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 2e58_1_A DATA FIRST_RESID 2 DATA SEQUENCE KREEYLKNYL ESYLRKKEVS LTEEEFNVIL REFLRFAYNP EESGQEIADT DATA SEQUENCE ADGSKTLIHK TYGEPYHSQT AGAIRESLYK FVRPSRILEK AKERKVIRIL DATA SEQUENCE DVGFGLGYNL AVALKHLWEV NPKLRVEIIS FEKELLKEFP ILPEPYREIH DATA SEQUENCE EFLLERVPEY EGERLSLKVL LGDARKRIKE VENFKADAVF HDAFSPYKNP DATA SEQUENCE ELWTLDFLSL IKERIDEKGY WVSYSSSLSV RKSLLTLGFK VGSSREIXXX DATA SEQUENCE RKGTVASLKA PVPPXEENEV RKLVLSPFAV PXRDEKLDKE PLEILIDYLL DATA SEQUENCE KVYKIS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.627 176.600 0.045 0.000 0.988 2 K CA 0.000 56.299 56.287 0.019 0.000 0.838 2 K CB 0.000 32.517 32.500 0.028 0.000 1.064 3 R N 2.550 123.054 120.500 0.007 0.000 2.136 3 R HA -0.267 4.474 4.340 0.669 0.000 0.242 3 R C 1.473 177.813 176.300 0.067 0.000 1.131 3 R CA 2.666 58.776 56.100 0.016 0.000 0.937 3 R CB -0.111 30.165 30.300 -0.040 0.000 0.863 3 R HN 0.785 nan 8.270 nan 0.000 0.435 4 E N -0.048 120.172 120.200 0.034 0.000 2.097 4 E HA -0.286 4.465 4.350 0.669 0.000 0.196 4 E C 1.879 178.527 176.600 0.080 0.000 1.000 4 E CA 1.878 58.300 56.400 0.037 0.000 0.804 4 E CB -0.085 29.626 29.700 0.019 0.000 0.740 4 E HN 0.571 nan 8.360 nan 0.000 0.454 5 E N -0.877 119.382 120.200 0.097 0.000 2.112 5 E HA -0.189 4.562 4.350 0.669 0.000 0.190 5 E C 1.984 178.674 176.600 0.149 0.000 0.979 5 E CA 0.704 57.171 56.400 0.110 0.000 0.814 5 E CB -0.253 29.505 29.700 0.095 0.000 0.762 5 E HN 0.376 nan 8.360 nan 0.000 0.460 6 Y N 1.371 121.713 120.300 0.071 0.000 2.114 6 Y HA -0.202 4.748 4.550 0.668 0.000 0.284 6 Y C 1.940 177.948 175.900 0.179 0.000 1.143 6 Y CA 1.761 59.924 58.100 0.105 0.000 1.135 6 Y CB -0.241 38.254 38.460 0.059 0.000 0.980 6 Y HN 0.016 nan 8.280 nan 0.000 0.499 7 L N 0.434 121.779 121.223 0.203 0.000 2.083 7 L HA -0.232 4.509 4.340 0.669 0.000 0.209 7 L C 2.613 179.668 176.870 0.308 0.000 1.083 7 L CA 1.930 56.889 54.840 0.199 0.000 0.752 7 L CB -0.608 41.453 42.059 0.004 0.000 0.899 7 L HN 0.203 nan 8.230 nan 0.000 0.433 8 K N 0.201 120.724 120.400 0.205 0.000 2.097 8 K HA -0.153 4.568 4.320 0.669 0.000 0.205 8 K C 1.800 178.517 176.600 0.195 0.000 1.050 8 K CA 1.347 57.765 56.287 0.218 0.000 0.938 8 K CB 0.085 32.683 32.500 0.164 0.000 0.718 8 K HN 0.290 nan 8.250 nan 0.000 0.442 9 N N -0.072 118.696 118.700 0.113 0.000 2.300 9 N HA -0.145 4.997 4.740 0.669 0.000 0.179 9 N C 1.488 177.020 175.510 0.036 0.000 1.016 9 N CA 0.797 53.881 53.050 0.056 0.000 0.876 9 N CB -0.327 38.163 38.487 0.006 0.000 0.979 9 N HN 0.287 nan 8.380 nan 0.000 0.432 10 Y N 1.344 121.578 120.300 -0.110 0.000 2.145 10 Y HA -0.157 4.796 4.550 0.672 0.000 0.286 10 Y C 2.262 178.185 175.900 0.039 0.000 1.145 10 Y CA 1.033 59.075 58.100 -0.098 0.000 1.148 10 Y CB -0.261 38.117 38.460 -0.136 0.000 0.981 10 Y HN -0.030 nan 8.280 nan 0.000 0.507 11 L N 0.783 122.198 121.223 0.322 0.000 1.976 11 L HA -0.219 4.523 4.340 0.669 0.000 0.209 11 L C 2.112 179.089 176.870 0.178 0.000 1.071 11 L CA 2.238 57.180 54.840 0.169 0.000 0.746 11 L CB -0.989 41.151 42.059 0.134 0.000 0.890 11 L HN 0.291 nan 8.230 nan 0.000 0.432 12 E N -0.825 119.494 120.200 0.198 0.000 2.097 12 E HA -0.273 4.478 4.350 0.669 0.000 0.196 12 E C 2.254 178.873 176.600 0.032 0.000 1.000 12 E CA 1.495 57.970 56.400 0.125 0.000 0.804 12 E CB -0.348 29.399 29.700 0.078 0.000 0.740 12 E HN 0.626 nan 8.360 nan 0.000 0.454 13 S N 0.054 115.755 115.700 0.002 0.000 2.370 13 S HA -0.223 4.648 4.470 0.669 0.000 0.226 13 S C 1.961 176.530 174.600 -0.051 0.000 1.033 13 S CA 1.183 59.348 58.200 -0.058 0.000 1.011 13 S CB -0.313 62.812 63.200 -0.126 0.000 0.852 13 S HN 0.412 nan 8.310 nan 0.000 0.457 14 Y N 1.833 122.029 120.300 -0.172 0.000 2.242 14 Y HA 0.092 5.045 4.550 0.672 0.000 0.291 14 Y C 1.878 177.733 175.900 -0.075 0.000 1.137 14 Y CA 1.500 59.512 58.100 -0.147 0.000 1.181 14 Y CB -0.340 38.033 38.460 -0.145 0.000 0.989 14 Y HN 0.264 nan 8.280 nan 0.000 0.527 15 L N -0.004 121.181 121.223 -0.064 0.000 2.141 15 L HA -0.164 4.577 4.340 0.669 0.000 0.209 15 L C 2.730 179.509 176.870 -0.152 0.000 1.094 15 L CA 1.426 56.193 54.840 -0.122 0.000 0.763 15 L CB -0.602 41.470 42.059 0.022 0.000 0.908 15 L HN 0.159 nan 8.230 nan 0.000 0.437 16 R N 1.445 121.874 120.500 -0.119 0.000 2.057 16 R HA -0.196 4.546 4.340 0.669 0.000 0.229 16 R C 2.315 178.533 176.300 -0.136 0.000 1.136 16 R CA 1.763 57.797 56.100 -0.110 0.000 0.952 16 R CB -0.198 30.051 30.300 -0.086 0.000 0.848 16 R HN 0.236 nan 8.270 nan 0.000 0.430 17 K N 0.550 120.854 120.400 -0.159 0.000 2.044 17 K HA -0.152 4.569 4.320 0.669 0.000 0.210 17 K C 1.586 178.058 176.600 -0.214 0.000 1.049 17 K CA 1.650 57.838 56.287 -0.166 0.000 0.927 17 K CB 0.021 32.425 32.500 -0.160 0.000 0.713 17 K HN -0.003 nan 8.250 nan 0.000 0.443 18 K N 0.985 121.175 120.400 -0.349 0.000 2.487 18 K HA -0.023 4.698 4.320 0.669 0.000 0.192 18 K C -0.305 176.178 176.600 -0.195 0.000 1.027 18 K CA 0.576 56.663 56.287 -0.332 0.000 1.054 18 K CB 0.063 32.223 32.500 -0.566 0.000 0.824 18 K HN 0.338 nan 8.250 nan 0.000 0.510 19 E N 0.269 120.375 120.200 -0.156 0.000 2.440 19 E HA -0.176 4.575 4.350 0.669 0.000 0.246 19 E C -0.630 175.918 176.600 -0.087 0.000 1.165 19 E CA 0.127 56.465 56.400 -0.103 0.000 0.726 19 E CB -1.730 27.921 29.700 -0.081 0.000 1.271 19 E HN -0.041 nan 8.360 nan 0.000 0.397 20 V N 0.592 120.450 119.914 -0.093 0.000 2.732 20 V HA 0.277 4.799 4.120 0.669 0.000 0.297 20 V C 0.654 176.726 176.094 -0.038 0.000 1.060 20 V CA -0.049 62.216 62.300 -0.057 0.000 1.038 20 V CB 1.798 33.595 31.823 -0.044 0.000 1.003 20 V HN 0.224 nan 8.190 nan 0.000 0.481 21 S N 4.958 120.645 115.700 -0.023 0.000 2.498 21 S HA 0.806 5.678 4.470 0.669 0.000 0.317 21 S C -0.853 173.747 174.600 0.000 0.000 1.090 21 S CA -0.674 57.515 58.200 -0.018 0.000 1.089 21 S CB 0.290 63.478 63.200 -0.021 0.000 0.997 21 S HN 0.688 nan 8.310 nan 0.000 0.470 22 L N 2.152 123.381 121.223 0.010 0.000 2.415 22 L HA 0.811 5.552 4.340 0.669 0.000 0.256 22 L C 0.080 176.968 176.870 0.030 0.000 1.010 22 L CA -1.158 53.701 54.840 0.032 0.000 0.826 22 L CB 1.455 43.556 42.059 0.069 0.000 1.405 22 L HN 0.567 nan 8.230 nan 0.000 0.410 23 T N -3.119 111.456 114.554 0.036 0.000 2.754 23 T HA 0.178 4.930 4.350 0.669 0.000 0.286 23 T C 0.810 175.547 174.700 0.063 0.000 0.997 23 T CA 0.366 62.484 62.100 0.031 0.000 0.982 23 T CB 1.555 70.437 68.868 0.024 0.000 1.027 23 T HN 0.877 nan 8.240 nan 0.000 0.529 24 E N 0.262 120.494 120.200 0.054 0.000 2.051 24 E HA -0.158 4.593 4.350 0.669 0.000 0.192 24 E C 2.043 178.710 176.600 0.111 0.000 0.991 24 E CA 1.811 58.267 56.400 0.093 0.000 0.799 24 E CB -0.439 29.294 29.700 0.056 0.000 0.748 24 E HN 0.871 nan 8.360 nan 0.000 0.449 25 E N 0.532 120.764 120.200 0.054 0.000 2.070 25 E HA -0.256 4.495 4.350 0.669 0.000 0.197 25 E C 1.888 178.487 176.600 -0.001 0.000 1.004 25 E CA 2.016 58.428 56.400 0.021 0.000 0.805 25 E CB -0.129 29.576 29.700 0.008 0.000 0.744 25 E HN 0.429 nan 8.360 nan 0.000 0.451 26 E N -0.609 119.603 120.200 0.020 0.000 2.085 26 E HA -0.206 4.545 4.350 0.669 0.000 0.194 26 E C 1.956 178.554 176.600 -0.003 0.000 0.994 26 E CA 1.147 57.546 56.400 -0.001 0.000 0.801 26 E CB -0.350 29.372 29.700 0.037 0.000 0.743 26 E HN 0.329 nan 8.360 nan 0.000 0.453 27 F N 2.322 122.245 119.950 -0.046 0.000 2.102 27 F HA -0.199 4.730 4.527 0.670 0.000 0.298 27 F C 1.648 177.419 175.800 -0.048 0.000 1.105 27 F CA 1.770 59.747 58.000 -0.039 0.000 1.239 27 F CB -0.380 38.605 39.000 -0.025 0.000 0.991 27 F HN -0.061 nan 8.300 nan 0.000 0.474 28 N N -0.199 118.424 118.700 -0.128 0.000 2.036 28 N HA -0.217 4.924 4.740 0.669 0.000 0.195 28 N C 1.852 177.191 175.510 -0.285 0.000 1.037 28 N CA 1.774 54.705 53.050 -0.199 0.000 0.855 28 N CB -0.358 38.100 38.487 -0.050 0.000 1.033 28 N HN 0.173 nan 8.380 nan 0.000 0.423 29 V N 1.906 121.658 119.914 -0.271 0.000 2.261 29 V HA -0.222 4.299 4.120 0.669 0.000 0.246 29 V C 2.226 178.064 176.094 -0.427 0.000 1.047 29 V CA 1.323 63.396 62.300 -0.379 0.000 1.015 29 V CB -0.535 30.989 31.823 -0.498 0.000 0.642 29 V HN 0.314 nan 8.190 nan 0.000 0.446 30 I N -0.288 120.053 120.570 -0.382 0.000 2.163 30 I HA -0.230 4.341 4.170 0.669 0.000 0.243 30 I C 2.440 178.421 176.117 -0.226 0.000 1.085 30 I CA 1.713 62.856 61.300 -0.261 0.000 1.347 30 I CB -1.275 36.615 38.000 -0.184 0.000 1.044 30 I HN 0.340 nan 8.210 nan 0.000 0.408 31 L N 1.172 122.146 121.223 -0.416 0.000 1.994 31 L HA -0.180 4.561 4.340 0.669 0.000 0.208 31 L C 2.798 179.584 176.870 -0.141 0.000 1.071 31 L CA 1.846 56.505 54.840 -0.302 0.000 0.745 31 L CB -0.867 40.861 42.059 -0.551 0.000 0.892 31 L HN 0.128 nan 8.230 nan 0.000 0.431 32 R N -0.757 119.620 120.500 -0.205 0.000 2.096 32 R HA -0.195 4.546 4.340 0.669 0.000 0.240 32 R C 2.062 178.246 176.300 -0.194 0.000 1.139 32 R CA 1.882 57.879 56.100 -0.172 0.000 0.952 32 R CB -0.137 30.055 30.300 -0.180 0.000 0.854 32 R HN 0.446 nan 8.270 nan 0.000 0.436 33 E N -0.170 119.909 120.200 -0.202 0.000 2.112 33 E HA -0.153 4.598 4.350 0.669 0.000 0.190 33 E C 1.659 178.167 176.600 -0.154 0.000 0.979 33 E CA 0.662 56.889 56.400 -0.287 0.000 0.814 33 E CB -0.457 29.208 29.700 -0.059 0.000 0.762 33 E HN 0.295 nan 8.360 nan 0.000 0.460 34 F N 1.758 121.632 119.950 -0.127 0.000 2.095 34 F HA -0.153 4.775 4.527 0.668 0.000 0.298 34 F C 2.077 177.847 175.800 -0.050 0.000 1.104 34 F CA 1.138 59.116 58.000 -0.037 0.000 1.232 34 F CB -0.429 38.555 39.000 -0.027 0.000 0.987 34 F HN -0.075 nan 8.300 nan 0.000 0.475 35 L N -0.073 121.073 121.223 -0.129 0.000 2.083 35 L HA -0.212 4.529 4.340 0.669 0.000 0.209 35 L C 2.684 179.433 176.870 -0.201 0.000 1.083 35 L CA 1.788 56.505 54.840 -0.204 0.000 0.752 35 L CB -0.649 41.344 42.059 -0.110 0.000 0.899 35 L HN 0.140 nan 8.230 nan 0.000 0.433 36 R N -0.012 120.337 120.500 -0.251 0.000 2.090 36 R HA -0.105 4.636 4.340 0.669 0.000 0.228 36 R C 2.039 178.238 176.300 -0.169 0.000 1.110 36 R CA 1.420 57.346 56.100 -0.291 0.000 0.973 36 R CB -0.191 29.808 30.300 -0.502 0.000 0.869 36 R HN 0.245 nan 8.270 nan 0.000 0.440 37 F N 0.715 120.639 119.950 -0.044 0.000 2.619 37 F HA 0.359 5.290 4.527 0.674 0.000 0.293 37 F C 1.317 177.094 175.800 -0.039 0.000 1.119 37 F CA -0.553 57.428 58.000 -0.033 0.000 1.445 37 F CB 0.213 39.092 39.000 -0.202 0.000 1.119 37 F HN 0.091 nan 8.300 nan 0.000 0.573 38 A N 0.857 123.665 122.820 -0.020 0.000 2.346 38 A HA 0.216 4.938 4.320 0.669 0.000 0.252 38 A C 0.034 177.661 177.584 0.072 0.000 1.089 38 A CA -0.551 51.418 52.037 -0.113 0.000 0.797 38 A CB -0.176 18.475 19.000 -0.581 0.000 1.047 38 A HN 0.485 nan 8.150 nan 0.000 0.494 39 Y N -0.161 120.079 120.300 -0.101 0.000 2.677 39 Y HA 0.456 5.405 4.550 0.664 0.000 0.428 39 Y C -0.094 175.716 175.900 -0.150 0.000 1.390 39 Y CA -1.223 56.818 58.100 -0.097 0.000 1.815 39 Y CB 0.584 38.976 38.460 -0.113 0.000 1.738 39 Y HN 0.514 nan 8.280 nan 0.000 0.662 40 N N 1.160 119.631 118.700 -0.382 0.000 2.851 40 N HA 0.237 5.378 4.740 0.669 0.000 0.248 40 N C -2.596 172.469 175.510 -0.743 0.000 1.221 40 N CA -1.513 51.273 53.050 -0.440 0.000 0.847 40 N CB 1.316 39.640 38.487 -0.272 0.000 1.150 40 N HN 0.378 nan 8.380 nan 0.000 0.507 41 P HA -0.164 nan 4.420 nan 0.000 0.216 41 P C 0.655 177.635 177.300 -0.535 0.000 1.150 41 P CA 1.481 64.167 63.100 -0.690 0.000 0.843 41 P CB 0.358 31.780 31.700 -0.463 0.000 0.787 42 E N -1.019 118.901 120.200 -0.467 0.000 2.511 42 E HA -0.016 4.735 4.350 0.669 0.000 0.196 42 E C 0.497 176.942 176.600 -0.259 0.000 1.066 42 E CA 0.646 56.838 56.400 -0.347 0.000 0.871 42 E CB -0.689 28.845 29.700 -0.277 0.000 0.863 42 E HN 0.335 nan 8.360 nan 0.000 0.520 43 E N 0.348 120.374 120.200 -0.291 0.000 2.249 43 E HA 0.613 5.365 4.350 0.669 0.000 0.263 43 E C -0.152 176.322 176.600 -0.210 0.000 0.950 43 E CA -0.565 55.702 56.400 -0.222 0.000 0.827 43 E CB 1.887 31.464 29.700 -0.205 0.000 1.220 43 E HN 0.132 nan 8.360 nan 0.000 0.411 44 S N -1.358 114.247 115.700 -0.158 0.000 2.636 44 S HA 0.801 5.672 4.470 0.669 0.000 0.268 44 S C 0.112 174.605 174.600 -0.178 0.000 1.159 44 S CA -0.278 57.836 58.200 -0.143 0.000 0.815 44 S CB 1.564 64.699 63.200 -0.107 0.000 1.130 44 S HN 0.984 nan 8.310 nan 0.000 0.471 45 G N 0.265 108.924 108.800 -0.235 0.000 2.757 45 G HA2 0.280 4.641 3.960 0.669 0.000 0.638 45 G HA3 0.280 4.641 3.960 0.669 0.000 0.638 45 G C -1.583 173.145 174.900 -0.287 0.000 1.344 45 G CA -0.247 44.722 45.100 -0.219 0.000 0.855 45 G HN 1.060 nan 8.290 nan 0.000 0.537 46 Q N -0.294 119.404 119.800 -0.171 0.000 2.421 46 Q HA 0.665 5.407 4.340 0.669 0.000 0.280 46 Q C -0.707 175.259 176.000 -0.057 0.000 1.085 46 Q CA -0.654 55.089 55.803 -0.101 0.000 0.807 46 Q CB 2.260 30.953 28.738 -0.074 0.000 1.405 46 Q HN 0.686 nan 8.270 nan 0.000 0.419 47 E N 1.014 121.206 120.200 -0.014 0.000 2.199 47 E HA 0.419 5.171 4.350 0.669 0.000 0.265 47 E C -0.764 175.839 176.600 0.004 0.000 0.882 47 E CA -0.698 55.697 56.400 -0.009 0.000 0.759 47 E CB 2.513 32.216 29.700 0.004 0.000 1.148 47 E HN 0.526 nan 8.360 nan 0.000 0.412 48 I N 2.249 122.815 120.570 -0.008 0.000 2.813 48 I HA 0.265 4.836 4.170 0.669 0.000 0.287 48 I C -0.558 175.573 176.117 0.023 0.000 1.196 48 I CA 0.371 61.672 61.300 0.001 0.000 1.421 48 I CB 0.327 38.326 38.000 -0.001 0.000 1.365 48 I HN 0.683 nan 8.210 nan 0.000 0.591 49 A N 6.084 128.927 122.820 0.039 0.000 2.609 49 A HA 0.525 5.246 4.320 0.669 0.000 0.291 49 A C -1.515 176.102 177.584 0.055 0.000 1.096 49 A CA -0.830 51.236 52.037 0.048 0.000 0.684 49 A CB 1.167 20.205 19.000 0.064 0.000 1.282 49 A HN 0.665 nan 8.150 nan 0.000 0.412 50 D N 0.428 120.858 120.400 0.049 0.000 2.340 50 D HA 0.634 5.675 4.640 0.669 0.000 0.251 50 D C -0.337 175.997 176.300 0.056 0.000 1.080 50 D CA 0.354 54.383 54.000 0.049 0.000 0.971 50 D CB 1.716 42.538 40.800 0.036 0.000 1.137 50 D HN 0.374 nan 8.370 nan 0.000 0.475 51 T N -0.383 114.203 114.554 0.053 0.000 2.916 51 T HA 0.476 5.227 4.350 0.669 0.000 0.292 51 T C 0.985 175.708 174.700 0.039 0.000 1.055 51 T CA -0.435 61.698 62.100 0.055 0.000 1.009 51 T CB 1.861 70.770 68.868 0.068 0.000 1.118 51 T HN 0.286 nan 8.240 nan 0.000 0.497 52 A N 1.516 124.359 122.820 0.038 0.000 1.902 52 A HA -0.079 4.642 4.320 0.669 0.000 0.217 52 A C 1.631 179.231 177.584 0.027 0.000 1.181 52 A CA 2.218 54.273 52.037 0.030 0.000 0.623 52 A CB -0.711 18.307 19.000 0.031 0.000 0.818 52 A HN 0.909 nan 8.150 nan 0.000 0.443 53 D N -2.217 118.198 120.400 0.025 0.000 2.378 53 D HA 0.281 5.322 4.640 0.669 0.000 0.227 53 D C 1.143 177.449 176.300 0.009 0.000 1.012 53 D CA 1.124 55.135 54.000 0.018 0.000 0.905 53 D CB -0.452 40.355 40.800 0.010 0.000 0.895 53 D HN 0.783 nan 8.370 nan 0.000 0.532 54 G N -0.421 108.386 108.800 0.012 0.000 2.234 54 G HA2 -0.292 4.069 3.960 0.669 0.000 0.235 54 G HA3 -0.292 4.069 3.960 0.669 0.000 0.235 54 G C 0.533 175.435 174.900 0.004 0.000 0.997 54 G CA 0.330 45.436 45.100 0.010 0.000 0.623 54 G HN 0.854 nan 8.290 nan 0.000 0.514 55 S N 0.324 116.014 115.700 -0.016 0.000 2.655 55 S HA 0.762 5.633 4.470 0.669 0.000 0.265 55 S C 0.215 174.831 174.600 0.026 0.000 1.240 55 S CA -0.259 57.920 58.200 -0.035 0.000 0.986 55 S CB 1.875 64.985 63.200 -0.150 0.000 0.985 55 S HN 0.342 nan 8.310 nan 0.000 0.562 56 K N -0.081 120.359 120.400 0.067 0.000 2.211 56 K HA 0.729 5.451 4.320 0.669 0.000 0.237 56 K C -0.046 176.670 176.600 0.194 0.000 1.002 56 K CA -0.529 55.826 56.287 0.113 0.000 0.885 56 K CB 1.573 34.134 32.500 0.102 0.000 1.136 56 K HN 0.803 nan 8.250 nan 0.000 0.448 57 T N -0.401 114.230 114.554 0.129 0.000 2.731 57 T HA 0.648 5.400 4.350 0.669 0.000 0.300 57 T C -1.560 173.162 174.700 0.037 0.000 1.283 57 T CA -0.671 61.488 62.100 0.099 0.000 1.005 57 T CB 0.869 69.837 68.868 0.166 0.000 1.420 57 T HN 0.336 nan 8.240 nan 0.000 0.503 58 L N 1.629 122.860 121.223 0.013 0.000 2.333 58 L HA 0.680 5.422 4.340 0.669 0.000 0.263 58 L C -0.869 176.162 176.870 0.269 0.000 1.014 58 L CA -1.345 53.511 54.840 0.026 0.000 0.820 58 L CB 1.989 43.917 42.059 -0.218 0.000 1.352 58 L HN 0.488 nan 8.230 nan 0.000 0.421 59 I N 1.056 121.758 120.570 0.221 0.000 2.378 59 I HA 0.241 4.812 4.170 0.669 0.000 0.291 59 I C -0.168 176.120 176.117 0.285 0.000 0.992 59 I CA -0.357 61.100 61.300 0.262 0.000 1.154 59 I CB 1.217 39.302 38.000 0.141 0.000 1.315 59 I HN 0.512 nan 8.210 nan 0.000 0.448 60 H N 6.525 125.749 119.070 0.256 0.000 2.761 60 H HA 0.207 5.166 4.556 0.671 0.000 0.284 60 H C 0.768 176.094 175.328 -0.003 0.000 1.105 60 H CA 0.052 56.195 56.048 0.159 0.000 1.352 60 H CB 0.952 30.745 29.762 0.052 0.000 1.423 60 H HN 0.514 nan 8.280 nan 0.000 0.464 61 K N 2.019 122.434 120.400 0.025 0.000 2.173 61 K HA -0.146 4.575 4.320 0.669 0.000 0.207 61 K C 1.705 178.286 176.600 -0.031 0.000 1.046 61 K CA 2.143 58.421 56.287 -0.015 0.000 0.929 61 K CB 0.310 32.757 32.500 -0.089 0.000 0.720 61 K HN 0.510 nan 8.250 nan 0.000 0.453 62 T N -0.064 114.529 114.554 0.066 0.000 2.701 62 T HA -0.116 4.636 4.350 0.669 0.000 0.263 62 T C 1.490 175.914 174.700 -0.460 0.000 1.040 62 T CA 1.329 63.252 62.100 -0.295 0.000 1.147 62 T CB -0.319 68.317 68.868 -0.387 0.000 0.865 62 T HN 0.230 nan 8.240 nan 0.000 0.426 63 Y N 0.934 121.084 120.300 -0.249 0.000 2.544 63 Y HA 0.334 5.309 4.550 0.709 0.000 0.286 63 Y C 1.968 177.787 175.900 -0.134 0.000 1.141 63 Y CA -0.012 57.941 58.100 -0.246 0.000 1.299 63 Y CB -0.341 37.625 38.460 -0.824 0.000 1.030 63 Y HN 0.358 nan 8.280 nan 0.000 0.543 64 G N 0.872 109.683 108.800 0.019 0.000 2.221 64 G HA2 -0.257 4.105 3.960 0.669 0.000 0.265 64 G HA3 -0.257 4.105 3.960 0.669 0.000 0.265 64 G C -0.251 174.692 174.900 0.072 0.000 1.041 64 G CA 0.395 45.519 45.100 0.041 0.000 0.807 64 G HN 0.443 nan 8.290 nan 0.000 0.502 65 E N -0.780 119.466 120.200 0.076 0.000 2.446 65 E HA 0.519 5.270 4.350 0.669 0.000 0.276 65 E C -3.019 173.735 176.600 0.257 0.000 0.969 65 E CA -2.305 54.186 56.400 0.152 0.000 0.800 65 E CB 2.400 32.234 29.700 0.224 0.000 1.341 65 E HN 0.124 nan 8.360 nan 0.000 0.460 66 P HA 0.151 nan 4.420 nan 0.000 0.282 66 P C -0.321 177.189 177.300 0.351 0.000 1.259 66 P CA -0.299 62.983 63.100 0.302 0.000 0.826 66 P CB 0.508 32.313 31.700 0.174 0.000 1.064 67 Y N -0.799 119.616 120.300 0.192 0.000 2.314 67 Y HA -0.015 4.942 4.550 0.678 0.000 0.293 67 Y C 1.013 176.943 175.900 0.048 0.000 1.129 67 Y CA 1.716 59.860 58.100 0.073 0.000 1.201 67 Y CB -0.264 38.217 38.460 0.034 0.000 0.999 67 Y HN 0.426 nan 8.280 nan 0.000 0.541 68 H N -2.649 116.463 119.070 0.071 0.000 2.961 68 H HA 0.297 5.342 4.556 0.815 0.000 0.371 68 H C -0.570 174.757 175.328 -0.001 0.000 1.190 68 H CA -1.283 54.764 56.048 -0.003 0.000 1.138 68 H CB 1.591 31.391 29.762 0.064 0.000 1.816 68 H HN -0.236 nan 8.280 nan 0.000 0.551 69 S N 1.184 116.874 115.700 -0.018 0.000 2.544 69 S HA -0.059 4.813 4.470 0.669 0.000 0.290 69 S C 0.912 175.548 174.600 0.060 0.000 1.276 69 S CA 0.123 58.316 58.200 -0.012 0.000 1.075 69 S CB 0.459 63.633 63.200 -0.043 0.000 0.849 69 S HN 0.692 nan 8.310 nan 0.000 0.494 70 Q N 3.034 122.865 119.800 0.053 0.000 2.137 70 Q HA -0.059 4.682 4.340 0.669 0.000 0.198 70 Q C 2.117 178.143 176.000 0.044 0.000 0.960 70 Q CA 1.665 57.504 55.803 0.060 0.000 0.847 70 Q CB -0.334 28.438 28.738 0.056 0.000 0.915 70 Q HN 0.819 nan 8.270 nan 0.000 0.448 71 T N 1.061 115.634 114.554 0.031 0.000 2.652 71 T HA -0.177 4.574 4.350 0.669 0.000 0.267 71 T C 1.896 176.613 174.700 0.028 0.000 1.039 71 T CA 1.497 63.611 62.100 0.024 0.000 1.153 71 T CB -0.242 68.634 68.868 0.012 0.000 0.863 71 T HN 0.383 nan 8.240 nan 0.000 0.428 72 A N 0.412 123.252 122.820 0.033 0.000 1.975 72 A HA 0.528 5.250 4.320 0.669 0.000 0.215 72 A C 1.290 178.911 177.584 0.062 0.000 1.170 72 A CA 0.877 52.942 52.037 0.047 0.000 0.656 72 A CB -0.539 18.491 19.000 0.050 0.000 0.821 72 A HN 0.965 nan 8.150 nan 0.000 0.449 73 G N -2.710 106.129 108.800 0.064 0.000 2.906 73 G HA2 0.343 4.704 3.960 0.669 0.000 0.686 73 G HA3 0.343 4.704 3.960 0.669 0.000 0.686 73 G C 0.570 175.518 174.900 0.081 0.000 1.170 73 G CA -0.048 45.086 45.100 0.057 0.000 0.775 73 G HN 1.208 nan 8.290 nan 0.000 0.630 74 A N 1.596 124.461 122.820 0.076 0.000 1.883 74 A HA 0.042 4.763 4.320 0.669 0.000 0.217 74 A C 2.517 180.080 177.584 -0.035 0.000 1.186 74 A CA 2.255 54.360 52.037 0.113 0.000 0.624 74 A CB -0.389 18.665 19.000 0.091 0.000 0.822 74 A HN 1.124 nan 8.150 nan 0.000 0.444 75 I N -1.130 119.310 120.570 -0.218 0.000 2.202 75 I HA -0.249 4.323 4.170 0.669 0.000 0.242 75 I C 2.773 178.745 176.117 -0.241 0.000 1.091 75 I CA 1.415 62.494 61.300 -0.369 0.000 1.368 75 I CB -0.361 37.371 38.000 -0.446 0.000 1.058 75 I HN 0.256 nan 8.210 nan 0.000 0.410 76 R N 0.382 120.816 120.500 -0.109 0.000 2.096 76 R HA -0.200 4.541 4.340 0.669 0.000 0.235 76 R C 2.264 178.582 176.300 0.031 0.000 1.127 76 R CA 1.463 57.541 56.100 -0.037 0.000 0.968 76 R CB -0.281 30.108 30.300 0.148 0.000 0.861 76 R HN 0.448 nan 8.270 nan 0.000 0.440 77 E N 0.348 120.605 120.200 0.096 0.000 2.028 77 E HA -0.145 4.606 4.350 0.669 0.000 0.191 77 E C 1.753 178.464 176.600 0.186 0.000 0.988 77 E CA 1.433 57.926 56.400 0.155 0.000 0.799 77 E CB 0.138 29.951 29.700 0.189 0.000 0.755 77 E HN 0.164 nan 8.360 nan 0.000 0.447 78 S N 1.074 116.881 115.700 0.179 0.000 2.359 78 S HA -0.219 4.652 4.470 0.669 0.000 0.223 78 S C 1.937 176.502 174.600 -0.059 0.000 1.039 78 S CA 1.376 59.635 58.200 0.097 0.000 1.042 78 S CB -0.431 62.684 63.200 -0.141 0.000 0.915 78 S HN 0.260 nan 8.310 nan 0.000 0.439 79 L N 0.155 121.232 121.223 -0.243 0.000 2.056 79 L HA -0.014 4.727 4.340 0.669 0.000 0.207 79 L C 1.847 178.477 176.870 -0.400 0.000 1.078 79 L CA 1.708 56.288 54.840 -0.434 0.000 0.749 79 L CB -0.448 41.184 42.059 -0.712 0.000 0.901 79 L HN 0.376 nan 8.230 nan 0.000 0.433 80 Y N -1.712 118.550 120.300 -0.062 0.000 2.510 80 Y HA 0.067 5.015 4.550 0.664 0.000 0.273 80 Y C 1.940 177.773 175.900 -0.112 0.000 1.119 80 Y CA -0.078 57.975 58.100 -0.078 0.000 1.286 80 Y CB 0.274 38.699 38.460 -0.058 0.000 1.061 80 Y HN 0.011 nan 8.280 nan 0.000 0.542 81 K N -1.215 119.174 120.400 -0.019 0.000 2.367 81 K HA 0.192 4.913 4.320 0.669 0.000 0.195 81 K C 0.299 176.542 176.600 -0.595 0.000 1.060 81 K CA 0.484 56.611 56.287 -0.267 0.000 1.022 81 K CB 0.372 32.694 32.500 -0.297 0.000 0.894 81 K HN 0.284 nan 8.250 nan 0.000 0.540 82 F N -0.728 119.092 119.950 -0.217 0.000 2.362 82 F HA 0.027 4.750 4.527 0.326 0.000 0.264 82 F C 2.100 177.693 175.800 -0.344 0.000 0.905 82 F CA -0.104 57.657 58.000 -0.398 0.000 1.142 82 F CB -0.436 38.092 39.000 -0.786 0.000 1.250 82 F HN -0.388 nan 8.300 nan 0.000 0.771 83 V N 1.347 121.172 119.914 -0.150 0.000 2.220 83 V HA -0.256 4.265 4.120 0.669 0.000 0.246 83 V C 2.553 178.624 176.094 -0.039 0.000 1.049 83 V CA 1.890 64.152 62.300 -0.063 0.000 1.003 83 V CB -0.643 31.104 31.823 -0.128 0.000 0.634 83 V HN 0.218 nan 8.190 nan 0.000 0.444 84 R N 0.130 120.571 120.500 -0.099 0.000 2.097 84 R HA -0.157 4.584 4.340 0.669 0.000 0.236 84 R C 0.547 176.805 176.300 -0.070 0.000 1.135 84 R CA 2.330 58.389 56.100 -0.068 0.000 0.934 84 R CB -2.567 27.730 30.300 -0.005 0.000 0.846 84 R HN 0.448 nan 8.270 nan 0.000 0.431 85 P HA -0.132 nan 4.420 nan 0.000 0.216 85 P C 1.355 178.541 177.300 -0.191 0.000 1.150 85 P CA 1.985 65.018 63.100 -0.111 0.000 0.843 85 P CB -0.194 31.453 31.700 -0.089 0.000 0.787 86 S N -0.838 114.825 115.700 -0.061 0.000 2.442 86 S HA -0.128 4.743 4.470 0.669 0.000 0.236 86 S C 1.116 175.600 174.600 -0.192 0.000 1.007 86 S CA 0.580 58.780 58.200 -0.001 0.000 0.965 86 S CB -0.970 62.405 63.200 0.292 0.000 0.773 86 S HN 0.081 nan 8.310 nan 0.000 0.504 87 R N 0.005 120.393 120.500 -0.187 0.000 3.875 87 R HA -0.168 4.573 4.340 0.669 0.000 0.321 87 R C 1.078 177.359 176.300 -0.031 0.000 1.196 87 R CA 1.038 57.042 56.100 -0.160 0.000 0.868 87 R CB -2.705 27.402 30.300 -0.323 0.000 1.333 87 R HN 0.818 nan 8.270 nan 0.000 0.522 88 I N -3.152 117.433 120.570 0.025 0.000 2.830 88 I HA -0.107 4.465 4.170 0.669 0.000 0.263 88 I C 1.773 177.910 176.117 0.033 0.000 1.230 88 I CA 1.078 62.407 61.300 0.047 0.000 1.480 88 I CB -0.168 37.869 38.000 0.062 0.000 1.095 88 I HN 0.106 nan 8.210 nan 0.000 0.455 89 L N 0.783 122.021 121.223 0.025 0.000 2.395 89 L HA 0.044 4.785 4.340 0.669 0.000 0.218 89 L C 2.279 179.165 176.870 0.027 0.000 1.130 89 L CA 0.809 55.666 54.840 0.028 0.000 0.826 89 L CB -0.437 41.635 42.059 0.021 0.000 0.941 89 L HN 0.301 nan 8.230 nan 0.000 0.451 90 E N 0.307 120.518 120.200 0.018 0.000 2.140 90 E HA -0.100 4.652 4.350 0.669 0.000 0.191 90 E C 1.895 178.514 176.600 0.031 0.000 0.973 90 E CA 0.531 56.943 56.400 0.021 0.000 0.829 90 E CB 0.211 29.917 29.700 0.010 0.000 0.781 90 E HN 0.388 nan 8.360 nan 0.000 0.466 91 K N 0.734 121.156 120.400 0.037 0.000 2.296 91 K HA 0.045 4.766 4.320 0.669 0.000 0.200 91 K C 2.084 178.707 176.600 0.039 0.000 1.048 91 K CA 0.694 57.006 56.287 0.042 0.000 0.966 91 K CB 0.083 32.613 32.500 0.050 0.000 0.754 91 K HN 0.007 nan 8.250 nan 0.000 0.466 92 A N 2.278 125.121 122.820 0.039 0.000 1.933 92 A HA -0.204 4.517 4.320 0.669 0.000 0.218 92 A C 1.801 179.417 177.584 0.053 0.000 1.175 92 A CA 1.430 53.495 52.037 0.046 0.000 0.628 92 A CB -0.257 18.770 19.000 0.045 0.000 0.814 92 A HN 0.212 nan 8.150 nan 0.000 0.444 93 K N -0.367 120.061 120.400 0.047 0.000 2.103 93 K HA -0.162 4.559 4.320 0.669 0.000 0.207 93 K C 1.622 178.246 176.600 0.041 0.000 1.048 93 K CA 1.712 58.025 56.287 0.045 0.000 0.930 93 K CB -0.135 32.388 32.500 0.038 0.000 0.716 93 K HN 0.626 nan 8.250 nan 0.000 0.444 94 E N -0.137 120.085 120.200 0.038 0.000 2.431 94 E HA 0.056 4.807 4.350 0.669 0.000 0.200 94 E C 0.348 176.969 176.600 0.034 0.000 0.995 94 E CA -0.068 56.352 56.400 0.033 0.000 0.915 94 E CB 0.558 30.276 29.700 0.030 0.000 0.930 94 E HN 0.171 nan 8.360 nan 0.000 0.496 95 R N 0.233 120.756 120.500 0.039 0.000 2.700 95 R HA 0.396 5.137 4.340 0.669 0.000 0.253 95 R C 0.758 177.088 176.300 0.049 0.000 1.091 95 R CA -0.452 55.671 56.100 0.038 0.000 1.104 95 R CB 0.858 31.177 30.300 0.033 0.000 1.202 95 R HN -0.149 nan 8.270 nan 0.000 0.532 96 K N -0.056 120.373 120.400 0.048 0.000 2.412 96 K HA 0.238 4.960 4.320 0.669 0.000 0.202 96 K C -0.561 176.082 176.600 0.071 0.000 1.102 96 K CA 0.232 56.555 56.287 0.061 0.000 1.027 96 K CB 1.344 33.874 32.500 0.050 0.000 0.931 96 K HN 0.151 nan 8.250 nan 0.000 0.557 97 V N 2.501 122.447 119.914 0.054 0.000 2.655 97 V HA 0.323 4.844 4.120 0.669 0.000 0.301 97 V C -1.181 174.929 176.094 0.028 0.000 1.082 97 V CA -0.815 61.518 62.300 0.054 0.000 0.899 97 V CB 2.296 34.146 31.823 0.046 0.000 1.014 97 V HN 0.038 nan 8.190 nan 0.000 0.429 98 I N 4.734 125.320 120.570 0.027 0.000 2.406 98 I HA 0.544 5.115 4.170 0.669 0.000 0.290 98 I C 0.148 176.255 176.117 -0.016 0.000 0.999 98 I CA -0.477 60.819 61.300 -0.007 0.000 1.124 98 I CB 2.030 40.022 38.000 -0.013 0.000 1.289 98 I HN 0.571 nan 8.210 nan 0.000 0.441 99 R N 6.924 127.382 120.500 -0.071 0.000 2.338 99 R HA 0.672 5.413 4.340 0.669 0.000 0.317 99 R C -0.818 175.433 176.300 -0.082 0.000 0.968 99 R CA -0.615 55.435 56.100 -0.084 0.000 0.849 99 R CB 1.875 31.919 30.300 -0.426 0.000 1.128 99 R HN 0.457 nan 8.270 nan 0.000 0.448 100 I N 4.143 124.734 120.570 0.035 0.000 2.410 100 I HA 0.239 4.811 4.170 0.669 0.000 0.286 100 I C -0.306 175.836 176.117 0.043 0.000 1.009 100 I CA -0.594 60.628 61.300 -0.130 0.000 1.111 100 I CB 1.737 39.510 38.000 -0.378 0.000 1.262 100 I HN 0.390 nan 8.210 nan 0.000 0.443 101 L N 5.986 127.258 121.223 0.082 0.000 2.278 101 L HA 0.332 5.073 4.340 0.669 0.000 0.287 101 L C -0.797 176.097 176.870 0.041 0.000 1.072 101 L CA -0.041 54.911 54.840 0.186 0.000 0.819 101 L CB 0.857 43.098 42.059 0.305 0.000 1.176 101 L HN 0.583 nan 8.230 nan 0.000 0.435 102 D N 3.720 124.132 120.400 0.020 0.000 2.427 102 D HA 0.226 5.268 4.640 0.669 0.000 0.226 102 D C -0.666 175.722 176.300 0.147 0.000 1.076 102 D CA -0.261 53.768 54.000 0.049 0.000 0.849 102 D CB 1.490 42.302 40.800 0.020 0.000 1.052 102 D HN 0.140 nan 8.370 nan 0.000 0.515 103 V N 3.831 123.816 119.914 0.117 0.000 2.372 103 V HA 0.585 5.106 4.120 0.669 0.000 0.261 103 V C 0.913 176.974 176.094 -0.055 0.000 1.055 103 V CA 0.104 62.441 62.300 0.061 0.000 0.930 103 V CB 0.437 32.049 31.823 -0.352 0.000 1.031 103 V HN 0.859 nan 8.190 nan 0.000 0.479 104 G N 4.384 113.218 108.800 0.057 0.000 2.858 104 G HA2 -0.243 4.118 3.960 0.669 0.000 0.266 104 G HA3 -0.243 4.118 3.960 0.669 0.000 0.266 104 G C -0.088 174.837 174.900 0.043 0.000 1.023 104 G CA 0.041 45.141 45.100 -0.001 0.000 1.172 104 G HN 0.755 nan 8.290 nan 0.000 0.523 105 F N 2.370 122.334 119.950 0.024 0.000 2.171 105 F HA 0.229 5.170 4.527 0.689 0.000 0.300 105 F C 2.345 178.188 175.800 0.071 0.000 1.090 105 F CA 2.927 60.947 58.000 0.034 0.000 1.293 105 F CB -0.036 38.992 39.000 0.047 0.000 1.013 105 F HN 1.528 nan 8.300 nan 0.000 0.486 106 G N 0.994 110.007 108.800 0.355 0.000 2.665 106 G HA2 -0.400 3.962 3.960 0.669 0.000 0.326 106 G HA3 -0.400 3.962 3.960 0.669 0.000 0.326 106 G C 0.866 176.036 174.900 0.450 0.000 1.231 106 G CA 0.848 46.203 45.100 0.425 0.000 0.992 106 G HN 0.441 nan 8.290 nan 0.000 0.549 107 L N 1.730 122.989 121.223 0.060 0.000 2.585 107 L HA 0.454 5.195 4.340 0.669 0.000 0.226 107 L C 2.195 179.000 176.870 -0.109 0.000 1.113 107 L CA 0.807 55.704 54.840 0.096 0.000 0.876 107 L CB -0.086 41.714 42.059 -0.431 0.000 1.072 107 L HN 1.869 nan 8.230 nan 0.000 0.468 108 G N -1.132 107.251 108.800 -0.696 0.000 2.132 108 G HA2 -0.307 4.054 3.960 0.669 0.000 0.234 108 G HA3 -0.307 4.054 3.960 0.669 0.000 0.234 108 G C 0.516 175.214 174.900 -0.337 0.000 0.989 108 G CA 0.099 44.672 45.100 -0.879 0.000 0.676 108 G HN 0.119 nan 8.290 nan 0.000 0.522 109 Y N 1.078 121.055 120.300 -0.538 0.000 2.089 109 Y HA -0.104 4.845 4.550 0.666 0.000 0.282 109 Y C 2.687 178.301 175.900 -0.477 0.000 1.139 109 Y CA 1.427 59.169 58.100 -0.596 0.000 1.123 109 Y CB -0.948 37.064 38.460 -0.748 0.000 0.980 109 Y HN 0.317 nan 8.280 nan 0.000 0.493 110 N N 0.392 118.919 118.700 -0.289 0.000 2.037 110 N HA -0.199 4.943 4.740 0.669 0.000 0.196 110 N C 2.067 177.483 175.510 -0.157 0.000 1.034 110 N CA 1.469 54.301 53.050 -0.363 0.000 0.861 110 N CB -0.914 37.194 38.487 -0.632 0.000 1.039 110 N HN 0.314 nan 8.380 nan 0.000 0.427 111 L N 0.380 121.546 121.223 -0.094 0.000 2.046 111 L HA -0.119 4.622 4.340 0.669 0.000 0.208 111 L C 2.420 179.291 176.870 0.001 0.000 1.077 111 L CA 1.223 56.070 54.840 0.012 0.000 0.747 111 L CB -0.531 41.507 42.059 -0.035 0.000 0.896 111 L HN 0.151 nan 8.230 nan 0.000 0.432 112 A N -0.258 122.540 122.820 -0.038 0.000 1.873 112 A HA -0.123 4.598 4.320 0.669 0.000 0.215 112 A C 2.329 179.934 177.584 0.036 0.000 1.186 112 A CA 1.554 53.604 52.037 0.022 0.000 0.616 112 A CB -0.798 18.190 19.000 -0.020 0.000 0.823 112 A HN 0.165 nan 8.150 nan 0.000 0.442 113 V N 0.101 119.975 119.914 -0.066 0.000 2.332 113 V HA -0.275 4.246 4.120 0.669 0.000 0.248 113 V C 3.045 179.242 176.094 0.172 0.000 1.055 113 V CA 1.973 64.281 62.300 0.014 0.000 1.038 113 V CB -1.377 30.302 31.823 -0.239 0.000 0.651 113 V HN 0.630 nan 8.190 nan 0.000 0.450 114 A N 0.123 122.987 122.820 0.074 0.000 1.841 114 A HA -0.212 4.509 4.320 0.669 0.000 0.216 114 A C 2.209 179.792 177.584 -0.002 0.000 1.199 114 A CA 2.167 54.266 52.037 0.103 0.000 0.621 114 A CB -0.769 18.352 19.000 0.201 0.000 0.835 114 A HN 0.481 nan 8.150 nan 0.000 0.445 115 L N -0.715 120.433 121.223 -0.125 0.000 2.081 115 L HA -0.256 4.486 4.340 0.669 0.000 0.212 115 L C 2.720 179.440 176.870 -0.250 0.000 1.080 115 L CA 1.772 56.364 54.840 -0.413 0.000 0.754 115 L CB -0.567 41.233 42.059 -0.432 0.000 0.893 115 L HN 0.361 nan 8.230 nan 0.000 0.433 116 K N -0.262 120.102 120.400 -0.060 0.000 2.009 116 K HA -0.196 4.526 4.320 0.669 0.000 0.210 116 K C 2.125 178.630 176.600 -0.159 0.000 1.049 116 K CA 1.705 57.934 56.287 -0.095 0.000 0.929 116 K CB -0.322 32.093 32.500 -0.141 0.000 0.714 116 K HN 0.451 nan 8.250 nan 0.000 0.440 117 H N 0.429 119.501 119.070 0.004 0.000 2.395 117 H HA -0.019 4.938 4.556 0.668 0.000 0.299 117 H C 2.335 177.655 175.328 -0.013 0.000 1.070 117 H CA 1.091 57.140 56.048 0.001 0.000 1.356 117 H CB -0.045 29.721 29.762 0.007 0.000 1.401 117 H HN 0.112 nan 8.280 nan 0.000 0.524 118 L N -0.385 120.851 121.223 0.022 0.000 2.012 118 L HA -0.234 4.507 4.340 0.669 0.000 0.210 118 L C 2.460 179.337 176.870 0.013 0.000 1.073 118 L CA 1.158 55.957 54.840 -0.068 0.000 0.748 118 L CB -0.370 41.517 42.059 -0.287 0.000 0.891 118 L HN 0.360 nan 8.230 nan 0.000 0.431 119 W N 0.344 121.646 121.300 0.003 0.000 2.678 119 W HA -0.037 5.029 4.660 0.678 0.000 0.256 119 W C 2.413 178.906 176.519 -0.043 0.000 1.280 119 W CA 0.380 57.708 57.345 -0.030 0.000 1.345 119 W CB -0.512 28.905 29.460 -0.072 0.000 1.118 119 W HN 0.312 nan 8.180 nan 0.000 0.629 120 E N -0.096 120.192 120.200 0.146 0.000 2.106 120 E HA -0.132 4.620 4.350 0.669 0.000 0.192 120 E C 2.147 178.791 176.600 0.074 0.000 0.984 120 E CA 1.172 57.609 56.400 0.062 0.000 0.806 120 E CB -0.139 29.557 29.700 -0.007 0.000 0.750 120 E HN 0.005 nan 8.360 nan 0.000 0.458 121 V N 1.296 121.267 119.914 0.094 0.000 2.283 121 V HA -0.105 4.416 4.120 0.669 0.000 0.243 121 V C 1.082 177.230 176.094 0.090 0.000 1.039 121 V CA 1.055 63.404 62.300 0.083 0.000 1.016 121 V CB -0.132 31.739 31.823 0.080 0.000 0.650 121 V HN 0.192 nan 8.190 nan 0.000 0.449 122 N N -0.269 118.509 118.700 0.130 0.000 2.664 122 N HA 0.258 5.399 4.740 0.669 0.000 0.257 122 N C -2.350 173.291 175.510 0.219 0.000 1.108 122 N CA -1.792 51.342 53.050 0.140 0.000 0.822 122 N CB 1.965 40.529 38.487 0.129 0.000 1.199 122 N HN 0.003 nan 8.380 nan 0.000 0.529 123 P HA -0.072 nan 4.420 nan 0.000 0.220 123 P C 0.169 177.440 177.300 -0.048 0.000 1.144 123 P CA 1.375 64.495 63.100 0.034 0.000 0.800 123 P CB 0.359 32.044 31.700 -0.025 0.000 0.772 124 K N -1.514 118.911 120.400 0.043 0.000 2.373 124 K HA 0.159 4.880 4.320 0.669 0.000 0.202 124 K C 0.207 176.881 176.600 0.123 0.000 1.025 124 K CA -0.493 55.810 56.287 0.028 0.000 1.115 124 K CB 0.064 32.576 32.500 0.019 0.000 0.858 124 K HN 0.071 nan 8.250 nan 0.000 0.525 125 L N 2.377 123.751 121.223 0.251 0.000 2.410 125 L HA 0.071 4.812 4.340 0.669 0.000 0.273 125 L C 0.141 177.252 176.870 0.402 0.000 1.144 125 L CA 0.101 55.116 54.840 0.292 0.000 0.863 125 L CB 0.314 42.539 42.059 0.277 0.000 1.140 125 L HN 0.034 nan 8.230 nan 0.000 0.463 126 R N 4.252 124.902 120.500 0.250 0.000 2.308 126 R HA 0.530 5.272 4.340 0.669 0.000 0.305 126 R C -1.550 174.873 176.300 0.205 0.000 1.053 126 R CA -0.571 55.680 56.100 0.251 0.000 0.957 126 R CB 0.873 31.269 30.300 0.160 0.000 1.022 126 R HN 0.564 nan 8.270 nan 0.000 0.461 127 V N 4.497 124.549 119.914 0.230 0.000 2.448 127 V HA 0.254 4.775 4.120 0.669 0.000 0.295 127 V C -0.427 175.749 176.094 0.136 0.000 1.025 127 V CA -0.686 61.684 62.300 0.116 0.000 0.859 127 V CB 1.657 33.470 31.823 -0.015 0.000 0.988 127 V HN 0.818 nan 8.190 nan 0.000 0.431 128 E N 5.050 125.326 120.200 0.128 0.000 2.081 128 E HA 0.555 5.306 4.350 0.669 0.000 0.276 128 E C -1.106 175.603 176.600 0.181 0.000 0.950 128 E CA -0.289 56.219 56.400 0.180 0.000 0.776 128 E CB 1.710 31.584 29.700 0.290 0.000 1.094 128 E HN 0.557 nan 8.360 nan 0.000 0.402 129 I N 4.704 125.328 120.570 0.090 0.000 2.436 129 I HA 0.402 4.974 4.170 0.669 0.000 0.289 129 I C -0.424 175.635 176.117 -0.097 0.000 1.010 129 I CA -0.620 60.696 61.300 0.027 0.000 1.098 129 I CB 1.455 39.474 38.000 0.033 0.000 1.266 129 I HN 0.362 nan 8.210 nan 0.000 0.434 130 I N 5.059 125.506 120.570 -0.205 0.000 2.410 130 I HA 0.335 4.906 4.170 0.669 0.000 0.286 130 I C -0.135 175.739 176.117 -0.404 0.000 1.009 130 I CA -0.006 61.056 61.300 -0.397 0.000 1.111 130 I CB 1.928 39.512 38.000 -0.693 0.000 1.262 130 I HN 0.508 nan 8.210 nan 0.000 0.443 131 S N 5.408 120.854 115.700 -0.423 0.000 2.715 131 S HA 0.780 5.651 4.470 0.669 0.000 0.307 131 S C -1.085 173.094 174.600 -0.701 0.000 1.119 131 S CA -0.379 57.590 58.200 -0.385 0.000 0.937 131 S CB 1.119 64.345 63.200 0.043 0.000 1.150 131 S HN 0.298 nan 8.310 nan 0.000 0.521 132 F N 1.186 121.180 119.950 0.073 0.000 2.551 132 F HA 0.696 5.616 4.527 0.654 0.000 0.316 132 F C -0.208 175.639 175.800 0.078 0.000 1.089 132 F CA -0.594 57.439 58.000 0.054 0.000 0.915 132 F CB 2.090 41.113 39.000 0.038 0.000 1.186 132 F HN 0.443 nan 8.300 nan 0.000 0.456 133 E N 1.692 122.034 120.200 0.237 0.000 2.531 133 E HA 0.154 4.905 4.350 0.669 0.000 0.323 133 E C -0.605 176.088 176.600 0.155 0.000 0.908 133 E CA -0.620 55.895 56.400 0.192 0.000 0.792 133 E CB 1.032 30.838 29.700 0.176 0.000 1.360 133 E HN 0.650 nan 8.360 nan 0.000 0.394 134 K N 2.862 123.354 120.400 0.155 0.000 2.444 134 K HA 0.208 4.929 4.320 0.669 0.000 0.193 134 K C 0.350 177.037 176.600 0.146 0.000 1.024 134 K CA 0.234 56.602 56.287 0.135 0.000 1.077 134 K CB 0.670 33.244 32.500 0.124 0.000 0.833 134 K HN 0.254 nan 8.250 nan 0.000 0.517 135 E N 1.465 121.773 120.200 0.179 0.000 3.544 135 E HA 0.108 4.859 4.350 0.669 0.000 0.264 135 E C -1.449 175.265 176.600 0.191 0.000 1.225 135 E CA -0.558 55.956 56.400 0.190 0.000 1.045 135 E CB 0.556 30.417 29.700 0.267 0.000 1.338 135 E HN 0.152 nan 8.360 nan 0.000 0.395 136 L N 3.349 124.654 121.223 0.136 0.000 2.462 136 L HA 0.230 4.972 4.340 0.669 0.000 0.272 136 L C -0.510 176.406 176.870 0.077 0.000 1.166 136 L CA 0.409 55.329 54.840 0.133 0.000 0.880 136 L CB 0.369 42.465 42.059 0.060 0.000 1.142 136 L HN 0.447 nan 8.230 nan 0.000 0.473 137 L N 5.651 126.879 121.223 0.007 0.000 2.475 137 L HA 0.305 5.046 4.340 0.669 0.000 0.253 137 L C 1.241 177.919 176.870 -0.320 0.000 1.198 137 L CA -0.608 54.064 54.840 -0.280 0.000 0.814 137 L CB 0.214 41.893 42.059 -0.634 0.000 1.134 137 L HN 0.667 nan 8.230 nan 0.000 0.478 138 K N -0.342 119.865 120.400 -0.322 0.000 2.380 138 K HA 0.293 5.015 4.320 0.669 0.000 0.198 138 K C -0.211 176.288 176.600 -0.169 0.000 1.070 138 K CA 0.292 56.493 56.287 -0.142 0.000 1.040 138 K CB 0.802 33.258 32.500 -0.073 0.000 0.903 138 K HN 0.565 nan 8.250 nan 0.000 0.549 139 E N 0.522 120.475 120.200 -0.411 0.000 2.263 139 E HA 0.452 5.203 4.350 0.669 0.000 0.268 139 E C -1.614 174.706 176.600 -0.467 0.000 0.884 139 E CA -0.661 55.589 56.400 -0.251 0.000 0.766 139 E CB 1.518 31.130 29.700 -0.146 0.000 1.196 139 E HN -0.074 nan 8.360 nan 0.000 0.416 140 F N 1.985 121.925 119.950 -0.016 0.000 2.520 140 F HA 0.406 5.328 4.527 0.659 0.000 0.322 140 F C -2.153 173.671 175.800 0.039 0.000 1.103 140 F CA -2.615 55.386 58.000 0.002 0.000 0.926 140 F CB 1.216 40.233 39.000 0.029 0.000 1.154 140 F HN 0.202 nan 8.300 nan 0.000 0.453 141 P HA 0.142 nan 4.420 nan 0.000 0.271 141 P C -0.470 177.043 177.300 0.355 0.000 1.226 141 P CA -0.026 63.200 63.100 0.211 0.000 0.765 141 P CB 0.345 32.149 31.700 0.173 0.000 0.835 142 I N 3.767 124.488 120.570 0.252 0.000 2.519 142 I HA 0.142 4.714 4.170 0.669 0.000 0.287 142 I C 0.838 177.113 176.117 0.264 0.000 1.047 142 I CA -0.633 60.848 61.300 0.302 0.000 1.381 142 I CB 0.175 38.258 38.000 0.140 0.000 1.417 142 I HN 0.244 nan 8.210 nan 0.000 0.540 143 L N 7.197 128.611 121.223 0.319 0.000 2.455 143 L HA 0.133 4.874 4.340 0.669 0.000 0.272 143 L C -1.840 175.047 176.870 0.028 0.000 1.174 143 L CA -1.184 53.617 54.840 -0.065 0.000 0.869 143 L CB -0.028 41.851 42.059 -0.300 0.000 1.130 143 L HN 0.333 nan 8.230 nan 0.000 0.474 144 P HA -0.025 nan 4.420 nan 0.000 0.278 144 P C -0.401 176.934 177.300 0.058 0.000 1.270 144 P CA -0.247 62.867 63.100 0.024 0.000 0.800 144 P CB 0.398 32.100 31.700 0.003 0.000 1.142 145 E N 0.483 120.706 120.200 0.038 0.000 2.366 145 E HA 0.061 4.812 4.350 0.669 0.000 0.266 145 E C -1.623 174.987 176.600 0.017 0.000 1.051 145 E CA -1.063 55.346 56.400 0.016 0.000 0.884 145 E CB -0.221 29.474 29.700 -0.008 0.000 1.006 145 E HN 0.267 nan 8.360 nan 0.000 0.417 146 P HA -0.004 nan 4.420 nan 0.000 0.241 146 P C 0.104 177.102 177.300 -0.504 0.000 1.191 146 P CA 0.813 63.706 63.100 -0.343 0.000 0.771 146 P CB 0.131 31.527 31.700 -0.506 0.000 0.929 147 Y N -1.742 118.507 120.300 -0.086 0.000 2.458 147 Y HA 0.242 5.202 4.550 0.682 0.000 0.256 147 Y C 2.360 178.249 175.900 -0.019 0.000 1.159 147 Y CA -0.317 57.732 58.100 -0.086 0.000 1.261 147 Y CB -0.242 38.121 38.460 -0.163 0.000 1.119 147 Y HN -0.177 nan 8.280 nan 0.000 0.524 148 R N 1.450 122.010 120.500 0.100 0.000 2.082 148 R HA -0.257 4.484 4.340 0.669 0.000 0.234 148 R C 2.081 178.442 176.300 0.102 0.000 1.136 148 R CA 2.301 58.464 56.100 0.105 0.000 0.935 148 R CB -0.280 30.053 30.300 0.055 0.000 0.842 148 R HN 0.446 nan 8.270 nan 0.000 0.430 149 E N 0.103 120.333 120.200 0.050 0.000 2.070 149 E HA -0.243 4.508 4.350 0.669 0.000 0.197 149 E C 2.050 178.711 176.600 0.101 0.000 1.004 149 E CA 1.728 58.157 56.400 0.049 0.000 0.805 149 E CB -0.199 29.497 29.700 -0.007 0.000 0.744 149 E HN 0.501 nan 8.360 nan 0.000 0.451 150 I N 0.031 120.655 120.570 0.090 0.000 2.353 150 I HA -0.241 4.330 4.170 0.669 0.000 0.248 150 I C 2.395 178.685 176.117 0.289 0.000 1.119 150 I CA 1.393 62.778 61.300 0.142 0.000 1.417 150 I CB -0.184 37.867 38.000 0.084 0.000 1.078 150 I HN 0.258 nan 8.210 nan 0.000 0.421 151 H N 0.474 119.621 119.070 0.127 0.000 2.353 151 H HA -0.179 4.781 4.556 0.674 0.000 0.300 151 H C 1.992 177.378 175.328 0.097 0.000 1.090 151 H CA 1.811 57.921 56.048 0.104 0.000 1.327 151 H CB 0.198 29.999 29.762 0.066 0.000 1.383 151 H HN 0.449 nan 8.280 nan 0.000 0.508 152 E N -0.032 120.215 120.200 0.079 0.000 2.072 152 E HA -0.177 4.574 4.350 0.669 0.000 0.191 152 E C 2.005 178.627 176.600 0.036 0.000 0.985 152 E CA 0.917 57.298 56.400 -0.031 0.000 0.801 152 E CB -0.210 29.494 29.700 0.007 0.000 0.750 152 E HN 0.437 nan 8.360 nan 0.000 0.452 153 F N 1.662 121.602 119.950 -0.017 0.000 2.091 153 F HA -0.263 4.663 4.527 0.665 0.000 0.299 153 F C 2.118 177.897 175.800 -0.035 0.000 1.103 153 F CA 1.233 59.220 58.000 -0.021 0.000 1.228 153 F CB -0.158 38.865 39.000 0.038 0.000 0.984 153 F HN 0.016 nan 8.300 nan 0.000 0.477 154 L N 0.525 121.884 121.223 0.226 0.000 2.027 154 L HA -0.144 4.597 4.340 0.669 0.000 0.206 154 L C 2.080 178.913 176.870 -0.062 0.000 1.074 154 L CA 1.781 56.684 54.840 0.106 0.000 0.745 154 L CB -0.888 41.327 42.059 0.259 0.000 0.898 154 L HN 0.275 nan 8.230 nan 0.000 0.433 155 L N -0.585 120.573 121.223 -0.109 0.000 2.083 155 L HA -0.196 4.545 4.340 0.669 0.000 0.209 155 L C 2.454 179.196 176.870 -0.213 0.000 1.083 155 L CA 1.438 56.139 54.840 -0.232 0.000 0.752 155 L CB -0.714 41.118 42.059 -0.378 0.000 0.899 155 L HN 0.348 nan 8.230 nan 0.000 0.433 156 E N 0.101 120.173 120.200 -0.213 0.000 2.265 156 E HA -0.195 4.556 4.350 0.669 0.000 0.196 156 E C 1.979 178.417 176.600 -0.269 0.000 0.996 156 E CA 0.808 57.078 56.400 -0.216 0.000 0.832 156 E CB -0.031 29.532 29.700 -0.229 0.000 0.756 156 E HN 0.473 nan 8.360 nan 0.000 0.491 157 R N 0.389 120.680 120.500 -0.348 0.000 2.334 157 R HA 0.130 4.872 4.340 0.669 0.000 0.216 157 R C 0.156 176.355 176.300 -0.168 0.000 0.905 157 R CA -0.194 55.693 56.100 -0.356 0.000 1.064 157 R CB 0.676 30.589 30.300 -0.645 0.000 1.046 157 R HN -0.075 nan 8.270 nan 0.000 0.508 158 V N 2.278 122.088 119.914 -0.173 0.000 2.811 158 V HA 0.049 4.570 4.120 0.669 0.000 0.302 158 V C -1.435 174.576 176.094 -0.138 0.000 1.063 158 V CA -0.761 61.425 62.300 -0.190 0.000 1.088 158 V CB 1.428 33.058 31.823 -0.321 0.000 0.982 158 V HN 0.082 nan 8.190 nan 0.000 0.485 159 P HA 0.176 nan 4.420 nan 0.000 0.238 159 P C -0.122 177.127 177.300 -0.085 0.000 1.183 159 P CA 0.380 63.394 63.100 -0.143 0.000 0.813 159 P CB 0.543 32.173 31.700 -0.117 0.000 0.944 160 E N -1.003 119.177 120.200 -0.033 0.000 2.292 160 E HA 0.483 5.234 4.350 0.669 0.000 0.272 160 E C -1.718 174.941 176.600 0.099 0.000 0.881 160 E CA -0.713 55.691 56.400 0.006 0.000 0.754 160 E CB 2.355 32.044 29.700 -0.019 0.000 1.201 160 E HN -0.125 nan 8.360 nan 0.000 0.425 161 Y N 1.183 121.449 120.300 -0.056 0.000 2.480 161 Y HA 0.246 5.196 4.550 0.668 0.000 0.329 161 Y C -1.648 174.241 175.900 -0.018 0.000 1.127 161 Y CA -0.602 57.471 58.100 -0.046 0.000 1.037 161 Y CB 1.703 40.124 38.460 -0.064 0.000 1.320 161 Y HN 0.364 nan 8.280 nan 0.000 0.446 162 E N 3.866 123.664 120.200 -0.671 0.000 2.220 162 E HA 0.544 5.295 4.350 0.669 0.000 0.256 162 E C -0.644 175.492 176.600 -0.774 0.000 0.881 162 E CA -0.216 55.889 56.400 -0.492 0.000 0.766 162 E CB 1.592 31.143 29.700 -0.248 0.000 1.187 162 E HN 0.942 nan 8.360 nan 0.000 0.419 163 G N 1.988 110.437 108.800 -0.585 0.000 3.209 163 G HA2 0.296 4.658 3.960 0.669 0.000 0.236 163 G HA3 0.296 4.658 3.960 0.669 0.000 0.236 163 G C 0.663 175.524 174.900 -0.065 0.000 1.329 163 G CA -0.300 44.598 45.100 -0.337 0.000 1.015 163 G HN 0.382 nan 8.290 nan 0.000 0.571 164 E N -0.385 119.834 120.200 0.033 0.000 2.030 164 E HA 0.018 4.769 4.350 0.669 0.000 0.189 164 E C 2.092 178.754 176.600 0.103 0.000 0.974 164 E CA 0.376 56.804 56.400 0.047 0.000 0.807 164 E CB -0.011 29.711 29.700 0.036 0.000 0.771 164 E HN 0.337 nan 8.360 nan 0.000 0.451 165 R N -0.046 120.548 120.500 0.157 0.000 2.200 165 R HA 0.222 4.963 4.340 0.669 0.000 0.208 165 R C 0.085 176.636 176.300 0.419 0.000 1.033 165 R CA 0.096 56.350 56.100 0.257 0.000 1.000 165 R CB 0.124 30.525 30.300 0.169 0.000 0.906 165 R HN 0.165 nan 8.270 nan 0.000 0.462 166 L N -0.225 121.245 121.223 0.411 0.000 2.386 166 L HA 0.392 5.134 4.340 0.669 0.000 0.271 166 L C -1.158 175.879 176.870 0.278 0.000 0.993 166 L CA -0.453 54.649 54.840 0.437 0.000 0.819 166 L CB 2.410 44.859 42.059 0.652 0.000 1.294 166 L HN -0.244 nan 8.230 nan 0.000 0.414 167 S N 5.643 121.465 115.700 0.203 0.000 2.640 167 S HA 0.642 5.514 4.470 0.669 0.000 0.320 167 S C -1.306 173.359 174.600 0.108 0.000 1.097 167 S CA -0.562 57.702 58.200 0.108 0.000 1.092 167 S CB 0.404 63.647 63.200 0.072 0.000 0.988 167 S HN 0.716 nan 8.310 nan 0.000 0.470 168 L N 5.404 126.692 121.223 0.109 0.000 2.356 168 L HA 0.654 5.395 4.340 0.669 0.000 0.277 168 L C -1.005 175.862 176.870 -0.006 0.000 0.996 168 L CA -0.456 54.428 54.840 0.073 0.000 0.822 168 L CB 1.382 43.519 42.059 0.130 0.000 1.256 168 L HN 0.633 nan 8.230 nan 0.000 0.413 169 K N 5.037 125.392 120.400 -0.075 0.000 2.656 169 K HA 0.341 5.062 4.320 0.669 0.000 0.241 169 K C -1.377 175.115 176.600 -0.180 0.000 0.967 169 K CA -0.545 55.664 56.287 -0.129 0.000 0.946 169 K CB 2.485 34.882 32.500 -0.172 0.000 1.164 169 K HN 0.269 nan 8.250 nan 0.000 0.459 170 V N 5.297 125.115 119.914 -0.160 0.000 2.288 170 V HA 0.230 4.751 4.120 0.669 0.000 0.266 170 V C 0.097 176.097 176.094 -0.157 0.000 1.048 170 V CA -0.689 61.499 62.300 -0.188 0.000 0.842 170 V CB 0.373 32.037 31.823 -0.265 0.000 1.064 170 V HN 0.572 nan 8.190 nan 0.000 0.472 171 L N 6.222 127.336 121.223 -0.182 0.000 2.369 171 L HA 0.385 5.126 4.340 0.669 0.000 0.279 171 L C 0.026 176.916 176.870 0.032 0.000 1.108 171 L CA -0.049 54.752 54.840 -0.066 0.000 0.852 171 L CB 0.263 42.298 42.059 -0.041 0.000 1.169 171 L HN 0.405 nan 8.230 nan 0.000 0.452 172 L N 3.368 124.610 121.223 0.032 0.000 2.418 172 L HA 0.768 5.509 4.340 0.669 0.000 0.265 172 L C 0.895 177.820 176.870 0.091 0.000 1.143 172 L CA -0.224 54.651 54.840 0.059 0.000 0.809 172 L CB 0.888 42.965 42.059 0.030 0.000 1.124 172 L HN 0.866 nan 8.230 nan 0.000 0.456 173 G N 1.328 110.189 108.800 0.101 0.000 2.498 173 G HA2 -0.176 4.185 3.960 0.669 0.000 0.651 173 G HA3 -0.176 4.185 3.960 0.669 0.000 0.651 173 G C -1.066 173.896 174.900 0.103 0.000 1.284 173 G CA -0.797 44.360 45.100 0.095 0.000 0.950 173 G HN 0.666 nan 8.290 nan 0.000 0.511 174 D N 0.789 121.232 120.400 0.071 0.000 2.450 174 D HA 0.399 5.440 4.640 0.669 0.000 0.247 174 D C 1.659 177.960 176.300 0.002 0.000 1.162 174 D CA 0.857 54.873 54.000 0.025 0.000 0.879 174 D CB 1.266 42.074 40.800 0.012 0.000 1.163 174 D HN 0.962 nan 8.370 nan 0.000 0.472 175 A N 5.555 128.314 122.820 -0.101 0.000 1.972 175 A HA -0.193 4.529 4.320 0.669 0.000 0.219 175 A C 2.104 179.574 177.584 -0.190 0.000 1.169 175 A CA 1.052 52.918 52.037 -0.286 0.000 0.635 175 A CB -0.135 18.523 19.000 -0.570 0.000 0.810 175 A HN 0.697 nan 8.150 nan 0.000 0.446 176 R N -0.381 120.023 120.500 -0.159 0.000 2.159 176 R HA -0.128 4.613 4.340 0.669 0.000 0.237 176 R C 1.921 178.256 176.300 0.059 0.000 1.131 176 R CA 1.673 57.779 56.100 0.010 0.000 0.982 176 R CB -0.165 30.108 30.300 -0.046 0.000 0.868 176 R HN 0.551 nan 8.270 nan 0.000 0.453 177 K N -0.439 119.984 120.400 0.037 0.000 2.121 177 K HA 0.090 4.811 4.320 0.669 0.000 0.203 177 K C 1.980 178.630 176.600 0.084 0.000 1.041 177 K CA 0.164 56.488 56.287 0.061 0.000 0.969 177 K CB 0.137 32.671 32.500 0.057 0.000 0.799 177 K HN -0.063 nan 8.250 nan 0.000 0.456 178 R N 1.341 121.907 120.500 0.111 0.000 2.193 178 R HA -0.063 4.679 4.340 0.669 0.000 0.229 178 R C 2.143 178.602 176.300 0.265 0.000 1.110 178 R CA 0.831 57.049 56.100 0.197 0.000 0.988 178 R CB -0.748 29.736 30.300 0.307 0.000 0.871 178 R HN 0.336 nan 8.270 nan 0.000 0.458 179 I N 1.051 121.709 120.570 0.145 0.000 2.493 179 I HA -0.206 4.365 4.170 0.669 0.000 0.254 179 I C 1.554 177.749 176.117 0.130 0.000 1.160 179 I CA 1.231 62.615 61.300 0.139 0.000 1.445 179 I CB 0.088 38.039 38.000 -0.082 0.000 1.086 179 I HN -0.081 nan 8.210 nan 0.000 0.433 180 K N 1.093 121.551 120.400 0.098 0.000 2.074 180 K HA -0.238 4.483 4.320 0.669 0.000 0.209 180 K C 1.809 178.458 176.600 0.081 0.000 1.048 180 K CA 1.893 58.227 56.287 0.077 0.000 0.926 180 K CB -0.545 31.996 32.500 0.067 0.000 0.713 180 K HN 0.566 nan 8.250 nan 0.000 0.444 181 E N 0.680 120.935 120.200 0.093 0.000 2.153 181 E HA -0.083 4.668 4.350 0.669 0.000 0.194 181 E C 0.355 176.995 176.600 0.067 0.000 0.988 181 E CA 0.261 56.705 56.400 0.073 0.000 0.811 181 E CB 0.003 29.745 29.700 0.070 0.000 0.746 181 E HN -0.069 nan 8.360 nan 0.000 0.466 182 V N 2.490 122.460 119.914 0.092 0.000 2.485 182 V HA -0.008 4.514 4.120 0.669 0.000 0.287 182 V C 0.065 176.216 176.094 0.094 0.000 1.022 182 V CA 0.839 63.179 62.300 0.066 0.000 1.067 182 V CB 0.314 32.192 31.823 0.092 0.000 0.967 182 V HN 0.153 nan 8.190 nan 0.000 0.479 183 E N 3.615 123.870 120.200 0.090 0.000 2.413 183 E HA 0.426 5.177 4.350 0.669 0.000 0.277 183 E C -0.297 176.382 176.600 0.132 0.000 0.958 183 E CA -1.033 55.429 56.400 0.103 0.000 0.779 183 E CB 1.391 31.132 29.700 0.068 0.000 1.278 183 E HN 0.609 nan 8.360 nan 0.000 0.456 184 N N 0.505 119.277 118.700 0.121 0.000 2.725 184 N HA -0.229 4.913 4.740 0.669 0.000 0.249 184 N C -1.150 174.476 175.510 0.194 0.000 1.103 184 N CA 1.008 54.128 53.050 0.116 0.000 0.707 184 N CB -0.981 37.559 38.487 0.088 0.000 1.043 184 N HN 0.365 nan 8.380 nan 0.000 0.553 185 F N 0.960 120.921 119.950 0.020 0.000 2.553 185 F HA 0.370 5.295 4.527 0.663 0.000 0.335 185 F C -0.628 175.186 175.800 0.023 0.000 1.148 185 F CA -0.800 57.211 58.000 0.019 0.000 0.963 185 F CB 1.033 40.047 39.000 0.023 0.000 1.217 185 F HN -0.284 nan 8.300 nan 0.000 0.441 186 K N 5.720 125.899 120.400 -0.368 0.000 2.478 186 K HA 0.521 5.242 4.320 0.669 0.000 0.236 186 K C -0.366 175.951 176.600 -0.472 0.000 1.021 186 K CA -0.446 55.674 56.287 -0.278 0.000 1.010 186 K CB 1.399 33.810 32.500 -0.148 0.000 1.331 186 K HN 0.680 nan 8.250 nan 0.000 0.470 187 A N 2.371 124.903 122.820 -0.479 0.000 2.511 187 A HA 0.034 4.755 4.320 0.669 0.000 0.242 187 A C 0.783 178.266 177.584 -0.169 0.000 1.069 187 A CA 0.152 51.952 52.037 -0.395 0.000 0.763 187 A CB 0.200 19.142 19.000 -0.098 0.000 1.001 187 A HN 0.591 nan 8.150 nan 0.000 0.498 188 D N 0.787 121.099 120.400 -0.146 0.000 2.194 188 D HA 0.207 5.248 4.640 0.669 0.000 0.204 188 D C 0.641 176.966 176.300 0.041 0.000 0.964 188 D CA 1.788 55.765 54.000 -0.038 0.000 0.846 188 D CB 0.228 41.009 40.800 -0.032 0.000 0.962 188 D HN 0.696 nan 8.370 nan 0.000 0.490 189 A N 0.345 123.151 122.820 -0.023 0.000 2.488 189 A HA 0.523 5.244 4.320 0.669 0.000 0.298 189 A C -1.094 176.431 177.584 -0.098 0.000 1.044 189 A CA -0.553 51.484 52.037 -0.000 0.000 0.693 189 A CB 2.011 20.976 19.000 -0.058 0.000 1.272 189 A HN -0.104 nan 8.150 nan 0.000 0.402 190 V N 2.525 122.469 119.914 0.050 0.000 2.378 190 V HA 0.352 4.873 4.120 0.669 0.000 0.288 190 V C -0.731 175.439 176.094 0.126 0.000 1.016 190 V CA -0.103 62.225 62.300 0.046 0.000 0.840 190 V CB 0.866 32.792 31.823 0.171 0.000 0.994 190 V HN 0.762 nan 8.190 nan 0.000 0.431 191 F N 3.745 123.691 119.950 -0.006 0.000 2.406 191 F HA 0.282 5.219 4.527 0.684 0.000 0.358 191 F C 0.779 176.537 175.800 -0.071 0.000 1.161 191 F CA -0.531 57.483 58.000 0.023 0.000 1.185 191 F CB 0.265 39.207 39.000 -0.097 0.000 1.421 191 F HN 0.621 nan 8.300 nan 0.000 0.576 192 H N 2.364 121.372 119.070 -0.104 0.000 2.923 192 H HA 0.051 4.990 4.556 0.640 0.000 0.251 192 H C -0.555 174.711 175.328 -0.103 0.000 1.741 192 H CA -0.195 55.684 56.048 -0.281 0.000 1.387 192 H CB -0.087 29.232 29.762 -0.738 0.000 1.740 192 H HN 0.346 nan 8.280 nan 0.000 0.544 193 D N 3.247 123.629 120.400 -0.029 0.000 2.622 193 D HA 0.304 5.346 4.640 0.669 0.000 0.262 193 D C -0.457 175.789 176.300 -0.090 0.000 1.189 193 D CA -0.273 53.768 54.000 0.069 0.000 0.985 193 D CB -0.241 40.425 40.800 -0.223 0.000 0.994 193 D HN 0.612 nan 8.370 nan 0.000 0.513 194 A N 1.303 124.092 122.820 -0.052 0.000 2.326 194 A HA 0.670 5.391 4.320 0.669 0.000 0.303 194 A C -0.115 177.497 177.584 0.047 0.000 1.164 194 A CA -0.592 51.350 52.037 -0.158 0.000 0.929 194 A CB 0.350 19.187 19.000 -0.271 0.000 1.363 194 A HN 0.337 nan 8.150 nan 0.000 0.498 195 F N 0.174 120.148 119.950 0.040 0.000 2.403 195 F HA 0.335 5.338 4.527 0.793 0.000 0.320 195 F C 1.643 177.612 175.800 0.282 0.000 1.176 195 F CA 0.752 58.758 58.000 0.009 0.000 1.206 195 F CB 0.788 39.543 39.000 -0.408 0.000 1.235 195 F HN 0.534 nan 8.300 nan 0.000 0.565 196 S N 2.470 118.387 115.700 0.362 0.000 2.599 196 S HA -0.053 4.818 4.470 0.669 0.000 0.303 196 S C -1.538 172.984 174.600 -0.130 0.000 1.267 196 S CA -0.986 57.255 58.200 0.068 0.000 1.055 196 S CB 0.540 63.753 63.200 0.021 0.000 0.790 196 S HN 0.341 nan 8.310 nan 0.000 0.500 197 P HA -0.178 nan 4.420 nan 0.000 0.217 197 P C 0.833 178.009 177.300 -0.208 0.000 1.158 197 P CA 1.979 64.609 63.100 -0.785 0.000 0.887 197 P CB -0.121 30.927 31.700 -1.086 0.000 0.792 198 Y N -0.973 119.178 120.300 -0.250 0.000 2.242 198 Y HA -0.152 4.806 4.550 0.681 0.000 0.291 198 Y C 2.203 178.070 175.900 -0.055 0.000 1.137 198 Y CA 0.201 58.210 58.100 -0.152 0.000 1.181 198 Y CB -0.304 38.062 38.460 -0.158 0.000 0.989 198 Y HN -0.110 nan 8.280 nan 0.000 0.527 199 K N 0.091 120.589 120.400 0.164 0.000 2.228 199 K HA -0.067 4.655 4.320 0.669 0.000 0.202 199 K C 0.275 176.975 176.600 0.166 0.000 1.051 199 K CA 0.779 57.166 56.287 0.168 0.000 0.960 199 K CB -0.384 32.282 32.500 0.277 0.000 0.743 199 K HN 0.307 nan 8.250 nan 0.000 0.458 200 N N 0.506 119.341 118.700 0.225 0.000 2.642 200 N HA 0.120 5.261 4.740 0.669 0.000 0.308 200 N C -2.260 173.432 175.510 0.303 0.000 1.914 200 N CA -1.361 51.858 53.050 0.283 0.000 0.893 200 N CB 0.826 39.511 38.487 0.329 0.000 1.322 200 N HN -0.210 nan 8.380 nan 0.000 0.490 201 P HA -0.224 nan 4.420 nan 0.000 0.217 201 P C 0.661 178.060 177.300 0.164 0.000 1.158 201 P CA 1.540 64.744 63.100 0.173 0.000 0.887 201 P CB 0.222 31.961 31.700 0.066 0.000 0.792 202 E N -0.327 119.905 120.200 0.053 0.000 2.219 202 E HA -0.160 4.591 4.350 0.669 0.000 0.198 202 E C 1.623 178.091 176.600 -0.220 0.000 0.998 202 E CA 0.987 57.353 56.400 -0.057 0.000 0.818 202 E CB -1.303 28.330 29.700 -0.112 0.000 0.741 202 E HN 0.316 nan 8.360 nan 0.000 0.477 203 L N -1.299 119.769 121.223 -0.259 0.000 2.611 203 L HA 0.156 4.898 4.340 0.669 0.000 0.229 203 L C 0.345 177.102 176.870 -0.188 0.000 1.137 203 L CA -0.002 54.500 54.840 -0.564 0.000 0.901 203 L CB -0.100 41.533 42.059 -0.710 0.000 1.098 203 L HN 0.231 nan 8.230 nan 0.000 0.456 204 W N -0.564 120.823 121.300 0.146 0.000 2.190 204 W HA 0.175 5.168 4.660 0.554 0.000 0.337 204 W C 0.961 177.524 176.519 0.073 0.000 0.911 204 W CA -0.487 56.937 57.345 0.131 0.000 1.925 204 W CB -0.106 29.367 29.460 0.023 0.000 1.134 204 W HN -0.132 nan 8.180 nan 0.000 0.536 205 T N -1.778 112.948 114.554 0.286 0.000 2.913 205 T HA 0.207 4.958 4.350 0.669 0.000 0.287 205 T C 1.139 175.940 174.700 0.168 0.000 1.008 205 T CA -0.685 61.534 62.100 0.198 0.000 1.067 205 T CB 1.859 70.829 68.868 0.169 0.000 0.996 205 T HN 0.112 nan 8.240 nan 0.000 0.513 206 L N 0.743 122.034 121.223 0.113 0.000 2.021 206 L HA -0.213 4.528 4.340 0.669 0.000 0.215 206 L C 2.213 179.130 176.870 0.078 0.000 1.074 206 L CA 2.160 57.043 54.840 0.072 0.000 0.760 206 L CB -0.570 41.527 42.059 0.063 0.000 0.889 206 L HN 0.791 nan 8.230 nan 0.000 0.433 207 D N -0.663 119.799 120.400 0.104 0.000 2.104 207 D HA -0.276 4.766 4.640 0.669 0.000 0.194 207 D C 1.936 178.313 176.300 0.129 0.000 0.994 207 D CA 1.754 55.817 54.000 0.105 0.000 0.830 207 D CB -0.320 40.549 40.800 0.115 0.000 0.959 207 D HN 0.381 nan 8.370 nan 0.000 0.452 208 F N 1.621 121.589 119.950 0.030 0.000 2.163 208 F HA -0.111 4.810 4.527 0.656 0.000 0.297 208 F C 2.083 177.905 175.800 0.037 0.000 1.094 208 F CA 0.535 58.545 58.000 0.017 0.000 1.290 208 F CB -0.221 38.781 39.000 0.004 0.000 1.017 208 F HN -0.186 nan 8.300 nan 0.000 0.483 209 L N -0.166 121.062 121.223 0.008 0.000 2.187 209 L HA -0.193 4.548 4.340 0.669 0.000 0.213 209 L C 2.732 179.544 176.870 -0.097 0.000 1.100 209 L CA 1.749 56.526 54.840 -0.105 0.000 0.765 209 L CB -1.830 40.169 42.059 -0.100 0.000 0.904 209 L HN 0.280 nan 8.230 nan 0.000 0.437 210 S N -0.936 114.736 115.700 -0.046 0.000 2.368 210 S HA -0.110 4.761 4.470 0.669 0.000 0.224 210 S C 2.040 176.609 174.600 -0.052 0.000 1.029 210 S CA 0.906 59.097 58.200 -0.014 0.000 0.988 210 S CB -0.023 63.181 63.200 0.006 0.000 0.838 210 S HN 0.405 nan 8.310 nan 0.000 0.462 211 L N 1.109 122.254 121.223 -0.130 0.000 2.083 211 L HA -0.072 4.669 4.340 0.669 0.000 0.209 211 L C 2.258 179.022 176.870 -0.177 0.000 1.083 211 L CA 0.683 55.430 54.840 -0.154 0.000 0.752 211 L CB -0.482 41.452 42.059 -0.208 0.000 0.899 211 L HN 0.346 nan 8.230 nan 0.000 0.433 212 I N 0.287 120.684 120.570 -0.288 0.000 2.315 212 I HA -0.280 4.291 4.170 0.669 0.000 0.248 212 I C 2.555 178.712 176.117 0.068 0.000 1.117 212 I CA 1.397 62.619 61.300 -0.130 0.000 1.404 212 I CB -0.931 37.017 38.000 -0.088 0.000 1.071 212 I HN 0.347 nan 8.210 nan 0.000 0.419 213 K N 1.463 121.920 120.400 0.095 0.000 2.063 213 K HA -0.206 4.515 4.320 0.669 0.000 0.208 213 K C 1.704 178.345 176.600 0.068 0.000 1.048 213 K CA 1.596 57.990 56.287 0.178 0.000 0.928 213 K CB 0.009 32.596 32.500 0.146 0.000 0.713 213 K HN 0.357 nan 8.250 nan 0.000 0.442 214 E N -0.252 119.967 120.200 0.032 0.000 2.409 214 E HA -0.112 4.639 4.350 0.669 0.000 0.198 214 E C 1.096 177.726 176.600 0.050 0.000 1.024 214 E CA 0.558 56.971 56.400 0.022 0.000 0.861 214 E CB 0.166 29.875 29.700 0.016 0.000 0.788 214 E HN 0.212 nan 8.360 nan 0.000 0.521 215 R N 0.224 120.775 120.500 0.084 0.000 2.577 215 R HA 0.330 5.072 4.340 0.669 0.000 0.344 215 R C -0.180 176.186 176.300 0.110 0.000 1.037 215 R CA -0.166 56.013 56.100 0.132 0.000 1.102 215 R CB 0.717 31.145 30.300 0.212 0.000 1.313 215 R HN 0.065 nan 8.270 nan 0.000 0.561 216 I N 0.306 120.929 120.570 0.088 0.000 2.474 216 I HA 0.236 4.807 4.170 0.669 0.000 0.294 216 I C -0.831 175.292 176.117 0.009 0.000 1.005 216 I CA -0.916 60.431 61.300 0.079 0.000 1.113 216 I CB 1.685 39.809 38.000 0.207 0.000 1.289 216 I HN -0.077 nan 8.210 nan 0.000 0.436 217 D N 5.135 125.517 120.400 -0.031 0.000 2.414 217 D HA 0.000 5.041 4.640 0.669 0.000 0.242 217 D C 1.103 177.371 176.300 -0.055 0.000 1.129 217 D CA 0.345 54.312 54.000 -0.056 0.000 0.885 217 D CB 1.034 41.792 40.800 -0.069 0.000 1.198 217 D HN 0.525 nan 8.370 nan 0.000 0.437 218 E N 2.027 122.181 120.200 -0.077 0.000 2.130 218 E HA -0.208 4.543 4.350 0.669 0.000 0.196 218 E C 0.956 177.485 176.600 -0.119 0.000 0.998 218 E CA 1.000 57.336 56.400 -0.107 0.000 0.806 218 E CB 0.093 29.735 29.700 -0.096 0.000 0.738 218 E HN 0.457 nan 8.360 nan 0.000 0.459 219 K N 0.391 120.734 120.400 -0.095 0.000 2.374 219 K HA 0.131 4.853 4.320 0.669 0.000 0.196 219 K C 0.791 177.309 176.600 -0.136 0.000 1.023 219 K CA 0.030 56.252 56.287 -0.109 0.000 1.103 219 K CB 0.780 33.257 32.500 -0.039 0.000 0.848 219 K HN 0.000 nan 8.250 nan 0.000 0.528 220 G N 0.183 108.926 108.800 -0.095 0.000 2.621 220 G HA2 0.289 4.650 3.960 0.669 0.000 0.271 220 G HA3 0.289 4.650 3.960 0.669 0.000 0.271 220 G C -1.051 173.784 174.900 -0.108 0.000 1.236 220 G CA -0.272 44.826 45.100 -0.004 0.000 0.958 220 G HN 0.029 nan 8.290 nan 0.000 0.512 221 Y N -1.820 118.569 120.300 0.148 0.000 2.425 221 Y HA 0.422 5.370 4.550 0.664 0.000 0.344 221 Y C -0.803 175.255 175.900 0.263 0.000 0.969 221 Y CA -0.766 57.457 58.100 0.205 0.000 1.052 221 Y CB 2.247 40.803 38.460 0.159 0.000 1.215 221 Y HN 0.671 nan 8.280 nan 0.000 0.451 222 W N 6.159 127.587 121.300 0.213 0.000 2.329 222 W HA 0.674 5.774 4.660 0.734 0.000 0.312 222 W C -1.438 175.153 176.519 0.120 0.000 1.054 222 W CA -0.951 56.463 57.345 0.116 0.000 1.245 222 W CB 0.868 30.260 29.460 -0.113 0.000 1.255 222 W HN 0.365 nan 8.180 nan 0.000 0.436 223 V N 3.677 123.477 119.914 -0.189 0.000 2.769 223 V HA 0.891 5.412 4.120 0.669 0.000 0.312 223 V C -0.574 175.084 176.094 -0.727 0.000 1.061 223 V CA -0.793 61.334 62.300 -0.288 0.000 0.931 223 V CB 1.217 32.974 31.823 -0.110 0.000 1.010 223 V HN 0.575 nan 8.190 nan 0.000 0.433 224 S N 1.441 116.712 115.700 -0.715 0.000 2.565 224 S HA 0.531 5.402 4.470 0.669 0.000 0.269 224 S C -0.119 174.095 174.600 -0.644 0.000 1.153 224 S CA 0.004 57.754 58.200 -0.750 0.000 0.835 224 S CB 1.674 64.534 63.200 -0.566 0.000 1.122 224 S HN 1.355 nan 8.310 nan 0.000 0.462 225 Y N 1.603 121.646 120.300 -0.429 0.000 2.457 225 Y HA 0.379 4.963 4.550 0.056 0.000 0.292 225 Y C 1.104 176.913 175.900 -0.152 0.000 1.125 225 Y CA 0.480 58.410 58.100 -0.283 0.000 1.254 225 Y CB -0.804 37.553 38.460 -0.171 0.000 1.012 225 Y HN 0.462 nan 8.280 nan 0.000 0.555 226 S N 1.000 116.261 115.700 -0.731 0.000 2.580 226 S HA 0.335 5.206 4.470 0.669 0.000 0.274 226 S C 0.736 175.196 174.600 -0.232 0.000 1.329 226 S CA -0.110 57.810 58.200 -0.466 0.000 1.036 226 S CB 0.568 63.292 63.200 -0.794 0.000 0.919 226 S HN 0.525 nan 8.310 nan 0.000 0.515 227 S N 1.929 117.515 115.700 -0.190 0.000 2.855 227 S HA 0.234 5.106 4.470 0.669 0.000 0.249 227 S C 0.250 174.747 174.600 -0.172 0.000 1.033 227 S CA -0.136 57.984 58.200 -0.134 0.000 1.038 227 S CB -0.680 62.466 63.200 -0.089 0.000 0.960 227 S HN 1.037 nan 8.310 nan 0.000 0.548 228 S N 1.493 117.028 115.700 -0.274 0.000 2.593 228 S HA 0.142 5.014 4.470 0.669 0.000 0.300 228 S C 1.173 175.660 174.600 -0.188 0.000 1.267 228 S CA -0.581 57.431 58.200 -0.314 0.000 1.065 228 S CB -0.007 62.894 63.200 -0.499 0.000 0.807 228 S HN 0.491 nan 8.310 nan 0.000 0.499 229 L N 2.964 124.113 121.223 -0.123 0.000 2.141 229 L HA -0.086 4.655 4.340 0.669 0.000 0.209 229 L C 3.011 179.880 176.870 -0.003 0.000 1.094 229 L CA 1.516 56.334 54.840 -0.036 0.000 0.763 229 L CB -0.832 41.244 42.059 0.029 0.000 0.908 229 L HN 0.967 nan 8.230 nan 0.000 0.437 230 S N -0.268 115.434 115.700 0.003 0.000 2.357 230 S HA -0.127 4.744 4.470 0.669 0.000 0.221 230 S C 1.989 176.573 174.600 -0.026 0.000 1.031 230 S CA 1.196 59.426 58.200 0.051 0.000 0.982 230 S CB -0.192 63.033 63.200 0.042 0.000 0.853 230 S HN 0.155 nan 8.310 nan 0.000 0.458 231 V N 2.418 122.270 119.914 -0.102 0.000 2.287 231 V HA -0.164 4.357 4.120 0.669 0.000 0.248 231 V C 2.843 178.851 176.094 -0.143 0.000 1.053 231 V CA 2.246 64.491 62.300 -0.093 0.000 1.027 231 V CB -0.840 30.932 31.823 -0.085 0.000 0.646 231 V HN 0.468 nan 8.190 nan 0.000 0.447 232 R N -0.027 120.397 120.500 -0.125 0.000 2.096 232 R HA -0.189 4.552 4.340 0.669 0.000 0.235 232 R C 2.384 178.632 176.300 -0.087 0.000 1.127 232 R CA 1.521 57.547 56.100 -0.123 0.000 0.968 232 R CB -0.309 29.943 30.300 -0.080 0.000 0.861 232 R HN 0.361 nan 8.270 nan 0.000 0.440 233 K N 0.670 121.042 120.400 -0.046 0.000 2.057 233 K HA -0.045 4.676 4.320 0.669 0.000 0.206 233 K C 1.911 178.496 176.600 -0.025 0.000 1.050 233 K CA 1.841 58.117 56.287 -0.017 0.000 0.935 233 K CB -0.055 32.455 32.500 0.017 0.000 0.715 233 K HN -0.028 nan 8.250 nan 0.000 0.439 234 S N 0.767 116.445 115.700 -0.038 0.000 2.368 234 S HA -0.067 4.805 4.470 0.669 0.000 0.224 234 S C 1.852 176.408 174.600 -0.075 0.000 1.029 234 S CA 1.251 59.428 58.200 -0.038 0.000 0.988 234 S CB -0.363 62.817 63.200 -0.033 0.000 0.838 234 S HN 0.236 nan 8.310 nan 0.000 0.462 235 L N 1.059 122.176 121.223 -0.177 0.000 2.042 235 L HA -0.122 4.619 4.340 0.669 0.000 0.210 235 L C 2.268 179.152 176.870 0.023 0.000 1.076 235 L CA 1.126 55.831 54.840 -0.224 0.000 0.749 235 L CB -0.577 41.174 42.059 -0.512 0.000 0.893 235 L HN 0.304 nan 8.230 nan 0.000 0.432 236 L N -1.032 120.183 121.223 -0.013 0.000 2.093 236 L HA -0.179 4.562 4.340 0.669 0.000 0.208 236 L C 2.525 179.405 176.870 0.017 0.000 1.085 236 L CA 1.350 56.200 54.840 0.015 0.000 0.755 236 L CB -0.787 41.269 42.059 -0.005 0.000 0.904 236 L HN 0.241 nan 8.230 nan 0.000 0.435 237 T N 0.197 114.758 114.554 0.010 0.000 2.881 237 T HA -0.102 4.649 4.350 0.669 0.000 0.270 237 T C 1.687 176.394 174.700 0.012 0.000 1.068 237 T CA 1.034 63.139 62.100 0.008 0.000 1.131 237 T CB -0.105 68.768 68.868 0.009 0.000 0.871 237 T HN 0.225 nan 8.240 nan 0.000 0.479 238 L N 0.021 121.271 121.223 0.045 0.000 2.592 238 L HA 0.339 5.080 4.340 0.669 0.000 0.227 238 L C 1.895 178.725 176.870 -0.067 0.000 1.127 238 L CA 0.227 55.090 54.840 0.037 0.000 0.884 238 L CB -0.070 42.084 42.059 0.158 0.000 1.065 238 L HN 0.446 nan 8.230 nan 0.000 0.457 239 G N -0.489 108.281 108.800 -0.049 0.000 2.175 239 G HA2 -0.284 4.077 3.960 0.669 0.000 0.244 239 G HA3 -0.284 4.077 3.960 0.669 0.000 0.244 239 G C 0.189 174.988 174.900 -0.169 0.000 0.982 239 G CA -0.520 44.500 45.100 -0.132 0.000 0.641 239 G HN 0.152 nan 8.290 nan 0.000 0.527 240 F N 1.430 121.314 119.950 -0.110 0.000 2.459 240 F HA 0.454 5.390 4.527 0.683 0.000 0.346 240 F C 1.298 177.045 175.800 -0.090 0.000 1.128 240 F CA 0.230 58.160 58.000 -0.117 0.000 1.268 240 F CB 0.680 39.574 39.000 -0.176 0.000 1.161 240 F HN -0.136 nan 8.300 nan 0.000 0.583 241 K N 2.082 122.561 120.400 0.131 0.000 2.276 241 K HA 0.455 5.176 4.320 0.669 0.000 0.285 241 K C -1.168 175.488 176.600 0.093 0.000 1.062 241 K CA -0.471 55.859 56.287 0.071 0.000 0.918 241 K CB 1.221 33.747 32.500 0.044 0.000 1.055 241 K HN 0.284 nan 8.250 nan 0.000 0.477 242 V N 2.462 122.408 119.914 0.054 0.000 2.417 242 V HA 0.586 5.107 4.120 0.669 0.000 0.291 242 V C 0.517 176.635 176.094 0.040 0.000 1.024 242 V CA -0.684 61.637 62.300 0.034 0.000 0.861 242 V CB 1.390 33.204 31.823 -0.016 0.000 0.985 242 V HN 0.987 nan 8.190 nan 0.000 0.436 243 G N 2.831 111.667 108.800 0.060 0.000 3.022 243 G HA2 0.711 5.073 3.960 0.669 0.000 0.284 243 G HA3 0.711 5.073 3.960 0.669 0.000 0.284 243 G C -1.120 173.807 174.900 0.045 0.000 1.375 243 G CA -0.605 44.526 45.100 0.052 0.000 0.902 243 G HN 0.591 nan 8.290 nan 0.000 0.538 244 S N -0.540 115.177 115.700 0.028 0.000 2.513 244 S HA 0.718 5.590 4.470 0.669 0.000 0.299 244 S C 0.380 174.979 174.600 -0.001 0.000 1.087 244 S CA -0.456 57.749 58.200 0.010 0.000 1.012 244 S CB 1.721 64.917 63.200 -0.006 0.000 1.044 244 S HN 1.060 nan 8.310 nan 0.000 0.485 245 S N 1.587 117.276 115.700 -0.019 0.000 2.521 245 S HA 0.802 5.674 4.470 0.669 0.000 0.278 245 S C -0.137 174.440 174.600 -0.040 0.000 1.140 245 S CA -0.701 57.479 58.200 -0.034 0.000 1.028 245 S CB -0.112 63.052 63.200 -0.059 0.000 1.203 245 S HN 0.694 nan 8.310 nan 0.000 0.491 246 R N 0.459 120.931 120.500 -0.047 0.000 1.955 246 R HA -0.103 4.638 4.340 0.669 0.000 0.380 246 R C -0.640 175.623 176.300 -0.063 0.000 1.164 246 R CA 1.071 57.137 56.100 -0.056 0.000 0.888 246 R CB -1.996 28.276 30.300 -0.047 0.000 2.758 246 R HN 0.913 nan 8.270 nan 0.000 0.488 247 E N 2.377 122.524 120.200 -0.089 0.000 2.406 247 E HA 0.287 5.039 4.350 0.669 0.000 0.204 247 E C 0.726 177.261 176.600 -0.109 0.000 0.820 247 E CA 0.796 57.146 56.400 -0.084 0.000 1.136 247 E CB 0.165 29.822 29.700 -0.073 0.000 1.129 247 E HN 0.603 nan 8.360 nan 0.000 0.530 253 K N 0.922 121.304 120.400 -0.029 0.000 2.185 253 K HA 0.612 5.334 4.320 0.669 0.000 0.240 253 K C 0.101 176.677 176.600 -0.040 0.000 0.983 253 K CA -0.723 55.544 56.287 -0.034 0.000 0.873 253 K CB 2.114 34.595 32.500 -0.032 0.000 1.118 253 K HN 0.702 nan 8.250 nan 0.000 0.441 254 G N -0.021 108.748 108.800 -0.053 0.000 2.702 254 G HA2 0.466 4.827 3.960 0.669 0.000 0.254 254 G HA3 0.466 4.827 3.960 0.669 0.000 0.254 254 G C -0.931 173.936 174.900 -0.055 0.000 1.380 254 G CA -0.351 44.699 45.100 -0.083 0.000 1.042 254 G HN 0.407 nan 8.290 nan 0.000 0.557 255 T N -0.472 114.055 114.554 -0.045 0.000 2.921 255 T HA 0.527 5.278 4.350 0.669 0.000 0.297 255 T C -0.984 173.801 174.700 0.143 0.000 1.013 255 T CA -0.216 61.929 62.100 0.076 0.000 0.990 255 T CB 1.861 70.842 68.868 0.187 0.000 1.023 255 T HN 0.372 nan 8.240 nan 0.000 0.447 256 V N 2.163 122.177 119.914 0.167 0.000 2.531 256 V HA 0.913 5.434 4.120 0.669 0.000 0.301 256 V C -0.189 176.073 176.094 0.281 0.000 1.034 256 V CA -0.736 61.710 62.300 0.243 0.000 0.865 256 V CB 1.365 33.298 31.823 0.184 0.000 0.995 256 V HN 1.124 nan 8.190 nan 0.000 0.424 257 A N 3.277 126.313 122.820 0.361 0.000 2.515 257 A HA 0.990 5.711 4.320 0.669 0.000 0.296 257 A C -0.595 177.147 177.584 0.263 0.000 1.094 257 A CA -0.610 51.567 52.037 0.234 0.000 0.718 257 A CB 2.331 21.305 19.000 -0.044 0.000 1.307 257 A HN 0.904 nan 8.150 nan 0.000 0.408 258 S N -0.117 115.726 115.700 0.238 0.000 2.537 258 S HA 0.475 5.346 4.470 0.669 0.000 0.271 258 S C 0.159 174.784 174.600 0.042 0.000 1.148 258 S CA -0.583 57.653 58.200 0.060 0.000 0.868 258 S CB 0.896 63.855 63.200 -0.402 0.000 1.115 258 S HN 0.665 nan 8.310 nan 0.000 0.461 259 L N 2.284 123.414 121.223 -0.155 0.000 2.131 259 L HA 0.244 4.985 4.340 0.669 0.000 0.206 259 L C 1.487 178.245 176.870 -0.186 0.000 1.087 259 L CA 0.994 55.639 54.840 -0.326 0.000 0.767 259 L CB -0.122 41.673 42.059 -0.441 0.000 0.917 259 L HN 0.540 nan 8.230 nan 0.000 0.441 260 K N -1.383 118.922 120.400 -0.157 0.000 2.521 260 K HA 0.322 5.043 4.320 0.669 0.000 0.213 260 K C 0.060 176.602 176.600 -0.097 0.000 1.223 260 K CA 0.048 56.267 56.287 -0.114 0.000 1.013 260 K CB 1.144 33.584 32.500 -0.100 0.000 1.017 260 K HN 0.085 nan 8.250 nan 0.000 0.591 261 A N 1.585 124.310 122.820 -0.159 0.000 2.252 261 A HA 0.624 5.345 4.320 0.669 0.000 0.305 261 A C -2.503 175.073 177.584 -0.014 0.000 1.097 261 A CA -1.430 50.539 52.037 -0.112 0.000 0.849 261 A CB 0.056 18.893 19.000 -0.272 0.000 1.142 261 A HN -0.105 nan 8.150 nan 0.000 0.499 262 P HA 0.385 nan 4.420 nan 0.000 0.275 262 P C -0.825 176.616 177.300 0.235 0.000 1.228 262 P CA -0.104 63.078 63.100 0.136 0.000 0.786 262 P CB 1.025 32.797 31.700 0.120 0.000 0.927 263 V N 0.110 120.123 119.914 0.166 0.000 2.876 263 V HA 0.699 5.221 4.120 0.669 0.000 0.312 263 V C -2.785 173.372 176.094 0.105 0.000 1.085 263 V CA -2.971 59.440 62.300 0.184 0.000 0.945 263 V CB 1.404 33.329 31.823 0.169 0.000 1.017 263 V HN 0.283 nan 8.190 nan 0.000 0.428 264 P HA 0.399 nan 4.420 nan 0.000 0.267 264 P C -2.559 174.766 177.300 0.040 0.000 1.205 264 P CA -0.567 62.560 63.100 0.046 0.000 0.765 264 P CB -0.046 31.671 31.700 0.029 0.000 0.828 268 E N 1.289 121.487 120.200 -0.003 0.000 2.106 268 E HA -0.182 4.569 4.350 0.669 0.000 0.192 268 E C 1.066 177.665 176.600 -0.002 0.000 0.984 268 E CA 2.106 58.505 56.400 -0.002 0.000 0.806 268 E CB 0.041 29.740 29.700 -0.001 0.000 0.750 268 E HN 0.547 nan 8.360 nan 0.000 0.458 269 N N 0.238 118.936 118.700 -0.004 0.000 2.270 269 N HA -0.141 5.000 4.740 0.669 0.000 0.181 269 N C 1.662 177.168 175.510 -0.006 0.000 1.016 269 N CA 1.216 54.264 53.050 -0.004 0.000 0.870 269 N CB -0.318 38.166 38.487 -0.005 0.000 0.979 269 N HN 0.200 nan 8.380 nan 0.000 0.431 270 E N 0.262 120.457 120.200 -0.008 0.000 2.072 270 E HA -0.093 4.658 4.350 0.669 0.000 0.191 270 E C 1.832 178.428 176.600 -0.007 0.000 0.985 270 E CA 1.135 57.529 56.400 -0.012 0.000 0.801 270 E CB -0.022 29.670 29.700 -0.014 0.000 0.750 270 E HN 0.195 nan 8.360 nan 0.000 0.452 271 V N 1.238 121.150 119.914 -0.004 0.000 2.343 271 V HA -0.281 4.240 4.120 0.669 0.000 0.247 271 V C 2.431 178.526 176.094 0.001 0.000 1.051 271 V CA 1.968 64.267 62.300 -0.002 0.000 1.036 271 V CB -0.516 31.307 31.823 -0.000 0.000 0.654 271 V HN 0.205 nan 8.190 nan 0.000 0.451 272 R N 0.304 120.805 120.500 0.002 0.000 2.083 272 R HA -0.214 4.527 4.340 0.669 0.000 0.237 272 R C 2.413 178.719 176.300 0.009 0.000 1.137 272 R CA 1.946 58.049 56.100 0.005 0.000 0.951 272 R CB -0.200 30.103 30.300 0.005 0.000 0.851 272 R HN 0.496 nan 8.270 nan 0.000 0.434 273 K N 0.066 120.470 120.400 0.007 0.000 2.057 273 K HA -0.161 4.560 4.320 0.669 0.000 0.207 273 K C 2.043 178.656 176.600 0.020 0.000 1.049 273 K CA 1.153 57.449 56.287 0.014 0.000 0.931 273 K CB -0.268 32.234 32.500 0.003 0.000 0.714 273 K HN 0.112 nan 8.250 nan 0.000 0.440 274 L N 0.993 122.222 121.223 0.010 0.000 2.131 274 L HA -0.147 4.594 4.340 0.669 0.000 0.210 274 L C 1.942 178.820 176.870 0.013 0.000 1.092 274 L CA 1.436 56.282 54.840 0.011 0.000 0.759 274 L CB -0.091 41.967 42.059 -0.000 0.000 0.903 274 L HN -0.072 nan 8.230 nan 0.000 0.435 275 V N -1.233 118.688 119.914 0.011 0.000 2.446 275 V HA -0.163 4.358 4.120 0.669 0.000 0.244 275 V C 2.244 178.345 176.094 0.012 0.000 1.039 275 V CA 1.468 63.773 62.300 0.008 0.000 1.045 275 V CB -0.219 31.608 31.823 0.006 0.000 0.681 275 V HN 0.335 nan 8.190 nan 0.000 0.459 276 L N -0.531 120.702 121.223 0.017 0.000 2.168 276 L HA 0.103 4.844 4.340 0.669 0.000 0.203 276 L C 1.542 178.432 176.870 0.034 0.000 1.078 276 L CA 0.466 55.319 54.840 0.021 0.000 0.780 276 L CB -0.323 41.749 42.059 0.023 0.000 0.939 276 L HN 0.265 nan 8.230 nan 0.000 0.451 277 S N 0.585 116.319 115.700 0.055 0.000 2.563 277 S HA 0.026 4.898 4.470 0.669 0.000 0.294 277 S C -1.469 173.181 174.600 0.083 0.000 1.279 277 S CA -1.028 57.236 58.200 0.106 0.000 1.069 277 S CB 0.815 64.101 63.200 0.143 0.000 0.828 277 S HN -0.040 nan 8.310 nan 0.000 0.497 278 P HA 0.050 nan 4.420 nan 0.000 0.223 278 P C 0.436 177.573 177.300 -0.271 0.000 1.151 278 P CA 0.871 63.876 63.100 -0.158 0.000 0.787 278 P CB 0.047 31.573 31.700 -0.289 0.000 0.788 279 F N -0.403 119.483 119.950 -0.107 0.000 2.780 279 F HA 0.172 5.101 4.527 0.669 0.000 0.299 279 F C 1.612 177.440 175.800 0.046 0.000 1.146 279 F CA -0.062 57.905 58.000 -0.055 0.000 1.428 279 F CB -0.961 38.078 39.000 0.065 0.000 1.115 279 F HN -0.196 nan 8.300 nan 0.000 0.583 280 A N 1.282 124.195 122.820 0.156 0.000 3.051 280 A HA 0.436 5.157 4.320 0.669 0.000 0.257 280 A C -0.089 177.540 177.584 0.076 0.000 1.785 280 A CA 0.114 52.216 52.037 0.109 0.000 1.420 280 A CB -1.314 17.722 19.000 0.061 0.000 1.063 280 A HN 0.019 nan 8.150 nan 0.000 0.630 281 V N 1.509 121.503 119.914 0.134 0.000 2.656 281 V HA 0.365 4.886 4.120 0.669 0.000 0.307 281 V C -2.349 173.891 176.094 0.244 0.000 1.051 281 V CA -1.766 60.598 62.300 0.107 0.000 0.893 281 V CB 2.056 33.852 31.823 -0.047 0.000 0.999 281 V HN 0.421 nan 8.190 nan 0.000 0.426 285 D N 0.777 121.240 120.400 0.105 0.000 3.250 285 D HA 0.155 5.196 4.640 0.669 0.000 0.252 285 D C 0.090 176.445 176.300 0.092 0.000 1.342 285 D CA -0.097 53.962 54.000 0.098 0.000 0.807 285 D CB 0.488 41.346 40.800 0.096 0.000 1.449 285 D HN 0.512 nan 8.370 nan 0.000 0.610 286 E N 0.299 120.548 120.200 0.083 0.000 2.097 286 E HA -0.173 4.578 4.350 0.669 0.000 0.196 286 E C 1.140 177.781 176.600 0.067 0.000 1.000 286 E CA 0.899 57.342 56.400 0.071 0.000 0.804 286 E CB 0.326 30.063 29.700 0.062 0.000 0.740 286 E HN 0.162 nan 8.360 nan 0.000 0.454 287 K N -0.087 120.354 120.400 0.068 0.000 2.374 287 K HA 0.155 4.877 4.320 0.669 0.000 0.196 287 K C 0.502 177.142 176.600 0.067 0.000 1.023 287 K CA 0.014 56.339 56.287 0.062 0.000 1.103 287 K CB 0.407 32.941 32.500 0.058 0.000 0.848 287 K HN 0.113 nan 8.250 nan 0.000 0.528 288 L N 2.023 123.292 121.223 0.076 0.000 3.865 288 L HA -0.250 4.492 4.340 0.669 0.000 0.408 288 L C 0.182 177.088 176.870 0.060 0.000 1.209 288 L CA 1.192 56.078 54.840 0.077 0.000 0.940 288 L CB -1.329 40.785 42.059 0.092 0.000 1.971 288 L HN 0.327 nan 8.230 nan 0.000 0.899 289 D N -1.561 118.876 120.400 0.062 0.000 2.538 289 D HA 0.070 5.112 4.640 0.669 0.000 0.241 289 D C 0.534 176.876 176.300 0.069 0.000 1.297 289 D CA -0.381 53.655 54.000 0.060 0.000 0.804 289 D CB 0.369 41.205 40.800 0.059 0.000 1.122 289 D HN 0.382 nan 8.370 nan 0.000 0.519 290 K N 1.313 121.758 120.400 0.074 0.000 2.355 290 K HA 0.061 4.782 4.320 0.669 0.000 0.270 290 K C 0.146 176.795 176.600 0.083 0.000 1.003 290 K CA -0.229 56.110 56.287 0.087 0.000 0.957 290 K CB 0.855 33.410 32.500 0.092 0.000 0.939 290 K HN -0.067 nan 8.250 nan 0.000 0.482 291 E N 4.371 124.633 120.200 0.103 0.000 2.376 291 E HA -0.021 4.730 4.350 0.669 0.000 0.266 291 E C -1.913 174.734 176.600 0.079 0.000 1.009 291 E CA -1.579 54.894 56.400 0.120 0.000 0.902 291 E CB 0.787 30.612 29.700 0.208 0.000 0.972 291 E HN 0.521 nan 8.360 nan 0.000 0.439 292 P HA -0.252 nan 4.420 nan 0.000 0.218 292 P C 1.309 178.590 177.300 -0.032 0.000 1.165 292 P CA 1.370 64.465 63.100 -0.009 0.000 0.922 292 P CB 0.123 31.787 31.700 -0.059 0.000 0.794 293 L N -0.863 120.330 121.223 -0.049 0.000 2.189 293 L HA -0.226 4.516 4.340 0.669 0.000 0.214 293 L C 2.276 179.154 176.870 0.014 0.000 1.097 293 L CA 1.579 56.409 54.840 -0.017 0.000 0.764 293 L CB -0.817 41.085 42.059 -0.262 0.000 0.900 293 L HN 0.122 nan 8.230 nan 0.000 0.436 294 E N -0.316 119.861 120.200 -0.039 0.000 2.158 294 E HA -0.146 4.605 4.350 0.669 0.000 0.191 294 E C 2.218 178.725 176.600 -0.154 0.000 0.982 294 E CA 0.541 56.749 56.400 -0.320 0.000 0.823 294 E CB 0.153 29.656 29.700 -0.328 0.000 0.766 294 E HN 0.359 nan 8.360 nan 0.000 0.468 295 I N 1.107 121.667 120.570 -0.016 0.000 2.226 295 I HA -0.216 4.355 4.170 0.669 0.000 0.245 295 I C 2.430 178.600 176.117 0.088 0.000 1.100 295 I CA 0.894 62.225 61.300 0.052 0.000 1.374 295 I CB -0.834 37.203 38.000 0.062 0.000 1.057 295 I HN 0.196 nan 8.210 nan 0.000 0.413 296 L N 1.093 122.366 121.223 0.082 0.000 2.017 296 L HA -0.140 4.601 4.340 0.669 0.000 0.208 296 L C 2.410 179.385 176.870 0.174 0.000 1.073 296 L CA 1.743 56.677 54.840 0.157 0.000 0.745 296 L CB -0.650 41.536 42.059 0.211 0.000 0.894 296 L HN 0.079 nan 8.230 nan 0.000 0.432 297 I N -0.229 120.338 120.570 -0.005 0.000 2.127 297 I HA -0.341 4.230 4.170 0.669 0.000 0.241 297 I C 2.163 178.315 176.117 0.059 0.000 1.075 297 I CA 1.593 62.822 61.300 -0.118 0.000 1.334 297 I CB -0.653 37.125 38.000 -0.370 0.000 1.040 297 I HN 0.292 nan 8.210 nan 0.000 0.405 298 D N 0.115 120.573 120.400 0.096 0.000 2.133 298 D HA -0.275 4.766 4.640 0.669 0.000 0.192 298 D C 1.907 178.300 176.300 0.155 0.000 1.001 298 D CA 1.604 55.699 54.000 0.159 0.000 0.844 298 D CB -0.591 40.309 40.800 0.166 0.000 0.944 298 D HN 0.382 nan 8.370 nan 0.000 0.447 299 Y N 1.345 121.678 120.300 0.054 0.000 2.081 299 Y HA -0.231 4.726 4.550 0.678 0.000 0.280 299 Y C 2.269 178.185 175.900 0.027 0.000 1.163 299 Y CA 1.563 59.691 58.100 0.046 0.000 1.135 299 Y CB -0.581 37.923 38.460 0.074 0.000 0.970 299 Y HN -0.046 nan 8.280 nan 0.000 0.498 300 L N -0.455 120.831 121.223 0.106 0.000 2.079 300 L HA -0.266 4.475 4.340 0.669 0.000 0.210 300 L C 2.514 179.414 176.870 0.050 0.000 1.081 300 L CA 1.227 56.108 54.840 0.068 0.000 0.752 300 L CB -0.666 41.543 42.059 0.251 0.000 0.896 300 L HN 0.337 nan 8.230 nan 0.000 0.433 301 L N -0.723 120.526 121.223 0.045 0.000 2.056 301 L HA -0.188 4.553 4.340 0.669 0.000 0.207 301 L C 2.807 179.660 176.870 -0.029 0.000 1.078 301 L CA 1.064 55.929 54.840 0.041 0.000 0.749 301 L CB -0.494 41.603 42.059 0.063 0.000 0.901 301 L HN 0.203 nan 8.230 nan 0.000 0.433 302 K N 0.020 120.368 120.400 -0.088 0.000 2.002 302 K HA -0.109 4.612 4.320 0.669 0.000 0.209 302 K C 2.106 178.546 176.600 -0.267 0.000 1.048 302 K CA 1.112 57.315 56.287 -0.140 0.000 0.930 302 K CB -0.555 31.869 32.500 -0.127 0.000 0.714 302 K HN 0.112 nan 8.250 nan 0.000 0.438 303 V N 0.428 120.053 119.914 -0.482 0.000 2.252 303 V HA -0.249 4.272 4.120 0.669 0.000 0.249 303 V C 1.547 177.219 176.094 -0.703 0.000 1.056 303 V CA 1.658 63.503 62.300 -0.759 0.000 1.022 303 V CB -0.592 30.485 31.823 -1.244 0.000 0.641 303 V HN 0.252 nan 8.190 nan 0.000 0.445 304 Y N 1.512 121.640 120.300 -0.287 0.000 2.581 304 Y HA 0.180 5.131 4.550 0.668 0.000 0.346 304 Y C 1.060 176.886 175.900 -0.124 0.000 1.147 304 Y CA -0.497 57.489 58.100 -0.188 0.000 1.353 304 Y CB -1.080 37.297 38.460 -0.138 0.000 1.187 304 Y HN 0.401 nan 8.280 nan 0.000 0.505 305 K N -0.213 120.144 120.400 -0.071 0.000 5.095 305 K HA -0.250 4.471 4.320 0.669 0.000 0.311 305 K C -0.405 176.197 176.600 0.002 0.000 0.785 305 K CA 1.031 57.293 56.287 -0.041 0.000 0.935 305 K CB -1.898 30.578 32.500 -0.039 0.000 1.912 305 K HN 0.660 nan 8.250 nan 0.000 0.396 306 I N -0.348 120.224 120.570 0.004 0.000 4.864 306 I HA -0.031 4.541 4.170 0.669 0.000 0.337 306 I C 0.302 176.423 176.117 0.007 0.000 1.283 306 I CA 0.170 61.480 61.300 0.017 0.000 1.350 306 I CB 0.889 38.912 38.000 0.038 0.000 1.412 306 I HN 0.744 nan 8.210 nan 0.000 0.487 307 S N 0.000 115.698 115.700 -0.003 0.000 2.498 307 S HA 0.000 4.871 4.470 0.669 0.000 0.327 307 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 307 S CB 0.000 63.205 63.200 0.009 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517