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 3eak_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGGSEY SYSTFSLGWF RQAPGQGLEA DATA SEQUENCE VAAIASMGGL TYYADSVKGR FTISRDNSKN TLYLQMNSLR AEDTAVYYcA DATA SEQUENCE AVRGYFMRLP SSHNFRYWGQ GTLVTVS 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 0.000 175.989 176.000 -0.019 0.000 1.003 1 Q CA 0.000 55.873 55.803 0.116 0.000 1.022 1 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 2 V N 2.919 122.668 119.914 -0.275 0.000 2.585 2 V HA 0.360 4.480 4.120 0.000 0.000 0.296 2 V C 0.079 176.029 176.094 -0.239 0.000 1.035 2 V CA 0.215 62.256 62.300 -0.431 0.000 1.084 2 V CB 1.002 32.236 31.823 -0.983 0.000 0.953 2 V HN 0.293 nan 8.190 nan 0.000 0.483 3 Q N 5.939 125.655 119.800 -0.140 0.000 2.274 3 Q HA 0.691 5.032 4.340 0.000 0.000 0.260 3 Q C -1.061 174.888 176.000 -0.086 0.000 0.974 3 Q CA -0.612 55.158 55.803 -0.055 0.000 0.876 3 Q CB 1.786 30.511 28.738 -0.023 0.000 1.297 3 Q HN 0.691 nan 8.270 nan 0.000 0.446 4 L N 2.580 123.776 121.223 -0.044 0.000 2.365 4 L HA 0.806 5.146 4.340 0.000 0.000 0.273 4 L C -0.938 175.921 176.870 -0.019 0.000 1.000 4 L CA -1.081 53.721 54.840 -0.065 0.000 0.819 4 L CB 2.587 44.591 42.059 -0.092 0.000 1.284 4 L HN 0.498 nan 8.230 nan 0.000 0.418 5 V N 1.858 121.754 119.914 -0.029 0.000 2.482 5 V HA 0.289 4.409 4.120 0.000 0.000 0.295 5 V C -0.396 175.712 176.094 0.022 0.000 1.026 5 V CA -0.762 61.542 62.300 0.006 0.000 0.856 5 V CB 1.751 33.576 31.823 0.003 0.000 1.001 5 V HN 0.678 nan 8.190 nan 0.000 0.424 6 E N 2.073 122.309 120.200 0.060 0.000 2.373 6 E HA 0.679 5.029 4.350 0.000 0.000 0.263 6 E C -0.017 176.643 176.600 0.101 0.000 1.073 6 E CA 0.093 56.570 56.400 0.129 0.000 0.894 6 E CB 1.404 31.216 29.700 0.188 0.000 1.008 6 E HN 0.686 nan 8.360 nan 0.000 0.420 7 S N 0.013 115.786 115.700 0.122 0.000 2.570 7 S HA 0.601 5.071 4.470 0.000 0.000 0.270 7 S C 0.200 174.834 174.600 0.056 0.000 1.149 7 S CA 0.063 58.306 58.200 0.072 0.000 0.837 7 S CB 1.247 64.483 63.200 0.061 0.000 1.124 7 S HN 0.892 nan 8.310 nan 0.000 0.465 8 G N 1.083 109.895 108.800 0.020 0.000 2.195 8 G HA2 -0.083 3.877 3.960 0.000 0.000 0.224 8 G HA3 -0.083 3.877 3.960 0.000 0.000 0.224 8 G C 0.731 175.601 174.900 -0.049 0.000 0.990 8 G CA 0.187 45.277 45.100 -0.017 0.000 0.639 8 G HN 1.397 nan 8.290 nan 0.000 0.514 9 G N -0.059 108.723 108.800 -0.030 0.000 2.594 9 G HA2 0.700 4.661 3.960 0.000 0.000 0.243 9 G HA3 0.700 4.661 3.960 0.000 0.000 0.243 9 G C 0.599 175.484 174.900 -0.026 0.000 1.229 9 G CA 1.031 46.110 45.100 -0.035 0.000 0.843 9 G HN 1.698 nan 8.290 nan 0.000 0.578 10 G N -0.741 108.044 108.800 -0.025 0.000 2.323 10 G HA2 0.469 4.430 3.960 0.000 0.000 0.291 10 G HA3 0.469 4.430 3.960 0.000 0.000 0.291 10 G C -1.781 173.111 174.900 -0.013 0.000 1.278 10 G CA -0.706 44.384 45.100 -0.016 0.000 0.860 10 G HN 1.092 nan 8.290 nan 0.000 0.504 11 L N 0.990 122.207 121.223 -0.010 0.000 2.292 11 L HA 0.786 5.126 4.340 0.000 0.000 0.284 11 L C 0.229 177.090 176.870 -0.015 0.000 1.065 11 L CA -0.731 54.106 54.840 -0.005 0.000 0.806 11 L CB 1.220 43.278 42.059 -0.000 0.000 1.175 11 L HN 1.127 nan 8.230 nan 0.000 0.431 12 V N 1.970 121.876 119.914 -0.013 0.000 2.925 12 V HA 0.585 4.705 4.120 0.000 0.000 0.311 12 V C -0.480 175.610 176.094 -0.006 0.000 1.104 12 V CA -0.973 61.316 62.300 -0.019 0.000 0.954 12 V CB 1.531 33.332 31.823 -0.038 0.000 1.022 12 V HN 0.795 nan 8.190 nan 0.000 0.427 13 Q N 3.592 123.388 119.800 -0.007 0.000 2.327 13 Q HA 0.379 4.719 4.340 0.000 0.000 0.254 13 Q C -2.352 173.650 176.000 0.004 0.000 0.952 13 Q CA -1.674 54.128 55.803 -0.000 0.000 0.884 13 Q CB 1.217 29.954 28.738 -0.003 0.000 1.224 13 Q HN 0.632 nan 8.270 nan 0.000 0.422 14 P HA -0.121 nan 4.420 nan 0.000 0.264 14 P C 0.438 177.746 177.300 0.013 0.000 1.183 14 P CA 0.997 64.108 63.100 0.017 0.000 0.763 14 P CB 0.635 32.346 31.700 0.018 0.000 0.807 15 G N 1.573 110.384 108.800 0.018 0.000 2.217 15 G HA2 -0.174 3.786 3.960 0.000 0.000 0.246 15 G HA3 -0.174 3.786 3.960 0.000 0.000 0.246 15 G C 0.549 175.452 174.900 0.006 0.000 0.990 15 G CA 0.011 45.118 45.100 0.013 0.000 0.627 15 G HN 0.897 nan 8.290 nan 0.000 0.522 16 G N -0.292 108.508 108.800 -0.000 0.000 2.588 16 G HA2 0.602 4.562 3.960 0.000 0.000 0.278 16 G HA3 0.602 4.562 3.960 0.000 0.000 0.278 16 G C 0.097 174.982 174.900 -0.026 0.000 1.307 16 G CA 0.816 45.907 45.100 -0.015 0.000 1.016 16 G HN 0.982 nan 8.290 nan 0.000 0.503 17 S N -1.669 114.000 115.700 -0.051 0.000 2.671 17 S HA 0.760 5.230 4.470 0.000 0.000 0.299 17 S C -1.257 173.269 174.600 -0.124 0.000 1.116 17 S CA -0.415 57.734 58.200 -0.085 0.000 0.912 17 S CB 1.879 65.033 63.200 -0.076 0.000 1.130 17 S HN 0.710 nan 8.310 nan 0.000 0.501 18 L N 1.201 122.311 121.223 -0.189 0.000 2.643 18 L HA 0.513 4.853 4.340 0.000 0.000 0.256 18 L C -1.837 174.865 176.870 -0.281 0.000 0.931 18 L CA -0.197 54.515 54.840 -0.214 0.000 0.895 18 L CB 1.729 43.649 42.059 -0.232 0.000 1.430 18 L HN 0.700 nan 8.230 nan 0.000 0.419 19 R N 4.366 124.731 120.500 -0.224 0.000 2.494 19 R HA 0.804 5.144 4.340 0.000 0.000 0.305 19 R C -1.352 174.827 176.300 -0.202 0.000 0.959 19 R CA -0.738 55.228 56.100 -0.223 0.000 0.864 19 R CB 1.688 31.902 30.300 -0.143 0.000 1.159 19 R HN 0.532 nan 8.270 nan 0.000 0.446 20 L N 1.627 122.678 121.223 -0.286 0.000 2.334 20 L HA 0.559 4.899 4.340 0.000 0.000 0.273 20 L C 0.158 177.053 176.870 0.042 0.000 1.013 20 L CA -0.705 53.995 54.840 -0.233 0.000 0.816 20 L CB 2.020 43.722 42.059 -0.596 0.000 1.278 20 L HN 0.728 nan 8.230 nan 0.000 0.431 21 S N 0.329 116.154 115.700 0.208 0.000 2.634 21 S HA 0.660 5.130 4.470 0.000 0.000 0.296 21 S C -0.951 173.815 174.600 0.277 0.000 1.104 21 S CA -0.800 57.560 58.200 0.267 0.000 0.920 21 S CB 2.081 65.416 63.200 0.224 0.000 1.111 21 S HN 0.727 nan 8.310 nan 0.000 0.493 22 c N 2.157 120.807 118.600 0.084 0.000 2.571 22 c HA 0.793 5.363 4.570 0.000 0.000 0.343 22 c C 0.042 174.059 174.090 -0.123 0.000 1.082 22 c CA -0.041 56.275 56.329 -0.022 0.000 1.339 22 c CB -0.411 41.977 42.510 -0.202 0.000 1.893 22 c HN 1.229 nan 8.230 nan 0.000 0.445 23 A N 4.536 127.298 122.820 -0.096 0.000 2.301 23 A HA 0.824 5.144 4.320 0.000 0.000 0.298 23 A C 0.251 177.758 177.584 -0.128 0.000 1.185 23 A CA 0.186 52.147 52.037 -0.127 0.000 0.830 23 A CB 0.694 19.642 19.000 -0.087 0.000 1.112 23 A HN 1.848 nan 8.150 nan 0.000 0.508 24 A N 2.264 124.983 122.820 -0.168 0.000 2.324 24 A HA 0.812 5.132 4.320 0.000 0.000 0.330 24 A C 0.262 177.759 177.584 -0.146 0.000 1.165 24 A CA 0.102 52.047 52.037 -0.154 0.000 0.813 24 A CB 0.742 19.676 19.000 -0.110 0.000 1.197 24 A HN 1.940 nan 8.150 nan 0.000 0.484 25 S N 0.502 116.129 115.700 -0.122 0.000 2.588 25 S HA 0.926 5.396 4.470 0.000 0.000 0.275 25 S C 0.016 174.566 174.600 -0.082 0.000 1.130 25 S CA -0.108 58.039 58.200 -0.088 0.000 0.855 25 S CB 1.154 64.316 63.200 -0.063 0.000 1.116 25 S HN 2.753 nan 8.310 nan 0.000 0.472 26 G N -0.109 108.661 108.800 -0.049 0.000 2.756 26 G HA2 0.392 4.352 3.960 0.000 0.000 0.678 26 G HA3 0.392 4.352 3.960 0.000 0.000 0.678 26 G C 0.692 175.582 174.900 -0.017 0.000 1.349 26 G CA 0.169 45.250 45.100 -0.033 0.000 0.847 26 G HN 2.554 nan 8.290 nan 0.000 0.548 27 G N -1.209 107.597 108.800 0.010 0.000 2.366 27 G HA2 0.069 4.029 3.960 0.000 0.000 0.299 27 G HA3 0.069 4.029 3.960 0.000 0.000 0.299 27 G C 1.665 176.608 174.900 0.072 0.000 1.020 27 G CA 1.660 46.791 45.100 0.052 0.000 1.026 27 G HN 2.506 nan 8.290 nan 0.000 0.512 28 S N -0.161 115.565 115.700 0.044 0.000 2.419 28 S HA -0.180 4.290 4.470 0.000 0.000 0.235 28 S C 1.985 176.611 174.600 0.043 0.000 1.019 28 S CA 1.584 59.809 58.200 0.041 0.000 0.982 28 S CB -0.120 63.093 63.200 0.022 0.000 0.789 28 S HN 0.904 nan 8.310 nan 0.000 0.490 29 E N 0.640 120.863 120.200 0.038 0.000 2.472 29 E HA -0.091 4.259 4.350 0.000 0.000 0.200 29 E C -0.555 176.056 176.600 0.017 0.000 1.046 29 E CA 0.232 56.647 56.400 0.025 0.000 0.871 29 E CB -0.569 29.143 29.700 0.021 0.000 0.806 29 E HN 0.667 nan 8.360 nan 0.000 0.533 30 Y N 0.933 121.253 120.300 0.034 0.000 2.331 30 Y HA 0.311 4.861 4.550 0.000 0.000 0.338 30 Y C 0.619 176.525 175.900 0.011 0.000 0.976 30 Y CA -1.617 56.481 58.100 -0.004 0.000 1.137 30 Y CB 1.344 39.843 38.460 0.065 0.000 1.172 30 Y HN 0.019 nan 8.280 nan 0.000 0.478 31 S N 2.576 118.235 115.700 -0.069 0.000 2.488 31 S HA 0.021 4.491 4.470 0.000 0.000 0.278 31 S C 0.827 175.436 174.600 0.015 0.000 1.259 31 S CA -0.487 57.705 58.200 -0.013 0.000 1.061 31 S CB -0.016 63.153 63.200 -0.052 0.000 0.910 31 S HN 0.795 nan 8.310 nan 0.000 0.491 32 Y N 4.563 124.900 120.300 0.062 0.000 2.151 32 Y HA -0.275 4.276 4.550 0.000 0.000 0.284 32 Y C 2.532 178.521 175.900 0.148 0.000 1.166 32 Y CA 2.129 60.353 58.100 0.207 0.000 1.163 32 Y CB -0.742 37.798 38.460 0.134 0.000 0.974 32 Y HN 0.757 nan 8.280 nan 0.000 0.511 33 S N -1.521 114.200 115.700 0.034 0.000 2.465 33 S HA -0.196 4.274 4.470 0.000 0.000 0.241 33 S C 1.820 176.329 174.600 -0.152 0.000 1.000 33 S CA 1.397 59.556 58.200 -0.068 0.000 0.964 33 S CB -1.427 61.775 63.200 0.003 0.000 0.763 33 S HN 0.666 nan 8.310 nan 0.000 0.512 34 T N -1.891 112.519 114.554 -0.240 0.000 3.085 34 T HA 0.243 4.593 4.350 0.000 0.000 0.263 34 T C 0.151 174.638 174.700 -0.353 0.000 1.127 34 T CA -0.258 61.655 62.100 -0.312 0.000 1.103 34 T CB -0.685 67.951 68.868 -0.386 0.000 0.921 34 T HN 0.257 nan 8.240 nan 0.000 0.510 35 F N 2.392 122.228 119.950 -0.189 0.000 2.396 35 F HA 0.557 5.084 4.527 0.000 0.000 0.343 35 F C 0.825 176.531 175.800 -0.156 0.000 1.104 35 F CA -1.077 56.820 58.000 -0.171 0.000 1.161 35 F CB 1.207 40.053 39.000 -0.256 0.000 1.146 35 F HN -0.058 nan 8.300 nan 0.000 0.522 36 S N 4.021 119.813 115.700 0.153 0.000 2.554 36 S HA 0.653 5.123 4.470 0.000 0.000 0.278 36 S C -0.493 174.317 174.600 0.350 0.000 1.242 36 S CA -0.629 57.656 58.200 0.142 0.000 1.051 36 S CB 0.766 63.953 63.200 -0.022 0.000 0.986 36 S HN 0.241 nan 8.310 nan 0.000 0.502 37 L N 1.673 123.110 121.223 0.357 0.000 2.323 37 L HA 0.885 5.226 4.340 0.000 0.000 0.265 37 L C 0.511 177.506 176.870 0.207 0.000 1.012 37 L CA -0.433 54.545 54.840 0.230 0.000 0.820 37 L CB 1.385 43.449 42.059 0.007 0.000 1.334 37 L HN 0.836 nan 8.230 nan 0.000 0.427 38 G N -0.286 108.355 108.800 -0.265 0.000 2.698 38 G HA2 0.528 4.489 3.960 0.000 0.000 0.293 38 G HA3 0.528 4.489 3.960 0.000 0.000 0.293 38 G C -2.662 171.930 174.900 -0.515 0.000 1.437 38 G CA -0.447 44.416 45.100 -0.396 0.000 0.852 38 G HN 0.404 nan 8.290 nan 0.000 0.499 39 W N 0.253 121.430 121.300 -0.204 0.000 2.587 39 W HA 0.753 5.413 4.660 0.000 0.000 0.324 39 W C -0.927 175.486 176.519 -0.177 0.000 1.040 39 W CA -0.574 56.761 57.345 -0.016 0.000 1.222 39 W CB 2.082 31.590 29.460 0.080 0.000 1.381 39 W HN 0.335 nan 8.180 nan 0.000 0.483 40 F N 1.874 122.043 119.950 0.365 0.000 2.631 40 F HA 0.714 5.241 4.527 0.000 0.000 0.328 40 F C 0.161 176.159 175.800 0.329 0.000 1.067 40 F CA -1.493 56.695 58.000 0.313 0.000 0.969 40 F CB 1.948 41.148 39.000 0.335 0.000 1.332 40 F HN 0.262 nan 8.300 nan 0.000 0.490 41 R N 0.702 121.402 120.500 0.333 0.000 2.710 41 R HA 0.608 4.948 4.340 0.000 0.000 0.270 41 R C -2.036 174.324 176.300 0.100 0.000 1.021 41 R CA -1.070 55.050 56.100 0.034 0.000 0.889 41 R CB 2.230 32.181 30.300 -0.581 0.000 1.243 41 R HN 0.691 nan 8.270 nan 0.000 0.464 42 Q N 2.015 121.859 119.800 0.073 0.000 2.337 42 Q HA 0.537 4.877 4.340 0.000 0.000 0.260 42 Q C -1.478 174.539 176.000 0.027 0.000 0.982 42 Q CA -0.535 55.317 55.803 0.082 0.000 0.734 42 Q CB 2.135 30.963 28.738 0.150 0.000 1.272 42 Q HN 0.817 nan 8.270 nan 0.000 0.461 43 A N 4.925 127.749 122.820 0.008 0.000 2.304 43 A HA 0.644 4.964 4.320 0.000 0.000 0.271 43 A C -2.279 175.320 177.584 0.025 0.000 1.091 43 A CA -1.282 50.761 52.037 0.011 0.000 0.812 43 A CB 0.026 19.036 19.000 0.016 0.000 1.056 43 A HN 0.666 nan 8.150 nan 0.000 0.489 44 P HA 0.140 nan 4.420 nan 0.000 0.265 44 P C 0.816 178.129 177.300 0.021 0.000 1.193 44 P CA 1.557 64.673 63.100 0.026 0.000 0.765 44 P CB 0.694 32.410 31.700 0.027 0.000 0.823 45 G N 1.796 110.607 108.800 0.018 0.000 2.184 45 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 45 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 45 G C 0.053 174.961 174.900 0.013 0.000 0.975 45 G CA 0.095 45.203 45.100 0.014 0.000 0.642 45 G HN 0.649 nan 8.290 nan 0.000 0.536 46 Q N -0.833 118.976 119.800 0.015 0.000 2.633 46 Q HA 0.636 4.976 4.340 0.000 0.000 0.292 46 Q C 0.527 176.535 176.000 0.014 0.000 1.089 46 Q CA -0.626 55.186 55.803 0.015 0.000 0.811 46 Q CB 1.625 30.375 28.738 0.020 0.000 1.472 46 Q HN 0.399 nan 8.270 nan 0.000 0.464 47 G N 0.107 108.916 108.800 0.014 0.000 2.522 47 G HA2 0.444 4.404 3.960 0.000 0.000 0.304 47 G HA3 0.444 4.404 3.960 0.000 0.000 0.304 47 G C -1.102 173.815 174.900 0.028 0.000 1.210 47 G CA -0.566 44.539 45.100 0.009 0.000 0.960 47 G HN 0.374 nan 8.290 nan 0.000 0.497 48 L N 0.758 121.990 121.223 0.014 0.000 2.477 48 L HA 0.314 4.654 4.340 0.000 0.000 0.272 48 L C 0.582 177.545 176.870 0.155 0.000 1.157 48 L CA -0.076 54.799 54.840 0.059 0.000 0.889 48 L CB 0.037 42.058 42.059 -0.063 0.000 1.158 48 L HN 0.710 nan 8.230 nan 0.000 0.473 49 E N 4.404 124.733 120.200 0.215 0.000 2.277 49 E HA 0.770 5.121 4.350 0.000 0.000 0.266 49 E C -1.094 175.638 176.600 0.220 0.000 0.901 49 E CA -1.223 55.301 56.400 0.207 0.000 0.782 49 E CB 1.345 31.106 29.700 0.101 0.000 1.228 49 E HN 0.708 nan 8.360 nan 0.000 0.424 50 A N 1.967 124.819 122.820 0.053 0.000 2.440 50 A HA 0.329 4.649 4.320 0.000 0.000 0.251 50 A C 0.473 177.909 177.584 -0.247 0.000 1.089 50 A CA -0.471 51.277 52.037 -0.482 0.000 0.779 50 A CB 0.776 19.565 19.000 -0.351 0.000 1.022 50 A HN 0.516 nan 8.150 nan 0.000 0.492 51 V N 1.216 120.966 119.914 -0.274 0.000 2.854 51 V HA 0.514 4.634 4.120 0.000 0.000 0.236 51 V C 0.975 177.111 176.094 0.070 0.000 1.157 51 V CA 1.478 63.805 62.300 0.045 0.000 1.187 51 V CB -0.206 31.790 31.823 0.289 0.000 0.949 51 V HN 1.300 nan 8.190 nan 0.000 0.488 52 A N -0.839 121.971 122.820 -0.016 0.000 2.608 52 A HA 0.922 5.243 4.320 0.000 0.000 0.292 52 A C -1.249 176.276 177.584 -0.099 0.000 1.066 52 A CA 0.131 52.111 52.037 -0.095 0.000 0.676 52 A CB 1.553 20.564 19.000 0.018 0.000 1.277 52 A HN 0.952 nan 8.150 nan 0.000 0.413 53 A N 0.293 123.051 122.820 -0.105 0.000 2.594 53 A HA 0.810 5.130 4.320 0.000 0.000 0.295 53 A C -1.468 176.283 177.584 0.278 0.000 1.071 53 A CA -0.124 51.978 52.037 0.108 0.000 0.685 53 A CB 1.080 20.069 19.000 -0.018 0.000 1.285 53 A HN 2.045 nan 8.150 nan 0.000 0.405 54 I N 1.107 121.939 120.570 0.436 0.000 2.512 54 I HA 0.692 4.862 4.170 0.000 0.000 0.287 54 I C 0.005 176.326 176.117 0.341 0.000 1.069 54 I CA -0.627 60.874 61.300 0.335 0.000 1.056 54 I CB 1.564 39.676 38.000 0.186 0.000 1.229 54 I HN 0.968 nan 8.210 nan 0.000 0.429 55 A N 5.244 128.181 122.820 0.196 0.000 2.327 55 A HA 0.614 4.934 4.320 0.000 0.000 0.283 55 A C 0.191 177.717 177.584 -0.097 0.000 1.127 55 A CA -0.229 51.692 52.037 -0.194 0.000 0.810 55 A CB 0.688 19.532 19.000 -0.259 0.000 1.066 55 A HN 0.840 nan 8.150 nan 0.000 0.492 56 S N 2.114 117.727 115.700 -0.146 0.000 2.585 56 S HA 0.472 4.942 4.470 0.000 0.000 0.273 56 S C 0.278 174.799 174.600 -0.133 0.000 1.339 56 S CA 0.143 58.276 58.200 -0.111 0.000 1.028 56 S CB -0.103 63.025 63.200 -0.121 0.000 0.906 56 S HN 1.107 nan 8.310 nan 0.000 0.528 57 M N 1.826 121.355 119.600 -0.118 0.000 3.754 57 M HA -0.127 4.353 4.480 0.000 0.000 0.163 57 M C 0.853 177.092 176.300 -0.100 0.000 1.468 57 M CA 0.719 55.935 55.300 -0.139 0.000 1.003 57 M CB -2.027 30.425 32.600 -0.247 0.000 1.321 57 M HN 1.577 nan 8.290 nan 0.000 0.439 58 G N -0.900 107.863 108.800 -0.062 0.000 2.278 58 G HA2 0.082 4.043 3.960 0.000 0.000 0.210 58 G HA3 0.082 4.043 3.960 0.000 0.000 0.210 58 G C 0.843 175.737 174.900 -0.010 0.000 1.000 58 G CA 0.466 45.546 45.100 -0.033 0.000 0.635 58 G HN 2.093 nan 8.290 nan 0.000 0.495 59 G N 0.064 108.860 108.800 -0.007 0.000 2.221 59 G HA2 -0.200 3.760 3.960 0.000 0.000 0.265 59 G HA3 -0.200 3.760 3.960 0.000 0.000 0.265 59 G C 0.402 175.313 174.900 0.018 0.000 1.041 59 G CA 0.643 45.754 45.100 0.018 0.000 0.807 59 G HN 1.383 nan 8.290 nan 0.000 0.502 60 L N 1.153 122.383 121.223 0.011 0.000 2.416 60 L HA 0.468 4.808 4.340 0.000 0.000 0.272 60 L C 1.337 178.108 176.870 -0.166 0.000 1.161 60 L CA 0.398 55.196 54.840 -0.071 0.000 0.845 60 L CB 0.762 42.803 42.059 -0.029 0.000 1.119 60 L HN 0.420 nan 8.230 nan 0.000 0.464 61 T N -0.755 113.604 114.554 -0.325 0.000 2.925 61 T HA 0.642 4.992 4.350 0.000 0.000 0.285 61 T C -0.827 173.436 174.700 -0.728 0.000 1.021 61 T CA -0.705 61.192 62.100 -0.339 0.000 1.042 61 T CB 1.415 70.218 68.868 -0.108 0.000 1.037 61 T HN 0.259 nan 8.240 nan 0.000 0.481 62 Y N -0.140 120.073 120.300 -0.145 0.000 2.492 62 Y HA 0.645 5.195 4.550 0.000 0.000 0.346 62 Y C -0.994 174.686 175.900 -0.367 0.000 0.997 62 Y CA -1.236 56.806 58.100 -0.096 0.000 1.025 62 Y CB 1.976 40.426 38.460 -0.017 0.000 1.263 62 Y HN 0.710 nan 8.280 nan 0.000 0.454 63 Y N 0.219 120.617 120.300 0.164 0.000 2.545 63 Y HA 0.738 5.288 4.550 0.000 0.000 0.348 63 Y C 0.075 176.004 175.900 0.047 0.000 1.002 63 Y CA -1.591 56.562 58.100 0.088 0.000 1.039 63 Y CB 1.705 40.196 38.460 0.052 0.000 1.271 63 Y HN 0.730 nan 8.280 nan 0.000 0.467 64 A N 1.005 123.925 122.820 0.166 0.000 2.386 64 A HA 0.163 4.483 4.320 0.000 0.000 0.248 64 A C 0.759 178.373 177.584 0.050 0.000 1.082 64 A CA -0.220 51.860 52.037 0.072 0.000 0.789 64 A CB 0.115 19.136 19.000 0.034 0.000 1.025 64 A HN 0.894 nan 8.150 nan 0.000 0.490 65 D N 1.039 121.455 120.400 0.027 0.000 2.116 65 D HA -0.175 4.465 4.640 0.000 0.000 0.193 65 D C 2.126 178.404 176.300 -0.038 0.000 0.998 65 D CA 2.256 56.259 54.000 0.005 0.000 0.836 65 D CB -0.367 40.437 40.800 0.006 0.000 0.951 65 D HN 0.671 nan 8.370 nan 0.000 0.449 66 S N -0.103 115.562 115.700 -0.059 0.000 2.607 66 S HA 0.007 4.477 4.470 0.000 0.000 0.224 66 S C 1.712 176.174 174.600 -0.230 0.000 0.969 66 S CA 0.609 58.745 58.200 -0.107 0.000 0.927 66 S CB 0.020 63.173 63.200 -0.077 0.000 0.772 66 S HN 0.250 nan 8.310 nan 0.000 0.533 67 V N -3.073 116.674 119.914 -0.278 0.000 3.502 67 V HA 0.441 4.561 4.120 0.000 0.000 0.288 67 V C 0.381 176.252 176.094 -0.373 0.000 1.461 67 V CA -0.530 61.421 62.300 -0.580 0.000 1.029 67 V CB -0.580 30.733 31.823 -0.851 0.000 0.843 67 V HN 0.262 nan 8.190 nan 0.000 0.438 68 K N 1.522 121.805 120.400 -0.196 0.000 2.472 68 K HA 0.379 4.699 4.320 0.000 0.000 0.280 68 K C 1.344 177.804 176.600 -0.233 0.000 1.028 68 K CA 1.314 57.472 56.287 -0.215 0.000 1.045 68 K CB 0.165 32.623 32.500 -0.069 0.000 0.902 68 K HN 0.860 nan 8.250 nan 0.000 0.478 69 G N 3.801 112.420 108.800 -0.302 0.000 2.225 69 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 69 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 69 G C 0.925 175.743 174.900 -0.135 0.000 0.988 69 G CA 0.424 45.410 45.100 -0.189 0.000 0.625 69 G HN 0.716 nan 8.290 nan 0.000 0.527 70 R N -1.030 119.384 120.500 -0.143 0.000 2.191 70 R HA 0.408 4.748 4.340 0.000 0.000 0.196 70 R C 0.673 177.141 176.300 0.280 0.000 0.991 70 R CA 0.183 56.284 56.100 0.002 0.000 1.075 70 R CB 0.377 30.620 30.300 -0.094 0.000 1.040 70 R HN 0.385 nan 8.270 nan 0.000 0.526 71 F N 0.430 120.300 119.950 -0.132 0.000 2.507 71 F HA 0.403 4.930 4.527 0.000 0.000 0.327 71 F C -0.003 175.755 175.800 -0.071 0.000 1.068 71 F CA -1.054 56.905 58.000 -0.068 0.000 0.965 71 F CB 2.397 41.419 39.000 0.036 0.000 1.192 71 F HN -0.247 nan 8.300 nan 0.000 0.476 72 T N 3.149 117.846 114.554 0.239 0.000 2.937 72 T HA 0.342 4.692 4.350 0.000 0.000 0.297 72 T C -0.792 174.092 174.700 0.306 0.000 0.991 72 T CA -0.429 61.840 62.100 0.280 0.000 0.990 72 T CB 1.775 70.719 68.868 0.126 0.000 0.991 72 T HN 0.425 nan 8.240 nan 0.000 0.440 73 I N 3.686 124.510 120.570 0.424 0.000 2.440 73 I HA 0.681 4.851 4.170 0.000 0.000 0.294 73 I C 0.003 176.290 176.117 0.283 0.000 0.995 73 I CA 0.152 61.643 61.300 0.318 0.000 1.306 73 I CB 0.692 38.855 38.000 0.271 0.000 1.407 73 I HN 0.818 nan 8.210 nan 0.000 0.501 74 S N 6.938 122.827 115.700 0.315 0.000 2.656 74 S HA 0.740 5.210 4.470 0.000 0.000 0.273 74 S C -1.072 173.742 174.600 0.356 0.000 1.168 74 S CA -1.077 57.298 58.200 0.292 0.000 0.817 74 S CB 2.057 65.410 63.200 0.255 0.000 1.146 74 S HN 0.863 nan 8.310 nan 0.000 0.475 75 R N 0.029 120.722 120.500 0.321 0.000 2.668 75 R HA 0.631 4.971 4.340 0.000 0.000 0.272 75 R C -2.189 174.305 176.300 0.323 0.000 1.019 75 R CA -0.690 55.597 56.100 0.312 0.000 0.894 75 R CB 1.628 32.087 30.300 0.265 0.000 1.228 75 R HN 0.614 nan 8.270 nan 0.000 0.460 76 D N 1.922 122.505 120.400 0.305 0.000 2.462 76 D HA 0.174 4.814 4.640 0.000 0.000 0.249 76 D C -0.251 176.137 176.300 0.146 0.000 1.117 76 D CA -0.463 53.689 54.000 0.252 0.000 0.900 76 D CB 0.999 42.001 40.800 0.338 0.000 1.039 76 D HN 0.511 nan 8.370 nan 0.000 0.516 77 N N 1.020 119.840 118.700 0.200 0.000 2.223 77 N HA -0.177 4.563 4.740 0.000 0.000 0.185 77 N C 1.837 177.371 175.510 0.039 0.000 1.016 77 N CA 1.070 54.258 53.050 0.229 0.000 0.863 77 N CB -0.078 38.578 38.487 0.283 0.000 0.983 77 N HN 0.486 nan 8.380 nan 0.000 0.429 78 S N 0.348 116.071 115.700 0.038 0.000 2.442 78 S HA -0.018 4.452 4.470 0.000 0.000 0.236 78 S C 1.423 175.993 174.600 -0.050 0.000 1.007 78 S CA 0.819 59.022 58.200 0.004 0.000 0.965 78 S CB -0.075 63.139 63.200 0.024 0.000 0.773 78 S HN 0.277 nan 8.310 nan 0.000 0.504 79 K N 0.804 121.156 120.400 -0.080 0.000 2.358 79 K HA 0.250 4.570 4.320 0.000 0.000 0.200 79 K C -0.275 176.142 176.600 -0.304 0.000 1.030 79 K CA -0.030 56.183 56.287 -0.123 0.000 1.097 79 K CB 0.102 32.583 32.500 -0.032 0.000 0.862 79 K HN 0.220 nan 8.250 nan 0.000 0.534 80 N N 1.675 120.031 118.700 -0.573 0.000 2.721 80 N HA -0.137 4.603 4.740 0.000 0.000 0.249 80 N C -0.970 173.993 175.510 -0.911 0.000 1.072 80 N CA 1.304 53.563 53.050 -1.318 0.000 0.710 80 N CB -1.460 36.566 38.487 -0.769 0.000 0.993 80 N HN 0.150 nan 8.380 nan 0.000 0.547 81 T N 0.766 115.009 114.554 -0.518 0.000 2.856 81 T HA 0.582 4.932 4.350 0.000 0.000 0.283 81 T C 0.035 174.534 174.700 -0.335 0.000 1.008 81 T CA -0.654 61.218 62.100 -0.381 0.000 0.997 81 T CB 2.474 71.077 68.868 -0.442 0.000 0.992 81 T HN 0.172 nan 8.240 nan 0.000 0.454 82 L N 3.560 124.609 121.223 -0.291 0.000 2.317 82 L HA 0.699 5.039 4.340 0.000 0.000 0.281 82 L C -1.740 175.072 176.870 -0.096 0.000 1.024 82 L CA -0.476 54.303 54.840 -0.101 0.000 0.810 82 L CB 0.569 42.594 42.059 -0.057 0.000 1.240 82 L HN 0.595 nan 8.230 nan 0.000 0.427 83 Y N 4.559 125.103 120.300 0.406 0.000 2.598 83 Y HA 0.762 5.312 4.550 0.000 0.000 0.340 83 Y C -0.877 175.157 175.900 0.224 0.000 1.038 83 Y CA -0.968 57.316 58.100 0.306 0.000 1.100 83 Y CB 1.975 40.511 38.460 0.127 0.000 1.281 83 Y HN 0.577 nan 8.280 nan 0.000 0.488 84 L N 2.078 123.282 121.223 -0.031 0.000 2.516 84 L HA 0.514 4.854 4.340 0.000 0.000 0.267 84 L C -1.422 175.217 176.870 -0.385 0.000 0.957 84 L CA -0.555 54.055 54.840 -0.384 0.000 0.860 84 L CB 1.874 43.284 42.059 -1.081 0.000 1.265 84 L HN 0.655 nan 8.230 nan 0.000 0.403 85 Q N 4.871 124.528 119.800 -0.239 0.000 2.278 85 Q HA 0.696 5.036 4.340 0.000 0.000 0.257 85 Q C -1.474 174.298 176.000 -0.380 0.000 0.928 85 Q CA 0.160 55.816 55.803 -0.246 0.000 0.932 85 Q CB 1.315 29.988 28.738 -0.108 0.000 1.221 85 Q HN 0.750 nan 8.270 nan 0.000 0.434 86 M N 3.670 122.967 119.600 -0.506 0.000 2.383 86 M HA 0.542 5.022 4.480 0.000 0.000 0.325 86 M C -0.802 175.376 176.300 -0.204 0.000 1.092 86 M CA -0.763 54.119 55.300 -0.697 0.000 0.961 86 M CB 1.970 33.889 32.600 -1.134 0.000 1.672 86 M HN 0.586 nan 8.290 nan 0.000 0.438 87 N N 0.096 118.840 118.700 0.074 0.000 2.405 87 N HA 0.383 5.123 4.740 0.000 0.000 0.285 87 N C -0.767 174.826 175.510 0.139 0.000 1.262 87 N CA -0.385 52.709 53.050 0.073 0.000 0.773 87 N CB 2.076 40.594 38.487 0.052 0.000 1.490 87 N HN 0.720 nan 8.380 nan 0.000 0.486 88 S N 0.057 115.798 115.700 0.067 0.000 3.559 88 S HA -0.185 4.285 4.470 0.000 0.000 0.369 88 S C 0.267 174.922 174.600 0.092 0.000 0.987 88 S CA 0.199 58.435 58.200 0.059 0.000 1.187 88 S CB -1.573 61.651 63.200 0.040 0.000 0.914 88 S HN 0.374 nan 8.310 nan 0.000 0.480 89 L N 0.661 121.942 121.223 0.096 0.000 2.485 89 L HA 0.416 4.756 4.340 0.000 0.000 0.275 89 L C 1.020 177.939 176.870 0.082 0.000 1.207 89 L CA 0.598 55.510 54.840 0.120 0.000 0.855 89 L CB 0.176 42.276 42.059 0.069 0.000 1.114 89 L HN 0.590 nan 8.230 nan 0.000 0.485 90 R N 1.858 122.414 120.500 0.094 0.000 2.919 90 R HA 0.747 5.087 4.340 0.000 0.000 0.260 90 R C 0.735 177.077 176.300 0.071 0.000 1.067 90 R CA 0.004 56.142 56.100 0.064 0.000 1.003 90 R CB 0.576 30.905 30.300 0.048 0.000 1.192 90 R HN 0.738 nan 8.270 nan 0.000 0.488 91 A N 0.277 123.128 122.820 0.052 0.000 1.986 91 A HA -0.152 4.168 4.320 0.000 0.000 0.220 91 A C 1.683 179.304 177.584 0.063 0.000 1.171 91 A CA 2.185 54.253 52.037 0.052 0.000 0.640 91 A CB -0.362 18.660 19.000 0.037 0.000 0.811 91 A HN 0.892 nan 8.150 nan 0.000 0.451 92 E N 0.666 120.902 120.200 0.060 0.000 2.338 92 E HA -0.097 4.253 4.350 0.000 0.000 0.197 92 E C 0.874 177.532 176.600 0.097 0.000 1.007 92 E CA 1.044 57.480 56.400 0.062 0.000 0.849 92 E CB -0.149 29.577 29.700 0.044 0.000 0.774 92 E HN 0.584 nan 8.360 nan 0.000 0.506 93 D N 0.288 120.773 120.400 0.141 0.000 2.355 93 D HA -0.017 4.623 4.640 0.000 0.000 0.218 93 D C -0.012 176.445 176.300 0.261 0.000 1.004 93 D CA 0.429 54.578 54.000 0.248 0.000 0.880 93 D CB -0.010 40.981 40.800 0.319 0.000 0.911 93 D HN 0.055 nan 8.370 nan 0.000 0.528 94 T N 1.515 116.165 114.554 0.161 0.000 2.867 94 T HA 0.403 4.753 4.350 0.000 0.000 0.297 94 T C 0.286 175.052 174.700 0.110 0.000 0.989 94 T CA 0.141 62.325 62.100 0.139 0.000 1.159 94 T CB 0.871 69.790 68.868 0.085 0.000 0.928 94 T HN 0.211 nan 8.240 nan 0.000 0.538 95 A N 2.889 125.781 122.820 0.121 0.000 2.441 95 A HA 0.500 4.820 4.320 0.000 0.000 0.295 95 A C -1.239 176.351 177.584 0.010 0.000 0.992 95 A CA -0.878 51.158 52.037 -0.001 0.000 0.603 95 A CB 0.495 19.395 19.000 -0.167 0.000 1.385 95 A HN 0.573 nan 8.150 nan 0.000 0.470 96 V N 1.196 121.081 119.914 -0.048 0.000 2.432 96 V HA 0.420 4.540 4.120 0.000 0.000 0.275 96 V C -0.853 175.132 176.094 -0.181 0.000 1.043 96 V CA 0.066 62.318 62.300 -0.080 0.000 0.925 96 V CB 0.485 32.225 31.823 -0.138 0.000 0.985 96 V HN 0.648 nan 8.190 nan 0.000 0.466 97 Y N 4.423 124.684 120.300 -0.064 0.000 2.320 97 Y HA 0.551 5.101 4.550 0.000 0.000 0.334 97 Y C -0.321 175.648 175.900 0.115 0.000 1.055 97 Y CA -0.263 57.921 58.100 0.140 0.000 1.143 97 Y CB 1.207 39.757 38.460 0.150 0.000 1.193 97 Y HN 0.535 nan 8.280 nan 0.000 0.477 98 Y N 2.032 122.639 120.300 0.511 0.000 2.393 98 Y HA 0.483 5.033 4.550 0.000 0.000 0.341 98 Y C 0.135 176.160 175.900 0.208 0.000 0.988 98 Y CA -1.510 56.821 58.100 0.383 0.000 1.078 98 Y CB 1.097 39.801 38.460 0.407 0.000 1.203 98 Y HN 0.675 nan 8.280 nan 0.000 0.453 99 c N 0.831 119.396 118.600 -0.060 0.000 2.364 99 c HA 1.012 5.582 4.570 0.000 0.000 0.356 99 c C 0.175 173.946 174.090 -0.533 0.000 1.201 99 c CA -0.688 55.230 56.329 -0.684 0.000 2.227 99 c CB 0.231 42.091 42.510 -1.084 0.000 2.387 99 c HN 1.021 nan 8.230 nan 0.000 0.546 100 A N 1.186 123.525 122.820 -0.802 0.000 2.556 100 A HA 1.029 5.349 4.320 0.000 0.000 0.294 100 A C -0.623 176.620 177.584 -0.569 0.000 1.091 100 A CA 0.002 51.409 52.037 -1.051 0.000 0.704 100 A CB 1.329 19.017 19.000 -2.186 0.000 1.300 100 A HN 2.492 nan 8.150 nan 0.000 0.406 101 A N -0.427 122.296 122.820 -0.161 0.000 2.587 101 A HA 0.905 5.225 4.320 0.000 0.000 0.293 101 A C -1.316 176.491 177.584 0.372 0.000 1.087 101 A CA -0.246 51.884 52.037 0.155 0.000 0.692 101 A CB 1.507 20.388 19.000 -0.198 0.000 1.291 101 A HN 2.342 nan 8.150 nan 0.000 0.407 102 V N 0.628 120.771 119.914 0.382 0.000 3.098 102 V HA 0.635 4.755 4.120 0.000 0.000 0.294 102 V C -1.015 175.317 176.094 0.396 0.000 1.351 102 V CA -0.627 61.862 62.300 0.315 0.000 0.999 102 V CB 2.094 33.888 31.823 -0.048 0.000 1.104 102 V HN 1.031 nan 8.190 nan 0.000 0.438 103 R N 3.267 123.978 120.500 0.352 0.000 2.565 103 R HA 0.674 5.014 4.340 0.000 0.000 0.286 103 R C 0.031 176.354 176.300 0.039 0.000 1.256 103 R CA 0.775 56.948 56.100 0.122 0.000 1.238 103 R CB 0.335 30.660 30.300 0.041 0.000 1.153 103 R HN 1.229 nan 8.270 nan 0.000 0.553 104 G N 1.609 110.420 108.800 0.019 0.000 2.342 104 G HA2 0.213 4.173 3.960 0.000 0.000 0.297 104 G HA3 0.213 4.173 3.960 0.000 0.000 0.297 104 G C -2.143 172.763 174.900 0.010 0.000 1.313 104 G CA -0.578 44.538 45.100 0.027 0.000 0.830 104 G HN 0.338 nan 8.290 nan 0.000 0.506 105 Y N -1.259 118.910 120.300 -0.218 0.000 2.677 105 Y HA 0.899 5.450 4.550 0.000 0.000 0.334 105 Y C -1.136 174.585 175.900 -0.298 0.000 1.154 105 Y CA -2.735 55.108 58.100 -0.429 0.000 1.070 105 Y CB 1.264 39.512 38.460 -0.354 0.000 1.294 105 Y HN 1.112 nan 8.280 nan 0.000 0.475 106 F N -0.932 118.917 119.950 -0.168 0.000 2.643 106 F HA 0.746 5.273 4.527 0.000 0.000 0.314 106 F C -0.539 175.197 175.800 -0.107 0.000 1.096 106 F CA -1.918 55.919 58.000 -0.272 0.000 0.953 106 F CB 2.039 40.898 39.000 -0.235 0.000 1.345 106 F HN 0.465 nan 8.300 nan 0.000 0.468 107 M N 1.177 120.803 119.600 0.043 0.000 2.603 107 M HA 0.374 4.854 4.480 0.000 0.000 0.380 107 M C -0.756 175.384 176.300 -0.268 0.000 1.158 107 M CA -0.079 55.242 55.300 0.034 0.000 0.921 107 M CB 0.587 33.258 32.600 0.118 0.000 1.417 107 M HN 0.770 nan 8.290 nan 0.000 0.523 108 R N -0.725 119.367 120.500 -0.680 0.000 2.728 108 R HA 0.508 4.848 4.340 0.000 0.000 0.274 108 R C -1.236 174.596 176.300 -0.781 0.000 1.030 108 R CA -1.149 54.536 56.100 -0.691 0.000 0.876 108 R CB 1.073 31.244 30.300 -0.214 0.000 1.259 108 R HN 0.016 nan 8.270 nan 0.000 0.468 109 L N 3.561 124.554 121.223 -0.384 0.000 2.660 109 L HA 0.168 4.508 4.340 0.000 0.000 0.272 109 L C -2.076 174.634 176.870 -0.267 0.000 1.194 109 L CA -0.648 54.054 54.840 -0.231 0.000 0.945 109 L CB -0.003 42.030 42.059 -0.043 0.000 1.212 109 L HN 0.521 nan 8.230 nan 0.000 0.490 110 P HA 0.193 nan 4.420 nan 0.000 0.277 110 P C -0.897 176.469 177.300 0.109 0.000 1.240 110 P CA -0.517 62.443 63.100 -0.234 0.000 0.798 110 P CB 1.200 32.547 31.700 -0.589 0.000 0.979 111 S N 0.384 116.205 115.700 0.201 0.000 2.707 111 S HA 0.159 4.629 4.470 0.000 0.000 0.276 111 S C 1.584 176.509 174.600 0.542 0.000 1.179 111 S CA 0.106 58.516 58.200 0.349 0.000 0.992 111 S CB 0.188 63.513 63.200 0.207 0.000 1.030 111 S HN 0.527 nan 8.310 nan 0.000 0.554 112 S N -0.303 115.674 115.700 0.461 0.000 2.442 112 S HA -0.237 4.233 4.470 0.000 0.000 0.236 112 S C 1.636 176.435 174.600 0.331 0.000 1.007 112 S CA 1.583 59.922 58.200 0.232 0.000 0.965 112 S CB -1.079 62.080 63.200 -0.068 0.000 0.773 112 S HN 0.926 nan 8.310 nan 0.000 0.504 113 H N 2.185 121.347 119.070 0.153 0.000 2.489 113 H HA 0.108 4.664 4.556 0.000 0.000 0.293 113 H C 1.501 176.877 175.328 0.080 0.000 1.066 113 H CA 1.594 57.694 56.048 0.086 0.000 1.305 113 H CB -0.545 29.236 29.762 0.031 0.000 1.386 113 H HN 0.481 nan 8.280 nan 0.000 0.551 114 N N -0.939 117.804 118.700 0.071 0.000 2.512 114 N HA 0.005 4.745 4.740 0.000 0.000 0.183 114 N C -0.792 174.469 175.510 -0.415 0.000 1.073 114 N CA 0.357 53.293 53.050 -0.190 0.000 0.911 114 N CB 0.191 38.513 38.487 -0.275 0.000 0.964 114 N HN 0.163 nan 8.380 nan 0.000 0.447 115 F N -0.406 119.548 119.950 0.008 0.000 2.436 115 F HA 0.401 4.928 4.527 0.000 0.000 0.340 115 F C 1.530 177.325 175.800 -0.007 0.000 1.113 115 F CA -0.969 56.976 58.000 -0.092 0.000 1.022 115 F CB 1.728 40.441 39.000 -0.477 0.000 1.128 115 F HN -0.228 nan 8.300 nan 0.000 0.466 116 R N 2.125 122.616 120.500 -0.015 0.000 2.075 116 R HA 0.101 4.442 4.340 0.000 0.000 0.220 116 R C -0.525 175.621 176.300 -0.258 0.000 1.118 116 R CA 0.787 56.764 56.100 -0.206 0.000 0.986 116 R CB 0.052 30.054 30.300 -0.497 0.000 0.884 116 R HN 0.568 nan 8.270 nan 0.000 0.439 117 Y N -0.756 119.525 120.300 -0.032 0.000 2.342 117 Y HA 0.329 4.879 4.550 0.000 0.000 0.334 117 Y C -0.873 174.843 175.900 -0.307 0.000 1.067 117 Y CA -0.855 57.205 58.100 -0.067 0.000 1.128 117 Y CB 0.921 39.291 38.460 -0.151 0.000 1.200 117 Y HN 0.020 nan 8.280 nan 0.000 0.464 118 W N 0.502 121.838 121.300 0.060 0.000 2.936 118 W HA 0.667 5.327 4.660 0.000 0.000 0.338 118 W C 0.185 176.722 176.519 0.031 0.000 1.121 118 W CA -1.179 56.161 57.345 -0.008 0.000 1.209 118 W CB 1.596 31.009 29.460 -0.078 0.000 1.420 118 W HN 0.704 nan 8.180 nan 0.000 0.516 119 G N -0.256 108.706 108.800 0.269 0.000 2.543 119 G HA2 0.460 4.420 3.960 0.000 0.000 0.290 119 G HA3 0.460 4.420 3.960 0.000 0.000 0.290 119 G C 0.381 175.469 174.900 0.313 0.000 1.310 119 G CA 0.203 45.426 45.100 0.205 0.000 1.025 119 G HN 0.605 nan 8.290 nan 0.000 0.502 120 Q N -1.735 118.194 119.800 0.213 0.000 2.424 120 Q HA 0.485 4.826 4.340 0.000 0.000 0.204 120 Q C 1.352 177.446 176.000 0.158 0.000 0.933 120 Q CA 1.347 57.278 55.803 0.214 0.000 0.929 120 Q CB -0.383 28.426 28.738 0.118 0.000 1.037 120 Q HN 2.643 nan 8.270 nan 0.000 0.511 121 G N -1.375 107.432 108.800 0.012 0.000 2.663 121 G HA2 0.179 4.139 3.960 0.000 0.000 0.686 121 G HA3 0.179 4.139 3.960 0.000 0.000 0.686 121 G C -0.198 174.613 174.900 -0.149 0.000 1.246 121 G CA -0.056 44.812 45.100 -0.387 0.000 0.795 121 G HN 0.990 nan 8.290 nan 0.000 0.627 122 T N 0.185 114.682 114.554 -0.096 0.000 2.916 122 T HA 0.578 4.928 4.350 0.000 0.000 0.298 122 T C -0.470 174.251 174.700 0.035 0.000 1.031 122 T CA -0.420 61.685 62.100 0.007 0.000 0.993 122 T CB 1.255 70.165 68.868 0.069 0.000 1.045 122 T HN 1.549 nan 8.240 nan 0.000 0.454 123 L N 6.196 127.437 121.223 0.030 0.000 2.305 123 L HA 0.707 5.048 4.340 0.000 0.000 0.281 123 L C -0.951 175.966 176.870 0.078 0.000 1.085 123 L CA -0.011 54.865 54.840 0.060 0.000 0.813 123 L CB 0.975 43.055 42.059 0.034 0.000 1.157 123 L HN 0.470 nan 8.230 nan 0.000 0.436 124 V N 4.474 124.475 119.914 0.145 0.000 2.378 124 V HA 0.452 4.572 4.120 0.000 0.000 0.288 124 V C -0.114 176.045 176.094 0.108 0.000 1.016 124 V CA -0.466 61.895 62.300 0.101 0.000 0.840 124 V CB 1.644 33.520 31.823 0.088 0.000 0.994 124 V HN 0.844 nan 8.190 nan 0.000 0.431 125 T N 4.652 119.240 114.554 0.056 0.000 2.788 125 T HA 0.408 4.758 4.350 0.000 0.000 0.296 125 T C -0.217 174.507 174.700 0.039 0.000 1.009 125 T CA -0.294 61.837 62.100 0.052 0.000 0.949 125 T CB 1.337 70.226 68.868 0.035 0.000 0.946 125 T HN 0.304 nan 8.240 nan 0.000 0.453 126 V N 4.940 124.884 119.914 0.051 0.000 2.320 126 V HA 0.604 4.725 4.120 0.000 0.000 0.265 126 V C 0.301 176.414 176.094 0.032 0.000 1.048 126 V CA -0.252 62.072 62.300 0.040 0.000 0.865 126 V CB -0.065 31.793 31.823 0.058 0.000 1.043 126 V HN 1.076 nan 8.190 nan 0.000 0.474 127 S N 0.000 115.713 115.700 0.022 0.000 2.498 127 S HA 0.000 4.470 4.470 0.000 0.000 0.327 127 S CA 0.000 58.211 58.200 0.018 0.000 1.107 127 S CB 0.000 63.211 63.200 0.018 0.000 0.593 127 S HN 0.000 nan 8.310 nan 0.000 0.517