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 1zl2_1_E DATA FIRST_RESID 5003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQXXXXXXX XXXQTESHAV KIVVEAARRL DATA SEQUENCE L 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 5003 K HA 0.000 nan 4.320 nan 0.000 0.191 5003 K C 0.000 176.583 176.600 -0.028 0.000 0.988 5003 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 5003 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 5004 S N 0.519 116.193 115.700 -0.043 0.000 2.535 5004 S HA 0.381 4.850 4.470 -0.001 0.000 0.272 5004 S C -1.276 173.304 174.600 -0.032 0.000 1.149 5004 S CA -0.425 57.749 58.200 -0.043 0.000 0.888 5004 S CB 1.337 64.484 63.200 -0.089 0.000 1.110 5004 S HN 0.087 nan 8.310 nan 0.000 0.463 5005 D N 1.560 121.953 120.400 -0.012 0.000 2.349 5005 D HA 0.190 4.829 4.640 -0.001 0.000 0.214 5005 D C 0.600 176.911 176.300 0.018 0.000 1.063 5005 D CA 0.723 54.725 54.000 0.003 0.000 0.847 5005 D CB 0.791 41.597 40.800 0.010 0.000 0.933 5005 D HN 0.472 nan 8.370 nan 0.000 0.513 5006 V N -2.715 117.207 119.914 0.012 0.000 3.040 5006 V HA 0.397 4.517 4.120 -0.001 0.000 0.312 5006 V C 0.866 176.981 176.094 0.034 0.000 1.115 5006 V CA -1.018 61.313 62.300 0.051 0.000 0.998 5006 V CB 1.732 33.589 31.823 0.058 0.000 1.042 5006 V HN -0.166 nan 8.190 nan 0.000 0.433 5007 F N 0.828 120.742 119.950 -0.060 0.000 2.186 5007 F HA 0.009 4.535 4.527 -0.001 0.000 0.299 5007 F C 1.921 177.520 175.800 -0.336 0.000 1.090 5007 F CA 2.548 60.429 58.000 -0.198 0.000 1.307 5007 F CB 0.118 38.975 39.000 -0.239 0.000 1.019 5007 F HN 0.843 nan 8.300 nan 0.000 0.489 5008 H N -1.710 117.414 119.070 0.089 0.000 2.594 5008 H HA 0.231 4.786 4.556 -0.002 0.000 0.274 5008 H C 1.979 177.307 175.328 0.001 0.000 0.982 5008 H CA 0.693 56.769 56.048 0.046 0.000 1.228 5008 H CB -0.254 29.574 29.762 0.111 0.000 1.447 5008 H HN 0.087 nan 8.280 nan 0.000 0.485 5009 L N 0.056 121.320 121.223 0.068 0.000 2.275 5009 L HA 0.064 4.403 4.340 -0.001 0.000 0.215 5009 L C 1.214 178.200 176.870 0.194 0.000 1.119 5009 L CA 0.875 55.781 54.840 0.111 0.000 0.790 5009 L CB -0.450 41.625 42.059 0.026 0.000 0.919 5009 L HN 0.571 nan 8.230 nan 0.000 0.443 5010 G N 1.011 109.805 108.800 -0.010 0.000 2.246 5010 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.273 5010 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.273 5010 G C -0.141 174.804 174.900 0.076 0.000 1.055 5010 G CA 0.115 45.182 45.100 -0.054 0.000 0.851 5010 G HN 0.258 nan 8.290 nan 0.000 0.500 5011 L N -0.259 120.989 121.223 0.042 0.000 2.333 5011 L HA 0.859 5.198 4.340 -0.001 0.000 0.263 5011 L C 0.714 177.593 176.870 0.015 0.000 1.014 5011 L CA -0.589 54.274 54.840 0.038 0.000 0.820 5011 L CB 2.421 44.508 42.059 0.047 0.000 1.352 5011 L HN 0.349 nan 8.230 nan 0.000 0.421 5012 T N -3.434 111.126 114.554 0.010 0.000 2.942 5012 T HA 0.390 4.739 4.350 -0.001 0.000 0.289 5012 T C 0.586 175.290 174.700 0.006 0.000 1.044 5012 T CA -0.924 61.178 62.100 0.004 0.000 1.023 5012 T CB 2.044 70.911 68.868 -0.002 0.000 1.123 5012 T HN 0.512 nan 8.240 nan 0.000 0.512 5013 K N 0.420 120.823 120.400 0.005 0.000 2.103 5013 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 5013 K C 2.076 178.676 176.600 -0.001 0.000 1.048 5013 K CA 1.546 57.835 56.287 0.004 0.000 0.930 5013 K CB -0.351 32.152 32.500 0.004 0.000 0.716 5013 K HN 0.583 nan 8.250 nan 0.000 0.444 5014 N N 1.498 120.196 118.700 -0.003 0.000 2.149 5014 N HA -0.173 4.566 4.740 -0.001 0.000 0.188 5014 N C 1.160 176.665 175.510 -0.008 0.000 1.019 5014 N CA 1.485 54.532 53.050 -0.006 0.000 0.857 5014 N CB -0.077 38.406 38.487 -0.007 0.000 0.997 5014 N HN 0.106 nan 8.380 nan 0.000 0.426 5015 D N -0.373 120.023 120.400 -0.007 0.000 2.178 5015 D HA -0.113 4.526 4.640 -0.001 0.000 0.201 5015 D C 1.607 177.902 176.300 -0.008 0.000 0.980 5015 D CA 0.674 54.668 54.000 -0.010 0.000 0.842 5015 D CB -0.154 40.643 40.800 -0.004 0.000 0.948 5015 D HN 0.268 nan 8.370 nan 0.000 0.472 5016 L N 0.447 121.668 121.223 -0.004 0.000 2.291 5016 L HA -0.014 4.325 4.340 -0.001 0.000 0.214 5016 L C 0.778 177.642 176.870 -0.009 0.000 1.120 5016 L CA 0.702 55.538 54.840 -0.006 0.000 0.799 5016 L CB -0.472 41.582 42.059 -0.009 0.000 0.925 5016 L HN 0.045 nan 8.230 nan 0.000 0.446 5017 Q N -0.387 119.407 119.800 -0.009 0.000 2.453 5017 Q HA -0.289 4.050 4.340 -0.001 0.000 0.294 5017 Q C 1.132 177.126 176.000 -0.010 0.000 1.295 5017 Q CA 0.396 56.193 55.803 -0.009 0.000 0.853 5017 Q CB -2.176 26.556 28.738 -0.009 0.000 1.193 5017 Q HN 0.639 nan 8.270 nan 0.000 0.461 5018 G N -1.831 106.962 108.800 -0.011 0.000 2.159 5018 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.256 5018 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.256 5018 G C 0.312 175.199 174.900 -0.021 0.000 0.977 5018 G CA 0.274 45.366 45.100 -0.014 0.000 0.652 5018 G HN 1.163 nan 8.290 nan 0.000 0.531 5019 A N -0.436 122.369 122.820 -0.025 0.000 2.531 5019 A HA 0.565 4.884 4.320 -0.001 0.000 0.236 5019 A C 1.063 178.612 177.584 -0.059 0.000 1.062 5019 A CA 1.423 53.436 52.037 -0.039 0.000 0.760 5019 A CB 0.231 19.209 19.000 -0.037 0.000 0.995 5019 A HN 0.585 nan 8.150 nan 0.000 0.501 5020 Q N 0.571 120.326 119.800 -0.076 0.000 2.185 5020 Q HA 0.327 4.666 4.340 -0.001 0.000 0.234 5020 Q C -0.507 175.393 176.000 -0.167 0.000 0.819 5020 Q CA -0.006 55.737 55.803 -0.101 0.000 0.961 5020 Q CB 0.772 29.471 28.738 -0.065 0.000 1.140 5020 Q HN 0.722 nan 8.270 nan 0.000 0.492 5021 L N 0.660 121.787 121.223 -0.160 0.000 2.386 5021 L HA 0.825 5.164 4.340 -0.001 0.000 0.271 5021 L C -1.764 174.985 176.870 -0.202 0.000 0.993 5021 L CA -0.668 54.051 54.840 -0.200 0.000 0.819 5021 L CB 1.717 43.707 42.059 -0.115 0.000 1.294 5021 L HN -0.083 nan 8.230 nan 0.000 0.414 5022 A N 5.761 128.409 122.820 -0.287 0.000 2.371 5022 A HA 0.703 5.022 4.320 -0.001 0.000 0.311 5022 A C -1.026 176.521 177.584 -0.062 0.000 1.068 5022 A CA -0.544 51.391 52.037 -0.170 0.000 0.744 5022 A CB 1.156 20.029 19.000 -0.213 0.000 1.239 5022 A HN 0.672 nan 8.150 nan 0.000 0.435 5023 I N 2.568 123.137 120.570 -0.001 0.000 2.331 5023 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 5023 I C -0.253 175.905 176.117 0.069 0.000 0.998 5023 I CA -0.672 60.647 61.300 0.032 0.000 1.267 5023 I CB 1.763 39.772 38.000 0.015 0.000 1.386 5023 I HN 0.465 nan 8.210 nan 0.000 0.476 5024 V N 5.683 125.656 119.914 0.098 0.000 2.289 5024 V HA 0.507 4.626 4.120 -0.001 0.000 0.272 5024 V C -2.518 173.625 176.094 0.082 0.000 1.026 5024 V CA -1.813 60.557 62.300 0.117 0.000 0.807 5024 V CB 0.480 32.411 31.823 0.179 0.000 1.044 5024 V HN 0.479 nan 8.190 nan 0.000 0.443 5025 P HA 0.343 nan 4.420 nan 0.000 0.278 5025 P C 0.859 178.186 177.300 0.046 0.000 1.266 5025 P CA 0.159 63.282 63.100 0.039 0.000 0.807 5025 P CB 2.019 33.729 31.700 0.016 0.000 1.094 5026 G N -0.430 108.388 108.800 0.029 0.000 2.459 5026 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.213 5026 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.213 5026 G C 0.336 175.241 174.900 0.009 0.000 1.155 5026 G CA 0.397 45.511 45.100 0.024 0.000 0.811 5026 G HN 0.502 nan 8.290 nan 0.000 0.534 5027 D N 0.398 120.798 120.400 -0.001 0.000 2.295 5027 D HA 0.280 4.919 4.640 -0.001 0.000 0.248 5027 D C -1.486 174.808 176.300 -0.010 0.000 1.154 5027 D CA -2.224 51.767 54.000 -0.015 0.000 0.857 5027 D CB 2.044 42.830 40.800 -0.022 0.000 1.117 5027 D HN -0.081 nan 8.370 nan 0.000 0.468 5028 P HA -0.128 nan 4.420 nan 0.000 0.217 5028 P C 0.765 178.059 177.300 -0.010 0.000 1.148 5028 P CA 1.008 64.114 63.100 0.009 0.000 0.828 5028 P CB 0.441 32.145 31.700 0.006 0.000 0.783 5029 E N -1.192 118.992 120.200 -0.026 0.000 2.204 5029 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 5029 E C 2.052 178.605 176.600 -0.078 0.000 0.989 5029 E CA 0.674 57.048 56.400 -0.044 0.000 0.824 5029 E CB -0.390 29.288 29.700 -0.036 0.000 0.756 5029 E HN 0.016 nan 8.360 nan 0.000 0.477 5030 R N -0.001 120.457 120.500 -0.069 0.000 2.240 5030 R HA 0.007 4.346 4.340 -0.001 0.000 0.203 5030 R C 1.785 178.004 176.300 -0.134 0.000 1.011 5030 R CA 0.309 56.357 56.100 -0.085 0.000 1.007 5030 R CB -0.032 30.238 30.300 -0.049 0.000 0.911 5030 R HN 0.136 nan 8.270 nan 0.000 0.468 5031 V N 0.959 120.789 119.914 -0.140 0.000 2.233 5031 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 5031 V C 2.379 178.183 176.094 -0.484 0.000 1.050 5031 V CA 2.252 64.432 62.300 -0.200 0.000 1.010 5031 V CB -0.533 31.238 31.823 -0.085 0.000 0.637 5031 V HN 0.413 nan 8.190 nan 0.000 0.444 5032 E N 0.227 119.975 120.200 -0.755 0.000 2.085 5032 E HA -0.277 4.073 4.350 -0.001 0.000 0.194 5032 E C 2.233 178.426 176.600 -0.677 0.000 0.994 5032 E CA 1.588 57.243 56.400 -1.241 0.000 0.801 5032 E CB -0.074 29.032 29.700 -0.990 0.000 0.743 5032 E HN 0.625 nan 8.360 nan 0.000 0.453 5033 K N 0.143 120.312 120.400 -0.386 0.000 2.057 5033 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 5033 K C 2.240 178.724 176.600 -0.193 0.000 1.049 5033 K CA 1.507 57.653 56.287 -0.235 0.000 0.931 5033 K CB -0.152 32.256 32.500 -0.153 0.000 0.714 5033 K HN 0.253 nan 8.250 nan 0.000 0.440 5034 I N 1.145 121.603 120.570 -0.186 0.000 2.202 5034 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 5034 I C 2.569 178.616 176.117 -0.118 0.000 1.091 5034 I CA 0.984 62.212 61.300 -0.121 0.000 1.368 5034 I CB -0.397 37.550 38.000 -0.087 0.000 1.058 5034 I HN 0.140 nan 8.210 nan 0.000 0.410 5035 A N 0.841 123.556 122.820 -0.175 0.000 1.933 5035 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 5035 A C 2.485 180.028 177.584 -0.069 0.000 1.175 5035 A CA 1.723 53.705 52.037 -0.091 0.000 0.628 5035 A CB -0.804 18.150 19.000 -0.076 0.000 0.814 5035 A HN 0.433 nan 8.150 nan 0.000 0.444 5036 A N -0.503 122.225 122.820 -0.152 0.000 2.186 5036 A HA 0.035 4.354 4.320 -0.001 0.000 0.219 5036 A C 1.864 179.419 177.584 -0.047 0.000 1.159 5036 A CA 1.223 53.208 52.037 -0.087 0.000 0.680 5036 A CB -0.524 18.400 19.000 -0.126 0.000 0.787 5036 A HN 0.499 nan 8.150 nan 0.000 0.467 5037 L N -1.492 119.700 121.223 -0.052 0.000 2.558 5037 L HA 0.149 4.488 4.340 -0.001 0.000 0.225 5037 L C 0.982 177.840 176.870 -0.021 0.000 1.128 5037 L CA -0.003 54.813 54.840 -0.039 0.000 0.868 5037 L CB -0.333 41.697 42.059 -0.048 0.000 1.006 5037 L HN 0.433 nan 8.230 nan 0.000 0.454 5038 M N -1.403 118.193 119.600 -0.007 0.000 2.872 5038 M HA 0.315 4.794 4.480 -0.001 0.000 0.290 5038 M C -0.683 175.629 176.300 0.020 0.000 1.180 5038 M CA -0.876 54.428 55.300 0.006 0.000 0.839 5038 M CB 1.126 33.734 32.600 0.013 0.000 1.667 5038 M HN -0.201 nan 8.290 nan 0.000 0.512 5039 D N 0.905 121.318 120.400 0.021 0.000 2.313 5039 D HA 0.186 4.825 4.640 -0.001 0.000 0.247 5039 D C -0.430 175.895 176.300 0.041 0.000 1.094 5039 D CA 0.006 54.021 54.000 0.026 0.000 0.925 5039 D CB 0.640 41.449 40.800 0.015 0.000 1.188 5039 D HN 0.414 nan 8.370 nan 0.000 0.430 5040 K N -0.267 120.159 120.400 0.043 0.000 3.311 5040 K HA -0.143 4.176 4.320 -0.001 0.000 0.270 5040 K C -2.274 174.375 176.600 0.082 0.000 0.927 5040 K CA 0.142 56.458 56.287 0.049 0.000 0.706 5040 K CB -1.269 31.248 32.500 0.029 0.000 1.418 5040 K HN 0.390 nan 8.250 nan 0.000 0.459 5041 P HA 0.185 nan 4.420 nan 0.000 0.276 5041 P C -0.485 176.974 177.300 0.265 0.000 1.230 5041 P CA -0.160 63.096 63.100 0.261 0.000 0.776 5041 P CB 1.690 33.571 31.700 0.302 0.000 0.888 5042 V N 2.853 122.857 119.914 0.149 0.000 3.012 5042 V HA 0.367 4.486 4.120 -0.001 0.000 0.307 5042 V C -0.542 175.030 176.094 -0.869 0.000 1.166 5042 V CA -1.101 61.012 62.300 -0.312 0.000 0.974 5042 V CB 2.522 34.233 31.823 -0.188 0.000 1.040 5042 V HN 0.532 nan 8.190 nan 0.000 0.428 5043 K N 4.675 124.141 120.400 -1.555 0.000 2.382 5043 K HA 0.403 4.722 4.320 -0.001 0.000 0.275 5043 K C -0.068 176.118 176.600 -0.690 0.000 1.009 5043 K CA 0.432 55.713 56.287 -1.676 0.000 0.970 5043 K CB 0.902 32.699 32.500 -1.172 0.000 0.934 5043 K HN 0.662 nan 8.250 nan 0.000 0.479 5044 L N 1.519 122.469 121.223 -0.454 0.000 2.670 5044 L HA 0.502 4.841 4.340 -0.001 0.000 0.177 5044 L C 0.348 177.145 176.870 -0.122 0.000 1.181 5044 L CA 0.176 54.900 54.840 -0.193 0.000 0.856 5044 L CB 0.081 42.096 42.059 -0.074 0.000 1.205 5044 L HN 0.785 nan 8.230 nan 0.000 0.506 5045 A N -1.012 121.769 122.820 -0.066 0.000 2.599 5045 A HA 0.667 4.986 4.320 -0.001 0.000 0.290 5045 A C -1.264 176.273 177.584 -0.078 0.000 1.101 5045 A CA -0.261 51.738 52.037 -0.063 0.000 0.674 5045 A CB 1.860 20.901 19.000 0.068 0.000 1.277 5045 A HN -0.049 nan 8.150 nan 0.000 0.419 5046 S N 0.328 115.843 115.700 -0.308 0.000 2.706 5046 S HA 0.618 5.087 4.470 -0.001 0.000 0.270 5046 S C -1.887 172.400 174.600 -0.521 0.000 1.163 5046 S CA -0.494 57.567 58.200 -0.232 0.000 1.042 5046 S CB 0.305 63.438 63.200 -0.113 0.000 1.079 5046 S HN 0.722 nan 8.310 nan 0.000 0.474 5047 H N 4.190 123.345 119.070 0.142 0.000 2.877 5047 H HA 0.538 5.093 4.556 -0.001 0.000 0.347 5047 H C 0.464 175.876 175.328 0.140 0.000 1.042 5047 H CA -0.597 55.536 56.048 0.142 0.000 1.276 5047 H CB 1.304 31.172 29.762 0.176 0.000 1.681 5047 H HN 0.657 nan 8.280 nan 0.000 0.521 5048 R N 0.883 121.465 120.500 0.137 0.000 3.815 5048 R HA -0.214 4.125 4.340 -0.001 0.000 0.470 5048 R C 1.073 177.269 176.300 -0.173 0.000 0.241 5048 R CA 1.539 57.623 56.100 -0.026 0.000 1.481 5048 R CB -0.962 29.311 30.300 -0.045 0.000 0.988 5048 R HN 0.868 nan 8.270 nan 0.000 0.570 5049 E N 2.096 122.011 120.200 -0.476 0.000 2.445 5049 E HA 0.061 4.410 4.350 -0.001 0.000 0.189 5049 E C 0.033 176.384 176.600 -0.414 0.000 1.069 5049 E CA 0.394 56.532 56.400 -0.437 0.000 0.871 5049 E CB -0.232 29.202 29.700 -0.442 0.000 0.991 5049 E HN 0.396 nan 8.360 nan 0.000 0.481 5050 F N 1.520 121.523 119.950 0.088 0.000 2.309 5050 F HA 0.288 4.814 4.527 -0.002 0.000 0.366 5050 F C 0.214 176.073 175.800 0.097 0.000 1.104 5050 F CA -0.716 57.345 58.000 0.102 0.000 1.179 5050 F CB 1.329 40.413 39.000 0.139 0.000 1.437 5050 F HN -0.300 nan 8.300 nan 0.000 0.528 5051 T N 2.011 116.703 114.554 0.229 0.000 2.771 5051 T HA 0.446 4.795 4.350 -0.001 0.000 0.281 5051 T C -0.232 174.617 174.700 0.248 0.000 0.982 5051 T CA -0.713 61.506 62.100 0.198 0.000 0.978 5051 T CB 1.115 70.081 68.868 0.163 0.000 0.930 5051 T HN 0.527 nan 8.240 nan 0.000 0.447 5052 S N 2.351 118.201 115.700 0.249 0.000 2.513 5052 S HA 0.809 5.278 4.470 -0.001 0.000 0.299 5052 S C -1.562 173.224 174.600 0.310 0.000 1.087 5052 S CA -0.975 57.378 58.200 0.255 0.000 1.012 5052 S CB 1.380 64.679 63.200 0.166 0.000 1.044 5052 S HN 0.663 nan 8.310 nan 0.000 0.485 5053 W N 0.794 122.109 121.300 0.025 0.000 3.031 5053 W HA 0.676 5.334 4.660 -0.003 0.000 0.337 5053 W C 0.009 176.532 176.519 0.007 0.000 1.187 5053 W CA -0.764 56.588 57.345 0.013 0.000 1.166 5053 W CB 1.994 31.459 29.460 0.008 0.000 1.437 5053 W HN 0.771 nan 8.180 nan 0.000 0.551 5054 R N 1.449 122.066 120.500 0.195 0.000 2.740 5054 R HA 0.895 5.235 4.340 -0.001 0.000 0.282 5054 R C -0.724 175.659 176.300 0.138 0.000 0.969 5054 R CA -0.389 55.781 56.100 0.117 0.000 0.918 5054 R CB 1.800 32.122 30.300 0.037 0.000 1.175 5054 R HN 0.639 nan 8.270 nan 0.000 0.464 5055 A N 2.117 124.995 122.820 0.098 0.000 2.566 5055 A HA 0.567 4.886 4.320 -0.001 0.000 0.291 5055 A C -1.577 176.034 177.584 0.043 0.000 1.278 5055 A CA -0.628 51.460 52.037 0.085 0.000 0.711 5055 A CB 1.793 20.848 19.000 0.092 0.000 1.332 5055 A HN 0.692 nan 8.150 nan 0.000 0.478 5056 E N -0.319 119.901 120.200 0.033 0.000 2.308 5056 E HA 0.642 4.991 4.350 -0.001 0.000 0.275 5056 E C -2.167 174.439 176.600 0.009 0.000 0.890 5056 E CA -0.406 56.004 56.400 0.016 0.000 0.754 5056 E CB 1.772 31.480 29.700 0.014 0.000 1.207 5056 E HN 0.534 nan 8.360 nan 0.000 0.426 5057 L N 3.742 124.965 121.223 0.001 0.000 2.409 5057 L HA 0.323 4.662 4.340 -0.001 0.000 0.272 5057 L C -0.957 175.909 176.870 -0.006 0.000 0.980 5057 L CA -0.686 54.152 54.840 -0.004 0.000 0.826 5057 L CB 1.844 43.898 42.059 -0.008 0.000 1.268 5057 L HN 0.706 nan 8.230 nan 0.000 0.407 5058 D N 3.008 123.405 120.400 -0.006 0.000 2.751 5058 D HA -0.201 4.438 4.640 -0.001 0.000 0.233 5058 D C 1.146 177.443 176.300 -0.005 0.000 1.149 5058 D CA 1.644 55.640 54.000 -0.006 0.000 0.682 5058 D CB -0.909 39.886 40.800 -0.008 0.000 1.068 5058 D HN 1.099 nan 8.370 nan 0.000 0.429 5059 G N -1.257 107.541 108.800 -0.003 0.000 2.162 5059 G HA2 -0.389 3.570 3.960 -0.001 0.000 0.260 5059 G HA3 -0.389 3.570 3.960 -0.001 0.000 0.260 5059 G C 0.222 175.120 174.900 -0.004 0.000 0.976 5059 G CA 0.844 45.942 45.100 -0.003 0.000 0.655 5059 G HN 0.492 nan 8.290 nan 0.000 0.533 5060 K N 0.405 120.802 120.400 -0.006 0.000 2.207 5060 K HA 0.773 5.092 4.320 -0.001 0.000 0.255 5060 K C 0.468 177.064 176.600 -0.007 0.000 0.941 5060 K CA 0.143 56.425 56.287 -0.009 0.000 0.825 5060 K CB 1.942 34.434 32.500 -0.013 0.000 1.119 5060 K HN 0.593 nan 8.250 nan 0.000 0.430 5061 A N 2.032 124.846 122.820 -0.009 0.000 2.425 5061 A HA 0.459 4.778 4.320 -0.001 0.000 0.249 5061 A C -0.458 177.119 177.584 -0.012 0.000 1.084 5061 A CA -0.285 51.749 52.037 -0.006 0.000 0.781 5061 A CB 0.281 19.277 19.000 -0.007 0.000 1.019 5061 A HN 0.424 nan 8.150 nan 0.000 0.490 5062 V N 3.590 123.503 119.914 -0.002 0.000 2.876 5062 V HA 0.415 4.534 4.120 -0.001 0.000 0.312 5062 V C -0.559 175.541 176.094 0.010 0.000 1.085 5062 V CA -0.652 61.642 62.300 -0.010 0.000 0.945 5062 V CB 1.916 33.736 31.823 -0.006 0.000 1.017 5062 V HN 0.761 nan 8.190 nan 0.000 0.428 5063 I N 3.381 123.948 120.570 -0.005 0.000 2.493 5063 I HA 0.575 4.744 4.170 -0.001 0.000 0.298 5063 I C -0.469 175.674 176.117 0.044 0.000 0.998 5063 I CA -0.620 60.696 61.300 0.027 0.000 1.137 5063 I CB 2.071 40.072 38.000 0.002 0.000 1.310 5063 I HN 0.277 nan 8.210 nan 0.000 0.445 5064 V N 4.919 124.892 119.914 0.097 0.000 2.483 5064 V HA 0.426 4.546 4.120 -0.001 0.000 0.297 5064 V C -0.570 175.606 176.094 0.136 0.000 1.027 5064 V CA -0.494 61.861 62.300 0.093 0.000 0.855 5064 V CB 2.086 33.953 31.823 0.073 0.000 0.995 5064 V HN 0.896 nan 8.190 nan 0.000 0.424 5065 C N 5.048 124.425 119.300 0.128 0.000 2.551 5065 C HA 0.711 5.170 4.460 -0.001 0.000 0.332 5065 C C 0.544 175.636 174.990 0.169 0.000 1.139 5065 C CA -0.348 58.770 59.018 0.166 0.000 1.328 5065 C CB 1.154 28.993 27.740 0.165 0.000 1.903 5065 C HN 1.055 nan 8.230 nan 0.000 0.459 5066 S N 3.303 119.111 115.700 0.180 0.000 2.593 5066 S HA 0.395 4.864 4.470 -0.001 0.000 0.269 5066 S C 0.897 175.644 174.600 0.246 0.000 1.334 5066 S CA 0.445 58.739 58.200 0.156 0.000 1.015 5066 S CB 1.267 64.527 63.200 0.100 0.000 0.912 5066 S HN 1.102 nan 8.310 nan 0.000 0.541 5067 T N -2.051 112.612 114.554 0.181 0.000 2.985 5067 T HA 0.545 4.894 4.350 -0.001 0.000 0.254 5067 T C 1.139 175.914 174.700 0.125 0.000 1.021 5067 T CA 0.365 62.606 62.100 0.236 0.000 0.957 5067 T CB -0.752 68.201 68.868 0.142 0.000 1.047 5067 T HN 1.970 nan 8.240 nan 0.000 0.511 5068 G N 1.549 110.352 108.800 0.005 0.000 2.760 5068 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.246 5068 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.246 5068 G C -0.688 174.195 174.900 -0.028 0.000 1.359 5068 G CA -0.517 44.536 45.100 -0.078 0.000 0.861 5068 G HN 0.625 nan 8.290 nan 0.000 0.541 5069 I N 2.056 122.601 120.570 -0.043 0.000 2.365 5069 I HA 0.547 4.716 4.170 -0.001 0.000 0.291 5069 I C 1.091 177.202 176.117 -0.010 0.000 1.004 5069 I CA 0.781 62.067 61.300 -0.022 0.000 1.311 5069 I CB 0.783 38.763 38.000 -0.034 0.000 1.401 5069 I HN 2.075 nan 8.210 nan 0.000 0.491 5070 G N 3.871 112.672 108.800 0.002 0.000 2.690 5070 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.686 5070 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.686 5070 G C 0.587 175.490 174.900 0.004 0.000 1.277 5070 G CA -0.435 44.667 45.100 0.003 0.000 0.799 5070 G HN 0.958 nan 8.290 nan 0.000 0.613 5071 G N 0.330 109.128 108.800 -0.004 0.000 2.442 5071 G HA2 0.067 4.026 3.960 -0.001 0.000 0.219 5071 G HA3 0.067 4.026 3.960 -0.001 0.000 0.219 5071 G C 0.123 175.021 174.900 -0.003 0.000 1.141 5071 G CA 2.092 47.186 45.100 -0.011 0.000 0.763 5071 G HN 0.686 nan 8.290 nan 0.000 0.554 5072 P HA -0.131 nan 4.420 nan 0.000 0.214 5072 P C 2.496 179.824 177.300 0.046 0.000 1.163 5072 P CA 2.426 65.528 63.100 0.004 0.000 0.883 5072 P CB -0.227 31.471 31.700 -0.002 0.000 0.788 5073 S N -1.975 113.768 115.700 0.071 0.000 2.383 5073 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 5073 S C 1.947 176.689 174.600 0.237 0.000 1.026 5073 S CA 1.842 60.153 58.200 0.185 0.000 0.981 5073 S CB -1.975 61.273 63.200 0.079 0.000 0.818 5073 S HN 0.095 nan 8.310 nan 0.000 0.472 5074 T N 3.033 117.655 114.554 0.113 0.000 2.746 5074 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 5074 T C 2.341 177.029 174.700 -0.019 0.000 1.039 5074 T CA 1.798 63.933 62.100 0.058 0.000 1.142 5074 T CB -0.728 68.139 68.868 -0.003 0.000 0.866 5074 T HN 0.795 nan 8.240 nan 0.000 0.444 5075 S N 1.288 116.978 115.700 -0.017 0.000 2.399 5075 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 5075 S C 2.065 176.651 174.600 -0.024 0.000 1.022 5075 S CA 0.772 58.956 58.200 -0.026 0.000 0.983 5075 S CB -0.742 62.533 63.200 0.125 0.000 0.803 5075 S HN 0.509 nan 8.310 nan 0.000 0.480 5076 I N 2.112 122.656 120.570 -0.043 0.000 2.193 5076 I HA -0.087 4.082 4.170 -0.001 0.000 0.240 5076 I C 3.137 179.103 176.117 -0.252 0.000 1.084 5076 I CA 1.073 62.275 61.300 -0.164 0.000 1.365 5076 I CB -0.766 37.058 38.000 -0.293 0.000 1.064 5076 I HN 0.424 nan 8.210 nan 0.000 0.410 5077 A N 0.589 123.237 122.820 -0.286 0.000 1.883 5077 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 5077 A C 2.427 179.963 177.584 -0.079 0.000 1.186 5077 A CA 1.909 53.787 52.037 -0.265 0.000 0.624 5077 A CB -1.038 17.937 19.000 -0.041 0.000 0.822 5077 A HN 0.240 nan 8.150 nan 0.000 0.444 5078 V N 0.194 120.037 119.914 -0.118 0.000 2.343 5078 V HA -0.249 3.870 4.120 -0.001 0.000 0.247 5078 V C 2.640 178.664 176.094 -0.117 0.000 1.051 5078 V CA 2.483 64.633 62.300 -0.251 0.000 1.036 5078 V CB -0.764 30.713 31.823 -0.576 0.000 0.654 5078 V HN 0.772 nan 8.190 nan 0.000 0.451 5079 E N 0.930 121.076 120.200 -0.090 0.000 2.051 5079 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 5079 E C 2.080 178.706 176.600 0.043 0.000 0.991 5079 E CA 1.956 58.354 56.400 -0.003 0.000 0.799 5079 E CB -0.314 29.410 29.700 0.040 0.000 0.748 5079 E HN 0.680 nan 8.360 nan 0.000 0.449 5080 E N -0.142 120.070 120.200 0.020 0.000 2.152 5080 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 5080 E C 2.245 178.885 176.600 0.065 0.000 0.983 5080 E CA 0.835 57.258 56.400 0.038 0.000 0.818 5080 E CB -0.091 29.613 29.700 0.006 0.000 0.758 5080 E HN 0.316 nan 8.360 nan 0.000 0.467 5081 L N 0.577 121.865 121.223 0.108 0.000 2.093 5081 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 5081 L C 2.579 179.553 176.870 0.172 0.000 1.085 5081 L CA 0.859 55.790 54.840 0.153 0.000 0.755 5081 L CB -0.394 41.834 42.059 0.282 0.000 0.904 5081 L HN 0.135 nan 8.230 nan 0.000 0.435 5082 A N -0.544 122.432 122.820 0.261 0.000 1.902 5082 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 5082 A C 2.202 179.852 177.584 0.110 0.000 1.181 5082 A CA 1.480 53.650 52.037 0.221 0.000 0.623 5082 A CB -0.448 18.671 19.000 0.198 0.000 0.818 5082 A HN 0.460 nan 8.150 nan 0.000 0.443 5083 Q N -0.688 119.165 119.800 0.088 0.000 2.170 5083 Q HA -0.055 4.284 4.340 -0.001 0.000 0.203 5083 Q C 1.675 177.704 176.000 0.048 0.000 0.976 5083 Q CA 1.191 57.031 55.803 0.062 0.000 0.858 5083 Q CB -0.243 28.530 28.738 0.058 0.000 0.907 5083 Q HN 0.692 nan 8.270 nan 0.000 0.433 5084 L N -1.482 119.769 121.223 0.047 0.000 2.554 5084 L HA 0.112 4.451 4.340 -0.001 0.000 0.226 5084 L C 1.229 178.108 176.870 0.015 0.000 1.137 5084 L CA 0.578 55.435 54.840 0.028 0.000 0.863 5084 L CB 0.262 42.336 42.059 0.026 0.000 0.985 5084 L HN 0.410 nan 8.230 nan 0.000 0.451 5085 G N -0.574 108.238 108.800 0.019 0.000 2.229 5085 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.189 5085 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.189 5085 G C 0.206 175.087 174.900 -0.032 0.000 1.000 5085 G CA -0.721 44.380 45.100 0.000 0.000 0.663 5085 G HN 0.033 nan 8.290 nan 0.000 0.493 5086 I N 1.411 121.945 120.570 -0.060 0.000 2.618 5086 I HA 0.313 4.483 4.170 -0.001 0.000 0.284 5086 I C 1.330 177.348 176.117 -0.163 0.000 1.146 5086 I CA 0.273 61.441 61.300 -0.220 0.000 1.425 5086 I CB 1.038 38.768 38.000 -0.450 0.000 1.383 5086 I HN 0.106 nan 8.210 nan 0.000 0.562 5087 R N 2.995 123.381 120.500 -0.190 0.000 2.453 5087 R HA 0.192 4.531 4.340 -0.001 0.000 0.233 5087 R C -0.158 176.130 176.300 -0.021 0.000 0.895 5087 R CA 0.246 56.329 56.100 -0.028 0.000 1.028 5087 R CB 0.518 30.815 30.300 -0.005 0.000 1.255 5087 R HN 0.522 nan 8.270 nan 0.000 0.571 5088 T N 1.417 115.838 114.554 -0.222 0.000 2.841 5088 T HA 0.583 4.933 4.350 -0.001 0.000 0.285 5088 T C -1.050 173.469 174.700 -0.302 0.000 0.991 5088 T CA -0.295 61.739 62.100 -0.110 0.000 0.966 5088 T CB 1.219 70.043 68.868 -0.074 0.000 0.962 5088 T HN -0.179 nan 8.240 nan 0.000 0.438 5089 F N 2.599 122.545 119.950 -0.007 0.000 2.493 5089 F HA 0.588 5.115 4.527 -0.000 0.000 0.329 5089 F C -0.264 175.531 175.800 -0.008 0.000 1.126 5089 F CA -1.159 56.836 58.000 -0.008 0.000 0.937 5089 F CB 1.382 40.373 39.000 -0.016 0.000 1.146 5089 F HN 0.226 nan 8.300 nan 0.000 0.442 5090 L N 4.185 125.493 121.223 0.141 0.000 2.316 5090 L HA 0.521 4.860 4.340 -0.001 0.000 0.280 5090 L C -0.084 176.836 176.870 0.083 0.000 1.006 5090 L CA -0.664 54.226 54.840 0.083 0.000 0.836 5090 L CB 1.719 43.798 42.059 0.034 0.000 1.221 5090 L HN 0.604 nan 8.230 nan 0.000 0.418 5091 R N 4.238 124.782 120.500 0.074 0.000 2.357 5091 R HA 0.546 4.885 4.340 -0.001 0.000 0.296 5091 R C -1.026 175.296 176.300 0.038 0.000 1.052 5091 R CA -0.380 55.755 56.100 0.058 0.000 0.988 5091 R CB 1.309 31.635 30.300 0.043 0.000 1.025 5091 R HN 0.558 nan 8.270 nan 0.000 0.469 5092 I N 3.921 124.511 120.570 0.033 0.000 2.499 5092 I HA 0.599 4.768 4.170 -0.001 0.000 0.288 5092 I C -0.910 175.220 176.117 0.022 0.000 1.048 5092 I CA -0.151 61.163 61.300 0.023 0.000 1.062 5092 I CB 1.690 39.700 38.000 0.016 0.000 1.238 5092 I HN 0.900 nan 8.210 nan 0.000 0.426 5093 G N 4.535 113.348 108.800 0.021 0.000 2.721 5093 G HA2 0.656 4.615 3.960 -0.001 0.000 0.296 5093 G HA3 0.656 4.615 3.960 -0.001 0.000 0.296 5093 G C -1.235 173.678 174.900 0.023 0.000 1.383 5093 G CA -0.389 44.724 45.100 0.021 0.000 0.788 5093 G HN 0.575 nan 8.290 nan 0.000 0.500 5094 T N -2.291 112.278 114.554 0.025 0.000 2.918 5094 T HA 0.766 5.115 4.350 -0.001 0.000 0.286 5094 T C -0.302 174.418 174.700 0.034 0.000 1.026 5094 T CA -0.637 61.480 62.100 0.028 0.000 1.031 5094 T CB 2.067 70.951 68.868 0.026 0.000 1.046 5094 T HN 0.879 nan 8.240 nan 0.000 0.479 5095 T N -0.361 114.213 114.554 0.033 0.000 2.787 5095 T HA 0.695 5.044 4.350 -0.001 0.000 0.297 5095 T C -0.868 173.851 174.700 0.031 0.000 1.221 5095 T CA -0.475 61.647 62.100 0.035 0.000 1.006 5095 T CB 1.444 70.329 68.868 0.028 0.000 1.328 5095 T HN 1.121 nan 8.240 nan 0.000 0.509 5096 G N 1.106 109.926 108.800 0.033 0.000 2.422 5096 G HA2 0.665 4.624 3.960 -0.001 0.000 0.317 5096 G HA3 0.665 4.624 3.960 -0.001 0.000 0.317 5096 G C -0.158 174.755 174.900 0.022 0.000 1.210 5096 G CA -0.175 44.941 45.100 0.027 0.000 0.930 5096 G HN 0.939 nan 8.290 nan 0.000 0.468 5097 A N 2.178 124.996 122.820 -0.004 0.000 2.351 5097 A HA 0.574 4.893 4.320 -0.001 0.000 0.257 5097 A C 1.124 178.687 177.584 -0.035 0.000 1.087 5097 A CA -0.437 51.577 52.037 -0.038 0.000 0.798 5097 A CB 0.321 19.285 19.000 -0.060 0.000 1.033 5097 A HN 1.290 nan 8.150 nan 0.000 0.488 5098 I N -2.324 118.202 120.570 -0.074 0.000 4.154 5098 I HA 0.238 4.407 4.170 -0.001 0.000 0.334 5098 I C -0.176 175.904 176.117 -0.062 0.000 1.371 5098 I CA -0.262 61.004 61.300 -0.057 0.000 1.110 5098 I CB 0.207 38.141 38.000 -0.111 0.000 1.085 5098 I HN 0.323 nan 8.210 nan 0.000 0.398 5099 Q N 3.120 122.868 119.800 -0.086 0.000 2.257 5099 Q HA 0.349 4.688 4.340 -0.001 0.000 0.255 5099 Q C -1.681 174.252 176.000 -0.112 0.000 0.920 5099 Q CA -2.131 53.618 55.803 -0.091 0.000 0.927 5099 Q CB 1.761 30.436 28.738 -0.105 0.000 1.229 5099 Q HN 0.081 nan 8.270 nan 0.000 0.433 5100 P HA -0.171 nan 4.420 nan 0.000 0.218 5100 P C 0.383 177.500 177.300 -0.305 0.000 1.148 5100 P CA 1.505 64.455 63.100 -0.250 0.000 0.822 5100 P CB 0.368 31.859 31.700 -0.348 0.000 0.784 5101 H N -0.984 118.055 119.070 -0.052 0.000 2.519 5101 H HA 0.339 4.894 4.556 -0.001 0.000 0.289 5101 H C 0.684 175.954 175.328 -0.097 0.000 1.040 5101 H CA -0.242 55.780 56.048 -0.043 0.000 1.165 5101 H CB -0.136 29.618 29.762 -0.013 0.000 1.462 5101 H HN 0.233 nan 8.280 nan 0.000 0.555 5102 I N 2.521 123.035 120.570 -0.093 0.000 2.330 5102 I HA 0.092 4.261 4.170 -0.001 0.000 0.286 5102 I C -0.196 175.889 176.117 -0.054 0.000 1.025 5102 I CA -0.502 60.664 61.300 -0.224 0.000 1.197 5102 I CB 0.746 38.533 38.000 -0.355 0.000 1.358 5102 I HN 0.033 nan 8.210 nan 0.000 0.467 5103 N N 5.326 124.046 118.700 0.034 0.000 2.482 5103 N HA 0.361 5.100 4.740 -0.001 0.000 0.279 5103 N C -0.349 175.180 175.510 0.031 0.000 1.182 5103 N CA -0.639 52.432 53.050 0.034 0.000 0.969 5103 N CB 1.839 40.359 38.487 0.054 0.000 1.201 5103 N HN 0.113 nan 8.380 nan 0.000 0.523 5104 V N 0.541 120.465 119.914 0.017 0.000 2.694 5104 V HA 0.207 4.326 4.120 -0.001 0.000 0.306 5104 V C 1.546 177.642 176.094 0.005 0.000 1.054 5104 V CA 1.473 63.780 62.300 0.011 0.000 1.161 5104 V CB 0.108 31.935 31.823 0.007 0.000 0.916 5104 V HN 1.083 nan 8.190 nan 0.000 0.490 5105 G N 3.468 112.265 108.800 -0.004 0.000 2.232 5105 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.226 5105 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.226 5105 G C -0.046 174.838 174.900 -0.027 0.000 0.996 5105 G CA 0.041 45.119 45.100 -0.037 0.000 0.626 5105 G HN 0.670 nan 8.290 nan 0.000 0.509 5106 D N 0.161 120.579 120.400 0.030 0.000 2.344 5106 D HA 0.535 5.175 4.640 -0.001 0.000 0.244 5106 D C 0.454 176.796 176.300 0.071 0.000 1.134 5106 D CA -0.019 54.026 54.000 0.075 0.000 0.930 5106 D CB 1.781 42.713 40.800 0.220 0.000 1.175 5106 D HN 0.196 nan 8.370 nan 0.000 0.437 5107 V N 1.685 121.639 119.914 0.067 0.000 2.513 5107 V HA 0.396 4.515 4.120 -0.001 0.000 0.299 5107 V C -0.076 176.069 176.094 0.084 0.000 1.035 5107 V CA -0.726 61.609 62.300 0.057 0.000 0.889 5107 V CB 1.428 33.271 31.823 0.033 0.000 0.988 5107 V HN 0.269 nan 8.190 nan 0.000 0.440 5108 L N 5.001 126.268 121.223 0.072 0.000 2.333 5108 L HA 0.662 5.001 4.340 -0.001 0.000 0.280 5108 L C -0.803 176.093 176.870 0.043 0.000 1.004 5108 L CA -0.812 54.073 54.840 0.076 0.000 0.820 5108 L CB 2.008 44.103 42.059 0.060 0.000 1.247 5108 L HN 0.307 nan 8.230 nan 0.000 0.416 5109 V N 1.650 121.587 119.914 0.039 0.000 2.384 5109 V HA 0.318 4.437 4.120 -0.001 0.000 0.287 5109 V C 0.199 176.305 176.094 0.020 0.000 1.020 5109 V CA -0.391 61.921 62.300 0.021 0.000 0.850 5109 V CB 1.815 33.644 31.823 0.010 0.000 0.987 5109 V HN 0.748 nan 8.190 nan 0.000 0.436 5110 T N 3.393 117.955 114.554 0.013 0.000 2.749 5110 T HA 0.205 4.554 4.350 -0.001 0.000 0.295 5110 T C 1.317 176.024 174.700 0.012 0.000 0.936 5110 T CA 0.184 62.288 62.100 0.006 0.000 1.060 5110 T CB 1.212 70.079 68.868 -0.003 0.000 0.904 5110 T HN 0.953 nan 8.240 nan 0.000 0.500 5111 T N 0.538 115.100 114.554 0.014 0.000 2.978 5111 T HA 0.498 4.847 4.350 -0.001 0.000 0.262 5111 T C 0.706 175.416 174.700 0.018 0.000 1.063 5111 T CA 0.256 62.372 62.100 0.026 0.000 1.140 5111 T CB 0.180 69.067 68.868 0.033 0.000 0.886 5111 T HN 0.774 nan 8.240 nan 0.000 0.470 5112 A N -0.039 122.780 122.820 -0.001 0.000 2.586 5112 A HA 0.674 4.993 4.320 -0.001 0.000 0.291 5112 A C -1.075 176.490 177.584 -0.032 0.000 1.062 5112 A CA -0.855 51.176 52.037 -0.010 0.000 0.666 5112 A CB 1.149 20.142 19.000 -0.013 0.000 1.281 5112 A HN 0.214 nan 8.150 nan 0.000 0.421 5113 S N -0.496 115.181 115.700 -0.037 0.000 2.566 5113 S HA 0.632 5.102 4.470 -0.001 0.000 0.298 5113 S C -0.477 174.066 174.600 -0.095 0.000 1.083 5113 S CA -0.578 57.580 58.200 -0.071 0.000 0.978 5113 S CB 1.758 64.926 63.200 -0.054 0.000 1.073 5113 S HN 0.914 nan 8.310 nan 0.000 0.491 5114 V N 2.850 122.656 119.914 -0.181 0.000 2.508 5114 V HA 0.213 4.333 4.120 -0.001 0.000 0.281 5114 V C 0.500 176.508 176.094 -0.144 0.000 1.041 5114 V CA -0.136 62.019 62.300 -0.242 0.000 1.016 5114 V CB 0.197 31.671 31.823 -0.583 0.000 0.984 5114 V HN 0.692 nan 8.190 nan 0.000 0.478 5115 R N 5.540 126.007 120.500 -0.054 0.000 2.612 5115 R HA 0.312 4.651 4.340 -0.001 0.000 0.273 5115 R C -0.053 176.281 176.300 0.057 0.000 1.376 5115 R CA -0.084 56.023 56.100 0.013 0.000 1.171 5115 R CB 0.012 30.343 30.300 0.052 0.000 1.151 5115 R HN 0.654 nan 8.270 nan 0.000 0.560 5116 L N 2.405 123.668 121.223 0.065 0.000 2.984 5116 L HA 0.160 4.499 4.340 -0.001 0.000 0.246 5116 L C 0.128 177.081 176.870 0.138 0.000 1.268 5116 L CA -0.318 54.628 54.840 0.177 0.000 1.054 5116 L CB -0.592 41.612 42.059 0.243 0.000 1.393 5116 L HN 0.527 nan 8.230 nan 0.000 0.532 5117 D N -1.402 119.054 120.400 0.093 0.000 2.525 5117 D HA 0.347 4.986 4.640 -0.001 0.000 0.249 5117 D C 0.722 177.067 176.300 0.075 0.000 1.072 5117 D CA -0.361 53.678 54.000 0.065 0.000 1.067 5117 D CB 1.833 42.653 40.800 0.033 0.000 1.282 5117 D HN -0.072 nan 8.370 nan 0.000 0.587 5118 G N -1.234 107.591 108.800 0.042 0.000 2.747 5118 G HA2 0.253 4.213 3.960 -0.001 0.000 0.202 5118 G HA3 0.253 4.213 3.960 -0.001 0.000 0.202 5118 G C 1.278 176.160 174.900 -0.031 0.000 1.090 5118 G CA 0.601 45.728 45.100 0.045 0.000 0.779 5118 G HN 0.615 nan 8.290 nan 0.000 0.535 5119 A N 1.869 124.622 122.820 -0.111 0.000 1.933 5119 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 5119 A C 2.689 180.340 177.584 0.113 0.000 1.175 5119 A CA 2.507 54.438 52.037 -0.178 0.000 0.628 5119 A CB -0.756 18.204 19.000 -0.066 0.000 0.814 5119 A HN 0.759 nan 8.150 nan 0.000 0.444 5120 S N 0.291 116.070 115.700 0.132 0.000 2.400 5120 S HA -0.141 4.329 4.470 -0.001 0.000 0.232 5120 S C 1.708 176.454 174.600 0.244 0.000 1.025 5120 S CA 1.554 59.871 58.200 0.196 0.000 0.993 5120 S CB -0.795 62.469 63.200 0.106 0.000 0.808 5120 S HN 0.458 nan 8.310 nan 0.000 0.478 5121 L N 0.726 122.072 121.223 0.205 0.000 2.456 5121 L HA 0.003 4.342 4.340 -0.001 0.000 0.224 5121 L C 2.208 179.196 176.870 0.198 0.000 1.148 5121 L CA 1.034 55.991 54.840 0.195 0.000 0.825 5121 L CB -0.670 41.502 42.059 0.188 0.000 0.937 5121 L HN 0.514 nan 8.230 nan 0.000 0.450 5122 H N -1.954 117.084 119.070 -0.053 0.000 2.539 5122 H HA 0.046 4.601 4.556 -0.001 0.000 0.267 5122 H C 1.185 176.155 175.328 -0.597 0.000 0.982 5122 H CA 0.349 56.211 56.048 -0.310 0.000 1.146 5122 H CB 0.464 29.984 29.762 -0.403 0.000 1.382 5122 H HN 0.335 nan 8.280 nan 0.000 0.577 5123 F N -0.220 119.750 119.950 0.033 0.000 2.699 5123 F HA 0.434 4.961 4.527 -0.001 0.000 0.295 5123 F C 0.829 176.539 175.800 -0.150 0.000 1.052 5123 F CA -0.027 57.932 58.000 -0.068 0.000 1.239 5123 F CB 1.045 39.987 39.000 -0.097 0.000 1.018 5123 F HN -0.037 nan 8.300 nan 0.000 0.627 5124 A N 0.448 123.288 122.820 0.033 0.000 2.589 5124 A HA 0.617 4.936 4.320 -0.001 0.000 0.296 5124 A C -2.788 174.817 177.584 0.035 0.000 1.062 5124 A CA -1.405 50.584 52.037 -0.081 0.000 0.686 5124 A CB 0.646 19.415 19.000 -0.385 0.000 1.282 5124 A HN -0.168 nan 8.150 nan 0.000 0.404 5125 P HA 0.096 nan 4.420 nan 0.000 0.271 5125 P C 0.816 178.195 177.300 0.132 0.000 1.233 5125 P CA -0.186 62.965 63.100 0.084 0.000 0.789 5125 P CB 0.459 32.205 31.700 0.077 0.000 0.951 5126 M N 1.372 121.038 119.600 0.110 0.000 2.267 5126 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 5126 M C 1.463 177.838 176.300 0.125 0.000 1.063 5126 M CA 1.924 57.293 55.300 0.115 0.000 1.090 5126 M CB -1.236 31.418 32.600 0.089 0.000 1.392 5126 M HN 0.299 nan 8.290 nan 0.000 0.422 5127 E N -0.858 119.415 120.200 0.121 0.000 2.265 5127 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 5127 E C 0.221 176.892 176.600 0.119 0.000 0.996 5127 E CA 0.533 56.993 56.400 0.100 0.000 0.832 5127 E CB -0.460 29.290 29.700 0.084 0.000 0.756 5127 E HN 0.488 nan 8.360 nan 0.000 0.491 5128 F N 2.406 122.375 119.950 0.032 0.000 2.484 5128 F HA 0.176 4.702 4.527 -0.002 0.000 0.360 5128 F C -1.983 173.832 175.800 0.025 0.000 1.101 5128 F CA -2.852 55.166 58.000 0.030 0.000 1.251 5128 F CB 0.598 39.622 39.000 0.039 0.000 1.132 5128 F HN -0.129 nan 8.300 nan 0.000 0.570 5129 P HA 0.165 nan 4.420 nan 0.000 0.281 5129 P C -1.301 176.044 177.300 0.075 0.000 1.252 5129 P CA -0.408 62.625 63.100 -0.112 0.000 0.778 5129 P CB 1.302 32.864 31.700 -0.231 0.000 0.895 5130 A N 4.161 127.037 122.820 0.094 0.000 3.063 5130 A HA 0.264 4.583 4.320 -0.001 0.000 0.263 5130 A C 0.298 177.912 177.584 0.049 0.000 1.736 5130 A CA -0.385 51.713 52.037 0.102 0.000 1.408 5130 A CB -0.901 18.132 19.000 0.056 0.000 1.108 5130 A HN 0.478 nan 8.150 nan 0.000 0.621 5131 V N 1.568 121.514 119.914 0.053 0.000 2.539 5131 V HA 0.701 4.821 4.120 -0.001 0.000 0.292 5131 V C 0.635 176.760 176.094 0.050 0.000 1.045 5131 V CA -0.167 62.150 62.300 0.028 0.000 0.945 5131 V CB 1.411 33.228 31.823 -0.009 0.000 0.993 5131 V HN 0.875 nan 8.190 nan 0.000 0.464 5132 A N 4.151 126.998 122.820 0.046 0.000 2.304 5132 A HA 0.437 4.757 4.320 -0.001 0.000 0.271 5132 A C -0.021 177.610 177.584 0.079 0.000 1.091 5132 A CA -0.273 51.796 52.037 0.054 0.000 0.812 5132 A CB 0.282 19.307 19.000 0.041 0.000 1.056 5132 A HN 1.036 nan 8.150 nan 0.000 0.489 5133 D N 0.101 120.550 120.400 0.081 0.000 2.389 5133 D HA 0.144 4.784 4.640 -0.001 0.000 0.247 5133 D C 0.665 177.038 176.300 0.122 0.000 1.128 5133 D CA -0.186 53.878 54.000 0.106 0.000 0.884 5133 D CB 0.204 41.058 40.800 0.089 0.000 1.194 5133 D HN 0.372 nan 8.370 nan 0.000 0.441 5134 F N 4.087 124.047 119.950 0.017 0.000 2.134 5134 F HA -0.098 4.429 4.527 -0.001 0.000 0.299 5134 F C 2.019 177.826 175.800 0.012 0.000 1.097 5134 F CA 1.725 59.732 58.000 0.011 0.000 1.264 5134 F CB -0.504 38.501 39.000 0.008 0.000 1.001 5134 F HN 0.503 nan 8.300 nan 0.000 0.479 5135 A N -0.568 122.199 122.820 -0.088 0.000 1.902 5135 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 5135 A C 2.383 179.861 177.584 -0.177 0.000 1.181 5135 A CA 1.819 53.748 52.037 -0.180 0.000 0.623 5135 A CB -1.653 17.333 19.000 -0.023 0.000 0.818 5135 A HN 0.561 nan 8.150 nan 0.000 0.443 5136 C N -1.201 118.047 119.300 -0.087 0.000 2.453 5136 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 5136 C C 3.045 177.980 174.990 -0.092 0.000 1.262 5136 C CA 1.493 60.474 59.018 -0.061 0.000 1.718 5136 C CB -1.485 26.253 27.740 -0.004 0.000 2.031 5136 C HN 0.646 nan 8.230 nan 0.000 0.480 5137 T N 0.557 115.046 114.554 -0.108 0.000 2.746 5137 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 5137 T C 1.799 176.394 174.700 -0.174 0.000 1.039 5137 T CA 2.144 64.183 62.100 -0.103 0.000 1.142 5137 T CB -0.527 68.310 68.868 -0.052 0.000 0.866 5137 T HN 0.585 nan 8.240 nan 0.000 0.444 5138 T N 2.007 116.355 114.554 -0.344 0.000 2.708 5138 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 5138 T C 2.418 177.002 174.700 -0.194 0.000 1.037 5138 T CA 1.259 63.145 62.100 -0.356 0.000 1.146 5138 T CB -0.617 67.889 68.868 -0.603 0.000 0.865 5138 T HN 0.442 nan 8.240 nan 0.000 0.435 5139 A N 1.097 123.817 122.820 -0.167 0.000 1.908 5139 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 5139 A C 2.314 179.855 177.584 -0.072 0.000 1.181 5139 A CA 1.349 53.325 52.037 -0.101 0.000 0.627 5139 A CB -0.873 18.079 19.000 -0.081 0.000 0.818 5139 A HN 0.486 nan 8.150 nan 0.000 0.445 5140 L N -0.790 120.393 121.223 -0.067 0.000 2.056 5140 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 5140 L C 2.537 179.384 176.870 -0.039 0.000 1.078 5140 L CA 1.005 55.820 54.840 -0.042 0.000 0.749 5140 L CB -0.547 41.494 42.059 -0.030 0.000 0.901 5140 L HN 0.245 nan 8.230 nan 0.000 0.433 5141 V N -0.145 119.738 119.914 -0.052 0.000 2.307 5141 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 5141 V C 2.343 178.412 176.094 -0.041 0.000 1.045 5141 V CA 1.794 64.069 62.300 -0.043 0.000 1.024 5141 V CB -0.464 31.331 31.823 -0.047 0.000 0.651 5141 V HN 0.453 nan 8.190 nan 0.000 0.449 5142 E N 0.161 120.330 120.200 -0.052 0.000 2.150 5142 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 5142 E C 2.263 178.843 176.600 -0.033 0.000 0.985 5142 E CA 1.173 57.547 56.400 -0.043 0.000 0.814 5142 E CB -0.259 29.410 29.700 -0.051 0.000 0.752 5142 E HN 0.613 nan 8.360 nan 0.000 0.466 5143 A N 1.384 124.183 122.820 -0.034 0.000 1.929 5143 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 5143 A C 2.368 179.942 177.584 -0.017 0.000 1.176 5143 A CA 1.295 53.317 52.037 -0.026 0.000 0.628 5143 A CB -0.397 18.587 19.000 -0.026 0.000 0.816 5143 A HN 0.271 nan 8.150 nan 0.000 0.444 5144 A N -0.034 122.777 122.820 -0.015 0.000 1.933 5144 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 5144 A C 2.068 179.648 177.584 -0.007 0.000 1.175 5144 A CA 1.747 53.782 52.037 -0.004 0.000 0.628 5144 A CB -0.343 18.651 19.000 -0.009 0.000 0.814 5144 A HN 0.526 nan 8.150 nan 0.000 0.444 5145 K N 0.283 120.673 120.400 -0.016 0.000 2.296 5145 K HA -0.048 4.271 4.320 -0.001 0.000 0.200 5145 K C 2.166 178.760 176.600 -0.011 0.000 1.048 5145 K CA 1.129 57.406 56.287 -0.017 0.000 0.966 5145 K CB -0.051 32.436 32.500 -0.021 0.000 0.754 5145 K HN 0.635 nan 8.250 nan 0.000 0.466 5146 S N 1.287 116.980 115.700 -0.012 0.000 2.453 5146 S HA -0.082 4.388 4.470 -0.001 0.000 0.231 5146 S C 1.728 176.324 174.600 -0.008 0.000 1.005 5146 S CA 0.662 58.855 58.200 -0.012 0.000 0.949 5146 S CB -0.511 62.679 63.200 -0.016 0.000 0.774 5146 S HN 0.464 nan 8.310 nan 0.000 0.510 5147 I N -2.659 117.911 120.570 -0.001 0.000 3.974 5147 I HA 0.613 4.782 4.170 -0.001 0.000 0.334 5147 I C 1.024 177.161 176.117 0.034 0.000 1.437 5147 I CA -0.125 61.181 61.300 0.009 0.000 1.113 5147 I CB -0.233 37.767 38.000 -0.001 0.000 1.063 5147 I HN 0.209 nan 8.210 nan 0.000 0.400 5148 G N 1.899 110.710 108.800 0.019 0.000 2.305 5148 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.287 5148 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.287 5148 G C 0.355 175.266 174.900 0.019 0.000 1.036 5148 G CA 0.249 45.358 45.100 0.015 0.000 0.887 5148 G HN 0.986 nan 8.290 nan 0.000 0.505 5149 A N -0.365 122.470 122.820 0.025 0.000 2.322 5149 A HA 0.748 5.067 4.320 -0.001 0.000 0.269 5149 A C 0.851 178.412 177.584 -0.038 0.000 1.094 5149 A CA 0.511 52.556 52.037 0.013 0.000 0.807 5149 A CB 0.585 19.611 19.000 0.044 0.000 1.047 5149 A HN 0.761 nan 8.150 nan 0.000 0.487 5150 T N 2.882 117.400 114.554 -0.060 0.000 2.743 5150 T HA 0.371 4.720 4.350 -0.001 0.000 0.290 5150 T C 0.145 174.738 174.700 -0.178 0.000 0.908 5150 T CA 0.553 62.583 62.100 -0.117 0.000 1.092 5150 T CB -0.302 68.519 68.868 -0.079 0.000 0.882 5150 T HN 0.628 nan 8.240 nan 0.000 0.531 5151 T N 4.532 118.940 114.554 -0.243 0.000 2.855 5151 T HA 0.394 4.744 4.350 -0.001 0.000 0.281 5151 T C -0.439 174.018 174.700 -0.406 0.000 1.007 5151 T CA -0.767 61.199 62.100 -0.223 0.000 1.009 5151 T CB 0.857 69.666 68.868 -0.099 0.000 0.983 5151 T HN 0.511 nan 8.240 nan 0.000 0.455 5152 H N 1.033 120.104 119.070 0.002 0.000 2.609 5152 H HA 0.499 5.055 4.556 -0.001 0.000 0.344 5152 H C -1.038 174.291 175.328 0.001 0.000 1.040 5152 H CA -0.452 55.598 56.048 0.003 0.000 1.216 5152 H CB 1.717 31.482 29.762 0.004 0.000 1.529 5152 H HN 0.267 nan 8.280 nan 0.000 0.519 5153 V N 2.693 122.666 119.914 0.099 0.000 2.417 5153 V HA 0.727 4.846 4.120 -0.001 0.000 0.291 5153 V C 0.580 176.707 176.094 0.056 0.000 1.024 5153 V CA -0.210 62.125 62.300 0.059 0.000 0.861 5153 V CB 1.368 33.213 31.823 0.036 0.000 0.985 5153 V HN 1.068 nan 8.190 nan 0.000 0.436 5154 G N 3.194 112.016 108.800 0.038 0.000 2.356 5154 G HA2 0.408 4.368 3.960 -0.001 0.000 0.281 5154 G HA3 0.408 4.368 3.960 -0.001 0.000 0.281 5154 G C -1.358 173.541 174.900 -0.003 0.000 1.246 5154 G CA -0.444 44.668 45.100 0.021 0.000 0.889 5154 G HN 0.487 nan 8.290 nan 0.000 0.486 5155 V N 0.744 120.646 119.914 -0.021 0.000 2.607 5155 V HA 0.632 4.751 4.120 -0.001 0.000 0.289 5155 V C 0.319 176.361 176.094 -0.088 0.000 1.053 5155 V CA 0.029 62.298 62.300 -0.052 0.000 0.996 5155 V CB 1.292 33.081 31.823 -0.058 0.000 0.995 5155 V HN 0.773 nan 8.190 nan 0.000 0.476 5156 T N 3.231 117.720 114.554 -0.108 0.000 2.863 5156 T HA 0.664 5.013 4.350 -0.001 0.000 0.285 5156 T C -0.186 174.393 174.700 -0.202 0.000 1.009 5156 T CA -0.308 61.710 62.100 -0.136 0.000 0.989 5156 T CB 1.701 70.523 68.868 -0.077 0.000 1.004 5156 T HN 0.923 nan 8.240 nan 0.000 0.455 5157 A N 2.050 124.703 122.820 -0.278 0.000 2.276 5157 A HA 0.648 4.967 4.320 -0.001 0.000 0.300 5157 A C 0.287 177.819 177.584 -0.086 0.000 1.235 5157 A CA -0.463 51.373 52.037 -0.336 0.000 0.867 5157 A CB 0.465 19.106 19.000 -0.599 0.000 1.137 5157 A HN 0.623 nan 8.150 nan 0.000 0.527 5158 S N 1.983 117.637 115.700 -0.076 0.000 2.448 5158 S HA 0.510 4.979 4.470 -0.001 0.000 0.320 5158 S C -0.057 174.547 174.600 0.007 0.000 1.071 5158 S CA -0.330 57.861 58.200 -0.014 0.000 1.113 5158 S CB 0.387 63.572 63.200 -0.025 0.000 0.972 5158 S HN 0.932 nan 8.310 nan 0.000 0.465 5159 S N 3.207 118.910 115.700 0.005 0.000 2.509 5159 S HA 0.341 4.810 4.470 -0.001 0.000 0.297 5159 S C 0.501 175.074 174.600 -0.046 0.000 1.118 5159 S CA -0.612 57.565 58.200 -0.038 0.000 1.074 5159 S CB 1.117 64.222 63.200 -0.158 0.000 1.038 5159 S HN 0.720 nan 8.310 nan 0.000 0.498 5160 D N 1.940 122.320 120.400 -0.034 0.000 2.371 5160 D HA 0.095 4.734 4.640 -0.001 0.000 0.221 5160 D C 0.754 177.033 176.300 -0.034 0.000 0.986 5160 D CA 0.839 54.828 54.000 -0.018 0.000 0.899 5160 D CB 0.178 40.985 40.800 0.011 0.000 0.902 5160 D HN 0.719 nan 8.370 nan 0.000 0.530 5161 T N -3.927 110.571 114.554 -0.093 0.000 2.916 5161 T HA 0.302 4.651 4.350 -0.001 0.000 0.292 5161 T C 0.427 175.064 174.700 -0.104 0.000 1.055 5161 T CA -0.892 61.170 62.100 -0.063 0.000 1.009 5161 T CB 1.259 70.076 68.868 -0.085 0.000 1.118 5161 T HN -0.109 nan 8.240 nan 0.000 0.497 5162 F N -0.074 119.749 119.950 -0.211 0.000 2.473 5162 F HA 0.249 4.775 4.527 -0.002 0.000 0.294 5162 F C 0.868 176.323 175.800 -0.576 0.000 1.103 5162 F CA 0.494 58.255 58.000 -0.400 0.000 1.442 5162 F CB 0.010 38.739 39.000 -0.453 0.000 1.097 5162 F HN 0.670 nan 8.300 nan 0.000 0.547 5163 Y N 0.882 121.139 120.300 -0.071 0.000 2.344 5163 Y HA 0.170 4.719 4.550 -0.001 0.000 0.261 5163 Y C -0.415 175.306 175.900 -0.299 0.000 1.080 5163 Y CA 0.468 58.472 58.100 -0.160 0.000 1.151 5163 Y CB -1.931 36.524 38.460 -0.008 0.000 1.059 5163 Y HN -0.232 nan 8.280 nan 0.000 0.490 5164 P HA -0.139 nan 4.420 nan 0.000 0.215 5164 P C 1.526 178.521 177.300 -0.508 0.000 1.153 5164 P CA 2.312 65.264 63.100 -0.247 0.000 0.853 5164 P CB -0.262 31.354 31.700 -0.140 0.000 0.788 5165 G N -0.227 108.145 108.800 -0.713 0.000 2.498 5165 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.219 5165 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.219 5165 G C 1.369 175.816 174.900 -0.755 0.000 1.119 5165 G CA 0.349 44.738 45.100 -1.185 0.000 0.766 5165 G HN 0.402 nan 8.290 nan 0.000 0.552 5166 Q N -0.701 118.667 119.800 -0.720 0.000 2.175 5166 Q HA 0.215 4.554 4.340 -0.001 0.000 0.225 5166 Q C 0.041 175.728 176.000 -0.521 0.000 0.837 5166 Q CA -0.279 54.883 55.803 -1.068 0.000 1.032 5166 Q CB 0.489 28.459 28.738 -1.280 0.000 1.137 5166 Q HN 0.600 nan 8.270 nan 0.000 0.483 5167 E N 1.533 121.546 120.200 -0.312 0.000 2.269 5167 E HA -0.250 4.099 4.350 -0.001 0.000 0.223 5167 E C -0.868 175.560 176.600 -0.286 0.000 1.244 5167 E CA 0.180 56.444 56.400 -0.227 0.000 0.713 5167 E CB -0.288 29.430 29.700 0.030 0.000 1.178 5167 E HN 0.315 nan 8.360 nan 0.000 0.370 5168 R N 0.039 120.356 120.500 -0.304 0.000 2.297 5168 R HA 0.206 4.545 4.340 -0.001 0.000 0.308 5168 R C 0.157 176.343 176.300 -0.190 0.000 1.029 5168 R CA -0.187 55.830 56.100 -0.139 0.000 0.929 5168 R CB 0.506 30.769 30.300 -0.062 0.000 1.046 5168 R HN 0.209 nan 8.270 nan 0.000 0.461 5169 Y N 0.081 120.416 120.300 0.058 0.000 2.444 5169 Y HA 0.003 4.552 4.550 -0.001 0.000 0.249 5169 Y C 0.680 176.611 175.900 0.052 0.000 1.134 5169 Y CA -0.289 57.841 58.100 0.049 0.000 1.261 5169 Y CB 0.510 38.988 38.460 0.029 0.000 1.143 5169 Y HN 0.538 nan 8.280 nan 0.000 0.523 5170 D N 1.406 121.928 120.400 0.203 0.000 2.767 5170 D HA 0.027 4.666 4.640 -0.001 0.000 0.231 5170 D C 0.256 176.630 176.300 0.123 0.000 1.105 5170 D CA 0.289 54.381 54.000 0.154 0.000 1.024 5170 D CB -0.323 40.573 40.800 0.160 0.000 1.123 5170 D HN 0.251 nan 8.370 nan 0.000 0.470 5171 T N -3.794 110.801 114.554 0.069 0.000 2.773 5171 T HA 0.206 4.555 4.350 -0.001 0.000 0.278 5171 T C 0.889 175.598 174.700 0.014 0.000 1.011 5171 T CA -0.952 61.137 62.100 -0.019 0.000 1.014 5171 T CB 1.129 69.959 68.868 -0.064 0.000 1.293 5171 T HN 0.092 nan 8.240 nan 0.000 0.554 5172 Y N 1.362 121.596 120.300 -0.110 0.000 2.128 5172 Y HA -0.139 4.410 4.550 -0.001 0.000 0.284 5172 Y C 2.749 178.630 175.900 -0.033 0.000 1.154 5172 Y CA 2.693 60.751 58.100 -0.069 0.000 1.149 5172 Y CB -0.312 38.096 38.460 -0.087 0.000 0.976 5172 Y HN 0.732 nan 8.280 nan 0.000 0.505 5173 S N -1.070 114.560 115.700 -0.117 0.000 2.458 5173 S HA 0.158 4.628 4.470 -0.001 0.000 0.223 5173 S C 1.847 176.400 174.600 -0.078 0.000 1.019 5173 S CA 0.540 58.638 58.200 -0.170 0.000 0.937 5173 S CB -0.392 62.802 63.200 -0.011 0.000 0.788 5173 S HN 0.970 nan 8.310 nan 0.000 0.511 5174 G N 2.185 110.980 108.800 -0.008 0.000 2.166 5174 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 5174 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 5174 G C 0.053 175.057 174.900 0.174 0.000 0.986 5174 G CA 0.567 45.716 45.100 0.082 0.000 0.683 5174 G HN 1.021 nan 8.290 nan 0.000 0.527 5175 R N -1.333 119.228 120.500 0.100 0.000 2.832 5175 R HA 0.811 5.150 4.340 -0.001 0.000 0.271 5175 R C -1.107 175.213 176.300 0.033 0.000 0.996 5175 R CA -0.971 55.206 56.100 0.129 0.000 0.977 5175 R CB 2.226 32.575 30.300 0.081 0.000 1.168 5175 R HN 0.245 nan 8.270 nan 0.000 0.482 5176 V N 2.768 122.713 119.914 0.051 0.000 2.531 5176 V HA 0.220 4.339 4.120 -0.001 0.000 0.301 5176 V C -0.014 176.134 176.094 0.089 0.000 1.034 5176 V CA -1.048 61.235 62.300 -0.028 0.000 0.865 5176 V CB 1.720 33.404 31.823 -0.231 0.000 0.995 5176 V HN 0.703 nan 8.190 nan 0.000 0.424 5177 V N 6.025 126.009 119.914 0.115 0.000 2.928 5177 V HA 0.022 4.141 4.120 -0.001 0.000 0.307 5177 V C 1.900 178.061 176.094 0.112 0.000 1.105 5177 V CA 0.896 63.270 62.300 0.124 0.000 1.223 5177 V CB 0.808 32.725 31.823 0.156 0.000 0.930 5177 V HN 0.985 nan 8.190 nan 0.000 0.499 5178 R N 3.944 124.481 120.500 0.062 0.000 2.159 5178 R HA -0.257 4.082 4.340 -0.001 0.000 0.249 5178 R C 2.315 178.598 176.300 -0.029 0.000 1.136 5178 R CA 2.709 58.823 56.100 0.023 0.000 0.951 5178 R CB -0.427 29.876 30.300 0.005 0.000 0.876 5178 R HN 0.861 nan 8.270 nan 0.000 0.440 5179 R N -0.629 119.818 120.500 -0.088 0.000 2.119 5179 R HA -0.187 4.152 4.340 -0.001 0.000 0.246 5179 R C 1.578 177.617 176.300 -0.435 0.000 1.146 5179 R CA 2.191 58.115 56.100 -0.293 0.000 0.962 5179 R CB -0.271 29.771 30.300 -0.429 0.000 0.863 5179 R HN 0.341 nan 8.270 nan 0.000 0.442 5180 F N 0.290 120.254 119.950 0.022 0.000 2.749 5180 F HA 0.227 4.753 4.527 -0.001 0.000 0.300 5180 F C 0.701 176.502 175.800 0.001 0.000 1.103 5180 F CA -0.292 57.720 58.000 0.019 0.000 1.342 5180 F CB 0.316 39.331 39.000 0.023 0.000 1.098 5180 F HN -0.143 nan 8.300 nan 0.000 0.586 5181 K N 0.698 121.178 120.400 0.133 0.000 2.416 5181 K HA 0.309 4.628 4.320 -0.001 0.000 0.283 5181 K C 1.173 177.818 176.600 0.074 0.000 1.037 5181 K CA 0.882 57.259 56.287 0.149 0.000 0.995 5181 K CB 0.261 32.843 32.500 0.137 0.000 0.938 5181 K HN 0.344 nan 8.250 nan 0.000 0.475 5182 G N 2.491 111.351 108.800 0.100 0.000 2.162 5182 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 5182 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 5182 G C 0.753 175.604 174.900 -0.083 0.000 0.976 5182 G CA 0.824 45.933 45.100 0.014 0.000 0.655 5182 G HN 0.773 nan 8.290 nan 0.000 0.533 5183 S N -0.683 114.970 115.700 -0.079 0.000 2.387 5183 S HA 0.075 4.544 4.470 -0.001 0.000 0.226 5183 S C 2.255 176.630 174.600 -0.376 0.000 1.026 5183 S CA 1.565 59.569 58.200 -0.327 0.000 0.972 5183 S CB -0.254 62.898 63.200 -0.080 0.000 0.814 5183 S HN 0.676 nan 8.310 nan 0.000 0.477 5184 M N 1.247 120.877 119.600 0.050 0.000 2.117 5184 M HA -0.068 4.411 4.480 -0.001 0.000 0.262 5184 M C 2.409 178.742 176.300 0.055 0.000 1.065 5184 M CA 1.738 57.164 55.300 0.209 0.000 1.114 5184 M CB -0.203 32.580 32.600 0.306 0.000 1.361 5184 M HN 0.304 nan 8.290 nan 0.000 0.408 5185 E N 0.454 120.650 120.200 -0.006 0.000 2.150 5185 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 5185 E C 1.634 178.193 176.600 -0.068 0.000 0.985 5185 E CA 1.482 57.869 56.400 -0.022 0.000 0.814 5185 E CB -0.033 29.653 29.700 -0.023 0.000 0.752 5185 E HN 0.681 nan 8.360 nan 0.000 0.466 5186 E N -0.620 119.465 120.200 -0.191 0.000 2.047 5186 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 5186 E C 2.021 178.559 176.600 -0.104 0.000 0.987 5186 E CA 1.118 57.372 56.400 -0.245 0.000 0.799 5186 E CB -0.288 29.121 29.700 -0.485 0.000 0.752 5186 E HN 0.399 nan 8.360 nan 0.000 0.449 5187 W N 1.683 122.981 121.300 -0.004 0.000 2.363 5187 W HA -0.184 4.476 4.660 -0.001 0.000 0.296 5187 W C 2.491 178.967 176.519 -0.071 0.000 1.212 5187 W CA 0.258 57.574 57.345 -0.049 0.000 1.260 5187 W CB -0.120 29.275 29.460 -0.109 0.000 1.131 5187 W HN 0.111 nan 8.180 nan 0.000 0.530 5188 Q N 0.347 120.234 119.800 0.145 0.000 2.061 5188 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 5188 Q C 2.510 178.537 176.000 0.045 0.000 0.984 5188 Q CA 1.729 57.566 55.803 0.056 0.000 0.846 5188 Q CB -0.723 28.030 28.738 0.024 0.000 0.902 5188 Q HN 0.336 nan 8.270 nan 0.000 0.421 5189 A N 0.705 123.546 122.820 0.036 0.000 2.019 5189 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 5189 A C 1.894 179.505 177.584 0.044 0.000 1.164 5189 A CA 1.221 53.273 52.037 0.025 0.000 0.644 5189 A CB -0.389 18.613 19.000 0.004 0.000 0.805 5189 A HN 0.304 nan 8.150 nan 0.000 0.449 5190 M N -1.360 118.289 119.600 0.082 0.000 2.618 5190 M HA 0.162 4.641 4.480 -0.001 0.000 0.240 5190 M C 1.333 177.677 176.300 0.073 0.000 1.123 5190 M CA 0.762 56.121 55.300 0.098 0.000 1.060 5190 M CB 0.217 32.925 32.600 0.181 0.000 1.535 5190 M HN 0.619 nan 8.290 nan 0.000 0.507 5191 G N 0.552 109.384 108.800 0.054 0.000 2.157 5191 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.248 5191 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.248 5191 G C 0.083 174.985 174.900 0.003 0.000 0.979 5191 G CA -0.197 44.918 45.100 0.026 0.000 0.650 5191 G HN 0.306 nan 8.290 nan 0.000 0.529 5192 V N 1.995 121.913 119.914 0.007 0.000 2.599 5192 V HA 0.173 4.292 4.120 -0.001 0.000 0.300 5192 V C 1.908 177.944 176.094 -0.098 0.000 1.034 5192 V CA 1.117 63.378 62.300 -0.066 0.000 1.115 5192 V CB 1.130 32.885 31.823 -0.112 0.000 0.934 5192 V HN 0.407 nan 8.190 nan 0.000 0.485 5193 M N 3.259 122.794 119.600 -0.108 0.000 2.160 5193 M HA 0.048 4.527 4.480 -0.001 0.000 0.264 5193 M C 0.799 177.015 176.300 -0.140 0.000 1.073 5193 M CA 1.327 56.559 55.300 -0.112 0.000 1.142 5193 M CB -0.085 32.469 32.600 -0.077 0.000 1.358 5193 M HN 0.962 nan 8.290 nan 0.000 0.422 5194 N N -1.961 116.636 118.700 -0.172 0.000 3.277 5194 N HA 0.204 4.943 4.740 -0.001 0.000 0.278 5194 N C -1.884 173.492 175.510 -0.224 0.000 1.544 5194 N CA -0.663 52.288 53.050 -0.164 0.000 0.869 5194 N CB 1.280 39.729 38.487 -0.064 0.000 1.584 5194 N HN -0.082 nan 8.380 nan 0.000 0.564 5195 Y N -0.522 119.731 120.300 -0.078 0.000 2.409 5195 Y HA 0.497 5.047 4.550 -0.002 0.000 0.343 5195 Y C -0.025 175.822 175.900 -0.088 0.000 0.973 5195 Y CA -0.262 57.776 58.100 -0.103 0.000 1.064 5195 Y CB 1.745 40.129 38.460 -0.127 0.000 1.207 5195 Y HN 0.801 nan 8.280 nan 0.000 0.452 5196 E N 0.012 120.275 120.200 0.106 0.000 2.408 5196 E HA 0.538 4.887 4.350 -0.001 0.000 0.266 5196 E C -1.112 175.504 176.600 0.026 0.000 1.025 5196 E CA -0.765 55.663 56.400 0.047 0.000 0.881 5196 E CB 1.245 30.964 29.700 0.031 0.000 1.660 5196 E HN 0.441 nan 8.360 nan 0.000 0.458 5197 M N -0.538 119.074 119.600 0.019 0.000 2.340 5197 M HA 0.342 4.821 4.480 -0.001 0.000 0.345 5197 M C -0.126 176.176 176.300 0.003 0.000 1.008 5197 M CA 0.157 55.462 55.300 0.008 0.000 0.987 5197 M CB 0.722 33.331 32.600 0.016 0.000 1.598 5197 M HN 0.491 nan 8.290 nan 0.000 0.569 5198 E N -0.444 119.757 120.200 0.001 0.000 2.500 5198 E HA 0.072 4.421 4.350 -0.001 0.000 0.217 5198 E C 1.851 178.438 176.600 -0.022 0.000 0.848 5198 E CA 0.628 57.023 56.400 -0.008 0.000 1.217 5198 E CB 0.339 30.039 29.700 0.000 0.000 1.217 5198 E HN 0.319 nan 8.360 nan 0.000 0.573 5199 S N 0.928 116.618 115.700 -0.017 0.000 2.382 5199 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 5199 S C 2.227 176.808 174.600 -0.031 0.000 1.027 5199 S CA 1.007 59.193 58.200 -0.024 0.000 0.991 5199 S CB -0.325 62.864 63.200 -0.017 0.000 0.823 5199 S HN 0.231 nan 8.310 nan 0.000 0.469 5200 A N 1.860 124.666 122.820 -0.024 0.000 1.883 5200 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 5200 A C 2.469 180.040 177.584 -0.022 0.000 1.186 5200 A CA 2.280 54.309 52.037 -0.013 0.000 0.624 5200 A CB -1.743 17.256 19.000 -0.001 0.000 0.822 5200 A HN 0.588 nan 8.150 nan 0.000 0.444 5201 T N -0.046 114.484 114.554 -0.040 0.000 2.701 5201 T HA -0.113 4.236 4.350 -0.001 0.000 0.263 5201 T C 1.880 176.472 174.700 -0.181 0.000 1.040 5201 T CA 1.455 63.506 62.100 -0.081 0.000 1.147 5201 T CB -0.450 68.379 68.868 -0.064 0.000 0.865 5201 T HN 0.345 nan 8.240 nan 0.000 0.426 5202 L N 1.171 122.301 121.223 -0.156 0.000 1.989 5202 L HA -0.044 4.295 4.340 -0.001 0.000 0.211 5202 L C 2.206 178.962 176.870 -0.190 0.000 1.071 5202 L CA 1.751 56.467 54.840 -0.206 0.000 0.749 5202 L CB -0.775 41.205 42.059 -0.131 0.000 0.890 5202 L HN 0.246 nan 8.230 nan 0.000 0.431 5203 L N -1.300 119.865 121.223 -0.097 0.000 2.046 5203 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 5203 L C 2.366 179.222 176.870 -0.023 0.000 1.077 5203 L CA 1.707 56.522 54.840 -0.042 0.000 0.747 5203 L CB -1.163 40.896 42.059 -0.000 0.000 0.896 5203 L HN 0.320 nan 8.230 nan 0.000 0.432 5204 T N 0.629 115.164 114.554 -0.031 0.000 2.737 5204 T HA -0.204 4.145 4.350 -0.001 0.000 0.265 5204 T C 1.857 176.463 174.700 -0.156 0.000 1.038 5204 T CA 1.865 63.968 62.100 0.006 0.000 1.144 5204 T CB -0.245 68.645 68.868 0.037 0.000 0.866 5204 T HN 0.442 nan 8.240 nan 0.000 0.434 5205 M N 0.122 119.495 119.600 -0.378 0.000 2.296 5205 M HA 0.001 4.480 4.480 -0.001 0.000 0.265 5205 M C 2.141 178.200 176.300 -0.401 0.000 1.064 5205 M CA 1.419 56.304 55.300 -0.691 0.000 1.109 5205 M CB -1.030 30.689 32.600 -1.468 0.000 1.396 5205 M HN 0.180 nan 8.290 nan 0.000 0.430 5206 C N 1.158 120.293 119.300 -0.274 0.000 2.505 5206 C HA 0.248 4.707 4.460 -0.001 0.000 0.279 5206 C C 3.240 178.215 174.990 -0.024 0.000 1.316 5206 C CA 0.843 59.771 59.018 -0.150 0.000 1.720 5206 C CB -0.916 26.752 27.740 -0.119 0.000 2.050 5206 C HN 0.754 nan 8.230 nan 0.000 0.493 5207 A N 0.989 123.831 122.820 0.036 0.000 2.067 5207 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 5207 A C 2.111 179.813 177.584 0.197 0.000 1.158 5207 A CA 1.980 54.119 52.037 0.170 0.000 0.661 5207 A CB -0.515 18.663 19.000 0.296 0.000 0.801 5207 A HN 0.695 nan 8.150 nan 0.000 0.452 5208 S N -1.795 113.886 115.700 -0.032 0.000 2.556 5208 S HA 0.168 4.637 4.470 -0.001 0.000 0.216 5208 S C 0.848 175.401 174.600 -0.078 0.000 0.970 5208 S CA 0.126 58.195 58.200 -0.219 0.000 0.912 5208 S CB 0.059 62.886 63.200 -0.621 0.000 0.790 5208 S HN 0.626 nan 8.310 nan 0.000 0.504 5209 Q N 0.433 120.219 119.800 -0.024 0.000 2.084 5209 Q HA 0.362 4.701 4.340 -0.001 0.000 0.230 5209 Q C 0.594 176.614 176.000 0.034 0.000 0.806 5209 Q CA -0.007 55.800 55.803 0.007 0.000 1.083 5209 Q CB 1.026 29.764 28.738 0.000 0.000 1.208 5209 Q HN 0.603 nan 8.270 nan 0.000 0.462 5210 G N 1.489 110.320 108.800 0.051 0.000 2.198 5210 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 5210 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 5210 G C -0.133 174.813 174.900 0.076 0.000 1.025 5210 G CA 0.241 45.380 45.100 0.065 0.000 0.769 5210 G HN 0.274 nan 8.290 nan 0.000 0.507 5211 L N -0.728 120.544 121.223 0.081 0.000 2.334 5211 L HA 0.670 5.010 4.340 -0.001 0.000 0.273 5211 L C 0.870 177.819 176.870 0.131 0.000 1.013 5211 L CA -1.195 53.725 54.840 0.132 0.000 0.816 5211 L CB 1.494 43.649 42.059 0.160 0.000 1.278 5211 L HN 0.058 nan 8.230 nan 0.000 0.431 5212 R N 1.591 122.188 120.500 0.162 0.000 2.312 5212 R HA 0.784 5.123 4.340 -0.001 0.000 0.311 5212 R C -0.776 175.631 176.300 0.179 0.000 1.004 5212 R CA -0.519 55.661 56.100 0.133 0.000 0.902 5212 R CB 1.705 32.060 30.300 0.092 0.000 1.073 5212 R HN 0.709 nan 8.270 nan 0.000 0.457 5213 A N 1.369 124.264 122.820 0.124 0.000 2.515 5213 A HA 0.835 5.154 4.320 -0.001 0.000 0.298 5213 A C -0.806 176.822 177.584 0.072 0.000 1.059 5213 A CA -0.641 51.468 52.037 0.120 0.000 0.698 5213 A CB 2.268 21.304 19.000 0.061 0.000 1.289 5213 A HN 0.771 nan 8.150 nan 0.000 0.404 5214 G N -0.241 108.599 108.800 0.066 0.000 2.695 5214 G HA2 0.688 4.647 3.960 -0.001 0.000 0.290 5214 G HA3 0.688 4.647 3.960 -0.001 0.000 0.290 5214 G C -1.196 173.724 174.900 0.034 0.000 1.410 5214 G CA -0.402 44.719 45.100 0.036 0.000 0.844 5214 G HN 1.164 nan 8.290 nan 0.000 0.478 5215 M N 1.063 120.675 119.600 0.020 0.000 2.371 5215 M HA 0.684 5.163 4.480 -0.001 0.000 0.287 5215 M C -2.011 174.298 176.300 0.015 0.000 1.149 5215 M CA -0.818 54.494 55.300 0.020 0.000 0.929 5215 M CB 2.351 34.961 32.600 0.015 0.000 1.683 5215 M HN 0.720 nan 8.290 nan 0.000 0.470 5216 V N 3.587 123.512 119.914 0.017 0.000 2.876 5216 V HA 1.051 5.171 4.120 -0.001 0.000 0.312 5216 V C -1.657 174.451 176.094 0.022 0.000 1.085 5216 V CA 0.048 62.359 62.300 0.018 0.000 0.945 5216 V CB 2.085 33.917 31.823 0.015 0.000 1.017 5216 V HN 1.118 nan 8.190 nan 0.000 0.428 5217 A N 3.411 126.246 122.820 0.026 0.000 2.594 5217 A HA 0.899 5.218 4.320 -0.001 0.000 0.295 5217 A C -0.340 177.264 177.584 0.034 0.000 1.071 5217 A CA -0.138 51.915 52.037 0.028 0.000 0.685 5217 A CB 1.783 20.798 19.000 0.025 0.000 1.285 5217 A HN 1.666 nan 8.150 nan 0.000 0.405 5218 G N -0.011 108.809 108.800 0.033 0.000 2.356 5218 G HA2 0.540 4.500 3.960 -0.001 0.000 0.322 5218 G HA3 0.540 4.500 3.960 -0.001 0.000 0.322 5218 G C -0.632 174.286 174.900 0.029 0.000 1.125 5218 G CA -0.387 44.734 45.100 0.034 0.000 0.885 5218 G HN 0.951 nan 8.290 nan 0.000 0.467 5219 V N 3.567 123.498 119.914 0.029 0.000 2.432 5219 V HA 0.167 4.286 4.120 -0.001 0.000 0.271 5219 V C 1.184 177.289 176.094 0.018 0.000 1.046 5219 V CA -0.139 62.175 62.300 0.024 0.000 0.945 5219 V CB 0.842 32.679 31.823 0.024 0.000 0.992 5219 V HN 0.768 nan 8.190 nan 0.000 0.471 5220 I N 3.071 123.653 120.570 0.019 0.000 4.025 5220 I HA 0.623 4.793 4.170 -0.001 0.000 0.336 5220 I C -0.019 176.109 176.117 0.019 0.000 1.390 5220 I CA 0.036 61.347 61.300 0.018 0.000 1.099 5220 I CB 1.029 39.042 38.000 0.022 0.000 1.049 5220 I HN 0.415 nan 8.210 nan 0.000 0.394 5221 V N 1.112 121.037 119.914 0.018 0.000 3.155 5221 V HA 0.373 4.492 4.120 -0.001 0.000 0.272 5221 V C -2.012 174.089 176.094 0.011 0.000 1.639 5221 V CA -0.611 61.699 62.300 0.017 0.000 1.006 5221 V CB 2.328 34.166 31.823 0.025 0.000 1.244 5221 V HN 0.417 nan 8.190 nan 0.000 0.458 5222 N N 4.592 123.297 118.700 0.007 0.000 2.448 5222 N HA 0.438 5.177 4.740 -0.001 0.000 0.279 5222 N C 0.830 176.343 175.510 0.004 0.000 1.025 5222 N CA -0.638 52.412 53.050 -0.000 0.000 0.898 5222 N CB 2.096 40.576 38.487 -0.012 0.000 1.303 5222 N HN 0.646 nan 8.380 nan 0.000 0.495 5223 R N 0.999 121.507 120.500 0.012 0.000 2.115 5223 R HA -0.080 4.259 4.340 -0.001 0.000 0.239 5223 R C 0.479 176.787 176.300 0.013 0.000 1.133 5223 R CA 1.585 57.698 56.100 0.022 0.000 0.935 5223 R CB -1.446 28.882 30.300 0.048 0.000 0.853 5223 R HN 0.607 nan 8.270 nan 0.000 0.433 5224 T N 2.178 116.732 114.554 -0.000 0.000 4.729 5224 T HA 0.091 4.440 4.350 -0.001 0.000 0.219 5224 T C 0.597 175.284 174.700 -0.023 0.000 0.849 5224 T CA -0.041 62.050 62.100 -0.016 0.000 0.968 5224 T CB -0.850 67.994 68.868 -0.039 0.000 1.436 5224 T HN 0.453 nan 8.240 nan 0.000 1.056 5237 T N 0.921 115.512 114.554 0.063 0.000 2.777 5237 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 5237 T C 1.258 176.008 174.700 0.082 0.000 1.040 5237 T CA 1.519 63.648 62.100 0.048 0.000 1.141 5237 T CB -0.103 68.775 68.868 0.016 0.000 0.868 5237 T HN 0.420 nan 8.240 nan 0.000 0.444 5238 E N 0.719 120.953 120.200 0.057 0.000 2.023 5238 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 5238 E C 2.270 178.899 176.600 0.047 0.000 1.003 5238 E CA 1.620 58.043 56.400 0.039 0.000 0.809 5238 E CB -0.190 29.519 29.700 0.014 0.000 0.755 5238 E HN 0.387 nan 8.360 nan 0.000 0.449 5239 S N 0.039 115.771 115.700 0.054 0.000 2.389 5239 S HA -0.245 4.224 4.470 -0.001 0.000 0.231 5239 S C 1.740 176.328 174.600 -0.019 0.000 1.052 5239 S CA 1.887 60.095 58.200 0.013 0.000 1.053 5239 S CB -0.621 62.591 63.200 0.020 0.000 0.886 5239 S HN 0.441 nan 8.310 nan 0.000 0.456 5240 H N 1.092 120.155 119.070 -0.011 0.000 2.307 5240 H HA 0.237 4.793 4.556 -0.000 0.000 0.303 5240 H C 2.424 177.746 175.328 -0.010 0.000 1.073 5240 H CA 1.281 57.323 56.048 -0.010 0.000 1.338 5240 H CB -0.634 29.125 29.762 -0.006 0.000 1.389 5240 H HN 0.410 nan 8.280 nan 0.000 0.503 5241 A N 0.311 123.203 122.820 0.120 0.000 1.933 5241 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 5241 A C 2.533 180.132 177.584 0.025 0.000 1.175 5241 A CA 1.651 53.724 52.037 0.060 0.000 0.628 5241 A CB -0.826 18.203 19.000 0.049 0.000 0.814 5241 A HN 0.246 nan 8.150 nan 0.000 0.444 5242 V N 0.348 120.269 119.914 0.012 0.000 2.358 5242 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 5242 V C 2.539 178.616 176.094 -0.028 0.000 1.047 5242 V CA 2.285 64.577 62.300 -0.013 0.000 1.035 5242 V CB -0.624 31.183 31.823 -0.026 0.000 0.658 5242 V HN 0.676 nan 8.190 nan 0.000 0.452 5243 K N 0.046 120.420 120.400 -0.044 0.000 2.063 5243 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 5243 K C 2.100 178.676 176.600 -0.040 0.000 1.048 5243 K CA 1.803 58.052 56.287 -0.064 0.000 0.928 5243 K CB -0.233 32.194 32.500 -0.122 0.000 0.713 5243 K HN 0.435 nan 8.250 nan 0.000 0.442 5244 I N 0.399 120.957 120.570 -0.020 0.000 2.202 5244 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 5244 I C 2.362 178.471 176.117 -0.013 0.000 1.091 5244 I CA 0.750 62.044 61.300 -0.010 0.000 1.368 5244 I CB -0.178 37.827 38.000 0.009 0.000 1.058 5244 I HN 0.039 nan 8.210 nan 0.000 0.410 5245 V N 0.357 120.266 119.914 -0.009 0.000 2.515 5245 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 5245 V C 2.282 178.367 176.094 -0.015 0.000 1.058 5245 V CA 1.542 63.836 62.300 -0.009 0.000 1.064 5245 V CB 0.190 32.012 31.823 -0.002 0.000 0.675 5245 V HN 0.211 nan 8.190 nan 0.000 0.461 5246 V N -0.033 119.868 119.914 -0.021 0.000 2.407 5246 V HA -0.133 3.986 4.120 -0.001 0.000 0.245 5246 V C 2.511 178.590 176.094 -0.024 0.000 1.041 5246 V CA 2.005 64.291 62.300 -0.023 0.000 1.040 5246 V CB -0.522 31.284 31.823 -0.028 0.000 0.671 5246 V HN 0.646 nan 8.190 nan 0.000 0.455 5247 E N 1.096 121.280 120.200 -0.027 0.000 2.110 5247 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 5247 E C 2.070 178.654 176.600 -0.027 0.000 0.988 5247 E CA 1.671 58.054 56.400 -0.027 0.000 0.804 5247 E CB -0.416 29.267 29.700 -0.029 0.000 0.745 5247 E HN 0.501 nan 8.360 nan 0.000 0.458 5248 A N 0.779 123.583 122.820 -0.027 0.000 1.898 5248 A HA 0.032 4.351 4.320 -0.001 0.000 0.216 5248 A C 2.462 180.028 177.584 -0.030 0.000 1.181 5248 A CA 1.927 53.946 52.037 -0.031 0.000 0.620 5248 A CB -1.024 17.959 19.000 -0.029 0.000 0.819 5248 A HN 0.377 nan 8.150 nan 0.000 0.442 5249 A N -0.267 122.538 122.820 -0.026 0.000 1.908 5249 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 5249 A C 2.247 179.815 177.584 -0.027 0.000 1.181 5249 A CA 1.795 53.816 52.037 -0.027 0.000 0.627 5249 A CB -0.567 18.419 19.000 -0.024 0.000 0.818 5249 A HN 0.537 nan 8.150 nan 0.000 0.445 5250 R N -0.264 120.221 120.500 -0.024 0.000 2.117 5250 R HA -0.155 4.184 4.340 -0.001 0.000 0.243 5250 R C 2.080 178.366 176.300 -0.023 0.000 1.143 5250 R CA 1.771 57.858 56.100 -0.022 0.000 0.968 5250 R CB -0.193 30.094 30.300 -0.021 0.000 0.863 5250 R HN 0.569 nan 8.270 nan 0.000 0.444 5251 R N -0.246 120.238 120.500 -0.027 0.000 2.307 5251 R HA 0.034 4.373 4.340 -0.001 0.000 0.199 5251 R C 1.510 177.792 176.300 -0.030 0.000 1.000 5251 R CA 0.455 56.538 56.100 -0.029 0.000 1.023 5251 R CB 0.187 30.465 30.300 -0.037 0.000 0.908 5251 R HN 0.261 nan 8.270 nan 0.000 0.473 5252 L N 0.470 121.675 121.223 -0.030 0.000 2.693 5252 L HA 0.227 4.566 4.340 -0.001 0.000 0.235 5252 L C 0.500 177.354 176.870 -0.026 0.000 1.127 5252 L CA -0.169 54.654 54.840 -0.029 0.000 0.914 5252 L CB 0.191 42.231 42.059 -0.032 0.000 1.193 5252 L HN 0.039 nan 8.230 nan 0.000 0.502 5253 L N 0.000 121.208 121.223 -0.024 0.000 2.949 5253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 5253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 5253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 5253 L HN 0.000 nan 8.230 nan 0.000 0.502