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 1ld4_1_N DATA FIRST_RESID 4001 DATA SEQUENCE YEHATTVPNV PQIPYKALVE RAGYAPLNLE ITVMSSEVLP STNQEYITCK DATA SEQUENCE FTTVVPSPKI KCcGSLECQP AAHADYTCKV FGGVYPFMWG GAQCFcDSEN DATA SEQUENCE SQMSEAYVEL SADCASDHAQ AIKVHTAAMK VGLRIVYGNT TSFLDVYVNG DATA SEQUENCE VTPGTSKDLK VIAGPISASF TPFDHKVVIH RGLVYNYDFP EYGAMKPGAF DATA SEQUENCE GDIQATSLTS KDLIASTDIR LLKPSAKNVH VPYTQASSGF EMWKNNSGRP DATA SEQUENCE LQETAPFGcK IAVNPLRAVD cSYGNIPISI DIPNAAFIRT SDAPLVSTVK DATA SEQUENCE CEVSECTYSX XXXXMATLQY VSDREGQCPV HSHSSTATLQ ESTVHXXXXX DATA SEQUENCE XVTVHFSTAS PQANFIVSLC GKKTTCNAEC 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 4001 Y HA 0.000 nan 4.550 nan 0.000 0.201 4001 Y C 0.000 nan 175.900 nan 0.000 1.272 4001 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 4001 Y CB 0.000 nan 38.460 nan 0.000 1.050 4002 E N 1.669 121.640 120.200 -0.380 0.000 0.000 4002 E HA 0.547 4.897 4.350 0.000 0.000 0.000 4002 E C -1.723 174.629 176.600 -0.413 0.000 0.000 4002 E CA -0.025 56.204 56.400 -0.286 0.000 0.000 4002 E CB -0.202 nan 29.700 nan 0.000 0.000 4002 E HN 1.321 nan 8.360 nan 0.000 0.000 4003 H N -0.368 118.713 119.070 0.017 0.000 2.855 4003 H HA 0.967 5.523 4.556 0.000 0.000 0.363 4003 H C -0.330 175.006 175.328 0.012 0.000 1.185 4003 H CA -0.626 55.434 56.048 0.020 0.000 1.174 4003 H CB 2.249 32.029 29.762 0.030 0.000 1.857 4003 H HN 1.298 nan 8.280 nan 0.000 0.565 4004 A N 1.334 124.250 122.820 0.161 0.000 2.498 4004 A HA 0.431 4.751 4.320 0.000 0.000 0.305 4004 A C -1.015 176.601 177.584 0.054 0.000 1.031 4004 A CA -0.526 51.559 52.037 0.080 0.000 0.998 4004 A CB 0.580 19.609 19.000 0.048 0.000 1.429 4004 A HN 0.525 nan 8.150 nan 0.000 0.387 4005 T N 1.923 116.496 114.554 0.032 0.000 2.876 4005 T HA 0.627 4.977 4.350 0.000 0.000 0.289 4005 T C 0.139 174.824 174.700 -0.025 0.000 1.014 4005 T CA -0.310 61.792 62.100 0.004 0.000 0.986 4005 T CB 1.589 70.455 68.868 -0.004 0.000 1.021 4005 T HN 0.624 nan 8.240 nan 0.000 0.458 4006 T N 2.501 117.032 114.554 -0.037 0.000 2.870 4006 T HA 0.435 4.785 4.350 0.000 0.000 0.300 4006 T C -0.227 174.395 174.700 -0.130 0.000 0.989 4006 T CA -0.339 61.723 62.100 -0.064 0.000 1.139 4006 T CB 0.306 69.148 68.868 -0.044 0.000 0.920 4006 T HN 0.349 nan 8.240 nan 0.000 0.537 4007 V N 7.183 126.982 119.914 -0.191 0.000 2.488 4007 V HA 0.331 4.451 4.120 0.000 0.000 0.293 4007 V C -1.984 173.883 176.094 -0.378 0.000 1.027 4007 V CA -1.891 60.164 62.300 -0.408 0.000 0.862 4007 V CB 1.717 33.281 31.823 -0.431 0.000 1.008 4007 V HN 0.709 nan 8.190 nan 0.000 0.428 4008 P HA 0.137 nan 4.420 nan 0.000 0.280 4008 P C -0.689 176.557 177.300 -0.089 0.000 1.278 4008 P CA -0.309 62.698 63.100 -0.155 0.000 0.787 4008 P CB 0.833 32.515 31.700 -0.030 0.000 1.163 4009 N N -0.680 118.028 118.700 0.015 0.000 3.112 4009 N HA 0.331 5.071 4.740 0.000 0.000 0.270 4009 N C -1.234 174.310 175.510 0.058 0.000 1.385 4009 N CA -0.201 52.876 53.050 0.044 0.000 0.986 4009 N CB 0.062 38.573 38.487 0.040 0.000 1.261 4009 N HN 0.056 nan 8.380 nan 0.000 0.495 4010 V N 2.336 122.337 119.914 0.145 0.000 2.509 4010 V HA 0.388 4.508 4.120 0.000 0.000 0.289 4010 V C -2.142 173.993 176.094 0.068 0.000 1.026 4010 V CA -1.536 60.816 62.300 0.088 0.000 0.872 4010 V CB 2.367 34.241 31.823 0.086 0.000 1.017 4010 V HN 0.271 nan 8.190 nan 0.000 0.436 4011 P HA 0.083 nan 4.420 nan 0.000 0.270 4011 P C 0.156 177.419 177.300 -0.061 0.000 1.227 4011 P CA 0.320 63.410 63.100 -0.017 0.000 0.788 4011 P CB 0.572 32.255 31.700 -0.028 0.000 0.926 4012 Q N -1.785 117.965 119.800 -0.083 0.000 2.406 4012 Q HA -0.182 4.158 4.340 0.000 0.000 0.236 4012 Q C -0.208 175.699 176.000 -0.155 0.000 0.799 4012 Q CA 0.795 56.536 55.803 -0.104 0.000 1.286 4012 Q CB -1.536 27.155 28.738 -0.079 0.000 1.615 4012 Q HN 0.535 nan 8.270 nan 0.000 0.621 4013 I N 2.396 122.819 120.570 -0.244 0.000 2.354 4013 I HA 0.275 4.445 4.170 0.000 0.000 0.286 4013 I C -1.981 173.740 176.117 -0.661 0.000 1.007 4013 I CA -2.113 58.944 61.300 -0.406 0.000 1.167 4013 I CB 1.333 39.070 38.000 -0.439 0.000 1.320 4013 I HN -0.191 nan 8.210 nan 0.000 0.458 4014 P HA 0.080 nan 4.420 nan 0.000 0.271 4014 P C -1.406 175.665 177.300 -0.382 0.000 1.226 4014 P CA 0.236 63.142 63.100 -0.323 0.000 0.765 4014 P CB 0.282 31.883 31.700 -0.165 0.000 0.835 4015 Y N 2.281 122.561 120.300 -0.033 0.000 2.342 4015 Y HA 0.390 4.940 4.550 0.000 0.000 0.334 4015 Y C 1.125 176.999 175.900 -0.043 0.000 1.067 4015 Y CA -0.430 57.649 58.100 -0.036 0.000 1.128 4015 Y CB 2.058 40.498 38.460 -0.032 0.000 1.200 4015 Y HN 0.135 nan 8.280 nan 0.000 0.464 4016 K N 2.768 123.231 120.400 0.104 0.000 2.579 4016 K HA 0.743 5.063 4.320 0.000 0.000 0.250 4016 K C -1.031 175.520 176.600 -0.082 0.000 0.952 4016 K CA -0.632 55.647 56.287 -0.013 0.000 0.857 4016 K CB 1.899 34.382 32.500 -0.029 0.000 1.123 4016 K HN 0.707 nan 8.250 nan 0.000 0.433 4017 A N 3.655 126.415 122.820 -0.100 0.000 2.313 4017 A HA 0.829 5.149 4.320 0.000 0.000 0.323 4017 A C -0.944 176.531 177.584 -0.181 0.000 1.133 4017 A CA -0.771 51.204 52.037 -0.104 0.000 0.847 4017 A CB 0.850 19.825 19.000 -0.043 0.000 1.308 4017 A HN 0.652 nan 8.150 nan 0.000 0.475 4018 L N 0.684 121.824 121.223 -0.138 0.000 2.386 4018 L HA 0.462 4.802 4.340 0.000 0.000 0.271 4018 L C -1.043 175.783 176.870 -0.073 0.000 0.993 4018 L CA -0.977 53.785 54.840 -0.129 0.000 0.819 4018 L CB 2.194 44.180 42.059 -0.122 0.000 1.294 4018 L HN 0.421 nan 8.230 nan 0.000 0.414 4019 V N 2.135 122.016 119.914 -0.054 0.000 2.385 4019 V HA 0.165 4.285 4.120 0.000 0.000 0.269 4019 V C 0.287 176.415 176.094 0.056 0.000 1.043 4019 V CA -0.373 61.900 62.300 -0.044 0.000 0.906 4019 V CB 1.023 32.840 31.823 -0.010 0.000 0.995 4019 V HN 0.724 nan 8.190 nan 0.000 0.467 4020 E N 5.240 125.482 120.200 0.071 0.000 2.427 4020 E HA 0.267 4.617 4.350 0.000 0.000 0.259 4020 E C 0.076 176.729 176.600 0.089 0.000 1.267 4020 E CA -0.283 56.167 56.400 0.084 0.000 1.425 4020 E CB 0.536 30.279 29.700 0.071 0.000 1.482 4020 E HN 0.553 nan 8.360 nan 0.000 0.460 4021 R N 0.538 121.096 120.500 0.096 0.000 2.543 4021 R HA 0.513 4.853 4.340 0.000 0.000 0.268 4021 R C -0.162 176.169 176.300 0.051 0.000 1.067 4021 R CA -0.436 55.699 56.100 0.060 0.000 1.142 4021 R CB 1.183 31.480 30.300 -0.006 0.000 1.110 4021 R HN 0.158 nan 8.270 nan 0.000 0.549 4022 A N 0.903 123.743 122.820 0.034 0.000 2.260 4022 A HA 0.564 4.884 4.320 0.000 0.000 0.308 4022 A C 0.700 178.306 177.584 0.037 0.000 1.254 4022 A CA 0.467 52.521 52.037 0.029 0.000 0.874 4022 A CB 0.614 19.623 19.000 0.015 0.000 1.153 4022 A HN 0.863 nan 8.150 nan 0.000 0.527 4023 G N 1.710 110.519 108.800 0.015 0.000 4.013 4023 G HA2 -0.205 3.755 3.960 0.000 0.000 0.255 4023 G HA3 -0.205 3.755 3.960 0.000 0.000 0.255 4023 G C 0.136 175.003 174.900 -0.055 0.000 1.765 4023 G CA -0.019 45.051 45.100 -0.050 0.000 1.396 4023 G HN 0.809 nan 8.290 nan 0.000 0.605 4024 Y N 2.357 122.627 120.300 -0.050 0.000 2.607 4024 Y HA 0.403 4.953 4.550 0.000 0.000 0.348 4024 Y C 1.390 177.320 175.900 0.049 0.000 1.261 4024 Y CA 0.484 58.578 58.100 -0.011 0.000 1.480 4024 Y CB 0.348 38.762 38.460 -0.078 0.000 1.358 4024 Y HN 0.840 nan 8.280 nan 0.000 0.630 4025 A N 4.872 127.848 122.820 0.260 0.000 2.488 4025 A HA 0.210 4.530 4.320 0.000 0.000 0.249 4025 A C -2.198 175.538 177.584 0.253 0.000 1.083 4025 A CA -1.429 50.731 52.037 0.205 0.000 0.768 4025 A CB -0.742 18.362 19.000 0.173 0.000 1.017 4025 A HN 0.509 nan 8.150 nan 0.000 0.496 4026 P HA 0.100 nan 4.420 nan 0.000 0.264 4026 P C -0.271 177.135 177.300 0.178 0.000 1.229 4026 P CA 0.365 63.579 63.100 0.190 0.000 0.780 4026 P CB 0.266 32.059 31.700 0.155 0.000 0.808 4027 L N 3.693 125.019 121.223 0.172 0.000 2.472 4027 L HA 0.138 4.478 4.340 0.000 0.000 0.260 4027 L C 1.129 178.053 176.870 0.090 0.000 1.209 4027 L CA -0.155 54.739 54.840 0.090 0.000 0.817 4027 L CB 0.012 42.025 42.059 -0.076 0.000 1.106 4027 L HN 0.340 nan 8.230 nan 0.000 0.479 4028 N N 1.618 120.402 118.700 0.141 0.000 2.443 4028 N HA 0.533 5.273 4.740 0.000 0.000 0.295 4028 N C -1.026 174.600 175.510 0.194 0.000 1.076 4028 N CA -0.357 52.811 53.050 0.197 0.000 0.919 4028 N CB 1.453 40.130 38.487 0.316 0.000 1.176 4028 N HN 0.349 nan 8.380 nan 0.000 0.487 4029 L N 0.973 122.265 121.223 0.114 0.000 2.462 4029 L HA 0.394 4.734 4.340 0.000 0.000 0.255 4029 L C -0.124 176.753 176.870 0.012 0.000 1.076 4029 L CA -0.454 54.479 54.840 0.155 0.000 0.920 4029 L CB 0.988 43.152 42.059 0.175 0.000 1.214 4029 L HN 0.283 nan 8.230 nan 0.000 0.472 4030 E N 4.070 124.224 120.200 -0.076 0.000 2.174 4030 E HA 0.627 4.977 4.350 0.000 0.000 0.282 4030 E C -0.841 175.691 176.600 -0.115 0.000 0.992 4030 E CA -0.448 55.918 56.400 -0.056 0.000 0.803 4030 E CB 2.605 32.286 29.700 -0.033 0.000 1.090 4030 E HN 0.452 nan 8.360 nan 0.000 0.396 4031 I N 2.027 122.601 120.570 0.007 0.000 2.571 4031 I HA 0.240 4.410 4.170 0.000 0.000 0.289 4031 I C -0.498 175.713 176.117 0.156 0.000 1.115 4031 I CA -0.526 60.804 61.300 0.050 0.000 1.045 4031 I CB 2.395 40.436 38.000 0.069 0.000 1.238 4031 I HN 0.286 nan 8.210 nan 0.000 0.424 4032 T N 4.697 119.307 114.554 0.093 0.000 2.887 4032 T HA 0.483 4.833 4.350 0.000 0.000 0.288 4032 T C -0.391 174.353 174.700 0.075 0.000 1.021 4032 T CA -0.556 61.577 62.100 0.055 0.000 1.000 4032 T CB 2.502 71.356 68.868 -0.024 0.000 1.034 4032 T HN 0.168 nan 8.240 nan 0.000 0.467 4033 V N 4.469 124.429 119.914 0.078 0.000 2.364 4033 V HA 0.243 4.363 4.120 0.000 0.000 0.272 4033 V C 0.978 177.067 176.094 -0.009 0.000 1.036 4033 V CA -0.255 62.082 62.300 0.063 0.000 0.880 4033 V CB 0.755 32.646 31.823 0.112 0.000 0.991 4033 V HN 0.908 nan 8.190 nan 0.000 0.460 4034 M N 2.458 122.039 119.600 -0.032 0.000 2.142 4034 M HA 0.101 4.581 4.480 0.000 0.000 0.256 4034 M C 0.282 176.549 176.300 -0.055 0.000 1.098 4034 M CA 1.160 56.417 55.300 -0.072 0.000 1.151 4034 M CB 0.103 32.638 32.600 -0.109 0.000 1.299 4034 M HN 0.690 nan 8.290 nan 0.000 0.431 4035 S N -0.165 115.509 115.700 -0.043 0.000 2.626 4035 S HA 0.419 4.889 4.470 0.000 0.000 0.275 4035 S C -0.824 173.761 174.600 -0.025 0.000 1.175 4035 S CA -1.090 57.088 58.200 -0.037 0.000 0.982 4035 S CB 1.709 64.882 63.200 -0.044 0.000 1.093 4035 S HN 0.150 nan 8.310 nan 0.000 0.472 4036 S N 2.301 117.990 115.700 -0.017 0.000 2.584 4036 S HA 0.488 4.959 4.470 0.000 0.000 0.273 4036 S C -0.266 174.336 174.600 0.004 0.000 1.311 4036 S CA -0.756 57.443 58.200 -0.001 0.000 1.034 4036 S CB 0.546 63.748 63.200 0.004 0.000 0.939 4036 S HN 0.739 nan 8.310 nan 0.000 0.513 4037 E N 1.252 121.460 120.200 0.014 0.000 2.302 4037 E HA 0.319 4.669 4.350 0.000 0.000 0.263 4037 E C -1.658 174.969 176.600 0.045 0.000 0.897 4037 E CA -0.389 56.024 56.400 0.021 0.000 0.809 4037 E CB 1.885 31.578 29.700 -0.011 0.000 1.270 4037 E HN 0.279 nan 8.360 nan 0.000 0.410 4038 V N 4.832 124.803 119.914 0.094 0.000 2.313 4038 V HA 0.336 4.456 4.120 0.000 0.000 0.278 4038 V C -0.302 175.867 176.094 0.125 0.000 1.017 4038 V CA -0.539 61.832 62.300 0.119 0.000 0.823 4038 V CB 1.212 33.146 31.823 0.184 0.000 1.010 4038 V HN 0.571 nan 8.190 nan 0.000 0.443 4039 L N 8.728 129.991 121.223 0.066 0.000 2.319 4039 L HA 0.627 4.967 4.340 0.000 0.000 0.281 4039 L C -2.104 174.778 176.870 0.021 0.000 1.005 4039 L CA -1.692 53.165 54.840 0.029 0.000 0.828 4039 L CB 2.703 44.760 42.059 -0.003 0.000 1.227 4039 L HN 0.429 nan 8.230 nan 0.000 0.415 4040 P HA 0.114 nan 4.420 nan 0.000 0.276 4040 P C -0.785 176.505 177.300 -0.016 0.000 1.261 4040 P CA -0.515 62.586 63.100 0.001 0.000 0.800 4040 P CB 0.879 32.570 31.700 -0.014 0.000 1.066 4041 S N -0.791 114.914 115.700 0.008 0.000 2.670 4041 S HA 0.111 4.581 4.470 0.000 0.000 0.328 4041 S C 0.243 174.838 174.600 -0.007 0.000 1.179 4041 S CA -0.333 57.873 58.200 0.011 0.000 1.194 4041 S CB -1.538 61.682 63.200 0.034 0.000 1.359 4041 S HN 0.339 nan 8.310 nan 0.000 0.555 4042 T N 4.432 118.966 114.554 -0.033 0.000 2.779 4042 T HA 0.218 4.568 4.350 0.000 0.000 0.296 4042 T C 0.035 174.719 174.700 -0.027 0.000 0.938 4042 T CA -0.291 61.778 62.100 -0.052 0.000 1.119 4042 T CB -0.044 68.782 68.868 -0.071 0.000 0.891 4042 T HN 0.575 nan 8.240 nan 0.000 0.526 4043 N N 3.623 122.309 118.700 -0.022 0.000 2.682 4043 N HA 0.149 4.889 4.740 0.000 0.000 0.252 4043 N C -0.574 174.930 175.510 -0.010 0.000 1.081 4043 N CA -0.499 52.545 53.050 -0.011 0.000 0.844 4043 N CB 1.159 39.647 38.487 0.001 0.000 1.167 4043 N HN 0.581 nan 8.380 nan 0.000 0.523 4044 Q N 0.873 120.669 119.800 -0.007 0.000 2.274 4044 Q HA 0.063 4.403 4.340 0.000 0.000 0.280 4044 Q C 0.473 176.498 176.000 0.042 0.000 1.047 4044 Q CA 0.726 56.535 55.803 0.009 0.000 0.907 4044 Q CB 1.318 30.058 28.738 0.004 0.000 1.171 4044 Q HN 0.517 nan 8.270 nan 0.000 0.381 4045 E N 1.610 121.864 120.200 0.090 0.000 2.502 4045 E HA 0.125 4.475 4.350 0.000 0.000 0.206 4045 E C -0.419 176.373 176.600 0.319 0.000 0.821 4045 E CA 0.133 56.622 56.400 0.149 0.000 1.354 4045 E CB 0.932 30.694 29.700 0.103 0.000 1.336 4045 E HN 0.521 nan 8.360 nan 0.000 0.675 4046 Y N -0.052 120.313 120.300 0.109 0.000 2.615 4046 Y HA 0.573 5.123 4.550 0.000 0.000 0.341 4046 Y C -0.766 175.101 175.900 -0.054 0.000 1.089 4046 Y CA -1.200 56.903 58.100 0.004 0.000 1.049 4046 Y CB 2.294 40.681 38.460 -0.123 0.000 1.296 4046 Y HN -0.198 nan 8.280 nan 0.000 0.470 4047 I N 1.022 121.607 120.570 0.025 0.000 2.913 4047 I HA 0.450 4.620 4.170 0.000 0.000 0.302 4047 I C -1.046 174.991 176.117 -0.135 0.000 1.246 4047 I CA -0.623 60.599 61.300 -0.129 0.000 1.010 4047 I CB 2.909 40.728 38.000 -0.301 0.000 1.259 4047 I HN 0.631 nan 8.210 nan 0.000 0.434 4048 T N -0.185 114.281 114.554 -0.148 0.000 2.787 4048 T HA 0.821 5.171 4.350 0.000 0.000 0.297 4048 T C -0.758 173.762 174.700 -0.300 0.000 1.221 4048 T CA -0.649 61.372 62.100 -0.131 0.000 1.006 4048 T CB 2.168 71.016 68.868 -0.033 0.000 1.328 4048 T HN 0.796 nan 8.240 nan 0.000 0.509 4049 C N -0.632 118.246 119.300 -0.704 0.000 3.184 4049 C HA 0.371 4.831 4.460 0.000 0.000 0.319 4049 C C -0.894 173.491 174.990 -1.009 0.000 1.378 4049 C CA -1.062 57.476 59.018 -0.800 0.000 1.168 4049 C CB 0.656 28.196 27.740 -0.334 0.000 1.496 4049 C HN 1.190 nan 8.230 nan 0.000 0.416 4050 K N -0.016 120.012 120.400 -0.621 0.000 2.187 4050 K HA 0.593 4.913 4.320 0.000 0.000 0.247 4050 K C -1.117 175.002 176.600 -0.801 0.000 1.019 4050 K CA 0.640 56.613 56.287 -0.523 0.000 0.893 4050 K CB 0.263 32.649 32.500 -0.191 0.000 1.025 4050 K HN 0.448 nan 8.250 nan 0.000 0.500 4051 F N -1.356 118.658 119.950 0.107 0.000 2.754 4051 F HA 0.356 4.883 4.527 0.000 0.000 0.320 4051 F C -0.363 175.469 175.800 0.053 0.000 1.156 4051 F CA -1.085 56.961 58.000 0.077 0.000 0.950 4051 F CB 2.377 41.432 39.000 0.091 0.000 1.388 4051 F HN 0.216 nan 8.300 nan 0.000 0.485 4052 T N 0.182 114.897 114.554 0.267 0.000 3.011 4052 T HA 0.305 4.655 4.350 0.000 0.000 0.303 4052 T C -0.897 173.871 174.700 0.113 0.000 0.997 4052 T CA -0.749 61.438 62.100 0.145 0.000 1.007 4052 T CB 1.434 70.360 68.868 0.097 0.000 1.017 4052 T HN 0.496 nan 8.240 nan 0.000 0.443 4053 T N 2.648 117.257 114.554 0.092 0.000 2.853 4053 T HA 0.220 4.570 4.350 0.000 0.000 0.298 4053 T C 0.593 175.321 174.700 0.046 0.000 0.978 4053 T CA -0.273 61.867 62.100 0.066 0.000 1.152 4053 T CB 0.290 69.201 68.868 0.072 0.000 0.914 4053 T HN 0.374 nan 8.240 nan 0.000 0.539 4054 V N 4.995 124.925 119.914 0.026 0.000 2.180 4054 V HA 0.159 4.279 4.120 0.000 0.000 0.265 4054 V C 0.254 176.324 176.094 -0.039 0.000 1.214 4054 V CA -0.683 61.619 62.300 0.003 0.000 1.130 4054 V CB 0.244 32.071 31.823 0.006 0.000 1.266 4054 V HN 0.729 nan 8.190 nan 0.000 0.473 4055 V N 6.524 126.432 119.914 -0.010 0.000 2.427 4055 V HA 0.252 4.372 4.120 0.000 0.000 0.268 4055 V C -0.790 175.284 176.094 -0.033 0.000 1.046 4055 V CA -0.922 61.371 62.300 -0.012 0.000 0.970 4055 V CB 0.842 32.704 31.823 0.065 0.000 1.001 4055 V HN 0.643 nan 8.190 nan 0.000 0.476 4056 P HA 0.282 nan 4.420 nan 0.000 0.289 4056 P C -0.432 176.855 177.300 -0.022 0.000 1.299 4056 P CA -0.481 62.586 63.100 -0.055 0.000 0.766 4056 P CB 0.666 32.311 31.700 -0.093 0.000 1.226 4057 S N -0.142 115.550 115.700 -0.013 0.000 2.499 4057 S HA 0.421 4.891 4.470 0.000 0.000 0.279 4057 S C -1.953 172.651 174.600 0.006 0.000 1.219 4057 S CA -1.151 57.048 58.200 -0.002 0.000 1.062 4057 S CB -0.008 63.190 63.200 -0.003 0.000 0.978 4057 S HN 0.349 nan 8.310 nan 0.000 0.489 4058 P HA 0.197 nan 4.420 nan 0.000 0.269 4058 P C -0.875 176.442 177.300 0.028 0.000 1.209 4058 P CA -0.423 62.699 63.100 0.037 0.000 0.776 4058 P CB 0.516 32.256 31.700 0.067 0.000 0.876 4059 K N 2.719 123.138 120.400 0.033 0.000 3.129 4059 K HA 0.316 4.636 4.320 0.000 0.000 0.224 4059 K C 0.377 176.998 176.600 0.035 0.000 1.249 4059 K CA -0.448 55.855 56.287 0.026 0.000 1.177 4059 K CB -0.219 32.295 32.500 0.024 0.000 1.393 4059 K HN 0.451 nan 8.250 nan 0.000 0.459 4060 I N 1.690 122.285 120.570 0.040 0.000 2.845 4060 I HA -0.158 4.012 4.170 0.000 0.000 0.296 4060 I C 0.800 176.937 176.117 0.033 0.000 1.216 4060 I CA 0.888 62.221 61.300 0.054 0.000 1.438 4060 I CB 0.153 38.176 38.000 0.039 0.000 1.342 4060 I HN 0.297 nan 8.210 nan 0.000 0.577 4061 K N 4.073 124.502 120.400 0.049 0.000 1.754 4061 K HA 0.614 4.934 4.320 0.000 0.000 0.264 4061 K C -0.452 176.183 176.600 0.058 0.000 0.932 4061 K CA -0.681 55.633 56.287 0.045 0.000 0.833 4061 K CB 0.818 33.343 32.500 0.042 0.000 2.355 4061 K HN 0.582 nan 8.250 nan 0.000 0.873 4062 C N -0.392 118.947 119.300 0.065 0.000 3.389 4062 C HA 0.211 4.671 4.460 0.000 0.000 0.133 4062 C C 1.733 176.762 174.990 0.066 0.000 2.714 4062 C CA -0.530 58.537 59.018 0.081 0.000 1.946 4062 C CB 0.188 27.993 27.740 0.109 0.000 3.241 4062 C HN 0.838 nan 8.230 nan 0.000 0.403 4063 c N 2.287 120.925 118.600 0.064 0.000 2.511 4063 c HA 0.331 4.901 4.570 0.000 0.000 0.300 4063 c C 1.271 175.383 174.090 0.036 0.000 1.393 4063 c CA -0.214 56.143 56.329 0.047 0.000 1.637 4063 c CB -2.387 40.151 42.510 0.047 0.000 1.637 4063 c HN 0.822 nan 8.230 nan 0.000 0.595 4064 G N 0.963 109.785 108.800 0.037 0.000 2.448 4064 G HA2 0.459 4.419 3.960 0.000 0.000 0.285 4064 G HA3 0.459 4.419 3.960 0.000 0.000 0.285 4064 G C 0.042 174.957 174.900 0.025 0.000 1.176 4064 G CA -0.049 45.068 45.100 0.028 0.000 0.852 4064 G HN 0.517 nan 8.290 nan 0.000 0.530 4065 S N 0.184 115.896 115.700 0.019 0.000 2.601 4065 S HA 0.715 5.185 4.470 0.000 0.000 0.271 4065 S C -0.296 174.312 174.600 0.013 0.000 1.305 4065 S CA -0.574 57.635 58.200 0.015 0.000 1.022 4065 S CB 1.199 64.406 63.200 0.011 0.000 0.940 4065 S HN 0.501 nan 8.310 nan 0.000 0.525 4066 L N 0.844 122.072 121.223 0.008 0.000 2.505 4066 L HA 0.562 4.902 4.340 0.000 0.000 0.259 4066 L C -0.845 176.020 176.870 -0.008 0.000 0.952 4066 L CA -0.355 54.486 54.840 0.003 0.000 0.840 4066 L CB 2.433 44.495 42.059 0.005 0.000 1.358 4066 L HN 0.792 nan 8.230 nan 0.000 0.409 4067 E N 1.638 121.833 120.200 -0.008 0.000 2.294 4067 E HA 0.283 4.633 4.350 0.000 0.000 0.272 4067 E C -1.428 175.166 176.600 -0.009 0.000 0.896 4067 E CA -0.602 55.789 56.400 -0.015 0.000 0.802 4067 E CB 2.100 31.793 29.700 -0.012 0.000 1.267 4067 E HN 0.491 nan 8.360 nan 0.000 0.406 4068 C N 2.492 121.784 119.300 -0.013 0.000 2.652 4068 C HA 0.149 4.609 4.460 0.000 0.000 0.412 4068 C C 0.374 175.368 174.990 0.007 0.000 1.294 4068 C CA -0.337 58.687 59.018 0.010 0.000 2.127 4068 C CB -0.164 27.586 27.740 0.017 0.000 2.691 4068 C HN 0.630 nan 8.230 nan 0.000 0.615 4069 Q N 2.687 122.500 119.800 0.023 0.000 2.331 4069 Q HA 0.450 4.790 4.340 0.000 0.000 0.267 4069 Q C -2.122 173.860 176.000 -0.031 0.000 1.006 4069 Q CA -1.067 54.730 55.803 -0.011 0.000 0.818 4069 Q CB 1.608 30.343 28.738 -0.005 0.000 1.276 4069 Q HN 0.631 nan 8.270 nan 0.000 0.450 4070 P HA 0.407 nan 4.420 nan 0.000 0.276 4070 P C -1.054 176.029 177.300 -0.361 0.000 1.244 4070 P CA -0.085 62.744 63.100 -0.452 0.000 0.801 4070 P CB 1.519 32.886 31.700 -0.556 0.000 1.006 4071 A N 0.813 123.343 122.820 -0.482 0.000 3.389 4071 A HA 0.756 5.076 4.320 0.000 0.000 0.179 4071 A C -0.766 176.714 177.584 -0.173 0.000 0.848 4071 A CA 0.171 52.095 52.037 -0.189 0.000 1.090 4071 A CB -0.054 18.922 19.000 -0.040 0.000 1.808 4071 A HN 0.589 nan 8.150 nan 0.000 0.715 4072 A N 0.344 123.061 122.820 -0.172 0.000 2.943 4072 A HA 0.683 5.003 4.320 0.000 0.000 0.327 4072 A C -0.751 176.641 177.584 -0.319 0.000 1.141 4072 A CA -0.380 51.570 52.037 -0.146 0.000 0.773 4072 A CB -0.085 18.824 19.000 -0.151 0.000 1.143 4072 A HN 0.646 nan 8.150 nan 0.000 0.463 4073 H N 0.239 119.362 119.070 0.089 0.000 3.220 4073 H HA 0.775 5.331 4.556 0.000 0.000 0.299 4073 H C -0.053 175.103 175.328 -0.287 0.000 1.604 4073 H CA -0.239 55.643 56.048 -0.276 0.000 1.260 4073 H CB 1.814 31.073 29.762 -0.838 0.000 1.846 4073 H HN 0.634 nan 8.280 nan 0.000 0.632 4074 A N 1.018 123.707 122.820 -0.219 0.000 2.276 4074 A HA 0.511 4.831 4.320 0.000 0.000 0.316 4074 A C -0.869 176.554 177.584 -0.267 0.000 1.229 4074 A CA -0.283 51.641 52.037 -0.189 0.000 0.851 4074 A CB -0.179 18.727 19.000 -0.157 0.000 1.165 4074 A HN 0.701 nan 8.150 nan 0.000 0.513 4075 D N -0.742 119.563 120.400 -0.157 0.000 10.695 4075 D HA -0.190 4.450 4.640 0.000 0.000 0.330 4075 D C -1.222 174.993 176.300 -0.142 0.000 3.085 4075 D CA 1.667 55.613 54.000 -0.090 0.000 2.708 4075 D CB -0.695 40.065 40.800 -0.067 0.000 1.181 4075 D HN 0.615 nan 8.370 nan 0.000 0.923 4076 Y N 0.347 120.671 120.300 0.040 0.000 2.379 4076 Y HA 0.377 4.927 4.550 0.000 0.000 0.342 4076 Y C -0.289 175.641 175.900 0.051 0.000 1.126 4076 Y CA -0.388 57.758 58.100 0.077 0.000 1.310 4076 Y CB 1.932 40.403 38.460 0.018 0.000 1.115 4076 Y HN 0.193 nan 8.280 nan 0.000 0.505 4077 T N 2.931 117.614 114.554 0.215 0.000 3.089 4077 T HA 0.344 4.694 4.350 0.000 0.000 0.340 4077 T C -1.107 173.619 174.700 0.043 0.000 1.008 4077 T CA -0.303 61.851 62.100 0.090 0.000 1.096 4077 T CB -0.036 68.838 68.868 0.011 0.000 1.024 4077 T HN 0.457 nan 8.240 nan 0.000 0.477 4078 C N 3.771 123.105 119.300 0.056 0.000 2.379 4078 C HA 0.703 5.163 4.460 0.000 0.000 0.323 4078 C C -0.027 174.904 174.990 -0.098 0.000 1.262 4078 C CA -1.166 57.843 59.018 -0.014 0.000 1.581 4078 C CB 0.642 28.414 27.740 0.053 0.000 2.221 4078 C HN 0.736 nan 8.230 nan 0.000 0.497 4079 K N 2.099 122.348 120.400 -0.251 0.000 2.507 4079 K HA 0.511 4.831 4.320 0.000 0.000 0.251 4079 K C -1.270 174.882 176.600 -0.746 0.000 0.943 4079 K CA -0.527 55.528 56.287 -0.387 0.000 0.794 4079 K CB 2.121 34.449 32.500 -0.286 0.000 1.188 4079 K HN 0.432 nan 8.250 nan 0.000 0.428 4080 V N 4.498 124.158 119.914 -0.423 0.000 2.439 4080 V HA 0.189 4.309 4.120 0.000 0.000 0.271 4080 V C -0.286 175.646 176.094 -0.271 0.000 1.040 4080 V CA -0.075 62.022 62.300 -0.338 0.000 1.002 4080 V CB -0.641 31.104 31.823 -0.130 0.000 1.000 4080 V HN 0.535 nan 8.190 nan 0.000 0.477 4081 F N 2.978 122.941 119.950 0.021 0.000 2.408 4081 F HA 0.689 5.216 4.527 0.000 0.000 0.344 4081 F C 0.942 176.737 175.800 -0.008 0.000 1.112 4081 F CA -0.489 57.513 58.000 0.003 0.000 1.096 4081 F CB 1.613 40.610 39.000 -0.006 0.000 1.129 4081 F HN 0.558 nan 8.300 nan 0.000 0.486 4082 G N 0.278 109.184 108.800 0.176 0.000 2.495 4082 G HA2 0.501 4.461 3.960 0.000 0.000 0.318 4082 G HA3 0.501 4.461 3.960 0.000 0.000 0.318 4082 G C 0.365 175.288 174.900 0.038 0.000 1.257 4082 G CA -0.383 44.767 45.100 0.083 0.000 0.962 4082 G HN 1.044 nan 8.290 nan 0.000 0.483 4083 G N -0.462 108.341 108.800 0.006 0.000 2.179 4083 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 4083 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 4083 G C 0.318 175.173 174.900 -0.075 0.000 0.990 4083 G CA 0.169 45.249 45.100 -0.033 0.000 0.646 4083 G HN 1.282 nan 8.290 nan 0.000 0.517 4084 V N 0.806 120.660 119.914 -0.099 0.000 2.732 4084 V HA 0.532 4.652 4.120 0.000 0.000 0.297 4084 V C 1.034 177.024 176.094 -0.172 0.000 1.060 4084 V CA 0.192 62.333 62.300 -0.265 0.000 1.038 4084 V CB 0.245 31.804 31.823 -0.439 0.000 1.003 4084 V HN 0.658 nan 8.190 nan 0.000 0.481 4085 Y N 2.819 123.105 120.300 -0.024 0.000 2.994 4085 Y HA -0.140 4.410 4.550 0.000 0.000 0.168 4085 Y C -1.387 174.463 175.900 -0.083 0.000 1.648 4085 Y CA -0.023 58.059 58.100 -0.030 0.000 0.924 4085 Y CB -1.293 37.151 38.460 -0.026 0.000 1.415 4085 Y HN 0.622 nan 8.280 nan 0.000 0.391 4086 P HA -0.037 nan 4.420 nan 0.000 0.233 4086 P C 0.065 176.973 177.300 -0.653 0.000 1.167 4086 P CA 1.432 64.332 63.100 -0.333 0.000 0.770 4086 P CB 0.294 31.789 31.700 -0.341 0.000 0.837 4087 F N -2.993 117.025 119.950 0.114 0.000 2.789 4087 F HA 0.332 4.859 4.527 0.000 0.000 0.319 4087 F C 1.932 177.757 175.800 0.043 0.000 1.168 4087 F CA -1.056 57.008 58.000 0.107 0.000 0.934 4087 F CB 0.589 39.705 39.000 0.192 0.000 1.375 4087 F HN -0.447 nan 8.300 nan 0.000 0.480 4088 M N -0.375 119.366 119.600 0.235 0.000 2.374 4088 M HA -0.114 4.366 4.480 0.000 0.000 0.264 4088 M C 0.606 176.812 176.300 -0.157 0.000 1.067 4088 M CA 1.908 57.130 55.300 -0.131 0.000 1.103 4088 M CB -0.093 32.311 32.600 -0.326 0.000 1.402 4088 M HN 0.558 nan 8.290 nan 0.000 0.444 4089 W N -0.492 120.836 121.300 0.047 0.000 3.290 4089 W HA 0.262 4.922 4.660 0.000 0.000 0.287 4089 W C 2.088 178.649 176.519 0.070 0.000 1.288 4089 W CA 0.228 57.591 57.345 0.031 0.000 1.725 4089 W CB -0.785 28.683 29.460 0.013 0.000 1.103 4089 W HN 0.151 nan 8.180 nan 0.000 0.670 4090 G N -0.048 108.919 108.800 0.279 0.000 2.395 4090 G HA2 0.286 4.246 3.960 0.000 0.000 0.214 4090 G HA3 0.286 4.246 3.960 0.000 0.000 0.214 4090 G C 1.433 176.451 174.900 0.196 0.000 1.177 4090 G CA 1.311 46.570 45.100 0.264 0.000 0.794 4090 G HN 0.361 nan 8.290 nan 0.000 0.532 4091 G N -1.085 107.719 108.800 0.006 0.000 4.018 4091 G HA2 0.221 4.181 3.960 0.000 0.000 0.195 4091 G HA3 0.221 4.181 3.960 0.000 0.000 0.195 4091 G C 1.208 175.864 174.900 -0.407 0.000 1.019 4091 G CA 0.614 45.612 45.100 -0.171 0.000 0.871 4091 G HN 0.925 nan 8.290 nan 0.000 0.339 4092 A N 0.381 122.808 122.820 -0.655 0.000 2.251 4092 A HA 0.514 4.834 4.320 0.000 0.000 0.209 4092 A C 1.174 178.559 177.584 -0.331 0.000 1.187 4092 A CA 1.472 53.178 52.037 -0.553 0.000 0.823 4092 A CB -0.469 18.103 19.000 -0.714 0.000 0.846 4092 A HN 0.789 nan 8.150 nan 0.000 0.486 4093 Q N -1.111 118.506 119.800 -0.304 0.000 2.460 4093 Q HA -0.186 4.154 4.340 0.000 0.000 0.311 4093 Q C -0.535 175.197 176.000 -0.446 0.000 1.396 4093 Q CA 0.384 55.977 55.803 -0.350 0.000 0.838 4093 Q CB -2.630 25.925 28.738 -0.304 0.000 1.140 4093 Q HN 0.699 nan 8.270 nan 0.000 0.415 4094 C N -0.532 118.572 119.300 -0.326 0.000 2.459 4094 C HA 0.409 4.869 4.460 0.000 0.000 0.374 4094 C C 1.351 176.138 174.990 -0.339 0.000 1.241 4094 C CA -0.471 58.399 59.018 -0.246 0.000 2.352 4094 C CB 0.095 27.801 27.740 -0.057 0.000 2.490 4094 C HN 0.546 nan 8.230 nan 0.000 0.583 4095 F N -0.434 119.549 119.950 0.055 0.000 2.704 4095 F HA 0.179 4.706 4.527 0.000 0.000 0.304 4095 F C 1.312 177.158 175.800 0.076 0.000 1.094 4095 F CA -0.181 57.868 58.000 0.082 0.000 1.275 4095 F CB -0.145 38.888 39.000 0.055 0.000 1.073 4095 F HN 0.466 nan 8.300 nan 0.000 0.586 4096 c N 1.121 119.824 118.600 0.172 0.000 2.539 4096 c HA 0.124 4.694 4.570 0.000 0.000 0.392 4096 c C 1.632 175.711 174.090 -0.017 0.000 1.269 4096 c CA -0.662 55.720 56.329 0.088 0.000 2.250 4096 c CB 0.826 43.375 42.510 0.065 0.000 2.584 4096 c HN 0.350 nan 8.230 nan 0.000 0.589 4097 D N 0.741 121.123 120.400 -0.030 0.000 2.091 4097 D HA -0.049 4.591 4.640 0.000 0.000 0.199 4097 D C 1.612 177.790 176.300 -0.203 0.000 0.980 4097 D CA 1.722 55.633 54.000 -0.148 0.000 0.831 4097 D CB 0.085 40.870 40.800 -0.025 0.000 0.987 4097 D HN 0.719 nan 8.370 nan 0.000 0.460 4098 S N -1.486 114.159 115.700 -0.092 0.000 3.067 4098 S HA 0.220 4.690 4.470 0.000 0.000 0.253 4098 S C -0.102 174.481 174.600 -0.028 0.000 0.942 4098 S CA -0.606 57.549 58.200 -0.074 0.000 1.197 4098 S CB 0.127 63.291 63.200 -0.060 0.000 1.143 4098 S HN 0.030 nan 8.310 nan 0.000 0.638 4099 E N 2.499 122.693 120.200 -0.010 0.000 2.731 4099 E HA 0.369 4.719 4.350 0.000 0.000 0.220 4099 E C -1.007 175.609 176.600 0.027 0.000 1.087 4099 E CA -0.330 56.077 56.400 0.012 0.000 1.020 4099 E CB 0.316 30.027 29.700 0.018 0.000 1.339 4099 E HN 0.397 nan 8.360 nan 0.000 0.444 4100 N N 1.213 119.932 118.700 0.032 0.000 2.235 4100 N HA 0.326 5.066 4.740 0.000 0.000 0.293 4100 N C -0.941 174.610 175.510 0.069 0.000 1.083 4100 N CA -0.410 52.675 53.050 0.059 0.000 0.801 4100 N CB 2.274 40.810 38.487 0.081 0.000 1.559 4100 N HN 0.265 nan 8.380 nan 0.000 0.472 4101 S N 0.591 116.338 115.700 0.077 0.000 2.627 4101 S HA 0.612 5.082 4.470 0.000 0.000 0.283 4101 S C -1.079 173.575 174.600 0.091 0.000 1.127 4101 S CA -0.749 57.497 58.200 0.077 0.000 0.863 4101 S CB 2.721 65.947 63.200 0.042 0.000 1.121 4101 S HN 0.524 nan 8.310 nan 0.000 0.479 4102 Q N 0.223 120.072 119.800 0.082 0.000 2.456 4102 Q HA 0.486 4.826 4.340 0.000 0.000 0.283 4102 Q C 0.220 176.219 176.000 -0.002 0.000 1.084 4102 Q CA -0.947 54.906 55.803 0.083 0.000 0.801 4102 Q CB 2.223 31.063 28.738 0.171 0.000 1.434 4102 Q HN 0.700 nan 8.270 nan 0.000 0.419 4103 M N -0.222 119.381 119.600 0.006 0.000 2.276 4103 M HA 0.065 4.545 4.480 0.000 0.000 0.262 4103 M C 0.009 176.271 176.300 -0.063 0.000 1.098 4103 M CA 0.623 55.904 55.300 -0.032 0.000 1.167 4103 M CB 0.227 32.828 32.600 0.002 0.000 1.337 4103 M HN 0.709 nan 8.290 nan 0.000 0.446 4104 S N 2.408 118.119 115.700 0.018 0.000 3.391 4104 S HA -0.101 4.369 4.470 0.000 0.000 0.458 4104 S C -0.541 174.083 174.600 0.041 0.000 0.812 4104 S CA 0.355 58.614 58.200 0.098 0.000 1.366 4104 S CB -0.918 62.404 63.200 0.204 0.000 0.943 4104 S HN 0.449 nan 8.310 nan 0.000 0.680 4105 E N 0.815 121.008 120.200 -0.011 0.000 2.212 4105 E HA 0.781 5.131 4.350 0.000 0.000 0.270 4105 E C -0.073 176.378 176.600 -0.249 0.000 0.956 4105 E CA -0.732 55.567 56.400 -0.169 0.000 0.825 4105 E CB 1.763 31.312 29.700 -0.252 0.000 1.167 4105 E HN 0.620 nan 8.360 nan 0.000 0.400 4106 A N 2.448 124.990 122.820 -0.463 0.000 2.500 4106 A HA 0.481 4.801 4.320 0.000 0.000 0.288 4106 A C -1.777 175.611 177.584 -0.326 0.000 1.045 4106 A CA -0.585 51.241 52.037 -0.352 0.000 0.830 4106 A CB 0.192 19.112 19.000 -0.134 0.000 1.337 4106 A HN 0.619 nan 8.150 nan 0.000 0.400 4107 Y N 0.300 120.521 120.300 -0.131 0.000 2.686 4107 Y HA 0.784 5.334 4.550 0.000 0.000 0.330 4107 Y C 0.068 175.886 175.900 -0.136 0.000 1.082 4107 Y CA -1.651 56.331 58.100 -0.196 0.000 1.158 4107 Y CB 2.270 40.552 38.460 -0.297 0.000 1.333 4107 Y HN 0.356 nan 8.280 nan 0.000 0.519 4108 V N 1.141 121.075 119.914 0.032 0.000 2.488 4108 V HA 0.252 4.372 4.120 0.000 0.000 0.293 4108 V C -0.790 175.268 176.094 -0.060 0.000 1.027 4108 V CA -0.959 61.326 62.300 -0.024 0.000 0.862 4108 V CB 1.311 33.084 31.823 -0.084 0.000 1.008 4108 V HN 0.722 nan 8.190 nan 0.000 0.428 4109 E N 3.324 123.527 120.200 0.005 0.000 2.232 4109 E HA 0.605 4.955 4.350 0.000 0.000 0.265 4109 E C -0.753 175.920 176.600 0.122 0.000 1.001 4109 E CA -1.007 55.407 56.400 0.024 0.000 0.870 4109 E CB 2.079 31.797 29.700 0.030 0.000 1.175 4109 E HN 0.494 nan 8.360 nan 0.000 0.407 4110 L N 2.164 123.480 121.223 0.156 0.000 2.499 4110 L HA 0.002 4.342 4.340 0.000 0.000 0.273 4110 L C 0.836 177.819 176.870 0.188 0.000 1.195 4110 L CA -0.152 54.855 54.840 0.279 0.000 0.882 4110 L CB -0.019 42.169 42.059 0.215 0.000 1.133 4110 L HN 0.575 nan 8.230 nan 0.000 0.483 4111 S N 2.409 118.220 115.700 0.185 0.000 2.587 4111 S HA 0.185 4.655 4.470 0.000 0.000 0.260 4111 S C 1.099 175.719 174.600 0.034 0.000 1.353 4111 S CA -0.169 58.081 58.200 0.083 0.000 0.995 4111 S CB 1.165 64.385 63.200 0.034 0.000 0.912 4111 S HN 0.690 nan 8.310 nan 0.000 0.568 4112 A N 0.161 122.990 122.820 0.015 0.000 2.016 4112 A HA 0.064 4.384 4.320 0.000 0.000 0.217 4112 A C 1.469 179.035 177.584 -0.030 0.000 1.162 4112 A CA 0.861 52.898 52.037 0.000 0.000 0.662 4112 A CB -0.554 18.449 19.000 0.005 0.000 0.812 4112 A HN 0.815 nan 8.150 nan 0.000 0.450 4113 D N -1.114 119.257 120.400 -0.048 0.000 2.340 4113 D HA 0.041 4.681 4.640 0.000 0.000 0.220 4113 D C 1.247 177.455 176.300 -0.154 0.000 1.039 4113 D CA 0.197 54.150 54.000 -0.079 0.000 0.866 4113 D CB -0.162 40.600 40.800 -0.063 0.000 0.913 4113 D HN 0.382 nan 8.370 nan 0.000 0.523 4114 C N 0.532 119.721 119.300 -0.184 0.000 2.495 4114 C HA 0.133 4.593 4.460 0.000 0.000 0.275 4114 C C 2.735 177.411 174.990 -0.524 0.000 1.392 4114 C CA 0.430 59.216 59.018 -0.387 0.000 1.766 4114 C CB -0.678 26.923 27.740 -0.233 0.000 1.933 4114 C HN 0.380 nan 8.230 nan 0.000 0.519 4115 A N 0.300 122.994 122.820 -0.210 0.000 1.940 4115 A HA -0.147 4.173 4.320 0.000 0.000 0.219 4115 A C 2.200 179.719 177.584 -0.109 0.000 1.176 4115 A CA 2.520 54.497 52.037 -0.100 0.000 0.631 4115 A CB -0.464 18.518 19.000 -0.030 0.000 0.814 4115 A HN 0.570 nan 8.150 nan 0.000 0.446 4116 S N -0.394 115.221 115.700 -0.142 0.000 2.289 4116 S HA 0.043 4.513 4.470 0.000 0.000 0.193 4116 S C 0.273 174.801 174.600 -0.121 0.000 1.002 4116 S CA -0.115 58.031 58.200 -0.091 0.000 0.951 4116 S CB -0.363 62.801 63.200 -0.061 0.000 0.920 4116 S HN 0.563 nan 8.310 nan 0.000 0.502 4117 D N 1.771 122.084 120.400 -0.146 0.000 2.458 4117 D HA 0.297 4.937 4.640 0.000 0.000 0.243 4117 D C -0.056 176.113 176.300 -0.218 0.000 1.146 4117 D CA 0.875 54.804 54.000 -0.119 0.000 0.877 4117 D CB 0.362 41.112 40.800 -0.084 0.000 1.176 4117 D HN 0.289 nan 8.370 nan 0.000 0.461 4118 H N -0.309 118.708 119.070 -0.088 0.000 3.110 4118 H HA 0.706 5.262 4.556 0.000 0.000 0.277 4118 H C -1.247 173.964 175.328 -0.196 0.000 1.571 4118 H CA -0.801 55.163 56.048 -0.140 0.000 1.206 4118 H CB 1.638 31.337 29.762 -0.105 0.000 1.852 4118 H HN 0.365 nan 8.280 nan 0.000 0.629 4119 A N 1.284 124.067 122.820 -0.061 0.000 2.429 4119 A HA 0.437 4.757 4.320 0.000 0.000 0.289 4119 A C -1.313 176.153 177.584 -0.197 0.000 1.043 4119 A CA -0.641 51.244 52.037 -0.254 0.000 0.722 4119 A CB 1.238 20.044 19.000 -0.322 0.000 1.243 4119 A HN 0.511 nan 8.150 nan 0.000 0.415 4120 Q N 1.629 121.320 119.800 -0.183 0.000 2.368 4120 Q HA 0.566 4.906 4.340 0.000 0.000 0.256 4120 Q C 0.037 175.936 176.000 -0.168 0.000 0.980 4120 Q CA -0.451 55.266 55.803 -0.143 0.000 0.887 4120 Q CB 1.989 30.663 28.738 -0.106 0.000 1.221 4120 Q HN 0.888 nan 8.270 nan 0.000 0.458 4121 A N 4.498 127.229 122.820 -0.148 0.000 2.409 4121 A HA 0.586 4.906 4.320 0.000 0.000 0.267 4121 A C -0.329 177.208 177.584 -0.079 0.000 1.127 4121 A CA -0.008 51.904 52.037 -0.208 0.000 0.795 4121 A CB 0.146 19.078 19.000 -0.113 0.000 1.061 4121 A HN 0.768 nan 8.150 nan 0.000 0.502 4122 I N 1.049 121.551 120.570 -0.113 0.000 3.095 4122 I HA 0.367 4.537 4.170 0.000 0.000 0.310 4122 I C -0.312 175.763 176.117 -0.071 0.000 1.196 4122 I CA -0.732 60.527 61.300 -0.068 0.000 0.985 4122 I CB 2.661 40.597 38.000 -0.106 0.000 1.250 4122 I HN 0.527 nan 8.210 nan 0.000 0.446 4123 K N 2.968 123.331 120.400 -0.062 0.000 2.484 4123 K HA 0.436 4.756 4.320 0.000 0.000 0.226 4123 K C -1.066 175.361 176.600 -0.288 0.000 1.031 4123 K CA -0.491 55.726 56.287 -0.116 0.000 1.026 4123 K CB 1.600 34.113 32.500 0.022 0.000 1.412 4123 K HN 0.266 nan 8.250 nan 0.000 0.492 4124 V N 4.537 124.258 119.914 -0.322 0.000 2.599 4124 V HA -0.025 4.095 4.120 0.000 0.000 0.300 4124 V C 0.571 176.332 176.094 -0.554 0.000 1.034 4124 V CA 0.621 62.733 62.300 -0.313 0.000 1.115 4124 V CB 0.026 31.730 31.823 -0.198 0.000 0.934 4124 V HN 0.698 nan 8.190 nan 0.000 0.485 4125 H N 1.211 120.263 119.070 -0.029 0.000 3.742 4125 H HA 0.271 4.827 4.556 0.000 0.000 0.342 4125 H C 0.299 175.609 175.328 -0.029 0.000 1.682 4125 H CA -0.600 55.429 56.048 -0.031 0.000 1.177 4125 H CB 0.497 30.248 29.762 -0.020 0.000 1.602 4125 H HN 0.450 nan 8.280 nan 0.000 0.699 4126 T N 1.912 116.550 114.554 0.140 0.000 2.417 4126 T HA 0.031 4.381 4.350 0.000 0.000 0.202 4126 T C 0.428 175.148 174.700 0.033 0.000 1.204 4126 T CA 0.503 62.632 62.100 0.048 0.000 3.616 4126 T CB -1.384 67.498 68.868 0.023 0.000 0.734 4126 T HN 0.562 nan 8.240 nan 0.000 0.256 4127 A N 2.981 125.814 122.820 0.021 0.000 2.488 4127 A HA 0.609 4.929 4.320 0.000 0.000 0.249 4127 A C 0.804 178.400 177.584 0.021 0.000 1.083 4127 A CA -0.241 51.812 52.037 0.028 0.000 0.768 4127 A CB 0.226 19.248 19.000 0.037 0.000 1.017 4127 A HN 1.002 nan 8.150 nan 0.000 0.496 4128 A N 2.879 125.720 122.820 0.035 0.000 2.269 4128 A HA 0.850 5.170 4.320 0.000 0.000 0.319 4128 A C -0.030 177.582 177.584 0.048 0.000 1.110 4128 A CA -0.517 51.546 52.037 0.044 0.000 0.847 4128 A CB 0.639 19.675 19.000 0.060 0.000 1.161 4128 A HN 0.860 nan 8.150 nan 0.000 0.497 4129 M N 0.408 120.041 119.600 0.055 0.000 2.446 4129 M HA 0.446 4.926 4.480 0.000 0.000 0.294 4129 M C -1.311 175.010 176.300 0.035 0.000 1.158 4129 M CA -0.205 55.124 55.300 0.049 0.000 0.899 4129 M CB 2.707 35.337 32.600 0.050 0.000 1.687 4129 M HN 0.628 nan 8.290 nan 0.000 0.455 4130 K N 2.207 122.603 120.400 -0.005 0.000 2.656 4130 K HA 0.588 4.908 4.320 0.000 0.000 0.253 4130 K C -1.751 174.823 176.600 -0.044 0.000 1.002 4130 K CA -0.619 55.624 56.287 -0.073 0.000 0.880 4130 K CB 2.700 35.064 32.500 -0.228 0.000 1.232 4130 K HN 0.411 nan 8.250 nan 0.000 0.456 4131 V N 1.443 121.349 119.914 -0.015 0.000 2.407 4131 V HA 0.386 4.506 4.120 0.000 0.000 0.291 4131 V C 0.472 176.567 176.094 0.002 0.000 1.018 4131 V CA -0.913 61.386 62.300 -0.001 0.000 0.842 4131 V CB 1.772 33.609 31.823 0.024 0.000 0.996 4131 V HN 0.909 nan 8.190 nan 0.000 0.426 4132 G N 5.811 114.606 108.800 -0.008 0.000 2.605 4132 G HA2 0.427 4.387 3.960 0.000 0.000 0.301 4132 G HA3 0.427 4.387 3.960 0.000 0.000 0.301 4132 G C -0.257 174.658 174.900 0.025 0.000 0.881 4132 G CA -0.196 44.908 45.100 0.006 0.000 1.553 4132 G HN 0.616 nan 8.290 nan 0.000 0.483 4133 L N 2.771 124.023 121.223 0.048 0.000 2.290 4133 L HA 0.337 4.677 4.340 0.000 0.000 0.284 4133 L C 1.101 178.027 176.870 0.093 0.000 1.078 4133 L CA -0.666 54.211 54.840 0.062 0.000 0.815 4133 L CB 1.025 43.119 42.059 0.059 0.000 1.162 4133 L HN 0.398 nan 8.230 nan 0.000 0.435 4134 R N 3.707 124.269 120.500 0.103 0.000 2.590 4134 R HA 0.461 4.801 4.340 0.000 0.000 0.274 4134 R C -0.653 175.705 176.300 0.098 0.000 1.061 4134 R CA -0.009 56.213 56.100 0.203 0.000 1.081 4134 R CB 0.689 31.097 30.300 0.180 0.000 0.984 4134 R HN 0.524 nan 8.270 nan 0.000 0.448 4135 I N 2.428 123.038 120.570 0.067 0.000 2.498 4135 I HA 0.365 4.535 4.170 0.000 0.000 0.290 4135 I C -0.804 175.199 176.117 -0.190 0.000 1.032 4135 I CA -0.950 60.281 61.300 -0.115 0.000 1.073 4135 I CB 2.179 40.138 38.000 -0.068 0.000 1.251 4135 I HN 0.215 nan 8.210 nan 0.000 0.426 4136 V N 6.379 126.070 119.914 -0.372 0.000 2.733 4136 V HA 0.360 4.480 4.120 0.000 0.000 0.306 4136 V C -1.000 174.825 176.094 -0.448 0.000 1.084 4136 V CA -0.393 61.742 62.300 -0.274 0.000 0.905 4136 V CB 2.021 33.760 31.823 -0.141 0.000 1.010 4136 V HN 0.704 nan 8.190 nan 0.000 0.424 4137 Y N 2.782 123.066 120.300 -0.026 0.000 2.898 4137 Y HA 0.547 5.097 4.550 0.000 0.000 0.249 4137 Y C 0.929 176.805 175.900 -0.039 0.000 1.108 4137 Y CA 0.206 58.281 58.100 -0.042 0.000 1.184 4137 Y CB 1.619 40.035 38.460 -0.073 0.000 1.245 4137 Y HN 0.929 nan 8.280 nan 0.000 0.611 4138 G N 0.373 109.234 108.800 0.101 0.000 2.251 4138 G HA2 -0.184 3.776 3.960 0.000 0.000 0.058 4138 G HA3 -0.184 3.776 3.960 0.000 0.000 0.058 4138 G C 0.007 174.931 174.900 0.040 0.000 0.922 4138 G CA -0.172 44.970 45.100 0.070 0.000 1.133 4138 G HN 0.017 nan 8.290 nan 0.000 0.410 4139 N N 0.956 119.676 118.700 0.032 0.000 2.373 4139 N HA 0.179 4.919 4.740 0.000 0.000 0.181 4139 N C 0.323 175.830 175.510 -0.006 0.000 1.082 4139 N CA 0.851 53.912 53.050 0.018 0.000 0.885 4139 N CB 0.364 38.867 38.487 0.026 0.000 0.977 4139 N HN 0.427 nan 8.380 nan 0.000 0.462 4140 T N 0.301 114.848 114.554 -0.012 0.000 2.909 4140 T HA 0.372 4.722 4.350 0.000 0.000 0.286 4140 T C 0.073 174.716 174.700 -0.094 0.000 1.002 4140 T CA -0.019 62.053 62.100 -0.047 0.000 1.074 4140 T CB 1.544 70.393 68.868 -0.032 0.000 0.984 4140 T HN -0.064 nan 8.240 nan 0.000 0.495 4141 T N 1.926 116.376 114.554 -0.174 0.000 3.209 4141 T HA 0.383 4.733 4.350 0.000 0.000 0.366 4141 T C -0.072 174.273 174.700 -0.592 0.000 1.293 4141 T CA -0.901 61.010 62.100 -0.315 0.000 1.417 4141 T CB 0.180 68.886 68.868 -0.270 0.000 1.013 4141 T HN 0.617 nan 8.240 nan 0.000 0.572 4142 S N 1.764 117.181 115.700 -0.473 0.000 2.525 4142 S HA 0.820 5.290 4.470 0.000 0.000 0.290 4142 S C -0.639 173.696 174.600 -0.443 0.000 1.152 4142 S CA -0.875 57.046 58.200 -0.465 0.000 1.072 4142 S CB 0.881 63.974 63.200 -0.179 0.000 1.027 4142 S HN 0.463 nan 8.310 nan 0.000 0.500 4143 F N 1.686 121.634 119.950 -0.003 0.000 2.449 4143 F HA 0.566 5.093 4.527 0.000 0.000 0.342 4143 F C -0.177 175.625 175.800 0.004 0.000 1.127 4143 F CA -0.970 57.027 58.000 -0.005 0.000 0.975 4143 F CB 1.298 40.294 39.000 -0.008 0.000 1.146 4143 F HN 0.275 nan 8.300 nan 0.000 0.444 4144 L N 3.044 124.375 121.223 0.180 0.000 2.370 4144 L HA 0.450 4.790 4.340 0.000 0.000 0.266 4144 L C -0.882 176.039 176.870 0.085 0.000 1.002 4144 L CA -1.034 53.873 54.840 0.111 0.000 0.818 4144 L CB 2.334 44.445 42.059 0.088 0.000 1.325 4144 L HN 0.499 nan 8.230 nan 0.000 0.418 4145 D N 3.066 123.503 120.400 0.061 0.000 2.468 4145 D HA 0.237 4.877 4.640 0.000 0.000 0.218 4145 D C -0.494 175.823 176.300 0.028 0.000 1.155 4145 D CA -0.003 54.003 54.000 0.011 0.000 0.924 4145 D CB 1.691 42.475 40.800 -0.026 0.000 1.029 4145 D HN 0.001 nan 8.370 nan 0.000 0.515 4146 V N 2.877 122.818 119.914 0.046 0.000 2.427 4146 V HA 0.154 4.274 4.120 0.000 0.000 0.286 4146 V C -0.203 175.959 176.094 0.113 0.000 1.034 4146 V CA -0.907 61.471 62.300 0.130 0.000 0.893 4146 V CB 0.710 32.604 31.823 0.118 0.000 0.982 4146 V HN 0.303 nan 8.190 nan 0.000 0.452 4147 Y N 2.806 123.119 120.300 0.021 0.000 2.442 4147 Y HA 0.214 4.764 4.550 0.000 0.000 0.330 4147 Y C 0.644 176.553 175.900 0.016 0.000 1.129 4147 Y CA -0.450 57.661 58.100 0.017 0.000 1.365 4147 Y CB 0.465 38.932 38.460 0.012 0.000 1.233 4147 Y HN 0.352 nan 8.280 nan 0.000 0.529 4148 V N 5.197 125.198 119.914 0.144 0.000 2.326 4148 V HA 0.191 4.311 4.120 0.000 0.000 0.249 4148 V C 0.014 176.155 176.094 0.078 0.000 1.114 4148 V CA -0.014 62.339 62.300 0.089 0.000 1.028 4148 V CB -1.070 30.788 31.823 0.059 0.000 1.170 4148 V HN 0.766 nan 8.190 nan 0.000 0.494 4149 N N 2.898 121.639 118.700 0.068 0.000 2.935 4149 N HA 0.286 5.026 4.740 0.000 0.000 0.248 4149 N C 0.496 176.019 175.510 0.022 0.000 1.276 4149 N CA 0.051 53.124 53.050 0.038 0.000 0.906 4149 N CB 2.170 40.681 38.487 0.039 0.000 1.564 4149 N HN 0.356 nan 8.380 nan 0.000 0.500 4150 G N -0.019 108.785 108.800 0.007 0.000 3.262 4150 G HA2 0.217 4.178 3.960 0.000 0.000 0.228 4150 G HA3 0.217 4.178 3.960 0.000 0.000 0.228 4150 G C 0.694 175.590 174.900 -0.007 0.000 1.197 4150 G CA 0.323 45.424 45.100 0.001 0.000 0.819 4150 G HN 0.316 nan 8.290 nan 0.000 0.531 4151 V N -0.537 119.369 119.914 -0.013 0.000 3.013 4151 V HA 0.100 4.220 4.120 0.000 0.000 0.238 4151 V C 1.269 177.338 176.094 -0.041 0.000 1.161 4151 V CA 0.865 63.149 62.300 -0.028 0.000 1.170 4151 V CB 0.282 32.083 31.823 -0.036 0.000 0.917 4151 V HN 0.149 nan 8.190 nan 0.000 0.478 4152 T N 4.530 119.055 114.554 -0.048 0.000 2.747 4152 T HA 0.328 4.678 4.350 0.000 0.000 0.301 4152 T C -2.007 172.680 174.700 -0.022 0.000 0.952 4152 T CA -0.670 61.386 62.100 -0.074 0.000 0.983 4152 T CB 1.165 69.932 68.868 -0.168 0.000 0.930 4152 T HN 0.334 nan 8.240 nan 0.000 0.494 4153 P HA 0.502 nan 4.420 nan 0.000 0.289 4153 P C 0.278 177.589 177.300 0.020 0.000 1.299 4153 P CA -0.352 62.751 63.100 0.005 0.000 0.766 4153 P CB 0.951 32.649 31.700 -0.004 0.000 1.226 4154 G N -1.874 106.944 108.800 0.030 0.000 3.209 4154 G HA2 0.593 4.553 3.960 0.000 0.000 0.236 4154 G HA3 0.593 4.553 3.960 0.000 0.000 0.236 4154 G C -0.284 174.635 174.900 0.032 0.000 1.329 4154 G CA -0.108 45.017 45.100 0.042 0.000 1.015 4154 G HN 0.441 nan 8.290 nan 0.000 0.571 4155 T N -1.572 113.004 114.554 0.038 0.000 3.689 4155 T HA 0.123 4.473 4.350 0.000 0.000 0.293 4155 T C 2.088 176.807 174.700 0.031 0.000 0.955 4155 T CA 1.529 63.645 62.100 0.028 0.000 1.130 4155 T CB -0.653 68.229 68.868 0.023 0.000 1.138 4155 T HN 1.530 nan 8.240 nan 0.000 0.477 4156 S N 3.292 119.014 115.700 0.037 0.000 4.155 4156 S HA -0.389 4.081 4.470 0.000 0.000 0.538 4156 S C 0.680 175.293 174.600 0.022 0.000 1.284 4156 S CA 2.247 60.468 58.200 0.034 0.000 3.676 4156 S CB -1.505 61.729 63.200 0.057 0.000 1.966 4156 S HN 0.881 nan 8.310 nan 0.000 0.455 4157 K N 1.804 122.224 120.400 0.032 0.000 2.961 4157 K HA 0.528 4.848 4.320 0.000 0.000 0.187 4157 K C -0.797 175.807 176.600 0.007 0.000 1.110 4157 K CA 0.064 56.363 56.287 0.020 0.000 0.968 4157 K CB 0.255 32.776 32.500 0.035 0.000 1.287 4157 K HN 0.385 nan 8.250 nan 0.000 0.578 4158 D N 1.144 121.546 120.400 0.004 0.000 2.983 4158 D HA -0.171 4.469 4.640 0.000 0.000 0.225 4158 D C -0.486 175.807 176.300 -0.012 0.000 1.174 4158 D CA 1.000 54.998 54.000 -0.004 0.000 0.831 4158 D CB -0.678 40.117 40.800 -0.009 0.000 1.104 4158 D HN 0.503 nan 8.370 nan 0.000 0.421 4159 L N -0.164 121.058 121.223 -0.003 0.000 2.354 4159 L HA 0.367 4.707 4.340 0.000 0.000 0.269 4159 L C 0.797 177.673 176.870 0.011 0.000 1.005 4159 L CA -0.820 54.014 54.840 -0.011 0.000 0.819 4159 L CB 1.938 43.983 42.059 -0.023 0.000 1.311 4159 L HN -0.338 nan 8.230 nan 0.000 0.423 4160 K N 2.429 122.833 120.400 0.006 0.000 2.180 4160 K HA 0.291 4.611 4.320 0.000 0.000 0.250 4160 K C -0.882 175.736 176.600 0.030 0.000 1.135 4160 K CA -0.342 55.955 56.287 0.015 0.000 1.037 4160 K CB 0.701 33.204 32.500 0.006 0.000 1.624 4160 K HN 0.264 nan 8.250 nan 0.000 0.382 4161 V N 4.827 124.770 119.914 0.049 0.000 2.427 4161 V HA 0.188 4.308 4.120 0.000 0.000 0.268 4161 V C 0.385 176.512 176.094 0.056 0.000 1.046 4161 V CA -0.236 62.106 62.300 0.069 0.000 0.970 4161 V CB 0.236 32.117 31.823 0.096 0.000 1.001 4161 V HN 0.511 nan 8.190 nan 0.000 0.476 4162 I N 3.837 124.437 120.570 0.050 0.000 2.377 4162 I HA 0.450 4.620 4.170 0.000 0.000 0.293 4162 I C 1.226 177.369 176.117 0.043 0.000 0.987 4162 I CA -0.446 60.878 61.300 0.040 0.000 1.185 4162 I CB 1.854 39.870 38.000 0.026 0.000 1.341 4162 I HN 0.662 nan 8.210 nan 0.000 0.455 4163 A N 4.801 127.649 122.820 0.047 0.000 1.854 4163 A HA 0.372 4.692 4.320 0.000 0.000 0.214 4163 A C 1.201 178.801 177.584 0.027 0.000 1.192 4163 A CA 1.015 53.079 52.037 0.044 0.000 0.611 4163 A CB -0.721 18.317 19.000 0.063 0.000 0.832 4163 A HN 1.189 nan 8.150 nan 0.000 0.442 4164 G N -0.908 107.907 108.800 0.024 0.000 2.862 4164 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 4164 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 4164 G C -2.750 172.155 174.900 0.007 0.000 1.134 4164 G CA -0.306 44.800 45.100 0.011 0.000 0.791 4164 G HN 0.481 nan 8.290 nan 0.000 0.592 4165 P HA 0.343 nan 4.420 nan 0.000 0.271 4165 P C 0.694 177.984 177.300 -0.016 0.000 1.220 4165 P CA -0.051 63.043 63.100 -0.009 0.000 0.768 4165 P CB 0.674 32.364 31.700 -0.018 0.000 0.848 4166 I N 2.221 122.780 120.570 -0.018 0.000 2.754 4166 I HA -0.058 4.112 4.170 0.000 0.000 0.285 4166 I C 1.985 178.080 176.117 -0.037 0.000 1.166 4166 I CA 0.154 61.443 61.300 -0.019 0.000 1.417 4166 I CB 0.353 38.349 38.000 -0.006 0.000 1.382 4166 I HN 0.389 nan 8.210 nan 0.000 0.588 4167 S N 3.144 118.829 115.700 -0.024 0.000 2.522 4167 S HA 0.123 4.593 4.470 0.000 0.000 0.227 4167 S C 0.816 175.389 174.600 -0.045 0.000 0.986 4167 S CA 0.020 58.201 58.200 -0.031 0.000 0.929 4167 S CB -0.018 63.178 63.200 -0.007 0.000 0.769 4167 S HN 0.704 nan 8.310 nan 0.000 0.529 4168 A N 2.133 124.935 122.820 -0.030 0.000 2.260 4168 A HA 0.603 4.923 4.320 0.000 0.000 0.312 4168 A C 0.685 178.127 177.584 -0.236 0.000 1.321 4168 A CA -0.412 51.615 52.037 -0.017 0.000 0.928 4168 A CB 0.425 19.515 19.000 0.151 0.000 1.158 4168 A HN 0.507 nan 8.150 nan 0.000 0.542 4169 S N 1.824 117.222 115.700 -0.504 0.000 2.526 4169 S HA 0.372 4.842 4.470 0.000 0.000 0.247 4169 S C -0.505 173.732 174.600 -0.604 0.000 1.076 4169 S CA -0.390 57.516 58.200 -0.490 0.000 1.105 4169 S CB -0.842 62.115 63.200 -0.404 0.000 0.793 4169 S HN 0.409 nan 8.310 nan 0.000 0.458 4170 F N 2.085 121.843 119.950 -0.320 0.000 2.404 4170 F HA 0.425 4.952 4.527 0.000 0.000 0.358 4170 F C 0.838 176.409 175.800 -0.382 0.000 1.120 4170 F CA -0.485 57.342 58.000 -0.289 0.000 1.144 4170 F CB 1.059 39.929 39.000 -0.216 0.000 1.133 4170 F HN -0.005 nan 8.300 nan 0.000 0.495 4171 T N 4.890 119.401 114.554 -0.071 0.000 2.824 4171 T HA 0.242 4.592 4.350 0.000 0.000 0.280 4171 T C -1.358 173.301 174.700 -0.068 0.000 0.995 4171 T CA -1.115 60.940 62.100 -0.074 0.000 1.009 4171 T CB 1.752 70.605 68.868 -0.025 0.000 0.955 4171 T HN 0.400 nan 8.240 nan 0.000 0.452 4172 P HA 0.077 nan 4.420 nan 0.000 0.229 4172 P C -0.262 176.784 177.300 -0.422 0.000 1.160 4172 P CA 0.426 63.318 63.100 -0.347 0.000 0.777 4172 P CB 0.149 31.525 31.700 -0.541 0.000 0.814 4173 F N 0.331 120.279 119.950 -0.003 0.000 2.408 4173 F HA 0.288 4.815 4.527 0.000 0.000 0.344 4173 F C 1.323 177.075 175.800 -0.079 0.000 1.112 4173 F CA -0.988 56.987 58.000 -0.043 0.000 1.096 4173 F CB 0.741 39.705 39.000 -0.061 0.000 1.129 4173 F HN -0.248 nan 8.300 nan 0.000 0.486 4174 D N 0.575 121.029 120.400 0.090 0.000 2.261 4174 D HA 0.058 4.698 4.640 0.000 0.000 0.289 4174 D C 1.697 177.908 176.300 -0.147 0.000 1.162 4174 D CA 0.189 54.166 54.000 -0.038 0.000 1.089 4174 D CB 0.197 41.039 40.800 0.070 0.000 1.162 4174 D HN 0.487 nan 8.370 nan 0.000 0.521 4175 H N -0.353 118.711 119.070 -0.010 0.000 2.428 4175 H HA 0.139 4.695 4.556 0.000 0.000 0.296 4175 H C 0.195 175.430 175.328 -0.155 0.000 1.062 4175 H CA 0.893 56.883 56.048 -0.097 0.000 1.350 4175 H CB 0.550 30.316 29.762 0.006 0.000 1.403 4175 H HN 0.038 nan 8.280 nan 0.000 0.533 4176 K N 0.948 121.379 120.400 0.053 0.000 2.482 4176 K HA 0.487 4.807 4.320 0.000 0.000 0.251 4176 K C -1.360 175.221 176.600 -0.032 0.000 0.936 4176 K CA -0.435 55.849 56.287 -0.005 0.000 0.791 4176 K CB 3.594 36.126 32.500 0.054 0.000 1.213 4176 K HN -0.214 nan 8.250 nan 0.000 0.428 4177 V N 3.256 123.106 119.914 -0.107 0.000 2.524 4177 V HA 0.304 4.424 4.120 0.000 0.000 0.297 4177 V C -0.636 175.347 176.094 -0.186 0.000 1.035 4177 V CA -0.898 61.321 62.300 -0.135 0.000 0.867 4177 V CB 1.862 33.588 31.823 -0.162 0.000 1.004 4177 V HN 0.484 nan 8.190 nan 0.000 0.426 4178 V N 5.987 125.782 119.914 -0.199 0.000 2.547 4178 V HA 0.538 4.658 4.120 0.000 0.000 0.299 4178 V C 0.070 176.165 176.094 0.001 0.000 1.040 4178 V CA -0.603 61.593 62.300 -0.174 0.000 0.913 4178 V CB 2.077 33.750 31.823 -0.251 0.000 0.992 4178 V HN 0.660 nan 8.190 nan 0.000 0.449 4179 I N 3.773 124.319 120.570 -0.039 0.000 2.499 4179 I HA 0.436 4.606 4.170 0.000 0.000 0.296 4179 I C -0.218 175.908 176.117 0.015 0.000 0.992 4179 I CA -0.351 60.964 61.300 0.025 0.000 1.297 4179 I CB 0.696 38.668 38.000 -0.047 0.000 1.410 4179 I HN 0.567 nan 8.210 nan 0.000 0.507 4180 H N 6.327 125.497 119.070 0.166 0.000 3.240 4180 H HA 0.378 4.934 4.556 0.000 0.000 0.326 4180 H C 0.030 175.454 175.328 0.160 0.000 1.015 4180 H CA -0.492 55.691 56.048 0.226 0.000 1.504 4180 H CB 1.504 31.530 29.762 0.440 0.000 1.754 4180 H HN 0.685 nan 8.280 nan 0.000 0.505 4181 R N 1.839 122.441 120.500 0.170 0.000 1.368 4181 R HA -0.243 4.097 4.340 0.000 0.000 0.041 4181 R C 0.798 177.144 176.300 0.075 0.000 0.958 4181 R CA 2.067 58.235 56.100 0.113 0.000 1.925 4181 R CB -1.403 28.977 30.300 0.134 0.000 0.221 4181 R HN 0.756 nan 8.270 nan 0.000 0.717 4182 G N 0.128 108.974 108.800 0.077 0.000 5.414 4182 G HA2 0.495 4.455 3.960 0.000 0.000 0.202 4182 G HA3 0.495 4.455 3.960 0.000 0.000 0.202 4182 G C -0.595 174.306 174.900 0.002 0.000 0.727 4182 G CA -0.491 44.628 45.100 0.030 0.000 0.670 4182 G HN 0.027 nan 8.290 nan 0.000 0.442 4183 L N -0.371 120.851 121.223 -0.001 0.000 2.303 4183 L HA 0.807 5.147 4.340 0.000 0.000 0.256 4183 L C -0.709 176.031 176.870 -0.217 0.000 1.034 4183 L CA -1.483 53.262 54.840 -0.158 0.000 0.832 4183 L CB 2.693 44.589 42.059 -0.271 0.000 1.403 4183 L HN -0.135 nan 8.230 nan 0.000 0.419 4184 V N 0.828 120.504 119.914 -0.397 0.000 2.482 4184 V HA 0.445 4.565 4.120 0.000 0.000 0.295 4184 V C -1.281 174.573 176.094 -0.400 0.000 1.026 4184 V CA -0.579 61.565 62.300 -0.261 0.000 0.856 4184 V CB 1.372 33.165 31.823 -0.050 0.000 1.001 4184 V HN 0.434 nan 8.190 nan 0.000 0.424 4185 Y N 2.131 122.286 120.300 -0.241 0.000 2.587 4185 Y HA 0.552 5.103 4.550 0.000 0.000 0.337 4185 Y C 0.547 176.221 175.900 -0.376 0.000 1.065 4185 Y CA -1.334 56.529 58.100 -0.396 0.000 1.126 4185 Y CB 1.300 39.231 38.460 -0.883 0.000 1.279 4185 Y HN 0.437 nan 8.280 nan 0.000 0.489 4186 N N 1.602 120.277 118.700 -0.042 0.000 2.589 4186 N HA 0.204 4.944 4.740 0.000 0.000 0.232 4186 N C -1.505 174.099 175.510 0.156 0.000 1.015 4186 N CA -0.227 52.852 53.050 0.048 0.000 0.931 4186 N CB 0.000 38.553 38.487 0.109 0.000 1.150 4186 N HN 0.601 nan 8.380 nan 0.000 0.512 4187 Y N -0.275 120.053 120.300 0.048 0.000 2.457 4187 Y HA 0.216 4.766 4.550 0.000 0.000 0.333 4187 Y C 0.664 176.581 175.900 0.029 0.000 1.119 4187 Y CA -0.972 57.119 58.100 -0.016 0.000 1.143 4187 Y CB 1.933 40.277 38.460 -0.193 0.000 1.230 4187 Y HN 0.233 nan 8.280 nan 0.000 0.469 4188 D N 3.017 123.544 120.400 0.212 0.000 3.133 4188 D HA 0.148 4.788 4.640 0.000 0.000 0.288 4188 D C -0.846 175.540 176.300 0.144 0.000 1.346 4188 D CA -0.132 53.972 54.000 0.173 0.000 0.934 4188 D CB -0.208 40.692 40.800 0.166 0.000 1.042 4188 D HN 0.216 nan 8.370 nan 0.000 0.506 4189 F N 2.420 122.279 119.950 -0.152 0.000 2.563 4189 F HA 0.143 4.670 4.527 0.000 0.000 0.363 4189 F C -1.086 174.724 175.800 0.017 0.000 1.123 4189 F CA -1.679 56.235 58.000 -0.142 0.000 1.307 4189 F CB 0.046 38.969 39.000 -0.127 0.000 1.115 4189 F HN 0.128 nan 8.300 nan 0.000 0.592 4190 P HA 0.018 nan 4.420 nan 0.000 0.271 4190 P C -0.715 176.699 177.300 0.191 0.000 1.233 4190 P CA -0.307 62.864 63.100 0.118 0.000 0.789 4190 P CB 0.580 32.317 31.700 0.061 0.000 0.951 4191 E N 0.104 120.419 120.200 0.192 0.000 2.373 4191 E HA 0.048 4.398 4.350 0.000 0.000 0.267 4191 E C -0.401 176.385 176.600 0.309 0.000 1.032 4191 E CA -0.163 56.401 56.400 0.274 0.000 0.889 4191 E CB 0.068 29.873 29.700 0.175 0.000 0.984 4191 E HN 0.332 nan 8.360 nan 0.000 0.425 4192 Y N 0.841 121.183 120.300 0.071 0.000 2.713 4192 Y HA 0.138 4.688 4.550 0.000 0.000 0.341 4192 Y C 1.482 177.449 175.900 0.112 0.000 1.167 4192 Y CA 0.727 58.884 58.100 0.095 0.000 1.503 4192 Y CB 0.001 38.388 38.460 -0.122 0.000 1.199 4192 Y HN 0.826 nan 8.280 nan 0.000 0.525 4193 G N 1.847 110.802 108.800 0.259 0.000 2.131 4193 G HA2 -0.054 3.906 3.960 0.000 0.000 0.223 4193 G HA3 -0.054 3.906 3.960 0.000 0.000 0.223 4193 G C 0.343 175.316 174.900 0.122 0.000 0.990 4193 G CA -0.010 45.194 45.100 0.173 0.000 0.671 4193 G HN 1.225 nan 8.290 nan 0.000 0.521 4194 A N -0.207 122.687 122.820 0.123 0.000 2.676 4194 A HA 0.739 5.059 4.320 0.000 0.000 0.258 4194 A C 0.639 178.269 177.584 0.077 0.000 0.898 4194 A CA 0.150 52.241 52.037 0.089 0.000 1.087 4194 A CB 0.025 19.080 19.000 0.091 0.000 1.214 4194 A HN 0.427 nan 8.150 nan 0.000 0.474 4195 M N 0.608 120.250 119.600 0.071 0.000 2.232 4195 M HA 0.270 4.750 4.480 0.000 0.000 0.321 4195 M C 0.088 176.407 176.300 0.031 0.000 1.101 4195 M CA 1.012 56.342 55.300 0.050 0.000 1.181 4195 M CB 0.555 33.180 32.600 0.040 0.000 1.432 4195 M HN 0.273 nan 8.290 nan 0.000 0.457 4196 K N 1.510 121.922 120.400 0.020 0.000 2.532 4196 K HA 0.342 4.662 4.320 0.000 0.000 0.265 4196 K C -2.149 174.444 176.600 -0.011 0.000 0.948 4196 K CA -1.529 54.763 56.287 0.008 0.000 0.842 4196 K CB 1.963 34.471 32.500 0.015 0.000 1.392 4196 K HN 0.315 nan 8.250 nan 0.000 0.436 4197 P HA -0.035 nan 4.420 nan 0.000 0.251 4197 P C 0.518 177.774 177.300 -0.073 0.000 1.251 4197 P CA 0.432 63.501 63.100 -0.051 0.000 0.763 4197 P CB -0.122 31.551 31.700 -0.046 0.000 1.067 4198 G N -0.054 108.718 108.800 -0.045 0.000 3.210 4198 G HA2 0.339 4.299 3.960 0.000 0.000 0.220 4198 G HA3 0.339 4.299 3.960 0.000 0.000 0.220 4198 G C 0.586 175.461 174.900 -0.042 0.000 1.200 4198 G CA 0.472 45.545 45.100 -0.046 0.000 0.834 4198 G HN 0.577 nan 8.290 nan 0.000 0.524 4199 A N -1.209 121.563 122.820 -0.080 0.000 6.624 4199 A HA -0.041 4.279 4.320 0.000 0.000 0.226 4199 A C 0.787 178.485 177.584 0.190 0.000 2.318 4199 A CA 0.388 52.389 52.037 -0.062 0.000 0.686 4199 A CB -1.585 17.239 19.000 -0.293 0.000 0.893 4199 A HN 1.347 nan 8.150 nan 0.000 0.362 4200 F N -1.980 118.102 119.950 0.220 0.000 3.074 4200 F HA -0.090 4.437 4.527 0.000 0.000 0.289 4200 F C 1.194 176.605 175.800 -0.648 0.000 0.863 4200 F CA 1.269 59.027 58.000 -0.404 0.000 1.121 4200 F CB -0.917 37.704 39.000 -0.632 0.000 1.169 4200 F HN 2.406 nan 8.300 nan 0.000 0.570 4201 G N 0.580 109.368 108.800 -0.019 0.000 2.927 4201 G HA2 0.116 4.076 3.960 0.000 0.000 0.234 4201 G HA3 0.116 4.076 3.960 0.000 0.000 0.234 4201 G C -0.391 174.588 174.900 0.132 0.000 3.444 4201 G CA -0.166 44.983 45.100 0.082 0.000 0.715 4201 G HN 0.302 nan 8.290 nan 0.000 0.422 4202 D N 0.399 120.952 120.400 0.255 0.000 1.989 4202 D HA 0.158 4.798 4.640 0.000 0.000 0.259 4202 D C 1.430 177.808 176.300 0.130 0.000 0.992 4202 D CA 0.780 54.904 54.000 0.207 0.000 0.912 4202 D CB 0.309 41.362 40.800 0.422 0.000 1.083 4202 D HN 0.390 nan 8.370 nan 0.000 0.441 4203 I N 1.419 122.057 120.570 0.113 0.000 2.317 4203 I HA 0.147 4.317 4.170 0.000 0.000 0.286 4203 I C -0.305 175.824 176.117 0.020 0.000 1.119 4203 I CA -0.350 60.844 61.300 -0.178 0.000 1.228 4203 I CB 0.088 37.622 38.000 -0.777 0.000 1.476 4203 I HN 0.060 nan 8.210 nan 0.000 0.514 4204 Q N 3.659 123.405 119.800 -0.090 0.000 2.373 4204 Q HA 0.633 4.973 4.340 0.000 0.000 0.255 4204 Q C -0.064 175.621 176.000 -0.524 0.000 0.980 4204 Q CA -0.282 55.339 55.803 -0.303 0.000 0.882 4204 Q CB 1.780 30.182 28.738 -0.560 0.000 1.249 4204 Q HN 0.748 nan 8.270 nan 0.000 0.438 4205 A N 1.149 123.699 122.820 -0.450 0.000 2.479 4205 A HA 0.455 4.775 4.320 0.000 0.000 0.296 4205 A C 0.516 178.020 177.584 -0.134 0.000 1.121 4205 A CA -0.632 51.233 52.037 -0.287 0.000 0.743 4205 A CB 1.434 20.372 19.000 -0.103 0.000 1.323 4205 A HN 0.717 nan 8.150 nan 0.000 0.415 4206 T N 0.772 115.358 114.554 0.054 0.000 2.701 4206 T HA 0.040 4.390 4.350 0.000 0.000 0.263 4206 T C 1.112 175.880 174.700 0.113 0.000 1.040 4206 T CA 2.071 64.296 62.100 0.207 0.000 1.147 4206 T CB -0.290 68.677 68.868 0.165 0.000 0.865 4206 T HN 1.187 nan 8.240 nan 0.000 0.426 4207 S N -1.141 114.580 115.700 0.035 0.000 3.121 4207 S HA 0.504 4.974 4.470 0.000 0.000 0.324 4207 S C 0.840 175.413 174.600 -0.044 0.000 1.192 4207 S CA -0.840 57.358 58.200 -0.003 0.000 0.937 4207 S CB 0.537 63.748 63.200 0.018 0.000 1.336 4207 S HN 0.093 nan 8.310 nan 0.000 0.664 4208 L N 0.568 121.775 121.223 -0.026 0.000 2.131 4208 L HA 0.170 4.510 4.340 0.000 0.000 0.206 4208 L C 0.709 177.605 176.870 0.043 0.000 1.087 4208 L CA 1.014 55.857 54.840 0.004 0.000 0.767 4208 L CB -0.407 41.671 42.059 0.032 0.000 0.917 4208 L HN 0.681 nan 8.230 nan 0.000 0.441 4209 T N 0.209 114.783 114.554 0.033 0.000 3.427 4209 T HA 0.228 4.578 4.350 0.000 0.000 0.306 4209 T C 0.271 174.991 174.700 0.034 0.000 1.733 4209 T CA -0.329 61.794 62.100 0.038 0.000 1.599 4209 T CB 0.397 69.285 68.868 0.034 0.000 0.964 4209 T HN 0.240 nan 8.240 nan 0.000 0.701 4210 S N 0.944 116.664 115.700 0.034 0.000 2.719 4210 S HA 0.651 5.121 4.470 0.000 0.000 0.285 4210 S C 0.226 174.846 174.600 0.033 0.000 1.137 4210 S CA -0.805 57.414 58.200 0.032 0.000 1.012 4210 S CB 1.725 64.941 63.200 0.026 0.000 1.134 4210 S HN 0.362 nan 8.310 nan 0.000 0.544 4211 K N -0.365 120.053 120.400 0.031 0.000 3.017 4211 K HA 0.282 4.602 4.320 0.000 0.000 0.178 4211 K C -1.717 174.898 176.600 0.024 0.000 1.103 4211 K CA -0.058 56.247 56.287 0.030 0.000 1.084 4211 K CB 0.508 33.026 32.500 0.030 0.000 0.711 4211 K HN 0.541 nan 8.250 nan 0.000 0.416 4212 D N 1.399 121.811 120.400 0.020 0.000 2.478 4212 D HA 0.313 4.953 4.640 0.000 0.000 0.240 4212 D C -1.001 175.298 176.300 -0.003 0.000 1.364 4212 D CA -0.219 53.790 54.000 0.016 0.000 0.987 4212 D CB 1.286 42.105 40.800 0.032 0.000 1.328 4212 D HN 0.050 nan 8.370 nan 0.000 0.584 4213 L N 2.313 123.524 121.223 -0.020 0.000 2.313 4213 L HA 0.702 5.042 4.340 0.000 0.000 0.268 4213 L C -0.069 176.770 176.870 -0.051 0.000 1.010 4213 L CA -0.897 53.908 54.840 -0.059 0.000 0.814 4213 L CB 2.033 44.043 42.059 -0.082 0.000 1.304 4213 L HN 0.217 nan 8.230 nan 0.000 0.441 4214 I N 0.805 121.328 120.570 -0.079 0.000 2.722 4214 I HA 0.761 4.931 4.170 0.000 0.000 0.292 4214 I C -0.674 175.401 176.117 -0.071 0.000 1.267 4214 I CA -0.337 60.937 61.300 -0.043 0.000 1.036 4214 I CB 2.135 40.142 38.000 0.011 0.000 1.281 4214 I HN 0.762 nan 8.210 nan 0.000 0.423 4215 A N 3.527 126.316 122.820 -0.052 0.000 2.483 4215 A HA 0.876 5.196 4.320 0.000 0.000 0.294 4215 A C -1.366 176.197 177.584 -0.034 0.000 1.077 4215 A CA -0.378 51.623 52.037 -0.060 0.000 0.633 4215 A CB 1.763 20.685 19.000 -0.131 0.000 1.318 4215 A HN 0.870 nan 8.150 nan 0.000 0.455 4216 S N -0.691 114.989 115.700 -0.033 0.000 2.548 4216 S HA 0.385 4.855 4.470 0.000 0.000 0.168 4216 S C -0.480 174.103 174.600 -0.027 0.000 1.068 4216 S CA 0.269 58.456 58.200 -0.021 0.000 1.129 4216 S CB 0.027 63.226 63.200 -0.002 0.000 1.435 4216 S HN 1.018 nan 8.310 nan 0.000 0.410 4217 T N 1.095 115.626 114.554 -0.038 0.000 3.330 4217 T HA 0.242 4.592 4.350 0.000 0.000 0.249 4217 T C 0.117 174.798 174.700 -0.031 0.000 0.980 4217 T CA -0.035 62.044 62.100 -0.035 0.000 0.920 4217 T CB -0.746 68.103 68.868 -0.032 0.000 1.065 4217 T HN 0.717 nan 8.240 nan 0.000 0.588 4218 D N 1.068 121.452 120.400 -0.027 0.000 2.708 4218 D HA -0.154 4.486 4.640 0.000 0.000 0.236 4218 D C -0.299 175.985 176.300 -0.027 0.000 1.146 4218 D CA 0.316 54.301 54.000 -0.024 0.000 0.662 4218 D CB -1.570 39.214 40.800 -0.027 0.000 1.059 4218 D HN 0.551 nan 8.370 nan 0.000 0.428 4219 I N 0.556 121.105 120.570 -0.035 0.000 2.496 4219 I HA 0.190 4.360 4.170 0.000 0.000 0.285 4219 I C 1.008 177.085 176.117 -0.066 0.000 1.080 4219 I CA 0.168 61.434 61.300 -0.057 0.000 1.404 4219 I CB 0.799 38.750 38.000 -0.080 0.000 1.403 4219 I HN -0.089 nan 8.210 nan 0.000 0.539 4220 R N 6.501 126.956 120.500 -0.075 0.000 2.538 4220 R HA 0.532 4.872 4.340 0.000 0.000 0.292 4220 R C -1.306 174.950 176.300 -0.073 0.000 1.008 4220 R CA -0.890 55.178 56.100 -0.052 0.000 0.896 4220 R CB 2.106 32.404 30.300 -0.003 0.000 1.187 4220 R HN 0.512 nan 8.270 nan 0.000 0.440 4221 L N 4.657 125.851 121.223 -0.049 0.000 2.349 4221 L HA 0.422 4.762 4.340 0.000 0.000 0.275 4221 L C -0.193 176.840 176.870 0.272 0.000 1.115 4221 L CA -0.351 54.541 54.840 0.086 0.000 0.820 4221 L CB 0.437 42.633 42.059 0.227 0.000 1.135 4221 L HN 0.387 nan 8.230 nan 0.000 0.445 4222 L N 3.251 124.659 121.223 0.309 0.000 2.346 4222 L HA 0.434 4.774 4.340 0.000 0.000 0.274 4222 L C -0.062 176.580 176.870 -0.380 0.000 1.007 4222 L CA -0.944 53.898 54.840 0.003 0.000 0.818 4222 L CB 1.909 43.987 42.059 0.032 0.000 1.284 4222 L HN 0.529 nan 8.230 nan 0.000 0.424 4223 K N 3.783 123.811 120.400 -0.619 0.000 2.378 4223 K HA 0.202 4.522 4.320 0.000 0.000 0.288 4223 K C -2.100 174.225 176.600 -0.457 0.000 1.057 4223 K CA -1.321 54.435 56.287 -0.885 0.000 0.971 4223 K CB 0.124 32.264 32.500 -0.600 0.000 0.975 4223 K HN 0.341 nan 8.250 nan 0.000 0.475 4224 P HA -0.007 nan 4.420 nan 0.000 0.272 4224 P C -0.682 176.485 177.300 -0.222 0.000 1.240 4224 P CA -0.467 62.493 63.100 -0.232 0.000 0.791 4224 P CB 0.871 32.469 31.700 -0.169 0.000 0.978 4225 S N -0.642 114.974 115.700 -0.139 0.000 2.578 4225 S HA 0.593 5.063 4.470 0.000 0.000 0.283 4225 S C 0.160 174.702 174.600 -0.096 0.000 1.195 4225 S CA -0.927 57.206 58.200 -0.112 0.000 1.050 4225 S CB 1.082 64.248 63.200 -0.056 0.000 1.012 4225 S HN 0.635 nan 8.310 nan 0.000 0.511 4226 A N 2.206 124.971 122.820 -0.092 0.000 2.475 4226 A HA 0.458 4.778 4.320 0.000 0.000 0.293 4226 A C 0.715 178.364 177.584 0.108 0.000 1.252 4226 A CA -0.242 51.793 52.037 -0.004 0.000 0.920 4226 A CB -0.486 18.522 19.000 0.013 0.000 1.125 4226 A HN 0.990 nan 8.150 nan 0.000 0.528 4227 K N 1.373 121.879 120.400 0.177 0.000 3.098 4227 K HA 0.135 4.455 4.320 0.000 0.000 0.258 4227 K C -0.442 176.235 176.600 0.127 0.000 2.409 4227 K CA -0.287 56.086 56.287 0.143 0.000 1.470 4227 K CB 0.381 32.950 32.500 0.114 0.000 2.673 4227 K HN 0.637 nan 8.250 nan 0.000 0.463 4228 N N 1.229 119.995 118.700 0.111 0.000 2.229 4228 N HA 0.244 4.984 4.740 0.000 0.000 0.298 4228 N C -0.929 174.466 175.510 -0.192 0.000 1.114 4228 N CA -0.356 52.650 53.050 -0.074 0.000 0.776 4228 N CB 2.957 41.363 38.487 -0.134 0.000 1.501 4228 N HN -0.143 nan 8.380 nan 0.000 0.474 4229 V N 3.975 123.729 119.914 -0.266 0.000 2.442 4229 V HA -0.016 4.104 4.120 0.000 0.000 0.272 4229 V C 0.135 176.016 176.094 -0.355 0.000 0.989 4229 V CA 0.723 62.917 62.300 -0.177 0.000 1.123 4229 V CB -1.275 30.428 31.823 -0.199 0.000 1.008 4229 V HN 0.518 nan 8.190 nan 0.000 0.469 4230 H N 2.823 121.938 119.070 0.074 0.000 2.941 4230 H HA 0.641 5.197 4.556 0.000 0.000 0.344 4230 H C -0.722 174.570 175.328 -0.060 0.000 1.235 4230 H CA -0.883 55.158 56.048 -0.012 0.000 1.149 4230 H CB 2.473 32.214 29.762 -0.035 0.000 1.885 4230 H HN 0.260 nan 8.280 nan 0.000 0.558 4231 V N 2.784 122.695 119.914 -0.005 0.000 2.462 4231 V HA 0.168 4.288 4.120 0.000 0.000 0.257 4231 V C -2.338 173.419 176.094 -0.563 0.000 0.944 4231 V CA -1.164 60.971 62.300 -0.274 0.000 0.903 4231 V CB 0.691 32.366 31.823 -0.246 0.000 1.128 4231 V HN 0.506 nan 8.190 nan 0.000 0.486 4232 P HA 0.443 nan 4.420 nan 0.000 0.282 4232 P C -1.216 175.901 177.300 -0.306 0.000 1.274 4232 P CA 0.023 62.925 63.100 -0.330 0.000 0.770 4232 P CB 0.808 32.405 31.700 -0.171 0.000 0.867 4233 Y N -0.183 120.113 120.300 -0.006 0.000 2.576 4233 Y HA 0.360 4.910 4.550 0.000 0.000 0.346 4233 Y C 0.706 176.600 175.900 -0.011 0.000 1.018 4233 Y CA -1.095 57.005 58.100 0.000 0.000 1.050 4233 Y CB 2.406 40.875 38.460 0.015 0.000 1.280 4233 Y HN 0.117 nan 8.280 nan 0.000 0.474 4234 T N 2.602 117.261 114.554 0.175 0.000 3.029 4234 T HA 0.271 4.621 4.350 0.000 0.000 0.346 4234 T C -0.572 174.161 174.700 0.054 0.000 1.211 4234 T CA -0.631 61.515 62.100 0.077 0.000 1.009 4234 T CB 0.025 68.919 68.868 0.042 0.000 1.084 4234 T HN 0.430 nan 8.240 nan 0.000 0.536 4235 Q N 1.553 121.385 119.800 0.052 0.000 2.227 4235 Q HA 0.701 5.041 4.340 0.000 0.000 0.245 4235 Q C -0.028 175.975 176.000 0.005 0.000 0.926 4235 Q CA -0.664 55.156 55.803 0.029 0.000 0.895 4235 Q CB 1.214 29.980 28.738 0.047 0.000 1.230 4235 Q HN 0.717 nan 8.270 nan 0.000 0.450 4236 A N 1.274 124.088 122.820 -0.010 0.000 2.366 4236 A HA 0.557 4.877 4.320 0.000 0.000 0.272 4236 A C 0.197 177.761 177.584 -0.033 0.000 1.135 4236 A CA -0.137 51.881 52.037 -0.032 0.000 0.804 4236 A CB -0.201 18.771 19.000 -0.046 0.000 1.064 4236 A HN 0.863 nan 8.150 nan 0.000 0.499 4237 S N 2.339 118.007 115.700 -0.053 0.000 2.525 4237 S HA 0.421 4.891 4.470 0.000 0.000 0.285 4237 S C 0.829 175.378 174.600 -0.085 0.000 1.283 4237 S CA 0.229 58.394 58.200 -0.058 0.000 1.072 4237 S CB -0.374 62.780 63.200 -0.077 0.000 0.867 4237 S HN 1.778 nan 8.310 nan 0.000 0.492 4238 S N 2.559 118.232 115.700 -0.044 0.000 2.573 4238 S HA 0.274 4.744 4.470 0.000 0.000 0.297 4238 S C 1.349 175.832 174.600 -0.194 0.000 1.280 4238 S CA -0.212 57.954 58.200 -0.056 0.000 1.061 4238 S CB 0.633 63.866 63.200 0.055 0.000 0.812 4238 S HN 1.108 nan 8.310 nan 0.000 0.500 4239 G N 0.913 109.492 108.800 -0.368 0.000 2.650 4239 G HA2 0.045 4.005 3.960 0.000 0.000 0.214 4239 G HA3 0.045 4.005 3.960 0.000 0.000 0.214 4239 G C 0.643 175.226 174.900 -0.528 0.000 1.136 4239 G CA -0.229 44.507 45.100 -0.605 0.000 0.789 4239 G HN 0.746 nan 8.290 nan 0.000 0.536 4240 F N 0.356 120.298 119.950 -0.013 0.000 2.661 4240 F HA 0.155 4.682 4.527 0.000 0.000 0.298 4240 F C 2.502 178.328 175.800 0.043 0.000 1.137 4240 F CA 0.500 58.566 58.000 0.110 0.000 1.454 4240 F CB 0.376 39.420 39.000 0.073 0.000 1.103 4240 F HN 0.184 nan 8.300 nan 0.000 0.577 4241 E N -0.247 120.002 120.200 0.081 0.000 2.400 4241 E HA 0.011 4.361 4.350 0.000 0.000 0.195 4241 E C 1.915 178.494 176.600 -0.034 0.000 1.012 4241 E CA 0.344 56.765 56.400 0.035 0.000 0.875 4241 E CB 0.138 29.839 29.700 0.002 0.000 0.859 4241 E HN 0.472 nan 8.360 nan 0.000 0.498 4242 M N -1.354 118.148 119.600 -0.164 0.000 2.492 4242 M HA 0.055 4.535 4.480 0.000 0.000 0.255 4242 M C 1.029 177.181 176.300 -0.247 0.000 1.139 4242 M CA 0.442 55.578 55.300 -0.273 0.000 1.096 4242 M CB 0.138 32.459 32.600 -0.464 0.000 1.360 4242 M HN 0.143 nan 8.290 nan 0.000 0.480 4243 W N 1.415 122.660 121.300 -0.092 0.000 3.077 4243 W HA -0.000 4.660 4.660 0.000 0.000 0.245 4243 W C 1.396 177.877 176.519 -0.062 0.000 1.316 4243 W CA 0.110 57.375 57.345 -0.132 0.000 1.537 4243 W CB 0.187 29.598 29.460 -0.082 0.000 1.131 4243 W HN 0.101 nan 8.180 nan 0.000 0.695 4244 K N 0.005 120.524 120.400 0.198 0.000 2.458 4244 K HA 0.043 4.363 4.320 0.000 0.000 0.194 4244 K C 0.833 177.492 176.600 0.097 0.000 1.024 4244 K CA 0.316 56.686 56.287 0.138 0.000 1.108 4244 K CB 0.106 32.673 32.500 0.111 0.000 0.846 4244 K HN 0.121 nan 8.250 nan 0.000 0.518 4245 N N 0.347 119.102 118.700 0.092 0.000 2.612 4245 N HA -0.025 4.715 4.740 0.000 0.000 0.224 4245 N C 0.813 176.378 175.510 0.091 0.000 1.051 4245 N CA 0.428 53.515 53.050 0.062 0.000 0.889 4245 N CB 0.108 38.600 38.487 0.008 0.000 1.449 4245 N HN -0.009 nan 8.380 nan 0.000 0.442 4246 N N 1.254 120.044 118.700 0.150 0.000 2.362 4246 N HA 0.042 4.782 4.740 0.000 0.000 0.204 4246 N C 1.083 176.692 175.510 0.165 0.000 1.166 4246 N CA 0.029 53.195 53.050 0.193 0.000 0.831 4246 N CB 0.038 38.711 38.487 0.311 0.000 1.008 4246 N HN 0.202 nan 8.380 nan 0.000 0.472 4247 S N -1.090 114.683 115.700 0.121 0.000 2.353 4247 S HA -0.045 4.425 4.470 0.000 0.000 0.222 4247 S C 1.548 176.227 174.600 0.132 0.000 1.035 4247 S CA 1.010 59.237 58.200 0.045 0.000 1.025 4247 S CB -0.898 62.301 63.200 -0.001 0.000 0.902 4247 S HN 0.449 nan 8.310 nan 0.000 0.440 4248 G N 2.663 111.551 108.800 0.147 0.000 2.583 4248 G HA2 -0.373 3.587 3.960 0.000 0.000 0.292 4248 G HA3 -0.373 3.587 3.960 0.000 0.000 0.292 4248 G C -0.240 174.785 174.900 0.208 0.000 1.203 4248 G CA 0.134 45.330 45.100 0.160 0.000 0.987 4248 G HN 0.801 nan 8.290 nan 0.000 0.554 4249 R N 1.967 122.582 120.500 0.191 0.000 3.924 4249 R HA 0.074 4.414 4.340 0.000 0.000 0.279 4249 R C -1.235 175.207 176.300 0.237 0.000 0.562 4249 R CA 0.425 56.629 56.100 0.174 0.000 1.007 4249 R CB 0.224 30.615 30.300 0.152 0.000 0.920 4249 R HN 0.474 nan 8.270 nan 0.000 0.332 4250 P HA -0.026 nan 4.420 nan 0.000 0.245 4250 P C 0.624 177.821 177.300 -0.173 0.000 1.203 4250 P CA 0.356 63.432 63.100 -0.039 0.000 0.792 4250 P CB 0.383 32.077 31.700 -0.011 0.000 0.997 4251 L N -2.228 118.960 121.223 -0.058 0.000 4.252 4251 L HA -0.381 3.959 4.340 0.000 0.000 0.370 4251 L C 2.354 179.181 176.870 -0.071 0.000 0.743 4251 L CA 2.138 56.941 54.840 -0.061 0.000 2.767 4251 L CB -2.004 40.019 42.059 -0.060 0.000 0.809 4251 L HN 0.060 nan 8.230 nan 0.000 0.696 4252 Q N -0.120 119.622 119.800 -0.098 0.000 2.170 4252 Q HA -0.212 4.128 4.340 0.000 0.000 0.203 4252 Q C 1.699 177.668 176.000 -0.052 0.000 0.976 4252 Q CA 2.025 57.784 55.803 -0.073 0.000 0.858 4252 Q CB -0.073 28.612 28.738 -0.088 0.000 0.907 4252 Q HN 0.647 nan 8.270 nan 0.000 0.433 4253 E N -0.300 119.873 120.200 -0.045 0.000 2.250 4253 E HA -0.017 4.333 4.350 0.000 0.000 0.192 4253 E C 0.454 177.034 176.600 -0.032 0.000 0.986 4253 E CA 0.633 57.015 56.400 -0.031 0.000 0.849 4253 E CB 0.445 30.134 29.700 -0.017 0.000 0.797 4253 E HN 0.095 nan 8.360 nan 0.000 0.482 4254 T N 1.655 116.190 114.554 -0.032 0.000 3.256 4254 T HA 0.329 4.679 4.350 0.000 0.000 0.237 4254 T C -0.085 174.589 174.700 -0.044 0.000 0.908 4254 T CA -0.242 61.838 62.100 -0.033 0.000 0.966 4254 T CB 0.185 69.043 68.868 -0.017 0.000 1.134 4254 T HN 0.068 nan 8.240 nan 0.000 0.573 4255 A N 3.913 126.704 122.820 -0.049 0.000 2.444 4255 A HA 0.430 4.750 4.320 0.000 0.000 0.273 4255 A C -1.874 175.685 177.584 -0.042 0.000 1.136 4255 A CA -1.279 50.728 52.037 -0.050 0.000 0.799 4255 A CB -0.031 18.940 19.000 -0.049 0.000 1.081 4255 A HN 0.251 nan 8.150 nan 0.000 0.509 4256 P HA 0.317 nan 4.420 nan 0.000 0.276 4256 P C -0.630 176.801 177.300 0.219 0.000 1.264 4256 P CA 0.051 63.198 63.100 0.077 0.000 0.769 4256 P CB -0.137 31.666 31.700 0.171 0.000 0.840 4257 F N 2.426 122.319 119.950 -0.094 0.000 3.056 4257 F HA -0.154 4.373 4.527 0.000 0.000 0.301 4257 F C 1.488 177.219 175.800 -0.116 0.000 0.907 4257 F CA 1.129 59.066 58.000 -0.105 0.000 1.113 4257 F CB -2.495 36.428 39.000 -0.130 0.000 1.123 4257 F HN 0.668 nan 8.300 nan 0.000 0.661 4258 G N -1.019 107.777 108.800 -0.006 0.000 2.166 4258 G HA2 -0.392 3.568 3.960 0.000 0.000 0.260 4258 G HA3 -0.392 3.568 3.960 0.000 0.000 0.260 4258 G C 0.802 175.681 174.900 -0.036 0.000 0.986 4258 G CA 0.260 45.345 45.100 -0.026 0.000 0.683 4258 G HN 1.068 nan 8.290 nan 0.000 0.527 4259 c N -0.014 118.562 118.600 -0.039 0.000 2.820 4259 c HA 0.636 5.206 4.570 0.000 0.000 0.359 4259 c C 1.088 175.145 174.090 -0.055 0.000 1.357 4259 c CA 0.490 56.774 56.329 -0.075 0.000 2.197 4259 c CB 0.247 42.700 42.510 -0.095 0.000 2.569 4259 c HN 0.594 nan 8.230 nan 0.000 0.753 4260 K N 1.126 121.498 120.400 -0.047 0.000 2.263 4260 K HA 0.793 5.113 4.320 0.000 0.000 0.249 4260 K C -1.405 175.202 176.600 0.011 0.000 1.076 4260 K CA -0.616 55.657 56.287 -0.022 0.000 0.884 4260 K CB 1.482 33.972 32.500 -0.017 0.000 1.394 4260 K HN 0.630 nan 8.250 nan 0.000 0.476 4261 I N 0.533 121.124 120.570 0.035 0.000 2.722 4261 I HA 0.348 4.518 4.170 0.000 0.000 0.292 4261 I C -1.134 175.017 176.117 0.057 0.000 1.267 4261 I CA -0.867 60.494 61.300 0.102 0.000 1.036 4261 I CB 2.206 40.274 38.000 0.113 0.000 1.281 4261 I HN 0.699 nan 8.210 nan 0.000 0.423 4262 A N 4.385 127.242 122.820 0.061 0.000 2.281 4262 A HA 0.776 5.096 4.320 0.000 0.000 0.329 4262 A C 0.483 178.060 177.584 -0.013 0.000 1.122 4262 A CA -0.423 51.622 52.037 0.013 0.000 0.850 4262 A CB 1.329 20.333 19.000 0.006 0.000 1.207 4262 A HN 0.490 nan 8.150 nan 0.000 0.495 4263 V N 0.929 120.831 119.914 -0.020 0.000 2.339 4263 V HA -0.082 4.038 4.120 0.000 0.000 0.234 4263 V C 2.100 178.171 176.094 -0.039 0.000 1.053 4263 V CA 1.473 63.757 62.300 -0.028 0.000 1.042 4263 V CB -0.982 30.832 31.823 -0.015 0.000 0.678 4263 V HN 0.883 nan 8.190 nan 0.000 0.475 4264 N N 0.997 119.678 118.700 -0.031 0.000 2.084 4264 N HA -0.093 4.647 4.740 0.000 0.000 0.190 4264 N C -0.403 175.078 175.510 -0.048 0.000 1.030 4264 N CA 2.073 55.102 53.050 -0.034 0.000 0.849 4264 N CB -1.315 37.158 38.487 -0.023 0.000 1.012 4264 N HN 0.490 nan 8.380 nan 0.000 0.423 4265 P HA 0.234 nan 4.420 nan 0.000 0.261 4265 P C -0.052 177.191 177.300 -0.095 0.000 1.268 4265 P CA 0.190 63.254 63.100 -0.059 0.000 0.833 4265 P CB 0.559 32.236 31.700 -0.038 0.000 1.231 4266 L N -1.069 120.086 121.223 -0.113 0.000 3.677 4266 L HA -0.221 4.119 4.340 0.000 0.000 0.464 4266 L C 0.334 177.100 176.870 -0.174 0.000 1.278 4266 L CA 0.353 55.067 54.840 -0.209 0.000 0.806 4266 L CB -1.763 40.084 42.059 -0.354 0.000 1.610 4266 L HN 0.184 nan 8.230 nan 0.000 0.867 4267 R N 0.405 120.904 120.500 -0.002 0.000 2.668 4267 R HA 0.802 5.142 4.340 0.000 0.000 0.279 4267 R C 0.157 176.583 176.300 0.210 0.000 0.976 4267 R CA 0.065 56.226 56.100 0.102 0.000 0.978 4267 R CB 1.565 31.891 30.300 0.044 0.000 1.133 4267 R HN 0.272 nan 8.270 nan 0.000 0.484 4268 A N 2.908 125.872 122.820 0.240 0.000 2.253 4268 A HA 0.464 4.784 4.320 0.000 0.000 0.316 4268 A C -0.696 176.931 177.584 0.072 0.000 1.327 4268 A CA -0.542 51.590 52.037 0.159 0.000 0.917 4268 A CB 0.681 19.767 19.000 0.144 0.000 1.162 4268 A HN 0.403 nan 8.150 nan 0.000 0.535 4269 V N 2.241 122.172 119.914 0.029 0.000 2.732 4269 V HA 0.378 4.498 4.120 0.000 0.000 0.310 4269 V C 0.319 176.390 176.094 -0.038 0.000 1.053 4269 V CA -0.507 61.791 62.300 -0.004 0.000 0.957 4269 V CB 1.381 33.201 31.823 -0.005 0.000 1.018 4269 V HN 0.981 nan 8.190 nan 0.000 0.452 4270 D N 0.586 120.956 120.400 -0.049 0.000 2.811 4270 D HA -0.180 4.460 4.640 0.000 0.000 0.231 4270 D C -0.090 176.143 176.300 -0.112 0.000 1.157 4270 D CA 0.730 54.690 54.000 -0.066 0.000 0.716 4270 D CB -0.806 39.963 40.800 -0.051 0.000 1.077 4270 D HN 0.654 nan 8.370 nan 0.000 0.428 4271 c N 2.072 120.564 118.600 -0.180 0.000 2.225 4271 c HA 0.412 4.982 4.570 0.000 0.000 0.328 4271 c C 1.151 174.888 174.090 -0.589 0.000 1.187 4271 c CA -0.986 55.117 56.329 -0.376 0.000 1.665 4271 c CB 0.253 42.492 42.510 -0.451 0.000 2.253 4271 c HN 0.383 nan 8.230 nan 0.000 0.497 4272 S N 3.091 118.526 115.700 -0.441 0.000 2.549 4272 S HA 0.468 4.938 4.470 0.000 0.000 0.279 4272 S C -0.424 173.819 174.600 -0.594 0.000 1.321 4272 S CA 0.149 58.127 58.200 -0.371 0.000 1.054 4272 S CB 0.770 63.876 63.200 -0.157 0.000 0.899 4272 S HN 0.774 nan 8.310 nan 0.000 0.497 4273 Y N 1.916 122.129 120.300 -0.144 0.000 2.811 4273 Y HA 0.527 5.077 4.550 0.000 0.000 0.117 4273 Y C 1.748 177.570 175.900 -0.131 0.000 0.894 4273 Y CA -0.428 57.572 58.100 -0.166 0.000 1.862 4273 Y CB -0.096 38.324 38.460 -0.067 0.000 1.207 4273 Y HN 0.788 nan 8.280 nan 0.000 0.259 4274 G N -0.220 108.668 108.800 0.147 0.000 3.387 4274 G HA2 0.310 4.270 3.960 0.000 0.000 0.194 4274 G HA3 0.310 4.270 3.960 0.000 0.000 0.194 4274 G C -1.106 173.808 174.900 0.024 0.000 1.417 4274 G CA -0.521 44.615 45.100 0.060 0.000 0.777 4274 G HN 0.213 nan 8.290 nan 0.000 0.721 4275 N N -0.193 118.512 118.700 0.007 0.000 2.225 4275 N HA 0.456 5.196 4.740 0.000 0.000 0.298 4275 N C -1.461 174.031 175.510 -0.031 0.000 1.076 4275 N CA -0.340 52.693 53.050 -0.030 0.000 0.792 4275 N CB 2.857 41.323 38.487 -0.036 0.000 1.498 4275 N HN 0.160 nan 8.380 nan 0.000 0.474 4276 I N 2.975 123.509 120.570 -0.060 0.000 2.371 4276 I HA 0.220 4.390 4.170 0.000 0.000 0.282 4276 I C -2.097 173.989 176.117 -0.052 0.000 1.031 4276 I CA -1.884 59.389 61.300 -0.045 0.000 1.180 4276 I CB 1.748 39.724 38.000 -0.040 0.000 1.336 4276 I HN 0.113 nan 8.210 nan 0.000 0.467 4277 P HA 0.207 nan 4.420 nan 0.000 0.273 4277 P C -0.398 176.898 177.300 -0.006 0.000 1.319 4277 P CA 0.206 63.294 63.100 -0.021 0.000 0.885 4277 P CB 0.319 32.011 31.700 -0.012 0.000 1.015 4278 I N 3.098 123.666 120.570 -0.004 0.000 2.353 4278 I HA 0.209 4.379 4.170 0.000 0.000 0.293 4278 I C 0.659 176.799 176.117 0.039 0.000 0.992 4278 I CA -0.198 61.114 61.300 0.020 0.000 1.268 4278 I CB 1.277 39.292 38.000 0.026 0.000 1.387 4278 I HN 0.319 nan 8.210 nan 0.000 0.478 4279 S N 7.065 122.792 115.700 0.045 0.000 2.594 4279 S HA 0.769 5.239 4.470 0.000 0.000 0.296 4279 S C -0.800 173.833 174.600 0.055 0.000 1.124 4279 S CA -0.766 57.466 58.200 0.053 0.000 1.011 4279 S CB 1.593 64.814 63.200 0.034 0.000 1.016 4279 S HN 0.450 nan 8.310 nan 0.000 0.485 4280 I N 1.759 122.371 120.570 0.070 0.000 2.533 4280 I HA 0.315 4.485 4.170 0.000 0.000 0.290 4280 I C -1.047 175.091 176.117 0.036 0.000 1.056 4280 I CA -0.750 60.577 61.300 0.045 0.000 1.057 4280 I CB 2.133 40.150 38.000 0.029 0.000 1.240 4280 I HN 0.571 nan 8.210 nan 0.000 0.423 4281 D N 7.561 127.965 120.400 0.007 0.000 2.551 4281 D HA 0.268 4.908 4.640 0.000 0.000 0.223 4281 D C 0.219 176.517 176.300 -0.003 0.000 1.144 4281 D CA 0.162 54.159 54.000 -0.005 0.000 1.025 4281 D CB 0.366 41.158 40.800 -0.013 0.000 1.085 4281 D HN 0.326 nan 8.370 nan 0.000 0.506 4282 I N 3.958 124.543 120.570 0.026 0.000 2.436 4282 I HA 0.067 4.237 4.170 0.000 0.000 0.289 4282 I C -1.550 174.627 176.117 0.101 0.000 1.083 4282 I CA -1.393 59.891 61.300 -0.026 0.000 1.372 4282 I CB 0.442 38.335 38.000 -0.179 0.000 1.408 4282 I HN -0.046 nan 8.210 nan 0.000 0.516 4283 P HA 0.093 nan 4.420 nan 0.000 0.277 4283 P C -0.087 177.296 177.300 0.139 0.000 1.276 4283 P CA -0.335 62.799 63.100 0.057 0.000 0.788 4283 P CB 0.736 32.441 31.700 0.008 0.000 1.114 4284 N N -0.028 118.708 118.700 0.060 0.000 2.244 4284 N HA -0.120 4.620 4.740 0.000 0.000 0.183 4284 N C 1.752 177.309 175.510 0.078 0.000 1.016 4284 N CA 1.411 54.469 53.050 0.014 0.000 0.866 4284 N CB -0.764 37.703 38.487 -0.032 0.000 0.980 4284 N HN 0.462 nan 8.380 nan 0.000 0.430 4285 A N 1.049 123.902 122.820 0.055 0.000 2.015 4285 A HA 0.115 4.435 4.320 0.000 0.000 0.219 4285 A C 2.324 179.924 177.584 0.025 0.000 1.163 4285 A CA 1.500 53.565 52.037 0.047 0.000 0.646 4285 A CB -0.378 18.636 19.000 0.024 0.000 0.806 4285 A HN 0.322 nan 8.150 nan 0.000 0.448 4286 A N -1.275 121.525 122.820 -0.033 0.000 2.016 4286 A HA 0.248 4.568 4.320 0.000 0.000 0.217 4286 A C 0.790 178.255 177.584 -0.199 0.000 1.162 4286 A CA 0.149 52.092 52.037 -0.158 0.000 0.662 4286 A CB -0.458 18.354 19.000 -0.313 0.000 0.812 4286 A HN 0.392 nan 8.150 nan 0.000 0.450 4287 F N 2.101 122.014 119.950 -0.062 0.000 2.666 4287 F HA 0.242 4.770 4.527 0.000 0.000 0.362 4287 F C 0.714 176.571 175.800 0.095 0.000 1.190 4287 F CA -0.637 57.349 58.000 -0.023 0.000 1.328 4287 F CB -0.636 38.255 39.000 -0.183 0.000 1.682 4287 F HN 0.220 nan 8.300 nan 0.000 0.623 4288 I N -0.886 119.788 120.570 0.174 0.000 2.836 4288 I HA 0.238 4.408 4.170 0.000 0.000 0.285 4288 I C 0.787 177.015 176.117 0.185 0.000 1.174 4288 I CA -0.765 60.632 61.300 0.161 0.000 1.405 4288 I CB 0.363 38.420 38.000 0.095 0.000 1.385 4288 I HN 0.438 nan 8.210 nan 0.000 0.594 4289 R N 2.123 122.713 120.500 0.148 0.000 2.979 4289 R HA -0.098 4.242 4.340 0.000 0.000 0.272 4289 R C -0.464 175.906 176.300 0.117 0.000 0.981 4289 R CA 0.438 56.607 56.100 0.116 0.000 0.653 4289 R CB -1.517 28.847 30.300 0.106 0.000 1.397 4289 R HN 0.987 nan 8.270 nan 0.000 0.416 4290 T N -0.429 114.173 114.554 0.080 0.000 2.701 4290 T HA 0.039 4.389 4.350 0.000 0.000 0.303 4290 T C 1.608 176.269 174.700 -0.065 0.000 1.030 4290 T CA 0.046 62.123 62.100 -0.039 0.000 1.010 4290 T CB 0.939 69.741 68.868 -0.110 0.000 1.007 4290 T HN 0.529 nan 8.240 nan 0.000 0.532 4291 S N -0.343 115.274 115.700 -0.138 0.000 2.555 4291 S HA -0.074 4.396 4.470 0.000 0.000 0.230 4291 S C 1.134 175.692 174.600 -0.069 0.000 0.978 4291 S CA 0.578 58.723 58.200 -0.092 0.000 0.934 4291 S CB -0.157 62.976 63.200 -0.111 0.000 0.766 4291 S HN 0.600 nan 8.310 nan 0.000 0.533 4292 D N 1.029 121.386 120.400 -0.071 0.000 2.333 4292 D HA 0.336 4.976 4.640 0.000 0.000 0.208 4292 D C 1.731 178.014 176.300 -0.028 0.000 0.984 4292 D CA 0.840 54.811 54.000 -0.048 0.000 0.873 4292 D CB 0.401 41.171 40.800 -0.050 0.000 0.935 4292 D HN 0.548 nan 8.370 nan 0.000 0.521 4293 A N 1.199 124.007 122.820 -0.020 0.000 1.997 4293 A HA 0.207 4.527 4.320 0.000 0.000 0.214 4293 A C -1.596 175.983 177.584 -0.008 0.000 1.458 4293 A CA -0.017 52.015 52.037 -0.008 0.000 0.692 4293 A CB -1.096 17.906 19.000 0.004 0.000 1.145 4293 A HN 0.087 nan 8.150 nan 0.000 0.515 4294 P HA 0.421 nan 4.420 nan 0.000 0.276 4294 P C -1.222 176.067 177.300 -0.018 0.000 1.230 4294 P CA 0.477 63.573 63.100 -0.007 0.000 0.776 4294 P CB 1.077 32.778 31.700 0.003 0.000 0.888 4295 L N 2.893 124.102 121.223 -0.023 0.000 2.574 4295 L HA 0.196 4.536 4.340 0.000 0.000 0.258 4295 L C -0.046 176.804 176.870 -0.034 0.000 1.520 4295 L CA -0.707 54.118 54.840 -0.026 0.000 0.775 4295 L CB 1.333 43.381 42.059 -0.018 0.000 1.028 4295 L HN 0.078 nan 8.230 nan 0.000 0.516 4296 V N 0.379 120.255 119.914 -0.064 0.000 2.740 4296 V HA 0.113 4.233 4.120 0.000 0.000 0.303 4296 V C 1.132 177.192 176.094 -0.057 0.000 1.054 4296 V CA 0.330 62.572 62.300 -0.097 0.000 1.106 4296 V CB 1.258 32.931 31.823 -0.250 0.000 0.957 4296 V HN 0.779 nan 8.190 nan 0.000 0.486 4297 S N 3.262 118.954 115.700 -0.013 0.000 2.389 4297 S HA 0.233 4.703 4.470 0.000 0.000 0.230 4297 S C 0.455 175.081 174.600 0.044 0.000 1.197 4297 S CA -0.384 57.827 58.200 0.018 0.000 1.092 4297 S CB -0.049 63.172 63.200 0.035 0.000 1.050 4297 S HN 0.662 nan 8.310 nan 0.000 0.466 4298 T N 1.857 116.451 114.554 0.067 0.000 2.867 4298 T HA 0.354 4.704 4.350 0.000 0.000 0.297 4298 T C -0.252 174.541 174.700 0.155 0.000 0.989 4298 T CA -0.218 61.933 62.100 0.084 0.000 1.159 4298 T CB 0.115 69.021 68.868 0.063 0.000 0.928 4298 T HN 0.416 nan 8.240 nan 0.000 0.538 4299 V N 5.385 125.400 119.914 0.168 0.000 2.509 4299 V HA 0.366 4.486 4.120 0.000 0.000 0.284 4299 V C 0.364 176.545 176.094 0.146 0.000 1.047 4299 V CA -0.428 62.034 62.300 0.271 0.000 0.952 4299 V CB 1.119 33.111 31.823 0.282 0.000 0.988 4299 V HN 0.752 nan 8.190 nan 0.000 0.469 4300 K N 3.098 123.552 120.400 0.089 0.000 2.328 4300 K HA 0.838 5.158 4.320 0.000 0.000 0.246 4300 K C -1.547 175.044 176.600 -0.014 0.000 0.955 4300 K CA -0.521 55.779 56.287 0.020 0.000 0.817 4300 K CB 2.140 34.635 32.500 -0.009 0.000 1.208 4300 K HN 0.661 nan 8.250 nan 0.000 0.432 4301 C N 1.252 120.550 119.300 -0.003 0.000 2.871 4301 C HA 0.397 4.857 4.460 0.000 0.000 0.378 4301 C C -1.085 173.902 174.990 -0.005 0.000 1.052 4301 C CA -0.919 58.096 59.018 -0.005 0.000 1.250 4301 C CB 1.342 29.103 27.740 0.034 0.000 1.689 4301 C HN 0.842 nan 8.230 nan 0.000 0.506 4302 E N 1.198 121.388 120.200 -0.017 0.000 2.356 4302 E HA 0.633 4.983 4.350 0.000 0.000 0.275 4302 E C -1.349 175.243 176.600 -0.012 0.000 0.904 4302 E CA -0.580 55.811 56.400 -0.014 0.000 0.757 4302 E CB 2.561 32.247 29.700 -0.023 0.000 1.232 4302 E HN 0.434 nan 8.360 nan 0.000 0.442 4303 V N 1.500 121.411 119.914 -0.005 0.000 2.732 4303 V HA 0.414 4.534 4.120 0.000 0.000 0.310 4303 V C 0.533 176.621 176.094 -0.009 0.000 1.053 4303 V CA -0.080 62.219 62.300 -0.001 0.000 0.957 4303 V CB 1.464 33.293 31.823 0.010 0.000 1.018 4303 V HN 0.957 nan 8.190 nan 0.000 0.452 4304 S N 1.678 117.373 115.700 -0.009 0.000 4.585 4304 S HA 0.281 4.751 4.470 0.000 0.000 0.155 4304 S C 0.173 174.769 174.600 -0.007 0.000 0.954 4304 S CA -0.544 57.650 58.200 -0.010 0.000 1.213 4304 S CB 0.065 63.257 63.200 -0.013 0.000 1.901 4304 S HN 0.592 nan 8.310 nan 0.000 0.805 4305 E N 1.092 121.290 120.200 -0.003 0.000 2.220 4305 E HA 0.461 4.811 4.350 0.000 0.000 0.272 4305 E C -1.297 175.302 176.600 -0.000 0.000 1.099 4305 E CA -0.171 56.230 56.400 0.001 0.000 0.907 4305 E CB 0.380 30.084 29.700 0.007 0.000 1.022 4305 E HN 0.366 nan 8.360 nan 0.000 0.428 4306 C N 2.837 122.132 119.300 -0.009 0.000 2.642 4306 C HA 0.412 4.872 4.460 0.000 0.000 0.344 4306 C C 0.018 174.987 174.990 -0.034 0.000 1.110 4306 C CA -0.709 58.298 59.018 -0.019 0.000 1.298 4306 C CB 1.673 29.397 27.740 -0.027 0.000 1.827 4306 C HN 0.635 nan 8.230 nan 0.000 0.467 4307 T N 1.087 115.629 114.554 -0.019 0.000 2.916 4307 T HA 0.513 4.863 4.350 0.000 0.000 0.292 4307 T C -0.750 173.956 174.700 0.009 0.000 1.064 4307 T CA -0.431 61.672 62.100 0.005 0.000 1.011 4307 T CB 0.711 69.618 68.868 0.065 0.000 1.152 4307 T HN 0.456 nan 8.240 nan 0.000 0.510 4308 Y N 2.316 122.621 120.300 0.009 0.000 2.903 4308 Y HA 0.044 4.594 4.550 0.000 0.000 0.338 4308 Y C 1.865 177.767 175.900 0.004 0.000 1.265 4308 Y CA 0.323 58.428 58.100 0.008 0.000 1.532 4308 Y CB 0.137 38.600 38.460 0.006 0.000 1.293 4308 Y HN 0.741 nan 8.280 nan 0.000 0.609 4316 A N 2.725 125.536 122.820 -0.016 0.000 2.411 4316 A HA 0.409 4.729 4.320 0.000 0.000 0.251 4316 A C 0.447 177.997 177.584 -0.056 0.000 1.317 4316 A CA 0.588 52.620 52.037 -0.009 0.000 0.904 4316 A CB -0.653 18.372 19.000 0.042 0.000 0.993 4316 A HN 1.001 nan 8.150 nan 0.000 0.504 4317 T N 0.164 114.642 114.554 -0.125 0.000 3.177 4317 T HA -0.155 4.195 4.350 0.000 0.000 0.439 4317 T C 0.133 174.718 174.700 -0.193 0.000 0.771 4317 T CA 1.044 63.044 62.100 -0.167 0.000 2.254 4317 T CB -1.648 67.152 68.868 -0.114 0.000 1.667 4317 T HN 0.459 nan 8.240 nan 0.000 0.619 4318 L N 1.536 122.594 121.223 -0.276 0.000 3.029 4318 L HA 0.216 4.556 4.340 0.000 0.000 0.231 4318 L C 1.127 177.527 176.870 -0.785 0.000 1.327 4318 L CA -0.375 54.175 54.840 -0.483 0.000 1.166 4318 L CB 0.084 41.934 42.059 -0.347 0.000 1.532 4318 L HN 0.456 nan 8.230 nan 0.000 0.473 4319 Q N 0.735 120.259 119.800 -0.461 0.000 2.255 4319 Q HA 0.170 4.510 4.340 0.000 0.000 0.280 4319 Q C -0.987 174.836 176.000 -0.294 0.000 1.068 4319 Q CA 0.758 56.376 55.803 -0.308 0.000 0.911 4319 Q CB 0.469 29.122 28.738 -0.142 0.000 1.157 4319 Q HN 0.365 nan 8.270 nan 0.000 0.380 4320 Y N 0.256 120.568 120.300 0.019 0.000 2.675 4320 Y HA 0.664 5.214 4.550 0.000 0.000 0.328 4320 Y C -0.085 175.828 175.900 0.022 0.000 1.092 4320 Y CA -1.414 56.701 58.100 0.025 0.000 1.190 4320 Y CB 1.718 40.199 38.460 0.035 0.000 1.350 4320 Y HN 0.180 nan 8.280 nan 0.000 0.525 4321 V N 1.652 121.697 119.914 0.218 0.000 2.509 4321 V HA 0.407 4.527 4.120 0.000 0.000 0.289 4321 V C -0.961 175.178 176.094 0.075 0.000 1.026 4321 V CA -0.646 61.721 62.300 0.112 0.000 0.872 4321 V CB 1.009 32.879 31.823 0.079 0.000 1.017 4321 V HN 0.816 nan 8.190 nan 0.000 0.436 4322 S N 2.063 117.799 115.700 0.059 0.000 2.720 4322 S HA 0.658 5.128 4.470 0.000 0.000 0.287 4322 S C -1.470 173.141 174.600 0.018 0.000 1.168 4322 S CA -1.047 57.169 58.200 0.028 0.000 0.832 4322 S CB 2.562 65.772 63.200 0.016 0.000 1.166 4322 S HN 0.490 nan 8.310 nan 0.000 0.493 4323 D N 1.349 121.752 120.400 0.005 0.000 2.317 4323 D HA 0.405 5.045 4.640 0.000 0.000 0.234 4323 D C -0.492 175.802 176.300 -0.010 0.000 1.112 4323 D CA 0.075 54.074 54.000 -0.001 0.000 0.840 4323 D CB 0.729 41.527 40.800 -0.003 0.000 1.078 4323 D HN 0.467 nan 8.370 nan 0.000 0.486 4324 R N 1.842 122.333 120.500 -0.016 0.000 1.430 4324 R HA -0.158 4.182 4.340 0.000 0.000 0.404 4324 R C -0.400 175.863 176.300 -0.061 0.000 1.314 4324 R CA 0.441 56.520 56.100 -0.035 0.000 1.171 4324 R CB -0.415 29.866 30.300 -0.033 0.000 3.410 4324 R HN 0.564 nan 8.270 nan 0.000 0.488 4325 E N 0.653 120.792 120.200 -0.101 0.000 2.398 4325 E HA 0.376 4.726 4.350 0.000 0.000 0.263 4325 E C 0.638 177.041 176.600 -0.329 0.000 1.046 4325 E CA 0.732 57.007 56.400 -0.209 0.000 0.908 4325 E CB 0.918 30.461 29.700 -0.263 0.000 0.963 4325 E HN 0.672 nan 8.360 nan 0.000 0.431 4326 G N 1.771 110.304 108.800 -0.445 0.000 1.875 4326 G HA2 0.122 4.082 3.960 0.000 0.000 0.218 4326 G HA3 0.122 4.082 3.960 0.000 0.000 0.218 4326 G C -0.429 174.497 174.900 0.043 0.000 1.648 4326 G CA -0.335 44.599 45.100 -0.278 0.000 0.941 4326 G HN 0.592 nan 8.290 nan 0.000 0.689 4327 Q N -0.636 119.348 119.800 0.306 0.000 1.659 4327 Q HA -0.343 3.997 4.340 0.000 0.000 0.347 4327 Q C 1.039 177.197 176.000 0.263 0.000 0.831 4327 Q CA 2.424 58.392 55.803 0.276 0.000 0.873 4327 Q CB -1.171 27.658 28.738 0.151 0.000 3.305 4327 Q HN 2.538 nan 8.270 nan 0.000 0.659 4328 C N 0.828 120.229 119.300 0.168 0.000 3.055 4328 C HA -0.036 4.425 4.460 0.000 0.000 0.306 4328 C C -2.574 172.505 174.990 0.148 0.000 0.855 4328 C CA -0.297 58.806 59.018 0.142 0.000 2.714 4328 C CB -0.768 27.064 27.740 0.153 0.000 1.521 4328 C HN 0.552 nan 8.230 nan 0.000 0.454 4329 P HA 0.499 nan 4.420 nan 0.000 0.282 4329 P C -0.597 176.790 177.300 0.145 0.000 1.262 4329 P CA 0.217 63.401 63.100 0.140 0.000 0.773 4329 P CB 1.365 33.154 31.700 0.149 0.000 0.879 4330 V N 5.025 125.006 119.914 0.112 0.000 2.638 4330 V HA 0.438 4.558 4.120 0.000 0.000 0.306 4330 V C -0.240 175.771 176.094 -0.138 0.000 1.052 4330 V CA -0.376 61.983 62.300 0.099 0.000 0.885 4330 V CB 1.763 33.752 31.823 0.277 0.000 0.999 4330 V HN 0.688 nan 8.190 nan 0.000 0.424 4331 H N 1.133 120.184 119.070 -0.031 0.000 3.012 4331 H HA 0.474 5.030 4.556 0.000 0.000 0.367 4331 H C -0.214 174.955 175.328 -0.264 0.000 1.211 4331 H CA -0.356 55.589 56.048 -0.171 0.000 1.139 4331 H CB 2.519 32.165 29.762 -0.193 0.000 1.838 4331 H HN 0.742 nan 8.280 nan 0.000 0.550 4332 S N 0.926 116.587 115.700 -0.064 0.000 2.584 4332 S HA 0.128 4.598 4.470 0.000 0.000 0.270 4332 S C 0.443 174.831 174.600 -0.354 0.000 1.346 4332 S CA -0.085 58.036 58.200 -0.131 0.000 1.018 4332 S CB 1.002 64.134 63.200 -0.113 0.000 0.899 4332 S HN 0.726 nan 8.310 nan 0.000 0.542 4333 H N -0.682 118.412 119.070 0.039 0.000 3.535 4333 H HA 0.387 4.943 4.556 0.000 0.000 0.260 4333 H C 0.363 175.719 175.328 0.047 0.000 1.173 4333 H CA -0.130 55.944 56.048 0.044 0.000 1.168 4333 H CB 0.667 30.465 29.762 0.060 0.000 1.568 4333 H HN 0.526 nan 8.280 nan 0.000 0.602 4334 S N 0.279 116.053 115.700 0.123 0.000 2.647 4334 S HA 0.144 4.614 4.470 0.000 0.000 0.284 4334 S C 1.467 176.095 174.600 0.047 0.000 1.134 4334 S CA 0.058 58.333 58.200 0.125 0.000 1.027 4334 S CB 1.244 64.595 63.200 0.252 0.000 1.180 4334 S HN 0.409 nan 8.310 nan 0.000 0.521 4335 S N -0.548 115.195 115.700 0.071 0.000 2.548 4335 S HA 0.246 4.716 4.470 0.000 0.000 0.215 4335 S C 0.385 174.979 174.600 -0.010 0.000 0.976 4335 S CA -0.167 58.054 58.200 0.035 0.000 0.908 4335 S CB 0.042 63.278 63.200 0.059 0.000 0.781 4335 S HN 0.501 nan 8.310 nan 0.000 0.519 4336 T N 1.613 116.121 114.554 -0.077 0.000 2.883 4336 T HA 0.730 5.080 4.350 0.000 0.000 0.296 4336 T C -0.840 173.489 174.700 -0.617 0.000 1.117 4336 T CA -0.016 61.962 62.100 -0.202 0.000 1.006 4336 T CB 1.590 70.463 68.868 0.008 0.000 1.191 4336 T HN 1.181 nan 8.240 nan 0.000 0.508 4337 A N 1.599 124.134 122.820 -0.477 0.000 1.856 4337 A HA 0.053 4.373 4.320 0.000 0.000 0.234 4337 A C 0.133 177.511 177.584 -0.343 0.000 1.328 4337 A CA -0.062 51.675 52.037 -0.500 0.000 0.673 4337 A CB -2.106 16.316 19.000 -0.963 0.000 1.190 4337 A HN 0.781 nan 8.150 nan 0.000 0.248 4338 T N 3.948 118.376 114.554 -0.211 0.000 2.829 4338 T HA 0.633 4.983 4.350 0.000 0.000 0.282 4338 T C 0.922 175.527 174.700 -0.157 0.000 0.990 4338 T CA -0.531 61.474 62.100 -0.160 0.000 1.028 4338 T CB 1.236 70.036 68.868 -0.114 0.000 0.951 4338 T HN 0.617 nan 8.240 nan 0.000 0.460 4339 L N 1.967 123.078 121.223 -0.187 0.000 2.475 4339 L HA 0.224 4.564 4.340 0.000 0.000 0.250 4339 L C 1.829 178.588 176.870 -0.185 0.000 1.224 4339 L CA -0.352 54.343 54.840 -0.243 0.000 0.821 4339 L CB 0.267 42.054 42.059 -0.453 0.000 1.141 4339 L HN 0.731 nan 8.230 nan 0.000 0.494 4340 Q N -0.507 119.193 119.800 -0.166 0.000 2.387 4340 Q HA 0.158 4.498 4.340 0.000 0.000 0.212 4340 Q C -0.135 175.820 176.000 -0.075 0.000 0.925 4340 Q CA 0.473 56.224 55.803 -0.087 0.000 0.901 4340 Q CB 0.785 29.507 28.738 -0.026 0.000 1.020 4340 Q HN 0.608 nan 8.270 nan 0.000 0.545 4341 E N -0.253 119.904 120.200 -0.071 0.000 2.281 4341 E HA 0.240 4.590 4.350 0.000 0.000 0.257 4341 E C 0.186 176.715 176.600 -0.118 0.000 0.971 4341 E CA -0.004 56.413 56.400 0.030 0.000 0.839 4341 E CB 1.880 31.736 29.700 0.260 0.000 1.238 4341 E HN 0.046 nan 8.360 nan 0.000 0.412 4342 S N -0.695 115.033 115.700 0.046 0.000 3.414 4342 S HA 0.070 4.540 4.470 0.000 0.000 0.193 4342 S C 0.687 175.429 174.600 0.236 0.000 0.825 4342 S CA -0.254 57.925 58.200 -0.034 0.000 0.837 4342 S CB -0.138 63.017 63.200 -0.075 0.000 0.940 4342 S HN 0.323 nan 8.310 nan 0.000 0.639 4343 T N 2.853 117.489 114.554 0.137 0.000 2.776 4343 T HA 0.616 4.966 4.350 0.000 0.000 0.292 4343 T C -1.025 173.657 174.700 -0.029 0.000 0.921 4343 T CA -0.083 62.073 62.100 0.093 0.000 1.038 4343 T CB 0.161 69.061 68.868 0.053 0.000 0.910 4343 T HN 0.288 nan 8.240 nan 0.000 0.536 4344 V N 5.671 125.542 119.914 -0.071 0.000 2.524 4344 V HA 0.257 4.377 4.120 0.000 0.000 0.297 4344 V C 0.126 176.090 176.094 -0.215 0.000 1.035 4344 V CA -1.206 60.906 62.300 -0.313 0.000 0.867 4344 V CB 1.183 32.691 31.823 -0.526 0.000 1.004 4344 V HN 0.815 nan 8.190 nan 0.000 0.426 4353 T N 3.551 118.149 114.554 0.074 0.000 3.182 4353 T HA 0.404 4.754 4.350 0.000 0.000 0.274 4353 T C -0.116 174.653 174.700 0.115 0.000 0.997 4353 T CA 0.288 62.429 62.100 0.068 0.000 1.082 4353 T CB 0.092 69.027 68.868 0.112 0.000 1.005 4353 T HN 0.235 nan 8.240 nan 0.000 0.688 4354 V N 4.270 124.174 119.914 -0.016 0.000 2.740 4354 V HA 0.118 4.238 4.120 0.000 0.000 0.303 4354 V C 0.570 176.566 176.094 -0.163 0.000 1.054 4354 V CA -0.224 62.009 62.300 -0.112 0.000 1.106 4354 V CB 0.241 31.960 31.823 -0.174 0.000 0.957 4354 V HN 0.752 nan 8.190 nan 0.000 0.486 4355 H N 4.544 123.381 119.070 -0.389 0.000 2.970 4355 H HA 0.445 5.001 4.556 0.000 0.000 0.315 4355 H C -0.654 174.469 175.328 -0.341 0.000 0.992 4355 H CA -0.152 55.733 56.048 -0.272 0.000 1.363 4355 H CB 1.351 31.015 29.762 -0.162 0.000 1.532 4355 H HN 0.552 nan 8.280 nan 0.000 0.514 4356 F N 0.802 120.759 119.950 0.012 0.000 3.064 4356 F HA 0.495 5.022 4.527 0.000 0.000 0.322 4356 F C 0.150 175.943 175.800 -0.012 0.000 1.463 4356 F CA -0.712 57.285 58.000 -0.004 0.000 1.044 4356 F CB 1.831 40.815 39.000 -0.026 0.000 1.743 4356 F HN 0.463 nan 8.300 nan 0.000 0.423 4357 S N -0.662 115.179 115.700 0.236 0.000 2.680 4357 S HA 0.526 4.996 4.470 0.000 0.000 0.284 4357 S C -1.327 173.287 174.600 0.024 0.000 1.055 4357 S CA -1.008 57.248 58.200 0.094 0.000 0.849 4357 S CB 1.417 64.663 63.200 0.077 0.000 1.068 4357 S HN 0.535 nan 8.310 nan 0.000 0.453 4358 T N 0.403 114.960 114.554 0.005 0.000 2.716 4358 T HA 0.931 5.281 4.350 0.000 0.000 0.286 4358 T C -0.737 173.950 174.700 -0.022 0.000 1.052 4358 T CA -0.477 61.605 62.100 -0.031 0.000 1.024 4358 T CB 1.674 70.522 68.868 -0.034 0.000 1.349 4358 T HN 1.878 nan 8.240 nan 0.000 0.525 4359 A N 1.627 124.425 122.820 -0.037 0.000 3.158 4359 A HA 0.650 4.970 4.320 0.000 0.000 0.302 4359 A C -0.024 177.546 177.584 -0.024 0.000 1.162 4359 A CA -0.643 51.380 52.037 -0.023 0.000 0.824 4359 A CB 0.044 19.032 19.000 -0.021 0.000 1.322 4359 A HN 0.857 nan 8.150 nan 0.000 0.510 4360 S N 1.027 116.730 115.700 0.004 0.000 2.726 4360 S HA 0.841 5.311 4.470 0.000 0.000 0.308 4360 S C -1.303 173.331 174.600 0.058 0.000 1.115 4360 S CA -0.809 57.425 58.200 0.056 0.000 0.965 4360 S CB 1.076 64.385 63.200 0.183 0.000 1.145 4360 S HN 0.323 nan 8.310 nan 0.000 0.532 4361 P HA 0.153 nan 4.420 nan 0.000 0.200 4361 P C 0.334 177.626 177.300 -0.013 0.000 1.198 4361 P CA 1.015 64.128 63.100 0.021 0.000 0.892 4361 P CB 0.105 31.840 31.700 0.059 0.000 0.724 4362 Q N -2.128 117.675 119.800 0.005 0.000 1.977 4362 Q HA 0.353 4.693 4.340 0.000 0.000 0.214 4362 Q C 0.396 176.344 176.000 -0.087 0.000 0.740 4362 Q CA -0.243 55.536 55.803 -0.040 0.000 0.893 4362 Q CB 0.913 29.620 28.738 -0.052 0.000 1.203 4362 Q HN 0.201 nan 8.270 nan 0.000 0.436 4363 A N 1.636 124.368 122.820 -0.146 0.000 2.386 4363 A HA 0.292 4.612 4.320 0.000 0.000 0.248 4363 A C -0.094 177.122 177.584 -0.612 0.000 1.082 4363 A CA -0.206 51.608 52.037 -0.373 0.000 0.789 4363 A CB 0.251 18.970 19.000 -0.469 0.000 1.025 4363 A HN 0.152 nan 8.150 nan 0.000 0.490 4364 N N 0.503 118.887 118.700 -0.527 0.000 2.472 4364 N HA 0.513 5.253 4.740 0.000 0.000 0.277 4364 N C -1.020 174.138 175.510 -0.587 0.000 1.081 4364 N CA 0.438 53.250 53.050 -0.396 0.000 0.973 4364 N CB 0.756 39.131 38.487 -0.187 0.000 1.105 4364 N HN 0.517 nan 8.380 nan 0.000 0.470 4365 F N 0.580 120.539 119.950 0.015 0.000 2.671 4365 F HA 0.582 5.109 4.527 0.000 0.000 0.373 4365 F C 1.057 176.881 175.800 0.041 0.000 1.122 4365 F CA -0.930 57.087 58.000 0.028 0.000 1.082 4365 F CB 0.939 39.955 39.000 0.026 0.000 1.399 4365 F HN 0.119 nan 8.300 nan 0.000 0.509 4366 I N 0.164 120.910 120.570 0.293 0.000 0.000 4366 I HA 0.866 5.036 4.170 0.000 0.000 0.000 4366 I C -0.021 176.219 176.117 0.205 0.000 0.000 4366 I CA -0.832 60.586 61.300 0.197 0.000 0.000 4366 I CB 1.498 39.600 38.000 0.170 0.000 0.000 4366 I HN 0.509 nan 8.210 nan 0.000 0.000 4367 V N -0.385 nan 119.914 nan 0.000 0.000 4367 V HA 0.782 4.902 4.120 0.000 0.000 0.000 4367 V C -0.716 nan 176.094 nan 0.000 0.000 4367 V CA 0.025 62.449 62.300 0.207 0.000 0.000 4367 V CB 1.157 nan 31.823 nan 0.000 0.000 4367 V HN 1.065 nan 8.190 nan 0.000 0.000 4368 S N -1.631 nan 115.700 nan 0.000 0.000 4368 S HA 1.263 5.733 4.470 0.000 0.000 0.000 4368 S C -0.416 nan 174.600 nan 0.000 0.000 4368 S CA 0.303 58.660 58.200 0.261 0.000 0.000 4368 S CB 0.126 nan 63.200 nan 0.000 0.000 4368 S HN 2.944 nan 8.310 nan 0.000 0.000 4369 L N -2.502 nan 121.223 nan 0.000 0.000 4369 L HA 1.027 5.367 4.340 0.000 0.000 0.000 4369 L C 0.155 nan 176.870 nan 0.000 0.000 4369 L CA -0.118 54.954 54.840 0.387 0.000 0.000 4369 L CB -0.178 nan 42.059 nan 0.000 0.000 4369 L HN 3.091 nan 8.230 nan 0.000 0.000 4370 C N -1.754 nan 119.300 nan 0.000 0.000 4370 C HA 1.147 5.607 4.460 0.000 0.000 0.000 4370 C C 0.515 nan 174.990 nan 0.000 0.000 4370 C CA -0.069 58.953 59.018 0.008 0.000 0.000 4370 C CB 0.952 nan 27.740 nan 0.000 0.000 4370 C HN 3.256 nan 8.230 nan 0.000 0.000 4371 G N -0.976 nan 108.800 nan 0.000 0.000 4371 G HA2 1.156 5.116 3.960 0.000 0.000 0.000 4371 G HA3 1.156 5.116 3.960 0.000 0.000 0.000 4371 G C -0.942 nan 174.900 nan 0.000 0.000 4371 G CA 1.271 46.379 45.100 0.014 0.000 0.000 4371 G HN 2.982 nan 8.290 nan 0.000 0.000 4372 K N -2.533 nan 120.400 nan 0.000 0.000 4372 K HA 1.158 5.478 4.320 0.000 0.000 0.000 4372 K C -0.334 nan 176.600 nan 0.000 0.000 4372 K CA 1.019 57.278 56.287 -0.046 0.000 0.000 4372 K CB 0.302 nan 32.500 nan 0.000 0.000 4372 K HN 2.696 nan 8.250 nan 0.000 0.000 4373 K N -1.744 nan 120.400 nan 0.000 0.000 4373 K HA 1.071 5.391 4.320 0.000 0.000 0.000 4373 K C 0.294 nan 176.600 nan 0.000 0.000 4373 K CA 1.025 57.370 56.287 0.097 0.000 0.000 4373 K CB -0.002 nan 32.500 nan 0.000 0.000 4373 K HN 2.803 nan 8.250 nan 0.000 0.000 4374 T N -2.108 nan 114.554 nan 0.000 0.000 4374 T HA 1.088 5.438 4.350 0.000 0.000 0.000 4374 T C 0.442 nan 174.700 nan 0.000 0.000 4374 T CA 0.914 63.088 62.100 0.122 0.000 0.000 4374 T CB 0.084 nan 68.868 nan 0.000 0.000 4374 T HN 2.678 nan 8.240 nan 0.000 0.000 4375 T N -2.138 nan 114.554 nan 0.000 0.000 4375 T HA 0.963 5.313 4.350 0.000 0.000 0.000 4375 T C -0.008 nan 174.700 nan 0.000 0.000 4375 T CA 0.502 62.658 62.100 0.095 0.000 0.000 4375 T CB -0.295 nan 68.868 nan 0.000 0.000 4375 T HN 2.917 nan 8.240 nan 0.000 0.000 4376 C N -1.181 nan 119.300 nan 0.000 0.000 4376 C HA 1.250 5.710 4.460 0.000 0.000 0.000 4376 C C 0.034 nan 174.990 nan 0.000 0.000 4376 C CA 0.634 59.689 59.018 0.061 0.000 0.000 4376 C CB -0.007 nan 27.740 nan 0.000 0.000 4376 C HN 2.761 nan 8.230 nan 0.000 0.000 4377 N N -0.837 nan 118.700 nan 0.000 0.000 4377 N HA 1.160 5.900 4.740 0.000 0.000 0.000 4377 N C -0.596 nan 175.510 nan 0.000 0.000 4377 N CA 1.050 54.107 53.050 0.010 0.000 0.000 4377 N CB 0.388 nan 38.487 nan 0.000 0.000 4377 N HN 2.978 nan 8.380 nan 0.000 0.000 4378 A N -2.643 nan 122.820 nan 0.000 0.000 4378 A HA 1.156 5.476 4.320 0.000 0.000 0.000 4378 A C -0.278 nan 177.584 nan 0.000 0.000 4378 A CA 1.489 53.523 52.037 -0.005 0.000 0.000 4378 A CB -0.487 nan 19.000 nan 0.000 0.000 4378 A HN 2.730 nan 8.150 nan 0.000 0.000 4379 E N -2.023 nan 120.200 nan 0.000 0.000 4379 E HA 0.886 5.236 4.350 0.000 0.000 0.000 4379 E C -0.092 nan 176.600 nan 0.000 0.000 4379 E CA 0.310 56.696 56.400 -0.023 0.000 0.000 4379 E CB -0.059 nan 29.700 nan 0.000 0.000 4379 E HN 2.887 nan 8.360 nan 0.000 0.000 4380 C N 0.000 nan 119.300 nan 0.000 2.653 4380 C HA 0.000 4.460 4.460 0.000 0.000 0.325 4380 C CA 0.000 58.962 59.018 -0.093 0.000 1.963 4380 C CB 0.000 nan 27.740 nan 0.000 2.134 4380 C HN 0.000 nan 8.230 nan 0.000 0.568