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 1fx3_1_C DATA FIRST_RESID 15 DATA SEQUENCE QPVLQIQRIY VKDVSFEAPN LPHIFQQEWK PKLGFDLSTE TTQVGDDLYE DATA SEQUENCE VVLNISVETT LEDSGDVAFI CEVKQAGVFT ISGLEDVQMA HCLTSQCPNM DATA SEQUENCE LFPYARELVS NLVNRGTFPA LNLSPVNFDA LFVEYMNRQQ AE 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 176.011 176.000 0.019 0.000 1.003 15 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 15 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 16 P HA 0.799 nan 4.420 nan 0.000 0.277 16 P C -0.823 176.494 177.300 0.028 0.000 1.271 16 P CA -0.420 62.693 63.100 0.023 0.000 0.795 16 P CB 1.351 33.062 31.700 0.018 0.000 1.101 17 V N 1.227 121.162 119.914 0.034 0.000 2.569 17 V HA 0.293 4.413 4.120 -0.000 0.000 0.301 17 V C -0.859 175.267 176.094 0.053 0.000 1.044 17 V CA -0.567 61.759 62.300 0.044 0.000 0.874 17 V CB 1.563 33.415 31.823 0.049 0.000 1.002 17 V HN 0.489 nan 8.190 nan 0.000 0.424 18 L N 5.843 127.099 121.223 0.054 0.000 2.457 18 L HA 0.662 5.002 4.340 -0.000 0.000 0.266 18 L C -0.705 176.222 176.870 0.094 0.000 0.979 18 L CA 0.271 55.151 54.840 0.066 0.000 0.857 18 L CB 1.548 43.626 42.059 0.032 0.000 1.213 18 L HN 0.726 nan 8.230 nan 0.000 0.418 19 Q N 4.704 124.584 119.800 0.134 0.000 2.345 19 Q HA 0.573 4.912 4.340 -0.000 0.000 0.275 19 Q C -1.217 174.876 176.000 0.154 0.000 1.063 19 Q CA -0.797 55.079 55.803 0.122 0.000 0.819 19 Q CB 3.062 31.844 28.738 0.074 0.000 1.356 19 Q HN 0.606 nan 8.270 nan 0.000 0.418 20 I N 2.059 122.682 120.570 0.089 0.000 2.395 20 I HA 0.079 4.248 4.170 -0.000 0.000 0.289 20 I C 0.957 177.004 176.117 -0.117 0.000 1.023 20 I CA -0.143 61.117 61.300 -0.067 0.000 1.350 20 I CB 0.871 38.809 38.000 -0.104 0.000 1.409 20 I HN 0.519 nan 8.210 nan 0.000 0.507 21 Q N 4.135 123.813 119.800 -0.202 0.000 2.402 21 Q HA 0.227 4.567 4.340 -0.000 0.000 0.231 21 Q C 0.131 176.054 176.000 -0.129 0.000 0.888 21 Q CA 0.289 56.019 55.803 -0.121 0.000 0.938 21 Q CB 0.865 29.561 28.738 -0.070 0.000 1.086 21 Q HN 0.537 nan 8.270 nan 0.000 0.543 22 R N 0.641 121.014 120.500 -0.212 0.000 3.270 22 R HA 0.201 4.541 4.340 -0.000 0.000 0.299 22 R C -1.675 174.536 176.300 -0.149 0.000 1.188 22 R CA 0.023 56.064 56.100 -0.098 0.000 1.090 22 R CB 0.225 30.546 30.300 0.035 0.000 1.329 22 R HN -0.104 nan 8.270 nan 0.000 0.381 23 I N 6.110 126.517 120.570 -0.272 0.000 2.416 23 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 23 I C 0.024 176.027 176.117 -0.191 0.000 1.051 23 I CA -0.128 60.898 61.300 -0.457 0.000 1.375 23 I CB -0.081 37.438 38.000 -0.801 0.000 1.407 23 I HN 0.644 nan 8.210 nan 0.000 0.516 24 Y N 3.880 124.042 120.300 -0.230 0.000 2.677 24 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 24 Y C -1.421 174.439 175.900 -0.068 0.000 1.196 24 Y CA -1.498 56.528 58.100 -0.123 0.000 1.059 24 Y CB 0.731 39.130 38.460 -0.101 0.000 1.315 24 Y HN 0.064 nan 8.280 nan 0.000 0.455 25 V N 3.189 123.238 119.914 0.225 0.000 2.350 25 V HA 0.315 4.435 4.120 -0.000 0.000 0.276 25 V C 0.432 176.662 176.094 0.228 0.000 1.028 25 V CA -0.658 61.731 62.300 0.149 0.000 0.860 25 V CB 1.176 33.060 31.823 0.102 0.000 0.990 25 V HN 0.911 nan 8.190 nan 0.000 0.453 26 K N 2.105 122.620 120.400 0.191 0.000 2.305 26 K HA 0.136 4.456 4.320 -0.000 0.000 0.199 26 K C 0.267 176.933 176.600 0.109 0.000 1.047 26 K CA 0.545 56.944 56.287 0.187 0.000 0.976 26 K CB 0.312 32.917 32.500 0.176 0.000 0.765 26 K HN 0.733 nan 8.250 nan 0.000 0.474 27 D N -0.499 119.955 120.400 0.091 0.000 2.722 27 D HA 0.159 4.799 4.640 -0.000 0.000 0.231 27 D C -1.995 174.351 176.300 0.077 0.000 1.218 27 D CA -0.460 53.585 54.000 0.075 0.000 0.753 27 D CB 2.089 42.928 40.800 0.066 0.000 1.471 27 D HN -0.163 nan 8.370 nan 0.000 0.455 28 V N 0.980 120.942 119.914 0.079 0.000 2.950 28 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 28 V C -1.986 174.171 176.094 0.105 0.000 1.297 28 V CA 0.222 62.578 62.300 0.093 0.000 0.962 28 V CB 1.752 33.629 31.823 0.090 0.000 1.081 28 V HN 0.685 nan 8.190 nan 0.000 0.432 29 S N 5.989 121.767 115.700 0.130 0.000 2.540 29 S HA 0.858 5.328 4.470 -0.000 0.000 0.275 29 S C -1.662 173.070 174.600 0.221 0.000 1.123 29 S CA -0.465 57.823 58.200 0.147 0.000 0.907 29 S CB 1.750 65.009 63.200 0.099 0.000 1.081 29 S HN 1.726 nan 8.310 nan 0.000 0.476 30 F N 2.977 122.973 119.950 0.076 0.000 2.617 30 F HA 0.602 5.129 4.527 -0.000 0.000 0.325 30 F C -0.825 175.044 175.800 0.115 0.000 1.179 30 F CA -0.259 57.798 58.000 0.097 0.000 0.965 30 F CB 1.484 40.526 39.000 0.071 0.000 1.232 30 F HN 0.792 nan 8.300 nan 0.000 0.461 31 E N 4.880 124.848 120.200 -0.387 0.000 2.234 31 E HA 0.731 5.081 4.350 -0.000 0.000 0.266 31 E C -1.700 174.731 176.600 -0.282 0.000 0.877 31 E CA -0.958 55.332 56.400 -0.184 0.000 0.758 31 E CB 1.872 31.532 29.700 -0.066 0.000 1.170 31 E HN 0.749 nan 8.360 nan 0.000 0.415 32 A N 6.053 128.864 122.820 -0.015 0.000 2.842 32 A HA 0.348 4.668 4.320 -0.000 0.000 0.339 32 A C -1.795 175.869 177.584 0.134 0.000 1.177 32 A CA -1.091 51.036 52.037 0.150 0.000 0.797 32 A CB 0.596 19.896 19.000 0.501 0.000 1.094 32 A HN 0.608 nan 8.150 nan 0.000 0.474 33 P HA -0.101 nan 4.420 nan 0.000 0.222 33 P C 0.006 177.340 177.300 0.058 0.000 1.147 33 P CA 1.013 64.142 63.100 0.048 0.000 0.790 33 P CB 0.290 31.997 31.700 0.012 0.000 0.780 34 N N -0.261 118.475 118.700 0.060 0.000 2.401 34 N HA 0.175 4.915 4.740 -0.000 0.000 0.264 34 N C -0.321 175.206 175.510 0.029 0.000 1.238 34 N CA -0.290 52.804 53.050 0.072 0.000 0.889 34 N CB 0.443 38.956 38.487 0.043 0.000 1.196 34 N HN 0.108 nan 8.380 nan 0.000 0.511 35 L N 1.984 123.192 121.223 -0.026 0.000 2.350 35 L HA 0.353 4.693 4.340 -0.000 0.000 0.275 35 L C -0.952 175.787 176.870 -0.219 0.000 1.099 35 L CA -1.403 53.298 54.840 -0.231 0.000 0.808 35 L CB 0.739 42.733 42.059 -0.108 0.000 1.149 35 L HN 0.017 nan 8.230 nan 0.000 0.442 36 P HA 0.059 nan 4.420 nan 0.000 0.262 36 P C 0.810 177.850 177.300 -0.432 0.000 1.304 36 P CA 0.287 63.152 63.100 -0.392 0.000 0.859 36 P CB 0.215 31.934 31.700 0.031 0.000 1.310 37 H N 0.364 119.374 119.070 -0.101 0.000 2.352 37 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 37 H C 1.956 177.258 175.328 -0.043 0.000 1.097 37 H CA 1.132 57.159 56.048 -0.034 0.000 1.311 37 H CB -0.709 29.040 29.762 -0.022 0.000 1.377 37 H HN 0.171 nan 8.280 nan 0.000 0.504 38 I N 1.029 121.564 120.570 -0.058 0.000 2.335 38 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 38 I C 1.708 177.890 176.117 0.110 0.000 1.129 38 I CA 1.011 62.313 61.300 0.002 0.000 1.402 38 I CB -0.495 37.501 38.000 -0.007 0.000 1.069 38 I HN 0.007 nan 8.210 nan 0.000 0.424 39 F N -0.272 119.794 119.950 0.192 0.000 2.583 39 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 39 F C 2.269 178.146 175.800 0.130 0.000 1.131 39 F CA 0.398 58.490 58.000 0.154 0.000 1.467 39 F CB -0.402 38.630 39.000 0.054 0.000 1.097 39 F HN 0.192 nan 8.300 nan 0.000 0.586 40 Q N -0.141 119.814 119.800 0.258 0.000 2.392 40 Q HA 0.051 4.391 4.340 -0.000 0.000 0.203 40 Q C 0.305 176.402 176.000 0.163 0.000 0.917 40 Q CA 0.090 56.005 55.803 0.187 0.000 0.939 40 Q CB 0.357 29.185 28.738 0.149 0.000 1.063 40 Q HN 0.484 nan 8.270 nan 0.000 0.516 41 Q N 0.556 120.465 119.800 0.182 0.000 2.221 41 Q HA 0.194 4.534 4.340 -0.000 0.000 0.242 41 Q C -0.667 175.445 176.000 0.186 0.000 0.940 41 Q CA -0.248 55.643 55.803 0.146 0.000 0.896 41 Q CB 1.266 30.070 28.738 0.110 0.000 1.226 41 Q HN 0.067 nan 8.270 nan 0.000 0.463 42 E N 1.311 121.592 120.200 0.134 0.000 2.338 42 E HA -0.027 4.323 4.350 -0.000 0.000 0.272 42 E C -1.042 175.667 176.600 0.181 0.000 1.029 42 E CA -0.370 56.125 56.400 0.158 0.000 0.872 42 E CB 0.647 30.405 29.700 0.097 0.000 1.015 42 E HN 0.545 nan 8.360 nan 0.000 0.417 43 W N 6.283 127.636 121.300 0.087 0.000 2.581 43 W HA 0.118 4.778 4.660 -0.000 0.000 0.359 43 W C -0.923 175.629 176.519 0.055 0.000 1.167 43 W CA -0.189 57.210 57.345 0.090 0.000 1.517 43 W CB 0.079 29.612 29.460 0.122 0.000 1.519 43 W HN 0.463 nan 8.180 nan 0.000 0.431 44 K N 7.755 127.941 120.400 -0.357 0.000 2.687 44 K HA 0.229 4.549 4.320 -0.000 0.000 0.197 44 K C -2.470 173.846 176.600 -0.473 0.000 1.049 44 K CA -1.492 54.626 56.287 -0.281 0.000 1.030 44 K CB 1.737 34.149 32.500 -0.147 0.000 1.261 44 K HN 0.144 nan 8.250 nan 0.000 0.565 45 P HA 0.152 nan 4.420 nan 0.000 0.284 45 P C -1.166 175.960 177.300 -0.291 0.000 1.253 45 P CA -0.505 62.248 63.100 -0.578 0.000 0.800 45 P CB 1.234 32.591 31.700 -0.573 0.000 0.961 46 K N 3.593 123.828 120.400 -0.275 0.000 2.559 46 K HA 0.365 4.685 4.320 -0.000 0.000 0.249 46 K C -1.191 175.307 176.600 -0.169 0.000 0.958 46 K CA -0.912 55.272 56.287 -0.172 0.000 0.901 46 K CB 0.729 33.137 32.500 -0.154 0.000 1.124 46 K HN 0.323 nan 8.250 nan 0.000 0.437 47 L N 3.564 124.728 121.223 -0.099 0.000 2.275 47 L HA 0.576 4.915 4.340 -0.000 0.000 0.288 47 L C -0.280 176.591 176.870 0.000 0.000 1.046 47 L CA 0.223 55.029 54.840 -0.058 0.000 0.805 47 L CB 1.423 43.489 42.059 0.011 0.000 1.193 47 L HN 0.664 nan 8.230 nan 0.000 0.426 48 G N 4.292 113.098 108.800 0.010 0.000 2.343 48 G HA2 0.505 4.465 3.960 -0.000 0.000 0.319 48 G HA3 0.505 4.465 3.960 -0.000 0.000 0.319 48 G C -1.661 173.349 174.900 0.183 0.000 1.126 48 G CA -0.309 44.827 45.100 0.061 0.000 0.889 48 G HN 0.538 nan 8.290 nan 0.000 0.457 49 F N 1.942 121.902 119.950 0.017 0.000 2.556 49 F HA 0.617 5.144 4.527 -0.000 0.000 0.314 49 F C -1.214 174.609 175.800 0.039 0.000 1.106 49 F CA -1.169 56.858 58.000 0.045 0.000 0.911 49 F CB 2.530 41.565 39.000 0.058 0.000 1.190 49 F HN 0.323 nan 8.300 nan 0.000 0.448 50 D N 5.340 125.381 120.400 -0.598 0.000 2.934 50 D HA 0.524 5.164 4.640 -0.000 0.000 0.230 50 D C -1.935 173.952 176.300 -0.689 0.000 1.204 50 D CA -0.174 53.526 54.000 -0.500 0.000 0.873 50 D CB 2.492 43.166 40.800 -0.209 0.000 1.645 50 D HN 0.567 nan 8.370 nan 0.000 0.502 51 L N 0.752 121.687 121.223 -0.481 0.000 2.472 51 L HA 0.797 5.137 4.340 -0.000 0.000 0.260 51 L C -1.181 175.637 176.870 -0.087 0.000 0.963 51 L CA -0.611 54.060 54.840 -0.283 0.000 0.829 51 L CB 1.650 43.553 42.059 -0.260 0.000 1.348 51 L HN 0.342 nan 8.230 nan 0.000 0.408 52 S N 1.121 116.809 115.700 -0.021 0.000 2.651 52 S HA 0.963 5.432 4.470 -0.000 0.000 0.279 52 S C -0.634 173.982 174.600 0.027 0.000 1.148 52 S CA -0.436 57.770 58.200 0.010 0.000 0.837 52 S CB 1.873 65.071 63.200 -0.004 0.000 1.138 52 S HN 0.896 nan 8.310 nan 0.000 0.478 53 T N 1.062 115.619 114.554 0.006 0.000 2.916 53 T HA 0.738 5.088 4.350 -0.000 0.000 0.292 53 T C -1.330 173.342 174.700 -0.047 0.000 1.055 53 T CA -0.719 61.363 62.100 -0.030 0.000 1.009 53 T CB 1.651 70.479 68.868 -0.066 0.000 1.118 53 T HN 0.747 nan 8.240 nan 0.000 0.497 54 E N 0.270 120.438 120.200 -0.054 0.000 2.366 54 E HA 0.587 4.937 4.350 -0.000 0.000 0.278 54 E C -1.234 175.340 176.600 -0.043 0.000 0.923 54 E CA -0.821 55.558 56.400 -0.036 0.000 0.761 54 E CB 2.424 32.122 29.700 -0.003 0.000 1.231 54 E HN 0.488 nan 8.360 nan 0.000 0.443 55 T N 0.561 115.098 114.554 -0.028 0.000 2.916 55 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 55 T C -0.909 173.828 174.700 0.063 0.000 1.064 55 T CA -0.627 61.472 62.100 -0.002 0.000 1.011 55 T CB 1.940 70.772 68.868 -0.059 0.000 1.152 55 T HN 0.348 nan 8.240 nan 0.000 0.510 56 T N 1.744 116.377 114.554 0.131 0.000 3.767 56 T HA 0.228 4.578 4.350 -0.000 0.000 0.360 56 T C -1.261 173.551 174.700 0.187 0.000 1.181 56 T CA -0.665 61.518 62.100 0.138 0.000 1.110 56 T CB 1.842 70.766 68.868 0.093 0.000 1.201 56 T HN 0.632 nan 8.240 nan 0.000 0.474 57 Q N 2.673 122.573 119.800 0.168 0.000 2.304 57 Q HA 0.467 4.807 4.340 -0.000 0.000 0.260 57 Q C 0.829 176.796 176.000 -0.054 0.000 0.965 57 Q CA -0.196 55.602 55.803 -0.008 0.000 0.898 57 Q CB 0.695 29.429 28.738 -0.007 0.000 1.196 57 Q HN 0.621 nan 8.270 nan 0.000 0.402 58 V N 1.150 120.991 119.914 -0.123 0.000 2.996 58 V HA 0.497 4.617 4.120 -0.000 0.000 0.235 58 V C 0.767 176.802 176.094 -0.098 0.000 1.205 58 V CA 0.601 62.862 62.300 -0.064 0.000 1.225 58 V CB -0.358 31.455 31.823 -0.017 0.000 0.995 58 V HN 0.669 nan 8.190 nan 0.000 0.484 59 G N 0.008 108.714 108.800 -0.157 0.000 2.736 59 G HA2 0.468 4.428 3.960 -0.000 0.000 0.229 59 G HA3 0.468 4.428 3.960 -0.000 0.000 0.229 59 G C -1.344 173.445 174.900 -0.185 0.000 1.380 59 G CA -0.329 44.688 45.100 -0.137 0.000 1.040 59 G HN 0.264 nan 8.290 nan 0.000 0.568 60 D N 0.995 121.314 120.400 -0.135 0.000 2.485 60 D HA 0.371 5.011 4.640 -0.000 0.000 0.229 60 D C -0.876 175.354 176.300 -0.117 0.000 1.101 60 D CA 0.037 53.967 54.000 -0.116 0.000 0.906 60 D CB 1.100 41.866 40.800 -0.057 0.000 1.019 60 D HN 0.281 nan 8.370 nan 0.000 0.516 61 D N 1.118 121.394 120.400 -0.207 0.000 3.092 61 D HA -0.111 4.529 4.640 -0.000 0.000 0.214 61 D C -0.881 175.303 176.300 -0.193 0.000 1.081 61 D CA 0.262 54.204 54.000 -0.098 0.000 0.874 61 D CB -0.834 39.979 40.800 0.021 0.000 1.085 61 D HN 0.312 nan 8.370 nan 0.000 0.441 62 L N 1.060 121.941 121.223 -0.570 0.000 2.482 62 L HA 0.437 4.777 4.340 -0.000 0.000 0.269 62 L C -0.676 175.844 176.870 -0.583 0.000 0.967 62 L CA -0.533 54.092 54.840 -0.358 0.000 0.851 62 L CB 1.012 42.974 42.059 -0.162 0.000 1.242 62 L HN -0.046 nan 8.230 nan 0.000 0.404 63 Y N 0.461 120.819 120.300 0.097 0.000 2.499 63 Y HA 0.450 5.000 4.550 -0.000 0.000 0.347 63 Y C 0.401 176.391 175.900 0.151 0.000 0.987 63 Y CA -0.916 57.238 58.100 0.090 0.000 1.044 63 Y CB 1.989 40.474 38.460 0.042 0.000 1.245 63 Y HN 0.470 nan 8.280 nan 0.000 0.461 64 E N 2.350 122.698 120.200 0.246 0.000 2.063 64 E HA 0.461 4.811 4.350 -0.000 0.000 0.265 64 E C -1.559 175.131 176.600 0.150 0.000 0.919 64 E CA -0.456 56.059 56.400 0.191 0.000 0.756 64 E CB 0.872 30.668 29.700 0.159 0.000 1.120 64 E HN 0.536 nan 8.360 nan 0.000 0.414 65 V N 4.834 124.850 119.914 0.171 0.000 2.461 65 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 65 V C 0.141 176.235 176.094 -0.001 0.000 1.047 65 V CA -0.581 61.746 62.300 0.046 0.000 0.955 65 V CB 1.390 33.194 31.823 -0.031 0.000 0.988 65 V HN 0.438 nan 8.190 nan 0.000 0.471 66 V N 6.056 125.953 119.914 -0.029 0.000 2.513 66 V HA 0.462 4.581 4.120 -0.000 0.000 0.299 66 V C -0.455 175.621 176.094 -0.029 0.000 1.035 66 V CA -0.649 61.629 62.300 -0.037 0.000 0.889 66 V CB 1.819 33.635 31.823 -0.012 0.000 0.988 66 V HN 0.667 nan 8.190 nan 0.000 0.440 67 L N 6.001 127.217 121.223 -0.011 0.000 2.294 67 L HA 0.536 4.875 4.340 -0.000 0.000 0.283 67 L C -0.213 176.694 176.870 0.061 0.000 1.015 67 L CA 0.027 54.888 54.840 0.036 0.000 0.831 67 L CB 0.883 42.986 42.059 0.072 0.000 1.217 67 L HN 0.648 nan 8.230 nan 0.000 0.420 68 N N 6.980 125.712 118.700 0.052 0.000 2.419 68 N HA 0.517 5.257 4.740 -0.000 0.000 0.277 68 N C -1.039 174.492 175.510 0.035 0.000 1.006 68 N CA -0.523 52.552 53.050 0.042 0.000 0.923 68 N CB 1.999 40.496 38.487 0.018 0.000 1.140 68 N HN 0.493 nan 8.380 nan 0.000 0.488 69 I N 0.948 121.550 120.570 0.054 0.000 2.545 69 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 69 I C -0.470 175.669 176.117 0.037 0.000 1.040 69 I CA -0.594 60.725 61.300 0.031 0.000 1.068 69 I CB 2.101 40.217 38.000 0.193 0.000 1.251 69 I HN 0.408 nan 8.210 nan 0.000 0.424 70 S N 5.648 121.325 115.700 -0.038 0.000 2.614 70 S HA 0.732 5.202 4.470 -0.000 0.000 0.288 70 S C -1.303 173.350 174.600 0.088 0.000 1.137 70 S CA -0.418 57.800 58.200 0.030 0.000 0.992 70 S CB 1.547 64.739 63.200 -0.014 0.000 1.026 70 S HN 0.314 nan 8.310 nan 0.000 0.486 71 V N 4.264 124.295 119.914 0.195 0.000 2.735 71 V HA 0.687 4.807 4.120 -0.000 0.000 0.310 71 V C -0.416 175.789 176.094 0.184 0.000 1.061 71 V CA -0.574 61.893 62.300 0.278 0.000 0.913 71 V CB 1.903 33.980 31.823 0.424 0.000 1.005 71 V HN 0.935 nan 8.190 nan 0.000 0.428 72 E N 1.634 121.876 120.200 0.070 0.000 2.308 72 E HA 0.601 4.951 4.350 -0.000 0.000 0.275 72 E C -1.651 174.764 176.600 -0.308 0.000 0.890 72 E CA -0.433 55.894 56.400 -0.122 0.000 0.754 72 E CB 2.472 32.115 29.700 -0.095 0.000 1.207 72 E HN 0.658 nan 8.360 nan 0.000 0.426 73 T N 2.537 116.694 114.554 -0.663 0.000 2.881 73 T HA 0.386 4.735 4.350 -0.000 0.000 0.291 73 T C -0.534 173.814 174.700 -0.587 0.000 0.990 73 T CA -0.625 61.055 62.100 -0.700 0.000 0.976 73 T CB 1.387 69.591 68.868 -1.107 0.000 0.970 73 T HN 0.556 nan 8.240 nan 0.000 0.438 74 T N 1.328 115.630 114.554 -0.419 0.000 2.940 74 T HA 0.791 5.141 4.350 -0.000 0.000 0.288 74 T C -0.452 174.015 174.700 -0.389 0.000 1.033 74 T CA -0.997 60.897 62.100 -0.343 0.000 1.033 74 T CB 0.831 69.562 68.868 -0.229 0.000 1.079 74 T HN 0.375 nan 8.240 nan 0.000 0.496 75 L N 2.680 123.704 121.223 -0.333 0.000 2.295 75 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 75 L C 1.522 178.265 176.870 -0.213 0.000 1.035 75 L CA -0.983 53.654 54.840 -0.338 0.000 0.806 75 L CB 1.432 43.322 42.059 -0.281 0.000 1.214 75 L HN 0.779 nan 8.230 nan 0.000 0.426 76 E N 1.384 121.465 120.200 -0.198 0.000 2.097 76 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 76 E C 0.994 177.540 176.600 -0.089 0.000 1.000 76 E CA 1.471 57.792 56.400 -0.131 0.000 0.804 76 E CB 0.189 29.820 29.700 -0.116 0.000 0.740 76 E HN 0.644 nan 8.360 nan 0.000 0.454 77 D N 0.034 120.389 120.400 -0.075 0.000 2.144 77 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 77 D C 2.012 178.285 176.300 -0.045 0.000 0.978 77 D CA 1.581 55.553 54.000 -0.047 0.000 0.833 77 D CB -0.064 40.720 40.800 -0.027 0.000 0.961 77 D HN 0.210 nan 8.370 nan 0.000 0.470 78 S N -1.394 114.273 115.700 -0.054 0.000 2.502 78 S HA 0.303 4.773 4.470 -0.000 0.000 0.215 78 S C 1.805 176.368 174.600 -0.061 0.000 1.009 78 S CA 0.869 59.041 58.200 -0.048 0.000 0.908 78 S CB 0.876 64.054 63.200 -0.036 0.000 0.801 78 S HN 0.263 nan 8.310 nan 0.000 0.505 79 G N 1.396 110.147 108.800 -0.082 0.000 2.245 79 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 79 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 79 G C -0.243 174.598 174.900 -0.098 0.000 0.985 79 G CA 0.361 45.408 45.100 -0.089 0.000 0.625 79 G HN 0.581 nan 8.290 nan 0.000 0.536 80 D N 0.189 120.535 120.400 -0.090 0.000 2.419 80 D HA 0.341 4.981 4.640 -0.000 0.000 0.236 80 D C 0.835 177.058 176.300 -0.129 0.000 1.165 80 D CA 0.037 53.985 54.000 -0.087 0.000 0.882 80 D CB 1.301 42.066 40.800 -0.058 0.000 1.201 80 D HN 0.143 nan 8.370 nan 0.000 0.443 81 V N 2.260 122.102 119.914 -0.119 0.000 2.455 81 V HA 0.230 4.349 4.120 -0.000 0.000 0.273 81 V C 1.243 177.233 176.094 -0.173 0.000 1.045 81 V CA 0.016 62.216 62.300 -0.168 0.000 0.976 81 V CB 0.960 32.703 31.823 -0.132 0.000 0.993 81 V HN 0.717 nan 8.190 nan 0.000 0.475 82 A N 6.029 128.667 122.820 -0.304 0.000 1.878 82 A HA 0.357 4.677 4.320 -0.000 0.000 0.213 82 A C 0.526 177.943 177.584 -0.278 0.000 1.192 82 A CA 1.164 53.022 52.037 -0.298 0.000 0.619 82 A CB 0.078 18.813 19.000 -0.441 0.000 0.837 82 A HN 1.057 nan 8.150 nan 0.000 0.446 83 F N -3.534 116.207 119.950 -0.348 0.000 2.725 83 F HA 0.730 5.257 4.527 -0.000 0.000 0.309 83 F C -1.474 174.143 175.800 -0.304 0.000 1.132 83 F CA -1.876 55.887 58.000 -0.395 0.000 0.957 83 F CB 0.609 39.327 39.000 -0.470 0.000 1.286 83 F HN -0.083 nan 8.300 nan 0.000 0.440 84 I N 2.553 123.084 120.570 -0.065 0.000 2.545 84 I HA 0.603 4.773 4.170 -0.000 0.000 0.292 84 I C -1.320 174.790 176.117 -0.011 0.000 1.040 84 I CA -0.857 60.435 61.300 -0.013 0.000 1.068 84 I CB 1.966 39.930 38.000 -0.061 0.000 1.251 84 I HN 0.994 nan 8.210 nan 0.000 0.424 85 C N 6.018 125.401 119.300 0.138 0.000 2.608 85 C HA 0.547 5.007 4.460 -0.000 0.000 0.325 85 C C -1.218 173.870 174.990 0.164 0.000 1.147 85 C CA -0.180 58.943 59.018 0.175 0.000 1.359 85 C CB 1.416 29.349 27.740 0.322 0.000 1.912 85 C HN 0.862 nan 8.230 nan 0.000 0.466 86 E N 3.738 124.022 120.200 0.139 0.000 2.272 86 E HA 0.667 5.017 4.350 -0.000 0.000 0.269 86 E C -1.447 175.221 176.600 0.113 0.000 0.877 86 E CA -0.653 55.812 56.400 0.108 0.000 0.755 86 E CB 2.468 32.211 29.700 0.073 0.000 1.192 86 E HN 0.471 nan 8.360 nan 0.000 0.422 87 V N 2.678 122.655 119.914 0.105 0.000 2.686 87 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 87 V C -0.642 175.499 176.094 0.079 0.000 1.065 87 V CA -0.868 61.491 62.300 0.098 0.000 0.894 87 V CB 2.115 34.005 31.823 0.111 0.000 1.004 87 V HN 0.550 nan 8.190 nan 0.000 0.424 88 K N 3.533 123.973 120.400 0.066 0.000 2.419 88 K HA 0.439 4.759 4.320 -0.000 0.000 0.244 88 K C -0.694 175.923 176.600 0.027 0.000 1.045 88 K CA -0.615 55.700 56.287 0.048 0.000 1.004 88 K CB 1.646 34.175 32.500 0.048 0.000 1.376 88 K HN 0.595 nan 8.250 nan 0.000 0.460 89 Q N 2.243 122.053 119.800 0.017 0.000 2.256 89 Q HA 0.479 4.818 4.340 -0.000 0.000 0.254 89 Q C -1.226 174.699 176.000 -0.125 0.000 0.916 89 Q CA -0.143 55.642 55.803 -0.030 0.000 0.932 89 Q CB 1.462 30.219 28.738 0.032 0.000 1.207 89 Q HN 0.670 nan 8.270 nan 0.000 0.426 90 A N 2.308 124.935 122.820 -0.320 0.000 2.437 90 A HA 1.008 5.328 4.320 -0.000 0.000 0.292 90 A C -0.469 176.687 177.584 -0.713 0.000 1.173 90 A CA -0.186 51.553 52.037 -0.496 0.000 0.785 90 A CB 1.706 20.324 19.000 -0.637 0.000 1.351 90 A HN 0.828 nan 8.150 nan 0.000 0.431 91 G N -1.788 106.690 108.800 -0.537 0.000 2.708 91 G HA2 0.598 4.557 3.960 -0.000 0.000 0.289 91 G HA3 0.598 4.557 3.960 -0.000 0.000 0.289 91 G C -2.059 172.651 174.900 -0.317 0.000 1.416 91 G CA -0.466 44.296 45.100 -0.564 0.000 0.829 91 G HN 1.303 nan 8.290 nan 0.000 0.480 92 V N 0.642 120.271 119.914 -0.474 0.000 2.577 92 V HA 0.621 4.741 4.120 -0.000 0.000 0.294 92 V C -1.459 174.507 176.094 -0.214 0.000 1.052 92 V CA -0.615 61.645 62.300 -0.068 0.000 0.891 92 V CB 0.899 32.765 31.823 0.072 0.000 1.017 92 V HN 0.560 nan 8.190 nan 0.000 0.436 93 F N 1.776 121.758 119.950 0.052 0.000 2.611 93 F HA 0.696 5.223 4.527 -0.000 0.000 0.324 93 F C 0.604 176.462 175.800 0.097 0.000 1.061 93 F CA -1.136 56.897 58.000 0.055 0.000 0.954 93 F CB 1.943 40.964 39.000 0.035 0.000 1.301 93 F HN 0.384 nan 8.300 nan 0.000 0.482 94 T N 0.427 115.149 114.554 0.279 0.000 2.781 94 T HA 0.749 5.099 4.350 -0.000 0.000 0.305 94 T C -0.548 174.276 174.700 0.206 0.000 1.001 94 T CA -0.324 61.889 62.100 0.188 0.000 0.950 94 T CB -0.295 68.636 68.868 0.105 0.000 0.955 94 T HN 0.430 nan 8.240 nan 0.000 0.471 95 I N 3.400 124.138 120.570 0.280 0.000 2.418 95 I HA 0.580 4.750 4.170 -0.000 0.000 0.287 95 I C 0.186 176.425 176.117 0.204 0.000 1.008 95 I CA -0.631 60.790 61.300 0.202 0.000 1.104 95 I CB 1.835 39.896 38.000 0.102 0.000 1.264 95 I HN 0.854 nan 8.210 nan 0.000 0.438 96 S N 3.190 118.954 115.700 0.108 0.000 2.607 96 S HA 0.755 5.225 4.470 -0.000 0.000 0.273 96 S C 0.271 174.903 174.600 0.052 0.000 1.148 96 S CA -0.114 58.139 58.200 0.089 0.000 0.833 96 S CB 1.812 65.058 63.200 0.077 0.000 1.130 96 S HN 1.299 nan 8.310 nan 0.000 0.470 97 G N 0.451 109.279 108.800 0.047 0.000 2.273 97 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.280 97 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.280 97 G C -0.415 174.499 174.900 0.023 0.000 1.047 97 G CA 0.650 45.769 45.100 0.032 0.000 0.869 97 G HN 0.938 nan 8.290 nan 0.000 0.502 98 L N -0.541 120.693 121.223 0.020 0.000 2.346 98 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 98 L C 0.330 177.208 176.870 0.015 0.000 1.006 98 L CA -1.329 53.517 54.840 0.010 0.000 0.817 98 L CB 1.497 43.550 42.059 -0.009 0.000 1.272 98 L HN 0.097 nan 8.230 nan 0.000 0.421 99 E N 0.849 121.059 120.200 0.017 0.000 2.422 99 E HA -0.030 4.320 4.350 -0.000 0.000 0.260 99 E C 0.227 176.846 176.600 0.031 0.000 1.108 99 E CA -0.160 56.255 56.400 0.024 0.000 0.943 99 E CB 0.484 30.198 29.700 0.023 0.000 0.961 99 E HN 0.416 nan 8.360 nan 0.000 0.443 100 D N 0.524 120.947 120.400 0.038 0.000 2.172 100 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 100 D C 1.515 177.867 176.300 0.086 0.000 0.999 100 D CA 1.052 55.084 54.000 0.052 0.000 0.856 100 D CB -0.103 40.726 40.800 0.049 0.000 0.934 100 D HN 0.192 nan 8.370 nan 0.000 0.453 101 V N 0.694 120.664 119.914 0.093 0.000 2.231 101 V HA -0.219 3.900 4.120 -0.000 0.000 0.240 101 V C 2.432 178.621 176.094 0.157 0.000 1.039 101 V CA 1.363 63.758 62.300 0.159 0.000 0.998 101 V CB -0.616 31.280 31.823 0.121 0.000 0.639 101 V HN 0.130 nan 8.190 nan 0.000 0.451 102 Q N -0.550 119.297 119.800 0.078 0.000 2.156 102 Q HA -0.329 4.011 4.340 -0.000 0.000 0.211 102 Q C 2.118 178.130 176.000 0.021 0.000 0.995 102 Q CA 2.494 58.321 55.803 0.040 0.000 0.877 102 Q CB -0.775 27.970 28.738 0.012 0.000 0.920 102 Q HN 0.646 nan 8.270 nan 0.000 0.416 103 M N 0.344 119.944 119.600 0.001 0.000 2.086 103 M HA -0.056 4.424 4.480 -0.000 0.000 0.261 103 M C 1.948 178.180 176.300 -0.113 0.000 1.067 103 M CA 2.042 57.302 55.300 -0.066 0.000 1.116 103 M CB -0.429 32.140 32.600 -0.052 0.000 1.348 103 M HN 0.146 nan 8.290 nan 0.000 0.407 104 A N -1.199 121.616 122.820 -0.008 0.000 2.014 104 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 104 A C 2.262 179.685 177.584 -0.268 0.000 1.163 104 A CA 1.666 53.714 52.037 0.019 0.000 0.652 104 A CB -1.298 17.905 19.000 0.340 0.000 0.808 104 A HN 0.806 nan 8.150 nan 0.000 0.449 105 H N -0.928 117.833 119.070 -0.516 0.000 2.307 105 H HA -0.156 4.400 4.556 -0.000 0.000 0.303 105 H C 2.294 177.242 175.328 -0.632 0.000 1.073 105 H CA 1.949 57.337 56.048 -1.100 0.000 1.338 105 H CB -0.540 28.806 29.762 -0.694 0.000 1.389 105 H HN 0.465 nan 8.280 nan 0.000 0.503 106 C N 1.187 120.251 119.300 -0.393 0.000 2.398 106 C HA -0.144 4.316 4.460 -0.000 0.000 0.276 106 C C 3.105 177.789 174.990 -0.509 0.000 1.222 106 C CA 1.060 59.844 59.018 -0.391 0.000 1.746 106 C CB -1.442 26.157 27.740 -0.236 0.000 2.039 106 C HN 0.574 nan 8.230 nan 0.000 0.470 107 L N -0.186 120.756 121.223 -0.467 0.000 2.056 107 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 107 L C 2.537 179.126 176.870 -0.468 0.000 1.078 107 L CA 2.168 56.728 54.840 -0.467 0.000 0.749 107 L CB -0.800 41.019 42.059 -0.400 0.000 0.901 107 L HN 0.405 nan 8.230 nan 0.000 0.433 108 T N -2.831 111.418 114.554 -0.509 0.000 3.044 108 T HA 0.021 4.371 4.350 -0.000 0.000 0.250 108 T C 1.650 176.083 174.700 -0.445 0.000 1.081 108 T CA 0.770 62.597 62.100 -0.454 0.000 1.040 108 T CB 0.655 69.269 68.868 -0.423 0.000 0.962 108 T HN 0.221 nan 8.240 nan 0.000 0.506 109 S N 0.238 115.554 115.700 -0.640 0.000 3.829 109 S HA 0.115 4.585 4.470 -0.000 0.000 0.201 109 S C 1.761 176.004 174.600 -0.594 0.000 1.005 109 S CA -0.041 57.821 58.200 -0.564 0.000 0.935 109 S CB -0.482 62.293 63.200 -0.708 0.000 1.181 109 S HN 0.218 nan 8.310 nan 0.000 0.622 110 Q N 0.158 119.549 119.800 -0.682 0.000 2.156 110 Q HA -0.203 4.136 4.340 -0.000 0.000 0.211 110 Q C 2.205 177.967 176.000 -0.396 0.000 0.995 110 Q CA 2.506 58.059 55.803 -0.417 0.000 0.877 110 Q CB -0.380 28.154 28.738 -0.339 0.000 0.920 110 Q HN 0.695 nan 8.270 nan 0.000 0.416 111 C N -0.585 118.401 119.300 -0.522 0.000 2.543 111 C HA -0.026 4.434 4.460 -0.000 0.000 0.281 111 C C -0.520 174.209 174.990 -0.435 0.000 1.276 111 C CA 0.502 59.177 59.018 -0.572 0.000 1.700 111 C CB -1.308 25.906 27.740 -0.877 0.000 2.093 111 C HN 0.469 nan 8.230 nan 0.000 0.488 112 P HA -0.155 nan 4.420 nan 0.000 0.217 112 P C 1.268 178.075 177.300 -0.822 0.000 1.148 112 P CA 1.473 64.186 63.100 -0.646 0.000 0.834 112 P CB -0.396 30.812 31.700 -0.821 0.000 0.783 113 N N -0.847 117.338 118.700 -0.858 0.000 2.106 113 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 113 N C 1.645 177.161 175.510 0.009 0.000 1.029 113 N CA 1.365 54.187 53.050 -0.380 0.000 0.848 113 N CB -0.307 38.106 38.487 -0.123 0.000 1.007 113 N HN 0.093 nan 8.380 nan 0.000 0.423 114 M N 0.695 120.291 119.600 -0.007 0.000 2.202 114 M HA -0.154 4.325 4.480 -0.000 0.000 0.262 114 M C 2.031 178.488 176.300 0.262 0.000 1.063 114 M CA 1.207 56.596 55.300 0.149 0.000 1.097 114 M CB -0.197 32.501 32.600 0.164 0.000 1.382 114 M HN 0.195 nan 8.290 nan 0.000 0.413 115 L N -1.199 120.129 121.223 0.175 0.000 2.313 115 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 115 L C 2.379 179.440 176.870 0.319 0.000 1.119 115 L CA 0.364 55.337 54.840 0.222 0.000 0.809 115 L CB -0.535 41.570 42.059 0.076 0.000 0.933 115 L HN 0.202 nan 8.230 nan 0.000 0.449 116 F N 2.191 122.232 119.950 0.151 0.000 2.065 116 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 116 F C -0.437 175.470 175.800 0.178 0.000 1.112 116 F CA 1.628 59.761 58.000 0.222 0.000 1.212 116 F CB -1.551 37.648 39.000 0.331 0.000 0.975 116 F HN 0.027 nan 8.300 nan 0.000 0.476 117 P HA -0.215 nan 4.420 nan 0.000 0.216 117 P C 1.346 178.507 177.300 -0.233 0.000 1.153 117 P CA 2.086 65.070 63.100 -0.193 0.000 0.858 117 P CB -0.327 31.298 31.700 -0.124 0.000 0.789 118 Y N -0.304 119.960 120.300 -0.061 0.000 2.128 118 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 118 Y C 2.607 178.467 175.900 -0.066 0.000 1.154 118 Y CA 1.501 59.570 58.100 -0.051 0.000 1.149 118 Y CB -1.522 36.923 38.460 -0.025 0.000 0.976 118 Y HN -0.097 nan 8.280 nan 0.000 0.505 119 A N -0.044 122.835 122.820 0.099 0.000 1.930 119 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 119 A C 2.278 179.832 177.584 -0.051 0.000 1.175 119 A CA 1.591 53.659 52.037 0.051 0.000 0.627 119 A CB -0.686 18.380 19.000 0.110 0.000 0.815 119 A HN 0.416 nan 8.150 nan 0.000 0.443 120 R N -0.111 120.243 120.500 -0.243 0.000 2.082 120 R HA -0.241 4.099 4.340 -0.000 0.000 0.234 120 R C 2.281 178.488 176.300 -0.156 0.000 1.136 120 R CA 2.117 58.035 56.100 -0.304 0.000 0.935 120 R CB -0.325 29.619 30.300 -0.594 0.000 0.842 120 R HN 0.602 nan 8.270 nan 0.000 0.430 121 E N 0.750 120.855 120.200 -0.159 0.000 2.097 121 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 121 E C 1.804 178.362 176.600 -0.070 0.000 1.000 121 E CA 1.635 57.966 56.400 -0.114 0.000 0.804 121 E CB -0.575 29.046 29.700 -0.131 0.000 0.740 121 E HN 0.352 nan 8.360 nan 0.000 0.454 122 L N -0.003 121.197 121.223 -0.038 0.000 2.046 122 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 122 L C 2.305 179.166 176.870 -0.014 0.000 1.077 122 L CA 1.627 56.461 54.840 -0.011 0.000 0.747 122 L CB -0.721 41.357 42.059 0.030 0.000 0.896 122 L HN 0.186 nan 8.230 nan 0.000 0.432 123 V N -0.013 119.904 119.914 0.005 0.000 2.261 123 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 123 V C 2.779 178.854 176.094 -0.032 0.000 1.047 123 V CA 1.828 64.147 62.300 0.031 0.000 1.015 123 V CB -1.065 30.809 31.823 0.085 0.000 0.642 123 V HN 0.744 nan 8.190 nan 0.000 0.446 124 S N 0.436 116.109 115.700 -0.046 0.000 2.383 124 S HA -0.298 4.171 4.470 -0.000 0.000 0.229 124 S C 1.944 176.484 174.600 -0.100 0.000 1.030 124 S CA 1.839 60.001 58.200 -0.064 0.000 1.002 124 S CB -0.837 62.327 63.200 -0.060 0.000 0.829 124 S HN 0.640 nan 8.310 nan 0.000 0.467 125 N N 1.769 120.408 118.700 -0.102 0.000 2.084 125 N HA -0.031 4.709 4.740 -0.000 0.000 0.190 125 N C 1.768 177.158 175.510 -0.200 0.000 1.030 125 N CA 1.681 54.656 53.050 -0.125 0.000 0.849 125 N CB -0.378 38.052 38.487 -0.096 0.000 1.012 125 N HN 0.488 nan 8.380 nan 0.000 0.423 126 L N 0.831 121.908 121.223 -0.244 0.000 2.109 126 L HA -0.089 4.250 4.340 -0.000 0.000 0.207 126 L C 2.569 178.987 176.870 -0.754 0.000 1.086 126 L CA 0.703 55.232 54.840 -0.519 0.000 0.760 126 L CB -0.541 41.245 42.059 -0.456 0.000 0.910 126 L HN 0.052 nan 8.230 nan 0.000 0.437 127 V N -2.426 117.253 119.914 -0.392 0.000 2.407 127 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 127 V C 2.071 178.086 176.094 -0.132 0.000 1.055 127 V CA 2.247 64.396 62.300 -0.251 0.000 1.049 127 V CB -0.947 30.661 31.823 -0.359 0.000 0.662 127 V HN 0.597 nan 8.190 nan 0.000 0.455 128 N N 0.956 119.549 118.700 -0.178 0.000 2.309 128 N HA -0.160 4.580 4.740 -0.000 0.000 0.182 128 N C 1.994 177.389 175.510 -0.192 0.000 1.018 128 N CA 1.367 54.327 53.050 -0.150 0.000 0.876 128 N CB -0.082 38.325 38.487 -0.132 0.000 0.972 128 N HN 0.571 nan 8.380 nan 0.000 0.434 129 R N -0.615 119.725 120.500 -0.265 0.000 2.236 129 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 129 R C 1.906 178.077 176.300 -0.216 0.000 1.036 129 R CA 0.729 56.683 56.100 -0.243 0.000 1.001 129 R CB -0.017 30.118 30.300 -0.274 0.000 0.896 129 R HN 0.122 nan 8.270 nan 0.000 0.464 130 G N 0.514 109.189 108.800 -0.209 0.000 2.985 130 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.209 130 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.209 130 G C 0.398 175.002 174.900 -0.493 0.000 1.165 130 G CA 0.561 45.596 45.100 -0.108 0.000 0.776 130 G HN 0.309 nan 8.290 nan 0.000 0.541 131 T N -2.359 111.985 114.554 -0.349 0.000 4.194 131 T HA -0.246 4.104 4.350 -0.000 0.000 0.339 131 T C 0.113 174.568 174.700 -0.408 0.000 0.757 131 T CA 0.720 62.591 62.100 -0.382 0.000 1.931 131 T CB -3.004 65.573 68.868 -0.485 0.000 1.886 131 T HN 0.230 nan 8.240 nan 0.000 0.878 132 F N 0.407 120.327 119.950 -0.051 0.000 2.450 132 F HA 0.683 5.210 4.527 -0.000 0.000 0.328 132 F C -1.668 173.936 175.800 -0.327 0.000 1.068 132 F CA -3.064 54.828 58.000 -0.179 0.000 1.007 132 F CB 0.673 39.700 39.000 0.045 0.000 1.251 132 F HN -0.066 nan 8.300 nan 0.000 0.492 133 P HA 0.050 nan 4.420 nan 0.000 0.267 133 P C -0.884 176.363 177.300 -0.088 0.000 1.201 133 P CA -0.199 62.706 63.100 -0.326 0.000 0.775 133 P CB 0.298 31.627 31.700 -0.618 0.000 0.854 134 A N 2.231 125.021 122.820 -0.050 0.000 2.555 134 A HA 0.211 4.531 4.320 -0.000 0.000 0.233 134 A C -0.243 177.382 177.584 0.069 0.000 1.060 134 A CA 0.446 52.483 52.037 -0.001 0.000 0.759 134 A CB -0.618 18.374 19.000 -0.012 0.000 0.995 134 A HN 0.545 nan 8.150 nan 0.000 0.506 135 L N 2.904 124.166 121.223 0.066 0.000 2.442 135 L HA 0.411 4.751 4.340 -0.000 0.000 0.261 135 L C -1.212 175.688 176.870 0.049 0.000 1.000 135 L CA -0.276 54.630 54.840 0.111 0.000 0.882 135 L CB 0.957 43.126 42.059 0.184 0.000 1.207 135 L HN 0.619 nan 8.230 nan 0.000 0.443 136 N N 6.010 124.731 118.700 0.035 0.000 2.621 136 N HA 0.358 5.098 4.740 -0.000 0.000 0.237 136 N C -0.617 174.898 175.510 0.009 0.000 0.997 136 N CA -0.407 52.645 53.050 0.003 0.000 0.918 136 N CB 1.800 40.285 38.487 -0.004 0.000 1.122 136 N HN 0.572 nan 8.380 nan 0.000 0.510 137 L N 1.231 122.453 121.223 -0.002 0.000 2.615 137 L HA -0.063 4.277 4.340 -0.000 0.000 0.284 137 L C 1.163 178.100 176.870 0.112 0.000 1.237 137 L CA 0.610 55.456 54.840 0.011 0.000 0.905 137 L CB 0.023 42.114 42.059 0.053 0.000 1.149 137 L HN 0.323 nan 8.230 nan 0.000 0.499 138 S N 3.667 119.393 115.700 0.043 0.000 2.614 138 S HA 0.264 4.734 4.470 -0.000 0.000 0.265 138 S C -2.050 172.618 174.600 0.114 0.000 1.303 138 S CA -0.950 57.286 58.200 0.060 0.000 1.000 138 S CB 0.756 63.938 63.200 -0.030 0.000 0.935 138 S HN 0.443 nan 8.310 nan 0.000 0.551 139 P HA 0.104 nan 4.420 nan 0.000 0.264 139 P C -1.161 175.929 177.300 -0.350 0.000 1.183 139 P CA -0.048 62.989 63.100 -0.104 0.000 0.763 139 P CB 0.296 31.972 31.700 -0.041 0.000 0.807 140 V N 3.940 123.400 119.914 -0.757 0.000 2.472 140 V HA 0.235 4.355 4.120 -0.000 0.000 0.290 140 V C 0.516 176.145 176.094 -0.775 0.000 1.037 140 V CA -0.559 61.256 62.300 -0.808 0.000 0.908 140 V CB 1.440 32.534 31.823 -1.215 0.000 0.985 140 V HN 0.551 nan 8.190 nan 0.000 0.454 141 N N 3.630 122.014 118.700 -0.525 0.000 2.469 141 N HA 0.253 4.993 4.740 -0.000 0.000 0.239 141 N C 0.347 175.648 175.510 -0.348 0.000 1.053 141 N CA -0.060 52.799 53.050 -0.318 0.000 0.937 141 N CB 0.675 39.075 38.487 -0.145 0.000 1.163 141 N HN 0.537 nan 8.380 nan 0.000 0.509 142 F N 1.182 121.104 119.950 -0.047 0.000 2.416 142 F HA 0.027 4.554 4.527 -0.000 0.000 0.296 142 F C 1.783 177.613 175.800 0.050 0.000 1.099 142 F CA 0.139 58.118 58.000 -0.034 0.000 1.427 142 F CB 0.333 39.271 39.000 -0.103 0.000 1.079 142 F HN 0.351 nan 8.300 nan 0.000 0.536 143 D N 0.489 121.033 120.400 0.240 0.000 2.144 143 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 143 D C 2.311 178.777 176.300 0.276 0.000 0.984 143 D CA 1.322 55.516 54.000 0.323 0.000 0.834 143 D CB -0.384 40.574 40.800 0.265 0.000 0.955 143 D HN 0.228 nan 8.370 nan 0.000 0.465 144 A N 0.255 123.161 122.820 0.144 0.000 1.930 144 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 144 A C 2.305 179.953 177.584 0.108 0.000 1.175 144 A CA 0.741 52.832 52.037 0.090 0.000 0.627 144 A CB -0.621 18.395 19.000 0.026 0.000 0.815 144 A HN 0.221 nan 8.150 nan 0.000 0.443 145 L N -1.849 119.450 121.223 0.127 0.000 2.217 145 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 145 L C 2.401 179.420 176.870 0.248 0.000 1.107 145 L CA 0.902 55.829 54.840 0.145 0.000 0.783 145 L CB -0.483 41.655 42.059 0.132 0.000 0.919 145 L HN 0.477 nan 8.230 nan 0.000 0.442 146 F N 0.479 120.500 119.950 0.118 0.000 2.146 146 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 146 F C 2.219 178.139 175.800 0.200 0.000 1.096 146 F CA 1.264 59.362 58.000 0.163 0.000 1.275 146 F CB -0.514 38.584 39.000 0.162 0.000 1.008 146 F HN -0.247 nan 8.300 nan 0.000 0.480 147 V N 0.520 120.427 119.914 -0.012 0.000 2.295 147 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 147 V C 2.317 178.361 176.094 -0.084 0.000 1.049 147 V CA 2.358 64.562 62.300 -0.161 0.000 1.024 147 V CB -0.687 31.105 31.823 -0.052 0.000 0.648 147 V HN 0.307 nan 8.190 nan 0.000 0.447 148 E N -1.161 119.050 120.200 0.019 0.000 2.204 148 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 148 E C 2.033 178.672 176.600 0.064 0.000 0.989 148 E CA 1.288 57.706 56.400 0.030 0.000 0.824 148 E CB -0.230 29.502 29.700 0.053 0.000 0.756 148 E HN 0.767 nan 8.360 nan 0.000 0.477 149 Y N 0.907 121.196 120.300 -0.018 0.000 2.165 149 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 149 Y C 1.864 177.737 175.900 -0.045 0.000 1.155 149 Y CA 1.644 59.748 58.100 0.007 0.000 1.164 149 Y CB -0.164 38.357 38.460 0.101 0.000 0.978 149 Y HN -0.023 nan 8.280 nan 0.000 0.513 150 M N 0.033 119.474 119.600 -0.264 0.000 2.175 150 M HA -0.190 4.290 4.480 -0.000 0.000 0.264 150 M C 1.356 177.518 176.300 -0.230 0.000 1.063 150 M CA 1.427 56.509 55.300 -0.364 0.000 1.119 150 M CB -0.377 32.008 32.600 -0.359 0.000 1.377 150 M HN 0.215 nan 8.290 nan 0.000 0.415 151 N N 0.291 118.903 118.700 -0.147 0.000 2.573 151 N HA -0.057 4.683 4.740 -0.000 0.000 0.187 151 N C 1.421 176.880 175.510 -0.084 0.000 1.107 151 N CA 0.753 53.744 53.050 -0.098 0.000 0.918 151 N CB -0.147 38.302 38.487 -0.063 0.000 0.966 151 N HN 0.423 nan 8.380 nan 0.000 0.448 152 R N 0.215 120.654 120.500 -0.103 0.000 2.123 152 R HA 0.164 4.504 4.340 -0.000 0.000 0.209 152 R C 1.848 178.083 176.300 -0.110 0.000 1.078 152 R CA 0.333 56.388 56.100 -0.075 0.000 1.028 152 R CB 0.050 30.334 30.300 -0.027 0.000 0.939 152 R HN 0.273 nan 8.270 nan 0.000 0.463 153 Q N 0.608 120.287 119.800 -0.201 0.000 2.020 153 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 153 Q C 2.494 178.415 176.000 -0.131 0.000 0.982 153 Q CA 2.181 57.867 55.803 -0.196 0.000 0.838 153 Q CB -0.277 28.268 28.738 -0.322 0.000 0.899 153 Q HN 0.396 nan 8.270 nan 0.000 0.423 154 Q N 0.609 120.327 119.800 -0.135 0.000 2.297 154 Q HA -0.016 4.324 4.340 -0.000 0.000 0.208 154 Q C 2.008 177.966 176.000 -0.069 0.000 0.981 154 Q CA 1.453 57.199 55.803 -0.095 0.000 0.876 154 Q CB -0.910 27.771 28.738 -0.096 0.000 0.921 154 Q HN 0.527 nan 8.270 nan 0.000 0.446 155 A N 0.039 122.818 122.820 -0.067 0.000 2.225 155 A HA 0.379 4.698 4.320 -0.000 0.000 0.215 155 A C 1.371 178.932 177.584 -0.038 0.000 1.164 155 A CA 1.422 53.431 52.037 -0.047 0.000 0.710 155 A CB -0.650 18.326 19.000 -0.041 0.000 0.780 155 A HN 0.866 nan 8.150 nan 0.000 0.473 156 E N 0.000 120.174 120.200 -0.043 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 156 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440