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 1wsj_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLKQVEIFTD GSCLGNPGPG GYGAILRYRG REKTFSAGYT RTTNNRMELM DATA SEQUENCE AAIVALEALK EHCEVILSTD SQYVRQGITQ WIHNWKARGW KTADKKPVKN DATA SEQUENCE VDLWQRLDAA LGQHQIKWEW VKXXAGHPEN ERCDELARAA AMNPTLEDTG DATA SEQUENCE YQV 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.038 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 L N 3.711 124.961 121.223 0.046 0.000 2.399 2 L HA 0.454 4.816 4.340 0.036 0.000 0.266 2 L C 0.194 177.098 176.870 0.055 0.000 1.114 2 L CA -0.730 54.140 54.840 0.049 0.000 0.804 2 L CB 1.024 43.114 42.059 0.051 0.000 1.146 2 L HN 0.667 nan 8.230 nan 0.000 0.451 3 K N 2.070 122.485 120.400 0.026 0.000 2.401 3 K HA 0.089 4.431 4.320 0.036 0.000 0.278 3 K C -0.375 176.246 176.600 0.034 0.000 1.018 3 K CA 0.000 56.302 56.287 0.025 0.000 0.981 3 K CB 0.636 32.962 32.500 -0.289 0.000 0.933 3 K HN 0.452 nan 8.250 nan 0.000 0.477 4 Q N 3.074 122.964 119.800 0.151 0.000 2.347 4 Q HA 0.276 4.638 4.340 0.036 0.000 0.262 4 Q C -1.294 174.789 176.000 0.139 0.000 0.980 4 Q CA -0.629 55.224 55.803 0.082 0.000 0.867 4 Q CB 1.151 29.929 28.738 0.066 0.000 1.242 4 Q HN 0.323 nan 8.270 nan 0.000 0.453 5 V N 3.408 123.326 119.914 0.008 0.000 2.667 5 V HA 0.395 4.537 4.120 0.036 0.000 0.308 5 V C -0.375 175.672 176.094 -0.078 0.000 1.048 5 V CA -0.801 61.505 62.300 0.010 0.000 0.928 5 V CB 1.939 33.699 31.823 -0.105 0.000 1.004 5 V HN 0.789 nan 8.190 nan 0.000 0.444 6 E N 3.262 123.432 120.200 -0.050 0.000 2.175 6 E HA 0.641 5.013 4.350 0.036 0.000 0.278 6 E C -1.230 175.214 176.600 -0.260 0.000 0.969 6 E CA -0.398 55.888 56.400 -0.190 0.000 0.796 6 E CB 2.097 31.765 29.700 -0.054 0.000 1.104 6 E HN 0.486 nan 8.360 nan 0.000 0.395 7 I N 3.158 123.419 120.570 -0.515 0.000 2.582 7 I HA 0.404 4.596 4.170 0.036 0.000 0.292 7 I C -1.066 174.656 176.117 -0.658 0.000 1.066 7 I CA -0.780 60.284 61.300 -0.393 0.000 1.053 7 I CB 1.280 39.108 38.000 -0.288 0.000 1.241 7 I HN 0.400 nan 8.210 nan 0.000 0.421 8 F N 2.625 122.582 119.950 0.012 0.000 2.540 8 F HA 0.648 5.194 4.527 0.032 0.000 0.317 8 F C 0.259 176.100 175.800 0.068 0.000 1.104 8 F CA -0.624 57.400 58.000 0.041 0.000 0.913 8 F CB 2.414 41.451 39.000 0.062 0.000 1.170 8 F HN 0.364 nan 8.300 nan 0.000 0.450 9 T N -1.126 113.568 114.554 0.233 0.000 2.896 9 T HA 0.763 5.135 4.350 0.036 0.000 0.297 9 T C -1.770 173.050 174.700 0.200 0.000 1.108 9 T CA -0.613 61.605 62.100 0.196 0.000 1.004 9 T CB 2.651 71.598 68.868 0.131 0.000 1.159 9 T HN 0.517 nan 8.240 nan 0.000 0.499 10 D N -1.074 119.445 120.400 0.197 0.000 2.663 10 D HA 0.664 5.325 4.640 0.036 0.000 0.233 10 D C -0.848 175.565 176.300 0.188 0.000 1.240 10 D CA -0.001 54.105 54.000 0.176 0.000 0.774 10 D CB 2.073 42.965 40.800 0.154 0.000 1.443 10 D HN 1.089 nan 8.370 nan 0.000 0.441 11 G N -0.085 108.808 108.800 0.154 0.000 2.667 11 G HA2 0.649 4.631 3.960 0.036 0.000 0.298 11 G HA3 0.649 4.631 3.960 0.036 0.000 0.298 11 G C -1.298 173.663 174.900 0.102 0.000 1.377 11 G CA -0.463 44.727 45.100 0.149 0.000 0.964 11 G HN 0.676 nan 8.290 nan 0.000 0.493 12 S N -1.620 114.131 115.700 0.085 0.000 2.570 12 S HA 0.759 5.250 4.470 0.036 0.000 0.270 12 S C -1.285 173.338 174.600 0.037 0.000 1.149 12 S CA -0.891 57.341 58.200 0.054 0.000 0.837 12 S CB 1.677 64.907 63.200 0.050 0.000 1.124 12 S HN 1.605 nan 8.310 nan 0.000 0.465 13 C N 2.198 121.509 119.300 0.018 0.000 2.782 13 C HA 0.575 5.056 4.460 0.036 0.000 0.328 13 C C -0.804 174.184 174.990 -0.002 0.000 1.145 13 C CA -0.729 58.290 59.018 0.002 0.000 1.358 13 C CB 0.346 28.074 27.740 -0.020 0.000 1.841 13 C HN 0.992 nan 8.230 nan 0.000 0.477 14 L N 6.167 127.387 121.223 -0.006 0.000 2.583 14 L HA 0.556 4.918 4.340 0.036 0.000 0.239 14 L C 0.990 177.853 176.870 -0.012 0.000 1.347 14 L CA 0.950 55.787 54.840 -0.005 0.000 1.246 14 L CB -0.662 41.394 42.059 -0.004 0.000 1.496 14 L HN 1.088 nan 8.230 nan 0.000 0.413 15 G N 0.720 109.512 108.800 -0.013 0.000 2.351 15 G HA2 -0.068 3.913 3.960 0.036 0.000 0.353 15 G HA3 -0.068 3.913 3.960 0.036 0.000 0.353 15 G C -1.538 173.351 174.900 -0.020 0.000 1.358 15 G CA -0.889 44.203 45.100 -0.014 0.000 0.995 15 G HN 0.251 nan 8.290 nan 0.000 0.611 16 N N 1.165 119.859 118.700 -0.009 0.000 2.707 16 N HA 0.537 5.298 4.740 0.036 0.000 0.249 16 N C -1.375 174.152 175.510 0.027 0.000 1.299 16 N CA -0.734 52.317 53.050 0.001 0.000 0.769 16 N CB 1.307 39.799 38.487 0.009 0.000 1.236 16 N HN 0.684 nan 8.380 nan 0.000 0.524 17 P HA 0.823 nan 4.420 nan 0.000 0.302 17 P C -0.025 177.228 177.300 -0.079 0.000 1.307 17 P CA -0.349 62.705 63.100 -0.077 0.000 0.754 17 P CB 1.177 32.760 31.700 -0.194 0.000 1.298 18 G N -1.714 107.010 108.800 -0.127 0.000 2.315 18 G HA2 0.351 4.332 3.960 0.036 0.000 0.294 18 G HA3 0.351 4.332 3.960 0.036 0.000 0.294 18 G C -3.424 171.431 174.900 -0.076 0.000 1.300 18 G CA -0.849 44.205 45.100 -0.077 0.000 0.843 18 G HN 0.329 nan 8.290 nan 0.000 0.527 19 P HA 0.477 nan 4.420 nan 0.000 0.271 19 P C 0.325 177.623 177.300 -0.003 0.000 1.216 19 P CA 0.619 63.710 63.100 -0.016 0.000 0.771 19 P CB 1.405 33.099 31.700 -0.010 0.000 0.864 20 G N 0.846 109.666 108.800 0.033 0.000 2.708 20 G HA2 0.764 4.745 3.960 0.036 0.000 0.289 20 G HA3 0.764 4.745 3.960 0.036 0.000 0.289 20 G C -1.203 173.767 174.900 0.117 0.000 1.416 20 G CA -0.786 44.344 45.100 0.051 0.000 0.829 20 G HN 0.666 nan 8.290 nan 0.000 0.480 21 G N -1.734 107.134 108.800 0.114 0.000 2.608 21 G HA2 0.731 4.713 3.960 0.036 0.000 0.291 21 G HA3 0.731 4.713 3.960 0.036 0.000 0.291 21 G C -1.680 173.312 174.900 0.154 0.000 1.425 21 G CA -0.321 44.849 45.100 0.117 0.000 0.787 21 G HN 1.502 nan 8.290 nan 0.000 0.484 22 Y N -1.632 118.751 120.300 0.139 0.000 2.605 22 Y HA 0.884 5.455 4.550 0.035 0.000 0.343 22 Y C 0.025 175.997 175.900 0.121 0.000 1.036 22 Y CA -1.516 56.654 58.100 0.116 0.000 1.065 22 Y CB 1.793 40.321 38.460 0.113 0.000 1.288 22 Y HN 1.030 nan 8.280 nan 0.000 0.481 23 G N 0.202 109.220 108.800 0.364 0.000 2.682 23 G HA2 0.784 4.766 3.960 0.036 0.000 0.300 23 G HA3 0.784 4.766 3.960 0.036 0.000 0.300 23 G C -2.045 173.062 174.900 0.344 0.000 1.391 23 G CA -0.573 44.692 45.100 0.275 0.000 0.990 23 G HN 1.267 nan 8.290 nan 0.000 0.501 24 A N 1.267 124.305 122.820 0.363 0.000 2.574 24 A HA 0.834 5.176 4.320 0.036 0.000 0.297 24 A C -1.304 176.500 177.584 0.365 0.000 1.062 24 A CA -0.544 51.691 52.037 0.331 0.000 0.686 24 A CB 1.314 20.476 19.000 0.269 0.000 1.285 24 A HN 0.746 nan 8.150 nan 0.000 0.403 25 I N 1.645 122.420 120.570 0.341 0.000 2.466 25 I HA 0.396 4.588 4.170 0.036 0.000 0.289 25 I C -1.354 174.971 176.117 0.346 0.000 1.026 25 I CA -0.648 60.856 61.300 0.340 0.000 1.078 25 I CB 1.923 40.096 38.000 0.287 0.000 1.249 25 I HN 0.459 nan 8.210 nan 0.000 0.429 26 L N 6.503 127.910 121.223 0.306 0.000 2.322 26 L HA 0.567 4.929 4.340 0.036 0.000 0.281 26 L C -0.225 176.773 176.870 0.214 0.000 1.014 26 L CA -0.224 54.746 54.840 0.217 0.000 0.815 26 L CB 1.530 43.719 42.059 0.217 0.000 1.247 26 L HN 0.487 nan 8.230 nan 0.000 0.421 27 R N 2.837 123.457 120.500 0.201 0.000 2.513 27 R HA 0.527 4.889 4.340 0.036 0.000 0.301 27 R C -2.036 174.393 176.300 0.215 0.000 0.968 27 R CA -0.682 55.538 56.100 0.201 0.000 0.872 27 R CB 1.287 31.729 30.300 0.236 0.000 1.177 27 R HN 0.624 nan 8.270 nan 0.000 0.444 28 Y N 3.847 124.173 120.300 0.043 0.000 2.330 28 Y HA 0.270 4.841 4.550 0.035 0.000 0.324 28 Y C -0.652 175.260 175.900 0.020 0.000 1.093 28 Y CA -0.641 57.472 58.100 0.021 0.000 1.103 28 Y CB 1.274 39.742 38.460 0.013 0.000 1.183 28 Y HN 0.780 nan 8.280 nan 0.000 0.433 29 R N 4.679 124.886 120.500 -0.488 0.000 3.264 29 R HA -0.250 4.112 4.340 0.036 0.000 0.251 29 R C 1.091 177.285 176.300 -0.178 0.000 0.971 29 R CA 1.182 57.029 56.100 -0.422 0.000 0.658 29 R CB -1.775 28.127 30.300 -0.663 0.000 1.095 29 R HN 1.497 nan 8.270 nan 0.000 0.443 30 G N -0.514 108.234 108.800 -0.087 0.000 2.435 30 G HA2 -0.442 3.539 3.960 0.036 0.000 0.245 30 G HA3 -0.442 3.539 3.960 0.036 0.000 0.245 30 G C 0.433 175.334 174.900 0.001 0.000 1.073 30 G CA 0.747 45.827 45.100 -0.033 0.000 0.638 30 G HN 0.409 nan 8.290 nan 0.000 0.521 31 R N 1.650 122.158 120.500 0.012 0.000 2.623 31 R HA 0.586 4.947 4.340 0.036 0.000 0.271 31 R C 0.251 176.601 176.300 0.084 0.000 1.043 31 R CA 0.452 56.586 56.100 0.057 0.000 1.083 31 R CB 0.403 30.768 30.300 0.107 0.000 0.974 31 R HN 0.534 nan 8.270 nan 0.000 0.436 32 E N 1.971 122.210 120.200 0.065 0.000 2.275 32 E HA 0.298 4.670 4.350 0.036 0.000 0.270 32 E C -1.200 175.426 176.600 0.044 0.000 0.882 32 E CA -0.685 55.759 56.400 0.073 0.000 0.758 32 E CB 1.264 30.994 29.700 0.050 0.000 1.195 32 E HN 0.348 nan 8.360 nan 0.000 0.419 33 K N 1.981 122.420 120.400 0.065 0.000 2.378 33 K HA 0.452 4.793 4.320 0.036 0.000 0.252 33 K C -1.094 175.464 176.600 -0.071 0.000 0.931 33 K CA -0.699 55.562 56.287 -0.042 0.000 0.794 33 K CB 2.316 34.819 32.500 0.005 0.000 1.181 33 K HN 0.344 nan 8.250 nan 0.000 0.425 34 T N 2.216 116.607 114.554 -0.271 0.000 2.888 34 T HA 0.607 4.979 4.350 0.036 0.000 0.284 34 T C -0.937 173.486 174.700 -0.462 0.000 1.017 34 T CA -0.485 61.513 62.100 -0.171 0.000 1.022 34 T CB 0.447 69.265 68.868 -0.083 0.000 1.013 34 T HN 0.264 nan 8.240 nan 0.000 0.465 35 F N 1.009 121.025 119.950 0.110 0.000 2.561 35 F HA 0.671 5.219 4.527 0.035 0.000 0.313 35 F C 0.274 176.162 175.800 0.147 0.000 1.126 35 F CA -0.709 57.386 58.000 0.158 0.000 0.918 35 F CB 2.345 41.487 39.000 0.236 0.000 1.199 35 F HN 0.530 nan 8.300 nan 0.000 0.444 36 S N 2.105 117.890 115.700 0.142 0.000 2.542 36 S HA 0.902 5.393 4.470 0.036 0.000 0.276 36 S C -1.730 172.628 174.600 -0.404 0.000 1.148 36 S CA -0.205 57.851 58.200 -0.241 0.000 0.886 36 S CB 1.393 64.525 63.200 -0.113 0.000 1.109 36 S HN 1.273 nan 8.310 nan 0.000 0.458 37 A N 2.137 124.487 122.820 -0.783 0.000 2.604 37 A HA 0.880 5.222 4.320 0.036 0.000 0.295 37 A C -0.251 177.117 177.584 -0.360 0.000 1.067 37 A CA -0.253 51.504 52.037 -0.467 0.000 0.683 37 A CB 1.156 19.975 19.000 -0.302 0.000 1.281 37 A HN 1.446 nan 8.150 nan 0.000 0.407 38 G N -0.198 108.429 108.800 -0.287 0.000 2.452 38 G HA2 0.618 4.600 3.960 0.036 0.000 0.324 38 G HA3 0.618 4.600 3.960 0.036 0.000 0.324 38 G C -1.590 173.158 174.900 -0.253 0.000 1.214 38 G CA -0.350 44.666 45.100 -0.141 0.000 0.947 38 G HN 0.487 nan 8.290 nan 0.000 0.478 39 Y N 0.677 120.961 120.300 -0.025 0.000 2.364 39 Y HA 0.319 4.890 4.550 0.036 0.000 0.340 39 Y C 1.894 177.768 175.900 -0.044 0.000 0.975 39 Y CA -0.441 57.648 58.100 -0.019 0.000 1.089 39 Y CB 2.257 40.715 38.460 -0.002 0.000 1.192 39 Y HN 0.702 nan 8.280 nan 0.000 0.454 40 T N -0.690 113.908 114.554 0.074 0.000 2.720 40 T HA -0.181 4.190 4.350 0.036 0.000 0.268 40 T C 0.792 175.486 174.700 -0.009 0.000 1.037 40 T CA 1.243 63.356 62.100 0.021 0.000 1.144 40 T CB -0.039 68.837 68.868 0.013 0.000 0.864 40 T HN 0.415 nan 8.240 nan 0.000 0.444 41 R N 0.384 120.865 120.500 -0.032 0.000 2.500 41 R HA 0.623 4.985 4.340 0.036 0.000 0.299 41 R C -0.830 175.235 176.300 -0.392 0.000 1.038 41 R CA -0.100 55.889 56.100 -0.185 0.000 0.903 41 R CB 1.704 31.917 30.300 -0.145 0.000 1.177 41 R HN 0.265 nan 8.270 nan 0.000 0.455 42 T N 0.767 115.054 114.554 -0.445 0.000 2.637 42 T HA 0.614 4.985 4.350 0.036 0.000 0.303 42 T C -1.240 173.234 174.700 -0.377 0.000 1.288 42 T CA 0.098 61.895 62.100 -0.505 0.000 1.040 42 T CB 1.006 69.733 68.868 -0.235 0.000 1.644 42 T HN 0.640 nan 8.240 nan 0.000 0.480 43 T N -0.744 113.692 114.554 -0.198 0.000 2.887 43 T HA 0.472 4.844 4.350 0.036 0.000 0.292 43 T C 0.798 175.454 174.700 -0.074 0.000 1.087 43 T CA -0.509 61.531 62.100 -0.099 0.000 1.009 43 T CB 1.533 70.389 68.868 -0.020 0.000 1.203 43 T HN 0.525 nan 8.240 nan 0.000 0.518 44 N N 0.490 119.153 118.700 -0.062 0.000 2.106 44 N HA -0.103 4.659 4.740 0.036 0.000 0.188 44 N C 1.680 177.149 175.510 -0.069 0.000 1.029 44 N CA 1.465 54.489 53.050 -0.044 0.000 0.848 44 N CB -0.216 38.251 38.487 -0.032 0.000 1.007 44 N HN 0.557 nan 8.380 nan 0.000 0.423 45 N N 0.432 119.029 118.700 -0.172 0.000 2.149 45 N HA -0.114 4.647 4.740 0.036 0.000 0.188 45 N C 1.506 176.949 175.510 -0.112 0.000 1.019 45 N CA 0.892 53.742 53.050 -0.332 0.000 0.857 45 N CB -0.196 37.732 38.487 -0.931 0.000 0.997 45 N HN 0.344 nan 8.380 nan 0.000 0.426 46 R N -0.133 120.315 120.500 -0.086 0.000 2.092 46 R HA 0.109 4.471 4.340 0.036 0.000 0.231 46 R C 1.980 178.226 176.300 -0.089 0.000 1.119 46 R CA 0.792 56.851 56.100 -0.068 0.000 0.970 46 R CB -0.056 30.205 30.300 -0.065 0.000 0.864 46 R HN 0.170 nan 8.270 nan 0.000 0.440 47 M N 0.417 119.984 119.600 -0.055 0.000 2.200 47 M HA -0.097 4.405 4.480 0.036 0.000 0.265 47 M C 1.719 178.043 176.300 0.041 0.000 1.066 47 M CA 1.536 56.840 55.300 0.007 0.000 1.127 47 M CB -0.560 32.081 32.600 0.070 0.000 1.379 47 M HN 0.141 nan 8.290 nan 0.000 0.420 48 E N 0.244 120.476 120.200 0.052 0.000 2.110 48 E HA -0.147 4.224 4.350 0.036 0.000 0.193 48 E C 2.136 178.762 176.600 0.043 0.000 0.988 48 E CA 0.933 57.390 56.400 0.095 0.000 0.804 48 E CB -0.053 29.743 29.700 0.160 0.000 0.745 48 E HN 0.438 nan 8.360 nan 0.000 0.458 49 L N -0.192 121.011 121.223 -0.033 0.000 2.095 49 L HA -0.107 4.255 4.340 0.036 0.000 0.204 49 L C 2.459 179.225 176.870 -0.174 0.000 1.080 49 L CA 0.452 55.194 54.840 -0.164 0.000 0.759 49 L CB -0.154 41.707 42.059 -0.331 0.000 0.914 49 L HN 0.227 nan 8.230 nan 0.000 0.439 50 M N 0.184 119.665 119.600 -0.197 0.000 2.149 50 M HA -0.162 4.340 4.480 0.036 0.000 0.261 50 M C 2.235 178.240 176.300 -0.492 0.000 1.064 50 M CA 1.951 57.060 55.300 -0.317 0.000 1.102 50 M CB -0.474 31.936 32.600 -0.316 0.000 1.369 50 M HN 0.206 nan 8.290 nan 0.000 0.408 51 A N -0.453 122.169 122.820 -0.331 0.000 1.877 51 A HA -0.001 4.341 4.320 0.036 0.000 0.216 51 A C 2.365 179.838 177.584 -0.186 0.000 1.186 51 A CA 2.179 54.059 52.037 -0.263 0.000 0.620 51 A CB -1.435 17.600 19.000 0.058 0.000 0.822 51 A HN 0.608 nan 8.150 nan 0.000 0.443 52 A N -0.209 122.557 122.820 -0.090 0.000 1.898 52 A HA -0.054 4.288 4.320 0.036 0.000 0.216 52 A C 2.135 179.655 177.584 -0.107 0.000 1.181 52 A CA 1.462 53.473 52.037 -0.043 0.000 0.620 52 A CB -0.618 18.440 19.000 0.097 0.000 0.819 52 A HN 0.492 nan 8.150 nan 0.000 0.442 53 I N -0.376 120.111 120.570 -0.137 0.000 2.163 53 I HA -0.246 3.946 4.170 0.036 0.000 0.243 53 I C 2.364 178.365 176.117 -0.194 0.000 1.085 53 I CA 1.366 62.584 61.300 -0.137 0.000 1.347 53 I CB -0.330 37.581 38.000 -0.149 0.000 1.044 53 I HN 0.166 nan 8.210 nan 0.000 0.408 54 V N 0.893 120.627 119.914 -0.300 0.000 2.343 54 V HA -0.284 3.858 4.120 0.036 0.000 0.247 54 V C 2.683 178.508 176.094 -0.448 0.000 1.051 54 V CA 1.943 64.038 62.300 -0.342 0.000 1.036 54 V CB -1.061 30.513 31.823 -0.415 0.000 0.654 54 V HN 0.495 nan 8.190 nan 0.000 0.451 55 A N -0.025 122.552 122.820 -0.405 0.000 1.865 55 A HA -0.177 4.164 4.320 0.036 0.000 0.217 55 A C 2.222 179.601 177.584 -0.343 0.000 1.191 55 A CA 1.975 53.756 52.037 -0.427 0.000 0.623 55 A CB -0.627 18.235 19.000 -0.229 0.000 0.826 55 A HN 0.488 nan 8.150 nan 0.000 0.444 56 L N -0.724 120.355 121.223 -0.241 0.000 2.046 56 L HA -0.191 4.171 4.340 0.036 0.000 0.208 56 L C 2.508 179.311 176.870 -0.112 0.000 1.077 56 L CA 1.551 56.279 54.840 -0.187 0.000 0.747 56 L CB -0.608 41.404 42.059 -0.079 0.000 0.896 56 L HN 0.471 nan 8.230 nan 0.000 0.432 57 E N 0.077 120.207 120.200 -0.116 0.000 2.338 57 E HA -0.155 4.216 4.350 0.036 0.000 0.197 57 E C 2.143 178.685 176.600 -0.096 0.000 1.007 57 E CA 0.811 57.167 56.400 -0.073 0.000 0.849 57 E CB -0.044 29.609 29.700 -0.078 0.000 0.774 57 E HN 0.493 nan 8.360 nan 0.000 0.506 58 A N 0.960 123.663 122.820 -0.194 0.000 2.119 58 A HA -0.010 4.331 4.320 0.036 0.000 0.217 58 A C 1.152 178.690 177.584 -0.076 0.000 1.153 58 A CA 0.222 52.164 52.037 -0.158 0.000 0.692 58 A CB -0.187 18.585 19.000 -0.380 0.000 0.799 58 A HN 0.088 nan 8.150 nan 0.000 0.458 59 L N 0.998 122.161 121.223 -0.101 0.000 2.385 59 L HA 0.131 4.493 4.340 0.036 0.000 0.281 59 L C 0.407 177.275 176.870 -0.002 0.000 1.106 59 L CA -0.513 54.278 54.840 -0.081 0.000 0.856 59 L CB 0.609 42.547 42.059 -0.202 0.000 1.186 59 L HN 0.083 nan 8.230 nan 0.000 0.453 60 K N 3.791 124.176 120.400 -0.026 0.000 2.520 60 K HA 0.121 4.463 4.320 0.036 0.000 0.205 60 K C 0.037 176.597 176.600 -0.067 0.000 1.035 60 K CA 0.134 56.401 56.287 -0.034 0.000 1.188 60 K CB -0.132 32.350 32.500 -0.030 0.000 0.894 60 K HN 0.744 nan 8.250 nan 0.000 0.497 61 E N -1.367 118.804 120.200 -0.049 0.000 2.388 61 E HA 0.199 4.570 4.350 0.036 0.000 0.280 61 E C -1.351 175.253 176.600 0.006 0.000 1.019 61 E CA -0.828 55.505 56.400 -0.111 0.000 0.806 61 E CB 0.524 30.179 29.700 -0.075 0.000 1.246 61 E HN 0.151 nan 8.360 nan 0.000 0.443 62 H N -0.049 119.047 119.070 0.043 0.000 3.070 62 H HA 0.225 4.802 4.556 0.036 0.000 0.313 62 H C -0.432 174.985 175.328 0.148 0.000 0.997 62 H CA 0.235 56.320 56.048 0.061 0.000 1.438 62 H CB 0.398 30.145 29.762 -0.025 0.000 1.455 62 H HN 0.407 nan 8.280 nan 0.000 0.575 63 C N 2.470 122.041 119.300 0.451 0.000 3.044 63 C HA 0.303 4.784 4.460 0.036 0.000 0.315 63 C C -0.144 174.898 174.990 0.085 0.000 1.320 63 C CA -0.967 58.135 59.018 0.141 0.000 1.582 63 C CB 1.915 29.617 27.740 -0.065 0.000 2.039 63 C HN 0.775 nan 8.230 nan 0.000 0.466 64 E N 0.647 120.849 120.200 0.002 0.000 2.134 64 E HA 0.578 4.950 4.350 0.036 0.000 0.278 64 E C -1.267 175.277 176.600 -0.093 0.000 0.959 64 E CA -0.181 56.205 56.400 -0.024 0.000 0.783 64 E CB 1.457 31.151 29.700 -0.010 0.000 1.095 64 E HN 0.377 nan 8.360 nan 0.000 0.399 65 V N 4.782 124.604 119.914 -0.152 0.000 2.540 65 V HA 0.382 4.523 4.120 0.036 0.000 0.302 65 V C -0.253 175.659 176.094 -0.303 0.000 1.035 65 V CA -0.728 61.421 62.300 -0.251 0.000 0.873 65 V CB 1.663 33.275 31.823 -0.352 0.000 0.992 65 V HN 0.619 nan 8.190 nan 0.000 0.428 66 I N 5.498 125.884 120.570 -0.308 0.000 2.337 66 I HA 0.404 4.596 4.170 0.036 0.000 0.285 66 I C -0.496 175.338 176.117 -0.472 0.000 1.041 66 I CA -0.197 60.898 61.300 -0.341 0.000 1.199 66 I CB 1.220 39.072 38.000 -0.246 0.000 1.370 66 I HN 0.394 nan 8.210 nan 0.000 0.470 67 L N 5.743 126.614 121.223 -0.586 0.000 2.265 67 L HA 0.429 4.791 4.340 0.036 0.000 0.289 67 L C 0.041 176.641 176.870 -0.450 0.000 1.033 67 L CA -0.027 54.448 54.840 -0.609 0.000 0.814 67 L CB 1.424 42.951 42.059 -0.888 0.000 1.203 67 L HN 0.525 nan 8.230 nan 0.000 0.423 68 S N 3.403 118.883 115.700 -0.367 0.000 2.449 68 S HA 0.682 5.173 4.470 0.036 0.000 0.310 68 S C -0.563 174.074 174.600 0.062 0.000 1.096 68 S CA -0.286 57.831 58.200 -0.139 0.000 1.095 68 S CB 1.246 64.405 63.200 -0.069 0.000 1.007 68 S HN 0.742 nan 8.310 nan 0.000 0.474 69 T N 2.044 116.691 114.554 0.154 0.000 2.942 69 T HA 0.371 4.743 4.350 0.036 0.000 0.327 69 T C -1.053 173.816 174.700 0.283 0.000 1.360 69 T CA -0.627 61.620 62.100 0.245 0.000 1.055 69 T CB 1.344 70.403 68.868 0.318 0.000 1.261 69 T HN 0.677 nan 8.240 nan 0.000 0.485 70 D N 1.538 122.064 120.400 0.211 0.000 2.388 70 D HA 0.170 4.831 4.640 0.036 0.000 0.221 70 D C 0.588 176.990 176.300 0.171 0.000 1.133 70 D CA -0.230 53.872 54.000 0.171 0.000 0.831 70 D CB 0.135 40.985 40.800 0.083 0.000 0.962 70 D HN 0.308 nan 8.370 nan 0.000 0.502 71 S N 0.451 116.283 115.700 0.219 0.000 2.455 71 S HA 0.012 4.503 4.470 0.036 0.000 0.278 71 S C 1.062 175.740 174.600 0.130 0.000 1.216 71 S CA -0.402 57.912 58.200 0.190 0.000 1.055 71 S CB 1.178 64.517 63.200 0.231 0.000 0.939 71 S HN 0.276 nan 8.310 nan 0.000 0.494 72 Q N 4.123 123.973 119.800 0.084 0.000 2.172 72 Q HA -0.123 4.238 4.340 0.036 0.000 0.200 72 Q C 1.257 177.258 176.000 0.003 0.000 0.964 72 Q CA 1.245 57.034 55.803 -0.022 0.000 0.855 72 Q CB -0.197 28.540 28.738 -0.001 0.000 0.918 72 Q HN 0.996 nan 8.270 nan 0.000 0.444 73 Y N 0.172 120.491 120.300 0.031 0.000 2.145 73 Y HA -0.223 4.348 4.550 0.035 0.000 0.286 73 Y C 1.930 177.946 175.900 0.193 0.000 1.145 73 Y CA 1.574 59.770 58.100 0.159 0.000 1.148 73 Y CB -0.405 38.202 38.460 0.246 0.000 0.981 73 Y HN -0.066 nan 8.280 nan 0.000 0.507 74 V N 0.965 120.982 119.914 0.171 0.000 2.407 74 V HA -0.293 3.849 4.120 0.036 0.000 0.248 74 V C 2.552 178.553 176.094 -0.154 0.000 1.055 74 V CA 2.221 64.589 62.300 0.113 0.000 1.049 74 V CB -0.750 31.199 31.823 0.211 0.000 0.662 74 V HN 0.348 nan 8.190 nan 0.000 0.455 75 R N -0.350 119.884 120.500 -0.442 0.000 2.081 75 R HA -0.208 4.154 4.340 0.036 0.000 0.235 75 R C 2.410 178.152 176.300 -0.930 0.000 1.131 75 R CA 1.831 57.208 56.100 -1.205 0.000 0.960 75 R CB -0.229 29.322 30.300 -1.248 0.000 0.856 75 R HN 0.540 nan 8.270 nan 0.000 0.436 76 Q N -1.035 118.305 119.800 -0.767 0.000 2.167 76 Q HA -0.093 4.269 4.340 0.036 0.000 0.202 76 Q C 1.854 177.037 176.000 -1.363 0.000 0.970 76 Q CA 1.463 56.617 55.803 -1.082 0.000 0.855 76 Q CB 0.021 28.003 28.738 -1.260 0.000 0.911 76 Q HN 0.564 nan 8.270 nan 0.000 0.438 77 G N 0.719 108.963 108.800 -0.927 0.000 2.394 77 G HA2 -0.170 3.812 3.960 0.036 0.000 0.214 77 G HA3 -0.170 3.812 3.960 0.036 0.000 0.214 77 G C 1.378 175.860 174.900 -0.697 0.000 1.176 77 G CA 0.228 44.801 45.100 -0.877 0.000 0.786 77 G HN 0.188 nan 8.290 nan 0.000 0.533 78 I N 2.259 122.553 120.570 -0.459 0.000 2.226 78 I HA -0.132 4.060 4.170 0.036 0.000 0.245 78 I C 3.024 178.876 176.117 -0.442 0.000 1.100 78 I CA 2.071 63.108 61.300 -0.440 0.000 1.374 78 I CB -1.481 36.158 38.000 -0.601 0.000 1.057 78 I HN 0.364 nan 8.210 nan 0.000 0.413 79 T N -2.819 111.449 114.554 -0.478 0.000 3.067 79 T HA 0.051 4.422 4.350 0.036 0.000 0.257 79 T C 1.555 176.064 174.700 -0.318 0.000 1.105 79 T CA 0.507 62.411 62.100 -0.327 0.000 1.104 79 T CB 0.413 69.062 68.868 -0.365 0.000 0.925 79 T HN 0.389 nan 8.240 nan 0.000 0.498 80 Q N -1.239 118.244 119.800 -0.529 0.000 2.380 80 Q HA 0.227 4.588 4.340 0.036 0.000 0.181 80 Q C 1.809 177.472 176.000 -0.561 0.000 0.657 80 Q CA -0.294 55.192 55.803 -0.527 0.000 0.819 80 Q CB 0.148 28.455 28.738 -0.720 0.000 1.184 80 Q HN 0.365 nan 8.270 nan 0.000 0.535 81 W N 1.760 122.541 121.300 -0.865 0.000 2.338 81 W HA -0.124 4.562 4.660 0.044 0.000 0.304 81 W C 2.045 177.511 176.519 -1.754 0.000 1.212 81 W CA 0.589 57.012 57.345 -1.537 0.000 1.264 81 W CB -0.952 27.195 29.460 -2.189 0.000 1.142 81 W HN 0.273 nan 8.180 nan 0.000 0.512 82 I N -0.096 119.864 120.570 -1.017 0.000 2.163 82 I HA -0.377 3.814 4.170 0.036 0.000 0.243 82 I C 2.726 178.539 176.117 -0.507 0.000 1.085 82 I CA 1.826 62.745 61.300 -0.635 0.000 1.347 82 I CB -0.420 37.338 38.000 -0.403 0.000 1.044 82 I HN -0.069 nan 8.210 nan 0.000 0.408 83 H N 0.574 119.430 119.070 -0.357 0.000 2.290 83 H HA -0.219 4.358 4.556 0.034 0.000 0.298 83 H C 2.131 177.294 175.328 -0.275 0.000 1.087 83 H CA 1.864 57.759 56.048 -0.254 0.000 1.291 83 H CB -0.887 28.745 29.762 -0.215 0.000 1.369 83 H HN 0.497 nan 8.280 nan 0.000 0.492 84 N N 0.684 119.252 118.700 -0.220 0.000 2.043 84 N HA -0.172 4.590 4.740 0.036 0.000 0.193 84 N C 1.915 177.312 175.510 -0.189 0.000 1.037 84 N CA 1.238 54.160 53.050 -0.213 0.000 0.851 84 N CB -0.256 38.075 38.487 -0.260 0.000 1.027 84 N HN 0.272 nan 8.380 nan 0.000 0.422 85 W N 1.396 122.445 121.300 -0.420 0.000 2.335 85 W HA -0.037 4.647 4.660 0.039 0.000 0.311 85 W C 2.027 178.000 176.519 -0.910 0.000 1.213 85 W CA 0.492 57.414 57.345 -0.704 0.000 1.274 85 W CB -0.924 27.914 29.460 -1.036 0.000 1.148 85 W HN 0.175 nan 8.180 nan 0.000 0.498 86 K N 0.044 120.079 120.400 -0.609 0.000 2.633 86 K HA 0.066 4.408 4.320 0.036 0.000 0.193 86 K C 1.544 178.030 176.600 -0.190 0.000 1.033 86 K CA 0.735 56.768 56.287 -0.423 0.000 0.980 86 K CB -0.177 32.216 32.500 -0.178 0.000 0.800 86 K HN 0.054 nan 8.250 nan 0.000 0.493 87 A N 0.347 123.063 122.820 -0.173 0.000 2.312 87 A HA 0.130 4.472 4.320 0.036 0.000 0.215 87 A C 1.077 178.623 177.584 -0.064 0.000 1.256 87 A CA -0.263 51.724 52.037 -0.084 0.000 0.966 87 A CB 0.543 19.504 19.000 -0.065 0.000 1.053 87 A HN 0.077 nan 8.150 nan 0.000 0.510 88 R N -0.208 120.243 120.500 -0.082 0.000 2.700 88 R HA 0.312 4.674 4.340 0.036 0.000 0.377 88 R C 0.728 177.016 176.300 -0.020 0.000 1.130 88 R CA 0.311 56.390 56.100 -0.035 0.000 1.055 88 R CB 0.302 30.597 30.300 -0.008 0.000 1.387 88 R HN 0.598 nan 8.270 nan 0.000 0.580 89 G N 1.281 110.071 108.800 -0.016 0.000 2.249 89 G HA2 -0.281 3.701 3.960 0.036 0.000 0.273 89 G HA3 -0.281 3.701 3.960 0.036 0.000 0.273 89 G C -0.233 174.769 174.900 0.170 0.000 1.036 89 G CA 0.230 45.381 45.100 0.084 0.000 0.824 89 G HN 0.629 nan 8.290 nan 0.000 0.504 90 W N -1.809 119.483 121.300 -0.012 0.000 5.963 90 W HA -0.163 4.518 4.660 0.035 0.000 0.400 90 W C 0.821 177.202 176.519 -0.231 0.000 1.530 90 W CA 1.408 58.669 57.345 -0.140 0.000 1.004 90 W CB -1.304 28.073 29.460 -0.138 0.000 2.706 90 W HN 0.550 nan 8.180 nan 0.000 1.495 91 K N -1.076 119.296 120.400 -0.046 0.000 2.555 91 K HA 0.481 4.823 4.320 0.036 0.000 0.279 91 K C 0.380 176.966 176.600 -0.023 0.000 0.986 91 K CA -0.441 55.809 56.287 -0.061 0.000 0.880 91 K CB 1.933 34.424 32.500 -0.016 0.000 1.474 91 K HN -0.179 nan 8.250 nan 0.000 0.433 92 T N -1.756 112.782 114.554 -0.026 0.000 2.897 92 T HA 0.409 4.781 4.350 0.036 0.000 0.278 92 T C 1.316 176.016 174.700 0.000 0.000 0.981 92 T CA -0.240 61.864 62.100 0.007 0.000 0.973 92 T CB 1.433 70.298 68.868 -0.005 0.000 1.092 92 T HN 0.602 nan 8.240 nan 0.000 0.543 93 A N 1.263 124.085 122.820 0.004 0.000 1.892 93 A HA -0.160 4.182 4.320 0.036 0.000 0.218 93 A C 1.809 179.390 177.584 -0.005 0.000 1.188 93 A CA 2.169 54.206 52.037 -0.000 0.000 0.631 93 A CB -1.475 17.525 19.000 -0.000 0.000 0.822 93 A HN 1.008 nan 8.150 nan 0.000 0.447 94 D N -1.424 118.972 120.400 -0.008 0.000 2.403 94 D HA -0.090 4.572 4.640 0.036 0.000 0.227 94 D C 0.689 176.981 176.300 -0.015 0.000 0.995 94 D CA 0.915 54.909 54.000 -0.011 0.000 0.928 94 D CB -0.474 40.319 40.800 -0.013 0.000 0.887 94 D HN 0.573 nan 8.370 nan 0.000 0.529 95 K N -1.269 119.122 120.400 -0.015 0.000 3.341 95 K HA -0.217 4.125 4.320 0.036 0.000 0.305 95 K C -0.532 176.051 176.600 -0.028 0.000 1.270 95 K CA 0.697 56.973 56.287 -0.018 0.000 0.897 95 K CB -1.321 31.172 32.500 -0.013 0.000 1.264 95 K HN 0.351 nan 8.250 nan 0.000 0.468 96 K N 1.237 121.617 120.400 -0.034 0.000 2.368 96 K HA 0.149 4.491 4.320 0.036 0.000 0.282 96 K C -2.511 174.050 176.600 -0.064 0.000 1.035 96 K CA -1.667 54.594 56.287 -0.044 0.000 0.973 96 K CB 0.478 32.953 32.500 -0.043 0.000 0.957 96 K HN -0.158 nan 8.250 nan 0.000 0.474 97 P HA -0.084 nan 4.420 nan 0.000 0.264 97 P C -0.558 176.665 177.300 -0.128 0.000 1.193 97 P CA -0.307 62.740 63.100 -0.088 0.000 0.763 97 P CB 0.369 32.024 31.700 -0.076 0.000 0.810 98 V N 1.946 121.738 119.914 -0.203 0.000 2.694 98 V HA 0.020 4.162 4.120 0.036 0.000 0.306 98 V C 0.702 176.679 176.094 -0.195 0.000 1.054 98 V CA -0.461 61.645 62.300 -0.322 0.000 1.161 98 V CB -0.448 30.932 31.823 -0.738 0.000 0.916 98 V HN 0.341 nan 8.190 nan 0.000 0.490 99 K N 4.000 124.327 120.400 -0.122 0.000 2.451 99 K HA 0.071 4.413 4.320 0.036 0.000 0.280 99 K C 0.630 177.301 176.600 0.117 0.000 1.020 99 K CA 0.384 56.672 56.287 0.000 0.000 1.008 99 K CB -0.218 32.312 32.500 0.051 0.000 0.917 99 K HN 0.930 nan 8.250 nan 0.000 0.478 100 N N 0.575 119.327 118.700 0.088 0.000 2.735 100 N HA -0.187 4.575 4.740 0.036 0.000 0.248 100 N C 0.856 176.450 175.510 0.141 0.000 1.083 100 N CA 0.820 53.941 53.050 0.119 0.000 0.703 100 N CB -1.658 36.949 38.487 0.200 0.000 1.005 100 N HN 0.455 nan 8.380 nan 0.000 0.550 101 V N 1.167 121.094 119.914 0.022 0.000 2.392 101 V HA -0.290 3.852 4.120 0.036 0.000 0.249 101 V C 2.280 178.302 176.094 -0.120 0.000 1.059 101 V CA 2.794 65.056 62.300 -0.063 0.000 1.051 101 V CB -0.120 31.610 31.823 -0.156 0.000 0.658 101 V HN 0.512 nan 8.190 nan 0.000 0.455 102 D N -0.120 120.219 120.400 -0.102 0.000 2.133 102 D HA -0.260 4.402 4.640 0.036 0.000 0.195 102 D C 1.993 178.230 176.300 -0.106 0.000 0.997 102 D CA 2.213 56.143 54.000 -0.117 0.000 0.840 102 D CB -0.673 40.078 40.800 -0.081 0.000 0.947 102 D HN 0.525 nan 8.370 nan 0.000 0.452 103 L N -1.687 119.488 121.223 -0.081 0.000 2.162 103 L HA 0.061 4.422 4.340 0.036 0.000 0.205 103 L C 2.677 179.499 176.870 -0.081 0.000 1.086 103 L CA 0.465 55.236 54.840 -0.116 0.000 0.778 103 L CB -0.473 41.482 42.059 -0.174 0.000 0.928 103 L HN 0.029 nan 8.230 nan 0.000 0.446 104 W N 0.720 122.017 121.300 -0.006 0.000 2.363 104 W HA -0.176 4.503 4.660 0.033 0.000 0.296 104 W C 2.734 179.236 176.519 -0.029 0.000 1.212 104 W CA 0.782 58.190 57.345 0.105 0.000 1.260 104 W CB -0.047 29.587 29.460 0.290 0.000 1.131 104 W HN 0.160 nan 8.180 nan 0.000 0.530 105 Q N -0.229 119.475 119.800 -0.160 0.000 2.119 105 Q HA -0.188 4.173 4.340 0.036 0.000 0.201 105 Q C 2.238 178.172 176.000 -0.109 0.000 0.972 105 Q CA 1.271 56.819 55.803 -0.425 0.000 0.847 105 Q CB -0.351 27.961 28.738 -0.710 0.000 0.903 105 Q HN 0.281 nan 8.270 nan 0.000 0.433 106 R N 0.435 120.890 120.500 -0.076 0.000 2.075 106 R HA -0.154 4.208 4.340 0.036 0.000 0.232 106 R C 2.197 178.515 176.300 0.029 0.000 1.126 106 R CA 0.915 56.995 56.100 -0.035 0.000 0.963 106 R CB -0.156 30.110 30.300 -0.056 0.000 0.858 106 R HN 0.198 nan 8.270 nan 0.000 0.435 107 L N 1.192 122.456 121.223 0.068 0.000 2.056 107 L HA -0.143 4.219 4.340 0.036 0.000 0.207 107 L C 1.714 178.722 176.870 0.230 0.000 1.078 107 L CA 2.220 57.142 54.840 0.136 0.000 0.749 107 L CB -0.706 41.440 42.059 0.144 0.000 0.901 107 L HN 0.173 nan 8.230 nan 0.000 0.433 108 D N -0.509 120.073 120.400 0.302 0.000 2.123 108 D HA -0.214 4.448 4.640 0.036 0.000 0.196 108 D C 2.122 178.555 176.300 0.221 0.000 0.992 108 D CA 1.524 55.722 54.000 0.331 0.000 0.833 108 D CB -0.058 41.026 40.800 0.474 0.000 0.954 108 D HN 0.451 nan 8.370 nan 0.000 0.455 109 A N 0.417 123.328 122.820 0.151 0.000 1.908 109 A HA -0.011 4.331 4.320 0.036 0.000 0.218 109 A C 2.394 180.031 177.584 0.090 0.000 1.181 109 A CA 2.401 54.498 52.037 0.099 0.000 0.627 109 A CB -1.111 17.919 19.000 0.049 0.000 0.818 109 A HN 0.342 nan 8.150 nan 0.000 0.445 110 A N -0.301 122.580 122.820 0.102 0.000 1.930 110 A HA 0.015 4.356 4.320 0.036 0.000 0.217 110 A C 2.139 179.822 177.584 0.165 0.000 1.175 110 A CA 1.388 53.493 52.037 0.114 0.000 0.627 110 A CB -0.573 18.489 19.000 0.103 0.000 0.815 110 A HN 0.485 nan 8.150 nan 0.000 0.443 111 L N -0.673 120.667 121.223 0.195 0.000 2.083 111 L HA -0.115 4.246 4.340 0.036 0.000 0.209 111 L C 2.711 179.670 176.870 0.149 0.000 1.083 111 L CA 1.073 56.047 54.840 0.225 0.000 0.752 111 L CB -0.882 41.361 42.059 0.306 0.000 0.899 111 L HN 0.470 nan 8.230 nan 0.000 0.433 112 G N -0.973 107.894 108.800 0.111 0.000 2.535 112 G HA2 -0.185 3.797 3.960 0.036 0.000 0.218 112 G HA3 -0.185 3.797 3.960 0.036 0.000 0.218 112 G C 1.489 176.376 174.900 -0.022 0.000 1.122 112 G CA 0.175 45.311 45.100 0.059 0.000 0.769 112 G HN 0.291 nan 8.290 nan 0.000 0.549 113 Q N -0.027 119.716 119.800 -0.095 0.000 2.425 113 Q HA 0.110 4.472 4.340 0.036 0.000 0.204 113 Q C 0.229 175.917 176.000 -0.520 0.000 0.933 113 Q CA 0.559 56.196 55.803 -0.278 0.000 0.939 113 Q CB 0.310 28.807 28.738 -0.401 0.000 1.044 113 Q HN 0.599 nan 8.270 nan 0.000 0.513 114 H N -0.800 118.303 119.070 0.056 0.000 2.941 114 H HA 0.371 4.948 4.556 0.036 0.000 0.344 114 H C -0.522 174.796 175.328 -0.016 0.000 1.235 114 H CA -0.691 55.366 56.048 0.015 0.000 1.149 114 H CB 0.882 30.629 29.762 -0.025 0.000 1.885 114 H HN -0.086 nan 8.280 nan 0.000 0.558 115 Q N 1.508 121.370 119.800 0.103 0.000 2.390 115 Q HA 0.345 4.707 4.340 0.036 0.000 0.249 115 Q C -0.320 175.668 176.000 -0.020 0.000 0.996 115 Q CA -0.458 55.365 55.803 0.033 0.000 0.899 115 Q CB 1.120 29.866 28.738 0.013 0.000 1.216 115 Q HN 0.232 nan 8.270 nan 0.000 0.465 116 I N 2.428 122.973 120.570 -0.042 0.000 2.392 116 I HA 0.327 4.518 4.170 0.036 0.000 0.295 116 I C -0.025 175.965 176.117 -0.211 0.000 0.985 116 I CA -0.495 60.668 61.300 -0.228 0.000 1.221 116 I CB 1.398 39.175 38.000 -0.372 0.000 1.366 116 I HN 0.470 nan 8.210 nan 0.000 0.467 117 K N 6.323 126.529 120.400 -0.323 0.000 2.507 117 K HA 0.342 4.684 4.320 0.036 0.000 0.253 117 K C -1.591 174.789 176.600 -0.366 0.000 0.969 117 K CA -0.457 55.709 56.287 -0.201 0.000 0.908 117 K CB 0.921 33.337 32.500 -0.141 0.000 1.127 117 K HN 0.382 nan 8.250 nan 0.000 0.437 118 W N 2.743 123.839 121.300 -0.342 0.000 2.272 118 W HA 0.250 4.928 4.660 0.030 0.000 0.318 118 W C -0.018 176.022 176.519 -0.799 0.000 1.255 118 W CA -0.376 56.551 57.345 -0.696 0.000 1.200 118 W CB 0.885 29.692 29.460 -1.089 0.000 1.170 118 W HN 0.372 nan 8.180 nan 0.000 0.549 119 E N 2.433 122.305 120.200 -0.547 0.000 2.186 119 E HA 0.153 4.524 4.350 0.036 0.000 0.255 119 E C -1.457 174.972 176.600 -0.286 0.000 0.881 119 E CA -0.721 55.467 56.400 -0.353 0.000 0.752 119 E CB 0.687 30.296 29.700 -0.152 0.000 1.176 119 E HN 0.374 nan 8.360 nan 0.000 0.421 120 W N 4.223 125.593 121.300 0.117 0.000 2.387 120 W HA 0.287 4.959 4.660 0.019 0.000 0.310 120 W C 0.550 177.089 176.519 0.032 0.000 1.181 120 W CA -0.761 56.630 57.345 0.076 0.000 1.333 120 W CB 0.446 29.931 29.460 0.042 0.000 1.286 120 W HN 0.213 nan 8.180 nan 0.000 0.455 121 V N 0.487 120.507 119.914 0.177 0.000 3.352 121 V HA 0.685 4.827 4.120 0.036 0.000 0.299 121 V C -0.107 175.969 176.094 -0.031 0.000 1.228 121 V CA -1.321 60.960 62.300 -0.032 0.000 1.017 121 V CB 1.683 33.293 31.823 -0.355 0.000 1.237 121 V HN 0.507 nan 8.190 nan 0.000 0.472 126 G N 0.485 109.374 108.800 0.147 0.000 5.229 126 G HA2 -0.249 3.733 3.960 0.036 0.000 0.250 126 G HA3 -0.249 3.733 3.960 0.036 0.000 0.250 126 G C 0.392 175.413 174.900 0.202 0.000 1.380 126 G CA 0.927 46.089 45.100 0.104 0.000 0.933 126 G HN 2.238 nan 8.290 nan 0.000 0.731 127 H N 0.465 119.544 119.070 0.015 0.000 2.841 127 H HA -0.091 4.481 4.556 0.026 0.000 0.334 127 H C -1.274 174.029 175.328 -0.043 0.000 1.119 127 H CA 0.667 56.720 56.048 0.007 0.000 1.109 127 H CB -1.519 28.276 29.762 0.056 0.000 1.614 127 H HN 0.502 nan 8.280 nan 0.000 0.397 128 P HA -0.198 nan 4.420 nan 0.000 0.215 128 P C 1.339 178.561 177.300 -0.129 0.000 1.157 128 P CA 1.758 64.817 63.100 -0.067 0.000 0.874 128 P CB 0.336 31.981 31.700 -0.093 0.000 0.790 129 E N -0.614 119.409 120.200 -0.295 0.000 2.051 129 E HA -0.173 4.199 4.350 0.036 0.000 0.192 129 E C 1.739 178.200 176.600 -0.231 0.000 0.991 129 E CA 1.422 57.520 56.400 -0.505 0.000 0.799 129 E CB -1.006 27.759 29.700 -1.559 0.000 0.748 129 E HN 0.346 nan 8.360 nan 0.000 0.449 130 N N 0.619 119.278 118.700 -0.068 0.000 2.223 130 N HA -0.128 4.634 4.740 0.036 0.000 0.185 130 N C 1.395 176.946 175.510 0.069 0.000 1.016 130 N CA 1.108 54.217 53.050 0.099 0.000 0.863 130 N CB -0.015 38.568 38.487 0.161 0.000 0.983 130 N HN 0.232 nan 8.380 nan 0.000 0.429 131 E N 0.389 120.613 120.200 0.041 0.000 2.106 131 E HA -0.050 4.322 4.350 0.036 0.000 0.192 131 E C 1.881 178.495 176.600 0.023 0.000 0.984 131 E CA 0.600 57.022 56.400 0.037 0.000 0.806 131 E CB 0.039 29.758 29.700 0.031 0.000 0.750 131 E HN 0.324 nan 8.360 nan 0.000 0.458 132 R N 0.134 120.633 120.500 -0.002 0.000 2.081 132 R HA -0.103 4.259 4.340 0.036 0.000 0.235 132 R C 2.511 178.831 176.300 0.033 0.000 1.131 132 R CA 1.381 57.481 56.100 -0.000 0.000 0.960 132 R CB -0.392 29.889 30.300 -0.031 0.000 0.856 132 R HN 0.240 nan 8.270 nan 0.000 0.436 133 C N 0.353 119.689 119.300 0.060 0.000 2.413 133 C HA -0.128 4.353 4.460 0.036 0.000 0.276 133 C C 2.255 177.302 174.990 0.095 0.000 1.248 133 C CA 0.876 59.958 59.018 0.107 0.000 1.742 133 C CB -0.858 26.979 27.740 0.161 0.000 2.017 133 C HN 0.567 nan 8.230 nan 0.000 0.481 134 D N 0.554 121.002 120.400 0.080 0.000 2.123 134 D HA -0.177 4.485 4.640 0.036 0.000 0.196 134 D C 2.054 178.384 176.300 0.050 0.000 0.992 134 D CA 1.586 55.629 54.000 0.070 0.000 0.833 134 D CB -0.154 40.683 40.800 0.061 0.000 0.954 134 D HN 0.422 nan 8.370 nan 0.000 0.455 135 E N -0.173 120.049 120.200 0.038 0.000 2.051 135 E HA -0.109 4.263 4.350 0.036 0.000 0.192 135 E C 2.189 178.800 176.600 0.019 0.000 0.991 135 E CA 0.919 57.333 56.400 0.023 0.000 0.799 135 E CB -0.347 29.361 29.700 0.014 0.000 0.748 135 E HN 0.390 nan 8.360 nan 0.000 0.449 136 L N -0.197 121.042 121.223 0.026 0.000 2.012 136 L HA -0.208 4.153 4.340 0.036 0.000 0.210 136 L C 2.502 179.373 176.870 0.002 0.000 1.073 136 L CA 1.299 56.147 54.840 0.013 0.000 0.748 136 L CB -0.645 41.435 42.059 0.035 0.000 0.891 136 L HN 0.205 nan 8.230 nan 0.000 0.431 137 A N 0.034 122.873 122.820 0.033 0.000 1.877 137 A HA -0.215 4.126 4.320 0.036 0.000 0.216 137 A C 2.396 179.991 177.584 0.018 0.000 1.186 137 A CA 1.608 53.666 52.037 0.035 0.000 0.620 137 A CB -0.519 18.534 19.000 0.087 0.000 0.822 137 A HN 0.320 nan 8.150 nan 0.000 0.443 138 R N -0.687 119.825 120.500 0.021 0.000 2.096 138 R HA -0.064 4.297 4.340 0.036 0.000 0.235 138 R C 2.460 178.759 176.300 -0.001 0.000 1.127 138 R CA 1.083 57.191 56.100 0.013 0.000 0.968 138 R CB -0.435 29.874 30.300 0.016 0.000 0.861 138 R HN 0.536 nan 8.270 nan 0.000 0.440 139 A N 1.295 124.111 122.820 -0.008 0.000 1.877 139 A HA -0.096 4.246 4.320 0.036 0.000 0.216 139 A C 2.376 179.940 177.584 -0.032 0.000 1.186 139 A CA 1.634 53.659 52.037 -0.019 0.000 0.620 139 A CB -0.574 18.413 19.000 -0.022 0.000 0.822 139 A HN 0.377 nan 8.150 nan 0.000 0.443 140 A N -0.134 122.658 122.820 -0.046 0.000 1.933 140 A HA 0.169 4.511 4.320 0.036 0.000 0.218 140 A C 2.467 180.025 177.584 -0.043 0.000 1.175 140 A CA 1.996 53.990 52.037 -0.071 0.000 0.628 140 A CB -0.975 17.950 19.000 -0.125 0.000 0.814 140 A HN 1.093 nan 8.150 nan 0.000 0.444 141 A N -1.048 121.763 122.820 -0.016 0.000 2.019 141 A HA -0.085 4.257 4.320 0.036 0.000 0.219 141 A C 2.022 179.601 177.584 -0.009 0.000 1.164 141 A CA 1.756 53.793 52.037 0.000 0.000 0.644 141 A CB -0.413 18.594 19.000 0.011 0.000 0.805 141 A HN 0.440 nan 8.150 nan 0.000 0.449 142 M N -0.693 118.898 119.600 -0.015 0.000 2.558 142 M HA 0.054 4.556 4.480 0.036 0.000 0.255 142 M C -0.378 175.908 176.300 -0.023 0.000 1.113 142 M CA 0.787 56.077 55.300 -0.016 0.000 1.097 142 M CB -0.949 31.642 32.600 -0.014 0.000 1.426 142 M HN 0.378 nan 8.290 nan 0.000 0.488 143 N N 0.574 119.254 118.700 -0.033 0.000 2.672 143 N HA 0.200 4.962 4.740 0.036 0.000 0.295 143 N C -2.588 172.888 175.510 -0.057 0.000 1.924 143 N CA -0.885 52.140 53.050 -0.042 0.000 0.851 143 N CB 0.631 39.090 38.487 -0.045 0.000 1.281 143 N HN 0.114 nan 8.380 nan 0.000 0.494 144 P HA 0.057 nan 4.420 nan 0.000 0.269 144 P C 0.329 177.577 177.300 -0.085 0.000 1.209 144 P CA 0.225 63.286 63.100 -0.065 0.000 0.776 144 P CB 1.415 33.097 31.700 -0.029 0.000 0.876 145 T N -1.030 113.442 114.554 -0.137 0.000 3.147 145 T HA 0.237 4.609 4.350 0.036 0.000 0.275 145 T C 0.411 175.019 174.700 -0.153 0.000 0.879 145 T CA -0.140 61.886 62.100 -0.123 0.000 0.863 145 T CB -0.188 68.610 68.868 -0.117 0.000 1.236 145 T HN 0.189 nan 8.240 nan 0.000 0.582 146 L N 1.383 122.446 121.223 -0.267 0.000 2.322 146 L HA 0.671 5.033 4.340 0.036 0.000 0.269 146 L C -0.229 176.578 176.870 -0.105 0.000 1.012 146 L CA -1.094 53.575 54.840 -0.285 0.000 0.815 146 L CB 2.144 43.814 42.059 -0.647 0.000 1.295 146 L HN 0.184 nan 8.230 nan 0.000 0.438 147 E N 1.064 121.289 120.200 0.041 0.000 2.134 147 E HA 0.050 4.421 4.350 0.036 0.000 0.278 147 E C -1.098 175.688 176.600 0.310 0.000 0.959 147 E CA -0.659 55.831 56.400 0.150 0.000 0.783 147 E CB 1.172 30.927 29.700 0.092 0.000 1.095 147 E HN 0.415 nan 8.360 nan 0.000 0.399 148 D N 4.154 124.761 120.400 0.344 0.000 2.508 148 D HA -0.027 4.635 4.640 0.036 0.000 0.224 148 D C 1.207 177.611 176.300 0.173 0.000 1.171 148 D CA 0.066 54.204 54.000 0.230 0.000 1.006 148 D CB 0.422 41.236 40.800 0.022 0.000 1.073 148 D HN 0.590 nan 8.370 nan 0.000 0.513 149 T N -0.042 114.601 114.554 0.150 0.000 2.635 149 T HA -0.173 4.199 4.350 0.036 0.000 0.267 149 T C 2.012 176.763 174.700 0.084 0.000 1.040 149 T CA 1.206 63.370 62.100 0.106 0.000 1.156 149 T CB -0.741 68.174 68.868 0.077 0.000 0.863 149 T HN 0.298 nan 8.240 nan 0.000 0.430 150 G N 0.077 108.913 108.800 0.060 0.000 2.653 150 G HA2 -0.033 3.949 3.960 0.036 0.000 0.212 150 G HA3 -0.033 3.949 3.960 0.036 0.000 0.212 150 G C 0.280 175.203 174.900 0.038 0.000 1.138 150 G CA -0.119 44.995 45.100 0.024 0.000 0.782 150 G HN 0.777 nan 8.290 nan 0.000 0.535 151 Y N 1.822 122.106 120.300 -0.027 0.000 2.537 151 Y HA 0.323 4.895 4.550 0.036 0.000 0.339 151 Y C -0.087 175.802 175.900 -0.017 0.000 1.066 151 Y CA -0.534 57.550 58.100 -0.027 0.000 1.357 151 Y CB 0.505 38.953 38.460 -0.020 0.000 1.175 151 Y HN 0.026 nan 8.280 nan 0.000 0.525 152 Q N 5.654 125.027 119.800 -0.711 0.000 2.333 152 Q HA 0.342 4.704 4.340 0.036 0.000 0.267 152 Q C -0.202 175.336 176.000 -0.771 0.000 1.012 152 Q CA -0.822 54.621 55.803 -0.601 0.000 0.824 152 Q CB 2.239 30.809 28.738 -0.281 0.000 1.290 152 Q HN 0.657 nan 8.270 nan 0.000 0.449 153 V N 0.000 119.583 119.914 -0.552 0.000 2.409 153 V HA 0.000 4.142 4.120 0.036 0.000 0.244 153 V CA 0.000 62.113 62.300 -0.312 0.000 1.235 153 V CB 0.000 31.745 31.823 -0.131 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556