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 3cf6_1_R DATA FIRST_RESID 3 DATA SEQUENCE EYKLVVLGSG GVGKSALTVQ FVQGIFVEKY DPTIEDSYRK QVXXXXXQCM DATA SEQUENCE LEILDTAGTE QFTAMRDLYM KNGQGFALVY SITAQSTFND LQDLREQILR DATA SEQUENCE VKDTDDVPMI LVGNKCDLED ERVVGKEQGQ NLXXXXXXXA FLESSAKSKI DATA SEQUENCE NVNEIFYDLV RQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.622 176.600 0.036 0.000 1.382 3 E CA 0.000 56.474 56.400 0.123 0.000 0.976 3 E CB 0.000 29.711 29.700 0.018 0.000 0.812 4 Y N 0.514 120.820 120.300 0.011 0.000 2.598 4 Y HA 0.574 5.127 4.550 0.004 0.000 0.340 4 Y C 0.227 176.113 175.900 -0.023 0.000 1.038 4 Y CA -0.908 57.193 58.100 0.001 0.000 1.100 4 Y CB 1.990 40.462 38.460 0.019 0.000 1.281 4 Y HN 0.146 nan 8.280 nan 0.000 0.488 5 K N 2.435 122.889 120.400 0.090 0.000 2.716 5 K HA 0.485 4.808 4.320 0.004 0.000 0.249 5 K C -1.748 174.794 176.600 -0.096 0.000 1.004 5 K CA -0.235 56.038 56.287 -0.024 0.000 0.968 5 K CB 1.165 33.624 32.500 -0.069 0.000 1.214 5 K HN 0.484 nan 8.250 nan 0.000 0.476 6 L N 2.497 123.666 121.223 -0.090 0.000 2.331 6 L HA 0.638 4.981 4.340 0.004 0.000 0.275 6 L C -0.329 176.424 176.870 -0.195 0.000 1.022 6 L CA -1.359 53.392 54.840 -0.148 0.000 0.812 6 L CB 1.790 43.858 42.059 0.015 0.000 1.257 6 L HN 0.159 nan 8.230 nan 0.000 0.435 7 V N 2.562 122.287 119.914 -0.314 0.000 2.540 7 V HA 0.421 4.543 4.120 0.004 0.000 0.302 7 V C -0.250 175.834 176.094 -0.018 0.000 1.035 7 V CA -0.676 61.512 62.300 -0.186 0.000 0.873 7 V CB 2.363 34.033 31.823 -0.255 0.000 0.992 7 V HN 0.419 nan 8.190 nan 0.000 0.428 8 V N 6.317 126.277 119.914 0.076 0.000 2.398 8 V HA 0.588 4.711 4.120 0.004 0.000 0.286 8 V C -0.218 175.953 176.094 0.128 0.000 1.026 8 V CA -0.380 61.978 62.300 0.097 0.000 0.868 8 V CB 1.278 33.172 31.823 0.118 0.000 0.982 8 V HN 0.637 nan 8.190 nan 0.000 0.443 9 L N 3.604 124.900 121.223 0.122 0.000 2.309 9 L HA 1.069 5.411 4.340 0.004 0.000 0.261 9 L C 0.407 177.330 176.870 0.088 0.000 1.021 9 L CA -0.488 54.425 54.840 0.121 0.000 0.823 9 L CB 2.402 44.551 42.059 0.151 0.000 1.366 9 L HN 0.914 nan 8.230 nan 0.000 0.423 10 G N -0.106 108.739 108.800 0.075 0.000 2.351 10 G HA2 0.083 4.046 3.960 0.004 0.000 0.353 10 G HA3 0.083 4.046 3.960 0.004 0.000 0.353 10 G C -1.206 173.728 174.900 0.056 0.000 1.358 10 G CA -0.721 44.421 45.100 0.069 0.000 0.995 10 G HN 0.516 nan 8.290 nan 0.000 0.611 11 S N -0.989 114.745 115.700 0.056 0.000 2.626 11 S HA 0.609 5.082 4.470 0.004 0.000 0.257 11 S C 1.172 175.797 174.600 0.043 0.000 1.288 11 S CA 0.231 58.456 58.200 0.042 0.000 0.980 11 S CB 0.912 64.139 63.200 0.045 0.000 0.975 11 S HN 1.664 nan 8.310 nan 0.000 0.577 12 G N -1.068 107.751 108.800 0.031 0.000 2.467 12 G HA2 0.451 4.414 3.960 0.004 0.000 0.257 12 G HA3 0.451 4.414 3.960 0.004 0.000 0.257 12 G C 0.918 175.840 174.900 0.035 0.000 1.227 12 G CA -0.068 45.050 45.100 0.030 0.000 0.835 12 G HN 1.494 nan 8.290 nan 0.000 0.556 13 G N -0.029 108.792 108.800 0.035 0.000 2.136 13 G HA2 -0.248 3.714 3.960 0.004 0.000 0.242 13 G HA3 -0.248 3.714 3.960 0.004 0.000 0.242 13 G C 0.946 175.868 174.900 0.037 0.000 0.989 13 G CA 0.449 45.569 45.100 0.034 0.000 0.682 13 G HN 1.020 nan 8.290 nan 0.000 0.522 14 V N -0.444 119.494 119.914 0.040 0.000 2.825 14 V HA 0.503 4.626 4.120 0.004 0.000 0.246 14 V C 2.132 178.235 176.094 0.015 0.000 1.068 14 V CA 2.559 64.883 62.300 0.039 0.000 1.088 14 V CB 0.285 32.143 31.823 0.058 0.000 0.733 14 V HN 2.009 nan 8.190 nan 0.000 0.468 15 G N -0.134 108.678 108.800 0.020 0.000 2.147 15 G HA2 -0.162 3.800 3.960 0.004 0.000 0.128 15 G HA3 -0.162 3.800 3.960 0.004 0.000 0.128 15 G C 0.623 175.538 174.900 0.025 0.000 1.026 15 G CA 0.301 45.409 45.100 0.014 0.000 0.693 15 G HN 0.403 nan 8.290 nan 0.000 0.499 16 K N 0.946 121.370 120.400 0.040 0.000 2.026 16 K HA -0.093 4.230 4.320 0.004 0.000 0.208 16 K C 2.848 179.492 176.600 0.073 0.000 1.048 16 K CA 1.933 58.256 56.287 0.060 0.000 0.929 16 K CB -0.293 32.250 32.500 0.070 0.000 0.713 16 K HN 0.588 nan 8.250 nan 0.000 0.439 17 S N 1.340 117.078 115.700 0.063 0.000 2.383 17 S HA -0.074 4.398 4.470 0.004 0.000 0.227 17 S C 2.393 177.005 174.600 0.020 0.000 1.026 17 S CA 0.816 59.052 58.200 0.060 0.000 0.981 17 S CB -0.341 62.899 63.200 0.066 0.000 0.818 17 S HN 0.315 nan 8.310 nan 0.000 0.472 18 A N 2.297 125.127 122.820 0.017 0.000 1.883 18 A HA 0.081 4.404 4.320 0.004 0.000 0.217 18 A C 2.346 179.940 177.584 0.018 0.000 1.186 18 A CA 1.576 53.614 52.037 0.001 0.000 0.624 18 A CB -1.004 18.000 19.000 0.006 0.000 0.822 18 A HN 0.532 nan 8.150 nan 0.000 0.444 19 L N -0.735 120.521 121.223 0.056 0.000 2.012 19 L HA -0.193 4.150 4.340 0.004 0.000 0.210 19 L C 2.841 179.810 176.870 0.165 0.000 1.073 19 L CA 1.879 56.792 54.840 0.123 0.000 0.748 19 L CB -0.973 41.167 42.059 0.135 0.000 0.891 19 L HN 0.361 nan 8.230 nan 0.000 0.431 20 T N -0.723 113.908 114.554 0.127 0.000 2.684 20 T HA -0.162 4.190 4.350 0.004 0.000 0.267 20 T C 1.937 176.633 174.700 -0.007 0.000 1.036 20 T CA 1.562 63.713 62.100 0.085 0.000 1.148 20 T CB -0.228 68.712 68.868 0.120 0.000 0.863 20 T HN 0.080 nan 8.240 nan 0.000 0.436 21 V N 1.055 120.894 119.914 -0.125 0.000 2.379 21 V HA -0.099 4.023 4.120 0.004 0.000 0.245 21 V C 2.574 178.571 176.094 -0.161 0.000 1.044 21 V CA 1.382 63.483 62.300 -0.332 0.000 1.036 21 V CB -0.659 30.840 31.823 -0.540 0.000 0.664 21 V HN 0.299 nan 8.190 nan 0.000 0.453 22 Q N -0.512 119.251 119.800 -0.061 0.000 2.226 22 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 22 Q C 1.786 177.792 176.000 0.009 0.000 0.975 22 Q CA 1.804 57.599 55.803 -0.013 0.000 0.866 22 Q CB -0.369 28.384 28.738 0.025 0.000 0.915 22 Q HN 0.682 nan 8.270 nan 0.000 0.440 23 F N -0.927 118.944 119.950 -0.131 0.000 2.220 23 F HA -0.016 4.513 4.527 0.004 0.000 0.290 23 F C 1.770 177.446 175.800 -0.207 0.000 1.080 23 F CA 1.112 58.989 58.000 -0.205 0.000 1.318 23 F CB -0.268 38.473 39.000 -0.432 0.000 1.063 23 F HN -0.001 nan 8.300 nan 0.000 0.498 24 V N -1.445 118.319 119.914 -0.250 0.000 3.041 24 V HA -0.005 4.118 4.120 0.004 0.000 0.260 24 V C 1.417 177.385 176.094 -0.210 0.000 1.105 24 V CA 2.046 64.175 62.300 -0.285 0.000 1.125 24 V CB 0.067 31.866 31.823 -0.040 0.000 0.730 24 V HN 0.673 nan 8.190 nan 0.000 0.479 25 Q N -0.326 119.380 119.800 -0.157 0.000 2.237 25 Q HA 0.451 4.794 4.340 0.004 0.000 0.164 25 Q C 0.624 176.582 176.000 -0.070 0.000 0.658 25 Q CA 0.667 56.421 55.803 -0.082 0.000 0.895 25 Q CB 1.347 30.108 28.738 0.038 0.000 1.175 25 Q HN 0.942 nan 8.270 nan 0.000 0.355 26 G N 1.339 110.102 108.800 -0.062 0.000 2.841 26 G HA2 0.014 3.976 3.960 0.004 0.000 0.684 26 G HA3 0.014 3.976 3.960 0.004 0.000 0.684 26 G C -0.985 173.915 174.900 0.001 0.000 1.273 26 G CA -0.486 44.597 45.100 -0.028 0.000 0.811 26 G HN 0.193 nan 8.290 nan 0.000 0.631 27 I N 2.424 123.007 120.570 0.022 0.000 2.519 27 I HA 0.452 4.624 4.170 0.004 0.000 0.287 27 I C 1.496 177.725 176.117 0.188 0.000 1.047 27 I CA 0.278 61.620 61.300 0.070 0.000 1.381 27 I CB 0.681 38.712 38.000 0.051 0.000 1.417 27 I HN 1.058 nan 8.210 nan 0.000 0.540 28 F N 4.168 124.119 119.950 0.001 0.000 2.691 28 F HA -0.335 4.194 4.527 0.005 0.000 0.487 28 F C 1.348 177.148 175.800 0.001 0.000 0.547 28 F CA 1.762 59.764 58.000 0.003 0.000 0.988 28 F CB -0.968 38.032 39.000 -0.001 0.000 1.675 28 F HN 0.250 nan 8.300 nan 0.000 0.269 29 V N -3.287 116.597 119.914 -0.049 0.000 2.725 29 V HA 0.241 4.364 4.120 0.004 0.000 0.247 29 V C 0.774 176.774 176.094 -0.156 0.000 1.058 29 V CA 1.532 63.765 62.300 -0.112 0.000 1.080 29 V CB -0.053 31.768 31.823 -0.002 0.000 0.713 29 V HN 0.423 nan 8.190 nan 0.000 0.465 30 E N 0.476 120.616 120.200 -0.100 0.000 2.383 30 E HA 0.455 4.807 4.350 0.004 0.000 0.275 30 E C -1.116 175.459 176.600 -0.042 0.000 0.918 30 E CA -1.036 55.316 56.400 -0.079 0.000 0.764 30 E CB 2.420 32.096 29.700 -0.040 0.000 1.252 30 E HN 0.510 nan 8.360 nan 0.000 0.449 31 K N 0.982 121.355 120.400 -0.046 0.000 2.295 31 K HA 0.138 4.460 4.320 0.004 0.000 0.270 31 K C -1.098 175.527 176.600 0.042 0.000 1.011 31 K CA -0.208 56.075 56.287 -0.007 0.000 0.953 31 K CB 0.593 33.072 32.500 -0.035 0.000 0.956 31 K HN 0.474 nan 8.250 nan 0.000 0.477 32 Y N 2.190 122.458 120.300 -0.052 0.000 2.356 32 Y HA 0.208 4.761 4.550 0.005 0.000 0.334 32 Y C -1.213 174.647 175.900 -0.065 0.000 0.958 32 Y CA -1.037 57.024 58.100 -0.065 0.000 1.196 32 Y CB 1.223 39.652 38.460 -0.052 0.000 1.137 32 Y HN 0.823 nan 8.280 nan 0.000 0.485 33 D N 8.708 128.712 120.400 -0.660 0.000 2.412 33 D HA 0.271 4.913 4.640 0.004 0.000 0.224 33 D C -2.179 173.643 176.300 -0.796 0.000 1.093 33 D CA -2.430 51.259 54.000 -0.518 0.000 0.850 33 D CB 1.853 42.466 40.800 -0.312 0.000 1.046 33 D HN 0.358 nan 8.370 nan 0.000 0.507 34 P HA 0.035 nan 4.420 nan 0.000 0.253 34 P C 0.644 177.842 177.300 -0.170 0.000 1.260 34 P CA 0.308 63.177 63.100 -0.384 0.000 0.800 34 P CB -0.001 31.735 31.700 0.059 0.000 1.162 35 T N -2.688 111.767 114.554 -0.166 0.000 3.092 35 T HA 0.288 4.640 4.350 0.004 0.000 0.258 35 T C 0.834 175.490 174.700 -0.074 0.000 1.031 35 T CA -0.453 61.607 62.100 -0.067 0.000 0.925 35 T CB -0.720 68.120 68.868 -0.047 0.000 1.036 35 T HN 0.114 nan 8.240 nan 0.000 0.544 36 I N -1.871 118.622 120.570 -0.129 0.000 2.648 36 I HA 0.578 4.751 4.170 0.004 0.000 0.304 36 I C 1.491 177.565 176.117 -0.072 0.000 1.009 36 I CA -1.130 60.109 61.300 -0.101 0.000 1.114 36 I CB 1.990 39.913 38.000 -0.128 0.000 1.293 36 I HN -0.010 nan 8.210 nan 0.000 0.449 37 E N 2.075 122.251 120.200 -0.040 0.000 2.169 37 E HA -0.272 4.080 4.350 0.004 0.000 0.202 37 E C 0.615 177.208 176.600 -0.012 0.000 1.016 37 E CA 2.323 58.716 56.400 -0.012 0.000 0.817 37 E CB 0.090 29.783 29.700 -0.011 0.000 0.736 37 E HN 0.795 nan 8.360 nan 0.000 0.462 38 D N -0.390 119.981 120.400 -0.048 0.000 2.342 38 D HA 0.084 4.727 4.640 0.004 0.000 0.221 38 D C 1.307 177.548 176.300 -0.098 0.000 1.101 38 D CA 0.116 54.086 54.000 -0.050 0.000 0.837 38 D CB 0.346 41.114 40.800 -0.054 0.000 0.938 38 D HN 0.057 nan 8.370 nan 0.000 0.508 39 S N -0.050 115.537 115.700 -0.188 0.000 2.392 39 S HA -0.196 4.277 4.470 0.004 0.000 0.232 39 S C 0.946 175.297 174.600 -0.415 0.000 1.041 39 S CA 1.171 59.110 58.200 -0.435 0.000 1.026 39 S CB -0.162 62.618 63.200 -0.700 0.000 0.845 39 S HN 0.474 nan 8.310 nan 0.000 0.465 40 Y N 0.314 120.656 120.300 0.070 0.000 2.612 40 Y HA 0.358 4.911 4.550 0.004 0.000 0.250 40 Y C 0.404 176.320 175.900 0.026 0.000 1.175 40 Y CA -0.595 57.546 58.100 0.068 0.000 1.205 40 Y CB 0.314 38.802 38.460 0.046 0.000 1.201 40 Y HN -0.083 nan 8.280 nan 0.000 0.532 41 R N 1.799 122.360 120.500 0.102 0.000 2.312 41 R HA 0.482 4.825 4.340 0.004 0.000 0.311 41 R C -0.484 175.825 176.300 0.014 0.000 1.004 41 R CA -0.610 55.527 56.100 0.062 0.000 0.902 41 R CB 1.652 31.977 30.300 0.041 0.000 1.073 41 R HN -0.012 nan 8.270 nan 0.000 0.457 42 K N 2.364 122.773 120.400 0.015 0.000 2.482 42 K HA 0.113 4.436 4.320 0.004 0.000 0.251 42 K C -1.212 175.376 176.600 -0.019 0.000 0.936 42 K CA -0.588 55.662 56.287 -0.062 0.000 0.791 42 K CB 2.335 34.695 32.500 -0.233 0.000 1.213 42 K HN 0.518 nan 8.250 nan 0.000 0.428 43 Q N 3.228 123.008 119.800 -0.033 0.000 2.286 43 Q HA 0.355 4.697 4.340 0.004 0.000 0.257 43 Q C -1.178 174.819 176.000 -0.004 0.000 0.941 43 Q CA -0.401 55.398 55.803 -0.006 0.000 0.912 43 Q CB 1.258 29.992 28.738 -0.007 0.000 1.192 43 Q HN 0.420 nan 8.270 nan 0.000 0.410 51 C N 1.580 120.862 119.300 -0.029 0.000 2.634 51 C HA 0.756 5.218 4.460 0.004 0.000 0.313 51 C C -0.118 174.877 174.990 0.007 0.000 1.198 51 C CA -1.008 57.984 59.018 -0.042 0.000 1.605 51 C CB 1.152 28.650 27.740 -0.404 0.000 2.196 51 C HN 0.870 nan 8.230 nan 0.000 0.486 52 M N 3.430 123.091 119.600 0.102 0.000 2.069 52 M HA 0.503 4.986 4.480 0.004 0.000 0.349 52 M C -0.810 175.579 176.300 0.149 0.000 1.194 52 M CA -0.774 54.588 55.300 0.104 0.000 1.081 52 M CB -0.335 32.323 32.600 0.097 0.000 1.500 52 M HN 0.615 nan 8.290 nan 0.000 0.438 53 L N 3.934 125.222 121.223 0.108 0.000 2.307 53 L HA 0.515 4.858 4.340 0.004 0.000 0.282 53 L C 0.251 177.182 176.870 0.103 0.000 1.051 53 L CA -0.568 54.347 54.840 0.125 0.000 0.804 53 L CB 0.928 43.058 42.059 0.119 0.000 1.197 53 L HN 0.533 nan 8.230 nan 0.000 0.431 54 E N 3.585 123.832 120.200 0.079 0.000 2.166 54 E HA 0.476 4.828 4.350 0.004 0.000 0.275 54 E C -0.848 175.752 176.600 -0.000 0.000 0.941 54 E CA -0.608 55.821 56.400 0.048 0.000 0.784 54 E CB 2.777 32.485 29.700 0.012 0.000 1.115 54 E HN 0.472 nan 8.360 nan 0.000 0.399 55 I N 4.610 125.190 120.570 0.017 0.000 2.307 55 I HA 0.197 4.369 4.170 0.004 0.000 0.289 55 I C -0.218 175.796 176.117 -0.171 0.000 1.021 55 I CA -0.492 60.779 61.300 -0.048 0.000 1.224 55 I CB 0.631 38.606 38.000 -0.043 0.000 1.376 55 I HN 0.290 nan 8.210 nan 0.000 0.470 56 L N 6.063 127.131 121.223 -0.260 0.000 2.270 56 L HA 0.370 4.713 4.340 0.004 0.000 0.286 56 L C -0.353 176.409 176.870 -0.179 0.000 1.059 56 L CA -0.267 54.273 54.840 -0.500 0.000 0.839 56 L CB 0.552 42.120 42.059 -0.818 0.000 1.221 56 L HN 0.521 nan 8.230 nan 0.000 0.431 57 D N 1.323 121.672 120.400 -0.085 0.000 2.192 57 D HA 0.196 4.838 4.640 0.004 0.000 0.246 57 D C 0.945 177.378 176.300 0.222 0.000 1.042 57 D CA -0.385 53.666 54.000 0.084 0.000 0.847 57 D CB 2.096 42.916 40.800 0.034 0.000 1.186 57 D HN 0.517 nan 8.370 nan 0.000 0.461 58 T N 0.205 114.872 114.554 0.188 0.000 3.107 58 T HA 0.370 4.722 4.350 0.004 0.000 0.249 58 T C 0.875 175.631 174.700 0.094 0.000 1.096 58 T CA -0.237 61.938 62.100 0.125 0.000 1.012 58 T CB -0.061 68.864 68.868 0.094 0.000 0.977 58 T HN 0.419 nan 8.240 nan 0.000 0.527 59 A N 0.645 123.526 122.820 0.101 0.000 2.546 59 A HA 0.520 4.843 4.320 0.004 0.000 0.243 59 A C 1.766 179.411 177.584 0.100 0.000 1.063 59 A CA 0.313 52.404 52.037 0.091 0.000 0.757 59 A CB -1.052 18.005 19.000 0.094 0.000 0.991 59 A HN 1.402 nan 8.150 nan 0.000 0.503 60 G N 1.496 110.348 108.800 0.087 0.000 2.284 60 G HA2 -0.276 3.687 3.960 0.004 0.000 0.247 60 G HA3 -0.276 3.687 3.960 0.004 0.000 0.247 60 G C 0.846 175.826 174.900 0.134 0.000 1.012 60 G CA 1.332 46.495 45.100 0.104 0.000 0.618 60 G HN 2.165 nan 8.290 nan 0.000 0.521 61 T N -1.942 112.692 114.554 0.133 0.000 3.200 61 T HA 0.507 4.859 4.350 0.004 0.000 0.284 61 T C 1.274 176.030 174.700 0.095 0.000 1.009 61 T CA 0.906 63.149 62.100 0.239 0.000 0.907 61 T CB 0.694 69.708 68.868 0.243 0.000 1.120 61 T HN 0.232 nan 8.240 nan 0.000 0.534 62 E N 2.487 122.688 120.200 0.001 0.000 2.130 62 E HA -0.252 4.101 4.350 0.004 0.000 0.196 62 E C 2.258 178.787 176.600 -0.120 0.000 0.998 62 E CA 1.811 58.188 56.400 -0.038 0.000 0.806 62 E CB -0.327 29.357 29.700 -0.027 0.000 0.738 62 E HN 0.886 nan 8.360 nan 0.000 0.459 63 Q N 0.082 119.716 119.800 -0.276 0.000 2.364 63 Q HA -0.104 4.239 4.340 0.004 0.000 0.207 63 Q C -0.106 175.609 176.000 -0.475 0.000 0.970 63 Q CA 0.697 56.244 55.803 -0.428 0.000 0.888 63 Q CB -0.183 28.188 28.738 -0.611 0.000 0.951 63 Q HN 0.268 nan 8.270 nan 0.000 0.469 64 F N 1.450 121.378 119.950 -0.037 0.000 2.309 64 F HA 0.307 4.837 4.527 0.004 0.000 0.366 64 F C 1.046 176.807 175.800 -0.065 0.000 1.104 64 F CA -0.677 57.294 58.000 -0.049 0.000 1.179 64 F CB 1.221 40.186 39.000 -0.058 0.000 1.437 64 F HN -0.136 nan 8.300 nan 0.000 0.528 65 T N 1.235 115.832 114.554 0.071 0.000 2.849 65 T HA -0.222 4.131 4.350 0.004 0.000 0.270 65 T C 2.206 176.918 174.700 0.020 0.000 1.066 65 T CA 1.576 63.691 62.100 0.025 0.000 1.130 65 T CB 0.015 68.887 68.868 0.008 0.000 0.864 65 T HN 0.669 nan 8.240 nan 0.000 0.481 66 A N 0.708 123.551 122.820 0.038 0.000 1.969 66 A HA -0.020 4.303 4.320 0.004 0.000 0.218 66 A C 2.150 179.705 177.584 -0.047 0.000 1.169 66 A CA 1.312 53.352 52.037 0.005 0.000 0.635 66 A CB -0.510 18.498 19.000 0.012 0.000 0.810 66 A HN 0.376 nan 8.150 nan 0.000 0.445 67 M N 0.490 120.044 119.600 -0.077 0.000 2.077 67 M HA -0.144 4.339 4.480 0.004 0.000 0.261 67 M C 2.170 178.235 176.300 -0.393 0.000 1.070 67 M CA 2.139 57.276 55.300 -0.271 0.000 1.125 67 M CB -0.513 31.948 32.600 -0.232 0.000 1.339 67 M HN 0.580 nan 8.290 nan 0.000 0.409 68 R N -0.787 119.599 120.500 -0.189 0.000 2.120 68 R HA -0.105 4.238 4.340 0.004 0.000 0.234 68 R C 1.468 177.780 176.300 0.020 0.000 1.123 68 R CA 1.899 57.952 56.100 -0.078 0.000 0.975 68 R CB -1.216 29.085 30.300 0.001 0.000 0.866 68 R HN 0.271 nan 8.270 nan 0.000 0.446 69 D N 0.880 121.283 120.400 0.005 0.000 2.117 69 D HA -0.128 4.514 4.640 0.004 0.000 0.198 69 D C 1.841 178.186 176.300 0.076 0.000 0.982 69 D CA 1.036 55.059 54.000 0.039 0.000 0.828 69 D CB -0.243 40.569 40.800 0.019 0.000 0.967 69 D HN 0.201 nan 8.370 nan 0.000 0.464 70 L N -0.304 120.952 121.223 0.054 0.000 2.083 70 L HA -0.166 4.177 4.340 0.004 0.000 0.209 70 L C 2.056 179.099 176.870 0.288 0.000 1.083 70 L CA 1.549 56.463 54.840 0.124 0.000 0.752 70 L CB -0.511 41.596 42.059 0.082 0.000 0.899 70 L HN 0.155 nan 8.230 nan 0.000 0.433 71 Y N -1.832 118.507 120.300 0.064 0.000 2.286 71 Y HA -0.151 4.401 4.550 0.004 0.000 0.293 71 Y C 2.474 178.463 175.900 0.150 0.000 1.124 71 Y CA 0.595 58.738 58.100 0.072 0.000 1.178 71 Y CB -0.074 38.422 38.460 0.059 0.000 1.010 71 Y HN 0.166 nan 8.280 nan 0.000 0.536 72 M N 0.350 120.171 119.600 0.367 0.000 2.149 72 M HA -0.263 4.219 4.480 0.004 0.000 0.261 72 M C 2.261 178.739 176.300 0.296 0.000 1.064 72 M CA 1.693 57.225 55.300 0.387 0.000 1.102 72 M CB -0.256 32.450 32.600 0.177 0.000 1.369 72 M HN 0.068 nan 8.290 nan 0.000 0.408 73 K N 0.338 120.854 120.400 0.193 0.000 2.097 73 K HA -0.136 4.186 4.320 0.004 0.000 0.206 73 K C 1.218 177.898 176.600 0.132 0.000 1.049 73 K CA 1.261 57.630 56.287 0.137 0.000 0.933 73 K CB -0.019 32.542 32.500 0.101 0.000 0.717 73 K HN 0.482 nan 8.250 nan 0.000 0.442 74 N N -0.157 118.624 118.700 0.135 0.000 2.325 74 N HA -0.000 4.742 4.740 0.004 0.000 0.182 74 N C 0.494 176.023 175.510 0.033 0.000 1.088 74 N CA 0.165 53.256 53.050 0.067 0.000 0.879 74 N CB 0.648 39.154 38.487 0.032 0.000 0.983 74 N HN 0.082 nan 8.380 nan 0.000 0.471 75 G N 0.697 109.543 108.800 0.076 0.000 2.390 75 G HA2 0.174 4.137 3.960 0.004 0.000 0.270 75 G HA3 0.174 4.137 3.960 0.004 0.000 0.270 75 G C 0.418 175.274 174.900 -0.073 0.000 1.211 75 G CA -0.181 44.834 45.100 -0.142 0.000 0.842 75 G HN 0.179 nan 8.290 nan 0.000 0.519 76 Q N 0.680 120.364 119.800 -0.193 0.000 2.316 76 Q HA 0.268 4.610 4.340 0.004 0.000 0.235 76 Q C 1.024 177.011 176.000 -0.022 0.000 0.863 76 Q CA 0.300 56.095 55.803 -0.013 0.000 0.939 76 Q CB 1.464 30.196 28.738 -0.010 0.000 1.108 76 Q HN 0.617 nan 8.270 nan 0.000 0.522 77 G N -0.007 108.599 108.800 -0.323 0.000 2.660 77 G HA2 0.649 4.611 3.960 0.004 0.000 0.294 77 G HA3 0.649 4.611 3.960 0.004 0.000 0.294 77 G C -1.680 172.873 174.900 -0.578 0.000 1.369 77 G CA -0.459 44.531 45.100 -0.184 0.000 0.912 77 G HN 0.021 nan 8.290 nan 0.000 0.479 78 F N 0.189 120.142 119.950 0.005 0.000 2.574 78 F HA 0.669 5.198 4.527 0.003 0.000 0.313 78 F C 0.309 176.083 175.800 -0.043 0.000 1.130 78 F CA -0.807 57.191 58.000 -0.004 0.000 0.936 78 F CB 2.755 41.762 39.000 0.012 0.000 1.219 78 F HN 0.686 nan 8.300 nan 0.000 0.445 79 A N 4.689 127.548 122.820 0.065 0.000 2.271 79 A HA 0.811 5.134 4.320 0.004 0.000 0.317 79 A C -1.118 176.494 177.584 0.047 0.000 1.245 79 A CA -0.591 51.430 52.037 -0.027 0.000 0.857 79 A CB 0.559 19.436 19.000 -0.205 0.000 1.175 79 A HN 0.750 nan 8.150 nan 0.000 0.512 80 L N 4.248 125.507 121.223 0.059 0.000 2.277 80 L HA 0.411 4.753 4.340 0.004 0.000 0.284 80 L C -0.783 176.153 176.870 0.111 0.000 1.028 80 L CA -0.632 54.262 54.840 0.090 0.000 0.835 80 L CB 0.972 43.086 42.059 0.091 0.000 1.215 80 L HN 0.412 nan 8.230 nan 0.000 0.425 81 V N 3.696 123.665 119.914 0.092 0.000 2.483 81 V HA 0.467 4.589 4.120 0.004 0.000 0.295 81 V C -0.401 175.792 176.094 0.165 0.000 1.035 81 V CA -0.673 61.663 62.300 0.059 0.000 0.896 81 V CB 1.406 33.224 31.823 -0.007 0.000 0.986 81 V HN 0.617 nan 8.190 nan 0.000 0.447 82 Y N 1.245 121.588 120.300 0.072 0.000 2.633 82 Y HA 0.813 5.364 4.550 0.002 0.000 0.339 82 Y C -0.032 175.918 175.900 0.083 0.000 1.045 82 Y CA -1.255 56.906 58.100 0.100 0.000 1.098 82 Y CB 1.821 40.392 38.460 0.184 0.000 1.296 82 Y HN 0.473 nan 8.280 nan 0.000 0.494 83 S N 1.202 117.018 115.700 0.193 0.000 2.429 83 S HA 0.382 4.855 4.470 0.004 0.000 0.302 83 S C 0.343 175.076 174.600 0.221 0.000 1.115 83 S CA -0.803 57.450 58.200 0.088 0.000 1.095 83 S CB -0.159 63.090 63.200 0.081 0.000 0.987 83 S HN 0.698 nan 8.310 nan 0.000 0.474 84 I N 4.087 124.719 120.570 0.104 0.000 3.334 84 I HA -0.014 4.158 4.170 0.004 0.000 0.282 84 I C 2.026 178.207 176.117 0.106 0.000 1.313 84 I CA 0.623 62.032 61.300 0.182 0.000 1.396 84 I CB -0.772 37.296 38.000 0.113 0.000 1.054 84 I HN 0.743 nan 8.210 nan 0.000 0.495 85 T N -1.929 112.675 114.554 0.082 0.000 3.107 85 T HA 0.482 4.835 4.350 0.004 0.000 0.249 85 T C 0.620 175.362 174.700 0.069 0.000 1.096 85 T CA 0.075 62.210 62.100 0.058 0.000 1.012 85 T CB 0.126 69.016 68.868 0.037 0.000 0.977 85 T HN 0.258 nan 8.240 nan 0.000 0.527 86 A N 2.112 124.998 122.820 0.110 0.000 2.569 86 A HA 0.510 4.833 4.320 0.004 0.000 0.282 86 A C 1.145 178.811 177.584 0.137 0.000 1.165 86 A CA -0.536 51.565 52.037 0.107 0.000 0.747 86 A CB 0.989 20.048 19.000 0.100 0.000 1.215 86 A HN 0.328 nan 8.150 nan 0.000 0.431 87 Q N 2.295 122.146 119.800 0.085 0.000 2.190 87 Q HA -0.415 3.928 4.340 0.004 0.000 0.220 87 Q C 1.894 177.975 176.000 0.134 0.000 1.080 87 Q CA 2.942 58.795 55.803 0.082 0.000 0.946 87 Q CB -1.468 27.300 28.738 0.049 0.000 1.070 87 Q HN 1.175 nan 8.270 nan 0.000 0.468 88 S N 0.684 116.441 115.700 0.095 0.000 2.368 88 S HA -0.225 4.247 4.470 0.004 0.000 0.226 88 S C 2.078 176.731 174.600 0.088 0.000 1.044 88 S CA 2.109 60.356 58.200 0.077 0.000 1.062 88 S CB -1.395 61.837 63.200 0.053 0.000 0.931 88 S HN 0.616 nan 8.310 nan 0.000 0.440 89 T N 1.616 116.243 114.554 0.122 0.000 2.833 89 T HA -0.016 4.336 4.350 0.004 0.000 0.269 89 T C 1.299 176.091 174.700 0.153 0.000 1.054 89 T CA 1.385 63.570 62.100 0.142 0.000 1.135 89 T CB -0.565 68.422 68.868 0.197 0.000 0.869 89 T HN 0.477 nan 8.240 nan 0.000 0.466 90 F N 3.141 123.081 119.950 -0.017 0.000 2.113 90 F HA -0.074 4.457 4.527 0.007 0.000 0.297 90 F C 1.932 177.648 175.800 -0.140 0.000 1.103 90 F CA 1.077 58.948 58.000 -0.214 0.000 1.248 90 F CB -0.428 38.364 39.000 -0.347 0.000 0.999 90 F HN 0.023 nan 8.300 nan 0.000 0.475 91 N N 0.578 119.239 118.700 -0.066 0.000 2.364 91 N HA -0.156 4.587 4.740 0.004 0.000 0.183 91 N C 1.006 176.433 175.510 -0.138 0.000 1.022 91 N CA 1.296 54.266 53.050 -0.133 0.000 0.883 91 N CB -0.687 37.808 38.487 0.013 0.000 0.965 91 N HN 0.395 nan 8.380 nan 0.000 0.438 92 D N 0.253 120.602 120.400 -0.085 0.000 2.378 92 D HA 0.024 4.666 4.640 0.004 0.000 0.227 92 D C 1.717 177.965 176.300 -0.088 0.000 1.012 92 D CA 0.162 54.126 54.000 -0.060 0.000 0.905 92 D CB 0.149 40.943 40.800 -0.011 0.000 0.895 92 D HN 0.313 nan 8.370 nan 0.000 0.532 93 L N 0.197 121.321 121.223 -0.166 0.000 2.298 93 L HA -0.083 4.260 4.340 0.004 0.000 0.209 93 L C 2.456 179.239 176.870 -0.144 0.000 1.084 93 L CA 0.284 55.033 54.840 -0.152 0.000 0.816 93 L CB -0.107 41.819 42.059 -0.223 0.000 0.967 93 L HN -0.039 nan 8.230 nan 0.000 0.460 94 Q N -0.139 119.555 119.800 -0.176 0.000 2.077 94 Q HA -0.260 4.083 4.340 0.004 0.000 0.206 94 Q C 1.369 177.312 176.000 -0.095 0.000 0.989 94 Q CA 1.986 57.708 55.803 -0.136 0.000 0.853 94 Q CB -0.473 28.185 28.738 -0.133 0.000 0.907 94 Q HN 0.360 nan 8.270 nan 0.000 0.418 95 D N 0.782 121.133 120.400 -0.082 0.000 2.144 95 D HA -0.087 4.555 4.640 0.004 0.000 0.199 95 D C 2.065 178.328 176.300 -0.061 0.000 0.984 95 D CA 0.982 54.944 54.000 -0.063 0.000 0.834 95 D CB -0.046 40.722 40.800 -0.052 0.000 0.955 95 D HN 0.248 nan 8.370 nan 0.000 0.465 96 L N 0.484 121.673 121.223 -0.057 0.000 2.017 96 L HA -0.134 4.209 4.340 0.004 0.000 0.208 96 L C 2.690 179.508 176.870 -0.086 0.000 1.073 96 L CA 0.929 55.738 54.840 -0.052 0.000 0.745 96 L CB -0.316 41.730 42.059 -0.022 0.000 0.894 96 L HN -0.062 nan 8.230 nan 0.000 0.432 97 R N 0.339 120.788 120.500 -0.085 0.000 2.096 97 R HA -0.225 4.117 4.340 0.004 0.000 0.240 97 R C 2.161 178.393 176.300 -0.114 0.000 1.139 97 R CA 2.018 58.056 56.100 -0.104 0.000 0.952 97 R CB -0.139 30.113 30.300 -0.080 0.000 0.854 97 R HN 0.459 nan 8.270 nan 0.000 0.436 98 E N -0.331 119.816 120.200 -0.090 0.000 2.072 98 E HA -0.251 4.101 4.350 0.004 0.000 0.191 98 E C 2.044 178.594 176.600 -0.083 0.000 0.985 98 E CA 1.134 57.487 56.400 -0.079 0.000 0.801 98 E CB -0.099 29.564 29.700 -0.062 0.000 0.750 98 E HN 0.279 nan 8.360 nan 0.000 0.452 99 Q N 1.299 121.050 119.800 -0.082 0.000 2.170 99 Q HA -0.139 4.203 4.340 0.004 0.000 0.203 99 Q C 1.884 177.820 176.000 -0.106 0.000 0.976 99 Q CA 1.178 56.937 55.803 -0.074 0.000 0.858 99 Q CB -0.223 28.483 28.738 -0.054 0.000 0.907 99 Q HN 0.311 nan 8.270 nan 0.000 0.433 100 I N -0.107 120.356 120.570 -0.178 0.000 2.127 100 I HA -0.256 3.917 4.170 0.004 0.000 0.241 100 I C 0.586 176.583 176.117 -0.200 0.000 1.075 100 I CA 0.754 61.874 61.300 -0.299 0.000 1.334 100 I CB -0.233 37.429 38.000 -0.564 0.000 1.040 100 I HN 0.113 nan 8.210 nan 0.000 0.405 101 L N 1.926 123.057 121.223 -0.153 0.000 2.536 101 L HA 0.101 4.444 4.340 0.004 0.000 0.282 101 L C 1.121 177.952 176.870 -0.065 0.000 1.174 101 L CA 0.609 55.393 54.840 -0.093 0.000 0.989 101 L CB -0.145 41.869 42.059 -0.076 0.000 1.311 101 L HN 0.338 nan 8.230 nan 0.000 0.455 102 R N 0.832 121.302 120.500 -0.051 0.000 1.667 102 R HA -0.054 4.288 4.340 0.004 0.000 0.031 102 R C 1.112 177.400 176.300 -0.019 0.000 0.819 102 R CA 0.221 56.302 56.100 -0.033 0.000 3.436 102 R CB -0.016 30.262 30.300 -0.035 0.000 0.822 102 R HN 0.314 nan 8.270 nan 0.000 0.571 103 V N 2.764 122.666 119.914 -0.020 0.000 2.446 103 V HA -0.091 4.032 4.120 0.004 0.000 0.244 103 V C 1.620 177.722 176.094 0.014 0.000 1.039 103 V CA 2.038 64.339 62.300 0.002 0.000 1.045 103 V CB -0.113 31.718 31.823 0.014 0.000 0.681 103 V HN 0.299 nan 8.190 nan 0.000 0.459 104 K N -0.809 119.598 120.400 0.011 0.000 2.374 104 K HA 0.176 4.499 4.320 0.004 0.000 0.196 104 K C -0.201 176.406 176.600 0.012 0.000 1.023 104 K CA 0.145 56.447 56.287 0.024 0.000 1.103 104 K CB 0.239 32.767 32.500 0.047 0.000 0.848 104 K HN 0.169 nan 8.250 nan 0.000 0.528 105 D N 2.054 122.455 120.400 0.000 0.000 2.746 105 D HA -0.104 4.539 4.640 0.004 0.000 0.241 105 D C -0.751 175.547 176.300 -0.002 0.000 1.140 105 D CA 1.244 55.243 54.000 -0.003 0.000 0.707 105 D CB -0.945 39.856 40.800 0.002 0.000 1.034 105 D HN 0.517 nan 8.370 nan 0.000 0.423 106 T N -2.037 112.512 114.554 -0.008 0.000 2.676 106 T HA 0.566 4.918 4.350 0.004 0.000 0.269 106 T C 0.897 175.591 174.700 -0.011 0.000 0.952 106 T CA -0.712 61.385 62.100 -0.004 0.000 1.040 106 T CB 1.748 70.618 68.868 0.004 0.000 1.352 106 T HN -0.124 nan 8.240 nan 0.000 0.554 107 D N -0.477 119.919 120.400 -0.007 0.000 2.753 107 D HA 0.174 4.816 4.640 0.004 0.000 0.291 107 D C -0.527 175.768 176.300 -0.008 0.000 1.075 107 D CA 0.181 54.176 54.000 -0.008 0.000 0.946 107 D CB 0.568 41.366 40.800 -0.002 0.000 1.376 107 D HN 0.318 nan 8.370 nan 0.000 0.482 108 D N 0.637 121.038 120.400 0.002 0.000 2.481 108 D HA 0.491 5.134 4.640 0.004 0.000 0.244 108 D C -0.892 175.423 176.300 0.024 0.000 1.057 108 D CA -0.493 53.513 54.000 0.010 0.000 0.848 108 D CB 3.228 44.039 40.800 0.018 0.000 1.388 108 D HN -0.245 nan 8.370 nan 0.000 0.475 109 V N 2.500 122.433 119.914 0.032 0.000 2.733 109 V HA 0.390 4.512 4.120 0.004 0.000 0.306 109 V C -2.396 173.768 176.094 0.117 0.000 1.084 109 V CA -1.608 60.741 62.300 0.082 0.000 0.905 109 V CB 1.896 33.746 31.823 0.044 0.000 1.010 109 V HN 0.416 nan 8.190 nan 0.000 0.424 110 P HA 0.395 nan 4.420 nan 0.000 0.267 110 P C -0.660 176.752 177.300 0.186 0.000 1.205 110 P CA 0.038 63.221 63.100 0.138 0.000 0.765 110 P CB 0.574 32.346 31.700 0.120 0.000 0.828 111 M N 2.231 121.909 119.600 0.131 0.000 2.682 111 M HA 0.629 5.112 4.480 0.004 0.000 0.272 111 M C -1.926 174.419 176.300 0.075 0.000 1.232 111 M CA -1.185 54.195 55.300 0.135 0.000 0.849 111 M CB 2.372 35.074 32.600 0.169 0.000 1.695 111 M HN 0.214 nan 8.290 nan 0.000 0.481 112 I N 1.779 122.379 120.570 0.050 0.000 2.686 112 I HA 0.650 4.823 4.170 0.004 0.000 0.295 112 I C -2.165 173.982 176.117 0.049 0.000 1.114 112 I CA -1.105 60.212 61.300 0.028 0.000 1.038 112 I CB 2.371 40.342 38.000 -0.048 0.000 1.238 112 I HN 0.864 nan 8.210 nan 0.000 0.420 113 L N 7.968 129.260 121.223 0.115 0.000 2.275 113 L HA 0.628 4.971 4.340 0.004 0.000 0.288 113 L C -1.245 175.691 176.870 0.110 0.000 1.046 113 L CA -0.213 54.750 54.840 0.206 0.000 0.805 113 L CB 1.490 43.773 42.059 0.373 0.000 1.193 113 L HN 0.417 nan 8.230 nan 0.000 0.426 114 V N 4.453 124.391 119.914 0.040 0.000 2.407 114 V HA 0.527 4.650 4.120 0.004 0.000 0.291 114 V C 0.571 176.411 176.094 -0.423 0.000 1.018 114 V CA -0.503 61.669 62.300 -0.213 0.000 0.842 114 V CB 1.404 33.097 31.823 -0.216 0.000 0.996 114 V HN 0.875 nan 8.190 nan 0.000 0.426 115 G N 3.047 111.470 108.800 -0.628 0.000 2.857 115 G HA2 0.271 4.234 3.960 0.004 0.000 0.326 115 G HA3 0.271 4.234 3.960 0.004 0.000 0.326 115 G C -0.130 174.442 174.900 -0.546 0.000 0.950 115 G CA -0.295 44.221 45.100 -0.974 0.000 1.400 115 G HN 0.639 nan 8.290 nan 0.000 0.473 116 N N 1.121 119.541 118.700 -0.467 0.000 2.445 116 N HA 0.243 4.986 4.740 0.004 0.000 0.264 116 N C 0.909 176.321 175.510 -0.164 0.000 1.227 116 N CA -0.244 52.660 53.050 -0.244 0.000 0.963 116 N CB 0.400 38.783 38.487 -0.172 0.000 1.188 116 N HN 0.471 nan 8.380 nan 0.000 0.491 117 K N -0.423 119.917 120.400 -0.100 0.000 3.423 117 K HA -0.211 4.112 4.320 0.004 0.000 0.306 117 K C 1.109 177.679 176.600 -0.049 0.000 1.331 117 K CA 0.808 57.061 56.287 -0.058 0.000 0.905 117 K CB -2.681 29.798 32.500 -0.035 0.000 1.332 117 K HN 0.736 nan 8.250 nan 0.000 0.473 118 C N 0.482 119.742 119.300 -0.067 0.000 2.409 118 C HA -0.142 4.320 4.460 0.004 0.000 0.284 118 C C 2.290 177.265 174.990 -0.025 0.000 1.354 118 C CA 1.186 60.176 59.018 -0.045 0.000 1.787 118 C CB -0.637 27.066 27.740 -0.060 0.000 1.900 118 C HN 0.608 nan 8.230 nan 0.000 0.520 119 D N 2.492 122.876 120.400 -0.026 0.000 2.178 119 D HA -0.124 4.519 4.640 0.004 0.000 0.202 119 D C 1.004 177.297 176.300 -0.011 0.000 0.974 119 D CA 0.919 54.908 54.000 -0.018 0.000 0.841 119 D CB -0.607 40.181 40.800 -0.019 0.000 0.953 119 D HN 0.756 nan 8.370 nan 0.000 0.478 120 L N -1.045 120.171 121.223 -0.010 0.000 2.270 120 L HA 0.465 4.808 4.340 0.004 0.000 0.286 120 L C 0.388 177.258 176.870 -0.000 0.000 1.059 120 L CA -0.535 54.302 54.840 -0.005 0.000 0.839 120 L CB 1.192 43.248 42.059 -0.004 0.000 1.221 120 L HN -0.278 nan 8.230 nan 0.000 0.431 121 E N 1.284 121.484 120.200 0.001 0.000 2.511 121 E HA -0.061 4.292 4.350 0.004 0.000 0.209 121 E C 0.377 176.979 176.600 0.004 0.000 0.986 121 E CA 0.296 56.698 56.400 0.004 0.000 0.974 121 E CB 0.527 30.230 29.700 0.004 0.000 1.030 121 E HN 0.909 nan 8.360 nan 0.000 0.490 122 D N 0.750 121.151 120.400 0.002 0.000 2.355 122 D HA -0.100 4.543 4.640 0.004 0.000 0.218 122 D C 1.037 177.339 176.300 0.003 0.000 1.004 122 D CA 0.520 54.522 54.000 0.002 0.000 0.880 122 D CB 0.010 40.810 40.800 0.001 0.000 0.911 122 D HN 0.153 nan 8.370 nan 0.000 0.528 123 E N -0.456 119.747 120.200 0.005 0.000 2.562 123 E HA 0.118 4.471 4.350 0.004 0.000 0.214 123 E C 0.336 176.943 176.600 0.012 0.000 0.979 123 E CA -0.511 55.894 56.400 0.008 0.000 1.002 123 E CB 0.952 30.658 29.700 0.009 0.000 1.048 123 E HN 0.068 nan 8.360 nan 0.000 0.488 124 R N 1.482 121.989 120.500 0.012 0.000 2.489 124 R HA 0.041 4.384 4.340 0.004 0.000 0.287 124 R C 0.945 177.251 176.300 0.011 0.000 1.053 124 R CA 0.212 56.322 56.100 0.016 0.000 1.036 124 R CB 0.775 31.084 30.300 0.015 0.000 0.966 124 R HN 0.052 nan 8.270 nan 0.000 0.432 125 V N 1.206 121.129 119.914 0.014 0.000 3.480 125 V HA 0.227 4.349 4.120 0.004 0.000 0.263 125 V C 0.054 176.130 176.094 -0.030 0.000 1.442 125 V CA -0.211 62.087 62.300 -0.004 0.000 1.053 125 V CB 0.807 32.631 31.823 0.002 0.000 0.846 125 V HN 0.270 nan 8.190 nan 0.000 0.440 126 V N 2.110 122.013 119.914 -0.017 0.000 2.532 126 V HA 0.855 4.977 4.120 0.004 0.000 0.295 126 V C 0.945 177.020 176.094 -0.031 0.000 1.041 126 V CA 0.327 62.578 62.300 -0.082 0.000 0.926 126 V CB 1.074 32.860 31.823 -0.062 0.000 0.992 126 V HN 0.480 nan 8.190 nan 0.000 0.457 127 G N 2.017 110.766 108.800 -0.084 0.000 2.462 127 G HA2 0.405 4.367 3.960 0.004 0.000 0.319 127 G HA3 0.405 4.367 3.960 0.004 0.000 0.319 127 G C 0.487 175.395 174.900 0.013 0.000 1.171 127 G CA -0.589 44.494 45.100 -0.029 0.000 0.920 127 G HN 0.706 nan 8.290 nan 0.000 0.499 128 K N -0.036 120.404 120.400 0.067 0.000 2.063 128 K HA -0.130 4.192 4.320 0.004 0.000 0.208 128 K C 2.117 178.696 176.600 -0.035 0.000 1.048 128 K CA 1.496 57.864 56.287 0.136 0.000 0.928 128 K CB -0.016 32.575 32.500 0.152 0.000 0.713 128 K HN 0.625 nan 8.250 nan 0.000 0.442 129 E N 1.245 121.407 120.200 -0.062 0.000 2.048 129 E HA -0.272 4.081 4.350 0.004 0.000 0.202 129 E C 2.229 178.727 176.600 -0.170 0.000 1.021 129 E CA 1.651 57.985 56.400 -0.109 0.000 0.825 129 E CB -0.169 29.485 29.700 -0.077 0.000 0.756 129 E HN 0.402 nan 8.360 nan 0.000 0.454 130 Q N -0.351 119.330 119.800 -0.197 0.000 2.096 130 Q HA -0.145 4.197 4.340 0.004 0.000 0.204 130 Q C 2.352 178.223 176.000 -0.215 0.000 0.982 130 Q CA 1.376 57.016 55.803 -0.272 0.000 0.850 130 Q CB -0.341 28.067 28.738 -0.551 0.000 0.901 130 Q HN 0.344 nan 8.270 nan 0.000 0.422 131 G N 0.590 109.242 108.800 -0.247 0.000 2.408 131 G HA2 -0.247 3.716 3.960 0.004 0.000 0.217 131 G HA3 -0.247 3.716 3.960 0.004 0.000 0.217 131 G C 1.274 175.698 174.900 -0.794 0.000 1.150 131 G CA 0.401 45.364 45.100 -0.230 0.000 0.776 131 G HN 0.261 nan 8.290 nan 0.000 0.542 132 Q N 0.211 119.490 119.800 -0.869 0.000 2.046 132 Q HA -0.094 4.249 4.340 0.004 0.000 0.200 132 Q C 2.580 178.408 176.000 -0.287 0.000 0.975 132 Q CA 1.153 56.569 55.803 -0.645 0.000 0.836 132 Q CB -0.120 28.391 28.738 -0.379 0.000 0.896 132 Q HN 0.341 nan 8.270 nan 0.000 0.428 133 N N 0.443 119.031 118.700 -0.187 0.000 2.036 133 N HA -0.143 4.600 4.740 0.004 0.000 0.195 133 N C 1.035 176.510 175.510 -0.058 0.000 1.037 133 N CA 0.641 53.638 53.050 -0.089 0.000 0.855 133 N CB -0.596 37.860 38.487 -0.053 0.000 1.033 133 N HN 0.139 nan 8.380 nan 0.000 0.423 143 F N 2.952 122.921 119.950 0.032 0.000 2.556 143 F HA 0.861 5.389 4.527 0.001 0.000 0.314 143 F C -1.886 173.930 175.800 0.025 0.000 1.106 143 F CA -1.278 56.749 58.000 0.046 0.000 0.911 143 F CB 1.738 40.780 39.000 0.070 0.000 1.190 143 F HN 0.531 nan 8.300 nan 0.000 0.448 144 L N 4.853 125.526 121.223 -0.915 0.000 2.464 144 L HA 0.406 4.749 4.340 0.004 0.000 0.266 144 L C -1.022 175.308 176.870 -0.900 0.000 0.965 144 L CA -0.612 53.819 54.840 -0.683 0.000 0.833 144 L CB 2.252 44.100 42.059 -0.352 0.000 1.296 144 L HN 0.604 nan 8.230 nan 0.000 0.405 145 E N 2.107 121.951 120.200 -0.593 0.000 2.046 145 E HA 0.467 4.820 4.350 0.004 0.000 0.279 145 E C -0.625 175.833 176.600 -0.236 0.000 0.989 145 E CA -0.143 56.032 56.400 -0.376 0.000 0.798 145 E CB 1.335 30.937 29.700 -0.165 0.000 1.086 145 E HN 0.613 nan 8.360 nan 0.000 0.399 146 S N 1.913 117.472 115.700 -0.235 0.000 2.726 146 S HA 0.650 5.122 4.470 0.004 0.000 0.308 146 S C -0.365 174.164 174.600 -0.119 0.000 1.115 146 S CA -0.772 57.331 58.200 -0.160 0.000 0.965 146 S CB 2.158 65.258 63.200 -0.165 0.000 1.145 146 S HN 0.202 nan 8.310 nan 0.000 0.532 147 S N -0.662 114.990 115.700 -0.079 0.000 2.689 147 S HA 0.617 5.089 4.470 0.004 0.000 0.274 147 S C 0.476 175.056 174.600 -0.032 0.000 1.176 147 S CA -0.129 58.038 58.200 -0.054 0.000 1.014 147 S CB 0.903 64.078 63.200 -0.042 0.000 1.071 147 S HN 1.212 nan 8.310 nan 0.000 0.478 148 A N 5.111 127.917 122.820 -0.024 0.000 1.897 148 A HA 0.064 4.387 4.320 0.004 0.000 0.215 148 A C 1.903 179.487 177.584 -0.001 0.000 1.181 148 A CA 1.147 53.183 52.037 -0.002 0.000 0.620 148 A CB -0.324 18.679 19.000 0.005 0.000 0.821 148 A HN 0.795 nan 8.150 nan 0.000 0.443 149 K N -0.334 120.060 120.400 -0.009 0.000 2.031 149 K HA 0.013 4.335 4.320 0.004 0.000 0.205 149 K C 1.892 178.485 176.600 -0.012 0.000 1.049 149 K CA 1.344 57.625 56.287 -0.010 0.000 0.939 149 K CB -0.151 32.340 32.500 -0.015 0.000 0.717 149 K HN 0.314 nan 8.250 nan 0.000 0.438 150 S N 0.911 116.602 115.700 -0.015 0.000 2.607 150 S HA -0.017 4.455 4.470 0.004 0.000 0.224 150 S C 0.073 174.668 174.600 -0.008 0.000 0.969 150 S CA 0.207 58.399 58.200 -0.014 0.000 0.927 150 S CB -0.223 62.967 63.200 -0.017 0.000 0.772 150 S HN 0.248 nan 8.310 nan 0.000 0.533 151 K N 1.320 121.718 120.400 -0.003 0.000 3.540 151 K HA -0.201 4.121 4.320 0.004 0.000 0.274 151 K C -1.045 175.556 176.600 0.003 0.000 0.890 151 K CA 0.398 56.689 56.287 0.006 0.000 0.701 151 K CB -1.600 30.907 32.500 0.012 0.000 1.523 151 K HN 0.378 nan 8.250 nan 0.000 0.450 152 I N 1.947 122.512 120.570 -0.010 0.000 2.339 152 I HA 0.159 4.332 4.170 0.004 0.000 0.290 152 I C 0.623 176.723 176.117 -0.028 0.000 0.994 152 I CA -0.820 60.470 61.300 -0.017 0.000 1.191 152 I CB 1.408 39.391 38.000 -0.029 0.000 1.343 152 I HN 0.463 nan 8.210 nan 0.000 0.458 153 N N 3.421 122.110 118.700 -0.017 0.000 2.741 153 N HA -0.152 4.591 4.740 0.004 0.000 0.251 153 N C 0.989 176.479 175.510 -0.033 0.000 1.112 153 N CA 0.633 53.663 53.050 -0.032 0.000 0.750 153 N CB -0.709 37.731 38.487 -0.078 0.000 1.119 153 N HN 0.421 nan 8.380 nan 0.000 0.561 154 V N 0.579 120.502 119.914 0.015 0.000 2.270 154 V HA -0.170 3.953 4.120 0.004 0.000 0.245 154 V C 2.132 178.313 176.094 0.145 0.000 1.043 154 V CA 1.864 64.213 62.300 0.081 0.000 1.014 154 V CB -0.208 31.687 31.823 0.120 0.000 0.645 154 V HN 0.451 nan 8.190 nan 0.000 0.447 155 N N -0.205 118.551 118.700 0.094 0.000 2.188 155 N HA -0.180 4.563 4.740 0.004 0.000 0.184 155 N C 1.918 177.247 175.510 -0.301 0.000 1.018 155 N CA 1.226 54.241 53.050 -0.057 0.000 0.858 155 N CB -0.056 38.344 38.487 -0.145 0.000 0.989 155 N HN 0.456 nan 8.380 nan 0.000 0.426 156 E N 1.914 122.075 120.200 -0.064 0.000 2.049 156 E HA -0.121 4.231 4.350 0.004 0.000 0.198 156 E C 1.947 178.505 176.600 -0.071 0.000 1.007 156 E CA 0.935 57.356 56.400 0.036 0.000 0.809 156 E CB -0.464 29.260 29.700 0.039 0.000 0.749 156 E HN 0.262 nan 8.360 nan 0.000 0.450 157 I N -0.426 120.021 120.570 -0.205 0.000 2.130 157 I HA -0.365 3.807 4.170 0.004 0.000 0.241 157 I C 1.975 177.789 176.117 -0.505 0.000 1.023 157 I CA 1.918 62.960 61.300 -0.430 0.000 1.293 157 I CB -0.431 37.139 38.000 -0.715 0.000 1.001 157 I HN 0.131 nan 8.210 nan 0.000 0.407 158 F N -1.517 118.212 119.950 -0.367 0.000 2.710 158 F HA -0.007 4.523 4.527 0.005 0.000 0.298 158 F C 2.075 177.765 175.800 -0.183 0.000 1.137 158 F CA 0.465 58.206 58.000 -0.432 0.000 1.444 158 F CB -0.528 37.880 39.000 -0.986 0.000 1.111 158 F HN 0.036 nan 8.300 nan 0.000 0.580 159 Y N 0.373 120.693 120.300 0.033 0.000 2.176 159 Y HA -0.197 4.355 4.550 0.003 0.000 0.291 159 Y C 2.079 177.975 175.900 -0.007 0.000 1.122 159 Y CA 0.427 58.544 58.100 0.029 0.000 1.128 159 Y CB -0.304 38.184 38.460 0.046 0.000 1.005 159 Y HN -0.081 nan 8.280 nan 0.000 0.509 160 D N 0.551 121.037 120.400 0.143 0.000 2.191 160 D HA -0.224 4.419 4.640 0.004 0.000 0.195 160 D C 1.914 178.241 176.300 0.046 0.000 1.003 160 D CA 1.418 55.455 54.000 0.061 0.000 0.867 160 D CB -0.321 40.484 40.800 0.009 0.000 0.926 160 D HN 0.270 nan 8.370 nan 0.000 0.450 161 L N -0.306 120.932 121.223 0.024 0.000 2.240 161 L HA -0.057 4.285 4.340 0.004 0.000 0.211 161 L C 2.040 178.956 176.870 0.078 0.000 1.106 161 L CA 0.303 55.161 54.840 0.031 0.000 0.793 161 L CB 0.066 42.115 42.059 -0.016 0.000 0.927 161 L HN 0.027 nan 8.230 nan 0.000 0.446 162 V N -0.814 119.146 119.914 0.078 0.000 2.591 162 V HA -0.143 3.980 4.120 0.004 0.000 0.249 162 V C 2.389 178.537 176.094 0.090 0.000 1.053 162 V CA 1.160 63.502 62.300 0.070 0.000 1.068 162 V CB -0.598 31.181 31.823 -0.072 0.000 0.689 162 V HN 0.379 nan 8.190 nan 0.000 0.462 163 R N -0.199 120.344 120.500 0.071 0.000 2.115 163 R HA -0.026 4.316 4.340 0.004 0.000 0.230 163 R C 1.305 177.646 176.300 0.069 0.000 1.111 163 R CA 0.758 56.894 56.100 0.060 0.000 0.976 163 R CB -0.083 30.245 30.300 0.047 0.000 0.870 163 R HN 0.610 nan 8.270 nan 0.000 0.445 164 Q N 0.000 119.844 119.800 0.074 0.000 2.315 164 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 164 Q CA 0.000 55.848 55.803 0.074 0.000 1.022 164 Q CB 0.000 28.780 28.738 0.070 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481