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 1rqf_1_K DATA FIRST_RESID 2 DATA SEQUENCE SSSEEVSWIS WFCGLRGNEF FCEVDEDYIQ DKFNLTGLNE QVPHYRQALD DATA SEQUENCE MILDLEPXXX XXXXXNQSDL IEQAAEMLYG LIHARYILTN RGIAQMLEKY DATA SEQUENCE QQGDFGYCPR VYCENQPMLP IGLSDIPGEA MVKLYCPKCM DVYTPKSSRH DATA SEQUENCE HHTDGAYFGT GFPHMLFMVH PEYRPKR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.005 0.000 0.593 3 S N -0.442 115.261 115.700 0.006 0.000 2.704 3 S HA 0.869 5.339 4.470 -0.000 0.000 0.296 3 S C -0.219 174.385 174.600 0.007 0.000 1.138 3 S CA 0.102 58.306 58.200 0.007 0.000 0.875 3 S CB 1.480 64.685 63.200 0.009 0.000 1.151 3 S HN 2.144 nan 8.310 nan 0.000 0.500 4 S N -0.242 115.463 115.700 0.007 0.000 4.641 4 S HA 0.143 4.613 4.470 -0.000 0.000 0.041 4 S C -0.951 173.653 174.600 0.007 0.000 0.861 4 S CA 0.051 58.255 58.200 0.007 0.000 0.885 4 S CB -1.247 61.956 63.200 0.005 0.000 0.429 4 S HN 0.966 nan 8.310 nan 0.000 0.797 5 E N 0.789 120.994 120.200 0.008 0.000 2.437 5 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 5 E C -1.427 175.179 176.600 0.010 0.000 1.044 5 E CA -0.472 55.932 56.400 0.007 0.000 0.826 5 E CB 0.897 30.598 29.700 0.002 0.000 1.358 5 E HN 0.034 nan 8.360 nan 0.000 0.459 6 E N -0.417 119.788 120.200 0.008 0.000 2.276 6 E HA -0.095 4.255 4.350 -0.000 0.000 0.222 6 E C -0.801 175.813 176.600 0.023 0.000 1.229 6 E CA 0.934 57.341 56.400 0.011 0.000 0.684 6 E CB -2.321 27.386 29.700 0.012 0.000 1.198 6 E HN 0.459 nan 8.360 nan 0.000 0.400 7 V N -0.584 119.347 119.914 0.028 0.000 2.465 7 V HA 0.705 4.825 4.120 -0.000 0.000 0.279 7 V C 1.068 177.201 176.094 0.065 0.000 1.045 7 V CA -0.206 62.123 62.300 0.050 0.000 0.938 7 V CB 1.850 33.712 31.823 0.065 0.000 0.986 7 V HN 0.400 nan 8.190 nan 0.000 0.467 8 S N 3.436 119.186 115.700 0.085 0.000 2.584 8 S HA 0.111 4.581 4.470 -0.000 0.000 0.270 8 S C 0.458 175.171 174.600 0.189 0.000 1.346 8 S CA 0.089 58.362 58.200 0.122 0.000 1.018 8 S CB 0.454 63.724 63.200 0.116 0.000 0.899 8 S HN 1.103 nan 8.310 nan 0.000 0.542 9 W N 2.155 123.481 121.300 0.042 0.000 2.338 9 W HA -0.143 4.517 4.660 -0.000 0.000 0.304 9 W C 1.661 178.272 176.519 0.153 0.000 1.212 9 W CA 1.404 58.817 57.345 0.114 0.000 1.264 9 W CB -0.367 29.094 29.460 0.001 0.000 1.142 9 W HN 0.727 nan 8.180 nan 0.000 0.512 10 I N -0.304 120.454 120.570 0.314 0.000 2.163 10 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 10 I C 2.740 178.803 176.117 -0.090 0.000 1.085 10 I CA 1.814 63.124 61.300 0.017 0.000 1.347 10 I CB -1.069 37.000 38.000 0.116 0.000 1.044 10 I HN -0.038 nan 8.210 nan 0.000 0.408 11 S N -0.095 115.616 115.700 0.017 0.000 2.382 11 S HA -0.257 4.213 4.470 -0.000 0.000 0.228 11 S C 1.758 176.322 174.600 -0.060 0.000 1.027 11 S CA 1.495 59.696 58.200 0.001 0.000 0.991 11 S CB -0.446 62.782 63.200 0.046 0.000 0.823 11 S HN 0.576 nan 8.310 nan 0.000 0.469 12 W N 1.148 122.312 121.300 -0.226 0.000 2.355 12 W HA -0.103 4.557 4.660 0.000 0.000 0.309 12 W C 1.752 178.036 176.519 -0.391 0.000 1.206 12 W CA 1.406 58.581 57.345 -0.284 0.000 1.284 12 W CB -0.947 28.328 29.460 -0.309 0.000 1.145 12 W HN 0.346 nan 8.180 nan 0.000 0.502 13 F N 1.317 120.611 119.950 -1.093 0.000 2.046 13 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 13 F C 2.346 177.594 175.800 -0.921 0.000 1.123 13 F CA 2.689 59.810 58.000 -1.466 0.000 1.199 13 F CB -1.128 36.868 39.000 -1.672 0.000 0.972 13 F HN -0.125 nan 8.300 nan 0.000 0.474 14 C N 0.910 119.897 119.300 -0.523 0.000 2.409 14 C HA -0.062 4.398 4.460 -0.000 0.000 0.288 14 C C 2.840 177.629 174.990 -0.335 0.000 1.395 14 C CA 1.082 59.904 59.018 -0.326 0.000 1.792 14 C CB -2.151 25.578 27.740 -0.020 0.000 1.847 14 C HN 0.749 nan 8.230 nan 0.000 0.534 15 G N -0.448 108.094 108.800 -0.430 0.000 2.777 15 G HA2 0.216 4.176 3.960 -0.000 0.000 0.211 15 G HA3 0.216 4.176 3.960 -0.000 0.000 0.211 15 G C 0.586 175.243 174.900 -0.406 0.000 1.149 15 G CA -0.149 44.752 45.100 -0.332 0.000 0.785 15 G HN 0.466 nan 8.290 nan 0.000 0.536 16 L N 0.614 121.454 121.223 -0.638 0.000 2.467 16 L HA 0.222 4.562 4.340 -0.000 0.000 0.270 16 L C 1.125 177.759 176.870 -0.393 0.000 1.205 16 L CA -0.743 53.753 54.840 -0.574 0.000 0.828 16 L CB 0.512 42.093 42.059 -0.797 0.000 1.101 16 L HN 0.154 nan 8.230 nan 0.000 0.479 17 R N 1.174 121.496 120.500 -0.297 0.000 2.522 17 R HA 0.239 4.579 4.340 -0.000 0.000 0.284 17 R C 0.886 177.024 176.300 -0.269 0.000 1.032 17 R CA 1.041 56.995 56.100 -0.243 0.000 1.049 17 R CB 0.220 30.400 30.300 -0.200 0.000 0.956 17 R HN 0.853 nan 8.270 nan 0.000 0.422 18 G N 3.327 111.962 108.800 -0.275 0.000 2.254 18 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 18 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 18 G C 0.089 174.936 174.900 -0.088 0.000 1.003 18 G CA 0.137 45.070 45.100 -0.278 0.000 0.622 18 G HN 0.649 nan 8.290 nan 0.000 0.507 19 N N 1.084 119.710 118.700 -0.123 0.000 2.320 19 N HA 0.336 5.076 4.740 -0.000 0.000 0.237 19 N C 1.271 176.874 175.510 0.156 0.000 1.129 19 N CA 0.534 53.627 53.050 0.072 0.000 0.854 19 N CB 0.522 38.758 38.487 -0.418 0.000 1.083 19 N HN 0.524 nan 8.380 nan 0.000 0.504 20 E N -0.305 119.931 120.200 0.058 0.000 2.204 20 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 20 E C 0.730 177.518 176.600 0.313 0.000 0.989 20 E CA 0.821 57.289 56.400 0.113 0.000 0.824 20 E CB -0.155 29.603 29.700 0.098 0.000 0.756 20 E HN 0.260 nan 8.360 nan 0.000 0.477 21 F N -0.315 119.733 119.950 0.163 0.000 2.502 21 F HA 0.099 4.626 4.527 0.000 0.000 0.298 21 F C 0.636 176.710 175.800 0.457 0.000 1.111 21 F CA -0.182 57.987 58.000 0.281 0.000 1.445 21 F CB -0.769 38.209 39.000 -0.036 0.000 1.081 21 F HN -0.110 nan 8.300 nan 0.000 0.558 22 F N -0.055 120.218 119.950 0.538 0.000 2.406 22 F HA 0.301 4.828 4.527 0.000 0.000 0.327 22 F C 0.967 176.981 175.800 0.357 0.000 1.153 22 F CA -1.078 57.089 58.000 0.278 0.000 1.218 22 F CB 0.485 39.551 39.000 0.110 0.000 1.215 22 F HN -0.055 nan 8.300 nan 0.000 0.570 23 C N -0.457 119.274 119.300 0.719 0.000 2.719 23 C HA 0.606 5.066 4.460 -0.000 0.000 0.327 23 C C -0.674 174.623 174.990 0.512 0.000 1.238 23 C CA -1.108 58.223 59.018 0.521 0.000 1.727 23 C CB 1.240 29.254 27.740 0.456 0.000 2.256 23 C HN 0.827 nan 8.230 nan 0.000 0.489 24 E N 1.435 121.850 120.200 0.360 0.000 2.129 24 E HA 0.362 4.712 4.350 -0.000 0.000 0.283 24 E C -0.420 176.321 176.600 0.235 0.000 1.080 24 E CA -0.207 56.378 56.400 0.309 0.000 0.867 24 E CB 1.181 30.998 29.700 0.194 0.000 1.056 24 E HN 0.549 nan 8.360 nan 0.000 0.404 25 V N 4.313 124.311 119.914 0.139 0.000 2.521 25 V HA -0.059 4.061 4.120 -0.000 0.000 0.286 25 V C 0.356 176.297 176.094 -0.254 0.000 1.034 25 V CA -0.249 61.753 62.300 -0.496 0.000 1.045 25 V CB 0.484 31.985 31.823 -0.538 0.000 0.974 25 V HN 0.613 nan 8.190 nan 0.000 0.480 26 D N 3.810 124.040 120.400 -0.283 0.000 2.487 26 D HA -0.025 4.615 4.640 -0.000 0.000 0.243 26 D C 1.141 177.468 176.300 0.045 0.000 1.154 26 D CA 0.342 54.354 54.000 0.019 0.000 0.876 26 D CB 0.843 41.739 40.800 0.160 0.000 1.161 26 D HN 0.748 nan 8.370 nan 0.000 0.478 27 E N 2.059 122.301 120.200 0.071 0.000 2.070 27 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 27 E C 1.243 177.889 176.600 0.077 0.000 1.004 27 E CA 1.477 57.919 56.400 0.070 0.000 0.805 27 E CB 0.227 29.964 29.700 0.062 0.000 0.744 27 E HN 0.558 nan 8.360 nan 0.000 0.451 28 D N -0.242 120.214 120.400 0.094 0.000 2.182 28 D HA -0.249 4.391 4.640 -0.000 0.000 0.201 28 D C 1.971 178.337 176.300 0.110 0.000 0.986 28 D CA 1.054 55.109 54.000 0.092 0.000 0.847 28 D CB -0.862 39.998 40.800 0.100 0.000 0.942 28 D HN 0.395 nan 8.370 nan 0.000 0.467 29 Y N 1.561 121.883 120.300 0.036 0.000 2.181 29 Y HA -0.105 4.445 4.550 -0.000 0.000 0.288 29 Y C 2.362 178.270 175.900 0.013 0.000 1.146 29 Y CA 1.371 59.501 58.100 0.051 0.000 1.164 29 Y CB -0.245 38.246 38.460 0.052 0.000 0.982 29 Y HN -0.124 nan 8.280 nan 0.000 0.515 30 I N 0.037 120.647 120.570 0.067 0.000 2.353 30 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 30 I C 2.160 178.246 176.117 -0.053 0.000 1.119 30 I CA 1.305 62.598 61.300 -0.012 0.000 1.417 30 I CB -0.508 37.513 38.000 0.036 0.000 1.078 30 I HN 0.310 nan 8.210 nan 0.000 0.421 31 Q N 0.124 119.912 119.800 -0.021 0.000 2.291 31 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 31 Q C 0.717 176.704 176.000 -0.022 0.000 0.970 31 Q CA 0.596 56.390 55.803 -0.016 0.000 0.876 31 Q CB -0.155 28.586 28.738 0.005 0.000 0.935 31 Q HN 0.366 nan 8.270 nan 0.000 0.455 32 D N 1.024 121.396 120.400 -0.047 0.000 2.344 32 D HA -0.005 4.635 4.640 -0.000 0.000 0.253 32 D C 0.329 176.608 176.300 -0.035 0.000 1.255 32 D CA 0.178 54.160 54.000 -0.030 0.000 0.894 32 D CB 0.778 41.555 40.800 -0.038 0.000 1.067 32 D HN 0.035 nan 8.370 nan 0.000 0.492 33 K N 2.813 123.223 120.400 0.018 0.000 2.113 33 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 33 K C 1.722 178.347 176.600 0.042 0.000 1.047 33 K CA 0.929 57.235 56.287 0.031 0.000 0.928 33 K CB -0.136 32.395 32.500 0.051 0.000 0.716 33 K HN 0.419 nan 8.250 nan 0.000 0.446 34 F N 2.814 122.719 119.950 -0.075 0.000 2.250 34 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 34 F C 1.504 177.245 175.800 -0.099 0.000 1.077 34 F CA 1.300 59.256 58.000 -0.072 0.000 1.348 34 F CB -0.136 38.829 39.000 -0.058 0.000 1.040 34 F HN 0.052 nan 8.300 nan 0.000 0.509 35 N N 0.389 118.921 118.700 -0.279 0.000 2.409 35 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 35 N C 1.555 176.878 175.510 -0.313 0.000 1.032 35 N CA 1.019 53.803 53.050 -0.443 0.000 0.898 35 N CB -0.155 37.855 38.487 -0.795 0.000 0.971 35 N HN 0.372 nan 8.380 nan 0.000 0.441 36 L N 1.044 122.144 121.223 -0.204 0.000 2.667 36 L HA 0.144 4.484 4.340 -0.000 0.000 0.232 36 L C 0.296 177.104 176.870 -0.104 0.000 1.138 36 L CA -0.132 54.652 54.840 -0.094 0.000 0.921 36 L CB -0.584 41.484 42.059 0.015 0.000 1.180 36 L HN -0.010 nan 8.230 nan 0.000 0.487 37 T N -1.103 113.351 114.554 -0.167 0.000 2.822 37 T HA 0.295 4.645 4.350 -0.000 0.000 0.288 37 T C 1.339 175.959 174.700 -0.134 0.000 0.991 37 T CA 0.580 62.592 62.100 -0.147 0.000 1.176 37 T CB 1.153 69.923 68.868 -0.165 0.000 0.951 37 T HN 0.536 nan 8.240 nan 0.000 0.526 38 G N 2.680 111.402 108.800 -0.130 0.000 2.279 38 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 38 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 38 G C 0.762 175.597 174.900 -0.108 0.000 1.015 38 G CA 0.124 45.159 45.100 -0.108 0.000 0.621 38 G HN 0.681 nan 8.290 nan 0.000 0.506 39 L N 1.858 123.022 121.223 -0.098 0.000 2.109 39 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 39 L C 2.734 179.532 176.870 -0.121 0.000 1.086 39 L CA 1.541 56.358 54.840 -0.039 0.000 0.760 39 L CB -0.538 41.555 42.059 0.055 0.000 0.910 39 L HN 0.588 nan 8.230 nan 0.000 0.437 40 N N 1.141 119.554 118.700 -0.480 0.000 2.513 40 N HA -0.208 4.532 4.740 -0.000 0.000 0.187 40 N C 0.798 176.011 175.510 -0.496 0.000 1.056 40 N CA 1.208 53.542 53.050 -1.193 0.000 0.907 40 N CB 0.046 37.448 38.487 -1.809 0.000 0.954 40 N HN 0.527 nan 8.380 nan 0.000 0.445 41 E N -0.347 119.700 120.200 -0.254 0.000 2.558 41 E HA 0.094 4.444 4.350 -0.000 0.000 0.205 41 E C 0.563 177.124 176.600 -0.064 0.000 1.006 41 E CA -0.083 56.234 56.400 -0.138 0.000 0.961 41 E CB 0.183 29.812 29.700 -0.118 0.000 1.044 41 E HN 0.523 nan 8.360 nan 0.000 0.465 42 Q N 0.339 120.119 119.800 -0.032 0.000 2.322 42 Q HA 0.154 4.494 4.340 -0.000 0.000 0.250 42 Q C 0.719 176.744 176.000 0.042 0.000 0.853 42 Q CA 0.254 56.065 55.803 0.013 0.000 0.951 42 Q CB 1.823 30.581 28.738 0.033 0.000 1.114 42 Q HN 0.210 nan 8.270 nan 0.000 0.523 43 V N -0.573 119.380 119.914 0.065 0.000 2.628 43 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 43 V C -2.746 173.370 176.094 0.037 0.000 1.045 43 V CA -2.581 59.764 62.300 0.075 0.000 0.905 43 V CB 1.704 33.596 31.823 0.114 0.000 0.997 43 V HN -0.080 nan 8.190 nan 0.000 0.436 44 P HA 0.318 nan 4.420 nan 0.000 0.278 44 P C -0.458 176.708 177.300 -0.223 0.000 1.238 44 P CA 0.306 63.254 63.100 -0.253 0.000 0.794 44 P CB 0.198 31.674 31.700 -0.374 0.000 0.955 45 H N -0.655 118.447 119.070 0.052 0.000 2.820 45 H HA -0.224 4.332 4.556 -0.000 0.000 0.295 45 H C 0.931 176.270 175.328 0.018 0.000 1.187 45 H CA 0.807 56.870 56.048 0.025 0.000 1.144 45 H CB -2.654 27.103 29.762 -0.008 0.000 1.354 45 H HN 0.596 nan 8.280 nan 0.000 0.395 46 Y N 1.565 121.864 120.300 -0.001 0.000 2.132 46 Y HA -0.346 4.204 4.550 -0.000 0.000 0.280 46 Y C 2.661 178.543 175.900 -0.030 0.000 1.193 46 Y CA 2.886 60.971 58.100 -0.026 0.000 1.157 46 Y CB -0.190 38.246 38.460 -0.039 0.000 0.966 46 Y HN 0.379 nan 8.280 nan 0.000 0.511 47 R N -0.083 120.436 120.500 0.031 0.000 2.070 47 R HA -0.222 4.118 4.340 -0.000 0.000 0.232 47 R C 2.267 178.475 176.300 -0.153 0.000 1.138 47 R CA 2.275 58.342 56.100 -0.056 0.000 0.936 47 R CB -0.339 29.990 30.300 0.048 0.000 0.839 47 R HN 0.482 nan 8.270 nan 0.000 0.429 48 Q N -0.286 119.462 119.800 -0.088 0.000 2.167 48 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 48 Q C 2.052 177.938 176.000 -0.190 0.000 0.970 48 Q CA 1.597 57.330 55.803 -0.116 0.000 0.855 48 Q CB -0.077 28.616 28.738 -0.076 0.000 0.911 48 Q HN 0.451 nan 8.270 nan 0.000 0.438 49 A N 0.766 123.462 122.820 -0.206 0.000 1.898 49 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 49 A C 2.007 179.336 177.584 -0.425 0.000 1.181 49 A CA 1.098 52.964 52.037 -0.286 0.000 0.620 49 A CB -0.542 18.330 19.000 -0.214 0.000 0.819 49 A HN 0.356 nan 8.150 nan 0.000 0.442 50 L N 0.133 121.058 121.223 -0.497 0.000 2.201 50 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 50 L C 1.413 178.070 176.870 -0.355 0.000 1.105 50 L CA 2.355 56.899 54.840 -0.494 0.000 0.775 50 L CB -0.779 40.889 42.059 -0.651 0.000 0.913 50 L HN 0.362 nan 8.230 nan 0.000 0.440 51 D N -1.033 119.188 120.400 -0.299 0.000 2.117 51 D HA -0.211 4.429 4.640 -0.000 0.000 0.198 51 D C 2.204 178.350 176.300 -0.256 0.000 0.982 51 D CA 1.564 55.431 54.000 -0.221 0.000 0.828 51 D CB -0.109 40.593 40.800 -0.165 0.000 0.967 51 D HN 0.359 nan 8.370 nan 0.000 0.464 52 M N -0.022 119.375 119.600 -0.340 0.000 2.117 52 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 52 M C 1.686 177.588 176.300 -0.663 0.000 1.065 52 M CA 1.353 56.392 55.300 -0.434 0.000 1.114 52 M CB 0.023 32.334 32.600 -0.480 0.000 1.361 52 M HN 0.028 nan 8.290 nan 0.000 0.408 53 I N 0.125 120.216 120.570 -0.797 0.000 2.286 53 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 53 I C 1.680 177.645 176.117 -0.253 0.000 1.115 53 I CA 1.110 61.930 61.300 -0.800 0.000 1.392 53 I CB -0.256 37.371 38.000 -0.623 0.000 1.065 53 I HN 0.337 nan 8.210 nan 0.000 0.418 54 L N 0.118 121.220 121.223 -0.202 0.000 2.611 54 L HA 0.073 4.413 4.340 -0.000 0.000 0.229 54 L C -0.294 176.547 176.870 -0.049 0.000 1.137 54 L CA 0.043 54.834 54.840 -0.082 0.000 0.901 54 L CB -0.288 41.719 42.059 -0.085 0.000 1.098 54 L HN 0.243 nan 8.230 nan 0.000 0.456 55 D N 1.551 121.914 120.400 -0.063 0.000 2.956 55 D HA -0.147 4.493 4.640 -0.000 0.000 0.240 55 D C -0.491 175.783 176.300 -0.044 0.000 1.141 55 D CA 0.845 54.827 54.000 -0.030 0.000 0.820 55 D CB -0.904 39.908 40.800 0.021 0.000 0.988 55 D HN 0.238 nan 8.370 nan 0.000 0.417 56 L N -0.156 121.024 121.223 -0.072 0.000 2.323 56 L HA 0.399 4.739 4.340 -0.000 0.000 0.265 56 L C 0.850 177.682 176.870 -0.063 0.000 1.012 56 L CA -1.190 53.613 54.840 -0.062 0.000 0.820 56 L CB 1.461 43.478 42.059 -0.070 0.000 1.334 56 L HN -0.125 nan 8.230 nan 0.000 0.427 57 E N 2.445 122.615 120.200 -0.050 0.000 2.729 57 E HA 0.028 4.378 4.350 -0.000 0.000 0.246 57 E C -2.072 174.494 176.600 -0.058 0.000 0.984 57 E CA -0.581 55.791 56.400 -0.048 0.000 0.951 57 E CB 0.050 29.727 29.700 -0.038 0.000 0.914 57 E HN 0.174 nan 8.360 nan 0.000 0.509 68 Q N 0.709 120.489 119.800 -0.035 0.000 2.482 68 Q HA 0.134 4.474 4.340 -0.000 0.000 0.209 68 Q C 0.747 176.685 176.000 -0.105 0.000 0.961 68 Q CA 1.195 56.959 55.803 -0.066 0.000 0.945 68 Q CB 0.313 29.022 28.738 -0.048 0.000 1.012 68 Q HN 0.386 nan 8.270 nan 0.000 0.515 69 S N -0.764 114.889 115.700 -0.077 0.000 3.186 69 S HA 0.018 4.488 4.470 -0.000 0.000 0.253 69 S C 0.849 175.419 174.600 -0.050 0.000 1.071 69 S CA 0.495 58.649 58.200 -0.077 0.000 0.796 69 S CB 0.031 63.200 63.200 -0.051 0.000 0.818 69 S HN 0.263 nan 8.310 nan 0.000 0.498 70 D N 2.279 122.670 120.400 -0.015 0.000 2.190 70 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 70 D C 1.762 178.085 176.300 0.038 0.000 0.992 70 D CA 1.172 55.186 54.000 0.023 0.000 0.854 70 D CB -0.263 40.557 40.800 0.034 0.000 0.936 70 D HN 0.379 nan 8.370 nan 0.000 0.462 71 L N 0.034 121.266 121.223 0.016 0.000 2.201 71 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 71 L C 2.188 179.113 176.870 0.092 0.000 1.105 71 L CA 0.651 55.532 54.840 0.069 0.000 0.775 71 L CB -0.232 41.876 42.059 0.082 0.000 0.913 71 L HN 0.130 nan 8.230 nan 0.000 0.440 72 I N -0.555 119.994 120.570 -0.034 0.000 2.406 72 I HA -0.182 3.988 4.170 -0.000 0.000 0.249 72 I C 2.291 178.412 176.117 0.006 0.000 1.122 72 I CA 0.875 62.157 61.300 -0.031 0.000 1.431 72 I CB -0.107 37.808 38.000 -0.141 0.000 1.087 72 I HN 0.257 nan 8.210 nan 0.000 0.424 73 E N 0.787 121.007 120.200 0.033 0.000 2.077 73 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 73 E C 2.138 178.826 176.600 0.148 0.000 0.989 73 E CA 1.183 57.645 56.400 0.104 0.000 0.800 73 E CB -0.101 29.683 29.700 0.141 0.000 0.746 73 E HN 0.560 nan 8.360 nan 0.000 0.452 74 Q N 0.351 120.232 119.800 0.136 0.000 2.167 74 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 74 Q C 2.175 178.250 176.000 0.125 0.000 0.970 74 Q CA 1.256 57.151 55.803 0.153 0.000 0.855 74 Q CB -0.120 28.705 28.738 0.144 0.000 0.911 74 Q HN 0.233 nan 8.270 nan 0.000 0.438 75 A N 1.196 124.076 122.820 0.101 0.000 1.898 75 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 75 A C 2.316 179.887 177.584 -0.022 0.000 1.181 75 A CA 1.401 53.479 52.037 0.068 0.000 0.620 75 A CB -0.741 18.323 19.000 0.107 0.000 0.819 75 A HN 0.378 nan 8.150 nan 0.000 0.442 76 A N -0.372 122.395 122.820 -0.088 0.000 1.933 76 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 76 A C 2.000 179.462 177.584 -0.202 0.000 1.175 76 A CA 1.773 53.642 52.037 -0.279 0.000 0.628 76 A CB -0.487 18.221 19.000 -0.487 0.000 0.814 76 A HN 0.665 nan 8.150 nan 0.000 0.444 77 E N -0.798 119.402 120.200 0.000 0.000 2.077 77 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 77 E C 2.032 178.581 176.600 -0.085 0.000 0.989 77 E CA 1.404 57.812 56.400 0.014 0.000 0.800 77 E CB -0.190 29.636 29.700 0.210 0.000 0.746 77 E HN 0.671 nan 8.360 nan 0.000 0.452 78 M N 0.320 119.921 119.600 0.002 0.000 2.132 78 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 78 M C 2.193 178.418 176.300 -0.125 0.000 1.065 78 M CA 1.008 56.313 55.300 0.008 0.000 1.122 78 M CB -0.013 32.678 32.600 0.152 0.000 1.365 78 M HN 0.267 nan 8.290 nan 0.000 0.411 79 L N -0.053 121.119 121.223 -0.084 0.000 2.046 79 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 79 L C 2.180 178.963 176.870 -0.146 0.000 1.077 79 L CA 1.940 56.731 54.840 -0.082 0.000 0.747 79 L CB -1.310 40.688 42.059 -0.101 0.000 0.896 79 L HN 0.461 nan 8.230 nan 0.000 0.432 80 Y N 0.270 120.373 120.300 -0.328 0.000 2.181 80 Y HA -0.074 4.476 4.550 -0.000 0.000 0.288 80 Y C 2.280 177.989 175.900 -0.318 0.000 1.146 80 Y CA 1.696 59.600 58.100 -0.328 0.000 1.164 80 Y CB -0.802 37.401 38.460 -0.429 0.000 0.982 80 Y HN 0.210 nan 8.280 nan 0.000 0.515 81 G N 0.439 108.894 108.800 -0.577 0.000 2.459 81 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 81 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 81 G C 1.694 176.371 174.900 -0.371 0.000 1.183 81 G CA 1.308 45.873 45.100 -0.891 0.000 0.776 81 G HN 0.449 nan 8.290 nan 0.000 0.552 82 L N 0.104 121.198 121.223 -0.214 0.000 2.079 82 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 82 L C 2.863 179.725 176.870 -0.012 0.000 1.081 82 L CA 0.683 55.539 54.840 0.026 0.000 0.752 82 L CB -0.399 41.697 42.059 0.063 0.000 0.896 82 L HN 0.224 nan 8.230 nan 0.000 0.433 83 I N -1.227 119.288 120.570 -0.091 0.000 2.252 83 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 83 I C 2.686 178.758 176.117 -0.074 0.000 1.102 83 I CA 1.076 62.351 61.300 -0.042 0.000 1.385 83 I CB -0.582 37.362 38.000 -0.093 0.000 1.064 83 I HN 0.355 nan 8.210 nan 0.000 0.414 84 H N 1.547 120.404 119.070 -0.354 0.000 2.352 84 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 84 H C 2.234 177.462 175.328 -0.166 0.000 1.097 84 H CA 1.860 57.727 56.048 -0.302 0.000 1.311 84 H CB 0.250 29.808 29.762 -0.341 0.000 1.377 84 H HN 0.347 nan 8.280 nan 0.000 0.504 85 A N 1.438 124.207 122.820 -0.085 0.000 1.883 85 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 85 A C 2.631 180.164 177.584 -0.086 0.000 1.186 85 A CA 1.752 53.737 52.037 -0.088 0.000 0.624 85 A CB -0.505 18.522 19.000 0.045 0.000 0.822 85 A HN 0.468 nan 8.150 nan 0.000 0.444 86 R N -2.490 118.001 120.500 -0.015 0.000 2.062 86 R HA -0.090 4.250 4.340 -0.000 0.000 0.229 86 R C 2.210 178.500 176.300 -0.017 0.000 1.128 86 R CA 1.425 57.547 56.100 0.037 0.000 0.960 86 R CB -0.625 29.759 30.300 0.140 0.000 0.855 86 R HN 0.618 nan 8.270 nan 0.000 0.432 87 Y N 2.623 122.751 120.300 -0.286 0.000 2.114 87 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 87 Y C 1.943 177.585 175.900 -0.429 0.000 1.165 87 Y CA 1.724 59.458 58.100 -0.610 0.000 1.148 87 Y CB -0.339 37.688 38.460 -0.722 0.000 0.972 87 Y HN 0.086 nan 8.280 nan 0.000 0.504 88 I N -1.823 118.454 120.570 -0.489 0.000 3.528 88 I HA -0.046 4.124 4.170 -0.000 0.000 0.298 88 I C 0.972 176.982 176.117 -0.177 0.000 1.281 88 I CA 0.863 61.873 61.300 -0.483 0.000 1.269 88 I CB -0.555 37.010 38.000 -0.726 0.000 1.013 88 I HN 0.221 nan 8.210 nan 0.000 0.512 89 L N 0.772 121.901 121.223 -0.156 0.000 2.609 89 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 89 L C 1.296 178.121 176.870 -0.075 0.000 1.087 89 L CA 0.138 54.954 54.840 -0.040 0.000 0.874 89 L CB 0.081 42.135 42.059 -0.009 0.000 1.114 89 L HN 0.412 nan 8.230 nan 0.000 0.488 90 T N -3.607 110.848 114.554 -0.166 0.000 2.904 90 T HA 0.114 4.464 4.350 -0.000 0.000 0.290 90 T C 1.131 175.736 174.700 -0.158 0.000 1.018 90 T CA -0.576 61.443 62.100 -0.135 0.000 1.075 90 T CB 0.950 69.723 68.868 -0.157 0.000 0.986 90 T HN 0.025 nan 8.240 nan 0.000 0.523 91 N N 0.922 119.573 118.700 -0.082 0.000 2.192 91 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 91 N C 1.869 177.333 175.510 -0.076 0.000 1.013 91 N CA 0.735 53.751 53.050 -0.057 0.000 0.863 91 N CB -0.258 38.214 38.487 -0.024 0.000 0.990 91 N HN 0.509 nan 8.380 nan 0.000 0.430 92 R N 1.168 121.590 120.500 -0.129 0.000 2.073 92 R HA -0.010 4.330 4.340 -0.000 0.000 0.229 92 R C 2.136 178.258 176.300 -0.297 0.000 1.120 92 R CA 1.267 57.286 56.100 -0.134 0.000 0.967 92 R CB -0.961 29.305 30.300 -0.057 0.000 0.862 92 R HN 0.214 nan 8.270 nan 0.000 0.436 93 G N 1.440 109.833 108.800 -0.679 0.000 2.433 93 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 93 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 93 G C 1.730 176.438 174.900 -0.320 0.000 1.186 93 G CA 0.862 45.438 45.100 -0.873 0.000 0.779 93 G HN 0.313 nan 8.290 nan 0.000 0.543 94 I N 1.555 122.010 120.570 -0.192 0.000 2.248 94 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 94 I C 3.301 179.399 176.117 -0.032 0.000 1.107 94 I CA 1.006 62.294 61.300 -0.020 0.000 1.373 94 I CB -0.266 37.741 38.000 0.012 0.000 1.055 94 I HN 0.265 nan 8.210 nan 0.000 0.418 95 A N 0.297 123.099 122.820 -0.030 0.000 1.883 95 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 95 A C 2.272 179.842 177.584 -0.023 0.000 1.186 95 A CA 1.664 53.688 52.037 -0.022 0.000 0.624 95 A CB -0.619 18.391 19.000 0.016 0.000 0.822 95 A HN 0.487 nan 8.150 nan 0.000 0.444 96 Q N -1.337 118.463 119.800 0.001 0.000 2.050 96 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 96 Q C 2.216 178.277 176.000 0.101 0.000 0.980 96 Q CA 1.445 57.285 55.803 0.062 0.000 0.840 96 Q CB -0.287 28.516 28.738 0.108 0.000 0.898 96 Q HN 0.555 nan 8.270 nan 0.000 0.424 97 M N 0.311 119.978 119.600 0.111 0.000 2.117 97 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 97 M C 2.235 178.676 176.300 0.235 0.000 1.065 97 M CA 0.960 56.410 55.300 0.249 0.000 1.114 97 M CB -0.958 31.798 32.600 0.260 0.000 1.361 97 M HN 0.235 nan 8.290 nan 0.000 0.408 98 L N 0.825 122.064 121.223 0.027 0.000 2.127 98 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 98 L C 2.265 179.143 176.870 0.013 0.000 1.089 98 L CA 1.956 56.723 54.840 -0.122 0.000 0.757 98 L CB -0.772 41.006 42.059 -0.469 0.000 0.899 98 L HN 0.221 nan 8.230 nan 0.000 0.434 99 E N 0.296 120.514 120.200 0.030 0.000 2.017 99 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 99 E C 2.127 178.766 176.600 0.064 0.000 0.997 99 E CA 1.896 58.323 56.400 0.045 0.000 0.804 99 E CB -0.200 29.528 29.700 0.046 0.000 0.757 99 E HN 0.519 nan 8.360 nan 0.000 0.448 100 K N -0.715 119.731 120.400 0.076 0.000 2.103 100 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 100 K C 2.303 178.875 176.600 -0.046 0.000 1.048 100 K CA 1.497 57.748 56.287 -0.060 0.000 0.930 100 K CB -0.529 31.866 32.500 -0.174 0.000 0.716 100 K HN 0.203 nan 8.250 nan 0.000 0.444 101 Y N 2.486 122.846 120.300 0.101 0.000 2.128 101 Y HA -0.270 4.280 4.550 -0.000 0.000 0.284 101 Y C 2.029 177.971 175.900 0.070 0.000 1.154 101 Y CA 1.672 59.877 58.100 0.176 0.000 1.149 101 Y CB -0.293 38.254 38.460 0.146 0.000 0.976 101 Y HN 0.086 nan 8.280 nan 0.000 0.505 102 Q N -0.659 119.150 119.800 0.014 0.000 2.291 102 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 102 Q C 1.624 177.593 176.000 -0.051 0.000 0.976 102 Q CA 1.234 57.008 55.803 -0.049 0.000 0.875 102 Q CB 0.001 28.779 28.738 0.068 0.000 0.927 102 Q HN 0.511 nan 8.270 nan 0.000 0.450 103 Q N -1.107 118.660 119.800 -0.054 0.000 2.360 103 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 103 Q C 0.931 176.892 176.000 -0.064 0.000 0.915 103 Q CA 0.748 56.524 55.803 -0.044 0.000 0.943 103 Q CB 0.855 29.561 28.738 -0.053 0.000 1.064 103 Q HN 0.471 nan 8.270 nan 0.000 0.511 104 G N 1.839 110.550 108.800 -0.148 0.000 2.179 104 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 104 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 104 G C 0.324 175.012 174.900 -0.354 0.000 1.010 104 G CA 0.550 45.468 45.100 -0.303 0.000 0.736 104 G HN 0.286 nan 8.290 nan 0.000 0.513 105 D N -0.585 119.582 120.400 -0.389 0.000 2.265 105 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 105 D C 1.810 177.800 176.300 -0.515 0.000 0.977 105 D CA 0.990 54.701 54.000 -0.481 0.000 0.871 105 D CB -0.194 40.187 40.800 -0.698 0.000 0.925 105 D HN 0.539 nan 8.370 nan 0.000 0.485 106 F N -0.505 119.332 119.950 -0.188 0.000 2.721 106 F HA 0.391 4.918 4.527 -0.000 0.000 0.301 106 F C 1.562 177.143 175.800 -0.365 0.000 1.096 106 F CA 0.316 58.059 58.000 -0.429 0.000 1.308 106 F CB 0.173 38.871 39.000 -0.502 0.000 1.086 106 F HN -0.068 nan 8.300 nan 0.000 0.587 107 G N -0.297 108.325 108.800 -0.297 0.000 2.592 107 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.684 107 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.684 107 G C -1.478 173.043 174.900 -0.633 0.000 1.291 107 G CA -1.267 43.612 45.100 -0.369 0.000 0.891 107 G HN 0.032 nan 8.290 nan 0.000 0.544 108 Y N -1.158 119.139 120.300 -0.004 0.000 2.468 108 Y HA 0.589 5.139 4.550 0.000 0.000 0.342 108 Y C 1.221 177.061 175.900 -0.100 0.000 1.021 108 Y CA -0.517 57.559 58.100 -0.040 0.000 1.079 108 Y CB 1.676 40.108 38.460 -0.046 0.000 1.226 108 Y HN 0.880 nan 8.280 nan 0.000 0.460 109 C N 5.861 125.160 119.300 -0.001 0.000 2.596 109 C HA 0.061 4.521 4.460 -0.000 0.000 0.414 109 C C -0.622 174.243 174.990 -0.208 0.000 1.396 109 C CA -1.099 57.793 59.018 -0.210 0.000 1.698 109 C CB -0.033 27.595 27.740 -0.188 0.000 2.572 109 C HN 0.721 nan 8.230 nan 0.000 0.604 110 P HA -0.043 nan 4.420 nan 0.000 0.231 110 P C 0.218 177.407 177.300 -0.185 0.000 1.168 110 P CA 0.666 63.635 63.100 -0.218 0.000 0.779 110 P CB -0.024 31.552 31.700 -0.207 0.000 0.844 111 R N 0.252 120.620 120.500 -0.220 0.000 2.538 111 R HA 0.058 4.398 4.340 -0.000 0.000 0.282 111 R C 1.476 177.685 176.300 -0.151 0.000 1.009 111 R CA -0.321 55.707 56.100 -0.120 0.000 1.063 111 R CB 0.632 30.909 30.300 -0.037 0.000 0.945 111 R HN -0.069 nan 8.270 nan 0.000 0.414 112 V N 3.957 123.722 119.914 -0.248 0.000 2.392 112 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 112 V C 1.226 177.098 176.094 -0.371 0.000 1.059 112 V CA 1.730 63.806 62.300 -0.374 0.000 1.051 112 V CB -0.499 30.971 31.823 -0.588 0.000 0.658 112 V HN 0.718 nan 8.190 nan 0.000 0.455 113 Y N -2.078 118.211 120.300 -0.017 0.000 2.546 113 Y HA 0.018 4.568 4.550 0.000 0.000 0.287 113 Y C 2.326 178.215 175.900 -0.020 0.000 1.158 113 Y CA 0.008 58.099 58.100 -0.016 0.000 1.307 113 Y CB -0.954 37.501 38.460 -0.009 0.000 1.036 113 Y HN 0.220 nan 8.280 nan 0.000 0.532 114 C N -0.008 119.329 119.300 0.061 0.000 2.562 114 C HA -0.006 4.454 4.460 -0.000 0.000 0.266 114 C C 0.788 175.787 174.990 0.014 0.000 1.382 114 C CA 0.236 59.272 59.018 0.029 0.000 1.742 114 C CB -1.468 26.262 27.740 -0.017 0.000 1.812 114 C HN 0.548 nan 8.230 nan 0.000 0.559 115 E N 1.308 121.507 120.200 -0.002 0.000 2.183 115 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 115 E C -0.146 176.436 176.600 -0.030 0.000 1.364 115 E CA 0.218 56.606 56.400 -0.020 0.000 0.700 115 E CB -1.585 28.117 29.700 0.003 0.000 1.106 115 E HN 0.663 nan 8.360 nan 0.000 0.347 116 N N -0.014 118.666 118.700 -0.034 0.000 2.725 116 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 116 N C -0.064 175.517 175.510 0.119 0.000 1.031 116 N CA 1.527 54.573 53.050 -0.006 0.000 0.720 116 N CB -0.443 37.921 38.487 -0.204 0.000 0.930 116 N HN 0.576 nan 8.380 nan 0.000 0.543 117 Q N 1.547 121.409 119.800 0.103 0.000 2.297 117 Q HA 0.243 4.583 4.340 -0.000 0.000 0.267 117 Q C -2.276 173.834 176.000 0.184 0.000 1.006 117 Q CA -1.040 54.837 55.803 0.122 0.000 0.896 117 Q CB 0.773 29.551 28.738 0.066 0.000 1.186 117 Q HN 0.222 nan 8.270 nan 0.000 0.392 118 P HA -0.004 nan 4.420 nan 0.000 0.271 118 P C -0.786 176.624 177.300 0.184 0.000 1.218 118 P CA 0.327 63.436 63.100 0.015 0.000 0.780 118 P CB 0.741 32.297 31.700 -0.240 0.000 0.901 119 M N 1.739 121.411 119.600 0.121 0.000 2.706 119 M HA 0.458 4.938 4.480 -0.000 0.000 0.304 119 M C -0.139 176.289 176.300 0.214 0.000 1.217 119 M CA -1.168 54.238 55.300 0.177 0.000 0.922 119 M CB 0.993 33.606 32.600 0.023 0.000 1.637 119 M HN 0.115 nan 8.290 nan 0.000 0.492 120 L N 2.014 123.267 121.223 0.049 0.000 2.342 120 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 120 L C -2.215 174.425 176.870 -0.383 0.000 1.008 120 L CA -1.968 52.709 54.840 -0.272 0.000 0.818 120 L CB 1.365 43.304 42.059 -0.199 0.000 1.296 120 L HN 0.372 nan 8.230 nan 0.000 0.427 121 P HA 0.399 nan 4.420 nan 0.000 0.274 121 P C -0.819 176.353 177.300 -0.214 0.000 1.237 121 P CA -0.280 62.423 63.100 -0.661 0.000 0.793 121 P CB 2.322 33.368 31.700 -1.089 0.000 0.977 122 I N -0.558 119.911 120.570 -0.168 0.000 2.984 122 I HA 0.584 4.754 4.170 -0.000 0.000 0.303 122 I C -1.044 175.080 176.117 0.012 0.000 1.381 122 I CA -0.853 60.452 61.300 0.009 0.000 0.988 122 I CB 2.317 40.327 38.000 0.016 0.000 1.307 122 I HN 0.465 nan 8.210 nan 0.000 0.460 123 G N 4.676 113.520 108.800 0.072 0.000 2.416 123 G HA2 0.527 4.487 3.960 -0.000 0.000 0.329 123 G HA3 0.527 4.487 3.960 -0.000 0.000 0.329 123 G C 0.059 174.978 174.900 0.032 0.000 1.173 123 G CA -0.524 44.615 45.100 0.066 0.000 0.929 123 G HN 0.646 nan 8.290 nan 0.000 0.475 124 L N 0.579 121.812 121.223 0.017 0.000 2.492 124 L HA 0.222 4.562 4.340 -0.000 0.000 0.223 124 L C 1.311 178.184 176.870 0.005 0.000 1.132 124 L CA 0.525 55.367 54.840 0.005 0.000 0.850 124 L CB 0.258 42.315 42.059 -0.003 0.000 0.966 124 L HN 0.485 nan 8.230 nan 0.000 0.454 125 S N -1.669 114.039 115.700 0.012 0.000 2.570 125 S HA 0.261 4.731 4.470 -0.000 0.000 0.270 125 S C -0.477 174.136 174.600 0.021 0.000 1.149 125 S CA -0.728 57.478 58.200 0.010 0.000 0.837 125 S CB 1.576 64.779 63.200 0.004 0.000 1.124 125 S HN 0.060 nan 8.310 nan 0.000 0.465 126 D N 1.714 122.127 120.400 0.021 0.000 2.349 126 D HA 0.250 4.890 4.640 -0.000 0.000 0.214 126 D C 0.057 176.378 176.300 0.034 0.000 1.063 126 D CA 0.369 54.389 54.000 0.034 0.000 0.847 126 D CB 0.276 41.094 40.800 0.030 0.000 0.933 126 D HN 0.499 nan 8.370 nan 0.000 0.513 127 I N 2.593 123.176 120.570 0.021 0.000 2.325 127 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 127 I C -2.257 173.869 176.117 0.014 0.000 1.019 127 I CA -1.958 59.355 61.300 0.023 0.000 1.302 127 I CB 1.134 39.143 38.000 0.016 0.000 1.401 127 I HN -0.423 nan 8.210 nan 0.000 0.485 128 P HA 0.029 nan 4.420 nan 0.000 0.267 128 P C 0.893 178.198 177.300 0.008 0.000 1.200 128 P CA 0.640 63.744 63.100 0.006 0.000 0.772 128 P CB 0.625 32.379 31.700 0.091 0.000 0.855 129 G N 1.469 110.262 108.800 -0.012 0.000 2.205 129 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.261 129 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.261 129 G C 1.154 176.057 174.900 0.006 0.000 0.980 129 G CA 0.134 45.242 45.100 0.013 0.000 0.632 129 G HN 0.484 nan 8.290 nan 0.000 0.533 130 E N 0.226 120.423 120.200 -0.004 0.000 2.016 130 E HA 0.399 4.749 4.350 -0.000 0.000 0.190 130 E C 1.468 178.064 176.600 -0.007 0.000 0.985 130 E CA 1.567 57.965 56.400 -0.003 0.000 0.802 130 E CB -0.126 29.573 29.700 -0.002 0.000 0.762 130 E HN 1.327 nan 8.360 nan 0.000 0.448 131 A N 0.092 122.904 122.820 -0.013 0.000 2.587 131 A HA 0.583 4.903 4.320 -0.000 0.000 0.293 131 A C -0.422 177.156 177.584 -0.011 0.000 1.087 131 A CA -0.704 51.325 52.037 -0.013 0.000 0.692 131 A CB 1.255 20.248 19.000 -0.012 0.000 1.291 131 A HN -0.034 nan 8.150 nan 0.000 0.407 132 M N 0.893 120.489 119.600 -0.006 0.000 2.227 132 M HA 0.291 4.771 4.480 -0.000 0.000 0.316 132 M C 0.600 176.918 176.300 0.029 0.000 1.144 132 M CA -0.542 54.769 55.300 0.019 0.000 1.121 132 M CB 1.001 33.609 32.600 0.014 0.000 1.440 132 M HN 0.590 nan 8.290 nan 0.000 0.473 133 V N 3.592 123.537 119.914 0.052 0.000 2.763 133 V HA 0.040 4.160 4.120 -0.000 0.000 0.306 133 V C 0.206 176.305 176.094 0.008 0.000 1.059 133 V CA 0.478 62.771 62.300 -0.012 0.000 1.138 133 V CB 0.128 31.856 31.823 -0.158 0.000 0.940 133 V HN 0.685 nan 8.190 nan 0.000 0.489 134 K N 5.572 125.951 120.400 -0.035 0.000 2.313 134 K HA 0.649 4.969 4.320 -0.000 0.000 0.235 134 K C -1.119 175.454 176.600 -0.046 0.000 1.035 134 K CA -0.704 55.586 56.287 0.003 0.000 0.868 134 K CB 1.841 34.350 32.500 0.016 0.000 1.232 134 K HN 0.609 nan 8.250 nan 0.000 0.459 135 L N 1.182 122.422 121.223 0.028 0.000 2.341 135 L HA 0.404 4.744 4.340 -0.000 0.000 0.278 135 L C -0.983 175.982 176.870 0.158 0.000 1.005 135 L CA -1.116 53.730 54.840 0.010 0.000 0.818 135 L CB 1.262 43.319 42.059 -0.003 0.000 1.259 135 L HN 0.486 nan 8.230 nan 0.000 0.418 136 Y N 3.396 123.700 120.300 0.005 0.000 2.342 136 Y HA 0.378 4.928 4.550 -0.000 0.000 0.338 136 Y C -0.239 175.725 175.900 0.107 0.000 0.965 136 Y CA -0.833 57.307 58.100 0.066 0.000 1.159 136 Y CB 1.359 39.829 38.460 0.018 0.000 1.157 136 Y HN 0.662 nan 8.280 nan 0.000 0.486 137 C N 10.552 129.607 119.300 -0.407 0.000 2.394 137 C HA 0.391 4.851 4.460 -0.000 0.000 0.362 137 C C -1.105 173.451 174.990 -0.722 0.000 1.268 137 C CA -2.071 56.746 59.018 -0.335 0.000 1.828 137 C CB 0.224 27.889 27.740 -0.124 0.000 2.442 137 C HN 0.845 nan 8.230 nan 0.000 0.549 138 P HA -0.084 nan 4.420 nan 0.000 0.233 138 P C 1.127 178.296 177.300 -0.219 0.000 1.167 138 P CA 1.170 64.102 63.100 -0.281 0.000 0.770 138 P CB 0.140 31.788 31.700 -0.085 0.000 0.837 139 K N 0.582 120.896 120.400 -0.143 0.000 2.029 139 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 139 K C 1.958 178.517 176.600 -0.069 0.000 1.042 139 K CA 1.698 57.937 56.287 -0.080 0.000 0.949 139 K CB -0.290 32.194 32.500 -0.027 0.000 0.740 139 K HN 0.207 nan 8.250 nan 0.000 0.442 140 C N 0.550 119.814 119.300 -0.059 0.000 2.626 140 C HA 0.408 4.868 4.460 -0.000 0.000 0.266 140 C C 0.987 175.954 174.990 -0.039 0.000 1.317 140 C CA -0.592 58.419 59.018 -0.012 0.000 1.716 140 C CB -1.188 26.587 27.740 0.057 0.000 1.819 140 C HN 0.620 nan 8.230 nan 0.000 0.578 141 M N 1.400 120.908 119.600 -0.153 0.000 2.253 141 M HA -0.174 4.306 4.480 -0.000 0.000 0.199 141 M C -0.513 175.762 176.300 -0.041 0.000 0.342 141 M CA 1.119 56.324 55.300 -0.158 0.000 0.417 141 M CB -1.756 30.874 32.600 0.050 0.000 1.338 141 M HN 0.649 nan 8.290 nan 0.000 0.920 142 D N -0.667 119.678 120.400 -0.092 0.000 2.497 142 D HA 0.730 5.370 4.640 -0.000 0.000 0.243 142 D C -0.877 175.370 176.300 -0.088 0.000 1.039 142 D CA -0.371 53.590 54.000 -0.066 0.000 1.052 142 D CB 2.317 43.036 40.800 -0.135 0.000 1.344 142 D HN -0.035 nan 8.370 nan 0.000 0.553 143 V N 2.235 122.006 119.914 -0.238 0.000 2.417 143 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 143 V C -0.912 174.919 176.094 -0.439 0.000 1.024 143 V CA -0.485 61.726 62.300 -0.148 0.000 0.861 143 V CB 0.936 32.745 31.823 -0.023 0.000 0.985 143 V HN 0.405 nan 8.190 nan 0.000 0.436 144 Y N 1.183 121.493 120.300 0.017 0.000 2.598 144 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 144 Y C 0.721 176.639 175.900 0.029 0.000 1.038 144 Y CA -0.933 57.178 58.100 0.018 0.000 1.100 144 Y CB 1.787 40.257 38.460 0.016 0.000 1.281 144 Y HN 0.460 nan 8.280 nan 0.000 0.488 145 T N 3.809 118.482 114.554 0.197 0.000 2.806 145 T HA 0.321 4.671 4.350 -0.000 0.000 0.290 145 T C -2.539 172.299 174.700 0.230 0.000 0.966 145 T CA -1.345 60.847 62.100 0.152 0.000 1.060 145 T CB 0.665 69.576 68.868 0.072 0.000 0.927 145 T HN 0.223 nan 8.240 nan 0.000 0.485 146 P HA 0.038 nan 4.420 nan 0.000 0.264 146 P C 0.893 178.386 177.300 0.322 0.000 1.183 146 P CA -0.193 63.099 63.100 0.320 0.000 0.763 146 P CB 0.570 32.514 31.700 0.406 0.000 0.807 147 K N 1.178 121.714 120.400 0.227 0.000 2.097 147 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 147 K C 0.889 177.559 176.600 0.117 0.000 1.049 147 K CA 0.940 57.328 56.287 0.169 0.000 0.933 147 K CB -0.257 32.315 32.500 0.121 0.000 0.717 147 K HN 0.293 nan 8.250 nan 0.000 0.442 148 S N 1.113 116.867 115.700 0.090 0.000 2.513 148 S HA 0.082 4.552 4.470 -0.000 0.000 0.276 148 S C 0.909 175.259 174.600 -0.418 0.000 1.254 148 S CA -0.432 57.717 58.200 -0.084 0.000 1.053 148 S CB 1.268 64.419 63.200 -0.081 0.000 0.958 148 S HN 0.446 nan 8.310 nan 0.000 0.491 149 S N 4.966 120.384 115.700 -0.469 0.000 2.507 149 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 149 S C 1.730 176.052 174.600 -0.463 0.000 0.988 149 S CA 0.663 58.419 58.200 -0.739 0.000 0.944 149 S CB -0.423 62.680 63.200 -0.162 0.000 0.762 149 S HN 0.894 nan 8.310 nan 0.000 0.526 150 R N 1.062 121.312 120.500 -0.416 0.000 2.237 150 R HA -0.035 4.305 4.340 -0.000 0.000 0.219 150 R C 0.909 176.955 176.300 -0.423 0.000 1.080 150 R CA 1.608 57.470 56.100 -0.397 0.000 0.995 150 R CB -0.657 29.326 30.300 -0.528 0.000 0.875 150 R HN 0.597 nan 8.270 nan 0.000 0.462 151 H N -1.042 117.889 119.070 -0.233 0.000 2.549 151 H HA 0.189 4.745 4.556 -0.000 0.000 0.279 151 H C 0.272 175.628 175.328 0.046 0.000 1.018 151 H CA -0.084 55.864 56.048 -0.165 0.000 1.175 151 H CB 0.380 29.975 29.762 -0.277 0.000 1.485 151 H HN 0.452 nan 8.280 nan 0.000 0.543 152 H N -0.644 118.462 119.070 0.059 0.000 2.547 152 H HA 0.039 4.595 4.556 -0.000 0.000 0.274 152 H C 0.410 175.494 175.328 -0.407 0.000 1.024 152 H CA 0.262 56.221 56.048 -0.147 0.000 1.155 152 H CB 0.357 29.981 29.762 -0.231 0.000 1.344 152 H HN 0.531 nan 8.280 nan 0.000 0.598 153 H N -1.499 117.677 119.070 0.177 0.000 3.052 153 H HA 0.152 4.708 4.556 -0.000 0.000 0.257 153 H C -0.080 175.360 175.328 0.186 0.000 1.193 153 H CA -0.174 55.964 56.048 0.149 0.000 1.072 153 H CB 0.874 30.704 29.762 0.113 0.000 1.685 153 H HN -0.004 nan 8.280 nan 0.000 0.630 154 T N 1.698 116.422 114.554 0.283 0.000 2.728 154 T HA 0.020 4.370 4.350 -0.000 0.000 0.296 154 T C -0.028 174.820 174.700 0.247 0.000 0.940 154 T CA -0.569 61.746 62.100 0.358 0.000 1.013 154 T CB 0.939 70.024 68.868 0.362 0.000 0.912 154 T HN 0.269 nan 8.240 nan 0.000 0.484 155 D N 2.482 122.971 120.400 0.148 0.000 2.458 155 D HA 0.044 4.684 4.640 -0.000 0.000 0.243 155 D C 1.352 177.622 176.300 -0.050 0.000 1.146 155 D CA 0.126 54.045 54.000 -0.135 0.000 0.877 155 D CB 1.260 41.701 40.800 -0.599 0.000 1.176 155 D HN 0.690 nan 8.370 nan 0.000 0.461 156 G N 2.806 111.614 108.800 0.013 0.000 2.534 156 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 156 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 156 G C 1.374 176.371 174.900 0.162 0.000 1.128 156 G CA 0.716 45.899 45.100 0.139 0.000 0.784 156 G HN 0.588 nan 8.290 nan 0.000 0.542 157 A N 0.217 123.021 122.820 -0.027 0.000 2.125 157 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 157 A C 1.795 179.480 177.584 0.168 0.000 1.156 157 A CA 0.749 52.798 52.037 0.019 0.000 0.671 157 A CB -0.442 18.529 19.000 -0.049 0.000 0.794 157 A HN 0.380 nan 8.150 nan 0.000 0.459 158 Y N -2.016 118.382 120.300 0.162 0.000 2.578 158 Y HA 0.177 4.727 4.550 -0.000 0.000 0.297 158 Y C 0.900 176.553 175.900 -0.412 0.000 1.176 158 Y CA -0.358 57.718 58.100 -0.039 0.000 1.315 158 Y CB -0.663 37.820 38.460 0.037 0.000 1.031 158 Y HN 0.408 nan 8.280 nan 0.000 0.524 159 F N -1.437 118.613 119.950 0.166 0.000 2.819 159 F HA 0.492 5.019 4.527 -0.000 0.000 0.325 159 F C 1.485 177.293 175.800 0.014 0.000 1.041 159 F CA 0.089 58.097 58.000 0.013 0.000 1.184 159 F CB 0.139 39.103 39.000 -0.059 0.000 1.019 159 F HN -0.078 nan 8.300 nan 0.000 0.590 160 G N 0.885 109.802 108.800 0.196 0.000 2.787 160 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.685 160 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.685 160 G C 0.709 175.677 174.900 0.114 0.000 1.437 160 G CA -0.012 45.164 45.100 0.127 0.000 0.872 160 G HN 0.391 nan 8.290 nan 0.000 0.566 161 T N -2.344 112.244 114.554 0.058 0.000 3.067 161 T HA 0.346 4.696 4.350 -0.000 0.000 0.257 161 T C 2.005 176.698 174.700 -0.012 0.000 1.105 161 T CA 1.486 63.596 62.100 0.018 0.000 1.104 161 T CB 0.486 69.350 68.868 -0.006 0.000 0.925 161 T HN 1.836 nan 8.240 nan 0.000 0.498 162 G N -0.145 108.661 108.800 0.010 0.000 3.277 162 G HA2 0.269 4.229 3.960 -0.000 0.000 0.243 162 G HA3 0.269 4.229 3.960 -0.000 0.000 0.243 162 G C 0.683 175.594 174.900 0.018 0.000 1.107 162 G CA -0.322 44.765 45.100 -0.021 0.000 0.771 162 G HN 0.373 nan 8.290 nan 0.000 0.544 163 F N 2.980 122.884 119.950 -0.077 0.000 2.051 163 F HA 0.036 4.563 4.527 0.000 0.000 0.296 163 F C -0.278 175.428 175.800 -0.157 0.000 1.122 163 F CA 0.848 58.783 58.000 -0.108 0.000 1.201 163 F CB -0.895 38.046 39.000 -0.099 0.000 0.978 163 F HN 0.054 nan 8.300 nan 0.000 0.472 164 P HA -0.239 nan 4.420 nan 0.000 0.216 164 P C 1.740 178.762 177.300 -0.463 0.000 1.153 164 P CA 2.207 64.853 63.100 -0.756 0.000 0.858 164 P CB -0.479 30.901 31.700 -0.532 0.000 0.789 165 H N -0.928 117.931 119.070 -0.352 0.000 2.321 165 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 165 H C 1.838 177.063 175.328 -0.173 0.000 1.087 165 H CA 1.573 57.517 56.048 -0.173 0.000 1.319 165 H CB -0.669 29.005 29.762 -0.148 0.000 1.379 165 H HN -0.062 nan 8.280 nan 0.000 0.501 166 M N 0.735 120.319 119.600 -0.028 0.000 2.082 166 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 166 M C 2.803 178.957 176.300 -0.243 0.000 1.069 166 M CA 1.114 56.376 55.300 -0.063 0.000 1.102 166 M CB -1.167 31.407 32.600 -0.045 0.000 1.336 166 M HN 0.396 nan 8.290 nan 0.000 0.404 167 L N -0.587 120.328 121.223 -0.513 0.000 2.012 167 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 167 L C 2.013 178.594 176.870 -0.481 0.000 1.073 167 L CA 1.636 56.121 54.840 -0.590 0.000 0.748 167 L CB -0.448 40.965 42.059 -1.076 0.000 0.891 167 L HN 0.091 nan 8.230 nan 0.000 0.431 168 F N -1.088 118.692 119.950 -0.282 0.000 2.407 168 F HA -0.122 4.405 4.527 0.000 0.000 0.299 168 F C 2.243 177.934 175.800 -0.182 0.000 1.097 168 F CA 0.653 58.540 58.000 -0.188 0.000 1.422 168 F CB -0.461 38.417 39.000 -0.204 0.000 1.067 168 F HN 0.101 nan 8.300 nan 0.000 0.539 169 M N -0.723 118.803 119.600 -0.123 0.000 2.156 169 M HA -0.090 4.390 4.480 -0.000 0.000 0.264 169 M C 2.259 178.505 176.300 -0.090 0.000 1.067 169 M CA 1.157 56.388 55.300 -0.116 0.000 1.131 169 M CB -1.003 31.530 32.600 -0.111 0.000 1.368 169 M HN -0.035 nan 8.290 nan 0.000 0.416 170 V N -1.029 118.804 119.914 -0.134 0.000 2.871 170 V HA -0.149 3.971 4.120 -0.000 0.000 0.256 170 V C 0.733 176.557 176.094 -0.451 0.000 1.082 170 V CA 1.081 63.227 62.300 -0.258 0.000 1.105 170 V CB -0.635 31.028 31.823 -0.267 0.000 0.713 170 V HN 0.386 nan 8.190 nan 0.000 0.473 171 H N -1.288 117.767 119.070 -0.025 0.000 2.439 171 H HA 0.237 4.793 4.556 -0.000 0.000 0.230 171 H C -1.955 173.504 175.328 0.218 0.000 1.420 171 H CA -1.433 54.668 56.048 0.088 0.000 1.305 171 H CB 0.899 30.655 29.762 -0.010 0.000 1.667 171 H HN 0.281 nan 8.280 nan 0.000 0.515 172 P HA -0.222 nan 4.420 nan 0.000 0.218 172 P C 1.778 179.204 177.300 0.210 0.000 1.146 172 P CA 1.269 64.478 63.100 0.181 0.000 0.820 172 P CB 0.366 32.112 31.700 0.078 0.000 0.778 173 E N -1.185 119.154 120.200 0.231 0.000 2.265 173 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 173 E C 0.988 177.644 176.600 0.093 0.000 0.996 173 E CA 1.389 57.865 56.400 0.128 0.000 0.832 173 E CB -1.173 28.572 29.700 0.076 0.000 0.756 173 E HN 0.381 nan 8.360 nan 0.000 0.491 174 Y N 0.914 121.359 120.300 0.243 0.000 2.466 174 Y HA 0.206 4.756 4.550 0.000 0.000 0.272 174 Y C 1.098 177.191 175.900 0.322 0.000 1.169 174 Y CA -0.330 57.963 58.100 0.320 0.000 1.285 174 Y CB 0.119 38.813 38.460 0.389 0.000 1.078 174 Y HN -0.141 nan 8.280 nan 0.000 0.523 175 R N 2.206 122.866 120.500 0.267 0.000 2.343 175 R HA 0.153 4.493 4.340 -0.000 0.000 0.326 175 R C -2.660 173.616 176.300 -0.040 0.000 1.055 175 R CA -1.580 54.465 56.100 -0.091 0.000 0.961 175 R CB 0.103 30.334 30.300 -0.116 0.000 0.978 175 R HN -0.040 nan 8.270 nan 0.000 0.443 176 P HA 0.062 nan 4.420 nan 0.000 0.268 176 P C -0.587 176.689 177.300 -0.040 0.000 1.205 176 P CA -0.231 62.859 63.100 -0.016 0.000 0.771 176 P CB 1.026 32.727 31.700 0.001 0.000 0.858 177 K N 1.638 122.024 120.400 -0.023 0.000 4.310 177 K HA 0.392 4.712 4.320 -0.000 0.000 0.185 177 K C 0.710 177.298 176.600 -0.021 0.000 1.134 177 K CA -0.044 56.228 56.287 -0.025 0.000 1.860 177 K CB -0.317 32.171 32.500 -0.019 0.000 2.614 177 K HN 0.146 nan 8.250 nan 0.000 0.570 178 R N 0.000 120.490 120.500 -0.017 0.000 2.786 178 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 178 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 178 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535