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 3kxm_1_A 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 VRAAEN 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 0.000 174.750 174.600 0.251 0.000 1.055 7 S CA 0.000 58.386 58.200 0.310 0.000 1.107 7 S CB 0.000 63.434 63.200 0.391 0.000 0.593 8 K N 2.620 123.167 120.400 0.246 0.000 2.443 8 K HA 0.876 5.225 4.320 0.047 0.000 0.251 8 K C -0.236 176.491 176.600 0.211 0.000 0.972 8 K CA -0.937 55.511 56.287 0.268 0.000 0.833 8 K CB 1.834 34.472 32.500 0.230 0.000 1.317 8 K HN 0.640 nan 8.250 nan 0.000 0.441 9 A N 1.878 124.791 122.820 0.155 0.000 2.498 9 A HA 0.130 4.478 4.320 0.047 0.000 0.239 9 A C 0.592 178.226 177.584 0.083 0.000 1.068 9 A CA -0.227 51.814 52.037 0.006 0.000 0.766 9 A CB 0.070 18.929 19.000 -0.234 0.000 1.003 9 A HN 0.875 nan 8.150 nan 0.000 0.497 10 R N 0.353 120.889 120.500 0.060 0.000 2.240 10 R HA 0.105 4.473 4.340 0.047 0.000 0.203 10 R C 0.192 176.477 176.300 -0.024 0.000 1.011 10 R CA 1.080 57.200 56.100 0.032 0.000 1.007 10 R CB -0.180 30.135 30.300 0.026 0.000 0.911 10 R HN 0.705 nan 8.270 nan 0.000 0.468 11 V N -4.403 115.474 119.914 -0.062 0.000 2.962 11 V HA 0.350 4.498 4.120 0.047 0.000 0.313 11 V C -0.769 175.268 176.094 -0.095 0.000 1.099 11 V CA -1.352 60.795 62.300 -0.256 0.000 0.971 11 V CB 1.427 32.919 31.823 -0.552 0.000 1.028 11 V HN 0.358 nan 8.190 nan 0.000 0.430 12 Y N 0.500 120.808 120.300 0.013 0.000 3.929 12 Y HA -0.244 4.333 4.550 0.046 0.000 0.225 12 Y C 1.571 177.597 175.900 0.210 0.000 1.200 12 Y CA 0.663 58.778 58.100 0.024 0.000 1.791 12 Y CB -2.076 36.268 38.460 -0.194 0.000 1.561 12 Y HN 1.059 nan 8.280 nan 0.000 0.657 13 A N -0.020 122.995 122.820 0.325 0.000 2.067 13 A HA -0.058 4.290 4.320 0.047 0.000 0.217 13 A C 1.795 179.568 177.584 0.315 0.000 1.156 13 A CA 1.496 53.775 52.037 0.404 0.000 0.683 13 A CB -0.164 19.015 19.000 0.297 0.000 0.808 13 A HN 0.483 nan 8.150 nan 0.000 0.455 14 D N -1.242 119.294 120.400 0.228 0.000 2.440 14 D HA 0.146 4.814 4.640 0.047 0.000 0.216 14 D C 1.078 177.460 176.300 0.138 0.000 1.150 14 D CA 0.218 54.310 54.000 0.155 0.000 0.832 14 D CB -0.557 40.311 40.800 0.113 0.000 0.992 14 D HN 0.088 nan 8.370 nan 0.000 0.502 15 V N 1.128 121.145 119.914 0.171 0.000 2.237 15 V HA -0.252 3.896 4.120 0.047 0.000 0.245 15 V C 2.110 178.252 176.094 0.079 0.000 1.046 15 V CA 1.868 64.230 62.300 0.103 0.000 1.007 15 V CB -0.568 31.309 31.823 0.092 0.000 0.638 15 V HN 0.318 nan 8.190 nan 0.000 0.445 16 N N 0.025 118.795 118.700 0.117 0.000 2.381 16 N HA -0.086 4.682 4.740 0.047 0.000 0.182 16 N C 1.712 177.296 175.510 0.123 0.000 1.025 16 N CA 1.073 54.204 53.050 0.136 0.000 0.888 16 N CB -0.190 38.250 38.487 -0.079 0.000 0.965 16 N HN 0.375 nan 8.380 nan 0.000 0.438 17 V N 1.400 121.362 119.914 0.081 0.000 2.407 17 V HA -0.144 4.004 4.120 0.047 0.000 0.248 17 V C 2.160 178.332 176.094 0.129 0.000 1.055 17 V CA 1.246 63.604 62.300 0.096 0.000 1.049 17 V CB -0.348 31.514 31.823 0.065 0.000 0.662 17 V HN 0.215 nan 8.190 nan 0.000 0.455 18 L N -1.187 120.100 121.223 0.106 0.000 2.446 18 L HA 0.111 4.480 4.340 0.047 0.000 0.219 18 L C 1.290 178.213 176.870 0.088 0.000 1.116 18 L CA 0.413 55.304 54.840 0.085 0.000 0.844 18 L CB -0.214 41.878 42.059 0.055 0.000 0.970 18 L HN 0.181 nan 8.230 nan 0.000 0.457 19 R N 1.110 121.680 120.500 0.116 0.000 2.500 19 R HA 0.288 4.657 4.340 0.047 0.000 0.275 19 R C -2.143 174.266 176.300 0.182 0.000 1.051 19 R CA -1.795 54.358 56.100 0.089 0.000 1.088 19 R CB 0.144 30.413 30.300 -0.052 0.000 1.063 19 R HN -0.136 nan 8.270 nan 0.000 0.511 20 P HA -0.010 nan 4.420 nan 0.000 0.272 20 P C -0.200 177.068 177.300 -0.054 0.000 1.223 20 P CA -0.110 63.021 63.100 0.051 0.000 0.784 20 P CB 0.823 32.533 31.700 0.016 0.000 0.923 21 K N 1.683 121.953 120.400 -0.217 0.000 2.160 21 K HA -0.199 4.149 4.320 0.047 0.000 0.206 21 K C 1.889 177.963 176.600 -0.876 0.000 1.047 21 K CA 1.761 57.597 56.287 -0.752 0.000 0.930 21 K CB 0.001 32.162 32.500 -0.565 0.000 0.720 21 K HN 0.534 nan 8.250 nan 0.000 0.450 22 E N -0.302 119.653 120.200 -0.409 0.000 2.153 22 E HA -0.263 4.116 4.350 0.047 0.000 0.194 22 E C 1.896 178.369 176.600 -0.211 0.000 0.988 22 E CA 1.052 57.276 56.400 -0.292 0.000 0.811 22 E CB -0.751 28.861 29.700 -0.147 0.000 0.746 22 E HN 0.467 nan 8.360 nan 0.000 0.466 23 Y N 2.308 122.489 120.300 -0.198 0.000 2.069 23 Y HA -0.276 4.302 4.550 0.047 0.000 0.278 23 Y C 2.093 177.984 175.900 -0.015 0.000 1.175 23 Y CA 2.693 60.787 58.100 -0.011 0.000 1.134 23 Y CB -0.401 38.135 38.460 0.126 0.000 0.965 23 Y HN 0.349 nan 8.280 nan 0.000 0.498 24 W N -1.288 119.898 121.300 -0.189 0.000 3.058 24 W HA 0.243 4.932 4.660 0.047 0.000 0.306 24 W C -0.015 176.098 176.519 -0.677 0.000 1.188 24 W CA 0.277 57.103 57.345 -0.866 0.000 1.651 24 W CB -0.458 28.757 29.460 -0.409 0.000 1.051 24 W HN 0.040 nan 8.180 nan 0.000 0.592 25 D N 2.453 122.441 120.400 -0.687 0.000 2.608 25 D HA -0.018 4.650 4.640 0.047 0.000 0.224 25 D C 1.166 177.250 176.300 -0.361 0.000 1.123 25 D CA -0.464 53.173 54.000 -0.604 0.000 1.030 25 D CB -0.602 39.729 40.800 -0.782 0.000 1.093 25 D HN 0.298 nan 8.370 nan 0.000 0.497 26 Y N 0.226 120.412 120.300 -0.189 0.000 2.352 26 Y HA 0.068 4.646 4.550 0.047 0.000 0.292 26 Y C 1.629 177.500 175.900 -0.048 0.000 1.136 26 Y CA 0.537 58.591 58.100 -0.077 0.000 1.227 26 Y CB -0.436 38.070 38.460 0.075 0.000 0.991 26 Y HN 0.153 nan 8.280 nan 0.000 0.545 27 E N 0.785 120.741 120.200 -0.407 0.000 2.338 27 E HA -0.046 4.332 4.350 0.047 0.000 0.197 27 E C 1.887 178.413 176.600 -0.124 0.000 1.007 27 E CA 0.640 56.911 56.400 -0.215 0.000 0.849 27 E CB -0.089 29.430 29.700 -0.302 0.000 0.774 27 E HN 0.644 nan 8.360 nan 0.000 0.506 28 A N 0.555 123.283 122.820 -0.154 0.000 2.275 28 A HA 0.096 4.444 4.320 0.047 0.000 0.212 28 A C 0.646 178.178 177.584 -0.087 0.000 1.201 28 A CA -0.303 51.660 52.037 -0.123 0.000 0.843 28 A CB 0.028 18.928 19.000 -0.166 0.000 0.873 28 A HN 0.142 nan 8.150 nan 0.000 0.492 29 L N 1.736 122.923 121.223 -0.059 0.000 2.456 29 L HA 0.381 4.749 4.340 0.047 0.000 0.272 29 L C 0.438 177.279 176.870 -0.050 0.000 1.189 29 L CA 0.942 55.753 54.840 -0.049 0.000 0.846 29 L CB 0.742 42.789 42.059 -0.021 0.000 1.111 29 L HN 0.266 nan 8.230 nan 0.000 0.475 30 T N 2.502 117.017 114.554 -0.066 0.000 2.791 30 T HA 0.556 4.935 4.350 0.047 0.000 0.288 30 T C -0.307 174.312 174.700 -0.135 0.000 0.999 30 T CA -0.841 61.220 62.100 -0.065 0.000 0.952 30 T CB 0.780 69.627 68.868 -0.035 0.000 0.938 30 T HN 0.409 nan 8.240 nan 0.000 0.444 31 V N 4.520 124.299 119.914 -0.226 0.000 2.585 31 V HA 0.158 4.306 4.120 0.047 0.000 0.296 31 V C 0.410 176.193 176.094 -0.517 0.000 1.035 31 V CA -0.250 61.742 62.300 -0.513 0.000 1.084 31 V CB 0.381 31.610 31.823 -0.990 0.000 0.953 31 V HN 0.839 nan 8.190 nan 0.000 0.483 32 Q N 4.237 123.797 119.800 -0.400 0.000 2.569 32 Q HA 0.218 4.586 4.340 0.047 0.000 0.226 32 Q C -0.776 175.122 176.000 -0.171 0.000 1.136 32 Q CA -0.104 55.579 55.803 -0.200 0.000 0.947 32 Q CB 0.668 29.348 28.738 -0.097 0.000 1.218 32 Q HN 0.742 nan 8.270 nan 0.000 0.547 33 W N 1.573 122.881 121.300 0.012 0.000 2.308 33 W HA 0.271 4.960 4.660 0.048 0.000 0.324 33 W C 1.344 177.880 176.519 0.029 0.000 1.387 33 W CA -0.151 57.206 57.345 0.019 0.000 1.250 33 W CB 0.479 29.951 29.460 0.020 0.000 1.257 33 W HN 0.574 nan 8.180 nan 0.000 0.554 34 G N 1.870 110.834 108.800 0.273 0.000 2.514 34 G HA2 0.174 4.162 3.960 0.047 0.000 0.245 34 G HA3 0.174 4.162 3.960 0.047 0.000 0.245 34 G C -0.551 174.468 174.900 0.197 0.000 1.488 34 G CA -0.597 44.625 45.100 0.204 0.000 1.063 34 G HN 0.370 nan 8.290 nan 0.000 0.557 35 E N 0.074 120.367 120.200 0.156 0.000 2.073 35 E HA 0.127 4.506 4.350 0.047 0.000 0.269 35 E C 0.983 177.633 176.600 0.084 0.000 0.917 35 E CA -0.363 56.085 56.400 0.079 0.000 0.757 35 E CB 1.740 31.438 29.700 -0.003 0.000 1.111 35 E HN 0.647 nan 8.360 nan 0.000 0.410 36 Q N 3.033 122.892 119.800 0.098 0.000 2.133 36 Q HA -0.243 4.125 4.340 0.047 0.000 0.208 36 Q C 0.545 176.578 176.000 0.054 0.000 0.991 36 Q CA 2.169 58.041 55.803 0.114 0.000 0.867 36 Q CB 0.207 28.984 28.738 0.065 0.000 0.911 36 Q HN 0.336 nan 8.270 nan 0.000 0.417 37 D N 0.488 120.878 120.400 -0.016 0.000 2.263 37 D HA -0.135 4.533 4.640 0.047 0.000 0.208 37 D C 1.008 177.221 176.300 -0.145 0.000 0.971 37 D CA 1.037 55.002 54.000 -0.058 0.000 0.867 37 D CB -0.268 40.500 40.800 -0.053 0.000 0.929 37 D HN 0.417 nan 8.370 nan 0.000 0.492 38 D N -0.627 119.585 120.400 -0.313 0.000 2.310 38 D HA -0.115 4.553 4.640 0.047 0.000 0.212 38 D C -0.071 175.855 176.300 -0.623 0.000 0.965 38 D CA 0.744 54.399 54.000 -0.574 0.000 0.879 38 D CB 0.036 40.257 40.800 -0.965 0.000 0.921 38 D HN 0.342 nan 8.370 nan 0.000 0.510 39 Y N 0.467 120.773 120.300 0.011 0.000 2.338 39 Y HA 0.420 4.999 4.550 0.048 0.000 0.333 39 Y C 0.173 176.073 175.900 0.000 0.000 0.968 39 Y CA -0.915 57.193 58.100 0.014 0.000 1.123 39 Y CB 1.331 39.808 38.460 0.029 0.000 1.165 39 Y HN -0.324 nan 8.280 nan 0.000 0.452 40 E N 2.020 122.290 120.200 0.117 0.000 2.183 40 E HA 0.480 4.858 4.350 0.047 0.000 0.271 40 E C -1.024 175.600 176.600 0.041 0.000 0.919 40 E CA -1.081 55.348 56.400 0.048 0.000 0.781 40 E CB 2.614 32.323 29.700 0.014 0.000 1.140 40 E HN 0.328 nan 8.360 nan 0.000 0.402 41 V N 3.790 123.690 119.914 -0.024 0.000 2.529 41 V HA -0.049 4.099 4.120 0.047 0.000 0.292 41 V C 0.844 176.938 176.094 0.001 0.000 1.028 41 V CA 0.432 62.696 62.300 -0.060 0.000 1.074 41 V CB 1.166 32.803 31.823 -0.310 0.000 0.958 41 V HN 0.640 nan 8.190 nan 0.000 0.481 42 V N 5.565 125.522 119.914 0.072 0.000 2.788 42 V HA 0.239 4.387 4.120 0.047 0.000 0.241 42 V C 0.483 176.645 176.094 0.112 0.000 1.083 42 V CA 0.809 63.151 62.300 0.070 0.000 1.103 42 V CB 0.161 32.013 31.823 0.049 0.000 0.800 42 V HN 1.035 nan 8.190 nan 0.000 0.476 43 R N -0.530 120.089 120.500 0.200 0.000 2.644 43 R HA 0.417 4.785 4.340 0.047 0.000 0.257 43 R C -0.876 175.628 176.300 0.339 0.000 1.082 43 R CA -0.735 55.502 56.100 0.228 0.000 0.927 43 R CB 1.250 31.631 30.300 0.135 0.000 1.258 43 R HN -0.063 nan 8.270 nan 0.000 0.459 44 K N 1.244 121.829 120.400 0.308 0.000 2.448 44 K HA 0.106 4.454 4.320 0.047 0.000 0.278 44 K C 0.614 177.181 176.600 -0.055 0.000 1.009 44 K CA 0.291 56.576 56.287 -0.004 0.000 0.995 44 K CB 0.992 33.472 32.500 -0.034 0.000 0.917 44 K HN 0.606 nan 8.250 nan 0.000 0.481 45 V N 0.150 119.972 119.914 -0.153 0.000 3.562 45 V HA 0.457 4.605 4.120 0.047 0.000 0.270 45 V C 0.438 176.479 176.094 -0.089 0.000 1.418 45 V CA 0.625 62.891 62.300 -0.056 0.000 1.033 45 V CB 0.377 32.216 31.823 0.026 0.000 0.820 45 V HN 0.819 nan 8.190 nan 0.000 0.441 46 G N 0.715 109.415 108.800 -0.167 0.000 2.430 46 G HA2 0.708 4.696 3.960 0.047 0.000 0.300 46 G HA3 0.708 4.696 3.960 0.047 0.000 0.300 46 G C -1.684 173.124 174.900 -0.153 0.000 1.330 46 G CA -0.414 44.616 45.100 -0.117 0.000 0.813 46 G HN 0.881 nan 8.290 nan 0.000 0.487 47 R N -1.537 118.916 120.500 -0.077 0.000 2.687 47 R HA 0.823 5.191 4.340 0.047 0.000 0.265 47 R C -0.186 176.104 176.300 -0.016 0.000 1.048 47 R CA -0.061 56.004 56.100 -0.058 0.000 0.884 47 R CB 0.918 31.182 30.300 -0.060 0.000 1.258 47 R HN 1.844 nan 8.270 nan 0.000 0.469 48 G N 0.675 109.471 108.800 -0.007 0.000 2.870 48 G HA2 0.312 4.300 3.960 0.047 0.000 0.299 48 G HA3 0.312 4.300 3.960 0.047 0.000 0.299 48 G C -0.603 174.258 174.900 -0.065 0.000 1.324 48 G CA -0.999 44.091 45.100 -0.016 0.000 0.808 48 G HN 0.449 nan 8.290 nan 0.000 0.535 49 K N -1.260 119.041 120.400 -0.165 0.000 2.152 49 K HA -0.081 4.267 4.320 0.047 0.000 0.206 49 K C 1.255 177.577 176.600 -0.464 0.000 1.048 49 K CA 1.797 57.844 56.287 -0.399 0.000 0.933 49 K CB -0.172 31.907 32.500 -0.703 0.000 0.721 49 K HN 0.503 nan 8.250 nan 0.000 0.447 50 Y N -1.011 119.298 120.300 0.015 0.000 2.500 50 Y HA 0.155 4.733 4.550 0.047 0.000 0.246 50 Y C 0.345 176.274 175.900 0.049 0.000 1.146 50 Y CA -0.552 57.566 58.100 0.031 0.000 1.230 50 Y CB 0.921 39.397 38.460 0.027 0.000 1.214 50 Y HN -0.084 nan 8.280 nan 0.000 0.526 51 S N -1.019 114.777 115.700 0.159 0.000 2.587 51 S HA 0.516 5.014 4.470 0.047 0.000 0.269 51 S C -1.371 173.276 174.600 0.078 0.000 1.154 51 S CA -1.161 57.123 58.200 0.140 0.000 0.824 51 S CB 2.350 65.647 63.200 0.163 0.000 1.118 51 S HN 0.112 nan 8.310 nan 0.000 0.462 52 E N 0.279 120.532 120.200 0.088 0.000 2.227 52 E HA 0.707 5.085 4.350 0.047 0.000 0.268 52 E C -1.332 175.213 176.600 -0.093 0.000 0.907 52 E CA -1.095 55.284 56.400 -0.035 0.000 0.786 52 E CB 2.301 32.023 29.700 0.037 0.000 1.191 52 E HN 0.446 nan 8.360 nan 0.000 0.411 53 V N 3.055 122.727 119.914 -0.405 0.000 2.638 53 V HA 0.472 4.620 4.120 0.047 0.000 0.306 53 V C -1.210 174.577 176.094 -0.512 0.000 1.052 53 V CA -0.716 61.454 62.300 -0.217 0.000 0.885 53 V CB 0.976 32.755 31.823 -0.074 0.000 0.999 53 V HN 0.525 nan 8.190 nan 0.000 0.424 54 F N 1.428 121.446 119.950 0.114 0.000 2.565 54 F HA 0.483 5.038 4.527 0.047 0.000 0.313 54 F C 0.282 176.163 175.800 0.135 0.000 1.091 54 F CA -0.728 57.337 58.000 0.108 0.000 0.915 54 F CB 1.771 40.827 39.000 0.093 0.000 1.208 54 F HN 0.510 nan 8.300 nan 0.000 0.453 55 E N 1.149 121.530 120.200 0.302 0.000 2.392 55 E HA 0.518 4.896 4.350 0.047 0.000 0.264 55 E C -0.203 176.520 176.600 0.205 0.000 1.024 55 E CA -0.034 56.514 56.400 0.248 0.000 0.903 55 E CB 0.870 30.674 29.700 0.172 0.000 0.963 55 E HN 0.847 nan 8.360 nan 0.000 0.432 56 G N 3.053 111.939 108.800 0.144 0.000 2.798 56 G HA2 0.561 4.550 3.960 0.047 0.000 0.286 56 G HA3 0.561 4.550 3.960 0.047 0.000 0.286 56 G C -1.537 173.406 174.900 0.071 0.000 1.389 56 G CA -0.806 44.366 45.100 0.121 0.000 0.894 56 G HN 0.613 nan 8.290 nan 0.000 0.488 57 I N 0.359 120.984 120.570 0.091 0.000 2.545 57 I HA 0.396 4.594 4.170 0.047 0.000 0.292 57 I C -0.930 175.273 176.117 0.143 0.000 1.040 57 I CA -1.097 60.249 61.300 0.078 0.000 1.068 57 I CB 2.130 40.147 38.000 0.028 0.000 1.251 57 I HN 0.422 nan 8.210 nan 0.000 0.424 58 N N 6.366 125.159 118.700 0.155 0.000 2.405 58 N HA 0.039 4.807 4.740 0.047 0.000 0.260 58 N C 0.894 176.407 175.510 0.005 0.000 1.152 58 N CA -0.045 53.076 53.050 0.118 0.000 0.948 58 N CB 1.542 40.131 38.487 0.169 0.000 1.111 58 N HN 0.603 nan 8.380 nan 0.000 0.485 59 V N 2.173 122.050 119.914 -0.062 0.000 2.809 59 V HA -0.114 4.034 4.120 0.047 0.000 0.256 59 V C 1.410 177.473 176.094 -0.053 0.000 1.080 59 V CA 1.496 63.764 62.300 -0.053 0.000 1.102 59 V CB -0.737 31.046 31.823 -0.066 0.000 0.705 59 V HN 0.524 nan 8.190 nan 0.000 0.475 60 N N 2.732 121.388 118.700 -0.075 0.000 2.058 60 N HA -0.163 4.605 4.740 0.047 0.000 0.191 60 N C 1.430 176.927 175.510 -0.021 0.000 1.037 60 N CA 2.020 55.038 53.050 -0.052 0.000 0.848 60 N CB -0.327 38.124 38.487 -0.061 0.000 1.021 60 N HN 0.851 nan 8.380 nan 0.000 0.422 61 N N -1.110 117.587 118.700 -0.006 0.000 2.184 61 N HA 0.104 4.872 4.740 0.047 0.000 0.206 61 N C -0.573 174.946 175.510 0.015 0.000 1.151 61 N CA -0.117 52.939 53.050 0.010 0.000 0.878 61 N CB 0.022 38.524 38.487 0.024 0.000 1.014 61 N HN 0.007 nan 8.380 nan 0.000 0.512 62 N N -0.376 118.330 118.700 0.011 0.000 2.708 62 N HA -0.209 4.559 4.740 0.047 0.000 0.251 62 N C -0.994 174.526 175.510 0.018 0.000 1.123 62 N CA 0.974 54.031 53.050 0.011 0.000 0.739 62 N CB -0.921 37.568 38.487 0.004 0.000 1.113 62 N HN 0.555 nan 8.380 nan 0.000 0.561 63 E N 1.507 121.728 120.200 0.036 0.000 2.313 63 E HA 0.229 4.607 4.350 0.047 0.000 0.276 63 E C 0.058 176.684 176.600 0.044 0.000 1.031 63 E CA -0.249 56.179 56.400 0.046 0.000 0.857 63 E CB 0.728 30.471 29.700 0.072 0.000 1.040 63 E HN 0.037 nan 8.360 nan 0.000 0.408 64 K N 1.943 122.342 120.400 -0.001 0.000 2.397 64 K HA 0.209 4.557 4.320 0.047 0.000 0.265 64 K C -0.177 176.469 176.600 0.077 0.000 0.982 64 K CA -0.065 56.184 56.287 -0.064 0.000 0.931 64 K CB 0.119 32.407 32.500 -0.353 0.000 0.943 64 K HN 0.716 nan 8.250 nan 0.000 0.501 65 C N -0.814 118.551 119.300 0.110 0.000 3.332 65 C HA 0.607 5.096 4.460 0.047 0.000 0.329 65 C C -1.000 174.161 174.990 0.285 0.000 1.434 65 C CA -1.263 57.882 59.018 0.211 0.000 1.314 65 C CB 0.524 28.349 27.740 0.142 0.000 1.664 65 C HN 0.577 nan 8.230 nan 0.000 0.457 66 I N 1.875 122.626 120.570 0.302 0.000 2.377 66 I HA 0.475 4.674 4.170 0.047 0.000 0.293 66 I C -0.301 175.986 176.117 0.282 0.000 0.987 66 I CA -0.579 60.912 61.300 0.317 0.000 1.185 66 I CB 1.449 39.637 38.000 0.313 0.000 1.341 66 I HN 0.630 nan 8.210 nan 0.000 0.455 67 I N 5.836 126.578 120.570 0.286 0.000 2.355 67 I HA 0.320 4.518 4.170 0.047 0.000 0.288 67 I C 0.134 176.460 176.117 0.349 0.000 0.999 67 I CA -0.713 60.741 61.300 0.256 0.000 1.163 67 I CB 1.458 39.592 38.000 0.224 0.000 1.316 67 I HN 0.440 nan 8.210 nan 0.000 0.454 68 K N 7.993 128.586 120.400 0.321 0.000 2.334 68 K HA 0.522 4.870 4.320 0.047 0.000 0.265 68 K C -0.778 175.988 176.600 0.277 0.000 1.039 68 K CA -0.481 56.002 56.287 0.327 0.000 0.920 68 K CB 0.782 33.544 32.500 0.437 0.000 1.160 68 K HN 0.585 nan 8.250 nan 0.000 0.451 69 I N 6.495 127.250 120.570 0.308 0.000 2.312 69 I HA 0.152 4.350 4.170 0.047 0.000 0.291 69 I C 0.029 176.273 176.117 0.212 0.000 1.031 69 I CA -0.722 60.731 61.300 0.254 0.000 1.293 69 I CB 0.712 38.888 38.000 0.294 0.000 1.403 69 I HN 0.417 nan 8.210 nan 0.000 0.484 70 L N 6.959 128.291 121.223 0.182 0.000 2.331 70 L HA 0.304 4.672 4.340 0.047 0.000 0.278 70 L C 0.560 177.520 176.870 0.151 0.000 1.106 70 L CA -0.581 54.361 54.840 0.171 0.000 0.824 70 L CB 0.343 42.502 42.059 0.166 0.000 1.142 70 L HN 0.569 nan 8.230 nan 0.000 0.443 71 K N 3.054 123.546 120.400 0.152 0.000 2.230 71 K HA 0.196 4.545 4.320 0.047 0.000 0.253 71 K C -2.205 174.470 176.600 0.124 0.000 1.008 71 K CA -1.491 54.871 56.287 0.126 0.000 0.910 71 K CB -0.078 32.488 32.500 0.109 0.000 0.994 71 K HN 0.307 nan 8.250 nan 0.000 0.495 72 P HA -0.083 nan 4.420 nan 0.000 0.260 72 P C -1.151 176.214 177.300 0.109 0.000 1.185 72 P CA 0.235 63.389 63.100 0.090 0.000 0.763 72 P CB 0.464 32.204 31.700 0.068 0.000 0.776 73 V N 4.494 124.472 119.914 0.106 0.000 2.888 73 V HA 0.333 4.481 4.120 0.047 0.000 0.309 73 V C -0.688 175.464 176.094 0.096 0.000 1.114 73 V CA -1.085 61.281 62.300 0.109 0.000 0.940 73 V CB 2.109 34.000 31.823 0.113 0.000 1.021 73 V HN 0.237 nan 8.190 nan 0.000 0.426 74 K N 3.879 124.332 120.400 0.088 0.000 2.489 74 K HA 0.032 4.380 4.320 0.047 0.000 0.278 74 K C 1.113 177.771 176.600 0.097 0.000 1.000 74 K CA 0.531 56.869 56.287 0.085 0.000 1.012 74 K CB 0.922 33.471 32.500 0.080 0.000 0.903 74 K HN 0.890 nan 8.250 nan 0.000 0.485 75 K N 3.012 123.473 120.400 0.102 0.000 2.063 75 K HA -0.231 4.118 4.320 0.047 0.000 0.208 75 K C 1.777 178.454 176.600 0.128 0.000 1.048 75 K CA 1.663 58.021 56.287 0.118 0.000 0.928 75 K CB -0.103 32.466 32.500 0.115 0.000 0.713 75 K HN 0.474 nan 8.250 nan 0.000 0.442 76 K N 1.214 121.693 120.400 0.132 0.000 2.052 76 K HA -0.287 4.062 4.320 0.047 0.000 0.215 76 K C 2.314 179.046 176.600 0.221 0.000 1.053 76 K CA 2.365 58.770 56.287 0.195 0.000 0.934 76 K CB -0.156 32.450 32.500 0.176 0.000 0.717 76 K HN 0.377 nan 8.250 nan 0.000 0.450 77 K N 0.910 121.387 120.400 0.129 0.000 2.116 77 K HA -0.095 4.253 4.320 0.047 0.000 0.203 77 K C 2.260 178.875 176.600 0.025 0.000 1.052 77 K CA 1.256 57.576 56.287 0.055 0.000 0.952 77 K CB -0.231 32.285 32.500 0.027 0.000 0.729 77 K HN 0.390 nan 8.250 nan 0.000 0.446 78 I N -0.760 119.847 120.570 0.062 0.000 2.394 78 I HA -0.167 4.032 4.170 0.047 0.000 0.251 78 I C 1.580 177.724 176.117 0.044 0.000 1.136 78 I CA 1.234 62.570 61.300 0.060 0.000 1.425 78 I CB -0.048 38.013 38.000 0.102 0.000 1.079 78 I HN 0.002 nan 8.210 nan 0.000 0.425 79 K N 0.788 121.236 120.400 0.080 0.000 2.211 79 K HA -0.136 4.212 4.320 0.047 0.000 0.203 79 K C 2.338 178.980 176.600 0.070 0.000 1.050 79 K CA 1.222 57.563 56.287 0.092 0.000 0.945 79 K CB -0.214 32.394 32.500 0.179 0.000 0.732 79 K HN 0.394 nan 8.250 nan 0.000 0.451 80 R N 1.510 121.971 120.500 -0.064 0.000 2.075 80 R HA -0.166 4.203 4.340 0.047 0.000 0.232 80 R C 2.144 178.343 176.300 -0.169 0.000 1.126 80 R CA 1.682 57.519 56.100 -0.438 0.000 0.963 80 R CB 0.017 29.889 30.300 -0.713 0.000 0.858 80 R HN 0.212 nan 8.270 nan 0.000 0.435 81 E N 0.426 120.575 120.200 -0.084 0.000 2.047 81 E HA -0.186 4.192 4.350 0.047 0.000 0.191 81 E C 2.026 178.630 176.600 0.006 0.000 0.987 81 E CA 1.475 57.869 56.400 -0.011 0.000 0.799 81 E CB -0.113 29.603 29.700 0.028 0.000 0.752 81 E HN 0.398 nan 8.360 nan 0.000 0.449 82 I N 0.903 121.467 120.570 -0.009 0.000 2.163 82 I HA -0.289 3.909 4.170 0.047 0.000 0.243 82 I C 2.627 178.719 176.117 -0.041 0.000 1.085 82 I CA 1.397 62.673 61.300 -0.040 0.000 1.347 82 I CB -0.266 37.681 38.000 -0.088 0.000 1.044 82 I HN 0.072 nan 8.210 nan 0.000 0.408 83 K N 1.442 121.842 120.400 0.001 0.000 2.097 83 K HA -0.118 4.230 4.320 0.047 0.000 0.206 83 K C 1.879 178.475 176.600 -0.005 0.000 1.049 83 K CA 1.558 57.872 56.287 0.044 0.000 0.933 83 K CB -0.243 32.375 32.500 0.198 0.000 0.717 83 K HN 0.268 nan 8.250 nan 0.000 0.442 84 I N 0.170 120.698 120.570 -0.069 0.000 2.286 84 I HA -0.244 3.954 4.170 0.047 0.000 0.245 84 I C 1.983 177.934 176.117 -0.276 0.000 1.104 84 I CA 0.882 62.035 61.300 -0.245 0.000 1.397 84 I CB -0.150 37.688 38.000 -0.270 0.000 1.072 84 I HN 0.123 nan 8.210 nan 0.000 0.417 85 L N 0.052 121.159 121.223 -0.194 0.000 2.017 85 L HA -0.262 4.106 4.340 0.047 0.000 0.208 85 L C 2.672 179.451 176.870 -0.150 0.000 1.073 85 L CA 1.590 56.312 54.840 -0.198 0.000 0.745 85 L CB -0.646 41.390 42.059 -0.037 0.000 0.894 85 L HN 0.290 nan 8.230 nan 0.000 0.432 86 Q N -0.335 119.403 119.800 -0.104 0.000 2.084 86 Q HA -0.193 4.176 4.340 0.047 0.000 0.202 86 Q C 2.054 178.017 176.000 -0.061 0.000 0.978 86 Q CA 1.483 57.240 55.803 -0.075 0.000 0.844 86 Q CB -0.216 28.485 28.738 -0.063 0.000 0.898 86 Q HN 0.485 nan 8.270 nan 0.000 0.426 87 N N 0.580 119.227 118.700 -0.088 0.000 2.166 87 N HA -0.114 4.654 4.740 0.047 0.000 0.186 87 N C 1.593 177.106 175.510 0.005 0.000 1.019 87 N CA 1.108 54.133 53.050 -0.041 0.000 0.856 87 N CB -0.053 38.326 38.487 -0.180 0.000 0.993 87 N HN 0.251 nan 8.380 nan 0.000 0.426 88 L N -0.296 120.865 121.223 -0.104 0.000 2.529 88 L HA 0.192 4.560 4.340 0.047 0.000 0.223 88 L C 0.671 177.527 176.870 -0.023 0.000 1.113 88 L CA -0.413 54.404 54.840 -0.039 0.000 0.861 88 L CB 0.066 41.930 42.059 -0.324 0.000 1.012 88 L HN 0.027 nan 8.230 nan 0.000 0.461 89 C N 2.000 121.261 119.300 -0.066 0.000 2.419 89 C HA 0.228 4.716 4.460 0.047 0.000 0.398 89 C C 1.829 176.796 174.990 -0.038 0.000 1.498 89 C CA 1.185 60.173 59.018 -0.051 0.000 1.494 89 C CB -1.272 26.447 27.740 -0.036 0.000 2.485 89 C HN 0.893 nan 8.230 nan 0.000 0.608 90 G N 4.197 112.953 108.800 -0.072 0.000 2.279 90 G HA2 -0.111 3.877 3.960 0.047 0.000 0.223 90 G HA3 -0.111 3.877 3.960 0.047 0.000 0.223 90 G C 0.577 175.336 174.900 -0.235 0.000 1.015 90 G CA 0.156 45.194 45.100 -0.104 0.000 0.621 90 G HN 1.505 nan 8.290 nan 0.000 0.506 91 G N 1.791 110.358 108.800 -0.388 0.000 2.562 91 G HA2 0.433 4.421 3.960 0.047 0.000 0.233 91 G HA3 0.433 4.421 3.960 0.047 0.000 0.233 91 G C -1.393 173.177 174.900 -0.550 0.000 1.266 91 G CA 0.249 44.772 45.100 -0.962 0.000 0.852 91 G HN 0.378 nan 8.290 nan 0.000 0.581 92 P HA -0.022 nan 4.420 nan 0.000 0.261 92 P C -0.004 177.196 177.300 -0.167 0.000 1.183 92 P CA 0.025 62.960 63.100 -0.275 0.000 0.761 92 P CB 0.385 31.937 31.700 -0.246 0.000 0.785 93 N N 0.155 118.793 118.700 -0.103 0.000 2.650 93 N HA -0.162 4.606 4.740 0.047 0.000 0.249 93 N C -0.042 175.474 175.510 0.010 0.000 1.155 93 N CA 1.027 54.050 53.050 -0.045 0.000 0.747 93 N CB -1.319 37.133 38.487 -0.057 0.000 1.132 93 N HN 0.435 nan 8.380 nan 0.000 0.564 94 I N 0.834 121.403 120.570 -0.001 0.000 2.352 94 I HA 0.161 4.359 4.170 0.047 0.000 0.290 94 I C 1.372 177.514 176.117 0.042 0.000 1.036 94 I CA -1.003 60.330 61.300 0.056 0.000 1.336 94 I CB 0.831 38.795 38.000 -0.060 0.000 1.407 94 I HN -0.164 nan 8.210 nan 0.000 0.497 95 V N 7.886 127.872 119.914 0.119 0.000 2.780 95 V HA -0.161 3.987 4.120 0.047 0.000 0.301 95 V C 0.833 176.991 176.094 0.106 0.000 1.168 95 V CA 0.598 62.950 62.300 0.086 0.000 1.305 95 V CB 0.102 31.938 31.823 0.022 0.000 0.858 95 V HN 0.726 nan 8.190 nan 0.000 0.502 96 K N 5.634 126.123 120.400 0.147 0.000 2.267 96 K HA 0.356 4.704 4.320 0.047 0.000 0.282 96 K C -0.533 176.211 176.600 0.239 0.000 1.078 96 K CA -0.715 55.654 56.287 0.137 0.000 0.903 96 K CB 1.006 33.553 32.500 0.078 0.000 1.111 96 K HN 0.635 nan 8.250 nan 0.000 0.475 97 L N 5.299 126.617 121.223 0.158 0.000 2.410 97 L HA 0.031 4.400 4.340 0.047 0.000 0.273 97 L C 0.111 176.914 176.870 -0.111 0.000 1.144 97 L CA 0.306 55.100 54.840 -0.078 0.000 0.863 97 L CB 0.576 42.551 42.059 -0.140 0.000 1.140 97 L HN 0.666 nan 8.230 nan 0.000 0.463 98 L N 3.302 124.418 121.223 -0.180 0.000 2.470 98 L HA 0.454 4.822 4.340 0.047 0.000 0.219 98 L C 0.120 176.920 176.870 -0.116 0.000 1.071 98 L CA 0.585 55.364 54.840 -0.103 0.000 0.850 98 L CB -0.693 41.329 42.059 -0.062 0.000 1.040 98 L HN 0.696 nan 8.230 nan 0.000 0.475 99 D N -1.701 118.570 120.400 -0.215 0.000 2.683 99 D HA 0.439 5.107 4.640 0.047 0.000 0.246 99 D C -1.379 174.802 176.300 -0.198 0.000 1.238 99 D CA -0.264 53.651 54.000 -0.142 0.000 0.759 99 D CB 1.979 42.744 40.800 -0.060 0.000 1.349 99 D HN -0.193 nan 8.370 nan 0.000 0.426 100 I N 1.305 121.825 120.570 -0.083 0.000 2.499 100 I HA 0.562 4.760 4.170 0.047 0.000 0.288 100 I C -0.191 176.057 176.117 0.219 0.000 1.048 100 I CA -0.972 60.308 61.300 -0.034 0.000 1.062 100 I CB 1.970 39.847 38.000 -0.205 0.000 1.238 100 I HN 0.210 nan 8.210 nan 0.000 0.426 101 V N 3.120 123.235 119.914 0.336 0.000 3.130 101 V HA 0.832 4.980 4.120 0.047 0.000 0.310 101 V C -1.106 175.166 176.094 0.297 0.000 1.158 101 V CA -0.907 61.626 62.300 0.387 0.000 1.029 101 V CB 2.332 34.320 31.823 0.275 0.000 1.057 101 V HN 0.898 nan 8.190 nan 0.000 0.436 102 R N 0.245 120.774 120.500 0.048 0.000 2.673 102 R HA 0.672 5.041 4.340 0.047 0.000 0.281 102 R C -1.315 174.909 176.300 -0.127 0.000 0.991 102 R CA -0.644 55.340 56.100 -0.194 0.000 0.896 102 R CB 1.712 31.560 30.300 -0.753 0.000 1.201 102 R HN 0.794 nan 8.270 nan 0.000 0.457 103 D N 1.599 121.947 120.400 -0.087 0.000 2.417 103 D HA -0.016 4.652 4.640 0.047 0.000 0.250 103 D C 0.452 176.706 176.300 -0.076 0.000 1.166 103 D CA 0.115 54.088 54.000 -0.046 0.000 0.881 103 D CB 1.387 42.180 40.800 -0.012 0.000 1.164 103 D HN 0.509 nan 8.370 nan 0.000 0.467 104 Q N 2.081 121.853 119.800 -0.047 0.000 2.084 104 Q HA -0.155 4.213 4.340 0.047 0.000 0.202 104 Q C 1.405 177.389 176.000 -0.026 0.000 0.978 104 Q CA 1.644 57.413 55.803 -0.057 0.000 0.844 104 Q CB -0.522 28.197 28.738 -0.032 0.000 0.898 104 Q HN 0.771 nan 8.270 nan 0.000 0.426 105 H N -0.659 118.374 119.070 -0.063 0.000 2.293 105 H HA -0.059 4.525 4.556 0.047 0.000 0.300 105 H C 1.837 177.135 175.328 -0.050 0.000 1.082 105 H CA 2.324 58.343 56.048 -0.048 0.000 1.308 105 H CB -0.061 29.681 29.762 -0.034 0.000 1.375 105 H HN 0.282 nan 8.280 nan 0.000 0.495 106 S N -1.215 114.430 115.700 -0.092 0.000 2.517 106 S HA 0.133 4.631 4.470 0.047 0.000 0.214 106 S C 0.643 175.171 174.600 -0.120 0.000 0.991 106 S CA 0.149 58.267 58.200 -0.136 0.000 0.906 106 S CB 0.386 63.583 63.200 -0.004 0.000 0.789 106 S HN 0.385 nan 8.310 nan 0.000 0.513 107 K N 1.808 122.128 120.400 -0.133 0.000 3.281 107 K HA -0.113 4.235 4.320 0.047 0.000 0.295 107 K C 0.063 176.581 176.600 -0.138 0.000 1.233 107 K CA 1.287 57.465 56.287 -0.182 0.000 0.866 107 K CB -3.145 29.246 32.500 -0.181 0.000 1.265 107 K HN 0.884 nan 8.250 nan 0.000 0.482 108 T N 0.338 114.850 114.554 -0.071 0.000 2.779 108 T HA 0.440 4.818 4.350 0.047 0.000 0.296 108 T C -2.001 172.703 174.700 0.006 0.000 0.938 108 T CA -1.388 60.708 62.100 -0.007 0.000 1.119 108 T CB 1.464 70.348 68.868 0.028 0.000 0.891 108 T HN -0.071 nan 8.240 nan 0.000 0.526 109 P HA 0.430 nan 4.420 nan 0.000 0.282 109 P C -0.810 176.595 177.300 0.175 0.000 1.249 109 P CA -0.646 62.558 63.100 0.175 0.000 0.806 109 P CB 1.117 33.015 31.700 0.329 0.000 0.984 110 S N 1.664 117.475 115.700 0.185 0.000 2.561 110 S HA 0.481 4.980 4.470 0.047 0.000 0.303 110 S C -0.269 174.376 174.600 0.074 0.000 1.110 110 S CA -0.628 57.655 58.200 0.137 0.000 1.034 110 S CB 0.472 63.739 63.200 0.111 0.000 1.010 110 S HN 0.269 nan 8.310 nan 0.000 0.482 111 L N 4.223 125.464 121.223 0.030 0.000 2.292 111 L HA 0.529 4.898 4.340 0.047 0.000 0.284 111 L C -0.592 176.047 176.870 -0.385 0.000 1.065 111 L CA -0.700 54.011 54.840 -0.215 0.000 0.806 111 L CB 0.654 42.593 42.059 -0.200 0.000 1.175 111 L HN 0.418 nan 8.230 nan 0.000 0.431 112 I N 3.100 123.323 120.570 -0.579 0.000 2.377 112 I HA 0.442 4.641 4.170 0.047 0.000 0.293 112 I C -0.280 175.482 176.117 -0.592 0.000 0.987 112 I CA -0.228 60.765 61.300 -0.512 0.000 1.185 112 I CB 1.182 38.748 38.000 -0.724 0.000 1.341 112 I HN 0.343 nan 8.210 nan 0.000 0.455 113 F N 2.593 122.518 119.950 -0.041 0.000 2.631 113 F HA 0.367 4.923 4.527 0.047 0.000 0.328 113 F C 0.662 176.485 175.800 0.038 0.000 1.067 113 F CA -1.026 56.978 58.000 0.007 0.000 0.969 113 F CB 0.901 39.925 39.000 0.040 0.000 1.332 113 F HN 0.495 nan 8.300 nan 0.000 0.490 114 E N 0.413 120.768 120.200 0.258 0.000 2.467 114 E HA -0.091 4.287 4.350 0.047 0.000 0.264 114 E C -1.353 175.386 176.600 0.230 0.000 1.020 114 E CA -0.233 56.286 56.400 0.200 0.000 0.945 114 E CB 0.475 30.261 29.700 0.143 0.000 0.942 114 E HN 0.588 nan 8.360 nan 0.000 0.449 115 Y N 2.820 123.183 120.300 0.105 0.000 2.319 115 Y HA 0.343 4.922 4.550 0.048 0.000 0.328 115 Y C -0.957 174.988 175.900 0.075 0.000 1.133 115 Y CA -0.584 57.572 58.100 0.093 0.000 1.265 115 Y CB 0.965 39.476 38.460 0.086 0.000 1.218 115 Y HN 0.334 nan 8.280 nan 0.000 0.508 116 V N 6.337 125.864 119.914 -0.645 0.000 2.483 116 V HA 0.163 4.312 4.120 0.047 0.000 0.297 116 V C -0.618 174.901 176.094 -0.959 0.000 1.027 116 V CA -1.196 60.763 62.300 -0.569 0.000 0.855 116 V CB 1.543 33.214 31.823 -0.253 0.000 0.995 116 V HN 0.772 nan 8.190 nan 0.000 0.424 117 N N 4.135 122.410 118.700 -0.708 0.000 2.605 117 N HA 0.069 4.837 4.740 0.047 0.000 0.258 117 N C -0.088 175.331 175.510 -0.151 0.000 1.156 117 N CA 0.098 52.925 53.050 -0.371 0.000 1.008 117 N CB -0.088 38.423 38.487 0.040 0.000 1.354 117 N HN 0.774 nan 8.380 nan 0.000 0.509 118 N N 1.203 119.807 118.700 -0.159 0.000 2.508 118 N HA 0.161 4.929 4.740 0.047 0.000 0.264 118 N C -1.016 174.472 175.510 -0.036 0.000 1.216 118 N CA 0.202 53.201 53.050 -0.084 0.000 0.943 118 N CB 0.611 39.044 38.487 -0.089 0.000 1.113 118 N HN 0.232 nan 8.380 nan 0.000 0.447 119 T N 1.802 116.337 114.554 -0.032 0.000 2.770 119 T HA 0.142 4.520 4.350 0.047 0.000 0.283 119 T C -0.771 173.888 174.700 -0.069 0.000 0.988 119 T CA -0.530 61.550 62.100 -0.034 0.000 0.957 119 T CB 0.460 69.319 68.868 -0.014 0.000 0.930 119 T HN 0.622 nan 8.240 nan 0.000 0.443 120 D N 1.998 122.342 120.400 -0.093 0.000 2.583 120 D HA -0.077 4.591 4.640 0.047 0.000 0.232 120 D C 1.269 177.417 176.300 -0.253 0.000 1.128 120 D CA -0.214 53.693 54.000 -0.155 0.000 0.859 120 D CB 0.335 41.015 40.800 -0.200 0.000 1.169 120 D HN 0.533 nan 8.370 nan 0.000 0.481 121 F N 3.059 122.747 119.950 -0.437 0.000 2.250 121 F HA -0.099 4.457 4.527 0.049 0.000 0.301 121 F C 1.607 177.052 175.800 -0.593 0.000 1.077 121 F CA 0.781 58.305 58.000 -0.793 0.000 1.348 121 F CB -0.395 37.762 39.000 -1.406 0.000 1.040 121 F HN 0.212 nan 8.300 nan 0.000 0.509 122 K N 0.913 120.593 120.400 -1.200 0.000 2.148 122 K HA 0.006 4.354 4.320 0.047 0.000 0.204 122 K C 2.232 178.600 176.600 -0.387 0.000 1.050 122 K CA 1.266 57.040 56.287 -0.856 0.000 0.942 122 K CB -0.490 31.520 32.500 -0.816 0.000 0.724 122 K HN 0.382 nan 8.250 nan 0.000 0.446 123 V N 1.075 120.797 119.914 -0.319 0.000 2.492 123 V HA -0.127 4.021 4.120 0.047 0.000 0.241 123 V C 2.172 178.209 176.094 -0.095 0.000 1.041 123 V CA 0.631 62.831 62.300 -0.165 0.000 1.057 123 V CB -0.220 31.517 31.823 -0.142 0.000 0.711 123 V HN 0.101 nan 8.190 nan 0.000 0.468 124 L N -0.489 120.674 121.223 -0.099 0.000 2.017 124 L HA -0.160 4.209 4.340 0.047 0.000 0.208 124 L C 2.384 179.309 176.870 0.091 0.000 1.073 124 L CA 2.301 57.124 54.840 -0.028 0.000 0.745 124 L CB -0.811 41.227 42.059 -0.034 0.000 0.894 124 L HN 0.318 nan 8.230 nan 0.000 0.432 125 Y N 0.066 120.333 120.300 -0.054 0.000 2.242 125 Y HA -0.006 4.574 4.550 0.050 0.000 0.291 125 Y C -0.295 175.604 175.900 -0.002 0.000 1.137 125 Y CA 0.189 58.281 58.100 -0.013 0.000 1.181 125 Y CB -2.480 36.016 38.460 0.060 0.000 0.989 125 Y HN 0.334 nan 8.280 nan 0.000 0.527 126 P HA -0.069 nan 4.420 nan 0.000 0.230 126 P C 1.446 178.800 177.300 0.089 0.000 1.158 126 P CA 1.797 64.955 63.100 0.097 0.000 0.769 126 P CB -0.283 31.450 31.700 0.056 0.000 0.807 127 T N -4.027 110.573 114.554 0.076 0.000 3.067 127 T HA 0.089 4.467 4.350 0.047 0.000 0.257 127 T C 0.777 175.542 174.700 0.109 0.000 1.105 127 T CA -0.019 62.130 62.100 0.080 0.000 1.104 127 T CB -0.808 68.103 68.868 0.071 0.000 0.925 127 T HN -0.051 nan 8.240 nan 0.000 0.498 128 L N 4.094 125.374 121.223 0.095 0.000 2.513 128 L HA 0.198 4.566 4.340 0.047 0.000 0.272 128 L C 1.135 178.100 176.870 0.158 0.000 1.187 128 L CA -0.477 54.437 54.840 0.123 0.000 0.895 128 L CB 0.060 42.162 42.059 0.072 0.000 1.147 128 L HN 0.394 nan 8.230 nan 0.000 0.483 129 T N -1.736 112.928 114.554 0.182 0.000 2.802 129 T HA -0.040 4.338 4.350 0.047 0.000 0.305 129 T C 0.909 175.711 174.700 0.170 0.000 1.053 129 T CA -0.461 61.751 62.100 0.186 0.000 1.058 129 T CB 1.033 70.002 68.868 0.168 0.000 0.988 129 T HN 0.672 nan 8.240 nan 0.000 0.539 130 D N -0.446 120.060 120.400 0.178 0.000 2.133 130 D HA -0.231 4.437 4.640 0.047 0.000 0.195 130 D C 1.574 177.928 176.300 0.091 0.000 0.997 130 D CA 1.496 55.558 54.000 0.104 0.000 0.840 130 D CB -0.488 40.371 40.800 0.099 0.000 0.947 130 D HN 0.699 nan 8.370 nan 0.000 0.452 131 Y N 1.004 121.304 120.300 0.001 0.000 2.224 131 Y HA -0.131 4.447 4.550 0.047 0.000 0.289 131 Y C 1.762 177.670 175.900 0.014 0.000 1.146 131 Y CA 1.917 59.996 58.100 -0.035 0.000 1.182 131 Y CB -0.206 38.220 38.460 -0.057 0.000 0.983 131 Y HN -0.026 nan 8.280 nan 0.000 0.524 132 D N 0.116 120.542 120.400 0.044 0.000 2.144 132 D HA -0.184 4.484 4.640 0.047 0.000 0.200 132 D C 2.361 178.714 176.300 0.089 0.000 0.978 132 D CA 1.517 55.541 54.000 0.040 0.000 0.833 132 D CB -0.244 40.725 40.800 0.280 0.000 0.961 132 D HN 0.433 nan 8.370 nan 0.000 0.470 133 I N 1.082 121.705 120.570 0.089 0.000 2.127 133 I HA -0.304 3.894 4.170 0.047 0.000 0.241 133 I C 2.606 178.817 176.117 0.156 0.000 1.075 133 I CA 1.204 62.572 61.300 0.114 0.000 1.334 133 I CB -0.165 37.880 38.000 0.075 0.000 1.040 133 I HN -0.064 nan 8.210 nan 0.000 0.405 134 R N -0.276 120.229 120.500 0.008 0.000 2.112 134 R HA -0.275 4.093 4.340 0.047 0.000 0.242 134 R C 2.418 178.726 176.300 0.014 0.000 1.137 134 R CA 2.372 58.405 56.100 -0.112 0.000 0.944 134 R CB -0.842 29.113 30.300 -0.575 0.000 0.857 134 R HN 0.391 nan 8.270 nan 0.000 0.435 135 Y N 0.117 120.184 120.300 -0.387 0.000 2.163 135 Y HA -0.240 4.340 4.550 0.050 0.000 0.288 135 Y C 1.871 177.643 175.900 -0.214 0.000 1.136 135 Y CA 1.396 59.236 58.100 -0.434 0.000 1.147 135 Y CB -0.321 37.709 38.460 -0.718 0.000 0.987 135 Y HN -0.003 nan 8.280 nan 0.000 0.509 136 Y N -0.323 119.938 120.300 -0.065 0.000 2.337 136 Y HA -0.137 4.441 4.550 0.047 0.000 0.293 136 Y C 2.422 178.231 175.900 -0.151 0.000 1.123 136 Y CA 0.618 58.624 58.100 -0.157 0.000 1.201 136 Y CB -0.354 38.096 38.460 -0.017 0.000 1.011 136 Y HN 0.141 nan 8.280 nan 0.000 0.545 137 I N -1.268 119.369 120.570 0.111 0.000 2.226 137 I HA -0.352 3.847 4.170 0.047 0.000 0.245 137 I C 2.150 178.215 176.117 -0.088 0.000 1.100 137 I CA 1.578 62.936 61.300 0.096 0.000 1.374 137 I CB -1.277 36.887 38.000 0.273 0.000 1.057 137 I HN 0.219 nan 8.210 nan 0.000 0.413 138 Y N 2.318 122.422 120.300 -0.327 0.000 2.151 138 Y HA -0.277 4.285 4.550 0.020 0.000 0.284 138 Y C 2.636 178.262 175.900 -0.457 0.000 1.166 138 Y CA 1.846 59.565 58.100 -0.636 0.000 1.163 138 Y CB -0.024 38.069 38.460 -0.612 0.000 0.974 138 Y HN 0.171 nan 8.280 nan 0.000 0.511 139 E N -0.291 119.694 120.200 -0.358 0.000 2.072 139 E HA -0.191 4.187 4.350 0.047 0.000 0.191 139 E C 2.208 178.652 176.600 -0.261 0.000 0.985 139 E CA 1.167 57.369 56.400 -0.330 0.000 0.801 139 E CB -0.748 28.768 29.700 -0.306 0.000 0.750 139 E HN 0.463 nan 8.360 nan 0.000 0.452 140 L N 0.973 122.073 121.223 -0.206 0.000 2.017 140 L HA -0.124 4.244 4.340 0.047 0.000 0.208 140 L C 2.277 179.011 176.870 -0.227 0.000 1.073 140 L CA 1.382 56.117 54.840 -0.176 0.000 0.745 140 L CB -0.705 41.272 42.059 -0.137 0.000 0.894 140 L HN 0.053 nan 8.230 nan 0.000 0.432 141 L N -0.484 120.563 121.223 -0.294 0.000 2.081 141 L HA -0.288 4.080 4.340 0.047 0.000 0.212 141 L C 2.564 179.220 176.870 -0.357 0.000 1.080 141 L CA 1.646 56.282 54.840 -0.340 0.000 0.754 141 L CB -0.739 41.048 42.059 -0.453 0.000 0.893 141 L HN 0.270 nan 8.230 nan 0.000 0.433 142 K N -0.055 120.091 120.400 -0.423 0.000 2.103 142 K HA -0.182 4.166 4.320 0.047 0.000 0.207 142 K C 2.255 178.754 176.600 -0.169 0.000 1.048 142 K CA 1.433 57.532 56.287 -0.313 0.000 0.930 142 K CB -0.307 32.010 32.500 -0.304 0.000 0.716 142 K HN 0.350 nan 8.250 nan 0.000 0.444 143 A N 1.224 123.957 122.820 -0.144 0.000 1.898 143 A HA -0.089 4.259 4.320 0.047 0.000 0.216 143 A C 2.108 179.666 177.584 -0.043 0.000 1.181 143 A CA 1.087 53.104 52.037 -0.034 0.000 0.620 143 A CB -0.494 18.503 19.000 -0.006 0.000 0.819 143 A HN 0.135 nan 8.150 nan 0.000 0.442 144 L N -0.740 120.372 121.223 -0.185 0.000 2.056 144 L HA -0.169 4.199 4.340 0.047 0.000 0.207 144 L C 2.409 178.951 176.870 -0.546 0.000 1.078 144 L CA 1.698 56.284 54.840 -0.424 0.000 0.749 144 L CB -0.559 41.271 42.059 -0.382 0.000 0.901 144 L HN 0.430 nan 8.230 nan 0.000 0.433 145 D N -0.676 119.564 120.400 -0.266 0.000 2.123 145 D HA -0.291 4.377 4.640 0.047 0.000 0.196 145 D C 2.051 178.262 176.300 -0.148 0.000 0.992 145 D CA 1.398 55.319 54.000 -0.133 0.000 0.833 145 D CB -0.062 40.702 40.800 -0.060 0.000 0.954 145 D HN 0.284 nan 8.370 nan 0.000 0.455 146 Y N 0.767 120.939 120.300 -0.212 0.000 2.163 146 Y HA -0.187 4.387 4.550 0.040 0.000 0.288 146 Y C 2.608 178.385 175.900 -0.205 0.000 1.136 146 Y CA 1.865 59.849 58.100 -0.195 0.000 1.147 146 Y CB -0.787 37.584 38.460 -0.149 0.000 0.987 146 Y HN 0.366 nan 8.280 nan 0.000 0.509 147 C N -0.443 118.752 119.300 -0.175 0.000 2.429 147 C HA -0.153 4.335 4.460 0.047 0.000 0.277 147 C C 2.445 177.344 174.990 -0.152 0.000 1.262 147 C CA 1.405 60.325 59.018 -0.162 0.000 1.733 147 C CB -1.836 26.018 27.740 0.190 0.000 2.010 147 C HN 0.635 nan 8.230 nan 0.000 0.483 148 H N 2.228 121.143 119.070 -0.258 0.000 2.319 148 H HA -0.135 4.445 4.556 0.040 0.000 0.299 148 H C 2.670 177.426 175.328 -0.953 0.000 1.092 148 H CA 1.800 57.494 56.048 -0.589 0.000 1.302 148 H CB -0.133 29.329 29.762 -0.500 0.000 1.373 148 H HN 0.724 nan 8.280 nan 0.000 0.497 149 S N 0.602 115.669 115.700 -1.055 0.000 2.474 149 S HA -0.111 4.387 4.470 0.047 0.000 0.235 149 S C 1.588 175.708 174.600 -0.801 0.000 0.997 149 S CA 0.755 58.000 58.200 -1.592 0.000 0.949 149 S CB 0.114 62.658 63.200 -1.092 0.000 0.766 149 S HN 0.336 nan 8.310 nan 0.000 0.517 150 Q N 0.485 119.940 119.800 -0.576 0.000 2.280 150 Q HA 0.324 4.692 4.340 0.047 0.000 0.201 150 Q C 1.266 177.259 176.000 -0.012 0.000 0.890 150 Q CA 0.564 56.178 55.803 -0.315 0.000 0.947 150 Q CB 0.260 28.781 28.738 -0.361 0.000 1.081 150 Q HN 0.779 nan 8.270 nan 0.000 0.502 151 G N 1.062 109.875 108.800 0.021 0.000 2.141 151 G HA2 -0.236 3.752 3.960 0.047 0.000 0.231 151 G HA3 -0.236 3.752 3.960 0.047 0.000 0.231 151 G C 0.074 175.174 174.900 0.333 0.000 0.984 151 G CA -0.099 45.183 45.100 0.304 0.000 0.660 151 G HN 0.319 nan 8.290 nan 0.000 0.525 152 I N 0.731 121.458 120.570 0.261 0.000 2.509 152 I HA 0.575 4.773 4.170 0.047 0.000 0.293 152 I C 0.476 176.844 176.117 0.418 0.000 1.020 152 I CA -0.999 60.407 61.300 0.177 0.000 1.088 152 I CB 1.796 39.752 38.000 -0.074 0.000 1.267 152 I HN -0.009 nan 8.210 nan 0.000 0.430 153 M N 4.343 124.106 119.600 0.270 0.000 2.300 153 M HA 0.308 4.816 4.480 0.047 0.000 0.348 153 M C 0.976 177.412 176.300 0.227 0.000 1.151 153 M CA -0.637 54.841 55.300 0.297 0.000 1.046 153 M CB 1.748 34.379 32.600 0.051 0.000 1.647 153 M HN 0.603 nan 8.290 nan 0.000 0.451 154 H N 3.925 123.073 119.070 0.130 0.000 2.403 154 H HA 0.069 4.654 4.556 0.048 0.000 0.298 154 H C 0.464 175.701 175.328 -0.152 0.000 1.059 154 H CA 1.710 57.676 56.048 -0.137 0.000 1.363 154 H CB 0.500 30.021 29.762 -0.401 0.000 1.410 154 H HN 0.763 nan 8.280 nan 0.000 0.528 155 R N -0.042 120.497 120.500 0.066 0.000 4.000 155 R HA -0.199 4.169 4.340 0.047 0.000 0.348 155 R C -0.571 175.723 176.300 -0.010 0.000 1.204 155 R CA 1.138 57.237 56.100 -0.002 0.000 0.987 155 R CB -1.598 28.675 30.300 -0.043 0.000 1.446 155 R HN 0.330 nan 8.270 nan 0.000 0.555 156 D N -0.133 120.340 120.400 0.121 0.000 3.216 156 D HA 0.132 4.800 4.640 0.047 0.000 0.348 156 D C -0.723 175.593 176.300 0.026 0.000 1.407 156 D CA -0.192 53.833 54.000 0.043 0.000 0.744 156 D CB 0.748 41.494 40.800 -0.090 0.000 1.264 156 D HN -0.024 nan 8.370 nan 0.000 0.543 157 V N 2.726 122.595 119.914 -0.074 0.000 2.485 157 V HA 0.232 4.380 4.120 0.047 0.000 0.287 157 V C 0.478 176.313 176.094 -0.432 0.000 1.022 157 V CA 0.629 62.738 62.300 -0.318 0.000 1.067 157 V CB 0.213 31.885 31.823 -0.251 0.000 0.967 157 V HN 0.320 nan 8.190 nan 0.000 0.479 158 K N 4.386 124.450 120.400 -0.560 0.000 2.607 158 K HA 0.487 4.835 4.320 0.047 0.000 0.287 158 K C -2.900 173.374 176.600 -0.543 0.000 0.996 158 K CA -1.615 54.127 56.287 -0.909 0.000 0.876 158 K CB 1.502 33.359 32.500 -1.073 0.000 1.496 158 K HN 0.061 nan 8.250 nan 0.000 0.415 159 P HA -0.175 nan 4.420 nan 0.000 0.218 159 P C 0.599 177.523 177.300 -0.627 0.000 1.148 159 P CA 1.333 64.010 63.100 -0.706 0.000 0.822 159 P CB -0.206 30.516 31.700 -1.629 0.000 0.784 160 H N -1.424 117.303 119.070 -0.572 0.000 2.456 160 H HA 0.015 4.599 4.556 0.046 0.000 0.296 160 H C 0.791 176.008 175.328 -0.184 0.000 1.079 160 H CA 0.756 56.678 56.048 -0.210 0.000 1.322 160 H CB -0.464 29.239 29.762 -0.100 0.000 1.388 160 H HN 0.194 nan 8.280 nan 0.000 0.538 161 N N 0.738 119.366 118.700 -0.119 0.000 2.268 161 N HA 0.068 4.836 4.740 0.047 0.000 0.204 161 N C -0.452 174.942 175.510 -0.194 0.000 1.124 161 N CA 0.128 53.081 53.050 -0.161 0.000 0.838 161 N CB 1.211 39.585 38.487 -0.189 0.000 0.994 161 N HN 0.003 nan 8.380 nan 0.000 0.489 162 V N 2.286 122.097 119.914 -0.172 0.000 2.325 162 V HA 0.314 4.463 4.120 0.047 0.000 0.280 162 V C -0.211 175.826 176.094 -0.096 0.000 1.016 162 V CA -0.578 61.639 62.300 -0.139 0.000 0.818 162 V CB 1.440 33.185 31.823 -0.131 0.000 1.019 162 V HN 0.062 nan 8.190 nan 0.000 0.434 163 M N 5.931 125.477 119.600 -0.089 0.000 2.146 163 M HA 0.484 4.992 4.480 0.047 0.000 0.352 163 M C -0.491 175.762 176.300 -0.078 0.000 1.343 163 M CA 0.149 55.398 55.300 -0.084 0.000 1.115 163 M CB 0.752 33.295 32.600 -0.095 0.000 1.657 163 M HN 0.388 nan 8.290 nan 0.000 0.471 164 I N 2.670 123.187 120.570 -0.088 0.000 2.411 164 I HA 0.156 4.354 4.170 0.047 0.000 0.284 164 I C -0.005 176.087 176.117 -0.040 0.000 1.012 164 I CA -0.659 60.576 61.300 -0.109 0.000 1.119 164 I CB 1.732 39.551 38.000 -0.302 0.000 1.261 164 I HN 0.473 nan 8.210 nan 0.000 0.448 165 D N 5.259 125.671 120.400 0.021 0.000 2.422 165 D HA -0.004 4.664 4.640 0.047 0.000 0.227 165 D C 0.974 177.385 176.300 0.184 0.000 1.190 165 D CA 0.170 54.212 54.000 0.071 0.000 0.905 165 D CB 0.475 41.304 40.800 0.048 0.000 1.034 165 D HN 0.443 nan 8.370 nan 0.000 0.507 166 H N 2.866 121.977 119.070 0.068 0.000 2.546 166 H HA 0.028 4.611 4.556 0.046 0.000 0.277 166 H C 1.423 176.836 175.328 0.142 0.000 1.004 166 H CA 1.163 57.299 56.048 0.146 0.000 1.231 166 H CB 0.462 30.282 29.762 0.096 0.000 1.382 166 H HN 0.542 nan 8.280 nan 0.000 0.580 167 E N -0.194 120.059 120.200 0.089 0.000 2.060 167 E HA -0.032 4.346 4.350 0.047 0.000 0.189 167 E C 1.424 178.036 176.600 0.020 0.000 0.974 167 E CA 0.425 56.829 56.400 0.006 0.000 0.808 167 E CB 0.152 29.874 29.700 0.036 0.000 0.768 167 E HN 0.460 nan 8.360 nan 0.000 0.453 168 L N 0.677 121.941 121.223 0.069 0.000 2.599 168 L HA 0.163 4.532 4.340 0.047 0.000 0.230 168 L C 0.273 177.208 176.870 0.108 0.000 1.141 168 L CA 0.126 55.010 54.840 0.072 0.000 0.877 168 L CB -0.226 41.879 42.059 0.076 0.000 1.009 168 L HN 0.155 nan 8.230 nan 0.000 0.447 169 R N 0.794 121.388 120.500 0.157 0.000 3.405 169 R HA -0.212 4.157 4.340 0.047 0.000 0.258 169 R C 0.239 176.798 176.300 0.433 0.000 1.030 169 R CA 0.687 56.964 56.100 0.294 0.000 0.691 169 R CB -1.628 28.677 30.300 0.008 0.000 1.093 169 R HN 0.323 nan 8.270 nan 0.000 0.448 170 K N 1.131 121.735 120.400 0.339 0.000 2.182 170 K HA 0.585 4.934 4.320 0.047 0.000 0.262 170 K C -0.884 175.838 176.600 0.204 0.000 0.957 170 K CA -0.724 55.703 56.287 0.233 0.000 0.842 170 K CB 1.218 33.795 32.500 0.129 0.000 1.099 170 K HN 0.170 nan 8.250 nan 0.000 0.438 171 L N 3.675 124.985 121.223 0.144 0.000 2.408 171 L HA 0.622 4.990 4.340 0.047 0.000 0.268 171 L C -1.360 175.521 176.870 0.017 0.000 0.986 171 L CA -0.735 54.147 54.840 0.070 0.000 0.820 171 L CB 1.536 43.655 42.059 0.099 0.000 1.303 171 L HN 0.675 nan 8.230 nan 0.000 0.411 172 R N 4.063 124.557 120.500 -0.009 0.000 2.628 172 R HA 0.482 4.851 4.340 0.047 0.000 0.288 172 R C -1.401 174.896 176.300 -0.006 0.000 0.980 172 R CA -0.910 55.191 56.100 0.002 0.000 0.891 172 R CB 2.026 32.326 30.300 -0.000 0.000 1.188 172 R HN 0.486 nan 8.270 nan 0.000 0.450 173 L N 4.981 126.235 121.223 0.051 0.000 2.281 173 L HA 0.455 4.824 4.340 0.047 0.000 0.285 173 L C 0.096 177.064 176.870 0.163 0.000 1.074 173 L CA -0.103 54.745 54.840 0.015 0.000 0.817 173 L CB 0.158 42.234 42.059 0.028 0.000 1.168 173 L HN 0.677 nan 8.230 nan 0.000 0.434 174 I N 0.503 121.053 120.570 -0.034 0.000 3.436 174 I HA 0.597 4.796 4.170 0.047 0.000 0.296 174 I C -0.411 175.590 176.117 -0.193 0.000 1.143 174 I CA -0.888 60.393 61.300 -0.032 0.000 1.009 174 I CB 1.387 39.300 38.000 -0.145 0.000 1.301 174 I HN 0.540 nan 8.210 nan 0.000 0.503 175 D N 1.487 121.802 120.400 -0.142 0.000 3.357 175 D HA -0.204 4.464 4.640 0.047 0.000 0.238 175 D C -0.693 175.370 176.300 -0.394 0.000 1.126 175 D CA 0.758 54.660 54.000 -0.165 0.000 0.984 175 D CB -0.499 40.221 40.800 -0.133 0.000 0.925 175 D HN 0.689 nan 8.370 nan 0.000 0.414 176 W N 0.787 121.991 121.300 -0.160 0.000 3.388 176 W HA 0.369 5.054 4.660 0.041 0.000 0.324 176 W C 2.246 178.618 176.519 -0.246 0.000 1.250 176 W CA 0.209 57.395 57.345 -0.265 0.000 1.809 176 W CB 0.071 29.449 29.460 -0.136 0.000 1.083 176 W HN 0.434 nan 8.180 nan 0.000 0.685 177 G N 0.350 109.088 108.800 -0.103 0.000 2.462 177 G HA2 -0.209 3.780 3.960 0.047 0.000 0.220 177 G HA3 -0.209 3.780 3.960 0.047 0.000 0.220 177 G C 1.252 176.018 174.900 -0.223 0.000 1.121 177 G CA 0.649 45.661 45.100 -0.146 0.000 0.758 177 G HN 0.292 nan 8.290 nan 0.000 0.559 178 L N 0.428 121.493 121.223 -0.263 0.000 2.607 178 L HA 0.385 4.753 4.340 0.047 0.000 0.228 178 L C 1.576 178.334 176.870 -0.186 0.000 1.123 178 L CA -0.461 54.248 54.840 -0.218 0.000 0.890 178 L CB 0.062 42.002 42.059 -0.199 0.000 1.103 178 L HN 0.197 nan 8.230 nan 0.000 0.468 179 A N 0.689 123.385 122.820 -0.206 0.000 2.386 179 A HA 0.387 4.735 4.320 0.047 0.000 0.248 179 A C -0.150 177.380 177.584 -0.089 0.000 1.082 179 A CA 0.214 52.174 52.037 -0.128 0.000 0.789 179 A CB 0.720 19.735 19.000 0.026 0.000 1.025 179 A HN 0.207 nan 8.150 nan 0.000 0.490 180 E N -0.029 120.128 120.200 -0.071 0.000 2.390 180 E HA 0.591 4.969 4.350 0.047 0.000 0.277 180 E C -1.583 175.005 176.600 -0.020 0.000 0.939 180 E CA -0.605 55.792 56.400 -0.004 0.000 0.769 180 E CB 0.722 30.441 29.700 0.031 0.000 1.251 180 E HN 0.376 nan 8.360 nan 0.000 0.450 181 F N 1.898 121.915 119.950 0.112 0.000 2.418 181 F HA 0.256 4.812 4.527 0.048 0.000 0.341 181 F C 0.052 175.819 175.800 -0.054 0.000 1.120 181 F CA 0.014 58.052 58.000 0.064 0.000 1.232 181 F CB 0.474 39.532 39.000 0.098 0.000 1.175 181 F HN 0.377 nan 8.300 nan 0.000 0.569 182 Y N 2.293 122.548 120.300 -0.074 0.000 2.367 182 Y HA 0.369 4.951 4.550 0.054 0.000 0.342 182 Y C -0.947 174.770 175.900 -0.306 0.000 0.979 182 Y CA -0.742 57.242 58.100 -0.193 0.000 1.161 182 Y CB 0.078 38.311 38.460 -0.378 0.000 1.155 182 Y HN 0.532 nan 8.280 nan 0.000 0.503 183 H N 6.712 125.304 119.070 -0.796 0.000 2.727 183 H HA 0.329 4.914 4.556 0.049 0.000 0.330 183 H C -2.508 172.310 175.328 -0.851 0.000 0.986 183 H CA -2.355 53.301 56.048 -0.653 0.000 1.251 183 H CB 1.223 30.715 29.762 -0.449 0.000 1.493 183 H HN 0.531 nan 8.280 nan 0.000 0.515 184 P HA -0.072 nan 4.420 nan 0.000 0.256 184 P C 1.094 178.292 177.300 -0.170 0.000 1.173 184 P CA 1.468 64.433 63.100 -0.225 0.000 0.768 184 P CB 0.316 32.006 31.700 -0.017 0.000 0.758 185 G N 2.277 111.019 108.800 -0.097 0.000 2.189 185 G HA2 -0.340 3.648 3.960 0.047 0.000 0.267 185 G HA3 -0.340 3.648 3.960 0.047 0.000 0.267 185 G C 0.414 175.222 174.900 -0.154 0.000 0.975 185 G CA 0.412 45.473 45.100 -0.064 0.000 0.644 185 G HN 0.712 nan 8.290 nan 0.000 0.537 186 K N 1.243 121.490 120.400 -0.255 0.000 2.440 186 K HA 0.247 4.596 4.320 0.047 0.000 0.270 186 K C 0.414 176.713 176.600 -0.502 0.000 0.980 186 K CA 0.663 56.716 56.287 -0.390 0.000 0.953 186 K CB 0.265 32.483 32.500 -0.470 0.000 0.925 186 K HN 0.371 nan 8.250 nan 0.000 0.497 187 E N 3.646 123.524 120.200 -0.536 0.000 2.187 187 E HA 0.195 4.573 4.350 0.047 0.000 0.268 187 E C -1.337 174.910 176.600 -0.587 0.000 0.896 187 E CA -0.597 55.541 56.400 -0.437 0.000 0.766 187 E CB 0.813 30.384 29.700 -0.215 0.000 1.142 187 E HN 0.469 nan 8.360 nan 0.000 0.408 188 Y N 0.847 121.014 120.300 -0.222 0.000 2.528 188 Y HA 0.268 4.847 4.550 0.048 0.000 0.335 188 Y C 0.889 176.785 175.900 -0.006 0.000 1.093 188 Y CA -1.150 56.840 58.100 -0.183 0.000 1.134 188 Y CB 1.485 39.642 38.460 -0.505 0.000 1.253 188 Y HN 0.464 nan 8.280 nan 0.000 0.478 189 N N 0.951 119.795 118.700 0.240 0.000 2.458 189 N HA -0.016 4.753 4.740 0.047 0.000 0.258 189 N C 0.607 176.293 175.510 0.293 0.000 1.219 189 N CA 0.236 53.407 53.050 0.202 0.000 0.902 189 N CB 1.475 40.059 38.487 0.162 0.000 1.076 189 N HN 0.660 nan 8.380 nan 0.000 0.455 190 V N 1.835 121.876 119.914 0.213 0.000 3.608 190 V HA 0.230 4.378 4.120 0.047 0.000 0.269 190 V C 0.687 176.821 176.094 0.067 0.000 1.245 190 V CA 0.468 62.869 62.300 0.168 0.000 1.138 190 V CB -0.343 31.546 31.823 0.109 0.000 0.841 190 V HN 0.453 nan 8.190 nan 0.000 0.451 191 R N 1.886 122.430 120.500 0.073 0.000 4.138 191 R HA 0.494 4.862 4.340 0.047 0.000 0.206 191 R C -0.045 176.279 176.300 0.040 0.000 1.667 191 R CA 0.222 56.347 56.100 0.041 0.000 1.481 191 R CB 0.319 30.644 30.300 0.041 0.000 1.388 191 R HN 0.626 nan 8.270 nan 0.000 0.776 192 V N -2.646 117.277 119.914 0.015 0.000 3.184 192 V HA 0.959 5.107 4.120 0.047 0.000 0.308 192 V C 0.563 176.645 176.094 -0.020 0.000 1.243 192 V CA -0.796 61.503 62.300 -0.001 0.000 1.058 192 V CB 1.210 33.036 31.823 0.004 0.000 1.183 192 V HN 0.558 nan 8.190 nan 0.000 0.471 193 A N 0.154 122.961 122.820 -0.022 0.000 6.641 193 A HA 0.023 4.371 4.320 0.047 0.000 0.244 193 A C 0.259 177.854 177.584 0.018 0.000 2.164 193 A CA 0.706 52.748 52.037 0.008 0.000 0.704 193 A CB -2.406 16.619 19.000 0.041 0.000 0.982 193 A HN 2.121 nan 8.150 nan 0.000 0.376 194 S N -1.349 114.387 115.700 0.059 0.000 2.648 194 S HA 0.637 5.136 4.470 0.047 0.000 0.305 194 S C 1.181 175.799 174.600 0.030 0.000 1.094 194 S CA 0.019 58.231 58.200 0.020 0.000 0.983 194 S CB 1.768 64.970 63.200 0.002 0.000 1.101 194 S HN 0.933 nan 8.310 nan 0.000 0.514 195 R N 0.054 120.447 120.500 -0.178 0.000 2.083 195 R HA -0.144 4.224 4.340 0.047 0.000 0.237 195 R C 1.058 177.319 176.300 -0.065 0.000 1.137 195 R CA 1.947 57.930 56.100 -0.195 0.000 0.951 195 R CB -0.481 29.625 30.300 -0.323 0.000 0.851 195 R HN 0.728 nan 8.270 nan 0.000 0.434 196 Y N -1.012 119.329 120.300 0.069 0.000 2.639 196 Y HA -0.056 4.521 4.550 0.046 0.000 0.297 196 Y C 0.834 176.487 175.900 -0.410 0.000 1.151 196 Y CA 0.494 58.472 58.100 -0.203 0.000 1.335 196 Y CB -0.136 38.074 38.460 -0.417 0.000 0.994 196 Y HN 0.082 nan 8.280 nan 0.000 0.548 197 F N -0.840 119.294 119.950 0.306 0.000 2.729 197 F HA 0.275 4.829 4.527 0.045 0.000 0.315 197 F C 0.564 176.557 175.800 0.322 0.000 1.102 197 F CA -0.933 57.253 58.000 0.310 0.000 1.204 197 F CB 0.168 39.269 39.000 0.169 0.000 1.052 197 F HN -0.350 nan 8.300 nan 0.000 0.551 198 K N 1.121 121.701 120.400 0.300 0.000 2.298 198 K HA 0.419 4.767 4.320 0.047 0.000 0.280 198 K C 0.753 177.322 176.600 -0.052 0.000 1.032 198 K CA -0.310 56.040 56.287 0.105 0.000 0.958 198 K CB 0.794 33.293 32.500 -0.002 0.000 0.978 198 K HN 0.182 nan 8.250 nan 0.000 0.472 199 G N 3.043 111.676 108.800 -0.278 0.000 2.527 199 G HA2 0.071 4.059 3.960 0.047 0.000 0.248 199 G HA3 0.071 4.059 3.960 0.047 0.000 0.248 199 G C -1.733 172.776 174.900 -0.651 0.000 1.231 199 G CA -1.316 43.293 45.100 -0.817 0.000 0.838 199 G HN 0.372 nan 8.290 nan 0.000 0.570 200 P HA -0.236 nan 4.420 nan 0.000 0.218 200 P C 1.954 179.192 177.300 -0.103 0.000 1.154 200 P CA 1.818 64.711 63.100 -0.345 0.000 0.872 200 P CB 0.182 31.713 31.700 -0.281 0.000 0.790 201 E N 0.098 120.224 120.200 -0.123 0.000 2.097 201 E HA -0.203 4.176 4.350 0.047 0.000 0.196 201 E C 2.022 178.559 176.600 -0.104 0.000 1.000 201 E CA 1.412 57.771 56.400 -0.070 0.000 0.804 201 E CB -1.475 28.103 29.700 -0.203 0.000 0.740 201 E HN 0.285 nan 8.360 nan 0.000 0.454 202 L N 0.343 121.449 121.223 -0.195 0.000 2.027 202 L HA -0.110 4.258 4.340 0.047 0.000 0.206 202 L C 2.811 179.638 176.870 -0.071 0.000 1.074 202 L CA 0.991 55.740 54.840 -0.151 0.000 0.745 202 L CB -0.515 41.421 42.059 -0.205 0.000 0.898 202 L HN 0.066 nan 8.230 nan 0.000 0.433 203 L N -0.080 121.096 121.223 -0.078 0.000 2.551 203 L HA -0.062 4.306 4.340 0.047 0.000 0.228 203 L C 1.640 178.514 176.870 0.007 0.000 1.153 203 L CA 0.241 55.066 54.840 -0.025 0.000 0.851 203 L CB -0.311 41.726 42.059 -0.037 0.000 0.959 203 L HN 0.260 nan 8.230 nan 0.000 0.451 204 V N -5.687 114.223 119.914 -0.007 0.000 3.253 204 V HA 0.252 4.400 4.120 0.047 0.000 0.320 204 V C 0.245 176.330 176.094 -0.015 0.000 1.442 204 V CA -0.407 61.886 62.300 -0.011 0.000 1.097 204 V CB -0.006 31.799 31.823 -0.030 0.000 1.008 204 V HN 0.377 nan 8.190 nan 0.000 0.463 205 D N 0.333 120.734 120.400 0.002 0.000 2.945 205 D HA -0.207 4.461 4.640 0.047 0.000 0.225 205 D C 0.201 176.511 176.300 0.017 0.000 1.158 205 D CA 1.132 55.142 54.000 0.018 0.000 0.805 205 D CB -0.762 40.049 40.800 0.019 0.000 1.098 205 D HN 0.618 nan 8.370 nan 0.000 0.426 206 L N 1.053 122.277 121.223 0.001 0.000 2.385 206 L HA 0.043 4.412 4.340 0.047 0.000 0.281 206 L C 1.511 178.447 176.870 0.110 0.000 1.106 206 L CA 0.258 55.097 54.840 -0.001 0.000 0.856 206 L CB 0.467 42.473 42.059 -0.089 0.000 1.186 206 L HN -0.044 nan 8.230 nan 0.000 0.453 207 Q N 1.446 121.300 119.800 0.089 0.000 2.391 207 Q HA 0.014 4.382 4.340 0.047 0.000 0.211 207 Q C -0.179 175.810 176.000 -0.019 0.000 0.908 207 Q CA 0.285 56.151 55.803 0.106 0.000 0.920 207 Q CB 0.483 29.239 28.738 0.031 0.000 1.056 207 Q HN 0.803 nan 8.270 nan 0.000 0.523 208 D N 0.484 120.879 120.400 -0.008 0.000 3.057 208 D HA -0.008 4.660 4.640 0.047 0.000 0.246 208 D C 0.004 176.315 176.300 0.019 0.000 1.238 208 D CA -0.409 53.583 54.000 -0.015 0.000 0.949 208 D CB -0.842 39.967 40.800 0.014 0.000 1.086 208 D HN 0.148 nan 8.370 nan 0.000 0.487 209 Y N -0.011 120.315 120.300 0.043 0.000 2.286 209 Y HA 0.530 5.107 4.550 0.045 0.000 0.347 209 Y C 0.188 176.068 175.900 -0.035 0.000 1.351 209 Y CA -0.965 57.059 58.100 -0.127 0.000 1.640 209 Y CB 0.373 38.693 38.460 -0.233 0.000 1.560 209 Y HN 0.122 nan 8.280 nan 0.000 0.574 210 D N -3.246 117.218 120.400 0.107 0.000 3.057 210 D HA 0.166 4.834 4.640 0.047 0.000 0.328 210 D C 0.156 176.270 176.300 -0.310 0.000 1.317 210 D CA -0.722 53.099 54.000 -0.299 0.000 0.973 210 D CB -0.010 40.410 40.800 -0.632 0.000 1.424 210 D HN 0.359 nan 8.370 nan 0.000 0.569 211 Y N 0.375 120.453 120.300 -0.371 0.000 2.193 211 Y HA -0.164 4.419 4.550 0.055 0.000 0.285 211 Y C 2.719 178.422 175.900 -0.328 0.000 1.166 211 Y CA 1.685 59.453 58.100 -0.553 0.000 1.181 211 Y CB -1.161 36.717 38.460 -0.970 0.000 0.976 211 Y HN 0.455 nan 8.280 nan 0.000 0.520 212 S N 0.162 115.869 115.700 0.011 0.000 2.441 212 S HA -0.248 4.250 4.470 0.047 0.000 0.242 212 S C 1.944 176.610 174.600 0.109 0.000 1.018 212 S CA 1.302 59.560 58.200 0.096 0.000 0.988 212 S CB -0.946 62.351 63.200 0.161 0.000 0.778 212 S HN 0.462 nan 8.310 nan 0.000 0.498 213 L N 2.164 123.415 121.223 0.047 0.000 2.131 213 L HA -0.037 4.331 4.340 0.047 0.000 0.210 213 L C 1.526 178.465 176.870 0.115 0.000 1.092 213 L CA 2.000 56.851 54.840 0.017 0.000 0.759 213 L CB -0.823 41.136 42.059 -0.166 0.000 0.903 213 L HN 0.067 nan 8.230 nan 0.000 0.435 214 D N -0.801 119.685 120.400 0.145 0.000 2.219 214 D HA -0.122 4.546 4.640 0.047 0.000 0.205 214 D C 2.132 178.525 176.300 0.154 0.000 0.970 214 D CA 1.010 55.114 54.000 0.172 0.000 0.851 214 D CB -0.019 40.959 40.800 0.297 0.000 0.943 214 D HN 0.349 nan 8.370 nan 0.000 0.488 215 M N -0.736 118.969 119.600 0.175 0.000 2.254 215 M HA -0.096 4.412 4.480 0.047 0.000 0.265 215 M C 2.116 178.467 176.300 0.086 0.000 1.066 215 M CA 0.651 56.016 55.300 0.107 0.000 1.123 215 M CB -1.108 31.555 32.600 0.105 0.000 1.388 215 M HN 0.300 nan 8.290 nan 0.000 0.425 216 W N 1.495 122.803 121.300 0.012 0.000 2.355 216 W HA -0.163 4.524 4.660 0.045 0.000 0.309 216 W C 1.917 178.485 176.519 0.081 0.000 1.206 216 W CA 1.822 59.182 57.345 0.025 0.000 1.284 216 W CB -0.334 29.138 29.460 0.019 0.000 1.145 216 W HN 0.213 nan 8.180 nan 0.000 0.502 217 S N 1.408 117.273 115.700 0.276 0.000 2.368 217 S HA -0.231 4.267 4.470 0.047 0.000 0.225 217 S C 1.732 176.402 174.600 0.116 0.000 1.030 217 S CA 1.511 59.874 58.200 0.272 0.000 0.999 217 S CB -0.903 62.434 63.200 0.229 0.000 0.844 217 S HN 0.281 nan 8.310 nan 0.000 0.459 218 L N 2.296 123.528 121.223 0.016 0.000 2.046 218 L HA 0.031 4.399 4.340 0.047 0.000 0.208 218 L C 2.237 179.048 176.870 -0.099 0.000 1.077 218 L CA 1.945 56.757 54.840 -0.046 0.000 0.747 218 L CB -1.240 40.780 42.059 -0.065 0.000 0.896 218 L HN 0.301 nan 8.230 nan 0.000 0.432 219 G N -1.322 107.343 108.800 -0.225 0.000 2.422 219 G HA2 -0.264 3.724 3.960 0.047 0.000 0.218 219 G HA3 -0.264 3.724 3.960 0.047 0.000 0.218 219 G C 1.561 176.244 174.900 -0.362 0.000 1.146 219 G CA 0.980 45.855 45.100 -0.375 0.000 0.769 219 G HN 0.544 nan 8.290 nan 0.000 0.547 220 C N 0.010 119.133 119.300 -0.295 0.000 2.429 220 C HA 0.041 4.529 4.460 0.047 0.000 0.277 220 C C 2.766 177.743 174.990 -0.022 0.000 1.262 220 C CA 1.149 60.060 59.018 -0.179 0.000 1.733 220 C CB -0.817 26.943 27.740 0.034 0.000 2.010 220 C HN 0.561 nan 8.230 nan 0.000 0.483 221 M N -0.366 119.335 119.600 0.168 0.000 2.086 221 M HA -0.155 4.354 4.480 0.047 0.000 0.261 221 M C 2.049 178.374 176.300 0.042 0.000 1.067 221 M CA 2.029 57.447 55.300 0.196 0.000 1.116 221 M CB -0.385 32.274 32.600 0.099 0.000 1.348 221 M HN 0.403 nan 8.290 nan 0.000 0.407 222 F N 0.810 120.638 119.950 -0.204 0.000 2.102 222 F HA -0.098 4.467 4.527 0.064 0.000 0.298 222 F C 2.258 177.800 175.800 -0.430 0.000 1.105 222 F CA 1.570 59.398 58.000 -0.287 0.000 1.239 222 F CB -0.851 37.963 39.000 -0.309 0.000 0.991 222 F HN 0.191 nan 8.300 nan 0.000 0.474 223 A N 0.441 122.890 122.820 -0.617 0.000 1.908 223 A HA -0.122 4.226 4.320 0.047 0.000 0.218 223 A C 2.553 179.761 177.584 -0.627 0.000 1.181 223 A CA 1.880 53.348 52.037 -0.948 0.000 0.627 223 A CB -1.877 16.177 19.000 -1.575 0.000 0.818 223 A HN 0.529 nan 8.150 nan 0.000 0.445 224 G N -0.568 108.019 108.800 -0.355 0.000 2.505 224 G HA2 -0.312 3.676 3.960 0.047 0.000 0.220 224 G HA3 -0.312 3.676 3.960 0.047 0.000 0.220 224 G C 1.645 176.498 174.900 -0.078 0.000 1.145 224 G CA 1.508 46.572 45.100 -0.060 0.000 0.761 224 G HN 0.518 nan 8.290 nan 0.000 0.571 225 M N 0.318 119.799 119.600 -0.199 0.000 2.098 225 M HA 0.105 4.613 4.480 0.047 0.000 0.262 225 M C 2.678 178.760 176.300 -0.364 0.000 1.072 225 M CA 1.443 56.608 55.300 -0.225 0.000 1.133 225 M CB -0.419 32.013 32.600 -0.279 0.000 1.344 225 M HN 0.431 nan 8.290 nan 0.000 0.414 226 I N -2.481 117.670 120.570 -0.697 0.000 2.439 226 I HA -0.146 4.053 4.170 0.047 0.000 0.251 226 I C 1.401 177.153 176.117 -0.607 0.000 1.139 226 I CA 1.497 62.329 61.300 -0.780 0.000 1.438 226 I CB -0.455 36.819 38.000 -1.210 0.000 1.085 226 I HN 0.050 nan 8.210 nan 0.000 0.427 227 F N 1.632 121.394 119.950 -0.312 0.000 2.765 227 F HA 0.348 4.905 4.527 0.049 0.000 0.302 227 F C 0.677 176.445 175.800 -0.053 0.000 1.111 227 F CA -0.414 57.505 58.000 -0.134 0.000 1.359 227 F CB -0.190 38.769 39.000 -0.067 0.000 1.097 227 F HN -0.002 nan 8.300 nan 0.000 0.577 228 R N 1.329 121.864 120.500 0.059 0.000 3.209 228 R HA -0.231 4.137 4.340 0.047 0.000 0.252 228 R C -0.128 176.231 176.300 0.098 0.000 0.958 228 R CA 0.450 56.590 56.100 0.067 0.000 0.651 228 R CB -1.854 28.482 30.300 0.061 0.000 1.142 228 R HN 0.437 nan 8.270 nan 0.000 0.441 229 K N 1.264 121.731 120.400 0.112 0.000 2.790 229 K HA 0.123 4.472 4.320 0.047 0.000 0.253 229 K C -0.786 175.855 176.600 0.067 0.000 1.082 229 K CA -0.385 55.957 56.287 0.090 0.000 1.067 229 K CB 0.908 33.490 32.500 0.137 0.000 1.284 229 K HN 0.060 nan 8.250 nan 0.000 0.529 230 E N 4.606 124.823 120.200 0.028 0.000 2.145 230 E HA 0.337 4.715 4.350 0.047 0.000 0.270 230 E C -2.216 174.318 176.600 -0.110 0.000 0.906 230 E CA -1.954 54.474 56.400 0.047 0.000 0.761 230 E CB 1.550 31.364 29.700 0.190 0.000 1.116 230 E HN 0.496 nan 8.360 nan 0.000 0.408 231 P HA 0.154 nan 4.420 nan 0.000 0.276 231 P C 0.246 177.428 177.300 -0.196 0.000 1.244 231 P CA -0.535 62.444 63.100 -0.203 0.000 0.801 231 P CB 0.999 32.419 31.700 -0.467 0.000 1.006 232 F N 0.721 120.465 119.950 -0.342 0.000 2.098 232 F HA 0.102 4.660 4.527 0.051 0.000 0.294 232 F C 0.679 176.188 175.800 -0.485 0.000 1.107 232 F CA 0.801 58.510 58.000 -0.485 0.000 1.234 232 F CB -0.224 38.351 39.000 -0.709 0.000 1.002 232 F HN 0.036 nan 8.300 nan 0.000 0.472 233 F N 0.779 120.641 119.950 -0.146 0.000 2.313 233 F HA 0.184 4.738 4.527 0.044 0.000 0.369 233 F C -0.633 175.130 175.800 -0.061 0.000 1.109 233 F CA -1.015 56.906 58.000 -0.133 0.000 1.132 233 F CB -0.226 38.806 39.000 0.053 0.000 1.291 233 F HN -0.118 nan 8.300 nan 0.000 0.496 234 Y N 3.331 123.551 120.300 -0.133 0.000 2.907 234 Y HA 0.610 5.188 4.550 0.047 0.000 0.332 234 Y C 0.243 176.039 175.900 -0.174 0.000 1.211 234 Y CA -1.495 56.450 58.100 -0.260 0.000 1.387 234 Y CB 0.263 38.533 38.460 -0.317 0.000 1.396 234 Y HN 0.532 nan 8.280 nan 0.000 0.519 235 G N 2.337 111.116 108.800 -0.034 0.000 2.434 235 G HA2 0.208 4.196 3.960 0.047 0.000 0.330 235 G HA3 0.208 4.196 3.960 0.047 0.000 0.330 235 G C 0.148 174.988 174.900 -0.100 0.000 1.155 235 G CA -0.348 44.642 45.100 -0.184 0.000 0.917 235 G HN 0.634 nan 8.290 nan 0.000 0.493 236 H N -0.135 118.897 119.070 -0.064 0.000 2.399 236 H HA 0.092 4.676 4.556 0.047 0.000 0.300 236 H C 0.530 175.867 175.328 0.015 0.000 1.048 236 H CA 1.298 57.321 56.048 -0.041 0.000 1.370 236 H CB 0.565 30.276 29.762 -0.085 0.000 1.428 236 H HN 0.693 nan 8.280 nan 0.000 0.534 237 D N -1.325 119.148 120.400 0.121 0.000 2.714 237 D HA 0.070 4.738 4.640 0.047 0.000 0.278 237 D C 0.831 177.146 176.300 0.025 0.000 1.102 237 D CA -0.704 53.323 54.000 0.046 0.000 1.108 237 D CB 0.282 41.086 40.800 0.007 0.000 1.444 237 D HN -0.271 nan 8.370 nan 0.000 0.568 238 N N -0.585 118.096 118.700 -0.032 0.000 2.043 238 N HA -0.160 4.608 4.740 0.047 0.000 0.193 238 N C 1.492 177.041 175.510 0.065 0.000 1.037 238 N CA 1.372 54.411 53.050 -0.017 0.000 0.851 238 N CB -0.767 37.682 38.487 -0.063 0.000 1.027 238 N HN 0.447 nan 8.380 nan 0.000 0.422 239 H N 0.407 119.479 119.070 0.003 0.000 2.353 239 H HA -0.116 4.468 4.556 0.047 0.000 0.298 239 H C 1.505 176.830 175.328 -0.006 0.000 1.103 239 H CA 1.361 57.408 56.048 -0.001 0.000 1.293 239 H CB -0.678 29.086 29.762 0.004 0.000 1.372 239 H HN 0.311 nan 8.280 nan 0.000 0.501 240 D N -0.160 120.312 120.400 0.119 0.000 2.264 240 D HA -0.111 4.557 4.640 0.047 0.000 0.208 240 D C 2.242 178.549 176.300 0.011 0.000 0.966 240 D CA 0.588 54.612 54.000 0.041 0.000 0.864 240 D CB 0.120 40.923 40.800 0.005 0.000 0.933 240 D HN 0.188 nan 8.370 nan 0.000 0.499 241 Q N -0.102 119.723 119.800 0.041 0.000 2.046 241 Q HA -0.056 4.313 4.340 0.047 0.000 0.200 241 Q C 2.017 178.013 176.000 -0.006 0.000 0.975 241 Q CA 1.018 56.846 55.803 0.042 0.000 0.836 241 Q CB -0.613 28.162 28.738 0.061 0.000 0.896 241 Q HN 0.374 nan 8.270 nan 0.000 0.428 242 L N -0.543 120.681 121.223 0.002 0.000 2.083 242 L HA -0.104 4.264 4.340 0.047 0.000 0.209 242 L C 2.012 178.865 176.870 -0.028 0.000 1.083 242 L CA 1.252 56.080 54.840 -0.020 0.000 0.752 242 L CB -0.444 41.617 42.059 0.004 0.000 0.899 242 L HN 0.132 nan 8.230 nan 0.000 0.433 243 V N -0.192 119.707 119.914 -0.025 0.000 2.287 243 V HA -0.300 3.849 4.120 0.047 0.000 0.248 243 V C 2.651 178.681 176.094 -0.107 0.000 1.053 243 V CA 1.875 64.139 62.300 -0.059 0.000 1.027 243 V CB -0.843 30.956 31.823 -0.040 0.000 0.646 243 V HN 0.426 nan 8.190 nan 0.000 0.447 244 K N -0.160 120.195 120.400 -0.074 0.000 2.103 244 K HA -0.102 4.246 4.320 0.047 0.000 0.207 244 K C 2.007 178.579 176.600 -0.047 0.000 1.048 244 K CA 1.559 57.823 56.287 -0.039 0.000 0.930 244 K CB -0.491 32.028 32.500 0.031 0.000 0.716 244 K HN 0.455 nan 8.250 nan 0.000 0.444 245 I N 1.048 121.496 120.570 -0.202 0.000 2.162 245 I HA -0.230 3.969 4.170 0.047 0.000 0.238 245 I C 2.533 178.604 176.117 -0.076 0.000 1.076 245 I CA 1.067 62.136 61.300 -0.385 0.000 1.353 245 I CB -0.603 37.142 38.000 -0.424 0.000 1.063 245 I HN 0.037 nan 8.210 nan 0.000 0.408 246 A N 0.713 123.543 122.820 0.016 0.000 1.985 246 A HA -0.294 4.054 4.320 0.047 0.000 0.223 246 A C 2.203 179.770 177.584 -0.028 0.000 1.189 246 A CA 2.009 54.101 52.037 0.091 0.000 0.658 246 A CB -0.658 18.370 19.000 0.046 0.000 0.820 246 A HN 0.394 nan 8.150 nan 0.000 0.464 247 K N -1.015 119.268 120.400 -0.195 0.000 2.487 247 K HA 0.169 4.517 4.320 0.047 0.000 0.192 247 K C 1.209 177.791 176.600 -0.029 0.000 1.027 247 K CA 0.675 56.804 56.287 -0.263 0.000 1.054 247 K CB 0.139 32.439 32.500 -0.334 0.000 0.824 247 K HN 0.426 nan 8.250 nan 0.000 0.510 248 V N 0.315 120.259 119.914 0.050 0.000 2.840 248 V HA -0.037 4.111 4.120 0.047 0.000 0.234 248 V C 1.738 177.825 176.094 -0.012 0.000 1.159 248 V CA 0.433 62.791 62.300 0.097 0.000 1.194 248 V CB -0.032 31.974 31.823 0.304 0.000 0.971 248 V HN 0.166 nan 8.190 nan 0.000 0.494 249 L N 0.983 122.212 121.223 0.009 0.000 2.551 249 L HA 0.283 4.651 4.340 0.047 0.000 0.228 249 L C 1.183 178.137 176.870 0.140 0.000 1.153 249 L CA 0.920 55.750 54.840 -0.016 0.000 0.851 249 L CB -1.232 40.673 42.059 -0.258 0.000 0.959 249 L HN 0.600 nan 8.230 nan 0.000 0.451 250 G N 0.352 109.247 108.800 0.158 0.000 2.785 250 G HA2 -0.280 3.708 3.960 0.047 0.000 0.685 250 G HA3 -0.280 3.708 3.960 0.047 0.000 0.685 250 G C 0.620 175.665 174.900 0.242 0.000 1.480 250 G CA -0.036 45.175 45.100 0.185 0.000 0.915 250 G HN 0.267 nan 8.290 nan 0.000 0.576 251 T N -2.279 112.379 114.554 0.172 0.000 3.054 251 T HA 0.092 4.470 4.350 0.047 0.000 0.259 251 T C 1.558 176.283 174.700 0.041 0.000 1.092 251 T CA 1.573 63.732 62.100 0.098 0.000 1.121 251 T CB 0.057 68.980 68.868 0.092 0.000 0.912 251 T HN 0.495 nan 8.240 nan 0.000 0.489 252 D N 2.286 122.727 120.400 0.067 0.000 2.104 252 D HA -0.065 4.603 4.640 0.047 0.000 0.194 252 D C 2.403 178.736 176.300 0.056 0.000 0.994 252 D CA 1.680 55.711 54.000 0.050 0.000 0.830 252 D CB -0.880 39.955 40.800 0.058 0.000 0.959 252 D HN 0.568 nan 8.370 nan 0.000 0.452 253 G N 0.636 109.511 108.800 0.124 0.000 2.448 253 G HA2 -0.192 3.796 3.960 0.047 0.000 0.219 253 G HA3 -0.192 3.796 3.960 0.047 0.000 0.219 253 G C 1.595 176.465 174.900 -0.051 0.000 1.127 253 G CA 0.451 45.660 45.100 0.180 0.000 0.766 253 G HN 0.217 nan 8.290 nan 0.000 0.552 254 L N 0.867 121.872 121.223 -0.363 0.000 2.044 254 L HA 0.171 4.539 4.340 0.047 0.000 0.205 254 L C 2.229 178.979 176.870 -0.200 0.000 1.075 254 L CA 1.864 56.301 54.840 -0.673 0.000 0.747 254 L CB -0.996 40.694 42.059 -0.614 0.000 0.903 254 L HN 0.204 nan 8.230 nan 0.000 0.435 255 N N -0.747 117.888 118.700 -0.108 0.000 2.104 255 N HA -0.206 4.563 4.740 0.047 0.000 0.190 255 N C 1.951 177.453 175.510 -0.014 0.000 1.024 255 N CA 1.934 54.954 53.050 -0.050 0.000 0.853 255 N CB -0.289 38.179 38.487 -0.031 0.000 1.008 255 N HN 0.481 nan 8.380 nan 0.000 0.424 256 V N -0.613 119.313 119.914 0.021 0.000 2.358 256 V HA -0.208 3.940 4.120 0.047 0.000 0.246 256 V C 1.916 178.075 176.094 0.108 0.000 1.047 256 V CA 1.245 63.576 62.300 0.053 0.000 1.035 256 V CB -0.923 30.938 31.823 0.063 0.000 0.658 256 V HN 0.280 nan 8.190 nan 0.000 0.452 257 Y N 1.300 121.599 120.300 -0.002 0.000 2.030 257 Y HA -0.239 4.340 4.550 0.049 0.000 0.274 257 Y C 2.254 178.218 175.900 0.107 0.000 1.153 257 Y CA 2.194 60.342 58.100 0.080 0.000 1.115 257 Y CB -0.927 37.538 38.460 0.009 0.000 0.969 257 Y HN 0.279 nan 8.280 nan 0.000 0.488 258 L N 0.408 121.565 121.223 -0.111 0.000 2.010 258 L HA -0.390 3.978 4.340 0.047 0.000 0.219 258 L C 2.259 179.066 176.870 -0.106 0.000 1.077 258 L CA 2.082 56.813 54.840 -0.182 0.000 0.773 258 L CB -0.720 41.266 42.059 -0.121 0.000 0.892 258 L HN 0.365 nan 8.230 nan 0.000 0.436 259 N N -0.547 118.117 118.700 -0.060 0.000 2.354 259 N HA -0.153 4.616 4.740 0.047 0.000 0.179 259 N C 1.731 177.192 175.510 -0.083 0.000 1.021 259 N CA 0.772 53.788 53.050 -0.057 0.000 0.887 259 N CB -0.071 38.392 38.487 -0.040 0.000 0.974 259 N HN 0.384 nan 8.380 nan 0.000 0.437 260 K N 0.420 120.752 120.400 -0.112 0.000 2.057 260 K HA -0.124 4.224 4.320 0.047 0.000 0.207 260 K C 0.659 177.018 176.600 -0.402 0.000 1.049 260 K CA 1.295 57.421 56.287 -0.269 0.000 0.931 260 K CB -0.010 32.284 32.500 -0.344 0.000 0.714 260 K HN 0.139 nan 8.250 nan 0.000 0.440 261 Y N -0.283 119.971 120.300 -0.076 0.000 2.485 261 Y HA 0.282 4.859 4.550 0.045 0.000 0.260 261 Y C -0.119 175.729 175.900 -0.086 0.000 1.173 261 Y CA -0.287 57.769 58.100 -0.073 0.000 1.252 261 Y CB 0.678 39.072 38.460 -0.110 0.000 1.123 261 Y HN 0.017 nan 8.280 nan 0.000 0.524 262 R N 0.837 121.334 120.500 -0.006 0.000 3.332 262 R HA -0.144 4.224 4.340 0.047 0.000 0.263 262 R C -1.451 174.836 176.300 -0.021 0.000 1.053 262 R CA 0.264 56.353 56.100 -0.018 0.000 0.705 262 R CB -2.036 28.261 30.300 -0.006 0.000 1.166 262 R HN 0.334 nan 8.270 nan 0.000 0.427 263 I N 1.079 121.620 120.570 -0.048 0.000 2.406 263 I HA 0.272 4.470 4.170 0.047 0.000 0.290 263 I C 0.418 176.497 176.117 -0.064 0.000 0.999 263 I CA -0.802 60.461 61.300 -0.062 0.000 1.124 263 I CB 1.721 39.655 38.000 -0.111 0.000 1.289 263 I HN 0.076 nan 8.210 nan 0.000 0.441 264 E N 5.855 126.027 120.200 -0.047 0.000 2.231 264 E HA 0.224 4.602 4.350 0.047 0.000 0.277 264 E C -0.322 176.251 176.600 -0.045 0.000 0.999 264 E CA -0.709 55.665 56.400 -0.043 0.000 0.827 264 E CB 2.834 32.516 29.700 -0.031 0.000 1.101 264 E HN 0.395 nan 8.360 nan 0.000 0.393 265 L N 2.247 123.439 121.223 -0.051 0.000 2.848 265 L HA 0.143 4.511 4.340 0.047 0.000 0.240 265 L C -1.022 175.813 176.870 -0.059 0.000 1.232 265 L CA 0.218 55.024 54.840 -0.056 0.000 1.031 265 L CB -0.622 41.398 42.059 -0.066 0.000 1.338 265 L HN 0.502 nan 8.230 nan 0.000 0.509 266 D N -0.843 119.531 120.400 -0.043 0.000 6.013 266 D HA -0.163 4.505 4.640 0.047 0.000 0.242 266 D C -1.828 174.436 176.300 -0.060 0.000 1.609 266 D CA 0.343 54.319 54.000 -0.041 0.000 1.473 266 D CB 0.284 41.061 40.800 -0.037 0.000 0.711 266 D HN 0.123 nan 8.370 nan 0.000 0.388 267 P HA -0.284 nan 4.420 nan 0.000 0.219 267 P C 1.374 178.638 177.300 -0.059 0.000 1.161 267 P CA 2.269 65.344 63.100 -0.041 0.000 0.909 267 P CB 0.095 31.780 31.700 -0.025 0.000 0.793 268 Q N -1.635 118.126 119.800 -0.065 0.000 2.167 268 Q HA -0.108 4.261 4.340 0.047 0.000 0.202 268 Q C 2.039 177.929 176.000 -0.183 0.000 0.970 268 Q CA 0.936 56.690 55.803 -0.083 0.000 0.855 268 Q CB -1.220 27.497 28.738 -0.035 0.000 0.911 268 Q HN 0.153 nan 8.270 nan 0.000 0.438 269 L N 1.421 122.469 121.223 -0.290 0.000 1.988 269 L HA -0.139 4.229 4.340 0.047 0.000 0.207 269 L C 2.319 179.076 176.870 -0.190 0.000 1.071 269 L CA 2.308 56.903 54.840 -0.408 0.000 0.744 269 L CB -0.979 40.814 42.059 -0.443 0.000 0.893 269 L HN 0.258 nan 8.230 nan 0.000 0.433 270 E N 0.122 120.246 120.200 -0.127 0.000 2.113 270 E HA -0.306 4.072 4.350 0.047 0.000 0.210 270 E C 2.039 178.604 176.600 -0.058 0.000 1.040 270 E CA 2.248 58.603 56.400 -0.075 0.000 0.847 270 E CB -0.667 28.996 29.700 -0.061 0.000 0.755 270 E HN 0.541 nan 8.360 nan 0.000 0.459 271 A N 0.220 123.003 122.820 -0.062 0.000 1.865 271 A HA -0.174 4.174 4.320 0.047 0.000 0.217 271 A C 2.517 180.082 177.584 -0.031 0.000 1.191 271 A CA 1.776 53.788 52.037 -0.042 0.000 0.623 271 A CB -0.952 18.025 19.000 -0.039 0.000 0.826 271 A HN 0.371 nan 8.150 nan 0.000 0.444 272 L N -0.583 120.610 121.223 -0.051 0.000 2.083 272 L HA -0.167 4.201 4.340 0.047 0.000 0.209 272 L C 2.549 179.430 176.870 0.018 0.000 1.083 272 L CA 1.073 55.900 54.840 -0.022 0.000 0.752 272 L CB -0.336 41.694 42.059 -0.048 0.000 0.899 272 L HN 0.277 nan 8.230 nan 0.000 0.433 273 V N -0.585 119.333 119.914 0.007 0.000 2.358 273 V HA -0.079 4.070 4.120 0.047 0.000 0.246 273 V C 1.688 177.878 176.094 0.159 0.000 1.047 273 V CA 1.327 63.665 62.300 0.064 0.000 1.035 273 V CB -1.184 30.654 31.823 0.025 0.000 0.658 273 V HN 0.716 nan 8.190 nan 0.000 0.452 274 G N 0.152 108.991 108.800 0.065 0.000 2.550 274 G HA2 -0.338 3.650 3.960 0.047 0.000 0.277 274 G HA3 -0.338 3.650 3.960 0.047 0.000 0.277 274 G C -0.023 174.854 174.900 -0.037 0.000 1.190 274 G CA 0.612 45.713 45.100 0.002 0.000 0.971 274 G HN 0.697 nan 8.290 nan 0.000 0.559 275 R N 0.268 120.620 120.500 -0.246 0.000 2.538 275 R HA 0.666 5.035 4.340 0.047 0.000 0.292 275 R C -0.949 175.034 176.300 -0.529 0.000 1.008 275 R CA -0.587 55.373 56.100 -0.232 0.000 0.896 275 R CB 0.953 31.157 30.300 -0.161 0.000 1.187 275 R HN 0.780 nan 8.270 nan 0.000 0.440 276 H N 1.473 120.548 119.070 0.009 0.000 2.865 276 H HA 0.299 4.883 4.556 0.047 0.000 0.362 276 H C -0.622 174.714 175.328 0.015 0.000 1.114 276 H CA -0.875 55.180 56.048 0.012 0.000 1.208 276 H CB 2.315 32.089 29.762 0.021 0.000 1.727 276 H HN 0.534 nan 8.280 nan 0.000 0.534 277 S N 1.534 117.294 115.700 0.101 0.000 2.568 277 S HA 0.022 4.520 4.470 0.047 0.000 0.282 277 S C 0.801 175.439 174.600 0.064 0.000 1.338 277 S CA -0.245 57.990 58.200 0.059 0.000 1.045 277 S CB 0.644 63.858 63.200 0.024 0.000 0.873 277 S HN 0.451 nan 8.310 nan 0.000 0.516 278 R N 1.730 122.251 120.500 0.035 0.000 2.590 278 R HA 0.101 4.470 4.340 0.047 0.000 0.274 278 R C -0.149 176.115 176.300 -0.060 0.000 1.061 278 R CA 0.149 56.243 56.100 -0.009 0.000 1.081 278 R CB 0.311 30.602 30.300 -0.016 0.000 0.984 278 R HN 0.530 nan 8.270 nan 0.000 0.448 279 K N 6.262 126.594 120.400 -0.114 0.000 2.425 279 K HA 0.378 4.727 4.320 0.047 0.000 0.259 279 K C -2.470 173.987 176.600 -0.239 0.000 0.978 279 K CA -2.112 54.083 56.287 -0.153 0.000 0.883 279 K CB 1.570 33.988 32.500 -0.136 0.000 1.110 279 K HN 0.364 nan 8.250 nan 0.000 0.436 280 P HA -0.017 nan 4.420 nan 0.000 0.266 280 P C -0.222 177.026 177.300 -0.088 0.000 1.195 280 P CA -0.151 62.847 63.100 -0.170 0.000 0.768 280 P CB 0.357 32.021 31.700 -0.060 0.000 0.838 281 W N 1.254 122.669 121.300 0.192 0.000 2.331 281 W HA -0.167 4.524 4.660 0.053 0.000 0.291 281 W C 1.720 178.395 176.519 0.261 0.000 1.214 281 W CA -0.028 57.502 57.345 0.309 0.000 1.228 281 W CB -0.674 28.959 29.460 0.290 0.000 1.135 281 W HN 0.283 nan 8.180 nan 0.000 0.537 282 L N 0.731 122.157 121.223 0.338 0.000 2.265 282 L HA -0.167 4.201 4.340 0.047 0.000 0.215 282 L C 1.990 178.900 176.870 0.066 0.000 1.117 282 L CA 1.607 56.579 54.840 0.220 0.000 0.782 282 L CB -1.275 40.873 42.059 0.148 0.000 0.914 282 L HN -0.092 nan 8.230 nan 0.000 0.441 283 K N -1.285 119.053 120.400 -0.103 0.000 2.360 283 K HA -0.089 4.259 4.320 0.047 0.000 0.201 283 K C 1.592 177.914 176.600 -0.464 0.000 1.046 283 K CA 0.958 57.047 56.287 -0.330 0.000 0.945 283 K CB -0.235 31.959 32.500 -0.511 0.000 0.750 283 K HN 0.196 nan 8.250 nan 0.000 0.464 284 F N -0.161 119.670 119.950 -0.198 0.000 2.797 284 F HA 0.173 4.728 4.527 0.048 0.000 0.302 284 F C 0.988 176.732 175.800 -0.093 0.000 1.130 284 F CA -0.106 57.684 58.000 -0.350 0.000 1.387 284 F CB -0.229 38.174 39.000 -0.996 0.000 1.107 284 F HN -0.036 nan 8.300 nan 0.000 0.577 285 M N 2.354 122.059 119.600 0.175 0.000 2.219 285 M HA 0.130 4.639 4.480 0.047 0.000 0.353 285 M C -0.519 175.856 176.300 0.124 0.000 1.304 285 M CA 0.214 55.650 55.300 0.226 0.000 1.115 285 M CB 0.298 33.015 32.600 0.194 0.000 1.664 285 M HN 0.298 nan 8.290 nan 0.000 0.459 286 N N 3.244 122.022 118.700 0.130 0.000 2.972 286 N HA 0.548 5.316 4.740 0.047 0.000 0.262 286 N C -0.205 175.359 175.510 0.090 0.000 1.478 286 N CA -0.322 52.780 53.050 0.087 0.000 0.841 286 N CB 0.614 39.148 38.487 0.077 0.000 1.512 286 N HN 0.461 nan 8.380 nan 0.000 0.548 287 A N -0.466 122.399 122.820 0.075 0.000 1.933 287 A HA -0.172 4.177 4.320 0.047 0.000 0.218 287 A C 1.569 179.217 177.584 0.107 0.000 1.175 287 A CA 2.184 54.269 52.037 0.080 0.000 0.628 287 A CB -1.205 17.830 19.000 0.058 0.000 0.814 287 A HN 0.832 nan 8.150 nan 0.000 0.444 288 D N 0.170 120.631 120.400 0.101 0.000 2.218 288 D HA -0.160 4.508 4.640 0.047 0.000 0.204 288 D C 1.423 177.813 176.300 0.149 0.000 0.976 288 D CA 1.575 55.648 54.000 0.122 0.000 0.853 288 D CB -0.116 40.740 40.800 0.093 0.000 0.939 288 D HN 0.628 nan 8.370 nan 0.000 0.481 289 N N -0.676 118.084 118.700 0.101 0.000 2.227 289 N HA -0.048 4.720 4.740 0.047 0.000 0.196 289 N C 1.448 176.924 175.510 -0.056 0.000 1.142 289 N CA 0.145 53.195 53.050 -0.001 0.000 0.887 289 N CB -0.680 37.847 38.487 0.068 0.000 1.022 289 N HN 0.147 nan 8.380 nan 0.000 0.500 290 Q N 0.603 120.440 119.800 0.061 0.000 2.173 290 Q HA -0.268 4.100 4.340 0.047 0.000 0.208 290 Q C 1.046 177.077 176.000 0.053 0.000 0.989 290 Q CA 2.170 58.014 55.803 0.069 0.000 0.872 290 Q CB -0.421 28.378 28.738 0.102 0.000 0.909 290 Q HN 0.907 nan 8.270 nan 0.000 0.420 291 H N -2.154 116.925 119.070 0.015 0.000 2.563 291 H HA 0.066 4.651 4.556 0.048 0.000 0.272 291 H C 1.034 176.359 175.328 -0.004 0.000 1.005 291 H CA 0.628 56.681 56.048 0.009 0.000 1.171 291 H CB 0.025 29.795 29.762 0.013 0.000 1.351 291 H HN 0.246 nan 8.280 nan 0.000 0.602 292 L N -0.346 120.687 121.223 -0.316 0.000 3.086 292 L HA 0.231 4.599 4.340 0.047 0.000 0.274 292 L C 0.668 177.390 176.870 -0.247 0.000 1.184 292 L CA -0.134 54.523 54.840 -0.306 0.000 1.002 292 L CB 1.315 43.090 42.059 -0.474 0.000 1.383 292 L HN 0.180 nan 8.230 nan 0.000 0.582 293 V N 1.130 120.936 119.914 -0.180 0.000 2.933 293 V HA 0.172 4.321 4.120 0.047 0.000 0.374 293 V C 0.955 177.016 176.094 -0.055 0.000 1.321 293 V CA -0.265 61.926 62.300 -0.182 0.000 1.290 293 V CB 0.121 31.850 31.823 -0.156 0.000 1.346 293 V HN 0.456 nan 8.190 nan 0.000 0.560 294 S N 1.274 116.961 115.700 -0.021 0.000 2.549 294 S HA 0.084 4.583 4.470 0.047 0.000 0.278 294 S C -1.105 173.515 174.600 0.033 0.000 1.344 294 S CA -0.142 58.074 58.200 0.027 0.000 1.025 294 S CB 0.083 63.316 63.200 0.056 0.000 0.851 294 S HN 0.387 nan 8.310 nan 0.000 0.530 295 P HA -0.169 nan 4.420 nan 0.000 0.218 295 P C 1.487 178.837 177.300 0.083 0.000 1.154 295 P CA 1.478 64.621 63.100 0.072 0.000 0.872 295 P CB 0.037 31.780 31.700 0.071 0.000 0.790 296 E N -0.941 119.326 120.200 0.112 0.000 2.072 296 E HA -0.074 4.304 4.350 0.047 0.000 0.190 296 E C 2.116 178.748 176.600 0.054 0.000 0.982 296 E CA 1.209 57.724 56.400 0.192 0.000 0.803 296 E CB -0.837 29.020 29.700 0.262 0.000 0.755 296 E HN 0.152 nan 8.360 nan 0.000 0.453 297 A N 1.868 124.661 122.820 -0.045 0.000 1.883 297 A HA -0.184 4.164 4.320 0.047 0.000 0.217 297 A C 2.200 179.632 177.584 -0.255 0.000 1.186 297 A CA 1.247 53.071 52.037 -0.356 0.000 0.624 297 A CB -0.478 18.358 19.000 -0.273 0.000 0.822 297 A HN 0.120 nan 8.150 nan 0.000 0.444 298 I N 0.101 120.575 120.570 -0.161 0.000 2.252 298 I HA -0.191 4.007 4.170 0.047 0.000 0.245 298 I C 2.174 178.205 176.117 -0.144 0.000 1.102 298 I CA 2.071 63.277 61.300 -0.158 0.000 1.385 298 I CB -1.521 36.501 38.000 0.036 0.000 1.064 298 I HN 0.424 nan 8.210 nan 0.000 0.414 299 D N 0.672 121.065 120.400 -0.012 0.000 2.123 299 D HA -0.278 4.390 4.640 0.047 0.000 0.196 299 D C 2.173 178.457 176.300 -0.027 0.000 0.992 299 D CA 1.232 55.274 54.000 0.069 0.000 0.833 299 D CB -0.141 40.791 40.800 0.220 0.000 0.954 299 D HN 0.199 nan 8.370 nan 0.000 0.455 300 F N 0.637 120.319 119.950 -0.447 0.000 2.075 300 F HA -0.089 4.461 4.527 0.039 0.000 0.297 300 F C 1.971 177.458 175.800 -0.522 0.000 1.113 300 F CA 1.050 58.596 58.000 -0.756 0.000 1.218 300 F CB -0.930 37.349 39.000 -1.200 0.000 0.984 300 F HN 0.092 nan 8.300 nan 0.000 0.472 301 L N 0.997 121.824 121.223 -0.661 0.000 2.043 301 L HA -0.259 4.109 4.340 0.047 0.000 0.212 301 L C 1.955 178.375 176.870 -0.751 0.000 1.075 301 L CA 2.619 56.985 54.840 -0.790 0.000 0.752 301 L CB -1.332 40.252 42.059 -0.791 0.000 0.891 301 L HN 0.324 nan 8.230 nan 0.000 0.432 302 D N -1.033 119.042 120.400 -0.543 0.000 2.219 302 D HA -0.183 4.486 4.640 0.047 0.000 0.205 302 D C 1.969 178.222 176.300 -0.079 0.000 0.970 302 D CA 1.140 55.041 54.000 -0.165 0.000 0.851 302 D CB 0.030 40.908 40.800 0.131 0.000 0.943 302 D HN 0.372 nan 8.370 nan 0.000 0.488 303 K N -0.651 119.643 120.400 -0.175 0.000 2.418 303 K HA 0.088 4.436 4.320 0.047 0.000 0.195 303 K C 1.641 178.140 176.600 -0.168 0.000 1.035 303 K CA 0.247 56.474 56.287 -0.100 0.000 1.003 303 K CB 0.391 32.876 32.500 -0.026 0.000 0.793 303 K HN 0.268 nan 8.250 nan 0.000 0.494 304 L N 0.112 121.127 121.223 -0.348 0.000 2.269 304 L HA 0.080 4.448 4.340 0.047 0.000 0.200 304 L C 0.877 177.643 176.870 -0.174 0.000 1.069 304 L CA 0.258 54.912 54.840 -0.310 0.000 0.804 304 L CB 0.100 41.824 42.059 -0.559 0.000 0.987 304 L HN 0.061 nan 8.230 nan 0.000 0.468 305 L N 2.622 123.699 121.223 -0.244 0.000 2.423 305 L HA 0.184 4.552 4.340 0.047 0.000 0.249 305 L C -0.303 176.681 176.870 0.191 0.000 1.276 305 L CA 0.000 54.734 54.840 -0.178 0.000 1.199 305 L CB -0.423 41.481 42.059 -0.259 0.000 1.407 305 L HN 0.165 nan 8.230 nan 0.000 0.410 306 R N 0.871 121.536 120.500 0.275 0.000 2.437 306 R HA 0.199 4.568 4.340 0.047 0.000 0.310 306 R C 0.252 176.638 176.300 0.144 0.000 0.955 306 R CA -0.767 55.443 56.100 0.183 0.000 0.851 306 R CB 1.435 31.811 30.300 0.127 0.000 1.161 306 R HN 0.199 nan 8.270 nan 0.000 0.446 307 Y N 0.397 120.690 120.300 -0.010 0.000 2.102 307 Y HA -0.262 4.316 4.550 0.048 0.000 0.280 307 Y C 1.225 176.619 175.900 -0.843 0.000 1.178 307 Y CA 1.587 59.389 58.100 -0.496 0.000 1.146 307 Y CB -0.111 38.060 38.460 -0.482 0.000 0.968 307 Y HN 0.461 nan 8.280 nan 0.000 0.504 308 D N 0.288 120.516 120.400 -0.286 0.000 2.338 308 D HA -0.055 4.613 4.640 0.047 0.000 0.255 308 D C 1.301 177.563 176.300 -0.064 0.000 1.237 308 D CA 0.049 53.940 54.000 -0.181 0.000 0.883 308 D CB 0.166 41.034 40.800 0.113 0.000 1.087 308 D HN 0.487 nan 8.370 nan 0.000 0.485 309 H N 2.778 121.822 119.070 -0.043 0.000 2.456 309 H HA -0.106 4.478 4.556 0.046 0.000 0.296 309 H C 0.906 176.283 175.328 0.083 0.000 1.079 309 H CA 0.786 56.846 56.048 0.020 0.000 1.322 309 H CB 0.055 29.816 29.762 -0.002 0.000 1.388 309 H HN 0.518 nan 8.280 nan 0.000 0.538 310 Q N 0.526 120.155 119.800 -0.285 0.000 2.364 310 Q HA -0.058 4.310 4.340 0.047 0.000 0.207 310 Q C 1.553 177.562 176.000 0.016 0.000 0.970 310 Q CA 0.863 56.614 55.803 -0.087 0.000 0.888 310 Q CB 0.220 28.924 28.738 -0.058 0.000 0.951 310 Q HN 0.677 nan 8.270 nan 0.000 0.469 311 E N -0.008 120.211 120.200 0.033 0.000 2.340 311 E HA 0.025 4.403 4.350 0.047 0.000 0.194 311 E C -0.066 176.572 176.600 0.063 0.000 0.996 311 E CA -0.173 56.261 56.400 0.057 0.000 0.869 311 E CB 0.465 30.208 29.700 0.071 0.000 0.835 311 E HN 0.191 nan 8.360 nan 0.000 0.493 312 R N 1.076 121.619 120.500 0.072 0.000 2.643 312 R HA 0.137 4.505 4.340 0.047 0.000 0.270 312 R C 0.118 176.454 176.300 0.061 0.000 1.061 312 R CA -0.187 55.954 56.100 0.069 0.000 1.107 312 R CB 0.501 30.860 30.300 0.099 0.000 0.999 312 R HN 0.037 nan 8.270 nan 0.000 0.460 313 L N 1.868 123.119 121.223 0.047 0.000 2.514 313 L HA -0.015 4.354 4.340 0.047 0.000 0.280 313 L C 1.208 178.124 176.870 0.076 0.000 1.223 313 L CA 0.179 55.062 54.840 0.071 0.000 0.864 313 L CB 0.174 42.292 42.059 0.098 0.000 1.118 313 L HN 0.772 nan 8.230 nan 0.000 0.494 314 T N -0.290 114.309 114.554 0.074 0.000 2.828 314 T HA 0.299 4.677 4.350 0.047 0.000 0.290 314 T C 1.181 175.938 174.700 0.095 0.000 1.019 314 T CA -0.257 61.891 62.100 0.079 0.000 1.031 314 T CB 1.430 70.314 68.868 0.026 0.000 1.001 314 T HN 0.658 nan 8.240 nan 0.000 0.531 315 A N 1.209 124.105 122.820 0.127 0.000 1.908 315 A HA -0.018 4.330 4.320 0.047 0.000 0.218 315 A C 2.183 179.772 177.584 0.008 0.000 1.181 315 A CA 1.641 53.713 52.037 0.059 0.000 0.627 315 A CB -1.072 17.944 19.000 0.026 0.000 0.818 315 A HN 0.845 nan 8.150 nan 0.000 0.445 316 L N 0.108 121.350 121.223 0.031 0.000 2.012 316 L HA -0.195 4.173 4.340 0.047 0.000 0.210 316 L C 2.345 179.227 176.870 0.019 0.000 1.073 316 L CA 2.473 57.317 54.840 0.007 0.000 0.748 316 L CB -0.579 41.493 42.059 0.022 0.000 0.891 316 L HN 0.548 nan 8.230 nan 0.000 0.431 317 E N -0.529 119.699 120.200 0.047 0.000 2.070 317 E HA -0.287 4.091 4.350 0.047 0.000 0.197 317 E C 2.172 178.861 176.600 0.148 0.000 1.004 317 E CA 1.273 57.727 56.400 0.090 0.000 0.805 317 E CB -0.428 29.329 29.700 0.095 0.000 0.744 317 E HN 0.660 nan 8.360 nan 0.000 0.451 318 A N 1.235 124.153 122.820 0.164 0.000 1.908 318 A HA -0.206 4.142 4.320 0.047 0.000 0.218 318 A C 2.177 179.848 177.584 0.145 0.000 1.181 318 A CA 1.592 53.804 52.037 0.292 0.000 0.627 318 A CB -0.542 18.645 19.000 0.312 0.000 0.818 318 A HN 0.159 nan 8.150 nan 0.000 0.445 319 M N 0.061 119.627 119.600 -0.056 0.000 2.346 319 M HA -0.118 4.390 4.480 0.047 0.000 0.263 319 M C 1.924 178.301 176.300 0.128 0.000 1.064 319 M CA 1.736 56.933 55.300 -0.171 0.000 1.083 319 M CB -0.418 32.007 32.600 -0.292 0.000 1.399 319 M HN 0.689 nan 8.290 nan 0.000 0.435 320 T N -3.580 111.062 114.554 0.147 0.000 3.107 320 T HA 0.004 4.382 4.350 0.047 0.000 0.249 320 T C 0.611 175.421 174.700 0.183 0.000 1.096 320 T CA -0.195 61.994 62.100 0.148 0.000 1.012 320 T CB -0.363 68.557 68.868 0.087 0.000 0.977 320 T HN 0.343 nan 8.240 nan 0.000 0.527 321 H N 2.262 121.444 119.070 0.188 0.000 2.615 321 H HA 0.195 4.770 4.556 0.032 0.000 0.363 321 H C -1.944 173.433 175.328 0.082 0.000 1.148 321 H CA -1.685 54.437 56.048 0.124 0.000 1.401 321 H CB 1.797 31.611 29.762 0.087 0.000 1.461 321 H HN -0.080 nan 8.280 nan 0.000 0.588 322 P HA -0.192 nan 4.420 nan 0.000 0.218 322 P C 1.152 178.466 177.300 0.022 0.000 1.148 322 P CA 1.143 64.181 63.100 -0.103 0.000 0.822 322 P CB -0.263 31.326 31.700 -0.186 0.000 0.784 323 Y N 0.057 120.392 120.300 0.059 0.000 2.136 323 Y HA -0.273 4.298 4.550 0.035 0.000 0.271 323 Y C 1.445 177.030 175.900 -0.526 0.000 1.252 323 Y CA 1.808 59.714 58.100 -0.324 0.000 1.117 323 Y CB -1.151 36.878 38.460 -0.718 0.000 0.932 323 Y HN -0.087 nan 8.280 nan 0.000 0.512 324 F N 0.288 120.079 119.950 -0.264 0.000 2.660 324 F HA 0.115 4.662 4.527 0.033 0.000 0.302 324 F C 2.076 177.695 175.800 -0.303 0.000 1.103 324 F CA 0.272 58.043 58.000 -0.382 0.000 1.340 324 F CB -0.682 38.148 39.000 -0.282 0.000 1.048 324 F HN 0.215 nan 8.300 nan 0.000 0.551 325 Q N 0.676 120.435 119.800 -0.068 0.000 2.112 325 Q HA -0.309 4.059 4.340 0.047 0.000 0.206 325 Q C 2.001 177.957 176.000 -0.073 0.000 0.987 325 Q CA 2.231 57.998 55.803 -0.061 0.000 0.858 325 Q CB -0.596 28.112 28.738 -0.051 0.000 0.905 325 Q HN 0.567 nan 8.270 nan 0.000 0.420 326 Q N 0.225 119.987 119.800 -0.064 0.000 2.119 326 Q HA -0.113 4.255 4.340 0.047 0.000 0.201 326 Q C 2.107 178.128 176.000 0.036 0.000 0.972 326 Q CA 1.613 57.416 55.803 -0.001 0.000 0.847 326 Q CB 0.112 28.886 28.738 0.059 0.000 0.903 326 Q HN 0.426 nan 8.270 nan 0.000 0.433 327 V N 1.156 121.047 119.914 -0.037 0.000 2.287 327 V HA -0.309 3.839 4.120 0.047 0.000 0.248 327 V C 2.361 178.282 176.094 -0.289 0.000 1.053 327 V CA 2.191 64.390 62.300 -0.169 0.000 1.027 327 V CB -0.696 30.857 31.823 -0.449 0.000 0.646 327 V HN 0.369 nan 8.190 nan 0.000 0.447 328 R N 0.411 120.689 120.500 -0.370 0.000 2.083 328 R HA -0.170 4.199 4.340 0.047 0.000 0.237 328 R C 2.474 178.713 176.300 -0.101 0.000 1.137 328 R CA 1.654 57.612 56.100 -0.236 0.000 0.951 328 R CB -0.767 29.450 30.300 -0.139 0.000 0.851 328 R HN 0.543 nan 8.270 nan 0.000 0.434 329 A N 1.363 124.138 122.820 -0.076 0.000 1.933 329 A HA -0.097 4.251 4.320 0.047 0.000 0.218 329 A C 2.414 179.976 177.584 -0.036 0.000 1.175 329 A CA 1.639 53.649 52.037 -0.045 0.000 0.628 329 A CB -0.595 18.379 19.000 -0.043 0.000 0.814 329 A HN 0.413 nan 8.150 nan 0.000 0.444 330 A N -0.502 122.302 122.820 -0.027 0.000 1.902 330 A HA -0.201 4.147 4.320 0.047 0.000 0.217 330 A C 2.023 179.604 177.584 -0.004 0.000 1.181 330 A CA 1.836 53.866 52.037 -0.013 0.000 0.623 330 A CB -0.505 18.509 19.000 0.025 0.000 0.818 330 A HN 0.654 nan 8.150 nan 0.000 0.443 331 E N 0.032 120.230 120.200 -0.004 0.000 2.072 331 E HA -0.121 4.257 4.350 0.047 0.000 0.191 331 E C 0.363 176.968 176.600 0.009 0.000 0.985 331 E CA 0.346 56.755 56.400 0.015 0.000 0.801 331 E CB -0.066 29.648 29.700 0.024 0.000 0.750 331 E HN 0.580 nan 8.360 nan 0.000 0.452 332 N N 0.000 118.698 118.700 -0.003 0.000 1.763 332 N HA 0.000 4.768 4.740 0.047 0.000 0.220 332 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 332 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 332 N HN 0.000 nan 8.380 nan 0.000 0.667