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 1mvf_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG SVQAGGSLRL ScAASGFTYS RKYMGWFRQA PGKEREGVAA DATA SEQUENCE IFIDNGNTIY ADSVQGRFTI SQDNAKNTVY LQMNSLKPED TAMYYcAASS DATA SEQUENCE RWMDYSALTA KAYNSWGQGT QVTVSSR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.080 176.000 0.133 0.000 1.003 1 Q CA 0.000 55.873 55.803 0.117 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 2 V N -1.566 118.356 119.914 0.012 0.000 3.049 2 V HA 0.839 5.291 4.120 0.554 0.000 0.309 2 V C -1.025 175.035 176.094 -0.057 0.000 1.148 2 V CA -0.763 61.513 62.300 -0.040 0.000 0.990 2 V CB 1.719 33.493 31.823 -0.080 0.000 1.039 2 V HN -0.036 nan 8.190 nan 0.000 0.430 3 Q N 2.739 122.498 119.800 -0.067 0.000 2.235 3 Q HA 0.794 5.466 4.340 0.554 0.000 0.250 3 Q C -0.567 175.389 176.000 -0.074 0.000 0.909 3 Q CA -0.475 55.295 55.803 -0.055 0.000 0.910 3 Q CB 1.868 30.577 28.738 -0.049 0.000 1.223 3 Q HN 0.754 nan 8.270 nan 0.000 0.432 4 L N 0.951 122.135 121.223 -0.065 0.000 2.365 4 L HA 0.767 5.439 4.340 0.554 0.000 0.273 4 L C -0.842 175.995 176.870 -0.055 0.000 1.000 4 L CA -1.006 53.780 54.840 -0.090 0.000 0.819 4 L CB 2.271 44.248 42.059 -0.136 0.000 1.284 4 L HN 0.388 nan 8.230 nan 0.000 0.418 5 V N 2.049 121.928 119.914 -0.059 0.000 2.409 5 V HA 0.329 4.781 4.120 0.554 0.000 0.290 5 V C -0.412 175.679 176.094 -0.005 0.000 1.017 5 V CA -0.701 61.585 62.300 -0.022 0.000 0.841 5 V CB 1.694 33.507 31.823 -0.018 0.000 1.003 5 V HN 0.696 nan 8.190 nan 0.000 0.426 6 E N 2.599 122.820 120.200 0.033 0.000 2.283 6 E HA 0.803 5.485 4.350 0.554 0.000 0.267 6 E C -0.051 176.613 176.600 0.106 0.000 1.045 6 E CA -0.296 56.179 56.400 0.124 0.000 0.884 6 E CB 1.656 31.482 29.700 0.209 0.000 1.106 6 E HN 0.856 nan 8.360 nan 0.000 0.408 7 S N -0.746 115.033 115.700 0.131 0.000 2.587 7 S HA 0.687 5.489 4.470 0.554 0.000 0.269 7 S C 0.466 175.095 174.600 0.049 0.000 1.154 7 S CA -0.413 57.829 58.200 0.070 0.000 0.824 7 S CB 1.428 64.658 63.200 0.051 0.000 1.118 7 S HN 0.999 nan 8.310 nan 0.000 0.462 8 G N -0.210 108.595 108.800 0.009 0.000 2.218 8 G HA2 0.066 4.358 3.960 0.554 0.000 0.216 8 G HA3 0.066 4.358 3.960 0.554 0.000 0.216 8 G C 0.777 175.635 174.900 -0.069 0.000 0.994 8 G CA 0.148 45.228 45.100 -0.033 0.000 0.637 8 G HN 1.685 nan 8.290 nan 0.000 0.505 9 G N -0.034 108.737 108.800 -0.048 0.000 2.690 9 G HA2 0.661 4.953 3.960 0.554 0.000 0.239 9 G HA3 0.661 4.953 3.960 0.554 0.000 0.239 9 G C 0.652 175.523 174.900 -0.049 0.000 1.233 9 G CA 1.158 46.223 45.100 -0.058 0.000 0.847 9 G HN 1.758 nan 8.290 nan 0.000 0.588 10 G N -1.487 107.284 108.800 -0.048 0.000 2.317 10 G HA2 0.456 4.748 3.960 0.554 0.000 0.293 10 G HA3 0.456 4.748 3.960 0.554 0.000 0.293 10 G C -1.004 173.877 174.900 -0.032 0.000 1.287 10 G CA -0.286 44.792 45.100 -0.036 0.000 0.850 10 G HN 0.970 nan 8.290 nan 0.000 0.515 11 S N -0.737 114.949 115.700 -0.025 0.000 2.437 11 S HA 0.749 5.551 4.470 0.554 0.000 0.305 11 S C -0.208 174.376 174.600 -0.026 0.000 1.109 11 S CA -0.521 57.669 58.200 -0.017 0.000 1.099 11 S CB 1.514 64.709 63.200 -0.007 0.000 1.004 11 S HN 0.856 nan 8.310 nan 0.000 0.475 12 V N 2.354 122.253 119.914 -0.026 0.000 2.876 12 V HA 0.427 4.879 4.120 0.554 0.000 0.312 12 V C -0.108 175.976 176.094 -0.016 0.000 1.085 12 V CA -0.973 61.309 62.300 -0.031 0.000 0.945 12 V CB 2.188 33.980 31.823 -0.052 0.000 1.017 12 V HN 0.748 nan 8.190 nan 0.000 0.428 13 Q N 1.132 120.922 119.800 -0.016 0.000 2.340 13 Q HA 0.615 5.287 4.340 0.554 0.000 0.249 13 Q C 0.480 176.477 176.000 -0.004 0.000 0.957 13 Q CA -0.098 55.700 55.803 -0.008 0.000 0.882 13 Q CB 1.453 30.186 28.738 -0.009 0.000 1.235 13 Q HN 1.274 nan 8.270 nan 0.000 0.439 14 A N 0.616 123.439 122.820 0.004 0.000 2.540 14 A HA 0.460 5.113 4.320 0.554 0.000 0.239 14 A C 1.526 179.114 177.584 0.006 0.000 1.061 14 A CA 0.659 52.703 52.037 0.011 0.000 0.758 14 A CB -0.787 18.222 19.000 0.014 0.000 0.991 14 A HN 1.853 nan 8.150 nan 0.000 0.502 15 G N 1.321 110.127 108.800 0.010 0.000 2.213 15 G HA2 -0.006 4.286 3.960 0.554 0.000 0.236 15 G HA3 -0.006 4.286 3.960 0.554 0.000 0.236 15 G C 0.951 175.847 174.900 -0.007 0.000 0.991 15 G CA 0.492 45.595 45.100 0.004 0.000 0.629 15 G HN 1.919 nan 8.290 nan 0.000 0.517 16 G N -0.356 108.435 108.800 -0.015 0.000 2.563 16 G HA2 0.617 4.909 3.960 0.554 0.000 0.283 16 G HA3 0.617 4.909 3.960 0.554 0.000 0.283 16 G C -0.015 174.854 174.900 -0.052 0.000 1.309 16 G CA 0.712 45.792 45.100 -0.033 0.000 1.022 16 G HN 0.900 nan 8.290 nan 0.000 0.501 17 S N -1.484 114.171 115.700 -0.076 0.000 2.600 17 S HA 0.728 5.530 4.470 0.554 0.000 0.300 17 S C -1.247 173.264 174.600 -0.147 0.000 1.087 17 S CA -0.392 57.738 58.200 -0.117 0.000 0.965 17 S CB 1.815 64.952 63.200 -0.106 0.000 1.089 17 S HN 0.595 nan 8.310 nan 0.000 0.496 18 L N 1.664 122.757 121.223 -0.217 0.000 2.505 18 L HA 0.596 5.268 4.340 0.554 0.000 0.259 18 L C -1.161 175.533 176.870 -0.293 0.000 0.952 18 L CA -0.335 54.365 54.840 -0.233 0.000 0.840 18 L CB 2.000 43.906 42.059 -0.256 0.000 1.358 18 L HN 0.723 nan 8.230 nan 0.000 0.409 19 R N 4.314 124.675 120.500 -0.232 0.000 2.393 19 R HA 0.767 5.439 4.340 0.554 0.000 0.315 19 R C -1.641 174.537 176.300 -0.203 0.000 0.952 19 R CA -0.544 55.422 56.100 -0.222 0.000 0.842 19 R CB 0.938 31.155 30.300 -0.138 0.000 1.163 19 R HN 0.734 nan 8.270 nan 0.000 0.450 20 L N 2.240 123.275 121.223 -0.313 0.000 2.352 20 L HA 0.574 5.246 4.340 0.554 0.000 0.269 20 L C -0.162 176.682 176.870 -0.043 0.000 1.034 20 L CA -0.851 53.818 54.840 -0.285 0.000 0.806 20 L CB 2.078 43.720 42.059 -0.695 0.000 1.244 20 L HN 0.653 nan 8.230 nan 0.000 0.447 21 S N -0.048 115.736 115.700 0.140 0.000 2.570 21 S HA 0.530 5.332 4.470 0.554 0.000 0.286 21 S C -1.390 173.373 174.600 0.271 0.000 1.099 21 S CA -0.566 57.745 58.200 0.185 0.000 0.913 21 S CB 2.205 65.490 63.200 0.142 0.000 1.085 21 S HN 0.689 nan 8.310 nan 0.000 0.480 22 c N 2.629 121.276 118.600 0.078 0.000 2.446 22 c HA 0.821 5.723 4.570 0.554 0.000 0.329 22 c C -0.347 173.652 174.090 -0.152 0.000 1.166 22 c CA -0.297 56.006 56.329 -0.043 0.000 1.341 22 c CB -0.604 41.763 42.510 -0.238 0.000 1.970 22 c HN 0.990 nan 8.230 nan 0.000 0.452 23 A N 4.659 127.412 122.820 -0.112 0.000 2.271 23 A HA 0.837 5.489 4.320 0.554 0.000 0.317 23 A C 0.113 177.626 177.584 -0.118 0.000 1.245 23 A CA 0.053 52.022 52.037 -0.114 0.000 0.857 23 A CB 0.760 19.718 19.000 -0.070 0.000 1.175 23 A HN 1.745 nan 8.150 nan 0.000 0.512 24 A N 2.344 125.083 122.820 -0.134 0.000 2.303 24 A HA 0.834 5.486 4.320 0.554 0.000 0.317 24 A C 0.367 177.877 177.584 -0.123 0.000 1.149 24 A CA 0.138 52.094 52.037 -0.135 0.000 0.822 24 A CB 0.590 19.497 19.000 -0.155 0.000 1.131 24 A HN 1.955 nan 8.150 nan 0.000 0.493 25 S N 0.212 115.841 115.700 -0.118 0.000 2.588 25 S HA 0.921 5.723 4.470 0.554 0.000 0.275 25 S C 0.183 174.697 174.600 -0.143 0.000 1.130 25 S CA 0.173 58.300 58.200 -0.123 0.000 0.855 25 S CB 1.267 64.407 63.200 -0.101 0.000 1.116 25 S HN 2.737 nan 8.310 nan 0.000 0.472 26 G N 1.163 109.847 108.800 -0.192 0.000 2.594 26 G HA2 -0.084 4.208 3.960 0.554 0.000 0.217 26 G HA3 -0.084 4.208 3.960 0.554 0.000 0.217 26 G C -0.653 174.043 174.900 -0.340 0.000 1.163 26 G CA -0.408 44.500 45.100 -0.319 0.000 1.074 26 G HN 0.980 nan 8.290 nan 0.000 0.589 27 F N 3.072 122.998 119.950 -0.040 0.000 2.659 27 F HA 0.319 5.177 4.527 0.552 0.000 0.360 27 F C 2.365 178.128 175.800 -0.062 0.000 1.218 27 F CA 0.615 58.605 58.000 -0.018 0.000 1.317 27 F CB 0.252 39.245 39.000 -0.012 0.000 1.697 27 F HN 0.571 nan 8.300 nan 0.000 0.637 28 T N -3.172 111.365 114.554 -0.028 0.000 2.929 28 T HA -0.280 4.402 4.350 0.554 0.000 0.271 28 T C 1.430 176.011 174.700 -0.198 0.000 1.085 28 T CA 1.275 63.272 62.100 -0.172 0.000 1.125 28 T CB -0.518 68.163 68.868 -0.310 0.000 0.874 28 T HN 0.408 nan 8.240 nan 0.000 0.494 29 Y N 2.186 122.513 120.300 0.046 0.000 2.546 29 Y HA 0.190 5.074 4.550 0.556 0.000 0.287 29 Y C 2.757 178.663 175.900 0.010 0.000 1.158 29 Y CA 0.288 58.408 58.100 0.033 0.000 1.307 29 Y CB -0.155 38.335 38.460 0.050 0.000 1.036 29 Y HN 0.453 nan 8.280 nan 0.000 0.532 30 S N -0.607 115.158 115.700 0.108 0.000 2.548 30 S HA 0.086 4.888 4.470 0.554 0.000 0.215 30 S C 0.704 175.237 174.600 -0.112 0.000 0.976 30 S CA -0.448 57.755 58.200 0.004 0.000 0.908 30 S CB -0.180 63.011 63.200 -0.015 0.000 0.781 30 S HN 0.193 nan 8.310 nan 0.000 0.519 31 R N 1.720 122.148 120.500 -0.121 0.000 2.458 31 R HA 0.218 4.890 4.340 0.554 0.000 0.303 31 R C 0.668 176.808 176.300 -0.267 0.000 1.013 31 R CA -0.156 55.807 56.100 -0.228 0.000 1.026 31 R CB 0.425 30.614 30.300 -0.184 0.000 0.948 31 R HN 0.157 nan 8.270 nan 0.000 0.417 32 K N 2.566 122.653 120.400 -0.522 0.000 2.214 32 K HA 0.058 4.711 4.320 0.554 0.000 0.201 32 K C 0.170 176.579 176.600 -0.319 0.000 1.049 32 K CA 1.186 57.092 56.287 -0.636 0.000 0.978 32 K CB 0.292 31.929 32.500 -1.439 0.000 0.842 32 K HN 0.591 nan 8.250 nan 0.000 0.474 33 Y N -1.962 118.105 120.300 -0.388 0.000 2.624 33 Y HA 0.634 5.511 4.550 0.544 0.000 0.334 33 Y C -0.737 175.038 175.900 -0.209 0.000 1.155 33 Y CA -1.368 56.532 58.100 -0.335 0.000 1.046 33 Y CB 1.011 39.130 38.460 -0.568 0.000 1.316 33 Y HN -0.279 nan 8.280 nan 0.000 0.457 34 M N 1.685 121.285 119.600 -0.000 0.000 2.591 34 M HA 0.825 5.637 4.480 0.554 0.000 0.306 34 M C -0.377 175.955 176.300 0.054 0.000 1.190 34 M CA -0.755 54.559 55.300 0.023 0.000 0.889 34 M CB 2.923 35.439 32.600 -0.140 0.000 1.728 34 M HN 1.061 nan 8.290 nan 0.000 0.458 35 G N 0.557 109.276 108.800 -0.135 0.000 2.695 35 G HA2 0.715 5.007 3.960 0.554 0.000 0.290 35 G HA3 0.715 5.007 3.960 0.554 0.000 0.290 35 G C -2.730 171.943 174.900 -0.379 0.000 1.410 35 G CA -0.547 44.425 45.100 -0.213 0.000 0.844 35 G HN 0.691 nan 8.290 nan 0.000 0.478 36 W N -0.182 121.018 121.300 -0.166 0.000 2.529 36 W HA 0.732 5.698 4.660 0.511 0.000 0.321 36 W C -0.873 175.523 176.519 -0.206 0.000 1.047 36 W CA -0.516 56.827 57.345 -0.004 0.000 1.216 36 W CB 1.912 31.449 29.460 0.129 0.000 1.357 36 W HN 0.289 nan 8.180 nan 0.000 0.489 37 F N 2.406 122.551 119.950 0.324 0.000 2.579 37 F HA 0.681 5.591 4.527 0.638 0.000 0.324 37 F C 0.251 176.200 175.800 0.249 0.000 1.058 37 F CA -1.318 56.833 58.000 0.251 0.000 0.944 37 F CB 1.946 41.099 39.000 0.255 0.000 1.245 37 F HN 0.223 nan 8.300 nan 0.000 0.477 38 R N 1.199 121.834 120.500 0.224 0.000 2.698 38 R HA 0.552 5.224 4.340 0.554 0.000 0.275 38 R C -1.880 174.449 176.300 0.048 0.000 1.001 38 R CA -1.061 55.001 56.100 -0.064 0.000 0.896 38 R CB 2.211 32.080 30.300 -0.719 0.000 1.218 38 R HN 0.703 nan 8.270 nan 0.000 0.462 39 Q N 2.221 122.064 119.800 0.073 0.000 2.339 39 Q HA 0.528 5.200 4.340 0.554 0.000 0.268 39 Q C -1.235 174.786 176.000 0.035 0.000 1.027 39 Q CA -0.587 55.266 55.803 0.084 0.000 0.759 39 Q CB 2.073 30.906 28.738 0.159 0.000 1.244 39 Q HN 0.812 nan 8.270 nan 0.000 0.464 40 A N 4.883 127.713 122.820 0.018 0.000 2.304 40 A HA 0.585 5.237 4.320 0.554 0.000 0.271 40 A C -2.357 175.246 177.584 0.032 0.000 1.091 40 A CA -1.419 50.633 52.037 0.025 0.000 0.812 40 A CB 0.018 19.032 19.000 0.023 0.000 1.056 40 A HN 0.614 nan 8.150 nan 0.000 0.489 41 P HA 0.168 nan 4.420 nan 0.000 0.258 41 P C 1.041 178.354 177.300 0.022 0.000 1.172 41 P CA 2.161 65.279 63.100 0.029 0.000 0.762 41 P CB 0.376 32.093 31.700 0.029 0.000 0.764 42 G N 2.389 111.200 108.800 0.018 0.000 2.220 42 G HA2 -0.302 3.990 3.960 0.554 0.000 0.269 42 G HA3 -0.302 3.990 3.960 0.554 0.000 0.269 42 G C 0.262 175.167 174.900 0.008 0.000 0.977 42 G CA 0.282 45.389 45.100 0.011 0.000 0.634 42 G HN 0.523 nan 8.290 nan 0.000 0.539 43 K N 0.395 120.802 120.400 0.012 0.000 2.168 43 K HA 0.542 5.194 4.320 0.554 0.000 0.239 43 K C 0.280 176.883 176.600 0.005 0.000 0.999 43 K CA -0.765 55.528 56.287 0.009 0.000 0.900 43 K CB 1.187 33.696 32.500 0.014 0.000 1.111 43 K HN 0.287 nan 8.250 nan 0.000 0.452 44 E N 1.335 121.537 120.200 0.003 0.000 2.373 44 E HA 0.048 4.730 4.350 0.554 0.000 0.263 44 E C -0.315 176.293 176.600 0.012 0.000 1.073 44 E CA -0.268 56.129 56.400 -0.005 0.000 0.894 44 E CB 1.049 30.746 29.700 -0.005 0.000 1.008 44 E HN 0.239 nan 8.360 nan 0.000 0.420 45 R N 2.004 122.502 120.500 -0.003 0.000 2.537 45 R HA -0.008 4.664 4.340 0.554 0.000 0.280 45 R C -0.379 175.997 176.300 0.127 0.000 1.058 45 R CA 0.270 56.397 56.100 0.045 0.000 1.057 45 R CB 0.408 30.677 30.300 -0.051 0.000 0.973 45 R HN 0.556 nan 8.270 nan 0.000 0.438 46 E N 2.410 122.719 120.200 0.182 0.000 2.288 46 E HA 0.429 5.111 4.350 0.554 0.000 0.268 46 E C -0.756 175.952 176.600 0.181 0.000 0.885 46 E CA -1.337 55.176 56.400 0.188 0.000 0.767 46 E CB 1.621 31.369 29.700 0.082 0.000 1.220 46 E HN 0.642 nan 8.360 nan 0.000 0.427 47 G N 0.521 109.349 108.800 0.047 0.000 2.403 47 G HA2 0.359 4.651 3.960 0.554 0.000 0.259 47 G HA3 0.359 4.651 3.960 0.554 0.000 0.259 47 G C 0.627 175.366 174.900 -0.267 0.000 1.244 47 G CA -0.118 44.629 45.100 -0.588 0.000 0.849 47 G HN 0.621 nan 8.290 nan 0.000 0.532 48 V N -0.770 118.995 119.914 -0.248 0.000 3.359 48 V HA 0.746 5.198 4.120 0.554 0.000 0.245 48 V C 0.835 176.985 176.094 0.094 0.000 1.247 48 V CA 0.944 63.250 62.300 0.009 0.000 1.145 48 V CB -0.396 31.535 31.823 0.180 0.000 0.906 48 V HN 1.372 nan 8.190 nan 0.000 0.464 49 A N -0.365 122.478 122.820 0.037 0.000 2.604 49 A HA 0.973 5.625 4.320 0.554 0.000 0.295 49 A C -0.801 176.745 177.584 -0.065 0.000 1.067 49 A CA -0.032 52.016 52.037 0.018 0.000 0.683 49 A CB 1.476 20.628 19.000 0.253 0.000 1.281 49 A HN 1.766 nan 8.150 nan 0.000 0.407 50 A N 0.649 123.365 122.820 -0.174 0.000 2.549 50 A HA 0.841 5.493 4.320 0.554 0.000 0.297 50 A C -1.288 176.155 177.584 -0.236 0.000 1.061 50 A CA -0.274 51.671 52.037 -0.154 0.000 0.690 50 A CB 1.164 20.067 19.000 -0.161 0.000 1.287 50 A HN 1.897 nan 8.150 nan 0.000 0.402 51 I N 0.975 121.408 120.570 -0.228 0.000 2.569 51 I HA 0.633 5.135 4.170 0.554 0.000 0.290 51 I C -1.774 174.203 176.117 -0.233 0.000 1.088 51 I CA -0.886 60.327 61.300 -0.146 0.000 1.047 51 I CB 1.286 39.303 38.000 0.028 0.000 1.237 51 I HN 0.568 nan 8.210 nan 0.000 0.421 52 F N 7.526 127.575 119.950 0.165 0.000 2.424 52 F HA 0.303 5.171 4.527 0.568 0.000 0.356 52 F C 1.320 177.229 175.800 0.183 0.000 1.110 52 F CA -0.709 57.432 58.000 0.234 0.000 1.161 52 F CB 0.629 39.796 39.000 0.278 0.000 1.115 52 F HN 0.354 nan 8.300 nan 0.000 0.507 53 I N 1.463 122.179 120.570 0.243 0.000 2.151 53 I HA -0.300 4.203 4.170 0.554 0.000 0.243 53 I C 2.096 178.330 176.117 0.195 0.000 1.080 53 I CA 1.644 63.041 61.300 0.162 0.000 1.339 53 I CB -0.877 37.167 38.000 0.073 0.000 1.039 53 I HN 0.637 nan 8.210 nan 0.000 0.409 54 D N 1.278 121.832 120.400 0.256 0.000 2.097 54 D HA -0.208 4.764 4.640 0.554 0.000 0.195 54 D C 1.653 178.062 176.300 0.182 0.000 0.989 54 D CA 1.763 55.894 54.000 0.218 0.000 0.827 54 D CB -0.112 40.838 40.800 0.250 0.000 0.966 54 D HN 0.635 nan 8.370 nan 0.000 0.456 55 N N -2.175 116.648 118.700 0.205 0.000 2.184 55 N HA 0.132 5.204 4.740 0.554 0.000 0.206 55 N C 1.182 176.789 175.510 0.162 0.000 1.151 55 N CA 0.346 53.488 53.050 0.153 0.000 0.878 55 N CB 0.941 39.494 38.487 0.110 0.000 1.014 55 N HN 0.202 nan 8.380 nan 0.000 0.512 56 G N 1.340 110.260 108.800 0.200 0.000 2.166 56 G HA2 -0.377 3.915 3.960 0.554 0.000 0.260 56 G HA3 -0.377 3.915 3.960 0.554 0.000 0.260 56 G C -0.103 174.922 174.900 0.207 0.000 0.986 56 G CA 0.436 45.648 45.100 0.186 0.000 0.683 56 G HN 0.638 nan 8.290 nan 0.000 0.527 57 N N 0.900 119.756 118.700 0.260 0.000 2.492 57 N HA 0.495 5.567 4.740 0.554 0.000 0.260 57 N C 0.522 176.233 175.510 0.335 0.000 1.215 57 N CA 1.032 54.237 53.050 0.258 0.000 0.923 57 N CB 0.592 39.190 38.487 0.185 0.000 1.092 57 N HN 0.563 nan 8.380 nan 0.000 0.448 58 T N 0.554 115.233 114.554 0.208 0.000 2.907 58 T HA 0.673 5.355 4.350 0.554 0.000 0.292 58 T C -0.005 174.662 174.700 -0.056 0.000 1.043 58 T CA -0.954 61.170 62.100 0.040 0.000 1.003 58 T CB 0.608 69.448 68.868 -0.046 0.000 1.084 58 T HN 0.492 nan 8.240 nan 0.000 0.483 59 I N -0.833 119.563 120.570 -0.289 0.000 2.769 59 I HA 0.813 5.315 4.170 0.554 0.000 0.298 59 I C -1.900 173.917 176.117 -0.500 0.000 1.128 59 I CA -1.649 59.532 61.300 -0.199 0.000 1.031 59 I CB 2.088 40.116 38.000 0.047 0.000 1.235 59 I HN 0.690 nan 8.210 nan 0.000 0.423 60 Y N 2.545 122.894 120.300 0.082 0.000 2.553 60 Y HA 0.770 5.589 4.550 0.449 0.000 0.347 60 Y C 0.321 176.236 175.900 0.025 0.000 1.019 60 Y CA -0.978 57.154 58.100 0.054 0.000 1.032 60 Y CB 2.064 40.557 38.460 0.054 0.000 1.284 60 Y HN 0.836 nan 8.280 nan 0.000 0.466 61 A N 0.884 123.799 122.820 0.158 0.000 2.371 61 A HA 0.203 4.855 4.320 0.554 0.000 0.257 61 A C 0.714 178.328 177.584 0.049 0.000 1.089 61 A CA -0.339 51.740 52.037 0.070 0.000 0.794 61 A CB 0.157 19.170 19.000 0.023 0.000 1.029 61 A HN 0.902 nan 8.150 nan 0.000 0.488 62 D N 1.200 121.617 120.400 0.029 0.000 2.158 62 D HA -0.178 4.795 4.640 0.554 0.000 0.197 62 D C 2.273 178.550 176.300 -0.038 0.000 0.995 62 D CA 2.088 56.091 54.000 0.006 0.000 0.846 62 D CB -0.270 40.535 40.800 0.007 0.000 0.941 62 D HN 0.702 nan 8.370 nan 0.000 0.456 63 S N 0.073 115.740 115.700 -0.056 0.000 2.440 63 S HA -0.138 4.664 4.470 0.554 0.000 0.238 63 S C 1.935 176.405 174.600 -0.218 0.000 1.010 63 S CA 1.468 59.605 58.200 -0.106 0.000 0.972 63 S CB -0.255 62.889 63.200 -0.093 0.000 0.774 63 S HN 0.283 nan 8.310 nan 0.000 0.501 64 V N -3.059 116.706 119.914 -0.249 0.000 3.411 64 V HA 0.371 4.824 4.120 0.554 0.000 0.287 64 V C 0.414 176.351 176.094 -0.262 0.000 1.543 64 V CA -0.375 61.643 62.300 -0.469 0.000 1.028 64 V CB -0.789 30.503 31.823 -0.885 0.000 0.840 64 V HN 0.358 nan 8.190 nan 0.000 0.435 65 Q N 1.279 121.000 119.800 -0.132 0.000 2.283 65 Q HA 0.382 5.054 4.340 0.554 0.000 0.301 65 Q C 1.409 177.315 176.000 -0.157 0.000 1.063 65 Q CA 1.859 57.572 55.803 -0.149 0.000 0.952 65 Q CB 0.409 29.136 28.738 -0.018 0.000 1.166 65 Q HN 1.049 nan 8.270 nan 0.000 0.381 66 G N 3.705 112.373 108.800 -0.220 0.000 2.284 66 G HA2 -0.307 3.986 3.960 0.554 0.000 0.230 66 G HA3 -0.307 3.986 3.960 0.554 0.000 0.230 66 G C 0.911 175.762 174.900 -0.082 0.000 1.021 66 G CA 0.413 45.436 45.100 -0.129 0.000 0.619 66 G HN 0.668 nan 8.290 nan 0.000 0.510 67 R N -1.078 119.395 120.500 -0.045 0.000 2.167 67 R HA 0.378 5.050 4.340 0.554 0.000 0.201 67 R C 0.160 176.640 176.300 0.301 0.000 1.024 67 R CA 0.391 56.553 56.100 0.103 0.000 1.053 67 R CB 0.247 30.623 30.300 0.126 0.000 0.987 67 R HN 0.268 nan 8.270 nan 0.000 0.493 68 F N 1.345 121.200 119.950 -0.158 0.000 2.443 68 F HA 0.334 4.996 4.527 0.224 0.000 0.335 68 F C 0.493 176.160 175.800 -0.221 0.000 1.104 68 F CA -1.304 56.618 58.000 -0.129 0.000 1.013 68 F CB 1.794 40.778 39.000 -0.027 0.000 1.136 68 F HN -0.137 nan 8.300 nan 0.000 0.470 69 T N 1.487 116.090 114.554 0.081 0.000 2.916 69 T HA 0.689 5.371 4.350 0.554 0.000 0.298 69 T C -0.905 173.964 174.700 0.281 0.000 1.031 69 T CA -0.653 61.540 62.100 0.156 0.000 0.993 69 T CB 1.770 70.665 68.868 0.046 0.000 1.045 69 T HN 0.589 nan 8.240 nan 0.000 0.454 70 I N 2.973 123.823 120.570 0.467 0.000 2.412 70 I HA 0.680 5.182 4.170 0.554 0.000 0.296 70 I C -0.142 176.135 176.117 0.267 0.000 0.987 70 I CA -0.235 61.254 61.300 0.315 0.000 1.180 70 I CB 1.453 39.631 38.000 0.296 0.000 1.340 70 I HN 1.092 nan 8.210 nan 0.000 0.455 71 S N 6.090 121.950 115.700 0.266 0.000 2.732 71 S HA 0.723 5.525 4.470 0.554 0.000 0.293 71 S C -1.090 173.696 174.600 0.310 0.000 1.159 71 S CA -0.763 57.587 58.200 0.249 0.000 0.847 71 S CB 2.015 65.333 63.200 0.197 0.000 1.169 71 S HN 0.761 nan 8.310 nan 0.000 0.501 72 Q N -0.277 119.688 119.800 0.276 0.000 2.511 72 Q HA 0.605 5.277 4.340 0.554 0.000 0.289 72 Q C -2.348 173.810 176.000 0.263 0.000 1.021 72 Q CA -0.780 55.179 55.803 0.259 0.000 0.785 72 Q CB 1.921 30.744 28.738 0.141 0.000 1.472 72 Q HN 0.583 nan 8.270 nan 0.000 0.411 73 D N 0.782 121.326 120.400 0.241 0.000 2.358 73 D HA 0.225 5.198 4.640 0.554 0.000 0.253 73 D C -0.391 175.966 176.300 0.095 0.000 1.288 73 D CA -0.343 53.770 54.000 0.188 0.000 0.950 73 D CB 0.964 41.920 40.800 0.260 0.000 1.197 73 D HN 0.609 nan 8.370 nan 0.000 0.550 74 N N 1.841 120.584 118.700 0.072 0.000 2.381 74 N HA -0.104 4.968 4.740 0.554 0.000 0.182 74 N C 1.618 177.136 175.510 0.013 0.000 1.025 74 N CA 0.791 53.860 53.050 0.031 0.000 0.888 74 N CB 0.190 38.708 38.487 0.051 0.000 0.965 74 N HN 0.523 nan 8.380 nan 0.000 0.438 75 A N 1.428 124.272 122.820 0.040 0.000 1.902 75 A HA -0.103 4.549 4.320 0.554 0.000 0.217 75 A C 1.965 179.555 177.584 0.010 0.000 1.181 75 A CA 1.294 53.352 52.037 0.034 0.000 0.623 75 A CB -0.184 18.844 19.000 0.048 0.000 0.818 75 A HN 0.202 nan 8.150 nan 0.000 0.443 76 K N -0.557 119.855 120.400 0.020 0.000 2.404 76 K HA 0.063 4.715 4.320 0.554 0.000 0.194 76 K C -0.406 176.169 176.600 -0.043 0.000 1.023 76 K CA 0.148 56.437 56.287 0.004 0.000 1.094 76 K CB 0.141 32.670 32.500 0.048 0.000 0.841 76 K HN 0.453 nan 8.250 nan 0.000 0.523 77 N N 1.989 120.649 118.700 -0.068 0.000 2.740 77 N HA -0.131 4.941 4.740 0.554 0.000 0.248 77 N C -0.738 174.699 175.510 -0.122 0.000 1.062 77 N CA 1.694 54.675 53.050 -0.116 0.000 0.704 77 N CB -1.663 36.732 38.487 -0.154 0.000 0.968 77 N HN 0.450 nan 8.380 nan 0.000 0.547 78 T N -3.432 111.052 114.554 -0.117 0.000 2.907 78 T HA 0.766 5.448 4.350 0.554 0.000 0.292 78 T C 0.118 174.629 174.700 -0.315 0.000 1.043 78 T CA -0.719 61.235 62.100 -0.243 0.000 1.003 78 T CB 2.901 71.586 68.868 -0.305 0.000 1.084 78 T HN 0.189 nan 8.240 nan 0.000 0.483 79 V N -0.214 119.458 119.914 -0.403 0.000 2.823 79 V HA 0.850 5.302 4.120 0.554 0.000 0.312 79 V C -1.770 174.164 176.094 -0.267 0.000 1.072 79 V CA -1.345 60.832 62.300 -0.204 0.000 0.937 79 V CB 1.094 32.916 31.823 -0.000 0.000 1.013 79 V HN 0.966 nan 8.190 nan 0.000 0.430 80 Y N 2.954 123.408 120.300 0.257 0.000 2.499 80 Y HA 0.808 5.683 4.550 0.543 0.000 0.347 80 Y C -0.510 175.413 175.900 0.037 0.000 0.987 80 Y CA -1.199 56.999 58.100 0.164 0.000 1.044 80 Y CB 2.195 40.681 38.460 0.044 0.000 1.245 80 Y HN 0.704 nan 8.280 nan 0.000 0.461 81 L N 3.001 124.115 121.223 -0.182 0.000 2.353 81 L HA 0.497 5.169 4.340 0.554 0.000 0.270 81 L C -0.823 175.799 176.870 -0.413 0.000 1.003 81 L CA -0.688 53.865 54.840 -0.479 0.000 0.862 81 L CB 1.051 42.331 42.059 -1.298 0.000 1.221 81 L HN 0.671 nan 8.230 nan 0.000 0.430 82 Q N 4.700 124.356 119.800 -0.241 0.000 2.279 82 Q HA 0.549 5.222 4.340 0.554 0.000 0.256 82 Q C -1.285 174.466 176.000 -0.416 0.000 0.937 82 Q CA 0.457 56.102 55.803 -0.263 0.000 0.933 82 Q CB 1.083 29.738 28.738 -0.138 0.000 1.189 82 Q HN 0.685 nan 8.270 nan 0.000 0.417 83 M N 4.179 123.460 119.600 -0.531 0.000 2.125 83 M HA 0.466 5.278 4.480 0.554 0.000 0.321 83 M C -0.874 175.235 176.300 -0.318 0.000 0.983 83 M CA -0.650 54.210 55.300 -0.733 0.000 0.934 83 M CB 1.533 33.463 32.600 -1.116 0.000 1.542 83 M HN 0.519 nan 8.290 nan 0.000 0.424 84 N N 0.721 119.348 118.700 -0.123 0.000 2.384 84 N HA 0.389 5.461 4.740 0.554 0.000 0.301 84 N C -0.399 175.136 175.510 0.042 0.000 1.133 84 N CA -0.254 52.773 53.050 -0.039 0.000 0.853 84 N CB 1.929 40.403 38.487 -0.022 0.000 1.241 84 N HN 0.683 nan 8.380 nan 0.000 0.502 85 S N 0.061 115.772 115.700 0.018 0.000 3.550 85 S HA -0.183 4.620 4.470 0.554 0.000 0.372 85 S C 0.321 174.966 174.600 0.076 0.000 0.966 85 S CA 0.161 58.383 58.200 0.037 0.000 1.229 85 S CB -1.549 61.672 63.200 0.035 0.000 0.917 85 S HN 0.397 nan 8.310 nan 0.000 0.496 86 L N 1.138 122.399 121.223 0.064 0.000 2.483 86 L HA 0.218 4.891 4.340 0.554 0.000 0.276 86 L C 0.877 177.794 176.870 0.078 0.000 1.213 86 L CA 0.593 55.495 54.840 0.103 0.000 0.843 86 L CB 0.317 42.399 42.059 0.038 0.000 1.107 86 L HN 0.418 nan 8.230 nan 0.000 0.487 87 K N 2.144 122.602 120.400 0.097 0.000 2.443 87 K HA 0.464 5.117 4.320 0.554 0.000 0.251 87 K C -2.423 174.219 176.600 0.070 0.000 0.972 87 K CA -1.845 54.480 56.287 0.063 0.000 0.833 87 K CB 1.885 34.413 32.500 0.047 0.000 1.317 87 K HN 0.095 nan 8.250 nan 0.000 0.441 88 P HA -0.227 nan 4.420 nan 0.000 0.217 88 P C 0.287 177.625 177.300 0.063 0.000 1.148 88 P CA 1.571 64.702 63.100 0.052 0.000 0.834 88 P CB 0.188 31.910 31.700 0.035 0.000 0.783 89 E N -0.272 119.963 120.200 0.058 0.000 2.409 89 E HA -0.106 4.576 4.350 0.554 0.000 0.198 89 E C 1.419 178.072 176.600 0.089 0.000 1.024 89 E CA 0.742 57.175 56.400 0.056 0.000 0.861 89 E CB -0.682 29.038 29.700 0.033 0.000 0.788 89 E HN 0.356 nan 8.360 nan 0.000 0.521 90 D N 0.121 120.603 120.400 0.138 0.000 2.340 90 D HA -0.013 4.959 4.640 0.554 0.000 0.220 90 D C -0.035 176.444 176.300 0.298 0.000 1.039 90 D CA 0.380 54.534 54.000 0.255 0.000 0.866 90 D CB 0.043 41.061 40.800 0.363 0.000 0.913 90 D HN 0.033 nan 8.370 nan 0.000 0.523 91 T N 1.506 116.172 114.554 0.186 0.000 2.867 91 T HA 0.397 5.079 4.350 0.554 0.000 0.297 91 T C 0.265 175.065 174.700 0.167 0.000 0.989 91 T CA 0.158 62.361 62.100 0.171 0.000 1.159 91 T CB 0.814 69.742 68.868 0.100 0.000 0.928 91 T HN 0.196 nan 8.240 nan 0.000 0.538 92 A N 3.729 126.675 122.820 0.210 0.000 2.452 92 A HA 0.589 5.241 4.320 0.554 0.000 0.294 92 A C -1.267 176.393 177.584 0.127 0.000 1.010 92 A CA -0.991 51.100 52.037 0.089 0.000 0.613 92 A CB 0.736 19.682 19.000 -0.089 0.000 1.363 92 A HN 0.680 nan 8.150 nan 0.000 0.463 93 M N 1.262 120.878 119.600 0.027 0.000 2.084 93 M HA 0.639 5.451 4.480 0.554 0.000 0.351 93 M C -1.842 174.404 176.300 -0.090 0.000 1.240 93 M CA -0.125 55.161 55.300 -0.022 0.000 1.083 93 M CB -0.351 32.186 32.600 -0.105 0.000 1.593 93 M HN 0.446 nan 8.290 nan 0.000 0.463 94 Y N 5.404 125.692 120.300 -0.021 0.000 2.341 94 Y HA 0.418 5.216 4.550 0.414 0.000 0.340 94 Y C -1.144 174.875 175.900 0.199 0.000 0.997 94 Y CA 0.022 58.242 58.100 0.200 0.000 1.149 94 Y CB 0.447 39.043 38.460 0.227 0.000 1.171 94 Y HN 0.543 nan 8.280 nan 0.000 0.494 95 Y N 1.695 122.272 120.300 0.462 0.000 2.377 95 Y HA 0.446 5.318 4.550 0.537 0.000 0.339 95 Y C 0.176 176.136 175.900 0.100 0.000 1.011 95 Y CA -1.120 57.163 58.100 0.306 0.000 1.093 95 Y CB 1.271 39.912 38.460 0.301 0.000 1.201 95 Y HN 0.611 nan 8.280 nan 0.000 0.455 96 c N 2.914 121.426 118.600 -0.147 0.000 2.405 96 c HA 0.946 5.848 4.570 0.554 0.000 0.365 96 c C 0.003 173.835 174.090 -0.431 0.000 1.233 96 c CA -0.154 55.743 56.329 -0.720 0.000 2.230 96 c CB -0.872 41.093 42.510 -0.909 0.000 2.443 96 c HN 0.933 nan 8.230 nan 0.000 0.556 97 A N 3.374 125.814 122.820 -0.634 0.000 2.556 97 A HA 0.986 5.638 4.320 0.554 0.000 0.294 97 A C -0.925 176.355 177.584 -0.507 0.000 1.091 97 A CA 0.028 51.539 52.037 -0.876 0.000 0.704 97 A CB 1.410 19.342 19.000 -1.781 0.000 1.300 97 A HN 2.123 nan 8.150 nan 0.000 0.406 98 A N -0.138 122.500 122.820 -0.303 0.000 2.572 98 A HA 0.887 5.540 4.320 0.554 0.000 0.295 98 A C -0.584 176.835 177.584 -0.274 0.000 1.072 98 A CA 0.012 51.950 52.037 -0.164 0.000 0.691 98 A CB 1.516 20.361 19.000 -0.258 0.000 1.291 98 A HN 1.949 nan 8.150 nan 0.000 0.404 99 S N -0.353 114.968 115.700 -0.632 0.000 2.538 99 S HA 0.549 5.351 4.470 0.554 0.000 0.288 99 S C 0.615 174.783 174.600 -0.719 0.000 1.108 99 S CA 0.239 57.958 58.200 -0.802 0.000 0.971 99 S CB 1.361 63.712 63.200 -1.414 0.000 1.041 99 S HN 1.660 nan 8.310 nan 0.000 0.483 100 S N 2.524 117.948 115.700 -0.460 0.000 2.556 100 S HA 0.335 5.137 4.470 0.554 0.000 0.216 100 S C 0.512 174.895 174.600 -0.362 0.000 0.970 100 S CA -0.560 57.425 58.200 -0.358 0.000 0.912 100 S CB 0.082 63.157 63.200 -0.209 0.000 0.790 100 S HN 0.531 nan 8.310 nan 0.000 0.504 101 R N -0.540 119.714 120.500 -0.410 0.000 2.808 101 R HA 0.425 5.097 4.340 0.554 0.000 0.272 101 R C -1.918 174.241 176.300 -0.236 0.000 0.995 101 R CA -0.928 55.011 56.100 -0.267 0.000 0.917 101 R CB 0.327 30.575 30.300 -0.087 0.000 1.217 101 R HN 0.598 nan 8.270 nan 0.000 0.471 102 W N 2.348 123.717 121.300 0.115 0.000 2.247 102 W HA 0.370 5.361 4.660 0.551 0.000 0.394 102 W C 0.295 176.896 176.519 0.137 0.000 0.939 102 W CA -0.528 56.936 57.345 0.197 0.000 1.548 102 W CB 0.397 29.930 29.460 0.121 0.000 1.610 102 W HN 0.184 nan 8.180 nan 0.000 0.336 103 M N 1.559 121.367 119.600 0.347 0.000 2.226 103 M HA -0.025 4.787 4.480 0.554 0.000 0.324 103 M C 0.673 177.066 176.300 0.155 0.000 1.112 103 M CA 0.212 55.662 55.300 0.250 0.000 1.176 103 M CB 0.466 33.269 32.600 0.339 0.000 1.430 103 M HN 0.246 nan 8.290 nan 0.000 0.462 104 D N 1.356 121.725 120.400 -0.051 0.000 2.889 104 D HA 0.220 5.192 4.640 0.554 0.000 0.243 104 D C -1.400 174.672 176.300 -0.380 0.000 1.270 104 D CA 0.257 54.142 54.000 -0.192 0.000 0.838 104 D CB -0.481 40.175 40.800 -0.240 0.000 1.040 104 D HN 0.328 nan 8.370 nan 0.000 0.480 105 Y N -0.971 119.375 120.300 0.077 0.000 2.576 105 Y HA 0.332 5.213 4.550 0.553 0.000 0.346 105 Y C 0.550 176.491 175.900 0.069 0.000 1.018 105 Y CA -1.438 56.710 58.100 0.079 0.000 1.050 105 Y CB 1.428 39.949 38.460 0.102 0.000 1.280 105 Y HN -0.210 nan 8.280 nan 0.000 0.474 106 S N 0.826 116.679 115.700 0.255 0.000 2.560 106 S HA 0.239 5.042 4.470 0.554 0.000 0.284 106 S C 1.052 175.761 174.600 0.180 0.000 1.327 106 S CA 0.088 58.392 58.200 0.173 0.000 1.055 106 S CB 0.620 63.917 63.200 0.161 0.000 0.868 106 S HN 0.855 nan 8.310 nan 0.000 0.506 107 A N 4.674 127.546 122.820 0.086 0.000 2.248 107 A HA 0.184 4.836 4.320 0.554 0.000 0.210 107 A C 1.467 179.219 177.584 0.279 0.000 1.174 107 A CA 0.602 52.660 52.037 0.035 0.000 0.750 107 A CB -0.488 18.357 19.000 -0.259 0.000 0.780 107 A HN 0.857 nan 8.150 nan 0.000 0.478 108 L N 0.091 121.443 121.223 0.214 0.000 2.667 108 L HA 0.114 4.786 4.340 0.554 0.000 0.232 108 L C 0.788 177.823 176.870 0.276 0.000 1.138 108 L CA 0.365 55.282 54.840 0.128 0.000 0.921 108 L CB 0.169 42.264 42.059 0.059 0.000 1.180 108 L HN 0.469 nan 8.230 nan 0.000 0.487 109 T N -4.710 110.115 114.554 0.453 0.000 2.885 109 T HA 0.565 5.247 4.350 0.554 0.000 0.285 109 T C 1.052 176.119 174.700 0.611 0.000 1.019 109 T CA -0.134 62.252 62.100 0.478 0.000 1.010 109 T CB 2.577 71.610 68.868 0.276 0.000 1.022 109 T HN 0.009 nan 8.240 nan 0.000 0.466 110 A N 1.986 125.053 122.820 0.411 0.000 1.940 110 A HA -0.047 4.605 4.320 0.554 0.000 0.219 110 A C 2.151 179.885 177.584 0.249 0.000 1.176 110 A CA 1.329 53.486 52.037 0.200 0.000 0.631 110 A CB -0.798 18.172 19.000 -0.050 0.000 0.814 110 A HN 0.924 nan 8.150 nan 0.000 0.446 111 K N -0.277 120.137 120.400 0.023 0.000 2.442 111 K HA -0.032 4.621 4.320 0.554 0.000 0.199 111 K C 1.743 178.288 176.600 -0.092 0.000 1.044 111 K CA 0.778 56.926 56.287 -0.232 0.000 0.941 111 K CB -0.240 31.744 32.500 -0.861 0.000 0.759 111 K HN 0.478 nan 8.250 nan 0.000 0.472 112 A N 0.211 123.126 122.820 0.157 0.000 2.208 112 A HA 0.029 4.681 4.320 0.554 0.000 0.209 112 A C -0.063 177.459 177.584 -0.103 0.000 1.161 112 A CA 0.398 52.533 52.037 0.163 0.000 0.782 112 A CB 0.018 19.112 19.000 0.156 0.000 0.816 112 A HN 0.107 nan 8.150 nan 0.000 0.477 113 Y N -0.248 120.076 120.300 0.040 0.000 2.468 113 Y HA 0.396 5.289 4.550 0.571 0.000 0.342 113 Y C 0.887 176.701 175.900 -0.143 0.000 1.021 113 Y CA -1.132 56.841 58.100 -0.212 0.000 1.079 113 Y CB 1.180 39.242 38.460 -0.665 0.000 1.226 113 Y HN 0.309 nan 8.280 nan 0.000 0.460 114 N N -1.182 117.458 118.700 -0.100 0.000 2.159 114 N HA 0.157 5.229 4.740 0.554 0.000 0.217 114 N C -0.813 174.678 175.510 -0.032 0.000 1.223 114 N CA -0.066 52.980 53.050 -0.007 0.000 0.896 114 N CB 0.789 39.255 38.487 -0.034 0.000 1.064 114 N HN 0.280 nan 8.380 nan 0.000 0.518 115 S N 0.386 115.944 115.700 -0.237 0.000 2.538 115 S HA 0.593 5.395 4.470 0.554 0.000 0.288 115 S C -1.710 172.613 174.600 -0.463 0.000 1.108 115 S CA -0.611 57.477 58.200 -0.187 0.000 0.971 115 S CB 1.199 64.298 63.200 -0.169 0.000 1.041 115 S HN 0.286 nan 8.310 nan 0.000 0.483 116 W N 0.777 122.021 121.300 -0.093 0.000 3.022 116 W HA 0.651 5.635 4.660 0.541 0.000 0.335 116 W C 0.474 176.957 176.519 -0.061 0.000 1.133 116 W CA -0.651 56.627 57.345 -0.112 0.000 1.219 116 W CB 1.278 30.648 29.460 -0.151 0.000 1.409 116 W HN 0.841 nan 8.180 nan 0.000 0.507 117 G N 0.668 109.583 108.800 0.191 0.000 2.543 117 G HA2 0.213 4.505 3.960 0.554 0.000 0.290 117 G HA3 0.213 4.505 3.960 0.554 0.000 0.290 117 G C 0.284 175.336 174.900 0.254 0.000 1.310 117 G CA -0.312 44.871 45.100 0.138 0.000 1.025 117 G HN 0.452 nan 8.290 nan 0.000 0.502 118 Q N -0.549 119.351 119.800 0.166 0.000 2.424 118 Q HA 0.213 4.885 4.340 0.554 0.000 0.204 118 Q C 1.168 177.218 176.000 0.084 0.000 0.933 118 Q CA 0.807 56.711 55.803 0.169 0.000 0.929 118 Q CB 0.537 29.324 28.738 0.082 0.000 1.037 118 Q HN 1.116 nan 8.270 nan 0.000 0.511 119 G N 0.877 109.655 108.800 -0.037 0.000 2.692 119 G HA2 -0.172 4.120 3.960 0.554 0.000 0.686 119 G HA3 -0.172 4.120 3.960 0.554 0.000 0.686 119 G C -0.791 174.023 174.900 -0.143 0.000 1.243 119 G CA -0.116 44.750 45.100 -0.390 0.000 0.782 119 G HN 0.084 nan 8.290 nan 0.000 0.625 120 T N 0.237 114.762 114.554 -0.048 0.000 2.881 120 T HA 0.584 5.266 4.350 0.554 0.000 0.290 120 T C -0.029 174.699 174.700 0.048 0.000 1.000 120 T CA -0.232 61.883 62.100 0.025 0.000 0.978 120 T CB 1.644 70.562 68.868 0.085 0.000 0.997 120 T HN 0.958 nan 8.240 nan 0.000 0.443 121 Q N 3.039 122.855 119.800 0.027 0.000 2.304 121 Q HA 0.552 5.224 4.340 0.554 0.000 0.260 121 Q C -1.293 174.742 176.000 0.058 0.000 0.965 121 Q CA -0.133 55.703 55.803 0.056 0.000 0.898 121 Q CB 0.840 29.596 28.738 0.029 0.000 1.196 121 Q HN 0.513 nan 8.270 nan 0.000 0.402 122 V N 4.148 124.133 119.914 0.118 0.000 2.483 122 V HA 0.527 4.979 4.120 0.554 0.000 0.297 122 V C -0.716 175.433 176.094 0.091 0.000 1.027 122 V CA -0.679 61.652 62.300 0.051 0.000 0.855 122 V CB 2.151 33.948 31.823 -0.044 0.000 0.995 122 V HN 0.881 nan 8.190 nan 0.000 0.424 123 T N 4.231 118.810 114.554 0.041 0.000 2.840 123 T HA 0.522 5.204 4.350 0.554 0.000 0.287 123 T C -0.515 174.203 174.700 0.029 0.000 0.991 123 T CA -0.405 61.723 62.100 0.046 0.000 0.964 123 T CB 1.617 70.504 68.868 0.032 0.000 0.954 123 T HN 0.312 nan 8.240 nan 0.000 0.438 124 V N 4.020 123.960 119.914 0.044 0.000 2.328 124 V HA 0.407 4.859 4.120 0.554 0.000 0.278 124 V C 0.559 176.670 176.094 0.028 0.000 1.021 124 V CA -0.957 61.363 62.300 0.032 0.000 0.838 124 V CB 1.177 33.030 31.823 0.050 0.000 0.999 124 V HN 1.047 nan 8.190 nan 0.000 0.447 125 S N 2.863 118.573 115.700 0.017 0.000 2.528 125 S HA 0.111 4.913 4.470 0.554 0.000 0.277 125 S C 1.257 175.866 174.600 0.014 0.000 1.297 125 S CA 0.120 58.328 58.200 0.015 0.000 1.052 125 S CB 1.427 64.632 63.200 0.008 0.000 0.917 125 S HN 0.756 nan 8.310 nan 0.000 0.492 126 S N 2.556 118.265 115.700 0.015 0.000 2.584 126 S HA 0.169 4.971 4.470 0.554 0.000 0.240 126 S C 0.852 175.457 174.600 0.010 0.000 0.975 126 S CA 1.078 59.286 58.200 0.014 0.000 0.949 126 S CB -1.024 62.185 63.200 0.014 0.000 0.761 126 S HN 1.278 nan 8.310 nan 0.000 0.536 127 R N 0.000 120.504 120.500 0.007 0.000 2.786 127 R HA 0.000 4.672 4.340 0.554 0.000 0.208 127 R CA 0.000 nan 56.100 nan 0.000 0.921 127 R CB 0.000 nan 30.300 nan 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535