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 3nt5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEKPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 S N 3.073 118.770 115.700 -0.004 0.000 2.632 2 S HA 0.689 5.160 4.470 0.002 0.000 0.267 2 S C -0.370 174.227 174.600 -0.005 0.000 1.276 2 S CA -0.778 57.416 58.200 -0.009 0.000 0.998 2 S CB 1.858 65.054 63.200 -0.007 0.000 0.953 2 S HN 0.667 nan 8.310 nan 0.000 0.547 3 L N 1.538 122.753 121.223 -0.013 0.000 2.331 3 L HA 0.444 4.785 4.340 0.002 0.000 0.278 3 L C 0.099 176.981 176.870 0.021 0.000 1.106 3 L CA -0.039 54.798 54.840 -0.005 0.000 0.824 3 L CB 0.472 42.507 42.059 -0.041 0.000 1.142 3 L HN 0.716 nan 8.230 nan 0.000 0.443 4 R N 6.215 126.740 120.500 0.041 0.000 2.229 4 R HA 0.547 4.889 4.340 0.002 0.000 0.332 4 R C -0.964 175.380 176.300 0.074 0.000 0.989 4 R CA -0.269 55.862 56.100 0.052 0.000 0.842 4 R CB 0.838 31.167 30.300 0.049 0.000 1.119 4 R HN 0.604 nan 8.270 nan 0.000 0.456 5 I N 1.611 122.225 120.570 0.075 0.000 2.433 5 I HA 0.378 4.549 4.170 0.002 0.000 0.292 5 I C 0.474 176.643 176.117 0.086 0.000 1.001 5 I CA -0.686 60.671 61.300 0.095 0.000 1.119 5 I CB 2.238 40.293 38.000 0.091 0.000 1.289 5 I HN 0.645 nan 8.210 nan 0.000 0.438 6 G N 5.398 114.253 108.800 0.091 0.000 2.372 6 G HA2 0.578 4.539 3.960 0.002 0.000 0.323 6 G HA3 0.578 4.539 3.960 0.002 0.000 0.323 6 G C -0.901 174.048 174.900 0.081 0.000 1.152 6 G CA -0.322 44.831 45.100 0.088 0.000 0.906 6 G HN 0.332 nan 8.290 nan 0.000 0.460 7 V N 3.710 123.676 119.914 0.088 0.000 2.347 7 V HA 0.320 4.442 4.120 0.002 0.000 0.280 7 V C 0.026 176.174 176.094 0.089 0.000 1.021 7 V CA -0.559 61.791 62.300 0.083 0.000 0.847 7 V CB 1.065 32.938 31.823 0.085 0.000 0.990 7 V HN 0.622 nan 8.190 nan 0.000 0.444 8 I N 4.352 124.967 120.570 0.075 0.000 2.291 8 I HA 0.692 4.863 4.170 0.002 0.000 0.290 8 I C 0.861 177.033 176.117 0.093 0.000 1.050 8 I CA -0.107 61.241 61.300 0.079 0.000 1.245 8 I CB 0.982 39.017 38.000 0.059 0.000 1.405 8 I HN 0.854 nan 8.210 nan 0.000 0.478 9 G N 3.276 112.140 108.800 0.106 0.000 2.740 9 G HA2 -0.153 3.809 3.960 0.002 0.000 0.267 9 G HA3 -0.153 3.809 3.960 0.002 0.000 0.267 9 G C 0.106 175.076 174.900 0.116 0.000 0.971 9 G CA -0.301 44.873 45.100 0.124 0.000 1.288 9 G HN 0.770 nan 8.290 nan 0.000 0.615 10 T N -0.281 114.335 114.554 0.103 0.000 3.535 10 T HA 0.559 4.910 4.350 0.002 0.000 0.238 10 T C 1.313 176.071 174.700 0.095 0.000 0.909 10 T CA 0.794 62.954 62.100 0.100 0.000 0.928 10 T CB 0.520 69.442 68.868 0.090 0.000 1.134 10 T HN 1.439 nan 8.240 nan 0.000 0.627 11 G N 0.133 108.995 108.800 0.104 0.000 2.543 11 G HA2 0.558 4.519 3.960 0.002 0.000 0.290 11 G HA3 0.558 4.519 3.960 0.002 0.000 0.290 11 G C 1.223 176.177 174.900 0.090 0.000 1.310 11 G CA -0.511 44.649 45.100 0.102 0.000 1.025 11 G HN 0.421 nan 8.290 nan 0.000 0.502 12 A N -0.505 122.368 122.820 0.089 0.000 1.884 12 A HA -0.165 4.156 4.320 0.002 0.000 0.219 12 A C 2.334 179.937 177.584 0.032 0.000 1.197 12 A CA 2.146 54.225 52.037 0.070 0.000 0.637 12 A CB -0.560 18.495 19.000 0.092 0.000 0.827 12 A HN 0.515 nan 8.150 nan 0.000 0.450 13 I N -0.273 120.319 120.570 0.037 0.000 2.500 13 I HA -0.002 4.169 4.170 0.002 0.000 0.252 13 I C 2.381 178.410 176.117 -0.146 0.000 1.142 13 I CA 1.058 62.313 61.300 -0.076 0.000 1.451 13 I CB -0.891 37.100 38.000 -0.015 0.000 1.093 13 I HN 0.247 nan 8.210 nan 0.000 0.430 14 G N -0.168 108.644 108.800 0.020 0.000 2.432 14 G HA2 -0.253 3.708 3.960 0.002 0.000 0.219 14 G HA3 -0.253 3.708 3.960 0.002 0.000 0.219 14 G C 1.826 176.759 174.900 0.054 0.000 1.135 14 G CA 0.609 45.759 45.100 0.084 0.000 0.767 14 G HN 0.313 nan 8.290 nan 0.000 0.550 15 K N -0.196 120.233 120.400 0.049 0.000 2.097 15 K HA -0.024 4.298 4.320 0.002 0.000 0.205 15 K C 2.442 179.037 176.600 -0.009 0.000 1.050 15 K CA 0.969 57.313 56.287 0.095 0.000 0.938 15 K CB -0.020 32.577 32.500 0.161 0.000 0.718 15 K HN 0.044 nan 8.250 nan 0.000 0.442 16 E N 0.271 120.413 120.200 -0.097 0.000 2.077 16 E HA -0.164 4.187 4.350 0.002 0.000 0.193 16 E C 1.907 178.403 176.600 -0.173 0.000 0.989 16 E CA 1.353 57.647 56.400 -0.176 0.000 0.800 16 E CB -0.083 29.441 29.700 -0.294 0.000 0.746 16 E HN 0.344 nan 8.360 nan 0.000 0.452 17 H N -0.062 118.930 119.070 -0.130 0.000 2.326 17 H HA -0.003 4.554 4.556 0.002 0.000 0.301 17 H C 2.399 177.626 175.328 -0.169 0.000 1.081 17 H CA 1.075 57.034 56.048 -0.148 0.000 1.334 17 H CB -0.447 29.242 29.762 -0.123 0.000 1.385 17 H HN 0.165 nan 8.280 nan 0.000 0.504 18 I N 0.930 121.476 120.570 -0.040 0.000 2.264 18 I HA -0.314 3.857 4.170 0.002 0.000 0.248 18 I C 2.402 178.301 176.117 -0.363 0.000 1.111 18 I CA 1.529 62.730 61.300 -0.165 0.000 1.382 18 I CB -0.157 37.757 38.000 -0.143 0.000 1.060 18 I HN 0.229 nan 8.210 nan 0.000 0.418 19 N N 1.256 119.667 118.700 -0.482 0.000 2.106 19 N HA -0.231 4.510 4.740 0.002 0.000 0.188 19 N C 2.021 177.389 175.510 -0.235 0.000 1.029 19 N CA 1.670 54.402 53.050 -0.530 0.000 0.848 19 N CB -0.138 38.125 38.487 -0.372 0.000 1.007 19 N HN 0.290 nan 8.380 nan 0.000 0.423 20 R N 0.401 120.820 120.500 -0.134 0.000 2.073 20 R HA -0.038 4.304 4.340 0.002 0.000 0.234 20 R C 2.185 178.441 176.300 -0.074 0.000 1.134 20 R CA 1.655 57.714 56.100 -0.069 0.000 0.952 20 R CB -0.974 29.318 30.300 -0.015 0.000 0.850 20 R HN 0.272 nan 8.270 nan 0.000 0.433 21 I N 1.451 121.970 120.570 -0.085 0.000 2.208 21 I HA -0.250 3.922 4.170 0.002 0.000 0.245 21 I C 2.139 178.211 176.117 -0.073 0.000 1.097 21 I CA 1.810 63.063 61.300 -0.078 0.000 1.363 21 I CB -0.438 37.515 38.000 -0.077 0.000 1.051 21 I HN 0.313 nan 8.210 nan 0.000 0.413 22 T N 0.428 114.918 114.554 -0.106 0.000 2.812 22 T HA -0.045 4.306 4.350 0.002 0.000 0.264 22 T C 1.456 176.122 174.700 -0.057 0.000 1.042 22 T CA 1.243 63.292 62.100 -0.084 0.000 1.140 22 T CB -0.051 68.745 68.868 -0.121 0.000 0.870 22 T HN 0.291 nan 8.240 nan 0.000 0.445 23 N N -0.261 118.399 118.700 -0.066 0.000 2.171 23 N HA 0.233 4.975 4.740 0.002 0.000 0.212 23 N C 1.178 176.674 175.510 -0.024 0.000 1.184 23 N CA 0.189 53.219 53.050 -0.033 0.000 0.888 23 N CB 0.891 39.365 38.487 -0.020 0.000 1.038 23 N HN 0.297 nan 8.380 nan 0.000 0.517 24 K N -0.411 119.971 120.400 -0.032 0.000 2.485 24 K HA 0.336 4.657 4.320 0.002 0.000 0.200 24 K C 0.697 177.285 176.600 -0.020 0.000 1.352 24 K CA 0.123 56.398 56.287 -0.020 0.000 0.953 24 K CB 1.109 33.600 32.500 -0.015 0.000 1.387 24 K HN -0.108 nan 8.250 nan 0.000 0.512 25 L N 0.197 121.402 121.223 -0.030 0.000 2.744 25 L HA 0.307 4.648 4.340 0.002 0.000 0.218 25 L C 0.351 177.204 176.870 -0.028 0.000 1.190 25 L CA -0.590 54.231 54.840 -0.032 0.000 0.869 25 L CB 0.975 43.007 42.059 -0.046 0.000 1.652 25 L HN -0.014 nan 8.230 nan 0.000 0.519 26 S N -1.247 114.435 115.700 -0.031 0.000 2.538 26 S HA 0.612 5.083 4.470 0.002 0.000 0.288 26 S C -0.027 174.554 174.600 -0.032 0.000 1.108 26 S CA 0.135 58.319 58.200 -0.027 0.000 0.971 26 S CB 1.460 64.646 63.200 -0.022 0.000 1.041 26 S HN 1.004 nan 8.310 nan 0.000 0.483 27 G N 1.745 110.529 108.800 -0.027 0.000 2.204 27 G HA2 0.345 4.306 3.960 0.002 0.000 0.244 27 G HA3 0.345 4.306 3.960 0.002 0.000 0.244 27 G C 0.048 174.930 174.900 -0.030 0.000 1.062 27 G CA -0.089 44.993 45.100 -0.029 0.000 0.798 27 G HN 1.706 nan 8.290 nan 0.000 0.496 28 A N -0.684 122.124 122.820 -0.021 0.000 2.599 28 A HA 0.864 5.186 4.320 0.002 0.000 0.294 28 A C -0.548 177.032 177.584 -0.006 0.000 1.055 28 A CA 0.223 52.253 52.037 -0.012 0.000 0.683 28 A CB 1.163 20.155 19.000 -0.013 0.000 1.278 28 A HN 1.639 nan 8.150 nan 0.000 0.412 29 E N 0.997 121.201 120.200 0.006 0.000 2.429 29 E HA 0.708 5.059 4.350 0.002 0.000 0.276 29 E C -1.428 175.185 176.600 0.022 0.000 0.953 29 E CA -0.966 55.439 56.400 0.009 0.000 0.787 29 E CB 1.423 31.130 29.700 0.012 0.000 1.307 29 E HN 0.374 nan 8.360 nan 0.000 0.458 30 I N 2.804 123.388 120.570 0.023 0.000 2.312 30 I HA 0.126 4.298 4.170 0.002 0.000 0.290 30 I C 0.696 176.845 176.117 0.055 0.000 1.008 30 I CA -0.792 60.532 61.300 0.040 0.000 1.226 30 I CB 0.970 38.989 38.000 0.033 0.000 1.371 30 I HN 0.645 nan 8.210 nan 0.000 0.468 31 V N 2.933 122.889 119.914 0.071 0.000 3.159 31 V HA 0.841 4.962 4.120 0.002 0.000 0.333 31 V C 0.289 176.456 176.094 0.121 0.000 1.424 31 V CA -0.170 62.178 62.300 0.080 0.000 1.125 31 V CB 0.231 32.100 31.823 0.076 0.000 1.075 31 V HN 0.816 nan 8.190 nan 0.000 0.482 32 A N 0.405 123.305 122.820 0.135 0.000 2.540 32 A HA 0.650 4.971 4.320 0.002 0.000 0.315 32 A C -0.973 176.723 177.584 0.187 0.000 1.037 32 A CA 0.114 52.284 52.037 0.222 0.000 0.940 32 A CB 0.869 20.039 19.000 0.284 0.000 1.262 32 A HN 1.671 nan 8.150 nan 0.000 0.377 33 V N -0.618 119.415 119.914 0.198 0.000 3.078 33 V HA 1.020 5.141 4.120 0.002 0.000 0.311 33 V C -0.545 175.662 176.094 0.189 0.000 1.138 33 V CA 0.102 62.497 62.300 0.160 0.000 1.007 33 V CB 1.733 33.623 31.823 0.112 0.000 1.045 33 V HN 2.111 nan 8.190 nan 0.000 0.432 34 T N 1.221 115.866 114.554 0.152 0.000 3.172 34 T HA 0.546 4.897 4.350 0.002 0.000 0.320 34 T C -1.272 173.489 174.700 0.101 0.000 1.085 34 T CA -0.096 62.086 62.100 0.138 0.000 1.052 34 T CB 1.539 70.504 68.868 0.162 0.000 1.107 34 T HN 1.193 nan 8.240 nan 0.000 0.458 35 D N 1.909 122.357 120.400 0.080 0.000 2.592 35 D HA 0.605 5.246 4.640 0.002 0.000 0.259 35 D C 0.654 176.985 176.300 0.051 0.000 1.144 35 D CA -0.482 53.558 54.000 0.067 0.000 1.080 35 D CB 1.956 42.789 40.800 0.055 0.000 1.225 35 D HN 0.270 nan 8.370 nan 0.000 0.619 36 V N 0.489 120.422 119.914 0.032 0.000 3.523 36 V HA 0.161 4.283 4.120 0.002 0.000 0.255 36 V C 0.270 176.358 176.094 -0.010 0.000 1.226 36 V CA 0.287 62.593 62.300 0.009 0.000 1.092 36 V CB -0.171 31.646 31.823 -0.010 0.000 0.817 36 V HN 0.513 nan 8.190 nan 0.000 0.458 37 N N 1.117 119.812 118.700 -0.008 0.000 3.034 37 N HA 0.057 4.798 4.740 0.002 0.000 0.265 37 N C 1.109 176.622 175.510 0.005 0.000 1.166 37 N CA 0.225 53.269 53.050 -0.010 0.000 1.081 37 N CB 0.685 39.164 38.487 -0.013 0.000 1.378 37 N HN 0.480 nan 8.380 nan 0.000 0.520 38 Q N 1.105 120.909 119.800 0.007 0.000 2.197 38 Q HA -0.272 4.069 4.340 0.002 0.000 0.211 38 Q C 1.429 177.434 176.000 0.007 0.000 0.993 38 Q CA 2.055 57.866 55.803 0.013 0.000 0.883 38 Q CB 0.015 28.759 28.738 0.010 0.000 0.916 38 Q HN 0.725 nan 8.270 nan 0.000 0.418 39 E N -0.858 119.342 120.200 0.000 0.000 2.051 39 E HA -0.241 4.110 4.350 0.002 0.000 0.192 39 E C 1.870 178.470 176.600 0.001 0.000 0.991 39 E CA 1.011 57.409 56.400 -0.003 0.000 0.799 39 E CB -0.286 29.409 29.700 -0.008 0.000 0.748 39 E HN 0.513 nan 8.360 nan 0.000 0.449 40 A N 1.434 124.257 122.820 0.004 0.000 1.903 40 A HA -0.249 4.072 4.320 0.002 0.000 0.219 40 A C 2.448 180.044 177.584 0.020 0.000 1.191 40 A CA 2.410 54.453 52.037 0.010 0.000 0.638 40 A CB -1.069 17.940 19.000 0.015 0.000 0.823 40 A HN 0.450 nan 8.150 nan 0.000 0.451 41 A N -1.334 121.504 122.820 0.030 0.000 1.972 41 A HA -0.214 4.107 4.320 0.002 0.000 0.219 41 A C 2.104 179.706 177.584 0.031 0.000 1.169 41 A CA 1.738 53.801 52.037 0.043 0.000 0.635 41 A CB -0.500 18.531 19.000 0.051 0.000 0.810 41 A HN 0.686 nan 8.150 nan 0.000 0.446 42 Q N -0.701 119.107 119.800 0.014 0.000 2.230 42 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 42 Q C 1.922 177.921 176.000 -0.002 0.000 0.963 42 Q CA 1.189 56.993 55.803 0.002 0.000 0.866 42 Q CB -0.017 28.716 28.738 -0.007 0.000 0.931 42 Q HN 0.643 nan 8.270 nan 0.000 0.452 43 K N -0.250 120.147 120.400 -0.005 0.000 2.076 43 K HA -0.048 4.273 4.320 0.002 0.000 0.204 43 K C 2.098 178.678 176.600 -0.033 0.000 1.051 43 K CA 0.834 57.108 56.287 -0.022 0.000 0.949 43 K CB -0.058 32.426 32.500 -0.025 0.000 0.726 43 K HN -0.002 nan 8.250 nan 0.000 0.443 44 V N 1.697 121.606 119.914 -0.007 0.000 2.231 44 V HA -0.298 3.823 4.120 0.002 0.000 0.250 44 V C 2.370 178.491 176.094 0.044 0.000 1.058 44 V CA 1.859 64.171 62.300 0.019 0.000 1.022 44 V CB -0.473 31.411 31.823 0.101 0.000 0.640 44 V HN 0.091 nan 8.190 nan 0.000 0.445 45 V N -0.260 119.689 119.914 0.059 0.000 2.380 45 V HA -0.325 3.796 4.120 0.002 0.000 0.251 45 V C 2.359 178.477 176.094 0.040 0.000 1.063 45 V CA 2.422 64.762 62.300 0.066 0.000 1.055 45 V CB -0.704 31.143 31.823 0.040 0.000 0.657 45 V HN 0.688 nan 8.190 nan 0.000 0.455 46 E N -0.666 119.534 120.200 -0.000 0.000 2.076 46 E HA -0.223 4.128 4.350 0.002 0.000 0.190 46 E C 2.216 178.785 176.600 -0.051 0.000 0.979 46 E CA 0.883 57.273 56.400 -0.018 0.000 0.807 46 E CB -0.173 29.511 29.700 -0.028 0.000 0.761 46 E HN 0.645 nan 8.360 nan 0.000 0.454 47 Q N 0.371 120.099 119.800 -0.119 0.000 2.082 47 Q HA -0.223 4.118 4.340 0.002 0.000 0.211 47 Q C 0.699 176.525 176.000 -0.290 0.000 1.002 47 Q CA 1.741 57.380 55.803 -0.274 0.000 0.868 47 Q CB -0.105 28.361 28.738 -0.454 0.000 0.931 47 Q HN 0.322 nan 8.270 nan 0.000 0.414 48 Y N 0.496 120.798 120.300 0.002 0.000 2.645 48 Y HA 0.218 4.769 4.550 0.002 0.000 0.307 48 Y C -0.304 175.599 175.900 0.004 0.000 1.151 48 Y CA -0.167 57.935 58.100 0.003 0.000 1.291 48 Y CB -0.057 38.407 38.460 0.007 0.000 1.135 48 Y HN 0.187 nan 8.280 nan 0.000 0.523 49 Q N 0.482 120.342 119.800 0.100 0.000 2.402 49 Q HA -0.210 4.132 4.340 0.002 0.000 0.356 49 Q C -0.561 175.484 176.000 0.076 0.000 1.344 49 Q CA 0.593 56.436 55.803 0.067 0.000 1.062 49 Q CB -1.342 27.428 28.738 0.053 0.000 1.268 49 Q HN 0.535 nan 8.270 nan 0.000 0.383 50 L N -0.028 121.245 121.223 0.084 0.000 2.456 50 L HA 0.281 4.622 4.340 0.002 0.000 0.257 50 L C 0.837 177.734 176.870 0.044 0.000 1.162 50 L CA -0.571 54.310 54.840 0.070 0.000 0.808 50 L CB 0.541 42.649 42.059 0.082 0.000 1.136 50 L HN 0.230 nan 8.230 nan 0.000 0.466 51 N N 1.598 120.320 118.700 0.037 0.000 3.114 51 N HA 0.457 5.199 4.740 0.002 0.000 0.289 51 N C -0.827 174.702 175.510 0.031 0.000 1.519 51 N CA -0.047 53.019 53.050 0.028 0.000 1.026 51 N CB 1.200 39.701 38.487 0.024 0.000 1.306 51 N HN 0.606 nan 8.380 nan 0.000 0.495 52 A N -0.155 122.684 122.820 0.031 0.000 2.413 52 A HA 0.734 5.055 4.320 0.002 0.000 0.307 52 A C 0.154 177.739 177.584 0.002 0.000 1.087 52 A CA -0.503 51.557 52.037 0.038 0.000 0.750 52 A CB 0.959 19.995 19.000 0.060 0.000 1.296 52 A HN 0.166 nan 8.150 nan 0.000 0.423 53 T N 0.787 115.334 114.554 -0.012 0.000 2.913 53 T HA 0.442 4.793 4.350 0.002 0.000 0.297 53 T C -0.173 174.401 174.700 -0.209 0.000 1.029 53 T CA -0.062 61.934 62.100 -0.173 0.000 1.104 53 T CB 0.874 69.550 68.868 -0.321 0.000 0.964 53 T HN 0.472 nan 8.240 nan 0.000 0.532 54 V N 3.843 123.578 119.914 -0.299 0.000 2.275 54 V HA 0.291 4.412 4.120 0.002 0.000 0.272 54 V C -0.821 175.118 176.094 -0.258 0.000 1.028 54 V CA -0.890 61.307 62.300 -0.173 0.000 0.810 54 V CB -0.504 31.270 31.823 -0.082 0.000 1.043 54 V HN 0.747 nan 8.190 nan 0.000 0.453 55 Y N 5.928 126.243 120.300 0.025 0.000 2.301 55 Y HA 0.305 4.856 4.550 0.002 0.000 0.328 55 Y C -1.283 174.630 175.900 0.021 0.000 1.242 55 Y CA -2.036 56.077 58.100 0.022 0.000 1.323 55 Y CB 0.692 39.166 38.460 0.024 0.000 1.266 55 Y HN 0.400 nan 8.280 nan 0.000 0.527 56 P HA -0.041 nan 4.420 nan 0.000 0.224 56 P C -0.911 176.447 177.300 0.097 0.000 1.157 56 P CA 1.114 64.272 63.100 0.096 0.000 0.799 56 P CB 0.335 32.079 31.700 0.073 0.000 0.809 57 N N -2.530 116.243 118.700 0.121 0.000 3.039 57 N HA 0.093 4.834 4.740 0.002 0.000 0.257 57 N C 0.158 175.707 175.510 0.065 0.000 1.497 57 N CA -0.713 52.387 53.050 0.083 0.000 0.861 57 N CB -0.133 38.387 38.487 0.056 0.000 1.479 57 N HN -0.342 nan 8.380 nan 0.000 0.547 58 D N -0.531 119.891 120.400 0.037 0.000 2.123 58 D HA -0.212 4.429 4.640 0.002 0.000 0.196 58 D C 0.472 176.743 176.300 -0.048 0.000 0.992 58 D CA 1.391 55.391 54.000 0.001 0.000 0.833 58 D CB -0.555 40.255 40.800 0.015 0.000 0.954 58 D HN 0.608 nan 8.370 nan 0.000 0.455 59 D N 0.992 121.376 120.400 -0.026 0.000 2.106 59 D HA -0.138 4.503 4.640 0.002 0.000 0.191 59 D C 2.236 178.486 176.300 -0.083 0.000 0.997 59 D CA 2.100 56.076 54.000 -0.040 0.000 0.834 59 D CB -0.108 40.686 40.800 -0.010 0.000 0.956 59 D HN 0.277 nan 8.370 nan 0.000 0.448 60 S N 1.313 116.979 115.700 -0.056 0.000 2.370 60 S HA -0.175 4.297 4.470 0.002 0.000 0.226 60 S C 2.180 176.485 174.600 -0.492 0.000 1.033 60 S CA 0.665 58.827 58.200 -0.064 0.000 1.011 60 S CB -0.574 62.738 63.200 0.186 0.000 0.852 60 S HN 0.231 nan 8.310 nan 0.000 0.457 61 L N 0.984 121.822 121.223 -0.641 0.000 2.044 61 L HA 0.097 4.438 4.340 0.002 0.000 0.205 61 L C 2.264 178.824 176.870 -0.517 0.000 1.075 61 L CA 1.062 55.273 54.840 -1.047 0.000 0.747 61 L CB -0.261 41.532 42.059 -0.445 0.000 0.903 61 L HN 0.262 nan 8.230 nan 0.000 0.435 62 L N -0.439 120.624 121.223 -0.266 0.000 2.131 62 L HA -0.205 4.136 4.340 0.002 0.000 0.210 62 L C 2.755 179.539 176.870 -0.144 0.000 1.092 62 L CA 0.874 55.623 54.840 -0.153 0.000 0.759 62 L CB -0.906 41.100 42.059 -0.089 0.000 0.903 62 L HN 0.385 nan 8.230 nan 0.000 0.435 63 A N -0.126 122.596 122.820 -0.164 0.000 1.848 63 A HA -0.275 4.046 4.320 0.002 0.000 0.217 63 A C 1.053 178.575 177.584 -0.104 0.000 1.220 63 A CA 1.419 53.390 52.037 -0.111 0.000 0.645 63 A CB -0.811 18.136 19.000 -0.089 0.000 0.842 63 A HN 0.435 nan 8.150 nan 0.000 0.451 64 D N -0.074 120.233 120.400 -0.154 0.000 2.908 64 D HA -0.099 4.542 4.640 0.002 0.000 0.215 64 D C 0.751 177.032 176.300 -0.032 0.000 1.095 64 D CA 0.949 54.913 54.000 -0.061 0.000 0.812 64 D CB 0.260 41.019 40.800 -0.069 0.000 1.180 64 D HN 0.561 nan 8.370 nan 0.000 0.512 65 E N 1.788 121.992 120.200 0.007 0.000 2.389 65 E HA -0.062 4.289 4.350 0.002 0.000 0.199 65 E C 1.308 177.919 176.600 0.019 0.000 0.978 65 E CA 0.101 56.504 56.400 0.004 0.000 0.912 65 E CB 0.020 29.724 29.700 0.005 0.000 0.907 65 E HN 0.647 nan 8.360 nan 0.000 0.494 66 N N 0.732 119.454 118.700 0.037 0.000 2.571 66 N HA -0.080 4.662 4.740 0.002 0.000 0.189 66 N C 0.150 175.689 175.510 0.048 0.000 1.154 66 N CA 0.163 53.239 53.050 0.043 0.000 0.907 66 N CB 0.403 38.922 38.487 0.053 0.000 0.977 66 N HN -0.076 nan 8.380 nan 0.000 0.449 67 V N -0.775 119.162 119.914 0.039 0.000 2.378 67 V HA 0.433 4.554 4.120 0.002 0.000 0.288 67 V C -0.745 175.370 176.094 0.035 0.000 1.016 67 V CA -0.827 61.498 62.300 0.043 0.000 0.840 67 V CB 1.558 33.406 31.823 0.041 0.000 0.994 67 V HN 0.172 nan 8.190 nan 0.000 0.431 68 D N 4.382 124.820 120.400 0.063 0.000 2.398 68 D HA 0.574 5.215 4.640 0.002 0.000 0.210 68 D C 0.467 176.857 176.300 0.151 0.000 1.094 68 D CA 0.772 54.816 54.000 0.073 0.000 0.839 68 D CB 0.936 41.789 40.800 0.090 0.000 0.963 68 D HN 1.079 nan 8.370 nan 0.000 0.506 69 A N 0.286 123.208 122.820 0.170 0.000 2.594 69 A HA 0.632 4.953 4.320 0.002 0.000 0.296 69 A C -1.218 176.501 177.584 0.224 0.000 1.061 69 A CA -0.705 51.495 52.037 0.273 0.000 0.689 69 A CB 1.610 20.832 19.000 0.369 0.000 1.280 69 A HN 0.363 nan 8.150 nan 0.000 0.406 70 V N -0.558 119.495 119.914 0.232 0.000 2.789 70 V HA 0.845 4.966 4.120 0.002 0.000 0.311 70 V C -1.205 174.949 176.094 0.100 0.000 1.073 70 V CA -1.035 61.346 62.300 0.136 0.000 0.921 70 V CB 1.547 33.417 31.823 0.078 0.000 1.009 70 V HN 0.726 nan 8.190 nan 0.000 0.426 71 L N 4.310 125.569 121.223 0.060 0.000 2.260 71 L HA 0.477 4.818 4.340 0.002 0.000 0.289 71 L C 0.165 177.047 176.870 0.019 0.000 1.057 71 L CA -0.112 54.758 54.840 0.049 0.000 0.811 71 L CB 1.253 43.340 42.059 0.046 0.000 1.184 71 L HN 0.651 nan 8.230 nan 0.000 0.429 72 V N 3.680 123.555 119.914 -0.066 0.000 2.353 72 V HA 0.350 4.472 4.120 0.002 0.000 0.264 72 V C 0.577 176.537 176.094 -0.223 0.000 1.049 72 V CA -0.101 62.106 62.300 -0.155 0.000 0.896 72 V CB 0.689 32.356 31.823 -0.260 0.000 1.025 72 V HN 0.913 nan 8.190 nan 0.000 0.475 73 T N -0.008 114.519 114.554 -0.045 0.000 3.866 73 T HA 0.339 4.690 4.350 0.002 0.000 0.241 73 T C 0.035 174.838 174.700 0.171 0.000 1.017 73 T CA -0.053 62.085 62.100 0.064 0.000 1.300 73 T CB 0.337 69.303 68.868 0.164 0.000 0.968 73 T HN 0.623 nan 8.240 nan 0.000 0.595 74 S N -0.333 115.521 115.700 0.256 0.000 2.786 74 S HA 0.725 5.196 4.470 0.002 0.000 0.307 74 S C -0.307 174.546 174.600 0.422 0.000 1.121 74 S CA -1.113 57.278 58.200 0.319 0.000 0.975 74 S CB 0.380 63.744 63.200 0.272 0.000 1.220 74 S HN 0.506 nan 8.310 nan 0.000 0.550 75 W N 1.613 122.974 121.300 0.102 0.000 2.560 75 W HA 0.255 4.916 4.660 0.002 0.000 0.335 75 W C 1.505 177.912 176.519 -0.187 0.000 1.147 75 W CA 1.079 58.421 57.345 -0.005 0.000 1.277 75 W CB -0.220 29.238 29.460 -0.003 0.000 1.152 75 W HN 0.959 nan 8.180 nan 0.000 0.561 76 G N 5.154 113.495 108.800 -0.766 0.000 2.476 76 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 76 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 76 G C -0.861 173.520 174.900 -0.866 0.000 1.164 76 G CA 1.324 45.806 45.100 -1.030 0.000 0.768 76 G HN 0.476 nan 8.290 nan 0.000 0.560 77 P HA 0.096 nan 4.420 nan 0.000 0.221 77 P C 1.688 178.926 177.300 -0.103 0.000 1.150 77 P CA 1.467 64.349 63.100 -0.364 0.000 0.800 77 P CB 0.012 31.476 31.700 -0.393 0.000 0.787 78 A N -1.927 120.906 122.820 0.021 0.000 2.238 78 A HA -0.059 4.262 4.320 0.002 0.000 0.208 78 A C 1.644 179.341 177.584 0.189 0.000 1.177 78 A CA 0.408 52.539 52.037 0.158 0.000 0.804 78 A CB -1.347 17.811 19.000 0.263 0.000 0.823 78 A HN 0.250 nan 8.150 nan 0.000 0.482 79 H N -0.554 118.515 119.070 -0.001 0.000 2.253 79 H HA -0.170 4.387 4.556 0.002 0.000 0.299 79 H C 2.120 177.436 175.328 -0.021 0.000 1.064 79 H CA 1.291 57.325 56.048 -0.024 0.000 1.264 79 H CB -0.049 29.671 29.762 -0.070 0.000 1.371 79 H HN 0.657 nan 8.280 nan 0.000 0.493 80 E N 0.664 120.933 120.200 0.115 0.000 2.132 80 E HA -0.329 4.022 4.350 0.002 0.000 0.218 80 E C 2.469 179.094 176.600 0.042 0.000 1.058 80 E CA 1.928 58.359 56.400 0.051 0.000 0.882 80 E CB -0.225 29.491 29.700 0.026 0.000 0.774 80 E HN 0.265 nan 8.360 nan 0.000 0.467 81 S N -0.520 115.210 115.700 0.049 0.000 2.359 81 S HA -0.211 4.261 4.470 0.002 0.000 0.223 81 S C 2.150 176.771 174.600 0.035 0.000 1.039 81 S CA 2.152 60.376 58.200 0.040 0.000 1.042 81 S CB -0.438 62.792 63.200 0.049 0.000 0.915 81 S HN 0.372 nan 8.310 nan 0.000 0.439 82 S N 0.457 116.185 115.700 0.046 0.000 2.382 82 S HA -0.053 4.418 4.470 0.002 0.000 0.228 82 S C 1.883 176.490 174.600 0.011 0.000 1.027 82 S CA 1.323 59.541 58.200 0.030 0.000 0.991 82 S CB -0.487 62.736 63.200 0.038 0.000 0.823 82 S HN 0.443 nan 8.310 nan 0.000 0.469 83 V N 1.992 121.911 119.914 0.008 0.000 2.283 83 V HA -0.110 4.011 4.120 0.002 0.000 0.243 83 V C 2.196 178.295 176.094 0.008 0.000 1.039 83 V CA 1.408 63.707 62.300 -0.001 0.000 1.016 83 V CB -0.751 31.064 31.823 -0.013 0.000 0.650 83 V HN 0.390 nan 8.190 nan 0.000 0.449 84 L N -0.326 120.903 121.223 0.010 0.000 2.043 84 L HA -0.270 4.071 4.340 0.002 0.000 0.212 84 L C 2.606 179.477 176.870 0.001 0.000 1.075 84 L CA 1.879 56.723 54.840 0.007 0.000 0.752 84 L CB -0.686 41.376 42.059 0.006 0.000 0.891 84 L HN 0.319 nan 8.230 nan 0.000 0.432 85 K N -0.032 120.369 120.400 0.001 0.000 1.991 85 K HA -0.207 4.114 4.320 0.002 0.000 0.212 85 K C 2.213 178.806 176.600 -0.011 0.000 1.049 85 K CA 1.631 57.914 56.287 -0.006 0.000 0.932 85 K CB -0.474 32.023 32.500 -0.005 0.000 0.717 85 K HN 0.303 nan 8.250 nan 0.000 0.441 86 A N 1.464 124.280 122.820 -0.007 0.000 2.024 86 A HA -0.163 4.159 4.320 0.002 0.000 0.220 86 A C 2.095 179.674 177.584 -0.008 0.000 1.164 86 A CA 1.371 53.404 52.037 -0.006 0.000 0.643 86 A CB -0.742 18.265 19.000 0.011 0.000 0.806 86 A HN 0.239 nan 8.150 nan 0.000 0.451 87 I N -0.945 119.625 120.570 -0.001 0.000 2.252 87 I HA -0.244 3.928 4.170 0.002 0.000 0.245 87 I C 2.379 178.482 176.117 -0.023 0.000 1.102 87 I CA 1.607 62.905 61.300 -0.003 0.000 1.385 87 I CB -0.395 37.611 38.000 0.010 0.000 1.064 87 I HN 0.290 nan 8.210 nan 0.000 0.414 88 K N 1.266 121.652 120.400 -0.023 0.000 2.103 88 K HA -0.012 4.309 4.320 0.002 0.000 0.204 88 K C 2.066 178.644 176.600 -0.037 0.000 1.052 88 K CA 1.258 57.527 56.287 -0.029 0.000 0.945 88 K CB -0.223 32.263 32.500 -0.023 0.000 0.722 88 K HN 0.243 nan 8.250 nan 0.000 0.443 89 A N 1.093 123.890 122.820 -0.038 0.000 2.248 89 A HA -0.149 4.172 4.320 0.002 0.000 0.210 89 A C 0.233 177.778 177.584 -0.065 0.000 1.174 89 A CA 0.625 52.634 52.037 -0.047 0.000 0.750 89 A CB -0.461 18.511 19.000 -0.047 0.000 0.780 89 A HN 0.412 nan 8.150 nan 0.000 0.478 90 Q N -1.098 118.658 119.800 -0.074 0.000 2.475 90 Q HA -0.185 4.156 4.340 0.002 0.000 0.280 90 Q C -0.575 175.312 176.000 -0.187 0.000 1.234 90 Q CA 1.078 56.811 55.803 -0.117 0.000 0.873 90 Q CB -1.243 27.433 28.738 -0.104 0.000 1.256 90 Q HN 0.676 nan 8.270 nan 0.000 0.475 91 K N 0.129 120.440 120.400 -0.148 0.000 2.139 91 K HA 0.441 4.762 4.320 0.002 0.000 0.243 91 K C -0.340 176.181 176.600 -0.131 0.000 0.983 91 K CA -0.749 55.441 56.287 -0.163 0.000 0.890 91 K CB 0.643 33.118 32.500 -0.042 0.000 1.090 91 K HN -0.030 nan 8.250 nan 0.000 0.445 92 Y N -0.135 120.215 120.300 0.083 0.000 2.309 92 Y HA 0.258 4.809 4.550 0.002 0.000 0.327 92 Y C 0.401 176.466 175.900 0.276 0.000 1.172 92 Y CA -0.479 57.713 58.100 0.154 0.000 1.280 92 Y CB 1.158 39.662 38.460 0.075 0.000 1.234 92 Y HN 0.160 nan 8.280 nan 0.000 0.512 93 V N 5.890 126.087 119.914 0.471 0.000 2.525 93 V HA 0.462 4.583 4.120 0.002 0.000 0.299 93 V C -1.696 174.513 176.094 0.192 0.000 1.034 93 V CA -1.008 61.463 62.300 0.285 0.000 0.863 93 V CB 1.082 32.976 31.823 0.118 0.000 0.999 93 V HN 0.591 nan 8.190 nan 0.000 0.423 94 F N 7.715 127.504 119.950 -0.267 0.000 2.411 94 F HA 0.691 5.220 4.527 0.002 0.000 0.352 94 F C -0.277 175.315 175.800 -0.348 0.000 1.123 94 F CA -0.459 57.215 58.000 -0.543 0.000 1.044 94 F CB 1.052 39.339 39.000 -1.189 0.000 1.135 94 F HN 0.668 nan 8.300 nan 0.000 0.461 95 C N 8.067 126.749 119.300 -1.029 0.000 2.322 95 C HA 0.444 4.905 4.460 0.002 0.000 0.324 95 C C -0.259 174.146 174.990 -0.976 0.000 1.249 95 C CA -0.601 57.939 59.018 -0.797 0.000 1.453 95 C CB -0.102 27.355 27.740 -0.471 0.000 2.145 95 C HN 0.834 nan 8.230 nan 0.000 0.466 96 E N 3.412 123.186 120.200 -0.709 0.000 2.413 96 E HA 0.054 4.405 4.350 0.002 0.000 0.263 96 E C 0.103 176.554 176.600 -0.249 0.000 1.015 96 E CA 0.275 56.459 56.400 -0.359 0.000 0.916 96 E CB 0.782 30.468 29.700 -0.023 0.000 0.947 96 E HN 0.793 nan 8.360 nan 0.000 0.440 97 K N 2.638 122.894 120.400 -0.240 0.000 2.527 97 K HA 0.097 4.418 4.320 0.002 0.000 0.278 97 K C -2.452 174.170 176.600 0.036 0.000 0.981 97 K CA -0.775 55.412 56.287 -0.167 0.000 1.009 97 K CB -0.306 32.091 32.500 -0.171 0.000 0.895 97 K HN 0.054 nan 8.250 nan 0.000 0.493 98 P HA 0.037 nan 4.420 nan 0.000 0.278 98 P C 0.103 177.433 177.300 0.051 0.000 1.258 98 P CA -0.800 62.285 63.100 -0.024 0.000 0.811 98 P CB 0.620 32.263 31.700 -0.095 0.000 1.063 99 L N 0.950 122.143 121.223 -0.050 0.000 1.988 99 L HA 0.202 4.544 4.340 0.002 0.000 0.207 99 L C 0.557 177.435 176.870 0.014 0.000 1.071 99 L CA 1.972 56.781 54.840 -0.051 0.000 0.744 99 L CB -1.122 40.902 42.059 -0.058 0.000 0.893 99 L HN 0.522 nan 8.230 nan 0.000 0.433 100 A N -2.752 120.066 122.820 -0.003 0.000 2.520 100 A HA 0.468 4.789 4.320 0.002 0.000 0.298 100 A C 0.818 178.375 177.584 -0.046 0.000 1.051 100 A CA 0.140 52.170 52.037 -0.011 0.000 0.690 100 A CB 0.490 19.491 19.000 0.002 0.000 1.281 100 A HN 0.334 nan 8.150 nan 0.000 0.402 101 T N -0.948 113.556 114.554 -0.082 0.000 2.849 101 T HA -0.003 4.348 4.350 0.002 0.000 0.270 101 T C 0.961 175.618 174.700 -0.072 0.000 1.066 101 T CA 1.968 64.003 62.100 -0.109 0.000 1.130 101 T CB -0.783 67.993 68.868 -0.153 0.000 0.864 101 T HN 1.515 nan 8.240 nan 0.000 0.481 102 T N -2.193 112.336 114.554 -0.043 0.000 2.918 102 T HA 0.815 5.166 4.350 0.002 0.000 0.286 102 T C 1.420 176.124 174.700 0.007 0.000 1.026 102 T CA -0.474 61.612 62.100 -0.023 0.000 1.031 102 T CB 1.816 70.673 68.868 -0.017 0.000 1.046 102 T HN 0.126 nan 8.240 nan 0.000 0.479 103 A N 1.769 124.604 122.820 0.024 0.000 1.858 103 A HA -0.105 4.216 4.320 0.002 0.000 0.216 103 A C 2.299 179.959 177.584 0.127 0.000 1.190 103 A CA 1.668 53.766 52.037 0.101 0.000 0.617 103 A CB -0.934 18.124 19.000 0.097 0.000 0.827 103 A HN 1.007 nan 8.150 nan 0.000 0.443 104 E N 0.086 120.325 120.200 0.064 0.000 2.085 104 E HA -0.156 4.195 4.350 0.002 0.000 0.194 104 E C 2.047 178.649 176.600 0.003 0.000 0.994 104 E CA 1.567 57.980 56.400 0.021 0.000 0.801 104 E CB -1.289 28.419 29.700 0.013 0.000 0.743 104 E HN 0.425 nan 8.360 nan 0.000 0.453 105 G N 1.436 110.242 108.800 0.009 0.000 2.513 105 G HA2 -0.363 3.598 3.960 0.002 0.000 0.219 105 G HA3 -0.363 3.598 3.960 0.002 0.000 0.219 105 G C 1.875 176.779 174.900 0.007 0.000 1.160 105 G CA 1.572 46.674 45.100 0.004 0.000 0.767 105 G HN 0.443 nan 8.290 nan 0.000 0.571 106 C N -0.372 118.943 119.300 0.025 0.000 2.413 106 C HA -0.030 4.431 4.460 0.002 0.000 0.276 106 C C 2.817 177.791 174.990 -0.026 0.000 1.248 106 C CA 1.229 60.267 59.018 0.033 0.000 1.742 106 C CB -0.635 27.173 27.740 0.112 0.000 2.017 106 C HN 0.455 nan 8.230 nan 0.000 0.481 107 M N 0.875 120.415 119.600 -0.100 0.000 2.080 107 M HA -0.116 4.365 4.480 0.002 0.000 0.260 107 M C 2.276 178.531 176.300 -0.075 0.000 1.068 107 M CA 1.531 56.714 55.300 -0.196 0.000 1.109 107 M CB -1.095 31.373 32.600 -0.221 0.000 1.342 107 M HN 0.358 nan 8.290 nan 0.000 0.405 108 R N -0.500 119.976 120.500 -0.040 0.000 2.091 108 R HA -0.145 4.196 4.340 0.002 0.000 0.238 108 R C 2.179 178.476 176.300 -0.005 0.000 1.136 108 R CA 1.779 57.867 56.100 -0.020 0.000 0.959 108 R CB -0.741 29.552 30.300 -0.012 0.000 0.856 108 R HN 0.418 nan 8.270 nan 0.000 0.437 109 I N 0.674 121.248 120.570 0.007 0.000 2.286 109 I HA -0.240 3.931 4.170 0.002 0.000 0.248 109 I C 2.329 178.484 176.117 0.064 0.000 1.115 109 I CA 1.135 62.453 61.300 0.031 0.000 1.392 109 I CB -0.476 37.545 38.000 0.035 0.000 1.065 109 I HN -0.021 nan 8.210 nan 0.000 0.418 110 V N 0.985 120.947 119.914 0.080 0.000 2.237 110 V HA -0.275 3.847 4.120 0.002 0.000 0.245 110 V C 2.376 178.521 176.094 0.085 0.000 1.046 110 V CA 1.987 64.389 62.300 0.170 0.000 1.007 110 V CB -0.824 31.134 31.823 0.224 0.000 0.638 110 V HN 0.385 nan 8.190 nan 0.000 0.445 111 E N -0.205 120.008 120.200 0.021 0.000 2.070 111 E HA -0.247 4.105 4.350 0.002 0.000 0.197 111 E C 2.369 178.929 176.600 -0.067 0.000 1.004 111 E CA 1.458 57.837 56.400 -0.035 0.000 0.805 111 E CB -0.182 29.498 29.700 -0.034 0.000 0.744 111 E HN 0.508 nan 8.360 nan 0.000 0.451 112 E N 0.483 120.661 120.200 -0.038 0.000 2.070 112 E HA -0.254 4.097 4.350 0.002 0.000 0.197 112 E C 1.989 178.546 176.600 -0.071 0.000 1.004 112 E CA 1.195 57.568 56.400 -0.044 0.000 0.805 112 E CB -0.214 29.476 29.700 -0.016 0.000 0.744 112 E HN 0.387 nan 8.360 nan 0.000 0.451 113 E N 0.353 120.526 120.200 -0.046 0.000 2.106 113 E HA -0.127 4.224 4.350 0.002 0.000 0.192 113 E C 2.166 178.569 176.600 -0.328 0.000 0.984 113 E CA 0.723 57.090 56.400 -0.055 0.000 0.806 113 E CB -0.058 29.714 29.700 0.119 0.000 0.750 113 E HN 0.217 nan 8.360 nan 0.000 0.458 114 I N 0.727 120.989 120.570 -0.513 0.000 2.454 114 I HA -0.240 3.931 4.170 0.002 0.000 0.254 114 I C 2.217 177.994 176.117 -0.566 0.000 1.156 114 I CA 0.990 61.691 61.300 -0.999 0.000 1.433 114 I CB -0.372 37.208 38.000 -0.701 0.000 1.082 114 I HN 0.089 nan 8.210 nan 0.000 0.432 115 K N 1.102 121.322 120.400 -0.300 0.000 1.973 115 K HA -0.070 4.251 4.320 0.002 0.000 0.210 115 K C 1.667 178.180 176.600 -0.145 0.000 1.045 115 K CA 1.151 57.330 56.287 -0.180 0.000 0.937 115 K CB -0.315 32.116 32.500 -0.115 0.000 0.721 115 K HN 0.077 nan 8.250 nan 0.000 0.438 116 V N 1.183 121.028 119.914 -0.116 0.000 3.494 116 V HA -0.070 4.051 4.120 0.002 0.000 0.272 116 V C 1.430 177.507 176.094 -0.029 0.000 1.233 116 V CA 1.287 63.550 62.300 -0.062 0.000 1.205 116 V CB -1.492 30.306 31.823 -0.042 0.000 0.958 116 V HN 0.735 nan 8.190 nan 0.000 0.495 117 G N 1.057 109.825 108.800 -0.053 0.000 2.480 117 G HA2 -0.361 3.600 3.960 0.002 0.000 0.246 117 G HA3 -0.361 3.600 3.960 0.002 0.000 0.246 117 G C 0.457 175.479 174.900 0.204 0.000 1.073 117 G CA 1.001 46.127 45.100 0.044 0.000 0.643 117 G HN 0.734 nan 8.290 nan 0.000 0.525 118 K N -0.901 119.623 120.400 0.206 0.000 2.126 118 K HA 0.747 5.069 4.320 0.002 0.000 0.245 118 K C -0.266 176.527 176.600 0.321 0.000 1.068 118 K CA -0.998 55.442 56.287 0.255 0.000 0.877 118 K CB 1.106 33.692 32.500 0.144 0.000 1.406 118 K HN 0.211 nan 8.250 nan 0.000 0.490 119 R N 1.308 121.938 120.500 0.218 0.000 2.280 119 R HA 0.276 4.617 4.340 0.002 0.000 0.326 119 R C -0.132 176.331 176.300 0.271 0.000 1.080 119 R CA -0.292 55.946 56.100 0.230 0.000 1.002 119 R CB -0.094 30.279 30.300 0.122 0.000 1.136 119 R HN 0.741 nan 8.270 nan 0.000 0.509 120 L N 3.129 124.526 121.223 0.290 0.000 2.638 120 L HA 0.303 4.644 4.340 0.002 0.000 0.232 120 L C -0.146 176.933 176.870 0.349 0.000 1.099 120 L CA -0.291 54.766 54.840 0.361 0.000 0.883 120 L CB 0.812 43.000 42.059 0.216 0.000 1.136 120 L HN 0.223 nan 8.230 nan 0.000 0.492 121 V N 1.256 121.339 119.914 0.281 0.000 2.370 121 V HA 0.284 4.405 4.120 0.002 0.000 0.279 121 V C -0.271 175.952 176.094 0.214 0.000 1.029 121 V CA -0.275 62.158 62.300 0.223 0.000 0.870 121 V CB 1.406 33.330 31.823 0.169 0.000 0.984 121 V HN 0.212 nan 8.190 nan 0.000 0.451 122 Q N 3.639 123.549 119.800 0.184 0.000 2.331 122 Q HA 0.580 4.921 4.340 0.002 0.000 0.267 122 Q C -1.439 174.469 176.000 -0.154 0.000 1.006 122 Q CA -0.516 55.371 55.803 0.140 0.000 0.818 122 Q CB 2.278 31.233 28.738 0.361 0.000 1.276 122 Q HN 0.603 nan 8.270 nan 0.000 0.450 123 V N 2.572 122.370 119.914 -0.194 0.000 2.465 123 V HA 0.308 4.429 4.120 0.002 0.000 0.279 123 V C 1.049 176.823 176.094 -0.533 0.000 1.045 123 V CA -0.247 61.758 62.300 -0.492 0.000 0.938 123 V CB 1.463 32.989 31.823 -0.495 0.000 0.986 123 V HN 0.973 nan 8.190 nan 0.000 0.467 124 G N 4.009 112.340 108.800 -0.781 0.000 3.325 124 G HA2 0.063 4.024 3.960 0.002 0.000 0.242 124 G HA3 0.063 4.024 3.960 0.002 0.000 0.242 124 G C -0.000 174.871 174.900 -0.049 0.000 1.120 124 G CA -0.127 44.802 45.100 -0.286 0.000 1.778 124 G HN 0.482 nan 8.290 nan 0.000 0.610 125 F N 1.927 121.909 119.950 0.053 0.000 2.619 125 F HA 0.165 4.693 4.527 0.002 0.000 0.350 125 F C 1.855 177.652 175.800 -0.005 0.000 1.259 125 F CA -1.477 56.540 58.000 0.028 0.000 1.204 125 F CB 0.728 39.679 39.000 -0.083 0.000 1.556 125 F HN 0.253 nan 8.300 nan 0.000 0.650 126 M N 0.721 120.424 119.600 0.172 0.000 2.374 126 M HA -0.070 4.411 4.480 0.002 0.000 0.264 126 M C 1.641 177.869 176.300 -0.121 0.000 1.067 126 M CA 1.353 56.693 55.300 0.065 0.000 1.103 126 M CB -1.045 31.429 32.600 -0.209 0.000 1.402 126 M HN 0.384 nan 8.290 nan 0.000 0.444 127 R N 1.148 121.448 120.500 -0.334 0.000 2.185 127 R HA -0.123 4.219 4.340 0.002 0.000 0.247 127 R C 2.137 178.245 176.300 -0.320 0.000 1.159 127 R CA 1.758 57.576 56.100 -0.471 0.000 0.988 127 R CB -0.670 29.217 30.300 -0.689 0.000 0.871 127 R HN 0.602 nan 8.270 nan 0.000 0.458 128 R N -0.564 119.673 120.500 -0.437 0.000 2.280 128 R HA -0.085 4.256 4.340 0.002 0.000 0.207 128 R C 0.749 176.733 176.300 -0.527 0.000 1.043 128 R CA 0.874 56.525 56.100 -0.748 0.000 1.006 128 R CB 0.085 29.474 30.300 -1.519 0.000 0.885 128 R HN 0.348 nan 8.270 nan 0.000 0.467 129 Y N -0.271 119.984 120.300 -0.074 0.000 2.467 129 Y HA 0.152 4.703 4.550 0.002 0.000 0.250 129 Y C 0.181 176.137 175.900 0.093 0.000 1.155 129 Y CA -1.036 57.072 58.100 0.014 0.000 1.249 129 Y CB 0.223 38.674 38.460 -0.014 0.000 1.146 129 Y HN -0.047 nan 8.280 nan 0.000 0.524 130 D N -0.134 120.419 120.400 0.255 0.000 2.389 130 D HA 0.026 4.667 4.640 0.002 0.000 0.247 130 D C 1.433 177.903 176.300 0.284 0.000 1.128 130 D CA 0.536 54.732 54.000 0.327 0.000 0.884 130 D CB 1.149 42.263 40.800 0.523 0.000 1.194 130 D HN 0.145 nan 8.370 nan 0.000 0.441 131 S N 2.134 117.961 115.700 0.211 0.000 2.382 131 S HA -0.108 4.363 4.470 0.002 0.000 0.228 131 S C 2.068 176.746 174.600 0.129 0.000 1.027 131 S CA 0.939 59.230 58.200 0.152 0.000 0.991 131 S CB -0.667 62.597 63.200 0.106 0.000 0.823 131 S HN 0.585 nan 8.310 nan 0.000 0.469 132 G N 0.256 109.122 108.800 0.111 0.000 2.433 132 G HA2 -0.147 3.814 3.960 0.002 0.000 0.216 132 G HA3 -0.147 3.814 3.960 0.002 0.000 0.216 132 G C 1.240 176.156 174.900 0.027 0.000 1.186 132 G CA 0.914 46.028 45.100 0.023 0.000 0.779 132 G HN 0.557 nan 8.290 nan 0.000 0.543 133 Y N 0.639 121.020 120.300 0.134 0.000 2.207 133 Y HA -0.105 4.446 4.550 0.002 0.000 0.287 133 Y C 3.078 179.066 175.900 0.147 0.000 1.156 133 Y CA 0.940 59.131 58.100 0.151 0.000 1.182 133 Y CB -0.388 38.198 38.460 0.211 0.000 0.979 133 Y HN 0.047 nan 8.280 nan 0.000 0.521 134 V N -0.297 119.803 119.914 0.311 0.000 2.343 134 V HA -0.333 3.789 4.120 0.002 0.000 0.247 134 V C 2.055 178.211 176.094 0.103 0.000 1.051 134 V CA 2.038 64.472 62.300 0.224 0.000 1.036 134 V CB -0.693 31.249 31.823 0.199 0.000 0.654 134 V HN 0.406 nan 8.190 nan 0.000 0.451 135 Q N -0.474 119.371 119.800 0.074 0.000 2.170 135 Q HA -0.161 4.180 4.340 0.002 0.000 0.203 135 Q C 2.279 178.274 176.000 -0.008 0.000 0.976 135 Q CA 1.491 57.309 55.803 0.025 0.000 0.858 135 Q CB -0.254 28.493 28.738 0.014 0.000 0.907 135 Q HN 0.556 nan 8.270 nan 0.000 0.433 136 L N 0.393 121.612 121.223 -0.008 0.000 1.994 136 L HA -0.239 4.102 4.340 0.002 0.000 0.208 136 L C 2.449 179.263 176.870 -0.094 0.000 1.071 136 L CA 1.248 56.064 54.840 -0.041 0.000 0.745 136 L CB -0.425 41.621 42.059 -0.022 0.000 0.892 136 L HN 0.129 nan 8.230 nan 0.000 0.431 137 K N 0.740 121.060 120.400 -0.133 0.000 2.000 137 K HA -0.297 4.024 4.320 0.002 0.000 0.218 137 K C 1.982 178.469 176.600 -0.189 0.000 1.053 137 K CA 2.159 58.270 56.287 -0.293 0.000 0.946 137 K CB -0.445 31.807 32.500 -0.413 0.000 0.723 137 K HN 0.268 nan 8.250 nan 0.000 0.446 138 E N -0.564 119.577 120.200 -0.099 0.000 2.065 138 E HA -0.298 4.054 4.350 0.002 0.000 0.201 138 E C 1.800 178.347 176.600 -0.088 0.000 1.016 138 E CA 1.602 57.959 56.400 -0.072 0.000 0.818 138 E CB -0.348 29.337 29.700 -0.024 0.000 0.749 138 E HN 0.431 nan 8.360 nan 0.000 0.453 139 A N 1.090 123.865 122.820 -0.077 0.000 1.865 139 A HA -0.206 4.116 4.320 0.002 0.000 0.217 139 A C 2.300 179.818 177.584 -0.110 0.000 1.191 139 A CA 1.675 53.669 52.037 -0.072 0.000 0.623 139 A CB -0.910 18.059 19.000 -0.052 0.000 0.826 139 A HN 0.340 nan 8.150 nan 0.000 0.444 140 L N -0.502 120.639 121.223 -0.137 0.000 1.989 140 L HA -0.239 4.102 4.340 0.002 0.000 0.211 140 L C 2.120 178.820 176.870 -0.284 0.000 1.071 140 L CA 1.669 56.405 54.840 -0.174 0.000 0.749 140 L CB -0.762 41.190 42.059 -0.179 0.000 0.890 140 L HN 0.321 nan 8.230 nan 0.000 0.431 141 D N -0.188 120.045 120.400 -0.277 0.000 2.271 141 D HA -0.167 4.474 4.640 0.002 0.000 0.207 141 D C 1.589 177.635 176.300 -0.423 0.000 0.983 141 D CA 0.982 54.789 54.000 -0.321 0.000 0.878 141 D CB -0.238 40.442 40.800 -0.200 0.000 0.920 141 D HN 0.328 nan 8.370 nan 0.000 0.479 142 N N -0.328 118.190 118.700 -0.304 0.000 2.236 142 N HA -0.034 4.707 4.740 0.002 0.000 0.196 142 N C -0.008 175.451 175.510 -0.084 0.000 1.114 142 N CA 0.089 53.033 53.050 -0.177 0.000 0.859 142 N CB 0.360 38.813 38.487 -0.056 0.000 0.982 142 N HN 0.305 nan 8.380 nan 0.000 0.493 143 H N -1.978 117.075 119.070 -0.028 0.000 3.641 143 H HA -0.146 4.411 4.556 0.002 0.000 0.193 143 H C 1.678 176.995 175.328 -0.019 0.000 1.013 143 H CA 0.745 56.779 56.048 -0.024 0.000 1.212 143 H CB -1.733 28.018 29.762 -0.018 0.000 1.089 143 H HN -0.027 nan 8.280 nan 0.000 0.339 144 V N 1.702 121.650 119.914 0.056 0.000 2.265 144 V HA -0.309 3.812 4.120 0.002 0.000 0.259 144 V C 2.409 178.521 176.094 0.031 0.000 1.084 144 V CA 2.955 65.274 62.300 0.032 0.000 1.076 144 V CB -0.540 31.283 31.823 0.001 0.000 0.680 144 V HN 0.677 nan 8.190 nan 0.000 0.452 145 I N -2.183 118.401 120.570 0.022 0.000 3.889 145 I HA 0.623 4.795 4.170 0.002 0.000 0.332 145 I C 0.913 177.047 176.117 0.028 0.000 1.493 145 I CA 0.268 61.579 61.300 0.019 0.000 1.158 145 I CB -0.390 37.614 38.000 0.006 0.000 1.117 145 I HN 0.386 nan 8.210 nan 0.000 0.411 146 G N 2.061 110.892 108.800 0.052 0.000 2.598 146 G HA2 -0.259 3.702 3.960 0.002 0.000 0.269 146 G HA3 -0.259 3.702 3.960 0.002 0.000 0.269 146 G C -0.291 174.639 174.900 0.050 0.000 1.289 146 G CA -0.209 44.926 45.100 0.057 0.000 0.926 146 G HN 0.530 nan 8.290 nan 0.000 0.567 147 E N 1.972 122.195 120.200 0.039 0.000 2.406 147 E HA 0.219 4.571 4.350 0.002 0.000 0.258 147 E C -1.912 174.697 176.600 0.015 0.000 1.043 147 E CA -0.926 55.491 56.400 0.029 0.000 0.929 147 E CB 0.443 30.156 29.700 0.022 0.000 0.969 147 E HN 0.161 nan 8.360 nan 0.000 0.462 148 P HA -0.043 nan 4.420 nan 0.000 0.264 148 P C 0.280 177.579 177.300 -0.003 0.000 1.183 148 P CA 0.502 63.600 63.100 -0.003 0.000 0.763 148 P CB 0.586 32.280 31.700 -0.011 0.000 0.807 149 L N 1.679 122.896 121.223 -0.009 0.000 2.638 149 L HA 0.334 4.675 4.340 0.002 0.000 0.195 149 L C 0.833 177.682 176.870 -0.035 0.000 1.065 149 L CA 0.492 55.325 54.840 -0.012 0.000 0.859 149 L CB -0.033 42.025 42.059 -0.003 0.000 1.269 149 L HN 0.321 nan 8.230 nan 0.000 0.484 150 M N -0.153 119.411 119.600 -0.060 0.000 2.631 150 M HA 0.522 5.003 4.480 0.002 0.000 0.288 150 M C -1.411 174.771 176.300 -0.196 0.000 1.260 150 M CA -0.308 54.905 55.300 -0.145 0.000 0.842 150 M CB 3.496 35.980 32.600 -0.193 0.000 1.743 150 M HN -0.155 nan 8.290 nan 0.000 0.461 151 I N 1.231 121.624 120.570 -0.295 0.000 2.499 151 I HA 0.398 4.569 4.170 0.002 0.000 0.288 151 I C -1.149 174.752 176.117 -0.360 0.000 1.048 151 I CA -0.762 60.398 61.300 -0.232 0.000 1.062 151 I CB 1.750 39.697 38.000 -0.088 0.000 1.238 151 I HN 0.628 nan 8.210 nan 0.000 0.426 152 H N 5.031 124.105 119.070 0.007 0.000 2.466 152 H HA 0.631 5.188 4.556 0.002 0.000 0.338 152 H C -0.596 174.742 175.328 0.016 0.000 1.091 152 H CA -0.550 55.502 56.048 0.006 0.000 1.207 152 H CB 2.346 32.108 29.762 0.001 0.000 1.466 152 H HN 0.825 nan 8.280 nan 0.000 0.493 153 C N 1.063 120.439 119.300 0.126 0.000 3.312 153 C HA 0.927 5.388 4.460 0.002 0.000 0.332 153 C C -1.017 174.029 174.990 0.093 0.000 1.340 153 C CA -0.725 58.352 59.018 0.099 0.000 1.265 153 C CB 0.947 28.745 27.740 0.096 0.000 1.563 153 C HN 1.052 nan 8.230 nan 0.000 0.471 154 A N 0.474 123.350 122.820 0.093 0.000 2.572 154 A HA 0.869 5.190 4.320 0.002 0.000 0.295 154 A C -1.491 176.160 177.584 0.111 0.000 1.072 154 A CA -0.261 51.837 52.037 0.102 0.000 0.691 154 A CB 1.243 20.299 19.000 0.093 0.000 1.291 154 A HN 1.542 nan 8.150 nan 0.000 0.404 155 H N 1.157 120.229 119.070 0.004 0.000 3.013 155 H HA 0.617 5.174 4.556 0.002 0.000 0.326 155 H C -0.698 174.563 175.328 -0.111 0.000 0.973 155 H CA -0.580 55.437 56.048 -0.052 0.000 1.369 155 H CB 0.637 30.399 29.762 0.000 0.000 1.598 155 H HN 0.652 nan 8.280 nan 0.000 0.518 156 R N 4.189 124.670 120.500 -0.031 0.000 2.561 156 R HA 0.336 4.677 4.340 0.002 0.000 0.297 156 R C -0.847 175.293 176.300 -0.267 0.000 0.969 156 R CA -1.000 55.011 56.100 -0.148 0.000 0.879 156 R CB 2.034 32.218 30.300 -0.193 0.000 1.178 156 R HN 0.598 nan 8.270 nan 0.000 0.445 157 N N 2.244 120.803 118.700 -0.235 0.000 2.430 157 N HA 0.250 4.991 4.740 0.002 0.000 0.298 157 N C -2.008 173.345 175.510 -0.262 0.000 1.130 157 N CA -1.829 51.139 53.050 -0.137 0.000 0.894 157 N CB 2.587 41.016 38.487 -0.096 0.000 1.209 157 N HN 0.169 nan 8.380 nan 0.000 0.503 158 P HA -0.008 nan 4.420 nan 0.000 0.215 158 P C 0.427 177.622 177.300 -0.175 0.000 1.157 158 P CA 1.274 64.259 63.100 -0.192 0.000 0.859 158 P CB 0.413 32.069 31.700 -0.074 0.000 0.786 159 T N -2.621 111.868 114.554 -0.109 0.000 2.665 159 T HA 0.519 4.871 4.350 0.002 0.000 0.303 159 T C -1.781 172.863 174.700 -0.093 0.000 1.334 159 T CA -0.540 61.499 62.100 -0.101 0.000 1.011 159 T CB 0.756 69.595 68.868 -0.047 0.000 1.573 159 T HN -0.200 nan 8.240 nan 0.000 0.492 160 V N -1.162 118.703 119.914 -0.081 0.000 3.182 160 V HA 1.015 5.136 4.120 0.002 0.000 0.308 160 V C 0.529 176.649 176.094 0.044 0.000 1.240 160 V CA -0.566 61.694 62.300 -0.068 0.000 1.063 160 V CB 1.111 32.771 31.823 -0.272 0.000 1.076 160 V HN 1.145 nan 8.190 nan 0.000 0.446 161 G N -0.320 108.550 108.800 0.116 0.000 2.572 161 G HA2 0.340 4.301 3.960 0.002 0.000 0.261 161 G HA3 0.340 4.301 3.960 0.002 0.000 0.261 161 G C 0.215 175.225 174.900 0.183 0.000 1.197 161 G CA 0.186 45.371 45.100 0.141 0.000 0.870 161 G HN 0.860 nan 8.290 nan 0.000 0.548 162 D N 0.485 120.985 120.400 0.166 0.000 2.221 162 D HA -0.156 4.485 4.640 0.002 0.000 0.204 162 D C 1.734 178.176 176.300 0.238 0.000 0.982 162 D CA 0.952 55.083 54.000 0.218 0.000 0.857 162 D CB 0.075 40.960 40.800 0.141 0.000 0.934 162 D HN 0.518 nan 8.370 nan 0.000 0.475 163 N N 0.345 119.152 118.700 0.178 0.000 2.573 163 N HA -0.186 4.555 4.740 0.002 0.000 0.187 163 N C 0.460 176.080 175.510 0.182 0.000 1.107 163 N CA 0.187 53.322 53.050 0.142 0.000 0.918 163 N CB -0.448 38.113 38.487 0.123 0.000 0.966 163 N HN 0.323 nan 8.380 nan 0.000 0.448 164 Y N 2.608 123.002 120.300 0.155 0.000 2.365 164 Y HA 0.115 4.667 4.550 0.002 0.000 0.340 164 Y C 0.609 176.623 175.900 0.190 0.000 1.016 164 Y CA -0.480 57.695 58.100 0.125 0.000 1.196 164 Y CB 0.688 39.192 38.460 0.074 0.000 1.167 164 Y HN -0.056 nan 8.280 nan 0.000 0.509 165 T N 0.578 114.992 114.554 -0.234 0.000 2.885 165 T HA 0.173 4.524 4.350 0.002 0.000 0.285 165 T C 0.868 175.510 174.700 -0.097 0.000 1.019 165 T CA -0.691 61.388 62.100 -0.035 0.000 1.010 165 T CB 1.549 70.386 68.868 -0.051 0.000 1.022 165 T HN 0.615 nan 8.240 nan 0.000 0.466 166 T N 1.746 116.330 114.554 0.050 0.000 3.003 166 T HA -0.125 4.226 4.350 0.002 0.000 0.270 166 T C 1.384 176.114 174.700 0.050 0.000 1.153 166 T CA 1.801 63.953 62.100 0.087 0.000 1.089 166 T CB -0.400 68.524 68.868 0.093 0.000 0.838 166 T HN 0.886 nan 8.240 nan 0.000 0.562 167 D N -0.334 120.039 120.400 -0.043 0.000 2.422 167 D HA 0.061 4.702 4.640 0.002 0.000 0.218 167 D C 1.906 178.131 176.300 -0.125 0.000 1.047 167 D CA 0.023 53.989 54.000 -0.056 0.000 0.885 167 D CB -0.445 40.319 40.800 -0.059 0.000 1.035 167 D HN 0.334 nan 8.370 nan 0.000 0.502 168 M N 1.181 120.616 119.600 -0.276 0.000 2.195 168 M HA -0.112 4.369 4.480 0.002 0.000 0.260 168 M C 2.448 178.650 176.300 -0.164 0.000 1.066 168 M CA 1.605 56.662 55.300 -0.406 0.000 1.089 168 M CB -0.319 31.668 32.600 -1.022 0.000 1.377 168 M HN 0.135 nan 8.290 nan 0.000 0.411 169 A N 0.482 123.307 122.820 0.008 0.000 1.881 169 A HA -0.200 4.121 4.320 0.002 0.000 0.219 169 A C 2.042 179.627 177.584 0.001 0.000 1.215 169 A CA 2.649 54.768 52.037 0.137 0.000 0.648 169 A CB -1.263 17.820 19.000 0.139 0.000 0.832 169 A HN 0.471 nan 8.150 nan 0.000 0.455 170 V N -3.175 116.718 119.914 -0.035 0.000 3.541 170 V HA 0.075 4.196 4.120 0.002 0.000 0.267 170 V C 1.842 177.890 176.094 -0.077 0.000 1.213 170 V CA 1.172 63.434 62.300 -0.063 0.000 1.149 170 V CB -0.364 31.420 31.823 -0.066 0.000 0.822 170 V HN 0.223 nan 8.190 nan 0.000 0.462 171 V N 0.148 120.011 119.914 -0.086 0.000 2.490 171 V HA 0.066 4.187 4.120 0.002 0.000 0.238 171 V C 2.218 178.252 176.094 -0.102 0.000 1.056 171 V CA 1.629 63.867 62.300 -0.102 0.000 1.075 171 V CB -0.307 31.441 31.823 -0.125 0.000 0.746 171 V HN 0.401 nan 8.190 nan 0.000 0.479 172 D N -0.191 120.152 120.400 -0.096 0.000 2.213 172 D HA -0.030 4.612 4.640 0.002 0.000 0.205 172 D C 2.050 178.333 176.300 -0.030 0.000 0.961 172 D CA 1.464 55.423 54.000 -0.068 0.000 0.853 172 D CB 0.364 41.133 40.800 -0.052 0.000 0.967 172 D HN 0.362 nan 8.370 nan 0.000 0.496 173 T N 0.691 115.226 114.554 -0.031 0.000 3.082 173 T HA 0.036 4.387 4.350 0.002 0.000 0.235 173 T C 1.693 176.324 174.700 -0.115 0.000 0.991 173 T CA -0.130 61.909 62.100 -0.102 0.000 1.220 173 T CB -0.012 68.745 68.868 -0.185 0.000 0.909 173 T HN -0.051 nan 8.240 nan 0.000 0.424 174 L N 2.406 123.566 121.223 -0.105 0.000 2.622 174 L HA 0.171 4.512 4.340 0.002 0.000 0.233 174 L C 2.167 179.020 176.870 -0.029 0.000 1.156 174 L CA 0.614 55.429 54.840 -0.041 0.000 0.866 174 L CB -0.430 41.592 42.059 -0.060 0.000 0.980 174 L HN 0.114 nan 8.230 nan 0.000 0.448 175 V N -0.802 119.064 119.914 -0.080 0.000 2.407 175 V HA -0.311 3.811 4.120 0.002 0.000 0.248 175 V C 2.434 178.373 176.094 -0.258 0.000 1.055 175 V CA 2.041 64.241 62.300 -0.167 0.000 1.049 175 V CB -0.618 31.104 31.823 -0.168 0.000 0.662 175 V HN 0.646 nan 8.190 nan 0.000 0.455 176 H N 0.047 119.091 119.070 -0.042 0.000 2.353 176 H HA -0.124 4.434 4.556 0.002 0.000 0.300 176 H C 2.354 177.581 175.328 -0.169 0.000 1.090 176 H CA 2.117 58.093 56.048 -0.120 0.000 1.327 176 H CB -0.104 29.656 29.762 -0.004 0.000 1.383 176 H HN 0.533 nan 8.280 nan 0.000 0.508 177 E N 0.789 121.041 120.200 0.085 0.000 2.051 177 E HA -0.103 4.248 4.350 0.002 0.000 0.192 177 E C 2.439 179.050 176.600 0.018 0.000 0.991 177 E CA 0.654 57.089 56.400 0.058 0.000 0.799 177 E CB -0.337 29.425 29.700 0.103 0.000 0.748 177 E HN 0.408 nan 8.360 nan 0.000 0.449 178 I N 0.926 121.483 120.570 -0.021 0.000 2.248 178 I HA -0.304 3.868 4.170 0.002 0.000 0.248 178 I C 2.047 178.226 176.117 0.104 0.000 1.107 178 I CA 1.490 62.826 61.300 0.060 0.000 1.373 178 I CB -0.236 37.750 38.000 -0.023 0.000 1.055 178 I HN 0.145 nan 8.210 nan 0.000 0.418 179 D N 0.307 120.566 120.400 -0.233 0.000 2.106 179 D HA -0.156 4.486 4.640 0.002 0.000 0.203 179 D C 2.178 178.389 176.300 -0.149 0.000 0.977 179 D CA 1.106 54.894 54.000 -0.352 0.000 0.844 179 D CB -0.063 40.044 40.800 -1.156 0.000 1.002 179 D HN 0.040 nan 8.370 nan 0.000 0.461 180 V N 0.362 120.181 119.914 -0.158 0.000 2.407 180 V HA -0.152 3.969 4.120 0.002 0.000 0.248 180 V C 2.394 178.543 176.094 0.092 0.000 1.055 180 V CA 1.302 63.579 62.300 -0.038 0.000 1.049 180 V CB -0.436 31.236 31.823 -0.252 0.000 0.662 180 V HN 0.295 nan 8.190 nan 0.000 0.455 181 L N 0.312 121.605 121.223 0.116 0.000 1.955 181 L HA -0.240 4.101 4.340 0.002 0.000 0.213 181 L C 2.626 179.591 176.870 0.158 0.000 1.072 181 L CA 2.578 57.521 54.840 0.171 0.000 0.755 181 L CB -1.093 41.095 42.059 0.216 0.000 0.888 181 L HN 0.722 nan 8.230 nan 0.000 0.432 182 H N -2.060 117.112 119.070 0.169 0.000 2.421 182 H HA -0.272 4.285 4.556 0.002 0.000 0.298 182 H C 1.964 177.302 175.328 0.017 0.000 1.087 182 H CA 1.482 57.511 56.048 -0.032 0.000 1.330 182 H CB -0.706 28.753 29.762 -0.505 0.000 1.388 182 H HN 0.456 nan 8.280 nan 0.000 0.526 183 W N 1.609 122.381 121.300 -0.880 0.000 2.317 183 W HA -0.226 4.435 4.660 0.002 0.000 0.318 183 W C 1.836 178.196 176.519 -0.266 0.000 1.227 183 W CA 2.124 59.096 57.345 -0.622 0.000 1.269 183 W CB -0.802 28.390 29.460 -0.448 0.000 1.155 183 W HN 0.311 nan 8.180 nan 0.000 0.484 184 L N 0.202 121.169 121.223 -0.426 0.000 1.994 184 L HA -0.228 4.113 4.340 0.002 0.000 0.208 184 L C 2.446 179.101 176.870 -0.359 0.000 1.071 184 L CA 2.074 56.584 54.840 -0.549 0.000 0.745 184 L CB -1.209 40.711 42.059 -0.232 0.000 0.892 184 L HN 0.035 nan 8.230 nan 0.000 0.431 185 V N -3.787 116.022 119.914 -0.176 0.000 3.306 185 V HA 0.044 4.166 4.120 0.002 0.000 0.264 185 V C 0.885 176.933 176.094 -0.077 0.000 1.149 185 V CA 0.555 62.798 62.300 -0.095 0.000 1.143 185 V CB -1.056 30.761 31.823 -0.010 0.000 0.767 185 V HN 0.725 nan 8.190 nan 0.000 0.476 186 N N 1.220 119.865 118.700 -0.092 0.000 2.696 186 N HA -0.196 4.545 4.740 0.002 0.000 0.256 186 N C -0.781 174.747 175.510 0.030 0.000 1.031 186 N CA 1.193 54.229 53.050 -0.023 0.000 0.730 186 N CB -1.490 36.968 38.487 -0.048 0.000 0.894 186 N HN 0.861 nan 8.380 nan 0.000 0.544 187 D N -0.401 120.033 120.400 0.057 0.000 2.570 187 D HA 0.423 5.064 4.640 0.002 0.000 0.244 187 D C -1.143 175.148 176.300 -0.014 0.000 1.178 187 D CA -0.394 53.631 54.000 0.043 0.000 0.881 187 D CB 1.139 41.971 40.800 0.054 0.000 1.453 187 D HN 0.141 nan 8.370 nan 0.000 0.447 188 D N 0.527 120.897 120.400 -0.049 0.000 2.217 188 D HA 0.175 4.816 4.640 0.002 0.000 0.248 188 D C -0.380 175.882 176.300 -0.063 0.000 1.008 188 D CA -0.296 53.592 54.000 -0.188 0.000 0.914 188 D CB 0.905 41.642 40.800 -0.105 0.000 1.182 188 D HN 0.272 nan 8.370 nan 0.000 0.451 189 Y N 1.387 121.632 120.300 -0.092 0.000 2.480 189 Y HA 0.047 4.598 4.550 0.002 0.000 0.341 189 Y C 1.508 177.367 175.900 -0.068 0.000 1.031 189 Y CA -0.353 57.699 58.100 -0.080 0.000 1.295 189 Y CB 0.393 38.785 38.460 -0.113 0.000 1.162 189 Y HN 0.505 nan 8.280 nan 0.000 0.523 190 E N 2.438 122.709 120.200 0.118 0.000 2.011 190 E HA -0.019 4.332 4.350 0.002 0.000 0.191 190 E C 0.043 176.659 176.600 0.027 0.000 0.979 190 E CA 0.989 57.420 56.400 0.051 0.000 0.822 190 E CB 0.245 29.967 29.700 0.037 0.000 0.782 190 E HN 0.610 nan 8.360 nan 0.000 0.459 191 S N -0.195 115.509 115.700 0.007 0.000 2.638 191 S HA 0.614 5.085 4.470 0.002 0.000 0.302 191 S C -0.289 174.278 174.600 -0.056 0.000 1.096 191 S CA -0.531 57.657 58.200 -0.020 0.000 0.953 191 S CB 1.919 65.108 63.200 -0.019 0.000 1.107 191 S HN 0.311 nan 8.310 nan 0.000 0.503 192 V N -1.407 118.467 119.914 -0.065 0.000 3.155 192 V HA 0.888 5.009 4.120 0.002 0.000 0.313 192 V C -0.983 175.069 176.094 -0.071 0.000 1.162 192 V CA -0.739 61.505 62.300 -0.094 0.000 1.048 192 V CB 1.325 33.081 31.823 -0.112 0.000 1.092 192 V HN 1.229 nan 8.190 nan 0.000 0.447 193 Q N 0.309 120.061 119.800 -0.081 0.000 2.545 193 Q HA 0.658 4.999 4.340 0.002 0.000 0.273 193 Q C -2.584 173.364 176.000 -0.088 0.000 0.975 193 Q CA -0.533 55.231 55.803 -0.064 0.000 0.876 193 Q CB 2.719 31.427 28.738 -0.051 0.000 1.472 193 Q HN 0.835 nan 8.270 nan 0.000 0.389 194 V N 4.197 124.059 119.914 -0.085 0.000 2.656 194 V HA 0.632 4.753 4.120 0.002 0.000 0.307 194 V C -0.646 175.358 176.094 -0.150 0.000 1.051 194 V CA -0.532 61.671 62.300 -0.162 0.000 0.893 194 V CB 1.954 33.658 31.823 -0.199 0.000 0.999 194 V HN 0.669 nan 8.190 nan 0.000 0.426 195 I N 4.224 124.662 120.570 -0.220 0.000 2.466 195 I HA 0.434 4.605 4.170 0.002 0.000 0.289 195 I C -1.436 174.557 176.117 -0.207 0.000 1.026 195 I CA -0.625 60.602 61.300 -0.123 0.000 1.078 195 I CB 1.966 39.925 38.000 -0.067 0.000 1.249 195 I HN 0.500 nan 8.210 nan 0.000 0.429 196 Y N 6.260 126.545 120.300 -0.025 0.000 2.404 196 Y HA 0.405 4.956 4.550 0.002 0.000 0.344 196 Y C -1.948 173.929 175.900 -0.038 0.000 0.970 196 Y CA -1.872 56.210 58.100 -0.029 0.000 1.180 196 Y CB 0.526 38.972 38.460 -0.023 0.000 1.138 196 Y HN 0.384 nan 8.280 nan 0.000 0.510 197 P HA 0.110 nan 4.420 nan 0.000 0.277 197 P C -0.838 176.471 177.300 0.015 0.000 1.271 197 P CA -1.085 62.021 63.100 0.010 0.000 0.795 197 P CB 0.641 32.309 31.700 -0.053 0.000 1.101 198 K N 1.356 121.750 120.400 -0.010 0.000 2.365 198 K HA -0.131 4.190 4.320 0.002 0.000 0.268 198 K C 0.242 176.825 176.600 -0.028 0.000 1.173 198 K CA 0.228 56.506 56.287 -0.015 0.000 1.204 198 K CB -0.265 32.221 32.500 -0.022 0.000 0.832 198 K HN 0.240 nan 8.250 nan 0.000 0.481 199 K N 2.652 123.047 120.400 -0.009 0.000 2.586 199 K HA -0.115 4.207 4.320 0.002 0.000 0.280 199 K C -0.370 176.220 176.600 -0.018 0.000 0.972 199 K CA 0.354 56.636 56.287 -0.008 0.000 1.040 199 K CB 0.514 33.014 32.500 -0.000 0.000 0.870 199 K HN 0.563 nan 8.250 nan 0.000 0.497 200 S N 1.854 117.548 115.700 -0.010 0.000 2.554 200 S HA 0.148 4.619 4.470 0.002 0.000 0.278 200 S C 0.853 175.483 174.600 0.049 0.000 1.242 200 S CA -0.581 57.629 58.200 0.016 0.000 1.051 200 S CB 0.931 64.166 63.200 0.059 0.000 0.986 200 S HN 0.703 nan 8.310 nan 0.000 0.502 201 K N 3.452 123.883 120.400 0.051 0.000 2.211 201 K HA -0.078 4.243 4.320 0.002 0.000 0.204 201 K C 0.777 177.409 176.600 0.054 0.000 1.047 201 K CA 1.538 57.852 56.287 0.046 0.000 0.935 201 K CB -0.316 32.209 32.500 0.043 0.000 0.728 201 K HN 0.438 nan 8.250 nan 0.000 0.452 202 N N 0.963 119.712 118.700 0.083 0.000 2.461 202 N HA 0.055 4.796 4.740 0.002 0.000 0.188 202 N C -0.183 175.359 175.510 0.052 0.000 1.134 202 N CA 0.675 53.766 53.050 0.068 0.000 0.878 202 N CB 0.419 38.953 38.487 0.078 0.000 0.972 202 N HN 0.369 nan 8.380 nan 0.000 0.456 203 A N 0.555 123.410 122.820 0.057 0.000 2.312 203 A HA 0.588 4.909 4.320 0.002 0.000 0.326 203 A C 0.184 177.760 177.584 -0.013 0.000 1.172 203 A CA -0.614 51.438 52.037 0.024 0.000 0.821 203 A CB 0.800 19.827 19.000 0.045 0.000 1.166 203 A HN 0.134 nan 8.150 nan 0.000 0.493 204 L N 2.279 123.466 121.223 -0.059 0.000 2.452 204 L HA 0.208 4.549 4.340 0.002 0.000 0.267 204 L C -1.448 175.343 176.870 -0.131 0.000 1.188 204 L CA -1.474 53.321 54.840 -0.074 0.000 0.821 204 L CB 0.531 42.552 42.059 -0.063 0.000 1.102 204 L HN 0.518 nan 8.230 nan 0.000 0.470 205 P HA -0.125 nan 4.420 nan 0.000 0.223 205 P C 0.829 178.124 177.300 -0.010 0.000 1.151 205 P CA 1.096 64.188 63.100 -0.014 0.000 0.787 205 P CB -0.074 31.644 31.700 0.030 0.000 0.788 206 H N -2.094 116.995 119.070 0.031 0.000 2.553 206 H HA 0.302 4.859 4.556 0.002 0.000 0.269 206 H C 0.162 175.513 175.328 0.037 0.000 1.011 206 H CA -0.340 55.723 56.048 0.025 0.000 1.150 206 H CB -0.657 29.121 29.762 0.026 0.000 1.339 206 H HN 0.027 nan 8.280 nan 0.000 0.604 207 L N 0.541 121.609 121.223 -0.259 0.000 2.410 207 L HA 0.407 4.748 4.340 0.002 0.000 0.270 207 L C -1.273 175.584 176.870 -0.022 0.000 0.983 207 L CA -1.135 53.623 54.840 -0.137 0.000 0.822 207 L CB 2.183 44.104 42.059 -0.230 0.000 1.285 207 L HN 0.060 nan 8.230 nan 0.000 0.409 208 K N 3.689 124.126 120.400 0.062 0.000 2.231 208 K HA 0.368 4.689 4.320 0.002 0.000 0.275 208 K C -1.282 175.433 176.600 0.191 0.000 1.105 208 K CA -0.346 56.013 56.287 0.121 0.000 0.931 208 K CB 0.494 33.081 32.500 0.144 0.000 1.296 208 K HN 0.483 nan 8.250 nan 0.000 0.446 209 D N 3.571 124.047 120.400 0.127 0.000 2.863 209 D HA 0.340 4.981 4.640 0.002 0.000 0.245 209 D C -2.631 173.682 176.300 0.021 0.000 1.211 209 D CA -2.066 52.009 54.000 0.126 0.000 0.888 209 D CB 2.097 42.994 40.800 0.162 0.000 1.483 209 D HN 0.087 nan 8.370 nan 0.000 0.533 210 P HA 0.389 nan 4.420 nan 0.000 0.302 210 P C -1.047 176.241 177.300 -0.021 0.000 1.307 210 P CA -0.457 62.600 63.100 -0.072 0.000 0.754 210 P CB 0.738 32.266 31.700 -0.286 0.000 1.298 211 Q N -0.957 118.802 119.800 -0.069 0.000 2.418 211 Q HA 0.621 4.963 4.340 0.002 0.000 0.282 211 Q C -1.097 174.804 176.000 -0.166 0.000 1.044 211 Q CA -0.617 55.060 55.803 -0.209 0.000 0.813 211 Q CB 2.244 30.815 28.738 -0.279 0.000 1.428 211 Q HN 0.271 nan 8.270 nan 0.000 0.402 212 I N 1.238 121.682 120.570 -0.211 0.000 2.569 212 I HA 0.551 4.722 4.170 0.002 0.000 0.296 212 I C -0.930 175.091 176.117 -0.159 0.000 1.028 212 I CA -1.163 60.057 61.300 -0.134 0.000 1.082 212 I CB 2.223 40.166 38.000 -0.094 0.000 1.264 212 I HN 0.275 nan 8.210 nan 0.000 0.429 213 V N 6.389 126.231 119.914 -0.120 0.000 2.447 213 V HA 0.314 4.435 4.120 0.002 0.000 0.292 213 V C -0.117 175.908 176.094 -0.115 0.000 1.021 213 V CA -0.609 61.613 62.300 -0.130 0.000 0.850 213 V CB 2.045 33.787 31.823 -0.134 0.000 1.005 213 V HN 0.387 nan 8.190 nan 0.000 0.426 214 V N 6.542 126.392 119.914 -0.108 0.000 2.567 214 V HA 0.562 4.684 4.120 0.002 0.000 0.289 214 V C -0.085 175.933 176.094 -0.127 0.000 1.049 214 V CA -0.365 61.875 62.300 -0.100 0.000 0.969 214 V CB 1.770 33.549 31.823 -0.074 0.000 0.995 214 V HN 0.669 nan 8.190 nan 0.000 0.471 215 I N 3.091 123.573 120.570 -0.146 0.000 2.607 215 I HA 0.448 4.620 4.170 0.002 0.000 0.290 215 I C -0.419 175.621 176.117 -0.128 0.000 1.129 215 I CA -0.483 60.703 61.300 -0.188 0.000 1.042 215 I CB 2.428 40.212 38.000 -0.359 0.000 1.242 215 I HN 0.607 nan 8.210 nan 0.000 0.421 216 E N 3.398 123.552 120.200 -0.077 0.000 2.202 216 E HA 0.503 4.854 4.350 0.002 0.000 0.272 216 E C -0.566 176.057 176.600 0.038 0.000 0.951 216 E CA -0.659 55.728 56.400 -0.022 0.000 0.813 216 E CB 2.382 32.074 29.700 -0.013 0.000 1.151 216 E HN 0.650 nan 8.360 nan 0.000 0.398 217 T N -1.375 113.221 114.554 0.070 0.000 2.923 217 T HA 0.261 4.612 4.350 0.002 0.000 0.281 217 T C 1.036 175.778 174.700 0.069 0.000 0.995 217 T CA -0.805 61.370 62.100 0.125 0.000 0.985 217 T CB 1.625 70.577 68.868 0.140 0.000 1.114 217 T HN 0.387 nan 8.240 nan 0.000 0.548 218 K N 0.278 120.715 120.400 0.061 0.000 2.032 218 K HA -0.072 4.249 4.320 0.002 0.000 0.209 218 K C 2.399 179.018 176.600 0.033 0.000 1.048 218 K CA 1.635 57.946 56.287 0.039 0.000 0.927 218 K CB -1.027 31.493 32.500 0.033 0.000 0.712 218 K HN 0.799 nan 8.250 nan 0.000 0.441 219 G N -0.837 107.984 108.800 0.035 0.000 2.422 219 G HA2 -0.084 3.877 3.960 0.002 0.000 0.218 219 G HA3 -0.084 3.877 3.960 0.002 0.000 0.218 219 G C 0.888 175.801 174.900 0.021 0.000 1.140 219 G CA 0.994 46.110 45.100 0.027 0.000 0.775 219 G HN 0.553 nan 8.290 nan 0.000 0.545 220 G N -0.893 107.920 108.800 0.022 0.000 2.173 220 G HA2 -0.170 3.791 3.960 0.002 0.000 0.142 220 G HA3 -0.170 3.791 3.960 0.002 0.000 0.142 220 G C 0.203 175.107 174.900 0.007 0.000 1.019 220 G CA -0.209 44.899 45.100 0.013 0.000 0.699 220 G HN 0.387 nan 8.290 nan 0.000 0.495 221 I N 1.493 122.071 120.570 0.013 0.000 2.529 221 I HA 0.407 4.579 4.170 0.002 0.000 0.284 221 I C 0.493 176.600 176.117 -0.015 0.000 1.082 221 I CA -0.608 60.693 61.300 0.001 0.000 1.406 221 I CB 1.446 39.456 38.000 0.017 0.000 1.405 221 I HN -0.122 nan 8.210 nan 0.000 0.548 222 V N 7.502 127.388 119.914 -0.046 0.000 2.555 222 V HA 0.505 4.626 4.120 0.002 0.000 0.302 222 V C -0.106 175.917 176.094 -0.119 0.000 1.038 222 V CA -0.555 61.703 62.300 -0.070 0.000 0.887 222 V CB 1.966 33.751 31.823 -0.062 0.000 0.991 222 V HN 0.464 nan 8.190 nan 0.000 0.434 223 I N 5.111 125.609 120.570 -0.121 0.000 2.465 223 I HA 0.490 4.661 4.170 0.002 0.000 0.291 223 I C -0.583 175.459 176.117 -0.125 0.000 1.014 223 I CA -0.497 60.718 61.300 -0.141 0.000 1.093 223 I CB 2.031 39.951 38.000 -0.134 0.000 1.267 223 I HN 0.756 nan 8.210 nan 0.000 0.431 224 N N 5.506 124.139 118.700 -0.113 0.000 2.314 224 N HA 0.711 5.453 4.740 0.002 0.000 0.294 224 N C -1.300 174.202 175.510 -0.012 0.000 1.029 224 N CA -0.695 52.327 53.050 -0.048 0.000 0.845 224 N CB 2.799 41.288 38.487 0.004 0.000 1.321 224 N HN 0.559 nan 8.380 nan 0.000 0.481 225 A N 1.602 124.408 122.820 -0.023 0.000 2.323 225 A HA 0.264 4.585 4.320 0.002 0.000 0.305 225 A C -0.071 177.518 177.584 0.009 0.000 1.275 225 A CA -0.752 51.286 52.037 0.001 0.000 0.804 225 A CB 0.673 19.659 19.000 -0.024 0.000 1.152 225 A HN 0.802 nan 8.150 nan 0.000 0.487 226 E N 2.640 122.865 120.200 0.042 0.000 2.354 226 E HA 0.469 4.821 4.350 0.002 0.000 0.269 226 E C -1.017 175.623 176.600 0.067 0.000 1.036 226 E CA -0.133 56.293 56.400 0.044 0.000 0.876 226 E CB 0.575 30.317 29.700 0.070 0.000 1.009 226 E HN 0.606 nan 8.360 nan 0.000 0.416 227 I N 4.904 125.507 120.570 0.055 0.000 2.468 227 I HA 0.216 4.387 4.170 0.002 0.000 0.285 227 I C -1.461 174.741 176.117 0.143 0.000 1.039 227 I CA -0.926 60.414 61.300 0.067 0.000 1.074 227 I CB 1.293 39.294 38.000 0.002 0.000 1.228 227 I HN 0.510 nan 8.210 nan 0.000 0.436 228 Y N 7.351 127.632 120.300 -0.032 0.000 2.301 228 Y HA 0.355 4.906 4.550 0.002 0.000 0.325 228 Y C -0.118 175.733 175.900 -0.080 0.000 1.103 228 Y CA -1.334 56.741 58.100 -0.042 0.000 1.182 228 Y CB 1.625 40.076 38.460 -0.015 0.000 1.139 228 Y HN 0.308 nan 8.280 nan 0.000 0.443 229 V N 1.600 121.463 119.914 -0.086 0.000 3.542 229 V HA 0.418 4.540 4.120 0.002 0.000 0.296 229 V C -0.164 175.722 176.094 -0.346 0.000 1.364 229 V CA 0.492 62.623 62.300 -0.282 0.000 1.118 229 V CB 0.023 31.618 31.823 -0.381 0.000 0.972 229 V HN 0.741 nan 8.190 nan 0.000 0.430 230 N N 0.665 119.086 118.700 -0.465 0.000 2.553 230 N HA 0.190 4.932 4.740 0.002 0.000 0.298 230 N C 1.031 176.174 175.510 -0.611 0.000 1.596 230 N CA 0.632 53.474 53.050 -0.348 0.000 0.910 230 N CB 1.021 39.486 38.487 -0.036 0.000 1.336 230 N HN 0.773 nan 8.380 nan 0.000 0.497 231 C N -0.370 118.309 119.300 -1.035 0.000 2.562 231 C HA 0.261 4.722 4.460 0.002 0.000 0.266 231 C C 1.728 176.535 174.990 -0.305 0.000 1.382 231 C CA 0.049 58.520 59.018 -0.912 0.000 1.742 231 C CB -0.796 26.392 27.740 -0.921 0.000 1.812 231 C HN 0.668 nan 8.230 nan 0.000 0.559 232 K N -0.631 119.604 120.400 -0.275 0.000 3.443 232 K HA -0.385 3.937 4.320 0.002 0.000 0.323 232 K C 1.107 177.677 176.600 -0.050 0.000 0.757 232 K CA 2.195 58.421 56.287 -0.101 0.000 1.417 232 K CB -2.026 30.476 32.500 0.003 0.000 1.338 232 K HN 0.782 nan 8.250 nan 0.000 0.459 233 Y N -1.196 119.079 120.300 -0.042 0.000 2.286 233 Y HA 0.398 4.949 4.550 0.002 0.000 0.293 233 Y C 0.924 176.818 175.900 -0.010 0.000 1.124 233 Y CA 1.104 59.193 58.100 -0.018 0.000 1.178 233 Y CB 0.075 38.529 38.460 -0.011 0.000 1.010 233 Y HN 0.244 nan 8.280 nan 0.000 0.536 234 G N -1.039 107.448 108.800 -0.522 0.000 2.341 234 G HA2 0.255 4.216 3.960 0.002 0.000 0.299 234 G HA3 0.255 4.216 3.960 0.002 0.000 0.299 234 G C -2.425 172.306 174.900 -0.281 0.000 1.274 234 G CA -0.739 44.225 45.100 -0.228 0.000 0.853 234 G HN 0.255 nan 8.290 nan 0.000 0.493 235 Y N 1.444 121.649 120.300 -0.159 0.000 2.331 235 Y HA 0.688 5.239 4.550 0.002 0.000 0.338 235 Y C -1.236 174.631 175.900 -0.055 0.000 0.992 235 Y CA -0.901 57.141 58.100 -0.096 0.000 1.121 235 Y CB 2.034 40.503 38.460 0.014 0.000 1.184 235 Y HN 0.517 nan 8.280 nan 0.000 0.469 236 D N 6.482 126.621 120.400 -0.435 0.000 2.966 236 D HA 0.328 4.969 4.640 0.002 0.000 0.222 236 D C -1.810 174.325 176.300 -0.276 0.000 1.292 236 D CA -0.296 53.596 54.000 -0.181 0.000 0.907 236 D CB 1.532 42.368 40.800 0.060 0.000 1.621 236 D HN 0.426 nan 8.370 nan 0.000 0.557 237 I N 3.004 123.462 120.570 -0.187 0.000 2.433 237 I HA 0.395 4.566 4.170 0.002 0.000 0.292 237 I C -0.266 175.831 176.117 -0.033 0.000 1.001 237 I CA -0.596 60.618 61.300 -0.142 0.000 1.119 237 I CB 1.619 39.594 38.000 -0.041 0.000 1.289 237 I HN 0.344 nan 8.210 nan 0.000 0.438 238 Q N 4.263 124.065 119.800 0.004 0.000 2.331 238 Q HA 0.460 4.801 4.340 0.002 0.000 0.272 238 Q C -1.315 174.707 176.000 0.036 0.000 1.062 238 Q CA -0.337 55.472 55.803 0.011 0.000 0.806 238 Q CB 3.316 32.068 28.738 0.023 0.000 1.312 238 Q HN 0.772 nan 8.270 nan 0.000 0.431 239 C N 2.145 121.450 119.300 0.008 0.000 2.716 239 C HA 0.550 5.012 4.460 0.002 0.000 0.366 239 C C -1.154 173.846 174.990 0.016 0.000 1.073 239 C CA -0.241 58.798 59.018 0.036 0.000 1.260 239 C CB 1.200 28.977 27.740 0.062 0.000 1.755 239 C HN 0.993 nan 8.230 nan 0.000 0.475 240 E N 5.270 125.505 120.200 0.058 0.000 2.199 240 E HA 0.637 4.989 4.350 0.002 0.000 0.265 240 E C -1.287 175.356 176.600 0.071 0.000 0.882 240 E CA -0.555 55.882 56.400 0.063 0.000 0.759 240 E CB 1.223 30.979 29.700 0.093 0.000 1.148 240 E HN 0.775 nan 8.360 nan 0.000 0.412 241 I N 5.081 125.673 120.570 0.037 0.000 2.359 241 I HA 0.215 4.386 4.170 0.002 0.000 0.284 241 I C -0.505 175.627 176.117 0.024 0.000 1.018 241 I CA -0.949 60.361 61.300 0.017 0.000 1.173 241 I CB 1.530 39.529 38.000 -0.001 0.000 1.326 241 I HN 0.308 nan 8.210 nan 0.000 0.462 242 V N 5.864 125.797 119.914 0.032 0.000 2.488 242 V HA 0.512 4.633 4.120 0.002 0.000 0.277 242 V C 0.881 176.984 176.094 0.015 0.000 1.046 242 V CA -0.214 62.110 62.300 0.040 0.000 0.986 242 V CB 0.883 32.752 31.823 0.075 0.000 0.989 242 V HN 0.870 nan 8.190 nan 0.000 0.475 243 G N 2.619 111.428 108.800 0.015 0.000 2.932 243 G HA2 0.467 4.428 3.960 0.002 0.000 0.283 243 G HA3 0.467 4.428 3.960 0.002 0.000 0.283 243 G C 0.327 175.235 174.900 0.013 0.000 1.336 243 G CA -0.362 44.745 45.100 0.010 0.000 1.056 243 G HN 0.642 nan 8.290 nan 0.000 0.522 244 E N -0.753 119.455 120.200 0.014 0.000 2.077 244 E HA -0.109 4.242 4.350 0.002 0.000 0.193 244 E C 0.649 177.257 176.600 0.012 0.000 0.989 244 E CA 1.436 57.844 56.400 0.013 0.000 0.800 244 E CB 0.210 29.917 29.700 0.012 0.000 0.746 244 E HN 0.368 nan 8.360 nan 0.000 0.452 245 D N -1.442 118.966 120.400 0.013 0.000 2.500 245 D HA 0.231 4.872 4.640 0.002 0.000 0.217 245 D C 0.040 176.346 176.300 0.011 0.000 1.159 245 D CA 0.232 54.239 54.000 0.011 0.000 0.828 245 D CB 1.494 42.301 40.800 0.011 0.000 1.039 245 D HN 0.148 nan 8.370 nan 0.000 0.512 246 G N -0.147 108.660 108.800 0.012 0.000 2.506 246 G HA2 0.528 4.489 3.960 0.002 0.000 0.292 246 G HA3 0.528 4.489 3.960 0.002 0.000 0.292 246 G C -1.723 173.184 174.900 0.011 0.000 1.425 246 G CA -0.689 44.417 45.100 0.010 0.000 0.788 246 G HN -0.031 nan 8.290 nan 0.000 0.490 247 I N 1.338 121.914 120.570 0.009 0.000 2.498 247 I HA 0.487 4.658 4.170 0.002 0.000 0.290 247 I C -0.139 175.979 176.117 0.003 0.000 1.032 247 I CA -0.839 60.468 61.300 0.012 0.000 1.073 247 I CB 1.870 39.881 38.000 0.018 0.000 1.251 247 I HN 0.602 nan 8.210 nan 0.000 0.426 248 I N 2.708 123.277 120.570 -0.001 0.000 2.693 248 I HA 0.717 4.888 4.170 0.002 0.000 0.303 248 I C -1.056 175.052 176.117 -0.015 0.000 1.025 248 I CA -0.755 60.538 61.300 -0.013 0.000 1.086 248 I CB 2.316 40.303 38.000 -0.022 0.000 1.268 248 I HN 0.604 nan 8.210 nan 0.000 0.440 249 K N 4.166 124.549 120.400 -0.028 0.000 2.523 249 K HA 0.471 4.792 4.320 0.002 0.000 0.257 249 K C -1.716 174.843 176.600 -0.068 0.000 0.932 249 K CA -0.746 55.520 56.287 -0.036 0.000 0.812 249 K CB 2.608 35.095 32.500 -0.022 0.000 1.326 249 K HN 0.712 nan 8.250 nan 0.000 0.433 250 L N 4.538 125.697 121.223 -0.105 0.000 2.485 250 L HA 0.302 4.644 4.340 0.002 0.000 0.275 250 L C -2.269 174.537 176.870 -0.106 0.000 1.207 250 L CA -0.593 54.148 54.840 -0.164 0.000 0.855 250 L CB 0.210 42.109 42.059 -0.267 0.000 1.114 250 L HN 0.621 nan 8.230 nan 0.000 0.485 251 P HA 0.219 nan 4.420 nan 0.000 0.276 251 P C -1.147 176.115 177.300 -0.062 0.000 1.261 251 P CA -0.565 62.496 63.100 -0.064 0.000 0.800 251 P CB 0.473 32.142 31.700 -0.051 0.000 1.066 252 E N 0.538 120.708 120.200 -0.050 0.000 2.345 252 E HA 0.273 4.624 4.350 0.002 0.000 0.259 252 E C -2.037 174.535 176.600 -0.046 0.000 1.117 252 E CA -1.606 54.766 56.400 -0.047 0.000 0.913 252 E CB -0.850 28.823 29.700 -0.046 0.000 1.057 252 E HN 0.321 nan 8.360 nan 0.000 0.432 253 P HA -0.011 nan 4.420 nan 0.000 0.265 253 P C -0.211 177.066 177.300 -0.037 0.000 1.193 253 P CA 0.216 63.286 63.100 -0.048 0.000 0.765 253 P CB 0.429 32.097 31.700 -0.053 0.000 0.823 254 S N 1.850 117.533 115.700 -0.029 0.000 2.642 254 S HA 0.190 4.661 4.470 0.002 0.000 0.308 254 S C 0.256 174.841 174.600 -0.025 0.000 1.255 254 S CA 0.619 58.805 58.200 -0.023 0.000 1.057 254 S CB -0.468 62.723 63.200 -0.014 0.000 0.785 254 S HN 0.545 nan 8.310 nan 0.000 0.500 255 S N 2.816 118.500 115.700 -0.027 0.000 2.542 255 S HA 0.448 4.920 4.470 0.002 0.000 0.276 255 S C -0.658 173.927 174.600 -0.025 0.000 1.148 255 S CA -1.002 57.181 58.200 -0.028 0.000 0.886 255 S CB 0.602 63.779 63.200 -0.038 0.000 1.109 255 S HN 0.745 nan 8.310 nan 0.000 0.458 256 I N 2.847 123.408 120.570 -0.015 0.000 2.529 256 I HA 0.560 4.731 4.170 0.002 0.000 0.284 256 I C 0.531 176.641 176.117 -0.011 0.000 1.082 256 I CA -0.397 60.901 61.300 -0.002 0.000 1.406 256 I CB 1.107 39.112 38.000 0.009 0.000 1.405 256 I HN 0.582 nan 8.210 nan 0.000 0.548 257 S N 6.920 122.624 115.700 0.005 0.000 2.592 257 S HA 0.582 5.053 4.470 0.002 0.000 0.271 257 S C -0.540 174.111 174.600 0.084 0.000 1.326 257 S CA -0.756 57.440 58.200 -0.006 0.000 1.024 257 S CB 1.607 64.848 63.200 0.069 0.000 0.921 257 S HN 0.745 nan 8.310 nan 0.000 0.527 258 L N 1.595 122.877 121.223 0.098 0.000 2.408 258 L HA 0.624 4.965 4.340 0.002 0.000 0.268 258 L C -0.842 176.185 176.870 0.261 0.000 0.986 258 L CA -0.558 54.367 54.840 0.141 0.000 0.820 258 L CB 2.011 44.110 42.059 0.067 0.000 1.303 258 L HN 0.845 nan 8.230 nan 0.000 0.411 259 R N 4.517 125.133 120.500 0.193 0.000 2.320 259 R HA 0.632 4.973 4.340 0.002 0.000 0.319 259 R C -1.105 175.241 176.300 0.076 0.000 0.969 259 R CA -0.702 55.488 56.100 0.150 0.000 0.857 259 R CB 1.483 31.803 30.300 0.034 0.000 1.160 259 R HN 0.599 nan 8.270 nan 0.000 0.491 260 K N 1.391 121.835 120.400 0.073 0.000 2.562 260 K HA 0.085 4.407 4.320 0.002 0.000 0.267 260 K C -0.921 175.702 176.600 0.038 0.000 0.938 260 K CA -0.595 55.718 56.287 0.043 0.000 0.840 260 K CB 1.492 34.016 32.500 0.039 0.000 1.390 260 K HN 0.570 nan 8.250 nan 0.000 0.428 261 E N 1.423 121.638 120.200 0.025 0.000 2.199 261 E HA -0.307 4.045 4.350 0.002 0.000 0.208 261 E C 0.444 177.059 176.600 0.024 0.000 1.310 261 E CA 0.935 57.347 56.400 0.020 0.000 0.709 261 E CB -1.505 28.206 29.700 0.019 0.000 1.127 261 E HN 1.063 nan 8.360 nan 0.000 0.354 262 G N -0.137 108.677 108.800 0.024 0.000 2.234 262 G HA2 -0.369 3.592 3.960 0.002 0.000 0.260 262 G HA3 -0.369 3.592 3.960 0.002 0.000 0.260 262 G C 0.291 175.217 174.900 0.043 0.000 0.987 262 G CA 0.667 45.783 45.100 0.025 0.000 0.625 262 G HN 0.329 nan 8.290 nan 0.000 0.532 263 R N -0.751 119.785 120.500 0.059 0.000 2.778 263 R HA 0.633 4.974 4.340 0.002 0.000 0.277 263 R C -1.263 175.141 176.300 0.174 0.000 0.977 263 R CA -0.889 55.264 56.100 0.088 0.000 0.950 263 R CB 1.452 31.782 30.300 0.051 0.000 1.165 263 R HN 0.183 nan 8.270 nan 0.000 0.474 264 F N 2.548 122.491 119.950 -0.012 0.000 2.363 264 F HA 0.278 4.806 4.527 0.002 0.000 0.366 264 F C -0.503 175.289 175.800 -0.013 0.000 1.083 264 F CA -1.051 56.943 58.000 -0.011 0.000 1.176 264 F CB 0.317 39.310 39.000 -0.011 0.000 1.432 264 F HN 0.480 nan 8.300 nan 0.000 0.482 265 S N 2.186 117.822 115.700 -0.107 0.000 2.690 265 S HA 0.853 5.324 4.470 0.002 0.000 0.291 265 S C 0.115 174.563 174.600 -0.254 0.000 1.138 265 S CA -0.304 57.782 58.200 -0.190 0.000 1.013 265 S CB 1.875 65.034 63.200 -0.067 0.000 1.053 265 S HN 0.661 nan 8.310 nan 0.000 0.539 266 T N -1.614 112.817 114.554 -0.205 0.000 2.910 266 T HA 0.500 4.851 4.350 0.002 0.000 0.287 266 T C -1.107 173.545 174.700 -0.080 0.000 1.050 266 T CA -0.889 61.123 62.100 -0.146 0.000 1.011 266 T CB 1.242 70.014 68.868 -0.159 0.000 1.195 266 T HN 0.557 nan 8.240 nan 0.000 0.540 267 D N 0.854 121.223 120.400 -0.051 0.000 2.255 267 D HA 0.395 5.036 4.640 0.002 0.000 0.249 267 D C -0.251 176.045 176.300 -0.007 0.000 1.078 267 D CA -0.091 53.896 54.000 -0.023 0.000 0.896 267 D CB 1.229 42.019 40.800 -0.016 0.000 1.194 267 D HN 0.476 nan 8.370 nan 0.000 0.429 268 I N 2.823 123.407 120.570 0.023 0.000 2.404 268 I HA 0.222 4.393 4.170 0.002 0.000 0.293 268 I C 0.357 176.513 176.117 0.064 0.000 0.992 268 I CA -0.800 60.538 61.300 0.064 0.000 1.149 268 I CB 1.570 39.652 38.000 0.137 0.000 1.315 268 I HN 0.112 nan 8.210 nan 0.000 0.446 269 L N 6.145 127.406 121.223 0.063 0.000 2.461 269 L HA 0.145 4.487 4.340 0.002 0.000 0.272 269 L C 1.013 177.925 176.870 0.070 0.000 1.197 269 L CA 0.083 54.949 54.840 0.044 0.000 0.836 269 L CB 0.447 42.523 42.059 0.028 0.000 1.105 269 L HN 0.641 nan 8.230 nan 0.000 0.477 270 M N 1.002 120.615 119.600 0.021 0.000 2.313 270 M HA 0.200 4.682 4.480 0.002 0.000 0.273 270 M C -0.502 175.795 176.300 -0.005 0.000 1.049 270 M CA 0.273 55.589 55.300 0.026 0.000 1.004 270 M CB -0.381 32.224 32.600 0.007 0.000 1.461 270 M HN 0.502 nan 8.290 nan 0.000 0.514 271 D N 0.738 121.081 120.400 -0.095 0.000 2.330 271 D HA 0.136 4.777 4.640 0.002 0.000 0.249 271 D C 1.099 177.126 176.300 -0.455 0.000 1.306 271 D CA -0.354 53.507 54.000 -0.231 0.000 0.956 271 D CB 0.686 41.349 40.800 -0.228 0.000 1.261 271 D HN 0.248 nan 8.370 nan 0.000 0.544 272 W N 2.869 123.810 121.300 -0.597 0.000 2.303 272 W HA -0.300 4.361 4.660 0.002 0.000 0.287 272 W C 0.694 176.972 176.519 -0.402 0.000 1.213 272 W CA 0.807 57.526 57.345 -1.043 0.000 1.203 272 W CB -0.593 28.432 29.460 -0.725 0.000 1.136 272 W HN 0.391 nan 8.180 nan 0.000 0.547 273 Q N 0.808 119.935 119.800 -1.122 0.000 2.152 273 Q HA -0.167 4.174 4.340 0.002 0.000 0.206 273 Q C 2.465 178.276 176.000 -0.315 0.000 0.985 273 Q CA 2.692 57.952 55.803 -0.905 0.000 0.863 273 Q CB -0.430 27.776 28.738 -0.886 0.000 0.904 273 Q HN 0.357 nan 8.270 nan 0.000 0.422 274 R N -0.522 119.804 120.500 -0.291 0.000 2.093 274 R HA -0.014 4.327 4.340 0.002 0.000 0.224 274 R C 2.174 178.392 176.300 -0.135 0.000 1.101 274 R CA 0.867 56.868 56.100 -0.164 0.000 0.979 274 R CB -0.074 30.134 30.300 -0.155 0.000 0.877 274 R HN 0.014 nan 8.270 nan 0.000 0.441 275 R N 0.243 120.609 120.500 -0.222 0.000 2.139 275 R HA -0.136 4.205 4.340 0.002 0.000 0.243 275 R C 0.635 176.614 176.300 -0.536 0.000 1.145 275 R CA 1.700 57.559 56.100 -0.402 0.000 0.976 275 R CB -0.126 29.879 30.300 -0.492 0.000 0.866 275 R HN 0.156 nan 8.270 nan 0.000 0.449 276 F N -1.849 118.144 119.950 0.073 0.000 2.798 276 F HA 0.233 4.761 4.527 0.002 0.000 0.328 276 F C 1.441 177.255 175.800 0.024 0.000 1.098 276 F CA -0.153 57.849 58.000 0.003 0.000 1.172 276 F CB -0.009 38.913 39.000 -0.129 0.000 1.072 276 F HN -0.154 nan 8.300 nan 0.000 0.555 277 V N 1.171 121.258 119.914 0.288 0.000 2.311 277 V HA -0.400 3.721 4.120 0.002 0.000 0.256 277 V C 2.197 178.439 176.094 0.246 0.000 1.077 277 V CA 2.706 65.194 62.300 0.314 0.000 1.067 277 V CB -0.463 31.445 31.823 0.141 0.000 0.659 277 V HN 0.288 nan 8.190 nan 0.000 0.451 278 A N -0.964 121.952 122.820 0.160 0.000 2.067 278 A HA 0.326 4.647 4.320 0.002 0.000 0.217 278 A C 2.357 180.016 177.584 0.125 0.000 1.156 278 A CA 1.570 53.683 52.037 0.126 0.000 0.683 278 A CB -0.685 18.374 19.000 0.098 0.000 0.808 278 A HN 0.980 nan 8.150 nan 0.000 0.455 279 A N -1.024 121.871 122.820 0.124 0.000 1.929 279 A HA 0.061 4.382 4.320 0.002 0.000 0.216 279 A C 1.979 179.562 177.584 -0.002 0.000 1.176 279 A CA 1.215 53.299 52.037 0.078 0.000 0.628 279 A CB -0.694 18.338 19.000 0.053 0.000 0.816 279 A HN 0.498 nan 8.150 nan 0.000 0.444 280 Y N 0.899 121.281 120.300 0.136 0.000 2.070 280 Y HA -0.234 4.317 4.550 0.002 0.000 0.280 280 Y C 2.298 178.185 175.900 -0.022 0.000 1.148 280 Y CA 1.624 59.777 58.100 0.089 0.000 1.125 280 Y CB -0.892 37.663 38.460 0.159 0.000 0.975 280 Y HN 0.293 nan 8.280 nan 0.000 0.492 281 D N -0.430 120.072 120.400 0.170 0.000 2.149 281 D HA -0.181 4.460 4.640 0.002 0.000 0.194 281 D C 2.317 178.594 176.300 -0.039 0.000 1.001 281 D CA 1.679 55.709 54.000 0.049 0.000 0.849 281 D CB -0.585 40.248 40.800 0.056 0.000 0.939 281 D HN 0.168 nan 8.370 nan 0.000 0.449 282 V N 0.504 120.390 119.914 -0.046 0.000 2.379 282 V HA -0.176 3.945 4.120 0.002 0.000 0.245 282 V C 2.393 178.266 176.094 -0.367 0.000 1.044 282 V CA 1.599 63.831 62.300 -0.113 0.000 1.036 282 V CB -0.430 31.392 31.823 -0.001 0.000 0.664 282 V HN 0.233 nan 8.190 nan 0.000 0.453 283 E N 0.159 120.025 120.200 -0.556 0.000 2.049 283 E HA -0.251 4.100 4.350 0.002 0.000 0.198 283 E C 2.221 178.485 176.600 -0.561 0.000 1.007 283 E CA 1.803 57.613 56.400 -0.983 0.000 0.809 283 E CB -0.037 29.380 29.700 -0.471 0.000 0.749 283 E HN 0.404 nan 8.360 nan 0.000 0.450 284 I N 1.077 121.407 120.570 -0.399 0.000 2.202 284 I HA -0.207 3.964 4.170 0.002 0.000 0.242 284 I C 2.568 178.571 176.117 -0.191 0.000 1.091 284 I CA 1.178 62.246 61.300 -0.387 0.000 1.368 284 I CB -1.422 36.346 38.000 -0.388 0.000 1.058 284 I HN 0.234 nan 8.210 nan 0.000 0.410 285 Q N 0.949 120.652 119.800 -0.163 0.000 2.234 285 Q HA -0.260 4.081 4.340 0.002 0.000 0.206 285 Q C 1.742 177.685 176.000 -0.096 0.000 0.980 285 Q CA 2.041 57.782 55.803 -0.104 0.000 0.869 285 Q CB -0.281 28.409 28.738 -0.080 0.000 0.912 285 Q HN 0.505 nan 8.270 nan 0.000 0.436 286 D N -1.410 118.907 120.400 -0.138 0.000 2.137 286 D HA -0.135 4.506 4.640 0.002 0.000 0.202 286 D C 1.405 177.689 176.300 -0.026 0.000 0.970 286 D CA 0.768 54.718 54.000 -0.084 0.000 0.837 286 D CB -0.276 40.454 40.800 -0.117 0.000 0.981 286 D HN 0.313 nan 8.370 nan 0.000 0.475 287 F N 1.265 121.100 119.950 -0.191 0.000 2.043 287 F HA -0.189 4.339 4.527 0.002 0.000 0.297 287 F C 1.924 177.624 175.800 -0.168 0.000 1.121 287 F CA 1.650 59.556 58.000 -0.158 0.000 1.199 287 F CB -0.515 38.354 39.000 -0.219 0.000 0.968 287 F HN -0.009 nan 8.300 nan 0.000 0.478 288 I N 0.265 120.758 120.570 -0.128 0.000 2.036 288 I HA -0.365 3.806 4.170 0.002 0.000 0.231 288 I C 2.255 178.241 176.117 -0.217 0.000 1.044 288 I CA 1.851 63.023 61.300 -0.213 0.000 1.315 288 I CB -0.978 36.964 38.000 -0.097 0.000 1.051 288 I HN 0.115 nan 8.210 nan 0.000 0.391 289 D N 0.593 120.914 120.400 -0.132 0.000 2.170 289 D HA -0.226 4.415 4.640 0.002 0.000 0.193 289 D C 2.236 178.458 176.300 -0.130 0.000 1.004 289 D CA 1.933 55.869 54.000 -0.107 0.000 0.860 289 D CB -0.329 40.432 40.800 -0.064 0.000 0.931 289 D HN 0.280 nan 8.370 nan 0.000 0.448 290 S N -0.229 115.384 115.700 -0.145 0.000 2.368 290 S HA -0.110 4.361 4.470 0.002 0.000 0.225 290 S C 2.149 176.612 174.600 -0.228 0.000 1.030 290 S CA 0.525 58.640 58.200 -0.141 0.000 0.999 290 S CB -0.193 62.947 63.200 -0.100 0.000 0.844 290 S HN 0.185 nan 8.310 nan 0.000 0.459 291 I N 1.155 121.491 120.570 -0.389 0.000 2.113 291 I HA -0.219 3.953 4.170 0.002 0.000 0.238 291 I C 2.770 178.694 176.117 -0.321 0.000 1.070 291 I CA 1.546 62.520 61.300 -0.543 0.000 1.332 291 I CB -0.364 37.111 38.000 -0.875 0.000 1.044 291 I HN 0.409 nan 8.210 nan 0.000 0.402 292 Q N 0.512 120.167 119.800 -0.241 0.000 2.170 292 Q HA -0.194 4.148 4.340 0.002 0.000 0.203 292 Q C 1.070 177.015 176.000 -0.092 0.000 0.976 292 Q CA 1.196 56.916 55.803 -0.137 0.000 0.858 292 Q CB -0.009 28.664 28.738 -0.109 0.000 0.907 292 Q HN 0.502 nan 8.270 nan 0.000 0.433 293 K N -0.617 119.726 120.400 -0.095 0.000 2.514 293 K HA 0.218 4.540 4.320 0.002 0.000 0.207 293 K C 0.450 177.018 176.600 -0.053 0.000 1.035 293 K CA 0.023 56.274 56.287 -0.060 0.000 1.113 293 K CB 0.806 33.276 32.500 -0.049 0.000 0.846 293 K HN -0.067 nan 8.250 nan 0.000 0.491 294 K N -1.026 119.334 120.400 -0.066 0.000 2.504 294 K HA 0.039 4.361 4.320 0.002 0.000 0.189 294 K C 0.604 177.185 176.600 -0.032 0.000 1.803 294 K CA 0.536 56.795 56.287 -0.047 0.000 1.040 294 K CB 1.344 33.813 32.500 -0.051 0.000 1.587 294 K HN 0.235 nan 8.250 nan 0.000 0.584 295 G N 2.643 111.416 108.800 -0.046 0.000 2.180 295 G HA2 -0.315 3.646 3.960 0.002 0.000 0.263 295 G HA3 -0.315 3.646 3.960 0.002 0.000 0.263 295 G C -0.314 174.634 174.900 0.080 0.000 0.989 295 G CA 1.471 46.593 45.100 0.036 0.000 0.692 295 G HN 0.474 nan 8.290 nan 0.000 0.526 296 E N -1.363 118.816 120.200 -0.034 0.000 2.413 296 E HA 0.637 4.988 4.350 0.002 0.000 0.277 296 E C 0.186 176.729 176.600 -0.095 0.000 0.958 296 E CA -0.827 55.582 56.400 0.014 0.000 0.779 296 E CB 1.930 31.667 29.700 0.061 0.000 1.278 296 E HN 0.824 nan 8.360 nan 0.000 0.456 297 V N -0.666 119.232 119.914 -0.026 0.000 3.489 297 V HA 0.386 4.507 4.120 0.002 0.000 0.297 297 V C 0.286 176.423 176.094 0.071 0.000 1.071 297 V CA 0.142 62.442 62.300 0.000 0.000 1.074 297 V CB 1.221 33.151 31.823 0.179 0.000 1.188 297 V HN 0.823 nan 8.190 nan 0.000 0.458 298 S N -0.151 115.622 115.700 0.122 0.000 2.930 298 S HA 0.378 4.849 4.470 0.002 0.000 0.253 298 S C 1.215 175.903 174.600 0.146 0.000 1.083 298 S CA 0.371 58.642 58.200 0.118 0.000 0.836 298 S CB 0.147 63.406 63.200 0.098 0.000 0.814 298 S HN 1.313 nan 8.310 nan 0.000 0.467 299 G N 2.550 111.475 108.800 0.208 0.000 2.421 299 G HA2 0.176 4.137 3.960 0.002 0.000 0.238 299 G HA3 0.176 4.137 3.960 0.002 0.000 0.238 299 G C -2.602 172.345 174.900 0.078 0.000 1.544 299 G CA -0.416 44.789 45.100 0.175 0.000 1.044 299 G HN 0.242 nan 8.290 nan 0.000 0.537 300 P HA 0.163 nan 4.420 nan 0.000 0.261 300 P C 0.540 177.904 177.300 0.107 0.000 1.203 300 P CA 0.076 63.207 63.100 0.052 0.000 0.767 300 P CB 0.303 32.072 31.700 0.116 0.000 0.785 301 T N 0.374 115.015 114.554 0.145 0.000 2.766 301 T HA 0.333 4.684 4.350 0.002 0.000 0.295 301 T C 1.509 176.300 174.700 0.153 0.000 1.024 301 T CA -0.045 62.172 62.100 0.194 0.000 1.018 301 T CB 0.582 69.591 68.868 0.235 0.000 1.002 301 T HN 0.260 nan 8.240 nan 0.000 0.532 302 A N 0.261 123.204 122.820 0.205 0.000 1.972 302 A HA -0.020 4.301 4.320 0.002 0.000 0.219 302 A C 2.102 179.758 177.584 0.121 0.000 1.169 302 A CA 1.194 53.329 52.037 0.163 0.000 0.635 302 A CB -1.371 17.785 19.000 0.261 0.000 0.810 302 A HN 0.974 nan 8.150 nan 0.000 0.446 303 W N 1.118 122.277 121.300 -0.235 0.000 2.355 303 W HA -0.185 4.476 4.660 0.002 0.000 0.309 303 W C 1.050 177.548 176.519 -0.035 0.000 1.206 303 W CA 1.831 59.012 57.345 -0.273 0.000 1.284 303 W CB -0.219 28.785 29.460 -0.761 0.000 1.145 303 W HN 0.401 nan 8.180 nan 0.000 0.502 304 D N -0.074 120.346 120.400 0.033 0.000 2.182 304 D HA -0.146 4.495 4.640 0.002 0.000 0.201 304 D C 2.271 178.593 176.300 0.036 0.000 0.986 304 D CA 1.905 55.931 54.000 0.044 0.000 0.847 304 D CB -1.011 39.908 40.800 0.198 0.000 0.942 304 D HN 0.313 nan 8.370 nan 0.000 0.467 305 G N -0.240 108.614 108.800 0.091 0.000 2.408 305 G HA2 -0.295 3.667 3.960 0.002 0.000 0.217 305 G HA3 -0.295 3.667 3.960 0.002 0.000 0.217 305 G C 1.570 176.463 174.900 -0.012 0.000 1.150 305 G CA 0.611 45.781 45.100 0.117 0.000 0.776 305 G HN 0.305 nan 8.290 nan 0.000 0.542 306 Y N 1.766 121.915 120.300 -0.251 0.000 2.145 306 Y HA -0.117 4.434 4.550 0.002 0.000 0.286 306 Y C 2.516 178.160 175.900 -0.426 0.000 1.145 306 Y CA 1.318 59.203 58.100 -0.358 0.000 1.148 306 Y CB -0.402 37.740 38.460 -0.530 0.000 0.981 306 Y HN 0.208 nan 8.280 nan 0.000 0.507 307 I N 0.751 120.820 120.570 -0.835 0.000 2.194 307 I HA -0.382 3.789 4.170 0.002 0.000 0.246 307 I C 2.750 178.555 176.117 -0.520 0.000 1.093 307 I CA 1.363 62.147 61.300 -0.859 0.000 1.355 307 I CB -1.095 36.444 38.000 -0.768 0.000 1.046 307 I HN 0.369 nan 8.210 nan 0.000 0.413 308 A N 1.116 123.751 122.820 -0.308 0.000 1.851 308 A HA -0.220 4.101 4.320 0.002 0.000 0.216 308 A C 2.620 180.101 177.584 -0.172 0.000 1.195 308 A CA 2.304 54.238 52.037 -0.171 0.000 0.622 308 A CB -1.068 17.922 19.000 -0.017 0.000 0.831 308 A HN 0.446 nan 8.150 nan 0.000 0.444 309 A N -0.600 122.118 122.820 -0.170 0.000 1.883 309 A HA -0.060 4.261 4.320 0.002 0.000 0.217 309 A C 2.257 179.739 177.584 -0.171 0.000 1.186 309 A CA 2.106 54.064 52.037 -0.130 0.000 0.624 309 A CB -1.176 17.785 19.000 -0.064 0.000 0.822 309 A HN 0.514 nan 8.150 nan 0.000 0.444 310 V N -0.151 119.578 119.914 -0.308 0.000 2.255 310 V HA -0.275 3.846 4.120 0.002 0.000 0.247 310 V C 2.727 178.710 176.094 -0.184 0.000 1.051 310 V CA 2.607 64.739 62.300 -0.280 0.000 1.018 310 V CB -1.545 29.987 31.823 -0.484 0.000 0.641 310 V HN 0.629 nan 8.190 nan 0.000 0.445 311 T N -0.693 113.749 114.554 -0.188 0.000 2.777 311 T HA -0.172 4.179 4.350 0.002 0.000 0.266 311 T C 1.956 176.599 174.700 -0.094 0.000 1.040 311 T CA 1.877 63.916 62.100 -0.101 0.000 1.141 311 T CB -0.475 68.386 68.868 -0.012 0.000 0.868 311 T HN 0.541 nan 8.240 nan 0.000 0.444 312 T N 2.304 116.797 114.554 -0.101 0.000 2.737 312 T HA -0.152 4.199 4.350 0.002 0.000 0.269 312 T C 1.639 176.291 174.700 -0.079 0.000 1.040 312 T CA 1.393 63.439 62.100 -0.089 0.000 1.142 312 T CB -0.514 68.301 68.868 -0.088 0.000 0.861 312 T HN 0.375 nan 8.240 nan 0.000 0.456 313 D N 1.516 121.868 120.400 -0.080 0.000 2.088 313 D HA -0.057 4.585 4.640 0.002 0.000 0.191 313 D C 2.454 178.721 176.300 -0.055 0.000 0.992 313 D CA 1.478 55.440 54.000 -0.063 0.000 0.831 313 D CB -0.806 39.958 40.800 -0.060 0.000 0.973 313 D HN 0.385 nan 8.370 nan 0.000 0.447 314 A N 0.399 123.183 122.820 -0.060 0.000 2.042 314 A HA -0.252 4.070 4.320 0.002 0.000 0.222 314 A C 2.551 180.103 177.584 -0.052 0.000 1.167 314 A CA 1.655 53.661 52.037 -0.052 0.000 0.649 314 A CB -1.034 17.933 19.000 -0.055 0.000 0.809 314 A HN 0.379 nan 8.150 nan 0.000 0.457 315 C N -1.584 117.678 119.300 -0.063 0.000 2.489 315 C HA -0.029 4.432 4.460 0.002 0.000 0.279 315 C C 2.717 177.682 174.990 -0.041 0.000 1.266 315 C CA 1.034 60.013 59.018 -0.065 0.000 1.707 315 C CB -1.083 26.609 27.740 -0.080 0.000 2.059 315 C HN 0.501 nan 8.230 nan 0.000 0.481 316 V N 1.031 120.923 119.914 -0.037 0.000 2.626 316 V HA -0.191 3.931 4.120 0.002 0.000 0.252 316 V C 2.359 178.450 176.094 -0.005 0.000 1.067 316 V CA 1.729 64.018 62.300 -0.018 0.000 1.081 316 V CB -0.790 31.016 31.823 -0.029 0.000 0.686 316 V HN 0.556 nan 8.190 nan 0.000 0.468 317 K N 0.815 121.206 120.400 -0.015 0.000 2.002 317 K HA -0.144 4.177 4.320 0.002 0.000 0.209 317 K C 2.240 178.842 176.600 0.003 0.000 1.048 317 K CA 1.578 57.860 56.287 -0.008 0.000 0.930 317 K CB -0.384 32.107 32.500 -0.016 0.000 0.714 317 K HN 0.428 nan 8.250 nan 0.000 0.438 318 A N 0.910 123.727 122.820 -0.004 0.000 2.070 318 A HA -0.183 4.138 4.320 0.002 0.000 0.220 318 A C 1.931 179.542 177.584 0.046 0.000 1.159 318 A CA 1.227 53.267 52.037 0.005 0.000 0.656 318 A CB -0.391 18.594 19.000 -0.024 0.000 0.800 318 A HN 0.450 nan 8.150 nan 0.000 0.453 319 Q N -0.712 119.123 119.800 0.058 0.000 2.124 319 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 319 Q C 1.684 177.784 176.000 0.168 0.000 0.977 319 Q CA 1.704 57.601 55.803 0.156 0.000 0.850 319 Q CB -0.049 28.763 28.738 0.124 0.000 0.901 319 Q HN 0.815 nan 8.270 nan 0.000 0.429 320 E N -0.547 119.699 120.200 0.075 0.000 2.251 320 E HA -0.044 4.307 4.350 0.002 0.000 0.194 320 E C 1.882 178.499 176.600 0.030 0.000 0.964 320 E CA 0.887 57.309 56.400 0.037 0.000 0.868 320 E CB 0.257 29.966 29.700 0.015 0.000 0.828 320 E HN 0.185 nan 8.360 nan 0.000 0.481 321 S N 0.022 115.743 115.700 0.034 0.000 2.524 321 S HA 0.097 4.568 4.470 0.002 0.000 0.216 321 S C 1.753 176.375 174.600 0.037 0.000 0.987 321 S CA 0.413 58.628 58.200 0.025 0.000 0.909 321 S CB 0.099 63.308 63.200 0.014 0.000 0.781 321 S HN 0.285 nan 8.310 nan 0.000 0.521 322 G N 0.974 109.816 108.800 0.069 0.000 2.402 322 G HA2 -0.300 3.661 3.960 0.002 0.000 0.300 322 G HA3 -0.300 3.661 3.960 0.002 0.000 0.300 322 G C -0.184 174.738 174.900 0.037 0.000 0.987 322 G CA 0.987 46.134 45.100 0.079 0.000 0.881 322 G HN 0.851 nan 8.290 nan 0.000 0.512 323 Q N -0.875 118.938 119.800 0.022 0.000 2.399 323 Q HA 0.574 4.915 4.340 0.002 0.000 0.276 323 Q C 0.237 176.235 176.000 -0.002 0.000 1.098 323 Q CA -1.054 54.754 55.803 0.008 0.000 0.827 323 Q CB 0.887 29.629 28.738 0.007 0.000 1.386 323 Q HN 0.162 nan 8.270 nan 0.000 0.443 324 K N 3.083 123.479 120.400 -0.007 0.000 2.054 324 K HA 0.043 4.364 4.320 0.002 0.000 0.242 324 K C -0.712 175.879 176.600 -0.015 0.000 1.157 324 K CA -0.085 56.193 56.287 -0.015 0.000 1.079 324 K CB 0.072 32.563 32.500 -0.014 0.000 1.331 324 K HN 0.521 nan 8.250 nan 0.000 0.317 325 E N 2.251 122.440 120.200 -0.018 0.000 2.415 325 E HA -0.062 4.289 4.350 0.002 0.000 0.262 325 E C -0.208 176.380 176.600 -0.019 0.000 1.038 325 E CA 0.124 56.513 56.400 -0.018 0.000 0.921 325 E CB 0.678 30.365 29.700 -0.022 0.000 0.950 325 E HN 0.270 nan 8.360 nan 0.000 0.438 326 K N 0.536 120.928 120.400 -0.014 0.000 2.098 326 K HA 0.283 4.604 4.320 0.002 0.000 0.257 326 K C -0.975 175.616 176.600 -0.016 0.000 0.999 326 K CA -0.552 55.728 56.287 -0.011 0.000 0.924 326 K CB 1.079 33.577 32.500 -0.003 0.000 1.028 326 K HN 0.206 nan 8.250 nan 0.000 0.466 327 V N 3.667 123.573 119.914 -0.013 0.000 2.304 327 V HA 0.230 4.351 4.120 0.002 0.000 0.278 327 V C -0.864 175.219 176.094 -0.020 0.000 1.018 327 V CA -0.658 61.628 62.300 -0.024 0.000 0.814 327 V CB 0.988 32.801 31.823 -0.017 0.000 1.021 327 V HN 0.737 nan 8.190 nan 0.000 0.440 328 E N 4.959 125.149 120.200 -0.016 0.000 2.001 328 E HA 0.424 4.775 4.350 0.002 0.000 0.279 328 E C -0.757 175.850 176.600 0.012 0.000 1.045 328 E CA -0.091 56.314 56.400 0.008 0.000 0.833 328 E CB 0.952 30.665 29.700 0.022 0.000 1.077 328 E HN 0.548 nan 8.360 nan 0.000 0.397 329 L N 3.394 124.630 121.223 0.022 0.000 2.309 329 L HA 0.358 4.700 4.340 0.002 0.000 0.282 329 L C 0.604 177.587 176.870 0.188 0.000 1.036 329 L CA -0.715 54.156 54.840 0.051 0.000 0.806 329 L CB 1.207 43.258 42.059 -0.013 0.000 1.220 329 L HN 0.332 nan 8.230 nan 0.000 0.429 330 K N 1.469 122.077 120.400 0.347 0.000 2.138 330 K HA 0.082 4.403 4.320 0.002 0.000 0.251 330 K C -0.169 176.663 176.600 0.387 0.000 1.015 330 K CA -0.521 55.972 56.287 0.343 0.000 0.917 330 K CB 0.746 33.444 32.500 0.329 0.000 1.021 330 K HN 0.438 nan 8.250 nan 0.000 0.485 331 E N 1.877 122.209 120.200 0.220 0.000 2.760 331 E HA -0.183 4.168 4.350 0.002 0.000 0.268 331 E C -0.551 176.082 176.600 0.055 0.000 0.935 331 E CA 0.970 57.446 56.400 0.125 0.000 0.960 331 E CB 0.247 29.981 29.700 0.057 0.000 0.931 331 E HN 0.193 nan 8.360 nan 0.000 0.483 332 K N 5.688 126.048 120.400 -0.067 0.000 2.284 332 K HA 0.218 4.539 4.320 0.002 0.000 0.287 332 K C -2.268 174.124 176.600 -0.346 0.000 1.081 332 K CA -1.903 54.100 56.287 -0.473 0.000 0.910 332 K CB 0.514 32.846 32.500 -0.280 0.000 1.088 332 K HN 0.291 nan 8.250 nan 0.000 0.478 333 P HA -0.059 nan 4.420 nan 0.000 0.262 333 P C 0.105 177.388 177.300 -0.028 0.000 1.182 333 P CA 0.065 63.102 63.100 -0.105 0.000 0.761 333 P CB 0.944 32.648 31.700 0.007 0.000 0.795 334 E N 3.564 123.758 120.200 -0.011 0.000 2.147 334 E HA -0.260 4.091 4.350 0.002 0.000 0.199 334 E C 1.392 177.988 176.600 -0.007 0.000 1.005 334 E CA 1.406 57.802 56.400 -0.008 0.000 0.810 334 E CB -0.927 28.773 29.700 -0.001 0.000 0.736 334 E HN 0.436 nan 8.360 nan 0.000 0.460 335 F N 0.294 120.138 119.950 -0.177 0.000 2.064 335 F HA -0.285 4.243 4.527 0.002 0.000 0.293 335 F C 0.423 176.000 175.800 -0.373 0.000 1.086 335 F CA 1.700 59.508 58.000 -0.320 0.000 1.242 335 F CB -0.639 38.073 39.000 -0.479 0.000 0.970 335 F HN 0.048 nan 8.300 nan 0.000 0.494 336 Y N 2.177 122.394 120.300 -0.139 0.000 2.556 336 Y HA 0.405 4.956 4.550 0.002 0.000 0.352 336 Y C 0.402 176.211 175.900 -0.152 0.000 1.006 336 Y CA 0.172 58.150 58.100 -0.202 0.000 1.277 336 Y CB -0.538 37.821 38.460 -0.168 0.000 1.136 336 Y HN 0.364 nan 8.280 nan 0.000 0.523 337 Q N 0.000 119.776 119.800 -0.041 0.000 2.315 337 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 337 Q CA 0.000 55.795 55.803 -0.012 0.000 1.022 337 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481