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 1rbv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKKRGW KTADAKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKGHAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQVEV 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 2 L N 4.734 125.961 121.223 0.006 0.000 2.506 2 L HA 0.118 4.430 4.340 -0.046 0.000 0.281 2 L C 0.852 177.727 176.870 0.008 0.000 1.228 2 L CA 0.062 54.907 54.840 0.008 0.000 0.850 2 L CB 0.538 42.607 42.059 0.016 0.000 1.110 2 L HN 0.742 nan 8.230 nan 0.000 0.496 3 K N 2.026 122.427 120.400 0.002 0.000 2.374 3 K HA 0.177 4.470 4.320 -0.046 0.000 0.196 3 K C -0.178 176.422 176.600 -0.000 0.000 1.023 3 K CA 0.264 56.553 56.287 0.003 0.000 1.103 3 K CB 0.522 33.021 32.500 -0.001 0.000 0.848 3 K HN 0.511 nan 8.250 nan 0.000 0.528 4 Q N -0.148 119.647 119.800 -0.009 0.000 2.372 4 Q HA 0.327 4.640 4.340 -0.046 0.000 0.273 4 Q C -1.207 174.774 176.000 -0.031 0.000 1.078 4 Q CA -0.487 55.297 55.803 -0.031 0.000 0.806 4 Q CB 2.908 31.609 28.738 -0.061 0.000 1.332 4 Q HN -0.180 nan 8.270 nan 0.000 0.435 5 V N 2.960 122.842 119.914 -0.052 0.000 2.572 5 V HA 0.107 4.199 4.120 -0.046 0.000 0.291 5 V C -0.365 175.649 176.094 -0.135 0.000 1.039 5 V CA 0.329 62.593 62.300 -0.061 0.000 1.055 5 V CB 1.083 32.827 31.823 -0.132 0.000 0.969 5 V HN 0.722 nan 8.190 nan 0.000 0.482 6 E N 5.224 125.364 120.200 -0.099 0.000 2.176 6 E HA 0.599 4.922 4.350 -0.046 0.000 0.267 6 E C -1.055 175.400 176.600 -0.242 0.000 0.893 6 E CA -0.413 55.856 56.400 -0.219 0.000 0.761 6 E CB 2.173 31.813 29.700 -0.100 0.000 1.133 6 E HN 0.525 nan 8.360 nan 0.000 0.409 7 I N 3.235 123.508 120.570 -0.494 0.000 2.509 7 I HA 0.458 4.600 4.170 -0.046 0.000 0.293 7 I C -1.059 174.710 176.117 -0.580 0.000 1.020 7 I CA -0.844 60.253 61.300 -0.337 0.000 1.088 7 I CB 1.107 38.955 38.000 -0.252 0.000 1.267 7 I HN 0.393 nan 8.210 nan 0.000 0.430 8 F N 2.510 122.484 119.950 0.040 0.000 2.556 8 F HA 0.653 5.151 4.527 -0.049 0.000 0.314 8 F C 0.140 176.003 175.800 0.106 0.000 1.106 8 F CA -0.707 57.339 58.000 0.078 0.000 0.911 8 F CB 2.370 41.424 39.000 0.089 0.000 1.190 8 F HN 0.360 nan 8.300 nan 0.000 0.448 9 T N -1.185 113.535 114.554 0.276 0.000 2.900 9 T HA 0.759 5.081 4.350 -0.046 0.000 0.303 9 T C -1.818 173.015 174.700 0.222 0.000 1.142 9 T CA -0.600 61.637 62.100 0.229 0.000 1.007 9 T CB 2.749 71.719 68.868 0.170 0.000 1.156 9 T HN 0.539 nan 8.240 nan 0.000 0.490 10 D N -0.831 119.698 120.400 0.214 0.000 2.623 10 D HA 0.663 5.275 4.640 -0.046 0.000 0.241 10 D C -0.784 175.634 176.300 0.197 0.000 1.241 10 D CA -0.043 54.069 54.000 0.186 0.000 0.788 10 D CB 2.122 43.019 40.800 0.163 0.000 1.413 10 D HN 1.083 nan 8.370 nan 0.000 0.429 11 G N -0.172 108.724 108.800 0.159 0.000 2.659 11 G HA2 0.601 4.533 3.960 -0.046 0.000 0.296 11 G HA3 0.601 4.533 3.960 -0.046 0.000 0.296 11 G C -1.435 173.528 174.900 0.104 0.000 1.369 11 G CA -0.460 44.731 45.100 0.152 0.000 0.937 11 G HN 0.341 nan 8.290 nan 0.000 0.485 12 S N -1.411 114.343 115.700 0.090 0.000 2.579 12 S HA 0.717 5.159 4.470 -0.046 0.000 0.272 12 S C -1.540 173.084 174.600 0.039 0.000 1.141 12 S CA -0.520 57.715 58.200 0.058 0.000 0.843 12 S CB 1.624 64.858 63.200 0.056 0.000 1.122 12 S HN 1.424 nan 8.310 nan 0.000 0.468 13 C N 3.942 123.254 119.300 0.019 0.000 2.985 13 C HA 0.522 4.955 4.460 -0.046 0.000 0.332 13 C C 0.545 175.533 174.990 -0.002 0.000 1.164 13 C CA -0.589 58.430 59.018 0.001 0.000 1.347 13 C CB 0.464 28.190 27.740 -0.023 0.000 1.764 13 C HN 0.990 nan 8.230 nan 0.000 0.489 14 L N 3.768 124.987 121.223 -0.006 0.000 2.591 14 L HA 0.396 4.709 4.340 -0.046 0.000 0.228 14 L C 1.265 178.129 176.870 -0.010 0.000 1.133 14 L CA 1.017 55.854 54.840 -0.005 0.000 0.880 14 L CB -0.398 41.659 42.059 -0.003 0.000 1.033 14 L HN 0.908 nan 8.230 nan 0.000 0.450 15 G N -0.961 107.827 108.800 -0.020 0.000 2.561 15 G HA2 0.245 4.177 3.960 -0.046 0.000 0.310 15 G HA3 0.245 4.177 3.960 -0.046 0.000 0.310 15 G C -1.747 173.134 174.900 -0.032 0.000 1.292 15 G CA -0.461 44.627 45.100 -0.020 0.000 0.811 15 G HN -0.090 nan 8.290 nan 0.000 0.482 16 N N 1.297 119.983 118.700 -0.023 0.000 2.707 16 N HA 0.485 5.197 4.740 -0.046 0.000 0.249 16 N C -2.341 173.175 175.510 0.010 0.000 1.299 16 N CA -0.894 52.146 53.050 -0.017 0.000 0.769 16 N CB 1.366 39.856 38.487 0.006 0.000 1.236 16 N HN 0.518 nan 8.380 nan 0.000 0.524 17 P HA 0.753 nan 4.420 nan 0.000 0.278 17 P C -0.105 177.128 177.300 -0.113 0.000 1.266 17 P CA -0.400 62.600 63.100 -0.167 0.000 0.807 17 P CB 1.583 33.059 31.700 -0.372 0.000 1.094 18 G N -0.547 108.172 108.800 -0.134 0.000 2.550 18 G HA2 0.477 4.409 3.960 -0.046 0.000 0.293 18 G HA3 0.477 4.409 3.960 -0.046 0.000 0.293 18 G C -3.392 171.468 174.900 -0.067 0.000 1.402 18 G CA -1.006 44.048 45.100 -0.075 0.000 0.784 18 G HN 0.265 nan 8.290 nan 0.000 0.482 19 P HA 0.415 nan 4.420 nan 0.000 0.267 19 P C 0.307 177.613 177.300 0.010 0.000 1.209 19 P CA 0.515 63.614 63.100 -0.003 0.000 0.763 19 P CB 1.295 32.993 31.700 -0.003 0.000 0.816 20 G N 1.435 110.265 108.800 0.051 0.000 2.766 20 G HA2 0.784 4.717 3.960 -0.046 0.000 0.288 20 G HA3 0.784 4.717 3.960 -0.046 0.000 0.288 20 G C -1.115 173.863 174.900 0.131 0.000 1.408 20 G CA -0.803 44.335 45.100 0.063 0.000 0.852 20 G HN 0.643 nan 8.290 nan 0.000 0.487 21 G N -1.842 107.034 108.800 0.127 0.000 2.608 21 G HA2 0.731 4.663 3.960 -0.046 0.000 0.291 21 G HA3 0.731 4.663 3.960 -0.046 0.000 0.291 21 G C -1.740 173.269 174.900 0.183 0.000 1.425 21 G CA -0.299 44.882 45.100 0.135 0.000 0.787 21 G HN 1.536 nan 8.290 nan 0.000 0.484 22 Y N -1.632 118.752 120.300 0.139 0.000 2.609 22 Y HA 0.861 5.403 4.550 -0.013 0.000 0.342 22 Y C -0.098 175.878 175.900 0.126 0.000 1.058 22 Y CA -1.559 56.614 58.100 0.122 0.000 1.055 22 Y CB 1.822 40.355 38.460 0.121 0.000 1.292 22 Y HN 1.041 nan 8.280 nan 0.000 0.476 23 G N 0.530 109.551 108.800 0.368 0.000 2.732 23 G HA2 0.751 4.684 3.960 -0.046 0.000 0.295 23 G HA3 0.751 4.684 3.960 -0.046 0.000 0.295 23 G C -2.027 173.097 174.900 0.373 0.000 1.456 23 G CA -0.545 44.724 45.100 0.281 0.000 1.050 23 G HN 1.214 nan 8.290 nan 0.000 0.525 24 A N 2.085 125.152 122.820 0.411 0.000 2.455 24 A HA 0.830 5.122 4.320 -0.046 0.000 0.300 24 A C -1.069 176.748 177.584 0.388 0.000 1.040 24 A CA -0.532 51.734 52.037 0.382 0.000 0.697 24 A CB 1.283 20.502 19.000 0.364 0.000 1.265 24 A HN 0.689 nan 8.150 nan 0.000 0.407 25 I N 2.068 122.847 120.570 0.347 0.000 2.433 25 I HA 0.506 4.649 4.170 -0.046 0.000 0.292 25 I C -0.986 175.344 176.117 0.355 0.000 1.001 25 I CA -0.798 60.686 61.300 0.307 0.000 1.119 25 I CB 1.940 40.070 38.000 0.218 0.000 1.289 25 I HN 0.604 nan 8.210 nan 0.000 0.438 26 L N 6.966 128.366 121.223 0.295 0.000 2.381 26 L HA 0.539 4.851 4.340 -0.046 0.000 0.274 26 L C -0.950 176.045 176.870 0.208 0.000 0.988 26 L CA -0.272 54.715 54.840 0.245 0.000 0.824 26 L CB 1.499 43.752 42.059 0.323 0.000 1.263 26 L HN 0.476 nan 8.230 nan 0.000 0.410 27 R N 4.681 125.292 120.500 0.185 0.000 2.278 27 R HA 0.364 4.676 4.340 -0.046 0.000 0.322 27 R C -1.813 174.603 176.300 0.194 0.000 1.058 27 R CA -0.551 55.648 56.100 0.164 0.000 0.991 27 R CB 0.867 31.256 30.300 0.149 0.000 1.140 27 R HN 0.596 nan 8.270 nan 0.000 0.518 28 Y N 4.095 124.415 120.300 0.033 0.000 2.361 28 Y HA 0.311 4.831 4.550 -0.050 0.000 0.337 28 Y C 0.336 176.245 175.900 0.015 0.000 0.965 28 Y CA -1.001 57.110 58.100 0.018 0.000 1.091 28 Y CB 0.510 38.990 38.460 0.032 0.000 1.182 28 Y HN 0.588 nan 8.280 nan 0.000 0.450 29 R N 2.784 123.222 120.500 -0.103 0.000 4.025 29 R HA -0.212 4.101 4.340 -0.046 0.000 0.279 29 R C 0.759 177.014 176.300 -0.074 0.000 0.251 29 R CA 1.580 57.553 56.100 -0.211 0.000 0.968 29 R CB -1.846 28.205 30.300 -0.415 0.000 0.994 29 R HN 0.982 nan 8.270 nan 0.000 0.562 30 G N 1.973 110.728 108.800 -0.075 0.000 3.519 30 G HA2 0.281 4.213 3.960 -0.046 0.000 0.269 30 G HA3 0.281 4.213 3.960 -0.046 0.000 0.269 30 G C 0.280 175.170 174.900 -0.018 0.000 1.028 30 G CA -0.242 44.837 45.100 -0.034 0.000 0.809 30 G HN 0.103 nan 8.290 nan 0.000 0.521 31 R N 0.061 120.555 120.500 -0.010 0.000 2.782 31 R HA 0.561 4.874 4.340 -0.046 0.000 0.258 31 R C -1.079 175.248 176.300 0.045 0.000 1.055 31 R CA -0.714 55.391 56.100 0.008 0.000 1.065 31 R CB 1.704 32.006 30.300 0.003 0.000 1.172 31 R HN 0.125 nan 8.270 nan 0.000 0.510 32 E N 1.519 121.737 120.200 0.030 0.000 2.141 32 E HA 0.192 4.515 4.350 -0.046 0.000 0.259 32 E C -1.253 175.350 176.600 0.006 0.000 0.883 32 E CA -0.379 56.044 56.400 0.040 0.000 0.744 32 E CB 1.046 30.757 29.700 0.017 0.000 1.150 32 E HN 0.219 nan 8.360 nan 0.000 0.420 33 K N 2.220 122.629 120.400 0.014 0.000 2.159 33 K HA 0.379 4.671 4.320 -0.046 0.000 0.266 33 K C -0.956 175.525 176.600 -0.197 0.000 0.975 33 K CA -0.463 55.741 56.287 -0.139 0.000 0.865 33 K CB 1.921 34.338 32.500 -0.139 0.000 1.087 33 K HN 0.312 nan 8.250 nan 0.000 0.446 34 T N 3.511 117.864 114.554 -0.336 0.000 2.786 34 T HA 0.460 4.783 4.350 -0.046 0.000 0.283 34 T C -0.940 173.551 174.700 -0.348 0.000 0.992 34 T CA -0.555 61.427 62.100 -0.196 0.000 0.954 34 T CB 0.189 69.007 68.868 -0.084 0.000 0.934 34 T HN 0.215 nan 8.240 nan 0.000 0.440 35 F N 1.444 121.473 119.950 0.131 0.000 2.492 35 F HA 0.769 5.269 4.527 -0.044 0.000 0.327 35 F C 0.725 176.605 175.800 0.132 0.000 1.079 35 F CA -0.823 57.283 58.000 0.176 0.000 0.967 35 F CB 2.083 41.264 39.000 0.301 0.000 1.169 35 F HN 0.463 nan 8.300 nan 0.000 0.472 36 S N 1.365 117.140 115.700 0.126 0.000 2.570 36 S HA 0.814 5.256 4.470 -0.046 0.000 0.286 36 S C -1.668 172.699 174.600 -0.389 0.000 1.143 36 S CA -0.295 57.737 58.200 -0.280 0.000 0.921 36 S CB 0.969 64.097 63.200 -0.119 0.000 1.108 36 S HN 1.214 nan 8.310 nan 0.000 0.456 37 A N 2.501 124.875 122.820 -0.743 0.000 2.604 37 A HA 0.901 5.193 4.320 -0.046 0.000 0.295 37 A C -0.160 177.208 177.584 -0.360 0.000 1.067 37 A CA -0.249 51.526 52.037 -0.437 0.000 0.683 37 A CB 1.243 20.071 19.000 -0.287 0.000 1.281 37 A HN 1.373 nan 8.150 nan 0.000 0.407 38 G N -0.313 108.316 108.800 -0.286 0.000 2.420 38 G HA2 0.618 4.550 3.960 -0.046 0.000 0.331 38 G HA3 0.618 4.550 3.960 -0.046 0.000 0.331 38 G C -1.531 173.180 174.900 -0.315 0.000 1.168 38 G CA -0.336 44.672 45.100 -0.153 0.000 0.936 38 G HN 0.490 nan 8.290 nan 0.000 0.479 39 Y N 0.111 120.402 120.300 -0.016 0.000 2.409 39 Y HA 0.335 4.868 4.550 -0.029 0.000 0.343 39 Y C 1.745 177.628 175.900 -0.030 0.000 0.973 39 Y CA -0.392 57.703 58.100 -0.009 0.000 1.064 39 Y CB 2.487 40.950 38.460 0.005 0.000 1.207 39 Y HN 0.686 nan 8.280 nan 0.000 0.452 40 T N -0.252 114.359 114.554 0.094 0.000 2.788 40 T HA -0.124 4.199 4.350 -0.046 0.000 0.268 40 T C 0.673 175.382 174.700 0.015 0.000 1.044 40 T CA 1.173 63.295 62.100 0.038 0.000 1.139 40 T CB 0.019 68.899 68.868 0.020 0.000 0.867 40 T HN 0.574 nan 8.240 nan 0.000 0.454 41 R N 0.104 120.607 120.500 0.005 0.000 2.569 41 R HA 0.498 4.810 4.340 -0.046 0.000 0.293 41 R C -1.214 174.920 176.300 -0.277 0.000 1.186 41 R CA -0.199 55.833 56.100 -0.114 0.000 0.956 41 R CB 1.621 31.880 30.300 -0.067 0.000 1.196 41 R HN 0.296 nan 8.270 nan 0.000 0.444 42 T N 0.661 115.005 114.554 -0.350 0.000 2.637 42 T HA 0.506 4.828 4.350 -0.046 0.000 0.303 42 T C -1.202 173.259 174.700 -0.399 0.000 1.288 42 T CA -0.104 61.718 62.100 -0.465 0.000 1.040 42 T CB 1.413 70.150 68.868 -0.219 0.000 1.644 42 T HN 0.583 nan 8.240 nan 0.000 0.480 43 T N -0.518 113.882 114.554 -0.256 0.000 2.907 43 T HA 0.466 4.789 4.350 -0.046 0.000 0.290 43 T C 0.888 175.525 174.700 -0.105 0.000 1.066 43 T CA -0.591 61.419 62.100 -0.150 0.000 1.012 43 T CB 1.496 70.314 68.868 -0.083 0.000 1.184 43 T HN 0.586 nan 8.240 nan 0.000 0.522 44 N N 0.630 119.282 118.700 -0.081 0.000 2.058 44 N HA -0.134 4.578 4.740 -0.046 0.000 0.191 44 N C 1.733 177.191 175.510 -0.087 0.000 1.037 44 N CA 1.917 54.935 53.050 -0.053 0.000 0.848 44 N CB -0.343 38.127 38.487 -0.030 0.000 1.021 44 N HN 0.695 nan 8.380 nan 0.000 0.422 45 N N -0.377 118.209 118.700 -0.189 0.000 2.149 45 N HA -0.144 4.568 4.740 -0.046 0.000 0.188 45 N C 1.595 176.977 175.510 -0.214 0.000 1.019 45 N CA 0.842 53.668 53.050 -0.374 0.000 0.857 45 N CB -0.029 37.911 38.487 -0.912 0.000 0.997 45 N HN 0.263 nan 8.380 nan 0.000 0.426 46 R N 0.137 120.541 120.500 -0.160 0.000 2.090 46 R HA 0.078 4.390 4.340 -0.046 0.000 0.228 46 R C 2.125 178.347 176.300 -0.130 0.000 1.110 46 R CA 0.875 56.896 56.100 -0.131 0.000 0.973 46 R CB -0.038 30.191 30.300 -0.118 0.000 0.869 46 R HN 0.250 nan 8.270 nan 0.000 0.440 47 M N 0.536 120.085 119.600 -0.086 0.000 2.175 47 M HA -0.117 4.336 4.480 -0.046 0.000 0.264 47 M C 1.739 178.056 176.300 0.027 0.000 1.063 47 M CA 1.671 56.969 55.300 -0.003 0.000 1.119 47 M CB -0.612 32.026 32.600 0.063 0.000 1.377 47 M HN 0.145 nan 8.290 nan 0.000 0.415 48 E N 0.394 120.611 120.200 0.028 0.000 2.110 48 E HA -0.118 4.205 4.350 -0.046 0.000 0.193 48 E C 2.164 178.782 176.600 0.029 0.000 0.988 48 E CA 0.893 57.336 56.400 0.072 0.000 0.804 48 E CB -0.117 29.655 29.700 0.119 0.000 0.745 48 E HN 0.434 nan 8.360 nan 0.000 0.458 49 L N -0.014 121.184 121.223 -0.042 0.000 2.109 49 L HA -0.105 4.207 4.340 -0.046 0.000 0.207 49 L C 2.457 179.222 176.870 -0.175 0.000 1.086 49 L CA 0.490 55.241 54.840 -0.149 0.000 0.760 49 L CB -0.121 41.758 42.059 -0.300 0.000 0.910 49 L HN 0.234 nan 8.230 nan 0.000 0.437 50 M N 0.016 119.491 119.600 -0.208 0.000 2.159 50 M HA -0.158 4.295 4.480 -0.046 0.000 0.263 50 M C 2.285 178.276 176.300 -0.514 0.000 1.063 50 M CA 1.945 57.042 55.300 -0.339 0.000 1.110 50 M CB -0.396 32.006 32.600 -0.330 0.000 1.374 50 M HN 0.201 nan 8.290 nan 0.000 0.411 51 A N -0.142 122.447 122.820 -0.385 0.000 1.873 51 A HA -0.129 4.163 4.320 -0.046 0.000 0.218 51 A C 2.384 179.844 177.584 -0.206 0.000 1.193 51 A CA 2.588 54.453 52.037 -0.287 0.000 0.629 51 A CB -1.596 17.431 19.000 0.044 0.000 0.826 51 A HN 0.640 nan 8.150 nan 0.000 0.447 52 A N -0.442 122.319 122.820 -0.099 0.000 1.902 52 A HA -0.050 4.243 4.320 -0.046 0.000 0.217 52 A C 2.148 179.666 177.584 -0.109 0.000 1.181 52 A CA 1.502 53.514 52.037 -0.040 0.000 0.623 52 A CB -0.631 18.431 19.000 0.103 0.000 0.818 52 A HN 0.522 nan 8.150 nan 0.000 0.443 53 I N -0.383 120.096 120.570 -0.152 0.000 2.127 53 I HA -0.239 3.903 4.170 -0.046 0.000 0.241 53 I C 2.343 178.323 176.117 -0.229 0.000 1.075 53 I CA 1.443 62.649 61.300 -0.157 0.000 1.334 53 I CB -0.453 37.453 38.000 -0.157 0.000 1.040 53 I HN 0.153 nan 8.210 nan 0.000 0.405 54 V N 1.020 120.727 119.914 -0.345 0.000 2.407 54 V HA -0.287 3.805 4.120 -0.046 0.000 0.248 54 V C 2.651 178.361 176.094 -0.639 0.000 1.055 54 V CA 1.941 63.965 62.300 -0.460 0.000 1.049 54 V CB -1.092 30.433 31.823 -0.497 0.000 0.662 54 V HN 0.508 nan 8.190 nan 0.000 0.455 55 A N -0.138 122.373 122.820 -0.515 0.000 1.898 55 A HA -0.093 4.200 4.320 -0.046 0.000 0.216 55 A C 2.193 179.581 177.584 -0.326 0.000 1.181 55 A CA 1.595 53.373 52.037 -0.433 0.000 0.620 55 A CB -0.449 18.442 19.000 -0.181 0.000 0.819 55 A HN 0.500 nan 8.150 nan 0.000 0.442 56 L N -0.603 120.466 121.223 -0.256 0.000 2.093 56 L HA -0.142 4.170 4.340 -0.046 0.000 0.208 56 L C 2.341 179.120 176.870 -0.152 0.000 1.085 56 L CA 1.323 56.033 54.840 -0.216 0.000 0.755 56 L CB -0.580 41.411 42.059 -0.113 0.000 0.904 56 L HN 0.420 nan 8.230 nan 0.000 0.435 57 E N 0.330 120.441 120.200 -0.148 0.000 2.401 57 E HA -0.155 4.168 4.350 -0.046 0.000 0.199 57 E C 2.087 178.629 176.600 -0.097 0.000 1.023 57 E CA 0.766 57.110 56.400 -0.094 0.000 0.859 57 E CB -0.067 29.578 29.700 -0.092 0.000 0.780 57 E HN 0.502 nan 8.360 nan 0.000 0.523 58 A N 0.858 123.581 122.820 -0.163 0.000 2.119 58 A HA 0.029 4.321 4.320 -0.046 0.000 0.216 58 A C 1.085 178.621 177.584 -0.080 0.000 1.152 58 A CA 0.126 52.125 52.037 -0.062 0.000 0.708 58 A CB -0.082 18.925 19.000 0.013 0.000 0.805 58 A HN 0.081 nan 8.150 nan 0.000 0.460 59 L N 0.375 121.464 121.223 -0.224 0.000 2.360 59 L HA 0.175 4.488 4.340 -0.046 0.000 0.276 59 L C 0.897 177.755 176.870 -0.020 0.000 1.121 59 L CA -0.553 54.090 54.840 -0.328 0.000 0.845 59 L CB 0.770 42.553 42.059 -0.460 0.000 1.143 59 L HN 0.037 nan 8.230 nan 0.000 0.452 60 K N 2.407 122.868 120.400 0.102 0.000 2.358 60 K HA 0.137 4.429 4.320 -0.046 0.000 0.197 60 K C 0.236 176.861 176.600 0.042 0.000 1.025 60 K CA 0.259 56.604 56.287 0.097 0.000 1.104 60 K CB 0.350 32.932 32.500 0.138 0.000 0.855 60 K HN 0.663 nan 8.250 nan 0.000 0.531 61 E N -0.453 119.785 120.200 0.064 0.000 2.446 61 E HA 0.185 4.508 4.350 -0.046 0.000 0.276 61 E C -0.878 175.712 176.600 -0.017 0.000 0.969 61 E CA -0.680 55.685 56.400 -0.058 0.000 0.800 61 E CB 0.674 30.394 29.700 0.033 0.000 1.341 61 E HN -0.036 nan 8.360 nan 0.000 0.460 62 H N 0.010 119.134 119.070 0.090 0.000 3.026 62 H HA 0.229 4.757 4.556 -0.045 0.000 0.289 62 H C -0.124 175.320 175.328 0.194 0.000 1.022 62 H CA -0.009 56.090 56.048 0.084 0.000 1.477 62 H CB -0.006 29.754 29.762 -0.004 0.000 1.510 62 H HN 0.384 nan 8.280 nan 0.000 0.535 63 C N 2.662 122.246 119.300 0.474 0.000 2.771 63 C HA 0.317 4.749 4.460 -0.046 0.000 0.333 63 C C 0.481 175.541 174.990 0.116 0.000 1.267 63 C CA -0.911 58.225 59.018 0.197 0.000 1.721 63 C CB 1.700 29.451 27.740 0.019 0.000 2.222 63 C HN 0.712 nan 8.230 nan 0.000 0.485 64 E N 0.888 121.104 120.200 0.026 0.000 2.081 64 E HA 0.512 4.835 4.350 -0.046 0.000 0.276 64 E C -1.119 175.420 176.600 -0.101 0.000 0.950 64 E CA -0.122 56.262 56.400 -0.026 0.000 0.776 64 E CB 1.230 30.918 29.700 -0.019 0.000 1.094 64 E HN 0.379 nan 8.360 nan 0.000 0.402 65 V N 4.187 124.000 119.914 -0.169 0.000 2.667 65 V HA 0.464 4.556 4.120 -0.046 0.000 0.308 65 V C -0.096 175.805 176.094 -0.320 0.000 1.048 65 V CA -0.935 61.204 62.300 -0.269 0.000 0.928 65 V CB 1.976 33.580 31.823 -0.366 0.000 1.004 65 V HN 0.645 nan 8.190 nan 0.000 0.444 66 I N 4.436 124.799 120.570 -0.345 0.000 2.439 66 I HA 0.554 4.696 4.170 -0.046 0.000 0.285 66 I C -1.378 174.442 176.117 -0.495 0.000 1.021 66 I CA -0.640 60.428 61.300 -0.387 0.000 1.091 66 I CB 1.275 39.103 38.000 -0.287 0.000 1.242 66 I HN 0.599 nan 8.210 nan 0.000 0.439 67 L N 7.212 128.079 121.223 -0.592 0.000 2.305 67 L HA 0.496 4.808 4.340 -0.046 0.000 0.284 67 L C -0.467 176.170 176.870 -0.389 0.000 1.013 67 L CA -0.132 54.374 54.840 -0.556 0.000 0.819 67 L CB 1.666 43.271 42.059 -0.757 0.000 1.227 67 L HN 0.638 nan 8.230 nan 0.000 0.417 68 S N 3.343 118.844 115.700 -0.332 0.000 2.449 68 S HA 0.753 5.195 4.470 -0.046 0.000 0.310 68 S C -0.625 174.044 174.600 0.116 0.000 1.096 68 S CA -0.261 57.887 58.200 -0.087 0.000 1.095 68 S CB 1.383 64.561 63.200 -0.037 0.000 1.007 68 S HN 0.744 nan 8.310 nan 0.000 0.474 69 T N 1.895 116.586 114.554 0.228 0.000 2.885 69 T HA 0.349 4.671 4.350 -0.046 0.000 0.322 69 T C -1.016 173.885 174.700 0.334 0.000 1.387 69 T CA -0.528 61.751 62.100 0.298 0.000 1.041 69 T CB 1.386 70.466 68.868 0.354 0.000 1.287 69 T HN 0.715 nan 8.240 nan 0.000 0.491 70 D N 1.321 121.870 120.400 0.248 0.000 2.368 70 D HA 0.162 4.774 4.640 -0.046 0.000 0.218 70 D C 0.644 177.043 176.300 0.165 0.000 1.112 70 D CA -0.176 53.941 54.000 0.196 0.000 0.834 70 D CB 0.118 40.998 40.800 0.134 0.000 0.953 70 D HN 0.299 nan 8.370 nan 0.000 0.505 71 S N 0.505 116.322 115.700 0.196 0.000 2.481 71 S HA -0.031 4.412 4.470 -0.046 0.000 0.282 71 S C 1.059 175.686 174.600 0.045 0.000 1.243 71 S CA -0.375 57.914 58.200 0.148 0.000 1.078 71 S CB 0.953 64.270 63.200 0.195 0.000 0.916 71 S HN 0.308 nan 8.310 nan 0.000 0.495 72 Q N 4.269 124.086 119.800 0.029 0.000 2.123 72 Q HA -0.146 4.166 4.340 -0.046 0.000 0.199 72 Q C 1.299 177.252 176.000 -0.079 0.000 0.966 72 Q CA 1.345 57.103 55.803 -0.076 0.000 0.845 72 Q CB -0.195 28.531 28.738 -0.020 0.000 0.907 72 Q HN 1.011 nan 8.270 nan 0.000 0.439 73 Y N 0.332 120.610 120.300 -0.037 0.000 2.163 73 Y HA -0.199 4.323 4.550 -0.047 0.000 0.288 73 Y C 2.024 177.966 175.900 0.070 0.000 1.136 73 Y CA 1.464 59.603 58.100 0.065 0.000 1.147 73 Y CB -0.273 38.308 38.460 0.201 0.000 0.987 73 Y HN -0.093 nan 8.280 nan 0.000 0.509 74 V N 1.217 121.196 119.914 0.108 0.000 2.332 74 V HA -0.334 3.759 4.120 -0.046 0.000 0.248 74 V C 2.577 178.510 176.094 -0.269 0.000 1.055 74 V CA 2.341 64.682 62.300 0.069 0.000 1.038 74 V CB -0.747 31.174 31.823 0.163 0.000 0.651 74 V HN 0.394 nan 8.190 nan 0.000 0.450 75 R N -0.275 119.864 120.500 -0.601 0.000 2.083 75 R HA -0.228 4.084 4.340 -0.046 0.000 0.237 75 R C 2.374 178.090 176.300 -0.973 0.000 1.137 75 R CA 2.098 57.445 56.100 -1.256 0.000 0.951 75 R CB -0.234 29.157 30.300 -1.514 0.000 0.851 75 R HN 0.603 nan 8.270 nan 0.000 0.434 76 Q N -0.951 118.303 119.800 -0.909 0.000 2.119 76 Q HA -0.073 4.240 4.340 -0.046 0.000 0.201 76 Q C 2.102 177.121 176.000 -1.636 0.000 0.972 76 Q CA 1.305 56.356 55.803 -1.253 0.000 0.847 76 Q CB -0.130 27.707 28.738 -1.501 0.000 0.903 76 Q HN 0.566 nan 8.270 nan 0.000 0.433 77 G N 1.408 109.418 108.800 -1.317 0.000 2.433 77 G HA2 -0.222 3.710 3.960 -0.046 0.000 0.216 77 G HA3 -0.222 3.710 3.960 -0.046 0.000 0.216 77 G C 1.416 175.858 174.900 -0.764 0.000 1.186 77 G CA 0.550 45.024 45.100 -1.043 0.000 0.779 77 G HN 0.168 nan 8.290 nan 0.000 0.543 78 I N 1.883 122.141 120.570 -0.521 0.000 2.315 78 I HA -0.111 4.031 4.170 -0.046 0.000 0.248 78 I C 2.993 178.876 176.117 -0.389 0.000 1.117 78 I CA 2.055 63.117 61.300 -0.397 0.000 1.404 78 I CB -1.205 36.477 38.000 -0.529 0.000 1.071 78 I HN 0.404 nan 8.210 nan 0.000 0.419 79 T N -2.567 111.694 114.554 -0.488 0.000 3.040 79 T HA 0.043 4.366 4.350 -0.046 0.000 0.252 79 T C 1.558 176.014 174.700 -0.406 0.000 1.064 79 T CA 0.302 62.176 62.100 -0.376 0.000 1.110 79 T CB 0.185 68.847 68.868 -0.344 0.000 0.921 79 T HN 0.352 nan 8.240 nan 0.000 0.480 80 Q N -1.504 117.946 119.800 -0.583 0.000 2.288 80 Q HA 0.276 4.588 4.340 -0.046 0.000 0.256 80 Q C 1.250 177.005 176.000 -0.407 0.000 0.835 80 Q CA -0.276 55.246 55.803 -0.468 0.000 0.958 80 Q CB 0.473 28.923 28.738 -0.480 0.000 1.125 80 Q HN 0.436 nan 8.270 nan 0.000 0.513 81 W N 0.569 121.408 121.300 -0.770 0.000 2.726 81 W HA 0.256 4.888 4.660 -0.048 0.000 0.285 81 W C 1.870 177.583 176.519 -1.344 0.000 1.110 81 W CA -0.388 56.171 57.345 -1.310 0.000 1.579 81 W CB -0.943 27.285 29.460 -2.053 0.000 1.118 81 W HN -0.025 nan 8.180 nan 0.000 0.556 82 I N 0.709 120.800 120.570 -0.798 0.000 2.103 82 I HA -0.458 3.685 4.170 -0.046 0.000 0.241 82 I C 2.510 178.437 176.117 -0.317 0.000 1.036 82 I CA 2.657 63.697 61.300 -0.435 0.000 1.300 82 I CB -0.858 37.022 38.000 -0.200 0.000 1.010 82 I HN 0.092 nan 8.210 nan 0.000 0.406 83 H N 1.590 120.478 119.070 -0.303 0.000 2.319 83 H HA -0.190 4.338 4.556 -0.046 0.000 0.297 83 H C 2.018 177.206 175.328 -0.232 0.000 1.097 83 H CA 2.388 58.307 56.048 -0.215 0.000 1.285 83 H CB -0.044 29.617 29.762 -0.168 0.000 1.368 83 H HN 0.362 nan 8.280 nan 0.000 0.495 84 N N -0.566 117.988 118.700 -0.244 0.000 2.188 84 N HA -0.160 4.552 4.740 -0.046 0.000 0.184 84 N C 1.593 176.966 175.510 -0.229 0.000 1.018 84 N CA 1.022 53.930 53.050 -0.236 0.000 0.858 84 N CB -0.340 38.018 38.487 -0.215 0.000 0.989 84 N HN 0.486 nan 8.380 nan 0.000 0.426 85 W N 1.977 123.016 121.300 -0.435 0.000 2.402 85 W HA 0.049 4.681 4.660 -0.047 0.000 0.286 85 W C 2.117 178.097 176.519 -0.899 0.000 1.221 85 W CA 0.369 57.337 57.345 -0.628 0.000 1.257 85 W CB -0.540 28.436 29.460 -0.807 0.000 1.120 85 W HN 0.118 nan 8.180 nan 0.000 0.551 86 K N 0.154 120.165 120.400 -0.649 0.000 2.097 86 K HA -0.125 4.168 4.320 -0.046 0.000 0.205 86 K C 2.083 178.480 176.600 -0.340 0.000 1.050 86 K CA 1.019 56.946 56.287 -0.601 0.000 0.938 86 K CB -0.086 32.190 32.500 -0.374 0.000 0.718 86 K HN -0.207 nan 8.250 nan 0.000 0.442 87 K N 0.422 120.642 120.400 -0.300 0.000 2.097 87 K HA -0.057 4.236 4.320 -0.046 0.000 0.205 87 K C 1.677 178.199 176.600 -0.129 0.000 1.050 87 K CA 1.115 57.283 56.287 -0.198 0.000 0.938 87 K CB 0.049 32.431 32.500 -0.197 0.000 0.718 87 K HN 0.107 nan 8.250 nan 0.000 0.442 88 R N -0.138 120.284 120.500 -0.130 0.000 2.334 88 R HA 0.042 4.355 4.340 -0.046 0.000 0.220 88 R C 0.422 176.691 176.300 -0.052 0.000 0.917 88 R CA 0.446 56.506 56.100 -0.068 0.000 1.073 88 R CB 0.259 30.540 30.300 -0.031 0.000 1.056 88 R HN 0.325 nan 8.270 nan 0.000 0.506 89 G N 0.858 109.611 108.800 -0.079 0.000 2.221 89 G HA2 -0.259 3.673 3.960 -0.046 0.000 0.265 89 G HA3 -0.259 3.673 3.960 -0.046 0.000 0.265 89 G C -0.366 174.632 174.900 0.164 0.000 1.041 89 G CA 0.160 45.291 45.100 0.051 0.000 0.807 89 G HN 0.563 nan 8.290 nan 0.000 0.502 90 W N -2.007 119.278 121.300 -0.026 0.000 4.949 90 W HA -0.178 4.455 4.660 -0.045 0.000 0.380 90 W C 0.806 177.191 176.519 -0.223 0.000 1.446 90 W CA 1.125 58.387 57.345 -0.139 0.000 0.869 90 W CB -1.491 27.899 29.460 -0.118 0.000 2.591 90 W HN 0.550 nan 8.180 nan 0.000 1.398 91 K N -0.420 119.958 120.400 -0.037 0.000 2.385 91 K HA 0.602 4.895 4.320 -0.046 0.000 0.248 91 K C 0.765 177.327 176.600 -0.064 0.000 0.955 91 K CA -0.416 55.835 56.287 -0.060 0.000 0.816 91 K CB 1.707 34.198 32.500 -0.016 0.000 1.250 91 K HN -0.073 nan 8.250 nan 0.000 0.434 92 T N -1.794 112.719 114.554 -0.069 0.000 2.788 92 T HA 0.269 4.592 4.350 -0.046 0.000 0.280 92 T C 1.211 175.903 174.700 -0.013 0.000 0.984 92 T CA -0.304 61.777 62.100 -0.032 0.000 0.972 92 T CB 1.295 70.130 68.868 -0.055 0.000 1.039 92 T HN 0.566 nan 8.240 nan 0.000 0.530 93 A N 0.673 123.489 122.820 -0.007 0.000 2.121 93 A HA 0.011 4.303 4.320 -0.046 0.000 0.218 93 A C 1.561 179.137 177.584 -0.014 0.000 1.154 93 A CA 1.312 53.344 52.037 -0.009 0.000 0.679 93 A CB -0.901 18.093 19.000 -0.009 0.000 0.795 93 A HN 0.941 nan 8.150 nan 0.000 0.458 94 D N -2.004 118.385 120.400 -0.018 0.000 2.358 94 D HA 0.422 5.034 4.640 -0.046 0.000 0.224 94 D C 0.631 176.919 176.300 -0.020 0.000 1.123 94 D CA 0.372 54.361 54.000 -0.018 0.000 0.833 94 D CB -0.440 40.348 40.800 -0.019 0.000 0.946 94 D HN 0.850 nan 8.370 nan 0.000 0.505 95 A N -0.569 122.239 122.820 -0.020 0.000 2.925 95 A HA -0.276 4.017 4.320 -0.046 0.000 0.265 95 A C 0.133 177.702 177.584 -0.026 0.000 1.419 95 A CA 0.990 53.016 52.037 -0.019 0.000 0.807 95 A CB -2.464 16.527 19.000 -0.014 0.000 1.043 95 A HN 0.410 nan 8.150 nan 0.000 0.600 96 K N -0.448 119.930 120.400 -0.037 0.000 2.185 96 K HA 0.629 4.922 4.320 -0.046 0.000 0.240 96 K C -2.844 173.719 176.600 -0.062 0.000 0.983 96 K CA -2.450 53.810 56.287 -0.044 0.000 0.873 96 K CB 0.990 33.462 32.500 -0.046 0.000 1.118 96 K HN 0.079 nan 8.250 nan 0.000 0.441 97 P HA -0.065 nan 4.420 nan 0.000 0.268 97 P C -0.414 176.803 177.300 -0.139 0.000 1.204 97 P CA -0.418 62.634 63.100 -0.080 0.000 0.768 97 P CB 0.392 32.051 31.700 -0.069 0.000 0.842 98 V N 1.248 121.022 119.914 -0.233 0.000 3.139 98 V HA 0.124 4.216 4.120 -0.046 0.000 0.307 98 V C 0.529 176.494 176.094 -0.215 0.000 1.095 98 V CA -0.402 61.666 62.300 -0.388 0.000 1.160 98 V CB 0.038 31.246 31.823 -1.025 0.000 1.003 98 V HN 0.352 nan 8.190 nan 0.000 0.489 99 K N 3.244 123.556 120.400 -0.146 0.000 2.447 99 K HA 0.053 4.345 4.320 -0.046 0.000 0.281 99 K C 0.351 177.035 176.600 0.140 0.000 1.031 99 K CA 0.680 56.968 56.287 0.002 0.000 1.019 99 K CB -0.152 32.396 32.500 0.080 0.000 0.918 99 K HN 1.013 nan 8.250 nan 0.000 0.476 100 N N 1.336 120.097 118.700 0.101 0.000 2.741 100 N HA -0.204 4.508 4.740 -0.046 0.000 0.250 100 N C 0.782 176.372 175.510 0.133 0.000 1.115 100 N CA 0.839 53.962 53.050 0.121 0.000 0.724 100 N CB -1.721 36.882 38.487 0.193 0.000 1.090 100 N HN 0.435 nan 8.380 nan 0.000 0.558 101 V N 1.244 121.179 119.914 0.035 0.000 2.380 101 V HA -0.314 3.778 4.120 -0.046 0.000 0.251 101 V C 2.275 178.290 176.094 -0.130 0.000 1.063 101 V CA 2.876 65.142 62.300 -0.056 0.000 1.055 101 V CB -0.149 31.592 31.823 -0.138 0.000 0.657 101 V HN 0.538 nan 8.190 nan 0.000 0.455 102 D N -0.383 119.957 120.400 -0.100 0.000 2.123 102 D HA -0.246 4.366 4.640 -0.046 0.000 0.196 102 D C 2.024 178.258 176.300 -0.110 0.000 0.992 102 D CA 2.166 56.096 54.000 -0.116 0.000 0.833 102 D CB -0.605 40.145 40.800 -0.084 0.000 0.954 102 D HN 0.522 nan 8.370 nan 0.000 0.455 103 L N -1.481 119.686 121.223 -0.093 0.000 2.095 103 L HA 0.034 4.347 4.340 -0.046 0.000 0.204 103 L C 2.764 179.579 176.870 -0.091 0.000 1.080 103 L CA 0.653 55.412 54.840 -0.134 0.000 0.759 103 L CB -0.569 41.368 42.059 -0.203 0.000 0.914 103 L HN 0.055 nan 8.230 nan 0.000 0.439 104 W N 0.681 121.993 121.300 0.020 0.000 2.363 104 W HA -0.184 4.452 4.660 -0.040 0.000 0.296 104 W C 2.773 179.265 176.519 -0.045 0.000 1.212 104 W CA 0.612 58.033 57.345 0.127 0.000 1.260 104 W CB -0.072 29.583 29.460 0.325 0.000 1.131 104 W HN 0.178 nan 8.180 nan 0.000 0.530 105 Q N -0.124 119.567 119.800 -0.182 0.000 2.119 105 Q HA -0.198 4.114 4.340 -0.046 0.000 0.201 105 Q C 2.219 178.164 176.000 -0.091 0.000 0.972 105 Q CA 1.294 56.864 55.803 -0.389 0.000 0.847 105 Q CB -0.344 28.023 28.738 -0.618 0.000 0.903 105 Q HN 0.308 nan 8.270 nan 0.000 0.433 106 R N 0.423 120.884 120.500 -0.064 0.000 2.075 106 R HA -0.154 4.158 4.340 -0.046 0.000 0.232 106 R C 2.247 178.569 176.300 0.037 0.000 1.126 106 R CA 0.860 56.945 56.100 -0.025 0.000 0.963 106 R CB -0.207 30.059 30.300 -0.055 0.000 0.858 106 R HN 0.170 nan 8.270 nan 0.000 0.435 107 L N 1.273 122.544 121.223 0.080 0.000 1.994 107 L HA -0.187 4.125 4.340 -0.046 0.000 0.208 107 L C 1.713 178.727 176.870 0.240 0.000 1.071 107 L CA 2.396 57.328 54.840 0.154 0.000 0.745 107 L CB -0.808 41.363 42.059 0.188 0.000 0.892 107 L HN 0.231 nan 8.230 nan 0.000 0.431 108 D N -0.776 119.810 120.400 0.311 0.000 2.133 108 D HA -0.246 4.367 4.640 -0.046 0.000 0.195 108 D C 2.059 178.495 176.300 0.226 0.000 0.997 108 D CA 1.621 55.823 54.000 0.338 0.000 0.840 108 D CB -0.063 41.020 40.800 0.472 0.000 0.947 108 D HN 0.489 nan 8.370 nan 0.000 0.452 109 A N 0.163 123.075 122.820 0.153 0.000 1.898 109 A HA 0.115 4.407 4.320 -0.046 0.000 0.216 109 A C 2.354 179.996 177.584 0.098 0.000 1.181 109 A CA 1.956 54.055 52.037 0.103 0.000 0.620 109 A CB -0.959 18.076 19.000 0.057 0.000 0.819 109 A HN 0.332 nan 8.150 nan 0.000 0.442 110 A N -0.320 122.565 122.820 0.109 0.000 1.930 110 A HA 0.047 4.340 4.320 -0.046 0.000 0.217 110 A C 2.129 179.828 177.584 0.193 0.000 1.175 110 A CA 1.271 53.383 52.037 0.124 0.000 0.627 110 A CB -0.516 18.539 19.000 0.092 0.000 0.815 110 A HN 0.460 nan 8.150 nan 0.000 0.443 111 L N -0.751 120.595 121.223 0.205 0.000 2.046 111 L HA -0.113 4.200 4.340 -0.046 0.000 0.208 111 L C 2.527 179.501 176.870 0.173 0.000 1.077 111 L CA 1.115 56.096 54.840 0.235 0.000 0.747 111 L CB -0.638 41.602 42.059 0.302 0.000 0.896 111 L HN 0.498 nan 8.230 nan 0.000 0.432 112 G N -1.443 107.432 108.800 0.126 0.000 2.956 112 G HA2 -0.096 3.837 3.960 -0.046 0.000 0.207 112 G HA3 -0.096 3.837 3.960 -0.046 0.000 0.207 112 G C 1.311 176.206 174.900 -0.010 0.000 1.162 112 G CA -0.053 45.089 45.100 0.071 0.000 0.796 112 G HN 0.267 nan 8.290 nan 0.000 0.527 113 Q N -0.262 119.487 119.800 -0.085 0.000 2.281 113 Q HA 0.154 4.467 4.340 -0.046 0.000 0.215 113 Q C -0.146 175.590 176.000 -0.439 0.000 0.867 113 Q CA 0.387 56.057 55.803 -0.222 0.000 0.940 113 Q CB 0.714 29.218 28.738 -0.390 0.000 1.111 113 Q HN 0.698 nan 8.270 nan 0.000 0.513 114 H N -0.864 118.260 119.070 0.090 0.000 2.949 114 H HA 0.364 4.893 4.556 -0.045 0.000 0.356 114 H C -0.724 174.600 175.328 -0.007 0.000 1.212 114 H CA -0.736 55.336 56.048 0.039 0.000 1.136 114 H CB 1.125 30.876 29.762 -0.018 0.000 1.869 114 H HN -0.181 nan 8.280 nan 0.000 0.556 115 Q N 1.787 121.659 119.800 0.119 0.000 2.368 115 Q HA 0.412 4.724 4.340 -0.046 0.000 0.256 115 Q C -0.609 175.366 176.000 -0.042 0.000 0.980 115 Q CA -0.304 55.515 55.803 0.026 0.000 0.887 115 Q CB 1.411 30.154 28.738 0.008 0.000 1.221 115 Q HN 0.329 nan 8.270 nan 0.000 0.458 116 I N 2.076 122.593 120.570 -0.088 0.000 2.404 116 I HA 0.419 4.561 4.170 -0.046 0.000 0.293 116 I C -0.302 175.632 176.117 -0.306 0.000 0.992 116 I CA -0.830 60.303 61.300 -0.279 0.000 1.149 116 I CB 1.617 39.374 38.000 -0.405 0.000 1.315 116 I HN 0.470 nan 8.210 nan 0.000 0.446 117 K N 6.158 126.313 120.400 -0.408 0.000 2.358 117 K HA 0.402 4.694 4.320 -0.046 0.000 0.260 117 K C -1.808 174.476 176.600 -0.527 0.000 0.956 117 K CA -0.435 55.663 56.287 -0.316 0.000 0.834 117 K CB 1.267 33.641 32.500 -0.210 0.000 1.102 117 K HN 0.468 nan 8.250 nan 0.000 0.431 118 W N 2.891 123.959 121.300 -0.386 0.000 2.390 118 W HA 0.264 4.896 4.660 -0.048 0.000 0.312 118 W C -0.122 175.903 176.519 -0.823 0.000 1.123 118 W CA -0.444 56.457 57.345 -0.740 0.000 1.202 118 W CB 1.348 30.208 29.460 -1.001 0.000 1.251 118 W HN 0.507 nan 8.180 nan 0.000 0.511 119 E N 3.713 123.588 120.200 -0.543 0.000 2.267 119 E HA 0.176 4.498 4.350 -0.046 0.000 0.248 119 E C -1.416 175.084 176.600 -0.167 0.000 0.899 119 E CA -0.713 55.497 56.400 -0.317 0.000 0.764 119 E CB 0.509 30.136 29.700 -0.122 0.000 1.227 119 E HN 0.524 nan 8.360 nan 0.000 0.421 120 W N 5.586 126.952 121.300 0.110 0.000 2.546 120 W HA 0.223 4.854 4.660 -0.048 0.000 0.323 120 W C 0.518 177.061 176.519 0.040 0.000 1.272 120 W CA -0.970 56.419 57.345 0.072 0.000 1.404 120 W CB 0.553 30.034 29.460 0.035 0.000 1.411 120 W HN 0.210 nan 8.180 nan 0.000 0.480 121 V N 0.807 120.875 119.914 0.257 0.000 2.966 121 V HA 0.535 4.627 4.120 -0.046 0.000 0.317 121 V C 0.075 176.213 176.094 0.074 0.000 1.070 121 V CA -1.616 60.743 62.300 0.099 0.000 1.008 121 V CB 1.454 33.294 31.823 0.027 0.000 1.070 121 V HN 0.280 nan 8.190 nan 0.000 0.457 122 K N 1.547 121.927 120.400 -0.033 0.000 2.172 122 K HA 0.392 4.685 4.320 -0.046 0.000 0.276 122 K C 1.366 177.918 176.600 -0.080 0.000 1.013 122 K CA 0.255 56.510 56.287 -0.055 0.000 0.913 122 K CB 1.591 33.992 32.500 -0.166 0.000 1.055 122 K HN 1.010 nan 8.250 nan 0.000 0.461 123 G N 2.519 111.348 108.800 0.048 0.000 2.547 123 G HA2 -0.294 3.638 3.960 -0.046 0.000 0.221 123 G HA3 -0.294 3.638 3.960 -0.046 0.000 0.221 123 G C 1.043 175.985 174.900 0.071 0.000 1.140 123 G CA 1.146 46.295 45.100 0.081 0.000 0.760 123 G HN 0.829 nan 8.290 nan 0.000 0.583 124 H N -0.939 118.145 119.070 0.024 0.000 2.539 124 H HA 0.553 5.082 4.556 -0.046 0.000 0.269 124 H C 1.149 176.480 175.328 0.005 0.000 0.980 124 H CA 0.611 56.669 56.048 0.015 0.000 1.152 124 H CB 0.129 29.900 29.762 0.015 0.000 1.407 124 H HN 0.303 nan 8.280 nan 0.000 0.564 125 A N 1.031 123.585 122.820 -0.443 0.000 2.795 125 A HA 0.486 4.778 4.320 -0.046 0.000 0.282 125 A C 0.929 178.363 177.584 -0.251 0.000 0.964 125 A CA -0.047 51.784 52.037 -0.344 0.000 1.045 125 A CB -0.229 18.475 19.000 -0.493 0.000 1.174 125 A HN 0.487 nan 8.150 nan 0.000 0.493 126 G N -0.728 107.968 108.800 -0.173 0.000 2.543 126 G HA2 0.484 4.416 3.960 -0.046 0.000 0.290 126 G HA3 0.484 4.416 3.960 -0.046 0.000 0.290 126 G C -0.134 174.631 174.900 -0.225 0.000 1.310 126 G CA -0.390 44.593 45.100 -0.194 0.000 1.025 126 G HN 0.469 nan 8.290 nan 0.000 0.502 127 H N -0.379 118.720 119.070 0.049 0.000 2.505 127 H HA 0.190 4.717 4.556 -0.047 0.000 0.358 127 H C -1.321 173.974 175.328 -0.054 0.000 1.304 127 H CA -1.660 54.389 56.048 0.002 0.000 1.393 127 H CB 1.152 30.922 29.762 0.014 0.000 1.591 127 H HN 0.134 nan 8.280 nan 0.000 0.595 128 P HA -0.121 nan 4.420 nan 0.000 0.219 128 P C 0.800 178.036 177.300 -0.106 0.000 1.146 128 P CA 1.315 64.397 63.100 -0.029 0.000 0.808 128 P CB 0.353 32.027 31.700 -0.043 0.000 0.779 129 E N -0.449 119.598 120.200 -0.255 0.000 2.107 129 E HA -0.130 4.192 4.350 -0.046 0.000 0.191 129 E C 1.668 178.167 176.600 -0.168 0.000 0.982 129 E CA 1.054 57.191 56.400 -0.439 0.000 0.809 129 E CB -0.997 27.906 29.700 -1.329 0.000 0.756 129 E HN 0.382 nan 8.360 nan 0.000 0.459 130 N N 0.810 119.504 118.700 -0.010 0.000 2.188 130 N HA -0.124 4.588 4.740 -0.046 0.000 0.184 130 N C 1.396 176.948 175.510 0.070 0.000 1.018 130 N CA 1.184 54.309 53.050 0.126 0.000 0.858 130 N CB -0.048 38.544 38.487 0.175 0.000 0.989 130 N HN 0.227 nan 8.380 nan 0.000 0.426 131 E N 0.507 120.725 120.200 0.031 0.000 2.110 131 E HA -0.125 4.197 4.350 -0.046 0.000 0.193 131 E C 1.942 178.557 176.600 0.024 0.000 0.988 131 E CA 0.689 57.106 56.400 0.028 0.000 0.804 131 E CB -0.038 29.670 29.700 0.014 0.000 0.745 131 E HN 0.287 nan 8.360 nan 0.000 0.458 132 R N 0.232 120.734 120.500 0.003 0.000 2.081 132 R HA -0.125 4.187 4.340 -0.046 0.000 0.235 132 R C 2.399 178.721 176.300 0.037 0.000 1.131 132 R CA 1.280 57.383 56.100 0.004 0.000 0.960 132 R CB -0.329 29.954 30.300 -0.027 0.000 0.856 132 R HN 0.248 nan 8.270 nan 0.000 0.436 133 C N 0.265 119.604 119.300 0.066 0.000 2.398 133 C HA -0.150 4.283 4.460 -0.046 0.000 0.276 133 C C 2.317 177.367 174.990 0.101 0.000 1.222 133 C CA 1.107 60.194 59.018 0.114 0.000 1.746 133 C CB -0.861 26.981 27.740 0.169 0.000 2.039 133 C HN 0.589 nan 8.230 nan 0.000 0.470 134 D N 0.421 120.873 120.400 0.087 0.000 2.104 134 D HA -0.188 4.425 4.640 -0.046 0.000 0.194 134 D C 2.166 178.498 176.300 0.052 0.000 0.994 134 D CA 1.872 55.916 54.000 0.074 0.000 0.830 134 D CB -0.429 40.411 40.800 0.066 0.000 0.959 134 D HN 0.669 nan 8.370 nan 0.000 0.452 135 E N -0.507 119.717 120.200 0.039 0.000 2.077 135 E HA -0.156 4.166 4.350 -0.046 0.000 0.193 135 E C 2.375 178.987 176.600 0.019 0.000 0.989 135 E CA 0.751 57.165 56.400 0.024 0.000 0.800 135 E CB -0.173 29.536 29.700 0.015 0.000 0.746 135 E HN 0.356 nan 8.360 nan 0.000 0.452 136 L N 0.495 121.733 121.223 0.025 0.000 2.056 136 L HA -0.114 4.199 4.340 -0.046 0.000 0.207 136 L C 2.741 179.614 176.870 0.005 0.000 1.078 136 L CA 1.006 55.853 54.840 0.011 0.000 0.749 136 L CB -0.502 41.572 42.059 0.024 0.000 0.901 136 L HN 0.221 nan 8.230 nan 0.000 0.433 137 A N 0.170 123.013 122.820 0.038 0.000 1.908 137 A HA -0.236 4.057 4.320 -0.046 0.000 0.218 137 A C 2.417 180.017 177.584 0.027 0.000 1.181 137 A CA 1.721 53.787 52.037 0.048 0.000 0.627 137 A CB -0.512 18.546 19.000 0.097 0.000 0.818 137 A HN 0.317 nan 8.150 nan 0.000 0.445 138 R N -0.828 119.688 120.500 0.027 0.000 2.075 138 R HA -0.057 4.256 4.340 -0.046 0.000 0.232 138 R C 2.535 178.837 176.300 0.003 0.000 1.126 138 R CA 1.178 57.289 56.100 0.018 0.000 0.963 138 R CB -0.444 29.868 30.300 0.020 0.000 0.858 138 R HN 0.525 nan 8.270 nan 0.000 0.435 139 A N 1.189 124.006 122.820 -0.005 0.000 1.902 139 A HA -0.114 4.178 4.320 -0.046 0.000 0.217 139 A C 2.359 179.926 177.584 -0.029 0.000 1.181 139 A CA 1.670 53.698 52.037 -0.016 0.000 0.623 139 A CB -0.644 18.345 19.000 -0.019 0.000 0.818 139 A HN 0.402 nan 8.150 nan 0.000 0.443 140 A N -0.152 122.643 122.820 -0.041 0.000 1.940 140 A HA 0.131 4.424 4.320 -0.046 0.000 0.219 140 A C 2.419 179.976 177.584 -0.044 0.000 1.176 140 A CA 2.039 54.036 52.037 -0.068 0.000 0.631 140 A CB -0.894 18.033 19.000 -0.121 0.000 0.814 140 A HN 1.107 nan 8.150 nan 0.000 0.446 141 A N -1.555 121.256 122.820 -0.014 0.000 2.067 141 A HA 0.021 4.313 4.320 -0.046 0.000 0.219 141 A C 1.896 179.476 177.584 -0.007 0.000 1.158 141 A CA 1.547 53.586 52.037 0.003 0.000 0.661 141 A CB -0.335 18.674 19.000 0.016 0.000 0.801 141 A HN 0.399 nan 8.150 nan 0.000 0.452 142 M N -0.626 118.966 119.600 -0.013 0.000 2.556 142 M HA 0.120 4.572 4.480 -0.046 0.000 0.245 142 M C 0.651 176.938 176.300 -0.021 0.000 1.128 142 M CA 0.460 55.751 55.300 -0.014 0.000 1.069 142 M CB -0.897 31.696 32.600 -0.013 0.000 1.469 142 M HN 0.580 nan 8.290 nan 0.000 0.494 143 N N 1.193 119.874 118.700 -0.031 0.000 2.700 143 N HA 0.147 4.859 4.740 -0.046 0.000 0.242 143 N C -2.860 172.615 175.510 -0.058 0.000 1.541 143 N CA -0.748 52.279 53.050 -0.039 0.000 0.764 143 N CB 1.645 40.108 38.487 -0.039 0.000 1.319 143 N HN -0.067 nan 8.380 nan 0.000 0.518 144 P HA 0.128 nan 4.420 nan 0.000 0.271 144 P C 0.542 177.787 177.300 -0.093 0.000 1.220 144 P CA 0.219 63.273 63.100 -0.077 0.000 0.768 144 P CB 1.418 33.097 31.700 -0.036 0.000 0.848 145 T N -0.072 114.392 114.554 -0.151 0.000 3.004 145 T HA 0.268 4.590 4.350 -0.046 0.000 0.266 145 T C 0.566 175.174 174.700 -0.153 0.000 0.986 145 T CA -0.072 61.951 62.100 -0.128 0.000 0.902 145 T CB -0.038 68.764 68.868 -0.110 0.000 1.118 145 T HN 0.186 nan 8.240 nan 0.000 0.522 146 L N 0.944 122.006 121.223 -0.269 0.000 2.303 146 L HA 0.675 4.987 4.340 -0.046 0.000 0.266 146 L C -0.269 176.567 176.870 -0.056 0.000 1.011 146 L CA -1.200 53.489 54.840 -0.252 0.000 0.818 146 L CB 2.059 43.786 42.059 -0.554 0.000 1.326 146 L HN 0.140 nan 8.230 nan 0.000 0.435 147 E N 0.780 121.036 120.200 0.093 0.000 2.175 147 E HA 0.088 4.410 4.350 -0.046 0.000 0.278 147 E C -1.264 175.547 176.600 0.351 0.000 0.969 147 E CA -0.629 55.885 56.400 0.189 0.000 0.796 147 E CB 1.403 31.171 29.700 0.113 0.000 1.104 147 E HN 0.457 nan 8.360 nan 0.000 0.395 148 D N 3.702 124.286 120.400 0.307 0.000 2.468 148 D HA 0.093 4.705 4.640 -0.046 0.000 0.218 148 D C 0.519 176.891 176.300 0.121 0.000 1.155 148 D CA -0.012 54.069 54.000 0.136 0.000 0.924 148 D CB 0.860 41.621 40.800 -0.064 0.000 1.029 148 D HN 0.399 nan 8.370 nan 0.000 0.515 149 T N 2.072 116.691 114.554 0.107 0.000 2.652 149 T HA -0.104 4.219 4.350 -0.046 0.000 0.267 149 T C 1.757 176.492 174.700 0.058 0.000 1.039 149 T CA 1.691 63.838 62.100 0.079 0.000 1.153 149 T CB -0.283 68.624 68.868 0.064 0.000 0.863 149 T HN 0.579 nan 8.240 nan 0.000 0.428 150 G N -0.395 108.425 108.800 0.034 0.000 2.708 150 G HA2 -0.068 3.865 3.960 -0.046 0.000 0.210 150 G HA3 -0.068 3.865 3.960 -0.046 0.000 0.210 150 G C 0.329 175.246 174.900 0.029 0.000 1.141 150 G CA -0.153 44.952 45.100 0.009 0.000 0.788 150 G HN 0.579 nan 8.290 nan 0.000 0.531 151 Y N 1.021 121.297 120.300 -0.040 0.000 2.346 151 Y HA 0.482 5.006 4.550 -0.044 0.000 0.330 151 Y C 0.077 175.963 175.900 -0.023 0.000 1.178 151 Y CA -0.537 57.541 58.100 -0.037 0.000 1.331 151 Y CB 0.742 39.180 38.460 -0.037 0.000 1.253 151 Y HN 0.126 nan 8.280 nan 0.000 0.529 152 Q N 3.676 122.840 119.800 -1.059 0.000 2.331 152 Q HA 0.347 4.659 4.340 -0.046 0.000 0.272 152 Q C 0.054 175.509 176.000 -0.908 0.000 1.062 152 Q CA -0.749 54.579 55.803 -0.790 0.000 0.806 152 Q CB 2.320 30.842 28.738 -0.361 0.000 1.312 152 Q HN 0.692 nan 8.270 nan 0.000 0.431 153 V N 1.364 120.959 119.914 -0.532 0.000 2.809 153 V HA -0.166 3.926 4.120 -0.046 0.000 0.256 153 V C 0.613 176.607 176.094 -0.166 0.000 1.080 153 V CA 1.495 63.647 62.300 -0.246 0.000 1.102 153 V CB -0.315 31.466 31.823 -0.070 0.000 0.705 153 V HN 0.665 nan 8.190 nan 0.000 0.475 154 E N -0.168 119.924 120.200 -0.181 0.000 4.505 154 E HA 0.187 4.510 4.350 -0.046 0.000 0.553 154 E C 0.832 177.364 176.600 -0.112 0.000 1.022 154 E CA -0.111 56.214 56.400 -0.125 0.000 3.619 154 E CB -0.561 29.067 29.700 -0.119 0.000 2.034 154 E HN 0.035 nan 8.360 nan 0.000 0.479 155 V N 0.000 119.856 119.914 -0.096 0.000 2.409 155 V HA 0.000 4.092 4.120 -0.046 0.000 0.244 155 V CA 0.000 62.251 62.300 -0.081 0.000 1.235 155 V CB 0.000 31.775 31.823 -0.081 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556