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 1wsi_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMALMA DATA SEQUENCE AIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKARGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV KGXXXHPENE RCNELARAAA MNPTLEDTGY DATA SEQUENCE QV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.890 176.870 0.033 0.000 1.165 2 L CA 0.000 54.858 54.840 0.031 0.000 0.813 2 L CB 0.000 42.076 42.059 0.029 0.000 0.961 3 K N 2.690 123.097 120.400 0.012 0.000 2.447 3 K HA 0.152 4.471 4.320 -0.000 0.000 0.281 3 K C -0.304 176.306 176.600 0.017 0.000 1.031 3 K CA -0.076 56.220 56.287 0.016 0.000 1.019 3 K CB 0.629 33.000 32.500 -0.215 0.000 0.918 3 K HN 0.575 nan 8.250 nan 0.000 0.476 4 Q N 2.981 122.849 119.800 0.114 0.000 2.274 4 Q HA 0.283 4.623 4.340 -0.000 0.000 0.256 4 Q C -1.186 174.881 176.000 0.111 0.000 0.927 4 Q CA -0.592 55.248 55.803 0.062 0.000 0.939 4 Q CB 1.080 29.849 28.738 0.051 0.000 1.201 4 Q HN 0.312 nan 8.270 nan 0.000 0.426 5 V N 3.575 123.484 119.914 -0.009 0.000 2.769 5 V HA 0.414 4.534 4.120 -0.000 0.000 0.312 5 V C -0.749 175.280 176.094 -0.109 0.000 1.061 5 V CA -0.830 61.462 62.300 -0.013 0.000 0.931 5 V CB 2.134 33.891 31.823 -0.111 0.000 1.010 5 V HN 0.845 nan 8.190 nan 0.000 0.433 6 E N 3.280 123.418 120.200 -0.105 0.000 2.171 6 E HA 0.644 4.994 4.350 -0.000 0.000 0.271 6 E C -1.309 175.050 176.600 -0.402 0.000 0.916 6 E CA -0.451 55.773 56.400 -0.292 0.000 0.774 6 E CB 2.472 32.052 29.700 -0.201 0.000 1.128 6 E HN 0.483 nan 8.360 nan 0.000 0.403 7 I N 3.423 123.625 120.570 -0.612 0.000 2.466 7 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 7 I C -1.072 174.641 176.117 -0.673 0.000 1.026 7 I CA -0.738 60.283 61.300 -0.465 0.000 1.078 7 I CB 0.998 38.812 38.000 -0.311 0.000 1.249 7 I HN 0.390 nan 8.210 nan 0.000 0.429 8 F N 3.311 123.266 119.950 0.008 0.000 2.495 8 F HA 0.661 5.188 4.527 -0.000 0.000 0.327 8 F C 0.449 176.288 175.800 0.064 0.000 1.103 8 F CA -0.583 57.435 58.000 0.030 0.000 0.949 8 F CB 2.294 41.320 39.000 0.044 0.000 1.142 8 F HN 0.360 nan 8.300 nan 0.000 0.457 9 T N -1.093 113.600 114.554 0.231 0.000 2.864 9 T HA 0.729 5.078 4.350 -0.000 0.000 0.299 9 T C -1.801 173.020 174.700 0.200 0.000 1.166 9 T CA -0.758 61.459 62.100 0.194 0.000 1.007 9 T CB 2.527 71.477 68.868 0.136 0.000 1.219 9 T HN 0.589 nan 8.240 nan 0.000 0.506 10 D N -1.148 119.368 120.400 0.194 0.000 2.769 10 D HA 0.570 5.210 4.640 -0.000 0.000 0.219 10 D C -0.645 175.765 176.300 0.183 0.000 1.245 10 D CA -0.285 53.821 54.000 0.178 0.000 0.801 10 D CB 1.718 42.614 40.800 0.160 0.000 1.598 10 D HN 1.009 nan 8.370 nan 0.000 0.485 11 G N 0.727 109.620 108.800 0.155 0.000 2.495 11 G HA2 0.574 4.534 3.960 -0.000 0.000 0.318 11 G HA3 0.574 4.534 3.960 -0.000 0.000 0.318 11 G C -1.272 173.693 174.900 0.108 0.000 1.257 11 G CA -0.567 44.620 45.100 0.144 0.000 0.962 11 G HN 0.347 nan 8.290 nan 0.000 0.483 12 S N -0.666 115.090 115.700 0.093 0.000 2.546 12 S HA 0.681 5.151 4.470 -0.000 0.000 0.274 12 S C -1.342 173.283 174.600 0.041 0.000 1.121 12 S CA -0.591 57.647 58.200 0.063 0.000 0.887 12 S CB 1.612 64.849 63.200 0.061 0.000 1.094 12 S HN 1.150 nan 8.310 nan 0.000 0.474 13 C N 4.997 124.310 119.300 0.022 0.000 2.782 13 C HA 0.505 4.965 4.460 -0.000 0.000 0.328 13 C C 0.842 175.833 174.990 0.002 0.000 1.145 13 C CA -0.614 58.405 59.018 0.003 0.000 1.358 13 C CB 0.397 28.122 27.740 -0.025 0.000 1.841 13 C HN 1.023 nan 8.230 nan 0.000 0.477 14 L N 3.969 125.191 121.223 -0.001 0.000 2.610 14 L HA 0.324 4.664 4.340 -0.000 0.000 0.232 14 L C 1.334 178.202 176.870 -0.003 0.000 1.149 14 L CA 1.126 55.966 54.840 0.001 0.000 0.872 14 L CB -0.486 41.574 42.059 0.001 0.000 0.992 14 L HN 0.909 nan 8.230 nan 0.000 0.447 15 G N -1.125 107.668 108.800 -0.012 0.000 2.650 15 G HA2 0.285 4.245 3.960 -0.000 0.000 0.310 15 G HA3 0.285 4.245 3.960 -0.000 0.000 0.310 15 G C -1.637 173.249 174.900 -0.023 0.000 1.270 15 G CA -0.405 44.688 45.100 -0.012 0.000 0.810 15 G HN -0.068 nan 8.290 nan 0.000 0.493 16 N N 1.078 119.768 118.700 -0.016 0.000 2.824 16 N HA 0.391 5.131 4.740 -0.000 0.000 0.224 16 N C -2.471 173.047 175.510 0.013 0.000 1.418 16 N CA -0.777 52.263 53.050 -0.017 0.000 0.743 16 N CB 1.258 39.743 38.487 -0.003 0.000 1.395 16 N HN 0.557 nan 8.380 nan 0.000 0.548 17 P HA 0.854 nan 4.420 nan 0.000 0.281 17 P C -0.092 177.171 177.300 -0.063 0.000 1.281 17 P CA -0.402 62.647 63.100 -0.086 0.000 0.811 17 P CB 1.743 33.347 31.700 -0.159 0.000 1.154 18 G N -0.854 107.887 108.800 -0.098 0.000 2.342 18 G HA2 0.408 4.368 3.960 -0.000 0.000 0.297 18 G HA3 0.408 4.368 3.960 -0.000 0.000 0.297 18 G C -3.414 171.458 174.900 -0.046 0.000 1.313 18 G CA -0.889 44.182 45.100 -0.048 0.000 0.830 18 G HN 0.288 nan 8.290 nan 0.000 0.506 19 P HA 0.409 nan 4.420 nan 0.000 0.264 19 P C 0.349 177.655 177.300 0.010 0.000 1.193 19 P CA 0.742 63.844 63.100 0.005 0.000 0.763 19 P CB 1.201 32.903 31.700 0.003 0.000 0.810 20 G N 1.362 110.188 108.800 0.043 0.000 2.766 20 G HA2 0.769 4.729 3.960 -0.000 0.000 0.288 20 G HA3 0.769 4.729 3.960 -0.000 0.000 0.288 20 G C -1.171 173.799 174.900 0.116 0.000 1.408 20 G CA -0.815 44.319 45.100 0.056 0.000 0.852 20 G HN 0.639 nan 8.290 nan 0.000 0.487 21 G N -1.691 107.175 108.800 0.111 0.000 2.660 21 G HA2 0.709 4.669 3.960 -0.000 0.000 0.290 21 G HA3 0.709 4.669 3.960 -0.000 0.000 0.290 21 G C -1.641 173.352 174.900 0.154 0.000 1.432 21 G CA -0.494 44.667 45.100 0.102 0.000 0.807 21 G HN 1.340 nan 8.290 nan 0.000 0.485 22 Y N -1.276 119.114 120.300 0.151 0.000 2.570 22 Y HA 0.878 5.428 4.550 -0.000 0.000 0.345 22 Y C 0.085 176.060 175.900 0.126 0.000 1.014 22 Y CA -1.831 56.343 58.100 0.123 0.000 1.063 22 Y CB 1.985 40.516 38.460 0.119 0.000 1.272 22 Y HN 0.907 nan 8.280 nan 0.000 0.477 23 G N 0.357 109.398 108.800 0.402 0.000 2.701 23 G HA2 0.765 4.725 3.960 -0.000 0.000 0.300 23 G HA3 0.765 4.725 3.960 -0.000 0.000 0.300 23 G C -1.993 173.110 174.900 0.338 0.000 1.410 23 G CA -0.572 44.713 45.100 0.309 0.000 1.014 23 G HN 1.191 nan 8.290 nan 0.000 0.509 24 A N 1.507 124.545 122.820 0.365 0.000 2.549 24 A HA 0.864 5.184 4.320 -0.000 0.000 0.297 24 A C -1.275 176.521 177.584 0.353 0.000 1.061 24 A CA -0.577 51.658 52.037 0.331 0.000 0.690 24 A CB 1.379 20.550 19.000 0.285 0.000 1.287 24 A HN 0.741 nan 8.150 nan 0.000 0.402 25 I N 1.646 122.410 120.570 0.324 0.000 2.533 25 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 25 I C -0.947 175.352 176.117 0.303 0.000 1.056 25 I CA -0.474 61.009 61.300 0.304 0.000 1.057 25 I CB 2.005 40.180 38.000 0.292 0.000 1.240 25 I HN 0.651 nan 8.210 nan 0.000 0.423 26 L N 6.811 128.190 121.223 0.259 0.000 2.305 26 L HA 0.597 4.937 4.340 -0.000 0.000 0.284 26 L C -0.877 176.094 176.870 0.168 0.000 1.013 26 L CA -0.383 54.570 54.840 0.188 0.000 0.819 26 L CB 0.781 42.990 42.059 0.250 0.000 1.227 26 L HN 0.613 nan 8.230 nan 0.000 0.417 27 R N 4.708 125.302 120.500 0.158 0.000 2.494 27 R HA 0.408 4.748 4.340 -0.000 0.000 0.305 27 R C -1.936 174.480 176.300 0.193 0.000 0.959 27 R CA -0.702 55.502 56.100 0.174 0.000 0.864 27 R CB 2.417 32.851 30.300 0.225 0.000 1.159 27 R HN 0.675 nan 8.270 nan 0.000 0.446 28 Y N 2.553 122.869 120.300 0.027 0.000 2.362 28 Y HA 0.181 4.731 4.550 -0.000 0.000 0.326 28 Y C -0.224 175.683 175.900 0.012 0.000 1.083 28 Y CA -0.724 57.381 58.100 0.008 0.000 1.073 28 Y CB 1.120 39.579 38.460 -0.001 0.000 1.211 28 Y HN 0.624 nan 8.280 nan 0.000 0.433 29 R N 4.299 124.453 120.500 -0.575 0.000 3.416 29 R HA -0.231 4.109 4.340 -0.000 0.000 0.263 29 R C 0.971 177.141 176.300 -0.217 0.000 1.053 29 R CA 1.300 57.103 56.100 -0.495 0.000 0.705 29 R CB -1.990 27.860 30.300 -0.750 0.000 1.124 29 R HN 1.627 nan 8.270 nan 0.000 0.444 30 G N -0.654 108.081 108.800 -0.108 0.000 2.267 30 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.257 30 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.257 30 G C 0.425 175.315 174.900 -0.016 0.000 0.998 30 G CA 0.751 45.825 45.100 -0.045 0.000 0.620 30 G HN 0.454 nan 8.290 nan 0.000 0.529 31 R N 0.777 121.268 120.500 -0.015 0.000 2.615 31 R HA 0.598 4.938 4.340 -0.000 0.000 0.270 31 R C -0.056 176.280 176.300 0.060 0.000 1.081 31 R CA 0.004 56.120 56.100 0.027 0.000 1.154 31 R CB 0.707 31.039 30.300 0.054 0.000 1.063 31 R HN 0.428 nan 8.270 nan 0.000 0.519 32 E N 0.914 121.141 120.200 0.045 0.000 2.314 32 E HA 0.289 4.639 4.350 -0.000 0.000 0.272 32 E C -1.331 175.272 176.600 0.006 0.000 0.884 32 E CA -0.674 55.754 56.400 0.047 0.000 0.753 32 E CB 1.996 31.715 29.700 0.033 0.000 1.213 32 E HN 0.250 nan 8.360 nan 0.000 0.432 33 K N 1.623 122.021 120.400 -0.004 0.000 2.397 33 K HA 0.435 4.755 4.320 -0.000 0.000 0.253 33 K C -1.234 175.213 176.600 -0.256 0.000 0.932 33 K CA -0.598 55.599 56.287 -0.150 0.000 0.795 33 K CB 2.276 34.720 32.500 -0.094 0.000 1.159 33 K HN 0.370 nan 8.250 nan 0.000 0.424 34 T N 2.471 116.763 114.554 -0.436 0.000 2.888 34 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 34 T C -0.985 173.334 174.700 -0.635 0.000 1.017 34 T CA -0.459 61.443 62.100 -0.331 0.000 1.022 34 T CB 0.479 69.263 68.868 -0.141 0.000 1.013 34 T HN 0.254 nan 8.240 nan 0.000 0.465 35 F N 1.268 121.289 119.950 0.119 0.000 2.581 35 F HA 0.656 5.183 4.527 -0.000 0.000 0.311 35 F C 0.177 176.094 175.800 0.196 0.000 1.113 35 F CA -0.743 57.363 58.000 0.176 0.000 0.935 35 F CB 2.274 41.419 39.000 0.242 0.000 1.232 35 F HN 0.638 nan 8.300 nan 0.000 0.445 36 S N 1.503 117.336 115.700 0.222 0.000 2.543 36 S HA 0.961 5.431 4.470 -0.000 0.000 0.274 36 S C -1.511 172.829 174.600 -0.433 0.000 1.149 36 S CA -0.577 57.522 58.200 -0.169 0.000 0.866 36 S CB 1.754 64.908 63.200 -0.076 0.000 1.111 36 S HN 1.550 nan 8.310 nan 0.000 0.457 37 A N 0.747 123.061 122.820 -0.844 0.000 2.577 37 A HA 0.893 5.213 4.320 -0.000 0.000 0.297 37 A C -0.215 177.086 177.584 -0.472 0.000 1.060 37 A CA -0.334 51.351 52.037 -0.586 0.000 0.697 37 A CB 1.043 19.754 19.000 -0.482 0.000 1.281 37 A HN 1.906 nan 8.150 nan 0.000 0.402 38 G N 0.137 108.697 108.800 -0.400 0.000 2.415 38 G HA2 0.620 4.580 3.960 -0.000 0.000 0.327 38 G HA3 0.620 4.580 3.960 -0.000 0.000 0.327 38 G C -1.416 173.236 174.900 -0.413 0.000 1.182 38 G CA -0.350 44.602 45.100 -0.247 0.000 0.924 38 G HN 0.499 nan 8.290 nan 0.000 0.470 39 Y N 0.390 120.666 120.300 -0.040 0.000 2.429 39 Y HA 0.327 4.877 4.550 -0.000 0.000 0.342 39 Y C 1.876 177.759 175.900 -0.029 0.000 1.004 39 Y CA -0.444 57.643 58.100 -0.021 0.000 1.075 39 Y CB 2.317 40.773 38.460 -0.006 0.000 1.214 39 Y HN 0.679 nan 8.280 nan 0.000 0.455 40 T N -1.007 113.604 114.554 0.095 0.000 2.788 40 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 40 T C 0.678 175.402 174.700 0.040 0.000 1.044 40 T CA 1.052 63.182 62.100 0.050 0.000 1.139 40 T CB 0.075 68.967 68.868 0.039 0.000 0.867 40 T HN 0.546 nan 8.240 nan 0.000 0.454 41 R N 0.078 120.603 120.500 0.043 0.000 2.512 41 R HA 0.517 4.857 4.340 -0.000 0.000 0.291 41 R C -1.300 174.890 176.300 -0.184 0.000 1.097 41 R CA -0.167 55.911 56.100 -0.036 0.000 0.940 41 R CB 1.942 32.257 30.300 0.025 0.000 1.198 41 R HN 0.252 nan 8.270 nan 0.000 0.429 42 T N 0.652 115.012 114.554 -0.325 0.000 2.649 42 T HA 0.490 4.840 4.350 -0.000 0.000 0.305 42 T C -1.345 173.060 174.700 -0.490 0.000 1.409 42 T CA -0.084 61.691 62.100 -0.542 0.000 1.021 42 T CB 1.405 70.112 68.868 -0.268 0.000 1.726 42 T HN 0.634 nan 8.240 nan 0.000 0.475 43 T N -0.349 113.981 114.554 -0.374 0.000 2.901 43 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 43 T C 0.914 175.535 174.700 -0.131 0.000 1.084 43 T CA -0.667 61.300 62.100 -0.223 0.000 1.008 43 T CB 1.633 70.392 68.868 -0.180 0.000 1.170 43 T HN 0.523 nan 8.240 nan 0.000 0.509 44 N N 1.078 119.726 118.700 -0.086 0.000 2.069 44 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 44 N C 1.236 176.717 175.510 -0.048 0.000 1.031 44 N CA 1.662 54.688 53.050 -0.040 0.000 0.852 44 N CB -0.576 37.900 38.487 -0.017 0.000 1.018 44 N HN 0.583 nan 8.380 nan 0.000 0.423 45 N N 1.067 119.687 118.700 -0.134 0.000 2.120 45 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 45 N C 1.815 177.271 175.510 -0.090 0.000 1.024 45 N CA 0.888 53.812 53.050 -0.209 0.000 0.852 45 N CB -0.386 37.636 38.487 -0.775 0.000 1.003 45 N HN 0.383 nan 8.380 nan 0.000 0.424 46 R N -0.101 120.333 120.500 -0.111 0.000 2.092 46 R HA 0.093 4.433 4.340 -0.000 0.000 0.231 46 R C 1.990 178.231 176.300 -0.099 0.000 1.119 46 R CA 0.823 56.862 56.100 -0.100 0.000 0.970 46 R CB -0.089 30.145 30.300 -0.110 0.000 0.864 46 R HN 0.184 nan 8.270 nan 0.000 0.440 47 M N -0.027 119.539 119.600 -0.058 0.000 2.175 47 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 47 M C 2.383 178.715 176.300 0.054 0.000 1.063 47 M CA 1.309 56.625 55.300 0.027 0.000 1.119 47 M CB -0.845 31.806 32.600 0.084 0.000 1.377 47 M HN 0.164 nan 8.290 nan 0.000 0.415 48 A N 0.255 123.106 122.820 0.053 0.000 1.933 48 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 48 A C 2.305 179.909 177.584 0.034 0.000 1.175 48 A CA 1.197 53.287 52.037 0.089 0.000 0.628 48 A CB -0.805 18.283 19.000 0.146 0.000 0.814 48 A HN 0.454 nan 8.150 nan 0.000 0.444 49 L N -1.935 119.261 121.223 -0.045 0.000 2.056 49 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 49 L C 2.727 179.501 176.870 -0.160 0.000 1.078 49 L CA 1.546 56.294 54.840 -0.153 0.000 0.749 49 L CB -0.384 41.482 42.059 -0.321 0.000 0.901 49 L HN 0.411 nan 8.230 nan 0.000 0.433 50 M N 0.011 119.498 119.600 -0.188 0.000 2.149 50 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 50 M C 2.283 178.283 176.300 -0.501 0.000 1.064 50 M CA 1.965 57.075 55.300 -0.318 0.000 1.102 50 M CB -0.483 31.942 32.600 -0.292 0.000 1.369 50 M HN 0.220 nan 8.290 nan 0.000 0.408 51 A N -0.415 122.208 122.820 -0.329 0.000 1.865 51 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 51 A C 2.362 179.827 177.584 -0.198 0.000 1.191 51 A CA 2.362 54.248 52.037 -0.252 0.000 0.623 51 A CB -1.486 17.547 19.000 0.055 0.000 0.826 51 A HN 0.606 nan 8.150 nan 0.000 0.444 52 A N -0.322 122.437 122.820 -0.102 0.000 1.898 52 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 52 A C 2.145 179.645 177.584 -0.141 0.000 1.181 52 A CA 1.462 53.453 52.037 -0.077 0.000 0.620 52 A CB -0.612 18.425 19.000 0.063 0.000 0.819 52 A HN 0.503 nan 8.150 nan 0.000 0.442 53 I N -0.441 120.034 120.570 -0.159 0.000 2.127 53 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 53 I C 2.387 178.367 176.117 -0.230 0.000 1.075 53 I CA 1.404 62.609 61.300 -0.159 0.000 1.334 53 I CB -0.404 37.500 38.000 -0.161 0.000 1.040 53 I HN 0.161 nan 8.210 nan 0.000 0.405 54 V N 0.998 120.705 119.914 -0.345 0.000 2.287 54 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 54 V C 2.683 178.435 176.094 -0.571 0.000 1.053 54 V CA 2.080 64.124 62.300 -0.428 0.000 1.027 54 V CB -1.063 30.446 31.823 -0.524 0.000 0.646 54 V HN 0.517 nan 8.190 nan 0.000 0.447 55 A N -0.381 122.134 122.820 -0.508 0.000 1.877 55 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 55 A C 2.219 179.598 177.584 -0.341 0.000 1.186 55 A CA 1.787 53.529 52.037 -0.492 0.000 0.620 55 A CB -0.530 18.337 19.000 -0.221 0.000 0.822 55 A HN 0.495 nan 8.150 nan 0.000 0.443 56 L N -0.638 120.436 121.223 -0.249 0.000 2.056 56 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 56 L C 2.375 179.190 176.870 -0.090 0.000 1.078 56 L CA 1.460 56.198 54.840 -0.170 0.000 0.749 56 L CB -0.537 41.472 42.059 -0.083 0.000 0.901 56 L HN 0.460 nan 8.230 nan 0.000 0.433 57 E N 0.005 120.129 120.200 -0.127 0.000 2.472 57 E HA -0.115 4.235 4.350 -0.000 0.000 0.200 57 E C 1.967 178.506 176.600 -0.102 0.000 1.046 57 E CA 0.661 57.008 56.400 -0.089 0.000 0.871 57 E CB -0.000 29.638 29.700 -0.103 0.000 0.806 57 E HN 0.476 nan 8.360 nan 0.000 0.533 58 A N 0.792 123.508 122.820 -0.173 0.000 2.169 58 A HA 0.072 4.392 4.320 -0.000 0.000 0.212 58 A C 1.016 178.579 177.584 -0.034 0.000 1.153 58 A CA -0.013 51.960 52.037 -0.107 0.000 0.756 58 A CB -0.045 18.841 19.000 -0.190 0.000 0.813 58 A HN 0.076 nan 8.150 nan 0.000 0.471 59 L N 0.460 121.646 121.223 -0.062 0.000 2.416 59 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 59 L C 0.753 177.616 176.870 -0.013 0.000 1.161 59 L CA -0.455 54.349 54.840 -0.060 0.000 0.845 59 L CB 0.650 42.613 42.059 -0.160 0.000 1.119 59 L HN 0.095 nan 8.230 nan 0.000 0.464 60 K N 2.834 123.213 120.400 -0.035 0.000 2.372 60 K HA 0.168 4.488 4.320 -0.000 0.000 0.200 60 K C -0.165 176.395 176.600 -0.066 0.000 1.022 60 K CA 0.134 56.396 56.287 -0.042 0.000 1.125 60 K CB 0.291 32.771 32.500 -0.034 0.000 0.855 60 K HN 0.763 nan 8.250 nan 0.000 0.524 61 E N -1.171 118.995 120.200 -0.058 0.000 2.423 61 E HA 0.237 4.587 4.350 -0.000 0.000 0.280 61 E C -1.353 175.234 176.600 -0.021 0.000 1.030 61 E CA -0.879 55.467 56.400 -0.090 0.000 0.812 61 E CB 0.416 30.087 29.700 -0.048 0.000 1.313 61 E HN 0.049 nan 8.360 nan 0.000 0.456 62 H N -0.177 118.926 119.070 0.055 0.000 3.091 62 H HA 0.228 4.784 4.556 -0.000 0.000 0.289 62 H C -0.520 174.886 175.328 0.129 0.000 0.995 62 H CA 0.324 56.432 56.048 0.099 0.000 1.461 62 H CB 0.181 29.946 29.762 0.004 0.000 1.510 62 H HN 0.382 nan 8.280 nan 0.000 0.546 63 C N 2.550 122.060 119.300 0.350 0.000 2.630 63 C HA 0.309 4.769 4.460 -0.000 0.000 0.346 63 C C 0.430 175.446 174.990 0.043 0.000 1.245 63 C CA -0.893 58.163 59.018 0.063 0.000 1.804 63 C CB 1.597 29.244 27.740 -0.155 0.000 2.279 63 C HN 0.805 nan 8.230 nan 0.000 0.498 64 E N 0.943 121.130 120.200 -0.022 0.000 2.081 64 E HA 0.506 4.856 4.350 -0.000 0.000 0.281 64 E C -1.428 175.108 176.600 -0.107 0.000 0.986 64 E CA -0.086 56.291 56.400 -0.038 0.000 0.796 64 E CB 0.725 30.411 29.700 -0.024 0.000 1.085 64 E HN 0.500 nan 8.360 nan 0.000 0.398 65 V N 6.711 126.530 119.914 -0.159 0.000 2.398 65 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 65 V C 0.192 176.111 176.094 -0.291 0.000 1.026 65 V CA -0.662 61.486 62.300 -0.253 0.000 0.868 65 V CB 1.441 33.058 31.823 -0.343 0.000 0.982 65 V HN 0.679 nan 8.190 nan 0.000 0.443 66 I N 5.922 126.315 120.570 -0.295 0.000 2.307 66 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 66 I C -0.284 175.568 176.117 -0.441 0.000 1.054 66 I CA -0.091 61.019 61.300 -0.317 0.000 1.218 66 I CB 0.900 38.756 38.000 -0.240 0.000 1.398 66 I HN 0.405 nan 8.210 nan 0.000 0.475 67 L N 5.928 126.828 121.223 -0.538 0.000 2.257 67 L HA 0.361 4.700 4.340 -0.000 0.000 0.290 67 L C 0.224 176.851 176.870 -0.405 0.000 1.044 67 L CA -0.003 54.479 54.840 -0.596 0.000 0.810 67 L CB 1.299 42.764 42.059 -0.990 0.000 1.193 67 L HN 0.528 nan 8.230 nan 0.000 0.425 68 S N 3.327 118.841 115.700 -0.311 0.000 2.462 68 S HA 0.645 5.115 4.470 -0.000 0.000 0.294 68 S C -0.499 174.146 174.600 0.075 0.000 1.144 68 S CA -0.283 57.852 58.200 -0.107 0.000 1.088 68 S CB 1.320 64.491 63.200 -0.047 0.000 1.009 68 S HN 0.701 nan 8.310 nan 0.000 0.484 69 T N 2.058 116.720 114.554 0.180 0.000 2.982 69 T HA 0.332 4.682 4.350 -0.000 0.000 0.321 69 T C -0.474 174.400 174.700 0.290 0.000 1.229 69 T CA -0.634 61.629 62.100 0.271 0.000 1.044 69 T CB 1.237 70.339 68.868 0.389 0.000 1.184 69 T HN 0.750 nan 8.240 nan 0.000 0.477 70 D N 1.843 122.383 120.400 0.233 0.000 2.349 70 D HA 0.088 4.728 4.640 -0.000 0.000 0.214 70 D C 0.652 177.069 176.300 0.195 0.000 1.063 70 D CA -0.206 53.916 54.000 0.202 0.000 0.847 70 D CB 0.304 41.202 40.800 0.164 0.000 0.933 70 D HN 0.303 nan 8.370 nan 0.000 0.513 71 S N 0.898 116.734 115.700 0.227 0.000 2.465 71 S HA -0.034 4.436 4.470 -0.000 0.000 0.280 71 S C 1.051 175.745 174.600 0.156 0.000 1.232 71 S CA -0.416 57.908 58.200 0.206 0.000 1.066 71 S CB 1.176 64.521 63.200 0.242 0.000 0.929 71 S HN 0.101 nan 8.310 nan 0.000 0.494 72 Q N 4.220 124.091 119.800 0.117 0.000 2.230 72 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 72 Q C 1.213 177.227 176.000 0.022 0.000 0.963 72 Q CA 1.428 57.243 55.803 0.019 0.000 0.866 72 Q CB -0.208 28.555 28.738 0.041 0.000 0.931 72 Q HN 1.004 nan 8.270 nan 0.000 0.452 73 Y N 0.359 120.689 120.300 0.050 0.000 2.163 73 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 73 Y C 2.074 178.091 175.900 0.194 0.000 1.136 73 Y CA 1.394 59.588 58.100 0.157 0.000 1.147 73 Y CB -0.259 38.343 38.460 0.236 0.000 0.987 73 Y HN -0.121 nan 8.280 nan 0.000 0.509 74 V N 1.191 121.199 119.914 0.156 0.000 2.407 74 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 74 V C 2.532 178.515 176.094 -0.184 0.000 1.055 74 V CA 2.220 64.596 62.300 0.126 0.000 1.049 74 V CB -0.791 31.154 31.823 0.202 0.000 0.662 74 V HN 0.364 nan 8.190 nan 0.000 0.455 75 R N -0.150 120.063 120.500 -0.480 0.000 2.073 75 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 75 R C 2.407 178.093 176.300 -1.024 0.000 1.134 75 R CA 1.915 57.235 56.100 -1.300 0.000 0.952 75 R CB -0.245 29.223 30.300 -1.387 0.000 0.850 75 R HN 0.567 nan 8.270 nan 0.000 0.433 76 Q N -0.861 118.437 119.800 -0.836 0.000 2.084 76 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 76 Q C 2.057 177.110 176.000 -1.578 0.000 0.978 76 Q CA 1.493 56.592 55.803 -1.172 0.000 0.844 76 Q CB -0.176 27.864 28.738 -1.163 0.000 0.898 76 Q HN 0.587 nan 8.270 nan 0.000 0.426 77 G N 1.161 109.297 108.800 -1.107 0.000 2.433 77 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 77 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 77 G C 1.390 175.781 174.900 -0.849 0.000 1.186 77 G CA 0.549 45.036 45.100 -1.023 0.000 0.779 77 G HN 0.158 nan 8.290 nan 0.000 0.543 78 I N 2.019 122.281 120.570 -0.514 0.000 2.179 78 I HA -0.132 4.037 4.170 -0.000 0.000 0.242 78 I C 3.042 178.904 176.117 -0.425 0.000 1.088 78 I CA 2.090 63.169 61.300 -0.369 0.000 1.357 78 I CB -1.514 36.221 38.000 -0.442 0.000 1.051 78 I HN 0.385 nan 8.210 nan 0.000 0.409 79 T N -2.629 111.583 114.554 -0.570 0.000 3.100 79 T HA 0.048 4.398 4.350 -0.000 0.000 0.253 79 T C 1.465 175.840 174.700 -0.543 0.000 1.118 79 T CA 0.486 62.298 62.100 -0.480 0.000 1.058 79 T CB 0.199 68.768 68.868 -0.499 0.000 0.953 79 T HN 0.419 nan 8.240 nan 0.000 0.515 80 Q N -1.705 117.620 119.800 -0.792 0.000 2.215 80 Q HA 0.256 4.596 4.340 -0.000 0.000 0.257 80 Q C 0.917 176.467 176.000 -0.750 0.000 0.792 80 Q CA -0.264 55.046 55.803 -0.820 0.000 0.958 80 Q CB 0.697 28.771 28.738 -1.107 0.000 1.158 80 Q HN 0.517 nan 8.270 nan 0.000 0.490 81 W N -0.533 120.268 121.300 -0.833 0.000 3.283 81 W HA 0.271 4.931 4.660 -0.000 0.000 0.235 81 W C 1.631 177.240 176.519 -1.516 0.000 1.123 81 W CA -0.542 56.005 57.345 -1.329 0.000 1.534 81 W CB -0.619 27.659 29.460 -1.970 0.000 0.839 81 W HN 0.050 nan 8.180 nan 0.000 0.734 82 I N 1.473 121.455 120.570 -0.980 0.000 2.113 82 I HA -0.381 3.789 4.170 -0.000 0.000 0.242 82 I C 2.637 178.568 176.117 -0.310 0.000 1.064 82 I CA 2.609 63.616 61.300 -0.489 0.000 1.320 82 I CB -0.845 37.056 38.000 -0.165 0.000 1.028 82 I HN -0.030 nan 8.210 nan 0.000 0.406 83 H N 0.870 119.746 119.070 -0.325 0.000 2.265 83 H HA -0.198 4.358 4.556 -0.000 0.000 0.295 83 H C 2.079 177.268 175.328 -0.232 0.000 1.084 83 H CA 2.694 58.611 56.048 -0.219 0.000 1.261 83 H CB -0.586 29.067 29.762 -0.182 0.000 1.360 83 H HN 0.536 nan 8.280 nan 0.000 0.487 84 N N -0.919 117.594 118.700 -0.311 0.000 2.120 84 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 84 N C 1.562 176.918 175.510 -0.258 0.000 1.024 84 N CA 0.760 53.629 53.050 -0.302 0.000 0.852 84 N CB -0.173 38.184 38.487 -0.216 0.000 1.003 84 N HN 0.386 nan 8.380 nan 0.000 0.424 85 W N 2.109 123.136 121.300 -0.456 0.000 2.318 85 W HA -0.107 4.553 4.660 -0.000 0.000 0.313 85 W C 2.085 178.043 176.519 -0.935 0.000 1.221 85 W CA 0.810 57.737 57.345 -0.697 0.000 1.266 85 W CB -0.706 28.160 29.460 -0.989 0.000 1.150 85 W HN 0.100 nan 8.180 nan 0.000 0.496 86 K N -0.212 119.795 120.400 -0.654 0.000 2.097 86 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 86 K C 1.645 178.085 176.600 -0.266 0.000 1.049 86 K CA 1.386 57.382 56.287 -0.485 0.000 0.933 86 K CB -0.480 31.887 32.500 -0.222 0.000 0.717 86 K HN -0.038 nan 8.250 nan 0.000 0.442 87 A N 1.353 123.997 122.820 -0.293 0.000 2.648 87 A HA 0.114 4.434 4.320 -0.000 0.000 0.269 87 A C 0.885 178.382 177.584 -0.145 0.000 1.392 87 A CA 0.012 51.918 52.037 -0.218 0.000 1.019 87 A CB -0.293 18.520 19.000 -0.311 0.000 1.009 87 A HN 0.241 nan 8.150 nan 0.000 0.565 88 R N -1.271 119.158 120.500 -0.118 0.000 2.451 88 R HA 0.204 4.544 4.340 -0.000 0.000 0.320 88 R C 0.740 177.033 176.300 -0.012 0.000 0.731 88 R CA 0.657 56.723 56.100 -0.057 0.000 0.978 88 R CB -0.204 30.067 30.300 -0.049 0.000 1.654 88 R HN 0.964 nan 8.270 nan 0.000 0.520 89 G N 1.161 109.971 108.800 0.016 0.000 2.221 89 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 89 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 89 G C -0.335 174.706 174.900 0.235 0.000 1.041 89 G CA 0.347 45.528 45.100 0.134 0.000 0.807 89 G HN 0.496 nan 8.290 nan 0.000 0.502 90 W N -1.663 119.640 121.300 0.004 0.000 6.111 90 W HA -0.173 4.487 4.660 -0.000 0.000 0.409 90 W C 0.802 177.234 176.519 -0.144 0.000 1.586 90 W CA 1.341 58.641 57.345 -0.075 0.000 1.027 90 W CB -1.499 27.901 29.460 -0.100 0.000 2.784 90 W HN 0.581 nan 8.180 nan 0.000 1.485 91 K N -0.823 119.591 120.400 0.022 0.000 2.433 91 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 91 K C 0.726 177.338 176.600 0.020 0.000 1.015 91 K CA -0.527 55.758 56.287 -0.003 0.000 0.860 91 K CB 1.867 34.376 32.500 0.014 0.000 1.359 91 K HN -0.101 nan 8.250 nan 0.000 0.452 92 T N -2.238 112.319 114.554 0.005 0.000 2.771 92 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 92 T C 1.367 176.074 174.700 0.011 0.000 1.005 92 T CA 0.007 62.124 62.100 0.028 0.000 0.944 92 T CB 0.921 69.782 68.868 -0.011 0.000 1.147 92 T HN 0.577 nan 8.240 nan 0.000 0.534 93 A N 0.723 123.541 122.820 -0.004 0.000 2.024 93 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 93 A C 1.677 179.253 177.584 -0.013 0.000 1.164 93 A CA 1.685 53.714 52.037 -0.013 0.000 0.643 93 A CB -0.893 18.093 19.000 -0.022 0.000 0.806 93 A HN 0.957 nan 8.150 nan 0.000 0.451 94 D N -1.984 118.407 120.400 -0.014 0.000 2.615 94 D HA 0.114 4.754 4.640 -0.000 0.000 0.236 94 D C -0.235 176.058 176.300 -0.012 0.000 1.233 94 D CA -0.174 53.818 54.000 -0.014 0.000 0.829 94 D CB 0.054 40.845 40.800 -0.016 0.000 1.024 94 D HN 0.106 nan 8.370 nan 0.000 0.490 95 K N -0.181 120.214 120.400 -0.009 0.000 3.274 95 K HA -0.146 4.174 4.320 -0.000 0.000 0.300 95 K C -0.029 176.565 176.600 -0.010 0.000 1.230 95 K CA 0.718 57.001 56.287 -0.007 0.000 0.884 95 K CB -1.606 30.891 32.500 -0.006 0.000 1.242 95 K HN 0.394 nan 8.250 nan 0.000 0.467 96 K N 0.581 120.971 120.400 -0.017 0.000 2.118 96 K HA 0.365 4.685 4.320 -0.000 0.000 0.264 96 K C -2.392 174.187 176.600 -0.035 0.000 1.000 96 K CA -2.224 54.049 56.287 -0.025 0.000 0.929 96 K CB 0.445 32.928 32.500 -0.029 0.000 1.021 96 K HN -0.175 nan 8.250 nan 0.000 0.463 97 P HA -0.021 nan 4.420 nan 0.000 0.271 97 P C -0.348 176.895 177.300 -0.095 0.000 1.216 97 P CA -0.407 62.660 63.100 -0.056 0.000 0.776 97 P CB 0.490 32.161 31.700 -0.047 0.000 0.881 98 V N 0.805 120.617 119.914 -0.170 0.000 2.686 98 V HA 0.276 4.396 4.120 -0.000 0.000 0.295 98 V C 0.444 176.436 176.094 -0.170 0.000 1.055 98 V CA -0.725 61.400 62.300 -0.292 0.000 1.050 98 V CB 0.452 31.780 31.823 -0.825 0.000 0.984 98 V HN 0.393 nan 8.190 nan 0.000 0.482 99 K N 3.726 124.079 120.400 -0.079 0.000 2.401 99 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 99 K C 0.462 177.174 176.600 0.185 0.000 1.018 99 K CA 0.361 56.681 56.287 0.055 0.000 0.981 99 K CB -0.034 32.538 32.500 0.120 0.000 0.933 99 K HN 0.992 nan 8.250 nan 0.000 0.477 100 N N 1.637 120.437 118.700 0.166 0.000 2.714 100 N HA -0.212 4.527 4.740 -0.000 0.000 0.250 100 N C 0.765 176.419 175.510 0.239 0.000 1.117 100 N CA 0.856 54.032 53.050 0.211 0.000 0.719 100 N CB -1.586 37.088 38.487 0.311 0.000 1.081 100 N HN 0.472 nan 8.380 nan 0.000 0.557 101 V N 1.290 121.264 119.914 0.100 0.000 2.380 101 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 101 V C 2.291 178.352 176.094 -0.056 0.000 1.063 101 V CA 2.817 65.127 62.300 0.017 0.000 1.055 101 V CB -0.143 31.627 31.823 -0.089 0.000 0.657 101 V HN 0.514 nan 8.190 nan 0.000 0.455 102 D N -0.314 120.054 120.400 -0.053 0.000 2.123 102 D HA -0.250 4.390 4.640 -0.000 0.000 0.196 102 D C 1.999 178.254 176.300 -0.076 0.000 0.992 102 D CA 2.137 56.086 54.000 -0.085 0.000 0.833 102 D CB -0.596 40.170 40.800 -0.058 0.000 0.954 102 D HN 0.525 nan 8.370 nan 0.000 0.455 103 L N -1.602 119.591 121.223 -0.051 0.000 2.209 103 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 103 L C 2.644 179.477 176.870 -0.061 0.000 1.094 103 L CA 0.413 55.193 54.840 -0.100 0.000 0.790 103 L CB -0.432 41.524 42.059 -0.172 0.000 0.932 103 L HN 0.036 nan 8.230 nan 0.000 0.447 104 W N 0.641 121.981 121.300 0.067 0.000 2.388 104 W HA -0.168 4.492 4.660 -0.000 0.000 0.294 104 W C 2.721 179.291 176.519 0.084 0.000 1.212 104 W CA 0.738 58.208 57.345 0.210 0.000 1.271 104 W CB -0.058 29.629 29.460 0.378 0.000 1.126 104 W HN 0.149 nan 8.180 nan 0.000 0.535 105 Q N -0.199 119.544 119.800 -0.096 0.000 2.119 105 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 105 Q C 2.227 178.166 176.000 -0.102 0.000 0.972 105 Q CA 1.221 56.767 55.803 -0.429 0.000 0.847 105 Q CB -0.293 27.990 28.738 -0.758 0.000 0.903 105 Q HN 0.297 nan 8.270 nan 0.000 0.433 106 R N 0.412 120.877 120.500 -0.058 0.000 2.073 106 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 106 R C 2.198 178.519 176.300 0.036 0.000 1.120 106 R CA 0.782 56.865 56.100 -0.029 0.000 0.967 106 R CB -0.144 30.123 30.300 -0.055 0.000 0.862 106 R HN 0.190 nan 8.270 nan 0.000 0.436 107 L N 1.319 122.594 121.223 0.087 0.000 2.046 107 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 107 L C 1.668 178.684 176.870 0.244 0.000 1.077 107 L CA 2.221 57.152 54.840 0.151 0.000 0.747 107 L CB -0.740 41.429 42.059 0.184 0.000 0.896 107 L HN 0.190 nan 8.230 nan 0.000 0.432 108 D N -0.517 120.084 120.400 0.335 0.000 2.123 108 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 108 D C 2.104 178.543 176.300 0.231 0.000 0.992 108 D CA 1.514 55.736 54.000 0.371 0.000 0.833 108 D CB -0.042 41.079 40.800 0.535 0.000 0.954 108 D HN 0.460 nan 8.370 nan 0.000 0.455 109 A N 0.220 123.129 122.820 0.148 0.000 1.933 109 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 109 A C 2.336 179.954 177.584 0.057 0.000 1.175 109 A CA 2.082 54.169 52.037 0.083 0.000 0.628 109 A CB -0.895 18.124 19.000 0.032 0.000 0.814 109 A HN 0.324 nan 8.150 nan 0.000 0.444 110 A N -0.439 122.419 122.820 0.063 0.000 1.968 110 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 110 A C 2.098 179.732 177.584 0.083 0.000 1.169 110 A CA 1.186 53.251 52.037 0.047 0.000 0.638 110 A CB -0.481 18.541 19.000 0.037 0.000 0.812 110 A HN 0.452 nan 8.150 nan 0.000 0.446 111 L N -0.649 120.651 121.223 0.128 0.000 2.093 111 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 111 L C 2.669 179.600 176.870 0.101 0.000 1.085 111 L CA 0.952 55.878 54.840 0.143 0.000 0.755 111 L CB -0.626 41.576 42.059 0.238 0.000 0.904 111 L HN 0.478 nan 8.230 nan 0.000 0.435 112 G N -1.270 107.583 108.800 0.087 0.000 2.559 112 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 112 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 112 G C 1.489 176.380 174.900 -0.015 0.000 1.126 112 G CA 0.074 45.208 45.100 0.057 0.000 0.778 112 G HN 0.291 nan 8.290 nan 0.000 0.543 113 Q N -0.230 119.487 119.800 -0.137 0.000 2.432 113 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 113 Q C 0.172 175.817 176.000 -0.591 0.000 0.945 113 Q CA 0.639 56.212 55.803 -0.384 0.000 0.924 113 Q CB 0.263 28.608 28.738 -0.654 0.000 1.016 113 Q HN 0.588 nan 8.270 nan 0.000 0.503 114 H N -1.350 117.758 119.070 0.064 0.000 2.941 114 H HA 0.303 4.859 4.556 -0.000 0.000 0.344 114 H C -0.899 174.428 175.328 -0.001 0.000 1.235 114 H CA -0.816 55.251 56.048 0.031 0.000 1.149 114 H CB 0.894 30.628 29.762 -0.046 0.000 1.885 114 H HN -0.178 nan 8.280 nan 0.000 0.558 115 Q N 1.736 121.608 119.800 0.120 0.000 2.406 115 Q HA 0.264 4.604 4.340 -0.000 0.000 0.242 115 Q C -0.813 175.175 176.000 -0.020 0.000 1.036 115 Q CA -0.327 55.496 55.803 0.034 0.000 0.904 115 Q CB -0.201 28.546 28.738 0.016 0.000 1.244 115 Q HN 0.313 nan 8.270 nan 0.000 0.478 116 I N 3.190 123.734 120.570 -0.043 0.000 2.396 116 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 116 I C -0.081 175.935 176.117 -0.167 0.000 0.999 116 I CA -0.398 60.800 61.300 -0.171 0.000 1.310 116 I CB 1.360 39.232 38.000 -0.213 0.000 1.404 116 I HN 0.545 nan 8.210 nan 0.000 0.496 117 K N 6.160 126.391 120.400 -0.280 0.000 2.656 117 K HA 0.310 4.630 4.320 -0.000 0.000 0.241 117 K C -1.670 174.740 176.600 -0.317 0.000 0.967 117 K CA -0.442 55.727 56.287 -0.195 0.000 0.946 117 K CB 0.897 33.310 32.500 -0.145 0.000 1.164 117 K HN 0.379 nan 8.250 nan 0.000 0.459 118 W N 2.608 123.700 121.300 -0.346 0.000 2.272 118 W HA 0.207 4.867 4.660 -0.000 0.000 0.318 118 W C 0.247 176.299 176.519 -0.778 0.000 1.255 118 W CA -0.206 56.734 57.345 -0.676 0.000 1.200 118 W CB 0.921 29.739 29.460 -1.071 0.000 1.170 118 W HN 0.471 nan 8.180 nan 0.000 0.549 119 E N 3.231 123.139 120.200 -0.488 0.000 2.186 119 E HA 0.211 4.561 4.350 -0.000 0.000 0.255 119 E C -1.531 174.892 176.600 -0.296 0.000 0.881 119 E CA -0.758 55.431 56.400 -0.351 0.000 0.752 119 E CB 0.489 30.081 29.700 -0.180 0.000 1.176 119 E HN 0.496 nan 8.360 nan 0.000 0.421 120 W N 6.253 127.604 121.300 0.084 0.000 2.365 120 W HA 0.241 4.901 4.660 -0.000 0.000 0.371 120 W C 0.593 177.121 176.519 0.016 0.000 1.006 120 W CA -1.056 56.319 57.345 0.050 0.000 1.528 120 W CB 0.351 29.816 29.460 0.009 0.000 1.497 120 W HN 0.228 nan 8.180 nan 0.000 0.367 121 V N 0.986 120.996 119.914 0.160 0.000 3.237 121 V HA 0.243 4.362 4.120 -0.000 0.000 0.305 121 V C 1.079 177.246 176.094 0.122 0.000 1.096 121 V CA -0.276 62.033 62.300 0.015 0.000 1.130 121 V CB 1.366 33.074 31.823 -0.192 0.000 1.048 121 V HN 0.493 nan 8.190 nan 0.000 0.484 122 K N 2.518 123.004 120.400 0.144 0.000 2.172 122 K HA 0.361 4.681 4.320 -0.000 0.000 0.203 122 K C 1.175 177.872 176.600 0.162 0.000 1.040 122 K CA 1.192 57.571 56.287 0.154 0.000 0.974 122 K CB -0.687 31.904 32.500 0.151 0.000 0.857 122 K HN 1.048 nan 8.250 nan 0.000 0.464 128 P HA -0.221 nan 4.420 nan 0.000 0.214 128 P C 1.310 178.527 177.300 -0.138 0.000 1.169 128 P CA 1.737 64.786 63.100 -0.085 0.000 0.908 128 P CB 0.635 32.274 31.700 -0.102 0.000 0.791 129 E N -0.542 119.467 120.200 -0.318 0.000 2.058 129 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 129 E C 1.773 178.252 176.600 -0.202 0.000 0.997 129 E CA 1.709 57.831 56.400 -0.463 0.000 0.801 129 E CB -1.240 27.602 29.700 -1.430 0.000 0.746 129 E HN 0.358 nan 8.360 nan 0.000 0.450 130 N N 0.745 119.381 118.700 -0.108 0.000 2.120 130 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 130 N C 1.531 177.089 175.510 0.080 0.000 1.024 130 N CA 1.458 54.559 53.050 0.085 0.000 0.852 130 N CB -0.135 38.443 38.487 0.150 0.000 1.003 130 N HN 0.280 nan 8.380 nan 0.000 0.424 131 E N 0.257 120.490 120.200 0.056 0.000 2.110 131 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 131 E C 2.009 178.629 176.600 0.033 0.000 0.988 131 E CA 0.746 57.174 56.400 0.047 0.000 0.804 131 E CB -0.072 29.643 29.700 0.025 0.000 0.745 131 E HN 0.296 nan 8.360 nan 0.000 0.458 132 R N 0.558 121.063 120.500 0.010 0.000 2.092 132 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 132 R C 2.254 178.581 176.300 0.045 0.000 1.119 132 R CA 1.485 57.592 56.100 0.012 0.000 0.970 132 R CB -0.346 29.945 30.300 -0.015 0.000 0.864 132 R HN 0.186 nan 8.270 nan 0.000 0.440 133 C N 0.312 119.657 119.300 0.074 0.000 2.432 133 C HA -0.051 4.409 4.460 -0.000 0.000 0.277 133 C C 2.425 177.480 174.990 0.108 0.000 1.249 133 C CA 1.171 60.261 59.018 0.119 0.000 1.725 133 C CB -1.330 26.511 27.740 0.169 0.000 2.028 133 C HN 0.663 nan 8.230 nan 0.000 0.477 134 N N 0.819 119.576 118.700 0.096 0.000 2.104 134 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 134 N C 1.688 177.235 175.510 0.061 0.000 1.024 134 N CA 1.774 54.874 53.050 0.085 0.000 0.853 134 N CB -0.289 38.245 38.487 0.079 0.000 1.008 134 N HN 0.605 nan 8.380 nan 0.000 0.424 135 E N -0.292 119.937 120.200 0.048 0.000 2.051 135 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 135 E C 1.933 178.549 176.600 0.027 0.000 0.991 135 E CA 0.975 57.393 56.400 0.031 0.000 0.799 135 E CB -0.091 29.621 29.700 0.021 0.000 0.748 135 E HN 0.405 nan 8.360 nan 0.000 0.449 136 L N 0.122 121.366 121.223 0.036 0.000 2.083 136 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 136 L C 2.567 179.448 176.870 0.017 0.000 1.083 136 L CA 1.016 55.872 54.840 0.026 0.000 0.752 136 L CB -0.402 41.686 42.059 0.048 0.000 0.899 136 L HN 0.205 nan 8.230 nan 0.000 0.433 137 A N 0.081 122.929 122.820 0.048 0.000 1.898 137 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 137 A C 2.376 179.976 177.584 0.026 0.000 1.181 137 A CA 1.382 53.448 52.037 0.049 0.000 0.620 137 A CB -0.417 18.642 19.000 0.099 0.000 0.819 137 A HN 0.306 nan 8.150 nan 0.000 0.442 138 R N -0.537 119.980 120.500 0.028 0.000 2.081 138 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 138 R C 2.481 178.781 176.300 0.002 0.000 1.131 138 R CA 1.203 57.314 56.100 0.018 0.000 0.960 138 R CB -0.463 29.849 30.300 0.020 0.000 0.856 138 R HN 0.503 nan 8.270 nan 0.000 0.436 139 A N 1.148 123.965 122.820 -0.005 0.000 1.933 139 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 139 A C 2.328 179.892 177.584 -0.033 0.000 1.175 139 A CA 1.713 53.740 52.037 -0.017 0.000 0.628 139 A CB -0.555 18.434 19.000 -0.018 0.000 0.814 139 A HN 0.409 nan 8.150 nan 0.000 0.444 140 A N -0.229 122.563 122.820 -0.046 0.000 1.897 140 A HA 0.251 4.570 4.320 -0.000 0.000 0.215 140 A C 2.480 180.030 177.584 -0.056 0.000 1.181 140 A CA 1.760 53.749 52.037 -0.079 0.000 0.620 140 A CB -0.969 17.951 19.000 -0.134 0.000 0.821 140 A HN 1.045 nan 8.150 nan 0.000 0.443 141 A N -1.045 121.761 122.820 -0.023 0.000 1.978 141 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 141 A C 2.036 179.613 177.584 -0.012 0.000 1.170 141 A CA 1.801 53.836 52.037 -0.003 0.000 0.636 141 A CB -0.420 18.587 19.000 0.012 0.000 0.810 141 A HN 0.417 nan 8.150 nan 0.000 0.448 142 M N -0.909 118.682 119.600 -0.016 0.000 2.595 142 M HA 0.069 4.549 4.480 -0.000 0.000 0.248 142 M C 0.689 176.975 176.300 -0.024 0.000 1.119 142 M CA 0.676 55.967 55.300 -0.016 0.000 1.079 142 M CB -0.869 31.724 32.600 -0.012 0.000 1.472 142 M HN 0.603 nan 8.290 nan 0.000 0.501 143 N N 1.267 119.945 118.700 -0.037 0.000 2.687 143 N HA 0.169 4.909 4.740 -0.000 0.000 0.275 143 N C -2.732 172.737 175.510 -0.068 0.000 1.789 143 N CA -0.984 52.038 53.050 -0.046 0.000 0.806 143 N CB 1.513 39.972 38.487 -0.046 0.000 1.256 143 N HN -0.072 nan 8.380 nan 0.000 0.500 144 P HA 0.101 nan 4.420 nan 0.000 0.271 144 P C 0.375 177.613 177.300 -0.103 0.000 1.216 144 P CA 0.226 63.270 63.100 -0.092 0.000 0.771 144 P CB 1.620 33.291 31.700 -0.047 0.000 0.864 145 T N 0.053 114.511 114.554 -0.161 0.000 2.975 145 T HA 0.307 4.657 4.350 -0.000 0.000 0.261 145 T C 0.599 175.208 174.700 -0.151 0.000 0.984 145 T CA -0.049 61.971 62.100 -0.134 0.000 0.911 145 T CB 0.018 68.809 68.868 -0.130 0.000 1.127 145 T HN 0.207 nan 8.240 nan 0.000 0.514 146 L N 0.545 121.620 121.223 -0.246 0.000 2.257 146 L HA 0.703 5.043 4.340 -0.000 0.000 0.257 146 L C -0.577 176.260 176.870 -0.055 0.000 1.033 146 L CA -1.222 53.493 54.840 -0.209 0.000 0.835 146 L CB 2.384 44.197 42.059 -0.409 0.000 1.398 146 L HN 0.132 nan 8.230 nan 0.000 0.429 147 E N 0.169 120.430 120.200 0.101 0.000 2.195 147 E HA 0.126 4.476 4.350 -0.000 0.000 0.271 147 E C -1.393 175.431 176.600 0.372 0.000 0.923 147 E CA -0.671 55.851 56.400 0.204 0.000 0.790 147 E CB 1.683 31.455 29.700 0.120 0.000 1.155 147 E HN 0.453 nan 8.360 nan 0.000 0.402 148 D N 3.271 123.859 120.400 0.314 0.000 2.517 148 D HA 0.090 4.730 4.640 -0.000 0.000 0.220 148 D C 0.311 176.691 176.300 0.133 0.000 1.158 148 D CA -0.027 54.058 54.000 0.141 0.000 0.992 148 D CB 0.519 41.296 40.800 -0.038 0.000 1.058 148 D HN 0.431 nan 8.370 nan 0.000 0.516 149 T N 1.356 115.983 114.554 0.121 0.000 2.778 149 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 149 T C 1.697 176.434 174.700 0.062 0.000 1.050 149 T CA 1.347 63.499 62.100 0.086 0.000 1.137 149 T CB 0.046 68.955 68.868 0.069 0.000 0.860 149 T HN 0.507 nan 8.240 nan 0.000 0.468 150 G N -0.656 108.175 108.800 0.052 0.000 2.985 150 G HA2 0.087 4.047 3.960 -0.000 0.000 0.209 150 G HA3 0.087 4.047 3.960 -0.000 0.000 0.209 150 G C 0.144 175.080 174.900 0.060 0.000 1.165 150 G CA -0.453 44.665 45.100 0.030 0.000 0.776 150 G HN 0.571 nan 8.290 nan 0.000 0.541 151 Y N 1.642 121.923 120.300 -0.032 0.000 2.335 151 Y HA 0.405 4.955 4.550 -0.000 0.000 0.331 151 Y C 0.183 176.075 175.900 -0.014 0.000 1.094 151 Y CA -0.688 57.395 58.100 -0.028 0.000 1.253 151 Y CB 0.680 39.123 38.460 -0.029 0.000 1.203 151 Y HN 0.075 nan 8.280 nan 0.000 0.508 152 Q N 5.764 125.123 119.800 -0.735 0.000 2.347 152 Q HA 0.388 4.728 4.340 -0.000 0.000 0.262 152 Q C -0.535 174.953 176.000 -0.854 0.000 0.980 152 Q CA -0.862 54.592 55.803 -0.582 0.000 0.867 152 Q CB 2.043 30.597 28.738 -0.306 0.000 1.242 152 Q HN 0.559 nan 8.270 nan 0.000 0.453 153 V N 0.000 119.596 119.914 -0.529 0.000 2.409 153 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 153 V CA 0.000 62.121 62.300 -0.298 0.000 1.235 153 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556