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 2oxy_1_B DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.743 174.600 0.238 0.000 1.055 7 S CA 0.000 58.370 58.200 0.283 0.000 1.107 7 S CB 0.000 63.456 63.200 0.426 0.000 0.593 8 K N 1.810 122.354 120.400 0.240 0.000 2.426 8 K HA 0.684 4.998 4.320 -0.010 0.000 0.251 8 K C -0.268 176.453 176.600 0.200 0.000 0.941 8 K CA -0.705 55.736 56.287 0.257 0.000 0.808 8 K CB 1.773 34.399 32.500 0.210 0.000 1.265 8 K HN 0.856 nan 8.250 nan 0.000 0.432 9 A N 1.968 124.863 122.820 0.125 0.000 2.546 9 A HA -0.011 4.303 4.320 -0.010 0.000 0.243 9 A C 1.210 178.826 177.584 0.053 0.000 1.063 9 A CA 0.237 52.240 52.037 -0.057 0.000 0.757 9 A CB -0.079 18.636 19.000 -0.475 0.000 0.991 9 A HN 0.795 nan 8.150 nan 0.000 0.503 10 R N 1.512 122.039 120.500 0.045 0.000 2.299 10 R HA 0.175 4.509 4.340 -0.010 0.000 0.197 10 R C 0.035 176.309 176.300 -0.042 0.000 0.971 10 R CA 0.976 57.089 56.100 0.021 0.000 1.030 10 R CB -0.759 29.555 30.300 0.024 0.000 0.932 10 R HN 0.674 nan 8.270 nan 0.000 0.477 11 V N -4.034 115.832 119.914 -0.079 0.000 3.007 11 V HA 0.402 4.516 4.120 -0.010 0.000 0.311 11 V C -0.764 175.249 176.094 -0.135 0.000 1.120 11 V CA -1.445 60.675 62.300 -0.300 0.000 0.980 11 V CB 1.177 32.603 31.823 -0.663 0.000 1.033 11 V HN 0.284 nan 8.190 nan 0.000 0.429 12 Y N 0.243 120.561 120.300 0.030 0.000 4.324 12 Y HA -0.286 4.257 4.550 -0.010 0.000 0.224 12 Y C 1.723 177.788 175.900 0.276 0.000 1.113 12 Y CA 0.780 58.914 58.100 0.057 0.000 1.887 12 Y CB -2.173 36.157 38.460 -0.217 0.000 1.602 12 Y HN 1.065 nan 8.280 nan 0.000 0.654 13 A N -0.205 122.825 122.820 0.351 0.000 1.902 13 A HA -0.154 4.160 4.320 -0.010 0.000 0.217 13 A C 1.847 179.681 177.584 0.416 0.000 1.181 13 A CA 1.964 54.265 52.037 0.439 0.000 0.623 13 A CB -0.191 18.991 19.000 0.303 0.000 0.818 13 A HN 0.438 nan 8.150 nan 0.000 0.443 14 D N -0.633 119.931 120.400 0.273 0.000 2.368 14 D HA 0.179 4.813 4.640 -0.010 0.000 0.218 14 D C 1.614 178.019 176.300 0.175 0.000 1.112 14 D CA 0.050 54.165 54.000 0.191 0.000 0.834 14 D CB 0.348 41.227 40.800 0.132 0.000 0.953 14 D HN 0.175 nan 8.370 nan 0.000 0.505 15 V N 1.571 121.618 119.914 0.223 0.000 2.252 15 V HA -0.290 3.824 4.120 -0.010 0.000 0.249 15 V C 2.158 178.338 176.094 0.144 0.000 1.056 15 V CA 1.595 63.990 62.300 0.159 0.000 1.022 15 V CB -0.279 31.638 31.823 0.157 0.000 0.641 15 V HN 0.275 nan 8.190 nan 0.000 0.445 16 N N 0.031 118.841 118.700 0.185 0.000 2.270 16 N HA -0.094 4.640 4.740 -0.010 0.000 0.181 16 N C 1.768 177.389 175.510 0.184 0.000 1.016 16 N CA 1.494 54.666 53.050 0.204 0.000 0.870 16 N CB -0.278 38.222 38.487 0.022 0.000 0.979 16 N HN 0.443 nan 8.380 nan 0.000 0.431 17 V N 1.255 121.230 119.914 0.102 0.000 2.343 17 V HA -0.164 3.951 4.120 -0.010 0.000 0.247 17 V C 2.277 178.473 176.094 0.170 0.000 1.051 17 V CA 1.104 63.479 62.300 0.125 0.000 1.036 17 V CB -0.588 31.276 31.823 0.068 0.000 0.654 17 V HN 0.168 nan 8.190 nan 0.000 0.451 18 L N -0.446 120.854 121.223 0.128 0.000 2.395 18 L HA 0.125 4.459 4.340 -0.010 0.000 0.218 18 L C 1.535 178.453 176.870 0.080 0.000 1.130 18 L CA 1.086 55.981 54.840 0.092 0.000 0.826 18 L CB -0.461 41.637 42.059 0.065 0.000 0.941 18 L HN 0.174 nan 8.230 nan 0.000 0.451 19 R N 0.687 121.250 120.500 0.105 0.000 2.637 19 R HA 0.310 4.644 4.340 -0.010 0.000 0.269 19 R C -2.110 174.261 176.300 0.118 0.000 1.089 19 R CA -2.013 54.112 56.100 0.041 0.000 1.177 19 R CB -0.916 29.324 30.300 -0.099 0.000 1.091 19 R HN 0.008 nan 8.270 nan 0.000 0.540 20 P HA 0.081 nan 4.420 nan 0.000 0.271 20 P C 0.528 177.756 177.300 -0.120 0.000 1.216 20 P CA -0.183 62.916 63.100 -0.002 0.000 0.776 20 P CB 0.603 32.293 31.700 -0.017 0.000 0.881 21 K N 2.424 122.674 120.400 -0.251 0.000 2.107 21 K HA -0.267 4.047 4.320 -0.010 0.000 0.211 21 K C 1.591 177.619 176.600 -0.954 0.000 1.049 21 K CA 2.282 58.109 56.287 -0.768 0.000 0.927 21 K CB -0.040 32.155 32.500 -0.508 0.000 0.714 21 K HN 0.645 nan 8.250 nan 0.000 0.452 22 E N -0.921 119.002 120.200 -0.461 0.000 2.338 22 E HA -0.230 4.114 4.350 -0.010 0.000 0.197 22 E C 1.849 178.284 176.600 -0.275 0.000 1.007 22 E CA 0.856 57.047 56.400 -0.348 0.000 0.849 22 E CB -0.516 29.072 29.700 -0.187 0.000 0.774 22 E HN 0.417 nan 8.360 nan 0.000 0.506 23 Y N 1.780 121.886 120.300 -0.323 0.000 2.128 23 Y HA -0.225 4.319 4.550 -0.010 0.000 0.284 23 Y C 1.735 177.523 175.900 -0.187 0.000 1.154 23 Y CA 2.196 60.217 58.100 -0.132 0.000 1.149 23 Y CB -0.129 38.336 38.460 0.009 0.000 0.976 23 Y HN 0.370 nan 8.280 nan 0.000 0.505 24 W N -1.287 119.823 121.300 -0.317 0.000 2.975 24 W HA 0.247 4.901 4.660 -0.010 0.000 0.316 24 W C -0.016 176.147 176.519 -0.594 0.000 1.131 24 W CA 0.287 57.051 57.345 -0.968 0.000 1.624 24 W CB -0.566 28.531 29.460 -0.605 0.000 1.038 24 W HN 0.068 nan 8.180 nan 0.000 0.571 25 D N 2.383 122.415 120.400 -0.614 0.000 2.608 25 D HA -0.032 4.602 4.640 -0.010 0.000 0.224 25 D C 1.362 177.479 176.300 -0.306 0.000 1.123 25 D CA -0.505 53.207 54.000 -0.480 0.000 1.030 25 D CB -0.629 39.713 40.800 -0.764 0.000 1.093 25 D HN 0.263 nan 8.370 nan 0.000 0.497 26 Y N 0.396 120.656 120.300 -0.067 0.000 2.315 26 Y HA -0.078 4.466 4.550 -0.010 0.000 0.288 26 Y C 1.591 177.496 175.900 0.009 0.000 1.154 26 Y CA 0.918 59.027 58.100 0.015 0.000 1.229 26 Y CB -0.544 38.014 38.460 0.164 0.000 0.980 26 Y HN 0.198 nan 8.280 nan 0.000 0.540 27 E N 0.839 120.762 120.200 -0.462 0.000 2.153 27 E HA -0.145 4.199 4.350 -0.010 0.000 0.194 27 E C 2.225 178.759 176.600 -0.110 0.000 0.988 27 E CA 0.932 57.190 56.400 -0.236 0.000 0.811 27 E CB -0.202 29.310 29.700 -0.313 0.000 0.746 27 E HN 0.669 nan 8.360 nan 0.000 0.466 28 A N 0.810 123.543 122.820 -0.146 0.000 2.208 28 A HA 0.010 4.324 4.320 -0.010 0.000 0.209 28 A C 0.915 178.455 177.584 -0.074 0.000 1.161 28 A CA -0.143 51.827 52.037 -0.113 0.000 0.782 28 A CB -0.097 18.806 19.000 -0.161 0.000 0.816 28 A HN 0.151 nan 8.150 nan 0.000 0.477 29 L N 1.419 122.615 121.223 -0.044 0.000 2.513 29 L HA 0.236 4.570 4.340 -0.010 0.000 0.272 29 L C -0.282 176.565 176.870 -0.039 0.000 1.187 29 L CA 0.999 55.817 54.840 -0.038 0.000 0.895 29 L CB 0.243 42.298 42.059 -0.006 0.000 1.147 29 L HN 0.108 nan 8.230 nan 0.000 0.483 30 T N 5.238 119.759 114.554 -0.056 0.000 2.756 30 T HA 0.394 4.738 4.350 -0.010 0.000 0.290 30 T C -0.128 174.493 174.700 -0.132 0.000 0.985 30 T CA -0.506 61.560 62.100 -0.056 0.000 0.955 30 T CB 0.892 69.746 68.868 -0.022 0.000 0.930 30 T HN 0.412 nan 8.240 nan 0.000 0.451 31 V N 4.877 124.654 119.914 -0.229 0.000 2.599 31 V HA 0.078 4.192 4.120 -0.010 0.000 0.300 31 V C 0.396 176.166 176.094 -0.540 0.000 1.034 31 V CA -0.121 61.866 62.300 -0.522 0.000 1.115 31 V CB 0.428 31.669 31.823 -0.969 0.000 0.934 31 V HN 0.732 nan 8.190 nan 0.000 0.485 32 Q N 4.061 123.602 119.800 -0.433 0.000 2.431 32 Q HA 0.259 4.593 4.340 -0.010 0.000 0.249 32 Q C -0.911 174.964 176.000 -0.208 0.000 1.025 32 Q CA -0.123 55.549 55.803 -0.218 0.000 0.835 32 Q CB 1.059 29.723 28.738 -0.124 0.000 1.207 32 Q HN 0.730 nan 8.270 nan 0.000 0.490 33 W N 1.560 122.857 121.300 -0.006 0.000 2.266 33 W HA 0.426 5.081 4.660 -0.010 0.000 0.317 33 W C 1.234 177.756 176.519 0.004 0.000 1.310 33 W CA -0.290 57.052 57.345 -0.005 0.000 1.207 33 W CB 0.683 30.138 29.460 -0.008 0.000 1.199 33 W HN 0.612 nan 8.180 nan 0.000 0.544 34 G N 1.508 110.445 108.800 0.228 0.000 2.494 34 G HA2 0.185 4.139 3.960 -0.010 0.000 0.270 34 G HA3 0.185 4.139 3.960 -0.010 0.000 0.270 34 G C -0.559 174.442 174.900 0.168 0.000 1.423 34 G CA -0.729 44.472 45.100 0.169 0.000 1.055 34 G HN 0.391 nan 8.290 nan 0.000 0.536 35 E N 1.135 121.417 120.200 0.137 0.000 2.044 35 E HA 0.012 4.356 4.350 -0.010 0.000 0.282 35 E C 1.429 178.094 176.600 0.107 0.000 1.031 35 E CA -0.328 56.118 56.400 0.076 0.000 0.824 35 E CB 1.469 31.170 29.700 0.001 0.000 1.076 35 E HN 0.639 nan 8.360 nan 0.000 0.395 36 Q N 2.738 122.597 119.800 0.098 0.000 2.135 36 Q HA -0.210 4.125 4.340 -0.010 0.000 0.204 36 Q C 0.210 176.255 176.000 0.074 0.000 0.981 36 Q CA 1.436 57.308 55.803 0.115 0.000 0.856 36 Q CB -0.003 28.758 28.738 0.039 0.000 0.902 36 Q HN 0.297 nan 8.270 nan 0.000 0.425 37 D N 1.356 121.758 120.400 0.004 0.000 2.350 37 D HA -0.076 4.558 4.640 -0.010 0.000 0.216 37 D C 0.779 177.020 176.300 -0.099 0.000 0.968 37 D CA 0.723 54.704 54.000 -0.031 0.000 0.894 37 D CB -0.138 40.642 40.800 -0.034 0.000 0.909 37 D HN 0.308 nan 8.370 nan 0.000 0.520 38 D N -0.691 119.583 120.400 -0.209 0.000 2.310 38 D HA -0.079 4.555 4.640 -0.010 0.000 0.212 38 D C -0.142 175.789 176.300 -0.615 0.000 0.965 38 D CA 0.770 54.470 54.000 -0.501 0.000 0.879 38 D CB 0.128 40.416 40.800 -0.854 0.000 0.921 38 D HN 0.308 nan 8.370 nan 0.000 0.510 39 Y N -0.127 120.171 120.300 -0.003 0.000 2.442 39 Y HA 0.470 5.014 4.550 -0.010 0.000 0.344 39 Y C 0.053 175.944 175.900 -0.016 0.000 0.976 39 Y CA -0.994 57.105 58.100 -0.002 0.000 1.040 39 Y CB 1.772 40.236 38.460 0.007 0.000 1.228 39 Y HN -0.351 nan 8.280 nan 0.000 0.451 40 E N 1.373 121.651 120.200 0.131 0.000 2.248 40 E HA 0.482 4.826 4.350 -0.010 0.000 0.267 40 E C -1.334 175.280 176.600 0.023 0.000 0.877 40 E CA -1.043 55.383 56.400 0.044 0.000 0.759 40 E CB 3.056 32.767 29.700 0.019 0.000 1.182 40 E HN 0.330 nan 8.360 nan 0.000 0.418 41 V N 3.526 123.402 119.914 -0.064 0.000 2.572 41 V HA -0.018 4.097 4.120 -0.010 0.000 0.291 41 V C 0.744 176.826 176.094 -0.020 0.000 1.039 41 V CA 0.466 62.692 62.300 -0.124 0.000 1.055 41 V CB 1.303 32.832 31.823 -0.489 0.000 0.969 41 V HN 0.622 nan 8.190 nan 0.000 0.482 42 V N 5.624 125.590 119.914 0.087 0.000 2.721 42 V HA 0.313 4.428 4.120 -0.010 0.000 0.236 42 V C 0.628 176.820 176.094 0.165 0.000 1.116 42 V CA 0.623 62.985 62.300 0.104 0.000 1.148 42 V CB 0.106 31.982 31.823 0.089 0.000 0.886 42 V HN 0.837 nan 8.190 nan 0.000 0.490 43 R N -0.506 120.148 120.500 0.258 0.000 2.680 43 R HA 0.448 4.782 4.340 -0.010 0.000 0.269 43 R C -1.124 175.330 176.300 0.258 0.000 1.026 43 R CA -0.835 55.414 56.100 0.249 0.000 0.889 43 R CB 2.134 32.512 30.300 0.130 0.000 1.241 43 R HN 0.034 nan 8.270 nan 0.000 0.463 44 K N 1.150 121.586 120.400 0.061 0.000 2.368 44 K HA 0.093 4.407 4.320 -0.010 0.000 0.282 44 K C 0.702 177.164 176.600 -0.230 0.000 1.035 44 K CA -0.044 56.014 56.287 -0.382 0.000 0.973 44 K CB 0.888 33.216 32.500 -0.287 0.000 0.957 44 K HN 0.475 nan 8.250 nan 0.000 0.474 45 V N 0.973 120.709 119.914 -0.296 0.000 3.176 45 V HA 0.283 4.397 4.120 -0.010 0.000 0.332 45 V C 0.856 176.823 176.094 -0.212 0.000 1.414 45 V CA -0.047 62.152 62.300 -0.169 0.000 1.133 45 V CB -0.475 31.302 31.823 -0.076 0.000 1.088 45 V HN 0.913 nan 8.190 nan 0.000 0.473 46 G N 1.932 110.541 108.800 -0.319 0.000 2.464 46 G HA2 -0.142 3.812 3.960 -0.010 0.000 1.024 46 G HA3 -0.142 3.812 3.960 -0.010 0.000 1.024 46 G C 0.213 174.999 174.900 -0.190 0.000 1.383 46 G CA 0.998 45.931 45.100 -0.278 0.000 0.866 46 G HN 1.151 nan 8.290 nan 0.000 0.502 47 R N -0.715 119.696 120.500 -0.148 0.000 2.734 47 R HA 0.610 4.944 4.340 -0.010 0.000 0.271 47 R C 0.488 176.739 176.300 -0.081 0.000 1.021 47 R CA 0.171 56.199 56.100 -0.120 0.000 0.893 47 R CB 0.537 30.781 30.300 -0.093 0.000 1.244 47 R HN 1.220 nan 8.270 nan 0.000 0.464 48 G N 0.860 109.633 108.800 -0.045 0.000 2.735 48 G HA2 0.155 4.109 3.960 -0.010 0.000 0.192 48 G HA3 0.155 4.109 3.960 -0.010 0.000 0.192 48 G C -0.152 174.846 174.900 0.163 0.000 1.547 48 G CA 0.173 45.270 45.100 -0.004 0.000 1.080 48 G HN 0.647 nan 8.290 nan 0.000 0.569 49 K N -1.197 119.386 120.400 0.305 0.000 2.646 49 K HA 0.255 4.569 4.320 -0.010 0.000 0.206 49 K C 0.087 176.872 176.600 0.308 0.000 1.069 49 K CA -0.278 56.142 56.287 0.222 0.000 1.067 49 K CB 0.207 32.783 32.500 0.125 0.000 0.807 49 K HN 0.505 nan 8.250 nan 0.000 0.482 50 Y N -1.812 118.504 120.300 0.026 0.000 2.555 50 Y HA 0.481 5.025 4.550 -0.010 0.000 0.259 50 Y C -0.108 175.823 175.900 0.052 0.000 1.179 50 Y CA -1.615 56.509 58.100 0.039 0.000 1.230 50 Y CB -0.423 38.057 38.460 0.033 0.000 1.146 50 Y HN 0.095 nan 8.280 nan 0.000 0.526 51 S N -0.033 115.566 115.700 -0.167 0.000 2.618 51 S HA 0.572 5.036 4.470 -0.010 0.000 0.277 51 S C -1.361 173.213 174.600 -0.044 0.000 1.138 51 S CA -0.740 57.348 58.200 -0.188 0.000 0.844 51 S CB 1.811 64.772 63.200 -0.397 0.000 1.127 51 S HN 0.338 nan 8.310 nan 0.000 0.474 52 E N 0.794 121.008 120.200 0.024 0.000 2.212 52 E HA 0.607 4.951 4.350 -0.010 0.000 0.270 52 E C -1.173 175.424 176.600 -0.005 0.000 0.956 52 E CA -1.027 55.359 56.400 -0.023 0.000 0.825 52 E CB 1.916 31.623 29.700 0.013 0.000 1.167 52 E HN 0.411 nan 8.360 nan 0.000 0.400 53 V N 2.281 122.073 119.914 -0.204 0.000 2.459 53 V HA 0.479 4.593 4.120 -0.010 0.000 0.295 53 V C -0.828 175.053 176.094 -0.355 0.000 1.029 53 V CA -0.711 61.512 62.300 -0.129 0.000 0.874 53 V CB 0.486 32.244 31.823 -0.108 0.000 0.985 53 V HN 0.511 nan 8.190 nan 0.000 0.438 54 F N 1.007 120.986 119.950 0.049 0.000 2.565 54 F HA 0.444 4.965 4.527 -0.010 0.000 0.313 54 F C 0.316 176.177 175.800 0.102 0.000 1.091 54 F CA -0.699 57.340 58.000 0.065 0.000 0.915 54 F CB 1.815 40.852 39.000 0.061 0.000 1.208 54 F HN 0.524 nan 8.300 nan 0.000 0.453 55 E N 1.335 121.710 120.200 0.292 0.000 2.384 55 E HA 0.478 4.822 4.350 -0.010 0.000 0.266 55 E C -0.220 176.531 176.600 0.252 0.000 1.012 55 E CA -0.011 56.564 56.400 0.292 0.000 0.901 55 E CB 0.853 30.710 29.700 0.263 0.000 0.967 55 E HN 0.839 nan 8.360 nan 0.000 0.435 56 G N 3.126 112.048 108.800 0.204 0.000 2.818 56 G HA2 0.583 4.537 3.960 -0.010 0.000 0.286 56 G HA3 0.583 4.537 3.960 -0.010 0.000 0.286 56 G C -1.562 173.404 174.900 0.110 0.000 1.364 56 G CA -0.748 44.440 45.100 0.147 0.000 0.938 56 G HN 0.561 nan 8.290 nan 0.000 0.490 57 I N -0.041 120.593 120.570 0.107 0.000 2.647 57 I HA 0.429 4.593 4.170 -0.010 0.000 0.295 57 I C -0.818 175.382 176.117 0.137 0.000 1.078 57 I CA -1.086 60.266 61.300 0.086 0.000 1.048 57 I CB 2.308 40.329 38.000 0.035 0.000 1.239 57 I HN 0.397 nan 8.210 nan 0.000 0.421 58 N N 5.653 124.429 118.700 0.127 0.000 2.401 58 N HA 0.069 4.803 4.740 -0.010 0.000 0.255 58 N C 0.902 176.392 175.510 -0.034 0.000 1.110 58 N CA -0.029 53.049 53.050 0.047 0.000 0.949 58 N CB 1.487 40.012 38.487 0.063 0.000 1.110 58 N HN 0.585 nan 8.380 nan 0.000 0.490 59 V N 1.788 121.653 119.914 -0.082 0.000 3.141 59 V HA -0.028 4.086 4.120 -0.010 0.000 0.265 59 V C 1.224 177.277 176.094 -0.068 0.000 1.126 59 V CA 0.978 63.240 62.300 -0.063 0.000 1.141 59 V CB -0.408 31.378 31.823 -0.062 0.000 0.743 59 V HN 0.451 nan 8.190 nan 0.000 0.492 60 N N 3.017 121.662 118.700 -0.091 0.000 2.197 60 N HA -0.059 4.675 4.740 -0.010 0.000 0.184 60 N C 1.395 176.880 175.510 -0.041 0.000 1.030 60 N CA 1.906 54.915 53.050 -0.069 0.000 0.851 60 N CB -0.489 37.946 38.487 -0.087 0.000 1.003 60 N HN 0.840 nan 8.380 nan 0.000 0.430 61 N N -0.229 118.452 118.700 -0.032 0.000 2.184 61 N HA 0.090 4.824 4.740 -0.010 0.000 0.206 61 N C -0.308 175.198 175.510 -0.007 0.000 1.151 61 N CA -0.157 52.885 53.050 -0.014 0.000 0.878 61 N CB -0.115 38.370 38.487 -0.004 0.000 1.014 61 N HN -0.101 nan 8.380 nan 0.000 0.512 62 N N 0.077 118.772 118.700 -0.009 0.000 2.753 62 N HA -0.183 4.551 4.740 -0.010 0.000 0.251 62 N C -1.132 174.375 175.510 -0.004 0.000 1.097 62 N CA 0.811 53.856 53.050 -0.008 0.000 0.786 62 N CB -1.186 37.295 38.487 -0.011 0.000 1.137 62 N HN 0.651 nan 8.380 nan 0.000 0.566 63 E N 1.070 121.278 120.200 0.012 0.000 2.338 63 E HA 0.144 4.488 4.350 -0.010 0.000 0.272 63 E C 0.289 176.903 176.600 0.024 0.000 1.029 63 E CA -0.170 56.242 56.400 0.020 0.000 0.872 63 E CB 0.962 30.691 29.700 0.048 0.000 1.015 63 E HN 0.048 nan 8.360 nan 0.000 0.417 64 K N 1.775 122.156 120.400 -0.031 0.000 2.355 64 K HA 0.148 4.462 4.320 -0.010 0.000 0.270 64 K C -0.040 176.617 176.600 0.094 0.000 1.003 64 K CA -0.159 56.078 56.287 -0.084 0.000 0.957 64 K CB 0.272 32.505 32.500 -0.444 0.000 0.939 64 K HN 0.612 nan 8.250 nan 0.000 0.482 65 C N 0.126 119.526 119.300 0.166 0.000 3.318 65 C HA 0.641 5.095 4.460 -0.010 0.000 0.329 65 C C -0.817 174.363 174.990 0.318 0.000 1.449 65 C CA -1.248 57.918 59.018 0.247 0.000 1.397 65 C CB 0.592 28.430 27.740 0.164 0.000 1.810 65 C HN 0.555 nan 8.230 nan 0.000 0.449 66 I N 1.620 122.364 120.570 0.289 0.000 2.404 66 I HA 0.503 4.667 4.170 -0.010 0.000 0.293 66 I C -0.399 175.869 176.117 0.251 0.000 0.992 66 I CA -0.757 60.710 61.300 0.278 0.000 1.149 66 I CB 1.476 39.610 38.000 0.222 0.000 1.315 66 I HN 0.649 nan 8.210 nan 0.000 0.446 67 I N 5.853 126.565 120.570 0.238 0.000 2.382 67 I HA 0.306 4.470 4.170 -0.010 0.000 0.286 67 I C 0.067 176.340 176.117 0.260 0.000 1.002 67 I CA -0.670 60.739 61.300 0.183 0.000 1.135 67 I CB 1.586 39.658 38.000 0.120 0.000 1.288 67 I HN 0.421 nan 8.210 nan 0.000 0.448 68 K N 7.864 128.408 120.400 0.240 0.000 2.316 68 K HA 0.535 4.849 4.320 -0.010 0.000 0.267 68 K C -0.866 175.834 176.600 0.166 0.000 1.025 68 K CA -0.521 55.901 56.287 0.226 0.000 0.896 68 K CB 0.940 33.607 32.500 0.278 0.000 1.124 68 K HN 0.573 nan 8.250 nan 0.000 0.451 69 I N 6.387 127.067 120.570 0.183 0.000 2.322 69 I HA 0.115 4.279 4.170 -0.010 0.000 0.292 69 I C -0.124 176.057 176.117 0.108 0.000 1.060 69 I CA -0.514 60.867 61.300 0.136 0.000 1.309 69 I CB 0.725 38.817 38.000 0.155 0.000 1.415 69 I HN 0.439 nan 8.210 nan 0.000 0.492 70 L N 8.013 129.295 121.223 0.097 0.000 2.282 70 L HA 0.247 4.581 4.340 -0.010 0.000 0.287 70 L C 0.457 177.385 176.870 0.095 0.000 1.075 70 L CA -0.790 54.106 54.840 0.094 0.000 0.839 70 L CB -0.061 42.067 42.059 0.115 0.000 1.219 70 L HN 0.505 nan 8.230 nan 0.000 0.434 71 K N 4.229 124.684 120.400 0.092 0.000 2.600 71 K HA -0.051 4.263 4.320 -0.010 0.000 0.280 71 K C -2.150 174.508 176.600 0.097 0.000 0.971 71 K CA -0.640 55.703 56.287 0.094 0.000 1.053 71 K CB -0.069 32.497 32.500 0.110 0.000 0.856 71 K HN 0.319 nan 8.250 nan 0.000 0.495 72 P HA 0.244 nan 4.420 nan 0.000 0.279 72 P C -0.499 176.849 177.300 0.079 0.000 1.239 72 P CA -0.286 62.859 63.100 0.074 0.000 0.789 72 P CB 1.316 33.050 31.700 0.055 0.000 0.933 73 V N 1.767 121.731 119.914 0.083 0.000 2.901 73 V HA 0.227 4.341 4.120 -0.010 0.000 0.260 73 V C -1.826 174.327 176.094 0.100 0.000 1.836 73 V CA -0.776 61.584 62.300 0.100 0.000 0.909 73 V CB 2.187 34.082 31.823 0.120 0.000 1.378 73 V HN 0.494 nan 8.190 nan 0.000 0.442 74 K N 3.101 123.563 120.400 0.103 0.000 2.394 74 K HA 0.498 4.812 4.320 -0.010 0.000 0.260 74 K C 0.743 177.408 176.600 0.109 0.000 0.967 74 K CA -0.051 56.292 56.287 0.092 0.000 0.855 74 K CB 1.571 34.122 32.500 0.086 0.000 1.101 74 K HN 0.689 nan 8.250 nan 0.000 0.433 75 K N 3.090 123.556 120.400 0.111 0.000 2.160 75 K HA -0.216 4.098 4.320 -0.010 0.000 0.206 75 K C 1.228 177.915 176.600 0.145 0.000 1.047 75 K CA 1.705 58.068 56.287 0.127 0.000 0.930 75 K CB 0.179 32.749 32.500 0.117 0.000 0.720 75 K HN 0.444 nan 8.250 nan 0.000 0.450 76 K N 0.583 121.077 120.400 0.156 0.000 2.103 76 K HA -0.121 4.193 4.320 -0.010 0.000 0.204 76 K C 2.088 178.798 176.600 0.182 0.000 1.052 76 K CA 1.253 57.678 56.287 0.230 0.000 0.945 76 K CB 0.061 32.704 32.500 0.239 0.000 0.722 76 K HN 0.078 nan 8.250 nan 0.000 0.443 77 K N 0.642 121.111 120.400 0.115 0.000 2.057 77 K HA -0.059 4.255 4.320 -0.010 0.000 0.206 77 K C 1.990 178.625 176.600 0.058 0.000 1.050 77 K CA 1.055 57.379 56.287 0.062 0.000 0.935 77 K CB 0.012 32.558 32.500 0.077 0.000 0.715 77 K HN 0.086 nan 8.250 nan 0.000 0.439 78 I N 1.102 121.730 120.570 0.096 0.000 2.226 78 I HA -0.295 3.869 4.170 -0.010 0.000 0.245 78 I C 2.109 178.263 176.117 0.062 0.000 1.100 78 I CA 1.347 62.702 61.300 0.092 0.000 1.374 78 I CB -0.155 37.919 38.000 0.123 0.000 1.057 78 I HN 0.094 nan 8.210 nan 0.000 0.413 79 K N 0.352 120.808 120.400 0.093 0.000 2.097 79 K HA -0.179 4.135 4.320 -0.010 0.000 0.205 79 K C 2.275 178.929 176.600 0.090 0.000 1.050 79 K CA 1.007 57.360 56.287 0.110 0.000 0.938 79 K CB -0.206 32.422 32.500 0.213 0.000 0.718 79 K HN 0.244 nan 8.250 nan 0.000 0.442 80 R N 1.694 122.156 120.500 -0.064 0.000 2.080 80 R HA -0.199 4.135 4.340 -0.010 0.000 0.236 80 R C 2.144 178.376 176.300 -0.114 0.000 1.137 80 R CA 1.860 57.740 56.100 -0.366 0.000 0.943 80 R CB -0.122 29.745 30.300 -0.721 0.000 0.846 80 R HN 0.209 nan 8.270 nan 0.000 0.431 81 E N 0.245 120.417 120.200 -0.046 0.000 2.058 81 E HA -0.218 4.126 4.350 -0.010 0.000 0.194 81 E C 2.090 178.699 176.600 0.016 0.000 0.997 81 E CA 1.792 58.208 56.400 0.027 0.000 0.801 81 E CB -0.109 29.644 29.700 0.088 0.000 0.746 81 E HN 0.431 nan 8.360 nan 0.000 0.450 82 I N 0.484 121.053 120.570 -0.001 0.000 2.179 82 I HA -0.263 3.901 4.170 -0.010 0.000 0.242 82 I C 2.587 178.681 176.117 -0.040 0.000 1.088 82 I CA 1.113 62.388 61.300 -0.042 0.000 1.357 82 I CB -0.278 37.671 38.000 -0.085 0.000 1.051 82 I HN 0.050 nan 8.210 nan 0.000 0.409 83 K N 1.604 122.011 120.400 0.011 0.000 2.063 83 K HA -0.144 4.170 4.320 -0.010 0.000 0.208 83 K C 1.848 178.448 176.600 0.001 0.000 1.048 83 K CA 1.617 57.931 56.287 0.046 0.000 0.928 83 K CB -0.340 32.276 32.500 0.193 0.000 0.713 83 K HN 0.257 nan 8.250 nan 0.000 0.442 84 I N 0.134 120.674 120.570 -0.049 0.000 2.142 84 I HA -0.290 3.874 4.170 -0.010 0.000 0.240 84 I C 2.116 178.092 176.117 -0.234 0.000 1.078 84 I CA 1.102 62.285 61.300 -0.195 0.000 1.343 84 I CB -0.257 37.594 38.000 -0.249 0.000 1.046 84 I HN 0.120 nan 8.210 nan 0.000 0.405 85 L N 0.116 121.220 121.223 -0.199 0.000 1.990 85 L HA -0.297 4.037 4.340 -0.010 0.000 0.213 85 L C 2.743 179.515 176.870 -0.163 0.000 1.072 85 L CA 1.671 56.374 54.840 -0.229 0.000 0.755 85 L CB -0.709 41.291 42.059 -0.097 0.000 0.889 85 L HN 0.327 nan 8.230 nan 0.000 0.432 86 Q N -0.334 119.402 119.800 -0.108 0.000 2.077 86 Q HA -0.222 4.112 4.340 -0.010 0.000 0.206 86 Q C 1.999 177.978 176.000 -0.037 0.000 0.989 86 Q CA 1.668 57.428 55.803 -0.070 0.000 0.853 86 Q CB -0.272 28.430 28.738 -0.060 0.000 0.907 86 Q HN 0.505 nan 8.270 nan 0.000 0.418 87 N N 0.373 119.049 118.700 -0.040 0.000 2.309 87 N HA -0.081 4.653 4.740 -0.010 0.000 0.182 87 N C 1.409 176.969 175.510 0.085 0.000 1.018 87 N CA 0.960 54.034 53.050 0.041 0.000 0.876 87 N CB 0.044 38.499 38.487 -0.054 0.000 0.972 87 N HN 0.255 nan 8.380 nan 0.000 0.434 88 L N -0.498 120.707 121.223 -0.030 0.000 2.607 88 L HA 0.206 4.540 4.340 -0.010 0.000 0.228 88 L C 0.579 177.430 176.870 -0.031 0.000 1.123 88 L CA -0.431 54.421 54.840 0.020 0.000 0.890 88 L CB 0.200 42.123 42.059 -0.226 0.000 1.103 88 L HN 0.023 nan 8.230 nan 0.000 0.468 89 C N 1.252 120.519 119.300 -0.055 0.000 2.634 89 C HA 0.304 4.758 4.460 -0.010 0.000 0.417 89 C C 1.950 176.895 174.990 -0.076 0.000 1.334 89 C CA 1.042 60.017 59.018 -0.072 0.000 1.829 89 C CB -0.455 27.253 27.740 -0.052 0.000 2.665 89 C HN 0.889 nan 8.230 nan 0.000 0.614 90 G N 4.043 112.780 108.800 -0.104 0.000 2.212 90 G HA2 -0.149 3.805 3.960 -0.010 0.000 0.266 90 G HA3 -0.149 3.805 3.960 -0.010 0.000 0.266 90 G C 0.520 175.250 174.900 -0.284 0.000 0.978 90 G CA 0.435 45.452 45.100 -0.138 0.000 0.632 90 G HN 1.451 nan 8.290 nan 0.000 0.537 91 G N 0.954 109.486 108.800 -0.448 0.000 2.544 91 G HA2 0.531 4.485 3.960 -0.010 0.000 0.242 91 G HA3 0.531 4.485 3.960 -0.010 0.000 0.242 91 G C -1.481 173.094 174.900 -0.542 0.000 1.247 91 G CA -0.154 44.347 45.100 -0.998 0.000 0.840 91 G HN 0.323 nan 8.290 nan 0.000 0.578 92 P HA 0.046 nan 4.420 nan 0.000 0.267 92 P C -0.205 176.997 177.300 -0.163 0.000 1.205 92 P CA -0.115 62.834 63.100 -0.250 0.000 0.765 92 P CB 0.635 32.205 31.700 -0.216 0.000 0.828 93 N N 0.355 118.993 118.700 -0.104 0.000 2.708 93 N HA -0.131 4.603 4.740 -0.010 0.000 0.251 93 N C -0.173 175.339 175.510 0.003 0.000 1.123 93 N CA 0.949 53.969 53.050 -0.050 0.000 0.739 93 N CB -1.298 37.146 38.487 -0.071 0.000 1.113 93 N HN 0.464 nan 8.380 nan 0.000 0.561 94 I N 0.685 121.251 120.570 -0.008 0.000 2.331 94 I HA 0.204 4.369 4.170 -0.010 0.000 0.292 94 I C 1.270 177.417 176.117 0.049 0.000 0.998 94 I CA -0.736 60.601 61.300 0.062 0.000 1.267 94 I CB 1.254 39.208 38.000 -0.076 0.000 1.386 94 I HN -0.197 nan 8.210 nan 0.000 0.476 95 V N 7.468 127.468 119.914 0.143 0.000 2.720 95 V HA -0.077 4.037 4.120 -0.010 0.000 0.307 95 V C 0.712 176.877 176.094 0.119 0.000 1.071 95 V CA 0.224 62.592 62.300 0.114 0.000 1.199 95 V CB 0.580 32.453 31.823 0.083 0.000 0.900 95 V HN 0.783 nan 8.190 nan 0.000 0.494 96 K N 5.864 126.349 120.400 0.143 0.000 2.262 96 K HA 0.341 4.655 4.320 -0.010 0.000 0.282 96 K C -0.732 175.979 176.600 0.184 0.000 1.066 96 K CA -0.772 55.581 56.287 0.110 0.000 0.901 96 K CB 0.939 33.477 32.500 0.063 0.000 1.089 96 K HN 0.604 nan 8.250 nan 0.000 0.476 97 L N 6.863 128.127 121.223 0.068 0.000 2.342 97 L HA 0.136 4.470 4.340 -0.010 0.000 0.285 97 L C 0.411 177.194 176.870 -0.145 0.000 1.095 97 L CA 0.340 55.087 54.840 -0.155 0.000 0.843 97 L CB 0.450 42.378 42.059 -0.219 0.000 1.201 97 L HN 0.852 nan 8.230 nan 0.000 0.445 98 L N 2.888 124.011 121.223 -0.167 0.000 2.162 98 L HA 0.212 4.546 4.340 -0.010 0.000 0.205 98 L C 0.322 177.131 176.870 -0.101 0.000 1.086 98 L CA 0.590 55.377 54.840 -0.088 0.000 0.778 98 L CB -0.060 41.971 42.059 -0.046 0.000 0.928 98 L HN 0.643 nan 8.230 nan 0.000 0.446 99 D N -1.723 118.551 120.400 -0.210 0.000 2.653 99 D HA 0.461 5.095 4.640 -0.010 0.000 0.258 99 D C -1.418 174.754 176.300 -0.213 0.000 1.252 99 D CA -0.420 53.490 54.000 -0.151 0.000 0.777 99 D CB 2.437 43.206 40.800 -0.052 0.000 1.339 99 D HN -0.190 nan 8.370 nan 0.000 0.422 100 I N 1.502 122.006 120.570 -0.109 0.000 2.468 100 I HA 0.466 4.630 4.170 -0.010 0.000 0.285 100 I C -0.081 176.132 176.117 0.160 0.000 1.039 100 I CA -0.879 60.377 61.300 -0.074 0.000 1.074 100 I CB 1.791 39.656 38.000 -0.224 0.000 1.228 100 I HN 0.182 nan 8.210 nan 0.000 0.436 101 V N 3.501 123.576 119.914 0.268 0.000 3.160 101 V HA 0.851 4.965 4.120 -0.010 0.000 0.310 101 V C -0.928 175.333 176.094 0.278 0.000 1.181 101 V CA -0.782 61.727 62.300 0.349 0.000 1.047 101 V CB 2.331 34.279 31.823 0.210 0.000 1.068 101 V HN 0.940 nan 8.190 nan 0.000 0.441 102 R N 0.166 120.675 120.500 0.015 0.000 2.680 102 R HA 0.466 4.800 4.340 -0.010 0.000 0.269 102 R C -1.477 174.702 176.300 -0.201 0.000 1.026 102 R CA -0.634 55.334 56.100 -0.220 0.000 0.889 102 R CB 1.666 31.540 30.300 -0.711 0.000 1.241 102 R HN 0.757 nan 8.270 nan 0.000 0.463 103 D N 1.716 122.017 120.400 -0.164 0.000 2.434 103 D HA -0.070 4.565 4.640 -0.010 0.000 0.252 103 D C 0.747 176.911 176.300 -0.227 0.000 1.185 103 D CA 0.443 54.362 54.000 -0.135 0.000 0.886 103 D CB 1.578 42.342 40.800 -0.061 0.000 1.148 103 D HN 0.657 nan 8.370 nan 0.000 0.483 104 Q N 3.439 123.056 119.800 -0.304 0.000 2.248 104 Q HA -0.209 4.125 4.340 -0.010 0.000 0.208 104 Q C 0.988 176.702 176.000 -0.476 0.000 0.984 104 Q CA 1.754 57.287 55.803 -0.451 0.000 0.875 104 Q CB 0.073 28.455 28.738 -0.594 0.000 0.910 104 Q HN 0.606 nan 8.270 nan 0.000 0.433 105 H N -1.890 117.130 119.070 -0.084 0.000 2.422 105 H HA 0.197 4.747 4.556 -0.010 0.000 0.303 105 H C 2.116 177.404 175.328 -0.066 0.000 1.033 105 H CA 1.289 57.298 56.048 -0.065 0.000 1.335 105 H CB -0.219 29.514 29.762 -0.047 0.000 1.458 105 H HN 0.433 nan 8.280 nan 0.000 0.556 106 S N 0.758 116.481 115.700 0.039 0.000 2.458 106 S HA -0.014 4.450 4.470 -0.010 0.000 0.223 106 S C 1.030 175.594 174.600 -0.062 0.000 1.019 106 S CA 0.550 58.747 58.200 -0.005 0.000 0.937 106 S CB 0.273 63.475 63.200 0.004 0.000 0.788 106 S HN 0.372 nan 8.310 nan 0.000 0.511 107 K N 0.037 120.356 120.400 -0.134 0.000 3.500 107 K HA -0.117 4.198 4.320 -0.010 0.000 0.313 107 K C -0.641 175.843 176.600 -0.193 0.000 1.338 107 K CA 1.002 57.151 56.287 -0.230 0.000 0.963 107 K CB -2.732 29.656 32.500 -0.187 0.000 1.267 107 K HN 0.482 nan 8.250 nan 0.000 0.448 108 T N 3.738 118.230 114.554 -0.104 0.000 2.792 108 T HA 0.114 4.458 4.350 -0.010 0.000 0.286 108 T C -2.030 172.637 174.700 -0.054 0.000 0.970 108 T CA -0.496 61.577 62.100 -0.045 0.000 1.187 108 T CB 0.408 69.270 68.868 -0.009 0.000 0.915 108 T HN 0.055 nan 8.240 nan 0.000 0.529 109 P HA 0.400 nan 4.420 nan 0.000 0.284 109 P C -0.897 176.477 177.300 0.123 0.000 1.253 109 P CA -0.659 62.517 63.100 0.126 0.000 0.800 109 P CB 0.999 32.890 31.700 0.318 0.000 0.961 110 S N 1.970 117.745 115.700 0.126 0.000 2.532 110 S HA 0.462 4.926 4.470 -0.010 0.000 0.299 110 S C -0.179 174.432 174.600 0.019 0.000 1.105 110 S CA -0.659 57.583 58.200 0.070 0.000 1.018 110 S CB 0.581 63.800 63.200 0.031 0.000 1.021 110 S HN 0.287 nan 8.310 nan 0.000 0.483 111 L N 4.090 125.297 121.223 -0.028 0.000 2.305 111 L HA 0.482 4.816 4.340 -0.010 0.000 0.281 111 L C -0.609 176.030 176.870 -0.384 0.000 1.085 111 L CA -0.538 54.156 54.840 -0.243 0.000 0.813 111 L CB 0.571 42.503 42.059 -0.212 0.000 1.157 111 L HN 0.444 nan 8.230 nan 0.000 0.436 112 I N 3.642 123.874 120.570 -0.563 0.000 2.362 112 I HA 0.395 4.559 4.170 -0.010 0.000 0.289 112 I C -0.379 175.418 176.117 -0.533 0.000 0.994 112 I CA -0.196 60.806 61.300 -0.497 0.000 1.158 112 I CB 1.058 38.629 38.000 -0.714 0.000 1.315 112 I HN 0.327 nan 8.210 nan 0.000 0.451 113 F N 3.086 123.002 119.950 -0.058 0.000 2.561 113 F HA 0.344 4.865 4.527 -0.010 0.000 0.321 113 F C 0.680 176.496 175.800 0.028 0.000 1.065 113 F CA -1.026 56.969 58.000 -0.010 0.000 0.934 113 F CB 1.158 40.166 39.000 0.013 0.000 1.215 113 F HN 0.490 nan 8.300 nan 0.000 0.471 114 E N 0.778 121.127 120.200 0.248 0.000 2.534 114 E HA -0.139 4.205 4.350 -0.010 0.000 0.264 114 E C -1.289 175.437 176.600 0.211 0.000 0.981 114 E CA -0.135 56.382 56.400 0.195 0.000 0.948 114 E CB 0.414 30.200 29.700 0.144 0.000 0.934 114 E HN 0.620 nan 8.360 nan 0.000 0.459 115 Y N 3.070 123.430 120.300 0.099 0.000 2.377 115 Y HA 0.284 4.828 4.550 -0.010 0.000 0.330 115 Y C -0.753 175.186 175.900 0.065 0.000 1.108 115 Y CA -0.362 57.787 58.100 0.082 0.000 1.308 115 Y CB 0.839 39.345 38.460 0.076 0.000 1.216 115 Y HN 0.347 nan 8.280 nan 0.000 0.518 116 V N 6.129 125.772 119.914 -0.451 0.000 2.540 116 V HA 0.151 4.265 4.120 -0.010 0.000 0.302 116 V C -0.332 175.399 176.094 -0.605 0.000 1.035 116 V CA -1.226 60.877 62.300 -0.328 0.000 0.873 116 V CB 1.660 33.379 31.823 -0.174 0.000 0.992 116 V HN 0.745 nan 8.190 nan 0.000 0.428 117 N N 4.676 123.237 118.700 -0.232 0.000 3.178 117 N HA 0.013 4.747 4.740 -0.010 0.000 0.300 117 N C 0.214 175.693 175.510 -0.052 0.000 1.242 117 N CA 0.247 53.255 53.050 -0.069 0.000 1.192 117 N CB -0.307 38.289 38.487 0.183 0.000 1.463 117 N HN 0.787 nan 8.380 nan 0.000 0.539 118 N N 0.642 119.266 118.700 -0.127 0.000 2.479 118 N HA 0.029 4.763 4.740 -0.010 0.000 0.257 118 N C -0.893 174.601 175.510 -0.028 0.000 1.232 118 N CA 0.560 53.565 53.050 -0.075 0.000 0.920 118 N CB 0.588 39.012 38.487 -0.105 0.000 1.105 118 N HN 0.186 nan 8.380 nan 0.000 0.444 119 T N 1.849 116.393 114.554 -0.017 0.000 2.792 119 T HA 0.049 4.393 4.350 -0.010 0.000 0.280 119 T C -0.506 174.169 174.700 -0.042 0.000 0.990 119 T CA -0.595 61.495 62.100 -0.016 0.000 0.960 119 T CB 1.098 69.967 68.868 0.001 0.000 0.939 119 T HN 0.524 nan 8.240 nan 0.000 0.439 120 D N 2.166 122.539 120.400 -0.045 0.000 2.752 120 D HA -0.137 4.497 4.640 -0.010 0.000 0.225 120 D C 1.147 177.345 176.300 -0.170 0.000 1.104 120 D CA -0.215 53.748 54.000 -0.062 0.000 0.832 120 D CB 0.233 40.984 40.800 -0.082 0.000 1.161 120 D HN 0.517 nan 8.370 nan 0.000 0.505 121 F N 3.497 123.202 119.950 -0.408 0.000 2.250 121 F HA -0.098 4.422 4.527 -0.010 0.000 0.301 121 F C 1.745 177.185 175.800 -0.601 0.000 1.077 121 F CA 1.014 58.509 58.000 -0.840 0.000 1.348 121 F CB -0.472 37.684 39.000 -1.406 0.000 1.040 121 F HN 0.305 nan 8.300 nan 0.000 0.509 122 K N 0.683 120.387 120.400 -1.161 0.000 2.209 122 K HA -0.069 4.245 4.320 -0.010 0.000 0.204 122 K C 2.001 178.388 176.600 -0.356 0.000 1.048 122 K CA 1.454 57.266 56.287 -0.792 0.000 0.940 122 K CB -0.255 31.820 32.500 -0.708 0.000 0.729 122 K HN 0.344 nan 8.250 nan 0.000 0.451 123 V N 0.596 120.353 119.914 -0.260 0.000 2.575 123 V HA -0.120 3.994 4.120 -0.010 0.000 0.242 123 V C 1.920 177.967 176.094 -0.077 0.000 1.045 123 V CA 0.643 62.865 62.300 -0.130 0.000 1.065 123 V CB -0.135 31.633 31.823 -0.091 0.000 0.717 123 V HN 0.171 nan 8.190 nan 0.000 0.467 124 L N -0.423 120.748 121.223 -0.086 0.000 2.005 124 L HA -0.113 4.221 4.340 -0.010 0.000 0.207 124 L C 2.464 179.404 176.870 0.117 0.000 1.072 124 L CA 2.236 57.074 54.840 -0.004 0.000 0.744 124 L CB -0.894 41.163 42.059 -0.004 0.000 0.895 124 L HN 0.290 nan 8.230 nan 0.000 0.433 125 Y N 0.262 120.541 120.300 -0.034 0.000 2.165 125 Y HA -0.120 4.424 4.550 -0.010 0.000 0.286 125 Y C -0.066 175.830 175.900 -0.007 0.000 1.155 125 Y CA 0.877 58.974 58.100 -0.005 0.000 1.164 125 Y CB -2.695 35.803 38.460 0.063 0.000 0.978 125 Y HN 0.313 nan 8.280 nan 0.000 0.513 126 P HA -0.130 nan 4.420 nan 0.000 0.221 126 P C 1.600 178.951 177.300 0.085 0.000 1.145 126 P CA 2.420 65.574 63.100 0.089 0.000 0.795 126 P CB -0.287 31.439 31.700 0.042 0.000 0.775 127 T N -4.281 110.314 114.554 0.068 0.000 3.081 127 T HA 0.085 4.429 4.350 -0.010 0.000 0.255 127 T C 0.691 175.430 174.700 0.065 0.000 1.113 127 T CA 0.034 62.169 62.100 0.059 0.000 1.082 127 T CB -0.787 68.105 68.868 0.039 0.000 0.939 127 T HN -0.062 nan 8.240 nan 0.000 0.506 128 L N 3.601 124.859 121.223 0.059 0.000 2.410 128 L HA 0.321 4.655 4.340 -0.010 0.000 0.273 128 L C 1.216 178.154 176.870 0.112 0.000 1.152 128 L CA -0.695 54.184 54.840 0.066 0.000 0.855 128 L CB 0.652 42.736 42.059 0.042 0.000 1.129 128 L HN 0.341 nan 8.230 nan 0.000 0.463 129 T N -2.239 112.401 114.554 0.142 0.000 2.788 129 T HA 0.041 4.385 4.350 -0.010 0.000 0.280 129 T C 0.819 175.579 174.700 0.100 0.000 0.984 129 T CA -0.508 61.685 62.100 0.154 0.000 0.972 129 T CB 1.316 70.281 68.868 0.162 0.000 1.039 129 T HN 0.670 nan 8.240 nan 0.000 0.530 130 D N -0.584 119.865 120.400 0.081 0.000 2.116 130 D HA -0.236 4.398 4.640 -0.010 0.000 0.193 130 D C 1.657 177.979 176.300 0.037 0.000 0.998 130 D CA 1.740 55.758 54.000 0.031 0.000 0.836 130 D CB -0.564 40.255 40.800 0.031 0.000 0.951 130 D HN 0.687 nan 8.370 nan 0.000 0.449 131 Y N 0.959 121.237 120.300 -0.036 0.000 2.165 131 Y HA -0.200 4.346 4.550 -0.007 0.000 0.286 131 Y C 1.903 177.786 175.900 -0.028 0.000 1.155 131 Y CA 2.142 60.203 58.100 -0.065 0.000 1.164 131 Y CB -0.294 38.125 38.460 -0.068 0.000 0.978 131 Y HN -0.017 nan 8.280 nan 0.000 0.513 132 D N 0.267 120.748 120.400 0.135 0.000 2.104 132 D HA -0.232 4.402 4.640 -0.010 0.000 0.194 132 D C 2.305 178.672 176.300 0.113 0.000 0.994 132 D CA 2.037 56.110 54.000 0.121 0.000 0.830 132 D CB -0.431 40.524 40.800 0.258 0.000 0.959 132 D HN 0.453 nan 8.370 nan 0.000 0.452 133 I N 0.822 121.452 120.570 0.100 0.000 2.127 133 I HA -0.287 3.877 4.170 -0.010 0.000 0.241 133 I C 2.581 178.796 176.117 0.162 0.000 1.075 133 I CA 1.164 62.544 61.300 0.134 0.000 1.334 133 I CB -0.248 37.809 38.000 0.096 0.000 1.040 133 I HN -0.067 nan 8.210 nan 0.000 0.405 134 R N -0.169 120.309 120.500 -0.036 0.000 2.113 134 R HA -0.270 4.064 4.340 -0.010 0.000 0.244 134 R C 2.428 178.695 176.300 -0.055 0.000 1.142 134 R CA 2.306 58.263 56.100 -0.238 0.000 0.953 134 R CB -0.863 28.995 30.300 -0.736 0.000 0.860 134 R HN 0.362 nan 8.270 nan 0.000 0.438 135 Y N 0.371 120.433 120.300 -0.397 0.000 2.114 135 Y HA -0.289 4.255 4.550 -0.009 0.000 0.284 135 Y C 1.979 177.761 175.900 -0.197 0.000 1.143 135 Y CA 1.551 59.406 58.100 -0.408 0.000 1.135 135 Y CB -0.390 37.696 38.460 -0.624 0.000 0.980 135 Y HN -0.001 nan 8.280 nan 0.000 0.499 136 Y N -0.334 120.007 120.300 0.068 0.000 2.242 136 Y HA -0.212 4.333 4.550 -0.009 0.000 0.291 136 Y C 2.455 178.307 175.900 -0.080 0.000 1.137 136 Y CA 0.947 59.038 58.100 -0.016 0.000 1.181 136 Y CB -0.551 37.959 38.460 0.083 0.000 0.989 136 Y HN 0.148 nan 8.280 nan 0.000 0.527 137 I N -1.399 119.264 120.570 0.155 0.000 2.315 137 I HA -0.318 3.846 4.170 -0.010 0.000 0.248 137 I C 2.151 178.188 176.117 -0.134 0.000 1.117 137 I CA 1.383 62.747 61.300 0.107 0.000 1.404 137 I CB -1.364 36.816 38.000 0.300 0.000 1.071 137 I HN 0.221 nan 8.210 nan 0.000 0.419 138 Y N 2.476 122.519 120.300 -0.428 0.000 2.165 138 Y HA -0.244 4.300 4.550 -0.009 0.000 0.286 138 Y C 2.582 178.176 175.900 -0.511 0.000 1.155 138 Y CA 1.755 59.390 58.100 -0.775 0.000 1.164 138 Y CB -0.043 37.990 38.460 -0.710 0.000 0.978 138 Y HN 0.148 nan 8.280 nan 0.000 0.513 139 E N -0.296 119.668 120.200 -0.392 0.000 2.106 139 E HA -0.173 4.171 4.350 -0.010 0.000 0.192 139 E C 2.193 178.628 176.600 -0.274 0.000 0.984 139 E CA 1.012 57.194 56.400 -0.364 0.000 0.806 139 E CB -0.619 28.900 29.700 -0.302 0.000 0.750 139 E HN 0.456 nan 8.360 nan 0.000 0.458 140 L N 0.703 121.800 121.223 -0.210 0.000 2.056 140 L HA -0.081 4.253 4.340 -0.010 0.000 0.207 140 L C 2.203 178.937 176.870 -0.227 0.000 1.078 140 L CA 1.257 55.990 54.840 -0.177 0.000 0.749 140 L CB -0.566 41.418 42.059 -0.125 0.000 0.901 140 L HN 0.045 nan 8.230 nan 0.000 0.433 141 L N -0.591 120.451 121.223 -0.301 0.000 2.079 141 L HA -0.261 4.073 4.340 -0.010 0.000 0.210 141 L C 2.576 179.249 176.870 -0.328 0.000 1.081 141 L CA 1.426 56.075 54.840 -0.319 0.000 0.752 141 L CB -0.629 41.178 42.059 -0.419 0.000 0.896 141 L HN 0.257 nan 8.230 nan 0.000 0.433 142 K N -0.032 120.124 120.400 -0.407 0.000 2.044 142 K HA -0.229 4.085 4.320 -0.010 0.000 0.210 142 K C 2.235 178.736 176.600 -0.166 0.000 1.049 142 K CA 1.664 57.762 56.287 -0.314 0.000 0.927 142 K CB -0.362 31.927 32.500 -0.350 0.000 0.713 142 K HN 0.338 nan 8.250 nan 0.000 0.443 143 A N 1.264 123.997 122.820 -0.146 0.000 1.898 143 A HA -0.116 4.198 4.320 -0.010 0.000 0.216 143 A C 2.148 179.706 177.584 -0.044 0.000 1.181 143 A CA 1.214 53.226 52.037 -0.041 0.000 0.620 143 A CB -0.547 18.445 19.000 -0.014 0.000 0.819 143 A HN 0.152 nan 8.150 nan 0.000 0.442 144 L N -0.795 120.320 121.223 -0.180 0.000 2.027 144 L HA -0.165 4.169 4.340 -0.010 0.000 0.206 144 L C 2.439 178.974 176.870 -0.559 0.000 1.074 144 L CA 1.729 56.335 54.840 -0.391 0.000 0.745 144 L CB -0.590 41.261 42.059 -0.347 0.000 0.898 144 L HN 0.446 nan 8.230 nan 0.000 0.433 145 D N -0.708 119.521 120.400 -0.285 0.000 2.123 145 D HA -0.286 4.348 4.640 -0.010 0.000 0.196 145 D C 2.073 178.265 176.300 -0.180 0.000 0.992 145 D CA 1.338 55.243 54.000 -0.159 0.000 0.833 145 D CB -0.081 40.684 40.800 -0.059 0.000 0.954 145 D HN 0.264 nan 8.370 nan 0.000 0.455 146 Y N 0.798 120.971 120.300 -0.212 0.000 2.097 146 Y HA -0.275 4.270 4.550 -0.010 0.000 0.282 146 Y C 2.741 178.532 175.900 -0.182 0.000 1.152 146 Y CA 2.173 60.163 58.100 -0.183 0.000 1.136 146 Y CB -0.793 37.587 38.460 -0.134 0.000 0.975 146 Y HN 0.388 nan 8.280 nan 0.000 0.498 147 C N -0.184 119.079 119.300 -0.062 0.000 2.429 147 C HA -0.186 4.268 4.460 -0.010 0.000 0.277 147 C C 2.449 177.401 174.990 -0.063 0.000 1.262 147 C CA 1.545 60.552 59.018 -0.018 0.000 1.733 147 C CB -1.828 26.082 27.740 0.284 0.000 2.010 147 C HN 0.658 nan 8.230 nan 0.000 0.483 148 H N 2.045 120.989 119.070 -0.210 0.000 2.352 148 H HA -0.140 4.410 4.556 -0.010 0.000 0.299 148 H C 2.684 177.411 175.328 -1.001 0.000 1.097 148 H CA 1.788 57.496 56.048 -0.566 0.000 1.311 148 H CB -0.131 29.340 29.762 -0.486 0.000 1.377 148 H HN 0.753 nan 8.280 nan 0.000 0.504 149 S N 0.656 115.708 115.700 -1.079 0.000 2.447 149 S HA -0.115 4.350 4.470 -0.010 0.000 0.233 149 S C 1.673 175.810 174.600 -0.773 0.000 1.006 149 S CA 0.688 57.941 58.200 -1.579 0.000 0.957 149 S CB 0.132 62.657 63.200 -1.124 0.000 0.773 149 S HN 0.319 nan 8.310 nan 0.000 0.507 150 Q N 0.746 120.225 119.800 -0.534 0.000 2.320 150 Q HA 0.297 4.631 4.340 -0.010 0.000 0.201 150 Q C 1.288 177.357 176.000 0.114 0.000 0.910 150 Q CA 0.567 56.244 55.803 -0.209 0.000 0.946 150 Q CB -0.121 28.494 28.738 -0.205 0.000 1.062 150 Q HN 0.798 nan 8.270 nan 0.000 0.503 151 G N 1.214 110.073 108.800 0.097 0.000 2.147 151 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.244 151 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.244 151 G C 0.029 175.223 174.900 0.490 0.000 1.005 151 G CA 0.044 45.395 45.100 0.419 0.000 0.713 151 G HN 0.342 nan 8.290 nan 0.000 0.515 152 I N 0.304 121.095 120.570 0.369 0.000 2.474 152 I HA 0.554 4.718 4.170 -0.010 0.000 0.294 152 I C 0.646 177.033 176.117 0.450 0.000 1.005 152 I CA -0.925 60.519 61.300 0.241 0.000 1.113 152 I CB 1.690 39.711 38.000 0.034 0.000 1.289 152 I HN 0.019 nan 8.210 nan 0.000 0.436 153 M N 4.637 124.411 119.600 0.290 0.000 2.209 153 M HA 0.253 4.727 4.480 -0.010 0.000 0.355 153 M C 1.113 177.555 176.300 0.237 0.000 1.171 153 M CA -0.458 55.011 55.300 0.283 0.000 1.069 153 M CB 1.439 34.072 32.600 0.054 0.000 1.622 153 M HN 0.625 nan 8.290 nan 0.000 0.459 154 H N 4.210 123.374 119.070 0.156 0.000 2.307 154 H HA 0.021 4.572 4.556 -0.010 0.000 0.303 154 H C 0.478 175.738 175.328 -0.113 0.000 1.073 154 H CA 2.077 58.069 56.048 -0.094 0.000 1.338 154 H CB 0.503 30.065 29.762 -0.333 0.000 1.389 154 H HN 0.748 nan 8.280 nan 0.000 0.503 155 R N -0.313 120.220 120.500 0.055 0.000 3.954 155 R HA -0.170 4.164 4.340 -0.010 0.000 0.422 155 R C -0.593 175.699 176.300 -0.013 0.000 1.091 155 R CA 1.039 57.134 56.100 -0.009 0.000 1.168 155 R CB -1.700 28.578 30.300 -0.038 0.000 1.752 155 R HN 0.335 nan 8.270 nan 0.000 0.547 156 D N 0.188 120.655 120.400 0.111 0.000 3.007 156 D HA 0.155 4.789 4.640 -0.010 0.000 0.363 156 D C -0.629 175.692 176.300 0.036 0.000 1.474 156 D CA -0.161 53.871 54.000 0.053 0.000 0.767 156 D CB 0.779 41.544 40.800 -0.058 0.000 1.227 156 D HN -0.016 nan 8.370 nan 0.000 0.471 157 V N 2.455 122.341 119.914 -0.047 0.000 2.529 157 V HA 0.277 4.391 4.120 -0.010 0.000 0.292 157 V C 0.441 176.247 176.094 -0.481 0.000 1.028 157 V CA 0.594 62.713 62.300 -0.302 0.000 1.074 157 V CB 0.471 32.151 31.823 -0.238 0.000 0.958 157 V HN 0.363 nan 8.190 nan 0.000 0.481 158 K N 3.763 123.789 120.400 -0.624 0.000 2.703 158 K HA 0.372 4.686 4.320 -0.010 0.000 0.285 158 K C -3.013 173.186 176.600 -0.668 0.000 1.014 158 K CA -1.396 54.259 56.287 -1.053 0.000 0.858 158 K CB 1.124 32.762 32.500 -1.436 0.000 1.467 158 K HN 0.103 nan 8.250 nan 0.000 0.383 159 P HA -0.170 nan 4.420 nan 0.000 0.218 159 P C 0.704 177.618 177.300 -0.644 0.000 1.148 159 P CA 1.123 63.781 63.100 -0.737 0.000 0.822 159 P CB -0.053 30.770 31.700 -1.462 0.000 0.784 160 H N -1.318 117.432 119.070 -0.533 0.000 2.491 160 H HA 0.038 4.588 4.556 -0.010 0.000 0.290 160 H C 0.914 176.109 175.328 -0.221 0.000 1.050 160 H CA 0.990 56.885 56.048 -0.254 0.000 1.309 160 H CB -0.475 29.208 29.762 -0.133 0.000 1.392 160 H HN 0.142 nan 8.280 nan 0.000 0.554 161 N N 0.313 118.912 118.700 -0.169 0.000 2.251 161 N HA 0.056 4.791 4.740 -0.010 0.000 0.217 161 N C -0.566 174.813 175.510 -0.218 0.000 1.124 161 N CA 0.104 53.043 53.050 -0.186 0.000 0.843 161 N CB 1.404 39.773 38.487 -0.197 0.000 1.024 161 N HN -0.053 nan 8.380 nan 0.000 0.501 162 V N 2.056 121.853 119.914 -0.195 0.000 2.349 162 V HA 0.358 4.472 4.120 -0.010 0.000 0.284 162 V C -0.205 175.820 176.094 -0.114 0.000 1.014 162 V CA -0.586 61.618 62.300 -0.159 0.000 0.826 162 V CB 1.725 33.457 31.823 -0.151 0.000 1.009 162 V HN 0.054 nan 8.190 nan 0.000 0.431 163 M N 6.102 125.640 119.600 -0.103 0.000 2.144 163 M HA 0.566 5.040 4.480 -0.010 0.000 0.356 163 M C -0.604 175.648 176.300 -0.081 0.000 1.217 163 M CA -0.075 55.168 55.300 -0.094 0.000 1.087 163 M CB 1.086 33.620 32.600 -0.110 0.000 1.609 163 M HN 0.416 nan 8.290 nan 0.000 0.467 164 I N 2.200 122.719 120.570 -0.085 0.000 2.447 164 I HA 0.204 4.368 4.170 -0.010 0.000 0.287 164 I C -0.288 175.813 176.117 -0.027 0.000 1.023 164 I CA -0.700 60.541 61.300 -0.099 0.000 1.083 164 I CB 2.185 40.014 38.000 -0.285 0.000 1.245 164 I HN 0.471 nan 8.210 nan 0.000 0.434 165 D N 4.957 125.379 120.400 0.036 0.000 2.456 165 D HA 0.069 4.703 4.640 -0.010 0.000 0.219 165 D C 0.974 177.381 176.300 0.179 0.000 1.126 165 D CA 0.049 54.103 54.000 0.089 0.000 0.890 165 D CB 0.545 41.393 40.800 0.081 0.000 1.025 165 D HN 0.493 nan 8.370 nan 0.000 0.511 166 H N 3.111 122.230 119.070 0.081 0.000 2.387 166 H HA -0.093 4.457 4.556 -0.009 0.000 0.299 166 H C 1.536 176.961 175.328 0.161 0.000 1.090 166 H CA 2.118 58.268 56.048 0.171 0.000 1.332 166 H CB 0.372 30.217 29.762 0.139 0.000 1.386 166 H HN 0.561 nan 8.280 nan 0.000 0.516 167 E N -0.229 120.001 120.200 0.051 0.000 2.118 167 E HA -0.123 4.221 4.350 -0.010 0.000 0.195 167 E C 1.441 178.035 176.600 -0.010 0.000 0.992 167 E CA 1.163 57.549 56.400 -0.024 0.000 0.804 167 E CB -0.002 29.717 29.700 0.032 0.000 0.741 167 E HN 0.516 nan 8.360 nan 0.000 0.458 168 L N -0.026 121.229 121.223 0.053 0.000 2.607 168 L HA 0.191 4.525 4.340 -0.010 0.000 0.228 168 L C 0.180 177.114 176.870 0.107 0.000 1.123 168 L CA -0.209 54.670 54.840 0.066 0.000 0.890 168 L CB 0.274 42.383 42.059 0.083 0.000 1.103 168 L HN 0.059 nan 8.230 nan 0.000 0.468 169 R N 1.137 121.730 120.500 0.154 0.000 3.516 169 R HA -0.181 4.153 4.340 -0.010 0.000 0.271 169 R C 0.112 176.664 176.300 0.419 0.000 1.098 169 R CA 0.754 57.032 56.100 0.297 0.000 0.732 169 R CB -1.878 28.458 30.300 0.060 0.000 1.152 169 R HN 0.369 nan 8.270 nan 0.000 0.455 170 K N 0.840 121.435 120.400 0.326 0.000 2.274 170 K HA 0.526 4.840 4.320 -0.010 0.000 0.262 170 K C -0.647 176.069 176.600 0.193 0.000 0.961 170 K CA -0.596 55.823 56.287 0.220 0.000 0.833 170 K CB 1.090 33.669 32.500 0.131 0.000 1.102 170 K HN 0.147 nan 8.250 nan 0.000 0.436 171 L N 4.036 125.350 121.223 0.151 0.000 2.386 171 L HA 0.614 4.948 4.340 -0.010 0.000 0.271 171 L C -1.384 175.500 176.870 0.024 0.000 0.993 171 L CA -0.653 54.233 54.840 0.076 0.000 0.819 171 L CB 1.444 43.576 42.059 0.122 0.000 1.294 171 L HN 0.611 nan 8.230 nan 0.000 0.414 172 R N 4.598 125.093 120.500 -0.008 0.000 2.538 172 R HA 0.430 4.764 4.340 -0.010 0.000 0.292 172 R C -1.507 174.781 176.300 -0.021 0.000 1.008 172 R CA -0.861 55.238 56.100 -0.001 0.000 0.896 172 R CB 2.008 32.310 30.300 0.004 0.000 1.187 172 R HN 0.562 nan 8.270 nan 0.000 0.440 173 L N 5.141 126.376 121.223 0.020 0.000 2.281 173 L HA 0.443 4.777 4.340 -0.010 0.000 0.285 173 L C 0.013 176.952 176.870 0.116 0.000 1.074 173 L CA -0.034 54.780 54.840 -0.043 0.000 0.817 173 L CB 0.218 42.236 42.059 -0.069 0.000 1.168 173 L HN 0.693 nan 8.230 nan 0.000 0.434 174 I N 0.529 121.060 120.570 -0.066 0.000 3.540 174 I HA 0.623 4.787 4.170 -0.010 0.000 0.288 174 I C -0.315 175.685 176.117 -0.194 0.000 1.169 174 I CA -0.980 60.292 61.300 -0.047 0.000 1.038 174 I CB 0.899 38.795 38.000 -0.173 0.000 1.338 174 I HN 0.535 nan 8.210 nan 0.000 0.507 175 D N 0.937 121.247 120.400 -0.149 0.000 3.142 175 D HA -0.223 4.411 4.640 -0.010 0.000 0.221 175 D C -0.659 175.470 176.300 -0.284 0.000 1.193 175 D CA 0.806 54.724 54.000 -0.138 0.000 0.900 175 D CB -0.472 40.256 40.800 -0.120 0.000 0.886 175 D HN 0.633 nan 8.370 nan 0.000 0.399 176 W N 1.044 122.299 121.300 -0.075 0.000 3.388 176 W HA 0.396 5.050 4.660 -0.010 0.000 0.324 176 W C 2.239 178.682 176.519 -0.127 0.000 1.250 176 W CA 0.124 57.378 57.345 -0.151 0.000 1.809 176 W CB 0.063 29.491 29.460 -0.054 0.000 1.083 176 W HN 0.446 nan 8.180 nan 0.000 0.685 177 G N 0.117 108.950 108.800 0.056 0.000 2.471 177 G HA2 -0.164 3.790 3.960 -0.010 0.000 0.219 177 G HA3 -0.164 3.790 3.960 -0.010 0.000 0.219 177 G C 1.261 176.175 174.900 0.024 0.000 1.125 177 G CA 0.563 45.722 45.100 0.097 0.000 0.775 177 G HN 0.286 nan 8.290 nan 0.000 0.548 178 L N 0.331 121.506 121.223 -0.079 0.000 2.640 178 L HA 0.375 4.709 4.340 -0.010 0.000 0.230 178 L C 1.657 178.458 176.870 -0.115 0.000 1.123 178 L CA -0.446 54.337 54.840 -0.096 0.000 0.900 178 L CB 0.123 42.113 42.059 -0.114 0.000 1.146 178 L HN 0.192 nan 8.230 nan 0.000 0.484 179 A N 0.724 123.461 122.820 -0.139 0.000 2.425 179 A HA 0.336 4.650 4.320 -0.010 0.000 0.242 179 A C -0.120 177.424 177.584 -0.067 0.000 1.077 179 A CA 0.316 52.305 52.037 -0.080 0.000 0.781 179 A CB 0.608 19.672 19.000 0.108 0.000 1.020 179 A HN 0.223 nan 8.150 nan 0.000 0.494 180 E N -0.003 120.153 120.200 -0.073 0.000 2.372 180 E HA 0.542 4.886 4.350 -0.010 0.000 0.279 180 E C -1.675 174.877 176.600 -0.079 0.000 0.946 180 E CA -0.573 55.799 56.400 -0.047 0.000 0.769 180 E CB 0.678 30.414 29.700 0.061 0.000 1.230 180 E HN 0.393 nan 8.360 nan 0.000 0.442 181 F N 2.787 122.823 119.950 0.143 0.000 2.504 181 F HA 0.180 4.702 4.527 -0.010 0.000 0.369 181 F C 0.148 175.905 175.800 -0.072 0.000 1.082 181 F CA 0.010 58.053 58.000 0.072 0.000 1.216 181 F CB 0.416 39.492 39.000 0.127 0.000 1.108 181 F HN 0.393 nan 8.300 nan 0.000 0.554 182 Y N 5.136 125.398 120.300 -0.064 0.000 2.402 182 Y HA 0.206 4.750 4.550 -0.010 0.000 0.333 182 Y C -0.372 175.349 175.900 -0.299 0.000 1.076 182 Y CA -0.459 57.527 58.100 -0.191 0.000 1.299 182 Y CB -0.076 38.115 38.460 -0.448 0.000 1.197 182 Y HN 0.419 nan 8.280 nan 0.000 0.517 183 H N 6.921 125.566 119.070 -0.708 0.000 2.744 183 H HA 0.267 4.817 4.556 -0.010 0.000 0.339 183 H C -2.562 172.236 175.328 -0.884 0.000 1.004 183 H CA -2.140 53.518 56.048 -0.650 0.000 1.257 183 H CB 1.636 31.144 29.762 -0.423 0.000 1.552 183 H HN 0.537 nan 8.280 nan 0.000 0.522 184 P HA -0.025 nan 4.420 nan 0.000 0.262 184 P C 1.097 178.294 177.300 -0.172 0.000 1.182 184 P CA 1.304 64.245 63.100 -0.265 0.000 0.761 184 P CB 0.441 32.133 31.700 -0.013 0.000 0.795 185 G N 2.003 110.752 108.800 -0.085 0.000 2.189 185 G HA2 -0.337 3.617 3.960 -0.010 0.000 0.267 185 G HA3 -0.337 3.617 3.960 -0.010 0.000 0.267 185 G C 0.351 175.150 174.900 -0.169 0.000 0.975 185 G CA 0.301 45.355 45.100 -0.078 0.000 0.644 185 G HN 0.688 nan 8.290 nan 0.000 0.537 186 K N 1.246 121.474 120.400 -0.287 0.000 2.451 186 K HA 0.296 4.610 4.320 -0.010 0.000 0.280 186 K C 0.088 176.351 176.600 -0.562 0.000 1.020 186 K CA 0.070 56.065 56.287 -0.487 0.000 1.008 186 K CB 0.152 32.226 32.500 -0.710 0.000 0.917 186 K HN 0.406 nan 8.250 nan 0.000 0.478 187 E N 3.876 123.801 120.200 -0.458 0.000 2.044 187 E HA 0.084 4.428 4.350 -0.010 0.000 0.282 187 E C -1.078 175.268 176.600 -0.423 0.000 1.031 187 E CA -0.380 55.819 56.400 -0.335 0.000 0.824 187 E CB 0.469 30.066 29.700 -0.172 0.000 1.076 187 E HN 0.391 nan 8.360 nan 0.000 0.395 188 Y N 1.584 121.718 120.300 -0.277 0.000 2.300 188 Y HA 0.056 4.601 4.550 -0.010 0.000 0.328 188 Y C 0.919 176.805 175.900 -0.023 0.000 1.270 188 Y CA -0.698 57.268 58.100 -0.223 0.000 1.352 188 Y CB 0.493 38.642 38.460 -0.518 0.000 1.286 188 Y HN 0.445 nan 8.280 nan 0.000 0.536 189 N N 0.322 119.148 118.700 0.210 0.000 2.412 189 N HA 0.047 4.781 4.740 -0.010 0.000 0.258 189 N C 0.627 176.303 175.510 0.276 0.000 1.236 189 N CA -0.002 53.160 53.050 0.187 0.000 0.882 189 N CB 0.711 39.279 38.487 0.135 0.000 1.066 189 N HN 0.556 nan 8.380 nan 0.000 0.465 190 V N 1.637 121.667 119.914 0.193 0.000 3.608 190 V HA 0.179 4.293 4.120 -0.010 0.000 0.269 190 V C 1.113 177.238 176.094 0.052 0.000 1.245 190 V CA 0.474 62.861 62.300 0.145 0.000 1.138 190 V CB -0.487 31.398 31.823 0.103 0.000 0.841 190 V HN 0.612 nan 8.190 nan 0.000 0.451 191 R N 1.882 122.412 120.500 0.050 0.000 4.138 191 R HA 0.451 4.785 4.340 -0.010 0.000 0.206 191 R C -0.435 175.868 176.300 0.004 0.000 1.667 191 R CA 0.192 56.300 56.100 0.013 0.000 1.481 191 R CB 0.178 30.480 30.300 0.004 0.000 1.388 191 R HN 0.643 nan 8.270 nan 0.000 0.776 192 V N -1.439 118.471 119.914 -0.007 0.000 3.156 192 V HA 0.923 5.038 4.120 -0.010 0.000 0.311 192 V C 0.201 176.277 176.094 -0.031 0.000 1.208 192 V CA -0.487 61.800 62.300 -0.021 0.000 1.063 192 V CB 1.163 32.982 31.823 -0.006 0.000 1.098 192 V HN 0.667 nan 8.190 nan 0.000 0.452 193 A N 0.809 123.615 122.820 -0.022 0.000 6.484 193 A HA -0.002 4.312 4.320 -0.010 0.000 0.261 193 A C 0.312 177.921 177.584 0.041 0.000 2.084 193 A CA 0.830 52.880 52.037 0.021 0.000 0.721 193 A CB -2.323 16.716 19.000 0.065 0.000 1.059 193 A HN 2.226 nan 8.150 nan 0.000 0.382 194 S N -0.617 115.155 115.700 0.120 0.000 2.501 194 S HA 0.556 5.020 4.470 -0.010 0.000 0.301 194 S C 1.256 175.929 174.600 0.123 0.000 1.096 194 S CA 0.032 58.304 58.200 0.120 0.000 1.063 194 S CB 1.685 64.993 63.200 0.180 0.000 1.042 194 S HN 0.863 nan 8.310 nan 0.000 0.494 195 R N 1.056 121.503 120.500 -0.087 0.000 2.159 195 R HA -0.242 4.093 4.340 -0.010 0.000 0.249 195 R C 0.968 177.236 176.300 -0.053 0.000 1.136 195 R CA 2.231 58.240 56.100 -0.151 0.000 0.951 195 R CB -0.535 29.572 30.300 -0.322 0.000 0.876 195 R HN 0.760 nan 8.270 nan 0.000 0.440 196 Y N -1.181 119.159 120.300 0.067 0.000 2.497 196 Y HA -0.094 4.450 4.550 -0.010 0.000 0.292 196 Y C 1.410 177.102 175.900 -0.346 0.000 1.137 196 Y CA 0.635 58.625 58.100 -0.184 0.000 1.285 196 Y CB -0.181 38.022 38.460 -0.427 0.000 0.991 196 Y HN 0.089 nan 8.280 nan 0.000 0.556 197 F N -0.543 119.591 119.950 0.307 0.000 2.682 197 F HA 0.246 4.767 4.527 -0.010 0.000 0.308 197 F C 0.711 176.699 175.800 0.314 0.000 1.093 197 F CA -0.859 57.319 58.000 0.296 0.000 1.244 197 F CB 0.027 39.125 39.000 0.164 0.000 1.052 197 F HN -0.336 nan 8.300 nan 0.000 0.573 198 K N 1.548 122.137 120.400 0.316 0.000 2.379 198 K HA 0.296 4.610 4.320 -0.010 0.000 0.284 198 K C 0.789 177.372 176.600 -0.028 0.000 1.044 198 K CA -0.164 56.197 56.287 0.123 0.000 0.974 198 K CB 0.662 33.181 32.500 0.031 0.000 0.962 198 K HN 0.222 nan 8.250 nan 0.000 0.474 199 G N 3.356 111.984 108.800 -0.286 0.000 2.606 199 G HA2 0.082 4.036 3.960 -0.010 0.000 0.252 199 G HA3 0.082 4.036 3.960 -0.010 0.000 0.252 199 G C -1.708 172.745 174.900 -0.746 0.000 1.206 199 G CA -1.298 43.219 45.100 -0.970 0.000 0.861 199 G HN 0.348 nan 8.290 nan 0.000 0.561 200 P HA -0.143 nan 4.420 nan 0.000 0.217 200 P C 1.876 179.072 177.300 -0.172 0.000 1.148 200 P CA 1.458 64.287 63.100 -0.451 0.000 0.828 200 P CB 0.176 31.596 31.700 -0.467 0.000 0.783 201 E N 0.516 120.606 120.200 -0.183 0.000 2.130 201 E HA -0.185 4.159 4.350 -0.010 0.000 0.196 201 E C 1.884 178.426 176.600 -0.097 0.000 0.998 201 E CA 1.336 57.687 56.400 -0.081 0.000 0.806 201 E CB -1.460 28.140 29.700 -0.167 0.000 0.738 201 E HN 0.309 nan 8.360 nan 0.000 0.459 202 L N 0.158 121.272 121.223 -0.182 0.000 2.291 202 L HA 0.007 4.341 4.340 -0.010 0.000 0.214 202 L C 2.596 179.433 176.870 -0.055 0.000 1.120 202 L CA 0.514 55.278 54.840 -0.127 0.000 0.799 202 L CB -0.316 41.635 42.059 -0.180 0.000 0.925 202 L HN 0.054 nan 8.230 nan 0.000 0.446 203 L N -0.424 120.762 121.223 -0.062 0.000 2.446 203 L HA 0.001 4.335 4.340 -0.010 0.000 0.219 203 L C 1.783 178.659 176.870 0.010 0.000 1.116 203 L CA 0.215 55.047 54.840 -0.014 0.000 0.844 203 L CB 0.131 42.169 42.059 -0.035 0.000 0.970 203 L HN 0.201 nan 8.230 nan 0.000 0.457 204 V N -5.801 114.115 119.914 0.004 0.000 3.380 204 V HA 0.255 4.369 4.120 -0.010 0.000 0.307 204 V C 0.037 176.129 176.094 -0.004 0.000 1.434 204 V CA -0.379 61.922 62.300 0.002 0.000 1.075 204 V CB 0.068 31.897 31.823 0.010 0.000 0.954 204 V HN 0.318 nan 8.190 nan 0.000 0.444 205 D N 0.540 120.946 120.400 0.010 0.000 2.746 205 D HA -0.190 4.444 4.640 -0.010 0.000 0.236 205 D C -0.048 176.261 176.300 0.016 0.000 1.129 205 D CA 1.012 55.025 54.000 0.022 0.000 0.691 205 D CB -1.025 39.788 40.800 0.022 0.000 1.077 205 D HN 0.594 nan 8.370 nan 0.000 0.432 206 L N 1.071 122.298 121.223 0.006 0.000 2.312 206 L HA 0.080 4.414 4.340 -0.010 0.000 0.287 206 L C 1.672 178.589 176.870 0.078 0.000 1.091 206 L CA -0.068 54.762 54.840 -0.016 0.000 0.846 206 L CB 0.428 42.419 42.059 -0.113 0.000 1.219 206 L HN -0.012 nan 8.230 nan 0.000 0.439 207 Q N 1.119 120.956 119.800 0.062 0.000 2.269 207 Q HA -0.050 4.285 4.340 -0.010 0.000 0.201 207 Q C -0.065 175.914 176.000 -0.035 0.000 0.946 207 Q CA 0.717 56.568 55.803 0.081 0.000 0.877 207 Q CB 0.301 29.047 28.738 0.014 0.000 0.963 207 Q HN 0.759 nan 8.270 nan 0.000 0.472 208 D N 0.429 120.812 120.400 -0.029 0.000 3.057 208 D HA 0.006 4.640 4.640 -0.010 0.000 0.246 208 D C -0.072 176.220 176.300 -0.012 0.000 1.238 208 D CA -0.374 53.607 54.000 -0.031 0.000 0.949 208 D CB -0.847 39.959 40.800 0.010 0.000 1.086 208 D HN 0.169 nan 8.370 nan 0.000 0.487 209 Y N -0.127 120.172 120.300 -0.002 0.000 2.356 209 Y HA 0.557 5.101 4.550 -0.010 0.000 0.341 209 Y C 0.212 176.054 175.900 -0.096 0.000 1.343 209 Y CA -1.089 56.884 58.100 -0.210 0.000 1.570 209 Y CB 0.362 38.664 38.460 -0.265 0.000 1.558 209 Y HN 0.084 nan 8.280 nan 0.000 0.557 210 D N -3.229 117.229 120.400 0.097 0.000 2.895 210 D HA 0.169 4.803 4.640 -0.010 0.000 0.320 210 D C 0.166 176.324 176.300 -0.236 0.000 1.249 210 D CA -0.771 53.085 54.000 -0.241 0.000 0.997 210 D CB -0.092 40.412 40.800 -0.494 0.000 1.430 210 D HN 0.380 nan 8.370 nan 0.000 0.558 211 Y N 0.257 120.369 120.300 -0.313 0.000 2.228 211 Y HA -0.182 4.362 4.550 -0.009 0.000 0.285 211 Y C 2.654 178.362 175.900 -0.319 0.000 1.178 211 Y CA 1.750 59.539 58.100 -0.519 0.000 1.202 211 Y CB -1.154 36.774 38.460 -0.886 0.000 0.974 211 Y HN 0.442 nan 8.280 nan 0.000 0.527 212 S N -0.030 115.681 115.700 0.019 0.000 2.440 212 S HA -0.227 4.237 4.470 -0.010 0.000 0.238 212 S C 1.971 176.641 174.600 0.118 0.000 1.010 212 S CA 1.111 59.374 58.200 0.105 0.000 0.972 212 S CB -0.958 62.345 63.200 0.173 0.000 0.774 212 S HN 0.425 nan 8.310 nan 0.000 0.501 213 L N 2.662 123.913 121.223 0.047 0.000 2.021 213 L HA -0.180 4.154 4.340 -0.010 0.000 0.215 213 L C 1.685 178.621 176.870 0.110 0.000 1.074 213 L CA 2.236 57.078 54.840 0.002 0.000 0.760 213 L CB -0.978 40.971 42.059 -0.184 0.000 0.889 213 L HN 0.119 nan 8.230 nan 0.000 0.433 214 D N -0.962 119.516 120.400 0.131 0.000 2.182 214 D HA -0.178 4.456 4.640 -0.010 0.000 0.201 214 D C 2.160 178.553 176.300 0.154 0.000 0.986 214 D CA 1.326 55.430 54.000 0.173 0.000 0.847 214 D CB -0.111 40.877 40.800 0.313 0.000 0.942 214 D HN 0.351 nan 8.370 nan 0.000 0.467 215 M N -0.867 118.834 119.600 0.169 0.000 2.254 215 M HA -0.081 4.393 4.480 -0.010 0.000 0.265 215 M C 2.101 178.453 176.300 0.087 0.000 1.066 215 M CA 0.553 55.916 55.300 0.106 0.000 1.123 215 M CB -1.096 31.572 32.600 0.113 0.000 1.388 215 M HN 0.293 nan 8.290 nan 0.000 0.425 216 W N 1.485 122.790 121.300 0.007 0.000 2.355 216 W HA -0.176 4.478 4.660 -0.009 0.000 0.309 216 W C 1.972 178.533 176.519 0.070 0.000 1.206 216 W CA 1.871 59.227 57.345 0.018 0.000 1.284 216 W CB -0.380 29.087 29.460 0.012 0.000 1.145 216 W HN 0.211 nan 8.180 nan 0.000 0.502 217 S N 1.351 117.218 115.700 0.280 0.000 2.356 217 S HA -0.241 4.223 4.470 -0.010 0.000 0.223 217 S C 1.742 176.412 174.600 0.117 0.000 1.032 217 S CA 1.540 59.901 58.200 0.269 0.000 1.005 217 S CB -1.006 62.326 63.200 0.220 0.000 0.867 217 S HN 0.265 nan 8.310 nan 0.000 0.449 218 L N 2.291 123.522 121.223 0.012 0.000 1.990 218 L HA -0.108 4.226 4.340 -0.010 0.000 0.213 218 L C 2.323 179.127 176.870 -0.110 0.000 1.072 218 L CA 2.248 57.056 54.840 -0.053 0.000 0.755 218 L CB -1.407 40.612 42.059 -0.067 0.000 0.889 218 L HN 0.323 nan 8.230 nan 0.000 0.432 219 G N -1.305 107.351 108.800 -0.240 0.000 2.469 219 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.219 219 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.219 219 G C 1.593 176.272 174.900 -0.369 0.000 1.150 219 G CA 1.203 46.069 45.100 -0.391 0.000 0.763 219 G HN 0.582 nan 8.290 nan 0.000 0.561 220 C N 0.099 119.228 119.300 -0.285 0.000 2.432 220 C HA 0.003 4.457 4.460 -0.010 0.000 0.277 220 C C 2.792 177.740 174.990 -0.072 0.000 1.249 220 C CA 1.202 60.115 59.018 -0.175 0.000 1.725 220 C CB -0.946 26.810 27.740 0.027 0.000 2.028 220 C HN 0.600 nan 8.230 nan 0.000 0.477 221 M N -0.107 119.578 119.600 0.141 0.000 2.080 221 M HA -0.192 4.282 4.480 -0.010 0.000 0.260 221 M C 2.066 178.349 176.300 -0.029 0.000 1.068 221 M CA 2.145 57.531 55.300 0.143 0.000 1.109 221 M CB -0.434 32.216 32.600 0.084 0.000 1.342 221 M HN 0.382 nan 8.290 nan 0.000 0.405 222 F N 0.966 120.754 119.950 -0.270 0.000 2.113 222 F HA -0.028 4.492 4.527 -0.011 0.000 0.297 222 F C 2.284 177.763 175.800 -0.535 0.000 1.103 222 F CA 1.467 59.253 58.000 -0.357 0.000 1.248 222 F CB -0.966 37.806 39.000 -0.379 0.000 0.999 222 F HN 0.223 nan 8.300 nan 0.000 0.475 223 A N 0.485 122.841 122.820 -0.774 0.000 1.892 223 A HA -0.132 4.182 4.320 -0.010 0.000 0.218 223 A C 2.547 179.639 177.584 -0.820 0.000 1.188 223 A CA 1.972 53.305 52.037 -1.172 0.000 0.631 223 A CB -1.868 16.100 19.000 -1.720 0.000 0.822 223 A HN 0.520 nan 8.150 nan 0.000 0.447 224 G N -0.814 107.718 108.800 -0.447 0.000 2.469 224 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.220 224 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.220 224 G C 1.632 176.459 174.900 -0.122 0.000 1.136 224 G CA 1.385 46.418 45.100 -0.112 0.000 0.759 224 G HN 0.515 nan 8.290 nan 0.000 0.562 225 M N 0.239 119.680 119.600 -0.265 0.000 2.160 225 M HA 0.122 4.596 4.480 -0.010 0.000 0.264 225 M C 2.636 178.699 176.300 -0.395 0.000 1.073 225 M CA 1.275 56.407 55.300 -0.279 0.000 1.142 225 M CB -0.357 32.019 32.600 -0.373 0.000 1.358 225 M HN 0.418 nan 8.290 nan 0.000 0.422 226 I N -2.693 117.441 120.570 -0.728 0.000 2.439 226 I HA -0.115 4.049 4.170 -0.010 0.000 0.251 226 I C 1.333 177.085 176.117 -0.608 0.000 1.139 226 I CA 1.395 62.204 61.300 -0.819 0.000 1.438 226 I CB -0.323 36.911 38.000 -1.276 0.000 1.085 226 I HN 0.036 nan 8.210 nan 0.000 0.427 227 F N 1.431 121.195 119.950 -0.310 0.000 2.727 227 F HA 0.382 4.903 4.527 -0.009 0.000 0.302 227 F C 0.940 176.726 175.800 -0.023 0.000 1.097 227 F CA -0.629 57.302 58.000 -0.114 0.000 1.330 227 F CB -0.424 38.556 39.000 -0.033 0.000 1.084 227 F HN -0.002 nan 8.300 nan 0.000 0.578 228 R N 0.865 121.416 120.500 0.085 0.000 3.416 228 R HA -0.229 4.105 4.340 -0.010 0.000 0.263 228 R C 0.045 176.417 176.300 0.120 0.000 1.053 228 R CA 0.522 56.675 56.100 0.088 0.000 0.705 228 R CB -1.505 28.846 30.300 0.085 0.000 1.124 228 R HN 0.225 nan 8.270 nan 0.000 0.444 229 K N 1.482 121.978 120.400 0.159 0.000 2.575 229 K HA 0.242 4.556 4.320 -0.010 0.000 0.236 229 K C -1.073 175.583 176.600 0.093 0.000 0.976 229 K CA -0.319 56.055 56.287 0.144 0.000 0.985 229 K CB 0.899 33.537 32.500 0.230 0.000 1.198 229 K HN 0.135 nan 8.250 nan 0.000 0.464 230 E N 3.708 123.904 120.200 -0.006 0.000 2.224 230 E HA 0.335 4.679 4.350 -0.010 0.000 0.265 230 E C -2.389 174.049 176.600 -0.269 0.000 0.878 230 E CA -2.006 54.367 56.400 -0.046 0.000 0.759 230 E CB 1.919 31.678 29.700 0.098 0.000 1.164 230 E HN 0.410 nan 8.360 nan 0.000 0.414 231 P HA 0.097 nan 4.420 nan 0.000 0.277 231 P C -0.109 177.032 177.300 -0.265 0.000 1.240 231 P CA -0.409 62.470 63.100 -0.368 0.000 0.798 231 P CB 0.625 31.883 31.700 -0.736 0.000 0.979 232 F N 0.784 120.520 119.950 -0.356 0.000 2.113 232 F HA 0.074 4.595 4.527 -0.009 0.000 0.297 232 F C 0.533 176.078 175.800 -0.425 0.000 1.103 232 F CA 1.076 58.807 58.000 -0.448 0.000 1.248 232 F CB -0.059 38.541 39.000 -0.666 0.000 0.999 232 F HN 0.075 nan 8.300 nan 0.000 0.475 233 F N 0.283 120.203 119.950 -0.051 0.000 2.308 233 F HA 0.203 4.725 4.527 -0.010 0.000 0.370 233 F C -0.641 175.199 175.800 0.067 0.000 1.100 233 F CA -1.113 56.879 58.000 -0.013 0.000 1.108 233 F CB -0.005 39.075 39.000 0.132 0.000 1.293 233 F HN -0.159 nan 8.300 nan 0.000 0.478 234 Y N 3.191 123.503 120.300 0.019 0.000 2.888 234 Y HA 0.565 5.110 4.550 -0.010 0.000 0.341 234 Y C 0.447 176.434 175.900 0.145 0.000 1.241 234 Y CA -1.620 56.415 58.100 -0.110 0.000 1.440 234 Y CB 0.211 38.557 38.460 -0.189 0.000 1.517 234 Y HN 0.542 nan 8.280 nan 0.000 0.518 235 G N 1.489 110.512 108.800 0.373 0.000 2.476 235 G HA2 0.110 4.064 3.960 -0.010 0.000 0.269 235 G HA3 0.110 4.064 3.960 -0.010 0.000 0.269 235 G C 0.005 175.053 174.900 0.247 0.000 1.195 235 G CA -0.254 45.014 45.100 0.281 0.000 0.843 235 G HN 0.698 nan 8.290 nan 0.000 0.545 236 H N -0.498 118.581 119.070 0.016 0.000 2.544 236 H HA 0.187 4.737 4.556 -0.010 0.000 0.269 236 H C 0.218 175.563 175.328 0.028 0.000 0.970 236 H CA 0.874 56.919 56.048 -0.005 0.000 1.219 236 H CB 0.519 30.245 29.762 -0.061 0.000 1.421 236 H HN 0.747 nan 8.280 nan 0.000 0.555 237 D N -3.084 117.397 120.400 0.136 0.000 2.838 237 D HA 0.084 4.718 4.640 -0.010 0.000 0.334 237 D C 0.468 176.812 176.300 0.074 0.000 1.315 237 D CA -0.734 53.303 54.000 0.063 0.000 0.917 237 D CB 0.166 40.979 40.800 0.023 0.000 1.435 237 D HN -0.286 nan 8.370 nan 0.000 0.517 238 N N -0.870 117.852 118.700 0.036 0.000 2.188 238 N HA -0.104 4.630 4.740 -0.010 0.000 0.184 238 N C 1.382 176.995 175.510 0.171 0.000 1.018 238 N CA 1.108 54.200 53.050 0.071 0.000 0.858 238 N CB -0.517 37.992 38.487 0.037 0.000 0.989 238 N HN 0.472 nan 8.380 nan 0.000 0.426 239 H N -0.297 118.788 119.070 0.026 0.000 2.299 239 H HA -0.096 4.454 4.556 -0.010 0.000 0.302 239 H C 1.316 176.664 175.328 0.034 0.000 1.078 239 H CA 1.026 57.089 56.048 0.024 0.000 1.323 239 H CB 0.101 29.875 29.762 0.020 0.000 1.381 239 H HN 0.177 nan 8.280 nan 0.000 0.498 240 D N 0.408 120.916 120.400 0.180 0.000 2.182 240 D HA -0.171 4.463 4.640 -0.010 0.000 0.201 240 D C 2.269 178.642 176.300 0.120 0.000 0.986 240 D CA 0.913 54.987 54.000 0.124 0.000 0.847 240 D CB 0.018 40.890 40.800 0.120 0.000 0.942 240 D HN 0.166 nan 8.370 nan 0.000 0.467 241 Q N -0.228 119.652 119.800 0.134 0.000 2.061 241 Q HA -0.123 4.211 4.340 -0.010 0.000 0.204 241 Q C 2.020 178.060 176.000 0.067 0.000 0.984 241 Q CA 1.210 57.092 55.803 0.132 0.000 0.846 241 Q CB -0.675 28.139 28.738 0.126 0.000 0.902 241 Q HN 0.400 nan 8.270 nan 0.000 0.421 242 L N -0.648 120.604 121.223 0.050 0.000 2.083 242 L HA -0.107 4.227 4.340 -0.010 0.000 0.209 242 L C 2.068 178.950 176.870 0.019 0.000 1.083 242 L CA 1.405 56.254 54.840 0.015 0.000 0.752 242 L CB -0.615 41.449 42.059 0.008 0.000 0.899 242 L HN 0.165 nan 8.230 nan 0.000 0.433 243 V N -0.267 119.666 119.914 0.031 0.000 2.287 243 V HA -0.289 3.825 4.120 -0.010 0.000 0.248 243 V C 2.690 178.776 176.094 -0.013 0.000 1.053 243 V CA 1.795 64.106 62.300 0.018 0.000 1.027 243 V CB -0.866 30.976 31.823 0.033 0.000 0.646 243 V HN 0.391 nan 8.190 nan 0.000 0.447 244 K N -0.026 120.390 120.400 0.028 0.000 2.103 244 K HA -0.080 4.234 4.320 -0.010 0.000 0.207 244 K C 2.003 178.635 176.600 0.052 0.000 1.048 244 K CA 1.558 57.887 56.287 0.069 0.000 0.930 244 K CB -0.638 31.962 32.500 0.167 0.000 0.716 244 K HN 0.460 nan 8.250 nan 0.000 0.444 245 I N 0.964 121.458 120.570 -0.126 0.000 2.142 245 I HA -0.256 3.908 4.170 -0.010 0.000 0.240 245 I C 2.453 178.557 176.117 -0.023 0.000 1.078 245 I CA 1.261 62.356 61.300 -0.341 0.000 1.343 245 I CB -0.467 37.322 38.000 -0.352 0.000 1.046 245 I HN 0.040 nan 8.210 nan 0.000 0.405 246 A N 0.699 123.552 122.820 0.055 0.000 1.978 246 A HA -0.241 4.073 4.320 -0.010 0.000 0.220 246 A C 2.251 179.838 177.584 0.005 0.000 1.170 246 A CA 1.698 53.810 52.037 0.126 0.000 0.636 246 A CB -0.529 18.539 19.000 0.114 0.000 0.810 246 A HN 0.359 nan 8.150 nan 0.000 0.448 247 K N -0.744 119.559 120.400 -0.162 0.000 2.362 247 K HA 0.008 4.322 4.320 -0.010 0.000 0.200 247 K C 1.517 178.089 176.600 -0.048 0.000 1.046 247 K CA 1.138 57.254 56.287 -0.285 0.000 0.952 247 K CB -0.051 32.255 32.500 -0.322 0.000 0.753 247 K HN 0.402 nan 8.250 nan 0.000 0.466 248 V N 0.467 120.419 119.914 0.063 0.000 2.599 248 V HA -0.056 4.058 4.120 -0.010 0.000 0.237 248 V C 1.871 177.966 176.094 0.002 0.000 1.081 248 V CA 0.705 63.073 62.300 0.114 0.000 1.107 248 V CB -0.135 31.892 31.823 0.340 0.000 0.808 248 V HN 0.180 nan 8.190 nan 0.000 0.486 249 L N 0.445 121.688 121.223 0.034 0.000 2.291 249 L HA 0.316 4.651 4.340 -0.010 0.000 0.214 249 L C 1.113 178.048 176.870 0.108 0.000 1.120 249 L CA 1.034 55.867 54.840 -0.011 0.000 0.799 249 L CB -0.661 41.298 42.059 -0.166 0.000 0.925 249 L HN 0.620 nan 8.230 nan 0.000 0.446 250 G N -0.358 108.541 108.800 0.166 0.000 2.692 250 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.686 250 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.686 250 G C 0.505 175.555 174.900 0.251 0.000 1.243 250 G CA -0.174 45.039 45.100 0.188 0.000 0.782 250 G HN 0.165 nan 8.290 nan 0.000 0.625 251 T N -1.881 112.780 114.554 0.179 0.000 3.023 251 T HA 0.065 4.409 4.350 -0.010 0.000 0.266 251 T C 1.554 176.281 174.700 0.045 0.000 1.093 251 T CA 1.840 64.000 62.100 0.099 0.000 1.129 251 T CB -0.034 68.887 68.868 0.088 0.000 0.899 251 T HN 0.459 nan 8.240 nan 0.000 0.491 252 D N 2.277 122.722 120.400 0.075 0.000 2.092 252 D HA -0.021 4.613 4.640 -0.010 0.000 0.193 252 D C 2.412 178.752 176.300 0.067 0.000 0.994 252 D CA 1.684 55.720 54.000 0.060 0.000 0.828 252 D CB -0.971 39.869 40.800 0.066 0.000 0.963 252 D HN 0.547 nan 8.370 nan 0.000 0.450 253 G N 0.243 109.129 108.800 0.144 0.000 2.443 253 G HA2 -0.180 3.774 3.960 -0.010 0.000 0.219 253 G HA3 -0.180 3.774 3.960 -0.010 0.000 0.219 253 G C 1.548 176.418 174.900 -0.050 0.000 1.131 253 G CA 0.519 45.739 45.100 0.200 0.000 0.775 253 G HN 0.221 nan 8.290 nan 0.000 0.547 254 L N 1.253 122.222 121.223 -0.425 0.000 2.027 254 L HA 0.037 4.371 4.340 -0.010 0.000 0.206 254 L C 2.214 178.960 176.870 -0.206 0.000 1.074 254 L CA 1.789 56.163 54.840 -0.776 0.000 0.745 254 L CB -0.616 41.051 42.059 -0.653 0.000 0.898 254 L HN 0.061 nan 8.230 nan 0.000 0.433 255 N N -0.595 118.041 118.700 -0.107 0.000 2.244 255 N HA -0.127 4.607 4.740 -0.010 0.000 0.183 255 N C 1.867 177.369 175.510 -0.013 0.000 1.016 255 N CA 1.565 54.587 53.050 -0.047 0.000 0.866 255 N CB -0.407 38.061 38.487 -0.032 0.000 0.980 255 N HN 0.299 nan 8.380 nan 0.000 0.430 256 V N 0.833 120.759 119.914 0.020 0.000 2.307 256 V HA -0.224 3.890 4.120 -0.010 0.000 0.245 256 V C 2.083 178.228 176.094 0.085 0.000 1.045 256 V CA 1.266 63.593 62.300 0.046 0.000 1.024 256 V CB -0.756 31.108 31.823 0.069 0.000 0.651 256 V HN 0.224 nan 8.190 nan 0.000 0.449 257 Y N 0.956 121.251 120.300 -0.008 0.000 2.081 257 Y HA -0.280 4.264 4.550 -0.010 0.000 0.280 257 Y C 2.185 178.145 175.900 0.099 0.000 1.163 257 Y CA 1.854 59.995 58.100 0.068 0.000 1.135 257 Y CB -0.532 37.949 38.460 0.035 0.000 0.970 257 Y HN 0.158 nan 8.280 nan 0.000 0.498 258 L N 0.084 121.219 121.223 -0.147 0.000 2.046 258 L HA -0.241 4.093 4.340 -0.010 0.000 0.208 258 L C 2.385 179.178 176.870 -0.128 0.000 1.077 258 L CA 1.878 56.584 54.840 -0.223 0.000 0.747 258 L CB -0.825 41.156 42.059 -0.131 0.000 0.896 258 L HN 0.325 nan 8.230 nan 0.000 0.432 259 N N 0.355 119.006 118.700 -0.081 0.000 2.043 259 N HA -0.278 4.457 4.740 -0.010 0.000 0.193 259 N C 1.905 177.355 175.510 -0.100 0.000 1.037 259 N CA 1.538 54.546 53.050 -0.069 0.000 0.851 259 N CB -0.001 38.458 38.487 -0.046 0.000 1.027 259 N HN 0.140 nan 8.380 nan 0.000 0.422 260 K N -0.682 119.636 120.400 -0.137 0.000 2.034 260 K HA -0.220 4.094 4.320 -0.010 0.000 0.214 260 K C 1.035 177.411 176.600 -0.375 0.000 1.051 260 K CA 1.712 57.830 56.287 -0.281 0.000 0.931 260 K CB -0.240 32.026 32.500 -0.389 0.000 0.715 260 K HN 0.356 nan 8.250 nan 0.000 0.446 261 Y N 0.379 120.595 120.300 -0.139 0.000 2.490 261 Y HA 0.228 4.772 4.550 -0.010 0.000 0.281 261 Y C -0.029 175.806 175.900 -0.108 0.000 1.174 261 Y CA 0.179 58.203 58.100 -0.128 0.000 1.295 261 Y CB 0.346 38.685 38.460 -0.202 0.000 1.062 261 Y HN 0.049 nan 8.280 nan 0.000 0.522 262 R N 0.447 120.937 120.500 -0.017 0.000 3.332 262 R HA -0.186 4.149 4.340 -0.010 0.000 0.263 262 R C -1.034 175.252 176.300 -0.023 0.000 1.053 262 R CA 0.534 56.620 56.100 -0.023 0.000 0.705 262 R CB -2.495 27.797 30.300 -0.013 0.000 1.166 262 R HN 0.318 nan 8.270 nan 0.000 0.427 263 I N 0.837 121.378 120.570 -0.049 0.000 2.378 263 I HA 0.215 4.379 4.170 -0.010 0.000 0.291 263 I C 0.419 176.499 176.117 -0.061 0.000 0.992 263 I CA -0.470 60.794 61.300 -0.059 0.000 1.154 263 I CB 1.777 39.718 38.000 -0.099 0.000 1.315 263 I HN 0.027 nan 8.210 nan 0.000 0.448 264 E N 6.681 126.854 120.200 -0.045 0.000 2.133 264 E HA 0.439 4.783 4.350 -0.010 0.000 0.274 264 E C -0.904 175.670 176.600 -0.043 0.000 0.930 264 E CA -0.726 55.648 56.400 -0.043 0.000 0.770 264 E CB 2.040 31.721 29.700 -0.033 0.000 1.104 264 E HN 0.445 nan 8.360 nan 0.000 0.403 265 L N 2.396 123.587 121.223 -0.053 0.000 2.485 265 L HA 0.039 4.373 4.340 -0.010 0.000 0.275 265 L C 0.550 177.388 176.870 -0.053 0.000 1.207 265 L CA -0.165 54.638 54.840 -0.062 0.000 0.855 265 L CB 0.076 42.088 42.059 -0.079 0.000 1.114 265 L HN 0.517 nan 8.230 nan 0.000 0.485 266 D N 3.756 124.125 120.400 -0.053 0.000 2.533 266 D HA -0.022 4.612 4.640 -0.010 0.000 0.236 266 D C -1.423 174.847 176.300 -0.049 0.000 1.137 266 D CA -0.799 53.180 54.000 -0.034 0.000 0.867 266 D CB 1.023 41.817 40.800 -0.010 0.000 1.170 266 D HN 0.237 nan 8.370 nan 0.000 0.474 267 P HA -0.207 nan 4.420 nan 0.000 0.217 267 P C 0.993 178.275 177.300 -0.029 0.000 1.151 267 P CA 1.465 64.549 63.100 -0.026 0.000 0.849 267 P CB 0.168 31.860 31.700 -0.013 0.000 0.787 268 Q N -1.412 118.377 119.800 -0.018 0.000 2.119 268 Q HA -0.127 4.207 4.340 -0.010 0.000 0.201 268 Q C 2.070 178.037 176.000 -0.055 0.000 0.972 268 Q CA 0.861 56.659 55.803 -0.008 0.000 0.847 268 Q CB -0.702 28.061 28.738 0.041 0.000 0.903 268 Q HN 0.172 nan 8.270 nan 0.000 0.433 269 L N 1.132 122.258 121.223 -0.161 0.000 2.093 269 L HA -0.163 4.171 4.340 -0.010 0.000 0.208 269 L C 2.074 178.857 176.870 -0.145 0.000 1.085 269 L CA 1.818 56.481 54.840 -0.296 0.000 0.755 269 L CB -0.404 41.328 42.059 -0.546 0.000 0.904 269 L HN 0.171 nan 8.230 nan 0.000 0.435 270 E N -0.524 119.615 120.200 -0.100 0.000 2.038 270 E HA -0.269 4.075 4.350 -0.010 0.000 0.195 270 E C 2.134 178.710 176.600 -0.039 0.000 1.000 270 E CA 1.409 57.773 56.400 -0.061 0.000 0.803 270 E CB -0.229 29.441 29.700 -0.050 0.000 0.750 270 E HN 0.619 nan 8.360 nan 0.000 0.448 271 A N 0.722 123.522 122.820 -0.033 0.000 1.933 271 A HA -0.169 4.145 4.320 -0.010 0.000 0.218 271 A C 2.191 179.773 177.584 -0.005 0.000 1.175 271 A CA 1.193 53.219 52.037 -0.018 0.000 0.628 271 A CB -0.636 18.357 19.000 -0.012 0.000 0.814 271 A HN 0.305 nan 8.150 nan 0.000 0.444 272 L N -0.727 120.493 121.223 -0.005 0.000 2.056 272 L HA -0.143 4.191 4.340 -0.010 0.000 0.207 272 L C 2.518 179.416 176.870 0.048 0.000 1.078 272 L CA 0.937 55.789 54.840 0.020 0.000 0.749 272 L CB -0.482 41.589 42.059 0.020 0.000 0.901 272 L HN 0.248 nan 8.230 nan 0.000 0.433 273 V N -0.295 119.638 119.914 0.032 0.000 2.343 273 V HA -0.114 4.000 4.120 -0.010 0.000 0.247 273 V C 1.701 177.884 176.094 0.148 0.000 1.051 273 V CA 1.346 63.695 62.300 0.082 0.000 1.036 273 V CB -1.233 30.609 31.823 0.032 0.000 0.654 273 V HN 0.710 nan 8.190 nan 0.000 0.451 274 G N 0.332 109.156 108.800 0.040 0.000 2.566 274 G HA2 -0.314 3.640 3.960 -0.010 0.000 0.280 274 G HA3 -0.314 3.640 3.960 -0.010 0.000 0.280 274 G C -0.072 174.759 174.900 -0.115 0.000 1.225 274 G CA 0.412 45.479 45.100 -0.055 0.000 0.966 274 G HN 0.544 nan 8.290 nan 0.000 0.560 275 R N 0.298 120.599 120.500 -0.332 0.000 2.532 275 R HA 0.627 4.961 4.340 -0.010 0.000 0.297 275 R C -0.864 175.098 176.300 -0.564 0.000 0.984 275 R CA -0.758 55.174 56.100 -0.279 0.000 0.884 275 R CB 1.821 32.021 30.300 -0.166 0.000 1.182 275 R HN 0.698 nan 8.270 nan 0.000 0.442 276 H N 0.129 119.207 119.070 0.013 0.000 2.894 276 H HA 0.255 4.805 4.556 -0.010 0.000 0.367 276 H C -0.655 174.684 175.328 0.019 0.000 1.144 276 H CA -0.811 55.246 56.048 0.015 0.000 1.180 276 H CB 2.291 32.067 29.762 0.024 0.000 1.758 276 H HN 0.447 nan 8.280 nan 0.000 0.541 277 S N 1.299 117.075 115.700 0.126 0.000 2.576 277 S HA 0.091 4.555 4.470 -0.010 0.000 0.276 277 S C 0.717 175.354 174.600 0.062 0.000 1.339 277 S CA -0.524 57.718 58.200 0.070 0.000 1.039 277 S CB 0.880 64.100 63.200 0.034 0.000 0.902 277 S HN 0.437 nan 8.310 nan 0.000 0.516 278 R N 1.928 122.448 120.500 0.033 0.000 2.522 278 R HA 0.044 4.378 4.340 -0.010 0.000 0.284 278 R C -0.039 176.223 176.300 -0.063 0.000 1.032 278 R CA 0.108 56.199 56.100 -0.015 0.000 1.049 278 R CB 0.287 30.572 30.300 -0.024 0.000 0.956 278 R HN 0.513 nan 8.270 nan 0.000 0.422 279 K N 7.152 127.491 120.400 -0.102 0.000 2.262 279 K HA 0.294 4.608 4.320 -0.010 0.000 0.282 279 K C -2.134 174.342 176.600 -0.207 0.000 1.066 279 K CA -1.997 54.212 56.287 -0.129 0.000 0.901 279 K CB 1.029 33.469 32.500 -0.100 0.000 1.089 279 K HN 0.408 nan 8.250 nan 0.000 0.476 280 P HA -0.079 nan 4.420 nan 0.000 0.268 280 P C -0.089 177.196 177.300 -0.025 0.000 1.205 280 P CA -0.020 63.000 63.100 -0.133 0.000 0.771 280 P CB 0.423 32.098 31.700 -0.041 0.000 0.858 281 W N 1.741 123.163 121.300 0.203 0.000 2.342 281 W HA -0.171 4.483 4.660 -0.009 0.000 0.297 281 W C 2.328 178.973 176.519 0.210 0.000 1.213 281 W CA 0.173 57.693 57.345 0.292 0.000 1.251 281 W CB -1.100 28.512 29.460 0.254 0.000 1.136 281 W HN 0.258 nan 8.180 nan 0.000 0.526 282 L N 0.539 121.960 121.223 0.330 0.000 2.129 282 L HA -0.264 4.071 4.340 -0.010 0.000 0.212 282 L C 2.214 179.112 176.870 0.047 0.000 1.087 282 L CA 1.410 56.362 54.840 0.187 0.000 0.757 282 L CB -0.979 41.159 42.059 0.131 0.000 0.896 282 L HN -0.016 nan 8.230 nan 0.000 0.434 283 K N -0.389 119.971 120.400 -0.067 0.000 2.360 283 K HA -0.133 4.181 4.320 -0.010 0.000 0.201 283 K C 1.728 178.046 176.600 -0.470 0.000 1.046 283 K CA 1.179 57.300 56.287 -0.277 0.000 0.940 283 K CB -0.107 32.146 32.500 -0.412 0.000 0.748 283 K HN 0.216 nan 8.250 nan 0.000 0.465 284 F N 0.145 119.905 119.950 -0.316 0.000 2.664 284 F HA 0.101 4.621 4.527 -0.010 0.000 0.296 284 F C 1.253 176.839 175.800 -0.358 0.000 1.125 284 F CA 0.074 57.739 58.000 -0.558 0.000 1.444 284 F CB 0.059 38.231 39.000 -1.381 0.000 1.114 284 F HN -0.039 nan 8.300 nan 0.000 0.576 285 M N 1.926 121.522 119.600 -0.006 0.000 2.228 285 M HA 0.129 4.603 4.480 -0.010 0.000 0.351 285 M C -0.536 175.810 176.300 0.078 0.000 1.233 285 M CA 0.264 55.653 55.300 0.149 0.000 1.129 285 M CB 0.434 33.143 32.600 0.182 0.000 1.604 285 M HN 0.289 nan 8.290 nan 0.000 0.457 286 N N 2.559 121.323 118.700 0.106 0.000 3.243 286 N HA 0.504 5.238 4.740 -0.010 0.000 0.280 286 N C -0.213 175.351 175.510 0.089 0.000 1.545 286 N CA -0.306 52.787 53.050 0.072 0.000 0.854 286 N CB 0.522 39.040 38.487 0.051 0.000 1.612 286 N HN 0.445 nan 8.380 nan 0.000 0.577 287 A N -0.552 122.309 122.820 0.068 0.000 1.972 287 A HA -0.175 4.139 4.320 -0.010 0.000 0.219 287 A C 1.584 179.225 177.584 0.095 0.000 1.169 287 A CA 2.234 54.312 52.037 0.069 0.000 0.635 287 A CB -1.216 17.809 19.000 0.042 0.000 0.810 287 A HN 0.839 nan 8.150 nan 0.000 0.446 288 D N 0.370 120.829 120.400 0.098 0.000 2.144 288 D HA -0.157 4.477 4.640 -0.010 0.000 0.200 288 D C 1.341 177.765 176.300 0.207 0.000 0.978 288 D CA 1.619 55.691 54.000 0.120 0.000 0.833 288 D CB -0.154 40.702 40.800 0.093 0.000 0.961 288 D HN 0.607 nan 8.370 nan 0.000 0.470 289 N N -0.455 118.358 118.700 0.188 0.000 2.184 289 N HA -0.070 4.664 4.740 -0.010 0.000 0.206 289 N C 1.351 176.924 175.510 0.105 0.000 1.151 289 N CA 0.299 53.432 53.050 0.139 0.000 0.878 289 N CB -0.697 37.871 38.487 0.136 0.000 1.014 289 N HN 0.351 nan 8.380 nan 0.000 0.512 290 Q N 0.952 120.864 119.800 0.187 0.000 2.217 290 Q HA -0.326 4.008 4.340 -0.010 0.000 0.209 290 Q C 1.201 177.278 176.000 0.128 0.000 0.988 290 Q CA 2.101 57.991 55.803 0.145 0.000 0.878 290 Q CB -1.163 27.652 28.738 0.129 0.000 0.909 290 Q HN 0.855 nan 8.270 nan 0.000 0.424 291 H N -0.591 118.500 119.070 0.034 0.000 2.546 291 H HA 0.153 4.703 4.556 -0.010 0.000 0.277 291 H C 1.489 176.828 175.328 0.018 0.000 1.004 291 H CA 0.722 56.786 56.048 0.026 0.000 1.231 291 H CB 0.002 29.779 29.762 0.025 0.000 1.382 291 H HN 0.222 nan 8.280 nan 0.000 0.580 292 L N 0.675 121.648 121.223 -0.417 0.000 2.616 292 L HA 0.249 4.583 4.340 -0.010 0.000 0.229 292 L C -0.225 176.521 176.870 -0.207 0.000 1.110 292 L CA -0.322 54.315 54.840 -0.338 0.000 0.884 292 L CB 0.835 42.618 42.059 -0.460 0.000 1.115 292 L HN 0.096 nan 8.230 nan 0.000 0.481 293 V N 0.368 120.207 119.914 -0.125 0.000 2.398 293 V HA 0.522 4.636 4.120 -0.010 0.000 0.286 293 V C 0.051 176.142 176.094 -0.005 0.000 1.026 293 V CA -0.360 61.886 62.300 -0.090 0.000 0.868 293 V CB 1.500 33.348 31.823 0.043 0.000 0.982 293 V HN 0.344 nan 8.190 nan 0.000 0.443 294 S N 4.172 119.869 115.700 -0.005 0.000 2.607 294 S HA 0.611 5.075 4.470 -0.010 0.000 0.273 294 S C -2.515 172.112 174.600 0.044 0.000 1.148 294 S CA -1.393 56.832 58.200 0.043 0.000 0.833 294 S CB 2.222 65.465 63.200 0.071 0.000 1.130 294 S HN 0.337 nan 8.310 nan 0.000 0.470 295 P HA -0.138 nan 4.420 nan 0.000 0.216 295 P C 1.399 178.747 177.300 0.080 0.000 1.150 295 P CA 1.407 64.551 63.100 0.073 0.000 0.837 295 P CB 0.002 31.745 31.700 0.072 0.000 0.786 296 E N 0.117 120.381 120.200 0.106 0.000 2.072 296 E HA -0.138 4.206 4.350 -0.010 0.000 0.191 296 E C 2.034 178.661 176.600 0.046 0.000 0.985 296 E CA 1.495 58.008 56.400 0.188 0.000 0.801 296 E CB -1.400 28.443 29.700 0.238 0.000 0.750 296 E HN 0.149 nan 8.360 nan 0.000 0.452 297 A N 2.031 124.801 122.820 -0.083 0.000 1.883 297 A HA -0.154 4.161 4.320 -0.010 0.000 0.217 297 A C 2.445 179.847 177.584 -0.304 0.000 1.186 297 A CA 1.637 53.407 52.037 -0.446 0.000 0.624 297 A CB -0.844 17.925 19.000 -0.386 0.000 0.822 297 A HN 0.222 nan 8.150 nan 0.000 0.444 298 I N -0.521 119.926 120.570 -0.204 0.000 2.179 298 I HA -0.277 3.888 4.170 -0.010 0.000 0.242 298 I C 2.322 178.316 176.117 -0.206 0.000 1.088 298 I CA 1.988 63.163 61.300 -0.208 0.000 1.357 298 I CB -0.449 37.566 38.000 0.025 0.000 1.051 298 I HN 0.420 nan 8.210 nan 0.000 0.409 299 D N 0.494 120.869 120.400 -0.041 0.000 2.104 299 D HA -0.281 4.354 4.640 -0.010 0.000 0.194 299 D C 2.043 178.306 176.300 -0.061 0.000 0.994 299 D CA 1.368 55.397 54.000 0.048 0.000 0.830 299 D CB -0.104 40.832 40.800 0.227 0.000 0.959 299 D HN 0.246 nan 8.370 nan 0.000 0.452 300 F N 0.644 120.296 119.950 -0.497 0.000 2.075 300 F HA -0.118 4.404 4.527 -0.009 0.000 0.297 300 F C 1.942 177.414 175.800 -0.547 0.000 1.113 300 F CA 1.070 58.573 58.000 -0.828 0.000 1.218 300 F CB -0.920 37.333 39.000 -1.246 0.000 0.984 300 F HN 0.098 nan 8.300 nan 0.000 0.472 301 L N 0.918 121.736 121.223 -0.675 0.000 2.042 301 L HA -0.215 4.119 4.340 -0.010 0.000 0.210 301 L C 1.989 178.425 176.870 -0.723 0.000 1.076 301 L CA 2.517 56.888 54.840 -0.782 0.000 0.749 301 L CB -1.356 40.190 42.059 -0.854 0.000 0.893 301 L HN 0.294 nan 8.230 nan 0.000 0.432 302 D N -0.801 119.263 120.400 -0.560 0.000 2.178 302 D HA -0.206 4.428 4.640 -0.010 0.000 0.201 302 D C 1.892 178.146 176.300 -0.076 0.000 0.980 302 D CA 1.326 55.230 54.000 -0.160 0.000 0.842 302 D CB 0.039 40.901 40.800 0.102 0.000 0.948 302 D HN 0.383 nan 8.370 nan 0.000 0.472 303 K N -0.693 119.607 120.400 -0.165 0.000 2.426 303 K HA 0.121 4.435 4.320 -0.010 0.000 0.193 303 K C 1.635 178.142 176.600 -0.155 0.000 1.028 303 K CA 0.098 56.333 56.287 -0.087 0.000 1.047 303 K CB 0.469 32.964 32.500 -0.009 0.000 0.821 303 K HN 0.253 nan 8.250 nan 0.000 0.513 304 L N 0.174 121.202 121.223 -0.325 0.000 2.221 304 L HA 0.076 4.411 4.340 -0.010 0.000 0.202 304 L C 0.863 177.627 176.870 -0.177 0.000 1.074 304 L CA 0.358 55.009 54.840 -0.314 0.000 0.795 304 L CB 0.132 41.853 42.059 -0.562 0.000 0.960 304 L HN 0.074 nan 8.230 nan 0.000 0.458 305 L N 2.393 123.478 121.223 -0.229 0.000 2.466 305 L HA 0.206 4.540 4.340 -0.010 0.000 0.248 305 L C -0.388 176.568 176.870 0.144 0.000 1.240 305 L CA -0.180 54.538 54.840 -0.203 0.000 1.180 305 L CB -0.362 41.517 42.059 -0.300 0.000 1.413 305 L HN 0.143 nan 8.230 nan 0.000 0.406 306 R N 0.491 121.140 120.500 0.250 0.000 2.514 306 R HA 0.233 4.568 4.340 -0.010 0.000 0.301 306 R C 0.319 176.687 176.300 0.113 0.000 0.962 306 R CA -0.781 55.413 56.100 0.156 0.000 0.882 306 R CB 1.151 31.523 30.300 0.121 0.000 1.143 306 R HN 0.160 nan 8.270 nan 0.000 0.452 307 Y N 0.420 120.698 120.300 -0.036 0.000 2.053 307 Y HA -0.239 4.305 4.550 -0.010 0.000 0.277 307 Y C 1.173 176.665 175.900 -0.681 0.000 1.159 307 Y CA 1.627 59.400 58.100 -0.545 0.000 1.125 307 Y CB -0.196 37.871 38.460 -0.655 0.000 0.969 307 Y HN 0.481 nan 8.280 nan 0.000 0.492 308 D N 0.301 120.634 120.400 -0.111 0.000 2.346 308 D HA -0.062 4.572 4.640 -0.010 0.000 0.260 308 D C 1.344 177.690 176.300 0.077 0.000 1.252 308 D CA 0.066 54.152 54.000 0.142 0.000 0.895 308 D CB 0.114 41.097 40.800 0.304 0.000 1.097 308 D HN 0.443 nan 8.370 nan 0.000 0.489 309 H N 3.155 122.297 119.070 0.120 0.000 2.422 309 H HA -0.136 4.414 4.556 -0.010 0.000 0.298 309 H C 0.805 176.209 175.328 0.127 0.000 1.098 309 H CA 0.826 56.932 56.048 0.097 0.000 1.315 309 H CB 0.030 29.828 29.762 0.060 0.000 1.382 309 H HN 0.455 nan 8.280 nan 0.000 0.523 310 Q N 1.011 120.643 119.800 -0.280 0.000 2.291 310 Q HA -0.072 4.262 4.340 -0.010 0.000 0.206 310 Q C 1.818 177.828 176.000 0.016 0.000 0.976 310 Q CA 0.832 56.585 55.803 -0.083 0.000 0.875 310 Q CB -0.034 28.658 28.738 -0.076 0.000 0.927 310 Q HN 0.735 nan 8.270 nan 0.000 0.450 311 E N 0.320 120.544 120.200 0.040 0.000 2.371 311 E HA -0.001 4.343 4.350 -0.010 0.000 0.194 311 E C 0.128 176.771 176.600 0.071 0.000 1.012 311 E CA -0.117 56.321 56.400 0.063 0.000 0.860 311 E CB 0.285 30.035 29.700 0.082 0.000 0.811 311 E HN 0.221 nan 8.360 nan 0.000 0.502 312 R N 1.184 121.733 120.500 0.083 0.000 2.543 312 R HA 0.157 4.491 4.340 -0.010 0.000 0.277 312 R C 0.106 176.446 176.300 0.067 0.000 1.074 312 R CA -0.280 55.868 56.100 0.079 0.000 1.076 312 R CB 0.557 30.927 30.300 0.117 0.000 0.993 312 R HN 0.038 nan 8.270 nan 0.000 0.459 313 L N 2.221 123.474 121.223 0.051 0.000 2.593 313 L HA -0.069 4.265 4.340 -0.010 0.000 0.287 313 L C 1.259 178.180 176.870 0.085 0.000 1.243 313 L CA 0.362 55.247 54.840 0.075 0.000 0.890 313 L CB -0.114 42.004 42.059 0.099 0.000 1.134 313 L HN 0.757 nan 8.230 nan 0.000 0.502 314 T N -0.067 114.536 114.554 0.082 0.000 2.813 314 T HA 0.294 4.639 4.350 -0.010 0.000 0.297 314 T C 1.216 175.982 174.700 0.111 0.000 1.036 314 T CA -0.290 61.864 62.100 0.090 0.000 1.044 314 T CB 1.385 70.274 68.868 0.034 0.000 0.993 314 T HN 0.657 nan 8.240 nan 0.000 0.535 315 A N 1.157 124.060 122.820 0.139 0.000 1.940 315 A HA -0.009 4.305 4.320 -0.010 0.000 0.219 315 A C 2.144 179.742 177.584 0.023 0.000 1.176 315 A CA 1.569 53.650 52.037 0.073 0.000 0.631 315 A CB -0.974 18.041 19.000 0.026 0.000 0.814 315 A HN 0.826 nan 8.150 nan 0.000 0.446 316 L N -0.130 121.120 121.223 0.045 0.000 2.027 316 L HA -0.115 4.219 4.340 -0.010 0.000 0.206 316 L C 2.192 179.085 176.870 0.038 0.000 1.074 316 L CA 2.422 57.276 54.840 0.023 0.000 0.745 316 L CB -0.713 41.372 42.059 0.044 0.000 0.898 316 L HN 0.518 nan 8.230 nan 0.000 0.433 317 E N -0.583 119.654 120.200 0.061 0.000 2.058 317 E HA -0.256 4.088 4.350 -0.010 0.000 0.194 317 E C 2.191 178.882 176.600 0.151 0.000 0.997 317 E CA 1.260 57.714 56.400 0.091 0.000 0.801 317 E CB -0.324 29.430 29.700 0.090 0.000 0.746 317 E HN 0.647 nan 8.360 nan 0.000 0.450 318 A N 0.905 123.835 122.820 0.182 0.000 1.917 318 A HA -0.256 4.058 4.320 -0.010 0.000 0.219 318 A C 2.138 179.855 177.584 0.222 0.000 1.182 318 A CA 1.782 54.008 52.037 0.314 0.000 0.633 318 A CB -0.570 18.657 19.000 0.379 0.000 0.819 318 A HN 0.208 nan 8.150 nan 0.000 0.448 319 M N -0.092 119.531 119.600 0.038 0.000 2.358 319 M HA -0.121 4.353 4.480 -0.010 0.000 0.264 319 M C 2.042 178.458 176.300 0.193 0.000 1.064 319 M CA 1.753 57.043 55.300 -0.017 0.000 1.093 319 M CB -0.473 32.043 32.600 -0.139 0.000 1.401 319 M HN 0.707 nan 8.290 nan 0.000 0.440 320 T N -3.422 111.234 114.554 0.171 0.000 3.148 320 T HA -0.041 4.303 4.350 -0.010 0.000 0.253 320 T C 0.715 175.513 174.700 0.163 0.000 1.134 320 T CA -0.052 62.134 62.100 0.144 0.000 1.051 320 T CB -0.467 68.455 68.868 0.090 0.000 0.959 320 T HN 0.326 nan 8.240 nan 0.000 0.525 321 H N 2.714 121.880 119.070 0.159 0.000 2.928 321 H HA 0.112 4.662 4.556 -0.010 0.000 0.338 321 H C -1.759 173.569 175.328 0.000 0.000 1.047 321 H CA -1.428 54.666 56.048 0.077 0.000 1.435 321 H CB 1.437 31.218 29.762 0.032 0.000 1.428 321 H HN -0.008 nan 8.280 nan 0.000 0.590 322 P HA -0.208 nan 4.420 nan 0.000 0.219 322 P C 1.102 178.385 177.300 -0.029 0.000 1.144 322 P CA 1.128 64.147 63.100 -0.135 0.000 0.806 322 P CB -0.241 31.333 31.700 -0.210 0.000 0.771 323 Y N -0.402 119.884 120.300 -0.023 0.000 2.256 323 Y HA -0.186 4.359 4.550 -0.008 0.000 0.288 323 Y C 1.411 176.914 175.900 -0.663 0.000 1.155 323 Y CA 1.511 59.347 58.100 -0.441 0.000 1.203 323 Y CB -0.854 37.104 38.460 -0.837 0.000 0.980 323 Y HN -0.102 nan 8.280 nan 0.000 0.530 324 F N -0.074 119.715 119.950 -0.268 0.000 2.732 324 F HA 0.126 4.646 4.527 -0.011 0.000 0.303 324 F C 2.246 177.820 175.800 -0.376 0.000 1.110 324 F CA 0.312 58.047 58.000 -0.442 0.000 1.355 324 F CB -0.769 37.975 39.000 -0.426 0.000 1.081 324 F HN 0.108 nan 8.300 nan 0.000 0.565 325 Q N 0.662 120.376 119.800 -0.143 0.000 2.077 325 Q HA -0.294 4.040 4.340 -0.010 0.000 0.206 325 Q C 1.702 177.636 176.000 -0.109 0.000 0.989 325 Q CA 2.178 57.919 55.803 -0.104 0.000 0.853 325 Q CB 0.066 28.756 28.738 -0.080 0.000 0.907 325 Q HN 0.354 nan 8.270 nan 0.000 0.418 326 Q N -0.486 119.248 119.800 -0.110 0.000 2.123 326 Q HA -0.054 4.280 4.340 -0.010 0.000 0.199 326 Q C 2.118 178.110 176.000 -0.014 0.000 0.966 326 Q CA 1.314 57.103 55.803 -0.022 0.000 0.845 326 Q CB -0.058 28.723 28.738 0.073 0.000 0.907 326 Q HN 0.222 nan 8.270 nan 0.000 0.439 327 V N 0.886 120.697 119.914 -0.171 0.000 2.252 327 V HA -0.333 3.781 4.120 -0.010 0.000 0.249 327 V C 2.180 178.105 176.094 -0.282 0.000 1.056 327 V CA 2.146 64.284 62.300 -0.270 0.000 1.022 327 V CB -0.506 30.996 31.823 -0.536 0.000 0.641 327 V HN 0.330 nan 8.190 nan 0.000 0.445 328 R N -0.032 120.242 120.500 -0.377 0.000 2.081 328 R HA -0.140 4.194 4.340 -0.010 0.000 0.235 328 R C 2.485 178.728 176.300 -0.095 0.000 1.131 328 R CA 1.473 57.424 56.100 -0.248 0.000 0.960 328 R CB -0.720 29.465 30.300 -0.192 0.000 0.856 328 R HN 0.550 nan 8.270 nan 0.000 0.436 329 A N 1.439 124.216 122.820 -0.072 0.000 1.917 329 A HA -0.201 4.113 4.320 -0.010 0.000 0.219 329 A C 2.383 179.960 177.584 -0.012 0.000 1.182 329 A CA 1.953 53.971 52.037 -0.032 0.000 0.633 329 A CB -0.700 18.284 19.000 -0.027 0.000 0.819 329 A HN 0.430 nan 8.150 nan 0.000 0.448 330 A N 0.467 123.291 122.820 0.006 0.000 2.019 330 A HA -0.105 4.209 4.320 -0.010 0.000 0.219 330 A C 1.647 179.247 177.584 0.028 0.000 1.164 330 A CA 1.457 53.511 52.037 0.028 0.000 0.644 330 A CB -0.541 18.510 19.000 0.085 0.000 0.805 330 A HN 0.804 nan 8.150 nan 0.000 0.449 331 E N -0.042 120.172 120.200 0.023 0.000 2.335 331 E HA 0.145 4.489 4.350 -0.010 0.000 0.191 331 E C -0.205 176.408 176.600 0.022 0.000 1.077 331 E CA -0.506 55.915 56.400 0.036 0.000 1.010 331 E CB -0.274 29.464 29.700 0.062 0.000 1.141 331 E HN 0.527 nan 8.360 nan 0.000 0.452 332 N N 1.232 119.938 118.700 0.010 0.000 2.492 332 N HA 0.127 4.861 4.740 -0.010 0.000 0.289 332 N C -0.199 175.315 175.510 0.005 0.000 1.133 332 N CA -0.353 52.701 53.050 0.007 0.000 0.961 332 N CB 1.530 40.017 38.487 0.000 0.000 1.186 332 N HN 0.145 nan 8.380 nan 0.000 0.493 333 S N 0.000 115.703 115.700 0.005 0.000 2.498 333 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 333 S CA 0.000 58.202 58.200 0.003 0.000 1.107 333 S CB 0.000 63.202 63.200 0.003 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517