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 1gws_1_A DATA FIRST_RESID 10 DATA SEQUENCE KRADLIEIGA MERFGKLDLP KVAFRHDQHT TAVTGMGKDC AACHKSKDGK DATA SEQUENCE MSLKFMRLDD NSAAELKEIY HANCIGCHTD LAKAGKKTGP QDGECRSCHN DATA SEQUENCE PKPSAASSWK EIGFDKSLHY RHVASKAIKP VGDPQKNCGA CHHVYDEASK DATA SEQUENCE KLVWGKNKED SCRACHGEKP VDKRPALDTA AHTACISCHM DVAKTKAETG DATA SEQUENCE PVNCAGCHAP EAQAKFKVVR EVPRLDRGQP DAALILPVPG KDAPREMKGT DATA SEQUENCE MKPVAFDHKA HEAKANDCRT CHHVRIDTCT ACHTVNGTAD SKFVQLEKAM DATA SEQUENCE HQPDSMRSCV GCHNTRVQQP TCAGCHGFIK PTKSDAQCGV CHVAAPGFDA DATA SEQUENCE KQVEAGALLN LKAEQRSQVA ASMLSARPQP KGTFDLNDIP EKVVIGSIAK DATA SEQUENCE EYQPSEFPHR KIVKTLIAGI GEDKLAATFH IEKGTLCQGC HHNSPASLTP DATA SEQUENCE PKCASCHGKP FDADRGDRPG LKAAYHQQCM GCHDRMKIEK PANTACVDCH DATA SEQUENCE KER 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.627 176.600 0.046 0.000 0.988 10 K CA 0.000 56.309 56.287 0.036 0.000 0.838 10 K CB 0.000 32.517 32.500 0.028 0.000 1.064 11 R N 0.340 120.876 120.500 0.060 0.000 2.803 11 R HA 0.653 4.993 4.340 -0.000 0.000 0.276 11 R C 0.102 176.473 176.300 0.119 0.000 0.978 11 R CA -0.868 55.277 56.100 0.075 0.000 0.939 11 R CB 1.874 32.211 30.300 0.062 0.000 1.179 11 R HN 0.479 nan 8.270 nan 0.000 0.472 12 A N 0.641 123.548 122.820 0.146 0.000 2.508 12 A HA 0.051 4.371 4.320 -0.000 0.000 0.257 12 A C 0.297 178.032 177.584 0.251 0.000 1.226 12 A CA 0.001 52.176 52.037 0.230 0.000 0.947 12 A CB 0.110 19.227 19.000 0.195 0.000 1.079 12 A HN 0.714 nan 8.150 nan 0.000 0.531 13 D N 0.217 120.719 120.400 0.171 0.000 2.599 13 D HA 0.131 4.771 4.640 -0.000 0.000 0.249 13 D C -0.171 176.206 176.300 0.127 0.000 1.313 13 D CA -0.195 53.900 54.000 0.159 0.000 0.815 13 D CB -0.323 40.569 40.800 0.153 0.000 1.077 13 D HN 0.143 nan 8.370 nan 0.000 0.492 14 L N 0.772 122.052 121.223 0.094 0.000 2.349 14 L HA 0.526 4.865 4.340 -0.000 0.000 0.275 14 L C 0.411 177.314 176.870 0.054 0.000 1.115 14 L CA -0.489 54.394 54.840 0.071 0.000 0.820 14 L CB 0.434 42.517 42.059 0.041 0.000 1.135 14 L HN -0.061 nan 8.230 nan 0.000 0.445 15 I N 1.629 122.262 120.570 0.105 0.000 2.545 15 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 15 I C -0.015 176.134 176.117 0.055 0.000 1.040 15 I CA -0.452 60.894 61.300 0.076 0.000 1.068 15 I CB 2.845 40.941 38.000 0.159 0.000 1.251 15 I HN 0.653 nan 8.210 nan 0.000 0.424 16 E N 6.603 126.801 120.200 -0.004 0.000 2.046 16 E HA 0.394 4.744 4.350 -0.000 0.000 0.279 16 E C -0.819 175.750 176.600 -0.051 0.000 0.989 16 E CA -0.529 55.858 56.400 -0.022 0.000 0.798 16 E CB 0.743 30.423 29.700 -0.034 0.000 1.086 16 E HN 0.426 nan 8.360 nan 0.000 0.399 17 I N 4.098 124.611 120.570 -0.095 0.000 2.421 17 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 17 I C 1.042 177.060 176.117 -0.166 0.000 1.089 17 I CA 0.245 61.441 61.300 -0.173 0.000 1.354 17 I CB 0.853 38.645 38.000 -0.348 0.000 1.413 17 I HN 0.700 nan 8.210 nan 0.000 0.513 18 G N 4.027 112.767 108.800 -0.100 0.000 4.658 18 G HA2 0.313 4.273 3.960 -0.000 0.000 0.279 18 G HA3 0.313 4.273 3.960 -0.000 0.000 0.279 18 G C 1.070 175.964 174.900 -0.009 0.000 0.997 18 G CA 0.413 45.476 45.100 -0.061 0.000 0.765 18 G HN 0.715 nan 8.290 nan 0.000 0.442 19 A N 0.797 123.633 122.820 0.026 0.000 2.042 19 A HA -0.133 4.187 4.320 -0.000 0.000 0.222 19 A C 2.283 179.957 177.584 0.149 0.000 1.167 19 A CA 1.702 53.800 52.037 0.102 0.000 0.649 19 A CB -0.376 18.747 19.000 0.206 0.000 0.809 19 A HN 0.459 nan 8.150 nan 0.000 0.457 20 M N -1.511 118.183 119.600 0.155 0.000 2.296 20 M HA -0.126 4.354 4.480 -0.000 0.000 0.265 20 M C 1.981 178.407 176.300 0.210 0.000 1.064 20 M CA 1.597 57.047 55.300 0.250 0.000 1.109 20 M CB -0.574 32.114 32.600 0.147 0.000 1.396 20 M HN 0.610 nan 8.290 nan 0.000 0.430 21 E N 1.124 121.375 120.200 0.085 0.000 2.171 21 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 21 E C 1.979 178.585 176.600 0.010 0.000 0.997 21 E CA 1.291 57.717 56.400 0.042 0.000 0.810 21 E CB 0.066 29.770 29.700 0.007 0.000 0.738 21 E HN 0.358 nan 8.360 nan 0.000 0.467 22 R N -0.895 119.567 120.500 -0.063 0.000 2.133 22 R HA -0.182 4.158 4.340 -0.000 0.000 0.247 22 R C 1.450 177.570 176.300 -0.300 0.000 1.151 22 R CA 1.793 57.740 56.100 -0.255 0.000 0.971 22 R CB -0.232 29.776 30.300 -0.487 0.000 0.866 22 R HN 0.245 nan 8.270 nan 0.000 0.447 23 F N -0.717 119.235 119.950 0.004 0.000 2.732 23 F HA 0.306 4.833 4.527 -0.000 0.000 0.303 23 F C 0.998 176.798 175.800 -0.000 0.000 1.110 23 F CA 0.318 58.320 58.000 0.003 0.000 1.355 23 F CB 0.990 39.993 39.000 0.005 0.000 1.081 23 F HN 0.114 nan 8.300 nan 0.000 0.565 24 G N 0.530 109.404 108.800 0.124 0.000 2.339 24 G HA2 0.051 4.011 3.960 -0.000 0.000 0.381 24 G HA3 0.051 4.011 3.960 -0.000 0.000 0.381 24 G C -1.286 173.648 174.900 0.057 0.000 1.400 24 G CA -1.462 43.686 45.100 0.080 0.000 1.002 24 G HN 0.180 nan 8.290 nan 0.000 0.633 25 K N 0.454 120.875 120.400 0.034 0.000 2.484 25 K HA 0.426 4.746 4.320 -0.000 0.000 0.280 25 K C 0.447 177.060 176.600 0.022 0.000 1.013 25 K CA -0.322 55.978 56.287 0.021 0.000 1.029 25 K CB 0.771 33.279 32.500 0.013 0.000 0.902 25 K HN 0.431 nan 8.250 nan 0.000 0.481 26 L N 3.454 124.687 121.223 0.016 0.000 2.453 26 L HA -0.039 4.301 4.340 -0.000 0.000 0.272 26 L C 0.905 177.770 176.870 -0.008 0.000 1.182 26 L CA -0.277 54.569 54.840 0.009 0.000 0.858 26 L CB 0.436 42.501 42.059 0.010 0.000 1.120 26 L HN 0.789 nan 8.230 nan 0.000 0.474 27 D N 1.855 122.241 120.400 -0.023 0.000 2.117 27 D HA 0.009 4.649 4.640 -0.000 0.000 0.198 27 D C 0.358 176.621 176.300 -0.062 0.000 0.982 27 D CA 1.416 55.392 54.000 -0.041 0.000 0.828 27 D CB 0.188 40.956 40.800 -0.054 0.000 0.967 27 D HN 0.143 nan 8.370 nan 0.000 0.464 28 L N -0.378 120.788 121.223 -0.095 0.000 2.298 28 L HA 0.413 4.753 4.340 -0.000 0.000 0.268 28 L C -2.088 174.777 176.870 -0.009 0.000 1.010 28 L CA -2.035 52.734 54.840 -0.118 0.000 0.812 28 L CB 0.525 42.344 42.059 -0.401 0.000 1.331 28 L HN -0.270 nan 8.230 nan 0.000 0.450 29 P HA 0.078 nan 4.420 nan 0.000 0.269 29 P C -0.886 176.492 177.300 0.129 0.000 1.217 29 P CA -0.216 62.930 63.100 0.077 0.000 0.783 29 P CB 0.327 32.076 31.700 0.081 0.000 0.898 30 K N 0.093 120.527 120.400 0.056 0.000 2.276 30 K HA 0.249 4.569 4.320 -0.000 0.000 0.259 30 K C -0.583 176.009 176.600 -0.012 0.000 1.001 30 K CA -0.449 55.847 56.287 0.015 0.000 0.927 30 K CB 0.314 32.806 32.500 -0.013 0.000 0.969 30 K HN 0.130 nan 8.250 nan 0.000 0.490 31 V N 2.416 122.273 119.914 -0.094 0.000 2.311 31 V HA 0.206 4.326 4.120 -0.000 0.000 0.275 31 V C 0.139 176.203 176.094 -0.051 0.000 1.022 31 V CA -0.913 61.311 62.300 -0.127 0.000 0.830 31 V CB 0.744 32.402 31.823 -0.276 0.000 1.012 31 V HN 0.860 nan 8.190 nan 0.000 0.452 32 A N 5.327 128.148 122.820 0.001 0.000 2.498 32 A HA 0.573 4.893 4.320 -0.000 0.000 0.239 32 A C -0.761 176.905 177.584 0.137 0.000 1.068 32 A CA 0.312 52.381 52.037 0.052 0.000 0.766 32 A CB 0.017 19.040 19.000 0.040 0.000 1.003 32 A HN 0.873 nan 8.150 nan 0.000 0.497 33 F N 1.531 121.470 119.950 -0.019 0.000 2.588 33 F HA 0.549 5.076 4.527 -0.000 0.000 0.314 33 F C -0.131 175.717 175.800 0.080 0.000 1.134 33 F CA -0.690 57.311 58.000 0.002 0.000 0.961 33 F CB 1.657 40.602 39.000 -0.092 0.000 1.239 33 F HN 0.601 nan 8.300 nan 0.000 0.448 34 R N 5.324 125.635 120.500 -0.315 0.000 2.246 34 R HA 0.187 4.527 4.340 -0.000 0.000 0.332 34 R C 0.797 176.917 176.300 -0.299 0.000 0.974 34 R CA -0.632 55.368 56.100 -0.168 0.000 0.837 34 R CB 0.808 31.053 30.300 -0.092 0.000 1.145 34 R HN 0.755 nan 8.270 nan 0.000 0.467 35 H N 2.387 121.357 119.070 -0.166 0.000 2.395 35 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 35 H C 0.340 175.689 175.328 0.036 0.000 1.070 35 H CA 1.666 57.698 56.048 -0.026 0.000 1.356 35 H CB 0.681 30.559 29.762 0.195 0.000 1.401 35 H HN 0.554 nan 8.280 nan 0.000 0.524 36 D N 0.127 120.634 120.400 0.178 0.000 2.194 36 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 36 D C 2.217 178.527 176.300 0.017 0.000 0.964 36 D CA 0.495 54.573 54.000 0.130 0.000 0.846 36 D CB -0.212 40.664 40.800 0.127 0.000 0.962 36 D HN 0.502 nan 8.370 nan 0.000 0.490 37 Q N -0.227 119.543 119.800 -0.051 0.000 2.167 37 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 37 Q C 1.386 177.257 176.000 -0.216 0.000 0.970 37 Q CA 1.279 56.999 55.803 -0.138 0.000 0.855 37 Q CB 0.045 28.666 28.738 -0.195 0.000 0.911 37 Q HN 0.399 nan 8.270 nan 0.000 0.438 38 H N -1.433 117.503 119.070 -0.223 0.000 2.448 38 H HA 0.025 4.581 4.556 -0.000 0.000 0.292 38 H C 1.821 177.100 175.328 -0.083 0.000 1.035 38 H CA 1.665 57.603 56.048 -0.183 0.000 1.349 38 H CB 0.323 29.900 29.762 -0.307 0.000 1.425 38 H HN 0.117 nan 8.280 nan 0.000 0.539 39 T N -1.264 113.301 114.554 0.019 0.000 2.978 39 T HA -0.082 4.268 4.350 -0.000 0.000 0.262 39 T C 2.002 176.727 174.700 0.042 0.000 1.063 39 T CA 1.370 63.499 62.100 0.050 0.000 1.140 39 T CB -0.172 68.748 68.868 0.088 0.000 0.886 39 T HN 0.352 nan 8.240 nan 0.000 0.470 40 T N 1.524 116.087 114.554 0.016 0.000 2.708 40 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 40 T C 2.202 176.900 174.700 -0.004 0.000 1.037 40 T CA 1.250 63.355 62.100 0.007 0.000 1.146 40 T CB -0.423 68.438 68.868 -0.012 0.000 0.865 40 T HN 0.404 nan 8.240 nan 0.000 0.435 41 A N 1.054 123.855 122.820 -0.032 0.000 1.898 41 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 41 A C 2.596 180.184 177.584 0.007 0.000 1.181 41 A CA 1.722 53.738 52.037 -0.034 0.000 0.620 41 A CB -0.970 17.977 19.000 -0.089 0.000 0.819 41 A HN 0.468 nan 8.150 nan 0.000 0.442 42 V N -2.071 117.865 119.914 0.037 0.000 2.667 42 V HA -0.111 4.009 4.120 -0.000 0.000 0.252 42 V C 2.068 178.192 176.094 0.049 0.000 1.065 42 V CA 2.847 65.182 62.300 0.059 0.000 1.083 42 V CB -1.218 30.662 31.823 0.096 0.000 0.692 42 V HN 0.431 nan 8.190 nan 0.000 0.468 43 T N 1.318 115.899 114.554 0.045 0.000 2.708 43 T HA -0.033 4.317 4.350 -0.000 0.000 0.266 43 T C 1.724 176.441 174.700 0.029 0.000 1.037 43 T CA 1.860 63.984 62.100 0.041 0.000 1.146 43 T CB -0.856 68.037 68.868 0.041 0.000 0.865 43 T HN 0.718 nan 8.240 nan 0.000 0.435 44 G N 0.410 109.222 108.800 0.021 0.000 2.625 44 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 44 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 44 G C 1.248 176.157 174.900 0.015 0.000 1.132 44 G CA 0.253 45.361 45.100 0.013 0.000 0.782 44 G HN 0.445 nan 8.290 nan 0.000 0.538 45 M N -0.142 119.471 119.600 0.022 0.000 2.428 45 M HA 0.274 4.754 4.480 -0.000 0.000 0.239 45 M C 1.646 177.961 176.300 0.025 0.000 1.121 45 M CA 0.646 55.960 55.300 0.023 0.000 1.019 45 M CB 0.810 33.429 32.600 0.032 0.000 1.485 45 M HN 0.260 nan 8.290 nan 0.000 0.484 46 G N 1.393 110.209 108.800 0.025 0.000 2.132 46 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.234 46 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.234 46 G C -0.064 174.854 174.900 0.030 0.000 0.989 46 G CA -0.003 45.112 45.100 0.025 0.000 0.676 46 G HN 0.410 nan 8.290 nan 0.000 0.522 47 K N 0.009 120.431 120.400 0.038 0.000 2.306 47 K HA 0.649 4.969 4.320 -0.000 0.000 0.236 47 K C -0.175 176.458 176.600 0.054 0.000 1.013 47 K CA -0.394 55.919 56.287 0.044 0.000 0.857 47 K CB 1.333 33.862 32.500 0.049 0.000 1.214 47 K HN 0.236 nan 8.250 nan 0.000 0.449 48 D N -1.686 118.751 120.400 0.061 0.000 2.808 48 D HA 0.150 4.790 4.640 -0.000 0.000 0.249 48 D C 0.915 177.277 176.300 0.104 0.000 1.151 48 D CA -0.510 53.536 54.000 0.076 0.000 1.089 48 D CB -0.430 40.409 40.800 0.065 0.000 1.295 48 D HN 0.431 nan 8.370 nan 0.000 0.631 49 C N 0.198 119.576 119.300 0.131 0.000 2.403 49 C HA 0.068 4.528 4.460 -0.000 0.000 0.277 49 C C 2.777 177.881 174.990 0.189 0.000 1.248 49 C CA 1.466 60.609 59.018 0.209 0.000 1.762 49 C CB -1.641 26.216 27.740 0.195 0.000 2.014 49 C HN 0.721 nan 8.230 nan 0.000 0.486 50 A N 0.523 123.410 122.820 0.110 0.000 2.186 50 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 50 A C 2.285 179.882 177.584 0.022 0.000 1.159 50 A CA 1.735 53.810 52.037 0.063 0.000 0.680 50 A CB -0.579 18.444 19.000 0.038 0.000 0.787 50 A HN 0.629 nan 8.150 nan 0.000 0.467 51 A N -1.485 121.358 122.820 0.038 0.000 1.972 51 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 51 A C 1.913 179.463 177.584 -0.057 0.000 1.169 51 A CA 1.793 53.836 52.037 0.010 0.000 0.635 51 A CB -0.686 18.346 19.000 0.053 0.000 0.810 51 A HN 0.716 nan 8.150 nan 0.000 0.446 52 C N -2.011 117.241 119.300 -0.079 0.000 3.580 52 C HA 0.350 4.810 4.460 -0.000 0.000 0.337 52 C C 0.393 175.099 174.990 -0.473 0.000 1.412 52 C CA -0.821 58.009 59.018 -0.313 0.000 1.797 52 C CB -0.836 26.869 27.740 -0.057 0.000 2.470 52 C HN 0.528 nan 8.230 nan 0.000 0.691 53 H N 1.654 120.699 119.070 -0.042 0.000 2.469 53 H HA 0.407 4.963 4.556 -0.000 0.000 0.342 53 H C -0.522 174.769 175.328 -0.061 0.000 1.115 53 H CA 0.010 56.035 56.048 -0.039 0.000 1.204 53 H CB 1.251 31.035 29.762 0.038 0.000 1.492 53 H HN 0.317 nan 8.280 nan 0.000 0.499 54 K N 1.209 121.630 120.400 0.034 0.000 2.090 54 K HA 0.469 4.789 4.320 -0.000 0.000 0.249 54 K C -0.037 176.578 176.600 0.026 0.000 0.995 54 K CA -0.574 55.713 56.287 0.001 0.000 0.914 54 K CB 1.193 33.666 32.500 -0.045 0.000 1.057 54 K HN 0.393 nan 8.250 nan 0.000 0.462 55 S N 0.533 116.239 115.700 0.010 0.000 2.638 55 S HA 0.519 4.989 4.470 -0.000 0.000 0.302 55 S C -1.054 173.546 174.600 -0.000 0.000 1.096 55 S CA -0.902 57.303 58.200 0.009 0.000 0.953 55 S CB 1.453 64.659 63.200 0.010 0.000 1.107 55 S HN 0.373 nan 8.310 nan 0.000 0.503 56 K N 1.185 121.585 120.400 -0.000 0.000 2.575 56 K HA 0.203 4.523 4.320 -0.000 0.000 0.255 56 K C -1.736 174.863 176.600 -0.002 0.000 0.953 56 K CA -0.425 55.861 56.287 -0.003 0.000 0.840 56 K CB 1.603 34.100 32.500 -0.005 0.000 1.303 56 K HN 0.693 nan 8.250 nan 0.000 0.438 57 D N 1.131 121.530 120.400 -0.001 0.000 3.068 57 D HA -0.165 4.475 4.640 -0.000 0.000 0.218 57 D C 0.645 176.945 176.300 0.000 0.000 1.145 57 D CA 1.922 55.922 54.000 -0.000 0.000 0.896 57 D CB -1.100 39.700 40.800 -0.001 0.000 1.105 57 D HN 1.093 nan 8.370 nan 0.000 0.423 58 G N 0.325 109.125 108.800 0.000 0.000 2.141 58 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.242 58 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.242 58 G C 0.167 175.066 174.900 -0.001 0.000 0.982 58 G CA 0.648 45.749 45.100 0.001 0.000 0.662 58 G HN 0.614 nan 8.290 nan 0.000 0.527 59 K N 0.433 120.831 120.400 -0.003 0.000 2.394 59 K HA 0.645 4.965 4.320 -0.000 0.000 0.260 59 K C 0.564 177.161 176.600 -0.005 0.000 0.967 59 K CA -1.092 55.191 56.287 -0.007 0.000 0.855 59 K CB 0.654 33.148 32.500 -0.010 0.000 1.101 59 K HN 0.170 nan 8.250 nan 0.000 0.433 60 M N 3.147 122.741 119.600 -0.009 0.000 2.252 60 M HA -0.001 4.479 4.480 -0.000 0.000 0.348 60 M C -0.009 176.282 176.300 -0.015 0.000 1.334 60 M CA 0.514 55.809 55.300 -0.009 0.000 1.071 60 M CB 0.875 33.456 32.600 -0.032 0.000 1.763 60 M HN 0.672 nan 8.290 nan 0.000 0.452 61 S N 3.628 119.337 115.700 0.015 0.000 2.565 61 S HA 0.276 4.746 4.470 -0.000 0.000 0.276 61 S C 0.824 175.443 174.600 0.033 0.000 1.326 61 S CA -0.661 57.558 58.200 0.032 0.000 1.045 61 S CB 0.520 63.753 63.200 0.056 0.000 0.918 61 S HN 0.796 nan 8.310 nan 0.000 0.505 62 L N 3.154 124.395 121.223 0.031 0.000 2.591 62 L HA 0.209 4.549 4.340 -0.000 0.000 0.228 62 L C 0.946 177.954 176.870 0.230 0.000 1.133 62 L CA 0.400 55.254 54.840 0.024 0.000 0.880 62 L CB -0.294 41.786 42.059 0.036 0.000 1.033 62 L HN 0.526 nan 8.230 nan 0.000 0.450 63 K N 0.053 120.602 120.400 0.248 0.000 2.106 63 K HA 0.260 4.580 4.320 -0.000 0.000 0.246 63 K C -0.800 175.962 176.600 0.270 0.000 0.987 63 K CA -0.834 55.587 56.287 0.223 0.000 0.904 63 K CB 1.524 34.091 32.500 0.112 0.000 1.071 63 K HN -0.250 nan 8.250 nan 0.000 0.453 64 F N 3.412 123.330 119.950 -0.053 0.000 2.421 64 F HA 0.108 4.636 4.527 0.000 0.000 0.358 64 F C 0.182 175.830 175.800 -0.254 0.000 1.115 64 F CA -0.124 57.733 58.000 -0.238 0.000 1.160 64 F CB 0.279 39.109 39.000 -0.284 0.000 1.123 64 F HN 0.487 nan 8.300 nan 0.000 0.508 65 M N 5.542 124.756 119.600 -0.643 0.000 2.393 65 M HA -0.277 4.203 4.480 -0.000 0.000 0.201 65 M C -0.454 175.648 176.300 -0.330 0.000 0.403 65 M CA 1.153 56.083 55.300 -0.617 0.000 0.471 65 M CB -2.103 29.899 32.600 -0.996 0.000 1.669 65 M HN 0.790 nan 8.290 nan 0.000 0.864 66 R N -2.719 117.666 120.500 -0.191 0.000 2.728 66 R HA 0.533 4.873 4.340 -0.000 0.000 0.274 66 R C -0.413 175.855 176.300 -0.053 0.000 1.032 66 R CA -1.134 54.897 56.100 -0.116 0.000 0.866 66 R CB 0.574 30.805 30.300 -0.114 0.000 1.263 66 R HN -0.036 nan 8.270 nan 0.000 0.475 67 L N 0.090 121.292 121.223 -0.035 0.000 2.408 67 L HA 0.343 4.683 4.340 -0.000 0.000 0.215 67 L C -0.140 176.731 176.870 0.002 0.000 1.081 67 L CA 1.263 56.097 54.840 -0.011 0.000 0.840 67 L CB -0.755 41.297 42.059 -0.012 0.000 1.002 67 L HN 0.654 nan 8.230 nan 0.000 0.468 68 D N -0.870 119.530 120.400 -0.001 0.000 2.645 68 D HA 0.192 4.832 4.640 -0.000 0.000 0.228 68 D C -0.983 175.340 176.300 0.038 0.000 1.148 68 D CA -0.471 53.541 54.000 0.021 0.000 0.860 68 D CB 2.185 42.997 40.800 0.021 0.000 1.548 68 D HN -0.173 nan 8.370 nan 0.000 0.460 69 D N 1.215 121.665 120.400 0.082 0.000 2.483 69 D HA 0.136 4.776 4.640 -0.000 0.000 0.220 69 D C 0.921 177.352 176.300 0.219 0.000 1.173 69 D CA -0.172 53.927 54.000 0.165 0.000 0.964 69 D CB 0.318 41.240 40.800 0.204 0.000 1.046 69 D HN 0.148 nan 8.370 nan 0.000 0.517 70 N N 0.345 119.114 118.700 0.114 0.000 2.290 70 N HA -0.042 4.698 4.740 -0.000 0.000 0.179 70 N C 0.427 175.960 175.510 0.038 0.000 1.016 70 N CA 0.532 53.628 53.050 0.076 0.000 0.871 70 N CB 0.342 38.833 38.487 0.006 0.000 0.987 70 N HN 0.427 nan 8.380 nan 0.000 0.431 71 S N -2.093 113.510 115.700 -0.162 0.000 2.588 71 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 71 S C 0.507 174.519 174.600 -0.980 0.000 1.157 71 S CA -0.252 57.609 58.200 -0.565 0.000 0.824 71 S CB 1.362 64.387 63.200 -0.292 0.000 1.126 71 S HN 0.065 nan 8.310 nan 0.000 0.464 72 A N 1.430 123.453 122.820 -1.328 0.000 1.877 72 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 72 A C 2.353 179.734 177.584 -0.338 0.000 1.186 72 A CA 2.222 53.786 52.037 -0.787 0.000 0.620 72 A CB -1.689 17.020 19.000 -0.484 0.000 0.822 72 A HN 1.701 nan 8.150 nan 0.000 0.443 73 A N -0.578 122.074 122.820 -0.280 0.000 1.933 73 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 73 A C 2.052 179.560 177.584 -0.126 0.000 1.175 73 A CA 1.867 53.809 52.037 -0.158 0.000 0.628 73 A CB -0.521 18.404 19.000 -0.126 0.000 0.814 73 A HN 0.690 nan 8.150 nan 0.000 0.444 74 E N -0.154 119.957 120.200 -0.148 0.000 2.047 74 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 74 E C 1.972 178.515 176.600 -0.095 0.000 0.987 74 E CA 1.028 57.364 56.400 -0.108 0.000 0.799 74 E CB -0.198 29.441 29.700 -0.101 0.000 0.752 74 E HN 0.629 nan 8.360 nan 0.000 0.449 75 L N 1.025 122.196 121.223 -0.087 0.000 2.017 75 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 75 L C 2.890 179.795 176.870 0.058 0.000 1.073 75 L CA 1.194 56.022 54.840 -0.021 0.000 0.745 75 L CB -0.628 41.510 42.059 0.132 0.000 0.894 75 L HN 0.100 nan 8.230 nan 0.000 0.432 76 K N 0.585 120.993 120.400 0.014 0.000 2.103 76 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 76 K C 1.995 178.547 176.600 -0.081 0.000 1.048 76 K CA 1.930 58.185 56.287 -0.052 0.000 0.930 76 K CB 0.069 32.502 32.500 -0.112 0.000 0.716 76 K HN 0.212 nan 8.250 nan 0.000 0.444 77 E N 0.630 120.807 120.200 -0.039 0.000 2.158 77 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 77 E C 1.973 178.578 176.600 0.009 0.000 0.982 77 E CA 0.750 57.148 56.400 -0.002 0.000 0.823 77 E CB -0.122 29.570 29.700 -0.014 0.000 0.766 77 E HN 0.330 nan 8.360 nan 0.000 0.468 78 I N -0.195 120.344 120.570 -0.051 0.000 2.179 78 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 78 I C 1.746 177.863 176.117 -0.000 0.000 1.088 78 I CA 1.363 62.599 61.300 -0.107 0.000 1.357 78 I CB -0.293 37.561 38.000 -0.244 0.000 1.051 78 I HN 0.199 nan 8.210 nan 0.000 0.409 79 Y N -0.243 120.104 120.300 0.078 0.000 2.133 79 Y HA -0.266 4.285 4.550 0.000 0.000 0.287 79 Y C 2.669 178.638 175.900 0.116 0.000 1.134 79 Y CA 1.802 59.952 58.100 0.084 0.000 1.133 79 Y CB -0.648 37.757 38.460 -0.092 0.000 0.987 79 Y HN 0.190 nan 8.280 nan 0.000 0.502 80 H N -1.139 118.044 119.070 0.189 0.000 2.321 80 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 80 H C 2.320 177.686 175.328 0.064 0.000 1.087 80 H CA 0.537 56.642 56.048 0.095 0.000 1.319 80 H CB -0.077 29.734 29.762 0.082 0.000 1.379 80 H HN 0.400 nan 8.280 nan 0.000 0.501 81 A N 1.118 124.048 122.820 0.183 0.000 1.902 81 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 81 A C 2.051 179.685 177.584 0.083 0.000 1.181 81 A CA 1.666 53.762 52.037 0.097 0.000 0.623 81 A CB -0.177 18.854 19.000 0.052 0.000 0.818 81 A HN 0.449 nan 8.150 nan 0.000 0.443 82 N N -0.681 118.093 118.700 0.123 0.000 2.402 82 N HA -0.053 4.686 4.740 -0.000 0.000 0.174 82 N C 1.728 177.357 175.510 0.198 0.000 1.027 82 N CA 1.228 54.359 53.050 0.134 0.000 0.891 82 N CB -0.324 38.185 38.487 0.037 0.000 1.016 82 N HN 0.491 nan 8.380 nan 0.000 0.439 83 C N 1.344 120.755 119.300 0.185 0.000 2.462 83 C HA 0.072 4.532 4.460 -0.000 0.000 0.278 83 C C 2.830 177.665 174.990 -0.258 0.000 1.253 83 C CA 0.150 59.127 59.018 -0.068 0.000 1.713 83 C CB -0.973 26.674 27.740 -0.154 0.000 2.049 83 C HN 0.347 nan 8.230 nan 0.000 0.477 84 I N 1.477 121.979 120.570 -0.114 0.000 2.202 84 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 84 I C 2.813 178.919 176.117 -0.018 0.000 1.091 84 I CA 1.713 62.951 61.300 -0.103 0.000 1.368 84 I CB -1.187 36.795 38.000 -0.031 0.000 1.058 84 I HN 0.448 nan 8.210 nan 0.000 0.410 85 G N 0.304 109.113 108.800 0.016 0.000 2.513 85 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.219 85 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.219 85 G C 1.906 176.842 174.900 0.061 0.000 1.160 85 G CA 1.222 46.345 45.100 0.039 0.000 0.767 85 G HN 0.509 nan 8.290 nan 0.000 0.571 86 C N 0.141 119.482 119.300 0.069 0.000 2.446 86 C HA 0.006 4.466 4.460 -0.000 0.000 0.277 86 C C 2.590 177.709 174.990 0.214 0.000 1.275 86 C CA 1.381 60.477 59.018 0.130 0.000 1.727 86 C CB -1.348 26.495 27.740 0.172 0.000 2.010 86 C HN 0.652 nan 8.230 nan 0.000 0.486 87 H N -0.638 118.482 119.070 0.084 0.000 2.421 87 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 87 H C 2.345 177.698 175.328 0.041 0.000 1.087 87 H CA 1.633 57.718 56.048 0.063 0.000 1.330 87 H CB -0.073 29.728 29.762 0.064 0.000 1.388 87 H HN 0.485 nan 8.280 nan 0.000 0.526 88 T N 0.400 115.051 114.554 0.160 0.000 2.770 88 T HA -0.121 4.229 4.350 -0.000 0.000 0.263 88 T C 1.433 176.175 174.700 0.070 0.000 1.039 88 T CA 1.314 63.470 62.100 0.093 0.000 1.142 88 T CB -0.188 68.719 68.868 0.065 0.000 0.868 88 T HN 0.367 nan 8.240 nan 0.000 0.435 89 D N 1.198 121.640 120.400 0.071 0.000 2.117 89 D HA 0.000 4.640 4.640 -0.000 0.000 0.197 89 D C 2.178 178.508 176.300 0.050 0.000 0.987 89 D CA 0.678 54.710 54.000 0.053 0.000 0.829 89 D CB -0.403 40.427 40.800 0.051 0.000 0.961 89 D HN 0.293 nan 8.370 nan 0.000 0.460 90 L N 0.808 122.071 121.223 0.066 0.000 2.012 90 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 90 L C 2.520 179.407 176.870 0.028 0.000 1.073 90 L CA 1.334 56.202 54.840 0.046 0.000 0.748 90 L CB -0.416 41.674 42.059 0.051 0.000 0.891 90 L HN -0.014 nan 8.230 nan 0.000 0.431 91 A N -0.038 122.802 122.820 0.032 0.000 2.019 91 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 91 A C 2.329 179.922 177.584 0.016 0.000 1.164 91 A CA 1.823 53.870 52.037 0.017 0.000 0.644 91 A CB -0.443 18.568 19.000 0.019 0.000 0.805 91 A HN 0.436 nan 8.150 nan 0.000 0.449 92 K N -0.415 119.998 120.400 0.022 0.000 2.366 92 K HA 0.212 4.532 4.320 -0.000 0.000 0.198 92 K C 1.313 177.922 176.600 0.014 0.000 1.044 92 K CA 0.928 57.226 56.287 0.018 0.000 0.973 92 K CB -0.154 32.359 32.500 0.022 0.000 0.767 92 K HN 0.288 nan 8.250 nan 0.000 0.475 93 A N 0.384 123.213 122.820 0.015 0.000 2.387 93 A HA 0.329 4.649 4.320 -0.000 0.000 0.234 93 A C 1.177 178.765 177.584 0.006 0.000 1.253 93 A CA 0.324 52.367 52.037 0.011 0.000 0.894 93 A CB -0.069 18.940 19.000 0.014 0.000 0.963 93 A HN 0.479 nan 8.150 nan 0.000 0.508 94 G N -0.257 108.546 108.800 0.004 0.000 2.143 94 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 94 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 94 G C 0.193 175.090 174.900 -0.006 0.000 0.991 94 G CA 0.604 45.703 45.100 -0.001 0.000 0.689 94 G HN 0.412 nan 8.290 nan 0.000 0.522 95 K N 0.576 120.973 120.400 -0.006 0.000 2.106 95 K HA 0.385 4.705 4.320 -0.000 0.000 0.246 95 K C 0.978 177.562 176.600 -0.026 0.000 0.987 95 K CA -0.575 55.704 56.287 -0.013 0.000 0.904 95 K CB 1.014 33.510 32.500 -0.007 0.000 1.071 95 K HN 0.582 nan 8.250 nan 0.000 0.453 96 K N 0.183 120.561 120.400 -0.037 0.000 2.485 96 K HA 0.090 4.410 4.320 -0.000 0.000 0.277 96 K C 0.015 176.567 176.600 -0.081 0.000 0.990 96 K CA 0.144 56.396 56.287 -0.058 0.000 0.994 96 K CB 0.551 33.013 32.500 -0.064 0.000 0.906 96 K HN 0.500 nan 8.250 nan 0.000 0.488 97 T N 0.646 115.131 114.554 -0.116 0.000 2.665 97 T HA 0.527 4.877 4.350 -0.000 0.000 0.303 97 T C -0.687 173.821 174.700 -0.320 0.000 1.334 97 T CA -0.242 61.752 62.100 -0.176 0.000 1.011 97 T CB 1.266 70.074 68.868 -0.100 0.000 1.573 97 T HN 0.807 nan 8.240 nan 0.000 0.492 98 G N 0.762 109.145 108.800 -0.694 0.000 2.613 98 G HA2 0.678 4.638 3.960 -0.000 0.000 0.303 98 G HA3 0.678 4.638 3.960 -0.000 0.000 0.303 98 G C -2.738 171.924 174.900 -0.395 0.000 1.312 98 G CA -1.460 43.039 45.100 -1.001 0.000 1.036 98 G HN 0.587 nan 8.290 nan 0.000 0.513 99 P HA 0.057 nan 4.420 nan 0.000 0.265 99 P C -0.206 177.214 177.300 0.200 0.000 1.187 99 P CA 0.174 63.334 63.100 0.099 0.000 0.766 99 P CB 0.573 32.352 31.700 0.133 0.000 0.820 100 Q N 2.049 121.910 119.800 0.102 0.000 2.171 100 Q HA 0.080 4.420 4.340 -0.000 0.000 0.217 100 Q C 1.191 177.220 176.000 0.048 0.000 0.995 100 Q CA -0.222 55.634 55.803 0.089 0.000 0.979 100 Q CB 0.119 28.887 28.738 0.050 0.000 1.152 100 Q HN 0.480 nan 8.270 nan 0.000 0.525 101 D N -0.803 119.610 120.400 0.022 0.000 2.178 101 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 101 D C 1.355 177.639 176.300 -0.026 0.000 0.980 101 D CA 1.518 55.505 54.000 -0.021 0.000 0.842 101 D CB -0.547 40.239 40.800 -0.024 0.000 0.948 101 D HN 0.661 nan 8.370 nan 0.000 0.472 102 G N -0.230 108.567 108.800 -0.004 0.000 2.813 102 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.209 102 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.209 102 G C 0.574 175.479 174.900 0.007 0.000 1.150 102 G CA -0.339 44.759 45.100 -0.003 0.000 0.785 102 G HN 0.314 nan 8.290 nan 0.000 0.535 103 E N 0.762 120.972 120.200 0.017 0.000 2.392 103 E HA 0.131 4.481 4.350 -0.000 0.000 0.307 103 E C 1.163 177.791 176.600 0.048 0.000 1.505 103 E CA -0.640 55.778 56.400 0.029 0.000 1.716 103 E CB -0.184 29.536 29.700 0.033 0.000 1.450 103 E HN 0.336 nan 8.360 nan 0.000 0.484 104 C N 0.143 119.475 119.300 0.054 0.000 2.367 104 C HA -0.236 4.224 4.460 -0.000 0.000 0.276 104 C C 2.500 177.592 174.990 0.170 0.000 1.195 104 C CA 0.898 59.991 59.018 0.126 0.000 1.756 104 C CB -0.863 26.924 27.740 0.077 0.000 2.046 104 C HN 0.625 nan 8.230 nan 0.000 0.453 105 R N 1.076 121.638 120.500 0.102 0.000 2.241 105 R HA -0.096 4.244 4.340 -0.000 0.000 0.224 105 R C 2.013 178.360 176.300 0.080 0.000 1.101 105 R CA 1.340 57.499 56.100 0.098 0.000 0.995 105 R CB -0.161 30.172 30.300 0.055 0.000 0.870 105 R HN 0.546 nan 8.270 nan 0.000 0.463 106 S N -0.941 114.796 115.700 0.062 0.000 2.453 106 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 106 S C 1.716 176.338 174.600 0.037 0.000 1.005 106 S CA 0.797 59.023 58.200 0.043 0.000 0.949 106 S CB 0.041 63.261 63.200 0.034 0.000 0.774 106 S HN 0.465 nan 8.310 nan 0.000 0.510 107 C N 0.301 119.614 119.300 0.022 0.000 2.568 107 C HA 0.133 4.593 4.460 -0.000 0.000 0.284 107 C C 1.150 176.080 174.990 -0.099 0.000 1.338 107 C CA -0.162 58.822 59.018 -0.058 0.000 1.724 107 C CB -0.799 26.844 27.740 -0.161 0.000 2.131 107 C HN 0.538 nan 8.230 nan 0.000 0.513 108 H N 2.115 121.199 119.070 0.024 0.000 3.198 108 H HA 0.169 4.725 4.556 -0.000 0.000 0.255 108 H C -0.400 174.934 175.328 0.010 0.000 1.729 108 H CA 0.430 56.485 56.048 0.012 0.000 1.495 108 H CB -0.666 29.106 29.762 0.017 0.000 1.807 108 H HN 0.392 nan 8.280 nan 0.000 0.554 109 N N 3.570 122.323 118.700 0.087 0.000 2.443 109 N HA 0.138 4.878 4.740 -0.000 0.000 0.269 109 N C -1.617 173.919 175.510 0.043 0.000 0.985 109 N CA -2.179 50.905 53.050 0.058 0.000 0.921 109 N CB 1.809 40.319 38.487 0.038 0.000 1.195 109 N HN 0.125 nan 8.380 nan 0.000 0.492 110 P HA -0.078 nan 4.420 nan 0.000 0.223 110 P C 0.530 177.842 177.300 0.019 0.000 1.151 110 P CA 1.037 64.152 63.100 0.026 0.000 0.787 110 P CB 0.753 32.466 31.700 0.022 0.000 0.788 111 K N -0.146 120.265 120.400 0.018 0.000 2.025 111 K HA 0.009 4.328 4.320 -0.000 0.000 0.207 111 K C -1.112 175.496 176.600 0.013 0.000 1.049 111 K CA 0.523 56.818 56.287 0.014 0.000 0.933 111 K CB -1.929 30.579 32.500 0.013 0.000 0.714 111 K HN 0.187 nan 8.250 nan 0.000 0.438 112 P HA -0.154 nan 4.420 nan 0.000 0.170 112 P C 0.436 177.742 177.300 0.011 0.000 0.837 112 P CA 0.568 63.675 63.100 0.013 0.000 1.279 112 P CB -0.226 31.483 31.700 0.014 0.000 1.424 113 S N 2.865 118.571 115.700 0.011 0.000 2.354 113 S HA -0.098 4.372 4.470 -0.000 0.000 0.219 113 S C 1.022 175.628 174.600 0.010 0.000 1.035 113 S CA 1.356 59.562 58.200 0.010 0.000 1.037 113 S CB -0.187 63.019 63.200 0.011 0.000 0.956 113 S HN 0.430 nan 8.310 nan 0.000 0.428 114 A N -0.114 122.715 122.820 0.014 0.000 3.117 114 A HA 0.774 5.094 4.320 -0.000 0.000 0.158 114 A C 0.555 178.153 177.584 0.023 0.000 1.138 114 A CA 0.141 52.189 52.037 0.018 0.000 2.059 114 A CB -0.655 18.357 19.000 0.021 0.000 2.607 114 A HN 1.938 nan 8.150 nan 0.000 1.059 115 A N -1.051 121.787 122.820 0.029 0.000 3.687 115 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 115 A C 0.320 177.933 177.584 0.047 0.000 1.290 115 A CA 1.193 53.250 52.037 0.033 0.000 0.910 115 A CB -2.209 16.807 19.000 0.026 0.000 1.026 115 A HN 2.285 nan 8.150 nan 0.000 0.619 116 S N 0.388 116.123 115.700 0.058 0.000 2.433 116 S HA 0.662 5.132 4.470 -0.000 0.000 0.310 116 S C 0.899 175.568 174.600 0.116 0.000 1.097 116 S CA 0.572 58.825 58.200 0.089 0.000 1.103 116 S CB 1.162 64.411 63.200 0.081 0.000 0.992 116 S HN 1.682 nan 8.310 nan 0.000 0.469 117 S N 3.925 119.709 115.700 0.139 0.000 2.575 117 S HA 0.162 4.632 4.470 -0.000 0.000 0.237 117 S C 0.104 174.820 174.600 0.193 0.000 0.975 117 S CA -0.801 57.477 58.200 0.130 0.000 0.960 117 S CB -0.543 62.707 63.200 0.083 0.000 0.822 117 S HN 0.825 nan 8.310 nan 0.000 0.472 118 W N 2.740 124.060 121.300 0.033 0.000 2.209 118 W HA 0.380 5.039 4.660 -0.000 0.000 0.344 118 W C 0.000 176.561 176.519 0.070 0.000 1.285 118 W CA 0.221 57.591 57.345 0.042 0.000 1.267 118 W CB 0.360 29.805 29.460 -0.025 0.000 1.167 118 W HN 0.186 nan 8.180 nan 0.000 0.574 119 K N 4.669 124.689 120.400 -0.633 0.000 2.535 119 K HA 0.122 4.442 4.320 -0.000 0.000 0.251 119 K C -0.829 175.097 176.600 -1.124 0.000 0.942 119 K CA -0.765 55.116 56.287 -0.677 0.000 0.798 119 K CB 1.406 33.757 32.500 -0.248 0.000 1.267 119 K HN 0.611 nan 8.250 nan 0.000 0.434 120 E N 3.224 122.891 120.200 -0.890 0.000 2.534 120 E HA -0.054 4.296 4.350 -0.000 0.000 0.264 120 E C -0.837 175.643 176.600 -0.201 0.000 0.981 120 E CA 0.286 56.454 56.400 -0.387 0.000 0.948 120 E CB 0.529 30.228 29.700 -0.003 0.000 0.934 120 E HN 0.472 nan 8.360 nan 0.000 0.459 121 I N 2.512 123.027 120.570 -0.090 0.000 2.693 121 I HA 0.707 4.877 4.170 -0.000 0.000 0.303 121 I C -0.184 175.965 176.117 0.054 0.000 1.025 121 I CA -0.303 60.983 61.300 -0.023 0.000 1.086 121 I CB 1.714 39.677 38.000 -0.063 0.000 1.268 121 I HN 0.577 nan 8.210 nan 0.000 0.440 122 G N 4.570 113.449 108.800 0.132 0.000 2.684 122 G HA2 0.489 4.449 3.960 -0.000 0.000 0.290 122 G HA3 0.489 4.449 3.960 -0.000 0.000 0.290 122 G C -1.875 173.249 174.900 0.374 0.000 1.425 122 G CA -0.478 44.728 45.100 0.177 0.000 0.822 122 G HN 0.268 nan 8.290 nan 0.000 0.482 123 F N 2.245 122.231 119.950 0.059 0.000 2.404 123 F HA 0.324 4.851 4.527 -0.000 0.000 0.358 123 F C 0.701 176.566 175.800 0.109 0.000 1.120 123 F CA -1.728 56.326 58.000 0.089 0.000 1.144 123 F CB 1.257 40.328 39.000 0.119 0.000 1.133 123 F HN 0.520 nan 8.300 nan 0.000 0.495 124 D N 2.465 122.994 120.400 0.216 0.000 2.451 124 D HA 0.137 4.777 4.640 -0.000 0.000 0.259 124 D C 1.028 177.419 176.300 0.150 0.000 1.201 124 D CA -0.548 53.545 54.000 0.155 0.000 1.028 124 D CB 0.597 41.462 40.800 0.108 0.000 1.095 124 D HN 0.521 nan 8.370 nan 0.000 0.539 125 K N -0.693 119.777 120.400 0.116 0.000 2.097 125 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 125 K C 1.906 178.582 176.600 0.127 0.000 1.049 125 K CA 1.540 57.895 56.287 0.113 0.000 0.933 125 K CB -0.402 32.137 32.500 0.065 0.000 0.717 125 K HN 0.242 nan 8.250 nan 0.000 0.442 126 S N 0.798 116.552 115.700 0.090 0.000 2.356 126 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 126 S C 1.914 176.534 174.600 0.034 0.000 1.032 126 S CA 1.009 59.261 58.200 0.087 0.000 1.005 126 S CB -0.323 62.913 63.200 0.060 0.000 0.867 126 S HN 0.410 nan 8.310 nan 0.000 0.449 127 L N 1.387 122.574 121.223 -0.061 0.000 2.291 127 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 127 L C 2.267 178.891 176.870 -0.412 0.000 1.120 127 L CA 1.838 56.511 54.840 -0.278 0.000 0.799 127 L CB -0.850 40.968 42.059 -0.402 0.000 0.925 127 L HN 0.520 nan 8.230 nan 0.000 0.446 128 H N -2.079 116.830 119.070 -0.269 0.000 2.403 128 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 128 H C 1.891 177.274 175.328 0.092 0.000 1.059 128 H CA 1.564 57.560 56.048 -0.087 0.000 1.363 128 H CB -0.010 29.871 29.762 0.198 0.000 1.410 128 H HN 0.437 nan 8.280 nan 0.000 0.528 129 Y N 2.396 122.780 120.300 0.139 0.000 2.145 129 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 129 Y C 2.575 178.476 175.900 0.002 0.000 1.145 129 Y CA 1.579 59.736 58.100 0.095 0.000 1.148 129 Y CB -0.229 38.266 38.460 0.059 0.000 0.981 129 Y HN 0.095 nan 8.280 nan 0.000 0.507 130 R N -1.174 119.222 120.500 -0.175 0.000 2.127 130 R HA -0.214 4.126 4.340 -0.000 0.000 0.238 130 R C 1.848 177.923 176.300 -0.374 0.000 1.134 130 R CA 1.798 57.689 56.100 -0.349 0.000 0.975 130 R CB -0.699 29.419 30.300 -0.303 0.000 0.865 130 R HN 0.492 nan 8.270 nan 0.000 0.447 131 H N -0.141 118.751 119.070 -0.296 0.000 2.333 131 H HA -0.035 4.521 4.556 -0.000 0.000 0.302 131 H C 2.177 177.390 175.328 -0.192 0.000 1.075 131 H CA 1.413 57.325 56.048 -0.225 0.000 1.348 131 H CB -0.192 29.456 29.762 -0.190 0.000 1.393 131 H HN -0.105 nan 8.280 nan 0.000 0.509 132 V N 0.776 120.666 119.914 -0.040 0.000 2.282 132 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 132 V C 2.273 178.301 176.094 -0.109 0.000 1.057 132 V CA 1.878 64.173 62.300 -0.009 0.000 1.032 132 V CB -0.915 31.009 31.823 0.168 0.000 0.645 132 V HN 0.569 nan 8.190 nan 0.000 0.447 133 A N -0.501 122.120 122.820 -0.331 0.000 2.291 133 A HA 0.168 4.488 4.320 -0.000 0.000 0.220 133 A C 1.240 178.671 177.584 -0.255 0.000 1.262 133 A CA 0.710 52.520 52.037 -0.378 0.000 0.867 133 A CB -0.306 18.168 19.000 -0.877 0.000 0.888 133 A HN 0.427 nan 8.150 nan 0.000 0.487 134 S N -0.719 114.862 115.700 -0.199 0.000 2.457 134 S HA 0.377 4.847 4.470 -0.000 0.000 0.289 134 S C 0.849 175.385 174.600 -0.105 0.000 1.163 134 S CA -0.545 57.556 58.200 -0.164 0.000 1.078 134 S CB 1.274 64.366 63.200 -0.179 0.000 0.987 134 S HN 0.334 nan 8.310 nan 0.000 0.482 135 K N 4.173 124.519 120.400 -0.090 0.000 2.288 135 K HA 0.206 4.526 4.320 -0.000 0.000 0.201 135 K C 1.779 178.348 176.600 -0.053 0.000 1.048 135 K CA 1.351 57.601 56.287 -0.061 0.000 0.956 135 K CB -0.406 32.063 32.500 -0.051 0.000 0.746 135 K HN 0.711 nan 8.250 nan 0.000 0.461 136 A N 0.199 122.983 122.820 -0.059 0.000 2.209 136 A HA 0.119 4.439 4.320 -0.000 0.000 0.212 136 A C 0.492 178.054 177.584 -0.035 0.000 1.158 136 A CA 0.437 52.448 52.037 -0.044 0.000 0.742 136 A CB -0.397 18.576 19.000 -0.046 0.000 0.790 136 A HN 0.239 nan 8.150 nan 0.000 0.472 137 I N 0.953 121.497 120.570 -0.043 0.000 2.347 137 I HA 0.203 4.373 4.170 -0.000 0.000 0.283 137 I C -0.538 175.552 176.117 -0.044 0.000 1.058 137 I CA -0.822 60.456 61.300 -0.036 0.000 1.202 137 I CB 1.028 39.010 38.000 -0.029 0.000 1.386 137 I HN -0.115 nan 8.210 nan 0.000 0.475 138 K N 6.821 127.197 120.400 -0.039 0.000 2.319 138 K HA 0.266 4.586 4.320 -0.000 0.000 0.265 138 K C -2.251 174.317 176.600 -0.054 0.000 1.000 138 K CA -1.267 54.998 56.287 -0.037 0.000 0.943 138 K CB 0.006 32.491 32.500 -0.025 0.000 0.950 138 K HN 0.165 nan 8.250 nan 0.000 0.485 139 P HA 0.151 nan 4.420 nan 0.000 0.271 139 P C -0.998 176.267 177.300 -0.058 0.000 1.244 139 P CA -0.426 62.637 63.100 -0.062 0.000 0.793 139 P CB 0.622 32.308 31.700 -0.022 0.000 0.984 140 V N 0.190 120.057 119.914 -0.078 0.000 2.789 140 V HA 0.467 4.587 4.120 -0.000 0.000 0.300 140 V C 0.801 176.941 176.094 0.076 0.000 1.184 140 V CA 0.147 62.433 62.300 -0.023 0.000 0.930 140 V CB 1.128 32.907 31.823 -0.073 0.000 1.041 140 V HN 0.842 nan 8.190 nan 0.000 0.430 141 G N 2.950 111.845 108.800 0.159 0.000 2.196 141 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.268 141 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.268 141 G C -0.041 175.051 174.900 0.320 0.000 0.975 141 G CA 0.871 46.134 45.100 0.271 0.000 0.648 141 G HN 0.833 nan 8.290 nan 0.000 0.538 142 D N -1.246 119.299 120.400 0.241 0.000 2.977 142 D HA 0.363 5.003 4.640 -0.000 0.000 0.220 142 D C -1.702 174.664 176.300 0.110 0.000 1.267 142 D CA -1.139 52.990 54.000 0.216 0.000 0.884 142 D CB 1.681 42.685 40.800 0.340 0.000 1.667 142 D HN -0.073 nan 8.370 nan 0.000 0.536 143 P HA -0.087 nan 4.420 nan 0.000 0.214 143 P C 1.265 178.592 177.300 0.045 0.000 1.163 143 P CA 2.045 65.178 63.100 0.055 0.000 0.883 143 P CB 0.325 32.055 31.700 0.049 0.000 0.788 144 Q N 0.398 120.232 119.800 0.056 0.000 2.212 144 Q HA -0.006 4.334 4.340 -0.000 0.000 0.199 144 Q C 1.196 177.219 176.000 0.038 0.000 0.950 144 Q CA 1.120 56.951 55.803 0.048 0.000 0.863 144 Q CB -0.922 27.852 28.738 0.060 0.000 0.944 144 Q HN 0.316 nan 8.270 nan 0.000 0.465 145 K N 1.305 121.733 120.400 0.046 0.000 2.172 145 K HA 0.248 4.568 4.320 -0.000 0.000 0.276 145 K C 0.371 176.881 176.600 -0.150 0.000 1.013 145 K CA 0.219 56.500 56.287 -0.010 0.000 0.913 145 K CB 0.858 33.401 32.500 0.072 0.000 1.055 145 K HN 0.690 nan 8.250 nan 0.000 0.461 146 N N 1.639 120.250 118.700 -0.149 0.000 2.236 146 N HA -0.041 4.699 4.740 -0.000 0.000 0.196 146 N C 0.688 176.019 175.510 -0.299 0.000 1.114 146 N CA -0.245 52.684 53.050 -0.200 0.000 0.859 146 N CB 0.074 38.497 38.487 -0.106 0.000 0.982 146 N HN 0.426 nan 8.380 nan 0.000 0.493 147 C N 0.498 119.570 119.300 -0.380 0.000 2.385 147 C HA -0.114 4.346 4.460 -0.000 0.000 0.275 147 C C 2.747 177.327 174.990 -0.684 0.000 1.199 147 C CA 1.164 59.948 59.018 -0.389 0.000 1.782 147 C CB -1.661 25.930 27.740 -0.250 0.000 2.068 147 C HN 0.713 nan 8.230 nan 0.000 0.471 148 G N -0.255 107.774 108.800 -1.285 0.000 2.679 148 G HA2 0.221 4.181 3.960 -0.000 0.000 0.212 148 G HA3 0.221 4.181 3.960 -0.000 0.000 0.212 148 G C 1.641 176.383 174.900 -0.263 0.000 1.137 148 G CA 0.738 45.363 45.100 -0.792 0.000 0.787 148 G HN 0.678 nan 8.290 nan 0.000 0.534 149 A N -0.754 121.909 122.820 -0.262 0.000 2.066 149 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 149 A C 2.148 179.658 177.584 -0.124 0.000 1.157 149 A CA 1.595 53.548 52.037 -0.139 0.000 0.670 149 A CB -0.291 18.633 19.000 -0.126 0.000 0.804 149 A HN 0.417 nan 8.150 nan 0.000 0.453 150 C N -2.319 116.870 119.300 -0.185 0.000 3.095 150 C HA 0.329 4.789 4.460 -0.000 0.000 0.472 150 C C 0.641 175.465 174.990 -0.277 0.000 1.348 150 C CA -0.641 58.219 59.018 -0.263 0.000 2.206 150 C CB -0.548 26.936 27.740 -0.427 0.000 3.088 150 C HN 0.532 nan 8.230 nan 0.000 0.599 151 H N 1.866 120.894 119.070 -0.070 0.000 2.463 151 H HA 0.488 5.044 4.556 -0.000 0.000 0.332 151 H C -0.381 175.026 175.328 0.132 0.000 1.127 151 H CA 0.493 56.519 56.048 -0.036 0.000 1.238 151 H CB 0.920 30.724 29.762 0.071 0.000 1.478 151 H HN 0.609 nan 8.280 nan 0.000 0.499 152 H N -0.674 118.576 119.070 0.301 0.000 2.990 152 H HA 0.592 5.148 4.556 -0.000 0.000 0.343 152 H C -1.107 174.334 175.328 0.189 0.000 1.270 152 H CA -1.136 55.060 56.048 0.247 0.000 1.118 152 H CB 1.654 31.529 29.762 0.189 0.000 1.861 152 H HN 0.417 nan 8.280 nan 0.000 0.544 153 V N -1.262 118.873 119.914 0.369 0.000 3.049 153 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 153 V C -1.465 174.762 176.094 0.222 0.000 1.148 153 V CA -1.073 61.378 62.300 0.253 0.000 0.990 153 V CB 2.009 33.909 31.823 0.129 0.000 1.039 153 V HN 0.786 nan 8.190 nan 0.000 0.430 154 Y N 2.657 122.995 120.300 0.063 0.000 2.393 154 Y HA 0.519 5.069 4.550 -0.000 0.000 0.338 154 Y C 0.238 176.145 175.900 0.012 0.000 1.029 154 Y CA -0.417 57.694 58.100 0.018 0.000 1.239 154 Y CB 0.870 39.332 38.460 0.002 0.000 1.170 154 Y HN 0.989 nan 8.280 nan 0.000 0.515 155 D N 5.489 125.604 120.400 -0.476 0.000 2.453 155 D HA 0.020 4.659 4.640 -0.000 0.000 0.223 155 D C 1.079 176.969 176.300 -0.684 0.000 1.183 155 D CA 0.165 53.912 54.000 -0.422 0.000 0.933 155 D CB 0.305 40.964 40.800 -0.235 0.000 1.038 155 D HN 0.852 nan 8.370 nan 0.000 0.513 156 E N 2.752 122.633 120.200 -0.532 0.000 2.233 156 E HA -0.298 4.052 4.350 -0.000 0.000 0.199 156 E C 1.419 177.879 176.600 -0.232 0.000 1.004 156 E CA 1.208 57.391 56.400 -0.361 0.000 0.819 156 E CB 0.175 29.815 29.700 -0.100 0.000 0.738 156 E HN 0.600 nan 8.360 nan 0.000 0.478 157 A N 0.338 123.041 122.820 -0.194 0.000 1.968 157 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 157 A C 2.082 179.603 177.584 -0.106 0.000 1.169 157 A CA 1.419 53.386 52.037 -0.117 0.000 0.638 157 A CB -0.052 18.895 19.000 -0.088 0.000 0.812 157 A HN 0.333 nan 8.150 nan 0.000 0.446 158 S N -1.871 113.744 115.700 -0.143 0.000 2.578 158 S HA 0.276 4.746 4.470 -0.000 0.000 0.231 158 S C 0.381 174.925 174.600 -0.093 0.000 0.994 158 S CA 0.162 58.305 58.200 -0.094 0.000 0.956 158 S CB -0.294 62.859 63.200 -0.078 0.000 0.870 158 S HN 0.404 nan 8.310 nan 0.000 0.494 159 K N 1.569 121.876 120.400 -0.155 0.000 3.278 159 K HA -0.224 4.096 4.320 -0.000 0.000 0.270 159 K C -0.523 176.095 176.600 0.030 0.000 0.955 159 K CA 1.155 57.409 56.287 -0.055 0.000 0.723 159 K CB -1.601 30.936 32.500 0.061 0.000 1.382 159 K HN 0.875 nan 8.250 nan 0.000 0.461 160 K N -1.446 118.874 120.400 -0.132 0.000 2.615 160 K HA 0.428 4.748 4.320 -0.000 0.000 0.291 160 K C -0.869 175.757 176.600 0.042 0.000 1.017 160 K CA -1.248 55.078 56.287 0.064 0.000 0.882 160 K CB 0.962 33.481 32.500 0.033 0.000 1.522 160 K HN -0.045 nan 8.250 nan 0.000 0.412 161 L N 1.620 122.902 121.223 0.098 0.000 2.397 161 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 161 L C -0.056 176.859 176.870 0.074 0.000 1.148 161 L CA -0.588 54.291 54.840 0.064 0.000 0.825 161 L CB 1.258 43.268 42.059 -0.081 0.000 1.117 161 L HN 0.559 nan 8.230 nan 0.000 0.456 162 V N -0.962 119.025 119.914 0.121 0.000 3.049 162 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 162 V C -1.209 175.044 176.094 0.266 0.000 1.148 162 V CA -0.992 61.399 62.300 0.151 0.000 0.990 162 V CB 1.691 33.551 31.823 0.063 0.000 1.039 162 V HN 0.767 nan 8.190 nan 0.000 0.430 163 W N 3.554 124.907 121.300 0.089 0.000 2.565 163 W HA 0.654 5.314 4.660 -0.000 0.000 0.325 163 W C 0.673 177.232 176.519 0.067 0.000 1.408 163 W CA -0.186 57.219 57.345 0.100 0.000 1.350 163 W CB 0.378 29.888 29.460 0.084 0.000 1.426 163 W HN 1.059 nan 8.180 nan 0.000 0.538 164 G N 6.333 115.147 108.800 0.023 0.000 2.448 164 G HA2 0.193 4.153 3.960 -0.000 0.000 0.309 164 G HA3 0.193 4.153 3.960 -0.000 0.000 0.309 164 G C -0.316 174.293 174.900 -0.485 0.000 1.027 164 G CA -0.784 44.186 45.100 -0.218 0.000 1.104 164 G HN 0.490 nan 8.290 nan 0.000 0.428 165 K N 2.684 122.550 120.400 -0.890 0.000 2.491 165 K HA -0.035 4.285 4.320 -0.000 0.000 0.279 165 K C 0.475 176.899 176.600 -0.293 0.000 1.026 165 K CA 0.107 55.903 56.287 -0.819 0.000 1.070 165 K CB 0.274 32.271 32.500 -0.838 0.000 0.887 165 K HN 0.530 nan 8.250 nan 0.000 0.481 166 N N 1.847 120.484 118.700 -0.106 0.000 2.800 166 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 166 N C -0.455 175.015 175.510 -0.066 0.000 1.078 166 N CA 1.107 54.123 53.050 -0.056 0.000 0.804 166 N CB -0.754 37.689 38.487 -0.073 0.000 1.135 166 N HN 0.468 nan 8.380 nan 0.000 0.565 167 K N 0.241 120.608 120.400 -0.056 0.000 2.469 167 K HA 0.228 4.548 4.320 -0.000 0.000 0.204 167 K C -0.405 176.168 176.600 -0.046 0.000 1.047 167 K CA -0.116 56.140 56.287 -0.052 0.000 1.072 167 K CB 0.605 33.078 32.500 -0.045 0.000 0.863 167 K HN 0.258 nan 8.250 nan 0.000 0.530 168 E N 1.175 121.328 120.200 -0.077 0.000 2.437 168 E HA 0.102 4.452 4.350 -0.000 0.000 0.263 168 E C -0.225 176.234 176.600 -0.235 0.000 1.030 168 E CA 0.626 56.851 56.400 -0.292 0.000 0.934 168 E CB 0.394 29.728 29.700 -0.611 0.000 0.943 168 E HN 0.021 nan 8.360 nan 0.000 0.444 169 D N -0.409 119.890 120.400 -0.168 0.000 2.665 169 D HA 0.177 4.817 4.640 -0.000 0.000 0.287 169 D C -1.064 175.279 176.300 0.072 0.000 1.266 169 D CA -0.567 53.402 54.000 -0.052 0.000 0.830 169 D CB 1.442 42.216 40.800 -0.042 0.000 1.356 169 D HN 0.267 nan 8.370 nan 0.000 0.437 170 S N -0.289 115.449 115.700 0.063 0.000 2.573 170 S HA 0.084 4.554 4.470 -0.000 0.000 0.277 170 S C 1.621 176.253 174.600 0.052 0.000 1.346 170 S CA -0.094 58.152 58.200 0.077 0.000 1.034 170 S CB 0.231 63.467 63.200 0.060 0.000 0.879 170 S HN 0.530 nan 8.310 nan 0.000 0.528 171 C N 4.018 123.338 119.300 0.032 0.000 2.432 171 C HA 0.039 4.499 4.460 -0.000 0.000 0.280 171 C C 2.475 177.521 174.990 0.093 0.000 1.353 171 C CA 0.156 59.224 59.018 0.084 0.000 1.766 171 C CB -1.587 26.172 27.740 0.031 0.000 1.924 171 C HN 0.908 nan 8.230 nan 0.000 0.509 172 R N 1.991 122.519 120.500 0.047 0.000 2.200 172 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 172 R C 2.235 178.547 176.300 0.021 0.000 1.127 172 R CA 1.396 57.523 56.100 0.045 0.000 0.989 172 R CB -0.438 29.889 30.300 0.044 0.000 0.869 172 R HN 0.574 nan 8.270 nan 0.000 0.459 173 A N 0.209 123.030 122.820 0.003 0.000 2.066 173 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 173 A C 1.756 179.299 177.584 -0.068 0.000 1.157 173 A CA 0.933 52.953 52.037 -0.027 0.000 0.670 173 A CB -0.029 18.953 19.000 -0.030 0.000 0.804 173 A HN 0.449 nan 8.150 nan 0.000 0.453 174 C N -1.259 117.964 119.300 -0.128 0.000 3.491 174 C HA 0.348 4.808 4.460 -0.000 0.000 0.298 174 C C 0.117 174.899 174.990 -0.346 0.000 1.424 174 C CA -0.668 58.194 59.018 -0.260 0.000 1.772 174 C CB -0.861 26.671 27.740 -0.347 0.000 2.447 174 C HN 0.511 nan 8.230 nan 0.000 0.670 175 H N 0.641 119.714 119.070 0.005 0.000 2.646 175 H HA 0.522 5.078 4.556 -0.000 0.000 0.328 175 H C 0.310 175.636 175.328 -0.005 0.000 0.998 175 H CA 0.279 56.327 56.048 -0.000 0.000 1.225 175 H CB 1.438 31.196 29.762 -0.007 0.000 1.457 175 H HN 0.364 nan 8.280 nan 0.000 0.505 176 G N 0.951 109.803 108.800 0.086 0.000 2.828 176 G HA2 0.063 4.023 3.960 -0.000 0.000 0.244 176 G HA3 0.063 4.023 3.960 -0.000 0.000 0.244 176 G C 0.952 175.877 174.900 0.042 0.000 1.365 176 G CA -0.388 44.742 45.100 0.049 0.000 1.041 176 G HN 0.568 nan 8.290 nan 0.000 0.560 177 E N -0.867 119.350 120.200 0.029 0.000 2.097 177 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 177 E C 0.320 176.928 176.600 0.013 0.000 1.000 177 E CA 1.089 57.501 56.400 0.020 0.000 0.804 177 E CB 0.086 29.794 29.700 0.014 0.000 0.740 177 E HN 0.060 nan 8.360 nan 0.000 0.454 178 K N -0.108 120.299 120.400 0.012 0.000 2.395 178 K HA 0.408 4.728 4.320 -0.000 0.000 0.245 178 K C -2.634 173.975 176.600 0.015 0.000 1.017 178 K CA -2.236 54.055 56.287 0.007 0.000 0.852 178 K CB 1.513 34.011 32.500 -0.003 0.000 1.311 178 K HN -0.105 nan 8.250 nan 0.000 0.452 179 P HA 0.157 nan 4.420 nan 0.000 0.272 179 P C -0.649 176.655 177.300 0.007 0.000 1.223 179 P CA -0.416 62.695 63.100 0.018 0.000 0.784 179 P CB 0.471 32.176 31.700 0.008 0.000 0.923 180 V N 2.180 122.098 119.914 0.007 0.000 2.320 180 V HA 0.115 4.235 4.120 -0.000 0.000 0.268 180 V C 0.404 176.486 176.094 -0.021 0.000 1.021 180 V CA -0.272 62.022 62.300 -0.010 0.000 0.813 180 V CB 0.248 32.062 31.823 -0.015 0.000 1.054 180 V HN 0.581 nan 8.190 nan 0.000 0.444 181 D N 2.044 122.431 120.400 -0.022 0.000 4.303 181 D HA -0.360 4.280 4.640 -0.000 0.000 0.313 181 D C 1.617 177.891 176.300 -0.043 0.000 1.204 181 D CA 2.700 56.682 54.000 -0.030 0.000 1.762 181 D CB -0.110 40.670 40.800 -0.032 0.000 0.999 181 D HN 0.606 nan 8.370 nan 0.000 0.657 182 K N 0.280 120.640 120.400 -0.067 0.000 2.242 182 K HA 0.029 4.349 4.320 -0.000 0.000 0.200 182 K C 1.038 177.605 176.600 -0.055 0.000 1.050 182 K CA 0.222 56.452 56.287 -0.095 0.000 0.981 182 K CB 0.359 32.745 32.500 -0.189 0.000 0.795 182 K HN 0.304 nan 8.250 nan 0.000 0.477 183 R N 2.128 122.619 120.500 -0.016 0.000 2.229 183 R HA 0.267 4.607 4.340 -0.000 0.000 0.328 183 R C -2.906 173.479 176.300 0.142 0.000 1.009 183 R CA -1.974 54.183 56.100 0.096 0.000 0.864 183 R CB 0.708 31.043 30.300 0.058 0.000 1.085 183 R HN -0.231 nan 8.270 nan 0.000 0.453 184 P HA 0.050 nan 4.420 nan 0.000 0.272 184 P C -0.506 176.860 177.300 0.110 0.000 1.230 184 P CA -0.258 62.878 63.100 0.061 0.000 0.788 184 P CB 0.730 32.406 31.700 -0.040 0.000 0.949 185 A N 1.924 124.772 122.820 0.047 0.000 2.448 185 A HA 0.036 4.356 4.320 -0.000 0.000 0.239 185 A C 1.618 179.206 177.584 0.007 0.000 1.080 185 A CA -0.238 51.826 52.037 0.045 0.000 0.779 185 A CB -0.705 18.305 19.000 0.018 0.000 1.026 185 A HN 0.786 nan 8.150 nan 0.000 0.499 186 L N -0.021 121.218 121.223 0.027 0.000 2.051 186 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 186 L C 2.160 178.958 176.870 -0.119 0.000 1.076 186 L CA 2.655 57.487 54.840 -0.013 0.000 0.758 186 L CB -0.512 41.557 42.059 0.018 0.000 0.890 186 L HN 1.024 nan 8.230 nan 0.000 0.433 187 D N -2.203 118.127 120.400 -0.116 0.000 2.123 187 D HA -0.224 4.416 4.640 -0.000 0.000 0.200 187 D C 2.007 178.150 176.300 -0.261 0.000 0.976 187 D CA 1.687 55.536 54.000 -0.252 0.000 0.831 187 D CB -0.868 39.863 40.800 -0.116 0.000 0.974 187 D HN 0.326 nan 8.370 nan 0.000 0.469 188 T N -1.062 113.435 114.554 -0.095 0.000 2.951 188 T HA 0.117 4.467 4.350 -0.000 0.000 0.268 188 T C 1.993 176.629 174.700 -0.108 0.000 1.073 188 T CA 1.525 63.600 62.100 -0.041 0.000 1.134 188 T CB -0.407 68.462 68.868 0.001 0.000 0.884 188 T HN 0.203 nan 8.240 nan 0.000 0.479 189 A N 1.587 124.286 122.820 -0.201 0.000 1.845 189 A HA 0.338 4.657 4.320 -0.000 0.000 0.215 189 A C 2.867 180.312 177.584 -0.232 0.000 1.195 189 A CA 1.974 53.824 52.037 -0.311 0.000 0.616 189 A CB -1.558 17.064 19.000 -0.629 0.000 0.832 189 A HN 0.766 nan 8.150 nan 0.000 0.443 190 A N -0.821 121.855 122.820 -0.240 0.000 1.877 190 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 190 A C 1.966 179.474 177.584 -0.127 0.000 1.186 190 A CA 1.820 53.722 52.037 -0.224 0.000 0.620 190 A CB -1.041 17.801 19.000 -0.263 0.000 0.822 190 A HN 0.763 nan 8.150 nan 0.000 0.443 191 H N -1.278 117.752 119.070 -0.068 0.000 2.389 191 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 191 H C 2.375 177.652 175.328 -0.084 0.000 1.081 191 H CA 1.295 57.311 56.048 -0.054 0.000 1.345 191 H CB 0.003 29.755 29.762 -0.017 0.000 1.393 191 H HN 0.456 nan 8.280 nan 0.000 0.520 192 T N 0.395 114.968 114.554 0.032 0.000 2.652 192 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 192 T C 2.308 176.974 174.700 -0.056 0.000 1.039 192 T CA 1.292 63.377 62.100 -0.024 0.000 1.153 192 T CB -0.377 68.465 68.868 -0.043 0.000 0.863 192 T HN 0.468 nan 8.240 nan 0.000 0.428 193 A N 0.410 123.177 122.820 -0.090 0.000 1.874 193 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 193 A C 2.716 180.203 177.584 -0.162 0.000 1.189 193 A CA 1.348 53.317 52.037 -0.112 0.000 0.615 193 A CB -1.147 17.776 19.000 -0.129 0.000 0.830 193 A HN 0.651 nan 8.150 nan 0.000 0.443 194 C N -0.255 118.916 119.300 -0.214 0.000 2.496 194 C HA -0.023 4.437 4.460 -0.000 0.000 0.281 194 C C 2.526 177.233 174.990 -0.472 0.000 1.250 194 C CA 0.843 59.639 59.018 -0.371 0.000 1.717 194 C CB -1.542 25.997 27.740 -0.335 0.000 2.082 194 C HN 0.602 nan 8.230 nan 0.000 0.472 195 I N 2.567 122.988 120.570 -0.248 0.000 2.151 195 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 195 I C 2.788 178.869 176.117 -0.059 0.000 1.080 195 I CA 2.243 63.473 61.300 -0.117 0.000 1.339 195 I CB -0.678 37.311 38.000 -0.017 0.000 1.039 195 I HN 0.505 nan 8.210 nan 0.000 0.409 196 S N -0.016 115.648 115.700 -0.060 0.000 2.399 196 S HA -0.268 4.202 4.470 -0.000 0.000 0.231 196 S C 2.238 176.831 174.600 -0.013 0.000 1.022 196 S CA 1.368 59.552 58.200 -0.025 0.000 0.983 196 S CB -1.062 62.123 63.200 -0.026 0.000 0.803 196 S HN 0.631 nan 8.310 nan 0.000 0.480 197 C N 1.626 120.901 119.300 -0.041 0.000 2.457 197 C HA 0.099 4.559 4.460 -0.000 0.000 0.278 197 C C 2.460 177.508 174.990 0.096 0.000 1.309 197 C CA 0.977 59.999 59.018 0.008 0.000 1.735 197 C CB -1.796 25.942 27.740 -0.005 0.000 1.992 197 C HN 0.754 nan 8.230 nan 0.000 0.493 198 H N -0.199 118.880 119.070 0.016 0.000 2.422 198 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 198 H C 2.260 177.594 175.328 0.009 0.000 1.098 198 H CA 1.977 58.033 56.048 0.014 0.000 1.315 198 H CB -0.085 29.690 29.762 0.023 0.000 1.382 198 H HN 0.507 nan 8.280 nan 0.000 0.523 199 M N -0.182 119.496 119.600 0.131 0.000 2.334 199 M HA -0.101 4.379 4.480 -0.000 0.000 0.266 199 M C 1.472 177.803 176.300 0.053 0.000 1.082 199 M CA 0.696 56.044 55.300 0.080 0.000 1.141 199 M CB 0.309 32.947 32.600 0.065 0.000 1.380 199 M HN 0.157 nan 8.290 nan 0.000 0.440 200 D N 0.441 120.868 120.400 0.045 0.000 2.084 200 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 200 D C 2.064 178.379 176.300 0.026 0.000 0.990 200 D CA 1.386 55.404 54.000 0.029 0.000 0.826 200 D CB -0.394 40.419 40.800 0.020 0.000 0.971 200 D HN 0.144 nan 8.370 nan 0.000 0.453 201 V N 1.403 121.337 119.914 0.034 0.000 2.720 201 V HA -0.180 3.940 4.120 -0.000 0.000 0.256 201 V C 2.446 178.543 176.094 0.006 0.000 1.082 201 V CA 1.427 63.736 62.300 0.016 0.000 1.101 201 V CB -0.728 31.104 31.823 0.016 0.000 0.693 201 V HN 0.166 nan 8.190 nan 0.000 0.479 202 A N -0.006 122.824 122.820 0.017 0.000 1.930 202 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 202 A C 2.245 179.834 177.584 0.008 0.000 1.175 202 A CA 1.673 53.715 52.037 0.009 0.000 0.627 202 A CB -0.401 18.613 19.000 0.024 0.000 0.815 202 A HN 0.516 nan 8.150 nan 0.000 0.443 203 K N -0.330 120.078 120.400 0.013 0.000 2.360 203 K HA -0.082 4.238 4.320 -0.000 0.000 0.201 203 K C 1.270 177.872 176.600 0.004 0.000 1.046 203 K CA 1.458 57.752 56.287 0.011 0.000 0.945 203 K CB -0.183 32.325 32.500 0.013 0.000 0.750 203 K HN 0.694 nan 8.250 nan 0.000 0.464 204 T N -1.854 112.700 114.554 -0.000 0.000 3.176 204 T HA 0.146 4.496 4.350 -0.000 0.000 0.263 204 T C 0.015 174.708 174.700 -0.011 0.000 1.021 204 T CA -0.587 61.510 62.100 -0.005 0.000 0.905 204 T CB 0.086 68.950 68.868 -0.008 0.000 1.057 204 T HN 0.002 nan 8.240 nan 0.000 0.558 205 K N 0.383 120.777 120.400 -0.010 0.000 2.914 205 K HA -0.192 4.128 4.320 -0.000 0.000 0.253 205 K C 0.648 177.233 176.600 -0.025 0.000 0.986 205 K CA 0.805 57.083 56.287 -0.015 0.000 0.730 205 K CB -2.693 29.801 32.500 -0.011 0.000 1.228 205 K HN 0.772 nan 8.250 nan 0.000 0.483 206 A N 0.915 123.717 122.820 -0.030 0.000 2.240 206 A HA 0.367 4.686 4.320 -0.000 0.000 0.292 206 A C 0.313 177.862 177.584 -0.057 0.000 1.121 206 A CA -0.315 51.697 52.037 -0.042 0.000 0.851 206 A CB 0.372 19.346 19.000 -0.044 0.000 1.167 206 A HN 0.251 nan 8.150 nan 0.000 0.503 207 E N -0.824 119.331 120.200 -0.076 0.000 2.383 207 E HA 0.472 4.822 4.350 -0.000 0.000 0.264 207 E C 0.034 176.558 176.600 -0.127 0.000 1.050 207 E CA 0.603 56.943 56.400 -0.100 0.000 0.896 207 E CB 0.733 30.362 29.700 -0.118 0.000 0.982 207 E HN 0.664 nan 8.360 nan 0.000 0.424 208 T N 1.148 115.608 114.554 -0.156 0.000 2.696 208 T HA 0.739 5.089 4.350 -0.000 0.000 0.291 208 T C -0.332 174.136 174.700 -0.388 0.000 1.095 208 T CA -0.173 61.799 62.100 -0.213 0.000 1.026 208 T CB 0.927 69.724 68.868 -0.120 0.000 1.390 208 T HN 0.483 nan 8.240 nan 0.000 0.513 209 G N 1.133 109.460 108.800 -0.787 0.000 2.511 209 G HA2 0.693 4.653 3.960 -0.000 0.000 0.316 209 G HA3 0.693 4.653 3.960 -0.000 0.000 0.316 209 G C -2.812 171.569 174.900 -0.864 0.000 1.210 209 G CA -1.377 42.907 45.100 -1.359 0.000 0.969 209 G HN 0.582 nan 8.290 nan 0.000 0.492 210 P HA 0.266 nan 4.420 nan 0.000 0.281 210 P C 0.716 178.152 177.300 0.227 0.000 1.249 210 P CA -0.434 62.674 63.100 0.014 0.000 0.810 210 P CB 1.799 33.551 31.700 0.086 0.000 1.008 211 V N -1.064 118.944 119.914 0.158 0.000 3.572 211 V HA 0.276 4.396 4.120 -0.000 0.000 0.260 211 V C 0.319 176.498 176.094 0.141 0.000 1.324 211 V CA 0.347 62.744 62.300 0.161 0.000 1.068 211 V CB -0.482 31.424 31.823 0.139 0.000 0.837 211 V HN 0.279 nan 8.190 nan 0.000 0.450 212 N N 0.514 119.297 118.700 0.139 0.000 2.482 212 N HA 0.140 4.880 4.740 -0.000 0.000 0.260 212 N C 1.161 176.768 175.510 0.161 0.000 1.236 212 N CA 0.700 53.842 53.050 0.153 0.000 0.938 212 N CB 1.490 40.056 38.487 0.133 0.000 1.128 212 N HN 0.501 nan 8.380 nan 0.000 0.448 213 C N 0.568 119.974 119.300 0.177 0.000 2.429 213 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 213 C C 2.581 177.727 174.990 0.260 0.000 1.262 213 C CA 0.652 59.811 59.018 0.236 0.000 1.733 213 C CB -1.430 26.426 27.740 0.193 0.000 2.010 213 C HN 0.835 nan 8.230 nan 0.000 0.483 214 A N 1.210 124.144 122.820 0.189 0.000 2.019 214 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 214 A C 2.371 180.031 177.584 0.127 0.000 1.164 214 A CA 1.885 54.012 52.037 0.150 0.000 0.644 214 A CB -1.109 17.954 19.000 0.105 0.000 0.805 214 A HN 0.593 nan 8.150 nan 0.000 0.449 215 G N -1.717 107.166 108.800 0.138 0.000 2.443 215 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 215 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 215 G C 1.356 176.378 174.900 0.203 0.000 1.131 215 G CA 1.344 46.536 45.100 0.153 0.000 0.775 215 G HN 0.522 nan 8.290 nan 0.000 0.547 216 C N -1.105 118.266 119.300 0.119 0.000 2.609 216 C HA 0.303 4.763 4.460 -0.000 0.000 0.305 216 C C 1.984 176.897 174.990 -0.128 0.000 1.319 216 C CA 0.036 59.066 59.018 0.021 0.000 1.793 216 C CB -0.396 27.224 27.740 -0.201 0.000 2.260 216 C HN 0.518 nan 8.230 nan 0.000 0.535 217 H N 0.165 119.243 119.070 0.012 0.000 2.740 217 H HA 0.322 4.878 4.556 -0.000 0.000 0.265 217 H C 1.082 176.326 175.328 -0.140 0.000 0.978 217 H CA 0.522 56.461 56.048 -0.183 0.000 1.198 217 H CB 0.074 29.652 29.762 -0.308 0.000 1.467 217 H HN 0.356 nan 8.280 nan 0.000 0.511 218 A N 2.702 125.547 122.820 0.042 0.000 2.450 218 A HA 0.216 4.536 4.320 -0.000 0.000 0.255 218 A C -1.379 176.164 177.584 -0.069 0.000 1.096 218 A CA -1.145 50.895 52.037 0.004 0.000 0.778 218 A CB 0.607 19.616 19.000 0.015 0.000 1.031 218 A HN -0.004 nan 8.150 nan 0.000 0.494 219 P HA -0.195 nan 4.420 nan 0.000 0.215 219 P C 1.229 178.452 177.300 -0.129 0.000 1.157 219 P CA 1.582 64.626 63.100 -0.093 0.000 0.868 219 P CB 0.114 31.784 31.700 -0.051 0.000 0.788 220 E N 0.493 120.635 120.200 -0.096 0.000 2.118 220 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 220 E C 1.966 178.458 176.600 -0.181 0.000 0.992 220 E CA 1.858 58.191 56.400 -0.111 0.000 0.804 220 E CB -1.661 28.000 29.700 -0.065 0.000 0.741 220 E HN 0.211 nan 8.360 nan 0.000 0.458 221 A N 1.494 124.198 122.820 -0.195 0.000 1.898 221 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 221 A C 2.269 179.402 177.584 -0.751 0.000 1.181 221 A CA 1.589 53.453 52.037 -0.288 0.000 0.620 221 A CB -0.537 18.385 19.000 -0.130 0.000 0.819 221 A HN 0.284 nan 8.150 nan 0.000 0.442 222 Q N -0.684 118.646 119.800 -0.783 0.000 2.124 222 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 222 Q C 2.361 177.854 176.000 -0.845 0.000 0.977 222 Q CA 1.217 56.275 55.803 -1.243 0.000 0.850 222 Q CB -0.384 28.070 28.738 -0.473 0.000 0.901 222 Q HN 0.687 nan 8.270 nan 0.000 0.429 223 A N 1.278 123.837 122.820 -0.434 0.000 2.024 223 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 223 A C 1.838 179.297 177.584 -0.208 0.000 1.164 223 A CA 1.409 53.305 52.037 -0.236 0.000 0.643 223 A CB -0.196 18.713 19.000 -0.150 0.000 0.806 223 A HN 0.167 nan 8.150 nan 0.000 0.451 224 K N -1.192 119.034 120.400 -0.289 0.000 2.243 224 K HA 0.137 4.457 4.320 -0.000 0.000 0.201 224 K C -0.294 176.300 176.600 -0.010 0.000 1.051 224 K CA -0.150 56.055 56.287 -0.136 0.000 0.970 224 K CB -0.120 32.317 32.500 -0.105 0.000 0.755 224 K HN 0.551 nan 8.250 nan 0.000 0.465 225 F N 2.873 122.805 119.950 -0.031 0.000 2.635 225 F HA -0.109 4.418 4.527 -0.000 0.000 0.379 225 F C 0.979 176.755 175.800 -0.040 0.000 1.094 225 F CA -0.285 57.691 58.000 -0.041 0.000 1.300 225 F CB 0.198 39.173 39.000 -0.040 0.000 1.035 225 F HN -0.042 nan 8.300 nan 0.000 0.581 226 K N 3.304 123.793 120.400 0.148 0.000 2.412 226 K HA 0.269 4.589 4.320 -0.000 0.000 0.281 226 K C -0.963 175.671 176.600 0.055 0.000 1.027 226 K CA -0.308 56.017 56.287 0.063 0.000 0.989 226 K CB 0.655 33.162 32.500 0.012 0.000 0.935 226 K HN 0.433 nan 8.250 nan 0.000 0.475 227 V N 4.515 124.459 119.914 0.050 0.000 2.630 227 V HA 0.343 4.463 4.120 -0.000 0.000 0.305 227 V C -0.536 175.581 176.094 0.038 0.000 1.046 227 V CA -0.900 61.428 62.300 0.046 0.000 0.934 227 V CB 1.902 33.754 31.823 0.048 0.000 1.003 227 V HN 0.548 nan 8.190 nan 0.000 0.451 228 V N 4.641 124.584 119.914 0.047 0.000 2.409 228 V HA 0.404 4.523 4.120 -0.000 0.000 0.290 228 V C 0.571 176.694 176.094 0.048 0.000 1.017 228 V CA -0.547 61.788 62.300 0.059 0.000 0.841 228 V CB 1.490 33.376 31.823 0.106 0.000 1.003 228 V HN 0.800 nan 8.190 nan 0.000 0.426 229 R N 2.645 123.163 120.500 0.030 0.000 2.310 229 R HA 0.104 4.444 4.340 -0.000 0.000 0.202 229 R C 1.258 177.557 176.300 -0.002 0.000 0.933 229 R CA 0.411 56.519 56.100 0.013 0.000 1.054 229 R CB 0.012 30.317 30.300 0.007 0.000 0.985 229 R HN 0.791 nan 8.270 nan 0.000 0.489 230 E N 0.453 120.657 120.200 0.007 0.000 2.424 230 E HA 0.047 4.397 4.350 -0.000 0.000 0.237 230 E C -0.912 175.638 176.600 -0.084 0.000 1.381 230 E CA -0.130 56.261 56.400 -0.014 0.000 1.587 230 E CB 0.114 29.831 29.700 0.030 0.000 1.398 230 E HN -0.044 nan 8.360 nan 0.000 0.439 231 V N 3.354 123.207 119.914 -0.101 0.000 2.353 231 V HA 0.217 4.337 4.120 -0.000 0.000 0.264 231 V C -1.770 174.166 176.094 -0.263 0.000 1.049 231 V CA -1.517 60.657 62.300 -0.211 0.000 0.896 231 V CB 0.161 31.931 31.823 -0.090 0.000 1.025 231 V HN 0.380 nan 8.190 nan 0.000 0.475 232 P HA 0.151 nan 4.420 nan 0.000 0.270 232 P C 0.052 177.248 177.300 -0.174 0.000 1.227 232 P CA -0.607 62.321 63.100 -0.286 0.000 0.788 232 P CB 0.497 31.983 31.700 -0.356 0.000 0.926 233 R N 1.261 121.705 120.500 -0.094 0.000 2.421 233 R HA 0.114 4.454 4.340 -0.000 0.000 0.305 233 R C -0.350 175.938 176.300 -0.020 0.000 1.039 233 R CA -0.440 55.635 56.100 -0.041 0.000 1.003 233 R CB -0.374 29.917 30.300 -0.015 0.000 0.959 233 R HN 0.305 nan 8.270 nan 0.000 0.427 234 L N 5.061 126.281 121.223 -0.005 0.000 2.361 234 L HA 0.199 4.538 4.340 -0.000 0.000 0.278 234 L C -0.972 175.913 176.870 0.026 0.000 1.113 234 L CA 0.435 55.285 54.840 0.017 0.000 0.849 234 L CB 0.959 42.999 42.059 -0.032 0.000 1.155 234 L HN 0.637 nan 8.230 nan 0.000 0.452 235 D N 5.001 125.428 120.400 0.045 0.000 2.473 235 D HA 0.374 5.014 4.640 -0.000 0.000 0.253 235 D C -0.044 176.282 176.300 0.044 0.000 1.233 235 D CA -0.515 53.508 54.000 0.038 0.000 0.908 235 D CB 0.996 41.817 40.800 0.035 0.000 1.170 235 D HN 0.652 nan 8.370 nan 0.000 0.558 236 R N 1.894 122.406 120.500 0.020 0.000 1.961 236 R HA 0.661 5.000 4.340 -0.000 0.000 0.114 236 R C 1.159 177.455 176.300 -0.007 0.000 1.571 236 R CA -0.716 55.394 56.100 0.016 0.000 1.654 236 R CB -0.095 30.196 30.300 -0.015 0.000 1.262 236 R HN 0.252 nan 8.270 nan 0.000 0.547 237 G N 1.866 110.645 108.800 -0.035 0.000 4.222 237 G HA2 0.032 3.992 3.960 -0.000 0.000 0.301 237 G HA3 0.032 3.992 3.960 -0.000 0.000 0.301 237 G C -0.063 174.799 174.900 -0.063 0.000 1.171 237 G CA -0.451 44.625 45.100 -0.039 0.000 0.937 237 G HN 0.363 nan 8.290 nan 0.000 0.557 238 Q N 1.158 120.909 119.800 -0.081 0.000 2.474 238 Q HA 0.198 4.538 4.340 -0.000 0.000 0.256 238 Q C -2.359 173.555 176.000 -0.144 0.000 1.048 238 Q CA -0.960 54.749 55.803 -0.158 0.000 0.922 238 Q CB 0.521 29.137 28.738 -0.204 0.000 1.288 238 Q HN 0.153 nan 8.270 nan 0.000 0.484 239 P HA 0.123 nan 4.420 nan 0.000 0.277 239 P C -0.512 176.749 177.300 -0.066 0.000 1.240 239 P CA -0.280 62.759 63.100 -0.102 0.000 0.798 239 P CB 0.731 32.386 31.700 -0.075 0.000 0.979 240 D N 0.384 120.780 120.400 -0.008 0.000 2.194 240 D HA 0.077 4.717 4.640 -0.000 0.000 0.204 240 D C 0.646 176.965 176.300 0.032 0.000 0.964 240 D CA 1.139 55.154 54.000 0.024 0.000 0.846 240 D CB -0.023 40.782 40.800 0.009 0.000 0.962 240 D HN 0.484 nan 8.370 nan 0.000 0.490 241 A N 0.029 122.865 122.820 0.026 0.000 2.343 241 A HA 0.744 5.064 4.320 -0.000 0.000 0.308 241 A C -0.779 176.849 177.584 0.074 0.000 1.092 241 A CA -0.508 51.553 52.037 0.039 0.000 0.751 241 A CB 1.608 20.622 19.000 0.022 0.000 1.203 241 A HN 0.072 nan 8.150 nan 0.000 0.452 242 A N 1.610 124.519 122.820 0.148 0.000 2.355 242 A HA 0.766 5.086 4.320 -0.000 0.000 0.324 242 A C -1.135 176.545 177.584 0.160 0.000 1.117 242 A CA -0.505 51.635 52.037 0.171 0.000 0.785 242 A CB 1.172 20.332 19.000 0.267 0.000 1.254 242 A HN 1.554 nan 8.150 nan 0.000 0.453 243 L N 3.140 124.428 121.223 0.108 0.000 2.324 243 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 243 L C -0.893 176.018 176.870 0.067 0.000 1.012 243 L CA -0.221 54.671 54.840 0.088 0.000 0.859 243 L CB 0.295 42.403 42.059 0.081 0.000 1.224 243 L HN 0.562 nan 8.230 nan 0.000 0.429 244 I N 5.560 126.157 120.570 0.045 0.000 2.396 244 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 244 I C -0.451 175.678 176.117 0.020 0.000 0.999 244 I CA -0.502 60.801 61.300 0.006 0.000 1.310 244 I CB 1.159 39.119 38.000 -0.066 0.000 1.404 244 I HN 0.469 nan 8.210 nan 0.000 0.496 245 L N 6.445 127.685 121.223 0.028 0.000 2.371 245 L HA 0.492 4.832 4.340 -0.000 0.000 0.262 245 L C -2.489 174.413 176.870 0.054 0.000 1.006 245 L CA -1.857 53.014 54.840 0.052 0.000 0.818 245 L CB 2.426 44.519 42.059 0.057 0.000 1.354 245 L HN 0.356 nan 8.230 nan 0.000 0.415 246 P HA 0.120 nan 4.420 nan 0.000 0.271 246 P C -0.715 176.620 177.300 0.059 0.000 1.380 246 P CA -0.087 63.056 63.100 0.071 0.000 0.992 246 P CB 0.416 32.164 31.700 0.079 0.000 1.230 247 V N 7.772 127.717 119.914 0.053 0.000 2.383 247 V HA 0.147 4.267 4.120 -0.000 0.000 0.275 247 V C -0.868 175.253 176.094 0.045 0.000 1.036 247 V CA -1.478 60.849 62.300 0.045 0.000 0.889 247 V CB 1.393 33.238 31.823 0.038 0.000 0.985 247 V HN 0.368 nan 8.190 nan 0.000 0.459 248 P HA 0.038 nan 4.420 nan 0.000 0.214 248 P C 0.660 177.983 177.300 0.037 0.000 1.162 248 P CA 1.535 64.659 63.100 0.039 0.000 0.874 248 P CB 0.292 32.012 31.700 0.033 0.000 0.784 249 G N 0.126 108.943 108.800 0.028 0.000 2.911 249 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 249 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 249 G C 0.428 175.341 174.900 0.021 0.000 1.136 249 G CA -0.079 45.035 45.100 0.023 0.000 0.764 249 G HN 0.160 nan 8.290 nan 0.000 0.626 250 K N -0.157 120.251 120.400 0.014 0.000 2.108 250 K HA -0.218 4.101 4.320 -0.000 0.000 0.219 250 K C 0.682 177.292 176.600 0.017 0.000 1.054 250 K CA 2.259 58.553 56.287 0.012 0.000 0.945 250 K CB -0.106 32.398 32.500 0.006 0.000 0.728 250 K HN 0.612 nan 8.250 nan 0.000 0.462 251 D N -0.291 120.123 120.400 0.025 0.000 2.772 251 D HA 0.248 4.888 4.640 -0.000 0.000 0.273 251 D C -1.135 175.187 176.300 0.035 0.000 1.233 251 D CA 0.080 54.098 54.000 0.030 0.000 0.984 251 D CB 0.993 41.816 40.800 0.038 0.000 1.000 251 D HN 0.170 nan 8.370 nan 0.000 0.514 252 A N 1.780 124.617 122.820 0.029 0.000 2.411 252 A HA 0.496 4.815 4.320 -0.000 0.000 0.285 252 A C -1.830 175.767 177.584 0.022 0.000 1.129 252 A CA -1.224 50.831 52.037 0.029 0.000 0.736 252 A CB 1.609 20.629 19.000 0.033 0.000 1.186 252 A HN -0.045 nan 8.150 nan 0.000 0.445 253 P HA -0.239 nan 4.420 nan 0.000 0.219 253 P C 1.418 178.726 177.300 0.014 0.000 1.151 253 P CA 1.520 64.629 63.100 0.014 0.000 0.850 253 P CB 0.289 31.996 31.700 0.012 0.000 0.784 254 R N -1.793 118.716 120.500 0.016 0.000 2.056 254 R HA 0.085 4.425 4.340 -0.000 0.000 0.215 254 R C 0.726 177.035 176.300 0.016 0.000 1.205 254 R CA 0.658 56.767 56.100 0.015 0.000 1.020 254 R CB -0.407 29.903 30.300 0.017 0.000 0.911 254 R HN 0.076 nan 8.270 nan 0.000 0.451 255 E N 0.440 120.651 120.200 0.019 0.000 4.027 255 E HA -0.146 4.204 4.350 -0.000 0.000 0.338 255 E C 0.301 176.915 176.600 0.023 0.000 0.738 255 E CA 0.693 57.105 56.400 0.020 0.000 1.334 255 E CB -2.033 27.677 29.700 0.016 0.000 1.687 255 E HN 0.435 nan 8.360 nan 0.000 0.407 256 M N 1.082 120.696 119.600 0.024 0.000 2.207 256 M HA -0.104 4.375 4.480 -0.000 0.000 0.392 256 M C 0.943 177.262 176.300 0.032 0.000 1.286 256 M CA 1.028 56.344 55.300 0.026 0.000 0.828 256 M CB 0.474 33.090 32.600 0.025 0.000 1.903 256 M HN -0.185 nan 8.290 nan 0.000 0.499 257 K N 4.446 124.866 120.400 0.034 0.000 1.981 257 K HA 0.129 4.449 4.320 -0.000 0.000 0.227 257 K C 1.236 177.865 176.600 0.048 0.000 1.030 257 K CA 1.701 58.014 56.287 0.043 0.000 1.042 257 K CB -1.118 31.411 32.500 0.047 0.000 0.749 257 K HN 0.994 nan 8.250 nan 0.000 0.445 258 G N -2.013 106.815 108.800 0.047 0.000 2.694 258 G HA2 0.287 4.247 3.960 -0.000 0.000 0.246 258 G HA3 0.287 4.247 3.960 -0.000 0.000 0.246 258 G C 0.028 174.947 174.900 0.032 0.000 1.205 258 G CA 0.432 45.561 45.100 0.048 0.000 0.891 258 G HN 0.304 nan 8.290 nan 0.000 0.515 259 T N -3.195 111.372 114.554 0.022 0.000 3.028 259 T HA 0.343 4.693 4.350 -0.000 0.000 0.262 259 T C 0.540 175.222 174.700 -0.029 0.000 0.916 259 T CA 0.231 62.328 62.100 -0.004 0.000 0.873 259 T CB 0.202 69.060 68.868 -0.016 0.000 1.232 259 T HN 0.278 nan 8.240 nan 0.000 0.529 260 M N 1.746 121.328 119.600 -0.030 0.000 2.705 260 M HA 0.579 5.059 4.480 -0.000 0.000 0.311 260 M C -0.185 176.140 176.300 0.043 0.000 1.214 260 M CA -0.743 54.510 55.300 -0.078 0.000 0.920 260 M CB 1.804 34.225 32.600 -0.298 0.000 1.687 260 M HN 0.058 nan 8.290 nan 0.000 0.481 261 K N 1.767 122.208 120.400 0.068 0.000 2.276 261 K HA 0.250 4.570 4.320 -0.000 0.000 0.259 261 K C -2.176 174.548 176.600 0.208 0.000 1.001 261 K CA -1.066 55.286 56.287 0.109 0.000 0.927 261 K CB -0.179 32.366 32.500 0.076 0.000 0.969 261 K HN 0.383 nan 8.250 nan 0.000 0.490 262 P HA 0.073 nan 4.420 nan 0.000 0.277 262 P C -1.028 176.300 177.300 0.047 0.000 1.271 262 P CA -0.429 62.733 63.100 0.103 0.000 0.795 262 P CB 0.885 32.631 31.700 0.077 0.000 1.101 263 V N -0.857 119.056 119.914 -0.002 0.000 2.443 263 V HA 0.669 4.788 4.120 -0.000 0.000 0.293 263 V C -0.348 175.761 176.094 0.026 0.000 1.021 263 V CA -0.828 61.447 62.300 -0.041 0.000 0.848 263 V CB 0.643 32.357 31.823 -0.181 0.000 0.998 263 V HN 0.785 nan 8.190 nan 0.000 0.424 264 A N 6.201 129.051 122.820 0.049 0.000 2.407 264 A HA 0.767 5.087 4.320 -0.000 0.000 0.248 264 A C -0.840 176.854 177.584 0.182 0.000 1.082 264 A CA -0.159 51.936 52.037 0.096 0.000 0.785 264 A CB 0.454 19.488 19.000 0.057 0.000 1.020 264 A HN 1.523 nan 8.150 nan 0.000 0.489 265 F N 1.307 121.266 119.950 0.015 0.000 2.573 265 F HA 0.346 4.873 4.527 -0.000 0.000 0.316 265 F C -0.746 175.102 175.800 0.080 0.000 1.148 265 F CA -1.258 56.755 58.000 0.022 0.000 0.940 265 F CB 1.902 40.889 39.000 -0.021 0.000 1.214 265 F HN 0.539 nan 8.300 nan 0.000 0.448 266 D N 4.841 124.959 120.400 -0.470 0.000 2.508 266 D HA 0.025 4.665 4.640 -0.000 0.000 0.224 266 D C 1.328 177.286 176.300 -0.570 0.000 1.171 266 D CA 0.521 54.312 54.000 -0.347 0.000 1.006 266 D CB -0.151 40.559 40.800 -0.150 0.000 1.073 266 D HN 0.708 nan 8.370 nan 0.000 0.513 267 H N 3.052 121.781 119.070 -0.568 0.000 2.352 267 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 267 H C 1.713 176.965 175.328 -0.128 0.000 1.097 267 H CA 1.402 57.240 56.048 -0.349 0.000 1.311 267 H CB 0.555 30.304 29.762 -0.022 0.000 1.377 267 H HN 0.363 nan 8.280 nan 0.000 0.504 268 K N 0.184 120.615 120.400 0.052 0.000 2.057 268 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 268 K C 2.290 178.869 176.600 -0.035 0.000 1.049 268 K CA 1.035 57.347 56.287 0.041 0.000 0.931 268 K CB -0.068 32.444 32.500 0.020 0.000 0.714 268 K HN 0.230 nan 8.250 nan 0.000 0.440 269 A N 0.327 123.093 122.820 -0.089 0.000 1.930 269 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 269 A C 1.670 179.154 177.584 -0.167 0.000 1.175 269 A CA 1.547 53.507 52.037 -0.129 0.000 0.627 269 A CB -0.739 18.164 19.000 -0.161 0.000 0.815 269 A HN 0.435 nan 8.150 nan 0.000 0.443 270 H N -0.340 118.604 119.070 -0.210 0.000 2.389 270 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 270 H C 2.070 177.332 175.328 -0.110 0.000 1.081 270 H CA 1.695 57.650 56.048 -0.155 0.000 1.345 270 H CB -0.035 29.627 29.762 -0.166 0.000 1.393 270 H HN 0.635 nan 8.280 nan 0.000 0.520 271 E N 0.167 120.348 120.200 -0.032 0.000 2.070 271 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 271 E C 2.333 178.928 176.600 -0.008 0.000 1.004 271 E CA 1.083 57.480 56.400 -0.004 0.000 0.805 271 E CB -0.149 29.573 29.700 0.037 0.000 0.744 271 E HN 0.528 nan 8.360 nan 0.000 0.451 272 A N 0.846 123.648 122.820 -0.030 0.000 2.067 272 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 272 A C 1.801 179.360 177.584 -0.042 0.000 1.158 272 A CA 1.067 53.081 52.037 -0.038 0.000 0.661 272 A CB -0.023 18.947 19.000 -0.050 0.000 0.801 272 A HN -0.030 nan 8.150 nan 0.000 0.452 273 K N -0.614 119.754 120.400 -0.053 0.000 2.361 273 K HA 0.331 4.651 4.320 -0.000 0.000 0.194 273 K C 0.773 177.368 176.600 -0.008 0.000 1.032 273 K CA 0.681 56.941 56.287 -0.046 0.000 1.048 273 K CB 0.112 32.560 32.500 -0.087 0.000 0.842 273 K HN 0.455 nan 8.250 nan 0.000 0.526 274 A N 1.176 124.004 122.820 0.013 0.000 2.248 274 A HA 0.341 4.661 4.320 -0.000 0.000 0.316 274 A C 0.601 178.205 177.584 0.034 0.000 1.101 274 A CA -0.470 51.587 52.037 0.034 0.000 0.875 274 A CB 0.443 19.475 19.000 0.054 0.000 1.207 274 A HN 0.035 nan 8.150 nan 0.000 0.504 275 N N -0.016 118.711 118.700 0.044 0.000 2.353 275 N HA 0.122 4.862 4.740 -0.000 0.000 0.185 275 N C -0.817 174.732 175.510 0.066 0.000 1.098 275 N CA 1.026 54.106 53.050 0.051 0.000 0.872 275 N CB 0.105 38.624 38.487 0.054 0.000 0.970 275 N HN 0.810 nan 8.380 nan 0.000 0.467 276 D N -3.021 117.420 120.400 0.069 0.000 2.827 276 D HA 0.097 4.737 4.640 -0.000 0.000 0.336 276 D C 0.147 176.503 176.300 0.093 0.000 1.374 276 D CA -0.593 53.455 54.000 0.080 0.000 0.794 276 D CB 0.128 40.989 40.800 0.102 0.000 1.364 276 D HN -0.171 nan 8.370 nan 0.000 0.464 277 C N -0.760 118.607 119.300 0.110 0.000 2.492 277 C HA 0.214 4.674 4.460 -0.000 0.000 0.279 277 C C 2.411 177.531 174.990 0.217 0.000 1.335 277 C CA 0.480 59.610 59.018 0.187 0.000 1.734 277 C CB -1.004 26.845 27.740 0.182 0.000 2.027 277 C HN 0.542 nan 8.230 nan 0.000 0.496 278 R N 1.048 121.644 120.500 0.160 0.000 2.120 278 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 278 R C 2.076 178.452 176.300 0.126 0.000 1.123 278 R CA 1.684 57.874 56.100 0.151 0.000 0.975 278 R CB -0.459 29.914 30.300 0.122 0.000 0.866 278 R HN 0.527 nan 8.270 nan 0.000 0.446 279 T N -0.223 114.386 114.554 0.093 0.000 2.685 279 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 279 T C 1.870 176.591 174.700 0.035 0.000 1.034 279 T CA 1.686 63.823 62.100 0.061 0.000 1.149 279 T CB -0.282 68.610 68.868 0.041 0.000 0.860 279 T HN 0.431 nan 8.240 nan 0.000 0.449 280 C N 0.067 119.354 119.300 -0.022 0.000 2.564 280 C HA 0.083 4.543 4.460 -0.000 0.000 0.281 280 C C 1.431 176.356 174.990 -0.108 0.000 1.314 280 C CA -0.481 58.457 59.018 -0.134 0.000 1.706 280 C CB -0.842 26.706 27.740 -0.320 0.000 2.109 280 C HN 0.568 nan 8.230 nan 0.000 0.502 281 H N 2.787 121.897 119.070 0.068 0.000 2.998 281 H HA 0.058 4.614 4.556 -0.000 0.000 0.241 281 H C 1.414 176.731 175.328 -0.018 0.000 1.852 281 H CA 0.288 56.337 56.048 0.002 0.000 1.419 281 H CB -0.673 29.090 29.762 0.003 0.000 1.793 281 H HN 0.732 nan 8.280 nan 0.000 0.553 282 H N -0.508 118.611 119.070 0.082 0.000 2.456 282 H HA -0.060 4.496 4.556 -0.000 0.000 0.296 282 H C 1.023 176.391 175.328 0.066 0.000 1.079 282 H CA 0.886 56.972 56.048 0.065 0.000 1.322 282 H CB -0.116 29.670 29.762 0.040 0.000 1.388 282 H HN 0.265 nan 8.280 nan 0.000 0.538 283 V N 0.702 120.423 119.914 -0.323 0.000 2.627 283 V HA 0.115 4.235 4.120 -0.000 0.000 0.239 283 V C 1.003 177.051 176.094 -0.077 0.000 1.077 283 V CA 1.114 63.324 62.300 -0.151 0.000 1.103 283 V CB 0.007 31.716 31.823 -0.190 0.000 0.802 283 V HN 0.489 nan 8.190 nan 0.000 0.482 284 R N -0.781 119.672 120.500 -0.079 0.000 2.692 284 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 284 R C -1.345 174.923 176.300 -0.054 0.000 1.030 284 R CA -0.919 55.149 56.100 -0.052 0.000 0.882 284 R CB 1.108 31.369 30.300 -0.065 0.000 1.250 284 R HN 0.032 nan 8.270 nan 0.000 0.465 285 I N 1.868 122.359 120.570 -0.131 0.000 2.598 285 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 285 I C -0.210 175.789 176.117 -0.196 0.000 1.140 285 I CA 0.853 61.951 61.300 -0.338 0.000 1.420 285 I CB 0.246 38.041 38.000 -0.341 0.000 1.387 285 I HN 0.739 nan 8.210 nan 0.000 0.553 286 D N 2.995 123.309 120.400 -0.143 0.000 2.930 286 D HA 0.058 4.698 4.640 -0.000 0.000 0.337 286 D C -0.533 175.792 176.300 0.041 0.000 1.392 286 D CA -0.188 53.783 54.000 -0.049 0.000 0.760 286 D CB 0.675 41.453 40.800 -0.038 0.000 1.343 286 D HN 0.554 nan 8.370 nan 0.000 0.460 287 T N -1.442 113.131 114.554 0.032 0.000 2.667 287 T HA 0.295 4.645 4.350 -0.000 0.000 0.305 287 T C 1.504 176.247 174.700 0.071 0.000 1.022 287 T CA 0.172 62.306 62.100 0.057 0.000 0.995 287 T CB 0.291 69.176 68.868 0.029 0.000 1.026 287 T HN 0.491 nan 8.240 nan 0.000 0.527 288 C N 0.487 119.825 119.300 0.063 0.000 2.551 288 C HA 0.099 4.559 4.460 -0.000 0.000 0.277 288 C C 3.052 178.108 174.990 0.109 0.000 1.349 288 C CA 0.517 59.594 59.018 0.099 0.000 1.750 288 C CB -1.414 26.353 27.740 0.045 0.000 2.058 288 C HN 1.081 nan 8.230 nan 0.000 0.518 289 T N -0.134 114.455 114.554 0.059 0.000 3.035 289 T HA 0.018 4.367 4.350 -0.000 0.000 0.268 289 T C 1.815 176.527 174.700 0.021 0.000 1.109 289 T CA 1.232 63.363 62.100 0.051 0.000 1.119 289 T CB -0.301 68.589 68.868 0.036 0.000 0.900 289 T HN 0.462 nan 8.240 nan 0.000 0.503 290 A N 0.302 123.122 122.820 0.000 0.000 2.024 290 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 290 A C 2.449 179.997 177.584 -0.061 0.000 1.164 290 A CA 1.485 53.505 52.037 -0.028 0.000 0.643 290 A CB -1.006 17.972 19.000 -0.036 0.000 0.806 290 A HN 0.759 nan 8.150 nan 0.000 0.451 291 C N -3.054 116.190 119.300 -0.094 0.000 2.544 291 C HA 0.264 4.724 4.460 -0.000 0.000 0.475 291 C C 0.767 175.646 174.990 -0.186 0.000 1.360 291 C CA -0.653 58.251 59.018 -0.190 0.000 2.555 291 C CB -0.694 26.849 27.740 -0.329 0.000 3.012 291 C HN 0.577 nan 8.230 nan 0.000 0.552 292 H N 3.118 122.181 119.070 -0.012 0.000 3.118 292 H HA 0.248 4.804 4.556 -0.000 0.000 0.266 292 H C 0.529 175.863 175.328 0.010 0.000 1.465 292 H CA 0.558 56.608 56.048 0.004 0.000 1.460 292 H CB 0.052 29.819 29.762 0.008 0.000 1.661 292 H HN 0.570 nan 8.280 nan 0.000 0.516 293 T N -2.140 112.474 114.554 0.100 0.000 2.852 293 T HA 0.169 4.519 4.350 -0.000 0.000 0.281 293 T C 1.897 176.653 174.700 0.093 0.000 0.993 293 T CA -0.801 61.347 62.100 0.080 0.000 0.933 293 T CB 0.738 69.640 68.868 0.058 0.000 1.187 293 T HN 0.128 nan 8.240 nan 0.000 0.559 294 V N 1.533 121.494 119.914 0.077 0.000 2.250 294 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 294 V C 2.454 178.599 176.094 0.085 0.000 1.060 294 V CA 2.104 64.451 62.300 0.078 0.000 1.030 294 V CB -0.858 31.004 31.823 0.064 0.000 0.643 294 V HN 0.812 nan 8.190 nan 0.000 0.445 295 N N -0.355 118.397 118.700 0.087 0.000 2.353 295 N HA 0.212 4.952 4.740 -0.000 0.000 0.185 295 N C 0.849 176.448 175.510 0.149 0.000 1.098 295 N CA 0.970 54.080 53.050 0.100 0.000 0.872 295 N CB 0.908 39.445 38.487 0.084 0.000 0.970 295 N HN 0.608 nan 8.380 nan 0.000 0.467 296 G N -0.040 108.847 108.800 0.145 0.000 2.699 296 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.686 296 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.686 296 G C -0.840 174.154 174.900 0.157 0.000 1.301 296 G CA -0.601 44.600 45.100 0.168 0.000 0.816 296 G HN 0.133 nan 8.290 nan 0.000 0.595 297 T N -0.477 114.054 114.554 -0.038 0.000 2.853 297 T HA 0.704 5.054 4.350 -0.000 0.000 0.311 297 T C 1.347 175.598 174.700 -0.749 0.000 1.307 297 T CA 0.502 62.474 62.100 -0.212 0.000 1.019 297 T CB 1.617 70.396 68.868 -0.148 0.000 1.264 297 T HN 1.968 nan 8.240 nan 0.000 0.497 298 A N 0.756 123.114 122.820 -0.771 0.000 2.015 298 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 298 A C 1.715 179.019 177.584 -0.467 0.000 1.163 298 A CA 1.679 53.200 52.037 -0.860 0.000 0.646 298 A CB -0.433 18.334 19.000 -0.389 0.000 0.806 298 A HN 0.791 nan 8.150 nan 0.000 0.448 299 D N 0.448 120.652 120.400 -0.328 0.000 2.144 299 D HA -0.048 4.592 4.640 -0.000 0.000 0.200 299 D C 1.620 177.756 176.300 -0.273 0.000 0.978 299 D CA 1.290 55.146 54.000 -0.241 0.000 0.833 299 D CB -0.252 40.439 40.800 -0.182 0.000 0.961 299 D HN 0.561 nan 8.370 nan 0.000 0.470 300 S N 0.040 115.534 115.700 -0.343 0.000 2.632 300 S HA 0.276 4.746 4.470 -0.000 0.000 0.267 300 S C 0.495 174.939 174.600 -0.258 0.000 1.193 300 S CA -0.632 57.366 58.200 -0.337 0.000 1.003 300 S CB 0.941 63.904 63.200 -0.396 0.000 1.073 300 S HN -0.085 nan 8.310 nan 0.000 0.553 301 K N 0.482 120.813 120.400 -0.115 0.000 3.045 301 K HA 0.336 4.656 4.320 -0.000 0.000 0.214 301 K C -1.118 175.482 176.600 0.000 0.000 1.213 301 K CA -0.317 55.883 56.287 -0.146 0.000 1.111 301 K CB -0.674 31.824 32.500 -0.002 0.000 1.454 301 K HN 0.635 nan 8.250 nan 0.000 0.498 302 F N -1.376 118.585 119.950 0.018 0.000 2.953 302 F HA -0.264 4.263 4.527 -0.000 0.000 0.292 302 F C 0.355 176.192 175.800 0.063 0.000 0.747 302 F CA -0.059 57.960 58.000 0.032 0.000 1.222 302 F CB -1.830 37.184 39.000 0.023 0.000 1.457 302 F HN 0.043 nan 8.300 nan 0.000 0.383 303 V N 2.855 122.878 119.914 0.182 0.000 2.415 303 V HA 0.064 4.184 4.120 -0.000 0.000 0.267 303 V C 0.764 177.025 176.094 0.277 0.000 1.042 303 V CA -0.085 62.347 62.300 0.220 0.000 1.000 303 V CB 0.817 32.792 31.823 0.253 0.000 1.015 303 V HN 0.279 nan 8.190 nan 0.000 0.478 304 Q N 4.351 124.264 119.800 0.188 0.000 2.354 304 Q HA 0.239 4.579 4.340 -0.000 0.000 0.244 304 Q C 1.123 177.195 176.000 0.119 0.000 0.969 304 Q CA -0.658 55.241 55.803 0.160 0.000 0.885 304 Q CB 1.054 29.865 28.738 0.121 0.000 1.241 304 Q HN 0.509 nan 8.270 nan 0.000 0.461 305 L N 1.704 122.996 121.223 0.115 0.000 2.081 305 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 305 L C 2.309 179.202 176.870 0.037 0.000 1.080 305 L CA 2.268 57.143 54.840 0.058 0.000 0.754 305 L CB -0.554 41.549 42.059 0.073 0.000 0.893 305 L HN 0.869 nan 8.230 nan 0.000 0.433 306 E N -0.684 119.577 120.200 0.102 0.000 2.110 306 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 306 E C 2.030 178.719 176.600 0.149 0.000 0.988 306 E CA 1.179 57.697 56.400 0.196 0.000 0.804 306 E CB -0.418 29.394 29.700 0.187 0.000 0.745 306 E HN 0.363 nan 8.360 nan 0.000 0.458 307 K N 1.379 121.812 120.400 0.055 0.000 2.057 307 K HA 0.081 4.401 4.320 -0.000 0.000 0.206 307 K C 2.117 178.663 176.600 -0.089 0.000 1.050 307 K CA 1.471 57.765 56.287 0.012 0.000 0.935 307 K CB -0.745 31.766 32.500 0.018 0.000 0.715 307 K HN 0.181 nan 8.250 nan 0.000 0.439 308 A N 0.062 122.763 122.820 -0.199 0.000 1.978 308 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 308 A C 1.850 179.248 177.584 -0.311 0.000 1.170 308 A CA 1.674 53.481 52.037 -0.382 0.000 0.636 308 A CB -0.316 18.225 19.000 -0.765 0.000 0.810 308 A HN 0.222 nan 8.150 nan 0.000 0.448 309 M N -2.254 117.171 119.600 -0.293 0.000 2.514 309 M HA 0.147 4.627 4.480 -0.000 0.000 0.258 309 M C 0.851 176.856 176.300 -0.491 0.000 1.159 309 M CA 0.972 56.002 55.300 -0.449 0.000 1.116 309 M CB -0.661 31.604 32.600 -0.560 0.000 1.333 309 M HN 0.612 nan 8.290 nan 0.000 0.487 310 H N -1.366 117.648 119.070 -0.092 0.000 3.058 310 H HA 0.247 4.803 4.556 -0.000 0.000 0.266 310 H C 0.437 175.728 175.328 -0.061 0.000 1.135 310 H CA -0.244 55.769 56.048 -0.058 0.000 1.174 310 H CB 0.742 30.499 29.762 -0.009 0.000 1.581 310 H HN 0.292 nan 8.280 nan 0.000 0.553 311 Q N 2.932 122.739 119.800 0.011 0.000 2.255 311 Q HA 0.006 4.346 4.340 -0.000 0.000 0.280 311 Q C -1.727 174.260 176.000 -0.021 0.000 1.068 311 Q CA -1.480 54.319 55.803 -0.007 0.000 0.911 311 Q CB 0.991 29.705 28.738 -0.040 0.000 1.157 311 Q HN 0.140 nan 8.270 nan 0.000 0.380 312 P HA -0.154 nan 4.420 nan 0.000 0.219 312 P C -0.318 176.973 177.300 -0.015 0.000 1.146 312 P CA 1.354 64.451 63.100 -0.004 0.000 0.808 312 P CB 0.224 31.928 31.700 0.006 0.000 0.779 313 D N -2.635 117.753 120.400 -0.021 0.000 2.623 313 D HA 0.135 4.775 4.640 -0.000 0.000 0.252 313 D C -0.275 176.004 176.300 -0.034 0.000 1.294 313 D CA -0.300 53.688 54.000 -0.021 0.000 0.824 313 D CB -0.300 40.493 40.800 -0.011 0.000 1.070 313 D HN -0.114 nan 8.370 nan 0.000 0.487 314 S N 0.106 115.774 115.700 -0.053 0.000 2.532 314 S HA 0.471 4.941 4.470 -0.000 0.000 0.301 314 S C 0.640 175.194 174.600 -0.077 0.000 1.083 314 S CA -0.633 57.524 58.200 -0.072 0.000 1.025 314 S CB 1.547 64.685 63.200 -0.103 0.000 1.056 314 S HN 0.084 nan 8.310 nan 0.000 0.494 315 M N 3.795 123.353 119.600 -0.069 0.000 2.506 315 M HA 0.300 4.780 4.480 -0.000 0.000 0.260 315 M C 1.561 177.812 176.300 -0.082 0.000 1.104 315 M CA 1.263 56.528 55.300 -0.058 0.000 1.112 315 M CB -0.099 32.483 32.600 -0.030 0.000 1.401 315 M HN 0.709 nan 8.290 nan 0.000 0.473 316 R N -0.191 120.242 120.500 -0.112 0.000 2.193 316 R HA 0.092 4.432 4.340 -0.000 0.000 0.213 316 R C 0.770 176.962 176.300 -0.180 0.000 1.055 316 R CA 0.770 56.791 56.100 -0.131 0.000 0.995 316 R CB -0.123 30.073 30.300 -0.173 0.000 0.893 316 R HN 0.486 nan 8.270 nan 0.000 0.459 317 S N -1.321 114.262 115.700 -0.195 0.000 2.654 317 S HA 0.114 4.584 4.470 -0.000 0.000 0.283 317 S C 1.399 175.816 174.600 -0.304 0.000 1.180 317 S CA -1.102 56.949 58.200 -0.249 0.000 1.021 317 S CB 1.664 64.735 63.200 -0.216 0.000 1.018 317 S HN 0.215 nan 8.310 nan 0.000 0.532 318 C N 1.332 120.398 119.300 -0.390 0.000 2.413 318 C HA -0.070 4.390 4.460 -0.000 0.000 0.278 318 C C 2.692 177.311 174.990 -0.619 0.000 1.224 318 C CA 0.587 59.274 59.018 -0.551 0.000 1.732 318 C CB -1.879 25.593 27.740 -0.447 0.000 2.050 318 C HN 0.794 nan 8.230 nan 0.000 0.463 319 V N 1.862 121.592 119.914 -0.308 0.000 2.392 319 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 319 V C 2.684 178.702 176.094 -0.127 0.000 1.059 319 V CA 2.453 64.662 62.300 -0.151 0.000 1.051 319 V CB -1.641 30.186 31.823 0.007 0.000 0.658 319 V HN 0.715 nan 8.190 nan 0.000 0.455 320 G N -1.602 107.115 108.800 -0.138 0.000 2.404 320 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.214 320 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.214 320 G C 1.882 176.736 174.900 -0.077 0.000 1.189 320 G CA 0.993 46.040 45.100 -0.088 0.000 0.789 320 G HN 0.506 nan 8.290 nan 0.000 0.533 321 C N 0.477 119.709 119.300 -0.115 0.000 2.401 321 C HA -0.089 4.371 4.460 -0.000 0.000 0.276 321 C C 2.589 177.605 174.990 0.043 0.000 1.233 321 C CA 1.442 60.435 59.018 -0.042 0.000 1.753 321 C CB -1.403 26.316 27.740 -0.034 0.000 2.029 321 C HN 0.629 nan 8.230 nan 0.000 0.478 322 H N -0.283 118.740 119.070 -0.080 0.000 2.389 322 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 322 H C 2.062 177.308 175.328 -0.136 0.000 1.081 322 H CA 1.663 57.632 56.048 -0.132 0.000 1.345 322 H CB -0.227 29.402 29.762 -0.222 0.000 1.393 322 H HN 0.649 nan 8.280 nan 0.000 0.520 323 N N -0.149 118.562 118.700 0.020 0.000 2.149 323 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 323 N C 2.031 177.531 175.510 -0.017 0.000 1.019 323 N CA 1.611 54.654 53.050 -0.012 0.000 0.857 323 N CB 0.003 38.487 38.487 -0.004 0.000 0.997 323 N HN 0.359 nan 8.380 nan 0.000 0.426 324 T N -1.137 113.413 114.554 -0.008 0.000 3.035 324 T HA 0.072 4.422 4.350 -0.000 0.000 0.268 324 T C 1.767 176.455 174.700 -0.020 0.000 1.109 324 T CA 0.463 62.557 62.100 -0.009 0.000 1.119 324 T CB 0.084 68.951 68.868 -0.002 0.000 0.900 324 T HN -0.018 nan 8.240 nan 0.000 0.503 325 R N 0.582 121.063 120.500 -0.032 0.000 2.153 325 R HA 0.220 4.560 4.340 -0.000 0.000 0.218 325 R C 2.289 178.533 176.300 -0.092 0.000 1.072 325 R CA 0.448 56.514 56.100 -0.056 0.000 0.990 325 R CB -1.191 29.067 30.300 -0.071 0.000 0.889 325 R HN 0.378 nan 8.270 nan 0.000 0.452 326 V N 2.108 121.946 119.914 -0.127 0.000 3.241 326 V HA -0.137 3.983 4.120 -0.000 0.000 0.269 326 V C 1.739 177.795 176.094 -0.064 0.000 1.151 326 V CA 1.296 63.483 62.300 -0.189 0.000 1.158 326 V CB -0.234 31.406 31.823 -0.306 0.000 0.764 326 V HN 0.319 nan 8.190 nan 0.000 0.508 327 Q N -1.333 118.452 119.800 -0.026 0.000 2.360 327 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 327 Q C 0.465 176.471 176.000 0.010 0.000 0.915 327 Q CA -0.058 55.750 55.803 0.009 0.000 0.943 327 Q CB 0.068 28.813 28.738 0.012 0.000 1.064 327 Q HN 0.485 nan 8.270 nan 0.000 0.511 328 Q N 1.761 121.558 119.800 -0.004 0.000 2.330 328 Q HA 0.063 4.403 4.340 -0.000 0.000 0.279 328 Q C -1.573 174.437 176.000 0.017 0.000 1.024 328 Q CA -1.909 53.894 55.803 0.001 0.000 0.900 328 Q CB 0.072 28.804 28.738 -0.011 0.000 1.221 328 Q HN -0.055 nan 8.270 nan 0.000 0.396 329 P HA -0.189 nan 4.420 nan 0.000 0.218 329 P C 0.789 178.114 177.300 0.042 0.000 1.146 329 P CA 1.767 64.887 63.100 0.032 0.000 0.820 329 P CB 0.169 31.884 31.700 0.024 0.000 0.778 330 T N -4.785 109.789 114.554 0.034 0.000 2.985 330 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 330 T C 1.742 176.484 174.700 0.070 0.000 1.076 330 T CA 1.025 63.151 62.100 0.043 0.000 1.135 330 T CB -1.357 67.529 68.868 0.031 0.000 0.890 330 T HN 0.115 nan 8.240 nan 0.000 0.480 331 C N 1.402 120.742 119.300 0.066 0.000 2.551 331 C HA 0.624 5.084 4.460 -0.000 0.000 0.277 331 C C 3.193 178.288 174.990 0.175 0.000 1.349 331 C CA -0.172 58.916 59.018 0.116 0.000 1.750 331 C CB -1.142 26.600 27.740 0.003 0.000 2.058 331 C HN 0.687 nan 8.230 nan 0.000 0.518 332 A N 1.132 124.021 122.820 0.115 0.000 2.167 332 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 332 A C 2.235 179.896 177.584 0.128 0.000 1.151 332 A CA 1.372 53.486 52.037 0.129 0.000 0.735 332 A CB -0.810 18.239 19.000 0.081 0.000 0.802 332 A HN 0.511 nan 8.150 nan 0.000 0.467 333 G N -0.458 108.406 108.800 0.106 0.000 2.491 333 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 333 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 333 G C 1.577 176.531 174.900 0.090 0.000 1.180 333 G CA 1.508 46.654 45.100 0.076 0.000 0.774 333 G HN 0.495 nan 8.290 nan 0.000 0.562 334 C N -0.716 118.653 119.300 0.114 0.000 2.492 334 C HA 0.172 4.632 4.460 -0.000 0.000 0.279 334 C C 2.425 177.455 174.990 0.066 0.000 1.335 334 C CA 0.365 59.429 59.018 0.077 0.000 1.734 334 C CB -0.914 26.834 27.740 0.013 0.000 2.027 334 C HN 0.515 nan 8.230 nan 0.000 0.496 335 H N -0.249 118.881 119.070 0.101 0.000 2.529 335 H HA 0.000 4.556 4.556 -0.000 0.000 0.277 335 H C 2.336 177.710 175.328 0.077 0.000 0.999 335 H CA 1.274 57.373 56.048 0.085 0.000 1.256 335 H CB -0.145 29.659 29.762 0.071 0.000 1.402 335 H HN 0.562 nan 8.280 nan 0.000 0.566 336 G N -0.521 108.383 108.800 0.174 0.000 2.777 336 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.211 336 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.211 336 G C 1.271 176.263 174.900 0.153 0.000 1.149 336 G CA -0.082 45.098 45.100 0.133 0.000 0.785 336 G HN 0.317 nan 8.290 nan 0.000 0.536 337 F N 1.577 121.526 119.950 -0.000 0.000 2.453 337 F HA 0.415 4.942 4.527 -0.000 0.000 0.284 337 F C 1.269 177.073 175.800 0.005 0.000 1.065 337 F CA -1.085 56.903 58.000 -0.020 0.000 1.411 337 F CB 0.023 38.981 39.000 -0.070 0.000 1.131 337 F HN 0.043 nan 8.300 nan 0.000 0.582 338 I N 1.477 121.925 120.570 -0.204 0.000 2.945 338 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 338 I C -0.293 175.710 176.117 -0.190 0.000 1.093 338 I CA -0.838 60.287 61.300 -0.290 0.000 1.336 338 I CB 0.866 38.788 38.000 -0.130 0.000 1.435 338 I HN 0.135 nan 8.210 nan 0.000 0.593 339 K N 2.837 123.147 120.400 -0.149 0.000 2.221 339 K HA 0.669 4.989 4.320 -0.000 0.000 0.243 339 K C -2.835 173.743 176.600 -0.037 0.000 0.968 339 K CA -1.693 54.545 56.287 -0.080 0.000 0.846 339 K CB 1.099 33.546 32.500 -0.087 0.000 1.141 339 K HN 0.407 nan 8.250 nan 0.000 0.434 340 P HA 0.047 nan 4.420 nan 0.000 0.271 340 P C 0.369 177.676 177.300 0.013 0.000 1.216 340 P CA -0.335 62.779 63.100 0.022 0.000 0.776 340 P CB 0.955 32.676 31.700 0.034 0.000 0.881 341 T N -1.747 112.825 114.554 0.030 0.000 3.054 341 T HA -0.034 4.316 4.350 -0.000 0.000 0.259 341 T C 0.757 175.472 174.700 0.026 0.000 1.092 341 T CA -0.119 61.996 62.100 0.024 0.000 1.121 341 T CB -0.412 68.479 68.868 0.037 0.000 0.912 341 T HN 0.232 nan 8.240 nan 0.000 0.489 342 K N 2.131 122.556 120.400 0.041 0.000 2.960 342 K HA -0.154 4.166 4.320 -0.000 0.000 0.259 342 K C 0.501 177.120 176.600 0.030 0.000 1.025 342 K CA 0.921 57.229 56.287 0.035 0.000 0.756 342 K CB -2.716 29.789 32.500 0.009 0.000 1.221 342 K HN 0.919 nan 8.250 nan 0.000 0.483 343 S N -0.398 115.327 115.700 0.042 0.000 2.584 343 S HA 0.150 4.620 4.470 -0.000 0.000 0.270 343 S C 1.093 175.716 174.600 0.038 0.000 1.346 343 S CA -0.224 57.997 58.200 0.035 0.000 1.018 343 S CB 1.093 64.319 63.200 0.043 0.000 0.899 343 S HN 0.136 nan 8.310 nan 0.000 0.542 344 D N 1.902 122.317 120.400 0.024 0.000 2.144 344 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 344 D C 2.209 178.531 176.300 0.038 0.000 0.984 344 D CA 1.780 55.792 54.000 0.020 0.000 0.834 344 D CB -0.880 39.924 40.800 0.006 0.000 0.955 344 D HN 0.731 nan 8.370 nan 0.000 0.465 345 A N 0.707 123.550 122.820 0.039 0.000 1.940 345 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 345 A C 2.120 179.742 177.584 0.062 0.000 1.176 345 A CA 1.295 53.357 52.037 0.042 0.000 0.631 345 A CB -0.356 18.667 19.000 0.038 0.000 0.814 345 A HN 0.088 nan 8.150 nan 0.000 0.446 346 Q N -0.488 119.367 119.800 0.092 0.000 2.046 346 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 346 Q C 2.442 178.550 176.000 0.180 0.000 0.975 346 Q CA 1.715 57.608 55.803 0.150 0.000 0.836 346 Q CB -0.893 27.951 28.738 0.175 0.000 0.896 346 Q HN 0.768 nan 8.270 nan 0.000 0.428 347 C N -0.089 119.307 119.300 0.160 0.000 2.403 347 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 347 C C 2.486 177.619 174.990 0.238 0.000 1.248 347 C CA 0.832 59.983 59.018 0.222 0.000 1.762 347 C CB -1.573 26.235 27.740 0.115 0.000 2.014 347 C HN 0.626 nan 8.230 nan 0.000 0.486 348 G N 0.007 108.885 108.800 0.130 0.000 2.776 348 G HA2 0.062 4.022 3.960 -0.000 0.000 0.209 348 G HA3 0.062 4.022 3.960 -0.000 0.000 0.209 348 G C 1.442 176.365 174.900 0.038 0.000 1.145 348 G CA 0.638 45.794 45.100 0.094 0.000 0.791 348 G HN 0.448 nan 8.290 nan 0.000 0.530 349 V N -0.283 119.636 119.914 0.008 0.000 2.626 349 V HA -0.143 3.976 4.120 -0.000 0.000 0.252 349 V C 2.601 178.617 176.094 -0.131 0.000 1.067 349 V CA 1.585 63.783 62.300 -0.170 0.000 1.081 349 V CB -0.155 31.385 31.823 -0.473 0.000 0.686 349 V HN 0.513 nan 8.190 nan 0.000 0.468 350 C N -2.406 116.897 119.300 0.005 0.000 2.464 350 C HA 0.204 4.664 4.460 -0.000 0.000 0.348 350 C C 1.226 176.184 174.990 -0.053 0.000 1.367 350 C CA -0.415 58.592 59.018 -0.018 0.000 2.012 350 C CB -0.424 27.306 27.740 -0.018 0.000 2.434 350 C HN 0.476 nan 8.230 nan 0.000 0.536 351 H N 1.603 120.705 119.070 0.055 0.000 2.911 351 H HA 0.415 4.970 4.556 -0.000 0.000 0.273 351 H C 0.003 175.339 175.328 0.013 0.000 1.157 351 H CA 0.546 56.620 56.048 0.043 0.000 1.402 351 H CB 0.419 30.215 29.762 0.057 0.000 1.463 351 H HN 0.340 nan 8.280 nan 0.000 0.475 352 V N 0.348 120.308 119.914 0.076 0.000 3.158 352 V HA 0.863 4.983 4.120 -0.000 0.000 0.315 352 V C 0.193 176.281 176.094 -0.010 0.000 1.148 352 V CA -1.340 60.974 62.300 0.024 0.000 1.042 352 V CB 1.561 33.381 31.823 -0.004 0.000 1.101 352 V HN 0.663 nan 8.190 nan 0.000 0.448 353 A N 0.920 123.715 122.820 -0.042 0.000 2.363 353 A HA 0.847 5.166 4.320 -0.000 0.000 0.270 353 A C 0.454 177.947 177.584 -0.151 0.000 1.121 353 A CA 0.085 52.066 52.037 -0.095 0.000 0.800 353 A CB 0.200 19.150 19.000 -0.084 0.000 1.052 353 A HN 2.143 nan 8.150 nan 0.000 0.493 354 A N 3.994 126.646 122.820 -0.279 0.000 2.316 354 A HA 0.686 5.006 4.320 -0.000 0.000 0.284 354 A C -2.223 175.120 177.584 -0.403 0.000 1.115 354 A CA -1.581 50.228 52.037 -0.379 0.000 0.812 354 A CB -0.135 18.453 19.000 -0.685 0.000 1.064 354 A HN 0.691 nan 8.150 nan 0.000 0.489 355 P HA 0.269 nan 4.420 nan 0.000 0.271 355 P C 0.796 178.045 177.300 -0.084 0.000 1.216 355 P CA 1.244 64.270 63.100 -0.122 0.000 0.771 355 P CB 1.041 32.722 31.700 -0.032 0.000 0.864 356 G N 2.065 110.856 108.800 -0.015 0.000 2.179 356 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 356 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 356 G C -0.099 174.952 174.900 0.252 0.000 0.977 356 G CA 0.432 45.607 45.100 0.125 0.000 0.641 356 G HN 0.766 nan 8.290 nan 0.000 0.533 357 F N -2.412 117.545 119.950 0.012 0.000 2.900 357 F HA 0.626 5.153 4.527 -0.000 0.000 0.321 357 F C -1.272 174.537 175.800 0.016 0.000 1.160 357 F CA -1.205 56.803 58.000 0.013 0.000 0.890 357 F CB 0.563 39.571 39.000 0.012 0.000 1.334 357 F HN -0.028 nan 8.300 nan 0.000 0.459 358 D N 1.533 122.068 120.400 0.224 0.000 2.479 358 D HA 0.557 5.197 4.640 -0.000 0.000 0.218 358 D C 1.086 177.526 176.300 0.234 0.000 1.131 358 D CA 0.405 54.467 54.000 0.104 0.000 0.916 358 D CB 1.360 42.213 40.800 0.089 0.000 1.022 358 D HN 0.922 nan 8.370 nan 0.000 0.515 359 A N 4.219 127.090 122.820 0.084 0.000 1.958 359 A HA -0.280 4.039 4.320 -0.000 0.000 0.221 359 A C 1.983 179.683 177.584 0.192 0.000 1.178 359 A CA 1.551 53.747 52.037 0.264 0.000 0.642 359 A CB -0.346 18.716 19.000 0.104 0.000 0.816 359 A HN 0.571 nan 8.150 nan 0.000 0.453 360 K N -0.660 119.807 120.400 0.111 0.000 2.362 360 K HA -0.121 4.198 4.320 -0.000 0.000 0.202 360 K C 1.543 178.194 176.600 0.085 0.000 1.045 360 K CA 1.270 57.607 56.287 0.084 0.000 0.936 360 K CB 0.012 32.544 32.500 0.053 0.000 0.747 360 K HN 0.479 nan 8.250 nan 0.000 0.467 361 Q N -0.199 119.667 119.800 0.111 0.000 2.247 361 Q HA 0.121 4.461 4.340 -0.000 0.000 0.204 361 Q C -0.556 175.491 176.000 0.078 0.000 0.872 361 Q CA 0.197 56.051 55.803 0.086 0.000 0.951 361 Q CB 1.079 29.869 28.738 0.088 0.000 1.099 361 Q HN 0.005 nan 8.270 nan 0.000 0.501 362 V N 1.703 121.679 119.914 0.104 0.000 2.555 362 V HA 0.198 4.318 4.120 -0.000 0.000 0.302 362 V C 0.134 176.262 176.094 0.056 0.000 1.038 362 V CA -0.776 61.561 62.300 0.062 0.000 0.887 362 V CB 2.176 34.025 31.823 0.045 0.000 0.991 362 V HN 0.126 nan 8.190 nan 0.000 0.434 363 E N 2.500 122.715 120.200 0.025 0.000 2.383 363 E HA 0.345 4.695 4.350 -0.000 0.000 0.264 363 E C 1.097 177.716 176.600 0.032 0.000 1.050 363 E CA 0.197 56.614 56.400 0.027 0.000 0.896 363 E CB 1.181 30.889 29.700 0.013 0.000 0.982 363 E HN 0.763 nan 8.360 nan 0.000 0.424 364 A N 3.357 126.200 122.820 0.039 0.000 1.859 364 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 364 A C 2.193 179.794 177.584 0.028 0.000 1.198 364 A CA 2.232 54.294 52.037 0.042 0.000 0.629 364 A CB -1.587 17.437 19.000 0.039 0.000 0.830 364 A HN 0.845 nan 8.150 nan 0.000 0.446 365 G N -0.622 108.189 108.800 0.018 0.000 2.547 365 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.221 365 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.221 365 G C 1.670 176.570 174.900 -0.000 0.000 1.140 365 G CA 1.825 46.929 45.100 0.008 0.000 0.760 365 G HN 1.065 nan 8.290 nan 0.000 0.583 366 A N -0.246 122.569 122.820 -0.008 0.000 2.066 366 A HA 0.303 4.623 4.320 -0.000 0.000 0.218 366 A C 2.355 179.925 177.584 -0.023 0.000 1.157 366 A CA 0.970 52.990 52.037 -0.028 0.000 0.670 366 A CB -0.158 18.808 19.000 -0.056 0.000 0.804 366 A HN 0.393 nan 8.150 nan 0.000 0.453 367 L N -1.189 120.036 121.223 0.005 0.000 2.249 367 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 367 L C 2.227 179.113 176.870 0.027 0.000 1.090 367 L CA 0.372 55.230 54.840 0.029 0.000 0.802 367 L CB -0.263 41.843 42.059 0.077 0.000 0.947 367 L HN 0.322 nan 8.230 nan 0.000 0.453 368 L N -0.249 120.987 121.223 0.021 0.000 2.156 368 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 368 L C 1.958 178.831 176.870 0.005 0.000 1.095 368 L CA 0.697 55.546 54.840 0.015 0.000 0.770 368 L CB -0.470 41.597 42.059 0.013 0.000 0.914 368 L HN 0.317 nan 8.230 nan 0.000 0.439 369 N N -0.272 118.427 118.700 -0.001 0.000 2.457 369 N HA 0.007 4.747 4.740 -0.000 0.000 0.180 369 N C 0.585 176.090 175.510 -0.009 0.000 1.050 369 N CA 0.355 53.400 53.050 -0.008 0.000 0.906 369 N CB -0.059 38.421 38.487 -0.013 0.000 0.968 369 N HN 0.059 nan 8.380 nan 0.000 0.445 370 L N 1.628 122.848 121.223 -0.006 0.000 2.492 370 L HA -0.001 4.339 4.340 -0.000 0.000 0.280 370 L C 1.009 177.877 176.870 -0.003 0.000 1.240 370 L CA 0.343 55.180 54.840 -0.005 0.000 0.831 370 L CB 0.016 42.078 42.059 0.005 0.000 1.100 370 L HN -0.084 nan 8.230 nan 0.000 0.505 371 K N 1.466 121.863 120.400 -0.005 0.000 2.355 371 K HA 0.105 4.425 4.320 -0.000 0.000 0.270 371 K C 1.028 177.626 176.600 -0.003 0.000 1.003 371 K CA 0.515 56.798 56.287 -0.007 0.000 0.957 371 K CB 0.678 33.172 32.500 -0.009 0.000 0.939 371 K HN 0.704 nan 8.250 nan 0.000 0.482 372 A N 3.849 126.665 122.820 -0.008 0.000 1.903 372 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 372 A C 1.604 179.187 177.584 -0.002 0.000 1.191 372 A CA 1.731 53.764 52.037 -0.007 0.000 0.638 372 A CB -0.298 18.690 19.000 -0.020 0.000 0.823 372 A HN 0.770 nan 8.150 nan 0.000 0.451 373 E N 0.147 120.344 120.200 -0.004 0.000 2.204 373 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 373 E C 2.052 178.658 176.600 0.009 0.000 0.990 373 E CA 1.536 57.936 56.400 0.000 0.000 0.821 373 E CB -0.555 29.143 29.700 -0.003 0.000 0.750 373 E HN 0.871 nan 8.360 nan 0.000 0.477 374 Q N 0.209 120.015 119.800 0.011 0.000 2.137 374 Q HA -0.006 4.334 4.340 -0.000 0.000 0.198 374 Q C 2.306 178.327 176.000 0.035 0.000 0.960 374 Q CA 0.945 56.761 55.803 0.021 0.000 0.847 374 Q CB -0.110 28.637 28.738 0.015 0.000 0.915 374 Q HN 0.117 nan 8.270 nan 0.000 0.448 375 R N 0.414 120.934 120.500 0.034 0.000 2.073 375 R HA -0.059 4.280 4.340 -0.000 0.000 0.229 375 R C 2.289 178.617 176.300 0.047 0.000 1.120 375 R CA 1.345 57.474 56.100 0.048 0.000 0.967 375 R CB -0.030 30.294 30.300 0.041 0.000 0.862 375 R HN 0.062 nan 8.270 nan 0.000 0.436 376 S N 0.621 116.340 115.700 0.032 0.000 2.383 376 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 376 S C 1.759 176.377 174.600 0.030 0.000 1.030 376 S CA 1.631 59.848 58.200 0.029 0.000 1.002 376 S CB -0.184 63.024 63.200 0.014 0.000 0.829 376 S HN 0.471 nan 8.310 nan 0.000 0.467 377 Q N 0.643 120.461 119.800 0.029 0.000 2.167 377 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 377 Q C 1.927 177.950 176.000 0.038 0.000 0.970 377 Q CA 1.300 57.120 55.803 0.029 0.000 0.855 377 Q CB -0.070 28.684 28.738 0.027 0.000 0.911 377 Q HN 0.385 nan 8.270 nan 0.000 0.438 378 V N 0.995 120.941 119.914 0.054 0.000 2.307 378 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 378 V C 2.416 178.536 176.094 0.043 0.000 1.045 378 V CA 1.725 64.064 62.300 0.065 0.000 1.024 378 V CB -1.065 30.825 31.823 0.112 0.000 0.651 378 V HN 0.538 nan 8.190 nan 0.000 0.449 379 A N 0.064 122.912 122.820 0.047 0.000 1.933 379 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 379 A C 2.426 180.026 177.584 0.027 0.000 1.175 379 A CA 2.110 54.172 52.037 0.043 0.000 0.628 379 A CB -0.781 18.257 19.000 0.062 0.000 0.814 379 A HN 0.567 nan 8.150 nan 0.000 0.444 380 A N -0.589 122.245 122.820 0.023 0.000 1.883 380 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 380 A C 2.510 180.097 177.584 0.006 0.000 1.186 380 A CA 2.312 54.356 52.037 0.012 0.000 0.624 380 A CB -1.098 17.908 19.000 0.010 0.000 0.822 380 A HN 0.662 nan 8.150 nan 0.000 0.444 381 S N -0.885 114.820 115.700 0.009 0.000 2.370 381 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 381 S C 2.113 176.708 174.600 -0.008 0.000 1.033 381 S CA 1.959 60.160 58.200 0.002 0.000 1.011 381 S CB -0.465 62.739 63.200 0.007 0.000 0.852 381 S HN 0.511 nan 8.310 nan 0.000 0.457 382 M N 0.592 120.188 119.600 -0.008 0.000 2.080 382 M HA -0.075 4.405 4.480 -0.000 0.000 0.260 382 M C 2.165 178.457 176.300 -0.013 0.000 1.068 382 M CA 1.592 56.882 55.300 -0.016 0.000 1.109 382 M CB -0.478 32.116 32.600 -0.010 0.000 1.342 382 M HN 0.343 nan 8.290 nan 0.000 0.405 383 L N -1.275 119.945 121.223 -0.005 0.000 2.017 383 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 383 L C 2.695 179.555 176.870 -0.017 0.000 1.073 383 L CA 1.433 56.267 54.840 -0.009 0.000 0.745 383 L CB -0.736 41.319 42.059 -0.006 0.000 0.894 383 L HN 0.332 nan 8.230 nan 0.000 0.432 384 S N -0.386 115.306 115.700 -0.014 0.000 2.419 384 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 384 S C 1.792 176.381 174.600 -0.018 0.000 1.016 384 S CA 1.043 59.234 58.200 -0.016 0.000 0.974 384 S CB -0.048 63.145 63.200 -0.011 0.000 0.786 384 S HN 0.425 nan 8.310 nan 0.000 0.492 385 A N 0.724 123.532 122.820 -0.020 0.000 2.251 385 A HA 0.333 4.653 4.320 -0.000 0.000 0.209 385 A C 1.014 178.582 177.584 -0.027 0.000 1.187 385 A CA -0.279 51.745 52.037 -0.022 0.000 0.823 385 A CB -0.183 18.803 19.000 -0.023 0.000 0.846 385 A HN 0.492 nan 8.150 nan 0.000 0.486 386 R N 1.168 121.650 120.500 -0.031 0.000 2.734 386 R HA 0.224 4.564 4.340 -0.000 0.000 0.266 386 R C -2.148 174.129 176.300 -0.038 0.000 1.044 386 R CA -1.106 54.970 56.100 -0.040 0.000 1.128 386 R CB -0.027 30.242 30.300 -0.052 0.000 1.010 386 R HN 0.230 nan 8.270 nan 0.000 0.461 387 P HA -0.079 nan 4.420 nan 0.000 0.268 387 P C -0.889 176.388 177.300 -0.039 0.000 1.204 387 P CA 0.003 63.082 63.100 -0.035 0.000 0.768 387 P CB 0.648 32.326 31.700 -0.037 0.000 0.842 388 Q N 4.497 124.278 119.800 -0.031 0.000 2.479 388 Q HA 0.058 4.398 4.340 -0.000 0.000 0.267 388 Q C -1.659 174.321 176.000 -0.033 0.000 1.071 388 Q CA -1.084 54.700 55.803 -0.030 0.000 0.935 388 Q CB -0.105 28.619 28.738 -0.023 0.000 1.295 388 Q HN 0.363 nan 8.270 nan 0.000 0.476 389 P HA -0.083 nan 4.420 nan 0.000 0.261 389 P C -0.737 176.548 177.300 -0.025 0.000 1.183 389 P CA 0.286 63.369 63.100 -0.029 0.000 0.761 389 P CB 0.824 32.510 31.700 -0.024 0.000 0.785 390 K N 3.416 123.799 120.400 -0.028 0.000 2.167 390 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 390 K C 1.112 177.681 176.600 -0.050 0.000 1.052 390 K CA 1.360 57.623 56.287 -0.039 0.000 0.956 390 K CB -0.693 31.780 32.500 -0.044 0.000 0.735 390 K HN 0.836 nan 8.250 nan 0.000 0.451 391 G N -0.703 108.076 108.800 -0.034 0.000 2.796 391 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.226 391 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.226 391 G C -0.085 174.761 174.900 -0.090 0.000 1.381 391 G CA -0.070 45.009 45.100 -0.035 0.000 0.867 391 G HN 0.459 nan 8.290 nan 0.000 0.552 392 T N -1.413 113.092 114.554 -0.083 0.000 2.889 392 T HA 0.719 5.069 4.350 -0.000 0.000 0.278 392 T C 0.681 175.285 174.700 -0.160 0.000 0.995 392 T CA -0.220 61.781 62.100 -0.165 0.000 0.966 392 T CB 0.571 69.399 68.868 -0.067 0.000 1.237 392 T HN 0.683 nan 8.240 nan 0.000 0.591 393 F N 1.569 121.530 119.950 0.018 0.000 2.539 393 F HA 0.203 4.730 4.527 -0.000 0.000 0.340 393 F C 1.272 177.078 175.800 0.010 0.000 1.185 393 F CA -0.373 57.635 58.000 0.014 0.000 1.333 393 F CB 0.330 39.339 39.000 0.015 0.000 1.152 393 F HN 0.539 nan 8.300 nan 0.000 0.602 394 D N 2.618 123.165 120.400 0.245 0.000 2.363 394 D HA -0.002 4.638 4.640 -0.000 0.000 0.263 394 D C 0.925 177.290 176.300 0.109 0.000 1.258 394 D CA 0.228 54.304 54.000 0.126 0.000 0.907 394 D CB 0.471 41.326 40.800 0.091 0.000 1.107 394 D HN 0.488 nan 8.370 nan 0.000 0.495 395 L N 3.498 124.770 121.223 0.082 0.000 2.450 395 L HA -0.164 4.175 4.340 -0.000 0.000 0.225 395 L C 1.997 178.889 176.870 0.037 0.000 1.145 395 L CA 0.573 55.446 54.840 0.056 0.000 0.801 395 L CB -0.448 41.627 42.059 0.027 0.000 0.924 395 L HN 0.535 nan 8.230 nan 0.000 0.447 396 N N -0.108 118.612 118.700 0.033 0.000 2.396 396 N HA -0.129 4.611 4.740 -0.000 0.000 0.180 396 N C 0.635 176.153 175.510 0.013 0.000 1.028 396 N CA 0.637 53.699 53.050 0.020 0.000 0.893 396 N CB 0.129 38.626 38.487 0.016 0.000 0.967 396 N HN 0.381 nan 8.380 nan 0.000 0.440 397 D N 0.941 121.348 120.400 0.011 0.000 2.336 397 D HA 0.050 4.690 4.640 -0.000 0.000 0.229 397 D C 0.686 176.968 176.300 -0.029 0.000 1.061 397 D CA 0.281 54.267 54.000 -0.024 0.000 0.875 397 D CB 0.217 40.980 40.800 -0.063 0.000 0.904 397 D HN 0.484 nan 8.370 nan 0.000 0.525 398 I N -2.977 117.603 120.570 0.016 0.000 2.693 398 I HA 0.523 4.693 4.170 -0.000 0.000 0.303 398 I C -2.793 173.373 176.117 0.082 0.000 1.025 398 I CA -2.764 58.572 61.300 0.059 0.000 1.086 398 I CB 2.221 40.288 38.000 0.113 0.000 1.268 398 I HN -0.421 nan 8.210 nan 0.000 0.440 399 P HA 0.030 nan 4.420 nan 0.000 0.264 399 P C 0.148 177.500 177.300 0.086 0.000 1.193 399 P CA 0.205 63.339 63.100 0.057 0.000 0.763 399 P CB 0.624 32.323 31.700 -0.002 0.000 0.810 400 E N 2.674 122.893 120.200 0.031 0.000 2.106 400 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 400 E C 0.013 176.604 176.600 -0.015 0.000 0.984 400 E CA 1.066 57.471 56.400 0.010 0.000 0.806 400 E CB 0.256 29.952 29.700 -0.006 0.000 0.750 400 E HN 0.256 nan 8.360 nan 0.000 0.458 401 K N 0.217 120.605 120.400 -0.021 0.000 2.464 401 K HA 0.415 4.735 4.320 -0.000 0.000 0.253 401 K C -1.245 175.333 176.600 -0.036 0.000 0.933 401 K CA -0.826 55.434 56.287 -0.046 0.000 0.801 401 K CB 2.440 34.926 32.500 -0.024 0.000 1.271 401 K HN -0.161 nan 8.250 nan 0.000 0.430 402 V N 1.752 121.658 119.914 -0.014 0.000 2.588 402 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 402 V C -0.598 175.559 176.094 0.106 0.000 1.042 402 V CA -1.065 61.259 62.300 0.040 0.000 0.877 402 V CB 2.134 33.994 31.823 0.063 0.000 0.996 402 V HN 0.554 nan 8.190 nan 0.000 0.425 403 V N 4.804 124.749 119.914 0.051 0.000 2.398 403 V HA 0.662 4.781 4.120 -0.000 0.000 0.286 403 V C -0.427 175.671 176.094 0.006 0.000 1.026 403 V CA -0.362 61.961 62.300 0.039 0.000 0.868 403 V CB 1.410 33.248 31.823 0.026 0.000 0.982 403 V HN 0.686 nan 8.190 nan 0.000 0.443 404 I N 5.890 126.435 120.570 -0.043 0.000 2.337 404 I HA 0.606 4.776 4.170 -0.000 0.000 0.285 404 I C 1.007 177.058 176.117 -0.110 0.000 1.041 404 I CA -0.061 61.157 61.300 -0.137 0.000 1.199 404 I CB 1.145 38.922 38.000 -0.372 0.000 1.370 404 I HN 0.876 nan 8.210 nan 0.000 0.470 405 G N 2.750 111.523 108.800 -0.044 0.000 4.165 405 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.287 405 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.287 405 G C 0.979 175.885 174.900 0.011 0.000 1.019 405 G CA 0.235 45.324 45.100 -0.017 0.000 0.806 405 G HN 0.586 nan 8.290 nan 0.000 0.447 406 S N 0.595 116.315 115.700 0.034 0.000 2.555 406 S HA 0.049 4.519 4.470 -0.000 0.000 0.230 406 S C 1.586 176.223 174.600 0.060 0.000 0.978 406 S CA 0.833 59.067 58.200 0.057 0.000 0.934 406 S CB -0.486 62.764 63.200 0.083 0.000 0.766 406 S HN 0.731 nan 8.310 nan 0.000 0.533 407 I N -1.841 118.762 120.570 0.055 0.000 3.621 407 I HA 0.637 4.807 4.170 -0.000 0.000 0.325 407 I C 0.377 176.505 176.117 0.019 0.000 1.554 407 I CA -1.016 60.312 61.300 0.046 0.000 1.053 407 I CB 0.069 38.106 38.000 0.062 0.000 1.302 407 I HN 0.163 nan 8.210 nan 0.000 0.518 408 A N 1.624 124.451 122.820 0.012 0.000 2.520 408 A HA 0.369 4.689 4.320 -0.000 0.000 0.235 408 A C 0.786 178.371 177.584 0.001 0.000 1.065 408 A CA 0.660 52.699 52.037 0.003 0.000 0.764 408 A CB 0.725 19.731 19.000 0.011 0.000 1.002 408 A HN 0.689 nan 8.150 nan 0.000 0.502 409 K N -0.589 119.805 120.400 -0.008 0.000 3.009 409 K HA 0.010 4.330 4.320 -0.000 0.000 0.281 409 K C 1.023 177.586 176.600 -0.061 0.000 2.670 409 K CA 0.077 56.348 56.287 -0.026 0.000 1.497 409 K CB -0.318 32.166 32.500 -0.027 0.000 2.907 409 K HN 0.532 nan 8.250 nan 0.000 0.366 410 E N 0.188 120.335 120.200 -0.089 0.000 2.209 410 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 410 E C 0.140 176.499 176.600 -0.402 0.000 0.993 410 E CA 1.398 57.663 56.400 -0.226 0.000 0.819 410 E CB 0.013 29.579 29.700 -0.223 0.000 0.745 410 E HN 0.230 nan 8.360 nan 0.000 0.477 411 Y N -0.053 120.176 120.300 -0.119 0.000 2.662 411 Y HA 0.180 4.730 4.550 -0.000 0.000 0.335 411 Y C 0.817 176.677 175.900 -0.067 0.000 1.066 411 Y CA -1.281 56.756 58.100 -0.104 0.000 1.116 411 Y CB 0.854 39.177 38.460 -0.227 0.000 1.308 411 Y HN -0.207 nan 8.280 nan 0.000 0.502 412 Q N 1.064 120.968 119.800 0.174 0.000 2.396 412 Q HA 0.464 4.804 4.340 -0.000 0.000 0.221 412 Q C -2.687 173.373 176.000 0.100 0.000 1.025 412 Q CA -1.945 53.919 55.803 0.102 0.000 0.946 412 Q CB 0.269 29.056 28.738 0.083 0.000 1.224 412 Q HN 0.207 nan 8.270 nan 0.000 0.539 413 P HA -0.037 nan 4.420 nan 0.000 0.270 413 P C -0.898 176.437 177.300 0.058 0.000 1.223 413 P CA -0.067 63.055 63.100 0.038 0.000 0.785 413 P CB 0.709 32.422 31.700 0.022 0.000 0.923 414 S N 0.811 116.524 115.700 0.022 0.000 2.457 414 S HA 0.166 4.636 4.470 -0.000 0.000 0.289 414 S C -0.371 174.249 174.600 0.034 0.000 1.163 414 S CA -0.595 57.618 58.200 0.022 0.000 1.078 414 S CB -0.137 63.042 63.200 -0.035 0.000 0.987 414 S HN 0.372 nan 8.310 nan 0.000 0.482 415 E N 4.193 124.429 120.200 0.060 0.000 2.167 415 E HA 0.397 4.747 4.350 -0.000 0.000 0.284 415 E C -1.249 175.451 176.600 0.165 0.000 1.016 415 E CA -0.507 55.946 56.400 0.088 0.000 0.817 415 E CB 0.639 30.369 29.700 0.051 0.000 1.080 415 E HN 0.596 nan 8.360 nan 0.000 0.397 416 F N 6.543 126.477 119.950 -0.027 0.000 2.547 416 F HA 0.489 5.016 4.527 -0.000 0.000 0.316 416 F C -2.474 173.345 175.800 0.031 0.000 1.121 416 F CA -2.825 55.169 58.000 -0.010 0.000 0.911 416 F CB 1.973 40.953 39.000 -0.032 0.000 1.179 416 F HN 0.234 nan 8.300 nan 0.000 0.443 417 P HA 0.048 nan 4.420 nan 0.000 0.226 417 P C 0.751 177.754 177.300 -0.494 0.000 1.783 417 P CA 0.532 63.449 63.100 -0.304 0.000 0.980 417 P CB -0.513 31.110 31.700 -0.128 0.000 1.967 418 H N 2.365 120.882 119.070 -0.921 0.000 2.261 418 H HA -0.222 4.334 4.556 -0.000 0.000 0.290 418 H C 1.984 177.113 175.328 -0.333 0.000 1.081 418 H CA 1.875 57.438 56.048 -0.807 0.000 1.196 418 H CB 0.187 29.673 29.762 -0.460 0.000 1.350 418 H HN 0.145 nan 8.280 nan 0.000 0.498 419 R N 0.857 121.266 120.500 -0.152 0.000 2.091 419 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 419 R C 2.634 178.866 176.300 -0.114 0.000 1.136 419 R CA 1.741 57.767 56.100 -0.124 0.000 0.959 419 R CB -0.169 30.107 30.300 -0.041 0.000 0.856 419 R HN 0.325 nan 8.270 nan 0.000 0.437 420 K N 0.451 120.785 120.400 -0.109 0.000 2.057 420 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 420 K C 2.056 178.606 176.600 -0.083 0.000 1.049 420 K CA 1.452 57.689 56.287 -0.082 0.000 0.931 420 K CB -0.076 32.379 32.500 -0.074 0.000 0.714 420 K HN 0.182 nan 8.250 nan 0.000 0.440 421 I N 0.700 121.199 120.570 -0.117 0.000 2.202 421 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 421 I C 2.169 178.245 176.117 -0.068 0.000 1.091 421 I CA 0.820 62.078 61.300 -0.070 0.000 1.368 421 I CB -0.181 37.788 38.000 -0.052 0.000 1.058 421 I HN -0.032 nan 8.210 nan 0.000 0.410 422 V N 1.027 120.865 119.914 -0.126 0.000 2.332 422 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 422 V C 2.407 178.472 176.094 -0.049 0.000 1.055 422 V CA 1.845 64.086 62.300 -0.098 0.000 1.038 422 V CB -0.851 30.886 31.823 -0.144 0.000 0.651 422 V HN 0.407 nan 8.190 nan 0.000 0.450 423 K N -0.164 120.207 120.400 -0.047 0.000 2.097 423 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 423 K C 2.239 178.832 176.600 -0.013 0.000 1.049 423 K CA 1.797 58.070 56.287 -0.023 0.000 0.933 423 K CB -0.465 32.021 32.500 -0.024 0.000 0.717 423 K HN 0.493 nan 8.250 nan 0.000 0.442 424 T N 2.196 116.741 114.554 -0.016 0.000 2.821 424 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 424 T C 1.949 176.654 174.700 0.007 0.000 1.046 424 T CA 0.879 62.976 62.100 -0.005 0.000 1.139 424 T CB -0.141 68.723 68.868 -0.006 0.000 0.871 424 T HN 0.098 nan 8.240 nan 0.000 0.454 425 L N 0.354 121.581 121.223 0.008 0.000 1.994 425 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 425 L C 2.499 179.387 176.870 0.032 0.000 1.071 425 L CA 1.363 56.218 54.840 0.024 0.000 0.745 425 L CB -0.584 41.485 42.059 0.017 0.000 0.892 425 L HN 0.250 nan 8.230 nan 0.000 0.431 426 I N -0.117 120.466 120.570 0.022 0.000 2.226 426 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 426 I C 2.793 178.925 176.117 0.025 0.000 1.100 426 I CA 1.217 62.535 61.300 0.029 0.000 1.374 426 I CB -0.485 37.526 38.000 0.019 0.000 1.057 426 I HN 0.230 nan 8.210 nan 0.000 0.413 427 A N 0.828 123.657 122.820 0.014 0.000 1.972 427 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 427 A C 2.402 179.994 177.584 0.013 0.000 1.169 427 A CA 1.878 53.921 52.037 0.010 0.000 0.635 427 A CB -1.266 17.735 19.000 0.003 0.000 0.810 427 A HN 0.481 nan 8.150 nan 0.000 0.446 428 G N -0.344 108.468 108.800 0.019 0.000 2.421 428 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 428 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 428 G C 1.477 176.392 174.900 0.026 0.000 1.143 428 G CA 0.924 46.036 45.100 0.021 0.000 0.784 428 G HN 0.463 nan 8.290 nan 0.000 0.541 429 I N 0.877 121.471 120.570 0.039 0.000 2.394 429 I HA 0.037 4.207 4.170 -0.000 0.000 0.251 429 I C 2.318 178.447 176.117 0.021 0.000 1.136 429 I CA 0.793 62.120 61.300 0.045 0.000 1.425 429 I CB -0.371 37.678 38.000 0.081 0.000 1.079 429 I HN 0.378 nan 8.210 nan 0.000 0.425 430 G N 0.881 109.691 108.800 0.017 0.000 2.634 430 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.309 430 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.309 430 G C 0.638 175.537 174.900 -0.001 0.000 1.265 430 G CA 0.767 45.870 45.100 0.005 0.000 0.998 430 G HN 0.410 nan 8.290 nan 0.000 0.551 431 E N 1.077 121.270 120.200 -0.011 0.000 2.479 431 E HA 0.154 4.504 4.350 -0.000 0.000 0.193 431 E C 0.657 177.238 176.600 -0.032 0.000 1.049 431 E CA 0.218 56.606 56.400 -0.020 0.000 0.870 431 E CB 0.141 29.827 29.700 -0.024 0.000 0.944 431 E HN 0.453 nan 8.360 nan 0.000 0.492 432 D N 1.246 121.626 120.400 -0.034 0.000 2.520 432 D HA -0.099 4.540 4.640 -0.000 0.000 0.243 432 D C 0.667 176.927 176.300 -0.068 0.000 1.160 432 D CA 0.457 54.424 54.000 -0.055 0.000 0.877 432 D CB 0.790 41.556 40.800 -0.057 0.000 1.150 432 D HN -0.061 nan 8.370 nan 0.000 0.494 433 K N 3.746 124.098 120.400 -0.081 0.000 2.305 433 K HA -0.052 4.267 4.320 -0.000 0.000 0.199 433 K C 1.570 178.131 176.600 -0.066 0.000 1.047 433 K CA -0.145 56.097 56.287 -0.075 0.000 0.976 433 K CB 0.115 32.566 32.500 -0.083 0.000 0.765 433 K HN 0.377 nan 8.250 nan 0.000 0.474 434 L N 1.471 122.631 121.223 -0.107 0.000 2.017 434 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 434 L C 2.268 179.087 176.870 -0.086 0.000 1.073 434 L CA 1.719 56.498 54.840 -0.102 0.000 0.745 434 L CB -1.179 40.694 42.059 -0.309 0.000 0.894 434 L HN 0.100 nan 8.230 nan 0.000 0.432 435 A N -1.034 121.653 122.820 -0.221 0.000 1.898 435 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 435 A C 2.420 179.812 177.584 -0.320 0.000 1.181 435 A CA 1.631 53.379 52.037 -0.481 0.000 0.620 435 A CB -0.870 17.972 19.000 -0.263 0.000 0.819 435 A HN 0.438 nan 8.150 nan 0.000 0.442 436 A N -1.081 121.672 122.820 -0.111 0.000 1.972 436 A HA -0.089 4.230 4.320 -0.000 0.000 0.219 436 A C 2.369 179.926 177.584 -0.044 0.000 1.169 436 A CA 2.407 54.418 52.037 -0.042 0.000 0.635 436 A CB -0.927 18.054 19.000 -0.032 0.000 0.810 436 A HN 0.632 nan 8.150 nan 0.000 0.446 437 T N -3.495 111.025 114.554 -0.056 0.000 3.037 437 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 437 T C 1.195 175.790 174.700 -0.175 0.000 1.073 437 T CA 0.658 62.688 62.100 -0.118 0.000 1.091 437 T CB -0.342 68.428 68.868 -0.163 0.000 0.935 437 T HN 0.260 nan 8.240 nan 0.000 0.488 438 F N 0.734 120.619 119.950 -0.107 0.000 2.754 438 F HA 0.372 4.899 4.527 -0.000 0.000 0.297 438 F C 1.037 176.884 175.800 0.078 0.000 1.122 438 F CA -0.130 57.850 58.000 -0.034 0.000 1.400 438 F CB 0.091 39.058 39.000 -0.056 0.000 1.117 438 F HN 0.300 nan 8.300 nan 0.000 0.587 439 H N 1.809 120.972 119.070 0.155 0.000 2.855 439 H HA 0.168 4.723 4.556 -0.000 0.000 0.238 439 H C 1.721 177.065 175.328 0.027 0.000 1.847 439 H CA -0.312 55.791 56.048 0.092 0.000 1.368 439 H CB -0.063 29.746 29.762 0.079 0.000 1.758 439 H HN 0.344 nan 8.280 nan 0.000 0.546 440 I N -1.791 118.860 120.570 0.135 0.000 3.111 440 I HA 0.072 4.242 4.170 -0.000 0.000 0.272 440 I C 0.009 176.133 176.117 0.011 0.000 1.268 440 I CA 0.707 62.035 61.300 0.046 0.000 1.467 440 I CB 0.142 38.162 38.000 0.035 0.000 1.087 440 I HN 0.277 nan 8.210 nan 0.000 0.467 441 E N 1.113 121.314 120.200 0.002 0.000 2.288 441 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 441 E C -0.188 176.324 176.600 -0.148 0.000 0.885 441 E CA -0.789 55.578 56.400 -0.054 0.000 0.767 441 E CB 2.318 32.004 29.700 -0.022 0.000 1.220 441 E HN 0.013 nan 8.360 nan 0.000 0.427 442 K N 0.956 121.175 120.400 -0.301 0.000 2.113 442 K HA -0.158 4.161 4.320 -0.000 0.000 0.208 442 K C 1.579 177.761 176.600 -0.696 0.000 1.047 442 K CA 1.663 57.579 56.287 -0.618 0.000 0.928 442 K CB -0.125 31.748 32.500 -1.045 0.000 0.716 442 K HN 0.645 nan 8.250 nan 0.000 0.446 443 G N -0.212 108.327 108.800 -0.436 0.000 3.042 443 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.212 443 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.212 443 G C 1.065 175.976 174.900 0.018 0.000 1.166 443 G CA 0.050 45.125 45.100 -0.041 0.000 0.767 443 G HN 0.130 nan 8.290 nan 0.000 0.546 444 T N 1.641 116.173 114.554 -0.038 0.000 2.653 444 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 444 T C 2.239 176.891 174.700 -0.080 0.000 1.035 444 T CA 0.953 63.035 62.100 -0.029 0.000 1.154 444 T CB -0.162 68.698 68.868 -0.012 0.000 0.862 444 T HN 0.104 nan 8.240 nan 0.000 0.441 445 L N 0.918 122.074 121.223 -0.113 0.000 2.127 445 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 445 L C 2.708 179.578 176.870 -0.001 0.000 1.089 445 L CA 1.067 55.835 54.840 -0.120 0.000 0.757 445 L CB -1.253 40.757 42.059 -0.082 0.000 0.899 445 L HN 0.457 nan 8.230 nan 0.000 0.434 446 C N -1.362 117.992 119.300 0.091 0.000 2.422 446 C HA -0.161 4.299 4.460 -0.000 0.000 0.279 446 C C 2.482 177.616 174.990 0.240 0.000 1.305 446 C CA 0.144 59.297 59.018 0.225 0.000 1.757 446 C CB -1.061 26.860 27.740 0.301 0.000 1.962 446 C HN 0.550 nan 8.230 nan 0.000 0.499 447 Q N 0.754 120.651 119.800 0.162 0.000 2.500 447 Q HA -0.016 4.324 4.340 -0.000 0.000 0.213 447 Q C 2.269 178.348 176.000 0.132 0.000 0.974 447 Q CA 0.995 56.900 55.803 0.169 0.000 0.918 447 Q CB -0.299 28.510 28.738 0.119 0.000 0.980 447 Q HN 0.836 nan 8.270 nan 0.000 0.505 448 G N -0.295 108.543 108.800 0.064 0.000 2.471 448 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 448 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 448 G C 1.171 176.137 174.900 0.109 0.000 1.125 448 G CA 0.843 45.977 45.100 0.058 0.000 0.775 448 G HN 0.387 nan 8.290 nan 0.000 0.548 449 C N -1.492 117.820 119.300 0.020 0.000 2.878 449 C HA 0.305 4.765 4.460 -0.000 0.000 0.490 449 C C 0.739 175.666 174.990 -0.105 0.000 1.339 449 C CA -0.747 58.176 59.018 -0.158 0.000 2.353 449 C CB -0.265 27.299 27.740 -0.294 0.000 3.174 449 C HN 0.391 nan 8.230 nan 0.000 0.569 450 H N 2.655 121.831 119.070 0.177 0.000 2.855 450 H HA 0.134 4.690 4.556 -0.000 0.000 0.238 450 H C 0.462 175.960 175.328 0.282 0.000 1.847 450 H CA 0.215 56.389 56.048 0.210 0.000 1.368 450 H CB -0.770 29.100 29.762 0.180 0.000 1.758 450 H HN 0.745 nan 8.280 nan 0.000 0.546 451 H N 0.149 119.377 119.070 0.264 0.000 2.671 451 H HA 0.050 4.606 4.556 -0.000 0.000 0.372 451 H C 0.266 175.667 175.328 0.123 0.000 1.227 451 H CA -0.731 55.422 56.048 0.175 0.000 1.426 451 H CB 0.741 30.564 29.762 0.101 0.000 1.480 451 H HN 0.240 nan 8.280 nan 0.000 0.611 452 N N -0.816 117.910 118.700 0.042 0.000 2.800 452 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 452 N C -0.944 174.573 175.510 0.011 0.000 1.078 452 N CA 1.416 54.423 53.050 -0.073 0.000 0.804 452 N CB -1.497 36.834 38.487 -0.259 0.000 1.135 452 N HN 0.838 nan 8.380 nan 0.000 0.565 453 S N -2.118 113.628 115.700 0.077 0.000 2.579 453 S HA 0.770 5.240 4.470 -0.000 0.000 0.272 453 S C -3.077 171.572 174.600 0.083 0.000 1.141 453 S CA -1.208 57.037 58.200 0.074 0.000 0.843 453 S CB 3.083 66.340 63.200 0.094 0.000 1.122 453 S HN -0.155 nan 8.310 nan 0.000 0.468 454 P HA 0.335 nan 4.420 nan 0.000 0.268 454 P C -0.626 176.730 177.300 0.094 0.000 1.208 454 P CA -0.106 63.036 63.100 0.069 0.000 0.777 454 P CB 0.215 31.948 31.700 0.055 0.000 0.875 455 A N 1.927 124.807 122.820 0.101 0.000 2.524 455 A HA 0.458 4.778 4.320 -0.000 0.000 0.250 455 A C 0.449 178.141 177.584 0.181 0.000 1.078 455 A CA 0.792 52.909 52.037 0.134 0.000 0.761 455 A CB -0.591 18.467 19.000 0.097 0.000 1.012 455 A HN 0.486 nan 8.150 nan 0.000 0.500 456 S N 1.598 117.443 115.700 0.242 0.000 2.578 456 S HA 0.359 4.829 4.470 -0.000 0.000 0.272 456 S C 0.285 174.923 174.600 0.064 0.000 1.145 456 S CA -0.598 57.723 58.200 0.201 0.000 0.835 456 S CB 0.372 63.614 63.200 0.070 0.000 1.104 456 S HN 0.695 nan 8.310 nan 0.000 0.458 457 L N 1.829 122.880 121.223 -0.287 0.000 2.313 457 L HA 0.132 4.472 4.340 -0.000 0.000 0.214 457 L C 0.920 177.639 176.870 -0.251 0.000 1.119 457 L CA 1.602 56.110 54.840 -0.553 0.000 0.809 457 L CB -0.124 41.496 42.059 -0.732 0.000 0.933 457 L HN 0.921 nan 8.230 nan 0.000 0.449 458 T N -1.997 112.462 114.554 -0.159 0.000 3.331 458 T HA 0.430 4.780 4.350 -0.000 0.000 0.381 458 T C -2.370 172.268 174.700 -0.103 0.000 1.656 458 T CA -1.577 60.452 62.100 -0.119 0.000 1.453 458 T CB 0.699 69.515 68.868 -0.087 0.000 1.066 458 T HN -0.096 nan 8.240 nan 0.000 0.655 459 P HA 0.506 nan 4.420 nan 0.000 0.276 459 P C -2.524 174.735 177.300 -0.069 0.000 1.244 459 P CA -1.367 61.641 63.100 -0.153 0.000 0.801 459 P CB -0.091 31.334 31.700 -0.457 0.000 1.006 460 P HA 0.307 nan 4.420 nan 0.000 0.277 460 P C -0.333 177.035 177.300 0.113 0.000 1.271 460 P CA -0.493 62.641 63.100 0.057 0.000 0.795 460 P CB 0.656 32.396 31.700 0.067 0.000 1.101 461 K N -0.426 120.038 120.400 0.108 0.000 2.168 461 K HA 0.137 4.457 4.320 -0.000 0.000 0.258 461 K C 1.138 177.832 176.600 0.156 0.000 1.010 461 K CA -0.429 55.941 56.287 0.139 0.000 0.929 461 K CB 0.216 32.782 32.500 0.109 0.000 0.998 461 K HN 0.422 nan 8.250 nan 0.000 0.479 462 C N 1.027 120.419 119.300 0.154 0.000 2.425 462 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 462 C C 2.499 177.559 174.990 0.117 0.000 1.280 462 C CA 0.946 60.030 59.018 0.109 0.000 1.744 462 C CB -1.145 26.524 27.740 -0.118 0.000 1.989 462 C HN 0.918 nan 8.230 nan 0.000 0.491 463 A N 1.718 124.591 122.820 0.088 0.000 2.070 463 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 463 A C 2.292 179.925 177.584 0.082 0.000 1.159 463 A CA 1.985 54.073 52.037 0.084 0.000 0.656 463 A CB -0.756 18.295 19.000 0.084 0.000 0.800 463 A HN 0.753 nan 8.150 nan 0.000 0.453 464 S N -0.855 114.896 115.700 0.085 0.000 2.419 464 S HA -0.174 4.296 4.470 -0.000 0.000 0.235 464 S C 1.136 175.763 174.600 0.045 0.000 1.019 464 S CA 1.155 59.391 58.200 0.060 0.000 0.982 464 S CB -1.292 61.946 63.200 0.063 0.000 0.789 464 S HN 1.354 nan 8.310 nan 0.000 0.490 465 C N -0.546 118.790 119.300 0.062 0.000 3.181 465 C HA 0.578 5.038 4.460 -0.000 0.000 0.216 465 C C -0.623 174.293 174.990 -0.124 0.000 1.834 465 C CA -0.932 58.074 59.018 -0.020 0.000 1.208 465 C CB -1.233 26.473 27.740 -0.056 0.000 2.103 465 C HN 0.480 nan 8.230 nan 0.000 0.579 466 H N 0.898 119.965 119.070 -0.004 0.000 3.240 466 H HA 0.408 4.964 4.556 -0.000 0.000 0.326 466 H C 0.714 176.028 175.328 -0.024 0.000 1.015 466 H CA 0.483 56.517 56.048 -0.023 0.000 1.504 466 H CB 1.825 31.547 29.762 -0.067 0.000 1.754 466 H HN 0.769 nan 8.280 nan 0.000 0.505 467 G N 3.305 112.152 108.800 0.079 0.000 2.341 467 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.231 467 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.231 467 G C 0.330 175.272 174.900 0.070 0.000 1.206 467 G CA -0.143 44.995 45.100 0.062 0.000 0.865 467 G HN 0.518 nan 8.290 nan 0.000 0.515 468 K N 2.251 122.697 120.400 0.076 0.000 2.323 468 K HA 0.036 4.356 4.320 -0.000 0.000 0.259 468 K C -2.030 174.633 176.600 0.106 0.000 0.993 468 K CA -0.513 55.831 56.287 0.096 0.000 0.866 468 K CB 0.092 32.662 32.500 0.117 0.000 0.997 468 K HN 0.233 nan 8.250 nan 0.000 0.524 469 P HA 0.114 nan 4.420 nan 0.000 0.214 469 P C -0.684 176.615 177.300 -0.002 0.000 1.807 469 P CA 0.283 63.402 63.100 0.032 0.000 0.921 469 P CB -0.237 31.445 31.700 -0.031 0.000 1.835 470 F N -0.448 119.504 119.950 0.003 0.000 2.706 470 F HA 0.216 4.743 4.527 -0.000 0.000 0.308 470 F C 0.383 176.184 175.800 0.002 0.000 1.095 470 F CA -0.058 57.944 58.000 0.002 0.000 1.244 470 F CB 0.617 39.618 39.000 0.002 0.000 1.063 470 F HN -0.124 nan 8.300 nan 0.000 0.582 471 D N -0.052 120.412 120.400 0.107 0.000 2.412 471 D HA 0.378 5.018 4.640 -0.000 0.000 0.224 471 D C 0.939 177.248 176.300 0.015 0.000 1.093 471 D CA 0.087 54.130 54.000 0.071 0.000 0.850 471 D CB 1.611 42.453 40.800 0.070 0.000 1.046 471 D HN 0.137 nan 8.370 nan 0.000 0.507 472 A N 2.938 125.759 122.820 0.002 0.000 1.972 472 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 472 A C 1.564 179.150 177.584 0.003 0.000 1.169 472 A CA 1.325 53.355 52.037 -0.013 0.000 0.635 472 A CB 0.016 19.005 19.000 -0.017 0.000 0.810 472 A HN 0.530 nan 8.150 nan 0.000 0.446 473 D N -0.965 119.444 120.400 0.016 0.000 2.525 473 D HA 0.106 4.746 4.640 -0.000 0.000 0.261 473 D C 0.527 176.838 176.300 0.019 0.000 1.379 473 D CA -0.049 53.961 54.000 0.017 0.000 1.074 473 D CB 0.048 40.859 40.800 0.019 0.000 0.939 473 D HN 0.144 nan 8.370 nan 0.000 0.272 474 R N -0.228 120.285 120.500 0.022 0.000 2.298 474 R HA 0.587 4.927 4.340 -0.000 0.000 0.310 474 R C -0.158 176.157 176.300 0.026 0.000 1.068 474 R CA -0.147 55.966 56.100 0.021 0.000 0.957 474 R CB 1.167 31.478 30.300 0.018 0.000 1.003 474 R HN 0.271 nan 8.270 nan 0.000 0.454 475 G N 2.376 111.191 108.800 0.024 0.000 2.744 475 G HA2 0.070 4.030 3.960 -0.000 0.000 0.286 475 G HA3 0.070 4.030 3.960 -0.000 0.000 0.286 475 G C -1.082 173.832 174.900 0.023 0.000 1.497 475 G CA -0.537 44.580 45.100 0.028 0.000 1.070 475 G HN 0.445 nan 8.290 nan 0.000 0.539 476 D N 2.087 122.497 120.400 0.016 0.000 2.419 476 D HA 0.133 4.773 4.640 -0.000 0.000 0.236 476 D C 1.499 177.808 176.300 0.015 0.000 1.165 476 D CA -0.158 53.845 54.000 0.006 0.000 0.882 476 D CB 0.909 41.703 40.800 -0.009 0.000 1.201 476 D HN 0.709 nan 8.370 nan 0.000 0.443 477 R N 1.826 122.336 120.500 0.017 0.000 2.122 477 R HA -0.188 4.152 4.340 -0.000 0.000 0.341 477 R C -2.486 173.876 176.300 0.103 0.000 0.988 477 R CA 0.131 56.263 56.100 0.053 0.000 1.028 477 R CB -2.474 27.849 30.300 0.039 0.000 0.746 477 R HN 0.283 nan 8.270 nan 0.000 0.422 478 P HA 0.112 nan 4.420 nan 0.000 0.266 478 P C -0.067 177.335 177.300 0.170 0.000 1.195 478 P CA 0.893 64.077 63.100 0.139 0.000 0.768 478 P CB 0.381 32.142 31.700 0.100 0.000 0.838 479 G N 1.700 110.542 108.800 0.070 0.000 2.651 479 G HA2 0.072 4.032 3.960 -0.000 0.000 0.260 479 G HA3 0.072 4.032 3.960 -0.000 0.000 0.260 479 G C 0.911 175.796 174.900 -0.024 0.000 1.216 479 G CA -0.483 44.647 45.100 0.050 0.000 0.913 479 G HN 0.495 nan 8.290 nan 0.000 0.535 480 L N 0.038 121.230 121.223 -0.051 0.000 2.010 480 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 480 L C 2.822 179.537 176.870 -0.258 0.000 1.077 480 L CA 2.650 57.370 54.840 -0.199 0.000 0.773 480 L CB -0.409 41.599 42.059 -0.085 0.000 0.892 480 L HN 0.760 nan 8.230 nan 0.000 0.436 481 K N -1.324 119.017 120.400 -0.099 0.000 2.057 481 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 481 K C 1.942 178.435 176.600 -0.179 0.000 1.050 481 K CA 1.237 57.465 56.287 -0.099 0.000 0.935 481 K CB -0.184 32.220 32.500 -0.159 0.000 0.715 481 K HN 0.416 nan 8.250 nan 0.000 0.439 482 A N 1.033 123.770 122.820 -0.138 0.000 1.930 482 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 482 A C 2.303 179.834 177.584 -0.089 0.000 1.175 482 A CA 1.661 53.649 52.037 -0.081 0.000 0.627 482 A CB -0.684 18.293 19.000 -0.038 0.000 0.815 482 A HN 0.473 nan 8.150 nan 0.000 0.443 483 A N -1.077 121.616 122.820 -0.212 0.000 1.877 483 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 483 A C 2.078 179.480 177.584 -0.304 0.000 1.186 483 A CA 1.609 53.435 52.037 -0.352 0.000 0.620 483 A CB -0.827 17.744 19.000 -0.715 0.000 0.822 483 A HN 0.538 nan 8.150 nan 0.000 0.443 484 Y N -0.330 119.850 120.300 -0.199 0.000 2.145 484 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 484 Y C 2.507 178.362 175.900 -0.075 0.000 1.145 484 Y CA 1.515 59.510 58.100 -0.175 0.000 1.148 484 Y CB -1.069 37.319 38.460 -0.120 0.000 0.981 484 Y HN 0.513 nan 8.280 nan 0.000 0.507 485 H N -0.947 118.124 119.070 0.002 0.000 2.357 485 H HA -0.191 4.365 4.556 -0.000 0.000 0.301 485 H C 2.238 177.510 175.328 -0.093 0.000 1.082 485 H CA 1.111 57.132 56.048 -0.045 0.000 1.342 485 H CB 0.069 29.826 29.762 -0.009 0.000 1.389 485 H HN 0.397 nan 8.280 nan 0.000 0.511 486 Q N 1.005 120.823 119.800 0.030 0.000 2.119 486 Q HA -0.194 4.145 4.340 -0.000 0.000 0.201 486 Q C 2.298 178.218 176.000 -0.134 0.000 0.972 486 Q CA 1.377 57.162 55.803 -0.029 0.000 0.847 486 Q CB 0.160 28.902 28.738 0.007 0.000 0.903 486 Q HN 0.490 nan 8.270 nan 0.000 0.433 487 Q N -0.533 119.119 119.800 -0.245 0.000 2.020 487 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 487 Q C 2.233 177.994 176.000 -0.398 0.000 0.974 487 Q CA 1.776 57.301 55.803 -0.463 0.000 0.829 487 Q CB -0.035 28.312 28.738 -0.651 0.000 0.894 487 Q HN 0.558 nan 8.270 nan 0.000 0.433 488 C N 0.463 119.558 119.300 -0.341 0.000 2.432 488 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 488 C C 2.639 177.323 174.990 -0.509 0.000 1.249 488 C CA 0.788 59.538 59.018 -0.447 0.000 1.725 488 C CB -0.987 26.535 27.740 -0.363 0.000 2.028 488 C HN 0.600 nan 8.230 nan 0.000 0.477 489 M N 1.221 120.644 119.600 -0.295 0.000 2.288 489 M HA 0.050 4.530 4.480 -0.000 0.000 0.266 489 M C 2.459 178.678 176.300 -0.135 0.000 1.072 489 M CA 1.703 56.886 55.300 -0.195 0.000 1.132 489 M CB -0.832 31.687 32.600 -0.134 0.000 1.386 489 M HN 0.562 nan 8.290 nan 0.000 0.432 490 G N 0.050 108.770 108.800 -0.134 0.000 2.418 490 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 490 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 490 G C 1.717 176.576 174.900 -0.067 0.000 1.158 490 G CA 1.008 46.066 45.100 -0.071 0.000 0.771 490 G HN 0.535 nan 8.290 nan 0.000 0.545 491 C N 0.347 119.558 119.300 -0.148 0.000 2.432 491 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 491 C C 2.565 177.564 174.990 0.015 0.000 1.249 491 C CA 1.513 60.477 59.018 -0.090 0.000 1.725 491 C CB -1.372 26.278 27.740 -0.151 0.000 2.028 491 C HN 0.655 nan 8.230 nan 0.000 0.477 492 H N 0.164 119.210 119.070 -0.039 0.000 2.357 492 H HA -0.166 4.390 4.556 -0.000 0.000 0.296 492 H C 1.792 177.106 175.328 -0.023 0.000 1.108 492 H CA 1.864 57.893 56.048 -0.032 0.000 1.273 492 H CB -0.075 29.658 29.762 -0.048 0.000 1.367 492 H HN 0.561 nan 8.280 nan 0.000 0.498 493 D N 0.209 120.665 120.400 0.094 0.000 2.149 493 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 493 D C 2.105 178.431 176.300 0.044 0.000 0.972 493 D CA 0.773 54.804 54.000 0.052 0.000 0.835 493 D CB -0.130 40.688 40.800 0.030 0.000 0.966 493 D HN 0.347 nan 8.370 nan 0.000 0.476 494 R N -0.240 120.287 120.500 0.046 0.000 2.153 494 R HA 0.166 4.506 4.340 -0.000 0.000 0.218 494 R C 1.994 178.324 176.300 0.049 0.000 1.072 494 R CA 0.509 56.637 56.100 0.046 0.000 0.990 494 R CB 0.040 30.372 30.300 0.054 0.000 0.889 494 R HN 0.189 nan 8.270 nan 0.000 0.452 495 M N 0.449 120.083 119.600 0.058 0.000 2.495 495 M HA 0.086 4.566 4.480 -0.000 0.000 0.237 495 M C -0.134 176.188 176.300 0.037 0.000 1.131 495 M CA 0.391 55.723 55.300 0.053 0.000 1.032 495 M CB 0.624 33.265 32.600 0.068 0.000 1.513 495 M HN -0.108 nan 8.290 nan 0.000 0.488 496 K N 0.677 121.097 120.400 0.034 0.000 3.129 496 K HA -0.145 4.175 4.320 -0.000 0.000 0.273 496 K C -0.503 176.096 176.600 -0.002 0.000 1.123 496 K CA 0.519 56.815 56.287 0.016 0.000 0.800 496 K CB -2.105 30.401 32.500 0.010 0.000 1.238 496 K HN 0.335 nan 8.250 nan 0.000 0.492 497 I N 1.521 122.088 120.570 -0.005 0.000 2.618 497 I HA -0.027 4.142 4.170 -0.000 0.000 0.284 497 I C 2.080 178.142 176.117 -0.092 0.000 1.146 497 I CA 0.618 61.877 61.300 -0.068 0.000 1.425 497 I CB 0.957 38.871 38.000 -0.144 0.000 1.383 497 I HN 0.264 nan 8.210 nan 0.000 0.562 498 E N 5.900 126.046 120.200 -0.091 0.000 2.122 498 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 498 E C 0.069 176.606 176.600 -0.104 0.000 0.977 498 E CA 0.883 57.237 56.400 -0.077 0.000 0.820 498 E CB 0.591 30.258 29.700 -0.055 0.000 0.770 498 E HN 0.502 nan 8.360 nan 0.000 0.462 499 K N 1.442 121.756 120.400 -0.144 0.000 2.464 499 K HA 0.352 4.671 4.320 -0.000 0.000 0.253 499 K C -2.537 173.922 176.600 -0.236 0.000 0.933 499 K CA -1.949 54.249 56.287 -0.148 0.000 0.801 499 K CB 2.150 34.590 32.500 -0.099 0.000 1.271 499 K HN 0.045 nan 8.250 nan 0.000 0.430 500 P HA 0.148 nan 4.420 nan 0.000 0.274 500 P C -1.157 176.064 177.300 -0.131 0.000 1.260 500 P CA -0.503 62.512 63.100 -0.142 0.000 0.793 500 P CB 0.658 32.291 31.700 -0.111 0.000 1.048 501 A N 1.132 123.900 122.820 -0.086 0.000 2.324 501 A HA 0.274 4.593 4.320 -0.000 0.000 0.330 501 A C 1.190 178.738 177.584 -0.060 0.000 1.165 501 A CA -0.736 51.264 52.037 -0.062 0.000 0.813 501 A CB 0.151 19.121 19.000 -0.049 0.000 1.197 501 A HN 0.497 nan 8.150 nan 0.000 0.484 502 N N 1.086 119.760 118.700 -0.043 0.000 2.334 502 N HA -0.155 4.585 4.740 -0.000 0.000 0.187 502 N C 1.493 176.956 175.510 -0.077 0.000 1.016 502 N CA 2.064 55.072 53.050 -0.071 0.000 0.879 502 N CB -0.241 38.214 38.487 -0.054 0.000 0.965 502 N HN 0.832 nan 8.380 nan 0.000 0.438 503 T N -2.613 111.911 114.554 -0.050 0.000 3.081 503 T HA 0.287 4.637 4.350 -0.000 0.000 0.255 503 T C 1.011 175.688 174.700 -0.038 0.000 1.113 503 T CA 0.103 62.182 62.100 -0.035 0.000 1.082 503 T CB 0.123 68.981 68.868 -0.017 0.000 0.939 503 T HN 0.162 nan 8.240 nan 0.000 0.506 504 A N 0.918 123.702 122.820 -0.060 0.000 3.078 504 A HA 0.506 4.826 4.320 -0.000 0.000 0.279 504 A C 1.750 179.273 177.584 -0.102 0.000 1.594 504 A CA -0.694 51.307 52.037 -0.060 0.000 1.301 504 A CB -1.592 17.374 19.000 -0.058 0.000 1.162 504 A HN 0.568 nan 8.150 nan 0.000 0.585 505 C N -0.035 119.215 119.300 -0.084 0.000 2.318 505 C HA -0.274 4.186 4.460 -0.000 0.000 0.272 505 C C 2.723 177.600 174.990 -0.188 0.000 1.156 505 C CA 1.838 60.771 59.018 -0.141 0.000 1.783 505 C CB -1.596 26.144 27.740 0.001 0.000 2.023 505 C HN 0.943 nan 8.230 nan 0.000 0.437 506 V N -0.025 119.871 119.914 -0.029 0.000 2.867 506 V HA -0.124 3.996 4.120 -0.000 0.000 0.260 506 V C 1.591 177.656 176.094 -0.049 0.000 1.099 506 V CA 2.553 64.863 62.300 0.018 0.000 1.122 506 V CB -0.847 31.028 31.823 0.086 0.000 0.708 506 V HN 0.391 nan 8.190 nan 0.000 0.490 507 D N -0.685 119.660 120.400 -0.093 0.000 2.312 507 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 507 D C 1.758 177.982 176.300 -0.127 0.000 0.964 507 D CA 1.384 55.331 54.000 -0.089 0.000 0.877 507 D CB 0.038 40.787 40.800 -0.085 0.000 0.924 507 D HN 0.616 nan 8.370 nan 0.000 0.515 508 C N -0.734 118.415 119.300 -0.252 0.000 2.800 508 C HA 0.150 4.610 4.460 -0.000 0.000 0.379 508 C C -0.160 174.641 174.990 -0.315 0.000 1.304 508 C CA -0.129 58.700 59.018 -0.314 0.000 1.960 508 C CB -0.382 27.045 27.740 -0.520 0.000 2.599 508 C HN 0.363 nan 8.230 nan 0.000 0.578 509 H N -0.834 118.158 119.070 -0.131 0.000 3.239 509 H HA 0.521 5.077 4.556 -0.000 0.000 0.320 509 H C -0.831 174.482 175.328 -0.026 0.000 1.074 509 H CA -0.777 55.211 56.048 -0.100 0.000 1.553 509 H CB -0.494 29.186 29.762 -0.136 0.000 1.752 509 H HN 0.010 nan 8.280 nan 0.000 0.513 510 K N 1.863 122.367 120.400 0.174 0.000 2.397 510 K HA 0.081 4.400 4.320 -0.000 0.000 0.265 510 K C 0.328 177.107 176.600 0.297 0.000 0.982 510 K CA -0.026 56.378 56.287 0.195 0.000 0.931 510 K CB 0.727 33.295 32.500 0.113 0.000 0.943 510 K HN 0.803 nan 8.250 nan 0.000 0.501 511 E N 0.309 120.660 120.200 0.252 0.000 2.280 511 E HA 0.711 5.061 4.350 -0.000 0.000 0.264 511 E C 0.122 176.751 176.600 0.048 0.000 1.064 511 E CA -1.124 55.373 56.400 0.161 0.000 0.900 511 E CB 0.967 30.680 29.700 0.023 0.000 1.123 511 E HN 0.687 nan 8.360 nan 0.000 0.418 512 R N 0.000 120.482 120.500 -0.030 0.000 2.786 512 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 512 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 512 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 512 R HN 0.000 nan 8.270 nan 0.000 0.535