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 3igq_1_D DATA FIRST_RESID 4 DATA SEQUENCE MVSPPPPIAD EPLTVNTGIY LIECYSLDDK AETFKVNAFL SLSWKDRRLA DATA SEQUENCE FDPVRSGVRV KTYEPEAIWI PEIRFVNVEN ARDADVVDIS VSPDGTVQYL DATA SEQUENCE ERFSARVLSP LDXXXXXXXS QTLHIYLIVR SVDTRNIVLA VDLEKVGKND DATA SEQUENCE DVFLTGWDIE SFTAVVKXXX XXXXXXLESK LDYQLRISRQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.360 176.300 0.101 0.000 1.140 4 M CA 0.000 55.331 55.300 0.052 0.000 0.988 4 M CB 0.000 32.629 32.600 0.049 0.000 1.302 5 V N 1.627 121.612 119.914 0.118 0.000 3.415 5 V HA 0.123 4.243 4.120 0.000 0.000 0.325 5 V C 1.016 177.250 176.094 0.234 0.000 1.313 5 V CA 0.570 62.986 62.300 0.193 0.000 1.228 5 V CB -0.797 31.111 31.823 0.141 0.000 1.131 5 V HN 0.513 nan 8.190 nan 0.000 0.433 6 S N 0.228 115.990 115.700 0.104 0.000 2.672 6 S HA 0.593 5.064 4.470 0.000 0.000 0.276 6 S C -2.739 171.670 174.600 -0.318 0.000 1.207 6 S CA -1.551 56.629 58.200 -0.033 0.000 1.002 6 S CB 1.250 64.410 63.200 -0.067 0.000 0.998 6 S HN 0.130 nan 8.310 nan 0.000 0.542 7 P HA 0.267 nan 4.420 nan 0.000 0.269 7 P C -2.468 174.449 177.300 -0.639 0.000 1.209 7 P CA -1.123 61.157 63.100 -1.368 0.000 0.776 7 P CB -0.468 30.533 31.700 -1.164 0.000 0.876 8 P HA 0.173 nan 4.420 nan 0.000 0.271 8 P C -2.487 174.711 177.300 -0.170 0.000 1.216 8 P CA -1.581 61.407 63.100 -0.187 0.000 0.776 8 P CB -0.602 31.091 31.700 -0.011 0.000 0.881 9 P HA 0.279 nan 4.420 nan 0.000 0.275 9 P C -2.438 174.831 177.300 -0.051 0.000 1.228 9 P CA -1.604 61.447 63.100 -0.081 0.000 0.786 9 P CB -0.478 31.190 31.700 -0.054 0.000 0.927 10 P HA 0.373 nan 4.420 nan 0.000 0.281 10 P C 0.831 178.122 177.300 -0.015 0.000 1.281 10 P CA -0.515 62.570 63.100 -0.025 0.000 0.811 10 P CB 1.324 33.007 31.700 -0.028 0.000 1.154 11 I N -0.370 120.196 120.570 -0.006 0.000 2.296 11 I HA 0.195 4.365 4.170 0.000 0.000 0.242 11 I C 0.845 176.958 176.117 -0.007 0.000 1.087 11 I CA 1.365 62.662 61.300 -0.004 0.000 1.393 11 I CB -0.306 37.694 38.000 0.000 0.000 1.093 11 I HN 0.551 nan 8.210 nan 0.000 0.421 12 A N 0.645 123.461 122.820 -0.007 0.000 2.433 12 A HA -0.070 4.250 4.320 0.000 0.000 0.685 12 A C -1.005 176.574 177.584 -0.007 0.000 0.141 12 A CA -0.624 51.407 52.037 -0.010 0.000 0.037 12 A CB -1.057 17.935 19.000 -0.014 0.000 3.967 12 A HN 0.284 nan 8.150 nan 0.000 0.547 13 D N 1.607 122.003 120.400 -0.008 0.000 3.071 13 D HA 0.319 4.959 4.640 0.000 0.000 0.259 13 D C 0.586 176.880 176.300 -0.010 0.000 1.331 13 D CA 0.419 54.412 54.000 -0.012 0.000 0.861 13 D CB 0.453 41.245 40.800 -0.013 0.000 1.059 13 D HN 0.620 nan 8.370 nan 0.000 0.486 14 E N 1.235 121.432 120.200 -0.006 0.000 2.383 14 E HA 0.147 4.497 4.350 0.000 0.000 0.264 14 E C -2.370 174.229 176.600 -0.002 0.000 1.050 14 E CA -1.630 54.769 56.400 -0.000 0.000 0.896 14 E CB 0.411 30.116 29.700 0.007 0.000 0.982 14 E HN 0.014 nan 8.360 nan 0.000 0.424 15 P HA 0.110 nan 4.420 nan 0.000 0.277 15 P C -0.235 177.076 177.300 0.018 0.000 1.240 15 P CA -0.712 62.390 63.100 0.003 0.000 0.798 15 P CB 0.556 32.260 31.700 0.007 0.000 0.979 16 L N 2.869 124.100 121.223 0.014 0.000 2.565 16 L HA 0.134 4.475 4.340 0.000 0.000 0.275 16 L C -0.073 176.848 176.870 0.085 0.000 1.137 16 L CA 0.803 55.674 54.840 0.051 0.000 0.915 16 L CB -0.910 41.155 42.059 0.010 0.000 1.232 16 L HN 0.293 nan 8.230 nan 0.000 0.473 17 T N 4.836 119.456 114.554 0.111 0.000 2.794 17 T HA 0.375 4.725 4.350 0.000 0.000 0.296 17 T C -0.157 174.658 174.700 0.192 0.000 0.949 17 T CA -0.297 61.875 62.100 0.119 0.000 1.101 17 T CB 0.805 69.733 68.868 0.101 0.000 0.905 17 T HN 0.345 nan 8.240 nan 0.000 0.516 18 V N 5.719 125.734 119.914 0.169 0.000 2.350 18 V HA 0.293 4.413 4.120 0.000 0.000 0.285 18 V C 0.178 176.384 176.094 0.187 0.000 1.014 18 V CA -1.132 61.301 62.300 0.221 0.000 0.831 18 V CB 1.076 32.977 31.823 0.129 0.000 1.000 18 V HN 0.788 nan 8.190 nan 0.000 0.433 19 N N 3.279 122.110 118.700 0.217 0.000 2.514 19 N HA 0.426 5.166 4.740 0.000 0.000 0.277 19 N C 0.137 175.771 175.510 0.207 0.000 1.126 19 N CA -0.033 53.122 53.050 0.176 0.000 0.978 19 N CB 2.063 40.639 38.487 0.148 0.000 1.106 19 N HN 0.808 nan 8.380 nan 0.000 0.461 20 T N -1.736 112.937 114.554 0.198 0.000 2.907 20 T HA 0.798 5.148 4.350 0.000 0.000 0.292 20 T C -0.024 174.845 174.700 0.283 0.000 1.043 20 T CA -0.936 61.311 62.100 0.245 0.000 1.003 20 T CB 2.065 71.088 68.868 0.257 0.000 1.084 20 T HN 0.424 nan 8.240 nan 0.000 0.483 21 G N 1.013 109.994 108.800 0.303 0.000 2.706 21 G HA2 0.678 4.638 3.960 0.000 0.000 0.297 21 G HA3 0.678 4.638 3.960 0.000 0.000 0.297 21 G C -1.614 173.470 174.900 0.307 0.000 1.403 21 G CA -0.908 44.387 45.100 0.324 0.000 0.954 21 G HN 0.916 nan 8.290 nan 0.000 0.500 22 I N 0.949 121.710 120.570 0.317 0.000 2.499 22 I HA 0.276 4.446 4.170 0.000 0.000 0.288 22 I C -1.577 174.853 176.117 0.522 0.000 1.048 22 I CA -0.828 60.676 61.300 0.340 0.000 1.062 22 I CB 2.544 40.597 38.000 0.088 0.000 1.238 22 I HN 0.541 nan 8.210 nan 0.000 0.426 23 Y N 7.240 127.765 120.300 0.375 0.000 2.402 23 Y HA 0.491 5.041 4.550 0.000 0.000 0.332 23 Y C -0.541 175.487 175.900 0.213 0.000 0.960 23 Y CA -0.595 57.709 58.100 0.340 0.000 1.228 23 Y CB 0.904 39.568 38.460 0.341 0.000 1.120 23 Y HN 0.380 nan 8.280 nan 0.000 0.491 24 L N 7.730 128.847 121.223 -0.177 0.000 2.462 24 L HA 0.094 4.435 4.340 0.000 0.000 0.272 24 L C 0.806 177.599 176.870 -0.128 0.000 1.166 24 L CA 0.424 55.142 54.840 -0.204 0.000 0.880 24 L CB 0.700 42.532 42.059 -0.380 0.000 1.142 24 L HN 0.799 nan 8.230 nan 0.000 0.473 25 I N 1.228 121.765 120.570 -0.055 0.000 2.512 25 I HA 0.056 4.226 4.170 0.000 0.000 0.247 25 I C 0.552 176.648 176.117 -0.036 0.000 1.094 25 I CA 0.726 62.025 61.300 -0.002 0.000 1.427 25 I CB 0.381 38.323 38.000 -0.098 0.000 1.149 25 I HN 0.596 nan 8.210 nan 0.000 0.438 26 E N -0.850 119.324 120.200 -0.043 0.000 2.352 26 E HA 0.393 4.744 4.350 0.000 0.000 0.280 26 E C -1.795 174.883 176.600 0.129 0.000 0.930 26 E CA -0.530 55.870 56.400 0.001 0.000 0.765 26 E CB 1.651 31.303 29.700 -0.079 0.000 1.219 26 E HN 0.047 nan 8.360 nan 0.000 0.434 27 C N 3.689 123.059 119.300 0.116 0.000 2.435 27 C HA 0.957 5.417 4.460 0.000 0.000 0.333 27 C C -1.166 173.889 174.990 0.107 0.000 1.202 27 C CA -0.497 58.594 59.018 0.123 0.000 1.830 27 C CB -0.258 27.468 27.740 -0.024 0.000 2.326 27 C HN 0.697 nan 8.230 nan 0.000 0.507 28 Y N -0.976 119.240 120.300 -0.140 0.000 2.741 28 Y HA 0.628 5.178 4.550 0.000 0.000 0.339 28 Y C 0.140 176.001 175.900 -0.064 0.000 1.226 28 Y CA -0.621 57.397 58.100 -0.137 0.000 1.072 28 Y CB 0.204 38.612 38.460 -0.087 0.000 1.331 28 Y HN 0.838 nan 8.280 nan 0.000 0.453 29 S N 0.513 116.205 115.700 -0.013 0.000 3.749 29 S HA -0.198 4.272 4.470 0.000 0.000 0.348 29 S C -0.478 174.082 174.600 -0.067 0.000 1.045 29 S CA 0.282 58.449 58.200 -0.054 0.000 1.051 29 S CB -1.326 61.809 63.200 -0.107 0.000 0.898 29 S HN 1.158 nan 8.310 nan 0.000 0.472 30 L N 3.050 124.243 121.223 -0.049 0.000 2.601 30 L HA 0.234 4.574 4.340 0.000 0.000 0.277 30 L C 0.754 177.635 176.870 0.017 0.000 1.219 30 L CA 1.129 55.968 54.840 -0.000 0.000 0.915 30 L CB 0.180 42.211 42.059 -0.047 0.000 1.160 30 L HN 0.570 nan 8.230 nan 0.000 0.494 31 D N 2.249 122.670 120.400 0.034 0.000 2.398 31 D HA 0.041 4.681 4.640 0.000 0.000 0.247 31 D C 0.567 176.886 176.300 0.033 0.000 1.227 31 D CA -0.292 53.723 54.000 0.024 0.000 0.980 31 D CB 0.396 41.207 40.800 0.018 0.000 1.106 31 D HN 0.525 nan 8.370 nan 0.000 0.493 32 D N -0.625 119.792 120.400 0.028 0.000 2.221 32 D HA -0.131 4.509 4.640 0.000 0.000 0.204 32 D C 1.111 177.434 176.300 0.039 0.000 0.982 32 D CA 1.227 55.247 54.000 0.033 0.000 0.857 32 D CB -0.016 40.799 40.800 0.026 0.000 0.934 32 D HN 0.457 nan 8.370 nan 0.000 0.475 33 K N -0.431 119.992 120.400 0.038 0.000 2.374 33 K HA 0.386 4.706 4.320 0.000 0.000 0.196 33 K C 0.479 177.109 176.600 0.049 0.000 1.023 33 K CA 0.443 56.755 56.287 0.041 0.000 1.103 33 K CB 0.768 33.289 32.500 0.034 0.000 0.848 33 K HN -0.020 nan 8.250 nan 0.000 0.528 34 A N 1.441 124.293 122.820 0.053 0.000 2.791 34 A HA -0.280 4.040 4.320 0.000 0.000 0.292 34 A C 0.779 178.403 177.584 0.067 0.000 1.487 34 A CA 1.331 53.401 52.037 0.054 0.000 0.760 34 A CB -2.025 17.002 19.000 0.045 0.000 1.031 34 A HN 0.552 nan 8.150 nan 0.000 0.503 35 E N -0.890 119.355 120.200 0.075 0.000 2.244 35 E HA 0.137 4.487 4.350 0.000 0.000 0.196 35 E C 1.015 177.677 176.600 0.104 0.000 0.939 35 E CA 0.994 57.440 56.400 0.076 0.000 0.884 35 E CB 0.383 30.110 29.700 0.046 0.000 0.850 35 E HN 1.083 nan 8.360 nan 0.000 0.481 36 T N -1.061 113.555 114.554 0.104 0.000 2.896 36 T HA 0.615 4.965 4.350 0.000 0.000 0.297 36 T C -0.945 173.847 174.700 0.153 0.000 1.108 36 T CA -1.008 61.121 62.100 0.048 0.000 1.004 36 T CB 1.556 70.397 68.868 -0.046 0.000 1.159 36 T HN 0.088 nan 8.240 nan 0.000 0.499 37 F N -1.601 118.311 119.950 -0.062 0.000 2.693 37 F HA 0.744 5.271 4.527 0.000 0.000 0.309 37 F C -1.026 174.658 175.800 -0.193 0.000 1.129 37 F CA -1.397 56.518 58.000 -0.141 0.000 0.948 37 F CB 1.304 40.239 39.000 -0.110 0.000 1.315 37 F HN 0.601 nan 8.300 nan 0.000 0.447 38 K N 1.641 121.888 120.400 -0.256 0.000 2.118 38 K HA 0.732 5.052 4.320 0.000 0.000 0.267 38 K C -1.305 175.142 176.600 -0.255 0.000 0.991 38 K CA -0.977 55.033 56.287 -0.463 0.000 0.916 38 K CB 2.303 34.226 32.500 -0.961 0.000 1.041 38 K HN 0.553 nan 8.250 nan 0.000 0.455 39 V N 2.654 122.519 119.914 -0.081 0.000 2.588 39 V HA 0.226 4.346 4.120 0.000 0.000 0.304 39 V C -0.428 175.691 176.094 0.043 0.000 1.042 39 V CA -0.993 61.356 62.300 0.081 0.000 0.877 39 V CB 1.780 33.694 31.823 0.153 0.000 0.996 39 V HN 0.774 nan 8.190 nan 0.000 0.425 40 N N 2.824 121.547 118.700 0.040 0.000 2.372 40 N HA 0.813 5.553 4.740 0.000 0.000 0.291 40 N C -0.837 174.459 175.510 -0.356 0.000 1.024 40 N CA 0.037 52.993 53.050 -0.157 0.000 0.873 40 N CB 2.184 40.636 38.487 -0.057 0.000 1.206 40 N HN 0.918 nan 8.380 nan 0.000 0.486 41 A N 2.418 124.824 122.820 -0.690 0.000 2.586 41 A HA 0.598 4.918 4.320 0.000 0.000 0.290 41 A C -1.827 175.391 177.584 -0.610 0.000 1.086 41 A CA -0.605 51.069 52.037 -0.605 0.000 0.665 41 A CB 0.645 19.347 19.000 -0.498 0.000 1.279 41 A HN 0.494 nan 8.150 nan 0.000 0.423 42 F N -0.007 119.951 119.950 0.013 0.000 2.385 42 F HA 0.635 5.163 4.527 0.000 0.000 0.336 42 F C 0.109 176.101 175.800 0.318 0.000 1.100 42 F CA -0.463 57.621 58.000 0.141 0.000 1.116 42 F CB 1.742 40.829 39.000 0.145 0.000 1.166 42 F HN 0.434 nan 8.300 nan 0.000 0.511 43 L N 2.159 123.742 121.223 0.600 0.000 2.333 43 L HA 0.572 4.912 4.340 0.000 0.000 0.280 43 L C -0.566 176.567 176.870 0.439 0.000 1.004 43 L CA 0.034 55.194 54.840 0.534 0.000 0.820 43 L CB 1.461 43.851 42.059 0.552 0.000 1.247 43 L HN 0.461 nan 8.230 nan 0.000 0.416 44 S N 5.365 121.288 115.700 0.372 0.000 2.475 44 S HA 0.806 5.276 4.470 0.000 0.000 0.298 44 S C -0.720 174.103 174.600 0.371 0.000 1.119 44 S CA -0.487 57.913 58.200 0.333 0.000 1.085 44 S CB 0.960 64.304 63.200 0.240 0.000 1.028 44 S HN 0.557 nan 8.310 nan 0.000 0.489 45 L N 1.931 123.430 121.223 0.460 0.000 2.401 45 L HA 0.712 5.052 4.340 0.000 0.000 0.266 45 L C -0.331 176.810 176.870 0.451 0.000 0.991 45 L CA -0.528 54.582 54.840 0.450 0.000 0.818 45 L CB 2.250 44.568 42.059 0.432 0.000 1.321 45 L HN 0.550 nan 8.230 nan 0.000 0.413 46 S N 1.531 117.486 115.700 0.426 0.000 2.575 46 S HA 0.812 5.282 4.470 0.000 0.000 0.278 46 S C -1.955 172.874 174.600 0.381 0.000 1.139 46 S CA -0.464 57.868 58.200 0.220 0.000 0.954 46 S CB 1.138 64.414 63.200 0.127 0.000 1.054 46 S HN 0.584 nan 8.310 nan 0.000 0.483 47 W N 2.720 124.084 121.300 0.106 0.000 3.059 47 W HA 0.703 5.364 4.660 0.001 0.000 0.329 47 W C -1.731 174.849 176.519 0.102 0.000 1.246 47 W CA -0.972 56.439 57.345 0.111 0.000 1.190 47 W CB 0.368 29.924 29.460 0.160 0.000 1.423 47 W HN 0.605 nan 8.180 nan 0.000 0.571 48 K N 1.734 122.244 120.400 0.184 0.000 2.172 48 K HA 0.363 4.683 4.320 0.000 0.000 0.276 48 K C -1.292 175.423 176.600 0.191 0.000 1.013 48 K CA -0.148 56.185 56.287 0.077 0.000 0.913 48 K CB 1.082 33.631 32.500 0.081 0.000 1.055 48 K HN 0.451 nan 8.250 nan 0.000 0.461 49 D N 3.434 123.889 120.400 0.091 0.000 2.358 49 D HA 0.108 4.748 4.640 0.000 0.000 0.253 49 D C 0.568 176.911 176.300 0.071 0.000 1.288 49 D CA -0.427 53.659 54.000 0.143 0.000 0.950 49 D CB 0.712 41.654 40.800 0.237 0.000 1.197 49 D HN 0.736 nan 8.370 nan 0.000 0.550 50 R N 2.907 123.442 120.500 0.058 0.000 2.200 50 R HA -0.076 4.264 4.340 0.000 0.000 0.234 50 R C 0.918 177.249 176.300 0.051 0.000 1.127 50 R CA 0.703 56.828 56.100 0.042 0.000 0.989 50 R CB -0.110 30.207 30.300 0.028 0.000 0.869 50 R HN 0.205 nan 8.270 nan 0.000 0.459 51 R N 0.636 121.168 120.500 0.054 0.000 2.237 51 R HA 0.049 4.389 4.340 0.000 0.000 0.219 51 R C 1.655 178.004 176.300 0.082 0.000 1.080 51 R CA 0.866 57.001 56.100 0.058 0.000 0.995 51 R CB -0.104 30.224 30.300 0.047 0.000 0.875 51 R HN 0.300 nan 8.270 nan 0.000 0.462 52 L N 0.052 121.330 121.223 0.093 0.000 2.640 52 L HA 0.286 4.626 4.340 0.000 0.000 0.230 52 L C 0.714 177.734 176.870 0.251 0.000 1.123 52 L CA -0.579 54.345 54.840 0.140 0.000 0.900 52 L CB 0.182 42.276 42.059 0.058 0.000 1.146 52 L HN 0.038 nan 8.230 nan 0.000 0.484 53 A N 1.290 124.210 122.820 0.166 0.000 2.445 53 A HA 0.406 4.726 4.320 0.000 0.000 0.242 53 A C -0.456 177.268 177.584 0.233 0.000 1.075 53 A CA 0.201 52.318 52.037 0.133 0.000 0.777 53 A CB -0.097 18.922 19.000 0.031 0.000 1.013 53 A HN 0.291 nan 8.150 nan 0.000 0.493 54 F N -0.458 119.512 119.950 0.033 0.000 2.654 54 F HA 0.590 5.117 4.527 0.000 0.000 0.308 54 F C -1.014 174.798 175.800 0.021 0.000 1.108 54 F CA -1.607 56.412 58.000 0.032 0.000 0.957 54 F CB 1.317 40.343 39.000 0.044 0.000 1.309 54 F HN 0.413 nan 8.300 nan 0.000 0.446 55 D N 3.745 124.229 120.400 0.139 0.000 2.347 55 D HA 0.346 4.986 4.640 0.000 0.000 0.235 55 D C -1.832 174.550 176.300 0.136 0.000 1.149 55 D CA -2.544 51.478 54.000 0.037 0.000 0.850 55 D CB 1.837 42.673 40.800 0.059 0.000 1.061 55 D HN 0.340 nan 8.370 nan 0.000 0.487 56 P HA -0.080 nan 4.420 nan 0.000 0.229 56 P C 1.452 178.821 177.300 0.116 0.000 1.160 56 P CA 0.219 63.409 63.100 0.150 0.000 0.777 56 P CB 0.499 32.210 31.700 0.019 0.000 0.814 57 V N 1.415 121.368 119.914 0.065 0.000 2.216 57 V HA -0.217 3.903 4.120 0.000 0.000 0.242 57 V C 2.687 178.819 176.094 0.064 0.000 1.042 57 V CA 1.906 64.237 62.300 0.052 0.000 0.991 57 V CB -1.446 30.396 31.823 0.031 0.000 0.633 57 V HN 0.001 nan 8.190 nan 0.000 0.449 58 R N 0.647 121.186 120.500 0.066 0.000 2.103 58 R HA -0.155 4.185 4.340 0.000 0.000 0.242 58 R C 2.494 178.834 176.300 0.066 0.000 1.142 58 R CA 1.864 58.000 56.100 0.059 0.000 0.960 58 R CB -0.664 29.670 30.300 0.057 0.000 0.858 58 R HN 0.505 nan 8.270 nan 0.000 0.439 59 S N -0.642 115.124 115.700 0.110 0.000 2.442 59 S HA -0.025 4.446 4.470 0.000 0.000 0.236 59 S C 1.365 175.985 174.600 0.032 0.000 1.007 59 S CA 1.001 59.246 58.200 0.075 0.000 0.965 59 S CB 0.002 63.269 63.200 0.112 0.000 0.773 59 S HN 0.706 nan 8.310 nan 0.000 0.504 60 G N 0.961 109.794 108.800 0.055 0.000 2.176 60 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 60 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 60 G C 0.051 174.964 174.900 0.022 0.000 1.024 60 G CA 0.389 45.507 45.100 0.030 0.000 0.755 60 G HN 1.313 nan 8.290 nan 0.000 0.507 61 V N -5.346 114.601 119.914 0.055 0.000 3.216 61 V HA 0.807 4.927 4.120 0.000 0.000 0.302 61 V C 0.592 176.795 176.094 0.181 0.000 1.286 61 V CA -0.600 61.731 62.300 0.051 0.000 1.048 61 V CB 1.643 33.437 31.823 -0.048 0.000 1.081 61 V HN 0.076 nan 8.190 nan 0.000 0.442 62 R N 0.355 120.953 120.500 0.164 0.000 2.344 62 R HA 0.651 4.991 4.340 0.000 0.000 0.209 62 R C -0.600 175.880 176.300 0.300 0.000 0.886 62 R CA 0.491 56.714 56.100 0.205 0.000 1.040 62 R CB 1.380 31.736 30.300 0.093 0.000 1.114 62 R HN 0.647 nan 8.270 nan 0.000 0.547 63 V N 1.345 121.409 119.914 0.250 0.000 2.851 63 V HA 0.273 4.393 4.120 0.000 0.000 0.307 63 V C -1.022 175.100 176.094 0.046 0.000 1.129 63 V CA -0.962 61.478 62.300 0.232 0.000 0.932 63 V CB 2.407 34.295 31.823 0.108 0.000 1.024 63 V HN 0.027 nan 8.190 nan 0.000 0.426 64 K N 1.762 122.153 120.400 -0.016 0.000 2.123 64 K HA 0.739 5.060 4.320 0.000 0.000 0.259 64 K C -0.607 175.938 176.600 -0.092 0.000 0.960 64 K CA -0.596 55.570 56.287 -0.203 0.000 0.872 64 K CB 1.996 34.257 32.500 -0.398 0.000 1.079 64 K HN 0.656 nan 8.250 nan 0.000 0.440 65 T N 1.814 116.236 114.554 -0.220 0.000 2.824 65 T HA 0.453 4.803 4.350 0.000 0.000 0.280 65 T C -1.151 173.388 174.700 -0.269 0.000 0.995 65 T CA -0.467 61.561 62.100 -0.120 0.000 1.009 65 T CB 0.355 69.171 68.868 -0.087 0.000 0.955 65 T HN 0.299 nan 8.240 nan 0.000 0.452 66 Y N 0.557 120.863 120.300 0.011 0.000 2.605 66 Y HA 0.578 5.129 4.550 0.000 0.000 0.343 66 Y C 0.150 176.079 175.900 0.048 0.000 1.036 66 Y CA -1.205 56.914 58.100 0.032 0.000 1.065 66 Y CB 1.751 40.247 38.460 0.060 0.000 1.288 66 Y HN 0.465 nan 8.280 nan 0.000 0.481 67 E N 2.590 122.930 120.200 0.234 0.000 2.204 67 E HA 0.372 4.722 4.350 0.000 0.000 0.276 67 E C -2.013 174.696 176.600 0.181 0.000 0.974 67 E CA -2.560 53.933 56.400 0.156 0.000 0.815 67 E CB 1.328 31.090 29.700 0.102 0.000 1.119 67 E HN 0.154 nan 8.360 nan 0.000 0.393 68 P HA -0.168 nan 4.420 nan 0.000 0.218 68 P C -0.057 177.310 177.300 0.113 0.000 1.146 68 P CA 1.198 64.394 63.100 0.161 0.000 0.813 68 P CB 0.345 32.139 31.700 0.157 0.000 0.778 69 E N -0.070 120.191 120.200 0.101 0.000 2.274 69 E HA 0.011 4.361 4.350 0.000 0.000 0.194 69 E C 2.017 178.675 176.600 0.097 0.000 0.996 69 E CA 1.053 57.501 56.400 0.080 0.000 0.840 69 E CB -0.845 28.895 29.700 0.066 0.000 0.772 69 E HN 0.219 nan 8.360 nan 0.000 0.491 70 A N 0.825 123.725 122.820 0.133 0.000 2.218 70 A HA 0.251 4.571 4.320 0.000 0.000 0.209 70 A C 0.913 178.570 177.584 0.123 0.000 1.168 70 A CA 0.151 52.282 52.037 0.157 0.000 0.804 70 A CB -0.484 18.669 19.000 0.255 0.000 0.834 70 A HN 0.350 nan 8.150 nan 0.000 0.482 71 I N -7.507 113.124 120.570 0.101 0.000 3.095 71 I HA 0.632 4.802 4.170 0.000 0.000 0.310 71 I C -0.711 175.502 176.117 0.160 0.000 1.196 71 I CA -1.437 59.915 61.300 0.088 0.000 0.985 71 I CB 1.211 39.193 38.000 -0.031 0.000 1.250 71 I HN 0.136 nan 8.210 nan 0.000 0.446 72 W N 5.044 126.375 121.300 0.052 0.000 2.253 72 W HA 0.663 5.323 4.660 0.000 0.000 0.322 72 W C -1.274 175.255 176.519 0.016 0.000 1.342 72 W CA -0.022 57.333 57.345 0.016 0.000 1.218 72 W CB 0.611 30.064 29.460 -0.013 0.000 1.205 72 W HN 0.359 nan 8.180 nan 0.000 0.551 73 I N 9.094 128.987 120.570 -1.127 0.000 2.533 73 I HA 0.246 4.416 4.170 0.000 0.000 0.290 73 I C -1.753 173.202 176.117 -1.936 0.000 1.056 73 I CA -2.458 58.082 61.300 -1.267 0.000 1.057 73 I CB 2.126 39.778 38.000 -0.579 0.000 1.240 73 I HN 0.245 nan 8.210 nan 0.000 0.423 74 P HA 0.037 nan 4.420 nan 0.000 0.266 74 P C -0.947 175.922 177.300 -0.719 0.000 1.195 74 P CA 0.054 62.402 63.100 -1.253 0.000 0.768 74 P CB 0.491 31.690 31.700 -0.835 0.000 0.838 75 E N 2.686 122.623 120.200 -0.439 0.000 2.089 75 E HA 0.303 4.654 4.350 0.000 0.000 0.284 75 E C -0.103 176.401 176.600 -0.160 0.000 1.023 75 E CA -0.574 55.666 56.400 -0.266 0.000 0.819 75 E CB 0.575 30.169 29.700 -0.176 0.000 1.076 75 E HN 0.328 nan 8.360 nan 0.000 0.396 76 I N 3.351 123.845 120.570 -0.126 0.000 2.392 76 I HA 0.331 4.501 4.170 0.000 0.000 0.295 76 I C 0.199 176.344 176.117 0.047 0.000 0.985 76 I CA -0.759 60.526 61.300 -0.025 0.000 1.221 76 I CB 1.083 39.094 38.000 0.019 0.000 1.366 76 I HN 0.328 nan 8.210 nan 0.000 0.467 77 R N 5.247 125.800 120.500 0.088 0.000 2.513 77 R HA 0.424 4.764 4.340 0.000 0.000 0.301 77 R C -1.097 175.353 176.300 0.250 0.000 0.968 77 R CA -0.865 55.316 56.100 0.134 0.000 0.872 77 R CB 1.450 31.784 30.300 0.057 0.000 1.177 77 R HN 0.202 nan 8.270 nan 0.000 0.444 78 F N 1.870 121.776 119.950 -0.075 0.000 2.504 78 F HA 0.040 4.567 4.527 0.000 0.000 0.369 78 F C 1.818 177.617 175.800 -0.002 0.000 1.082 78 F CA -0.455 57.519 58.000 -0.045 0.000 1.216 78 F CB 0.291 39.230 39.000 -0.101 0.000 1.108 78 F HN 0.201 nan 8.300 nan 0.000 0.554 79 V N 2.135 122.150 119.914 0.169 0.000 2.302 79 V HA -0.183 3.938 4.120 0.000 0.000 0.243 79 V C 1.316 177.487 176.094 0.128 0.000 1.036 79 V CA 1.456 63.830 62.300 0.123 0.000 1.020 79 V CB -0.429 31.452 31.823 0.096 0.000 0.657 79 V HN 0.784 nan 8.190 nan 0.000 0.453 80 N N 1.881 120.688 118.700 0.179 0.000 3.271 80 N HA 0.213 4.954 4.740 0.000 0.000 0.303 80 N C -0.645 174.914 175.510 0.081 0.000 1.415 80 N CA 0.024 53.156 53.050 0.137 0.000 1.159 80 N CB 0.699 39.310 38.487 0.207 0.000 1.432 80 N HN 0.404 nan 8.380 nan 0.000 0.521 81 V N -3.332 116.622 119.914 0.066 0.000 2.823 81 V HA 0.432 4.552 4.120 0.000 0.000 0.312 81 V C 1.280 177.368 176.094 -0.008 0.000 1.072 81 V CA -0.953 61.358 62.300 0.018 0.000 0.937 81 V CB 2.206 34.049 31.823 0.034 0.000 1.013 81 V HN 0.277 nan 8.190 nan 0.000 0.430 82 E N 2.461 122.638 120.200 -0.038 0.000 2.023 82 E HA -0.142 4.208 4.350 0.000 0.000 0.196 82 E C 0.341 176.925 176.600 -0.028 0.000 1.003 82 E CA 1.683 58.063 56.400 -0.033 0.000 0.809 82 E CB 0.179 29.853 29.700 -0.045 0.000 0.755 82 E HN 0.856 nan 8.360 nan 0.000 0.449 83 N N -0.986 117.691 118.700 -0.038 0.000 2.328 83 N HA 0.325 5.065 4.740 0.000 0.000 0.299 83 N C -1.170 174.305 175.510 -0.057 0.000 1.179 83 N CA -0.061 52.966 53.050 -0.039 0.000 0.793 83 N CB 1.605 40.069 38.487 -0.038 0.000 1.366 83 N HN 0.196 nan 8.380 nan 0.000 0.493 84 A N 1.200 123.986 122.820 -0.057 0.000 2.616 84 A HA -0.079 4.241 4.320 0.000 0.000 0.234 84 A C 0.908 178.410 177.584 -0.136 0.000 1.024 84 A CA 0.234 52.217 52.037 -0.089 0.000 0.758 84 A CB -0.267 18.692 19.000 -0.068 0.000 0.939 84 A HN 0.720 nan 8.150 nan 0.000 0.510 85 R N 1.600 121.946 120.500 -0.256 0.000 2.817 85 R HA 0.105 4.446 4.340 0.000 0.000 0.264 85 R C -0.754 175.460 176.300 -0.145 0.000 1.009 85 R CA 0.371 56.300 56.100 -0.285 0.000 1.133 85 R CB 0.210 30.118 30.300 -0.653 0.000 1.013 85 R HN 0.619 nan 8.270 nan 0.000 0.453 86 D N 0.858 121.218 120.400 -0.067 0.000 2.373 86 D HA 0.403 5.043 4.640 0.000 0.000 0.227 86 D C -1.318 174.992 176.300 0.016 0.000 1.091 86 D CA -0.294 53.692 54.000 -0.024 0.000 0.840 86 D CB 1.266 42.061 40.800 -0.009 0.000 1.060 86 D HN 0.710 nan 8.370 nan 0.000 0.502 87 A N 3.802 126.631 122.820 0.016 0.000 2.365 87 A HA 0.596 4.916 4.320 0.000 0.000 0.318 87 A C -1.000 176.616 177.584 0.054 0.000 1.091 87 A CA -0.849 51.225 52.037 0.062 0.000 0.763 87 A CB 1.240 20.281 19.000 0.068 0.000 1.248 87 A HN 0.556 nan 8.150 nan 0.000 0.442 88 D N 1.751 122.185 120.400 0.057 0.000 2.492 88 D HA 0.347 4.987 4.640 0.000 0.000 0.248 88 D C -0.413 175.912 176.300 0.041 0.000 1.101 88 D CA -0.165 53.861 54.000 0.043 0.000 0.840 88 D CB 2.041 42.856 40.800 0.025 0.000 1.209 88 D HN 0.228 nan 8.370 nan 0.000 0.524 89 V N 2.651 122.582 119.914 0.028 0.000 2.540 89 V HA -0.044 4.076 4.120 0.000 0.000 0.297 89 V C 1.489 177.558 176.094 -0.042 0.000 1.024 89 V CA 0.120 62.392 62.300 -0.048 0.000 1.105 89 V CB 1.234 33.050 31.823 -0.011 0.000 0.938 89 V HN 0.420 nan 8.190 nan 0.000 0.482 90 V N 3.160 123.030 119.914 -0.073 0.000 2.581 90 V HA 0.163 4.283 4.120 0.000 0.000 0.240 90 V C 0.448 176.508 176.094 -0.056 0.000 1.054 90 V CA 1.137 63.424 62.300 -0.022 0.000 1.076 90 V CB 0.219 32.070 31.823 0.046 0.000 0.748 90 V HN 1.028 nan 8.190 nan 0.000 0.474 91 D N -1.264 119.068 120.400 -0.113 0.000 2.977 91 D HA 0.468 5.108 4.640 0.000 0.000 0.220 91 D C -1.329 174.922 176.300 -0.081 0.000 1.267 91 D CA -0.256 53.698 54.000 -0.077 0.000 0.884 91 D CB 1.472 42.230 40.800 -0.071 0.000 1.667 91 D HN 0.123 nan 8.370 nan 0.000 0.536 92 I N 3.072 123.648 120.570 0.010 0.000 2.411 92 I HA 0.414 4.585 4.170 0.000 0.000 0.284 92 I C -0.495 175.686 176.117 0.106 0.000 1.012 92 I CA -0.603 60.753 61.300 0.093 0.000 1.119 92 I CB 1.628 39.748 38.000 0.201 0.000 1.261 92 I HN 0.371 nan 8.210 nan 0.000 0.448 93 S N 5.442 121.186 115.700 0.073 0.000 2.548 93 S HA 0.828 5.298 4.470 0.000 0.000 0.286 93 S C -0.900 173.750 174.600 0.083 0.000 1.098 93 S CA -0.691 57.560 58.200 0.084 0.000 0.930 93 S CB 2.357 65.581 63.200 0.039 0.000 1.070 93 S HN 0.226 nan 8.310 nan 0.000 0.480 94 V N 2.293 122.304 119.914 0.162 0.000 2.604 94 V HA 0.578 4.698 4.120 0.000 0.000 0.305 94 V C 0.252 176.508 176.094 0.271 0.000 1.043 94 V CA -0.621 61.785 62.300 0.178 0.000 0.888 94 V CB 1.830 33.819 31.823 0.277 0.000 0.995 94 V HN 1.032 nan 8.190 nan 0.000 0.429 95 S N 4.985 120.775 115.700 0.151 0.000 2.669 95 S HA 0.331 4.802 4.470 0.000 0.000 0.270 95 S C -1.686 172.866 174.600 -0.081 0.000 1.225 95 S CA -0.912 57.334 58.200 0.076 0.000 0.991 95 S CB 1.426 64.612 63.200 -0.024 0.000 0.987 95 S HN 0.615 nan 8.310 nan 0.000 0.552 96 P HA -0.135 nan 4.420 nan 0.000 0.218 96 P C 0.798 177.814 177.300 -0.474 0.000 1.148 96 P CA 1.057 63.511 63.100 -1.077 0.000 0.822 96 P CB -0.061 31.186 31.700 -0.754 0.000 0.784 97 D N -1.754 118.503 120.400 -0.239 0.000 2.363 97 D HA 0.028 4.668 4.640 0.000 0.000 0.226 97 D C 1.367 177.630 176.300 -0.062 0.000 1.020 97 D CA 0.890 54.816 54.000 -0.123 0.000 0.892 97 D CB -0.956 39.792 40.800 -0.085 0.000 0.900 97 D HN 0.242 nan 8.370 nan 0.000 0.531 98 G N -0.725 108.053 108.800 -0.038 0.000 2.159 98 G HA2 -0.233 3.727 3.960 0.000 0.000 0.227 98 G HA3 -0.233 3.727 3.960 0.000 0.000 0.227 98 G C 0.247 175.117 174.900 -0.049 0.000 0.986 98 G CA 0.118 45.223 45.100 0.009 0.000 0.651 98 G HN 0.412 nan 8.290 nan 0.000 0.523 99 T N 1.632 116.144 114.554 -0.070 0.000 2.769 99 T HA 0.443 4.793 4.350 0.000 0.000 0.293 99 T C 0.669 175.238 174.700 -0.218 0.000 0.931 99 T CA 0.095 62.114 62.100 -0.136 0.000 1.139 99 T CB 1.823 70.641 68.868 -0.084 0.000 0.881 99 T HN 0.475 nan 8.240 nan 0.000 0.532 100 V N 5.228 124.844 119.914 -0.495 0.000 2.465 100 V HA 0.265 4.385 4.120 0.000 0.000 0.279 100 V C 0.331 176.099 176.094 -0.543 0.000 1.045 100 V CA -0.646 61.279 62.300 -0.625 0.000 0.938 100 V CB 1.215 32.313 31.823 -1.208 0.000 0.986 100 V HN 0.788 nan 8.190 nan 0.000 0.467 101 Q N 3.487 123.143 119.800 -0.240 0.000 2.347 101 Q HA 0.423 4.764 4.340 0.000 0.000 0.262 101 Q C -1.469 174.551 176.000 0.034 0.000 0.980 101 Q CA -0.520 55.233 55.803 -0.083 0.000 0.867 101 Q CB 2.193 30.912 28.738 -0.032 0.000 1.242 101 Q HN 0.776 nan 8.270 nan 0.000 0.453 102 Y N 3.331 123.637 120.300 0.009 0.000 2.377 102 Y HA 0.608 5.158 4.550 0.000 0.000 0.339 102 Y C -1.819 174.166 175.900 0.142 0.000 1.011 102 Y CA -1.171 57.004 58.100 0.125 0.000 1.093 102 Y CB 1.005 39.647 38.460 0.303 0.000 1.201 102 Y HN 0.569 nan 8.280 nan 0.000 0.455 103 L N 6.851 127.800 121.223 -0.456 0.000 2.438 103 L HA 0.486 4.826 4.340 0.000 0.000 0.270 103 L C -1.363 175.283 176.870 -0.374 0.000 0.972 103 L CA -0.296 54.399 54.840 -0.242 0.000 0.831 103 L CB 1.730 43.725 42.059 -0.106 0.000 1.273 103 L HN 0.816 nan 8.230 nan 0.000 0.405 104 E N 4.347 124.501 120.200 -0.077 0.000 2.336 104 E HA 0.550 4.900 4.350 0.000 0.000 0.267 104 E C -1.252 175.516 176.600 0.279 0.000 0.906 104 E CA -1.149 55.289 56.400 0.063 0.000 0.781 104 E CB 1.951 31.734 29.700 0.139 0.000 1.261 104 E HN 0.449 nan 8.360 nan 0.000 0.436 105 R N 2.199 122.796 120.500 0.161 0.000 2.407 105 R HA 0.398 4.739 4.340 0.000 0.000 0.303 105 R C -1.282 175.034 176.300 0.027 0.000 0.981 105 R CA -0.393 55.675 56.100 -0.053 0.000 0.905 105 R CB 0.617 30.806 30.300 -0.184 0.000 1.099 105 R HN 0.632 nan 8.270 nan 0.000 0.459 106 F N -0.371 119.522 119.950 -0.096 0.000 2.620 106 F HA 0.644 5.171 4.527 0.000 0.000 0.320 106 F C -0.939 174.804 175.800 -0.096 0.000 1.069 106 F CA -0.995 56.947 58.000 -0.097 0.000 0.953 106 F CB 1.788 40.706 39.000 -0.136 0.000 1.322 106 F HN 0.301 nan 8.300 nan 0.000 0.479 107 S N 0.990 116.763 115.700 0.123 0.000 2.536 107 S HA 0.917 5.387 4.470 0.000 0.000 0.287 107 S C -1.205 173.466 174.600 0.118 0.000 1.101 107 S CA -0.009 58.231 58.200 0.067 0.000 0.950 107 S CB 1.310 64.529 63.200 0.031 0.000 1.056 107 S HN 1.536 nan 8.310 nan 0.000 0.481 108 A N 3.172 126.041 122.820 0.081 0.000 2.604 108 A HA 0.721 5.041 4.320 0.000 0.000 0.295 108 A C -1.096 176.445 177.584 -0.072 0.000 1.067 108 A CA -0.824 51.213 52.037 -0.001 0.000 0.683 108 A CB 1.326 20.321 19.000 -0.009 0.000 1.281 108 A HN 0.812 nan 8.150 nan 0.000 0.407 109 R N 1.537 121.972 120.500 -0.109 0.000 2.198 109 R HA 0.542 4.882 4.340 0.000 0.000 0.339 109 R C -1.209 174.961 176.300 -0.216 0.000 1.020 109 R CA -0.206 55.787 56.100 -0.179 0.000 0.864 109 R CB 0.536 30.754 30.300 -0.137 0.000 1.105 109 R HN 0.511 nan 8.270 nan 0.000 0.463 110 V N 6.860 126.525 119.914 -0.414 0.000 2.546 110 V HA 0.185 4.305 4.120 0.000 0.000 0.284 110 V C 0.290 176.124 176.094 -0.434 0.000 1.050 110 V CA -0.486 61.542 62.300 -0.453 0.000 0.981 110 V CB 1.433 32.818 31.823 -0.730 0.000 0.990 110 V HN 0.670 nan 8.190 nan 0.000 0.474 111 L N 4.635 125.751 121.223 -0.177 0.000 2.287 111 L HA 0.513 4.853 4.340 0.000 0.000 0.280 111 L C 0.228 177.104 176.870 0.009 0.000 1.055 111 L CA 0.265 55.063 54.840 -0.069 0.000 0.863 111 L CB 0.928 42.980 42.059 -0.012 0.000 1.245 111 L HN 0.645 nan 8.230 nan 0.000 0.432 112 S N 3.571 119.307 115.700 0.060 0.000 2.413 112 S HA 0.379 4.849 4.470 0.000 0.000 0.170 112 S C -2.625 172.097 174.600 0.203 0.000 1.294 112 S CA -0.878 57.424 58.200 0.170 0.000 1.201 112 S CB 0.814 64.150 63.200 0.227 0.000 1.328 112 S HN 0.189 nan 8.310 nan 0.000 0.418 113 P HA 0.148 nan 4.420 nan 0.000 0.264 113 P C -0.774 176.552 177.300 0.043 0.000 1.193 113 P CA -0.327 62.826 63.100 0.089 0.000 0.763 113 P CB 0.313 32.052 31.700 0.066 0.000 0.810 114 L N 3.756 124.973 121.223 -0.011 0.000 2.380 114 L HA 0.150 4.491 4.340 0.000 0.000 0.273 114 L C 1.165 178.021 176.870 -0.023 0.000 1.138 114 L CA 0.557 55.333 54.840 -0.107 0.000 0.832 114 L CB -0.394 41.513 42.059 -0.253 0.000 1.124 114 L HN 0.381 nan 8.230 nan 0.000 0.454 124 Q N 1.665 121.486 119.800 0.034 0.000 2.590 124 Q HA 0.738 5.078 4.340 0.000 0.000 0.295 124 Q C -1.595 174.347 176.000 -0.097 0.000 0.973 124 Q CA -1.092 54.701 55.803 -0.017 0.000 0.768 124 Q CB 1.602 30.331 28.738 -0.015 0.000 1.479 124 Q HN 0.419 nan 8.270 nan 0.000 0.419 125 T N 1.695 116.181 114.554 -0.113 0.000 2.847 125 T HA 0.500 4.850 4.350 0.000 0.000 0.291 125 T C -0.395 174.122 174.700 -0.305 0.000 0.998 125 T CA -0.558 61.411 62.100 -0.220 0.000 0.967 125 T CB 0.429 69.189 68.868 -0.181 0.000 0.954 125 T HN 0.375 nan 8.240 nan 0.000 0.441 126 L N 3.466 124.467 121.223 -0.370 0.000 2.375 126 L HA 0.602 4.942 4.340 0.000 0.000 0.268 126 L C 0.284 176.895 176.870 -0.432 0.000 1.058 126 L CA -1.099 53.590 54.840 -0.252 0.000 0.803 126 L CB 0.870 42.807 42.059 -0.202 0.000 1.212 126 L HN 0.553 nan 8.230 nan 0.000 0.451 127 H N 2.156 121.188 119.070 -0.062 0.000 2.690 127 H HA 0.547 5.103 4.556 0.000 0.000 0.368 127 H C -0.980 174.212 175.328 -0.227 0.000 1.150 127 H CA -0.551 55.346 56.048 -0.253 0.000 1.174 127 H CB 2.793 32.189 29.762 -0.610 0.000 1.684 127 H HN 0.371 nan 8.280 nan 0.000 0.538 128 I N 3.182 123.684 120.570 -0.113 0.000 2.410 128 I HA 0.161 4.332 4.170 0.000 0.000 0.286 128 I C -0.941 175.048 176.117 -0.213 0.000 1.009 128 I CA -0.672 60.569 61.300 -0.099 0.000 1.111 128 I CB 0.961 38.979 38.000 0.030 0.000 1.262 128 I HN 0.336 nan 8.210 nan 0.000 0.443 129 Y N 6.343 126.651 120.300 0.013 0.000 2.323 129 Y HA 0.567 5.117 4.550 0.000 0.000 0.331 129 Y C -0.328 175.483 175.900 -0.148 0.000 1.092 129 Y CA -0.684 57.401 58.100 -0.025 0.000 1.150 129 Y CB 1.187 39.640 38.460 -0.011 0.000 1.200 129 Y HN 0.348 nan 8.280 nan 0.000 0.472 130 L N 5.050 126.289 121.223 0.027 0.000 2.362 130 L HA 0.606 4.946 4.340 0.000 0.000 0.275 130 L C -0.367 176.508 176.870 0.008 0.000 0.998 130 L CA -0.679 54.102 54.840 -0.097 0.000 0.820 130 L CB 1.649 43.607 42.059 -0.167 0.000 1.270 130 L HN 0.583 nan 8.230 nan 0.000 0.415 131 I N 0.295 120.870 120.570 0.008 0.000 3.108 131 I HA 0.838 5.008 4.170 0.000 0.000 0.312 131 I C -1.270 174.850 176.117 0.006 0.000 1.095 131 I CA -1.114 60.193 61.300 0.012 0.000 1.000 131 I CB 2.350 40.355 38.000 0.008 0.000 1.229 131 I HN 0.318 nan 8.210 nan 0.000 0.454 132 V N 2.569 122.482 119.914 -0.001 0.000 2.769 132 V HA 0.552 4.672 4.120 0.000 0.000 0.312 132 V C -0.140 175.948 176.094 -0.009 0.000 1.061 132 V CA -0.700 61.590 62.300 -0.016 0.000 0.931 132 V CB 2.199 34.011 31.823 -0.019 0.000 1.010 132 V HN 0.795 nan 8.190 nan 0.000 0.433 133 R N 3.381 123.872 120.500 -0.016 0.000 2.543 133 R HA 0.373 4.713 4.340 0.000 0.000 0.277 133 R C 0.109 176.423 176.300 0.024 0.000 1.074 133 R CA -0.230 55.870 56.100 -0.000 0.000 1.076 133 R CB 0.865 31.161 30.300 -0.007 0.000 0.993 133 R HN 0.772 nan 8.270 nan 0.000 0.459 134 S N 1.293 117.005 115.700 0.020 0.000 2.576 134 S HA 0.242 4.712 4.470 0.000 0.000 0.276 134 S C 0.137 174.757 174.600 0.034 0.000 1.339 134 S CA -0.827 57.386 58.200 0.021 0.000 1.039 134 S CB 1.137 64.341 63.200 0.006 0.000 0.902 134 S HN 0.442 nan 8.310 nan 0.000 0.516 135 V N -0.130 119.797 119.914 0.022 0.000 3.001 135 V HA 0.597 4.717 4.120 0.000 0.000 0.314 135 V C 0.172 176.247 176.094 -0.031 0.000 1.099 135 V CA -0.927 61.373 62.300 0.001 0.000 0.989 135 V CB 1.932 33.743 31.823 -0.020 0.000 1.040 135 V HN 0.789 nan 8.190 nan 0.000 0.434 136 D N 0.190 120.567 120.400 -0.038 0.000 2.327 136 D HA -0.067 4.573 4.640 0.000 0.000 0.205 136 D C 1.602 177.868 176.300 -0.056 0.000 0.989 136 D CA 1.381 55.357 54.000 -0.040 0.000 0.873 136 D CB -0.379 40.404 40.800 -0.028 0.000 0.955 136 D HN 0.812 nan 8.370 nan 0.000 0.515 137 T N -2.739 111.765 114.554 -0.083 0.000 3.088 137 T HA 0.130 4.481 4.350 0.000 0.000 0.259 137 T C 0.859 175.494 174.700 -0.109 0.000 1.122 137 T CA -0.012 62.031 62.100 -0.096 0.000 1.095 137 T CB 0.190 68.987 68.868 -0.118 0.000 0.930 137 T HN -0.107 nan 8.240 nan 0.000 0.508 138 R N 1.379 121.808 120.500 -0.118 0.000 2.651 138 R HA 0.370 4.710 4.340 0.000 0.000 0.278 138 R C -1.260 174.998 176.300 -0.070 0.000 1.010 138 R CA -0.613 55.421 56.100 -0.109 0.000 0.896 138 R CB 1.121 31.319 30.300 -0.171 0.000 1.211 138 R HN 0.308 nan 8.270 nan 0.000 0.456 139 N N 3.044 121.716 118.700 -0.047 0.000 2.411 139 N HA 0.165 4.905 4.740 0.000 0.000 0.259 139 N C -0.593 174.907 175.510 -0.017 0.000 1.103 139 N CA -0.142 52.893 53.050 -0.026 0.000 0.954 139 N CB 0.581 39.058 38.487 -0.018 0.000 1.085 139 N HN 0.378 nan 8.380 nan 0.000 0.485 140 I N 3.603 124.172 120.570 -0.002 0.000 2.331 140 I HA 0.199 4.369 4.170 0.000 0.000 0.292 140 I C -0.280 175.852 176.117 0.025 0.000 0.998 140 I CA -0.750 60.563 61.300 0.022 0.000 1.267 140 I CB 1.595 39.626 38.000 0.051 0.000 1.386 140 I HN 0.172 nan 8.210 nan 0.000 0.476 141 V N 7.443 127.378 119.914 0.035 0.000 2.444 141 V HA 0.364 4.484 4.120 0.000 0.000 0.294 141 V C 0.072 176.194 176.094 0.047 0.000 1.022 141 V CA -0.651 61.669 62.300 0.033 0.000 0.850 141 V CB 1.872 33.712 31.823 0.028 0.000 0.992 141 V HN 0.492 nan 8.190 nan 0.000 0.426 142 L N 4.594 125.841 121.223 0.040 0.000 2.367 142 L HA 0.705 5.045 4.340 0.000 0.000 0.275 142 L C 0.537 177.434 176.870 0.044 0.000 1.129 142 L CA 0.253 55.123 54.840 0.050 0.000 0.839 142 L CB 1.087 43.172 42.059 0.044 0.000 1.133 142 L HN 0.807 nan 8.230 nan 0.000 0.453 143 A N 3.665 126.521 122.820 0.059 0.000 2.437 143 A HA 0.848 5.169 4.320 0.000 0.000 0.292 143 A C -0.977 176.633 177.584 0.044 0.000 1.173 143 A CA -0.540 51.520 52.037 0.039 0.000 0.785 143 A CB 1.840 20.869 19.000 0.047 0.000 1.351 143 A HN 0.345 nan 8.150 nan 0.000 0.431 144 V N 1.510 121.428 119.914 0.007 0.000 2.417 144 V HA 0.361 4.481 4.120 0.000 0.000 0.291 144 V C -0.937 175.174 176.094 0.028 0.000 1.024 144 V CA -0.435 61.863 62.300 -0.003 0.000 0.861 144 V CB 1.561 33.312 31.823 -0.119 0.000 0.985 144 V HN 0.858 nan 8.190 nan 0.000 0.436 145 D N 4.083 124.528 120.400 0.074 0.000 2.443 145 D HA 0.303 4.944 4.640 0.000 0.000 0.221 145 D C 0.914 177.257 176.300 0.072 0.000 1.097 145 D CA -0.192 53.852 54.000 0.072 0.000 0.865 145 D CB 1.293 42.150 40.800 0.096 0.000 1.034 145 D HN 0.430 nan 8.370 nan 0.000 0.511 146 L N 2.729 123.975 121.223 0.039 0.000 2.265 146 L HA -0.094 4.246 4.340 0.000 0.000 0.215 146 L C 1.939 178.852 176.870 0.071 0.000 1.117 146 L CA 0.849 55.709 54.840 0.034 0.000 0.782 146 L CB -0.068 41.994 42.059 0.004 0.000 0.914 146 L HN 0.462 nan 8.230 nan 0.000 0.441 147 E N 0.026 120.269 120.200 0.072 0.000 2.268 147 E HA -0.147 4.204 4.350 0.000 0.000 0.195 147 E C 1.236 177.907 176.600 0.118 0.000 0.995 147 E CA 0.618 57.068 56.400 0.083 0.000 0.836 147 E CB 0.163 29.899 29.700 0.059 0.000 0.763 147 E HN 0.335 nan 8.360 nan 0.000 0.491 148 K N 0.648 121.133 120.400 0.141 0.000 2.399 148 K HA 0.175 4.496 4.320 0.000 0.000 0.204 148 K C -0.322 176.443 176.600 0.276 0.000 1.023 148 K CA 0.046 56.445 56.287 0.187 0.000 1.127 148 K CB 1.413 34.013 32.500 0.167 0.000 0.856 148 K HN -0.087 nan 8.250 nan 0.000 0.514 149 V N 0.704 120.766 119.914 0.246 0.000 2.370 149 V HA 0.671 4.791 4.120 0.000 0.000 0.283 149 V C 0.492 176.765 176.094 0.299 0.000 1.023 149 V CA -0.629 61.832 62.300 0.267 0.000 0.857 149 V CB 1.408 33.295 31.823 0.106 0.000 0.985 149 V HN 0.410 nan 8.190 nan 0.000 0.443 150 G N 4.425 113.445 108.800 0.366 0.000 2.554 150 G HA2 0.716 4.676 3.960 0.000 0.000 0.306 150 G HA3 0.716 4.676 3.960 0.000 0.000 0.306 150 G C -1.650 173.072 174.900 -0.298 0.000 1.320 150 G CA -0.811 44.380 45.100 0.151 0.000 0.800 150 G HN 0.722 nan 8.290 nan 0.000 0.481 151 K N -0.474 119.605 120.400 -0.534 0.000 2.523 151 K HA 0.407 4.727 4.320 0.000 0.000 0.257 151 K C 0.006 176.362 176.600 -0.406 0.000 0.932 151 K CA -1.002 54.941 56.287 -0.572 0.000 0.812 151 K CB 2.215 34.561 32.500 -0.258 0.000 1.326 151 K HN 0.321 nan 8.250 nan 0.000 0.433 152 N N 0.973 119.518 118.700 -0.258 0.000 2.104 152 N HA -0.161 4.579 4.740 0.000 0.000 0.190 152 N C -0.340 175.196 175.510 0.044 0.000 1.024 152 N CA 2.325 55.413 53.050 0.064 0.000 0.853 152 N CB 0.011 38.563 38.487 0.108 0.000 1.008 152 N HN 0.898 nan 8.380 nan 0.000 0.424 153 D N -2.446 117.952 120.400 -0.003 0.000 3.057 153 D HA 0.158 4.798 4.640 0.000 0.000 0.328 153 D C -0.507 175.800 176.300 0.011 0.000 1.317 153 D CA -0.438 53.572 54.000 0.017 0.000 0.973 153 D CB -0.213 40.602 40.800 0.025 0.000 1.424 153 D HN -0.304 nan 8.370 nan 0.000 0.569 154 D N -0.941 119.474 120.400 0.026 0.000 2.349 154 D HA 0.210 4.850 4.640 0.000 0.000 0.214 154 D C -0.146 176.187 176.300 0.055 0.000 1.063 154 D CA 0.263 54.284 54.000 0.035 0.000 0.847 154 D CB 0.682 41.502 40.800 0.034 0.000 0.933 154 D HN 0.101 nan 8.370 nan 0.000 0.513 155 V N 2.309 122.257 119.914 0.057 0.000 2.394 155 V HA 0.110 4.230 4.120 0.000 0.000 0.282 155 V C 0.802 176.971 176.094 0.126 0.000 1.031 155 V CA -0.712 61.639 62.300 0.085 0.000 0.881 155 V CB 1.508 33.360 31.823 0.047 0.000 0.982 155 V HN -0.062 nan 8.190 nan 0.000 0.451 156 F N 6.844 126.797 119.950 0.005 0.000 2.022 156 F HA 0.160 4.687 4.527 0.000 0.000 0.293 156 F C 0.463 176.240 175.800 -0.038 0.000 1.142 156 F CA 1.572 59.539 58.000 -0.053 0.000 1.177 156 F CB 0.142 39.095 39.000 -0.079 0.000 0.982 156 F HN 0.389 nan 8.300 nan 0.000 0.473 157 L N -4.068 117.000 121.223 -0.259 0.000 2.816 157 L HA 0.424 4.764 4.340 0.000 0.000 0.262 157 L C -0.275 176.585 176.870 -0.017 0.000 1.106 157 L CA -1.040 53.640 54.840 -0.266 0.000 0.973 157 L CB 0.329 42.062 42.059 -0.544 0.000 1.570 157 L HN -0.322 nan 8.230 nan 0.000 0.379 158 T N 1.224 115.774 114.554 -0.006 0.000 2.831 158 T HA 0.394 4.744 4.350 0.000 0.000 0.291 158 T C 1.069 175.839 174.700 0.115 0.000 0.981 158 T CA 1.412 63.536 62.100 0.040 0.000 1.174 158 T CB -0.144 68.737 68.868 0.022 0.000 0.929 158 T HN 1.422 nan 8.240 nan 0.000 0.532 159 G N 2.863 111.683 108.800 0.033 0.000 2.213 159 G HA2 -0.178 3.782 3.960 0.000 0.000 0.226 159 G HA3 -0.178 3.782 3.960 0.000 0.000 0.226 159 G C -0.324 174.355 174.900 -0.367 0.000 0.992 159 G CA -0.653 44.359 45.100 -0.147 0.000 0.632 159 G HN 0.654 nan 8.290 nan 0.000 0.511 160 W N 1.289 122.610 121.300 0.035 0.000 2.957 160 W HA 0.662 5.323 4.660 0.000 0.000 0.336 160 W C -0.902 175.671 176.519 0.090 0.000 1.087 160 W CA -0.842 56.554 57.345 0.084 0.000 1.235 160 W CB 1.413 30.996 29.460 0.206 0.000 1.399 160 W HN -0.065 nan 8.180 nan 0.000 0.480 161 D N 2.250 122.804 120.400 0.257 0.000 2.229 161 D HA 0.430 5.070 4.640 0.000 0.000 0.249 161 D C -0.237 176.156 176.300 0.155 0.000 1.027 161 D CA -0.385 53.714 54.000 0.165 0.000 0.923 161 D CB 1.743 42.592 40.800 0.082 0.000 1.174 161 D HN 0.189 nan 8.370 nan 0.000 0.443 162 I N 2.500 123.130 120.570 0.101 0.000 2.312 162 I HA 0.028 4.198 4.170 0.000 0.000 0.291 162 I C 1.495 177.631 176.117 0.031 0.000 1.031 162 I CA -0.362 60.959 61.300 0.036 0.000 1.293 162 I CB 1.038 39.045 38.000 0.012 0.000 1.403 162 I HN 0.165 nan 8.210 nan 0.000 0.484 163 E N 3.724 123.935 120.200 0.019 0.000 2.060 163 E HA 0.014 4.364 4.350 0.000 0.000 0.189 163 E C 0.459 177.076 176.600 0.029 0.000 0.974 163 E CA 0.728 57.142 56.400 0.023 0.000 0.808 163 E CB 0.190 29.901 29.700 0.018 0.000 0.768 163 E HN 0.730 nan 8.360 nan 0.000 0.453 164 S N -0.877 114.843 115.700 0.033 0.000 2.588 164 S HA 0.582 5.052 4.470 0.000 0.000 0.269 164 S C -1.353 173.338 174.600 0.151 0.000 1.157 164 S CA -0.977 57.265 58.200 0.070 0.000 0.824 164 S CB 1.670 64.894 63.200 0.041 0.000 1.126 164 S HN 0.038 nan 8.310 nan 0.000 0.464 165 F N 1.962 121.895 119.950 -0.028 0.000 2.612 165 F HA 0.708 5.235 4.527 0.000 0.000 0.332 165 F C -0.290 175.513 175.800 0.006 0.000 1.167 165 F CA 0.060 58.051 58.000 -0.014 0.000 0.970 165 F CB 1.472 40.474 39.000 0.004 0.000 1.234 165 F HN 1.092 nan 8.300 nan 0.000 0.453 166 T N 1.921 116.313 114.554 -0.270 0.000 2.669 166 T HA 0.991 5.341 4.350 0.000 0.000 0.283 166 T C -0.956 173.419 174.700 -0.542 0.000 1.019 166 T CA -0.768 61.111 62.100 -0.369 0.000 1.039 166 T CB 1.551 70.303 68.868 -0.192 0.000 1.374 166 T HN 0.943 nan 8.240 nan 0.000 0.523 167 A N -0.214 122.293 122.820 -0.523 0.000 2.539 167 A HA 0.815 5.135 4.320 0.000 0.000 0.296 167 A C -1.535 175.817 177.584 -0.385 0.000 1.073 167 A CA -0.764 50.863 52.037 -0.684 0.000 0.700 167 A CB 1.932 20.111 19.000 -1.367 0.000 1.296 167 A HN 0.911 nan 8.150 nan 0.000 0.405 168 V N 1.393 121.125 119.914 -0.302 0.000 2.686 168 V HA 0.367 4.488 4.120 0.000 0.000 0.306 168 V C -0.412 175.616 176.094 -0.110 0.000 1.065 168 V CA -0.579 61.629 62.300 -0.153 0.000 0.894 168 V CB 2.026 33.798 31.823 -0.084 0.000 1.004 168 V HN 0.803 nan 8.190 nan 0.000 0.424 169 V N 5.950 125.819 119.914 -0.076 0.000 2.521 169 V HA 0.346 4.466 4.120 0.000 0.000 0.286 169 V C 0.379 176.465 176.094 -0.014 0.000 1.034 169 V CA -0.072 62.205 62.300 -0.039 0.000 1.045 169 V CB 0.901 32.706 31.823 -0.028 0.000 0.974 169 V HN 0.714 nan 8.190 nan 0.000 0.480 181 E N -0.299 119.901 120.200 0.001 0.000 2.369 181 E HA 0.783 5.133 4.350 0.000 0.000 0.270 181 E C -0.805 175.795 176.600 -0.000 0.000 0.909 181 E CA -0.583 55.817 56.400 -0.000 0.000 0.775 181 E CB 2.785 32.481 29.700 -0.006 0.000 1.270 181 E HN -0.078 nan 8.360 nan 0.000 0.445 182 S N 0.567 116.267 115.700 0.001 0.000 2.578 182 S HA 0.309 4.779 4.470 0.000 0.000 0.285 182 S C -2.005 172.599 174.600 0.007 0.000 1.126 182 S CA -0.935 57.268 58.200 0.004 0.000 0.878 182 S CB 1.058 64.266 63.200 0.012 0.000 1.091 182 S HN 0.671 nan 8.310 nan 0.000 0.450 183 K N 4.665 125.070 120.400 0.009 0.000 2.324 183 K HA 0.760 5.080 4.320 0.000 0.000 0.253 183 K C -1.475 175.153 176.600 0.045 0.000 0.932 183 K CA -0.806 55.497 56.287 0.028 0.000 0.799 183 K CB 1.084 33.593 32.500 0.015 0.000 1.154 183 K HN 0.600 nan 8.250 nan 0.000 0.425 184 L N 2.506 123.772 121.223 0.071 0.000 2.325 184 L HA 0.382 4.722 4.340 0.000 0.000 0.278 184 L C -0.778 176.162 176.870 0.116 0.000 1.023 184 L CA -1.008 53.861 54.840 0.048 0.000 0.811 184 L CB 1.736 43.822 42.059 0.046 0.000 1.249 184 L HN 0.762 nan 8.230 nan 0.000 0.431 185 D N 1.576 121.993 120.400 0.030 0.000 2.461 185 D HA 0.219 4.860 4.640 0.000 0.000 0.240 185 D C -1.150 175.075 176.300 -0.126 0.000 1.094 185 D CA -0.313 53.712 54.000 0.041 0.000 0.868 185 D CB 0.556 41.454 40.800 0.164 0.000 1.062 185 D HN 0.131 nan 8.370 nan 0.000 0.530 186 Y N 2.152 122.364 120.300 -0.146 0.000 2.393 186 Y HA 0.256 4.806 4.550 0.000 0.000 0.338 186 Y C 0.689 176.520 175.900 -0.116 0.000 1.029 186 Y CA 0.022 58.022 58.100 -0.167 0.000 1.239 186 Y CB 0.964 39.362 38.460 -0.102 0.000 1.170 186 Y HN 0.176 nan 8.280 nan 0.000 0.515 187 Q N 3.752 123.515 119.800 -0.061 0.000 2.333 187 Q HA 0.389 4.729 4.340 0.000 0.000 0.265 187 Q C -1.449 174.585 176.000 0.057 0.000 0.989 187 Q CA -1.107 54.620 55.803 -0.126 0.000 0.842 187 Q CB 2.276 30.918 28.738 -0.161 0.000 1.262 187 Q HN 0.473 nan 8.270 nan 0.000 0.451 188 L N 3.427 124.647 121.223 -0.004 0.000 2.277 188 L HA 0.356 4.696 4.340 0.000 0.000 0.284 188 L C -0.645 176.114 176.870 -0.185 0.000 1.028 188 L CA -0.109 54.728 54.840 -0.005 0.000 0.835 188 L CB 0.946 42.910 42.059 -0.159 0.000 1.215 188 L HN 0.477 nan 8.230 nan 0.000 0.425 189 R N 6.077 126.514 120.500 -0.106 0.000 2.221 189 R HA 0.640 4.980 4.340 0.000 0.000 0.327 189 R C -0.661 175.570 176.300 -0.115 0.000 1.033 189 R CA -0.364 55.666 56.100 -0.116 0.000 0.887 189 R CB 0.460 30.728 30.300 -0.053 0.000 1.057 189 R HN 0.790 nan 8.270 nan 0.000 0.455 190 I N 0.414 120.906 120.570 -0.130 0.000 2.957 190 I HA 0.701 4.872 4.170 0.000 0.000 0.310 190 I C -0.920 175.284 176.117 0.145 0.000 1.063 190 I CA -0.895 60.380 61.300 -0.041 0.000 1.033 190 I CB 2.538 40.402 38.000 -0.227 0.000 1.230 190 I HN 0.674 nan 8.210 nan 0.000 0.447 191 S N 1.980 117.841 115.700 0.268 0.000 2.556 191 S HA 0.543 5.013 4.470 0.000 0.000 0.271 191 S C -0.691 173.992 174.600 0.138 0.000 1.135 191 S CA -1.092 57.267 58.200 0.265 0.000 0.858 191 S CB 1.755 65.016 63.200 0.101 0.000 1.114 191 S HN 0.815 nan 8.310 nan 0.000 0.468 192 R N 1.133 121.495 120.500 -0.229 0.000 2.585 192 R HA 0.123 4.463 4.340 0.000 0.000 0.275 192 R C 0.595 176.698 176.300 -0.328 0.000 1.018 192 R CA 0.193 55.883 56.100 -0.682 0.000 1.072 192 R CB 0.298 30.177 30.300 -0.703 0.000 0.953 192 R HN 0.682 nan 8.270 nan 0.000 0.419 193 Q N 0.000 119.601 119.800 -0.332 0.000 2.315 193 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 193 Q CA 0.000 55.698 55.803 -0.175 0.000 1.022 193 Q CB 0.000 28.653 28.738 -0.142 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481