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 3psz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKDKXFEGV RFEQQDLEGE QFQGCRFIGC NFSWLDLAEX RFVDCSFYDR DATA SEQUENCE ESEQSCLLQG CDLREASFLR CDLTMADCSR SQCLGLELRD CQALGINFSR DATA SEQUENCE ASFANQITVK SYFXEAHLTG NNFSYANFEG CLLEQCELSG NRWQGANLFG DATA SEQUENCE ASLAGSDLSG SEFGQIDWAS VNLQGCDLRQ CDLPGLDLRR VNLDGVQINE DATA SEQUENCE DQQQALLEQI GLIVFP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.209 176.300 -0.152 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.164 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 I N 4.417 124.853 120.570 -0.222 0.000 2.355 2 I HA 0.479 4.652 4.170 0.005 0.000 0.288 2 I C -0.455 175.694 176.117 0.054 0.000 0.999 2 I CA -0.685 60.568 61.300 -0.078 0.000 1.163 2 I CB 1.554 39.480 38.000 -0.123 0.000 1.316 2 I HN 0.619 nan 8.210 nan 0.000 0.454 3 K N 6.132 126.568 120.400 0.060 0.000 2.463 3 K HA 0.227 4.550 4.320 0.005 0.000 0.255 3 K C -0.992 175.634 176.600 0.042 0.000 0.942 3 K CA -0.422 55.896 56.287 0.052 0.000 0.814 3 K CB 1.149 33.660 32.500 0.017 0.000 1.122 3 K HN 0.537 nan 8.250 nan 0.000 0.425 4 D N 2.201 122.626 120.400 0.041 0.000 2.723 4 D HA -0.171 4.472 4.640 0.005 0.000 0.236 4 D C -0.634 175.641 176.300 -0.041 0.000 1.138 4 D CA 1.188 55.187 54.000 -0.001 0.000 0.676 4 D CB -0.449 40.347 40.800 -0.008 0.000 1.069 4 D HN 0.547 nan 8.370 nan 0.000 0.430 8 E N 1.269 121.551 120.200 0.136 0.000 2.191 8 E HA 0.616 4.969 4.350 0.005 0.000 0.263 8 E C 0.628 177.249 176.600 0.034 0.000 0.881 8 E CA -0.858 55.587 56.400 0.076 0.000 0.757 8 E CB 1.929 31.643 29.700 0.024 0.000 1.147 8 E HN 1.005 nan 8.360 nan 0.000 0.414 9 G N 2.068 110.884 108.800 0.026 0.000 2.143 9 G HA2 -0.270 3.693 3.960 0.005 0.000 0.248 9 G HA3 -0.270 3.693 3.960 0.005 0.000 0.248 9 G C 0.121 174.977 174.900 -0.074 0.000 0.991 9 G CA 0.125 45.216 45.100 -0.015 0.000 0.689 9 G HN 0.461 nan 8.290 nan 0.000 0.522 10 V N 0.518 120.349 119.914 -0.138 0.000 2.498 10 V HA 0.554 4.677 4.120 0.005 0.000 0.279 10 V C 0.861 176.696 176.094 -0.433 0.000 1.048 10 V CA -0.322 61.780 62.300 -0.330 0.000 0.967 10 V CB 1.514 33.015 31.823 -0.537 0.000 0.988 10 V HN 0.523 nan 8.190 nan 0.000 0.473 11 R N 4.838 125.135 120.500 -0.339 0.000 2.204 11 R HA 0.383 4.726 4.340 0.005 0.000 0.341 11 R C -1.002 175.126 176.300 -0.286 0.000 1.035 11 R CA -0.216 55.742 56.100 -0.237 0.000 0.887 11 R CB -0.052 30.188 30.300 -0.099 0.000 1.114 11 R HN 0.416 nan 8.270 nan 0.000 0.473 12 F N 2.513 122.340 119.950 -0.205 0.000 2.471 12 F HA 0.228 4.758 4.527 0.005 0.000 0.353 12 F C 1.011 176.792 175.800 -0.031 0.000 1.113 12 F CA 0.534 58.445 58.000 -0.149 0.000 1.262 12 F CB 0.760 39.597 39.000 -0.272 0.000 1.146 12 F HN 0.401 nan 8.300 nan 0.000 0.578 13 E N 0.945 121.267 120.200 0.204 0.000 2.232 13 E HA 0.125 4.478 4.350 0.005 0.000 0.264 13 E C 0.614 177.327 176.600 0.187 0.000 0.973 13 E CA -0.605 55.890 56.400 0.158 0.000 0.849 13 E CB 1.300 31.063 29.700 0.106 0.000 1.198 13 E HN 0.506 nan 8.360 nan 0.000 0.407 14 Q N 1.146 121.034 119.800 0.147 0.000 2.124 14 Q HA -0.194 4.149 4.340 0.005 0.000 0.202 14 Q C 1.709 177.785 176.000 0.127 0.000 0.977 14 Q CA 1.847 57.732 55.803 0.136 0.000 0.850 14 Q CB 0.050 28.853 28.738 0.108 0.000 0.901 14 Q HN 0.478 nan 8.270 nan 0.000 0.429 15 Q N -0.594 119.275 119.800 0.115 0.000 2.369 15 Q HA -0.132 4.210 4.340 0.005 0.000 0.206 15 Q C 0.535 176.612 176.000 0.127 0.000 0.963 15 Q CA 1.339 57.203 55.803 0.101 0.000 0.894 15 Q CB -0.063 28.723 28.738 0.080 0.000 0.965 15 Q HN 0.414 nan 8.270 nan 0.000 0.475 16 D N 1.484 121.993 120.400 0.180 0.000 2.178 16 D HA -0.043 4.599 4.640 0.005 0.000 0.202 16 D C 1.178 177.628 176.300 0.250 0.000 0.974 16 D CA 1.066 55.216 54.000 0.250 0.000 0.841 16 D CB 0.293 41.330 40.800 0.394 0.000 0.953 16 D HN 0.459 nan 8.370 nan 0.000 0.478 17 L N -1.276 120.074 121.223 0.211 0.000 3.431 17 L HA 0.413 4.755 4.340 0.005 0.000 0.316 17 L C -0.096 176.840 176.870 0.110 0.000 1.305 17 L CA -0.631 54.333 54.840 0.207 0.000 0.995 17 L CB -0.004 42.221 42.059 0.277 0.000 1.411 17 L HN -0.370 nan 8.230 nan 0.000 0.610 18 E N 1.866 122.112 120.200 0.076 0.000 2.159 18 E HA 0.466 4.819 4.350 0.005 0.000 0.272 18 E C 1.482 178.083 176.600 0.001 0.000 1.138 18 E CA 1.006 57.433 56.400 0.045 0.000 0.915 18 E CB 0.014 29.742 29.700 0.046 0.000 1.028 18 E HN 0.558 nan 8.360 nan 0.000 0.423 19 G N 3.763 112.556 108.800 -0.012 0.000 2.168 19 G HA2 -0.272 3.691 3.960 0.005 0.000 0.257 19 G HA3 -0.272 3.691 3.960 0.005 0.000 0.257 19 G C 0.088 174.925 174.900 -0.105 0.000 0.997 19 G CA 0.276 45.347 45.100 -0.048 0.000 0.708 19 G HN 0.506 nan 8.290 nan 0.000 0.520 20 E N -0.190 119.928 120.200 -0.137 0.000 2.319 20 E HA 0.439 4.792 4.350 0.005 0.000 0.268 20 E C 0.330 176.681 176.600 -0.415 0.000 1.050 20 E CA -0.345 55.877 56.400 -0.295 0.000 0.878 20 E CB 1.171 30.628 29.700 -0.405 0.000 1.066 20 E HN 0.525 nan 8.360 nan 0.000 0.406 21 Q N 1.982 121.493 119.800 -0.482 0.000 2.322 21 Q HA 0.376 4.719 4.340 0.005 0.000 0.265 21 Q C -1.469 174.221 176.000 -0.517 0.000 0.985 21 Q CA -0.432 55.130 55.803 -0.401 0.000 0.849 21 Q CB 0.638 29.237 28.738 -0.232 0.000 1.274 21 Q HN 0.293 nan 8.270 nan 0.000 0.449 22 F N 2.109 121.924 119.950 -0.225 0.000 2.458 22 F HA 0.385 4.914 4.527 0.005 0.000 0.336 22 F C -0.075 175.752 175.800 0.046 0.000 1.114 22 F CA -0.596 57.397 58.000 -0.012 0.000 0.987 22 F CB 1.975 41.071 39.000 0.159 0.000 1.130 22 F HN 0.445 nan 8.300 nan 0.000 0.458 23 Q N 1.614 121.540 119.800 0.211 0.000 2.304 23 Q HA 0.512 4.855 4.340 0.005 0.000 0.270 23 Q C 0.371 176.450 176.000 0.132 0.000 1.035 23 Q CA -0.183 55.709 55.803 0.147 0.000 0.781 23 Q CB 1.927 30.708 28.738 0.072 0.000 1.261 23 Q HN 0.988 nan 8.270 nan 0.000 0.444 24 G N 2.030 110.901 108.800 0.118 0.000 2.160 24 G HA2 -0.271 3.692 3.960 0.005 0.000 0.251 24 G HA3 -0.271 3.692 3.960 0.005 0.000 0.251 24 G C -0.010 174.904 174.900 0.024 0.000 1.008 24 G CA 0.164 45.303 45.100 0.065 0.000 0.724 24 G HN 0.666 nan 8.290 nan 0.000 0.514 25 C N -0.458 118.853 119.300 0.019 0.000 2.382 25 C HA 0.829 5.292 4.460 0.005 0.000 0.363 25 C C 0.900 175.668 174.990 -0.370 0.000 1.213 25 C CA -0.710 58.221 59.018 -0.146 0.000 2.363 25 C CB 1.411 29.092 27.740 -0.098 0.000 2.397 25 C HN 0.627 nan 8.230 nan 0.000 0.573 26 R N 0.858 121.076 120.500 -0.470 0.000 2.480 26 R HA 0.589 4.932 4.340 0.005 0.000 0.306 26 R C -2.043 173.967 176.300 -0.483 0.000 0.958 26 R CA -0.315 55.550 56.100 -0.393 0.000 0.861 26 R CB 0.688 30.889 30.300 -0.165 0.000 1.171 26 R HN 0.654 nan 8.270 nan 0.000 0.445 27 F N 5.722 125.679 119.950 0.012 0.000 2.427 27 F HA 0.474 5.004 4.527 0.005 0.000 0.348 27 F C -0.045 175.819 175.800 0.106 0.000 1.125 27 F CA -0.682 57.387 58.000 0.115 0.000 0.989 27 F CB 1.449 40.493 39.000 0.074 0.000 1.165 27 F HN 0.233 nan 8.300 nan 0.000 0.442 28 I N 2.799 123.516 120.570 0.244 0.000 2.355 28 I HA 0.408 4.581 4.170 0.005 0.000 0.288 28 I C 0.868 177.066 176.117 0.135 0.000 0.999 28 I CA -0.668 60.715 61.300 0.138 0.000 1.163 28 I CB 1.329 39.366 38.000 0.061 0.000 1.316 28 I HN 0.878 nan 8.210 nan 0.000 0.454 29 G N 4.469 113.345 108.800 0.127 0.000 2.341 29 G HA2 -0.253 3.710 3.960 0.005 0.000 0.292 29 G HA3 -0.253 3.710 3.960 0.005 0.000 0.292 29 G C 0.169 175.122 174.900 0.088 0.000 1.021 29 G CA -0.188 44.969 45.100 0.095 0.000 0.905 29 G HN 0.619 nan 8.290 nan 0.000 0.508 30 C N -0.169 119.215 119.300 0.141 0.000 2.443 30 C HA 0.650 5.113 4.460 0.005 0.000 0.369 30 C C 0.667 175.644 174.990 -0.022 0.000 1.241 30 C CA -0.813 58.221 59.018 0.027 0.000 2.413 30 C CB 1.383 29.175 27.740 0.086 0.000 2.451 30 C HN 0.637 nan 8.230 nan 0.000 0.595 31 N N 0.467 119.085 118.700 -0.136 0.000 2.479 31 N HA 0.424 5.167 4.740 0.005 0.000 0.261 31 N C -0.650 174.810 175.510 -0.083 0.000 0.979 31 N CA -0.526 52.498 53.050 -0.044 0.000 0.930 31 N CB 0.469 38.954 38.487 -0.004 0.000 1.172 31 N HN 0.517 nan 8.380 nan 0.000 0.499 32 F N 0.129 120.125 119.950 0.076 0.000 2.653 32 F HA 0.312 4.842 4.527 0.005 0.000 0.304 32 F C 1.113 176.911 175.800 -0.004 0.000 1.092 32 F CA -0.368 57.653 58.000 0.035 0.000 1.279 32 F CB 0.181 39.105 39.000 -0.126 0.000 1.044 32 F HN 0.198 nan 8.300 nan 0.000 0.564 33 S N -0.033 115.752 115.700 0.142 0.000 2.558 33 S HA -0.082 4.391 4.470 0.005 0.000 0.288 33 S C -0.157 174.515 174.600 0.120 0.000 1.318 33 S CA -0.168 58.023 58.200 -0.015 0.000 1.056 33 S CB -0.278 62.940 63.200 0.030 0.000 0.853 33 S HN 0.574 nan 8.310 nan 0.000 0.505 34 W N -0.661 120.668 121.300 0.048 0.000 3.520 34 W HA -0.217 4.446 4.660 0.005 0.000 0.305 34 W C -0.214 176.338 176.519 0.055 0.000 1.150 34 W CA -0.236 57.133 57.345 0.039 0.000 0.656 34 W CB -2.267 27.212 29.460 0.030 0.000 2.198 34 W HN 0.442 nan 8.180 nan 0.000 1.417 35 L N 0.806 122.139 121.223 0.183 0.000 2.399 35 L HA 0.290 4.633 4.340 0.005 0.000 0.265 35 L C 0.900 177.838 176.870 0.113 0.000 1.089 35 L CA -0.618 54.319 54.840 0.163 0.000 0.802 35 L CB 0.466 42.633 42.059 0.180 0.000 1.180 35 L HN -0.230 nan 8.230 nan 0.000 0.454 36 D N 2.077 122.542 120.400 0.109 0.000 2.402 36 D HA 0.154 4.797 4.640 0.005 0.000 0.235 36 D C 0.122 176.469 176.300 0.078 0.000 1.226 36 D CA -0.094 53.955 54.000 0.082 0.000 0.918 36 D CB 0.852 41.697 40.800 0.075 0.000 1.043 36 D HN 0.195 nan 8.370 nan 0.000 0.506 37 L N 3.013 124.277 121.223 0.068 0.000 2.685 37 L HA 0.349 4.692 4.340 0.005 0.000 0.233 37 L C 1.006 177.913 176.870 0.061 0.000 1.173 37 L CA -0.197 54.691 54.840 0.080 0.000 0.961 37 L CB -0.596 41.520 42.059 0.096 0.000 1.217 37 L HN 0.410 nan 8.230 nan 0.000 0.478 38 A N 0.180 123.027 122.820 0.045 0.000 2.546 38 A HA 0.299 4.622 4.320 0.005 0.000 0.243 38 A C 0.642 178.235 177.584 0.017 0.000 1.063 38 A CA 0.138 52.195 52.037 0.034 0.000 0.757 38 A CB -0.251 18.767 19.000 0.029 0.000 0.991 38 A HN 0.538 nan 8.150 nan 0.000 0.503 42 F N 2.226 122.089 119.950 -0.144 0.000 2.507 42 F HA 0.560 5.090 4.527 0.005 0.000 0.328 42 F C -0.167 175.697 175.800 0.106 0.000 1.136 42 F CA -0.990 57.034 58.000 0.039 0.000 0.930 42 F CB 2.225 41.231 39.000 0.010 0.000 1.166 42 F HN -0.019 nan 8.300 nan 0.000 0.436 43 V N 2.776 122.862 119.914 0.286 0.000 2.525 43 V HA 0.306 4.429 4.120 0.005 0.000 0.299 43 V C -0.701 175.513 176.094 0.200 0.000 1.034 43 V CA -1.169 61.254 62.300 0.205 0.000 0.863 43 V CB 1.644 33.539 31.823 0.120 0.000 0.999 43 V HN 0.815 nan 8.190 nan 0.000 0.423 44 D N 2.076 122.589 120.400 0.188 0.000 2.699 44 D HA -0.171 4.471 4.640 0.005 0.000 0.239 44 D C -0.056 176.339 176.300 0.158 0.000 1.136 44 D CA 0.686 54.776 54.000 0.151 0.000 0.668 44 D CB -0.799 40.062 40.800 0.102 0.000 1.060 44 D HN 0.560 nan 8.370 nan 0.000 0.429 45 C N 0.395 119.831 119.300 0.227 0.000 2.435 45 C HA 0.651 5.114 4.460 0.005 0.000 0.333 45 C C 0.839 175.916 174.990 0.146 0.000 1.202 45 C CA -0.612 58.503 59.018 0.163 0.000 1.830 45 C CB 1.953 29.865 27.740 0.288 0.000 2.326 45 C HN 0.423 nan 8.230 nan 0.000 0.507 46 S N 0.529 116.233 115.700 0.006 0.000 2.451 46 S HA 0.657 5.130 4.470 0.005 0.000 0.301 46 S C -0.400 174.215 174.600 0.024 0.000 1.116 46 S CA -0.413 57.843 58.200 0.092 0.000 1.093 46 S CB 0.234 63.477 63.200 0.072 0.000 1.017 46 S HN 0.582 nan 8.310 nan 0.000 0.482 47 F N 3.449 123.565 119.950 0.276 0.000 2.661 47 F HA 0.374 4.904 4.527 0.005 0.000 0.306 47 F C -0.263 175.699 175.800 0.271 0.000 1.094 47 F CA -0.537 57.637 58.000 0.289 0.000 1.254 47 F CB 0.538 39.611 39.000 0.122 0.000 1.040 47 F HN 0.635 nan 8.300 nan 0.000 0.562 48 Y N 0.822 121.258 120.300 0.228 0.000 2.386 48 Y HA 0.405 4.958 4.550 0.005 0.000 0.334 48 Y C -1.290 174.669 175.900 0.099 0.000 1.002 48 Y CA -1.883 56.303 58.100 0.143 0.000 1.068 48 Y CB 1.189 39.715 38.460 0.110 0.000 1.203 48 Y HN -0.038 nan 8.280 nan 0.000 0.443 49 D N 4.543 124.663 120.400 -0.465 0.000 2.347 49 D HA 0.299 4.941 4.640 0.005 0.000 0.235 49 D C 0.686 176.611 176.300 -0.624 0.000 1.149 49 D CA -0.168 53.610 54.000 -0.371 0.000 0.850 49 D CB 0.993 41.663 40.800 -0.217 0.000 1.061 49 D HN 0.698 nan 8.370 nan 0.000 0.487 50 R N 2.347 122.660 120.500 -0.311 0.000 2.120 50 R HA -0.100 4.243 4.340 0.005 0.000 0.234 50 R C 1.671 177.902 176.300 -0.115 0.000 1.123 50 R CA 0.784 56.793 56.100 -0.152 0.000 0.975 50 R CB 0.042 30.373 30.300 0.053 0.000 0.866 50 R HN 0.541 nan 8.270 nan 0.000 0.446 51 E N 0.597 120.733 120.200 -0.106 0.000 2.112 51 E HA -0.105 4.247 4.350 0.005 0.000 0.190 51 E C 1.551 178.105 176.600 -0.076 0.000 0.979 51 E CA 1.614 57.976 56.400 -0.063 0.000 0.814 51 E CB 0.210 29.882 29.700 -0.046 0.000 0.762 51 E HN 0.318 nan 8.360 nan 0.000 0.460 52 S N -0.609 115.019 115.700 -0.120 0.000 2.503 52 S HA 0.084 4.557 4.470 0.005 0.000 0.215 52 S C 0.540 175.071 174.600 -0.116 0.000 1.003 52 S CA 0.448 58.589 58.200 -0.097 0.000 0.910 52 S CB 0.141 63.291 63.200 -0.085 0.000 0.790 52 S HN 0.322 nan 8.310 nan 0.000 0.514 53 E N 0.178 120.235 120.200 -0.237 0.000 3.286 53 E HA -0.207 4.146 4.350 0.005 0.000 0.292 53 E C -0.643 175.870 176.600 -0.146 0.000 0.928 53 E CA 0.522 56.786 56.400 -0.226 0.000 0.982 53 E CB -1.925 27.800 29.700 0.041 0.000 1.500 53 E HN 0.725 nan 8.360 nan 0.000 0.441 54 Q N 1.248 120.932 119.800 -0.194 0.000 2.289 54 Q HA 0.207 4.550 4.340 0.005 0.000 0.273 54 Q C 0.354 176.361 176.000 0.012 0.000 1.029 54 Q CA 0.488 56.254 55.803 -0.061 0.000 0.896 54 Q CB 0.902 29.615 28.738 -0.043 0.000 1.182 54 Q HN 0.269 nan 8.270 nan 0.000 0.385 55 S N 1.081 116.870 115.700 0.149 0.000 2.718 55 S HA 0.587 5.060 4.470 0.005 0.000 0.300 55 S C -0.283 174.426 174.600 0.182 0.000 1.117 55 S CA -0.987 57.356 58.200 0.239 0.000 1.002 55 S CB 1.283 64.603 63.200 0.200 0.000 1.092 55 S HN 0.634 nan 8.310 nan 0.000 0.542 56 C N 1.035 120.461 119.300 0.211 0.000 2.365 56 C HA 0.611 5.074 4.460 0.005 0.000 0.349 56 C C -0.082 174.974 174.990 0.110 0.000 1.191 56 C CA -0.875 58.281 59.018 0.230 0.000 2.114 56 C CB 0.178 28.189 27.740 0.451 0.000 2.367 56 C HN 0.771 nan 8.230 nan 0.000 0.530 57 L N 2.915 124.214 121.223 0.127 0.000 2.272 57 L HA 0.450 4.793 4.340 0.005 0.000 0.289 57 L C -0.478 176.425 176.870 0.054 0.000 1.032 57 L CA -0.179 54.684 54.840 0.039 0.000 0.810 57 L CB 0.682 42.763 42.059 0.038 0.000 1.205 57 L HN 0.564 nan 8.230 nan 0.000 0.422 58 L N 2.944 124.091 121.223 -0.127 0.000 3.347 58 L HA 0.261 4.604 4.340 0.005 0.000 0.306 58 L C 0.297 176.968 176.870 -0.330 0.000 1.301 58 L CA 0.108 54.823 54.840 -0.207 0.000 0.985 58 L CB 0.563 42.397 42.059 -0.374 0.000 1.400 58 L HN 0.581 nan 8.230 nan 0.000 0.601 59 Q N 0.951 120.543 119.800 -0.346 0.000 2.289 59 Q HA 0.345 4.688 4.340 0.005 0.000 0.273 59 Q C 1.348 176.712 176.000 -1.060 0.000 1.029 59 Q CA 1.110 56.605 55.803 -0.514 0.000 0.896 59 Q CB 0.529 29.072 28.738 -0.325 0.000 1.182 59 Q HN 0.520 nan 8.270 nan 0.000 0.385 60 G N 2.722 110.873 108.800 -1.082 0.000 2.155 60 G HA2 -0.309 3.654 3.960 0.005 0.000 0.257 60 G HA3 -0.309 3.654 3.960 0.005 0.000 0.257 60 G C 0.128 174.514 174.900 -0.855 0.000 0.983 60 G CA -0.001 44.110 45.100 -1.650 0.000 0.676 60 G HN 0.722 nan 8.290 nan 0.000 0.528 61 C N 0.968 119.951 119.300 -0.528 0.000 2.662 61 C HA 0.379 4.842 4.460 0.005 0.000 0.420 61 C C 0.945 175.855 174.990 -0.134 0.000 1.314 61 C CA -0.424 58.453 59.018 -0.235 0.000 1.963 61 C CB 0.773 28.399 27.740 -0.190 0.000 2.686 61 C HN 0.522 nan 8.230 nan 0.000 0.609 62 D N 2.506 122.884 120.400 -0.036 0.000 2.342 62 D HA 0.114 4.757 4.640 0.005 0.000 0.260 62 D C 0.377 176.677 176.300 -0.000 0.000 1.278 62 D CA 0.294 54.288 54.000 -0.009 0.000 0.910 62 D CB 0.334 41.151 40.800 0.030 0.000 1.079 62 D HN 0.505 nan 8.370 nan 0.000 0.496 63 L N 3.692 124.909 121.223 -0.011 0.000 2.741 63 L HA 0.233 4.576 4.340 0.005 0.000 0.237 63 L C 0.976 177.880 176.870 0.057 0.000 1.178 63 L CA -0.316 54.551 54.840 0.045 0.000 0.973 63 L CB 0.068 42.160 42.059 0.054 0.000 1.255 63 L HN 0.051 nan 8.230 nan 0.000 0.498 64 R N 1.050 121.568 120.500 0.030 0.000 2.421 64 R HA 0.009 4.351 4.340 0.005 0.000 0.305 64 R C 0.695 177.027 176.300 0.053 0.000 1.039 64 R CA -0.002 56.119 56.100 0.034 0.000 1.003 64 R CB 0.241 30.553 30.300 0.020 0.000 0.959 64 R HN 0.007 nan 8.270 nan 0.000 0.427 65 E N 0.161 120.404 120.200 0.073 0.000 3.370 65 E HA -0.221 4.132 4.350 0.005 0.000 0.291 65 E C -0.895 175.746 176.600 0.068 0.000 0.916 65 E CA 1.089 57.532 56.400 0.072 0.000 0.981 65 E CB -1.107 28.620 29.700 0.044 0.000 1.498 65 E HN 0.742 nan 8.360 nan 0.000 0.452 66 A N -0.134 122.742 122.820 0.093 0.000 2.366 66 A HA 0.612 4.935 4.320 0.005 0.000 0.249 66 A C 0.333 177.988 177.584 0.118 0.000 1.084 66 A CA 0.521 52.609 52.037 0.085 0.000 0.794 66 A CB 1.107 20.195 19.000 0.147 0.000 1.034 66 A HN 0.433 nan 8.150 nan 0.000 0.491 67 S N 0.087 115.796 115.700 0.015 0.000 2.594 67 S HA 0.711 5.183 4.470 0.005 0.000 0.296 67 S C -1.428 173.156 174.600 -0.027 0.000 1.124 67 S CA -0.464 57.778 58.200 0.070 0.000 1.011 67 S CB 0.172 63.389 63.200 0.029 0.000 1.016 67 S HN 0.447 nan 8.310 nan 0.000 0.485 68 F N 4.224 124.285 119.950 0.186 0.000 2.477 68 F HA 0.638 5.168 4.527 0.005 0.000 0.335 68 F C -0.466 175.424 175.800 0.150 0.000 1.130 68 F CA -0.846 57.275 58.000 0.201 0.000 0.948 68 F CB 1.927 40.988 39.000 0.101 0.000 1.154 68 F HN 0.445 nan 8.300 nan 0.000 0.439 69 L N 4.774 126.174 121.223 0.295 0.000 2.376 69 L HA 0.580 4.923 4.340 0.005 0.000 0.275 69 L C 0.233 177.215 176.870 0.187 0.000 0.987 69 L CA -0.692 54.263 54.840 0.192 0.000 0.828 69 L CB 1.293 43.431 42.059 0.132 0.000 1.249 69 L HN 0.651 nan 8.230 nan 0.000 0.409 70 R N 2.629 123.212 120.500 0.139 0.000 3.322 70 R HA -0.189 4.154 4.340 0.005 0.000 0.253 70 R C -0.656 175.745 176.300 0.168 0.000 0.987 70 R CA 0.820 56.990 56.100 0.117 0.000 0.666 70 R CB -2.282 28.073 30.300 0.092 0.000 1.072 70 R HN 0.577 nan 8.270 nan 0.000 0.447 71 C N -0.127 119.303 119.300 0.218 0.000 2.397 71 C HA 0.280 4.743 4.460 0.005 0.000 0.343 71 C C 0.709 175.834 174.990 0.226 0.000 1.188 71 C CA -0.844 58.355 59.018 0.302 0.000 1.992 71 C CB 1.555 29.599 27.740 0.507 0.000 2.358 71 C HN 0.339 nan 8.230 nan 0.000 0.518 72 D N 1.610 122.175 120.400 0.274 0.000 2.441 72 D HA 0.284 4.927 4.640 0.005 0.000 0.221 72 D C 0.037 176.505 176.300 0.279 0.000 1.156 72 D CA 0.007 54.138 54.000 0.219 0.000 0.896 72 D CB 0.345 41.276 40.800 0.218 0.000 1.028 72 D HN 0.476 nan 8.370 nan 0.000 0.509 73 L N 2.937 124.215 121.223 0.092 0.000 2.791 73 L HA 0.155 4.498 4.340 0.005 0.000 0.239 73 L C 0.692 177.500 176.870 -0.103 0.000 1.203 73 L CA -0.178 54.619 54.840 -0.072 0.000 1.002 73 L CB 0.146 42.032 42.059 -0.287 0.000 1.295 73 L HN 0.214 nan 8.230 nan 0.000 0.504 74 T N 2.058 116.549 114.554 -0.106 0.000 2.891 74 T HA -0.073 4.279 4.350 0.005 0.000 0.296 74 T C 1.224 175.733 174.700 -0.318 0.000 1.025 74 T CA 0.251 62.150 62.100 -0.334 0.000 1.149 74 T CB 0.363 68.774 68.868 -0.761 0.000 1.007 74 T HN 0.285 nan 8.240 nan 0.000 0.528 75 M N -1.144 118.297 119.600 -0.265 0.000 2.763 75 M HA -0.230 4.252 4.480 0.005 0.000 0.178 75 M C 0.678 176.907 176.300 -0.118 0.000 0.620 75 M CA 0.598 55.806 55.300 -0.153 0.000 0.594 75 M CB -2.794 29.760 32.600 -0.077 0.000 2.167 75 M HN 0.835 nan 8.290 nan 0.000 0.512 76 A N 1.118 123.829 122.820 -0.182 0.000 2.462 76 A HA 0.308 4.631 4.320 0.005 0.000 0.243 76 A C 0.529 177.922 177.584 -0.320 0.000 1.076 76 A CA 0.238 52.130 52.037 -0.242 0.000 0.773 76 A CB 0.189 18.946 19.000 -0.405 0.000 1.010 76 A HN 0.351 nan 8.150 nan 0.000 0.493 77 D N 1.817 122.055 120.400 -0.270 0.000 2.456 77 D HA 0.296 4.939 4.640 0.005 0.000 0.219 77 D C -0.030 176.032 176.300 -0.397 0.000 1.126 77 D CA -0.330 53.493 54.000 -0.294 0.000 0.890 77 D CB 0.156 40.852 40.800 -0.173 0.000 1.025 77 D HN 0.295 nan 8.370 nan 0.000 0.511 78 C N 3.077 122.028 119.300 -0.581 0.000 2.668 78 C HA 0.208 4.671 4.460 0.005 0.000 0.301 78 C C 0.896 175.624 174.990 -0.437 0.000 1.351 78 C CA -0.495 58.155 59.018 -0.614 0.000 1.757 78 C CB -2.023 25.112 27.740 -1.008 0.000 2.179 78 C HN 0.638 nan 8.230 nan 0.000 0.586 79 S N 0.952 116.450 115.700 -0.338 0.000 2.568 79 S HA 0.284 4.757 4.470 0.005 0.000 0.282 79 S C 0.711 175.183 174.600 -0.213 0.000 1.338 79 S CA 0.005 58.081 58.200 -0.206 0.000 1.045 79 S CB 0.141 63.256 63.200 -0.141 0.000 0.873 79 S HN 0.702 nan 8.310 nan 0.000 0.516 80 R N -1.019 119.404 120.500 -0.128 0.000 4.000 80 R HA -0.170 4.172 4.340 0.005 0.000 0.362 80 R C 0.155 176.327 176.300 -0.213 0.000 1.183 80 R CA 1.001 57.023 56.100 -0.130 0.000 1.011 80 R CB -3.000 27.233 30.300 -0.112 0.000 1.501 80 R HN 0.969 nan 8.270 nan 0.000 0.553 81 S N 0.386 115.952 115.700 -0.224 0.000 2.592 81 S HA 0.278 4.751 4.470 0.005 0.000 0.271 81 S C 0.212 174.697 174.600 -0.191 0.000 1.326 81 S CA -0.813 57.251 58.200 -0.228 0.000 1.024 81 S CB 1.546 64.621 63.200 -0.207 0.000 0.921 81 S HN 0.220 nan 8.310 nan 0.000 0.527 82 Q N 0.827 120.536 119.800 -0.151 0.000 2.337 82 Q HA 0.340 4.683 4.340 0.005 0.000 0.255 82 Q C -0.612 175.287 176.000 -0.168 0.000 0.997 82 Q CA -0.575 55.147 55.803 -0.135 0.000 0.925 82 Q CB 0.762 29.465 28.738 -0.059 0.000 1.212 82 Q HN 0.798 nan 8.270 nan 0.000 0.436 83 C N 2.974 122.096 119.300 -0.296 0.000 2.994 83 C HA 0.218 4.681 4.460 0.005 0.000 0.284 83 C C 0.066 174.986 174.990 -0.117 0.000 1.404 83 C CA -0.583 58.238 59.018 -0.328 0.000 1.775 83 C CB -0.737 26.413 27.740 -0.984 0.000 2.458 83 C HN 0.702 nan 8.230 nan 0.000 0.593 84 L N 1.901 123.093 121.223 -0.051 0.000 2.477 84 L HA 0.527 4.870 4.340 0.005 0.000 0.272 84 L C 1.165 178.071 176.870 0.061 0.000 1.157 84 L CA 1.975 56.833 54.840 0.030 0.000 0.889 84 L CB -0.010 42.062 42.059 0.022 0.000 1.158 84 L HN 0.537 nan 8.230 nan 0.000 0.473 85 G N 3.622 112.483 108.800 0.102 0.000 2.179 85 G HA2 -0.292 3.671 3.960 0.005 0.000 0.260 85 G HA3 -0.292 3.671 3.960 0.005 0.000 0.260 85 G C 0.049 175.052 174.900 0.173 0.000 0.977 85 G CA 0.164 45.346 45.100 0.136 0.000 0.641 85 G HN 0.814 nan 8.290 nan 0.000 0.533 86 L N 1.234 122.560 121.223 0.172 0.000 2.514 86 L HA 0.552 4.895 4.340 0.005 0.000 0.280 86 L C 0.471 177.501 176.870 0.268 0.000 1.223 86 L CA 0.552 55.522 54.840 0.216 0.000 0.864 86 L CB 0.777 42.968 42.059 0.220 0.000 1.118 86 L HN 0.361 nan 8.230 nan 0.000 0.494 87 E N 4.509 124.874 120.200 0.274 0.000 2.191 87 E HA 0.463 4.815 4.350 0.005 0.000 0.263 87 E C -1.809 174.975 176.600 0.305 0.000 0.881 87 E CA -0.764 55.796 56.400 0.267 0.000 0.757 87 E CB 1.135 30.946 29.700 0.185 0.000 1.147 87 E HN 0.598 nan 8.360 nan 0.000 0.414 88 L N 5.082 126.470 121.223 0.274 0.000 2.372 88 L HA 0.478 4.820 4.340 0.005 0.000 0.273 88 L C -0.796 176.166 176.870 0.153 0.000 0.989 88 L CA -0.184 54.808 54.840 0.253 0.000 0.841 88 L CB 1.404 43.620 42.059 0.262 0.000 1.225 88 L HN 0.524 nan 8.230 nan 0.000 0.414 89 R N 3.365 123.942 120.500 0.128 0.000 2.513 89 R HA 0.434 4.777 4.340 0.005 0.000 0.301 89 R C -0.897 175.419 176.300 0.027 0.000 0.968 89 R CA -0.791 55.343 56.100 0.058 0.000 0.872 89 R CB 1.650 31.989 30.300 0.065 0.000 1.177 89 R HN 0.566 nan 8.270 nan 0.000 0.444 90 D N 0.564 120.940 120.400 -0.040 0.000 2.772 90 D HA -0.162 4.480 4.640 0.005 0.000 0.233 90 D C -0.645 175.630 176.300 -0.042 0.000 1.143 90 D CA 0.818 54.787 54.000 -0.051 0.000 0.700 90 D CB -1.527 39.267 40.800 -0.011 0.000 1.076 90 D HN 0.388 nan 8.370 nan 0.000 0.430 91 C N 0.650 119.903 119.300 -0.079 0.000 2.358 91 C HA 0.427 4.890 4.460 0.005 0.000 0.342 91 C C 0.928 175.851 174.990 -0.111 0.000 1.234 91 C CA -0.806 58.187 59.018 -0.043 0.000 1.969 91 C CB 1.466 29.200 27.740 -0.009 0.000 2.346 91 C HN 0.236 nan 8.230 nan 0.000 0.525 92 Q N 1.737 121.509 119.800 -0.047 0.000 2.323 92 Q HA 0.523 4.866 4.340 0.005 0.000 0.257 92 Q C -0.047 175.915 176.000 -0.063 0.000 1.022 92 Q CA 0.173 55.939 55.803 -0.062 0.000 0.919 92 Q CB 0.716 29.446 28.738 -0.013 0.000 1.220 92 Q HN 0.801 nan 8.270 nan 0.000 0.427 93 A N 4.973 127.745 122.820 -0.081 0.000 2.594 93 A HA 0.248 4.571 4.320 0.005 0.000 0.292 93 A C -0.584 177.018 177.584 0.029 0.000 1.026 93 A CA -0.572 51.463 52.037 -0.003 0.000 0.983 93 A CB -0.019 19.076 19.000 0.159 0.000 1.233 93 A HN 0.707 nan 8.150 nan 0.000 0.519 94 L N 0.952 122.157 121.223 -0.030 0.000 2.640 94 L HA 0.355 4.698 4.340 0.005 0.000 0.280 94 L C 1.300 178.150 176.870 -0.034 0.000 1.229 94 L CA 2.220 57.060 54.840 0.001 0.000 0.919 94 L CB -0.021 42.018 42.059 -0.034 0.000 1.168 94 L HN 1.073 nan 8.230 nan 0.000 0.496 95 G N 4.153 112.981 108.800 0.047 0.000 2.166 95 G HA2 -0.349 3.614 3.960 0.005 0.000 0.260 95 G HA3 -0.349 3.614 3.960 0.005 0.000 0.260 95 G C 0.512 175.358 174.900 -0.090 0.000 0.986 95 G CA 0.392 45.490 45.100 -0.005 0.000 0.683 95 G HN 0.842 nan 8.290 nan 0.000 0.527 96 I N 0.409 120.917 120.570 -0.103 0.000 2.752 96 I HA 0.230 4.402 4.170 0.005 0.000 0.287 96 I C 0.218 176.110 176.117 -0.375 0.000 1.188 96 I CA -0.306 60.842 61.300 -0.253 0.000 1.427 96 I CB 0.475 38.356 38.000 -0.198 0.000 1.365 96 I HN 0.174 nan 8.210 nan 0.000 0.585 97 N N 6.464 124.856 118.700 -0.513 0.000 2.446 97 N HA 0.285 5.028 4.740 0.005 0.000 0.265 97 N C -0.904 174.220 175.510 -0.644 0.000 0.975 97 N CA -0.269 52.517 53.050 -0.439 0.000 0.928 97 N CB 0.697 39.010 38.487 -0.289 0.000 1.160 97 N HN 0.427 nan 8.380 nan 0.000 0.495 98 F N 0.655 120.380 119.950 -0.375 0.000 2.764 98 F HA 0.213 4.743 4.527 0.005 0.000 0.310 98 F C 0.877 176.615 175.800 -0.103 0.000 1.124 98 F CA -0.496 57.361 58.000 -0.238 0.000 1.252 98 F CB -0.035 38.841 39.000 -0.207 0.000 1.010 98 F HN 0.322 nan 8.300 nan 0.000 0.518 99 S N 0.956 116.663 115.700 0.011 0.000 2.575 99 S HA 0.112 4.585 4.470 0.005 0.000 0.295 99 S C 1.072 175.701 174.600 0.047 0.000 1.267 99 S CA -0.337 57.889 58.200 0.043 0.000 1.074 99 S CB 0.360 63.564 63.200 0.007 0.000 0.829 99 S HN 0.606 nan 8.310 nan 0.000 0.497 100 R N -0.895 119.653 120.500 0.080 0.000 3.840 100 R HA -0.173 4.170 4.340 0.005 0.000 0.464 100 R C 0.425 176.750 176.300 0.043 0.000 0.986 100 R CA 0.925 57.061 56.100 0.060 0.000 1.305 100 R CB -2.368 27.956 30.300 0.041 0.000 1.950 100 R HN 0.992 nan 8.270 nan 0.000 0.526 101 A N 1.916 124.777 122.820 0.069 0.000 2.450 101 A HA 0.396 4.719 4.320 0.005 0.000 0.255 101 A C 0.749 178.297 177.584 -0.060 0.000 1.096 101 A CA 0.347 52.367 52.037 -0.029 0.000 0.778 101 A CB 0.391 19.419 19.000 0.046 0.000 1.031 101 A HN 0.344 nan 8.150 nan 0.000 0.494 102 S N 1.984 117.591 115.700 -0.155 0.000 2.475 102 S HA 0.658 5.131 4.470 0.005 0.000 0.281 102 S C -0.064 174.382 174.600 -0.257 0.000 1.198 102 S CA -0.401 57.744 58.200 -0.090 0.000 1.063 102 S CB 0.409 63.584 63.200 -0.042 0.000 0.972 102 S HN 0.503 nan 8.310 nan 0.000 0.486 103 F N 1.726 121.674 119.950 -0.004 0.000 2.432 103 F HA 0.556 5.086 4.527 0.005 0.000 0.247 103 F C 1.644 177.434 175.800 -0.018 0.000 0.972 103 F CA 0.121 58.106 58.000 -0.025 0.000 1.083 103 F CB -0.724 38.240 39.000 -0.059 0.000 1.285 103 F HN 0.751 nan 8.300 nan 0.000 0.693 104 A N 0.874 123.811 122.820 0.195 0.000 2.407 104 A HA 0.253 4.576 4.320 0.005 0.000 0.248 104 A C -0.277 177.343 177.584 0.060 0.000 1.082 104 A CA -0.439 51.652 52.037 0.090 0.000 0.785 104 A CB -0.215 18.815 19.000 0.050 0.000 1.020 104 A HN 0.336 nan 8.150 nan 0.000 0.489 105 N N 1.274 119.998 118.700 0.041 0.000 2.475 105 N HA 0.310 5.053 4.740 0.005 0.000 0.267 105 N C 1.614 177.138 175.510 0.023 0.000 1.169 105 N CA 0.832 53.900 53.050 0.029 0.000 0.947 105 N CB 1.151 39.653 38.487 0.025 0.000 1.061 105 N HN 0.788 nan 8.380 nan 0.000 0.466 106 Q N 2.945 122.758 119.800 0.021 0.000 2.173 106 Q HA -0.142 4.201 4.340 0.005 0.000 0.208 106 Q C 1.163 177.168 176.000 0.008 0.000 0.989 106 Q CA 1.546 57.358 55.803 0.014 0.000 0.872 106 Q CB -1.078 27.668 28.738 0.014 0.000 0.909 106 Q HN 0.808 nan 8.270 nan 0.000 0.420 107 I N 0.099 120.675 120.570 0.010 0.000 2.268 107 I HA 0.292 4.465 4.170 0.005 0.000 0.298 107 I C 0.252 176.374 176.117 0.008 0.000 1.185 107 I CA -0.409 60.896 61.300 0.008 0.000 1.548 107 I CB -0.230 37.776 38.000 0.010 0.000 1.492 107 I HN -0.018 nan 8.210 nan 0.000 0.711 108 T N 5.053 119.608 114.554 0.001 0.000 2.751 108 T HA 0.142 4.494 4.350 0.005 0.000 0.290 108 T C -0.171 174.524 174.700 -0.008 0.000 0.919 108 T CA -0.098 62.000 62.100 -0.004 0.000 1.136 108 T CB 0.473 69.331 68.868 -0.016 0.000 0.875 108 T HN 0.443 nan 8.240 nan 0.000 0.532 109 V N 7.778 127.692 119.914 0.000 0.000 2.311 109 V HA 0.452 4.575 4.120 0.005 0.000 0.275 109 V C 0.287 176.371 176.094 -0.017 0.000 1.022 109 V CA -0.927 61.372 62.300 -0.001 0.000 0.830 109 V CB 0.771 32.606 31.823 0.020 0.000 1.012 109 V HN 0.822 nan 8.190 nan 0.000 0.452 110 K N 5.164 125.534 120.400 -0.050 0.000 2.412 110 K HA 0.406 4.729 4.320 0.005 0.000 0.284 110 K C 0.013 176.521 176.600 -0.155 0.000 1.046 110 K CA 0.503 56.727 56.287 -0.107 0.000 0.999 110 K CB 0.586 33.012 32.500 -0.124 0.000 0.941 110 K HN 0.997 nan 8.250 nan 0.000 0.474 111 S N 2.925 118.491 115.700 -0.224 0.000 2.752 111 S HA 0.261 4.734 4.470 0.005 0.000 0.284 111 S C -0.302 174.000 174.600 -0.497 0.000 1.189 111 S CA -0.850 57.161 58.200 -0.316 0.000 0.835 111 S CB 0.217 63.337 63.200 -0.133 0.000 1.192 111 S HN 0.552 nan 8.310 nan 0.000 0.506 112 Y N 0.205 120.307 120.300 -0.329 0.000 2.495 112 Y HA 0.455 5.008 4.550 0.005 0.000 0.293 112 Y C 0.130 175.871 175.900 -0.265 0.000 1.186 112 Y CA -0.580 57.352 58.100 -0.280 0.000 1.266 112 Y CB -0.297 37.997 38.460 -0.277 0.000 1.101 112 Y HN 0.413 nan 8.280 nan 0.000 0.517 116 A N -0.268 122.490 122.820 -0.104 0.000 2.599 116 A HA 0.728 5.051 4.320 0.005 0.000 0.290 116 A C -1.689 175.732 177.584 -0.272 0.000 1.101 116 A CA -0.638 51.371 52.037 -0.048 0.000 0.674 116 A CB 1.061 20.157 19.000 0.160 0.000 1.277 116 A HN 0.201 nan 8.150 nan 0.000 0.419 117 H N 1.254 120.393 119.070 0.115 0.000 2.854 117 H HA 0.384 4.943 4.556 0.005 0.000 0.275 117 H C -1.505 173.887 175.328 0.108 0.000 1.198 117 H CA -0.196 55.911 56.048 0.098 0.000 1.489 117 H CB 0.827 30.647 29.762 0.096 0.000 1.519 117 H HN 0.433 nan 8.280 nan 0.000 0.503 118 L N 3.662 124.990 121.223 0.175 0.000 2.337 118 L HA 0.316 4.658 4.340 0.005 0.000 0.269 118 L C 0.256 177.190 176.870 0.106 0.000 1.018 118 L CA -0.587 54.361 54.840 0.179 0.000 0.876 118 L CB 1.069 43.270 42.059 0.237 0.000 1.236 118 L HN 0.426 nan 8.230 nan 0.000 0.436 119 T N -2.278 112.305 114.554 0.049 0.000 2.893 119 T HA 0.641 4.994 4.350 0.005 0.000 0.291 119 T C 0.832 175.473 174.700 -0.098 0.000 1.028 119 T CA 0.014 62.108 62.100 -0.010 0.000 0.995 119 T CB 2.091 70.983 68.868 0.040 0.000 1.051 119 T HN 0.755 nan 8.240 nan 0.000 0.470 120 G N 2.207 110.920 108.800 -0.145 0.000 2.153 120 G HA2 -0.227 3.736 3.960 0.005 0.000 0.252 120 G HA3 -0.227 3.736 3.960 0.005 0.000 0.252 120 G C -0.060 174.686 174.900 -0.257 0.000 0.994 120 G CA -0.203 44.801 45.100 -0.161 0.000 0.698 120 G HN 0.939 nan 8.290 nan 0.000 0.521 121 N N 0.154 118.581 118.700 -0.455 0.000 2.492 121 N HA 0.331 5.074 4.740 0.005 0.000 0.289 121 N C -0.449 174.644 175.510 -0.695 0.000 1.133 121 N CA -0.626 52.023 53.050 -0.670 0.000 0.961 121 N CB 0.909 38.656 38.487 -1.234 0.000 1.186 121 N HN 0.191 nan 8.380 nan 0.000 0.493 122 N N 1.082 119.472 118.700 -0.518 0.000 2.437 122 N HA 0.152 4.895 4.740 0.005 0.000 0.243 122 N C -0.929 174.368 175.510 -0.355 0.000 1.041 122 N CA -0.123 52.702 53.050 -0.377 0.000 0.940 122 N CB -0.328 38.047 38.487 -0.188 0.000 1.133 122 N HN 0.446 nan 8.380 nan 0.000 0.506 123 F N 0.960 120.739 119.950 -0.286 0.000 2.837 123 F HA 0.240 4.770 4.527 0.005 0.000 0.298 123 F C 0.841 176.592 175.800 -0.081 0.000 1.161 123 F CA -0.718 57.170 58.000 -0.188 0.000 1.353 123 F CB 0.394 39.168 39.000 -0.378 0.000 0.951 123 F HN 0.247 nan 8.300 nan 0.000 0.508 124 S N 0.053 115.785 115.700 0.053 0.000 2.537 124 S HA -0.023 4.450 4.470 0.005 0.000 0.286 124 S C -0.085 174.575 174.600 0.099 0.000 1.299 124 S CA 0.110 58.295 58.200 -0.024 0.000 1.067 124 S CB -0.182 63.001 63.200 -0.029 0.000 0.864 124 S HN 0.545 nan 8.310 nan 0.000 0.494 125 Y N -1.720 118.642 120.300 0.104 0.000 4.409 125 Y HA -0.325 4.228 4.550 0.005 0.000 0.228 125 Y C 0.845 176.781 175.900 0.061 0.000 1.108 125 Y CA 0.309 58.450 58.100 0.069 0.000 1.955 125 Y CB -2.357 36.117 38.460 0.024 0.000 1.615 125 Y HN 0.774 nan 8.280 nan 0.000 0.665 126 A N 0.578 123.514 122.820 0.193 0.000 2.313 126 A HA 0.508 4.830 4.320 0.005 0.000 0.261 126 A C 0.385 178.003 177.584 0.057 0.000 1.090 126 A CA 0.056 52.148 52.037 0.092 0.000 0.807 126 A CB 0.395 19.473 19.000 0.130 0.000 1.055 126 A HN 0.354 nan 8.150 nan 0.000 0.492 127 N N 0.012 118.630 118.700 -0.137 0.000 2.518 127 N HA 0.459 5.202 4.740 0.005 0.000 0.254 127 N C -1.507 173.881 175.510 -0.203 0.000 0.979 127 N CA -0.393 52.611 53.050 -0.075 0.000 0.930 127 N CB 0.171 38.618 38.487 -0.067 0.000 1.152 127 N HN 0.385 nan 8.380 nan 0.000 0.505 128 F N 0.612 120.628 119.950 0.110 0.000 2.805 128 F HA 0.269 4.799 4.527 0.005 0.000 0.317 128 F C 0.903 176.749 175.800 0.078 0.000 1.146 128 F CA -0.588 57.470 58.000 0.097 0.000 1.265 128 F CB 0.194 39.208 39.000 0.023 0.000 0.992 128 F HN 0.430 nan 8.300 nan 0.000 0.511 129 E N 0.599 120.926 120.200 0.211 0.000 2.493 129 E HA 0.277 4.630 4.350 0.005 0.000 0.255 129 E C 1.425 178.119 176.600 0.158 0.000 0.999 129 E CA 1.082 57.593 56.400 0.186 0.000 0.934 129 E CB 0.256 30.054 29.700 0.163 0.000 0.940 129 E HN 0.605 nan 8.360 nan 0.000 0.473 130 G N 3.397 112.270 108.800 0.122 0.000 2.179 130 G HA2 -0.330 3.633 3.960 0.005 0.000 0.260 130 G HA3 -0.330 3.633 3.960 0.005 0.000 0.260 130 G C 0.335 175.290 174.900 0.091 0.000 0.977 130 G CA 0.104 45.254 45.100 0.083 0.000 0.641 130 G HN 0.666 nan 8.290 nan 0.000 0.533 131 C N 0.058 119.440 119.300 0.136 0.000 2.652 131 C HA 0.539 5.002 4.460 0.005 0.000 0.412 131 C C 1.032 176.072 174.990 0.083 0.000 1.294 131 C CA -0.007 59.117 59.018 0.177 0.000 2.127 131 C CB 0.747 28.667 27.740 0.299 0.000 2.691 131 C HN 0.563 nan 8.230 nan 0.000 0.615 132 L N 3.936 125.226 121.223 0.112 0.000 2.417 132 L HA 0.402 4.745 4.340 0.005 0.000 0.258 132 L C -0.274 176.612 176.870 0.027 0.000 1.088 132 L CA 0.389 55.258 54.840 0.047 0.000 0.975 132 L CB -0.251 41.844 42.059 0.059 0.000 1.341 132 L HN 0.629 nan 8.230 nan 0.000 0.431 133 L N 3.742 124.906 121.223 -0.099 0.000 2.865 133 L HA 0.335 4.677 4.340 0.005 0.000 0.233 133 L C 0.165 176.950 176.870 -0.141 0.000 1.320 133 L CA 0.072 54.787 54.840 -0.209 0.000 1.225 133 L CB -0.308 41.502 42.059 -0.416 0.000 1.542 133 L HN 0.519 nan 8.230 nan 0.000 0.432 134 E N 0.924 121.081 120.200 -0.072 0.000 2.216 134 E HA 0.174 4.526 4.350 0.005 0.000 0.279 134 E C -0.082 176.485 176.600 -0.054 0.000 0.997 134 E CA -0.603 55.759 56.400 -0.063 0.000 0.817 134 E CB 1.208 30.882 29.700 -0.043 0.000 1.096 134 E HN 0.185 nan 8.360 nan 0.000 0.393 135 Q N 0.565 120.327 119.800 -0.063 0.000 2.463 135 Q HA -0.225 4.117 4.340 0.005 0.000 0.299 135 Q C -1.458 174.504 176.000 -0.064 0.000 1.353 135 Q CA 0.063 55.830 55.803 -0.060 0.000 0.828 135 Q CB -1.236 27.471 28.738 -0.052 0.000 1.157 135 Q HN 0.554 nan 8.270 nan 0.000 0.436 136 C N 0.456 119.707 119.300 -0.081 0.000 2.470 136 C HA 0.481 4.944 4.460 0.005 0.000 0.341 136 C C 0.351 175.291 174.990 -0.083 0.000 1.190 136 C CA -0.659 58.291 59.018 -0.113 0.000 1.904 136 C CB 1.703 29.366 27.740 -0.128 0.000 2.354 136 C HN 0.589 nan 8.230 nan 0.000 0.509 137 E N 1.266 121.399 120.200 -0.111 0.000 2.044 137 E HA 0.363 4.716 4.350 0.005 0.000 0.282 137 E C -0.748 175.883 176.600 0.052 0.000 1.031 137 E CA -0.002 56.405 56.400 0.011 0.000 0.824 137 E CB 0.238 30.014 29.700 0.127 0.000 1.076 137 E HN 0.617 nan 8.360 nan 0.000 0.395 138 L N 4.090 125.359 121.223 0.077 0.000 3.288 138 L HA 0.187 4.530 4.340 0.005 0.000 0.293 138 L C 0.135 177.110 176.870 0.175 0.000 1.294 138 L CA -0.438 54.491 54.840 0.147 0.000 1.006 138 L CB 0.538 42.708 42.059 0.183 0.000 1.407 138 L HN 0.353 nan 8.230 nan 0.000 0.592 139 S N -0.873 114.892 115.700 0.108 0.000 2.601 139 S HA 0.582 5.055 4.470 0.005 0.000 0.271 139 S C 1.246 175.863 174.600 0.029 0.000 1.305 139 S CA 0.286 58.535 58.200 0.080 0.000 1.022 139 S CB 1.561 64.799 63.200 0.064 0.000 0.940 139 S HN 0.528 nan 8.310 nan 0.000 0.525 140 G N 1.503 110.303 108.800 0.001 0.000 2.153 140 G HA2 -0.223 3.740 3.960 0.005 0.000 0.252 140 G HA3 -0.223 3.740 3.960 0.005 0.000 0.252 140 G C -0.142 174.673 174.900 -0.142 0.000 0.994 140 G CA -0.034 45.032 45.100 -0.056 0.000 0.698 140 G HN 0.771 nan 8.290 nan 0.000 0.521 141 N N -0.298 118.293 118.700 -0.182 0.000 2.495 141 N HA 0.478 5.221 4.740 0.005 0.000 0.280 141 N C 0.223 175.453 175.510 -0.467 0.000 1.168 141 N CA -0.493 52.285 53.050 -0.453 0.000 0.978 141 N CB 1.195 39.257 38.487 -0.709 0.000 1.191 141 N HN 0.446 nan 8.380 nan 0.000 0.497 142 R N 0.599 120.788 120.500 -0.519 0.000 2.346 142 R HA 0.259 4.602 4.340 0.005 0.000 0.311 142 R C -0.516 175.548 176.300 -0.393 0.000 0.983 142 R CA -0.415 55.484 56.100 -0.334 0.000 0.880 142 R CB 0.585 30.760 30.300 -0.209 0.000 1.100 142 R HN 0.633 nan 8.270 nan 0.000 0.453 143 W N 1.864 123.113 121.300 -0.085 0.000 2.499 143 W HA 0.233 4.895 4.660 0.004 0.000 0.362 143 W C -0.133 176.348 176.519 -0.063 0.000 0.945 143 W CA -0.426 56.919 57.345 -0.001 0.000 1.721 143 W CB 0.735 30.219 29.460 0.040 0.000 1.156 143 W HN 0.315 nan 8.180 nan 0.000 0.547 144 Q N 1.096 120.914 119.800 0.030 0.000 2.239 144 Q HA 0.193 4.536 4.340 0.005 0.000 0.286 144 Q C 1.320 177.050 176.000 -0.449 0.000 1.102 144 Q CA 1.712 57.435 55.803 -0.133 0.000 0.936 144 Q CB 0.694 29.345 28.738 -0.145 0.000 1.127 144 Q HN 0.583 nan 8.270 nan 0.000 0.380 145 G N 2.110 110.706 108.800 -0.341 0.000 2.184 145 G HA2 -0.327 3.636 3.960 0.005 0.000 0.264 145 G HA3 -0.327 3.636 3.960 0.005 0.000 0.264 145 G C 0.389 175.198 174.900 -0.151 0.000 0.975 145 G CA 0.104 44.960 45.100 -0.407 0.000 0.642 145 G HN 0.885 nan 8.290 nan 0.000 0.536 146 A N -0.115 122.689 122.820 -0.027 0.000 2.445 146 A HA 0.520 4.842 4.320 0.005 0.000 0.242 146 A C 0.558 178.233 177.584 0.152 0.000 1.075 146 A CA 0.592 52.730 52.037 0.168 0.000 0.777 146 A CB 0.307 19.550 19.000 0.405 0.000 1.013 146 A HN 0.819 nan 8.150 nan 0.000 0.493 147 N N 1.920 120.731 118.700 0.185 0.000 2.500 147 N HA 0.317 5.059 4.740 0.005 0.000 0.236 147 N C -0.509 175.125 175.510 0.206 0.000 1.022 147 N CA -0.143 52.999 53.050 0.153 0.000 0.935 147 N CB 0.286 38.843 38.487 0.118 0.000 1.147 147 N HN 0.533 nan 8.380 nan 0.000 0.512 148 L N 3.214 124.524 121.223 0.144 0.000 2.965 148 L HA 0.339 4.682 4.340 0.005 0.000 0.254 148 L C 0.102 177.020 176.870 0.081 0.000 1.220 148 L CA -0.557 54.334 54.840 0.085 0.000 1.023 148 L CB -0.205 41.807 42.059 -0.078 0.000 1.355 148 L HN 0.395 nan 8.230 nan 0.000 0.545 149 F N 1.254 121.199 119.950 -0.007 0.000 2.571 149 F HA 0.326 4.856 4.527 0.004 0.000 0.384 149 F C 1.520 177.317 175.800 -0.005 0.000 1.058 149 F CA 0.824 58.814 58.000 -0.016 0.000 1.200 149 F CB 0.603 39.601 39.000 -0.004 0.000 1.077 149 F HN 0.235 nan 8.300 nan 0.000 0.558 150 G N 3.847 112.342 108.800 -0.508 0.000 2.175 150 G HA2 -0.204 3.759 3.960 0.005 0.000 0.265 150 G HA3 -0.204 3.759 3.960 0.005 0.000 0.265 150 G C 0.300 175.112 174.900 -0.148 0.000 0.979 150 G CA 0.164 45.044 45.100 -0.368 0.000 0.663 150 G HN 1.213 nan 8.290 nan 0.000 0.533 151 A N -0.505 122.256 122.820 -0.098 0.000 2.313 151 A HA 0.783 5.105 4.320 0.005 0.000 0.261 151 A C 0.699 178.219 177.584 -0.107 0.000 1.090 151 A CA 0.918 52.916 52.037 -0.066 0.000 0.807 151 A CB 1.025 19.995 19.000 -0.050 0.000 1.055 151 A HN 1.588 nan 8.150 nan 0.000 0.492 152 S N 0.012 115.654 115.700 -0.097 0.000 2.502 152 S HA 0.551 5.023 4.470 0.005 0.000 0.304 152 S C -0.100 174.417 174.600 -0.138 0.000 1.097 152 S CA -0.640 57.494 58.200 -0.109 0.000 1.045 152 S CB 0.411 63.564 63.200 -0.079 0.000 1.019 152 S HN 0.556 nan 8.310 nan 0.000 0.481 153 L N 3.615 124.744 121.223 -0.155 0.000 2.818 153 L HA 0.441 4.784 4.340 0.005 0.000 0.243 153 L C 1.083 177.883 176.870 -0.117 0.000 1.185 153 L CA -0.424 54.316 54.840 -0.168 0.000 0.988 153 L CB -0.162 41.772 42.059 -0.208 0.000 1.292 153 L HN 0.753 nan 8.230 nan 0.000 0.519 154 A N 0.382 123.144 122.820 -0.098 0.000 2.567 154 A HA 0.354 4.677 4.320 0.005 0.000 0.240 154 A C 1.512 179.052 177.584 -0.073 0.000 1.053 154 A CA 0.907 52.897 52.037 -0.080 0.000 0.755 154 A CB -0.288 18.670 19.000 -0.070 0.000 0.978 154 A HN 0.678 nan 8.150 nan 0.000 0.507 155 G N 2.037 110.796 108.800 -0.067 0.000 2.162 155 G HA2 -0.208 3.755 3.960 0.005 0.000 0.260 155 G HA3 -0.208 3.755 3.960 0.005 0.000 0.260 155 G C 0.461 175.328 174.900 -0.056 0.000 0.976 155 G CA 0.500 45.561 45.100 -0.065 0.000 0.655 155 G HN 1.166 nan 8.290 nan 0.000 0.533 156 S N -0.065 115.603 115.700 -0.053 0.000 2.646 156 S HA 0.514 4.987 4.470 0.005 0.000 0.276 156 S C -0.288 174.309 174.600 -0.006 0.000 1.222 156 S CA -0.320 57.856 58.200 -0.041 0.000 1.014 156 S CB 1.721 64.882 63.200 -0.065 0.000 0.991 156 S HN 0.368 nan 8.310 nan 0.000 0.533 157 D N 1.258 121.669 120.400 0.017 0.000 2.347 157 D HA 0.251 4.893 4.640 0.005 0.000 0.235 157 D C -0.048 176.297 176.300 0.075 0.000 1.149 157 D CA -0.162 53.866 54.000 0.047 0.000 0.850 157 D CB 0.336 41.170 40.800 0.057 0.000 1.061 157 D HN 0.354 nan 8.370 nan 0.000 0.487 158 L N 2.478 123.759 121.223 0.098 0.000 2.808 158 L HA 0.114 4.457 4.340 0.005 0.000 0.246 158 L C 0.713 177.666 176.870 0.138 0.000 1.153 158 L CA -0.238 54.697 54.840 0.158 0.000 0.956 158 L CB 0.103 42.309 42.059 0.245 0.000 1.270 158 L HN 0.336 nan 8.230 nan 0.000 0.528 159 S N -0.003 115.756 115.700 0.098 0.000 2.573 159 S HA 0.188 4.661 4.470 0.005 0.000 0.297 159 S C 1.395 176.029 174.600 0.056 0.000 1.280 159 S CA 0.222 58.468 58.200 0.077 0.000 1.061 159 S CB 0.683 63.916 63.200 0.056 0.000 0.812 159 S HN 0.547 nan 8.310 nan 0.000 0.500 160 G N 1.931 110.759 108.800 0.047 0.000 2.153 160 G HA2 -0.262 3.701 3.960 0.005 0.000 0.252 160 G HA3 -0.262 3.701 3.960 0.005 0.000 0.252 160 G C 0.179 175.070 174.900 -0.015 0.000 0.994 160 G CA 0.233 45.345 45.100 0.019 0.000 0.698 160 G HN 0.997 nan 8.290 nan 0.000 0.521 161 S N -0.410 115.266 115.700 -0.040 0.000 2.617 161 S HA 0.500 4.973 4.470 0.005 0.000 0.269 161 S C 0.225 174.703 174.600 -0.203 0.000 1.292 161 S CA -0.247 57.856 58.200 -0.161 0.000 1.010 161 S CB 1.783 64.794 63.200 -0.315 0.000 0.944 161 S HN 0.469 nan 8.310 nan 0.000 0.536 162 E N 0.851 120.945 120.200 -0.178 0.000 2.145 162 E HA 0.316 4.669 4.350 0.005 0.000 0.262 162 E C -0.720 175.874 176.600 -0.011 0.000 0.883 162 E CA -0.293 56.072 56.400 -0.059 0.000 0.748 162 E CB 0.418 30.108 29.700 -0.017 0.000 1.140 162 E HN 0.565 nan 8.360 nan 0.000 0.417 163 F N 2.805 122.886 119.950 0.219 0.000 2.505 163 F HA 0.277 4.806 4.527 0.004 0.000 0.289 163 F C 1.555 177.380 175.800 0.041 0.000 1.101 163 F CA 0.978 59.068 58.000 0.150 0.000 1.446 163 F CB 0.083 39.137 39.000 0.090 0.000 1.123 163 F HN 0.806 nan 8.300 nan 0.000 0.564 164 G N 0.458 109.407 108.800 0.247 0.000 2.601 164 G HA2 -0.300 3.663 3.960 0.005 0.000 0.252 164 G HA3 -0.300 3.663 3.960 0.005 0.000 0.252 164 G C -0.177 174.778 174.900 0.092 0.000 1.294 164 G CA -0.502 44.678 45.100 0.135 0.000 0.912 164 G HN 0.273 nan 8.290 nan 0.000 0.574 165 Q N 0.374 120.183 119.800 0.014 0.000 2.844 165 Q HA 0.341 4.684 4.340 0.005 0.000 0.235 165 Q C 0.625 176.466 176.000 -0.265 0.000 1.336 165 Q CA -0.447 55.330 55.803 -0.043 0.000 1.026 165 Q CB 0.255 29.008 28.738 0.024 0.000 1.513 165 Q HN 0.384 nan 8.270 nan 0.000 0.577 166 I N 1.239 121.407 120.570 -0.670 0.000 2.696 166 I HA -0.044 4.128 4.170 0.005 0.000 0.284 166 I C 0.736 176.347 176.117 -0.843 0.000 1.129 166 I CA -0.136 60.637 61.300 -0.879 0.000 1.410 166 I CB 0.712 37.868 38.000 -1.406 0.000 1.399 166 I HN 0.428 nan 8.210 nan 0.000 0.579 167 D N 5.056 125.200 120.400 -0.427 0.000 2.489 167 D HA -0.039 4.603 4.640 0.005 0.000 0.237 167 D C 0.869 177.057 176.300 -0.186 0.000 1.212 167 D CA -0.008 53.871 54.000 -0.201 0.000 1.058 167 D CB -0.054 40.730 40.800 -0.027 0.000 1.098 167 D HN 0.347 nan 8.370 nan 0.000 0.509 168 W N 2.643 123.891 121.300 -0.086 0.000 2.392 168 W HA -0.099 4.564 4.660 0.005 0.000 0.279 168 W C 2.305 178.747 176.519 -0.127 0.000 1.225 168 W CA 0.592 57.849 57.345 -0.146 0.000 1.233 168 W CB -0.015 29.355 29.460 -0.150 0.000 1.122 168 W HN 0.517 nan 8.180 nan 0.000 0.561 169 A N -0.736 122.158 122.820 0.124 0.000 2.167 169 A HA -0.026 4.297 4.320 0.005 0.000 0.214 169 A C 1.663 179.231 177.584 -0.027 0.000 1.151 169 A CA 1.330 53.394 52.037 0.045 0.000 0.735 169 A CB -0.423 18.606 19.000 0.048 0.000 0.802 169 A HN 0.105 nan 8.150 nan 0.000 0.467 170 S N -1.090 114.576 115.700 -0.057 0.000 2.568 170 S HA 0.354 4.827 4.470 0.005 0.000 0.232 170 S C -0.055 174.414 174.600 -0.219 0.000 0.975 170 S CA 0.117 58.202 58.200 -0.192 0.000 0.949 170 S CB 0.350 63.432 63.200 -0.197 0.000 0.829 170 S HN 0.350 nan 8.310 nan 0.000 0.479 171 V N 2.310 122.142 119.914 -0.137 0.000 2.760 171 V HA 0.546 4.668 4.120 0.005 0.000 0.309 171 V C -1.525 174.501 176.094 -0.113 0.000 1.077 171 V CA -1.086 61.129 62.300 -0.142 0.000 0.910 171 V CB 2.022 33.746 31.823 -0.164 0.000 1.008 171 V HN 0.213 nan 8.190 nan 0.000 0.424 172 N N 5.295 123.924 118.700 -0.118 0.000 2.430 172 N HA 0.348 5.091 4.740 0.005 0.000 0.265 172 N C 0.111 175.559 175.510 -0.104 0.000 1.100 172 N CA 0.045 53.035 53.050 -0.099 0.000 0.961 172 N CB 1.087 39.519 38.487 -0.092 0.000 1.075 172 N HN 0.762 nan 8.380 nan 0.000 0.478 173 L N 1.916 123.083 121.223 -0.093 0.000 2.766 173 L HA 0.234 4.576 4.340 0.005 0.000 0.242 173 L C 0.520 177.338 176.870 -0.086 0.000 1.136 173 L CA -0.124 54.657 54.840 -0.098 0.000 0.933 173 L CB 0.041 42.036 42.059 -0.106 0.000 1.241 173 L HN 0.441 nan 8.230 nan 0.000 0.522 174 Q N 0.682 120.435 119.800 -0.078 0.000 2.263 174 Q HA 0.173 4.516 4.340 0.005 0.000 0.289 174 Q C 1.251 177.212 176.000 -0.064 0.000 1.061 174 Q CA 0.993 56.755 55.803 -0.068 0.000 0.927 174 Q CB 0.447 29.148 28.738 -0.062 0.000 1.154 174 Q HN 0.395 nan 8.270 nan 0.000 0.378 175 G N 1.723 110.488 108.800 -0.058 0.000 2.162 175 G HA2 -0.307 3.656 3.960 0.005 0.000 0.260 175 G HA3 -0.307 3.656 3.960 0.005 0.000 0.260 175 G C 0.197 175.070 174.900 -0.044 0.000 0.976 175 G CA -0.171 44.899 45.100 -0.051 0.000 0.655 175 G HN 0.670 nan 8.290 nan 0.000 0.533 176 C N 0.745 120.016 119.300 -0.048 0.000 2.605 176 C HA 0.504 4.967 4.460 0.005 0.000 0.404 176 C C 0.714 175.696 174.990 -0.014 0.000 1.284 176 C CA -0.373 58.625 59.018 -0.033 0.000 2.199 176 C CB 1.152 28.867 27.740 -0.042 0.000 2.647 176 C HN 0.513 nan 8.230 nan 0.000 0.604 177 D N 1.863 122.269 120.400 0.011 0.000 2.380 177 D HA 0.259 4.902 4.640 0.005 0.000 0.230 177 D C 0.200 176.530 176.300 0.049 0.000 1.154 177 D CA 0.043 54.058 54.000 0.025 0.000 0.859 177 D CB 0.381 41.203 40.800 0.037 0.000 1.045 177 D HN 0.489 nan 8.370 nan 0.000 0.495 178 L N 3.428 124.674 121.223 0.037 0.000 2.818 178 L HA 0.279 4.622 4.340 0.005 0.000 0.243 178 L C 1.113 178.021 176.870 0.065 0.000 1.185 178 L CA -0.396 54.488 54.840 0.073 0.000 0.988 178 L CB 0.062 42.127 42.059 0.011 0.000 1.292 178 L HN 0.086 nan 8.230 nan 0.000 0.519 179 R N 1.345 121.873 120.500 0.046 0.000 2.640 179 R HA 0.008 4.350 4.340 0.005 0.000 0.270 179 R C 0.322 176.652 176.300 0.051 0.000 1.024 179 R CA 0.148 56.270 56.100 0.036 0.000 1.085 179 R CB 0.229 30.544 30.300 0.027 0.000 0.963 179 R HN 0.201 nan 8.270 nan 0.000 0.426 180 Q N -1.228 118.597 119.800 0.042 0.000 2.481 180 Q HA -0.220 4.123 4.340 0.005 0.000 0.272 180 Q C -0.843 175.194 176.000 0.063 0.000 1.157 180 Q CA 0.842 56.671 55.803 0.042 0.000 0.935 180 Q CB -2.225 26.532 28.738 0.031 0.000 1.338 180 Q HN 0.591 nan 8.270 nan 0.000 0.494 181 C N 1.770 121.128 119.300 0.096 0.000 2.391 181 C HA 0.417 4.880 4.460 0.005 0.000 0.339 181 C C 0.629 175.715 174.990 0.159 0.000 1.205 181 C CA -0.869 58.247 59.018 0.162 0.000 1.937 181 C CB 1.386 29.310 27.740 0.307 0.000 2.341 181 C HN 0.428 nan 8.230 nan 0.000 0.516 182 D N 1.873 122.393 120.400 0.201 0.000 2.350 182 D HA 0.235 4.878 4.640 0.005 0.000 0.249 182 D C -0.595 175.877 176.300 0.287 0.000 1.119 182 D CA -0.130 53.987 54.000 0.195 0.000 0.886 182 D CB 0.688 41.600 40.800 0.186 0.000 1.195 182 D HN 0.519 nan 8.370 nan 0.000 0.437 183 L N 2.071 123.385 121.223 0.151 0.000 2.783 183 L HA 0.244 4.587 4.340 0.005 0.000 0.265 183 L C -2.331 174.579 176.870 0.067 0.000 1.398 183 L CA -1.663 53.199 54.840 0.035 0.000 0.802 183 L CB 1.192 43.072 42.059 -0.299 0.000 1.126 183 L HN 0.186 nan 8.230 nan 0.000 0.529 184 P HA 0.143 nan 4.420 nan 0.000 0.271 184 P C 0.980 178.473 177.300 0.322 0.000 1.220 184 P CA 0.689 63.920 63.100 0.219 0.000 0.768 184 P CB 1.403 33.226 31.700 0.204 0.000 0.848 185 G N 1.771 110.670 108.800 0.165 0.000 2.168 185 G HA2 -0.275 3.688 3.960 0.005 0.000 0.263 185 G HA3 -0.275 3.688 3.960 0.005 0.000 0.263 185 G C -0.086 174.882 174.900 0.112 0.000 0.977 185 G CA -0.018 45.187 45.100 0.174 0.000 0.659 185 G HN 0.600 nan 8.290 nan 0.000 0.533 186 L N 1.667 122.757 121.223 -0.220 0.000 2.418 186 L HA 0.570 4.913 4.340 0.005 0.000 0.274 186 L C -0.203 176.497 176.870 -0.283 0.000 1.135 186 L CA -0.524 53.932 54.840 -0.640 0.000 0.870 186 L CB 0.980 42.352 42.059 -1.145 0.000 1.154 186 L HN 0.175 nan 8.230 nan 0.000 0.462 187 D N 4.633 124.930 120.400 -0.171 0.000 2.414 187 D HA 0.166 4.809 4.640 0.005 0.000 0.232 187 D C 1.094 177.334 176.300 -0.101 0.000 1.070 187 D CA -0.362 53.580 54.000 -0.097 0.000 0.839 187 D CB 1.104 41.885 40.800 -0.031 0.000 1.079 187 D HN 0.623 nan 8.370 nan 0.000 0.521 188 L N 3.212 124.373 121.223 -0.103 0.000 2.187 188 L HA -0.128 4.215 4.340 0.005 0.000 0.213 188 L C 2.237 179.068 176.870 -0.064 0.000 1.100 188 L CA 0.929 55.714 54.840 -0.092 0.000 0.765 188 L CB -0.215 41.796 42.059 -0.080 0.000 0.904 188 L HN 0.242 nan 8.230 nan 0.000 0.437 189 R N -0.158 120.313 120.500 -0.048 0.000 2.235 189 R HA -0.001 4.342 4.340 0.005 0.000 0.213 189 R C 1.877 178.160 176.300 -0.028 0.000 1.059 189 R CA 0.624 56.704 56.100 -0.033 0.000 0.997 189 R CB -0.018 30.268 30.300 -0.023 0.000 0.884 189 R HN 0.371 nan 8.270 nan 0.000 0.462 190 R N -0.289 120.193 120.500 -0.030 0.000 2.419 190 R HA 0.227 4.570 4.340 0.005 0.000 0.235 190 R C -0.415 175.872 176.300 -0.021 0.000 0.899 190 R CA 0.175 56.266 56.100 -0.017 0.000 1.048 190 R CB 1.451 31.752 30.300 0.001 0.000 1.182 190 R HN -0.078 nan 8.270 nan 0.000 0.544 191 V N 2.070 121.959 119.914 -0.042 0.000 2.577 191 V HA 0.184 4.307 4.120 0.005 0.000 0.303 191 V C -0.616 175.436 176.094 -0.070 0.000 1.042 191 V CA -1.273 60.996 62.300 -0.051 0.000 0.872 191 V CB 2.126 33.906 31.823 -0.072 0.000 0.998 191 V HN 0.081 nan 8.190 nan 0.000 0.423 192 N N 4.265 122.927 118.700 -0.063 0.000 2.442 192 N HA 0.308 5.051 4.740 0.005 0.000 0.265 192 N C -0.177 175.285 175.510 -0.080 0.000 1.138 192 N CA 0.017 53.028 53.050 -0.065 0.000 0.956 192 N CB 1.065 39.518 38.487 -0.056 0.000 1.067 192 N HN 0.702 nan 8.380 nan 0.000 0.474 193 L N 1.938 123.111 121.223 -0.083 0.000 3.202 193 L HA 0.250 4.593 4.340 0.005 0.000 0.278 193 L C 0.120 176.945 176.870 -0.074 0.000 1.268 193 L CA -0.504 54.279 54.840 -0.094 0.000 1.034 193 L CB 0.021 42.009 42.059 -0.117 0.000 1.407 193 L HN 0.427 nan 8.230 nan 0.000 0.581 194 D N 0.841 121.203 120.400 -0.062 0.000 2.458 194 D HA 0.277 4.920 4.640 0.005 0.000 0.243 194 D C 1.408 177.678 176.300 -0.051 0.000 1.146 194 D CA 1.701 55.670 54.000 -0.052 0.000 0.877 194 D CB 0.891 41.664 40.800 -0.046 0.000 1.176 194 D HN 0.338 nan 8.370 nan 0.000 0.461 195 G N 2.247 111.021 108.800 -0.044 0.000 2.184 195 G HA2 -0.253 3.710 3.960 0.005 0.000 0.264 195 G HA3 -0.253 3.710 3.960 0.005 0.000 0.264 195 G C 0.393 175.269 174.900 -0.040 0.000 0.975 195 G CA 0.281 45.357 45.100 -0.039 0.000 0.642 195 G HN 0.583 nan 8.290 nan 0.000 0.536 196 V N 0.984 120.868 119.914 -0.050 0.000 2.614 196 V HA 0.379 4.502 4.120 0.005 0.000 0.291 196 V C 0.654 176.722 176.094 -0.042 0.000 1.049 196 V CA 0.237 62.505 62.300 -0.054 0.000 1.038 196 V CB 1.476 33.251 31.823 -0.080 0.000 0.980 196 V HN 0.482 nan 8.190 nan 0.000 0.481 197 Q N 5.225 125.008 119.800 -0.029 0.000 2.290 197 Q HA 0.717 5.060 4.340 0.005 0.000 0.259 197 Q C -0.455 175.533 176.000 -0.019 0.000 0.941 197 Q CA -0.205 55.587 55.803 -0.018 0.000 0.912 197 Q CB 1.933 30.669 28.738 -0.002 0.000 1.244 197 Q HN 0.790 nan 8.270 nan 0.000 0.441 198 I N -1.538 119.018 120.570 -0.022 0.000 2.934 198 I HA 0.581 4.753 4.170 0.005 0.000 0.306 198 I C -0.811 175.298 176.117 -0.014 0.000 1.110 198 I CA -1.314 59.973 61.300 -0.022 0.000 1.019 198 I CB 2.159 40.135 38.000 -0.041 0.000 1.227 198 I HN 0.348 nan 8.210 nan 0.000 0.434 199 N N 2.568 121.263 118.700 -0.008 0.000 2.483 199 N HA 0.086 4.829 4.740 0.005 0.000 0.269 199 N C 0.794 176.297 175.510 -0.011 0.000 1.209 199 N CA -0.250 52.797 53.050 -0.006 0.000 0.969 199 N CB 1.193 39.680 38.487 0.000 0.000 1.173 199 N HN 0.827 nan 8.380 nan 0.000 0.475 200 E N 0.186 120.381 120.200 -0.008 0.000 2.204 200 E HA -0.226 4.127 4.350 0.005 0.000 0.195 200 E C 0.267 176.861 176.600 -0.009 0.000 0.990 200 E CA 1.263 57.657 56.400 -0.009 0.000 0.821 200 E CB -0.146 29.551 29.700 -0.006 0.000 0.750 200 E HN 0.571 nan 8.360 nan 0.000 0.477 201 D N 0.821 121.217 120.400 -0.007 0.000 2.371 201 D HA -0.155 4.488 4.640 0.005 0.000 0.221 201 D C 1.532 177.826 176.300 -0.011 0.000 0.986 201 D CA 0.612 54.608 54.000 -0.007 0.000 0.899 201 D CB -0.142 40.657 40.800 -0.002 0.000 0.902 201 D HN 0.356 nan 8.370 nan 0.000 0.530 202 Q N -0.433 119.358 119.800 -0.015 0.000 2.408 202 Q HA 0.082 4.425 4.340 0.005 0.000 0.205 202 Q C 1.896 177.873 176.000 -0.038 0.000 0.919 202 Q CA 0.102 55.890 55.803 -0.025 0.000 0.932 202 Q CB 0.241 28.962 28.738 -0.028 0.000 1.058 202 Q HN 0.417 nan 8.270 nan 0.000 0.517 203 Q N 0.592 120.373 119.800 -0.032 0.000 2.084 203 Q HA -0.245 4.098 4.340 0.005 0.000 0.202 203 Q C 1.989 177.967 176.000 -0.036 0.000 0.978 203 Q CA 1.429 57.211 55.803 -0.036 0.000 0.844 203 Q CB -0.058 28.665 28.738 -0.025 0.000 0.898 203 Q HN 0.372 nan 8.270 nan 0.000 0.426 204 Q N 0.515 120.297 119.800 -0.029 0.000 2.050 204 Q HA -0.191 4.152 4.340 0.005 0.000 0.202 204 Q C 2.072 178.050 176.000 -0.037 0.000 0.980 204 Q CA 1.449 57.234 55.803 -0.030 0.000 0.840 204 Q CB -0.195 28.526 28.738 -0.029 0.000 0.898 204 Q HN 0.366 nan 8.270 nan 0.000 0.424 205 A N 0.907 123.705 122.820 -0.037 0.000 1.892 205 A HA -0.208 4.114 4.320 0.005 0.000 0.218 205 A C 2.090 179.641 177.584 -0.054 0.000 1.188 205 A CA 1.633 53.646 52.037 -0.040 0.000 0.631 205 A CB -0.946 18.034 19.000 -0.034 0.000 0.822 205 A HN 0.484 nan 8.150 nan 0.000 0.447 206 L N -0.961 120.219 121.223 -0.071 0.000 2.042 206 L HA -0.215 4.128 4.340 0.005 0.000 0.210 206 L C 2.590 179.420 176.870 -0.067 0.000 1.076 206 L CA 1.322 56.108 54.840 -0.091 0.000 0.749 206 L CB -0.504 41.491 42.059 -0.107 0.000 0.893 206 L HN 0.379 nan 8.230 nan 0.000 0.432 207 L N -1.000 120.193 121.223 -0.050 0.000 2.131 207 L HA -0.123 4.220 4.340 0.005 0.000 0.206 207 L C 2.487 179.340 176.870 -0.029 0.000 1.087 207 L CA 0.882 55.700 54.840 -0.035 0.000 0.767 207 L CB -0.376 41.668 42.059 -0.024 0.000 0.917 207 L HN 0.221 nan 8.230 nan 0.000 0.441 208 E N -0.199 119.982 120.200 -0.032 0.000 2.160 208 E HA -0.310 4.042 4.350 0.005 0.000 0.195 208 E C 2.078 178.663 176.600 -0.025 0.000 0.991 208 E CA 1.080 57.462 56.400 -0.029 0.000 0.810 208 E CB -0.014 29.664 29.700 -0.036 0.000 0.742 208 E HN 0.313 nan 8.360 nan 0.000 0.466 209 Q N 0.975 120.757 119.800 -0.031 0.000 2.197 209 Q HA -0.159 4.184 4.340 0.005 0.000 0.207 209 Q C 1.823 177.810 176.000 -0.021 0.000 0.984 209 Q CA 1.376 57.163 55.803 -0.027 0.000 0.869 209 Q CB -0.146 28.566 28.738 -0.043 0.000 0.906 209 Q HN 0.542 nan 8.270 nan 0.000 0.426 210 I N -4.969 115.586 120.570 -0.024 0.000 3.891 210 I HA 0.495 4.668 4.170 0.005 0.000 0.331 210 I C 0.877 176.987 176.117 -0.010 0.000 1.406 210 I CA 0.485 61.774 61.300 -0.018 0.000 1.139 210 I CB 0.051 38.037 38.000 -0.023 0.000 1.056 210 I HN 0.204 nan 8.210 nan 0.000 0.399 211 G N 1.538 110.333 108.800 -0.009 0.000 2.175 211 G HA2 -0.223 3.740 3.960 0.005 0.000 0.244 211 G HA3 -0.223 3.740 3.960 0.005 0.000 0.244 211 G C 0.061 174.963 174.900 0.004 0.000 0.982 211 G CA -0.031 45.068 45.100 -0.002 0.000 0.641 211 G HN 0.389 nan 8.290 nan 0.000 0.527 212 L N 0.637 121.861 121.223 0.002 0.000 2.439 212 L HA 0.510 4.853 4.340 0.005 0.000 0.269 212 L C 0.824 177.702 176.870 0.013 0.000 1.179 212 L CA -0.238 54.612 54.840 0.016 0.000 0.828 212 L CB 0.791 42.858 42.059 0.014 0.000 1.106 212 L HN 0.123 nan 8.230 nan 0.000 0.467 213 I N 2.914 123.513 120.570 0.048 0.000 2.355 213 I HA 0.265 4.438 4.170 0.005 0.000 0.288 213 I C -0.596 175.553 176.117 0.052 0.000 0.999 213 I CA -0.543 60.764 61.300 0.012 0.000 1.163 213 I CB 1.625 39.666 38.000 0.067 0.000 1.316 213 I HN 0.166 nan 8.210 nan 0.000 0.454 214 V N 6.939 126.806 119.914 -0.079 0.000 2.394 214 V HA 0.434 4.557 4.120 0.005 0.000 0.282 214 V C -0.341 175.673 176.094 -0.134 0.000 1.031 214 V CA -0.434 61.867 62.300 0.003 0.000 0.881 214 V CB 1.242 33.058 31.823 -0.010 0.000 0.982 214 V HN 0.357 nan 8.190 nan 0.000 0.451 215 F N 3.277 123.223 119.950 -0.006 0.000 2.507 215 F HA 0.717 5.244 4.527 0.000 0.000 0.327 215 F C -1.030 174.767 175.800 -0.005 0.000 1.068 215 F CA -2.069 55.928 58.000 -0.005 0.000 0.965 215 F CB 0.273 39.271 39.000 -0.005 0.000 1.192 215 F HN 0.381 nan 8.300 nan 0.000 0.476 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.160 63.100 0.100 0.000 0.800 216 P CB 0.000 31.746 31.700 0.077 0.000 0.726