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_B 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 0.000 176.201 176.300 -0.165 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 2 I N 3.949 124.372 120.570 -0.245 0.000 2.321 2 I HA 0.521 4.690 4.170 -0.002 0.000 0.291 2 I C -0.504 175.632 176.117 0.032 0.000 0.998 2 I CA -0.397 60.848 61.300 -0.091 0.000 1.227 2 I CB 1.315 39.268 38.000 -0.079 0.000 1.368 2 I HN 0.771 nan 8.210 nan 0.000 0.466 3 K N 5.710 126.136 120.400 0.045 0.000 2.426 3 K HA 0.325 4.644 4.320 -0.002 0.000 0.254 3 K C -0.780 175.840 176.600 0.032 0.000 0.936 3 K CA -0.319 55.995 56.287 0.045 0.000 0.801 3 K CB 1.108 33.616 32.500 0.013 0.000 1.139 3 K HN 0.484 nan 8.250 nan 0.000 0.424 4 D N 2.277 122.697 120.400 0.034 0.000 2.723 4 D HA -0.175 4.464 4.640 -0.002 0.000 0.236 4 D C -0.731 175.537 176.300 -0.052 0.000 1.138 4 D CA 1.179 55.175 54.000 -0.006 0.000 0.676 4 D CB -0.408 40.386 40.800 -0.010 0.000 1.069 4 D HN 0.566 nan 8.370 nan 0.000 0.430 8 E N 1.758 122.021 120.200 0.105 0.000 2.145 8 E HA 0.498 4.847 4.350 -0.002 0.000 0.270 8 E C 0.799 177.403 176.600 0.007 0.000 0.906 8 E CA 0.291 56.718 56.400 0.043 0.000 0.761 8 E CB 1.745 31.446 29.700 0.001 0.000 1.116 8 E HN 0.940 nan 8.360 nan 0.000 0.408 9 G N 3.426 112.224 108.800 -0.003 0.000 2.233 9 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.270 9 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.270 9 G C 0.323 175.155 174.900 -0.113 0.000 1.011 9 G CA 0.599 45.674 45.100 -0.042 0.000 0.762 9 G HN 0.372 nan 8.290 nan 0.000 0.511 10 V N 1.053 120.843 119.914 -0.207 0.000 2.488 10 V HA 0.369 4.488 4.120 -0.002 0.000 0.277 10 V C 1.040 176.806 176.094 -0.547 0.000 1.046 10 V CA -0.641 61.402 62.300 -0.429 0.000 0.986 10 V CB 1.507 32.877 31.823 -0.755 0.000 0.989 10 V HN 0.352 nan 8.190 nan 0.000 0.475 11 R N 4.727 125.007 120.500 -0.366 0.000 2.235 11 R HA 0.292 4.630 4.340 -0.002 0.000 0.338 11 R C -0.870 175.270 176.300 -0.266 0.000 1.087 11 R CA -0.505 55.446 56.100 -0.249 0.000 0.948 11 R CB -0.118 30.122 30.300 -0.099 0.000 1.099 11 R HN 0.451 nan 8.270 nan 0.000 0.483 12 F N 2.105 121.942 119.950 -0.188 0.000 2.518 12 F HA 0.122 4.648 4.527 -0.002 0.000 0.359 12 F C 1.280 177.056 175.800 -0.040 0.000 1.118 12 F CA 0.544 58.449 58.000 -0.158 0.000 1.287 12 F CB 0.661 39.472 39.000 -0.315 0.000 1.132 12 F HN 0.347 nan 8.300 nan 0.000 0.587 13 E N 0.611 120.939 120.200 0.213 0.000 2.264 13 E HA 0.173 4.522 4.350 -0.002 0.000 0.260 13 E C 0.358 177.060 176.600 0.170 0.000 0.961 13 E CA -0.773 55.722 56.400 0.158 0.000 0.834 13 E CB 1.332 31.099 29.700 0.112 0.000 1.230 13 E HN 0.481 nan 8.360 nan 0.000 0.412 14 Q N 0.957 120.838 119.800 0.135 0.000 2.084 14 Q HA -0.235 4.103 4.340 -0.002 0.000 0.202 14 Q C 1.938 178.004 176.000 0.111 0.000 0.978 14 Q CA 1.856 57.733 55.803 0.122 0.000 0.844 14 Q CB -0.000 28.799 28.738 0.101 0.000 0.898 14 Q HN 0.583 nan 8.270 nan 0.000 0.426 15 Q N -0.362 119.499 119.800 0.101 0.000 2.181 15 Q HA -0.207 4.132 4.340 -0.002 0.000 0.205 15 Q C 1.027 177.093 176.000 0.109 0.000 0.980 15 Q CA 1.714 57.570 55.803 0.089 0.000 0.862 15 Q CB -0.020 28.765 28.738 0.078 0.000 0.905 15 Q HN 0.470 nan 8.270 nan 0.000 0.429 16 D N 0.349 120.841 120.400 0.153 0.000 2.123 16 D HA -0.152 4.486 4.640 -0.002 0.000 0.196 16 D C 1.309 177.724 176.300 0.191 0.000 0.992 16 D CA 1.293 55.417 54.000 0.208 0.000 0.833 16 D CB 0.026 41.022 40.800 0.327 0.000 0.954 16 D HN 0.408 nan 8.370 nan 0.000 0.455 17 L N -0.814 120.509 121.223 0.166 0.000 3.267 17 L HA 0.429 4.768 4.340 -0.002 0.000 0.289 17 L C -0.028 176.902 176.870 0.099 0.000 1.260 17 L CA -0.373 54.576 54.840 0.180 0.000 1.034 17 L CB -0.444 41.785 42.059 0.284 0.000 1.413 17 L HN -0.293 nan 8.230 nan 0.000 0.594 18 E N 2.280 122.519 120.200 0.066 0.000 2.406 18 E HA 0.342 4.691 4.350 -0.002 0.000 0.258 18 E C 1.419 178.019 176.600 0.001 0.000 1.043 18 E CA 1.265 57.690 56.400 0.041 0.000 0.929 18 E CB 0.211 29.935 29.700 0.039 0.000 0.969 18 E HN 0.570 nan 8.360 nan 0.000 0.462 19 G N 3.625 112.422 108.800 -0.004 0.000 2.321 19 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.287 19 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.287 19 G C 0.122 174.970 174.900 -0.087 0.000 1.018 19 G CA 0.776 45.854 45.100 -0.036 0.000 0.855 19 G HN 0.576 nan 8.290 nan 0.000 0.507 20 E N -0.694 119.436 120.200 -0.118 0.000 2.222 20 E HA 0.682 5.031 4.350 -0.002 0.000 0.267 20 E C 0.065 176.444 176.600 -0.369 0.000 0.963 20 E CA -0.797 55.452 56.400 -0.251 0.000 0.837 20 E CB 0.827 30.352 29.700 -0.293 0.000 1.183 20 E HN 0.355 nan 8.360 nan 0.000 0.403 21 Q N 2.389 121.897 119.800 -0.486 0.000 2.340 21 Q HA 0.453 4.791 4.340 -0.002 0.000 0.268 21 Q C -1.608 174.051 176.000 -0.569 0.000 1.031 21 Q CA -0.600 54.951 55.803 -0.419 0.000 0.804 21 Q CB 0.783 29.377 28.738 -0.239 0.000 1.286 21 Q HN 0.470 nan 8.270 nan 0.000 0.448 22 F N 1.878 121.682 119.950 -0.244 0.000 2.482 22 F HA 0.424 4.949 4.527 -0.003 0.000 0.331 22 F C -0.097 175.732 175.800 0.048 0.000 1.115 22 F CA -0.565 57.416 58.000 -0.032 0.000 0.955 22 F CB 2.118 41.178 39.000 0.101 0.000 1.136 22 F HN 0.464 nan 8.300 nan 0.000 0.452 23 Q N 1.392 121.328 119.800 0.227 0.000 2.285 23 Q HA 0.488 4.826 4.340 -0.002 0.000 0.269 23 Q C 0.360 176.453 176.000 0.155 0.000 1.030 23 Q CA -0.230 55.673 55.803 0.167 0.000 0.788 23 Q CB 1.986 30.773 28.738 0.082 0.000 1.266 23 Q HN 0.995 nan 8.270 nan 0.000 0.438 24 G N 2.068 110.957 108.800 0.148 0.000 2.225 24 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.267 24 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.267 24 G C -0.032 174.906 174.900 0.063 0.000 1.024 24 G CA 0.286 45.443 45.100 0.096 0.000 0.784 24 G HN 0.645 nan 8.290 nan 0.000 0.507 25 C N -0.391 118.960 119.300 0.086 0.000 2.398 25 C HA 0.773 5.232 4.460 -0.002 0.000 0.364 25 C C 0.953 175.779 174.990 -0.274 0.000 1.219 25 C CA -0.763 58.213 59.018 -0.070 0.000 2.312 25 C CB 1.290 29.034 27.740 0.007 0.000 2.428 25 C HN 0.634 nan 8.230 nan 0.000 0.564 26 R N 1.145 121.414 120.500 -0.385 0.000 2.445 26 R HA 0.622 4.961 4.340 -0.002 0.000 0.308 26 R C -1.938 174.076 176.300 -0.477 0.000 0.961 26 R CA -0.306 55.598 56.100 -0.327 0.000 0.862 26 R CB 0.668 30.882 30.300 -0.143 0.000 1.144 26 R HN 0.663 nan 8.270 nan 0.000 0.447 27 F N 5.586 125.550 119.950 0.024 0.000 2.499 27 F HA 0.467 4.993 4.527 -0.003 0.000 0.333 27 F C -0.143 175.717 175.800 0.100 0.000 1.138 27 F CA -0.669 57.399 58.000 0.114 0.000 0.945 27 F CB 1.578 40.622 39.000 0.073 0.000 1.181 27 F HN 0.227 nan 8.300 nan 0.000 0.435 28 I N 2.950 123.661 120.570 0.234 0.000 2.354 28 I HA 0.401 4.570 4.170 -0.002 0.000 0.286 28 I C 0.761 176.949 176.117 0.118 0.000 1.007 28 I CA -0.718 60.658 61.300 0.127 0.000 1.167 28 I CB 1.338 39.368 38.000 0.050 0.000 1.320 28 I HN 0.887 nan 8.210 nan 0.000 0.458 29 G N 4.560 113.432 108.800 0.120 0.000 2.356 29 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.296 29 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.296 29 G C 0.080 175.024 174.900 0.074 0.000 1.022 29 G CA -0.277 44.876 45.100 0.087 0.000 0.961 29 G HN 0.617 nan 8.290 nan 0.000 0.510 30 C N 0.016 119.396 119.300 0.133 0.000 2.398 30 C HA 0.641 5.100 4.460 -0.002 0.000 0.364 30 C C 0.657 175.654 174.990 0.012 0.000 1.219 30 C CA -0.923 58.099 59.018 0.008 0.000 2.312 30 C CB 1.405 29.185 27.740 0.066 0.000 2.428 30 C HN 0.657 nan 8.230 nan 0.000 0.564 31 N N 0.636 119.271 118.700 -0.108 0.000 2.446 31 N HA 0.413 5.152 4.740 -0.002 0.000 0.265 31 N C -0.552 174.949 175.510 -0.014 0.000 0.975 31 N CA -0.500 52.550 53.050 0.001 0.000 0.928 31 N CB 0.450 38.942 38.487 0.008 0.000 1.160 31 N HN 0.526 nan 8.380 nan 0.000 0.495 32 F N 0.180 120.184 119.950 0.090 0.000 2.678 32 F HA 0.292 4.818 4.527 -0.002 0.000 0.305 32 F C 1.138 176.929 175.800 -0.015 0.000 1.090 32 F CA -0.353 57.682 58.000 0.059 0.000 1.272 32 F CB 0.120 39.075 39.000 -0.075 0.000 1.060 32 F HN 0.213 nan 8.300 nan 0.000 0.576 33 S N 0.155 115.920 115.700 0.110 0.000 2.558 33 S HA -0.106 4.363 4.470 -0.002 0.000 0.293 33 S C -0.174 174.430 174.600 0.006 0.000 1.292 33 S CA 0.012 58.125 58.200 -0.145 0.000 1.063 33 S CB -0.403 62.722 63.200 -0.126 0.000 0.831 33 S HN 0.587 nan 8.310 nan 0.000 0.499 34 W N -0.644 120.691 121.300 0.059 0.000 3.456 34 W HA -0.200 4.459 4.660 -0.002 0.000 0.314 34 W C -0.286 176.270 176.519 0.062 0.000 1.192 34 W CA -0.319 57.055 57.345 0.048 0.000 0.654 34 W CB -2.276 27.207 29.460 0.037 0.000 2.251 34 W HN 0.429 nan 8.180 nan 0.000 1.360 35 L N 0.583 121.912 121.223 0.176 0.000 2.352 35 L HA 0.405 4.743 4.340 -0.002 0.000 0.269 35 L C 0.682 177.621 176.870 0.115 0.000 1.034 35 L CA -0.826 54.111 54.840 0.162 0.000 0.806 35 L CB 0.779 42.946 42.059 0.180 0.000 1.244 35 L HN -0.257 nan 8.230 nan 0.000 0.447 36 D N 1.784 122.250 120.400 0.110 0.000 2.422 36 D HA 0.179 4.818 4.640 -0.002 0.000 0.227 36 D C 0.150 176.501 176.300 0.085 0.000 1.190 36 D CA -0.155 53.895 54.000 0.084 0.000 0.905 36 D CB 0.864 41.709 40.800 0.075 0.000 1.034 36 D HN 0.190 nan 8.370 nan 0.000 0.507 37 L N 2.894 124.164 121.223 0.079 0.000 2.629 37 L HA 0.339 4.678 4.340 -0.002 0.000 0.230 37 L C 1.056 177.968 176.870 0.069 0.000 1.151 37 L CA -0.175 54.723 54.840 0.096 0.000 0.924 37 L CB -0.823 41.306 42.059 0.117 0.000 1.137 37 L HN 0.414 nan 8.230 nan 0.000 0.457 38 A N 0.372 123.223 122.820 0.051 0.000 2.567 38 A HA 0.278 4.596 4.320 -0.002 0.000 0.240 38 A C 0.659 178.256 177.584 0.021 0.000 1.053 38 A CA 0.111 52.170 52.037 0.037 0.000 0.755 38 A CB -0.314 18.704 19.000 0.031 0.000 0.978 38 A HN 0.551 nan 8.150 nan 0.000 0.507 42 F N 4.037 123.914 119.950 -0.122 0.000 2.477 42 F HA 0.596 5.121 4.527 -0.003 0.000 0.335 42 F C -0.314 175.564 175.800 0.129 0.000 1.130 42 F CA -0.995 57.053 58.000 0.079 0.000 0.948 42 F CB 2.284 41.339 39.000 0.091 0.000 1.154 42 F HN 0.019 nan 8.300 nan 0.000 0.439 43 V N 2.565 122.667 119.914 0.313 0.000 2.656 43 V HA 0.298 4.416 4.120 -0.002 0.000 0.307 43 V C -0.523 175.715 176.094 0.239 0.000 1.051 43 V CA -1.157 61.281 62.300 0.230 0.000 0.893 43 V CB 1.797 33.700 31.823 0.134 0.000 0.999 43 V HN 0.805 nan 8.190 nan 0.000 0.426 44 D N 1.705 122.233 120.400 0.213 0.000 2.701 44 D HA -0.182 4.457 4.640 -0.002 0.000 0.235 44 D C -0.005 176.415 176.300 0.200 0.000 1.155 44 D CA 0.712 54.819 54.000 0.178 0.000 0.649 44 D CB -0.776 40.097 40.800 0.122 0.000 1.050 44 D HN 0.548 nan 8.370 nan 0.000 0.425 45 C N 0.190 119.662 119.300 0.286 0.000 2.397 45 C HA 0.633 5.092 4.460 -0.002 0.000 0.343 45 C C 0.886 176.016 174.990 0.233 0.000 1.188 45 C CA -0.603 58.568 59.018 0.254 0.000 1.992 45 C CB 1.976 29.951 27.740 0.393 0.000 2.358 45 C HN 0.396 nan 8.230 nan 0.000 0.518 46 S N 0.278 116.039 115.700 0.101 0.000 2.449 46 S HA 0.619 5.087 4.470 -0.002 0.000 0.310 46 S C -0.366 174.299 174.600 0.107 0.000 1.096 46 S CA -0.462 57.836 58.200 0.163 0.000 1.095 46 S CB 0.150 63.420 63.200 0.116 0.000 1.007 46 S HN 0.568 nan 8.310 nan 0.000 0.474 47 F N 3.774 123.896 119.950 0.287 0.000 2.639 47 F HA 0.365 4.891 4.527 -0.002 0.000 0.302 47 F C -0.174 175.786 175.800 0.266 0.000 1.097 47 F CA -0.526 57.641 58.000 0.278 0.000 1.294 47 F CB 0.440 39.482 39.000 0.071 0.000 1.027 47 F HN 0.617 nan 8.300 nan 0.000 0.550 48 Y N 0.718 121.153 120.300 0.225 0.000 2.396 48 Y HA 0.393 4.942 4.550 -0.002 0.000 0.332 48 Y C -1.375 174.585 175.900 0.100 0.000 1.034 48 Y CA -1.910 56.274 58.100 0.140 0.000 1.057 48 Y CB 1.163 39.687 38.460 0.107 0.000 1.220 48 Y HN -0.063 nan 8.280 nan 0.000 0.440 49 D N 4.271 124.378 120.400 -0.490 0.000 2.313 49 D HA 0.320 4.958 4.640 -0.002 0.000 0.239 49 D C 0.617 176.503 176.300 -0.691 0.000 1.142 49 D CA -0.216 53.543 54.000 -0.403 0.000 0.847 49 D CB 1.038 41.706 40.800 -0.220 0.000 1.082 49 D HN 0.692 nan 8.370 nan 0.000 0.480 50 R N 2.430 122.714 120.500 -0.361 0.000 2.189 50 R HA -0.055 4.284 4.340 -0.002 0.000 0.218 50 R C 1.607 177.838 176.300 -0.117 0.000 1.074 50 R CA 0.712 56.703 56.100 -0.182 0.000 0.991 50 R CB 0.192 30.518 30.300 0.045 0.000 0.883 50 R HN 0.596 nan 8.270 nan 0.000 0.457 51 E N 0.528 120.657 120.200 -0.118 0.000 2.042 51 E HA -0.108 4.241 4.350 -0.002 0.000 0.189 51 E C 1.603 178.154 176.600 -0.080 0.000 0.974 51 E CA 1.385 57.743 56.400 -0.069 0.000 0.806 51 E CB 0.167 29.836 29.700 -0.051 0.000 0.769 51 E HN 0.286 nan 8.360 nan 0.000 0.451 52 S N -0.182 115.449 115.700 -0.115 0.000 2.470 52 S HA -0.012 4.457 4.470 -0.002 0.000 0.225 52 S C 0.522 175.062 174.600 -0.100 0.000 1.006 52 S CA 0.716 58.862 58.200 -0.090 0.000 0.934 52 S CB -0.047 63.105 63.200 -0.080 0.000 0.778 52 S HN 0.405 nan 8.310 nan 0.000 0.517 53 E N 0.200 120.276 120.200 -0.206 0.000 3.070 53 E HA -0.200 4.148 4.350 -0.002 0.000 0.285 53 E C -0.729 175.818 176.600 -0.089 0.000 0.972 53 E CA 0.472 56.767 56.400 -0.175 0.000 0.915 53 E CB -1.987 27.746 29.700 0.054 0.000 1.466 53 E HN 0.738 nan 8.360 nan 0.000 0.432 54 Q N 1.134 120.840 119.800 -0.156 0.000 2.313 54 Q HA 0.249 4.587 4.340 -0.002 0.000 0.266 54 Q C 0.371 176.394 176.000 0.038 0.000 0.989 54 Q CA 0.429 56.209 55.803 -0.038 0.000 0.890 54 Q CB 1.019 29.736 28.738 -0.035 0.000 1.200 54 Q HN 0.270 nan 8.270 nan 0.000 0.396 55 S N 0.921 116.710 115.700 0.150 0.000 2.739 55 S HA 0.616 5.084 4.470 -0.002 0.000 0.306 55 S C -0.333 174.370 174.600 0.172 0.000 1.115 55 S CA -0.961 57.374 58.200 0.225 0.000 0.985 55 S CB 1.235 64.549 63.200 0.189 0.000 1.133 55 S HN 0.643 nan 8.310 nan 0.000 0.541 56 C N 0.789 120.204 119.300 0.190 0.000 2.397 56 C HA 0.645 5.103 4.460 -0.002 0.000 0.343 56 C C -0.189 174.858 174.990 0.095 0.000 1.188 56 C CA -0.829 58.317 59.018 0.214 0.000 1.992 56 C CB 0.234 28.220 27.740 0.410 0.000 2.358 56 C HN 0.748 nan 8.230 nan 0.000 0.518 57 L N 2.701 123.995 121.223 0.118 0.000 2.296 57 L HA 0.459 4.797 4.340 -0.002 0.000 0.286 57 L C -0.559 176.331 176.870 0.033 0.000 1.023 57 L CA -0.230 54.625 54.840 0.024 0.000 0.812 57 L CB 0.954 43.029 42.059 0.027 0.000 1.223 57 L HN 0.560 nan 8.230 nan 0.000 0.421 58 L N 2.988 124.124 121.223 -0.144 0.000 3.255 58 L HA 0.283 4.622 4.340 -0.002 0.000 0.293 58 L C 0.150 176.805 176.870 -0.360 0.000 1.302 58 L CA -0.014 54.693 54.840 -0.222 0.000 0.977 58 L CB 0.543 42.382 42.059 -0.366 0.000 1.390 58 L HN 0.563 nan 8.230 nan 0.000 0.588 59 Q N 0.651 120.201 119.800 -0.417 0.000 2.300 59 Q HA 0.367 4.706 4.340 -0.002 0.000 0.280 59 Q C 1.356 176.636 176.000 -1.201 0.000 1.033 59 Q CA 0.833 56.262 55.803 -0.623 0.000 0.903 59 Q CB 0.517 28.980 28.738 -0.459 0.000 1.195 59 Q HN 0.494 nan 8.270 nan 0.000 0.386 60 G N 1.795 109.967 108.800 -1.048 0.000 2.187 60 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.261 60 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.261 60 G C 0.147 174.727 174.900 -0.534 0.000 1.000 60 G CA -0.080 44.367 45.100 -1.089 0.000 0.718 60 G HN 0.690 nan 8.290 nan 0.000 0.519 61 C N 0.609 119.667 119.300 -0.404 0.000 2.662 61 C HA 0.366 4.825 4.460 -0.002 0.000 0.420 61 C C 0.944 175.878 174.990 -0.094 0.000 1.314 61 C CA -0.512 58.400 59.018 -0.177 0.000 1.963 61 C CB 0.845 28.488 27.740 -0.161 0.000 2.686 61 C HN 0.539 nan 8.230 nan 0.000 0.609 62 D N 2.271 122.661 120.400 -0.017 0.000 2.344 62 D HA 0.157 4.796 4.640 -0.002 0.000 0.253 62 D C 0.294 176.599 176.300 0.008 0.000 1.255 62 D CA 0.248 54.249 54.000 0.001 0.000 0.894 62 D CB 0.404 41.223 40.800 0.033 0.000 1.067 62 D HN 0.500 nan 8.370 nan 0.000 0.492 63 L N 3.713 124.935 121.223 -0.001 0.000 2.818 63 L HA 0.244 4.583 4.340 -0.002 0.000 0.243 63 L C 0.987 177.892 176.870 0.058 0.000 1.185 63 L CA -0.352 54.519 54.840 0.052 0.000 0.988 63 L CB 0.115 42.217 42.059 0.072 0.000 1.292 63 L HN 0.064 nan 8.230 nan 0.000 0.519 64 R N 1.607 122.124 120.500 0.029 0.000 2.458 64 R HA -0.012 4.327 4.340 -0.002 0.000 0.303 64 R C 0.321 176.650 176.300 0.049 0.000 1.013 64 R CA 0.204 56.323 56.100 0.032 0.000 1.026 64 R CB 0.011 30.323 30.300 0.019 0.000 0.948 64 R HN 0.245 nan 8.270 nan 0.000 0.417 65 E N -0.795 119.444 120.200 0.067 0.000 2.883 65 E HA -0.276 4.073 4.350 -0.002 0.000 0.271 65 E C -0.389 176.248 176.600 0.061 0.000 1.049 65 E CA 0.643 57.084 56.400 0.068 0.000 0.817 65 E CB -0.910 28.816 29.700 0.043 0.000 1.407 65 E HN 0.760 nan 8.360 nan 0.000 0.434 66 A N 0.614 123.484 122.820 0.084 0.000 2.366 66 A HA 0.506 4.824 4.320 -0.002 0.000 0.249 66 A C 0.309 177.944 177.584 0.086 0.000 1.084 66 A CA 0.089 52.163 52.037 0.062 0.000 0.794 66 A CB 1.002 20.066 19.000 0.107 0.000 1.034 66 A HN 0.079 nan 8.150 nan 0.000 0.491 67 S N -0.254 115.430 115.700 -0.027 0.000 2.557 67 S HA 0.667 5.135 4.470 -0.002 0.000 0.291 67 S C -1.335 173.224 174.600 -0.068 0.000 1.116 67 S CA -0.161 58.067 58.200 0.047 0.000 0.992 67 S CB 0.618 63.839 63.200 0.035 0.000 1.028 67 S HN 0.450 nan 8.310 nan 0.000 0.484 68 F N 2.845 122.899 119.950 0.172 0.000 2.460 68 F HA 0.562 5.088 4.527 -0.003 0.000 0.341 68 F C -0.486 175.399 175.800 0.142 0.000 1.130 68 F CA -0.874 57.238 58.000 0.186 0.000 0.962 68 F CB 1.354 40.393 39.000 0.065 0.000 1.171 68 F HN 0.307 nan 8.300 nan 0.000 0.436 69 L N 4.888 126.283 121.223 0.288 0.000 2.325 69 L HA 0.587 4.926 4.340 -0.002 0.000 0.281 69 L C 0.366 177.349 176.870 0.188 0.000 1.004 69 L CA -0.677 54.277 54.840 0.190 0.000 0.823 69 L CB 1.118 43.256 42.059 0.131 0.000 1.236 69 L HN 0.662 nan 8.230 nan 0.000 0.415 70 R N 2.653 123.237 120.500 0.141 0.000 3.333 70 R HA -0.187 4.152 4.340 -0.002 0.000 0.256 70 R C -0.622 175.781 176.300 0.171 0.000 1.010 70 R CA 0.781 56.953 56.100 0.120 0.000 0.680 70 R CB -2.301 28.057 30.300 0.097 0.000 1.102 70 R HN 0.590 nan 8.270 nan 0.000 0.440 71 C N -0.094 119.334 119.300 0.213 0.000 2.365 71 C HA 0.287 4.746 4.460 -0.002 0.000 0.349 71 C C 0.690 175.812 174.990 0.220 0.000 1.191 71 C CA -0.813 58.383 59.018 0.298 0.000 2.114 71 C CB 1.508 29.530 27.740 0.470 0.000 2.367 71 C HN 0.340 nan 8.230 nan 0.000 0.530 72 D N 1.646 122.210 120.400 0.274 0.000 2.428 72 D HA 0.300 4.939 4.640 -0.002 0.000 0.221 72 D C -0.077 176.370 176.300 0.244 0.000 1.123 72 D CA 0.008 54.135 54.000 0.212 0.000 0.869 72 D CB 0.359 41.294 40.800 0.225 0.000 1.032 72 D HN 0.481 nan 8.370 nan 0.000 0.506 73 L N 3.193 124.448 121.223 0.054 0.000 2.984 73 L HA 0.175 4.513 4.340 -0.002 0.000 0.246 73 L C 0.537 177.333 176.870 -0.123 0.000 1.268 73 L CA -0.212 54.565 54.840 -0.106 0.000 1.054 73 L CB 0.271 42.136 42.059 -0.324 0.000 1.393 73 L HN 0.233 nan 8.230 nan 0.000 0.532 74 T N 2.364 116.850 114.554 -0.114 0.000 2.871 74 T HA -0.006 4.343 4.350 -0.002 0.000 0.296 74 T C 1.123 175.639 174.700 -0.307 0.000 0.998 74 T CA 0.249 62.144 62.100 -0.342 0.000 1.162 74 T CB 0.404 68.785 68.868 -0.812 0.000 0.947 74 T HN 0.301 nan 8.240 nan 0.000 0.536 75 M N -0.651 118.800 119.600 -0.248 0.000 2.818 75 M HA -0.193 4.285 4.480 -0.002 0.000 0.194 75 M C 0.555 176.780 176.300 -0.125 0.000 0.586 75 M CA 0.408 55.616 55.300 -0.153 0.000 0.664 75 M CB -2.754 29.799 32.600 -0.078 0.000 2.418 75 M HN 0.779 nan 8.290 nan 0.000 0.517 76 A N 0.942 123.642 122.820 -0.199 0.000 2.425 76 A HA 0.390 4.709 4.320 -0.002 0.000 0.249 76 A C 0.467 177.846 177.584 -0.342 0.000 1.084 76 A CA 0.114 51.995 52.037 -0.261 0.000 0.781 76 A CB 0.298 19.049 19.000 -0.414 0.000 1.019 76 A HN 0.323 nan 8.150 nan 0.000 0.490 77 D N 1.791 122.017 120.400 -0.291 0.000 2.443 77 D HA 0.330 4.969 4.640 -0.002 0.000 0.221 77 D C -0.226 175.839 176.300 -0.392 0.000 1.097 77 D CA -0.300 53.515 54.000 -0.308 0.000 0.865 77 D CB 0.534 41.222 40.800 -0.186 0.000 1.034 77 D HN 0.305 nan 8.370 nan 0.000 0.511 78 C N 2.978 121.945 119.300 -0.555 0.000 2.668 78 C HA 0.205 4.663 4.460 -0.002 0.000 0.301 78 C C 0.891 175.648 174.990 -0.390 0.000 1.351 78 C CA -0.475 58.202 59.018 -0.568 0.000 1.757 78 C CB -1.860 25.319 27.740 -0.934 0.000 2.179 78 C HN 0.618 nan 8.230 nan 0.000 0.586 79 S N 0.661 116.175 115.700 -0.310 0.000 2.572 79 S HA 0.385 4.853 4.470 -0.002 0.000 0.279 79 S C 0.641 175.132 174.600 -0.181 0.000 1.341 79 S CA -0.002 58.088 58.200 -0.183 0.000 1.043 79 S CB 0.279 63.400 63.200 -0.131 0.000 0.887 79 S HN 0.655 nan 8.310 nan 0.000 0.516 80 R N -0.923 119.519 120.500 -0.096 0.000 3.994 80 R HA -0.162 4.177 4.340 -0.002 0.000 0.403 80 R C 0.222 176.439 176.300 -0.138 0.000 1.126 80 R CA 1.083 57.135 56.100 -0.080 0.000 1.143 80 R CB -2.854 27.417 30.300 -0.049 0.000 1.695 80 R HN 0.989 nan 8.270 nan 0.000 0.555 81 S N 0.237 115.838 115.700 -0.165 0.000 2.592 81 S HA 0.330 4.799 4.470 -0.002 0.000 0.271 81 S C 0.169 174.677 174.600 -0.154 0.000 1.326 81 S CA -0.826 57.268 58.200 -0.177 0.000 1.024 81 S CB 1.504 64.601 63.200 -0.172 0.000 0.921 81 S HN 0.220 nan 8.310 nan 0.000 0.527 82 Q N 0.490 120.215 119.800 -0.126 0.000 2.296 82 Q HA 0.403 4.742 4.340 -0.002 0.000 0.257 82 Q C -0.583 175.315 176.000 -0.170 0.000 0.942 82 Q CA -0.687 55.039 55.803 -0.127 0.000 0.939 82 Q CB 1.058 29.763 28.738 -0.055 0.000 1.198 82 Q HN 0.813 nan 8.270 nan 0.000 0.429 83 C N 2.430 121.554 119.300 -0.293 0.000 3.525 83 C HA 0.200 4.659 4.460 -0.002 0.000 0.289 83 C C 0.065 174.969 174.990 -0.144 0.000 1.496 83 C CA -0.550 58.259 59.018 -0.348 0.000 1.804 83 C CB -0.378 26.758 27.740 -1.006 0.000 2.708 83 C HN 0.734 nan 8.230 nan 0.000 0.642 84 L N 2.250 123.432 121.223 -0.068 0.000 2.628 84 L HA 0.411 4.749 4.340 -0.002 0.000 0.274 84 L C 1.253 178.157 176.870 0.058 0.000 1.209 84 L CA 2.201 57.057 54.840 0.027 0.000 0.930 84 L CB -0.171 41.901 42.059 0.023 0.000 1.183 84 L HN 0.592 nan 8.230 nan 0.000 0.492 85 G N 3.423 112.285 108.800 0.102 0.000 2.176 85 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.253 85 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.253 85 G C 0.090 175.089 174.900 0.165 0.000 0.979 85 G CA 0.137 45.316 45.100 0.132 0.000 0.641 85 G HN 0.800 nan 8.290 nan 0.000 0.530 86 L N 1.279 122.601 121.223 0.164 0.000 2.514 86 L HA 0.556 4.894 4.340 -0.002 0.000 0.280 86 L C 0.469 177.492 176.870 0.256 0.000 1.223 86 L CA 0.646 55.610 54.840 0.206 0.000 0.864 86 L CB 0.804 42.985 42.059 0.203 0.000 1.118 86 L HN 0.343 nan 8.230 nan 0.000 0.494 87 E N 5.617 125.976 120.200 0.264 0.000 2.216 87 E HA 0.404 4.753 4.350 -0.002 0.000 0.260 87 E C -1.822 174.956 176.600 0.297 0.000 0.880 87 E CA -0.607 55.949 56.400 0.259 0.000 0.765 87 E CB 0.920 30.727 29.700 0.179 0.000 1.174 87 E HN 0.670 nan 8.360 nan 0.000 0.417 88 L N 5.229 126.611 121.223 0.266 0.000 2.343 88 L HA 0.557 4.895 4.340 -0.002 0.000 0.278 88 L C -0.369 176.583 176.870 0.137 0.000 0.996 88 L CA -0.874 54.110 54.840 0.240 0.000 0.831 88 L CB 1.316 43.521 42.059 0.243 0.000 1.232 88 L HN 0.431 nan 8.230 nan 0.000 0.413 89 R N 3.329 123.898 120.500 0.116 0.000 2.480 89 R HA 0.280 4.619 4.340 -0.002 0.000 0.306 89 R C -0.628 175.684 176.300 0.019 0.000 0.958 89 R CA -0.700 55.429 56.100 0.048 0.000 0.861 89 R CB 1.754 32.089 30.300 0.058 0.000 1.171 89 R HN 0.598 nan 8.270 nan 0.000 0.445 90 D N 0.357 120.727 120.400 -0.050 0.000 2.870 90 D HA -0.160 4.479 4.640 -0.002 0.000 0.228 90 D C -0.430 175.842 176.300 -0.046 0.000 1.147 90 D CA 0.820 54.784 54.000 -0.059 0.000 0.757 90 D CB -1.583 39.209 40.800 -0.015 0.000 1.091 90 D HN 0.439 nan 8.370 nan 0.000 0.429 91 C N 0.599 119.854 119.300 -0.075 0.000 2.405 91 C HA 0.395 4.854 4.460 -0.002 0.000 0.365 91 C C 1.042 175.977 174.990 -0.092 0.000 1.233 91 C CA -0.707 58.290 59.018 -0.036 0.000 2.230 91 C CB 1.364 29.102 27.740 -0.005 0.000 2.443 91 C HN 0.231 nan 8.230 nan 0.000 0.556 92 Q N 1.550 121.329 119.800 -0.036 0.000 2.307 92 Q HA 0.518 4.856 4.340 -0.002 0.000 0.259 92 Q C -0.079 175.894 176.000 -0.046 0.000 0.998 92 Q CA 0.200 55.974 55.803 -0.048 0.000 0.923 92 Q CB 0.715 29.449 28.738 -0.007 0.000 1.196 92 Q HN 0.798 nan 8.270 nan 0.000 0.416 93 A N 4.958 127.752 122.820 -0.044 0.000 2.585 93 A HA 0.243 4.561 4.320 -0.002 0.000 0.281 93 A C -0.656 176.958 177.584 0.049 0.000 0.945 93 A CA -0.579 51.473 52.037 0.025 0.000 1.031 93 A CB -0.065 19.067 19.000 0.220 0.000 1.221 93 A HN 0.721 nan 8.150 nan 0.000 0.496 94 L N 0.920 122.135 121.223 -0.014 0.000 2.640 94 L HA 0.362 4.700 4.340 -0.002 0.000 0.280 94 L C 1.283 178.138 176.870 -0.025 0.000 1.229 94 L CA 2.297 57.145 54.840 0.014 0.000 0.919 94 L CB 0.128 42.169 42.059 -0.029 0.000 1.168 94 L HN 1.141 nan 8.230 nan 0.000 0.496 95 G N 4.154 112.985 108.800 0.051 0.000 2.166 95 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 95 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 95 G C 0.468 175.304 174.900 -0.106 0.000 0.986 95 G CA 0.402 45.499 45.100 -0.005 0.000 0.683 95 G HN 0.863 nan 8.290 nan 0.000 0.527 96 I N 0.254 120.744 120.570 -0.134 0.000 2.872 96 I HA 0.230 4.398 4.170 -0.002 0.000 0.291 96 I C 0.252 176.116 176.117 -0.422 0.000 1.216 96 I CA -0.226 60.889 61.300 -0.308 0.000 1.424 96 I CB 0.474 38.290 38.000 -0.306 0.000 1.351 96 I HN 0.157 nan 8.210 nan 0.000 0.592 97 N N 6.421 124.793 118.700 -0.547 0.000 2.479 97 N HA 0.272 5.011 4.740 -0.002 0.000 0.261 97 N C -0.873 174.256 175.510 -0.634 0.000 0.979 97 N CA -0.276 52.496 53.050 -0.462 0.000 0.930 97 N CB 0.566 38.873 38.487 -0.300 0.000 1.172 97 N HN 0.417 nan 8.380 nan 0.000 0.499 98 F N 0.790 120.495 119.950 -0.410 0.000 2.708 98 F HA 0.227 4.753 4.527 -0.002 0.000 0.300 98 F C 1.099 176.831 175.800 -0.112 0.000 1.118 98 F CA -0.474 57.363 58.000 -0.272 0.000 1.307 98 F CB -0.133 38.678 39.000 -0.315 0.000 0.986 98 F HN 0.316 nan 8.300 nan 0.000 0.522 99 S N 0.327 116.033 115.700 0.009 0.000 2.560 99 S HA 0.190 4.659 4.470 -0.002 0.000 0.284 99 S C 1.123 175.759 174.600 0.059 0.000 1.327 99 S CA -0.444 57.788 58.200 0.054 0.000 1.055 99 S CB 0.545 63.757 63.200 0.019 0.000 0.868 99 S HN 0.567 nan 8.310 nan 0.000 0.506 100 R N -0.754 119.798 120.500 0.087 0.000 4.023 100 R HA -0.210 4.129 4.340 -0.002 0.000 0.368 100 R C 0.469 176.803 176.300 0.056 0.000 1.187 100 R CA 0.948 57.090 56.100 0.071 0.000 1.089 100 R CB -2.543 27.787 30.300 0.050 0.000 1.574 100 R HN 0.962 nan 8.270 nan 0.000 0.564 101 A N 1.535 124.406 122.820 0.086 0.000 2.388 101 A HA 0.445 4.763 4.320 -0.002 0.000 0.257 101 A C 0.660 178.209 177.584 -0.058 0.000 1.095 101 A CA 0.131 52.161 52.037 -0.013 0.000 0.791 101 A CB 0.577 19.599 19.000 0.035 0.000 1.029 101 A HN 0.320 nan 8.150 nan 0.000 0.489 102 S N 1.729 117.319 115.700 -0.183 0.000 2.438 102 S HA 0.654 5.123 4.470 -0.002 0.000 0.293 102 S C -0.149 174.273 174.600 -0.295 0.000 1.141 102 S CA -0.468 57.663 58.200 -0.115 0.000 1.080 102 S CB 0.243 63.409 63.200 -0.055 0.000 0.978 102 S HN 0.490 nan 8.310 nan 0.000 0.479 103 F N 2.039 121.987 119.950 -0.004 0.000 2.446 103 F HA 0.582 5.108 4.527 -0.002 0.000 0.234 103 F C 1.722 177.514 175.800 -0.013 0.000 1.067 103 F CA -0.042 57.944 58.000 -0.022 0.000 0.986 103 F CB -0.798 38.170 39.000 -0.053 0.000 1.145 103 F HN 0.733 nan 8.300 nan 0.000 0.661 104 A N 0.932 123.879 122.820 0.212 0.000 2.466 104 A HA 0.188 4.507 4.320 -0.002 0.000 0.238 104 A C -0.311 177.314 177.584 0.069 0.000 1.074 104 A CA -0.347 51.750 52.037 0.100 0.000 0.774 104 A CB -0.314 18.721 19.000 0.058 0.000 1.015 104 A HN 0.405 nan 8.150 nan 0.000 0.498 105 N N 0.975 119.703 118.700 0.048 0.000 2.488 105 N HA 0.388 5.127 4.740 -0.002 0.000 0.274 105 N C 1.523 177.049 175.510 0.027 0.000 1.111 105 N CA 0.708 53.779 53.050 0.035 0.000 0.974 105 N CB 1.258 39.763 38.487 0.031 0.000 1.089 105 N HN 0.764 nan 8.380 nan 0.000 0.465 106 Q N 2.752 122.566 119.800 0.024 0.000 2.152 106 Q HA -0.080 4.259 4.340 -0.002 0.000 0.206 106 Q C 1.113 177.120 176.000 0.011 0.000 0.985 106 Q CA 1.254 57.067 55.803 0.016 0.000 0.863 106 Q CB -0.937 27.811 28.738 0.016 0.000 0.904 106 Q HN 0.762 nan 8.270 nan 0.000 0.422 107 I N 2.319 122.898 120.570 0.014 0.000 2.566 107 I HA 0.017 4.185 4.170 -0.002 0.000 0.286 107 I C 0.561 176.686 176.117 0.013 0.000 1.060 107 I CA 0.084 61.391 61.300 0.013 0.000 2.222 107 I CB -0.850 37.160 38.000 0.016 0.000 1.534 107 I HN 0.134 nan 8.210 nan 0.000 0.987 108 T N 3.772 118.330 114.554 0.006 0.000 3.474 108 T HA 0.082 4.431 4.350 -0.002 0.000 0.270 108 T C 0.056 174.753 174.700 -0.005 0.000 1.079 108 T CA -0.177 61.924 62.100 0.001 0.000 1.110 108 T CB -0.175 68.688 68.868 -0.009 0.000 1.087 108 T HN 0.267 nan 8.240 nan 0.000 0.784 109 V N 6.669 126.586 119.914 0.006 0.000 2.397 109 V HA 0.314 4.433 4.120 -0.002 0.000 0.262 109 V C 0.588 176.673 176.094 -0.016 0.000 1.047 109 V CA -0.539 61.762 62.300 0.002 0.000 1.003 109 V CB -0.092 31.744 31.823 0.022 0.000 1.037 109 V HN 0.765 nan 8.190 nan 0.000 0.480 110 K N 5.859 126.229 120.400 -0.049 0.000 2.416 110 K HA 0.362 4.680 4.320 -0.002 0.000 0.283 110 K C 0.176 176.684 176.600 -0.153 0.000 1.037 110 K CA 0.623 56.847 56.287 -0.105 0.000 0.995 110 K CB 0.363 32.792 32.500 -0.118 0.000 0.938 110 K HN 0.999 nan 8.250 nan 0.000 0.475 111 S N 2.963 118.525 115.700 -0.230 0.000 2.800 111 S HA 0.261 4.730 4.470 -0.002 0.000 0.293 111 S C -0.499 173.777 174.600 -0.539 0.000 1.209 111 S CA -0.873 57.127 58.200 -0.334 0.000 0.884 111 S CB 0.173 63.260 63.200 -0.189 0.000 1.244 111 S HN 0.563 nan 8.310 nan 0.000 0.540 112 Y N 0.181 120.253 120.300 -0.380 0.000 2.658 112 Y HA 0.513 5.064 4.550 0.002 0.000 0.276 112 Y C -0.055 175.700 175.900 -0.242 0.000 1.167 112 Y CA -0.684 57.239 58.100 -0.295 0.000 1.230 112 Y CB -0.094 38.196 38.460 -0.284 0.000 1.144 112 Y HN 0.394 nan 8.280 nan 0.000 0.529 116 A N 0.730 123.510 122.820 -0.067 0.000 2.608 116 A HA 0.699 5.017 4.320 -0.002 0.000 0.292 116 A C -1.628 175.826 177.584 -0.217 0.000 1.066 116 A CA -0.616 51.423 52.037 0.005 0.000 0.676 116 A CB 1.058 20.164 19.000 0.176 0.000 1.277 116 A HN 0.172 nan 8.150 nan 0.000 0.413 117 H N 1.386 120.524 119.070 0.113 0.000 2.887 117 H HA 0.454 5.008 4.556 -0.003 0.000 0.300 117 H C -1.466 173.924 175.328 0.103 0.000 1.038 117 H CA -0.235 55.869 56.048 0.094 0.000 1.352 117 H CB 1.062 30.876 29.762 0.088 0.000 1.473 117 H HN 0.443 nan 8.280 nan 0.000 0.503 118 L N 3.933 125.252 121.223 0.160 0.000 2.353 118 L HA 0.328 4.667 4.340 -0.002 0.000 0.270 118 L C 0.077 176.982 176.870 0.058 0.000 1.003 118 L CA -0.595 54.338 54.840 0.155 0.000 0.862 118 L CB 1.443 43.643 42.059 0.235 0.000 1.221 118 L HN 0.502 nan 8.230 nan 0.000 0.430 119 T N -2.266 112.288 114.554 -0.000 0.000 2.900 119 T HA 0.628 4.977 4.350 -0.002 0.000 0.295 119 T C 0.798 175.410 174.700 -0.148 0.000 1.044 119 T CA -0.036 62.028 62.100 -0.060 0.000 0.995 119 T CB 2.083 70.958 68.868 0.012 0.000 1.072 119 T HN 0.767 nan 8.240 nan 0.000 0.473 120 G N 2.031 110.717 108.800 -0.190 0.000 2.168 120 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.257 120 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.257 120 G C -0.029 174.698 174.900 -0.290 0.000 0.997 120 G CA -0.052 44.931 45.100 -0.196 0.000 0.708 120 G HN 0.967 nan 8.290 nan 0.000 0.520 121 N N 0.104 118.501 118.700 -0.506 0.000 2.508 121 N HA 0.281 5.019 4.740 -0.002 0.000 0.285 121 N C -0.397 174.694 175.510 -0.698 0.000 1.144 121 N CA -0.621 52.018 53.050 -0.686 0.000 0.978 121 N CB 0.783 38.505 38.487 -1.274 0.000 1.180 121 N HN 0.156 nan 8.380 nan 0.000 0.484 122 N N 1.207 119.623 118.700 -0.474 0.000 2.482 122 N HA 0.129 4.868 4.740 -0.002 0.000 0.242 122 N C -0.720 174.641 175.510 -0.248 0.000 1.100 122 N CA -0.107 52.748 53.050 -0.326 0.000 0.946 122 N CB -0.468 37.927 38.487 -0.155 0.000 1.227 122 N HN 0.446 nan 8.380 nan 0.000 0.508 123 F N 0.690 120.482 119.950 -0.262 0.000 2.713 123 F HA 0.207 4.732 4.527 -0.002 0.000 0.294 123 F C 0.884 176.666 175.800 -0.030 0.000 1.152 123 F CA -0.714 57.202 58.000 -0.140 0.000 1.385 123 F CB 0.315 39.161 39.000 -0.257 0.000 0.981 123 F HN 0.223 nan 8.300 nan 0.000 0.514 124 S N 0.089 115.842 115.700 0.089 0.000 2.537 124 S HA -0.044 4.425 4.470 -0.002 0.000 0.286 124 S C -0.097 174.566 174.600 0.105 0.000 1.299 124 S CA 0.083 58.281 58.200 -0.004 0.000 1.067 124 S CB -0.207 62.987 63.200 -0.010 0.000 0.864 124 S HN 0.541 nan 8.310 nan 0.000 0.494 125 Y N -1.830 118.540 120.300 0.115 0.000 4.409 125 Y HA -0.327 4.222 4.550 -0.002 0.000 0.228 125 Y C 0.865 176.801 175.900 0.061 0.000 1.108 125 Y CA 0.333 58.477 58.100 0.074 0.000 1.955 125 Y CB -2.377 36.099 38.460 0.027 0.000 1.615 125 Y HN 0.785 nan 8.280 nan 0.000 0.665 126 A N 0.581 123.516 122.820 0.192 0.000 2.313 126 A HA 0.513 4.832 4.320 -0.002 0.000 0.261 126 A C 0.382 177.997 177.584 0.052 0.000 1.090 126 A CA 0.073 52.157 52.037 0.078 0.000 0.807 126 A CB 0.389 19.456 19.000 0.112 0.000 1.055 126 A HN 0.346 nan 8.150 nan 0.000 0.492 127 N N -0.006 118.608 118.700 -0.144 0.000 2.518 127 N HA 0.458 5.197 4.740 -0.002 0.000 0.254 127 N C -1.442 173.948 175.510 -0.200 0.000 0.979 127 N CA -0.418 52.588 53.050 -0.073 0.000 0.930 127 N CB 0.228 38.673 38.487 -0.071 0.000 1.152 127 N HN 0.394 nan 8.380 nan 0.000 0.505 128 F N 0.584 120.594 119.950 0.100 0.000 2.735 128 F HA 0.270 4.796 4.527 -0.001 0.000 0.304 128 F C 0.979 176.830 175.800 0.084 0.000 1.119 128 F CA -0.594 57.463 58.000 0.096 0.000 1.280 128 F CB 0.139 39.151 39.000 0.019 0.000 0.994 128 F HN 0.424 nan 8.300 nan 0.000 0.520 129 E N 0.699 121.032 120.200 0.221 0.000 2.652 129 E HA 0.212 4.561 4.350 -0.002 0.000 0.255 129 E C 1.452 178.162 176.600 0.183 0.000 0.952 129 E CA 1.155 57.679 56.400 0.205 0.000 0.947 129 E CB 0.248 30.052 29.700 0.173 0.000 0.912 129 E HN 0.600 nan 8.360 nan 0.000 0.489 130 G N 3.220 112.116 108.800 0.160 0.000 2.184 130 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.264 130 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.264 130 G C 0.276 175.246 174.900 0.116 0.000 0.975 130 G CA 0.118 45.290 45.100 0.120 0.000 0.642 130 G HN 0.662 nan 8.290 nan 0.000 0.536 131 C N 0.170 119.561 119.300 0.152 0.000 2.605 131 C HA 0.560 5.019 4.460 -0.002 0.000 0.404 131 C C 0.990 176.033 174.990 0.090 0.000 1.284 131 C CA -0.319 58.812 59.018 0.188 0.000 2.199 131 C CB 0.832 28.746 27.740 0.291 0.000 2.647 131 C HN 0.503 nan 8.230 nan 0.000 0.604 132 L N 4.113 125.411 121.223 0.125 0.000 2.397 132 L HA 0.374 4.712 4.340 -0.002 0.000 0.263 132 L C -0.110 176.773 176.870 0.022 0.000 1.136 132 L CA 0.494 55.368 54.840 0.056 0.000 1.019 132 L CB -0.404 41.700 42.059 0.075 0.000 1.352 132 L HN 0.606 nan 8.230 nan 0.000 0.420 133 L N 3.466 124.621 121.223 -0.113 0.000 2.796 133 L HA 0.310 4.649 4.340 -0.002 0.000 0.235 133 L C 0.277 177.060 176.870 -0.145 0.000 1.344 133 L CA 0.087 54.788 54.840 -0.232 0.000 1.245 133 L CB -0.373 41.436 42.059 -0.418 0.000 1.556 133 L HN 0.500 nan 8.230 nan 0.000 0.423 134 E N 0.676 120.832 120.200 -0.073 0.000 2.204 134 E HA 0.202 4.550 4.350 -0.002 0.000 0.276 134 E C -0.150 176.418 176.600 -0.053 0.000 0.974 134 E CA -0.723 55.639 56.400 -0.063 0.000 0.815 134 E CB 1.270 30.944 29.700 -0.043 0.000 1.119 134 E HN 0.165 nan 8.360 nan 0.000 0.393 135 Q N 0.532 120.296 119.800 -0.061 0.000 2.452 135 Q HA -0.232 4.107 4.340 -0.002 0.000 0.318 135 Q C -1.581 174.383 176.000 -0.060 0.000 1.386 135 Q CA 0.084 55.852 55.803 -0.058 0.000 0.872 135 Q CB -1.145 27.561 28.738 -0.053 0.000 1.151 135 Q HN 0.523 nan 8.270 nan 0.000 0.417 136 C N 0.615 119.869 119.300 -0.076 0.000 2.614 136 C HA 0.457 4.916 4.460 -0.002 0.000 0.320 136 C C 0.186 175.121 174.990 -0.091 0.000 1.200 136 C CA -0.704 58.249 59.018 -0.109 0.000 1.700 136 C CB 1.807 29.477 27.740 -0.118 0.000 2.275 136 C HN 0.633 nan 8.230 nan 0.000 0.492 137 E N 1.566 121.682 120.200 -0.139 0.000 2.129 137 E HA 0.352 4.701 4.350 -0.002 0.000 0.283 137 E C -0.682 175.934 176.600 0.026 0.000 1.080 137 E CA 0.054 56.440 56.400 -0.025 0.000 0.867 137 E CB 0.273 30.007 29.700 0.057 0.000 1.056 137 E HN 0.629 nan 8.360 nan 0.000 0.404 138 L N 4.315 125.577 121.223 0.065 0.000 3.291 138 L HA 0.184 4.523 4.340 -0.002 0.000 0.307 138 L C 0.052 177.017 176.870 0.159 0.000 1.303 138 L CA -0.437 54.484 54.840 0.136 0.000 0.949 138 L CB 0.508 42.676 42.059 0.181 0.000 1.375 138 L HN 0.392 nan 8.230 nan 0.000 0.596 139 S N -1.037 114.714 115.700 0.086 0.000 2.617 139 S HA 0.586 5.055 4.470 -0.002 0.000 0.269 139 S C 1.259 175.854 174.600 -0.009 0.000 1.292 139 S CA 0.323 58.558 58.200 0.059 0.000 1.010 139 S CB 1.612 64.841 63.200 0.049 0.000 0.944 139 S HN 0.516 nan 8.310 nan 0.000 0.536 140 G N 1.370 110.152 108.800 -0.029 0.000 2.179 140 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.257 140 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.257 140 G C -0.134 174.650 174.900 -0.192 0.000 1.010 140 G CA 0.055 45.103 45.100 -0.086 0.000 0.736 140 G HN 0.782 nan 8.290 nan 0.000 0.513 141 N N -0.349 118.187 118.700 -0.274 0.000 2.492 141 N HA 0.472 5.211 4.740 -0.002 0.000 0.289 141 N C 0.213 175.372 175.510 -0.586 0.000 1.133 141 N CA -0.529 52.165 53.050 -0.594 0.000 0.961 141 N CB 1.301 39.177 38.487 -1.019 0.000 1.186 141 N HN 0.458 nan 8.380 nan 0.000 0.493 142 R N 0.663 120.813 120.500 -0.584 0.000 2.407 142 R HA 0.283 4.622 4.340 -0.002 0.000 0.303 142 R C -0.589 175.477 176.300 -0.390 0.000 0.981 142 R CA -0.430 55.461 56.100 -0.348 0.000 0.905 142 R CB 0.666 30.843 30.300 -0.205 0.000 1.099 142 R HN 0.642 nan 8.270 nan 0.000 0.459 143 W N 1.809 123.051 121.300 -0.097 0.000 2.252 143 W HA 0.202 4.860 4.660 -0.003 0.000 0.338 143 W C -0.245 176.238 176.519 -0.059 0.000 0.914 143 W CA -0.504 56.837 57.345 -0.007 0.000 1.754 143 W CB 0.464 29.932 29.460 0.012 0.000 1.135 143 W HN 0.472 nan 8.180 nan 0.000 0.531 144 Q N 1.319 121.150 119.800 0.052 0.000 2.264 144 Q HA 0.320 4.659 4.340 -0.002 0.000 0.296 144 Q C 1.437 177.196 176.000 -0.401 0.000 1.103 144 Q CA 2.188 57.926 55.803 -0.109 0.000 0.967 144 Q CB 0.295 28.957 28.738 -0.126 0.000 1.090 144 Q HN 0.455 nan 8.270 nan 0.000 0.379 145 G N 2.408 111.030 108.800 -0.297 0.000 2.162 145 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.260 145 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.260 145 G C 0.236 175.041 174.900 -0.158 0.000 0.976 145 G CA 0.055 44.938 45.100 -0.362 0.000 0.655 145 G HN 1.093 nan 8.290 nan 0.000 0.533 146 A N -0.246 122.565 122.820 -0.016 0.000 2.445 146 A HA 0.552 4.870 4.320 -0.002 0.000 0.242 146 A C 0.571 178.239 177.584 0.139 0.000 1.075 146 A CA 0.455 52.591 52.037 0.164 0.000 0.777 146 A CB 0.340 19.574 19.000 0.391 0.000 1.013 146 A HN 0.810 nan 8.150 nan 0.000 0.493 147 N N 1.563 120.368 118.700 0.174 0.000 2.437 147 N HA 0.303 5.041 4.740 -0.002 0.000 0.243 147 N C -0.462 175.168 175.510 0.200 0.000 1.041 147 N CA -0.075 53.066 53.050 0.152 0.000 0.940 147 N CB 0.232 38.793 38.487 0.123 0.000 1.133 147 N HN 0.526 nan 8.380 nan 0.000 0.506 148 L N 3.435 124.737 121.223 0.130 0.000 2.965 148 L HA 0.329 4.667 4.340 -0.002 0.000 0.254 148 L C 0.134 177.040 176.870 0.060 0.000 1.220 148 L CA -0.575 54.307 54.840 0.069 0.000 1.023 148 L CB -0.194 41.811 42.059 -0.090 0.000 1.355 148 L HN 0.427 nan 8.230 nan 0.000 0.545 149 F N 1.137 121.084 119.950 -0.005 0.000 2.578 149 F HA 0.342 4.868 4.527 -0.002 0.000 0.381 149 F C 1.488 177.288 175.800 0.000 0.000 1.069 149 F CA 1.013 59.006 58.000 -0.012 0.000 1.231 149 F CB 0.687 39.685 39.000 -0.003 0.000 1.086 149 F HN 0.231 nan 8.300 nan 0.000 0.564 150 G N 3.744 112.218 108.800 -0.543 0.000 2.189 150 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.267 150 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.267 150 G C 0.221 175.047 174.900 -0.123 0.000 0.975 150 G CA 0.096 44.992 45.100 -0.340 0.000 0.644 150 G HN 1.232 nan 8.290 nan 0.000 0.537 151 A N -0.484 122.282 122.820 -0.090 0.000 2.287 151 A HA 0.818 5.137 4.320 -0.002 0.000 0.273 151 A C 0.657 178.179 177.584 -0.102 0.000 1.091 151 A CA 0.850 52.852 52.037 -0.059 0.000 0.817 151 A CB 1.136 20.105 19.000 -0.051 0.000 1.069 151 A HN 1.591 nan 8.150 nan 0.000 0.492 152 S N -0.124 115.521 115.700 -0.092 0.000 2.519 152 S HA 0.532 5.000 4.470 -0.002 0.000 0.309 152 S C -0.090 174.431 174.600 -0.131 0.000 1.100 152 S CA -0.656 57.481 58.200 -0.105 0.000 1.059 152 S CB 0.333 63.487 63.200 -0.075 0.000 1.008 152 S HN 0.547 nan 8.310 nan 0.000 0.478 153 L N 3.702 124.836 121.223 -0.148 0.000 2.741 153 L HA 0.440 4.779 4.340 -0.002 0.000 0.237 153 L C 1.095 177.900 176.870 -0.109 0.000 1.178 153 L CA -0.461 54.286 54.840 -0.155 0.000 0.973 153 L CB -0.384 41.563 42.059 -0.187 0.000 1.255 153 L HN 0.714 nan 8.230 nan 0.000 0.498 154 A N 0.431 123.195 122.820 -0.093 0.000 2.546 154 A HA 0.392 4.711 4.320 -0.002 0.000 0.243 154 A C 1.511 179.052 177.584 -0.071 0.000 1.063 154 A CA 0.822 52.812 52.037 -0.077 0.000 0.757 154 A CB -0.179 18.780 19.000 -0.069 0.000 0.991 154 A HN 0.664 nan 8.150 nan 0.000 0.503 155 G N 1.986 110.746 108.800 -0.066 0.000 2.184 155 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.264 155 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.264 155 G C 0.515 175.381 174.900 -0.056 0.000 0.975 155 G CA 0.558 45.618 45.100 -0.066 0.000 0.642 155 G HN 1.157 nan 8.290 nan 0.000 0.536 156 S N -0.053 115.616 115.700 -0.052 0.000 2.672 156 S HA 0.517 4.986 4.470 -0.002 0.000 0.276 156 S C -0.290 174.305 174.600 -0.007 0.000 1.207 156 S CA -0.259 57.917 58.200 -0.039 0.000 1.002 156 S CB 1.707 64.873 63.200 -0.058 0.000 0.998 156 S HN 0.370 nan 8.310 nan 0.000 0.542 157 D N 1.468 121.876 120.400 0.013 0.000 2.359 157 D HA 0.211 4.850 4.640 -0.002 0.000 0.230 157 D C -0.034 176.308 176.300 0.071 0.000 1.118 157 D CA -0.343 53.682 54.000 0.042 0.000 0.844 157 D CB 0.346 41.175 40.800 0.049 0.000 1.059 157 D HN 0.192 nan 8.370 nan 0.000 0.493 158 L N 2.729 124.009 121.223 0.095 0.000 2.728 158 L HA 0.110 4.449 4.340 -0.002 0.000 0.238 158 L C 0.683 177.631 176.870 0.130 0.000 1.143 158 L CA 0.047 54.977 54.840 0.151 0.000 0.937 158 L CB -0.866 41.330 42.059 0.228 0.000 1.225 158 L HN 0.353 nan 8.230 nan 0.000 0.507 159 S N -0.423 115.332 115.700 0.093 0.000 2.563 159 S HA 0.289 4.757 4.470 -0.002 0.000 0.284 159 S C 1.424 176.056 174.600 0.053 0.000 1.331 159 S CA 0.367 58.611 58.200 0.073 0.000 1.047 159 S CB 0.923 64.155 63.200 0.053 0.000 0.859 159 S HN 0.561 nan 8.310 nan 0.000 0.514 160 G N 1.418 110.245 108.800 0.045 0.000 2.153 160 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.252 160 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.252 160 G C 0.168 175.064 174.900 -0.006 0.000 0.994 160 G CA 0.264 45.376 45.100 0.020 0.000 0.698 160 G HN 0.972 nan 8.290 nan 0.000 0.521 161 S N -0.271 115.421 115.700 -0.014 0.000 2.601 161 S HA 0.479 4.948 4.470 -0.002 0.000 0.271 161 S C 0.256 174.781 174.600 -0.125 0.000 1.305 161 S CA -0.178 57.951 58.200 -0.118 0.000 1.022 161 S CB 1.666 64.694 63.200 -0.286 0.000 0.940 161 S HN 0.505 nan 8.310 nan 0.000 0.525 162 E N 1.653 121.782 120.200 -0.119 0.000 2.114 162 E HA 0.285 4.633 4.350 -0.002 0.000 0.266 162 E C -0.694 175.932 176.600 0.042 0.000 0.896 162 E CA -0.322 56.074 56.400 -0.006 0.000 0.750 162 E CB 0.343 30.041 29.700 -0.004 0.000 1.121 162 E HN 0.562 nan 8.360 nan 0.000 0.413 163 F N 3.163 123.244 119.950 0.219 0.000 2.505 163 F HA 0.271 4.796 4.527 -0.003 0.000 0.289 163 F C 1.597 177.427 175.800 0.050 0.000 1.101 163 F CA 1.065 59.164 58.000 0.165 0.000 1.446 163 F CB 0.140 39.232 39.000 0.155 0.000 1.123 163 F HN 0.839 nan 8.300 nan 0.000 0.564 164 G N 0.340 109.292 108.800 0.253 0.000 2.601 164 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.261 164 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.261 164 G C -0.045 174.913 174.900 0.096 0.000 1.289 164 G CA -0.106 45.076 45.100 0.137 0.000 0.920 164 G HN 0.320 nan 8.290 nan 0.000 0.571 165 Q N -0.040 119.759 119.800 -0.000 0.000 2.571 165 Q HA 0.619 4.958 4.340 -0.002 0.000 0.222 165 Q C 0.435 176.250 176.000 -0.308 0.000 1.167 165 Q CA -0.372 55.386 55.803 -0.074 0.000 0.966 165 Q CB -0.033 28.709 28.738 0.007 0.000 1.274 165 Q HN 0.481 nan 8.270 nan 0.000 0.552 166 I N 1.445 121.569 120.570 -0.743 0.000 2.612 166 I HA 0.043 4.212 4.170 -0.002 0.000 0.295 166 I C 0.351 175.919 176.117 -0.914 0.000 1.011 166 I CA -0.454 60.331 61.300 -0.859 0.000 1.326 166 I CB 1.001 38.367 38.000 -1.057 0.000 1.427 166 I HN 0.511 nan 8.210 nan 0.000 0.537 167 D N 5.189 125.312 120.400 -0.462 0.000 2.422 167 D HA -0.083 4.556 4.640 -0.002 0.000 0.263 167 D C 0.599 176.755 176.300 -0.241 0.000 1.334 167 D CA 0.368 54.217 54.000 -0.252 0.000 1.105 167 D CB 0.038 40.793 40.800 -0.075 0.000 1.107 167 D HN 0.313 nan 8.370 nan 0.000 0.522 168 W N 2.574 123.805 121.300 -0.115 0.000 2.425 168 W HA -0.059 4.600 4.660 -0.002 0.000 0.277 168 W C 2.293 178.720 176.519 -0.153 0.000 1.231 168 W CA 0.505 57.745 57.345 -0.174 0.000 1.248 168 W CB 0.031 29.386 29.460 -0.175 0.000 1.117 168 W HN 0.509 nan 8.180 nan 0.000 0.568 169 A N -0.748 122.129 122.820 0.095 0.000 2.169 169 A HA -0.010 4.309 4.320 -0.002 0.000 0.212 169 A C 1.742 179.291 177.584 -0.060 0.000 1.153 169 A CA 1.248 53.295 52.037 0.017 0.000 0.756 169 A CB -0.442 18.570 19.000 0.021 0.000 0.813 169 A HN 0.104 nan 8.150 nan 0.000 0.471 170 S N -1.144 114.497 115.700 -0.098 0.000 2.556 170 S HA 0.257 4.726 4.470 -0.002 0.000 0.216 170 S C 0.260 174.694 174.600 -0.276 0.000 0.970 170 S CA 0.218 58.271 58.200 -0.245 0.000 0.912 170 S CB 0.253 63.288 63.200 -0.276 0.000 0.790 170 S HN 0.326 nan 8.310 nan 0.000 0.504 171 V N 2.604 122.414 119.914 -0.172 0.000 2.604 171 V HA 0.514 4.633 4.120 -0.002 0.000 0.305 171 V C -1.086 174.932 176.094 -0.127 0.000 1.043 171 V CA -1.153 61.049 62.300 -0.163 0.000 0.888 171 V CB 1.796 33.515 31.823 -0.173 0.000 0.995 171 V HN 0.162 nan 8.190 nan 0.000 0.429 172 N N 5.294 123.918 118.700 -0.127 0.000 2.420 172 N HA 0.275 5.014 4.740 -0.002 0.000 0.262 172 N C 0.144 175.591 175.510 -0.105 0.000 1.144 172 N CA 0.181 53.168 53.050 -0.105 0.000 0.952 172 N CB 0.880 39.309 38.487 -0.095 0.000 1.081 172 N HN 0.759 nan 8.380 nan 0.000 0.480 173 L N 2.067 123.233 121.223 -0.095 0.000 2.808 173 L HA 0.229 4.568 4.340 -0.002 0.000 0.246 173 L C 0.593 177.411 176.870 -0.086 0.000 1.153 173 L CA -0.145 54.637 54.840 -0.097 0.000 0.956 173 L CB 0.041 42.036 42.059 -0.106 0.000 1.270 173 L HN 0.412 nan 8.230 nan 0.000 0.528 174 Q N 0.619 120.372 119.800 -0.079 0.000 2.286 174 Q HA 0.187 4.526 4.340 -0.002 0.000 0.290 174 Q C 1.268 177.229 176.000 -0.064 0.000 1.049 174 Q CA 1.002 56.764 55.803 -0.069 0.000 0.923 174 Q CB 0.541 29.241 28.738 -0.063 0.000 1.183 174 Q HN 0.400 nan 8.270 nan 0.000 0.383 175 G N 1.567 110.332 108.800 -0.059 0.000 2.179 175 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 175 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 175 G C 0.211 175.085 174.900 -0.045 0.000 0.977 175 G CA -0.144 44.925 45.100 -0.052 0.000 0.641 175 G HN 0.672 nan 8.290 nan 0.000 0.533 176 C N 0.885 120.157 119.300 -0.047 0.000 2.652 176 C HA 0.500 4.959 4.460 -0.002 0.000 0.412 176 C C 0.706 175.687 174.990 -0.014 0.000 1.294 176 C CA -0.345 58.654 59.018 -0.031 0.000 2.127 176 C CB 1.128 28.847 27.740 -0.036 0.000 2.691 176 C HN 0.507 nan 8.230 nan 0.000 0.615 177 D N 1.891 122.297 120.400 0.009 0.000 2.380 177 D HA 0.256 4.894 4.640 -0.002 0.000 0.230 177 D C 0.193 176.521 176.300 0.047 0.000 1.154 177 D CA 0.047 54.061 54.000 0.023 0.000 0.859 177 D CB 0.388 41.208 40.800 0.033 0.000 1.045 177 D HN 0.494 nan 8.370 nan 0.000 0.495 178 L N 3.458 124.702 121.223 0.034 0.000 2.818 178 L HA 0.270 4.609 4.340 -0.002 0.000 0.243 178 L C 1.089 177.994 176.870 0.059 0.000 1.185 178 L CA -0.365 54.516 54.840 0.067 0.000 0.988 178 L CB 0.096 42.156 42.059 0.002 0.000 1.292 178 L HN 0.088 nan 8.230 nan 0.000 0.519 179 R N 1.324 121.849 120.500 0.042 0.000 2.623 179 R HA 0.024 4.363 4.340 -0.002 0.000 0.271 179 R C 0.319 176.647 176.300 0.047 0.000 1.043 179 R CA 0.047 56.166 56.100 0.033 0.000 1.083 179 R CB 0.271 30.585 30.300 0.024 0.000 0.974 179 R HN 0.196 nan 8.270 nan 0.000 0.436 180 Q N -1.202 118.622 119.800 0.039 0.000 2.481 180 Q HA -0.218 4.121 4.340 -0.002 0.000 0.272 180 Q C -0.862 175.177 176.000 0.065 0.000 1.157 180 Q CA 0.857 56.685 55.803 0.042 0.000 0.935 180 Q CB -2.275 26.482 28.738 0.032 0.000 1.338 180 Q HN 0.582 nan 8.270 nan 0.000 0.494 181 C N 0.948 120.305 119.300 0.095 0.000 2.376 181 C HA 0.416 4.875 4.460 -0.002 0.000 0.335 181 C C 0.722 175.804 174.990 0.153 0.000 1.229 181 C CA -0.885 58.232 59.018 0.164 0.000 1.867 181 C CB 1.423 29.338 27.740 0.292 0.000 2.319 181 C HN 0.207 nan 8.230 nan 0.000 0.515 182 D N 1.788 122.297 120.400 0.181 0.000 2.351 182 D HA 0.322 4.960 4.640 -0.002 0.000 0.251 182 D C -0.333 176.113 176.300 0.243 0.000 1.137 182 D CA 0.339 54.437 54.000 0.163 0.000 0.879 182 D CB 0.930 41.817 40.800 0.145 0.000 1.181 182 D HN 0.461 nan 8.370 nan 0.000 0.448 183 L N 4.938 126.234 121.223 0.123 0.000 2.732 183 L HA 0.235 4.573 4.340 -0.002 0.000 0.246 183 L C -2.178 174.727 176.870 0.059 0.000 1.407 183 L CA -1.468 53.386 54.840 0.023 0.000 0.861 183 L CB 1.231 43.109 42.059 -0.302 0.000 1.161 183 L HN 0.073 nan 8.230 nan 0.000 0.510 184 P HA 0.126 nan 4.420 nan 0.000 0.271 184 P C 0.949 178.430 177.300 0.302 0.000 1.216 184 P CA 0.621 63.845 63.100 0.207 0.000 0.771 184 P CB 1.411 33.228 31.700 0.196 0.000 0.864 185 G N 2.276 111.175 108.800 0.165 0.000 2.175 185 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.265 185 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.265 185 G C -0.028 174.970 174.900 0.165 0.000 0.979 185 G CA 0.090 45.298 45.100 0.180 0.000 0.663 185 G HN 0.614 nan 8.290 nan 0.000 0.533 186 L N 1.196 122.349 121.223 -0.117 0.000 2.369 186 L HA 0.472 4.811 4.340 -0.002 0.000 0.279 186 L C -0.512 176.202 176.870 -0.259 0.000 1.108 186 L CA -0.560 53.951 54.840 -0.547 0.000 0.852 186 L CB 0.705 42.065 42.059 -1.166 0.000 1.169 186 L HN 0.118 nan 8.230 nan 0.000 0.452 187 D N 5.028 125.337 120.400 -0.151 0.000 2.414 187 D HA 0.145 4.783 4.640 -0.002 0.000 0.232 187 D C 0.760 176.999 176.300 -0.103 0.000 1.070 187 D CA -0.595 53.351 54.000 -0.090 0.000 0.839 187 D CB 1.602 42.387 40.800 -0.026 0.000 1.079 187 D HN 0.546 nan 8.370 nan 0.000 0.521 188 L N 2.826 123.983 121.223 -0.109 0.000 2.362 188 L HA 0.108 4.447 4.340 -0.002 0.000 0.219 188 L C 1.763 178.593 176.870 -0.067 0.000 1.134 188 L CA 0.979 55.759 54.840 -0.100 0.000 0.807 188 L CB -0.458 41.542 42.059 -0.098 0.000 0.927 188 L HN 0.187 nan 8.230 nan 0.000 0.447 189 R N 0.069 120.539 120.500 -0.050 0.000 2.235 189 R HA 0.101 4.440 4.340 -0.002 0.000 0.213 189 R C 1.728 178.010 176.300 -0.031 0.000 1.059 189 R CA 0.893 56.972 56.100 -0.035 0.000 0.997 189 R CB -0.142 30.143 30.300 -0.025 0.000 0.884 189 R HN 0.463 nan 8.270 nan 0.000 0.462 190 R N -0.608 119.872 120.500 -0.033 0.000 2.469 190 R HA 0.212 4.550 4.340 -0.002 0.000 0.250 190 R C -0.474 175.809 176.300 -0.027 0.000 0.909 190 R CA 0.090 56.178 56.100 -0.021 0.000 1.050 190 R CB 1.483 31.781 30.300 -0.003 0.000 1.256 190 R HN -0.098 nan 8.270 nan 0.000 0.550 191 V N 2.406 122.290 119.914 -0.050 0.000 2.444 191 V HA 0.175 4.294 4.120 -0.002 0.000 0.294 191 V C -0.435 175.612 176.094 -0.078 0.000 1.022 191 V CA -1.250 61.014 62.300 -0.061 0.000 0.850 191 V CB 1.651 33.422 31.823 -0.086 0.000 0.992 191 V HN 0.118 nan 8.190 nan 0.000 0.426 192 N N 4.636 123.295 118.700 -0.068 0.000 2.434 192 N HA 0.143 4.882 4.740 -0.002 0.000 0.268 192 N C -0.074 175.384 175.510 -0.086 0.000 1.256 192 N CA 0.312 53.320 53.050 -0.070 0.000 0.914 192 N CB 0.713 39.163 38.487 -0.060 0.000 1.088 192 N HN 0.705 nan 8.380 nan 0.000 0.478 193 L N 2.000 123.169 121.223 -0.090 0.000 3.218 193 L HA 0.209 4.548 4.340 -0.002 0.000 0.279 193 L C 0.122 176.945 176.870 -0.078 0.000 1.287 193 L CA -0.546 54.233 54.840 -0.100 0.000 1.024 193 L CB 0.005 41.990 42.059 -0.123 0.000 1.409 193 L HN 0.403 nan 8.230 nan 0.000 0.580 194 D N 0.952 121.312 120.400 -0.066 0.000 2.450 194 D HA 0.248 4.887 4.640 -0.002 0.000 0.247 194 D C 1.396 177.664 176.300 -0.053 0.000 1.162 194 D CA 1.647 55.614 54.000 -0.054 0.000 0.879 194 D CB 0.986 41.757 40.800 -0.048 0.000 1.163 194 D HN 0.378 nan 8.370 nan 0.000 0.472 195 G N 2.381 111.153 108.800 -0.046 0.000 2.184 195 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.264 195 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.264 195 G C 0.419 175.294 174.900 -0.042 0.000 0.975 195 G CA 0.327 45.402 45.100 -0.041 0.000 0.642 195 G HN 0.587 nan 8.290 nan 0.000 0.536 196 V N 0.800 120.683 119.914 -0.052 0.000 2.614 196 V HA 0.412 4.530 4.120 -0.002 0.000 0.291 196 V C 0.610 176.678 176.094 -0.043 0.000 1.049 196 V CA 0.226 62.493 62.300 -0.055 0.000 1.038 196 V CB 1.514 33.289 31.823 -0.081 0.000 0.980 196 V HN 0.469 nan 8.190 nan 0.000 0.481 197 Q N 4.893 124.675 119.800 -0.030 0.000 2.290 197 Q HA 0.712 5.051 4.340 -0.002 0.000 0.259 197 Q C -0.405 175.583 176.000 -0.020 0.000 0.941 197 Q CA -0.115 55.677 55.803 -0.019 0.000 0.912 197 Q CB 1.807 30.543 28.738 -0.004 0.000 1.244 197 Q HN 0.767 nan 8.270 nan 0.000 0.441 198 I N -1.631 118.924 120.570 -0.024 0.000 3.002 198 I HA 0.586 4.755 4.170 -0.002 0.000 0.310 198 I C -0.842 175.266 176.117 -0.014 0.000 1.087 198 I CA -1.334 59.952 61.300 -0.023 0.000 1.017 198 I CB 2.298 40.273 38.000 -0.042 0.000 1.226 198 I HN 0.384 nan 8.210 nan 0.000 0.443 199 N N 1.377 120.072 118.700 -0.009 0.000 2.463 199 N HA 0.188 4.927 4.740 -0.002 0.000 0.270 199 N C 0.345 175.849 175.510 -0.010 0.000 1.205 199 N CA -0.665 52.381 53.050 -0.006 0.000 0.974 199 N CB 1.021 39.508 38.487 0.000 0.000 1.197 199 N HN 0.634 nan 8.380 nan 0.000 0.504 200 E N 0.248 120.444 120.200 -0.007 0.000 2.160 200 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 200 E C 0.581 177.176 176.600 -0.008 0.000 0.991 200 E CA 1.190 57.585 56.400 -0.008 0.000 0.810 200 E CB -0.083 29.614 29.700 -0.004 0.000 0.742 200 E HN 0.639 nan 8.360 nan 0.000 0.466 201 D N 0.034 120.431 120.400 -0.005 0.000 2.363 201 D HA -0.139 4.500 4.640 -0.002 0.000 0.226 201 D C 1.272 177.567 176.300 -0.008 0.000 1.020 201 D CA 0.605 54.602 54.000 -0.005 0.000 0.892 201 D CB -0.151 40.649 40.800 -0.001 0.000 0.900 201 D HN 0.186 nan 8.370 nan 0.000 0.531 202 Q N -0.467 119.324 119.800 -0.014 0.000 2.356 202 Q HA 0.113 4.451 4.340 -0.002 0.000 0.205 202 Q C 1.745 177.724 176.000 -0.035 0.000 0.901 202 Q CA 0.034 55.823 55.803 -0.023 0.000 0.938 202 Q CB 0.327 29.049 28.738 -0.027 0.000 1.081 202 Q HN 0.416 nan 8.270 nan 0.000 0.517 203 Q N 0.577 120.359 119.800 -0.030 0.000 2.083 203 Q HA -0.202 4.136 4.340 -0.002 0.000 0.198 203 Q C 1.962 177.943 176.000 -0.032 0.000 0.969 203 Q CA 1.158 56.941 55.803 -0.033 0.000 0.838 203 Q CB -0.008 28.716 28.738 -0.023 0.000 0.900 203 Q HN 0.358 nan 8.270 nan 0.000 0.436 204 Q N 0.675 120.460 119.800 -0.023 0.000 2.061 204 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 204 Q C 2.034 178.017 176.000 -0.029 0.000 0.984 204 Q CA 1.542 57.332 55.803 -0.022 0.000 0.846 204 Q CB -0.176 28.550 28.738 -0.019 0.000 0.902 204 Q HN 0.369 nan 8.270 nan 0.000 0.421 205 A N 0.650 123.452 122.820 -0.031 0.000 1.902 205 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 205 A C 2.057 179.612 177.584 -0.047 0.000 1.181 205 A CA 1.314 53.332 52.037 -0.033 0.000 0.623 205 A CB -0.698 18.286 19.000 -0.027 0.000 0.818 205 A HN 0.466 nan 8.150 nan 0.000 0.443 206 L N -0.802 120.383 121.223 -0.064 0.000 2.093 206 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 206 L C 2.533 179.365 176.870 -0.062 0.000 1.085 206 L CA 0.949 55.738 54.840 -0.085 0.000 0.755 206 L CB -0.431 41.564 42.059 -0.106 0.000 0.904 206 L HN 0.368 nan 8.230 nan 0.000 0.435 207 L N -0.783 120.413 121.223 -0.045 0.000 2.072 207 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 207 L C 2.485 179.340 176.870 -0.023 0.000 1.079 207 L CA 1.078 55.900 54.840 -0.031 0.000 0.752 207 L CB -0.428 41.620 42.059 -0.019 0.000 0.906 207 L HN 0.252 nan 8.230 nan 0.000 0.436 208 E N -0.209 119.976 120.200 -0.024 0.000 2.160 208 E HA -0.313 4.036 4.350 -0.002 0.000 0.195 208 E C 2.100 178.689 176.600 -0.019 0.000 0.991 208 E CA 1.145 57.533 56.400 -0.021 0.000 0.810 208 E CB -0.017 29.668 29.700 -0.026 0.000 0.742 208 E HN 0.327 nan 8.360 nan 0.000 0.466 209 Q N 0.911 120.696 119.800 -0.025 0.000 2.181 209 Q HA -0.160 4.179 4.340 -0.002 0.000 0.205 209 Q C 1.887 177.876 176.000 -0.018 0.000 0.980 209 Q CA 1.415 57.205 55.803 -0.022 0.000 0.862 209 Q CB -0.133 28.582 28.738 -0.037 0.000 0.905 209 Q HN 0.533 nan 8.270 nan 0.000 0.429 210 I N -5.078 115.479 120.570 -0.021 0.000 3.861 210 I HA 0.501 4.670 4.170 -0.002 0.000 0.329 210 I C 0.971 177.083 176.117 -0.008 0.000 1.321 210 I CA 0.527 61.817 61.300 -0.016 0.000 1.126 210 I CB 0.313 38.300 38.000 -0.022 0.000 1.018 210 I HN 0.177 nan 8.210 nan 0.000 0.407 211 G N 1.240 110.036 108.800 -0.006 0.000 2.184 211 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.206 211 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.206 211 G C -0.064 174.840 174.900 0.007 0.000 0.995 211 G CA -0.227 44.873 45.100 0.000 0.000 0.651 211 G HN 0.302 nan 8.290 nan 0.000 0.511 212 L N 0.897 122.124 121.223 0.006 0.000 2.436 212 L HA 0.637 4.976 4.340 -0.002 0.000 0.265 212 L C 0.760 177.644 176.870 0.024 0.000 1.168 212 L CA -0.391 54.462 54.840 0.021 0.000 0.815 212 L CB 0.968 43.038 42.059 0.019 0.000 1.109 212 L HN 0.132 nan 8.230 nan 0.000 0.462 213 I N 2.409 123.015 120.570 0.060 0.000 2.382 213 I HA 0.298 4.467 4.170 -0.002 0.000 0.285 213 I C -0.830 175.354 176.117 0.111 0.000 1.007 213 I CA -0.622 60.704 61.300 0.043 0.000 1.142 213 I CB 1.568 39.620 38.000 0.086 0.000 1.289 213 I HN 0.142 nan 8.210 nan 0.000 0.453 214 V N 6.843 126.757 119.914 -0.000 0.000 2.427 214 V HA 0.451 4.570 4.120 -0.002 0.000 0.286 214 V C -0.343 175.737 176.094 -0.023 0.000 1.034 214 V CA -0.371 61.971 62.300 0.070 0.000 0.893 214 V CB 1.338 33.177 31.823 0.026 0.000 0.982 214 V HN 0.369 nan 8.190 nan 0.000 0.452 215 F N 3.083 123.029 119.950 -0.006 0.000 2.575 215 F HA 0.735 5.260 4.527 -0.003 0.000 0.330 215 F C -1.125 174.672 175.800 -0.005 0.000 1.056 215 F CA -2.026 55.971 58.000 -0.005 0.000 0.964 215 F CB 0.333 39.330 39.000 -0.005 0.000 1.258 215 F HN 0.376 nan 8.300 nan 0.000 0.484 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.165 63.100 0.109 0.000 0.800 216 P CB 0.000 31.749 31.700 0.081 0.000 0.726