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 1x8m_1_E DATA FIRST_RESID 5002 DATA SEQUENCE SLDVRQSIHS AHAKTLDTQG LRNEFLVEKV FVADEYTMVY SHIDRIIVGG DATA SEQUENCE IMPITKTVSV GGEVGKQLGV SYFLERRELG VINIGGAGTI TVDGQCYEIG DATA SEQUENCE HRDALYVGKG AKEVVFASID TGTPAKFYYN CAPAHTTYPT KKVTPDEVSP DATA SEQUENCE VTLGDNLTSN RRTINKYFVP DVLETCQLSM GLTELAPGNL WNTXXXXXXX DATA SEQUENCE XRMEVYFYFN MDDDACVFHM MGQPQETRHI VMHNEQAVIS PSWSIHSGVG DATA SEQUENCE TKAYTFIWGM VGENQVF 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 5002 S HA 0.000 nan 4.470 nan 0.000 0.327 5002 S C 0.000 174.597 174.600 -0.005 0.000 1.055 5002 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 5002 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 5003 L N 3.213 124.434 121.223 -0.004 0.000 2.272 5003 L HA 0.622 4.962 4.340 -0.000 0.000 0.289 5003 L C -0.405 176.474 176.870 0.015 0.000 1.032 5003 L CA -0.095 54.751 54.840 0.009 0.000 0.810 5003 L CB 1.238 43.288 42.059 -0.016 0.000 1.205 5003 L HN 0.119 nan 8.230 nan 0.000 0.422 5004 D N 4.304 124.724 120.400 0.034 0.000 2.346 5004 D HA 0.098 4.738 4.640 -0.000 0.000 0.267 5004 D C -0.754 175.585 176.300 0.065 0.000 1.320 5004 D CA 0.260 54.283 54.000 0.038 0.000 0.951 5004 D CB 0.353 41.174 40.800 0.034 0.000 1.079 5004 D HN 0.271 nan 8.370 nan 0.000 0.509 5005 V N 5.764 125.713 119.914 0.058 0.000 2.435 5005 V HA 0.457 4.577 4.120 -0.000 0.000 0.290 5005 V C 0.380 176.542 176.094 0.113 0.000 1.030 5005 V CA -0.819 61.540 62.300 0.098 0.000 0.881 5005 V CB 1.681 33.539 31.823 0.059 0.000 0.983 5005 V HN 0.339 nan 8.190 nan 0.000 0.445 5006 R N 3.774 124.359 120.500 0.142 0.000 2.393 5006 R HA 0.474 4.814 4.340 -0.000 0.000 0.315 5006 R C -0.386 176.036 176.300 0.204 0.000 0.952 5006 R CA -0.495 55.665 56.100 0.100 0.000 0.842 5006 R CB 1.642 31.958 30.300 0.026 0.000 1.163 5006 R HN 0.745 nan 8.270 nan 0.000 0.450 5007 Q N 0.741 120.656 119.800 0.192 0.000 2.317 5007 Q HA 0.266 4.606 4.340 -0.000 0.000 0.229 5007 Q C 0.024 176.126 176.000 0.169 0.000 0.984 5007 Q CA -0.409 55.536 55.803 0.236 0.000 0.911 5007 Q CB 0.927 29.739 28.738 0.124 0.000 1.217 5007 Q HN 0.605 nan 8.270 nan 0.000 0.501 5008 S N 0.944 116.760 115.700 0.195 0.000 2.513 5008 S HA 0.568 5.038 4.470 -0.000 0.000 0.276 5008 S C -0.022 174.723 174.600 0.241 0.000 1.254 5008 S CA -0.893 57.434 58.200 0.211 0.000 1.053 5008 S CB 0.173 63.504 63.200 0.218 0.000 0.958 5008 S HN 0.561 nan 8.310 nan 0.000 0.491 5009 I N 0.073 120.836 120.570 0.322 0.000 2.493 5009 I HA 0.492 4.662 4.170 -0.000 0.000 0.298 5009 I C 0.092 176.498 176.117 0.482 0.000 0.998 5009 I CA -0.916 60.616 61.300 0.387 0.000 1.137 5009 I CB 1.412 39.572 38.000 0.268 0.000 1.310 5009 I HN 0.714 nan 8.210 nan 0.000 0.445 5010 H N 4.370 123.598 119.070 0.263 0.000 2.871 5010 H HA 0.058 4.614 4.556 -0.000 0.000 0.355 5010 H C 1.042 176.247 175.328 -0.204 0.000 1.092 5010 H CA 0.892 56.977 56.048 0.062 0.000 1.420 5010 H CB 1.667 31.462 29.762 0.054 0.000 1.400 5010 H HN 0.926 nan 8.280 nan 0.000 0.604 5011 S N 3.344 118.600 115.700 -0.740 0.000 2.383 5011 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 5011 S C 2.216 176.641 174.600 -0.292 0.000 1.030 5011 S CA 0.832 58.355 58.200 -1.129 0.000 1.002 5011 S CB -0.433 61.967 63.200 -1.334 0.000 0.829 5011 S HN 0.662 nan 8.310 nan 0.000 0.467 5012 A N 1.474 124.396 122.820 0.170 0.000 2.015 5012 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 5012 A C 2.113 179.742 177.584 0.074 0.000 1.163 5012 A CA 1.703 53.772 52.037 0.053 0.000 0.646 5012 A CB -1.016 17.953 19.000 -0.053 0.000 0.806 5012 A HN 0.712 nan 8.150 nan 0.000 0.448 5013 H N 0.025 119.103 119.070 0.013 0.000 2.403 5013 H HA 0.230 4.786 4.556 -0.000 0.000 0.298 5013 H C 2.078 177.457 175.328 0.085 0.000 1.059 5013 H CA 1.394 57.461 56.048 0.032 0.000 1.363 5013 H CB -0.409 29.393 29.762 0.068 0.000 1.410 5013 H HN 0.321 nan 8.280 nan 0.000 0.528 5014 A N 1.170 124.012 122.820 0.036 0.000 1.930 5014 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 5014 A C 2.375 180.007 177.584 0.080 0.000 1.175 5014 A CA 1.526 53.619 52.037 0.092 0.000 0.627 5014 A CB -0.582 18.630 19.000 0.353 0.000 0.815 5014 A HN 0.495 nan 8.150 nan 0.000 0.443 5015 K N -0.044 120.374 120.400 0.030 0.000 2.113 5015 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 5015 K C 1.830 178.454 176.600 0.041 0.000 1.047 5015 K CA 2.026 58.328 56.287 0.024 0.000 0.928 5015 K CB -0.307 32.191 32.500 -0.005 0.000 0.716 5015 K HN 0.600 nan 8.250 nan 0.000 0.446 5016 T N -1.131 113.459 114.554 0.060 0.000 3.129 5016 T HA 0.158 4.508 4.350 -0.000 0.000 0.251 5016 T C 0.760 175.499 174.700 0.065 0.000 1.117 5016 T CA -0.283 61.856 62.100 0.065 0.000 1.034 5016 T CB -0.159 68.762 68.868 0.090 0.000 0.968 5016 T HN 0.030 nan 8.240 nan 0.000 0.526 5017 L N 3.385 124.643 121.223 0.059 0.000 2.416 5017 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 5017 L C 0.680 177.582 176.870 0.053 0.000 1.161 5017 L CA -0.793 54.080 54.840 0.055 0.000 0.845 5017 L CB 0.404 42.502 42.059 0.064 0.000 1.119 5017 L HN 0.421 nan 8.230 nan 0.000 0.464 5018 D N 0.821 121.250 120.400 0.047 0.000 2.478 5018 D HA 0.088 4.728 4.640 -0.000 0.000 0.269 5018 D C 0.926 177.249 176.300 0.039 0.000 1.232 5018 D CA -0.548 53.473 54.000 0.036 0.000 1.059 5018 D CB 0.348 41.168 40.800 0.033 0.000 1.104 5018 D HN 0.433 nan 8.370 nan 0.000 0.566 5019 T N -0.682 113.889 114.554 0.028 0.000 2.607 5019 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 5019 T C 1.589 176.318 174.700 0.049 0.000 1.049 5019 T CA 2.304 64.424 62.100 0.032 0.000 1.162 5019 T CB -0.389 68.499 68.868 0.033 0.000 0.863 5019 T HN 0.455 nan 8.240 nan 0.000 0.424 5020 Q N 0.763 120.588 119.800 0.043 0.000 2.170 5020 Q HA 0.009 4.349 4.340 -0.000 0.000 0.203 5020 Q C 2.350 178.376 176.000 0.045 0.000 0.976 5020 Q CA 1.888 57.716 55.803 0.041 0.000 0.858 5020 Q CB -1.022 27.736 28.738 0.033 0.000 0.907 5020 Q HN 0.556 nan 8.270 nan 0.000 0.433 5021 G N 0.119 108.947 108.800 0.047 0.000 2.421 5021 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 5021 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 5021 G C 1.336 176.275 174.900 0.064 0.000 1.171 5021 G CA 0.890 46.016 45.100 0.042 0.000 0.775 5021 G HN 0.393 nan 8.290 nan 0.000 0.543 5022 L N -0.212 121.087 121.223 0.127 0.000 2.046 5022 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 5022 L C 3.207 180.234 176.870 0.262 0.000 1.077 5022 L CA 0.963 55.969 54.840 0.277 0.000 0.747 5022 L CB -0.295 41.897 42.059 0.222 0.000 0.896 5022 L HN 0.150 nan 8.230 nan 0.000 0.432 5023 R N 0.078 120.661 120.500 0.139 0.000 2.073 5023 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 5023 R C 1.990 178.325 176.300 0.058 0.000 1.134 5023 R CA 1.805 57.967 56.100 0.104 0.000 0.952 5023 R CB -0.619 29.722 30.300 0.068 0.000 0.850 5023 R HN 0.537 nan 8.270 nan 0.000 0.433 5024 N N 0.043 118.756 118.700 0.022 0.000 2.223 5024 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 5024 N C 1.512 176.971 175.510 -0.084 0.000 1.016 5024 N CA 0.751 53.790 53.050 -0.017 0.000 0.863 5024 N CB 0.107 38.586 38.487 -0.013 0.000 0.983 5024 N HN 0.229 nan 8.380 nan 0.000 0.429 5025 E N 0.122 120.206 120.200 -0.193 0.000 2.075 5025 E HA -0.000 4.350 4.350 -0.000 0.000 0.190 5025 E C 1.213 177.488 176.600 -0.541 0.000 0.969 5025 E CA 0.890 56.999 56.400 -0.485 0.000 0.815 5025 E CB -0.028 29.116 29.700 -0.927 0.000 0.776 5025 E HN 0.425 nan 8.360 nan 0.000 0.457 5026 F N 0.133 120.093 119.950 0.017 0.000 2.717 5026 F HA 0.246 4.773 4.527 -0.000 0.000 0.297 5026 F C 1.230 177.019 175.800 -0.018 0.000 1.113 5026 F CA -0.225 57.772 58.000 -0.004 0.000 1.319 5026 F CB 0.644 39.635 39.000 -0.014 0.000 1.097 5026 F HN -0.119 nan 8.300 nan 0.000 0.595 5027 L N 1.733 123.044 121.223 0.146 0.000 2.350 5027 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 5027 L C -0.656 176.244 176.870 0.051 0.000 1.099 5027 L CA -0.461 54.430 54.840 0.084 0.000 0.808 5027 L CB 1.635 43.738 42.059 0.074 0.000 1.149 5027 L HN -0.268 nan 8.230 nan 0.000 0.442 5028 V N 4.784 124.726 119.914 0.046 0.000 2.266 5028 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 5028 V C 0.772 176.890 176.094 0.040 0.000 1.032 5028 V CA -0.382 61.937 62.300 0.033 0.000 0.806 5028 V CB 1.180 33.019 31.823 0.027 0.000 1.052 5028 V HN 0.848 nan 8.190 nan 0.000 0.449 5029 E N 3.756 123.976 120.200 0.033 0.000 2.038 5029 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 5029 E C 0.587 177.209 176.600 0.037 0.000 1.000 5029 E CA 1.512 57.934 56.400 0.037 0.000 0.803 5029 E CB 0.251 29.967 29.700 0.027 0.000 0.750 5029 E HN 0.612 nan 8.360 nan 0.000 0.448 5030 K N -0.311 120.101 120.400 0.021 0.000 2.425 5030 K HA 0.248 4.568 4.320 -0.000 0.000 0.259 5030 K C -0.124 176.461 176.600 -0.024 0.000 0.978 5030 K CA -0.374 55.925 56.287 0.019 0.000 0.883 5030 K CB 2.261 34.775 32.500 0.024 0.000 1.110 5030 K HN -0.076 nan 8.250 nan 0.000 0.436 5031 V N 2.589 122.451 119.914 -0.087 0.000 2.795 5031 V HA 0.126 4.246 4.120 -0.000 0.000 0.243 5031 V C 0.149 176.033 176.094 -0.351 0.000 1.069 5031 V CA 0.602 62.714 62.300 -0.314 0.000 1.089 5031 V CB 0.003 31.503 31.823 -0.539 0.000 0.756 5031 V HN 0.564 nan 8.190 nan 0.000 0.471 5032 F N 0.124 120.127 119.950 0.088 0.000 2.427 5032 F HA 0.636 5.163 4.527 -0.000 0.000 0.348 5032 F C -0.526 175.304 175.800 0.050 0.000 1.125 5032 F CA -0.859 57.180 58.000 0.065 0.000 0.989 5032 F CB 1.811 40.858 39.000 0.079 0.000 1.165 5032 F HN -0.261 nan 8.300 nan 0.000 0.442 5033 V N 3.381 123.437 119.914 0.237 0.000 2.483 5033 V HA 0.537 4.657 4.120 -0.000 0.000 0.297 5033 V C 0.116 176.272 176.094 0.104 0.000 1.027 5033 V CA -1.198 61.177 62.300 0.125 0.000 0.855 5033 V CB 1.542 33.401 31.823 0.060 0.000 0.995 5033 V HN 0.878 nan 8.190 nan 0.000 0.424 5034 A N 3.573 126.439 122.820 0.077 0.000 2.584 5034 A HA 0.198 4.518 4.320 -0.000 0.000 0.239 5034 A C 0.895 178.508 177.584 0.049 0.000 1.043 5034 A CA 0.588 52.659 52.037 0.056 0.000 0.756 5034 A CB -0.361 18.663 19.000 0.040 0.000 0.963 5034 A HN 1.081 nan 8.150 nan 0.000 0.511 5035 D N 0.779 121.213 120.400 0.058 0.000 2.792 5035 D HA -0.152 4.488 4.640 -0.000 0.000 0.231 5035 D C 0.272 176.603 176.300 0.053 0.000 1.160 5035 D CA 2.111 56.147 54.000 0.060 0.000 0.697 5035 D CB -0.999 39.826 40.800 0.042 0.000 1.070 5035 D HN 0.861 nan 8.370 nan 0.000 0.426 5036 E N -1.285 118.950 120.200 0.059 0.000 2.460 5036 E HA 0.523 4.873 4.350 -0.000 0.000 0.277 5036 E C -0.649 176.001 176.600 0.083 0.000 1.010 5036 E CA -1.078 55.325 56.400 0.005 0.000 0.838 5036 E CB 1.602 31.255 29.700 -0.079 0.000 1.448 5036 E HN 0.124 nan 8.360 nan 0.000 0.462 5037 Y N -1.679 118.643 120.300 0.036 0.000 2.462 5037 Y HA 0.672 5.222 4.550 -0.000 0.000 0.346 5037 Y C -0.600 175.325 175.900 0.042 0.000 0.976 5037 Y CA -0.858 57.264 58.100 0.035 0.000 1.044 5037 Y CB 1.420 39.863 38.460 -0.028 0.000 1.230 5037 Y HN 0.203 nan 8.280 nan 0.000 0.455 5038 T N 5.411 120.126 114.554 0.268 0.000 2.929 5038 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 5038 T C -1.048 173.820 174.700 0.280 0.000 1.014 5038 T CA -0.611 61.576 62.100 0.145 0.000 1.051 5038 T CB 0.782 69.668 68.868 0.030 0.000 1.028 5038 T HN 0.820 nan 8.240 nan 0.000 0.485 5039 M N 3.099 122.809 119.600 0.182 0.000 2.265 5039 M HA 0.507 4.987 4.480 -0.000 0.000 0.262 5039 M C -2.267 174.096 176.300 0.104 0.000 1.026 5039 M CA -0.472 54.946 55.300 0.197 0.000 0.987 5039 M CB 1.211 33.993 32.600 0.304 0.000 1.937 5039 M HN 0.350 nan 8.290 nan 0.000 0.481 5040 V N 4.808 124.754 119.914 0.054 0.000 2.487 5040 V HA 0.438 4.558 4.120 -0.000 0.000 0.298 5040 V C -1.498 174.645 176.094 0.083 0.000 1.028 5040 V CA -0.587 61.745 62.300 0.053 0.000 0.860 5040 V CB 1.876 33.700 31.823 0.002 0.000 0.991 5040 V HN 0.780 nan 8.190 nan 0.000 0.427 5041 Y N 3.623 123.907 120.300 -0.027 0.000 2.342 5041 Y HA 0.591 5.141 4.550 -0.000 0.000 0.338 5041 Y C 0.356 176.200 175.900 -0.093 0.000 0.965 5041 Y CA -0.059 58.006 58.100 -0.059 0.000 1.159 5041 Y CB 1.657 40.068 38.460 -0.082 0.000 1.157 5041 Y HN 0.626 nan 8.280 nan 0.000 0.486 5042 S N 5.259 120.817 115.700 -0.238 0.000 2.433 5042 S HA 0.217 4.687 4.470 -0.000 0.000 0.310 5042 S C 0.503 174.983 174.600 -0.199 0.000 1.097 5042 S CA -0.623 57.509 58.200 -0.113 0.000 1.103 5042 S CB 0.352 63.510 63.200 -0.069 0.000 0.992 5042 S HN 0.914 nan 8.310 nan 0.000 0.469 5043 H N 3.917 123.045 119.070 0.095 0.000 2.560 5043 H HA 0.090 4.646 4.556 -0.000 0.000 0.283 5043 H C 0.207 175.570 175.328 0.059 0.000 1.028 5043 H CA 0.791 56.918 56.048 0.132 0.000 1.221 5043 H CB 0.044 29.916 29.762 0.182 0.000 1.363 5043 H HN 0.557 nan 8.280 nan 0.000 0.594 5044 I N 2.337 122.973 120.570 0.110 0.000 2.311 5044 I HA -0.072 4.098 4.170 -0.000 0.000 0.297 5044 I C 0.150 176.278 176.117 0.019 0.000 1.131 5044 I CA 0.189 61.538 61.300 0.082 0.000 1.289 5044 I CB 0.288 38.328 38.000 0.068 0.000 1.446 5044 I HN 0.089 nan 8.210 nan 0.000 0.524 5045 D N 4.733 125.156 120.400 0.037 0.000 3.012 5045 D HA -0.228 4.412 4.640 -0.000 0.000 0.222 5045 D C 0.536 176.799 176.300 -0.062 0.000 1.167 5045 D CA 0.553 54.557 54.000 0.007 0.000 0.854 5045 D CB -0.770 40.034 40.800 0.006 0.000 1.107 5045 D HN 0.711 nan 8.370 nan 0.000 0.421 5046 R N -1.102 119.321 120.500 -0.128 0.000 3.502 5046 R HA -0.210 4.130 4.340 -0.000 0.000 0.266 5046 R C 0.386 176.433 176.300 -0.421 0.000 1.077 5046 R CA 0.709 56.586 56.100 -0.372 0.000 0.718 5046 R CB -1.046 29.157 30.300 -0.161 0.000 1.120 5046 R HN 0.354 nan 8.270 nan 0.000 0.457 5047 I N 1.363 121.749 120.570 -0.306 0.000 2.519 5047 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 5047 I C 0.770 176.722 176.117 -0.275 0.000 1.047 5047 I CA -0.776 60.393 61.300 -0.218 0.000 1.381 5047 I CB 0.780 38.710 38.000 -0.116 0.000 1.417 5047 I HN 0.097 nan 8.210 nan 0.000 0.540 5048 I N 6.482 126.955 120.570 -0.162 0.000 2.530 5048 I HA 0.661 4.831 4.170 -0.000 0.000 0.297 5048 I C -0.870 175.180 176.117 -0.112 0.000 1.011 5048 I CA -0.257 60.994 61.300 -0.081 0.000 1.107 5048 I CB 1.931 40.002 38.000 0.117 0.000 1.285 5048 I HN 0.183 nan 8.210 nan 0.000 0.436 5049 V N 5.745 125.542 119.914 -0.195 0.000 2.914 5049 V HA 1.051 5.171 4.120 -0.000 0.000 0.314 5049 V C 0.368 176.087 176.094 -0.624 0.000 1.084 5049 V CA 0.061 62.081 62.300 -0.467 0.000 0.963 5049 V CB 1.218 32.884 31.823 -0.261 0.000 1.025 5049 V HN 1.242 nan 8.190 nan 0.000 0.432 5050 G N 1.069 109.159 108.800 -1.184 0.000 2.349 5050 G HA2 0.641 4.601 3.960 -0.000 0.000 0.294 5050 G HA3 0.641 4.601 3.960 -0.000 0.000 0.294 5050 G C -0.858 173.594 174.900 -0.747 0.000 1.380 5050 G CA 0.061 44.706 45.100 -0.757 0.000 0.811 5050 G HN 1.123 nan 8.290 nan 0.000 0.519 5051 G N -1.288 107.406 108.800 -0.177 0.000 2.605 5051 G HA2 0.725 4.685 3.960 -0.000 0.000 0.296 5051 G HA3 0.725 4.685 3.960 -0.000 0.000 0.296 5051 G C -1.313 173.811 174.900 0.375 0.000 1.304 5051 G CA -0.757 44.386 45.100 0.072 0.000 0.941 5051 G HN 0.783 nan 8.290 nan 0.000 0.475 5052 I N 0.966 121.804 120.570 0.446 0.000 2.529 5052 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 5052 I C -0.540 175.697 176.117 0.199 0.000 1.088 5052 I CA -0.304 61.127 61.300 0.218 0.000 1.062 5052 I CB 2.237 40.114 38.000 -0.204 0.000 1.218 5052 I HN 0.337 nan 8.210 nan 0.000 0.442 5053 M N 9.265 128.950 119.600 0.141 0.000 2.066 5053 M HA 0.422 4.902 4.480 -0.000 0.000 0.264 5053 M C -2.766 173.570 176.300 0.061 0.000 0.886 5053 M CA -1.553 53.739 55.300 -0.014 0.000 0.810 5053 M CB 1.351 33.880 32.600 -0.117 0.000 1.451 5053 M HN 0.125 nan 8.290 nan 0.000 0.373 5054 P HA 0.201 nan 4.420 nan 0.000 0.276 5054 P C -0.415 176.928 177.300 0.072 0.000 1.243 5054 P CA 0.015 63.188 63.100 0.122 0.000 0.768 5054 P CB 1.617 33.433 31.700 0.192 0.000 0.856 5055 I N 2.560 123.163 120.570 0.055 0.000 3.632 5055 I HA -0.009 4.161 4.170 -0.000 0.000 0.246 5055 I C 2.105 178.244 176.117 0.037 0.000 1.125 5055 I CA 0.820 62.142 61.300 0.036 0.000 1.519 5055 I CB -0.495 37.519 38.000 0.024 0.000 1.555 5055 I HN 0.286 nan 8.210 nan 0.000 0.452 5056 T N -1.527 113.048 114.554 0.035 0.000 3.044 5056 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 5056 T C 0.626 175.347 174.700 0.035 0.000 1.081 5056 T CA 0.122 62.240 62.100 0.030 0.000 1.040 5056 T CB 0.326 69.208 68.868 0.024 0.000 0.962 5056 T HN 0.073 nan 8.240 nan 0.000 0.506 5057 K N -0.352 120.075 120.400 0.045 0.000 2.208 5057 K HA 0.609 4.929 4.320 -0.000 0.000 0.241 5057 K C -1.106 175.536 176.600 0.069 0.000 1.087 5057 K CA -0.766 55.551 56.287 0.050 0.000 0.883 5057 K CB 2.167 34.696 32.500 0.048 0.000 1.360 5057 K HN -0.026 nan 8.250 nan 0.000 0.496 5058 T N 0.201 114.799 114.554 0.073 0.000 2.932 5058 T HA 0.573 4.923 4.350 -0.000 0.000 0.289 5058 T C -1.589 173.179 174.700 0.114 0.000 1.039 5058 T CA -0.608 61.548 62.100 0.093 0.000 1.024 5058 T CB 1.352 70.257 68.868 0.060 0.000 1.090 5058 T HN 0.213 nan 8.240 nan 0.000 0.496 5059 V N 2.672 122.685 119.914 0.164 0.000 2.588 5059 V HA 0.672 4.792 4.120 -0.000 0.000 0.304 5059 V C -0.420 175.802 176.094 0.214 0.000 1.042 5059 V CA -0.701 61.720 62.300 0.202 0.000 0.877 5059 V CB 2.030 34.002 31.823 0.247 0.000 0.996 5059 V HN 0.949 nan 8.190 nan 0.000 0.425 5060 S N 2.528 118.322 115.700 0.156 0.000 2.568 5060 S HA 0.806 5.276 4.470 -0.000 0.000 0.293 5060 S C -0.973 173.638 174.600 0.019 0.000 1.089 5060 S CA -0.651 57.594 58.200 0.074 0.000 0.945 5060 S CB 2.276 65.484 63.200 0.014 0.000 1.077 5060 S HN 0.687 nan 8.310 nan 0.000 0.485 5061 V N 1.573 121.456 119.914 -0.051 0.000 2.686 5061 V HA 0.908 5.028 4.120 -0.000 0.000 0.306 5061 V C 0.129 176.185 176.094 -0.064 0.000 1.065 5061 V CA 0.548 62.729 62.300 -0.199 0.000 0.894 5061 V CB 1.217 32.807 31.823 -0.388 0.000 1.004 5061 V HN 1.097 nan 8.190 nan 0.000 0.424 5062 G N 4.184 112.954 108.800 -0.049 0.000 3.141 5062 G HA2 0.292 4.252 3.960 -0.000 0.000 0.140 5062 G HA3 0.292 4.252 3.960 -0.000 0.000 0.140 5062 G C 0.907 175.868 174.900 0.102 0.000 1.162 5062 G CA 0.668 45.808 45.100 0.067 0.000 1.485 5062 G HN 1.291 nan 8.290 nan 0.000 0.713 5063 G N 0.426 109.271 108.800 0.075 0.000 2.414 5063 G HA2 0.013 3.972 3.960 -0.000 0.000 0.215 5063 G HA3 0.013 3.972 3.960 -0.000 0.000 0.215 5063 G C 1.347 176.275 174.900 0.048 0.000 1.188 5063 G CA 1.614 46.767 45.100 0.088 0.000 0.783 5063 G HN 0.539 nan 8.290 nan 0.000 0.537 5064 E N -0.032 120.180 120.200 0.021 0.000 2.153 5064 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 5064 E C 2.675 179.272 176.600 -0.005 0.000 0.988 5064 E CA 0.797 57.206 56.400 0.014 0.000 0.811 5064 E CB -0.065 29.650 29.700 0.024 0.000 0.746 5064 E HN 0.317 nan 8.360 nan 0.000 0.466 5065 V N 0.639 120.519 119.914 -0.058 0.000 2.379 5065 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 5065 V C 2.362 178.410 176.094 -0.076 0.000 1.044 5065 V CA 1.857 64.067 62.300 -0.149 0.000 1.036 5065 V CB -0.767 30.778 31.823 -0.463 0.000 0.664 5065 V HN 0.386 nan 8.190 nan 0.000 0.453 5066 G N -0.072 108.728 108.800 0.001 0.000 2.450 5066 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 5066 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 5066 G C 1.626 176.536 174.900 0.018 0.000 1.130 5066 G CA 0.933 46.062 45.100 0.048 0.000 0.760 5066 G HN 0.484 nan 8.290 nan 0.000 0.557 5067 K N 0.113 120.521 120.400 0.013 0.000 2.032 5067 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 5067 K C 2.687 179.284 176.600 -0.006 0.000 1.048 5067 K CA 1.508 57.799 56.287 0.006 0.000 0.927 5067 K CB -0.249 32.256 32.500 0.008 0.000 0.712 5067 K HN 0.361 nan 8.250 nan 0.000 0.441 5068 Q N 0.412 120.205 119.800 -0.012 0.000 2.234 5068 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 5068 Q C 1.792 177.768 176.000 -0.040 0.000 0.980 5068 Q CA 1.019 56.806 55.803 -0.025 0.000 0.869 5068 Q CB -0.056 28.668 28.738 -0.023 0.000 0.912 5068 Q HN 0.360 nan 8.270 nan 0.000 0.436 5069 L N -1.062 120.153 121.223 -0.013 0.000 2.607 5069 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 5069 L C 0.922 177.790 176.870 -0.004 0.000 1.123 5069 L CA 0.215 55.055 54.840 0.000 0.000 0.890 5069 L CB 0.225 42.336 42.059 0.087 0.000 1.103 5069 L HN 0.310 nan 8.230 nan 0.000 0.468 5070 G N 1.283 110.076 108.800 -0.011 0.000 2.182 5070 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 5070 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 5070 G C -0.036 174.854 174.900 -0.018 0.000 1.042 5070 G CA 0.234 45.327 45.100 -0.012 0.000 0.775 5070 G HN 0.275 nan 8.290 nan 0.000 0.501 5071 V N -4.673 115.226 119.914 -0.025 0.000 3.181 5071 V HA 0.870 4.990 4.120 -0.000 0.000 0.308 5071 V C 1.172 177.235 176.094 -0.053 0.000 1.214 5071 V CA 0.369 62.630 62.300 -0.067 0.000 1.053 5071 V CB 1.099 32.846 31.823 -0.126 0.000 1.069 5071 V HN 0.278 nan 8.190 nan 0.000 0.441 5072 S N 0.406 116.061 115.700 -0.076 0.000 2.368 5072 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 5072 S C 0.215 174.922 174.600 0.179 0.000 1.030 5072 S CA 2.302 60.544 58.200 0.069 0.000 0.999 5072 S CB -0.566 62.750 63.200 0.194 0.000 0.844 5072 S HN 1.067 nan 8.310 nan 0.000 0.459 5073 Y N -3.607 116.709 120.300 0.026 0.000 2.571 5073 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 5073 Y C 0.622 176.585 175.900 0.106 0.000 1.076 5073 Y CA -1.857 56.270 58.100 0.045 0.000 1.029 5073 Y CB 0.089 38.559 38.460 0.018 0.000 1.308 5073 Y HN -0.055 nan 8.280 nan 0.000 0.461 5074 F N 1.393 121.359 119.950 0.027 0.000 2.054 5074 F HA -0.314 4.213 4.527 -0.000 0.000 0.294 5074 F C 1.070 176.813 175.800 -0.096 0.000 1.126 5074 F CA 1.995 59.962 58.000 -0.055 0.000 1.226 5074 F CB 0.078 39.033 39.000 -0.075 0.000 0.947 5074 F HN 0.525 nan 8.300 nan 0.000 0.509 5075 L N 0.487 121.659 121.223 -0.083 0.000 2.779 5075 L HA 0.032 4.371 4.340 -0.000 0.000 0.239 5075 L C 1.533 178.271 176.870 -0.219 0.000 1.245 5075 L CA 0.025 54.710 54.840 -0.257 0.000 1.064 5075 L CB -0.562 41.352 42.059 -0.242 0.000 1.350 5075 L HN 0.354 nan 8.230 nan 0.000 0.455 5076 E N 1.271 121.147 120.200 -0.540 0.000 2.110 5076 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 5076 E C 0.998 177.422 176.600 -0.294 0.000 0.988 5076 E CA 0.893 56.833 56.400 -0.767 0.000 0.804 5076 E CB 0.412 29.507 29.700 -1.008 0.000 0.745 5076 E HN 0.400 nan 8.360 nan 0.000 0.458 5077 R N 0.126 120.498 120.500 -0.214 0.000 2.698 5077 R HA 0.332 4.672 4.340 -0.000 0.000 0.422 5077 R C -0.452 175.792 176.300 -0.094 0.000 1.073 5077 R CA -0.061 55.976 56.100 -0.104 0.000 1.054 5077 R CB 0.989 31.253 30.300 -0.060 0.000 1.373 5077 R HN -0.009 nan 8.270 nan 0.000 0.593 5078 R N 0.611 121.014 120.500 -0.162 0.000 2.781 5078 R HA 0.295 4.635 4.340 -0.000 0.000 0.269 5078 R C -0.827 175.322 176.300 -0.251 0.000 1.025 5078 R CA -0.826 55.153 56.100 -0.201 0.000 0.914 5078 R CB 2.121 32.247 30.300 -0.290 0.000 1.236 5078 R HN 0.156 nan 8.270 nan 0.000 0.465 5079 E N 1.529 121.583 120.200 -0.243 0.000 2.256 5079 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 5079 E C -1.412 174.976 176.600 -0.353 0.000 0.892 5079 E CA -0.959 55.257 56.400 -0.307 0.000 0.775 5079 E CB 2.286 31.935 29.700 -0.084 0.000 1.207 5079 E HN 0.195 nan 8.360 nan 0.000 0.420 5080 L N 1.424 122.357 121.223 -0.484 0.000 2.346 5080 L HA 0.695 5.035 4.340 -0.000 0.000 0.276 5080 L C -0.547 176.139 176.870 -0.308 0.000 1.006 5080 L CA -0.192 54.438 54.840 -0.349 0.000 0.817 5080 L CB 2.016 43.858 42.059 -0.362 0.000 1.272 5080 L HN 0.763 nan 8.230 nan 0.000 0.421 5081 G N 4.363 113.090 108.800 -0.121 0.000 2.574 5081 G HA2 0.608 4.568 3.960 -0.000 0.000 0.306 5081 G HA3 0.608 4.568 3.960 -0.000 0.000 0.306 5081 G C -1.683 173.321 174.900 0.173 0.000 1.334 5081 G CA -0.361 44.714 45.100 -0.041 0.000 0.954 5081 G HN 0.506 nan 8.290 nan 0.000 0.500 5082 V N 3.545 123.629 119.914 0.282 0.000 2.604 5082 V HA 0.579 4.699 4.120 -0.000 0.000 0.305 5082 V C -0.313 175.922 176.094 0.235 0.000 1.043 5082 V CA -0.698 61.749 62.300 0.244 0.000 0.888 5082 V CB 1.865 33.831 31.823 0.239 0.000 0.995 5082 V HN 0.668 nan 8.190 nan 0.000 0.429 5083 I N 3.318 123.959 120.570 0.119 0.000 2.499 5083 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 5083 I C -0.616 175.500 176.117 -0.001 0.000 1.048 5083 I CA -0.588 60.675 61.300 -0.063 0.000 1.062 5083 I CB 2.179 39.979 38.000 -0.333 0.000 1.238 5083 I HN 0.591 nan 8.210 nan 0.000 0.426 5084 N N 5.554 124.239 118.700 -0.026 0.000 2.422 5084 N HA 0.258 4.998 4.740 -0.000 0.000 0.264 5084 N C 0.171 175.495 175.510 -0.309 0.000 1.063 5084 N CA 0.050 52.989 53.050 -0.184 0.000 0.959 5084 N CB 1.105 39.482 38.487 -0.184 0.000 1.087 5084 N HN 0.512 nan 8.380 nan 0.000 0.483 5085 I N 2.022 122.399 120.570 -0.322 0.000 3.462 5085 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 5085 I C 1.432 177.487 176.117 -0.102 0.000 1.236 5085 I CA 0.296 61.411 61.300 -0.309 0.000 1.418 5085 I CB -0.351 37.451 38.000 -0.330 0.000 1.102 5085 I HN 0.661 nan 8.210 nan 0.000 0.441 5086 G N -0.819 107.876 108.800 -0.174 0.000 2.773 5086 G HA2 0.499 4.459 3.960 -0.000 0.000 0.186 5086 G HA3 0.499 4.459 3.960 -0.000 0.000 0.186 5086 G C 0.353 175.290 174.900 0.061 0.000 1.411 5086 G CA -0.014 45.051 45.100 -0.060 0.000 1.054 5086 G HN 0.332 nan 8.290 nan 0.000 0.579 5087 G N -1.001 107.771 108.800 -0.047 0.000 2.653 5087 G HA2 0.547 4.507 3.960 -0.000 0.000 0.265 5087 G HA3 0.547 4.507 3.960 -0.000 0.000 0.265 5087 G C 0.502 175.387 174.900 -0.024 0.000 1.237 5087 G CA 0.378 45.467 45.100 -0.018 0.000 0.946 5087 G HN 1.076 nan 8.290 nan 0.000 0.522 5088 A N -0.983 121.848 122.820 0.018 0.000 2.565 5088 A HA 0.563 4.883 4.320 -0.000 0.000 0.237 5088 A C 0.904 178.517 177.584 0.048 0.000 1.053 5088 A CA 0.939 53.004 52.037 0.046 0.000 0.755 5088 A CB -0.125 18.907 19.000 0.054 0.000 0.980 5088 A HN 1.796 nan 8.150 nan 0.000 0.506 5089 G N -0.472 108.397 108.800 0.114 0.000 2.749 5089 G HA2 0.630 4.590 3.960 -0.000 0.000 0.300 5089 G HA3 0.630 4.590 3.960 -0.000 0.000 0.300 5089 G C -0.907 174.176 174.900 0.306 0.000 1.352 5089 G CA 0.116 45.349 45.100 0.222 0.000 0.789 5089 G HN 0.904 nan 8.290 nan 0.000 0.509 5090 T N -0.197 114.578 114.554 0.368 0.000 2.916 5090 T HA 0.621 4.971 4.350 -0.000 0.000 0.305 5090 T C -1.506 173.243 174.700 0.081 0.000 1.119 5090 T CA -0.315 61.913 62.100 0.212 0.000 1.008 5090 T CB 1.400 70.337 68.868 0.114 0.000 1.129 5090 T HN 0.691 nan 8.240 nan 0.000 0.480 5091 I N 2.751 123.308 120.570 -0.022 0.000 2.497 5091 I HA 0.461 4.631 4.170 -0.000 0.000 0.284 5091 I C -0.881 175.150 176.117 -0.143 0.000 1.060 5091 I CA -0.297 60.833 61.300 -0.283 0.000 1.071 5091 I CB 1.555 39.312 38.000 -0.405 0.000 1.216 5091 I HN 0.507 nan 8.210 nan 0.000 0.442 5092 T N 6.919 121.338 114.554 -0.225 0.000 2.753 5092 T HA 0.348 4.698 4.350 -0.000 0.000 0.297 5092 T C -0.250 174.352 174.700 -0.162 0.000 0.981 5092 T CA -0.312 61.706 62.100 -0.137 0.000 0.956 5092 T CB 1.159 69.949 68.868 -0.129 0.000 0.936 5092 T HN 0.286 nan 8.240 nan 0.000 0.463 5093 V N 4.530 124.410 119.914 -0.056 0.000 2.334 5093 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 5093 V C 0.136 176.187 176.094 -0.070 0.000 1.040 5093 V CA -0.759 61.501 62.300 -0.066 0.000 0.866 5093 V CB 0.384 32.227 31.823 0.034 0.000 1.019 5093 V HN 0.921 nan 8.190 nan 0.000 0.468 5094 D N 4.916 125.253 120.400 -0.106 0.000 2.697 5094 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 5094 D C 1.347 177.590 176.300 -0.094 0.000 1.167 5094 D CA 1.673 55.610 54.000 -0.104 0.000 0.656 5094 D CB -1.055 39.683 40.800 -0.104 0.000 1.025 5094 D HN 1.232 nan 8.370 nan 0.000 0.419 5095 G N -0.049 108.693 108.800 -0.098 0.000 2.363 5095 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.238 5095 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.238 5095 G C 0.323 175.153 174.900 -0.117 0.000 1.062 5095 G CA 0.506 45.549 45.100 -0.096 0.000 0.629 5095 G HN 0.603 nan 8.290 nan 0.000 0.514 5096 Q N 1.045 120.764 119.800 -0.135 0.000 2.307 5096 Q HA 0.467 4.806 4.340 -0.000 0.000 0.261 5096 Q C 0.433 176.256 176.000 -0.296 0.000 1.051 5096 Q CA -0.200 55.464 55.803 -0.232 0.000 0.911 5096 Q CB 0.308 28.891 28.738 -0.258 0.000 1.227 5096 Q HN 0.562 nan 8.270 nan 0.000 0.418 5097 C N 5.989 125.115 119.300 -0.290 0.000 2.452 5097 C HA 0.486 4.946 4.460 -0.000 0.000 0.379 5097 C C -1.147 173.655 174.990 -0.313 0.000 1.275 5097 C CA -0.375 58.516 59.018 -0.210 0.000 2.056 5097 C CB -0.544 27.126 27.740 -0.117 0.000 2.506 5097 C HN 0.829 nan 8.230 nan 0.000 0.560 5098 Y N 3.108 123.383 120.300 -0.041 0.000 2.391 5098 Y HA 0.411 4.961 4.550 -0.000 0.000 0.341 5098 Y C 0.300 176.215 175.900 0.024 0.000 0.965 5098 Y CA -0.481 57.615 58.100 -0.007 0.000 1.067 5098 Y CB 1.202 39.655 38.460 -0.012 0.000 1.199 5098 Y HN 0.610 nan 8.280 nan 0.000 0.450 5099 E N 4.646 124.966 120.200 0.200 0.000 2.089 5099 E HA 0.360 4.710 4.350 -0.000 0.000 0.284 5099 E C -1.176 175.537 176.600 0.188 0.000 1.023 5099 E CA -0.682 55.815 56.400 0.161 0.000 0.819 5099 E CB 0.770 30.537 29.700 0.111 0.000 1.076 5099 E HN 0.390 nan 8.360 nan 0.000 0.396 5100 I N 0.525 121.227 120.570 0.221 0.000 2.382 5100 I HA 0.404 4.574 4.170 -0.000 0.000 0.285 5100 I C 0.590 176.824 176.117 0.195 0.000 1.007 5100 I CA -0.837 60.600 61.300 0.228 0.000 1.142 5100 I CB 1.227 39.413 38.000 0.310 0.000 1.289 5100 I HN 0.354 nan 8.210 nan 0.000 0.453 5101 G N 3.841 112.728 108.800 0.145 0.000 2.535 5101 G HA2 0.126 4.086 3.960 -0.000 0.000 0.282 5101 G HA3 0.126 4.086 3.960 -0.000 0.000 0.282 5101 G C -0.440 174.530 174.900 0.117 0.000 1.350 5101 G CA -0.605 44.569 45.100 0.123 0.000 1.039 5101 G HN 0.850 nan 8.290 nan 0.000 0.509 5102 H N 0.768 119.852 119.070 0.023 0.000 3.070 5102 H HA -0.012 4.544 4.556 -0.000 0.000 0.313 5102 H C 0.714 176.073 175.328 0.051 0.000 0.997 5102 H CA 0.688 56.743 56.048 0.011 0.000 1.438 5102 H CB 0.230 30.000 29.762 0.014 0.000 1.455 5102 H HN 0.597 nan 8.280 nan 0.000 0.575 5103 R N 1.847 122.129 120.500 -0.364 0.000 3.989 5103 R HA -0.174 4.166 4.340 -0.000 0.000 0.377 5103 R C -0.639 175.707 176.300 0.077 0.000 1.158 5103 R CA 0.819 56.817 56.100 -0.169 0.000 1.035 5103 R CB -1.884 28.396 30.300 -0.034 0.000 1.557 5103 R HN 0.623 nan 8.270 nan 0.000 0.551 5104 D N 0.135 120.578 120.400 0.072 0.000 2.312 5104 D HA 0.677 5.317 4.640 -0.000 0.000 0.248 5104 D C 0.169 176.559 176.300 0.150 0.000 1.086 5104 D CA 0.318 54.412 54.000 0.157 0.000 0.948 5104 D CB 1.420 42.306 40.800 0.143 0.000 1.162 5104 D HN 0.317 nan 8.370 nan 0.000 0.446 5105 A N 1.000 123.942 122.820 0.204 0.000 2.479 5105 A HA 0.748 5.068 4.320 -0.000 0.000 0.296 5105 A C -1.685 176.058 177.584 0.264 0.000 1.121 5105 A CA -0.545 51.612 52.037 0.199 0.000 0.743 5105 A CB 1.514 20.570 19.000 0.094 0.000 1.323 5105 A HN 0.396 nan 8.150 nan 0.000 0.415 5106 L N 0.225 121.654 121.223 0.343 0.000 2.455 5106 L HA 0.638 4.978 4.340 -0.000 0.000 0.264 5106 L C -1.676 175.286 176.870 0.154 0.000 0.968 5106 L CA -0.311 54.627 54.840 0.164 0.000 0.827 5106 L CB 1.940 43.969 42.059 -0.050 0.000 1.317 5106 L HN 0.761 nan 8.230 nan 0.000 0.407 5107 Y N 4.908 125.103 120.300 -0.174 0.000 2.328 5107 Y HA 0.762 5.312 4.550 -0.000 0.000 0.336 5107 Y C -1.408 174.310 175.900 -0.304 0.000 0.960 5107 Y CA -0.779 57.040 58.100 -0.468 0.000 1.134 5107 Y CB 1.651 39.695 38.460 -0.693 0.000 1.166 5107 Y HN 0.353 nan 8.280 nan 0.000 0.464 5108 V N 7.125 126.501 119.914 -0.897 0.000 2.357 5108 V HA 0.558 4.678 4.120 -0.000 0.000 0.284 5108 V C 0.633 176.167 176.094 -0.932 0.000 1.018 5108 V CA -0.380 61.505 62.300 -0.693 0.000 0.841 5108 V CB 0.910 32.474 31.823 -0.431 0.000 0.991 5108 V HN 1.028 nan 8.190 nan 0.000 0.437 5109 G N 3.058 111.441 108.800 -0.695 0.000 2.588 5109 G HA2 0.320 4.280 3.960 -0.000 0.000 0.281 5109 G HA3 0.320 4.280 3.960 -0.000 0.000 0.281 5109 G C -0.112 174.649 174.900 -0.231 0.000 1.236 5109 G CA -0.662 44.183 45.100 -0.424 0.000 0.969 5109 G HN 0.729 nan 8.290 nan 0.000 0.504 5110 K N -0.368 119.954 120.400 -0.130 0.000 2.472 5110 K HA 0.339 4.659 4.320 -0.000 0.000 0.280 5110 K C 1.181 177.763 176.600 -0.030 0.000 1.028 5110 K CA 1.139 57.374 56.287 -0.087 0.000 1.045 5110 K CB -0.129 32.334 32.500 -0.062 0.000 0.902 5110 K HN 1.009 nan 8.250 nan 0.000 0.478 5111 G N 2.407 111.238 108.800 0.052 0.000 2.541 5111 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.201 5111 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.201 5111 G C 0.010 174.971 174.900 0.101 0.000 1.026 5111 G CA -0.164 45.010 45.100 0.124 0.000 0.687 5111 G HN 0.949 nan 8.290 nan 0.000 0.492 5112 A N 1.183 124.007 122.820 0.008 0.000 2.566 5112 A HA 0.488 4.808 4.320 -0.000 0.000 0.245 5112 A C 1.519 179.055 177.584 -0.082 0.000 1.056 5112 A CA 1.348 53.344 52.037 -0.068 0.000 0.757 5112 A CB 0.335 19.271 19.000 -0.107 0.000 0.979 5112 A HN 0.286 nan 8.150 nan 0.000 0.508 5113 K N 1.147 121.380 120.400 -0.278 0.000 2.098 5113 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 5113 K C 0.610 177.100 176.600 -0.182 0.000 1.051 5113 K CA 1.222 57.211 56.287 -0.495 0.000 0.957 5113 K CB 0.178 32.362 32.500 -0.527 0.000 0.738 5113 K HN 0.885 nan 8.250 nan 0.000 0.447 5114 E N 0.258 120.375 120.200 -0.137 0.000 2.304 5114 E HA 0.277 4.627 4.350 -0.000 0.000 0.277 5114 E C -1.723 174.795 176.600 -0.136 0.000 0.898 5114 E CA -0.438 55.904 56.400 -0.096 0.000 0.764 5114 E CB 2.102 31.743 29.700 -0.099 0.000 1.216 5114 E HN -0.263 nan 8.360 nan 0.000 0.419 5115 V N 3.971 123.788 119.914 -0.162 0.000 2.409 5115 V HA 0.426 4.546 4.120 -0.000 0.000 0.291 5115 V C -0.483 175.340 176.094 -0.451 0.000 1.020 5115 V CA -0.825 61.271 62.300 -0.341 0.000 0.848 5115 V CB 1.575 33.160 31.823 -0.397 0.000 0.990 5115 V HN 0.504 nan 8.190 nan 0.000 0.430 5116 V N 5.380 124.993 119.914 -0.501 0.000 2.384 5116 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 5116 V C -0.592 175.174 176.094 -0.546 0.000 1.020 5116 V CA -0.423 61.648 62.300 -0.381 0.000 0.850 5116 V CB 1.296 33.010 31.823 -0.183 0.000 0.987 5116 V HN 0.653 nan 8.190 nan 0.000 0.436 5117 F N 3.052 122.914 119.950 -0.147 0.000 2.421 5117 F HA 0.835 5.362 4.527 -0.000 0.000 0.337 5117 F C 0.505 176.311 175.800 0.010 0.000 1.105 5117 F CA -0.301 57.576 58.000 -0.204 0.000 1.049 5117 F CB 1.829 40.666 39.000 -0.272 0.000 1.139 5117 F HN 0.606 nan 8.300 nan 0.000 0.479 5118 A N 1.266 124.258 122.820 0.287 0.000 2.604 5118 A HA 0.743 5.063 4.320 -0.000 0.000 0.295 5118 A C -1.214 176.558 177.584 0.313 0.000 1.067 5118 A CA -0.763 51.427 52.037 0.255 0.000 0.683 5118 A CB 1.197 20.273 19.000 0.128 0.000 1.281 5118 A HN 0.558 nan 8.150 nan 0.000 0.407 5119 S N 0.622 116.442 115.700 0.201 0.000 2.565 5119 S HA 0.541 5.011 4.470 -0.000 0.000 0.290 5119 S C 0.696 175.351 174.600 0.091 0.000 1.150 5119 S CA -0.254 58.023 58.200 0.130 0.000 1.058 5119 S CB 1.080 64.318 63.200 0.064 0.000 1.032 5119 S HN 1.078 nan 8.310 nan 0.000 0.510 5120 I N -0.878 119.735 120.570 0.072 0.000 3.850 5120 I HA 0.543 4.713 4.170 -0.000 0.000 0.333 5120 I C -0.480 175.658 176.117 0.035 0.000 1.511 5120 I CA -0.095 61.238 61.300 0.054 0.000 1.199 5120 I CB -0.307 37.727 38.000 0.057 0.000 1.217 5120 I HN 0.450 nan 8.210 nan 0.000 0.423 5121 D N 0.594 121.011 120.400 0.029 0.000 2.365 5121 D HA -0.058 4.582 4.640 -0.000 0.000 0.131 5121 D C 0.924 177.231 176.300 0.011 0.000 1.072 5121 D CA 0.425 54.436 54.000 0.017 0.000 1.280 5121 D CB 0.697 41.504 40.800 0.011 0.000 2.399 5121 D HN 0.253 nan 8.370 nan 0.000 0.669 5122 T N 0.021 114.583 114.554 0.013 0.000 2.946 5122 T HA -0.011 4.339 4.350 -0.000 0.000 0.271 5122 T C 1.933 176.635 174.700 0.003 0.000 1.104 5122 T CA 1.365 63.471 62.100 0.010 0.000 1.114 5122 T CB -0.167 68.709 68.868 0.014 0.000 0.867 5122 T HN 0.394 nan 8.240 nan 0.000 0.513 5123 G N 1.929 110.730 108.800 0.002 0.000 2.421 5123 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.216 5123 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.216 5123 G C 1.063 175.958 174.900 -0.008 0.000 1.171 5123 G CA 1.072 46.171 45.100 -0.001 0.000 0.775 5123 G HN 0.776 nan 8.290 nan 0.000 0.543 5124 T N -0.414 114.132 114.554 -0.014 0.000 3.410 5124 T HA 0.535 4.885 4.350 -0.000 0.000 0.328 5124 T C -2.733 171.944 174.700 -0.040 0.000 1.567 5124 T CA -1.682 60.404 62.100 -0.025 0.000 1.626 5124 T CB 2.307 71.160 68.868 -0.025 0.000 0.939 5124 T HN 0.076 nan 8.240 nan 0.000 0.656 5125 P HA 0.264 nan 4.420 nan 0.000 0.269 5125 P C 0.073 177.278 177.300 -0.159 0.000 1.211 5125 P CA -0.162 62.892 63.100 -0.078 0.000 0.781 5125 P CB 0.499 32.156 31.700 -0.070 0.000 0.877 5126 A N 2.338 125.027 122.820 -0.219 0.000 2.340 5126 A HA 0.327 4.647 4.320 -0.000 0.000 0.268 5126 A C 0.156 177.356 177.584 -0.639 0.000 1.100 5126 A CA -0.342 51.410 52.037 -0.476 0.000 0.803 5126 A CB 0.065 18.654 19.000 -0.686 0.000 1.043 5126 A HN 0.460 nan 8.150 nan 0.000 0.488 5127 K N 1.889 121.816 120.400 -0.788 0.000 2.527 5127 K HA 0.339 4.659 4.320 -0.000 0.000 0.240 5127 K C -1.752 174.424 176.600 -0.707 0.000 0.989 5127 K CA 0.070 55.732 56.287 -1.042 0.000 0.985 5127 K CB 0.923 32.737 32.500 -1.143 0.000 1.221 5127 K HN 0.542 nan 8.250 nan 0.000 0.458 5128 F N 2.582 122.408 119.950 -0.208 0.000 2.413 5128 F HA 0.156 4.683 4.527 -0.000 0.000 0.359 5128 F C 0.204 176.114 175.800 0.183 0.000 1.122 5128 F CA -0.621 57.364 58.000 -0.025 0.000 1.160 5128 F CB 0.209 39.101 39.000 -0.180 0.000 1.146 5128 F HN 0.388 nan 8.300 nan 0.000 0.514 5129 Y N 6.204 126.586 120.300 0.137 0.000 2.330 5129 Y HA 0.504 5.054 4.550 -0.000 0.000 0.336 5129 Y C -1.073 174.783 175.900 -0.073 0.000 1.036 5129 Y CA -1.482 56.518 58.100 -0.167 0.000 1.125 5129 Y CB 0.600 38.711 38.460 -0.581 0.000 1.194 5129 Y HN 0.527 nan 8.280 nan 0.000 0.469 5130 Y N 2.873 122.563 120.300 -1.015 0.000 2.581 5130 Y HA 0.719 5.269 4.550 -0.000 0.000 0.345 5130 Y C -1.788 173.660 175.900 -0.754 0.000 1.036 5130 Y CA -1.505 56.191 58.100 -0.672 0.000 1.042 5130 Y CB 1.394 39.663 38.460 -0.318 0.000 1.289 5130 Y HN 0.549 nan 8.280 nan 0.000 0.471 5131 N N 0.697 119.208 118.700 -0.313 0.000 2.249 5131 N HA 0.547 5.287 4.740 -0.000 0.000 0.296 5131 N C -2.022 173.489 175.510 0.001 0.000 1.051 5131 N CA -0.400 52.517 53.050 -0.222 0.000 0.815 5131 N CB 2.165 40.574 38.487 -0.131 0.000 1.487 5131 N HN 0.974 nan 8.380 nan 0.000 0.475 5132 C N 1.969 121.279 119.300 0.016 0.000 2.431 5132 C HA 0.936 5.396 4.460 -0.000 0.000 0.321 5132 C C -0.696 174.250 174.990 -0.074 0.000 1.202 5132 C CA -0.179 58.823 59.018 -0.026 0.000 1.398 5132 C CB -0.384 27.378 27.740 0.036 0.000 2.047 5132 C HN 0.790 nan 8.230 nan 0.000 0.465 5133 A N 6.393 129.153 122.820 -0.101 0.000 2.423 5133 A HA 0.954 5.274 4.320 -0.000 0.000 0.304 5133 A C -3.029 174.497 177.584 -0.096 0.000 1.104 5133 A CA -1.463 50.520 52.037 -0.089 0.000 0.757 5133 A CB 1.293 20.257 19.000 -0.059 0.000 1.313 5133 A HN 0.646 nan 8.150 nan 0.000 0.423 5134 P HA 0.366 nan 4.420 nan 0.000 0.268 5134 P C -0.719 176.524 177.300 -0.095 0.000 1.205 5134 P CA 0.446 63.514 63.100 -0.054 0.000 0.771 5134 P CB 0.945 32.641 31.700 -0.007 0.000 0.858 5135 A N 2.360 125.144 122.820 -0.060 0.000 2.381 5135 A HA 0.470 4.790 4.320 -0.000 0.000 0.299 5135 A C -0.062 177.560 177.584 0.064 0.000 1.049 5135 A CA -0.319 51.679 52.037 -0.064 0.000 0.715 5135 A CB 0.623 19.602 19.000 -0.034 0.000 1.222 5135 A HN 0.560 nan 8.150 nan 0.000 0.428 5136 H N 1.095 120.160 119.070 -0.009 0.000 2.520 5136 H HA 0.158 4.714 4.556 -0.000 0.000 0.279 5136 H C 0.356 175.646 175.328 -0.063 0.000 0.990 5136 H CA 1.548 57.580 56.048 -0.026 0.000 1.288 5136 H CB 0.367 30.125 29.762 -0.007 0.000 1.446 5136 H HN 0.622 nan 8.280 nan 0.000 0.538 5137 T N -0.142 114.417 114.554 0.007 0.000 2.907 5137 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 5137 T C 0.125 174.675 174.700 -0.249 0.000 1.043 5137 T CA -1.015 60.989 62.100 -0.161 0.000 1.003 5137 T CB 2.494 71.169 68.868 -0.322 0.000 1.084 5137 T HN 0.190 nan 8.240 nan 0.000 0.483 5138 T N 0.186 114.584 114.554 -0.260 0.000 2.837 5138 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 5138 T C -1.030 173.487 174.700 -0.305 0.000 0.984 5138 T CA -0.508 61.481 62.100 -0.186 0.000 1.049 5138 T CB 0.089 68.903 68.868 -0.090 0.000 0.947 5138 T HN 0.550 nan 8.240 nan 0.000 0.472 5139 Y N 2.581 122.933 120.300 0.086 0.000 2.549 5139 Y HA 0.533 5.083 4.550 -0.000 0.000 0.339 5139 Y C -1.858 174.121 175.900 0.132 0.000 1.053 5139 Y CA -2.664 55.499 58.100 0.105 0.000 1.105 5139 Y CB 1.845 40.374 38.460 0.115 0.000 1.258 5139 Y HN 0.582 nan 8.280 nan 0.000 0.478 5140 P HA -0.016 nan 4.420 nan 0.000 0.266 5140 P C -0.473 176.954 177.300 0.211 0.000 1.195 5140 P CA -0.003 63.208 63.100 0.184 0.000 0.768 5140 P CB 0.675 32.460 31.700 0.142 0.000 0.838 5141 T N 3.263 117.880 114.554 0.105 0.000 2.916 5141 T HA 0.178 4.528 4.350 -0.000 0.000 0.303 5141 T C 0.246 174.975 174.700 0.047 0.000 1.025 5141 T CA 0.417 62.528 62.100 0.017 0.000 1.142 5141 T CB 0.096 68.938 68.868 -0.045 0.000 0.947 5141 T HN 0.446 nan 8.240 nan 0.000 0.544 5142 K N 2.178 122.594 120.400 0.028 0.000 2.523 5142 K HA 0.398 4.718 4.320 -0.000 0.000 0.257 5142 K C -1.131 175.469 176.600 -0.001 0.000 0.932 5142 K CA -0.895 55.409 56.287 0.028 0.000 0.812 5142 K CB 1.629 34.188 32.500 0.099 0.000 1.326 5142 K HN 0.474 nan 8.250 nan 0.000 0.433 5143 K N 3.073 123.463 120.400 -0.016 0.000 2.172 5143 K HA 0.410 4.730 4.320 -0.000 0.000 0.276 5143 K C -1.367 175.301 176.600 0.114 0.000 1.013 5143 K CA -0.605 55.703 56.287 0.034 0.000 0.913 5143 K CB 1.398 33.928 32.500 0.051 0.000 1.055 5143 K HN 0.319 nan 8.250 nan 0.000 0.461 5144 V N 3.659 123.668 119.914 0.159 0.000 2.525 5144 V HA 0.279 4.399 4.120 -0.000 0.000 0.299 5144 V C -0.191 175.946 176.094 0.072 0.000 1.034 5144 V CA -0.849 61.510 62.300 0.098 0.000 0.863 5144 V CB 1.500 33.387 31.823 0.107 0.000 0.999 5144 V HN 1.037 nan 8.190 nan 0.000 0.423 5145 T N 2.166 116.716 114.554 -0.008 0.000 2.952 5145 T HA 0.517 4.867 4.350 -0.000 0.000 0.286 5145 T C -2.019 172.592 174.700 -0.148 0.000 1.024 5145 T CA -2.197 59.898 62.100 -0.009 0.000 1.029 5145 T CB 2.195 71.074 68.868 0.019 0.000 1.094 5145 T HN 0.322 nan 8.240 nan 0.000 0.515 5146 P HA -0.153 nan 4.420 nan 0.000 0.216 5146 P C 1.182 178.391 177.300 -0.152 0.000 1.154 5146 P CA 1.189 64.191 63.100 -0.162 0.000 0.865 5146 P CB -0.006 31.679 31.700 -0.025 0.000 0.789 5147 D N -0.148 120.202 120.400 -0.084 0.000 2.137 5147 D HA -0.208 4.431 4.640 -0.000 0.000 0.189 5147 D C 1.803 178.051 176.300 -0.086 0.000 0.998 5147 D CA 1.493 55.455 54.000 -0.063 0.000 0.839 5147 D CB -0.587 40.195 40.800 -0.030 0.000 0.962 5147 D HN 0.447 nan 8.370 nan 0.000 0.446 5148 E N 0.812 120.953 120.200 -0.097 0.000 2.333 5148 E HA -0.063 4.287 4.350 -0.000 0.000 0.198 5148 E C 0.747 177.261 176.600 -0.143 0.000 1.007 5148 E CA 0.240 56.581 56.400 -0.097 0.000 0.845 5148 E CB 0.007 29.660 29.700 -0.077 0.000 0.766 5148 E HN 0.058 nan 8.360 nan 0.000 0.507 5149 V N 2.102 121.878 119.914 -0.229 0.000 2.614 5149 V HA 0.010 4.130 4.120 -0.000 0.000 0.291 5149 V C 0.278 176.279 176.094 -0.155 0.000 1.049 5149 V CA -0.160 61.976 62.300 -0.273 0.000 1.038 5149 V CB 1.541 33.063 31.823 -0.502 0.000 0.980 5149 V HN 0.098 nan 8.190 nan 0.000 0.481 5150 S N 6.887 122.526 115.700 -0.102 0.000 3.170 5150 S HA 0.263 4.732 4.470 -0.000 0.000 0.257 5150 S C -2.007 172.574 174.600 -0.032 0.000 1.284 5150 S CA -0.828 57.340 58.200 -0.053 0.000 0.973 5150 S CB 0.091 63.274 63.200 -0.028 0.000 1.330 5150 S HN 0.720 nan 8.310 nan 0.000 0.493 5151 P HA 0.074 nan 4.420 nan 0.000 0.264 5151 P C -0.737 176.569 177.300 0.010 0.000 1.183 5151 P CA -0.028 63.066 63.100 -0.011 0.000 0.763 5151 P CB 0.634 32.324 31.700 -0.017 0.000 0.807 5152 V N 3.812 123.745 119.914 0.031 0.000 2.540 5152 V HA 0.292 4.412 4.120 -0.000 0.000 0.302 5152 V C 0.442 176.557 176.094 0.036 0.000 1.035 5152 V CA -0.303 62.018 62.300 0.036 0.000 0.873 5152 V CB 2.029 33.885 31.823 0.054 0.000 0.992 5152 V HN 0.549 nan 8.190 nan 0.000 0.428 5153 T N 6.327 120.896 114.554 0.025 0.000 2.795 5153 T HA 0.727 5.077 4.350 -0.000 0.000 0.282 5153 T C -0.664 174.050 174.700 0.024 0.000 0.980 5153 T CA -0.185 61.929 62.100 0.023 0.000 1.012 5153 T CB 1.077 69.953 68.868 0.014 0.000 0.936 5153 T HN 0.231 nan 8.240 nan 0.000 0.457 5154 L N 1.756 122.996 121.223 0.029 0.000 2.322 5154 L HA 0.874 5.214 4.340 -0.000 0.000 0.252 5154 L C 0.655 177.543 176.870 0.030 0.000 1.055 5154 L CA 0.123 54.979 54.840 0.028 0.000 0.849 5154 L CB 1.391 43.471 42.059 0.034 0.000 1.446 5154 L HN 0.939 nan 8.230 nan 0.000 0.416 5155 G N 0.913 109.728 108.800 0.025 0.000 2.828 5155 G HA2 0.044 4.004 3.960 -0.000 0.000 0.463 5155 G HA3 0.044 4.004 3.960 -0.000 0.000 0.463 5155 G C -1.345 173.566 174.900 0.019 0.000 1.394 5155 G CA -0.121 44.995 45.100 0.027 0.000 0.862 5155 G HN 0.807 nan 8.290 nan 0.000 0.540 5156 D N -1.276 119.135 120.400 0.019 0.000 2.756 5156 D HA 0.365 5.005 4.640 -0.000 0.000 0.226 5156 D C 1.362 177.674 176.300 0.020 0.000 1.186 5156 D CA -0.388 53.620 54.000 0.013 0.000 0.845 5156 D CB 0.881 41.682 40.800 0.002 0.000 1.610 5156 D HN 0.405 nan 8.370 nan 0.000 0.465 5157 N N 1.382 120.093 118.700 0.018 0.000 2.348 5157 N HA -0.161 4.579 4.740 -0.000 0.000 0.185 5157 N C 1.551 177.075 175.510 0.023 0.000 1.019 5157 N CA 0.296 53.360 53.050 0.024 0.000 0.880 5157 N CB 0.335 38.832 38.487 0.017 0.000 0.965 5157 N HN 0.271 nan 8.380 nan 0.000 0.437 5158 L N 1.434 122.664 121.223 0.011 0.000 1.961 5158 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 5158 L C 2.289 179.160 176.870 0.000 0.000 1.072 5158 L CA 1.761 56.602 54.840 0.002 0.000 0.749 5158 L CB -1.029 41.025 42.059 -0.008 0.000 0.889 5158 L HN 0.215 nan 8.230 nan 0.000 0.432 5159 T N -3.715 110.833 114.554 -0.009 0.000 3.160 5159 T HA 0.012 4.362 4.350 -0.000 0.000 0.257 5159 T C 1.171 175.886 174.700 0.026 0.000 1.147 5159 T CA 0.671 62.752 62.100 -0.032 0.000 1.064 5159 T CB -0.351 68.481 68.868 -0.061 0.000 0.949 5159 T HN 0.416 nan 8.240 nan 0.000 0.526 5160 S N 0.748 116.491 115.700 0.073 0.000 3.635 5160 S HA -0.242 4.228 4.470 -0.000 0.000 0.328 5160 S C 0.792 175.499 174.600 0.178 0.000 1.135 5160 S CA 1.087 59.372 58.200 0.142 0.000 0.942 5160 S CB -2.187 61.158 63.200 0.242 0.000 0.930 5160 S HN 0.884 nan 8.310 nan 0.000 0.512 5161 N N 0.542 119.314 118.700 0.121 0.000 2.349 5161 N HA 0.212 4.952 4.740 -0.000 0.000 0.216 5161 N C 0.359 175.917 175.510 0.081 0.000 1.025 5161 N CA -0.202 52.924 53.050 0.128 0.000 1.074 5161 N CB -0.087 38.455 38.487 0.091 0.000 1.323 5161 N HN 0.316 nan 8.380 nan 0.000 0.560 5162 R N 1.935 122.468 120.500 0.054 0.000 2.375 5162 R HA -0.177 4.163 4.340 -0.000 0.000 0.294 5162 R C -1.220 175.093 176.300 0.022 0.000 1.050 5162 R CA 0.620 56.739 56.100 0.032 0.000 0.957 5162 R CB -1.049 29.265 30.300 0.023 0.000 2.594 5162 R HN 0.505 nan 8.270 nan 0.000 0.518 5163 R N 0.615 121.131 120.500 0.028 0.000 2.707 5163 R HA 0.616 4.956 4.340 -0.000 0.000 0.272 5163 R C -1.171 175.140 176.300 0.018 0.000 1.011 5163 R CA -1.005 55.102 56.100 0.012 0.000 0.893 5163 R CB 1.454 31.778 30.300 0.040 0.000 1.233 5163 R HN 0.192 nan 8.270 nan 0.000 0.464 5164 T N 3.346 117.900 114.554 0.001 0.000 2.758 5164 T HA 0.392 4.742 4.350 -0.000 0.000 0.285 5164 T C 0.307 175.022 174.700 0.025 0.000 0.981 5164 T CA -0.756 61.353 62.100 0.014 0.000 0.965 5164 T CB 0.530 69.401 68.868 0.006 0.000 0.927 5164 T HN 0.521 nan 8.240 nan 0.000 0.448 5165 I N 1.490 122.099 120.570 0.064 0.000 2.312 5165 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 5165 I C -0.764 175.423 176.117 0.116 0.000 1.008 5165 I CA -0.923 60.449 61.300 0.120 0.000 1.226 5165 I CB 0.628 38.746 38.000 0.196 0.000 1.371 5165 I HN 0.360 nan 8.210 nan 0.000 0.468 5166 N N 6.281 125.051 118.700 0.115 0.000 2.501 5166 N HA 0.300 5.040 4.740 -0.000 0.000 0.245 5166 N C -1.107 174.458 175.510 0.092 0.000 0.974 5166 N CA -0.774 52.310 53.050 0.056 0.000 0.941 5166 N CB 1.329 39.842 38.487 0.043 0.000 1.122 5166 N HN 0.533 nan 8.380 nan 0.000 0.507 5167 K N 2.217 122.648 120.400 0.053 0.000 2.273 5167 K HA 0.130 4.450 4.320 -0.000 0.000 0.287 5167 K C -0.055 176.475 176.600 -0.118 0.000 1.089 5167 K CA -0.182 56.139 56.287 0.057 0.000 0.909 5167 K CB 0.597 33.176 32.500 0.132 0.000 1.123 5167 K HN 0.595 nan 8.250 nan 0.000 0.473 5168 Y N 1.357 121.418 120.300 -0.400 0.000 2.153 5168 Y HA -0.018 4.532 4.550 -0.000 0.000 0.289 5168 Y C 0.588 176.196 175.900 -0.487 0.000 1.119 5168 Y CA 0.685 58.445 58.100 -0.567 0.000 1.116 5168 Y CB 0.279 38.142 38.460 -0.994 0.000 1.004 5168 Y HN 0.372 nan 8.280 nan 0.000 0.501 5169 F N 1.346 121.289 119.950 -0.010 0.000 2.308 5169 F HA 0.497 5.024 4.527 -0.000 0.000 0.370 5169 F C -0.461 175.292 175.800 -0.079 0.000 1.100 5169 F CA -0.900 57.046 58.000 -0.090 0.000 1.108 5169 F CB 0.731 39.661 39.000 -0.117 0.000 1.293 5169 F HN -0.309 nan 8.300 nan 0.000 0.478 5170 V N 0.740 120.709 119.914 0.091 0.000 3.216 5170 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 5170 V C -2.545 173.549 176.094 0.001 0.000 1.286 5170 V CA -2.241 60.099 62.300 0.066 0.000 1.048 5170 V CB 1.752 33.640 31.823 0.109 0.000 1.081 5170 V HN 0.143 nan 8.190 nan 0.000 0.442 5171 P HA -0.226 nan 4.420 nan 0.000 0.219 5171 P C 0.864 178.138 177.300 -0.042 0.000 1.158 5171 P CA 2.446 65.518 63.100 -0.047 0.000 0.895 5171 P CB -0.041 31.648 31.700 -0.018 0.000 0.792 5172 D N -1.333 119.060 120.400 -0.012 0.000 2.378 5172 D HA -0.066 4.574 4.640 -0.000 0.000 0.227 5172 D C 1.619 177.905 176.300 -0.023 0.000 1.012 5172 D CA 0.430 54.421 54.000 -0.014 0.000 0.905 5172 D CB -0.808 39.993 40.800 0.002 0.000 0.895 5172 D HN 0.187 nan 8.370 nan 0.000 0.532 5173 V N -0.471 119.426 119.914 -0.029 0.000 3.151 5173 V HA 0.334 4.454 4.120 -0.000 0.000 0.241 5173 V C 0.378 176.449 176.094 -0.038 0.000 1.173 5173 V CA 0.729 63.011 62.300 -0.030 0.000 1.154 5173 V CB 0.239 32.045 31.823 -0.028 0.000 0.898 5173 V HN 0.363 nan 8.190 nan 0.000 0.473 5174 L N -1.921 119.256 121.223 -0.075 0.000 3.041 5174 L HA 0.664 5.004 4.340 -0.000 0.000 0.278 5174 L C -1.428 175.282 176.870 -0.266 0.000 1.051 5174 L CA -0.990 53.763 54.840 -0.145 0.000 0.957 5174 L CB 1.726 43.698 42.059 -0.145 0.000 1.538 5174 L HN -0.016 nan 8.230 nan 0.000 0.393 5175 E N 0.707 120.656 120.200 -0.419 0.000 2.191 5175 E HA 0.658 5.008 4.350 -0.000 0.000 0.274 5175 E C -1.105 174.942 176.600 -0.921 0.000 0.948 5175 E CA -0.418 55.564 56.400 -0.698 0.000 0.802 5175 E CB 2.196 31.306 29.700 -0.984 0.000 1.137 5175 E HN 0.768 nan 8.360 nan 0.000 0.397 5176 T N -1.892 112.218 114.554 -0.740 0.000 2.843 5176 T HA 0.250 4.600 4.350 -0.000 0.000 0.302 5176 T C 0.635 175.256 174.700 -0.130 0.000 1.232 5176 T CA -0.787 61.053 62.100 -0.433 0.000 1.009 5176 T CB 0.744 69.355 68.868 -0.430 0.000 1.254 5176 T HN 0.543 nan 8.240 nan 0.000 0.504 5177 C N 0.025 119.400 119.300 0.124 0.000 2.518 5177 C HA 0.128 4.588 4.460 -0.000 0.000 0.279 5177 C C 2.493 177.489 174.990 0.011 0.000 1.279 5177 C CA 0.616 59.704 59.018 0.117 0.000 1.703 5177 C CB -0.950 26.827 27.740 0.061 0.000 2.072 5177 C HN 0.948 nan 8.230 nan 0.000 0.487 5178 Q N -1.609 118.189 119.800 -0.004 0.000 2.519 5178 Q HA 0.233 4.573 4.340 -0.000 0.000 0.248 5178 Q C -0.006 176.005 176.000 0.018 0.000 0.804 5178 Q CA -0.390 55.411 55.803 -0.004 0.000 0.979 5178 Q CB -0.072 28.651 28.738 -0.025 0.000 1.282 5178 Q HN 0.315 nan 8.270 nan 0.000 0.558 5179 L N 1.891 123.123 121.223 0.016 0.000 2.578 5179 L HA 0.028 4.368 4.340 -0.000 0.000 0.279 5179 L C -0.785 176.121 176.870 0.060 0.000 1.227 5179 L CA 1.169 56.031 54.840 0.036 0.000 0.900 5179 L CB 0.662 42.737 42.059 0.026 0.000 1.144 5179 L HN -0.059 nan 8.230 nan 0.000 0.496 5180 S N 6.084 121.855 115.700 0.119 0.000 2.677 5180 S HA 0.747 5.217 4.470 -0.000 0.000 0.283 5180 S C -0.655 173.994 174.600 0.081 0.000 1.159 5180 S CA -0.664 57.638 58.200 0.171 0.000 1.001 5180 S CB 1.313 64.676 63.200 0.271 0.000 1.032 5180 S HN 0.601 nan 8.310 nan 0.000 0.487 5181 M N 1.920 121.412 119.600 -0.180 0.000 2.593 5181 M HA 0.783 5.263 4.480 -0.000 0.000 0.290 5181 M C 0.035 175.421 176.300 -1.523 0.000 1.244 5181 M CA -0.570 54.256 55.300 -0.791 0.000 0.857 5181 M CB 2.738 35.175 32.600 -0.271 0.000 1.738 5181 M HN 0.778 nan 8.290 nan 0.000 0.461 5182 G N 0.857 108.208 108.800 -2.414 0.000 2.649 5182 G HA2 0.739 4.699 3.960 -0.000 0.000 0.290 5182 G HA3 0.739 4.699 3.960 -0.000 0.000 0.290 5182 G C -2.588 171.629 174.900 -1.138 0.000 1.426 5182 G CA -0.724 43.406 45.100 -1.618 0.000 0.794 5182 G HN 0.734 nan 8.290 nan 0.000 0.483 5183 L N 0.516 121.523 121.223 -0.360 0.000 2.376 5183 L HA 0.759 5.099 4.340 -0.000 0.000 0.275 5183 L C -0.785 176.038 176.870 -0.080 0.000 0.987 5183 L CA -0.417 54.302 54.840 -0.201 0.000 0.828 5183 L CB 2.116 44.127 42.059 -0.079 0.000 1.249 5183 L HN 0.527 nan 8.230 nan 0.000 0.409 5184 T N 3.634 118.003 114.554 -0.308 0.000 2.792 5184 T HA 0.350 4.700 4.350 -0.000 0.000 0.280 5184 T C -0.978 173.499 174.700 -0.373 0.000 0.990 5184 T CA -0.329 61.562 62.100 -0.349 0.000 0.960 5184 T CB 1.526 70.040 68.868 -0.590 0.000 0.939 5184 T HN 0.603 nan 8.240 nan 0.000 0.439 5185 E N 3.345 123.438 120.200 -0.179 0.000 2.199 5185 E HA 0.444 4.794 4.350 -0.000 0.000 0.265 5185 E C -0.828 175.692 176.600 -0.134 0.000 0.882 5185 E CA -0.637 55.666 56.400 -0.162 0.000 0.759 5185 E CB 0.912 30.552 29.700 -0.099 0.000 1.148 5185 E HN 0.508 nan 8.360 nan 0.000 0.412 5186 L N 3.219 124.318 121.223 -0.205 0.000 2.331 5186 L HA 0.369 4.709 4.340 -0.000 0.000 0.278 5186 L C 0.334 177.132 176.870 -0.120 0.000 1.106 5186 L CA -0.561 54.172 54.840 -0.179 0.000 0.824 5186 L CB 1.113 42.962 42.059 -0.349 0.000 1.142 5186 L HN 0.635 nan 8.230 nan 0.000 0.443 5187 A N 6.190 128.973 122.820 -0.062 0.000 2.492 5187 A HA 0.371 4.691 4.320 -0.000 0.000 0.254 5187 A C -2.164 175.400 177.584 -0.034 0.000 1.091 5187 A CA -1.156 50.859 52.037 -0.037 0.000 0.768 5187 A CB -0.485 18.506 19.000 -0.015 0.000 1.028 5187 A HN 0.465 nan 8.150 nan 0.000 0.498 5188 P HA 0.045 nan 4.420 nan 0.000 0.264 5188 P C 1.203 178.499 177.300 -0.007 0.000 1.156 5188 P CA 2.292 65.380 63.100 -0.020 0.000 0.756 5188 P CB 0.374 32.067 31.700 -0.012 0.000 0.764 5189 G N 1.653 110.453 108.800 0.000 0.000 2.234 5189 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.235 5189 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.235 5189 G C 0.188 175.104 174.900 0.027 0.000 0.997 5189 G CA -0.400 44.708 45.100 0.013 0.000 0.623 5189 G HN 0.603 nan 8.290 nan 0.000 0.514 5190 N N 0.083 118.795 118.700 0.019 0.000 2.456 5190 N HA 0.679 5.419 4.740 -0.000 0.000 0.296 5190 N C 0.657 176.186 175.510 0.033 0.000 1.102 5190 N CA -0.131 52.946 53.050 0.045 0.000 0.924 5190 N CB 1.441 39.947 38.487 0.031 0.000 1.186 5190 N HN 0.199 nan 8.380 nan 0.000 0.492 5191 L N -0.477 120.800 121.223 0.089 0.000 3.360 5191 L HA 0.377 4.717 4.340 -0.000 0.000 0.303 5191 L C -0.672 176.204 176.870 0.010 0.000 1.218 5191 L CA -0.285 54.582 54.840 0.044 0.000 1.059 5191 L CB 0.364 42.389 42.059 -0.058 0.000 1.468 5191 L HN 0.379 nan 8.230 nan 0.000 0.614 5192 W N 1.642 123.015 121.300 0.123 0.000 2.606 5192 W HA 0.312 4.972 4.660 0.000 0.000 0.332 5192 W C 0.840 177.461 176.519 0.169 0.000 1.052 5192 W CA -0.532 56.895 57.345 0.136 0.000 1.223 5192 W CB 0.944 30.443 29.460 0.065 0.000 1.383 5192 W HN 0.017 nan 8.180 nan 0.000 0.524 5193 N N 1.157 120.144 118.700 0.477 0.000 2.453 5193 N HA 0.318 5.058 4.740 -0.000 0.000 0.270 5193 N C -0.651 175.079 175.510 0.367 0.000 1.195 5193 N CA -0.252 53.069 53.050 0.451 0.000 0.902 5193 N CB 0.328 39.155 38.487 0.566 0.000 1.186 5193 N HN 0.359 nan 8.380 nan 0.000 0.510 5204 M N -0.320 119.298 119.600 0.029 0.000 2.242 5204 M HA 0.598 5.078 4.480 -0.000 0.000 0.344 5204 M C -0.710 175.593 176.300 0.005 0.000 1.140 5204 M CA 0.821 56.115 55.300 -0.010 0.000 1.160 5204 M CB 1.010 33.607 32.600 -0.006 0.000 1.491 5204 M HN 0.227 nan 8.290 nan 0.000 0.459 5205 E N 1.609 121.791 120.200 -0.030 0.000 2.367 5205 E HA 0.777 5.127 4.350 -0.000 0.000 0.273 5205 E C -1.618 175.065 176.600 0.139 0.000 0.903 5205 E CA -1.065 55.370 56.400 0.059 0.000 0.764 5205 E CB 2.710 32.424 29.700 0.023 0.000 1.252 5205 E HN 0.599 nan 8.360 nan 0.000 0.446 5206 V N 2.236 122.289 119.914 0.233 0.000 2.588 5206 V HA 0.412 4.532 4.120 -0.000 0.000 0.304 5206 V C -1.489 174.817 176.094 0.353 0.000 1.042 5206 V CA -0.842 61.602 62.300 0.240 0.000 0.877 5206 V CB 0.973 32.877 31.823 0.135 0.000 0.996 5206 V HN 0.567 nan 8.190 nan 0.000 0.425 5207 Y N 3.933 124.205 120.300 -0.046 0.000 2.350 5207 Y HA 0.608 5.158 4.550 -0.000 0.000 0.338 5207 Y C -0.538 175.193 175.900 -0.280 0.000 0.961 5207 Y CA -1.472 56.540 58.100 -0.146 0.000 1.100 5207 Y CB 1.918 40.155 38.460 -0.371 0.000 1.179 5207 Y HN 0.641 nan 8.280 nan 0.000 0.454 5208 F N 4.662 124.426 119.950 -0.310 0.000 2.449 5208 F HA 0.593 5.120 4.527 -0.000 0.000 0.342 5208 F C -1.681 174.016 175.800 -0.171 0.000 1.127 5208 F CA -0.967 56.785 58.000 -0.413 0.000 0.975 5208 F CB 0.567 38.958 39.000 -1.014 0.000 1.146 5208 F HN 0.359 nan 8.300 nan 0.000 0.444 5209 Y N 6.917 126.951 120.300 -0.442 0.000 2.361 5209 Y HA 0.614 5.164 4.550 -0.000 0.000 0.332 5209 Y C -0.372 175.271 175.900 -0.429 0.000 1.101 5209 Y CA -0.884 57.059 58.100 -0.261 0.000 1.137 5209 Y CB 1.262 39.585 38.460 -0.229 0.000 1.207 5209 Y HN 0.591 nan 8.280 nan 0.000 0.463 5210 F N -1.290 118.531 119.950 -0.214 0.000 3.250 5210 F HA 0.399 4.926 4.527 -0.000 0.000 0.326 5210 F C -0.043 175.778 175.800 0.036 0.000 1.154 5210 F CA -1.892 56.011 58.000 -0.162 0.000 0.870 5210 F CB 0.493 39.361 39.000 -0.220 0.000 1.476 5210 F HN 0.315 nan 8.300 nan 0.000 0.491 5211 N N 0.149 118.853 118.700 0.007 0.000 2.747 5211 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 5211 N C -1.349 174.139 175.510 -0.037 0.000 1.107 5211 N CA 1.217 54.239 53.050 -0.046 0.000 0.707 5211 N CB -0.906 37.416 38.487 -0.275 0.000 1.054 5211 N HN 0.725 nan 8.380 nan 0.000 0.555 5212 M N 0.138 119.744 119.600 0.010 0.000 2.472 5212 M HA 0.332 4.812 4.480 -0.000 0.000 0.331 5212 M C 0.451 176.770 176.300 0.031 0.000 1.170 5212 M CA -0.844 54.466 55.300 0.016 0.000 1.009 5212 M CB 1.123 33.719 32.600 -0.006 0.000 1.672 5212 M HN -0.033 nan 8.290 nan 0.000 0.453 5213 D N 0.849 121.264 120.400 0.025 0.000 2.312 5213 D HA -0.005 4.635 4.640 -0.000 0.000 0.244 5213 D C 0.131 176.452 176.300 0.036 0.000 1.328 5213 D CA 0.259 54.276 54.000 0.029 0.000 0.965 5213 D CB 0.597 41.410 40.800 0.021 0.000 1.140 5213 D HN 0.571 nan 8.370 nan 0.000 0.523 5214 D N -1.080 119.342 120.400 0.037 0.000 2.106 5214 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 5214 D C 1.337 177.669 176.300 0.055 0.000 0.977 5214 D CA 1.039 55.066 54.000 0.045 0.000 0.844 5214 D CB -0.067 40.753 40.800 0.032 0.000 1.002 5214 D HN 0.531 nan 8.370 nan 0.000 0.461 5215 D N 1.297 121.720 120.400 0.040 0.000 2.221 5215 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 5215 D C 0.935 177.261 176.300 0.044 0.000 0.982 5215 D CA 0.848 54.874 54.000 0.044 0.000 0.857 5215 D CB -0.326 40.490 40.800 0.027 0.000 0.934 5215 D HN 0.224 nan 8.370 nan 0.000 0.475 5216 A N -0.229 122.603 122.820 0.021 0.000 2.377 5216 A HA 0.448 4.768 4.320 -0.000 0.000 0.274 5216 A C 0.733 178.264 177.584 -0.089 0.000 1.178 5216 A CA 0.218 52.240 52.037 -0.025 0.000 0.836 5216 A CB -0.230 18.754 19.000 -0.026 0.000 1.111 5216 A HN 1.084 nan 8.150 nan 0.000 0.517 5217 C N -3.861 115.312 119.300 -0.213 0.000 2.948 5217 C HA 0.546 5.006 4.460 -0.000 0.000 0.328 5217 C C -1.385 173.293 174.990 -0.520 0.000 1.289 5217 C CA -0.378 58.370 59.018 -0.451 0.000 1.200 5217 C CB 0.080 27.448 27.740 -0.621 0.000 1.341 5217 C HN 1.233 nan 8.230 nan 0.000 0.462 5218 V N 1.336 120.811 119.914 -0.730 0.000 2.709 5218 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 5218 V C -0.910 174.731 176.094 -0.755 0.000 1.062 5218 V CA -0.148 61.678 62.300 -0.791 0.000 0.901 5218 V CB 1.832 32.891 31.823 -1.273 0.000 1.003 5218 V HN 0.746 nan 8.190 nan 0.000 0.425 5219 F N 3.861 123.497 119.950 -0.523 0.000 2.368 5219 F HA 0.355 4.882 4.527 -0.000 0.000 0.362 5219 F C 0.669 176.276 175.800 -0.322 0.000 1.137 5219 F CA -0.183 57.576 58.000 -0.402 0.000 1.161 5219 F CB 0.250 38.969 39.000 -0.468 0.000 1.265 5219 F HN 0.504 nan 8.300 nan 0.000 0.530 5220 H N 5.733 124.681 119.070 -0.204 0.000 2.723 5220 H HA 0.254 4.810 4.556 -0.000 0.000 0.294 5220 H C -0.432 174.883 175.328 -0.021 0.000 1.079 5220 H CA -0.612 55.360 56.048 -0.127 0.000 1.411 5220 H CB 0.805 30.513 29.762 -0.090 0.000 1.439 5220 H HN 0.334 nan 8.280 nan 0.000 0.474 5221 M N 7.076 126.434 119.600 -0.404 0.000 2.180 5221 M HA 0.209 4.689 4.480 -0.000 0.000 0.358 5221 M C 0.301 176.453 176.300 -0.248 0.000 1.233 5221 M CA -0.077 55.109 55.300 -0.188 0.000 1.114 5221 M CB 0.470 33.012 32.600 -0.096 0.000 1.594 5221 M HN 0.697 nan 8.290 nan 0.000 0.467 5222 M N 0.711 120.259 119.600 -0.087 0.000 3.079 5222 M HA 0.973 5.453 4.480 -0.000 0.000 0.277 5222 M C -0.077 176.211 176.300 -0.020 0.000 1.317 5222 M CA -0.405 54.840 55.300 -0.092 0.000 0.793 5222 M CB 2.200 34.715 32.600 -0.142 0.000 1.690 5222 M HN 0.758 nan 8.290 nan 0.000 0.451 5223 G N 0.539 109.365 108.800 0.043 0.000 2.663 5223 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.686 5223 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.686 5223 G C -1.544 173.519 174.900 0.271 0.000 1.288 5223 G CA -0.696 44.559 45.100 0.257 0.000 0.836 5223 G HN 1.036 nan 8.290 nan 0.000 0.584 5224 Q N 1.284 121.261 119.800 0.294 0.000 2.432 5224 Q HA 0.235 4.575 4.340 -0.000 0.000 0.264 5224 Q C -0.981 175.076 176.000 0.095 0.000 1.035 5224 Q CA -0.798 55.127 55.803 0.204 0.000 0.908 5224 Q CB 0.969 29.769 28.738 0.102 0.000 1.280 5224 Q HN 0.439 nan 8.270 nan 0.000 0.455 5225 P HA -0.257 nan 4.420 nan 0.000 0.218 5225 P C 0.473 177.782 177.300 0.015 0.000 1.146 5225 P CA 1.545 64.656 63.100 0.019 0.000 0.820 5225 P CB 0.376 32.079 31.700 0.005 0.000 0.778 5226 Q N -1.045 118.768 119.800 0.021 0.000 2.391 5226 Q HA 0.076 4.416 4.340 -0.000 0.000 0.211 5226 Q C 0.824 176.834 176.000 0.016 0.000 0.908 5226 Q CA 0.742 56.552 55.803 0.013 0.000 0.920 5226 Q CB 0.350 29.093 28.738 0.008 0.000 1.056 5226 Q HN 0.340 nan 8.270 nan 0.000 0.523 5227 E N 2.065 122.280 120.200 0.026 0.000 3.351 5227 E HA 0.115 4.465 4.350 -0.000 0.000 0.220 5227 E C -0.400 176.224 176.600 0.039 0.000 1.150 5227 E CA -0.109 56.306 56.400 0.024 0.000 1.359 5227 E CB 0.560 30.269 29.700 0.014 0.000 1.365 5227 E HN 0.194 nan 8.360 nan 0.000 0.434 5228 T N -0.605 113.969 114.554 0.034 0.000 2.907 5228 T HA 0.465 4.815 4.350 -0.000 0.000 0.298 5228 T C 0.484 175.198 174.700 0.023 0.000 1.017 5228 T CA -0.642 61.479 62.100 0.035 0.000 1.118 5228 T CB 1.607 70.494 68.868 0.031 0.000 0.948 5228 T HN -0.003 nan 8.240 nan 0.000 0.531 5229 R N 1.253 121.760 120.500 0.011 0.000 2.905 5229 R HA 0.545 4.885 4.340 -0.000 0.000 0.260 5229 R C -0.771 175.532 176.300 0.004 0.000 1.086 5229 R CA -0.834 55.238 56.100 -0.047 0.000 0.978 5229 R CB 1.313 31.578 30.300 -0.058 0.000 1.215 5229 R HN 1.052 nan 8.270 nan 0.000 0.480 5230 H N -1.978 117.123 119.070 0.052 0.000 2.821 5230 H HA 0.673 5.229 4.556 -0.000 0.000 0.373 5230 H C -0.830 174.525 175.328 0.045 0.000 1.165 5230 H CA -0.852 55.230 56.048 0.058 0.000 1.154 5230 H CB 1.301 31.142 29.762 0.131 0.000 1.765 5230 H HN 0.418 nan 8.280 nan 0.000 0.549 5231 I N 2.419 123.125 120.570 0.227 0.000 2.418 5231 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 5231 I C -0.553 175.545 176.117 -0.032 0.000 1.008 5231 I CA -1.326 60.044 61.300 0.116 0.000 1.104 5231 I CB 2.119 40.167 38.000 0.081 0.000 1.264 5231 I HN 0.410 nan 8.210 nan 0.000 0.438 5232 V N 7.317 127.150 119.914 -0.135 0.000 2.479 5232 V HA 0.233 4.353 4.120 -0.000 0.000 0.281 5232 V C 0.315 176.179 176.094 -0.384 0.000 1.031 5232 V CA 0.258 62.260 62.300 -0.497 0.000 1.038 5232 V CB 0.518 32.046 31.823 -0.492 0.000 0.981 5232 V HN 0.642 nan 8.190 nan 0.000 0.478 5233 M N 4.694 123.975 119.600 -0.531 0.000 2.393 5233 M HA 0.521 5.001 4.480 -0.000 0.000 0.316 5233 M C -0.761 175.221 176.300 -0.530 0.000 1.087 5233 M CA -0.515 54.566 55.300 -0.364 0.000 0.937 5233 M CB 2.090 34.573 32.600 -0.195 0.000 1.668 5233 M HN 0.693 nan 8.290 nan 0.000 0.438 5234 H N 0.024 119.005 119.070 -0.149 0.000 2.585 5234 H HA 0.332 4.888 4.556 -0.000 0.000 0.338 5234 H C -0.284 174.998 175.328 -0.078 0.000 1.295 5234 H CA -0.551 55.424 56.048 -0.122 0.000 1.356 5234 H CB 0.553 30.268 29.762 -0.080 0.000 1.736 5234 H HN 0.546 nan 8.280 nan 0.000 0.629 5235 N N 1.188 119.940 118.700 0.086 0.000 2.356 5235 N HA -0.109 4.631 4.740 -0.000 0.000 0.252 5235 N C -0.790 174.762 175.510 0.071 0.000 1.241 5235 N CA 0.535 53.621 53.050 0.060 0.000 0.861 5235 N CB 0.040 38.580 38.487 0.087 0.000 1.075 5235 N HN 0.680 nan 8.380 nan 0.000 0.461 5236 E N -0.143 120.053 120.200 -0.008 0.000 2.246 5236 E HA -0.285 4.065 4.350 -0.000 0.000 0.211 5236 E C -1.021 175.633 176.600 0.089 0.000 1.278 5236 E CA 0.613 57.002 56.400 -0.019 0.000 0.694 5236 E CB -0.901 28.978 29.700 0.298 0.000 1.166 5236 E HN 0.649 nan 8.360 nan 0.000 0.370 5237 Q N -0.863 118.926 119.800 -0.017 0.000 2.495 5237 Q HA 0.854 5.194 4.340 -0.000 0.000 0.287 5237 Q C -0.921 175.158 176.000 0.132 0.000 1.078 5237 Q CA -0.587 55.280 55.803 0.107 0.000 0.793 5237 Q CB 2.450 31.235 28.738 0.078 0.000 1.459 5237 Q HN 0.187 nan 8.270 nan 0.000 0.422 5238 A N 0.484 123.390 122.820 0.143 0.000 2.515 5238 A HA 0.877 5.197 4.320 -0.000 0.000 0.296 5238 A C -1.167 176.429 177.584 0.021 0.000 1.094 5238 A CA -0.636 51.464 52.037 0.105 0.000 0.718 5238 A CB 1.628 20.751 19.000 0.205 0.000 1.307 5238 A HN 0.448 nan 8.150 nan 0.000 0.408 5239 V N -0.441 119.442 119.914 -0.051 0.000 2.709 5239 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 5239 V C -0.710 175.365 176.094 -0.032 0.000 1.062 5239 V CA -0.859 61.390 62.300 -0.085 0.000 0.901 5239 V CB 1.558 33.172 31.823 -0.349 0.000 1.003 5239 V HN 0.649 nan 8.190 nan 0.000 0.425 5240 I N 2.884 123.497 120.570 0.073 0.000 2.352 5240 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 5240 I C 0.621 176.767 176.117 0.049 0.000 1.036 5240 I CA 0.446 61.805 61.300 0.099 0.000 1.336 5240 I CB 1.208 39.314 38.000 0.176 0.000 1.407 5240 I HN 0.873 nan 8.210 nan 0.000 0.497 5241 S N 9.361 125.035 115.700 -0.044 0.000 2.488 5241 S HA 0.441 4.911 4.470 -0.000 0.000 0.310 5241 S C -2.229 172.249 174.600 -0.202 0.000 1.093 5241 S CA -1.435 56.672 58.200 -0.154 0.000 1.129 5241 S CB 0.448 63.550 63.200 -0.164 0.000 0.989 5241 S HN 0.375 nan 8.310 nan 0.000 0.479 5242 P HA 0.082 nan 4.420 nan 0.000 0.270 5242 P C 0.763 177.763 177.300 -0.501 0.000 1.227 5242 P CA -0.077 62.745 63.100 -0.463 0.000 0.788 5242 P CB 0.495 31.732 31.700 -0.772 0.000 0.926 5243 S N 1.005 116.518 115.700 -0.313 0.000 2.372 5243 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 5243 S C 1.573 176.132 174.600 -0.069 0.000 1.044 5243 S CA 1.690 59.824 58.200 -0.109 0.000 1.050 5243 S CB -0.837 62.379 63.200 0.026 0.000 0.901 5243 S HN 0.722 nan 8.310 nan 0.000 0.447 5244 W N 1.664 123.002 121.300 0.063 0.000 3.077 5244 W HA 0.449 5.109 4.660 -0.000 0.000 0.245 5244 W C 0.680 177.216 176.519 0.028 0.000 1.316 5244 W CA 0.020 57.386 57.345 0.035 0.000 1.537 5244 W CB -0.686 28.778 29.460 0.006 0.000 1.131 5244 W HN 0.214 nan 8.180 nan 0.000 0.695 5245 S N 0.926 116.498 115.700 -0.214 0.000 2.690 5245 S HA 0.580 5.050 4.470 -0.000 0.000 0.291 5245 S C 0.004 174.573 174.600 -0.051 0.000 1.138 5245 S CA -0.660 57.462 58.200 -0.128 0.000 1.013 5245 S CB 1.167 64.054 63.200 -0.522 0.000 1.053 5245 S HN -0.007 nan 8.310 nan 0.000 0.539 5246 I N 2.718 123.227 120.570 -0.101 0.000 2.783 5246 I HA 0.372 4.542 4.170 -0.000 0.000 0.312 5246 I C 0.135 176.081 176.117 -0.285 0.000 0.988 5246 I CA -0.450 60.668 61.300 -0.303 0.000 1.182 5246 I CB 0.926 38.811 38.000 -0.192 0.000 1.368 5246 I HN 0.787 nan 8.210 nan 0.000 0.511 5247 H N 0.831 119.799 119.070 -0.170 0.000 2.616 5247 H HA 0.456 5.012 4.556 -0.000 0.000 0.229 5247 H C -0.604 174.515 175.328 -0.348 0.000 1.418 5247 H CA -0.394 55.443 56.048 -0.352 0.000 1.248 5247 H CB 0.036 29.571 29.762 -0.378 0.000 1.822 5247 H HN 0.297 nan 8.280 nan 0.000 0.522 5248 S N 0.525 116.067 115.700 -0.264 0.000 2.687 5248 S HA 0.766 5.236 4.470 -0.000 0.000 0.283 5248 S C 0.766 175.236 174.600 -0.216 0.000 1.170 5248 S CA -0.312 57.843 58.200 -0.075 0.000 1.008 5248 S CB 1.988 65.242 63.200 0.091 0.000 1.026 5248 S HN 0.730 nan 8.310 nan 0.000 0.541 5249 G N 0.054 108.824 108.800 -0.049 0.000 2.746 5249 G HA2 0.571 4.531 3.960 -0.000 0.000 0.297 5249 G HA3 0.571 4.531 3.960 -0.000 0.000 0.297 5249 G C -1.651 173.032 174.900 -0.362 0.000 1.426 5249 G CA -0.536 44.427 45.100 -0.228 0.000 0.989 5249 G HN 0.638 nan 8.290 nan 0.000 0.520 5250 V N 0.403 119.937 119.914 -0.633 0.000 2.656 5250 V HA 0.912 5.032 4.120 -0.000 0.000 0.307 5250 V C 0.677 176.455 176.094 -0.526 0.000 1.051 5250 V CA -0.430 61.316 62.300 -0.923 0.000 0.893 5250 V CB 1.504 32.457 31.823 -1.450 0.000 0.999 5250 V HN 1.099 nan 8.190 nan 0.000 0.426 5251 G N 1.322 109.919 108.800 -0.339 0.000 2.454 5251 G HA2 0.505 4.465 3.960 -0.000 0.000 0.329 5251 G HA3 0.505 4.465 3.960 -0.000 0.000 0.329 5251 G C 0.545 175.374 174.900 -0.120 0.000 1.177 5251 G CA -0.099 44.859 45.100 -0.236 0.000 0.951 5251 G HN 0.635 nan 8.290 nan 0.000 0.485 5252 T N 0.061 114.563 114.554 -0.086 0.000 2.951 5252 T HA 0.085 4.435 4.350 -0.000 0.000 0.268 5252 T C 0.820 175.509 174.700 -0.019 0.000 1.073 5252 T CA 1.142 63.218 62.100 -0.041 0.000 1.134 5252 T CB -0.128 68.724 68.868 -0.028 0.000 0.884 5252 T HN 0.425 nan 8.240 nan 0.000 0.479 5253 K N -0.630 119.772 120.400 0.003 0.000 2.499 5253 K HA 0.691 5.011 4.320 -0.000 0.000 0.277 5253 K C -0.983 175.674 176.600 0.096 0.000 1.025 5253 K CA -1.013 55.292 56.287 0.031 0.000 0.900 5253 K CB 1.681 34.191 32.500 0.018 0.000 1.494 5253 K HN 0.050 nan 8.250 nan 0.000 0.442 5254 A N 0.608 123.459 122.820 0.051 0.000 2.492 5254 A HA 0.361 4.681 4.320 -0.000 0.000 0.236 5254 A C -0.824 176.810 177.584 0.084 0.000 1.078 5254 A CA 0.673 52.715 52.037 0.008 0.000 0.773 5254 A CB -0.460 18.512 19.000 -0.045 0.000 1.023 5254 A HN 0.658 nan 8.150 nan 0.000 0.504 5255 Y N -1.769 118.506 120.300 -0.042 0.000 2.713 5255 Y HA 0.719 5.269 4.550 -0.000 0.000 0.335 5255 Y C -0.433 175.444 175.900 -0.039 0.000 1.222 5255 Y CA -0.479 57.578 58.100 -0.072 0.000 1.061 5255 Y CB 0.793 39.208 38.460 -0.076 0.000 1.314 5255 Y HN 0.931 nan 8.280 nan 0.000 0.453 5256 T N 0.857 115.375 114.554 -0.061 0.000 2.906 5256 T HA 0.848 5.198 4.350 -0.000 0.000 0.295 5256 T C -1.496 173.179 174.700 -0.042 0.000 1.075 5256 T CA -0.549 61.429 62.100 -0.203 0.000 1.005 5256 T CB 1.520 70.126 68.868 -0.437 0.000 1.136 5256 T HN 1.213 nan 8.240 nan 0.000 0.498 5257 F N 1.219 121.200 119.950 0.051 0.000 2.668 5257 F HA 0.816 5.343 4.527 -0.000 0.000 0.309 5257 F C -1.802 174.140 175.800 0.237 0.000 1.117 5257 F CA -1.598 56.527 58.000 0.208 0.000 0.951 5257 F CB 1.062 40.189 39.000 0.210 0.000 1.323 5257 F HN 0.413 nan 8.300 nan 0.000 0.451 5258 I N 2.994 123.757 120.570 0.321 0.000 2.412 5258 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 5258 I C -0.846 175.284 176.117 0.022 0.000 0.987 5258 I CA -0.892 60.387 61.300 -0.036 0.000 1.180 5258 I CB 1.351 39.256 38.000 -0.159 0.000 1.340 5258 I HN 0.873 nan 8.210 nan 0.000 0.455 5259 W N 4.179 125.424 121.300 -0.091 0.000 2.761 5259 W HA 0.836 5.496 4.660 -0.000 0.000 0.340 5259 W C -0.648 175.797 176.519 -0.123 0.000 1.072 5259 W CA -1.423 55.785 57.345 -0.227 0.000 1.215 5259 W CB 1.557 30.780 29.460 -0.395 0.000 1.420 5259 W HN 0.602 nan 8.180 nan 0.000 0.519 5260 G N 2.320 111.222 108.800 0.170 0.000 2.667 5260 G HA2 0.797 4.757 3.960 -0.000 0.000 0.298 5260 G HA3 0.797 4.757 3.960 -0.000 0.000 0.298 5260 G C -1.315 173.717 174.900 0.220 0.000 1.377 5260 G CA -1.245 43.933 45.100 0.130 0.000 0.964 5260 G HN 0.688 nan 8.290 nan 0.000 0.493 5261 M N -0.089 119.638 119.600 0.211 0.000 2.682 5261 M HA 0.831 5.311 4.480 -0.000 0.000 0.272 5261 M C -1.059 175.316 176.300 0.125 0.000 1.232 5261 M CA -1.128 54.277 55.300 0.175 0.000 0.849 5261 M CB 2.133 34.872 32.600 0.231 0.000 1.695 5261 M HN 1.140 nan 8.290 nan 0.000 0.481 5262 V N -2.447 117.521 119.914 0.090 0.000 3.232 5262 V HA 1.073 5.193 4.120 -0.000 0.000 0.303 5262 V C -0.372 175.759 176.094 0.061 0.000 1.311 5262 V CA 0.479 62.816 62.300 0.061 0.000 1.061 5262 V CB 1.192 33.030 31.823 0.026 0.000 1.085 5262 V HN 1.551 nan 8.190 nan 0.000 0.447 5263 G N 0.495 109.326 108.800 0.051 0.000 2.294 5263 G HA2 0.165 4.125 3.960 -0.000 0.000 0.061 5263 G HA3 0.165 4.125 3.960 -0.000 0.000 0.061 5263 G C -0.020 174.911 174.900 0.051 0.000 0.835 5263 G CA 0.494 45.627 45.100 0.055 0.000 1.182 5263 G HN 0.717 nan 8.290 nan 0.000 0.449 5264 E N 0.907 121.141 120.200 0.056 0.000 2.372 5264 E HA 0.106 4.455 4.350 -0.000 0.000 0.201 5264 E C 0.917 177.547 176.600 0.050 0.000 0.938 5264 E CA 1.069 57.500 56.400 0.052 0.000 0.944 5264 E CB 0.578 30.309 29.700 0.051 0.000 0.937 5264 E HN 0.585 nan 8.360 nan 0.000 0.495 5265 N N -0.675 118.058 118.700 0.055 0.000 2.127 5265 N HA -0.048 4.692 4.740 -0.000 0.000 0.229 5265 N C -0.294 175.252 175.510 0.060 0.000 1.374 5265 N CA 0.067 53.148 53.050 0.052 0.000 0.763 5265 N CB -0.042 38.472 38.487 0.046 0.000 1.269 5265 N HN -0.139 nan 8.380 nan 0.000 0.516 5266 Q N -0.078 119.768 119.800 0.076 0.000 2.436 5266 Q HA -0.144 4.196 4.340 -0.000 0.000 0.264 5266 Q C -1.016 175.056 176.000 0.120 0.000 1.093 5266 Q CA 0.905 56.766 55.803 0.096 0.000 0.994 5266 Q CB -1.422 27.351 28.738 0.058 0.000 1.434 5266 Q HN 0.294 nan 8.270 nan 0.000 0.520 5267 V N 1.739 121.722 119.914 0.115 0.000 2.304 5267 V HA 0.321 4.441 4.120 -0.000 0.000 0.269 5267 V C -0.026 176.155 176.094 0.144 0.000 1.036 5267 V CA -0.376 61.992 62.300 0.113 0.000 0.840 5267 V CB 0.343 32.203 31.823 0.061 0.000 1.036 5267 V HN 0.220 nan 8.190 nan 0.000 0.466 5268 F N 0.000 119.951 119.950 0.002 0.000 2.286 5268 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 5268 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 5268 F CB 0.000 38.926 39.000 -0.123 0.000 1.145 5268 F HN 0.000 nan 8.300 nan 0.000 0.574