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 3m7o_1_B DATA FIRST_RESID 26 DATA SEQUENCE GWPKHTAcNS GGLEVVYQSc DPLQDFGLSI DQcSKQIQSN LNIRFGIILR DATA SEQUENCE QDIRKLFLDI TLMAKGSSIL NYSYPLcXXX XXXFSFcGRR KGEQIYYAGP DATA SEQUENCE VNNPGLDVPQ GEYQLLLELY NENRATVAcA NATVTSS 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 26 G C 0.000 174.756 174.900 -0.240 0.000 0.946 26 G CA 0.000 44.955 45.100 -0.242 0.000 0.502 27 W N 1.430 122.717 121.300 -0.022 0.000 2.137 27 W HA 0.429 5.089 4.660 0.000 0.000 0.344 27 W C -1.483 174.953 176.519 -0.139 0.000 1.286 27 W CA -1.057 56.260 57.345 -0.047 0.000 1.240 27 W CB 0.276 29.732 29.460 -0.007 0.000 1.141 27 W HN 0.278 nan 8.180 nan 0.000 0.579 28 P HA 0.027 nan 4.420 nan 0.000 0.269 28 P C -0.690 176.294 177.300 -0.525 0.000 1.209 28 P CA -0.044 62.935 63.100 -0.200 0.000 0.776 28 P CB 0.610 32.199 31.700 -0.185 0.000 0.876 29 K N 1.913 122.057 120.400 -0.426 0.000 2.295 29 K HA 0.213 4.533 4.320 0.000 0.000 0.270 29 K C 0.307 176.469 176.600 -0.729 0.000 1.011 29 K CA -0.117 55.878 56.287 -0.486 0.000 0.953 29 K CB 0.243 32.598 32.500 -0.242 0.000 0.956 29 K HN 0.589 nan 8.250 nan 0.000 0.477 30 H N 0.359 119.118 119.070 -0.518 0.000 2.768 30 H HA 0.193 4.750 4.556 0.000 0.000 0.371 30 H C -0.651 174.472 175.328 -0.342 0.000 1.151 30 H CA -0.693 55.063 56.048 -0.487 0.000 1.165 30 H CB 2.002 31.333 29.762 -0.718 0.000 1.722 30 H HN 0.447 nan 8.280 nan 0.000 0.543 31 T N 1.885 116.445 114.554 0.011 0.000 2.728 31 T HA 0.271 4.622 4.350 0.000 0.000 0.296 31 T C 1.317 176.114 174.700 0.162 0.000 0.940 31 T CA -0.207 61.934 62.100 0.070 0.000 1.013 31 T CB 1.044 69.944 68.868 0.054 0.000 0.912 31 T HN 0.718 nan 8.240 nan 0.000 0.484 32 A N 2.851 125.823 122.820 0.253 0.000 1.929 32 A HA 0.230 4.550 4.320 0.000 0.000 0.216 32 A C 1.276 178.954 177.584 0.157 0.000 1.176 32 A CA 0.672 52.869 52.037 0.267 0.000 0.628 32 A CB -0.427 18.750 19.000 0.297 0.000 0.816 32 A HN 1.005 nan 8.150 nan 0.000 0.444 33 c N -3.381 115.293 118.600 0.124 0.000 3.303 33 c HA 0.745 5.315 4.570 0.000 0.000 0.340 33 c C -1.313 172.820 174.090 0.071 0.000 1.274 33 c CA -1.093 55.288 56.329 0.086 0.000 1.234 33 c CB 1.243 43.797 42.510 0.073 0.000 1.532 33 c HN 0.345 nan 8.230 nan 0.000 0.483 34 N N 0.941 119.674 118.700 0.055 0.000 2.629 34 N HA 0.644 5.384 4.740 0.000 0.000 0.277 34 N C -1.362 174.170 175.510 0.037 0.000 1.188 34 N CA 0.638 53.715 53.050 0.045 0.000 0.835 34 N CB 1.820 40.331 38.487 0.041 0.000 1.420 34 N HN 1.264 nan 8.380 nan 0.000 0.542 35 S N 1.181 116.902 115.700 0.034 0.000 2.565 35 S HA 0.546 5.016 4.470 0.000 0.000 0.274 35 S C 0.349 174.964 174.600 0.025 0.000 1.144 35 S CA 0.305 58.522 58.200 0.028 0.000 0.849 35 S CB 0.354 63.570 63.200 0.027 0.000 1.103 35 S HN 1.140 nan 8.310 nan 0.000 0.455 36 G N 1.482 110.295 108.800 0.021 0.000 2.258 36 G HA2 0.093 4.053 3.960 0.000 0.000 0.274 36 G HA3 0.093 4.053 3.960 0.000 0.000 0.274 36 G C 1.510 176.422 174.900 0.021 0.000 1.021 36 G CA 1.257 46.368 45.100 0.018 0.000 0.798 36 G HN 2.346 nan 8.290 nan 0.000 0.507 37 G N -2.421 106.393 108.800 0.024 0.000 2.141 37 G HA2 0.003 3.963 3.960 0.000 0.000 0.242 37 G HA3 0.003 3.963 3.960 0.000 0.000 0.242 37 G C 0.172 175.094 174.900 0.037 0.000 0.982 37 G CA 0.635 45.752 45.100 0.028 0.000 0.662 37 G HN 1.727 nan 8.290 nan 0.000 0.527 38 L N 0.717 121.963 121.223 0.037 0.000 2.349 38 L HA 0.786 5.126 4.340 0.000 0.000 0.278 38 L C -0.249 176.651 176.870 0.050 0.000 0.996 38 L CA -0.875 53.993 54.840 0.047 0.000 0.825 38 L CB 1.723 43.805 42.059 0.038 0.000 1.243 38 L HN 0.250 nan 8.230 nan 0.000 0.412 39 E N 3.810 124.046 120.200 0.060 0.000 2.171 39 E HA 0.628 4.978 4.350 0.000 0.000 0.271 39 E C -1.772 174.875 176.600 0.079 0.000 0.916 39 E CA -0.717 55.721 56.400 0.062 0.000 0.774 39 E CB 1.729 31.460 29.700 0.052 0.000 1.128 39 E HN 0.450 nan 8.360 nan 0.000 0.403 40 V N 5.054 125.022 119.914 0.090 0.000 2.443 40 V HA 0.361 4.481 4.120 0.000 0.000 0.293 40 V C -0.616 175.564 176.094 0.143 0.000 1.021 40 V CA -0.765 61.605 62.300 0.117 0.000 0.848 40 V CB 1.611 33.507 31.823 0.121 0.000 0.998 40 V HN 0.503 nan 8.190 nan 0.000 0.424 41 V N 6.032 126.028 119.914 0.136 0.000 2.604 41 V HA 0.634 4.754 4.120 0.000 0.000 0.305 41 V C -0.822 175.371 176.094 0.164 0.000 1.043 41 V CA -0.727 61.635 62.300 0.104 0.000 0.888 41 V CB 1.786 33.629 31.823 0.033 0.000 0.995 41 V HN 0.884 nan 8.190 nan 0.000 0.429 42 Y N 1.903 122.239 120.300 0.060 0.000 2.605 42 Y HA 0.845 5.395 4.550 0.000 0.000 0.343 42 Y C -0.673 175.237 175.900 0.016 0.000 1.036 42 Y CA -1.167 56.968 58.100 0.060 0.000 1.065 42 Y CB 1.913 40.430 38.460 0.095 0.000 1.288 42 Y HN 0.573 nan 8.280 nan 0.000 0.481 43 Q N 1.943 121.824 119.800 0.134 0.000 2.285 43 Q HA 0.373 4.713 4.340 0.000 0.000 0.269 43 Q C -1.216 174.934 176.000 0.250 0.000 1.030 43 Q CA -0.850 54.985 55.803 0.054 0.000 0.788 43 Q CB 2.184 30.941 28.738 0.032 0.000 1.266 43 Q HN 0.952 nan 8.270 nan 0.000 0.438 44 S N 1.720 117.559 115.700 0.232 0.000 2.537 44 S HA 0.033 4.503 4.470 0.000 0.000 0.286 44 S C 0.727 175.553 174.600 0.377 0.000 1.299 44 S CA -0.246 58.142 58.200 0.314 0.000 1.067 44 S CB -0.135 63.131 63.200 0.109 0.000 0.864 44 S HN 0.753 nan 8.310 nan 0.000 0.494 45 c N 2.811 121.612 118.600 0.335 0.000 2.688 45 c HA 0.412 4.982 4.570 0.000 0.000 0.297 45 c C 0.415 174.668 174.090 0.271 0.000 1.308 45 c CA -1.055 55.438 56.329 0.273 0.000 1.726 45 c CB -1.722 40.907 42.510 0.198 0.000 1.982 45 c HN 0.794 nan 8.230 nan 0.000 0.604 46 D N 2.694 123.290 120.400 0.327 0.000 2.313 46 D HA 0.234 4.874 4.640 0.000 0.000 0.239 46 D C -1.062 175.512 176.300 0.457 0.000 1.142 46 D CA -2.018 52.163 54.000 0.301 0.000 0.847 46 D CB 1.688 42.636 40.800 0.246 0.000 1.082 46 D HN 0.135 nan 8.370 nan 0.000 0.480 47 P HA -0.092 nan 4.420 nan 0.000 0.222 47 P C 1.583 179.134 177.300 0.417 0.000 1.147 47 P CA 0.618 63.901 63.100 0.306 0.000 0.790 47 P CB 0.505 32.287 31.700 0.137 0.000 0.780 48 L N -1.269 120.175 121.223 0.368 0.000 2.179 48 L HA -0.005 4.336 4.340 0.000 0.000 0.208 48 L C 1.486 178.598 176.870 0.404 0.000 1.096 48 L CA 0.870 55.904 54.840 0.322 0.000 0.779 48 L CB -0.410 41.763 42.059 0.190 0.000 0.922 48 L HN 0.164 nan 8.230 nan 0.000 0.443 49 Q N -2.394 117.592 119.800 0.312 0.000 2.633 49 Q HA 0.350 4.690 4.340 0.000 0.000 0.289 49 Q C -1.633 173.891 176.000 -0.793 0.000 0.940 49 Q CA -0.913 54.781 55.803 -0.182 0.000 0.785 49 Q CB 1.911 30.599 28.738 -0.084 0.000 1.467 49 Q HN -0.217 nan 8.270 nan 0.000 0.401 50 D N 0.055 119.727 120.400 -1.214 0.000 2.487 50 D HA 0.741 5.381 4.640 0.000 0.000 0.262 50 D C -1.150 175.009 176.300 -0.235 0.000 1.130 50 D CA -0.274 53.182 54.000 -0.907 0.000 1.038 50 D CB 1.256 41.485 40.800 -0.951 0.000 1.142 50 D HN 0.488 nan 8.370 nan 0.000 0.575 51 F N -2.177 117.675 119.950 -0.163 0.000 2.713 51 F HA 0.677 5.204 4.527 0.000 0.000 0.311 51 F C -0.627 175.151 175.800 -0.037 0.000 1.141 51 F CA -1.181 56.740 58.000 -0.132 0.000 0.939 51 F CB 1.175 40.123 39.000 -0.086 0.000 1.325 51 F HN 0.255 nan 8.300 nan 0.000 0.453 52 G N 1.524 110.377 108.800 0.088 0.000 2.372 52 G HA2 0.645 4.605 3.960 0.000 0.000 0.323 52 G HA3 0.645 4.605 3.960 0.000 0.000 0.323 52 G C -2.376 172.704 174.900 0.301 0.000 1.152 52 G CA -0.865 44.267 45.100 0.054 0.000 0.906 52 G HN 0.965 nan 8.290 nan 0.000 0.460 53 L N 2.388 123.792 121.223 0.301 0.000 2.470 53 L HA 0.747 5.088 4.340 0.000 0.000 0.268 53 L C -0.219 176.807 176.870 0.261 0.000 0.964 53 L CA -0.570 54.458 54.840 0.314 0.000 0.839 53 L CB 2.156 44.320 42.059 0.174 0.000 1.276 53 L HN 0.679 nan 8.230 nan 0.000 0.403 54 S N 4.687 120.512 115.700 0.208 0.000 2.548 54 S HA 0.873 5.343 4.470 0.000 0.000 0.286 54 S C -0.715 173.964 174.600 0.133 0.000 1.098 54 S CA -0.724 57.574 58.200 0.163 0.000 0.930 54 S CB 1.596 64.871 63.200 0.125 0.000 1.070 54 S HN 0.529 nan 8.310 nan 0.000 0.480 55 I N 1.894 122.530 120.570 0.109 0.000 2.465 55 I HA 0.418 4.589 4.170 0.000 0.000 0.291 55 I C -0.795 175.360 176.117 0.063 0.000 1.014 55 I CA -0.604 60.745 61.300 0.082 0.000 1.093 55 I CB 1.916 39.958 38.000 0.070 0.000 1.267 55 I HN 0.628 nan 8.210 nan 0.000 0.431 56 D N 4.183 124.612 120.400 0.049 0.000 2.225 56 D HA 0.238 4.878 4.640 0.000 0.000 0.249 56 D C -0.088 176.229 176.300 0.029 0.000 1.052 56 D CA 0.316 54.338 54.000 0.037 0.000 0.909 56 D CB 1.079 41.897 40.800 0.029 0.000 1.186 56 D HN 0.523 nan 8.370 nan 0.000 0.431 57 Q N 0.247 120.062 119.800 0.025 0.000 2.475 57 Q HA -0.197 4.143 4.340 0.000 0.000 0.280 57 Q C -0.508 175.503 176.000 0.018 0.000 1.234 57 Q CA 0.189 56.003 55.803 0.019 0.000 0.873 57 Q CB -1.802 26.944 28.738 0.013 0.000 1.256 57 Q HN 0.476 nan 8.270 nan 0.000 0.475 58 c N 1.206 119.821 118.600 0.024 0.000 2.657 58 c HA 0.412 4.982 4.570 0.000 0.000 0.420 58 c C 1.065 175.167 174.090 0.019 0.000 1.323 58 c CA 0.555 56.898 56.329 0.023 0.000 1.894 58 c CB 0.027 42.558 42.510 0.034 0.000 2.681 58 c HN 0.632 nan 8.230 nan 0.000 0.613 59 S N 1.727 117.436 115.700 0.014 0.000 2.595 59 S HA 0.356 4.827 4.470 0.000 0.000 0.270 59 S C -0.069 174.537 174.600 0.010 0.000 1.145 59 S CA -0.944 57.264 58.200 0.013 0.000 0.825 59 S CB 0.966 64.172 63.200 0.009 0.000 1.107 59 S HN 0.667 nan 8.310 nan 0.000 0.461 60 K N 0.038 120.447 120.400 0.014 0.000 2.063 60 K HA -0.090 4.230 4.320 0.000 0.000 0.208 60 K C -0.006 176.593 176.600 -0.002 0.000 1.048 60 K CA 1.551 57.846 56.287 0.013 0.000 0.928 60 K CB -0.313 32.199 32.500 0.021 0.000 0.713 60 K HN 0.553 nan 8.250 nan 0.000 0.442 61 Q N 1.090 120.888 119.800 -0.003 0.000 2.441 61 Q HA 0.246 4.586 4.340 0.000 0.000 0.234 61 Q C -0.737 175.254 176.000 -0.015 0.000 1.078 61 Q CA 0.198 55.995 55.803 -0.011 0.000 0.907 61 Q CB 0.473 29.207 28.738 -0.007 0.000 1.269 61 Q HN 0.166 nan 8.270 nan 0.000 0.502 62 I N 3.313 123.867 120.570 -0.026 0.000 2.452 62 I HA -0.036 4.134 4.170 0.000 0.000 0.287 62 I C 0.748 176.848 176.117 -0.029 0.000 1.079 62 I CA -0.348 60.934 61.300 -0.029 0.000 1.387 62 I CB 0.472 38.443 38.000 -0.047 0.000 1.404 62 I HN 0.555 nan 8.210 nan 0.000 0.522 63 Q N 5.093 124.882 119.800 -0.019 0.000 2.373 63 Q HA 0.275 4.615 4.340 0.000 0.000 0.255 63 Q C 0.130 176.116 176.000 -0.024 0.000 0.980 63 Q CA -0.804 54.988 55.803 -0.017 0.000 0.882 63 Q CB 0.675 29.408 28.738 -0.008 0.000 1.249 63 Q HN 0.701 nan 8.270 nan 0.000 0.438 64 S N 1.591 117.277 115.700 -0.024 0.000 2.573 64 S HA 0.073 4.543 4.470 0.000 0.000 0.277 64 S C -0.223 174.367 174.600 -0.017 0.000 1.346 64 S CA -0.009 58.175 58.200 -0.028 0.000 1.034 64 S CB -0.104 63.081 63.200 -0.024 0.000 0.879 64 S HN 0.932 nan 8.310 nan 0.000 0.528 65 N N -0.019 118.670 118.700 -0.018 0.000 2.696 65 N HA -0.138 4.603 4.740 0.000 0.000 0.256 65 N C -0.708 174.810 175.510 0.013 0.000 1.031 65 N CA 0.400 53.452 53.050 0.002 0.000 0.730 65 N CB -1.577 36.919 38.487 0.014 0.000 0.894 65 N HN 0.610 nan 8.380 nan 0.000 0.544 66 L N -0.044 121.183 121.223 0.006 0.000 2.506 66 L HA 0.015 4.355 4.340 0.000 0.000 0.281 66 L C 1.072 177.967 176.870 0.042 0.000 1.228 66 L CA 0.201 55.051 54.840 0.017 0.000 0.850 66 L CB 0.200 42.265 42.059 0.010 0.000 1.110 66 L HN 0.361 nan 8.230 nan 0.000 0.496 67 N N 2.678 121.401 118.700 0.038 0.000 2.455 67 N HA 0.548 5.288 4.740 0.000 0.000 0.280 67 N C -0.814 174.732 175.510 0.060 0.000 1.055 67 N CA -0.507 52.568 53.050 0.043 0.000 0.961 67 N CB 0.816 39.313 38.487 0.016 0.000 1.121 67 N HN 0.461 nan 8.380 nan 0.000 0.476 68 I N -0.866 119.758 120.570 0.090 0.000 3.002 68 I HA 0.662 4.832 4.170 0.000 0.000 0.310 68 I C -0.823 175.365 176.117 0.119 0.000 1.087 68 I CA -1.140 60.236 61.300 0.126 0.000 1.017 68 I CB 2.219 40.325 38.000 0.177 0.000 1.226 68 I HN 0.295 nan 8.210 nan 0.000 0.443 69 R N 2.817 123.415 120.500 0.163 0.000 2.480 69 R HA 0.575 4.915 4.340 0.000 0.000 0.306 69 R C -1.828 174.669 176.300 0.329 0.000 0.958 69 R CA -0.539 55.675 56.100 0.190 0.000 0.861 69 R CB 2.190 32.567 30.300 0.128 0.000 1.171 69 R HN 0.625 nan 8.270 nan 0.000 0.445 70 F N 1.308 121.387 119.950 0.215 0.000 2.539 70 F HA 0.655 5.182 4.527 0.001 0.000 0.318 70 F C -0.666 175.258 175.800 0.207 0.000 1.135 70 F CA -0.790 57.349 58.000 0.232 0.000 0.915 70 F CB 2.146 41.314 39.000 0.279 0.000 1.176 70 F HN 0.540 nan 8.300 nan 0.000 0.440 71 G N 6.954 115.515 108.800 -0.398 0.000 2.626 71 G HA2 0.670 4.630 3.960 0.000 0.000 0.304 71 G HA3 0.670 4.630 3.960 0.000 0.000 0.304 71 G C -2.048 172.484 174.900 -0.613 0.000 1.385 71 G CA -0.664 44.129 45.100 -0.511 0.000 0.957 71 G HN 0.854 nan 8.290 nan 0.000 0.504 72 I N 1.426 121.653 120.570 -0.570 0.000 2.918 72 I HA 0.471 4.642 4.170 0.000 0.000 0.301 72 I C -1.067 174.905 176.117 -0.242 0.000 1.312 72 I CA -1.296 59.783 61.300 -0.367 0.000 1.007 72 I CB 2.495 40.263 38.000 -0.387 0.000 1.281 72 I HN 0.365 nan 8.210 nan 0.000 0.440 73 I N 6.868 127.349 120.570 -0.149 0.000 2.312 73 I HA 0.257 4.427 4.170 0.000 0.000 0.291 73 I C -0.290 175.803 176.117 -0.041 0.000 1.031 73 I CA -0.538 60.705 61.300 -0.095 0.000 1.293 73 I CB 0.834 38.794 38.000 -0.067 0.000 1.403 73 I HN 0.322 nan 8.210 nan 0.000 0.484 74 L N 7.366 128.571 121.223 -0.031 0.000 2.534 74 L HA 0.115 4.455 4.340 0.000 0.000 0.271 74 L C 1.279 178.161 176.870 0.020 0.000 1.178 74 L CA 0.064 54.912 54.840 0.014 0.000 0.907 74 L CB 0.179 42.242 42.059 0.005 0.000 1.164 74 L HN 0.601 nan 8.230 nan 0.000 0.482 75 R N 2.505 123.029 120.500 0.040 0.000 2.427 75 R HA 0.217 4.557 4.340 0.000 0.000 0.262 75 R C -0.449 175.879 176.300 0.047 0.000 0.943 75 R CA -0.005 56.120 56.100 0.043 0.000 1.081 75 R CB 0.651 30.983 30.300 0.054 0.000 1.166 75 R HN 0.625 nan 8.270 nan 0.000 0.534 76 Q N 0.115 119.943 119.800 0.048 0.000 2.391 76 Q HA 0.243 4.583 4.340 0.000 0.000 0.279 76 Q C -1.152 174.872 176.000 0.040 0.000 1.028 76 Q CA -0.578 55.253 55.803 0.048 0.000 0.836 76 Q CB 2.249 31.024 28.738 0.061 0.000 1.414 76 Q HN 0.051 nan 8.270 nan 0.000 0.397 77 D N 1.940 122.359 120.400 0.032 0.000 2.389 77 D HA 0.259 4.899 4.640 0.000 0.000 0.247 77 D C -0.013 176.303 176.300 0.027 0.000 1.128 77 D CA 0.246 54.260 54.000 0.023 0.000 0.884 77 D CB 1.163 41.973 40.800 0.017 0.000 1.194 77 D HN 0.319 nan 8.370 nan 0.000 0.441 78 I N 2.807 123.392 120.570 0.025 0.000 2.312 78 I HA 0.136 4.306 4.170 0.000 0.000 0.290 78 I C 1.214 177.327 176.117 -0.005 0.000 1.008 78 I CA -0.365 60.946 61.300 0.019 0.000 1.226 78 I CB 1.446 39.478 38.000 0.055 0.000 1.371 78 I HN 0.161 nan 8.210 nan 0.000 0.468 79 R N 4.376 124.862 120.500 -0.022 0.000 2.076 79 R HA 0.289 4.629 4.340 0.000 0.000 0.203 79 R C 0.042 176.286 176.300 -0.095 0.000 1.229 79 R CA 1.135 57.212 56.100 -0.037 0.000 1.094 79 R CB 0.375 30.665 30.300 -0.016 0.000 0.991 79 R HN 0.278 nan 8.270 nan 0.000 0.471 80 K N 0.584 120.905 120.400 -0.131 0.000 2.156 80 K HA 0.385 4.705 4.320 0.000 0.000 0.254 80 K C -1.122 175.193 176.600 -0.476 0.000 0.950 80 K CA -0.889 55.200 56.287 -0.330 0.000 0.849 80 K CB 1.810 34.151 32.500 -0.265 0.000 1.100 80 K HN 0.019 nan 8.250 nan 0.000 0.434 81 L N 2.248 122.986 121.223 -0.808 0.000 2.422 81 L HA 0.602 4.942 4.340 0.000 0.000 0.264 81 L C -1.750 174.415 176.870 -1.175 0.000 0.984 81 L CA -0.487 53.903 54.840 -0.750 0.000 0.819 81 L CB 1.353 43.146 42.059 -0.444 0.000 1.330 81 L HN 0.477 nan 8.230 nan 0.000 0.410 82 F N 4.294 123.879 119.950 -0.608 0.000 2.588 82 F HA 0.656 5.183 4.527 0.000 0.000 0.310 82 F C -0.895 174.460 175.800 -0.742 0.000 1.082 82 F CA -0.733 56.824 58.000 -0.738 0.000 0.929 82 F CB 1.976 40.383 39.000 -0.988 0.000 1.254 82 F HN 0.285 nan 8.300 nan 0.000 0.455 83 L N 2.777 123.835 121.223 -0.274 0.000 2.325 83 L HA 0.627 4.967 4.340 0.000 0.000 0.281 83 L C -1.210 175.651 176.870 -0.015 0.000 1.004 83 L CA -0.227 54.519 54.840 -0.157 0.000 0.823 83 L CB 0.972 42.971 42.059 -0.101 0.000 1.236 83 L HN 0.426 nan 8.230 nan 0.000 0.415 84 D N 5.327 125.795 120.400 0.114 0.000 2.168 84 D HA 0.565 5.205 4.640 0.000 0.000 0.246 84 D C -0.626 175.770 176.300 0.159 0.000 1.050 84 D CA 0.334 54.432 54.000 0.164 0.000 0.857 84 D CB 1.922 42.869 40.800 0.245 0.000 1.169 84 D HN 0.426 nan 8.370 nan 0.000 0.453 85 I N 1.388 122.086 120.570 0.213 0.000 2.447 85 I HA 0.237 4.407 4.170 0.000 0.000 0.287 85 I C -0.342 175.867 176.117 0.153 0.000 1.023 85 I CA -0.507 60.898 61.300 0.175 0.000 1.083 85 I CB 2.124 40.229 38.000 0.174 0.000 1.245 85 I HN 0.039 nan 8.210 nan 0.000 0.434 86 T N 6.738 121.355 114.554 0.105 0.000 2.786 86 T HA 0.409 4.760 4.350 0.000 0.000 0.283 86 T C -0.515 174.229 174.700 0.073 0.000 0.992 86 T CA -0.392 61.759 62.100 0.086 0.000 0.954 86 T CB 1.430 70.341 68.868 0.071 0.000 0.934 86 T HN 0.238 nan 8.240 nan 0.000 0.440 87 L N 5.238 126.500 121.223 0.065 0.000 2.290 87 L HA 0.526 4.866 4.340 0.000 0.000 0.284 87 L C -0.386 176.526 176.870 0.071 0.000 1.078 87 L CA -0.048 54.833 54.840 0.068 0.000 0.815 87 L CB 0.270 42.361 42.059 0.054 0.000 1.162 87 L HN 0.510 nan 8.230 nan 0.000 0.435 88 M N 4.734 124.382 119.600 0.079 0.000 2.478 88 M HA 0.705 5.185 4.480 0.000 0.000 0.327 88 M C -0.358 175.981 176.300 0.066 0.000 1.187 88 M CA -0.585 54.754 55.300 0.064 0.000 1.022 88 M CB 1.453 34.088 32.600 0.058 0.000 1.629 88 M HN 0.711 nan 8.290 nan 0.000 0.461 89 A N 2.079 124.928 122.820 0.047 0.000 2.497 89 A HA 0.545 4.865 4.320 0.000 0.000 0.280 89 A C -0.332 177.266 177.584 0.023 0.000 1.065 89 A CA -0.730 51.329 52.037 0.036 0.000 0.781 89 A CB 0.558 19.583 19.000 0.041 0.000 1.289 89 A HN 0.872 nan 8.150 nan 0.000 0.415 90 K N 1.528 121.938 120.400 0.016 0.000 3.162 90 K HA -0.201 4.119 4.320 0.000 0.000 0.268 90 K C 1.077 177.685 176.600 0.014 0.000 1.062 90 K CA 1.190 57.483 56.287 0.011 0.000 0.769 90 K CB -1.762 30.742 32.500 0.008 0.000 1.274 90 K HN 2.471 nan 8.250 nan 0.000 0.478 91 G N -0.997 107.815 108.800 0.019 0.000 2.189 91 G HA2 -0.372 3.589 3.960 0.000 0.000 0.267 91 G HA3 -0.372 3.589 3.960 0.000 0.000 0.267 91 G C 0.135 175.048 174.900 0.021 0.000 0.975 91 G CA 0.564 45.677 45.100 0.020 0.000 0.644 91 G HN 0.437 nan 8.290 nan 0.000 0.537 92 S N 0.298 116.011 115.700 0.022 0.000 2.541 92 S HA 0.612 5.082 4.470 0.000 0.000 0.283 92 S C 0.524 175.142 174.600 0.029 0.000 1.196 92 S CA 0.247 58.461 58.200 0.022 0.000 1.062 92 S CB 1.444 64.655 63.200 0.019 0.000 1.009 92 S HN 1.169 nan 8.310 nan 0.000 0.502 93 S N 2.687 118.404 115.700 0.028 0.000 2.405 93 S HA 0.221 4.691 4.470 0.000 0.000 0.291 93 S C 1.030 175.650 174.600 0.033 0.000 1.137 93 S CA -0.708 57.512 58.200 0.034 0.000 1.061 93 S CB -0.469 62.750 63.200 0.032 0.000 1.001 93 S HN 0.743 nan 8.310 nan 0.000 0.507 94 I N 0.904 121.498 120.570 0.039 0.000 3.226 94 I HA 0.459 4.629 4.170 0.000 0.000 0.277 94 I C 0.140 176.280 176.117 0.039 0.000 1.243 94 I CA 0.162 61.485 61.300 0.037 0.000 1.459 94 I CB 0.113 38.138 38.000 0.041 0.000 1.093 94 I HN 0.536 nan 8.210 nan 0.000 0.453 95 L N 2.015 123.265 121.223 0.046 0.000 2.562 95 L HA 0.531 4.871 4.340 0.000 0.000 0.266 95 L C -1.892 175.019 176.870 0.069 0.000 0.949 95 L CA -0.427 54.445 54.840 0.052 0.000 0.879 95 L CB 1.596 43.681 42.059 0.044 0.000 1.278 95 L HN 0.032 nan 8.230 nan 0.000 0.404 96 N N 4.022 122.767 118.700 0.074 0.000 2.417 96 N HA 0.343 5.083 4.740 0.000 0.000 0.274 96 N C -1.653 173.936 175.510 0.132 0.000 0.987 96 N CA -0.189 52.913 53.050 0.087 0.000 0.912 96 N CB 1.738 40.252 38.487 0.046 0.000 1.177 96 N HN 0.511 nan 8.380 nan 0.000 0.490 97 Y N 0.678 120.987 120.300 0.016 0.000 2.468 97 Y HA 0.628 5.178 4.550 0.000 0.000 0.342 97 Y C -0.579 175.344 175.900 0.037 0.000 1.021 97 Y CA -0.533 57.576 58.100 0.016 0.000 1.079 97 Y CB 1.662 40.121 38.460 -0.001 0.000 1.226 97 Y HN 0.383 nan 8.280 nan 0.000 0.460 98 S N 4.501 119.744 115.700 -0.762 0.000 2.546 98 S HA 0.529 5.000 4.470 0.000 0.000 0.274 98 S C -2.456 171.766 174.600 -0.631 0.000 1.121 98 S CA -0.454 57.429 58.200 -0.527 0.000 0.887 98 S CB 0.982 64.060 63.200 -0.204 0.000 1.094 98 S HN 0.637 nan 8.310 nan 0.000 0.474 99 Y N 4.868 124.892 120.300 -0.460 0.000 2.386 99 Y HA 0.601 5.151 4.550 0.000 0.000 0.334 99 Y C -2.778 173.032 175.900 -0.150 0.000 1.002 99 Y CA -1.925 55.999 58.100 -0.292 0.000 1.068 99 Y CB 2.063 40.406 38.460 -0.195 0.000 1.203 99 Y HN 0.445 nan 8.280 nan 0.000 0.443 100 P HA 0.263 nan 4.420 nan 0.000 0.286 100 P C -0.137 176.576 177.300 -0.979 0.000 1.269 100 P CA -0.086 62.702 63.100 -0.520 0.000 0.787 100 P CB 2.034 33.601 31.700 -0.223 0.000 0.920 101 L N 1.220 121.964 121.223 -0.799 0.000 2.513 101 L HA 0.166 4.506 4.340 0.000 0.000 0.222 101 L C 1.003 177.595 176.870 -0.463 0.000 1.096 101 L CA 0.601 55.021 54.840 -0.701 0.000 0.857 101 L CB 0.113 41.715 42.059 -0.762 0.000 1.026 101 L HN 0.368 nan 8.230 nan 0.000 0.469 110 S N 3.272 118.869 115.700 -0.172 0.000 2.419 110 S HA -0.169 4.302 4.470 0.000 0.000 0.233 110 S C 1.861 176.498 174.600 0.062 0.000 1.016 110 S CA 0.998 59.178 58.200 -0.032 0.000 0.974 110 S CB -0.508 62.672 63.200 -0.033 0.000 0.786 110 S HN 0.616 nan 8.310 nan 0.000 0.492 111 F N 2.380 122.340 119.950 0.017 0.000 2.154 111 F HA -0.056 4.471 4.527 0.000 0.000 0.301 111 F C 1.492 177.336 175.800 0.074 0.000 1.087 111 F CA -0.061 58.014 58.000 0.125 0.000 1.274 111 F CB -0.708 38.465 39.000 0.289 0.000 1.009 111 F HN 0.203 nan 8.300 nan 0.000 0.485 112 c N 1.141 119.896 118.600 0.258 0.000 2.634 112 c HA 0.394 4.964 4.570 0.000 0.000 0.418 112 c C 1.639 175.758 174.090 0.048 0.000 1.373 112 c CA 0.390 56.782 56.329 0.106 0.000 1.756 112 c CB -0.376 42.171 42.510 0.062 0.000 2.589 112 c HN 0.860 nan 8.230 nan 0.000 0.602 113 G N 2.684 111.496 108.800 0.021 0.000 2.175 113 G HA2 -0.178 3.782 3.960 0.000 0.000 0.244 113 G HA3 -0.178 3.782 3.960 0.000 0.000 0.244 113 G C 0.216 175.113 174.900 -0.006 0.000 0.982 113 G CA -0.278 44.824 45.100 0.003 0.000 0.641 113 G HN 0.621 nan 8.290 nan 0.000 0.527 114 R N 0.351 120.843 120.500 -0.013 0.000 2.707 114 R HA 0.627 4.968 4.340 0.000 0.000 0.270 114 R C 0.798 177.083 176.300 -0.025 0.000 1.083 114 R CA -0.251 55.822 56.100 -0.044 0.000 1.182 114 R CB 0.203 30.432 30.300 -0.118 0.000 1.084 114 R HN 0.344 nan 8.270 nan 0.000 0.528 115 R N 1.166 121.647 120.500 -0.031 0.000 2.732 115 R HA 0.311 4.651 4.340 0.000 0.000 0.278 115 R C -0.064 176.228 176.300 -0.012 0.000 0.976 115 R CA -1.026 55.065 56.100 -0.015 0.000 0.963 115 R CB 1.229 31.522 30.300 -0.013 0.000 1.150 115 R HN 0.376 nan 8.270 nan 0.000 0.478 116 K N 0.515 120.915 120.400 0.001 0.000 2.530 116 K HA -0.076 4.244 4.320 0.000 0.000 0.280 116 K C 0.919 177.519 176.600 -0.001 0.000 1.004 116 K CA 1.665 57.956 56.287 0.006 0.000 1.071 116 K CB 0.132 32.639 32.500 0.013 0.000 0.876 116 K HN 0.923 nan 8.250 nan 0.000 0.487 117 G N 2.567 111.365 108.800 -0.002 0.000 2.241 117 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 117 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 117 G C -0.096 174.793 174.900 -0.018 0.000 0.998 117 G CA -0.063 45.033 45.100 -0.005 0.000 0.621 117 G HN 0.670 nan 8.290 nan 0.000 0.519 118 E N 0.782 120.964 120.200 -0.030 0.000 2.384 118 E HA 0.322 4.672 4.350 0.000 0.000 0.266 118 E C 0.354 176.913 176.600 -0.069 0.000 1.012 118 E CA -0.059 56.314 56.400 -0.045 0.000 0.901 118 E CB 0.614 30.276 29.700 -0.063 0.000 0.967 118 E HN 0.356 nan 8.360 nan 0.000 0.435 119 Q N 3.753 123.521 119.800 -0.054 0.000 2.344 119 Q HA 0.127 4.467 4.340 0.000 0.000 0.253 119 Q C -0.958 174.973 176.000 -0.114 0.000 1.050 119 Q CA -0.123 55.622 55.803 -0.097 0.000 0.912 119 Q CB 0.254 28.977 28.738 -0.024 0.000 1.258 119 Q HN 0.343 nan 8.270 nan 0.000 0.443 120 I N 5.058 125.486 120.570 -0.237 0.000 2.353 120 I HA 0.195 4.365 4.170 0.000 0.000 0.293 120 I C -0.609 175.355 176.117 -0.255 0.000 0.992 120 I CA -0.599 60.553 61.300 -0.246 0.000 1.268 120 I CB 0.517 38.212 38.000 -0.508 0.000 1.387 120 I HN 0.644 nan 8.210 nan 0.000 0.478 121 Y N 6.063 126.315 120.300 -0.080 0.000 2.345 121 Y HA 0.324 4.874 4.550 0.000 0.000 0.331 121 Y C -0.416 175.543 175.900 0.098 0.000 0.959 121 Y CA -0.746 57.353 58.100 -0.002 0.000 1.204 121 Y CB 1.494 39.938 38.460 -0.026 0.000 1.135 121 Y HN 0.448 nan 8.280 nan 0.000 0.477 122 Y N 3.134 123.579 120.300 0.241 0.000 2.328 122 Y HA 0.784 5.334 4.550 0.000 0.000 0.337 122 Y C -0.995 175.032 175.900 0.211 0.000 0.966 122 Y CA -1.178 57.074 58.100 0.253 0.000 1.136 122 Y CB 1.082 39.831 38.460 0.483 0.000 1.170 122 Y HN 0.617 nan 8.280 nan 0.000 0.470 123 A N 4.691 127.149 122.820 -0.605 0.000 2.332 123 A HA 0.892 5.212 4.320 0.000 0.000 0.300 123 A C -0.250 176.877 177.584 -0.762 0.000 1.153 123 A CA 0.151 51.903 52.037 -0.476 0.000 0.764 123 A CB 0.470 19.357 19.000 -0.189 0.000 1.174 123 A HN 1.386 nan 8.150 nan 0.000 0.467 124 G N 1.949 110.364 108.800 -0.642 0.000 2.317 124 G HA2 0.591 4.551 3.960 0.000 0.000 0.293 124 G HA3 0.591 4.551 3.960 0.000 0.000 0.293 124 G C -3.566 171.347 174.900 0.021 0.000 1.287 124 G CA -0.536 44.350 45.100 -0.358 0.000 0.850 124 G HN 0.516 nan 8.290 nan 0.000 0.515 125 P HA 0.492 nan 4.420 nan 0.000 0.276 125 P C 0.096 177.563 177.300 0.278 0.000 1.244 125 P CA -0.279 62.921 63.100 0.167 0.000 0.801 125 P CB 1.566 33.333 31.700 0.112 0.000 1.006 126 V N -1.510 118.508 119.914 0.172 0.000 2.881 126 V HA 0.522 4.643 4.120 0.000 0.000 0.316 126 V C 0.771 176.883 176.094 0.030 0.000 1.070 126 V CA -0.809 61.565 62.300 0.124 0.000 0.976 126 V CB 1.390 33.236 31.823 0.038 0.000 1.038 126 V HN 0.348 nan 8.190 nan 0.000 0.446 127 N N 2.645 121.313 118.700 -0.053 0.000 2.375 127 N HA 0.031 4.771 4.740 0.000 0.000 0.220 127 N C 0.315 175.732 175.510 -0.154 0.000 1.170 127 N CA -0.154 52.841 53.050 -0.092 0.000 0.833 127 N CB -0.705 37.714 38.487 -0.113 0.000 1.069 127 N HN 0.948 nan 8.380 nan 0.000 0.479 128 N N 0.634 119.254 118.700 -0.134 0.000 2.479 128 N HA 0.100 4.841 4.740 0.000 0.000 0.257 128 N C -2.670 172.775 175.510 -0.108 0.000 1.232 128 N CA -0.774 52.186 53.050 -0.150 0.000 0.920 128 N CB 0.694 39.100 38.487 -0.135 0.000 1.105 128 N HN 0.080 nan 8.380 nan 0.000 0.444 129 P HA 0.172 nan 4.420 nan 0.000 0.276 129 P C 0.336 177.590 177.300 -0.077 0.000 1.252 129 P CA -0.333 62.718 63.100 -0.082 0.000 0.802 129 P CB 0.415 32.065 31.700 -0.084 0.000 1.035 130 G N 0.895 109.662 108.800 -0.055 0.000 2.353 130 G HA2 0.343 4.303 3.960 0.000 0.000 0.239 130 G HA3 0.343 4.303 3.960 0.000 0.000 0.239 130 G C -0.984 173.880 174.900 -0.060 0.000 1.295 130 G CA 0.113 45.183 45.100 -0.049 0.000 0.884 130 G HN 0.511 nan 8.290 nan 0.000 0.537 131 L N 1.586 122.771 121.223 -0.063 0.000 2.455 131 L HA 0.492 4.832 4.340 0.000 0.000 0.264 131 L C -1.493 175.340 176.870 -0.062 0.000 0.968 131 L CA -0.835 53.960 54.840 -0.076 0.000 0.827 131 L CB 2.685 44.679 42.059 -0.109 0.000 1.317 131 L HN 0.446 nan 8.230 nan 0.000 0.407 132 D N 3.249 123.615 120.400 -0.056 0.000 2.427 132 D HA 0.332 4.972 4.640 0.000 0.000 0.226 132 D C -0.949 175.322 176.300 -0.049 0.000 1.076 132 D CA -0.087 53.889 54.000 -0.039 0.000 0.849 132 D CB 1.418 42.204 40.800 -0.024 0.000 1.052 132 D HN 0.256 nan 8.370 nan 0.000 0.515 133 V N 6.275 126.160 119.914 -0.049 0.000 2.427 133 V HA 0.243 4.363 4.120 0.000 0.000 0.268 133 V C -1.801 174.307 176.094 0.024 0.000 1.046 133 V CA -1.298 60.964 62.300 -0.064 0.000 0.970 133 V CB 0.695 32.474 31.823 -0.073 0.000 1.001 133 V HN 0.482 nan 8.190 nan 0.000 0.476 134 P HA 0.073 nan 4.420 nan 0.000 0.269 134 P C -0.157 177.259 177.300 0.194 0.000 1.209 134 P CA -0.304 62.866 63.100 0.117 0.000 0.776 134 P CB 0.389 32.168 31.700 0.133 0.000 0.876 135 Q N 1.335 121.204 119.800 0.115 0.000 2.304 135 Q HA 0.296 4.636 4.340 0.000 0.000 0.315 135 Q C 0.184 176.218 176.000 0.057 0.000 1.075 135 Q CA 1.018 56.872 55.803 0.085 0.000 0.988 135 Q CB -0.372 28.390 28.738 0.040 0.000 1.146 135 Q HN 0.759 nan 8.270 nan 0.000 0.383 136 G N 2.843 111.638 108.800 -0.010 0.000 2.369 136 G HA2 0.006 3.966 3.960 0.000 0.000 0.293 136 G HA3 0.006 3.966 3.960 0.000 0.000 0.293 136 G C -1.956 172.723 174.900 -0.367 0.000 1.301 136 G CA -0.693 44.263 45.100 -0.241 0.000 0.913 136 G HN 0.647 nan 8.290 nan 0.000 0.540 137 E N -0.618 119.262 120.200 -0.532 0.000 2.183 137 E HA 0.685 5.035 4.350 0.000 0.000 0.271 137 E C -1.525 174.721 176.600 -0.591 0.000 0.919 137 E CA -0.809 55.371 56.400 -0.367 0.000 0.781 137 E CB 1.385 30.981 29.700 -0.173 0.000 1.140 137 E HN 0.436 nan 8.360 nan 0.000 0.402 138 Y N 2.002 122.311 120.300 0.015 0.000 2.373 138 Y HA 0.242 4.792 4.550 0.000 0.000 0.336 138 Y C -0.290 175.625 175.900 0.025 0.000 0.979 138 Y CA -1.098 57.012 58.100 0.016 0.000 1.080 138 Y CB 1.821 40.288 38.460 0.011 0.000 1.190 138 Y HN 0.314 nan 8.280 nan 0.000 0.446 139 Q N 4.556 124.447 119.800 0.152 0.000 2.278 139 Q HA 0.576 4.917 4.340 0.000 0.000 0.257 139 Q C -0.971 175.099 176.000 0.116 0.000 0.928 139 Q CA -0.417 55.453 55.803 0.111 0.000 0.932 139 Q CB 2.377 31.158 28.738 0.072 0.000 1.221 139 Q HN 0.717 nan 8.270 nan 0.000 0.434 140 L N 2.344 123.633 121.223 0.110 0.000 2.341 140 L HA 0.571 4.911 4.340 0.000 0.000 0.267 140 L C -0.719 176.210 176.870 0.100 0.000 1.009 140 L CA -1.241 53.656 54.840 0.096 0.000 0.819 140 L CB 1.716 43.825 42.059 0.084 0.000 1.323 140 L HN 0.350 nan 8.230 nan 0.000 0.425 141 L N 2.821 124.100 121.223 0.092 0.000 2.325 141 L HA 0.635 4.976 4.340 0.000 0.000 0.281 141 L C -1.279 175.650 176.870 0.099 0.000 1.004 141 L CA -0.137 54.763 54.840 0.100 0.000 0.823 141 L CB 1.438 43.549 42.059 0.086 0.000 1.236 141 L HN 0.367 nan 8.230 nan 0.000 0.415 142 L N 4.836 126.124 121.223 0.108 0.000 2.346 142 L HA 0.637 4.978 4.340 0.000 0.000 0.276 142 L C -0.564 176.359 176.870 0.088 0.000 1.006 142 L CA -0.178 54.712 54.840 0.084 0.000 0.817 142 L CB 2.002 44.092 42.059 0.051 0.000 1.272 142 L HN 0.576 nan 8.230 nan 0.000 0.421 143 E N 3.487 123.743 120.200 0.092 0.000 2.263 143 E HA 0.558 4.908 4.350 0.000 0.000 0.268 143 E C -1.408 175.265 176.600 0.121 0.000 0.884 143 E CA -0.524 55.959 56.400 0.137 0.000 0.766 143 E CB 2.482 32.304 29.700 0.204 0.000 1.196 143 E HN 0.375 nan 8.360 nan 0.000 0.416 144 L N 4.163 125.406 121.223 0.033 0.000 2.307 144 L HA 0.588 4.928 4.340 0.000 0.000 0.284 144 L C -1.031 175.891 176.870 0.088 0.000 1.023 144 L CA -0.843 53.947 54.840 -0.083 0.000 0.810 144 L CB 0.424 42.345 42.059 -0.230 0.000 1.231 144 L HN 0.613 nan 8.230 nan 0.000 0.423 145 Y N 1.215 121.516 120.300 0.003 0.000 2.638 145 Y HA 0.511 5.061 4.550 0.000 0.000 0.335 145 Y C -0.543 175.422 175.900 0.108 0.000 1.155 145 Y CA -1.598 56.535 58.100 0.055 0.000 1.046 145 Y CB 0.699 39.198 38.460 0.065 0.000 1.303 145 Y HN 0.595 nan 8.280 nan 0.000 0.460 146 N N 0.408 119.269 118.700 0.268 0.000 2.381 146 N HA 0.086 4.826 4.740 0.000 0.000 0.289 146 N C 0.259 176.006 175.510 0.395 0.000 1.288 146 N CA 0.212 53.380 53.050 0.197 0.000 0.960 146 N CB 0.241 38.803 38.487 0.125 0.000 1.116 146 N HN 0.841 nan 8.380 nan 0.000 0.557 147 E N -0.879 119.498 120.200 0.297 0.000 2.209 147 E HA -0.142 4.208 4.350 0.000 0.000 0.196 147 E C 0.478 177.200 176.600 0.205 0.000 0.993 147 E CA 1.540 58.134 56.400 0.324 0.000 0.819 147 E CB -0.556 29.255 29.700 0.185 0.000 0.745 147 E HN 0.677 nan 8.360 nan 0.000 0.477 148 N N 0.141 118.940 118.700 0.166 0.000 2.230 148 N HA 0.181 4.921 4.740 0.000 0.000 0.202 148 N C -0.328 175.218 175.510 0.059 0.000 1.119 148 N CA -0.122 52.981 53.050 0.088 0.000 0.851 148 N CB 0.346 38.873 38.487 0.066 0.000 0.990 148 N HN -0.055 nan 8.380 nan 0.000 0.497 149 R N 0.237 120.810 120.500 0.121 0.000 3.641 149 R HA -0.205 4.135 4.340 0.000 0.000 0.286 149 R C -1.002 175.306 176.300 0.014 0.000 1.153 149 R CA 0.316 56.397 56.100 -0.031 0.000 0.775 149 R CB -1.661 28.454 30.300 -0.309 0.000 1.215 149 R HN 0.308 nan 8.270 nan 0.000 0.474 150 A N 0.711 123.600 122.820 0.116 0.000 2.366 150 A HA 0.369 4.689 4.320 0.000 0.000 0.272 150 A C 0.363 178.033 177.584 0.142 0.000 1.135 150 A CA 0.037 52.133 52.037 0.099 0.000 0.804 150 A CB 0.661 19.714 19.000 0.088 0.000 1.064 150 A HN 0.275 nan 8.150 nan 0.000 0.499 151 T N 2.850 117.470 114.554 0.110 0.000 2.853 151 T HA 0.229 4.580 4.350 0.000 0.000 0.298 151 T C 1.349 176.117 174.700 0.114 0.000 0.978 151 T CA -0.124 62.050 62.100 0.124 0.000 1.152 151 T CB 0.793 69.722 68.868 0.102 0.000 0.914 151 T HN 0.409 nan 8.240 nan 0.000 0.539 152 V N 2.117 122.097 119.914 0.110 0.000 2.788 152 V HA 0.468 4.588 4.120 0.000 0.000 0.241 152 V C 0.885 177.009 176.094 0.050 0.000 1.083 152 V CA 0.917 63.264 62.300 0.079 0.000 1.103 152 V CB 0.017 31.879 31.823 0.064 0.000 0.800 152 V HN 1.014 nan 8.190 nan 0.000 0.476 153 A N -1.438 121.390 122.820 0.014 0.000 2.604 153 A HA 0.696 5.016 4.320 0.000 0.000 0.295 153 A C -1.596 176.003 177.584 0.026 0.000 1.067 153 A CA -0.284 51.721 52.037 -0.054 0.000 0.683 153 A CB 1.804 20.592 19.000 -0.353 0.000 1.281 153 A HN 0.209 nan 8.150 nan 0.000 0.407 154 c N 1.434 120.124 118.600 0.149 0.000 2.701 154 c HA 0.903 5.473 4.570 0.000 0.000 0.336 154 c C -0.379 173.923 174.090 0.353 0.000 1.123 154 c CA 0.621 57.071 56.329 0.202 0.000 1.326 154 c CB 0.344 42.968 42.510 0.189 0.000 1.833 154 c HN 2.030 nan 8.230 nan 0.000 0.473 155 A N 5.066 128.072 122.820 0.310 0.000 2.455 155 A HA 0.754 5.074 4.320 0.000 0.000 0.300 155 A C -1.111 176.623 177.584 0.249 0.000 1.040 155 A CA -0.562 51.693 52.037 0.364 0.000 0.697 155 A CB 1.004 20.307 19.000 0.505 0.000 1.265 155 A HN 0.905 nan 8.150 nan 0.000 0.407 156 N N 0.647 119.484 118.700 0.229 0.000 2.444 156 N HA 0.579 5.319 4.740 0.000 0.000 0.271 156 N C -0.219 175.408 175.510 0.195 0.000 1.069 156 N CA 0.460 53.614 53.050 0.173 0.000 0.965 156 N CB 1.597 40.164 38.487 0.134 0.000 1.092 156 N HN 0.905 nan 8.380 nan 0.000 0.476 157 A N 1.604 124.526 122.820 0.170 0.000 2.374 157 A HA 0.734 5.054 4.320 0.000 0.000 0.317 157 A C -0.662 177.002 177.584 0.133 0.000 1.094 157 A CA -0.637 51.506 52.037 0.176 0.000 0.765 157 A CB 1.098 20.208 19.000 0.183 0.000 1.268 157 A HN 0.490 nan 8.150 nan 0.000 0.438 158 T N 1.591 116.219 114.554 0.123 0.000 2.786 158 T HA 0.515 4.866 4.350 0.000 0.000 0.283 158 T C -0.731 174.040 174.700 0.117 0.000 0.992 158 T CA -0.275 61.888 62.100 0.105 0.000 0.954 158 T CB 1.065 69.976 68.868 0.070 0.000 0.934 158 T HN 0.455 nan 8.240 nan 0.000 0.440 159 V N 4.146 124.149 119.914 0.149 0.000 2.384 159 V HA 0.481 4.601 4.120 0.000 0.000 0.287 159 V C 0.186 176.400 176.094 0.199 0.000 1.020 159 V CA -0.624 61.775 62.300 0.165 0.000 0.850 159 V CB 1.630 33.551 31.823 0.163 0.000 0.987 159 V HN 0.957 nan 8.190 nan 0.000 0.436 160 T N 3.437 118.072 114.554 0.134 0.000 2.770 160 T HA 0.396 4.746 4.350 0.000 0.000 0.283 160 T C -0.144 174.623 174.700 0.112 0.000 0.988 160 T CA -0.330 61.831 62.100 0.102 0.000 0.957 160 T CB 1.437 70.335 68.868 0.050 0.000 0.930 160 T HN 0.611 nan 8.240 nan 0.000 0.443 161 S N 2.758 118.540 115.700 0.136 0.000 2.449 161 S HA 0.765 5.235 4.470 0.000 0.000 0.310 161 S C -0.185 174.458 174.600 0.070 0.000 1.096 161 S CA -0.547 57.724 58.200 0.120 0.000 1.095 161 S CB 0.332 63.645 63.200 0.188 0.000 1.007 161 S HN 0.880 nan 8.310 nan 0.000 0.474 162 S N 0.000 115.729 115.700 0.049 0.000 2.498 162 S HA 0.000 4.470 4.470 0.000 0.000 0.327 162 S CA 0.000 58.218 58.200 0.031 0.000 1.107 162 S CB 0.000 63.214 63.200 0.023 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517