290 nan 0.000 0.572 82 F N -2.604 117.324 119.950 -0.035 0.000 2.615 82 F HA 0.821 5.348 4.527 0.000 0.000 0.312 82 F C 0.735 176.529 175.800 -0.009 0.000 1.119 82 F CA -0.422 57.583 58.000 0.008 0.000 0.979 82 F CB 0.823 39.857 39.000 0.057 0.000 1.266 82 F HN 1.214 nan 8.300 nan 0.000 0.444 83 A N 1.230 124.128 122.820 0.129 0.000 1.898 83 A HA 0.312 4.632 4.320 0.000 0.000 0.216 83 A C 0.987 178.642 177.584 0.118 0.000 1.181 83 A CA 1.895 53.972 52.037 0.067 0.000 0.620 83 A CB -0.729 18.325 19.000 0.091 0.000 0.819 83 A HN 1.128 nan 8.150 nan 0.000 0.442 84 T N -6.469 108.224 114.554 0.232 0.000 2.841 84 T HA 0.449 4.799 4.350 0.000 0.000 0.296 84 T C 0.610 175.456 174.700 0.244 0.000 1.166 84 T CA 0.247 62.475 62.100 0.214 0.000 1.007 84 T CB 1.161 70.150 68.868 0.202 0.000 1.253 84 T HN -0.058 nan 8.240 nan 0.000 0.511 85 T N 0.853 115.472 114.554 0.107 0.000 2.746 85 T HA -0.064 4.287 4.350 0.000 0.000 0.267 85 T C 1.633 176.278 174.700 -0.092 0.000 1.039 85 T CA 1.947 64.044 62.100 -0.003 0.000 1.142 85 T CB -0.415 68.396 68.868 -0.096 0.000 0.866 85 T HN 0.762 nan 8.240 nan 0.000 0.444 86 E N 1.002 121.043 120.200 -0.265 0.000 2.077 86 E HA -0.126 4.224 4.350 0.000 0.000 0.193 86 E C 2.165 178.589 176.600 -0.294 0.000 0.989 86 E CA 1.032 57.129 56.400 -0.504 0.000 0.800 86 E CB -0.162 28.661 29.700 -1.462 0.000 0.746 86 E HN 0.593 nan 8.360 nan 0.000 0.452 87 E N -0.407 119.721 120.200 -0.119 0.000 2.110 87 E HA -0.223 4.128 4.350 0.000 0.000 0.193 87 E C 1.766 178.382 176.600 0.026 0.000 0.988 87 E CA 0.845 57.261 56.400 0.026 0.000 0.804 87 E CB -0.146 29.641 29.700 0.144 0.000 0.745 87 E HN 0.252 nan 8.360 nan 0.000 0.458 88 F N 1.331 121.193 119.950 -0.147 0.000 2.075 88 F HA -0.146 4.381 4.527 0.000 0.000 0.297 88 F C 1.950 177.613 175.800 -0.229 0.000 1.113 88 F CA 1.394 59.232 58.000 -0.271 0.000 1.218 88 F CB -0.355 38.232 39.000 -0.688 0.000 0.984 88 F HN 0.002 nan 8.300 nan 0.000 0.472 89 L N -0.425 120.660 121.223 -0.231 0.000 2.083 89 L HA -0.249 4.091 4.340 0.000 0.000 0.209 89 L C 2.524 179.201 176.870 -0.321 0.000 1.083 89 L CA 1.105 55.776 54.840 -0.281 0.000 0.752 89 L CB -0.831 41.158 42.059 -0.117 0.000 0.899 89 L HN 0.220 nan 8.230 nan 0.000 0.433 90 L N -0.493 120.592 121.223 -0.229 0.000 2.046 90 L HA -0.226 4.114 4.340 0.000 0.000 0.208 90 L C 2.876 179.595 176.870 -0.251 0.000 1.077 90 L CA 1.231 55.951 54.840 -0.200 0.000 0.747 90 L CB -0.453 41.544 42.059 -0.103 0.000 0.896 90 L HN 0.255 nan 8.230 nan 0.000 0.432 91 R N 0.365 120.718 120.500 -0.245 0.000 2.075 91 R HA -0.152 4.188 4.340 0.000 0.000 0.232 91 R C 2.320 178.493 176.300 -0.212 0.000 1.126 91 R CA 1.256 57.223 56.100 -0.222 0.000 0.963 91 R CB -0.156 30.009 30.300 -0.225 0.000 0.858 91 R HN 0.305 nan 8.270 nan 0.000 0.435 92 L N -0.414 120.571 121.223 -0.397 0.000 2.017 92 L HA -0.084 4.256 4.340 0.000 0.000 0.208 92 L C 2.604 179.012 176.870 -0.771 0.000 1.073 92 L CA 1.485 56.002 54.840 -0.537 0.000 0.745 92 L CB -0.815 40.840 42.059 -0.673 0.000 0.894 92 L HN 0.440 nan 8.230 nan 0.000 0.432 93 G N -0.072 108.030 108.800 -1.164 0.000 2.446 93 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 93 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 93 G C 1.669 176.184 174.900 -0.641 0.000 1.168 93 G CA 0.993 45.142 45.100 -1.585 0.000 0.771 93 G HN 0.293 nan 8.290 nan 0.000 0.551 94 K N -0.192 119.983 120.400 -0.374 0.000 2.057 94 K HA -0.202 4.118 4.320 0.000 0.000 0.207 94 K C 2.208 178.702 176.600 -0.178 0.000 1.049 94 K CA 1.656 57.822 56.287 -0.203 0.000 0.931 94 K CB -0.326 32.081 32.500 -0.155 0.000 0.714 94 K HN 0.483 nan 8.250 nan 0.000 0.440 95 H N -0.347 118.553 119.070 -0.283 0.000 2.267 95 H HA -0.161 4.396 4.556 0.000 0.000 0.297 95 H C 1.613 176.761 175.328 -0.300 0.000 1.080 95 H CA 2.606 58.469 56.048 -0.309 0.000 1.278 95 H CB -0.357 29.176 29.762 -0.382 0.000 1.365 95 H HN 0.184 nan 8.280 nan 0.000 0.489 96 F N 0.366 120.231 119.950 -0.141 0.000 2.186 96 F HA -0.126 4.401 4.527 0.000 0.000 0.299 96 F C 2.927 178.755 175.800 0.046 0.000 1.090 96 F CA 1.630 59.653 58.000 0.039 0.000 1.307 96 F CB -1.018 38.138 39.000 0.260 0.000 1.019 96 F HN 0.418 nan 8.300 nan 0.000 0.489 97 T N -2.271 112.370 114.554 0.146 0.000 2.812 97 T HA -0.123 4.227 4.350 0.000 0.000 0.264 97 T C 1.621 176.290 174.700 -0.051 0.000 1.042 97 T CA 1.415 63.566 62.100 0.084 0.000 1.140 97 T CB -0.449 68.468 68.868 0.082 0.000 0.870 97 T HN 0.349 nan 8.240 nan 0.000 0.445 98 E N 0.991 121.111 120.200 -0.133 0.000 2.250 98 E HA 0.139 4.489 4.350 0.000 0.000 0.192 98 E C 2.455 178.871 176.600 -0.307 0.000 0.986 98 E CA 0.472 56.762 56.400 -0.183 0.000 0.849 98 E CB -0.284 29.318 29.700 -0.164 0.000 0.797 98 E HN 0.666 nan 8.360 nan 0.000 0.482 99 G N 0.664 109.177 108.800 -0.477 0.000 2.534 99 G HA2 -0.073 3.887 3.960 0.000 0.000 0.217 99 G HA3 -0.073 3.887 3.960 0.000 0.000 0.217 99 G C 0.185 174.397 174.900 -1.146 0.000 1.128 99 G CA 0.223 44.820 45.100 -0.838 0.000 0.784 99 G HN 0.008 nan 8.290 nan 0.000 0.542 100 F N 0.131 119.834 119.950 -0.413 0.000 2.536 100 F HA 0.366 4.893 4.527 0.000 0.000 0.322 100 F C 0.325 175.721 175.800 -0.673 0.000 1.144 100 F CA -1.386 56.173 58.000 -0.735 0.000 0.924 100 F CB 1.893 40.294 39.000 -0.999 0.000 1.181 100 F HN -0.149 nan 8.300 nan 0.000 0.438 101 D N 1.840 121.993 120.400 -0.412 0.000 2.144 101 D HA -0.192 4.448 4.640 0.000 0.000 0.199 101 D C 1.822 178.056 176.300 -0.111 0.000 0.984 101 D CA 1.758 55.663 54.000 -0.157 0.000 0.834 101 D CB -0.105 40.712 40.800 0.029 0.000 0.955 101 D HN 0.784 nan 8.370 nan 0.000 0.465 102 W N 0.904 122.165 121.300 -0.065 0.000 3.047 102 W HA 0.221 4.882 4.660 0.000 0.000 0.250 102 W C 0.187 176.569 176.519 -0.228 0.000 1.314 102 W CA -0.286 56.901 57.345 -0.263 0.000 1.540 102 W CB -0.454 28.624 29.460 -0.636 0.000 1.127 102 W HN -0.357 nan 8.180 nan 0.000 0.679 103 V N 3.419 123.132 119.914 -0.336 0.000 2.353 103 V HA 0.108 4.228 4.120 0.000 0.000 0.264 103 V C 1.242 177.329 176.094 -0.011 0.000 1.049 103 V CA 0.581 62.833 62.300 -0.079 0.000 0.896 103 V CB 0.578 32.416 31.823 0.025 0.000 1.025 103 V HN 0.324 nan 8.190 nan 0.000 0.475 104 T N 0.789 115.352 114.554 0.015 0.000 3.086 104 T HA 0.515 4.865 4.350 0.000 0.000 0.250 104 T C 0.747 175.496 174.700 0.082 0.000 1.074 104 T CA 0.447 62.564 62.100 0.029 0.000 0.988 104 T CB 0.545 69.414 68.868 0.001 0.000 0.988 104 T HN 0.952 nan 8.240 nan 0.000 0.530 105 G N -1.123 107.759 108.800 0.138 0.000 2.348 105 G HA2 0.593 4.553 3.960 0.000 0.000 0.296 105 G HA3 0.593 4.553 3.960 0.000 0.000 0.296 105 G C -0.596 174.399 174.900 0.159 0.000 1.258 105 G CA -0.111 45.102 45.100 0.187 0.000 0.868 105 G HN 0.973 nan 8.290 nan 0.000 0.488 106 G N -1.319 107.452 108.800 -0.049 0.000 2.327 106 G HA2 0.595 4.555 3.960 0.000 0.000 0.291 106 G HA3 0.595 4.555 3.960 0.000 0.000 0.291 106 G C -1.750 172.635 174.900 -0.857 0.000 1.290 106 G CA -0.106 44.619 45.100 -0.625 0.000 0.857 106 G HN 0.837 nan 8.290 nan 0.000 0.520 107 R N -0.277 119.502 120.500 -1.203 0.000 2.538 107 R HA 0.531 4.872 4.340 0.000 0.000 0.292 107 R C -1.642 174.082 176.300 -0.962 0.000 1.008 107 R CA -0.839 54.816 56.100 -0.742 0.000 0.896 107 R CB 1.240 31.291 30.300 -0.415 0.000 1.187 107 R HN 0.534 nan 8.270 nan 0.000 0.440 108 W N 3.554 124.784 121.300 -0.117 0.000 2.538 108 W HA 0.647 5.307 4.660 0.000 0.000 0.322 108 W C -0.716 175.720 176.519 -0.139 0.000 1.028 108 W CA -0.749 56.516 57.345 -0.132 0.000 1.228 108 W CB 2.159 31.546 29.460 -0.121 0.000 1.356 108 W HN 0.637 nan 8.180 nan 0.000 0.452 109 A N 2.116 124.934 122.820 -0.003 0.000 2.479 109 A HA 1.024 5.344 4.320 0.000 0.000 0.296 109 A C -1.365 176.180 177.584 -0.064 0.000 1.121 109 A CA -0.635 51.368 52.037 -0.056 0.000 0.743 109 A CB 1.928 20.869 19.000 -0.099 0.000 1.323 109 A HN 0.764 nan 8.150 nan 0.000 0.415 110 A N 0.366 123.123 122.820 -0.106 0.000 2.589 110 A HA 0.686 5.006 4.320 0.000 0.000 0.296 110 A C -1.200 176.252 177.584 -0.221 0.000 1.062 110 A CA -0.435 51.517 52.037 -0.143 0.000 0.686 110 A CB 1.172 20.097 19.000 -0.125 0.000 1.282 110 A HN 0.783 nan 8.150 nan 0.000 0.404 111 Q N 0.683 120.295 119.800 -0.314 0.000 2.282 111 Q HA 0.517 4.857 4.340 0.000 0.000 0.260 111 Q C -0.747 174.780 176.000 -0.788 0.000 0.964 111 Q CA -0.432 55.074 55.803 -0.496 0.000 0.880 111 Q CB 2.270 30.710 28.738 -0.496 0.000 1.286 111 Q HN 0.711 nan 8.270 nan 0.000 0.445 112 Q N 2.918 122.245 119.800 -0.789 0.000 2.331 112 Q HA 0.413 4.753 4.340 0.000 0.000 0.267 112 Q C -1.555 173.839 176.000 -1.010 0.000 1.006 112 Q CA -0.432 54.886 55.803 -0.808 0.000 0.818 112 Q CB 0.914 29.285 28.738 -0.611 0.000 1.276 112 Q HN 0.521 nan 8.270 nan 0.000 0.450 113 F N 3.111 122.821 119.950 -0.401 0.000 2.421 113 F HA 0.448 4.976 4.527 0.000 0.000 0.337 113 F C -0.357 175.186 175.800 -0.429 0.000 1.105 113 F CA -0.869 56.897 58.000 -0.391 0.000 1.049 113 F CB 0.953 39.845 39.000 -0.179 0.000 1.139 113 F HN 0.445 nan 8.300 nan 0.000 0.479 114 F N 1.173 121.175 119.950 0.088 0.000 2.394 114 F HA 0.402 4.929 4.527 0.000 0.000 0.340 114 F C -0.637 175.111 175.800 -0.086 0.000 1.105 114 F CA -0.748 57.289 58.000 0.061 0.000 1.124 114 F CB 0.911 39.947 39.000 0.060 0.000 1.145 114 F HN 0.369 nan 8.300 nan 0.000 0.505 115 W N 1.779 123.233 121.300 0.258 0.000 2.844 115 W HA 0.468 5.128 4.660 0.000 0.000 0.340 115 W C -1.042 175.611 176.519 0.223 0.000 1.093 115 W CA -0.567 56.889 57.345 0.184 0.000 1.212 115 W CB 1.433 30.925 29.460 0.054 0.000 1.422 115 W HN 0.283 nan 8.180 nan 0.000 0.515 116 D N 1.170 121.864 120.400 0.490 0.000 2.457 116 D HA 0.376 5.016 4.640 0.000 0.000 0.240 116 D C -0.257 176.300 176.300 0.428 0.000 1.041 116 D CA -0.931 53.290 54.000 0.370 0.000 0.861 116 D CB 1.772 42.704 40.800 0.221 0.000 1.394 116 D HN 0.126 nan 8.370 nan 0.000 0.473 117 R N 0.623 121.312 120.500 0.315 0.000 2.641 117 R HA 0.374 4.714 4.340 0.000 0.000 0.269 117 R C 0.175 176.510 176.300 0.060 0.000 1.074 117 R CA -0.287 55.884 56.100 0.118 0.000 1.133 117 R CB 0.864 31.182 30.300 0.029 0.000 1.029 117 R HN 0.335 nan 8.270 nan 0.000 0.488 118 I N 2.819 123.369 120.570 -0.033 0.000 2.301 118 I HA 0.016 4.186 4.170 0.000 0.000 0.292 118 I C 0.102 176.217 176.117 -0.003 0.000 1.046 118 I CA 0.125 61.420 61.300 -0.007 0.000 1.282 118 I CB 0.458 38.428 38.000 -0.050 0.000 1.409 118 I HN 0.785 nan 8.210 nan 0.000 0.484 119 N N 4.416 123.123 118.700 0.012 0.000 2.721 119 N HA -0.254 4.487 4.740 0.000 0.000 0.249 119 N C 0.007 175.513 175.510 -0.007 0.000 1.072 119 N CA 0.783 53.837 53.050 0.007 0.000 0.710 119 N CB -0.803 37.688 38.487 0.006 0.000 0.993 119 N HN 0.844 nan 8.380 nan 0.000 0.547 120 D N -1.309 119.087 120.400 -0.006 0.000 2.945 120 D HA -0.251 4.389 4.640 0.000 0.000 0.225 120 D C -0.100 176.154 176.300 -0.077 0.000 1.158 120 D CA 1.023 55.008 54.000 -0.025 0.000 0.805 120 D CB -0.871 39.915 40.800 -0.023 0.000 1.098 120 D HN 0.593 nan 8.370 nan 0.000 0.426 121 H N 0.283 119.230 119.070 -0.205 0.000 2.790 121 H HA 0.058 4.614 4.556 0.000 0.000 0.358 121 H C 0.896 175.998 175.328 -0.377 0.000 1.103 121 H CA 0.805 56.668 56.048 -0.308 0.000 1.426 121 H CB 0.987 30.521 29.762 -0.380 0.000 1.424 121 H HN 0.092 nan 8.280 nan 0.000 0.599 122 D N 0.996 121.112 120.400 -0.474 0.000 2.219 122 D HA -0.124 4.516 4.640 0.000 0.000 0.205 122 D C 1.036 177.259 176.300 -0.128 0.000 0.970 122 D CA 1.399 55.254 54.000 -0.242 0.000 0.851 122 D CB 0.083 40.740 40.800 -0.239 0.000 0.943 122 D HN 0.737 nan 8.370 nan 0.000 0.488 123 H N -2.603 116.463 119.070 -0.006 0.000 3.038 123 H HA 0.675 5.231 4.556 0.000 0.000 0.238 123 H C -0.846 174.231 175.328 -0.419 0.000 1.246 123 H CA -0.492 55.425 56.048 -0.219 0.000 0.966 123 H CB -0.140 29.430 29.762 -0.320 0.000 2.394 123 H HN -0.059 nan 8.280 nan 0.000 0.633 124 A N 1.288 123.579 122.820 -0.881 0.000 2.359 124 A HA 0.645 4.965 4.320 0.000 0.000 0.303 124 A C -1.664 175.457 177.584 -0.773 0.000 1.066 124 A CA -0.489 51.142 52.037 -0.677 0.000 0.730 124 A CB 1.323 19.828 19.000 -0.826 0.000 1.211 124 A HN 0.208 nan 8.150 nan 0.000 0.439 125 F N 0.549 120.515 119.950 0.027 0.000 2.650 125 F HA 0.783 5.310 4.527 0.000 0.000 0.320 125 F C 0.560 176.569 175.800 0.348 0.000 1.091 125 F CA -0.609 57.499 58.000 0.180 0.000 0.962 125 F CB 2.261 41.376 39.000 0.192 0.000 1.363 125 F HN 0.598 nan 8.300 nan 0.000 0.482 126 S N 0.630 116.704 115.700 0.624 0.000 2.536 126 S HA 0.650 5.121 4.470 0.000 0.000 0.287 126 S C -1.011 173.732 174.600 0.240 0.000 1.101 126 S CA -1.097 57.355 58.200 0.420 0.000 0.950 126 S CB 2.058 65.376 63.200 0.198 0.000 1.056 126 S HN 0.518 nan 8.310 nan 0.000 0.481 127 R N 2.291 122.645 120.500 -0.243 0.000 2.442 127 R HA 0.250 4.590 4.340 0.000 0.000 0.291 127 R C -0.349 175.798 176.300 -0.255 0.000 1.069 127 R CA -0.089 55.610 56.100 -0.668 0.000 1.022 127 R CB 0.069 29.846 30.300 -0.872 0.000 0.976 127 R HN 0.798 nan 8.270 nan 0.000 0.443 128 N N 2.939 121.537 118.700 -0.171 0.000 2.527 128 N HA 0.068 4.808 4.740 0.000 0.000 0.236 128 N C -0.343 175.159 175.510 -0.012 0.000 0.999 128 N CA -0.105 52.933 53.050 -0.021 0.000 0.935 128 N CB 0.634 39.167 38.487 0.077 0.000 1.132 128 N HN 0.370 nan 8.380 nan 0.000 0.511 129 K N 1.142 121.517 120.400 -0.043 0.000 2.437 129 K HA 0.156 4.477 4.320 0.000 0.000 0.198 129 K C 0.934 177.549 176.600 0.027 0.000 1.024 129 K CA -0.044 56.227 56.287 -0.026 0.000 1.148 129 K CB 0.438 32.891 32.500 -0.079 0.000 0.860 129 K HN 0.315 nan 8.250 nan 0.000 0.515 130 S N 1.574 117.299 115.700 0.042 0.000 2.515 130 S HA -0.098 4.372 4.470 0.000 0.000 0.231 130 S C 0.289 174.931 174.600 0.069 0.000 0.987 130 S CA 0.687 58.909 58.200 0.036 0.000 0.936 130 S CB -0.296 62.914 63.200 0.017 0.000 0.766 130 S HN 0.529 nan 8.310 nan 0.000 0.528 131 E N -1.148 119.140 120.200 0.146 0.000 2.396 131 E HA 0.504 4.855 4.350 0.000 0.000 0.280 131 E C -1.927 174.864 176.600 0.318 0.000 1.065 131 E CA -0.915 55.607 56.400 0.204 0.000 0.831 131 E CB 1.213 31.043 29.700 0.217 0.000 1.272 131 E HN -0.111 nan 8.360 nan 0.000 0.443 132 V N 1.334 121.409 119.914 0.270 0.000 2.588 132 V HA 0.516 4.636 4.120 0.000 0.000 0.304 132 V C -0.232 175.970 176.094 0.179 0.000 1.042 132 V CA -0.806 61.613 62.300 0.198 0.000 0.877 132 V CB 1.706 33.619 31.823 0.150 0.000 0.996 132 V HN 0.695 nan 8.190 nan 0.000 0.425 133 R N 2.605 123.122 120.500 0.029 0.000 2.428 133 R HA 0.726 5.066 4.340 0.000 0.000 0.294 133 R C -0.215 175.991 176.300 -0.158 0.000 1.000 133 R CA -0.086 56.018 56.100 0.006 0.000 0.960 133 R CB 1.522 31.662 30.300 -0.267 0.000 1.076 133 R HN 0.922 nan 8.270 nan 0.000 0.475 134 T N 0.104 114.598 114.554 -0.100 0.000 2.916 134 T HA 0.848 5.199 4.350 0.000 0.000 0.292 134 T C -0.975 173.610 174.700 -0.191 0.000 1.064 134 T CA -0.846 61.155 62.100 -0.165 0.000 1.011 134 T CB 2.007 70.795 68.868 -0.134 0.000 1.152 134 T HN 0.689 nan 8.240 nan 0.000 0.510 135 A N 0.921 123.626 122.820 -0.191 0.000 2.547 135 A HA 0.734 5.054 4.320 0.000 0.000 0.297 135 A C -1.394 176.091 177.584 -0.166 0.000 1.056 135 A CA -0.763 51.158 52.037 -0.193 0.000 0.688 135 A CB 1.749 20.636 19.000 -0.187 0.000 1.282 135 A HN 1.078 nan 8.150 nan 0.000 0.400 136 V N 2.093 121.904 119.914 -0.173 0.000 2.686 136 V HA 0.630 4.750 4.120 0.000 0.000 0.306 136 V C -1.131 174.899 176.094 -0.107 0.000 1.065 136 V CA -0.459 61.758 62.300 -0.138 0.000 0.894 136 V CB 1.652 33.366 31.823 -0.181 0.000 1.004 136 V HN 1.013 nan 8.190 nan 0.000 0.424 137 L N 3.870 125.086 121.223 -0.012 0.000 2.341 137 L HA 0.723 5.063 4.340 0.000 0.000 0.278 137 L C -0.455 176.493 176.870 0.131 0.000 1.005 137 L CA 0.284 55.162 54.840 0.063 0.000 0.818 137 L CB 1.742 43.876 42.059 0.125 0.000 1.259 137 L HN 0.717 nan 8.230 nan 0.000 0.418 138 E N 5.573 125.824 120.200 0.085 0.000 2.210 138 E HA 0.516 4.867 4.350 0.000 0.000 0.266 138 E C -1.295 175.401 176.600 0.159 0.000 0.883 138 E CA -0.565 55.885 56.400 0.084 0.000 0.761 138 E CB 2.472 32.171 29.700 -0.003 0.000 1.156 138 E HN 0.573 nan 8.360 nan 0.000 0.412 139 I N 1.544 122.251 120.570 0.229 0.000 2.465 139 I HA 0.242 4.412 4.170 0.000 0.000 0.291 139 I C -0.290 175.910 176.117 0.139 0.000 1.014 139 I CA -0.534 60.896 61.300 0.216 0.000 1.093 139 I CB 2.054 40.250 38.000 0.327 0.000 1.267 139 I HN 0.260 nan 8.210 nan 0.000 0.431 140 S N 4.239 119.995 115.700 0.094 0.000 2.746 140 S HA 0.635 5.105 4.470 0.000 0.000 0.273 140 S C 0.297 174.925 174.600 0.046 0.000 1.172 140 S CA 0.292 58.526 58.200 0.057 0.000 1.116 140 S CB 0.631 63.848 63.200 0.028 0.000 1.057 140 S HN 1.121 nan 8.310 nan 0.000 0.483 141 G N 3.988 112.815 108.800 0.044 0.000 2.634 141 G HA2 -0.341 3.619 3.960 0.000 0.000 0.318 141 G HA3 -0.341 3.619 3.960 0.000 0.000 0.318 141 G C 1.171 176.089 174.900 0.030 0.000 1.207 141 G CA 0.773 45.890 45.100 0.029 0.000 0.987 141 G HN 1.337 nan 8.290 nan 0.000 0.547 142 S N 0.810 116.524 115.700 0.023 0.000 2.558 142 S HA 0.220 4.690 4.470 0.000 0.000 0.217 142 S C 0.779 175.398 174.600 0.033 0.000 0.975 142 S CA 1.289 59.502 58.200 0.022 0.000 0.912 142 S CB -0.193 63.015 63.200 0.014 0.000 0.776 142 S HN 0.614 nan 8.310 nan 0.000 0.526 143 E N 1.359 121.584 120.200 0.043 0.000 2.202 143 E HA 0.368 4.718 4.350 0.000 0.000 0.272 143 E C -1.018 175.630 176.600 0.080 0.000 0.951 143 E CA -0.475 55.960 56.400 0.059 0.000 0.813 143 E CB 1.370 31.103 29.700 0.055 0.000 1.151 143 E HN 0.615 nan 8.360 nan 0.000 0.398 144 Q N 0.798 120.654 119.800 0.094 0.000 2.418 144 Q HA 0.789 5.129 4.340 0.000 0.000 0.282 144 Q C -1.816 174.247 176.000 0.106 0.000 1.044 144 Q CA -1.200 54.665 55.803 0.103 0.000 0.813 144 Q CB 1.912 30.699 28.738 0.083 0.000 1.428 144 Q HN 0.422 nan 8.270 nan 0.000 0.402 145 A N 2.021 124.890 122.820 0.082 0.000 2.515 145 A HA 0.809 5.129 4.320 0.000 0.000 0.298 145 A C -1.384 176.179 177.584 -0.035 0.000 1.059 145 A CA -0.773 51.267 52.037 0.006 0.000 0.698 145 A CB 1.481 20.408 19.000 -0.121 0.000 1.289 145 A HN 0.700 nan 8.150 nan 0.000 0.404 146 I N 1.365 121.929 120.570 -0.010 0.000 2.509 146 I HA 0.512 4.683 4.170 0.000 0.000 0.293 146 I C -0.976 175.076 176.117 -0.109 0.000 1.020 146 I CA -1.006 60.293 61.300 -0.002 0.000 1.088 146 I CB 2.140 40.243 38.000 0.171 0.000 1.267 146 I HN 0.318 nan 8.210 nan 0.000 0.430 147 V N 5.255 125.011 119.914 -0.263 0.000 2.444 147 V HA 0.675 4.795 4.120 0.000 0.000 0.294 147 V C 0.132 175.949 176.094 -0.462 0.000 1.022 147 V CA -0.415 61.616 62.300 -0.449 0.000 0.850 147 V CB 1.612 33.076 31.823 -0.599 0.000 0.992 147 V HN 0.851 nan 8.190 nan 0.000 0.426 148 A N 3.651 126.009 122.820 -0.770 0.000 2.299 148 A HA 1.043 5.363 4.320 0.000 0.000 0.332 148 A C 0.242 177.016 177.584 -1.351 0.000 1.131 148 A CA 0.056 51.606 52.037 -0.812 0.000 0.844 148 A CB 1.755 20.453 19.000 -0.504 0.000 1.251 148 A HN 1.269 nan 8.150 nan 0.000 0.486 149 G N -1.100 107.173 108.800 -0.878 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 -1.716 173.162 174.900 -0.035 0.000 1.408 149 G CA -0.266 44.431 45.100 -0.673 0.000 0.782 149 G HN 1.142 nan 8.290 nan 0.000 0.482 150 I N -0.049 120.608 120.570 0.144 0.000 2.722 150 I HA 0.697 4.868 4.170 0.000 0.000 0.295 150 I C -1.085 175.122 176.117 0.150 0.000 1.161 150 I CA -0.815 60.647 61.300 0.271 0.000 1.032 150 I CB 2.238 40.430 38.000 0.320 0.000 1.244 150 I HN 0.881 nan 8.210 nan 0.000 0.421 151 E N 4.306 124.586 120.200 0.133 0.000 2.430 151 E HA 0.541 4.891 4.350 0.000 0.000 0.279 151 E C 0.076 176.718 176.600 0.071 0.000 1.003 151 E CA -0.556 55.889 56.400 0.075 0.000 0.801 151 E CB 1.709 31.439 29.700 0.050 0.000 1.313 151 E HN 0.921 nan 8.360 nan 0.000 0.459 152 G N 0.396 109.212 108.800 0.028 0.000 2.155 152 G HA2 -0.275 3.686 3.960 0.000 0.000 0.257 152 G HA3 -0.275 3.686 3.960 0.000 0.000 0.257 152 G C -0.252 174.651 174.900 0.004 0.000 0.983 152 G CA 0.529 45.638 45.100 0.015 0.000 0.676 152 G HN 0.435 nan 8.290 nan 0.000 0.528 153 L N 2.551 123.769 121.223 -0.007 0.000 2.282 153 L HA 0.649 4.989 4.340 0.000 0.000 0.287 153 L C 0.466 177.275 176.870 -0.102 0.000 1.075 153 L CA -0.308 54.510 54.840 -0.036 0.000 0.839 153 L CB 0.590 42.633 42.059 -0.028 0.000 1.219 153 L HN 0.075 nan 8.230 nan 0.000 0.434 154 T N 5.116 119.609 114.554 -0.101 0.000 2.817 154 T HA 0.589 4.939 4.350 0.000 0.000 0.293 154 T C -0.163 174.429 174.700 -0.179 0.000 0.964 154 T CA -0.209 61.807 62.100 -0.139 0.000 1.085 154 T CB 1.004 69.813 68.868 -0.098 0.000 0.921 154 T HN 0.529 nan 8.240 nan 0.000 0.502 155 V N 2.108 121.852 119.914 -0.283 0.000 3.040 155 V HA 0.912 5.032 4.120 0.000 0.000 0.312 155 V C -0.983 174.978 176.094 -0.221 0.000 1.115 155 V CA -1.197 60.901 62.300 -0.336 0.000 0.998 155 V CB 2.057 33.431 31.823 -0.750 0.000 1.042 155 V HN 0.843 nan 8.190 nan 0.000 0.433 156 L N 1.301 122.526 121.223 0.003 0.000 2.513 156 L HA 0.664 5.005 4.340 0.000 0.000 0.261 156 L C -1.099 175.859 176.870 0.147 0.000 0.945 156 L CA -0.522 54.356 54.840 0.064 0.000 0.848 156 L CB 2.228 44.209 42.059 -0.129 0.000 1.334 156 L HN 0.851 nan 8.230 nan 0.000 0.407 157 K N 2.048 122.487 120.400 0.064 0.000 2.307 157 K HA 0.323 4.644 4.320 0.000 0.000 0.263 157 K C 0.594 177.114 176.600 -0.134 0.000 0.973 157 K CA -0.192 56.052 56.287 -0.072 0.000 0.846 157 K CB 1.894 34.254 32.500 -0.235 0.000 1.100 157 K HN 0.721 nan 8.250 nan 0.000 0.438 158 S N 0.547 116.180 115.700 -0.112 0.000 2.522 158 S HA -0.036 4.434 4.470 0.000 0.000 0.227 158 S C 0.907 175.463 174.600 -0.075 0.000 0.986 158 S CA 0.390 58.512 58.200 -0.131 0.000 0.929 158 S CB 0.134 63.291 63.200 -0.071 0.000 0.769 158 S HN 0.645 nan 8.310 nan 0.000 0.529 159 T N -1.255 113.264 114.554 -0.057 0.000 2.661 159 T HA 0.505 4.855 4.350 0.000 0.000 0.305 159 T C -0.021 174.659 174.700 -0.033 0.000 1.441 159 T CA 0.317 62.409 62.100 -0.014 0.000 0.999 159 T CB 0.822 69.710 68.868 0.033 0.000 1.650 159 T HN 1.117 nan 8.240 nan 0.000 0.489 160 G N 0.908 109.721 108.800 0.020 0.000 2.171 160 G HA2 -0.008 3.952 3.960 0.000 0.000 0.238 160 G HA3 -0.008 3.952 3.960 0.000 0.000 0.238 160 G C -0.018 174.751 174.900 -0.218 0.000 1.039 160 G CA 0.758 45.876 45.100 0.031 0.000 0.759 160 G HN 1.213 nan 8.290 nan 0.000 0.501 161 S N -0.785 114.802 115.700 -0.189 0.000 2.575 161 S HA 0.705 5.175 4.470 0.000 0.000 0.278 161 S C -0.522 174.017 174.600 -0.103 0.000 1.139 161 S CA -0.292 57.779 58.200 -0.215 0.000 0.954 161 S CB 1.660 64.769 63.200 -0.151 0.000 1.054 161 S HN 0.421 nan 8.310 nan 0.000 0.483 162 E N 1.836 121.978 120.200 -0.096 0.000 2.410 162 E HA 0.636 4.986 4.350 0.000 0.000 0.269 162 E C -1.867 174.811 176.600 0.131 0.000 0.937 162 E CA -0.832 55.601 56.400 0.054 0.000 0.793 162 E CB 2.104 31.854 29.700 0.083 0.000 1.314 162 E HN 0.424 nan 8.360 nan 0.000 0.447 163 F N 2.273 122.206 119.950 -0.028 0.000 3.240 163 F HA 0.266 4.793 4.527 0.000 0.000 0.370 163 F C -1.715 174.207 175.800 0.203 0.000 1.271 163 F CA -0.218 57.775 58.000 -0.012 0.000 1.224 163 F CB 0.572 39.592 39.000 0.033 0.000 1.624 163 F HN 0.634 nan 8.300 nan 0.000 0.658 164 H N 1.642 120.631 119.070 -0.134 0.000 2.990 164 H HA 0.722 5.278 4.556 0.000 0.000 0.336 164 H C 0.455 175.611 175.328 -0.288 0.000 1.306 164 H CA -1.287 54.626 56.048 -0.224 0.000 1.118 164 H CB 1.436 31.126 29.762 -0.121 0.000 1.856 164 H HN 0.819 nan 8.280 nan 0.000 0.538 165 G N -0.544 108.114 108.800 -0.236 0.000 2.157 165 G HA2 -0.254 3.707 3.960 0.000 0.000 0.248 165 G HA3 -0.254 3.707 3.960 0.000 0.000 0.248 165 G C -0.032 174.742 174.900 -0.210 0.000 0.979 165 G CA 0.182 45.181 45.100 -0.168 0.000 0.650 165 G HN 0.852 nan 8.290 nan 0.000 0.529 166 F N 1.065 120.872 119.950 -0.238 0.000 2.382 166 F HA 0.730 5.257 4.527 0.000 0.000 0.331 166 F C -0.757 174.996 175.800 -0.078 0.000 1.121 166 F CA -2.970 54.926 58.000 -0.174 0.000 1.183 166 F CB -0.373 38.471 39.000 -0.260 0.000 1.207 166 F HN 0.039 nan 8.300 nan 0.000 0.555 167 P HA 0.179 nan 4.420 nan 0.000 0.269 167 P C -1.238 176.143 177.300 0.135 0.000 1.215 167 P CA -0.362 62.786 63.100 0.081 0.000 0.780 167 P CB 0.753 32.510 31.700 0.095 0.000 0.898 168 R N 1.754 122.286 120.500 0.054 0.000 2.451 168 R HA 0.331 4.671 4.340 0.000 0.000 0.307 168 R C -0.114 176.216 176.300 0.049 0.000 0.965 168 R CA -0.674 55.469 56.100 0.072 0.000 0.865 168 R CB 1.289 31.590 30.300 0.001 0.000 1.174 168 R HN 0.562 nan 8.270 nan 0.000 0.455 169 D N 1.448 121.890 120.400 0.070 0.000 2.592 169 D HA 0.079 4.719 4.640 0.000 0.000 0.259 169 D C 0.720 176.992 176.300 -0.047 0.000 1.144 169 D CA -0.946 53.067 54.000 0.022 0.000 1.080 169 D CB 0.679 41.521 40.800 0.069 0.000 1.225 169 D HN 0.347 nan 8.370 nan 0.000 0.619 170 K N -1.013 119.276 120.400 -0.186 0.000 2.360 170 K HA -0.175 4.145 4.320 0.000 0.000 0.201 170 K C 0.555 176.913 176.600 -0.403 0.000 1.046 170 K CA 1.202 57.282 56.287 -0.344 0.000 0.940 170 K CB -0.498 31.689 32.500 -0.522 0.000 0.748 170 K HN 0.346 nan 8.250 nan 0.000 0.465 171 Y N 1.591 121.913 120.300 0.036 0.000 2.485 171 Y HA 0.195 4.746 4.550 0.000 0.000 0.260 171 Y C 0.144 176.075 175.900 0.052 0.000 1.173 171 Y CA -0.292 57.830 58.100 0.037 0.000 1.252 171 Y CB 0.502 38.981 38.460 0.031 0.000 1.123 171 Y HN -0.111 nan 8.280 nan 0.000 0.524 172 T N 0.457 115.104 114.554 0.155 0.000 2.743 172 T HA 0.244 4.594 4.350 0.000 0.000 0.293 172 T C 1.120 175.903 174.700 0.137 0.000 0.945 172 T CA 0.161 62.362 62.100 0.167 0.000 1.030 172 T CB 1.043 70.030 68.868 0.199 0.000 0.912 172 T HN 0.407 nan 8.240 nan 0.000 0.483 173 T N 0.485 115.124 114.554 0.142 0.000 2.986 173 T HA 0.222 4.572 4.350 0.000 0.000 0.264 173 T C 0.507 175.293 174.700 0.144 0.000 0.964 173 T CA -0.479 61.690 62.100 0.115 0.000 0.895 173 T CB -0.078 68.840 68.868 0.083 0.000 1.163 173 T HN 0.313 nan 8.240 nan 0.000 0.517 174 L N 3.512 124.848 121.223 0.188 0.000 2.499 174 L HA 0.327 4.667 4.340 0.000 0.000 0.273 174 L C -0.154 176.914 176.870 0.330 0.000 1.195 174 L CA 0.275 55.249 54.840 0.224 0.000 0.882 174 L CB 0.308 42.459 42.059 0.154 0.000 1.133 174 L HN 0.160 nan 8.230 nan 0.000 0.483 175 Q N 4.098 124.055 119.800 0.261 0.000 2.259 175 Q HA 0.277 4.617 4.340 0.000 0.000 0.249 175 Q C -0.409 175.772 176.000 0.301 0.000 0.914 175 Q CA -0.294 55.643 55.803 0.224 0.000 0.904 175 Q CB 1.041 29.864 28.738 0.143 0.000 1.213 175 Q HN 0.636 nan 8.270 nan 0.000 0.428 176 E N 0.579 120.898 120.200 0.199 0.000 2.404 176 E HA 0.242 4.592 4.350 0.000 0.000 0.261 176 E C -0.279 176.445 176.600 0.208 0.000 1.074 176 E CA 0.200 56.721 56.400 0.203 0.000 0.917 176 E CB 0.801 30.504 29.700 0.004 0.000 0.965 176 E HN 0.386 nan 8.360 nan 0.000 0.433 177 T N -0.594 114.120 114.554 0.266 0.000 2.894 177 T HA 0.245 4.595 4.350 0.000 0.000 0.309 177 T C 0.121 174.986 174.700 0.275 0.000 1.208 177 T CA -0.435 61.803 62.100 0.230 0.000 1.016 177 T CB 1.462 70.465 68.868 0.226 0.000 1.192 177 T HN 0.549 nan 8.240 nan 0.000 0.491 178 T N -0.571 114.108 114.554 0.208 0.000 3.040 178 T HA 0.357 4.707 4.350 0.000 0.000 0.266 178 T C -0.148 174.652 174.700 0.168 0.000 1.005 178 T CA -0.152 62.079 62.100 0.218 0.000 0.906 178 T CB 0.171 69.132 68.868 0.155 0.000 1.082 178 T HN 0.463 nan 8.240 nan 0.000 0.531 179 D N 1.465 121.954 120.400 0.149 0.000 2.478 179 D HA 0.348 4.988 4.640 0.000 0.000 0.240 179 D C -0.573 175.810 176.300 0.138 0.000 1.364 179 D CA -0.470 53.606 54.000 0.128 0.000 0.987 179 D CB 1.571 42.444 40.800 0.123 0.000 1.328 179 D HN 0.629 nan 8.370 nan 0.000 0.584 180 R N 2.157 122.718 120.500 0.101 0.000 2.795 180 R HA 0.639 4.979 4.340 0.000 0.000 0.268 180 R C -0.738 175.559 176.300 -0.005 0.000 1.041 180 R CA -0.920 55.241 56.100 0.103 0.000 0.927 180 R CB 0.968 31.331 30.300 0.104 0.000 1.235 180 R HN 0.135 nan 8.270 nan 0.000 0.463 181 I N 1.298 121.816 120.570 -0.088 0.000 2.532 181 I HA 0.223 4.393 4.170 0.000 0.000 0.292 181 I C -0.681 175.325 176.117 -0.185 0.000 1.014 181 I CA -0.994 60.156 61.300 -0.251 0.000 1.340 181 I CB 1.563 39.229 38.000 -0.558 0.000 1.422 181 I HN 0.417 nan 8.210 nan 0.000 0.528 182 L N 6.840 127.960 121.223 -0.171 0.000 2.377 182 L HA 0.673 5.013 4.340 0.000 0.000 0.270 182 L C -0.591 176.276 176.870 -0.005 0.000 0.991 182 L CA -0.077 54.711 54.840 -0.086 0.000 0.851 182 L CB 1.067 43.071 42.059 -0.091 0.000 1.218 182 L HN 0.619 nan 8.230 nan 0.000 0.420 183 A N 3.067 125.841 122.820 -0.077 0.000 2.371 183 A HA 0.893 5.213 4.320 0.000 0.000 0.311 183 A C -0.483 177.046 177.584 -0.091 0.000 1.068 183 A CA -0.288 51.691 52.037 -0.096 0.000 0.744 183 A CB 1.756 20.611 19.000 -0.241 0.000 1.239 183 A HN 0.626 nan 8.150 nan 0.000 0.435 184 T N 0.137 114.600 114.554 -0.151 0.000 2.762 184 T HA 0.519 4.869 4.350 0.000 0.000 0.301 184 T C -2.081 172.489 174.700 -0.216 0.000 1.299 184 T CA -0.562 61.434 62.100 -0.174 0.000 1.005 184 T CB 1.507 70.291 68.868 -0.140 0.000 1.377 184 T HN 0.537 nan 8.240 nan 0.000 0.504 185 D N 1.965 122.256 120.400 -0.181 0.000 2.381 185 D HA 0.406 5.046 4.640 0.000 0.000 0.235 185 D C -0.283 175.935 176.300 -0.137 0.000 1.068 185 D CA -0.145 53.760 54.000 -0.158 0.000 0.832 185 D CB 1.807 42.525 40.800 -0.136 0.000 1.101 185 D HN 0.320 nan 8.370 nan 0.000 0.515 186 V N 2.400 122.226 119.914 -0.146 0.000 2.415 186 V HA 0.111 4.231 4.120 0.000 0.000 0.267 186 V C 0.491 176.568 176.094 -0.029 0.000 1.042 186 V CA 0.259 62.497 62.300 -0.103 0.000 1.000 186 V CB 0.420 32.168 31.823 -0.125 0.000 1.015 186 V HN 0.411 nan 8.190 nan 0.000 0.478 187 S N 4.344 120.040 115.700 -0.007 0.000 2.640 187 S HA 0.807 5.277 4.470 0.000 0.000 0.320 187 S C -0.031 174.606 174.600 0.061 0.000 1.097 187 S CA -0.360 57.857 58.200 0.028 0.000 1.092 187 S CB 1.444 64.650 63.200 0.011 0.000 0.988 187 S HN 1.001 nan 8.310 nan 0.000 0.470 188 A N 3.933 126.824 122.820 0.118 0.000 2.475 188 A HA 0.888 5.208 4.320 0.000 0.000 0.301 188 A C -0.720 176.989 177.584 0.209 0.000 1.059 188 A CA -0.905 51.247 52.037 0.191 0.000 0.710 188 A CB 1.434 20.590 19.000 0.260 0.000 1.288 188 A HN 0.715 nan 8.150 nan 0.000 0.408 189 R N 0.305 120.939 120.500 0.224 0.000 2.604 189 R HA 0.563 4.903 4.340 0.000 0.000 0.281 189 R C -1.854 174.638 176.300 0.319 0.000 1.020 189 R CA -0.334 55.818 56.100 0.087 0.000 0.899 189 R CB 1.932 32.345 30.300 0.188 0.000 1.205 189 R HN 0.843 nan 8.270 nan 0.000 0.450 190 W N 1.329 122.673 121.300 0.074 0.000 2.915 190 W HA 0.594 5.254 4.660 0.000 0.000 0.337 190 W C -0.876 175.536 176.519 -0.179 0.000 1.102 190 W CA -1.260 56.084 57.345 -0.003 0.000 1.224 190 W CB 0.885 30.267 29.460 -0.130 0.000 1.416 190 W HN 0.283 nan 8.180 nan 0.000 0.503 191 R N 2.696 123.252 120.500 0.093 0.000 2.312 191 R HA 0.387 4.727 4.340 0.000 0.000 0.311 191 R C -1.211 175.057 176.300 -0.054 0.000 1.004 191 R CA -0.659 55.375 56.100 -0.110 0.000 0.902 191 R CB 0.667 30.944 30.300 -0.037 0.000 1.073 191 R HN 0.655 nan 8.270 nan 0.000 0.457 192 Y N 2.344 122.709 120.300 0.108 0.000 2.299 192 Y HA 0.088 4.638 4.550 0.000 0.000 0.326 192 Y C 1.228 177.174 175.900 0.077 0.000 1.164 192 Y CA -0.525 57.660 58.100 0.141 0.000 1.234 192 Y CB 1.216 39.787 38.460 0.185 0.000 1.219 192 Y HN 0.645 nan 8.280 nan 0.000 0.497 193 N N -0.132 118.725 118.700 0.261 0.000 2.276 193 N HA 0.068 4.808 4.740 0.000 0.000 0.212 193 N C -0.211 175.380 175.510 0.136 0.000 1.127 193 N CA 0.130 53.277 53.050 0.162 0.000 0.834 193 N CB 0.629 39.199 38.487 0.138 0.000 1.014 193 N HN 0.547 nan 8.380 nan 0.000 0.491 194 T N -1.106 113.540 114.554 0.153 0.000 2.831 194 T HA 0.098 4.448 4.350 0.000 0.000 0.333 194 T C 0.290 175.045 174.700 0.091 0.000 1.684 194 T CA -0.595 61.561 62.100 0.094 0.000 1.049 194 T CB 1.246 70.142 68.868 0.048 0.000 1.518 194 T HN -0.033 nan 8.240 nan 0.000 0.491 195 V N 0.479 120.439 119.914 0.078 0.000 3.608 195 V HA 0.372 4.492 4.120 0.000 0.000 0.269 195 V C 0.842 176.941 176.094 0.007 0.000 1.245 195 V CA 1.111 63.486 62.300 0.126 0.000 1.138 195 V CB -0.841 31.064 31.823 0.138 0.000 0.841 195 V HN 0.843 nan 8.190 nan 0.000 0.451 196 E N 1.362 121.518 120.200 -0.074 0.000 1.856 196 E HA 0.546 4.896 4.350 0.000 0.000 0.263 196 E C -0.715 175.707 176.600 -0.298 0.000 1.137 196 E CA -0.249 56.063 56.400 -0.147 0.000 1.007 196 E CB 0.770 30.424 29.700 -0.076 0.000 1.117 196 E HN 0.360 nan 8.360 nan 0.000 0.438 197 V N 1.769 121.310 119.914 -0.622 0.000 3.007 197 V HA 0.143 4.263 4.120 0.000 0.000 0.311 197 V C -0.516 175.035 176.094 -0.906 0.000 1.120 197 V CA -1.092 60.722 62.300 -0.810 0.000 0.980 197 V CB 2.175 33.277 31.823 -1.201 0.000 1.033 197 V HN 0.567 nan 8.190 nan 0.000 0.429 198 D N 1.798 121.898 120.400 -0.500 0.000 2.563 198 D HA 0.227 4.867 4.640 0.000 0.000 0.222 198 D C 0.858 177.041 176.300 -0.194 0.000 1.145 198 D CA -0.201 53.639 54.000 -0.267 0.000 1.001 198 D CB 0.132 40.873 40.800 -0.099 0.000 1.049 198 D HN 0.326 nan 8.370 nan 0.000 0.515 199 F N 1.097 121.040 119.950 -0.012 0.000 2.063 199 F HA -0.238 4.290 4.527 0.000 0.000 0.298 199 F C 2.105 178.007 175.800 0.170 0.000 1.105 199 F CA 1.212 59.246 58.000 0.057 0.000 1.215 199 F CB -0.382 38.647 39.000 0.047 0.000 0.972 199 F HN 0.285 nan 8.300 nan 0.000 0.483 200 D N -0.138 120.451 120.400 0.315 0.000 2.144 200 D HA -0.104 4.536 4.640 0.000 0.000 0.200 200 D C 2.346 178.802 176.300 0.260 0.000 0.978 200 D CA 1.419 55.584 54.000 0.274 0.000 0.833 200 D CB -0.645 40.274 40.800 0.197 0.000 0.961 200 D HN 0.273 nan 8.370 nan 0.000 0.470 201 A N 0.673 123.600 122.820 0.178 0.000 1.873 201 A HA -0.110 4.210 4.320 0.000 0.000 0.215 201 A C 2.539 180.215 177.584 0.153 0.000 1.186 201 A CA 1.103 53.224 52.037 0.141 0.000 0.616 201 A CB -0.730 18.323 19.000 0.088 0.000 0.823 201 A HN 0.129 nan 8.150 nan 0.000 0.442 202 V N -1.245 118.756 119.914 0.146 0.000 2.343 202 V HA -0.293 3.827 4.120 0.000 0.000 0.247 202 V C 2.366 178.509 176.094 0.080 0.000 1.051 202 V CA 2.144 64.472 62.300 0.047 0.000 1.036 202 V CB -1.099 30.774 31.823 0.082 0.000 0.654 202 V HN 0.715 nan 8.190 nan 0.000 0.451 203 Y N 1.532 121.965 120.300 0.221 0.000 2.128 203 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 203 Y C 2.399 178.379 175.900 0.133 0.000 1.154 203 Y CA 1.832 60.114 58.100 0.303 0.000 1.149 203 Y CB -0.549 38.146 38.460 0.393 0.000 0.976 203 Y HN 0.147 nan 8.280 nan 0.000 0.505 204 A N -0.997 121.966 122.820 0.239 0.000 1.933 204 A HA -0.211 4.110 4.320 0.000 0.000 0.218 204 A C 2.486 180.049 177.584 -0.036 0.000 1.175 204 A CA 1.986 54.076 52.037 0.089 0.000 0.628 204 A CB -1.371 17.712 19.000 0.140 0.000 0.814 204 A HN 0.534 nan 8.150 nan 0.000 0.444 205 S N -0.738 114.959 115.700 -0.006 0.000 2.345 205 S HA -0.114 4.356 4.470 0.000 0.000 0.220 205 S C 1.933 176.477 174.600 -0.094 0.000 1.031 205 S CA 1.534 59.743 58.200 0.015 0.000 0.996 205 S CB -0.514 62.808 63.200 0.205 0.000 0.882 205 S HN 0.292 nan 8.310 nan 0.000 0.445 206 V N 2.794 122.530 119.914 -0.297 0.000 2.332 206 V HA -0.182 3.938 4.120 0.000 0.000 0.248 206 V C 2.704 178.557 176.094 -0.401 0.000 1.055 206 V CA 2.329 64.324 62.300 -0.507 0.000 1.038 206 V CB -0.865 30.285 31.823 -1.121 0.000 0.651 206 V HN 0.520 nan 8.190 nan 0.000 0.450 207 R N 0.350 120.606 120.500 -0.408 0.000 2.083 207 R HA -0.164 4.176 4.340 0.000 0.000 0.237 207 R C 2.347 178.541 176.300 -0.176 0.000 1.137 207 R CA 2.079 57.992 56.100 -0.311 0.000 0.951 207 R CB -0.860 29.214 30.300 -0.377 0.000 0.851 207 R HN 0.516 nan 8.270 nan 0.000 0.434 208 G N 1.018 109.736 108.800 -0.136 0.000 2.422 208 G HA2 -0.215 3.746 3.960 0.000 0.000 0.218 208 G HA3 -0.215 3.746 3.960 0.000 0.000 0.218 208 G C 1.519 176.381 174.900 -0.063 0.000 1.146 208 G CA 0.718 45.773 45.100 -0.076 0.000 0.769 208 G HN 0.260 nan 8.290 nan 0.000 0.547 209 L N -0.158 121.017 121.223 -0.080 0.000 2.093 209 L HA 0.020 4.360 4.340 0.000 0.000 0.208 209 L C 2.893 179.728 176.870 -0.059 0.000 1.085 209 L CA 0.444 55.245 54.840 -0.065 0.000 0.755 209 L CB -0.364 41.653 42.059 -0.071 0.000 0.904 209 L HN 0.191 nan 8.230 nan 0.000 0.435 210 L N -0.593 120.577 121.223 -0.089 0.000 2.017 210 L HA -0.232 4.108 4.340 0.000 0.000 0.208 210 L C 2.521 179.396 176.870 0.007 0.000 1.073 210 L CA 1.254 56.061 54.840 -0.054 0.000 0.745 210 L CB -0.475 41.532 42.059 -0.087 0.000 0.894 210 L HN 0.246 nan 8.230 nan 0.000 0.432 211 L N -0.143 121.074 121.223 -0.011 0.000 2.046 211 L HA -0.244 4.096 4.340 0.000 0.000 0.208 211 L C 2.738 179.663 176.870 0.092 0.000 1.077 211 L CA 1.396 56.259 54.840 0.038 0.000 0.747 211 L CB -0.518 41.538 42.059 -0.004 0.000 0.896 211 L HN 0.275 nan 8.230 nan 0.000 0.432 212 K N 0.436 120.859 120.400 0.038 0.000 2.026 212 K HA -0.195 4.126 4.320 0.000 0.000 0.208 212 K C 2.146 178.768 176.600 0.037 0.000 1.048 212 K CA 1.424 57.729 56.287 0.030 0.000 0.929 212 K CB -0.099 32.402 32.500 0.002 0.000 0.713 212 K HN 0.256 nan 8.250 nan 0.000 0.439 213 A N 0.751 123.594 122.820 0.038 0.000 1.902 213 A HA -0.155 4.166 4.320 0.000 0.000 0.217 213 A C 1.991 179.609 177.584 0.056 0.000 1.181 213 A CA 1.324 53.381 52.037 0.033 0.000 0.623 213 A CB -0.797 18.216 19.000 0.021 0.000 0.818 213 A HN 0.540 nan 8.150 nan 0.000 0.443 214 F N 1.049 120.978 119.950 -0.035 0.000 2.075 214 F HA -0.076 4.452 4.527 0.000 0.000 0.297 214 F C 2.493 178.273 175.800 -0.033 0.000 1.113 214 F CA 1.421 59.399 58.000 -0.037 0.000 1.218 214 F CB -0.534 38.439 39.000 -0.046 0.000 0.984 214 F HN 0.240 nan 8.300 nan 0.000 0.472 215 A N -0.054 122.759 122.820 -0.011 0.000 1.873 215 A HA -0.163 4.157 4.320 0.000 0.000 0.215 215 A C 2.071 179.580 177.584 -0.124 0.000 1.186 215 A CA 1.773 53.748 52.037 -0.104 0.000 0.616 215 A CB -0.866 18.165 19.000 0.052 0.000 0.823 215 A HN 0.562 nan 8.150 nan 0.000 0.442 216 E N -0.501 119.663 120.200 -0.060 0.000 2.481 216 E HA 0.021 4.371 4.350 0.000 0.000 0.195 216 E C -0.289 176.290 176.600 -0.034 0.000 1.047 216 E CA 0.196 56.573 56.400 -0.038 0.000 0.867 216 E CB 0.068 29.759 29.700 -0.014 0.000 0.858 216 E HN 0.404 nan 8.360 nan 0.000 0.513 217 T N 0.648 115.162 114.554 -0.067 0.000 2.749 217 T HA 0.063 4.414 4.350 0.000 0.000 0.295 217 T C -0.471 174.204 174.700 -0.042 0.000 0.936 217 T CA -0.332 61.746 62.100 -0.037 0.000 1.060 217 T CB 0.531 69.373 68.868 -0.044 0.000 0.904 217 T HN 0.101 nan 8.240 nan 0.000 0.500 218 H N 2.637 121.668 119.070 -0.064 0.000 3.015 218 H HA 0.315 4.872 4.556 0.000 0.000 0.268 218 H C 0.374 175.674 175.328 -0.047 0.000 1.113 218 H CA 0.042 56.056 56.048 -0.056 0.000 1.479 218 H CB 0.126 29.874 29.762 -0.023 0.000 1.493 218 H HN 0.481 nan 8.280 nan 0.000 0.486 219 S N 4.910 120.395 115.700 -0.359 0.000 2.481 219 S HA 0.134 4.604 4.470 0.000 0.000 0.276 219 S C 1.069 175.513 174.600 -0.261 0.000 1.247 219 S CA -0.639 57.407 58.200 -0.257 0.000 1.053 219 S CB 0.094 63.158 63.200 -0.226 0.000 0.925 219 S HN 0.799 nan 8.310 nan 0.000 0.491 220 L N 3.814 124.964 121.223 -0.122 0.000 2.616 220 L HA 0.492 4.832 4.340 0.000 0.000 0.229 220 L C 0.600 177.479 176.870 0.016 0.000 1.110 220 L CA -0.029 54.765 54.840 -0.078 0.000 0.884 220 L CB 0.129 42.166 42.059 -0.036 0.000 1.115 220 L HN 0.737 nan 8.230 nan 0.000 0.481 221 A N -0.711 122.112 122.820 0.005 0.000 2.590 221 A HA 0.277 4.597 4.320 0.000 0.000 0.296 221 A C 0.033 177.596 177.584 -0.035 0.000 1.050 221 A CA -0.595 51.457 52.037 0.025 0.000 0.697 221 A CB 0.657 19.712 19.000 0.091 0.000 1.277 221 A HN -0.032 nan 8.150 nan 0.000 0.411 222 L N 0.446 121.619 121.223 -0.083 0.000 2.131 222 L HA -0.229 4.111 4.340 0.000 0.000 0.210 222 L C 2.461 179.331 176.870 -0.001 0.000 1.092 222 L CA 2.040 56.851 54.840 -0.048 0.000 0.759 222 L CB -0.131 41.882 42.059 -0.076 0.000 0.903 222 L HN 1.044 nan 8.230 nan 0.000 0.435 223 Q N -0.665 119.134 119.800 -0.002 0.000 2.096 223 Q HA -0.303 4.037 4.340 0.000 0.000 0.204 223 Q C 2.073 178.110 176.000 0.062 0.000 0.982 223 Q CA 1.978 57.798 55.803 0.028 0.000 0.850 223 Q CB -0.256 28.491 28.738 0.016 0.000 0.901 223 Q HN 0.500 nan 8.270 nan 0.000 0.422 224 Q N -0.369 119.457 119.800 0.045 0.000 2.046 224 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 224 Q C 1.719 177.776 176.000 0.096 0.000 0.975 224 Q CA 1.756 57.600 55.803 0.068 0.000 0.836 224 Q CB -0.018 28.740 28.738 0.032 0.000 0.896 224 Q HN 0.387 nan 8.270 nan 0.000 0.428 225 T N 1.403 115.987 114.554 0.049 0.000 2.684 225 T HA -0.222 4.129 4.350 0.000 0.000 0.267 225 T C 1.704 176.458 174.700 0.090 0.000 1.036 225 T CA 1.718 63.847 62.100 0.047 0.000 1.148 225 T CB -0.253 68.632 68.868 0.027 0.000 0.863 225 T HN 0.386 nan 8.240 nan 0.000 0.436 226 M N -0.327 119.331 119.600 0.097 0.000 2.117 226 M HA -0.132 4.348 4.480 0.000 0.000 0.262 226 M C 2.140 178.499 176.300 0.098 0.000 1.065 226 M CA 1.644 56.998 55.300 0.090 0.000 1.114 226 M CB -0.265 32.380 32.600 0.075 0.000 1.361 226 M HN 0.298 nan 8.290 nan 0.000 0.408 227 Y N 1.432 121.738 120.300 0.009 0.000 2.181 227 Y HA -0.253 4.297 4.550 0.000 0.000 0.288 227 Y C 2.219 178.123 175.900 0.007 0.000 1.146 227 Y CA 1.994 60.097 58.100 0.006 0.000 1.164 227 Y CB -0.162 38.301 38.460 0.005 0.000 0.982 227 Y HN 0.303 nan 8.280 nan 0.000 0.515 228 E N -0.186 120.062 120.200 0.079 0.000 2.072 228 E HA -0.217 4.134 4.350 0.000 0.000 0.191 228 E C 2.275 178.846 176.600 -0.049 0.000 0.985 228 E CA 1.550 57.952 56.400 0.002 0.000 0.801 228 E CB -0.472 29.258 29.700 0.050 0.000 0.750 228 E HN 0.596 nan 8.360 nan 0.000 0.452 229 M N -0.013 119.578 119.600 -0.014 0.000 2.080 229 M HA -0.108 4.372 4.480 0.000 0.000 0.260 229 M C 2.353 178.609 176.300 -0.075 0.000 1.068 229 M CA 1.909 57.197 55.300 -0.020 0.000 1.109 229 M CB -0.545 32.069 32.600 0.023 0.000 1.342 229 M HN 0.147 nan 8.290 nan 0.000 0.405 230 G N -0.463 108.274 108.800 -0.104 0.000 2.408 230 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 230 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 230 G C 1.577 176.362 174.900 -0.192 0.000 1.150 230 G CA 0.587 45.604 45.100 -0.138 0.000 0.776 230 G HN 0.368 nan 8.290 nan 0.000 0.542 231 R N 0.500 120.826 120.500 -0.289 0.000 2.081 231 R HA -0.008 4.332 4.340 0.000 0.000 0.235 231 R C 2.860 179.074 176.300 -0.144 0.000 1.131 231 R CA 1.461 57.399 56.100 -0.271 0.000 0.960 231 R CB -0.381 29.722 30.300 -0.328 0.000 0.856 231 R HN 0.273 nan 8.270 nan 0.000 0.436 232 A N 0.196 122.948 122.820 -0.114 0.000 1.940 232 A HA -0.132 4.188 4.320 0.000 0.000 0.219 232 A C 2.237 179.778 177.584 -0.072 0.000 1.176 232 A CA 1.744 53.734 52.037 -0.079 0.000 0.631 232 A CB -0.516 18.446 19.000 -0.063 0.000 0.814 232 A HN 0.241 nan 8.150 nan 0.000 0.446 233 V N 0.112 119.976 119.914 -0.083 0.000 2.270 233 V HA -0.246 3.875 4.120 0.000 0.000 0.245 233 V C 2.417 178.508 176.094 -0.006 0.000 1.043 233 V CA 1.991 64.254 62.300 -0.061 0.000 1.014 233 V CB -0.668 31.056 31.823 -0.165 0.000 0.645 233 V HN 0.575 nan 8.190 nan 0.000 0.447 234 I N -0.092 120.455 120.570 -0.039 0.000 2.286 234 I HA -0.226 3.945 4.170 0.000 0.000 0.248 234 I C 2.486 178.595 176.117 -0.013 0.000 1.115 234 I CA 1.557 62.851 61.300 -0.009 0.000 1.392 234 I CB -0.420 37.565 38.000 -0.026 0.000 1.065 234 I HN 0.403 nan 8.210 nan 0.000 0.418 235 E N 0.030 120.204 120.200 -0.043 0.000 2.268 235 E HA -0.132 4.218 4.350 0.000 0.000 0.195 235 E C 1.859 178.414 176.600 -0.075 0.000 0.995 235 E CA 1.302 57.673 56.400 -0.049 0.000 0.836 235 E CB 0.041 29.709 29.700 -0.054 0.000 0.763 235 E HN 0.475 nan 8.360 nan 0.000 0.491 236 T N -0.886 113.603 114.554 -0.108 0.000 3.039 236 T HA 0.024 4.374 4.350 0.000 0.000 0.250 236 T C -0.034 174.413 174.700 -0.422 0.000 1.052 236 T CA 0.455 62.400 62.100 -0.258 0.000 1.125 236 T CB 0.095 68.773 68.868 -0.317 0.000 0.908 236 T HN 0.111 nan 8.240 nan 0.000 0.473 237 H N 0.627 119.675 119.070 -0.037 0.000 2.638 237 H HA 0.312 4.868 4.556 0.000 0.000 0.317 237 H C -2.039 173.304 175.328 0.024 0.000 1.006 237 H CA -1.974 54.070 56.048 -0.006 0.000 1.222 237 H CB 1.698 31.459 29.762 -0.002 0.000 1.419 237 H HN -0.058 nan 8.280 nan 0.000 0.489 238 P HA -0.179 nan 4.420 nan 0.000 0.220 238 P C 1.247 178.622 177.300 0.125 0.000 1.148 238 P CA 0.947 64.098 63.100 0.086 0.000 0.803 238 P CB 0.462 32.191 31.700 0.048 0.000 0.782 239 E N -0.306 119.996 120.200 0.170 0.000 2.478 239 E HA -0.049 4.301 4.350 0.000 0.000 0.198 239 E C 0.461 177.251 176.600 0.317 0.000 1.046 239 E CA 0.472 56.999 56.400 0.211 0.000 0.870 239 E CB -0.455 29.349 29.700 0.174 0.000 0.818 239 E HN 0.317 nan 8.360 nan 0.000 0.527 240 I N 1.919 122.647 120.570 0.263 0.000 2.339 240 I HA 0.114 4.284 4.170 0.000 0.000 0.290 240 I C 0.185 176.392 176.117 0.151 0.000 0.994 240 I CA -0.503 60.926 61.300 0.215 0.000 1.191 240 I CB 1.490 39.574 38.000 0.141 0.000 1.343 240 I HN -0.267 nan 8.210 nan 0.000 0.458 241 D N 3.970 124.459 120.400 0.149 0.000 2.355 241 D HA 0.041 4.681 4.640 0.000 0.000 0.206 241 D C -0.009 176.366 176.300 0.125 0.000 1.010 241 D CA 0.799 54.876 54.000 0.128 0.000 0.875 241 D CB 0.568 41.449 40.800 0.135 0.000 0.966 241 D HN 0.721 nan 8.370 nan 0.000 0.512 242 E N -0.677 119.615 120.200 0.154 0.000 2.401 242 E HA 0.424 4.774 4.350 0.000 0.000 0.280 242 E C -1.335 175.379 176.600 0.189 0.000 1.039 242 E CA -0.857 55.628 56.400 0.142 0.000 0.814 242 E CB 1.672 31.463 29.700 0.151 0.000 1.275 242 E HN -0.055 nan 8.360 nan 0.000 0.448 243 I N 0.730 121.367 120.570 0.111 0.000 2.569 243 I HA 0.454 4.624 4.170 0.000 0.000 0.290 243 I C -1.705 174.423 176.117 0.019 0.000 1.088 243 I CA -0.707 60.684 61.300 0.152 0.000 1.047 243 I CB 1.619 39.697 38.000 0.130 0.000 1.237 243 I HN 0.521 nan 8.210 nan 0.000 0.421 244 K N 8.035 128.429 120.400 -0.010 0.000 2.207 244 K HA 0.711 5.031 4.320 0.000 0.000 0.255 244 K C -1.273 175.318 176.600 -0.014 0.000 0.941 244 K CA -0.747 55.461 56.287 -0.131 0.000 0.825 244 K CB 2.426 34.683 32.500 -0.404 0.000 1.119 244 K HN 0.558 nan 8.250 nan 0.000 0.430 245 M N 0.799 120.385 119.600 -0.022 0.000 2.501 245 M HA 0.256 4.736 4.480 0.000 0.000 0.293 245 M C -0.869 175.429 176.300 -0.005 0.000 1.192 245 M CA -0.745 54.561 55.300 0.010 0.000 0.886 245 M CB 2.542 35.154 32.600 0.021 0.000 1.710 245 M HN 0.443 nan 8.290 nan 0.000 0.457 246 S N 3.355 119.057 115.700 0.003 0.000 2.745 246 S HA 0.662 5.133 4.470 0.000 0.000 0.283 246 S C -1.469 173.129 174.600 -0.003 0.000 1.170 246 S CA -0.645 57.556 58.200 0.002 0.000 1.119 246 S CB 0.371 63.577 63.200 0.009 0.000 1.035 246 S HN 0.654 nan 8.310 nan 0.000 0.483 247 L N 7.092 128.312 121.223 -0.005 0.000 2.298 247 L HA 0.570 4.911 4.340 0.000 0.000 0.284 247 L C -2.210 174.649 176.870 -0.017 0.000 1.013 247 L CA -2.082 52.745 54.840 -0.022 0.000 0.824 247 L CB 2.058 44.107 42.059 -0.016 0.000 1.221 247 L HN 0.443 nan 8.230 nan 0.000 0.418 248 P HA 0.102 nan 4.420 nan 0.000 0.281 248 P C -1.103 176.149 177.300 -0.079 0.000 1.249 248 P CA -0.584 62.512 63.100 -0.007 0.000 0.810 248 P CB 1.404 33.019 31.700 -0.142 0.000 1.008 249 N N 2.341 120.980 118.700 -0.102 0.000 2.589 249 N HA 0.103 4.843 4.740 0.000 0.000 0.232 249 N C -0.636 174.619 175.510 -0.424 0.000 1.015 249 N CA -0.251 52.668 53.050 -0.219 0.000 0.931 249 N CB 0.114 38.477 38.487 -0.205 0.000 1.150 249 N HN 0.201 nan 8.380 nan 0.000 0.512 250 K N 2.983 123.215 120.400 -0.280 0.000 2.228 250 K HA 0.104 4.424 4.320 0.000 0.000 0.284 250 K C -0.342 176.146 176.600 -0.186 0.000 1.088 250 K CA -0.298 55.837 56.287 -0.254 0.000 0.941 250 K CB 0.026 32.450 32.500 -0.127 0.000 1.158 250 K HN 0.501 nan 8.250 nan 0.000 0.438 251 H N 1.777 120.753 119.070 -0.156 0.000 3.004 251 H HA -0.014 4.542 4.556 0.000 0.000 0.316 251 H C -0.441 174.584 175.328 -0.506 0.000 1.014 251 H CA 0.112 55.908 56.048 -0.419 0.000 1.454 251 H CB 0.260 29.566 29.762 -0.760 0.000 1.472 251 H HN 0.418 nan 8.280 nan 0.000 0.571 252 H N 3.268 122.108 119.070 -0.384 0.000 2.725 252 H HA 0.175 4.731 4.556 0.000 0.000 0.283 252 H C -0.849 174.461 175.328 -0.031 0.000 1.110 252 H CA -0.643 55.287 56.048 -0.197 0.000 1.289 252 H CB -0.125 29.489 29.762 -0.246 0.000 1.400 252 H HN 0.457 nan 8.280 nan 0.000 0.493 253 F N 2.464 122.585 119.950 0.285 0.000 2.438 253 F HA 0.088 4.615 4.527 0.000 0.000 0.356 253 F C 0.495 176.494 175.800 0.332 0.000 1.099 253 F CA -0.781 57.399 58.000 0.300 0.000 1.185 253 F CB 0.470 39.617 39.000 0.245 0.000 1.115 253 F HN 0.349 nan 8.300 nan 0.000 0.526 254 L N 5.380 126.834 121.223 0.384 0.000 2.433 254 L HA 0.236 4.576 4.340 0.000 0.000 0.275 254 L C -0.338 176.557 176.870 0.042 0.000 1.128 254 L CA 0.087 54.916 54.840 -0.018 0.000 0.875 254 L CB 0.050 42.091 42.059 -0.029 0.000 1.171 254 L HN 0.345 nan 8.230 nan 0.000 0.463 255 V N 4.494 124.395 119.914 -0.021 0.000 2.655 255 V HA 0.034 4.155 4.120 0.000 0.000 0.300 255 V C 0.217 176.288 176.094 -0.037 0.000 1.044 255 V CA -0.368 61.943 62.300 0.020 0.000 1.095 255 V CB 0.988 32.833 31.823 0.036 0.000 0.952 255 V HN 0.767 nan 8.190 nan 0.000 0.485 256 D N 4.201 124.570 120.400 -0.051 0.000 2.365 256 D HA 0.264 4.904 4.640 0.000 0.000 0.237 256 D C 0.490 176.679 176.300 -0.184 0.000 1.190 256 D CA 0.030 53.969 54.000 -0.101 0.000 0.867 256 D CB 0.732 41.469 40.800 -0.105 0.000 1.050 256 D HN 0.454 nan 8.370 nan 0.000 0.491 257 L N 3.027 124.158 121.223 -0.152 0.000 2.693 257 L HA 0.138 4.478 4.340 0.000 0.000 0.235 257 L C 1.979 178.723 176.870 -0.210 0.000 1.127 257 L CA -0.118 54.614 54.840 -0.179 0.000 0.914 257 L CB 0.043 42.115 42.059 0.021 0.000 1.193 257 L HN 0.419 nan 8.230 nan 0.000 0.502 258 Q N 0.740 120.431 119.800 -0.182 0.000 2.181 258 Q HA -0.174 4.167 4.340 0.000 0.000 0.205 258 Q C -0.563 175.339 176.000 -0.164 0.000 0.980 258 Q CA 1.424 57.152 55.803 -0.124 0.000 0.862 258 Q CB -0.805 27.878 28.738 -0.091 0.000 0.905 258 Q HN 0.425 nan 8.270 nan 0.000 0.429 259 P HA -0.147 nan 4.420 nan 0.000 0.225 259 P C 0.044 177.281 177.300 -0.104 0.000 1.148 259 P CA 1.182 64.099 63.100 -0.306 0.000 0.779 259 P CB -0.009 31.378 31.700 -0.522 0.000 0.780 260 F N -2.662 117.285 119.950 -0.006 0.000 2.639 260 F HA 0.370 4.897 4.527 0.001 0.000 0.302 260 F C 1.582 177.380 175.800 -0.003 0.000 1.097 260 F CA -0.200 57.797 58.000 -0.005 0.000 1.294 260 F CB -0.003 38.994 39.000 -0.006 0.000 1.027 260 F HN -0.075 nan 8.300 nan 0.000 0.550 261 G N 1.188 110.060 108.800 0.119 0.000 2.155 261 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 261 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 261 G C -0.097 174.842 174.900 0.065 0.000 0.983 261 G CA -0.164 44.979 45.100 0.072 0.000 0.676 261 G HN 0.436 nan 8.290 nan 0.000 0.528 262 Q N 0.621 120.467 119.800 0.077 0.000 2.274 262 Q HA 0.519 4.859 4.340 0.000 0.000 0.260 262 Q C -0.316 175.699 176.000 0.024 0.000 0.974 262 Q CA -0.631 55.209 55.803 0.062 0.000 0.876 262 Q CB 1.621 30.419 28.738 0.101 0.000 1.297 262 Q HN 0.507 nan 8.270 nan 0.000 0.446 263 D N 0.534 120.944 120.400 0.017 0.000 2.437 263 D HA 0.193 4.834 4.640 0.000 0.000 0.259 263 D C -0.526 175.770 176.300 -0.006 0.000 1.118 263 D CA -0.657 53.343 54.000 0.000 0.000 1.017 263 D CB 0.745 41.548 40.800 0.004 0.000 1.120 263 D HN 0.335 nan 8.370 nan 0.000 0.541 264 N N 0.024 118.711 118.700 -0.022 0.000 2.675 264 N HA 0.223 4.963 4.740 0.000 0.000 0.254 264 N C -2.708 172.773 175.510 -0.047 0.000 1.224 264 N CA -1.500 51.521 53.050 -0.048 0.000 0.777 264 N CB 1.297 39.731 38.487 -0.089 0.000 1.256 264 N HN 0.168 nan 8.380 nan 0.000 0.531 265 P HA 0.197 nan 4.420 nan 0.000 0.231 265 P C -0.795 176.521 177.300 0.027 0.000 1.756 265 P CA -0.003 63.103 63.100 0.011 0.000 0.990 265 P CB -0.521 31.194 31.700 0.024 0.000 1.973 266 N N 1.031 119.727 118.700 -0.007 0.000 2.740 266 N HA -0.159 4.581 4.740 0.000 0.000 0.248 266 N C 0.482 176.072 175.510 0.134 0.000 1.062 266 N CA 0.919 54.012 53.050 0.072 0.000 0.704 266 N CB -1.295 37.319 38.487 0.212 0.000 0.968 266 N HN 0.547 nan 8.380 nan 0.000 0.547 267 E N -0.787 119.369 120.200 -0.073 0.000 2.354 267 E HA 0.138 4.488 4.350 0.000 0.000 0.203 267 E C 0.056 176.674 176.600 0.030 0.000 0.841 267 E CA 0.311 56.758 56.400 0.078 0.000 1.046 267 E CB 0.759 30.492 29.700 0.055 0.000 1.040 267 E HN 0.059 nan 8.360 nan 0.000 0.504 268 V N 2.550 122.311 119.914 -0.255 0.000 2.347 268 V HA 0.330 4.451 4.120 0.000 0.000 0.280 268 V C -0.908 174.990 176.094 -0.326 0.000 1.021 268 V CA -0.340 61.886 62.300 -0.123 0.000 0.847 268 V CB 0.348 32.149 31.823 -0.036 0.000 0.990 268 V HN 0.042 nan 8.190 nan 0.000 0.444 269 F N 3.293 123.341 119.950 0.163 0.000 2.577 269 F HA 0.518 5.045 4.527 0.000 0.000 0.318 269 F C -0.407 175.538 175.800 0.241 0.000 1.065 269 F CA -1.123 57.002 58.000 0.207 0.000 0.929 269 F CB 1.720 40.849 39.000 0.215 0.000 1.237 269 F HN 0.494 nan 8.300 nan 0.000 0.468 270 Y N 1.563 122.061 120.300 0.329 0.000 2.342 270 Y HA 0.721 5.271 4.550 0.000 0.000 0.338 270 Y C -0.684 175.299 175.900 0.137 0.000 0.965 270 Y CA -1.130 57.100 58.100 0.217 0.000 1.159 270 Y CB 0.947 39.544 38.460 0.228 0.000 1.157 270 Y HN 0.733 nan 8.280 nan 0.000 0.486 271 A N 5.988 128.650 122.820 -0.264 0.000 2.391 271 A HA 0.667 4.988 4.320 0.000 0.000 0.316 271 A C -0.032 177.149 177.584 -0.672 0.000 1.381 271 A CA -0.169 51.466 52.037 -0.670 0.000 0.998 271 A CB -0.672 17.990 19.000 -0.564 0.000 1.147 271 A HN 0.962 nan 8.150 nan 0.000 0.545 272 A N 2.428 124.791 122.820 -0.763 0.000 2.371 272 A HA 0.466 4.787 4.320 0.000 0.000 0.257 272 A C 0.530 178.027 177.584 -0.145 0.000 1.089 272 A CA -0.342 51.421 52.037 -0.456 0.000 0.794 272 A CB 0.238 19.186 19.000 -0.087 0.000 1.029 272 A HN 0.749 nan 8.150 nan 0.000 0.488 273 D N 0.605 121.001 120.400 -0.007 0.000 2.154 273 D HA 0.076 4.717 4.640 0.000 0.000 0.211 273 D C 0.502 176.877 176.300 0.126 0.000 0.977 273 D CA 1.297 55.313 54.000 0.027 0.000 0.869 273 D CB 0.111 40.946 40.800 0.057 0.000 1.022 273 D HN 0.613 nan 8.370 nan 0.000 0.461 274 R N 0.290 120.897 120.500 0.179 0.000 2.740 274 R HA 0.455 4.795 4.340 0.000 0.000 0.273 274 R C -2.206 174.209 176.300 0.191 0.000 0.998 274 R CA -1.275 54.968 56.100 0.239 0.000 0.900 274 R CB 2.133 32.551 30.300 0.196 0.000 1.223 274 R HN 0.059 nan 8.270 nan 0.000 0.466 275 P HA 0.259 nan 4.420 nan 0.000 0.279 275 P C -1.463 175.964 177.300 0.211 0.000 1.282 275 P CA -0.260 62.895 63.100 0.091 0.000 0.788 275 P CB 0.501 32.208 31.700 0.012 0.000 1.139 276 Y N -4.012 116.318 120.300 0.049 0.000 2.571 276 Y HA 0.637 5.188 4.550 0.000 0.000 0.341 276 Y C 0.019 175.878 175.900 -0.070 0.000 1.076 276 Y CA -1.507 56.526 58.100 -0.110 0.000 1.029 276 Y CB 0.475 38.814 38.460 -0.201 0.000 1.308 276 Y HN 0.544 nan 8.280 nan 0.000 0.461 277 G N 1.553 110.333 108.800 -0.033 0.000 2.527 277 G HA2 0.424 4.384 3.960 0.000 0.000 0.248 277 G HA3 0.424 4.384 3.960 0.000 0.000 0.248 277 G C -1.675 173.248 174.900 0.039 0.000 1.231 277 G CA -0.422 44.676 45.100 -0.004 0.000 0.838 277 G HN 0.745 nan 8.290 nan 0.000 0.570 278 L N 2.172 123.397 121.223 0.004 0.000 2.457 278 L HA 0.563 4.904 4.340 0.000 0.000 0.266 278 L C -1.207 175.665 176.870 0.004 0.000 0.979 278 L CA -0.762 54.104 54.840 0.044 0.000 0.857 278 L CB 1.550 43.634 42.059 0.041 0.000 1.213 278 L HN 0.315 nan 8.230 nan 0.000 0.418 279 I N 4.357 124.928 120.570 0.001 0.000 2.339 279 I HA 0.482 4.652 4.170 0.000 0.000 0.290 279 I C -0.205 175.912 176.117 -0.000 0.000 0.994 279 I CA -0.073 61.223 61.300 -0.008 0.000 1.191 279 I CB 1.578 39.568 38.000 -0.018 0.000 1.343 279 I HN 0.561 nan 8.210 nan 0.000 0.458 280 E N 5.145 125.343 120.200 -0.003 0.000 2.317 280 E HA 0.924 5.274 4.350 0.000 0.000 0.270 280 E C -1.212 175.381 176.600 -0.013 0.000 0.885 280 E CA -1.239 55.155 56.400 -0.009 0.000 0.760 280 E CB 2.745 32.436 29.700 -0.016 0.000 1.227 280 E HN 0.596 nan 8.360 nan 0.000 0.434 281 A N 1.196 124.004 122.820 -0.022 0.000 2.597 281 A HA 0.619 4.939 4.320 0.000 0.000 0.292 281 A C -1.224 176.328 177.584 -0.053 0.000 1.057 281 A CA -0.751 51.274 52.037 -0.020 0.000 0.674 281 A CB 1.946 20.964 19.000 0.030 0.000 1.278 281 A HN 0.394 nan 8.150 nan 0.000 0.416 282 T N 1.574 116.091 114.554 -0.063 0.000 2.792 282 T HA 0.612 4.962 4.350 0.000 0.000 0.280 282 T C -0.480 174.202 174.700 -0.030 0.000 0.990 282 T CA 0.011 62.048 62.100 -0.106 0.000 0.960 282 T CB 0.451 69.210 68.868 -0.180 0.000 0.939 282 T HN 0.437 nan 8.240 nan 0.000 0.439 283 I N 3.695 124.247 120.570 -0.030 0.000 2.378 283 I HA 0.380 4.550 4.170 0.000 0.000 0.291 283 I C 0.073 176.183 176.117 -0.012 0.000 0.992 283 I CA -0.730 60.559 61.300 -0.019 0.000 1.154 283 I CB 1.489 39.429 38.000 -0.100 0.000 1.315 283 I HN 0.491 nan 8.210 nan 0.000 0.448 284 Q N 5.052 124.859 119.800 0.013 0.000 2.458 284 Q HA 0.531 4.871 4.340 0.000 0.000 0.282 284 Q C -0.645 175.375 176.000 0.034 0.000 1.106 284 Q CA -1.104 54.719 55.803 0.033 0.000 0.814 284 Q CB 2.577 31.343 28.738 0.047 0.000 1.425 284 Q HN 0.473 nan 8.270 nan 0.000 0.437 285 R N 1.511 122.040 120.500 0.048 0.000 2.347 285 R HA 0.042 4.382 4.340 0.000 0.000 0.304 285 R C -0.340 175.990 176.300 0.050 0.000 1.072 285 R CA -0.073 56.054 56.100 0.045 0.000 0.980 285 R CB 0.640 30.974 30.300 0.057 0.000 0.986 285 R HN 0.670 nan 8.270 nan 0.000 0.448 286 E N 2.990 123.217 120.200 0.045 0.000 2.585 286 E HA -0.040 4.311 4.350 0.000 0.000 0.252 286 E C 0.480 177.108 176.600 0.047 0.000 0.981 286 E CA 1.328 57.756 56.400 0.046 0.000 0.943 286 E CB 0.203 29.929 29.700 0.042 0.000 0.923 286 E HN 0.904 nan 8.360 nan 0.000 0.486 287 G N 3.136 111.965 108.800 0.049 0.000 2.213 287 G HA2 -0.314 3.646 3.960 0.000 0.000 0.226 287 G HA3 -0.314 3.646 3.960 0.000 0.000 0.226 287 G C 0.270 175.207 174.900 0.061 0.000 0.992 287 G CA 0.222 45.352 45.100 0.050 0.000 0.632 287 G HN 0.870 nan 8.290 nan 0.000 0.511 288 S N 0.063 115.805 115.700 0.070 0.000 2.624 288 S HA 0.606 5.076 4.470 0.000 0.000 0.263 288 S C 0.575 175.234 174.600 0.099 0.000 1.287 288 S CA 0.267 58.520 58.200 0.089 0.000 0.990 288 S CB 1.434 64.695 63.200 0.101 0.000 0.950 288 S HN 0.807 nan 8.310 nan 0.000 0.561 289 R N -0.224 120.352 120.500 0.127 0.000 2.698 289 R HA 0.281 4.621 4.340 0.000 0.000 0.266 289 R C 1.098 177.481 176.300 0.138 0.000 1.026 289 R CA 0.602 56.784 56.100 0.138 0.000 1.102 289 R CB -0.012 30.404 30.300 0.193 0.000 0.978 289 R HN 0.836 nan 8.270 nan 0.000 0.436 290 A N 2.730 125.617 122.820 0.113 0.000 1.956 290 A HA 0.107 4.427 4.320 0.000 0.000 0.212 290 A C 0.844 178.495 177.584 0.111 0.000 1.188 290 A CA 1.395 53.488 52.037 0.092 0.000 0.675 290 A CB -0.094 18.943 19.000 0.062 0.000 0.845 290 A HN 0.878 nan 8.150 nan 0.000 0.455 291 D N -0.890 119.592 120.400 0.136 0.000 2.656 291 D HA 0.448 5.088 4.640 0.000 0.000 0.303 291 D C -0.376 176.061 176.300 0.228 0.000 1.199 291 D CA -0.499 53.601 54.000 0.168 0.000 0.797 291 D CB -0.581 40.278 40.800 0.098 0.000 1.170 291 D HN 0.553 nan 8.370 nan 0.000 0.509 292 H N 0.734 119.966 119.070 0.269 0.000 3.001 292 H HA 0.226 4.782 4.556 0.000 0.000 0.334 292 H C -1.449 173.978 175.328 0.165 0.000 1.034 292 H CA -0.399 55.768 56.048 0.198 0.000 1.420 292 H CB 1.672 31.538 29.762 0.175 0.000 1.405 292 H HN 0.136 nan 8.280 nan 0.000 0.593 293 P HA -0.163 nan 4.420 nan 0.000 0.219 293 P C 1.572 178.929 177.300 0.095 0.000 1.146 293 P CA 1.038 64.148 63.100 0.017 0.000 0.808 293 P CB 0.097 31.737 31.700 -0.099 0.000 0.779 294 I N -1.977 118.706 120.570 0.189 0.000 2.567 294 I HA -0.176 3.994 4.170 0.000 0.000 0.257 294 I C 1.066 177.068 176.117 -0.191 0.000 1.184 294 I CA 1.223 62.471 61.300 -0.088 0.000 1.451 294 I CB -0.145 37.668 38.000 -0.313 0.000 1.089 294 I HN -0.002 nan 8.210 nan 0.000 0.441 295 W N -0.113 121.236 121.300 0.081 0.000 3.180 295 W HA 0.028 4.688 4.660 0.000 0.000 0.254 295 W C 2.470 178.999 176.519 0.017 0.000 1.318 295 W CA -0.023 57.342 57.345 0.033 0.000 1.608 295 W CB -0.096 29.388 29.460 0.040 0.000 1.124 295 W HN 0.006 nan 8.180 nan 0.000 0.694 296 S N -0.121 115.690 115.700 0.186 0.000 2.388 296 S HA 0.047 4.517 4.470 0.000 0.000 0.223 296 S C 1.124 175.758 174.600 0.057 0.000 1.034 296 S CA 1.094 59.360 58.200 0.110 0.000 0.963 296 S CB -0.958 62.286 63.200 0.073 0.000 0.827 296 S HN 0.505 nan 8.310 nan 0.000 0.481 297 N N 0.000 118.712 118.700 0.019 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 297 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667