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 2ckf_1_B DATA FIRST_RESID 5 DATA SEQUENCE QVPVTPDVHY AVEAHYRAEV RLLQTGQYRE WLHGMVAEDI HYWMPIYEQR DATA SEQUENCE FVRDRRPDPT PDDAAIYNDD FEELKQRVER LYSGQVWMED PPSKIRYFVS DATA SEQUENCE NVEAFEAENG ELDVLSNILV YRNRRQTEVT VHTLGREDKL RQDGNGFKVF DATA SEQUENCE RRKLILDARV TQDKNLYFFC 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.106 176.000 0.177 0.000 1.003 5 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 5 Q CB 0.000 28.667 28.738 -0.118 0.000 1.108 6 V N 3.093 123.136 119.914 0.215 0.000 2.385 6 V HA 0.282 4.403 4.120 0.001 0.000 0.269 6 V C -2.230 174.025 176.094 0.269 0.000 1.043 6 V CA -1.381 61.042 62.300 0.205 0.000 0.906 6 V CB 0.671 32.568 31.823 0.123 0.000 0.995 6 V HN 0.557 nan 8.190 nan 0.000 0.467 7 P HA 0.043 nan 4.420 nan 0.000 0.265 7 P C -0.037 177.239 177.300 -0.041 0.000 1.193 7 P CA 0.146 63.216 63.100 -0.050 0.000 0.765 7 P CB 0.370 32.026 31.700 -0.074 0.000 0.823 8 V N 0.904 120.761 119.914 -0.096 0.000 3.139 8 V HA 0.208 4.329 4.120 0.001 0.000 0.307 8 V C 0.662 176.754 176.094 -0.004 0.000 1.095 8 V CA -0.294 61.996 62.300 -0.016 0.000 1.160 8 V CB -0.505 31.315 31.823 -0.005 0.000 1.003 8 V HN 0.721 nan 8.190 nan 0.000 0.489 9 T N 0.609 115.180 114.554 0.028 0.000 2.903 9 T HA 0.218 4.569 4.350 0.001 0.000 0.314 9 T C -1.420 173.313 174.700 0.055 0.000 1.078 9 T CA -0.289 61.830 62.100 0.032 0.000 1.114 9 T CB 0.458 69.350 68.868 0.040 0.000 0.987 9 T HN 0.696 nan 8.240 nan 0.000 0.548 10 P HA -0.081 nan 4.420 nan 0.000 0.216 10 P C 1.076 178.465 177.300 0.149 0.000 1.150 10 P CA 0.994 64.139 63.100 0.076 0.000 0.843 10 P CB 0.014 31.733 31.700 0.032 0.000 0.787 11 D N -1.128 119.334 120.400 0.104 0.000 2.144 11 D HA -0.093 4.548 4.640 0.001 0.000 0.199 11 D C 1.969 178.375 176.300 0.177 0.000 0.984 11 D CA 0.942 55.012 54.000 0.116 0.000 0.834 11 D CB -0.686 40.147 40.800 0.055 0.000 0.955 11 D HN 0.012 nan 8.370 nan 0.000 0.465 12 V N 0.777 120.780 119.914 0.148 0.000 2.453 12 V HA -0.182 3.939 4.120 0.001 0.000 0.247 12 V C 2.349 178.520 176.094 0.128 0.000 1.048 12 V CA 1.207 63.601 62.300 0.158 0.000 1.049 12 V CB -0.486 31.413 31.823 0.127 0.000 0.672 12 V HN 0.372 nan 8.190 nan 0.000 0.457 13 H N -0.776 118.315 119.070 0.035 0.000 2.352 13 H HA -0.264 4.293 4.556 0.001 0.000 0.299 13 H C 2.307 177.640 175.328 0.009 0.000 1.097 13 H CA 2.503 58.538 56.048 -0.022 0.000 1.311 13 H CB -0.186 29.559 29.762 -0.029 0.000 1.377 13 H HN 0.513 nan 8.280 nan 0.000 0.504 14 Y N 1.094 121.427 120.300 0.056 0.000 2.114 14 Y HA -0.279 4.272 4.550 0.001 0.000 0.282 14 Y C 2.770 178.656 175.900 -0.024 0.000 1.165 14 Y CA 2.320 60.431 58.100 0.018 0.000 1.148 14 Y CB -0.682 37.817 38.460 0.064 0.000 0.972 14 Y HN 0.289 nan 8.280 nan 0.000 0.504 15 A N -0.945 121.981 122.820 0.176 0.000 1.933 15 A HA -0.127 4.194 4.320 0.001 0.000 0.218 15 A C 2.303 179.928 177.584 0.069 0.000 1.175 15 A CA 1.879 54.040 52.037 0.207 0.000 0.628 15 A CB -1.206 18.001 19.000 0.345 0.000 0.814 15 A HN 0.357 nan 8.150 nan 0.000 0.444 16 V N 0.021 119.814 119.914 -0.201 0.000 2.323 16 V HA -0.218 3.903 4.120 0.001 0.000 0.244 16 V C 2.376 178.132 176.094 -0.564 0.000 1.041 16 V CA 2.049 63.985 62.300 -0.606 0.000 1.025 16 V CB -0.797 30.579 31.823 -0.744 0.000 0.656 16 V HN 0.607 nan 8.190 nan 0.000 0.451 17 E N 0.477 120.377 120.200 -0.500 0.000 2.077 17 E HA -0.219 4.132 4.350 0.001 0.000 0.193 17 E C 2.340 178.792 176.600 -0.247 0.000 0.989 17 E CA 1.363 57.550 56.400 -0.354 0.000 0.800 17 E CB -0.316 29.162 29.700 -0.369 0.000 0.746 17 E HN 0.590 nan 8.360 nan 0.000 0.452 18 A N 1.101 123.732 122.820 -0.316 0.000 1.902 18 A HA -0.253 4.068 4.320 0.001 0.000 0.217 18 A C 1.934 179.497 177.584 -0.035 0.000 1.181 18 A CA 2.024 53.939 52.037 -0.203 0.000 0.623 18 A CB -0.793 18.072 19.000 -0.225 0.000 0.818 18 A HN 0.336 nan 8.150 nan 0.000 0.443 19 H N -1.704 117.323 119.070 -0.071 0.000 2.290 19 H HA -0.199 4.358 4.556 0.001 0.000 0.298 19 H C 1.805 177.178 175.328 0.075 0.000 1.087 19 H CA 2.326 58.387 56.048 0.021 0.000 1.291 19 H CB -0.502 29.277 29.762 0.029 0.000 1.369 19 H HN 0.626 nan 8.280 nan 0.000 0.492 20 Y N 0.193 120.415 120.300 -0.129 0.000 2.274 20 Y HA -0.192 4.359 4.550 0.001 0.000 0.290 20 Y C 2.751 178.537 175.900 -0.190 0.000 1.145 20 Y CA 0.707 58.697 58.100 -0.184 0.000 1.203 20 Y CB 0.033 38.424 38.460 -0.116 0.000 0.984 20 Y HN 0.215 nan 8.280 nan 0.000 0.533 21 R N -0.181 120.321 120.500 0.004 0.000 2.090 21 R HA -0.105 4.236 4.340 0.001 0.000 0.228 21 R C 2.550 178.810 176.300 -0.067 0.000 1.110 21 R CA 0.892 56.964 56.100 -0.047 0.000 0.973 21 R CB -0.413 29.855 30.300 -0.053 0.000 0.869 21 R HN 0.242 nan 8.270 nan 0.000 0.440 22 A N 1.356 124.137 122.820 -0.064 0.000 1.902 22 A HA -0.231 4.090 4.320 0.001 0.000 0.217 22 A C 2.055 179.598 177.584 -0.067 0.000 1.181 22 A CA 1.549 53.556 52.037 -0.049 0.000 0.623 22 A CB -0.437 18.552 19.000 -0.018 0.000 0.818 22 A HN 0.413 nan 8.150 nan 0.000 0.443 23 E N -0.196 119.931 120.200 -0.121 0.000 2.058 23 E HA -0.172 4.178 4.350 0.001 0.000 0.194 23 E C 1.844 178.325 176.600 -0.197 0.000 0.997 23 E CA 1.740 58.092 56.400 -0.079 0.000 0.801 23 E CB -0.212 29.439 29.700 -0.081 0.000 0.746 23 E HN 0.280 nan 8.360 nan 0.000 0.450 24 V N 1.087 120.856 119.914 -0.242 0.000 2.295 24 V HA -0.280 3.841 4.120 0.001 0.000 0.246 24 V C 2.634 178.612 176.094 -0.193 0.000 1.049 24 V CA 2.258 64.355 62.300 -0.339 0.000 1.024 24 V CB -0.658 31.010 31.823 -0.258 0.000 0.648 24 V HN 0.329 nan 8.190 nan 0.000 0.447 25 R N -0.165 120.265 120.500 -0.116 0.000 2.091 25 R HA -0.156 4.185 4.340 0.001 0.000 0.238 25 R C 2.282 178.541 176.300 -0.068 0.000 1.136 25 R CA 1.747 57.805 56.100 -0.071 0.000 0.959 25 R CB -0.335 29.937 30.300 -0.046 0.000 0.856 25 R HN 0.451 nan 8.270 nan 0.000 0.437 26 L N 0.498 121.683 121.223 -0.063 0.000 2.046 26 L HA -0.200 4.141 4.340 0.001 0.000 0.208 26 L C 2.428 179.224 176.870 -0.122 0.000 1.077 26 L CA 1.277 56.090 54.840 -0.044 0.000 0.747 26 L CB -0.364 41.732 42.059 0.062 0.000 0.896 26 L HN 0.314 nan 8.230 nan 0.000 0.432 27 L N -1.001 120.123 121.223 -0.165 0.000 2.217 27 L HA -0.167 4.174 4.340 0.001 0.000 0.211 27 L C 2.480 179.382 176.870 0.054 0.000 1.107 27 L CA 0.900 55.672 54.840 -0.112 0.000 0.783 27 L CB -0.337 41.538 42.059 -0.306 0.000 0.919 27 L HN 0.340 nan 8.230 nan 0.000 0.442 28 Q N -0.681 119.143 119.800 0.041 0.000 2.378 28 Q HA -0.088 4.253 4.340 0.001 0.000 0.205 28 Q C 1.566 177.555 176.000 -0.019 0.000 0.954 28 Q CA 1.568 57.412 55.803 0.069 0.000 0.901 28 Q CB 0.121 28.887 28.738 0.047 0.000 0.981 28 Q HN 0.540 nan 8.270 nan 0.000 0.483 29 T N -4.089 110.415 114.554 -0.084 0.000 3.134 29 T HA 0.345 4.696 4.350 0.001 0.000 0.260 29 T C 1.144 175.717 174.700 -0.210 0.000 1.027 29 T CA 0.196 62.232 62.100 -0.105 0.000 0.913 29 T CB 0.655 69.481 68.868 -0.071 0.000 1.046 29 T HN 0.317 nan 8.240 nan 0.000 0.553 30 G N 2.162 110.708 108.800 -0.423 0.000 2.203 30 G HA2 -0.290 3.671 3.960 0.001 0.000 0.263 30 G HA3 -0.290 3.671 3.960 0.001 0.000 0.263 30 G C 0.120 174.550 174.900 -0.783 0.000 1.012 30 G CA 0.204 44.749 45.100 -0.924 0.000 0.749 30 G HN 0.661 nan 8.290 nan 0.000 0.512 31 Q N -0.409 119.115 119.800 -0.459 0.000 3.247 31 Q HA 0.382 4.722 4.340 0.001 0.000 0.326 31 Q C 0.966 176.980 176.000 0.023 0.000 1.402 31 Q CA -0.406 55.327 55.803 -0.117 0.000 0.994 31 Q CB -0.129 28.599 28.738 -0.017 0.000 1.647 31 Q HN 0.764 nan 8.270 nan 0.000 0.523 32 Y N -0.243 120.245 120.300 0.313 0.000 2.263 32 Y HA -0.142 4.409 4.550 0.001 0.000 0.292 32 Y C 2.205 178.299 175.900 0.323 0.000 1.130 32 Y CA 0.578 58.872 58.100 0.323 0.000 1.179 32 Y CB 0.154 38.812 38.460 0.330 0.000 0.998 32 Y HN 0.259 nan 8.280 nan 0.000 0.532 33 R N 0.365 121.142 120.500 0.460 0.000 2.096 33 R HA -0.166 4.175 4.340 0.001 0.000 0.235 33 R C 1.880 178.341 176.300 0.270 0.000 1.127 33 R CA 1.737 57.998 56.100 0.268 0.000 0.968 33 R CB -0.187 30.176 30.300 0.106 0.000 0.861 33 R HN 0.310 nan 8.270 nan 0.000 0.440 34 E N -0.609 119.731 120.200 0.234 0.000 2.106 34 E HA -0.199 4.151 4.350 0.001 0.000 0.192 34 E C 1.314 178.032 176.600 0.198 0.000 0.984 34 E CA 0.934 57.447 56.400 0.189 0.000 0.806 34 E CB -0.270 29.516 29.700 0.143 0.000 0.750 34 E HN 0.409 nan 8.360 nan 0.000 0.458 35 W N 0.781 122.106 121.300 0.043 0.000 2.378 35 W HA -0.134 4.527 4.660 0.001 0.000 0.313 35 W C 1.877 178.386 176.519 -0.018 0.000 1.197 35 W CA 1.112 58.460 57.345 0.005 0.000 1.304 35 W CB -0.600 28.846 29.460 -0.024 0.000 1.148 35 W HN 0.163 nan 8.180 nan 0.000 0.494 36 L N 0.457 121.472 121.223 -0.346 0.000 2.017 36 L HA -0.239 4.102 4.340 0.001 0.000 0.208 36 L C 2.634 179.265 176.870 -0.399 0.000 1.073 36 L CA 2.316 56.691 54.840 -0.775 0.000 0.745 36 L CB -1.354 40.279 42.059 -0.710 0.000 0.894 36 L HN 0.105 nan 8.230 nan 0.000 0.432 37 H N -1.341 117.715 119.070 -0.022 0.000 2.436 37 H HA 0.124 4.681 4.556 0.001 0.000 0.294 37 H C 1.970 177.313 175.328 0.025 0.000 1.048 37 H CA 1.159 57.258 56.048 0.084 0.000 1.353 37 H CB -0.206 29.599 29.762 0.072 0.000 1.414 37 H HN 0.499 nan 8.280 nan 0.000 0.536 38 G N -0.736 108.124 108.800 0.100 0.000 2.662 38 G HA2 0.011 3.972 3.960 0.001 0.000 0.212 38 G HA3 0.011 3.972 3.960 0.001 0.000 0.212 38 G C 1.430 176.368 174.900 0.063 0.000 1.141 38 G CA -0.039 45.109 45.100 0.079 0.000 0.797 38 G HN 0.235 nan 8.290 nan 0.000 0.531 39 M N 0.248 119.828 119.600 -0.033 0.000 2.289 39 M HA 0.275 4.756 4.480 0.001 0.000 0.335 39 M C -0.736 175.525 176.300 -0.065 0.000 0.961 39 M CA 0.255 55.579 55.300 0.040 0.000 1.018 39 M CB 2.347 35.001 32.600 0.090 0.000 1.678 39 M HN -0.157 nan 8.290 nan 0.000 0.589 40 V N 1.072 120.864 119.914 -0.203 0.000 2.448 40 V HA 0.655 4.775 4.120 0.001 0.000 0.295 40 V C 0.120 176.275 176.094 0.102 0.000 1.025 40 V CA -1.134 61.097 62.300 -0.114 0.000 0.859 40 V CB 1.445 33.017 31.823 -0.419 0.000 0.988 40 V HN 0.267 nan 8.190 nan 0.000 0.431 41 A N 2.849 125.753 122.820 0.140 0.000 2.371 41 A HA 0.392 4.713 4.320 0.001 0.000 0.257 41 A C 0.978 178.589 177.584 0.045 0.000 1.089 41 A CA -0.228 51.862 52.037 0.089 0.000 0.794 41 A CB 0.142 19.237 19.000 0.157 0.000 1.029 41 A HN 0.954 nan 8.150 nan 0.000 0.488 42 E N 0.449 120.516 120.200 -0.221 0.000 2.333 42 E HA -0.170 4.181 4.350 0.001 0.000 0.198 42 E C 0.235 176.794 176.600 -0.068 0.000 1.007 42 E CA 1.209 57.344 56.400 -0.441 0.000 0.845 42 E CB 0.077 29.458 29.700 -0.532 0.000 0.766 42 E HN 0.817 nan 8.360 nan 0.000 0.507 43 D N 0.469 120.891 120.400 0.036 0.000 2.342 43 D HA -0.024 4.617 4.640 0.001 0.000 0.221 43 D C 0.561 176.997 176.300 0.227 0.000 1.101 43 D CA -0.430 53.634 54.000 0.106 0.000 0.837 43 D CB -0.321 40.507 40.800 0.048 0.000 0.938 43 D HN 0.027 nan 8.370 nan 0.000 0.508 44 I N 1.911 122.649 120.570 0.279 0.000 2.919 44 I HA -0.064 4.107 4.170 0.001 0.000 0.303 44 I C -0.166 176.153 176.117 0.336 0.000 1.221 44 I CA 0.311 61.800 61.300 0.316 0.000 1.444 44 I CB 0.102 38.281 38.000 0.298 0.000 1.331 44 I HN 0.127 nan 8.210 nan 0.000 0.572 45 H N 7.435 126.631 119.070 0.211 0.000 2.551 45 H HA 0.245 4.802 4.556 0.001 0.000 0.321 45 H C -1.810 173.680 175.328 0.269 0.000 1.028 45 H CA -0.904 55.261 56.048 0.194 0.000 1.215 45 H CB 0.778 30.614 29.762 0.124 0.000 1.414 45 H HN 0.669 nan 8.280 nan 0.000 0.480 46 Y N 6.766 127.045 120.300 -0.034 0.000 2.345 46 Y HA 0.242 4.793 4.550 0.002 0.000 0.331 46 Y C -1.789 174.087 175.900 -0.041 0.000 0.959 46 Y CA -0.925 57.156 58.100 -0.033 0.000 1.204 46 Y CB 0.690 39.190 38.460 0.067 0.000 1.135 46 Y HN 0.646 nan 8.280 nan 0.000 0.477 47 W N 9.396 130.426 121.300 -0.451 0.000 2.830 47 W HA 0.505 5.166 4.660 0.001 0.000 0.335 47 W C -2.045 174.348 176.519 -0.211 0.000 1.043 47 W CA -1.953 55.200 57.345 -0.320 0.000 1.239 47 W CB 1.728 30.862 29.460 -0.543 0.000 1.378 47 W HN 0.516 nan 8.180 nan 0.000 0.456 48 M N 10.705 130.277 119.600 -0.046 0.000 1.987 48 M HA 0.336 4.816 4.480 0.001 0.000 0.298 48 M C -2.551 173.624 176.300 -0.208 0.000 0.892 48 M CA -1.797 53.389 55.300 -0.190 0.000 0.885 48 M CB 1.275 33.897 32.600 0.036 0.000 1.469 48 M HN 0.051 nan 8.290 nan 0.000 0.389 49 P HA 0.181 nan 4.420 nan 0.000 0.272 49 P C -0.788 176.336 177.300 -0.294 0.000 1.223 49 P CA 0.100 62.951 63.100 -0.414 0.000 0.784 49 P CB 0.755 31.964 31.700 -0.817 0.000 0.923 50 I N 2.471 122.904 120.570 -0.228 0.000 2.312 50 I HA 0.173 4.344 4.170 0.001 0.000 0.291 50 I C -0.024 175.929 176.117 -0.273 0.000 1.031 50 I CA -0.430 60.782 61.300 -0.146 0.000 1.293 50 I CB -0.070 37.897 38.000 -0.055 0.000 1.403 50 I HN 0.246 nan 8.210 nan 0.000 0.484 51 Y N 5.410 125.689 120.300 -0.036 0.000 2.335 51 Y HA 0.276 4.827 4.550 0.001 0.000 0.339 51 Y C 0.615 176.498 175.900 -0.029 0.000 0.987 51 Y CA -0.789 57.291 58.100 -0.033 0.000 1.140 51 Y CB 0.944 39.374 38.460 -0.049 0.000 1.173 51 Y HN 0.554 nan 8.280 nan 0.000 0.486 52 E N 1.914 122.169 120.200 0.092 0.000 2.280 52 E HA 0.298 4.649 4.350 0.001 0.000 0.261 52 E C -0.882 175.734 176.600 0.028 0.000 1.088 52 E CA -1.144 55.279 56.400 0.038 0.000 0.915 52 E CB 0.766 30.465 29.700 -0.002 0.000 1.141 52 E HN 0.402 nan 8.360 nan 0.000 0.433 53 Q N 1.541 121.326 119.800 -0.025 0.000 2.344 53 Q HA 0.232 4.573 4.340 0.001 0.000 0.253 53 Q C -0.619 175.301 176.000 -0.133 0.000 1.050 53 Q CA 0.215 55.981 55.803 -0.062 0.000 0.912 53 Q CB 0.841 29.531 28.738 -0.080 0.000 1.258 53 Q HN 0.379 nan 8.270 nan 0.000 0.443 54 R N 1.777 122.218 120.500 -0.099 0.000 2.711 54 R HA 0.452 4.793 4.340 0.001 0.000 0.284 54 R C -0.232 176.021 176.300 -0.079 0.000 0.968 54 R CA -0.692 55.332 56.100 -0.127 0.000 0.924 54 R CB 1.528 31.817 30.300 -0.019 0.000 1.162 54 R HN 0.414 nan 8.270 nan 0.000 0.465 55 F N 0.668 120.629 119.950 0.019 0.000 2.545 55 F HA -0.117 4.411 4.527 0.001 0.000 0.348 55 F C 1.976 177.785 175.800 0.015 0.000 1.163 55 F CA -0.515 57.493 58.000 0.014 0.000 1.331 55 F CB 0.565 39.572 39.000 0.012 0.000 1.138 55 F HN 0.282 nan 8.300 nan 0.000 0.602 56 V N 2.566 122.627 119.914 0.245 0.000 2.380 56 V HA -0.326 3.795 4.120 0.001 0.000 0.251 56 V C 2.342 178.499 176.094 0.105 0.000 1.063 56 V CA 2.407 64.782 62.300 0.126 0.000 1.055 56 V CB -0.914 30.957 31.823 0.081 0.000 0.657 56 V HN 0.789 nan 8.190 nan 0.000 0.455 57 R N 0.831 121.401 120.500 0.116 0.000 2.189 57 R HA -0.089 4.252 4.340 0.001 0.000 0.223 57 R C 0.904 177.260 176.300 0.094 0.000 1.092 57 R CA 1.134 57.281 56.100 0.078 0.000 0.989 57 R CB -0.531 29.792 30.300 0.038 0.000 0.876 57 R HN 0.435 nan 8.270 nan 0.000 0.457 58 D N 1.614 122.094 120.400 0.133 0.000 2.382 58 D HA -0.015 4.626 4.640 0.001 0.000 0.259 58 D C 0.121 176.464 176.300 0.073 0.000 1.224 58 D CA 0.059 54.122 54.000 0.105 0.000 0.894 58 D CB 0.812 41.675 40.800 0.105 0.000 1.127 58 D HN 0.107 nan 8.370 nan 0.000 0.487 59 R N 3.302 123.837 120.500 0.059 0.000 2.334 59 R HA 0.108 4.448 4.340 0.001 0.000 0.220 59 R C 0.405 176.732 176.300 0.045 0.000 0.917 59 R CA -0.187 55.941 56.100 0.048 0.000 1.073 59 R CB 0.159 30.482 30.300 0.039 0.000 1.056 59 R HN 0.368 nan 8.270 nan 0.000 0.506 60 R N 1.852 122.380 120.500 0.047 0.000 2.643 60 R HA 0.106 4.447 4.340 0.001 0.000 0.270 60 R C -1.823 174.506 176.300 0.049 0.000 1.061 60 R CA -1.041 55.084 56.100 0.043 0.000 1.107 60 R CB -0.041 30.282 30.300 0.038 0.000 0.999 60 R HN 0.013 nan 8.270 nan 0.000 0.460 61 P HA 0.046 nan 4.420 nan 0.000 0.274 61 P C -0.796 176.547 177.300 0.071 0.000 1.237 61 P CA -0.302 62.834 63.100 0.059 0.000 0.793 61 P CB 0.546 32.278 31.700 0.054 0.000 0.977 62 D N 1.277 121.734 120.400 0.096 0.000 2.378 62 D HA 0.134 4.775 4.640 0.001 0.000 0.238 62 D C -1.858 174.495 176.300 0.090 0.000 1.180 62 D CA -0.724 53.349 54.000 0.121 0.000 0.895 62 D CB -0.787 40.125 40.800 0.187 0.000 1.192 62 D HN 0.258 nan 8.370 nan 0.000 0.438 63 P HA 0.032 nan 4.420 nan 0.000 0.265 63 P C -0.154 177.317 177.300 0.284 0.000 1.187 63 P CA 0.005 63.133 63.100 0.047 0.000 0.766 63 P CB 0.265 31.865 31.700 -0.168 0.000 0.820 64 T N -0.607 114.101 114.554 0.256 0.000 2.938 64 T HA 0.476 4.827 4.350 0.001 0.000 0.285 64 T C -2.179 172.513 174.700 -0.014 0.000 1.028 64 T CA -2.323 59.886 62.100 0.182 0.000 1.005 64 T CB 1.223 70.109 68.868 0.030 0.000 1.157 64 T HN 0.014 nan 8.240 nan 0.000 0.550 65 P HA 0.062 nan 4.420 nan 0.000 0.231 65 P C 0.453 177.586 177.300 -0.278 0.000 1.158 65 P CA 0.653 63.314 63.100 -0.731 0.000 0.763 65 P CB 0.007 31.196 31.700 -0.852 0.000 0.805 66 D N -1.316 118.992 120.400 -0.153 0.000 2.340 66 D HA 0.036 4.677 4.640 0.001 0.000 0.220 66 D C 0.351 176.637 176.300 -0.024 0.000 1.039 66 D CA 0.775 54.727 54.000 -0.080 0.000 0.866 66 D CB 0.144 40.906 40.800 -0.063 0.000 0.913 66 D HN 0.218 nan 8.370 nan 0.000 0.523 67 D N -0.303 120.106 120.400 0.015 0.000 2.467 67 D HA 0.450 5.091 4.640 0.001 0.000 0.245 67 D C 0.048 176.390 176.300 0.070 0.000 1.038 67 D CA -0.738 53.287 54.000 0.041 0.000 1.038 67 D CB 1.194 42.027 40.800 0.055 0.000 1.278 67 D HN -0.129 nan 8.370 nan 0.000 0.564 68 A N -0.133 122.714 122.820 0.045 0.000 2.565 68 A HA 0.460 4.781 4.320 0.001 0.000 0.237 68 A C -0.127 177.506 177.584 0.081 0.000 1.053 68 A CA 0.565 52.627 52.037 0.042 0.000 0.755 68 A CB -0.210 18.796 19.000 0.010 0.000 0.980 68 A HN 0.598 nan 8.150 nan 0.000 0.506 69 A N 1.796 124.673 122.820 0.096 0.000 2.604 69 A HA 0.600 4.921 4.320 0.001 0.000 0.295 69 A C 0.299 177.929 177.584 0.076 0.000 1.067 69 A CA -0.423 51.696 52.037 0.136 0.000 0.683 69 A CB 0.276 19.494 19.000 0.363 0.000 1.281 69 A HN 0.704 nan 8.150 nan 0.000 0.407 70 I N -0.182 120.420 120.570 0.053 0.000 2.406 70 I HA -0.003 4.167 4.170 0.001 0.000 0.249 70 I C -0.091 175.932 176.117 -0.155 0.000 1.122 70 I CA 1.236 62.511 61.300 -0.042 0.000 1.431 70 I CB -0.086 37.900 38.000 -0.023 0.000 1.087 70 I HN 0.597 nan 8.210 nan 0.000 0.424 71 Y N 0.008 120.345 120.300 0.062 0.000 2.446 71 Y HA 0.476 5.027 4.550 0.001 0.000 0.345 71 Y C -0.078 175.965 175.900 0.239 0.000 0.984 71 Y CA -0.981 57.201 58.100 0.138 0.000 1.058 71 Y CB 1.397 39.993 38.460 0.228 0.000 1.220 71 Y HN -0.141 nan 8.280 nan 0.000 0.455 72 N N 2.564 121.484 118.700 0.366 0.000 2.946 72 N HA 0.131 4.872 4.740 0.001 0.000 0.213 72 N C -2.301 173.384 175.510 0.291 0.000 1.440 72 N CA -0.257 52.995 53.050 0.337 0.000 0.745 72 N CB 0.386 39.018 38.487 0.242 0.000 1.471 72 N HN 0.621 nan 8.380 nan 0.000 0.569 73 D N 0.183 120.791 120.400 0.346 0.000 2.575 73 D HA 0.296 4.937 4.640 0.001 0.000 0.236 73 D C -0.145 176.329 176.300 0.289 0.000 1.075 73 D CA -0.157 54.004 54.000 0.267 0.000 0.860 73 D CB 2.068 43.009 40.800 0.236 0.000 1.475 73 D HN 0.452 nan 8.370 nan 0.000 0.474 74 D N -0.446 120.074 120.400 0.200 0.000 2.539 74 D HA 0.114 4.755 4.640 0.001 0.000 0.276 74 D C 0.924 177.316 176.300 0.153 0.000 1.206 74 D CA -0.614 53.505 54.000 0.197 0.000 1.081 74 D CB 0.222 41.115 40.800 0.155 0.000 1.142 74 D HN 0.231 nan 8.370 nan 0.000 0.595 75 F N -0.212 119.763 119.950 0.041 0.000 2.146 75 F HA -0.058 4.470 4.527 0.001 0.000 0.298 75 F C 2.346 178.133 175.800 -0.020 0.000 1.096 75 F CA 1.806 59.797 58.000 -0.014 0.000 1.275 75 F CB 0.022 39.008 39.000 -0.023 0.000 1.008 75 F HN 0.521 nan 8.300 nan 0.000 0.480 76 E N 0.061 120.369 120.200 0.181 0.000 2.085 76 E HA -0.272 4.079 4.350 0.001 0.000 0.194 76 E C 2.034 178.637 176.600 0.006 0.000 0.994 76 E CA 1.890 58.353 56.400 0.105 0.000 0.801 76 E CB -0.129 29.639 29.700 0.114 0.000 0.743 76 E HN 0.557 nan 8.360 nan 0.000 0.453 77 E N 0.097 120.306 120.200 0.017 0.000 2.072 77 E HA -0.132 4.218 4.350 0.001 0.000 0.190 77 E C 2.219 178.805 176.600 -0.023 0.000 0.982 77 E CA 0.784 57.194 56.400 0.018 0.000 0.803 77 E CB 0.017 29.751 29.700 0.057 0.000 0.755 77 E HN 0.294 nan 8.360 nan 0.000 0.453 78 L N 1.045 122.201 121.223 -0.111 0.000 2.046 78 L HA -0.220 4.120 4.340 0.001 0.000 0.208 78 L C 2.618 179.347 176.870 -0.235 0.000 1.077 78 L CA 1.268 55.988 54.840 -0.200 0.000 0.747 78 L CB -0.415 41.398 42.059 -0.410 0.000 0.896 78 L HN 0.097 nan 8.230 nan 0.000 0.432 79 K N 0.202 120.394 120.400 -0.346 0.000 2.074 79 K HA -0.261 4.060 4.320 0.001 0.000 0.209 79 K C 2.101 178.673 176.600 -0.046 0.000 1.048 79 K CA 1.722 57.861 56.287 -0.247 0.000 0.926 79 K CB -0.021 32.359 32.500 -0.200 0.000 0.713 79 K HN 0.373 nan 8.250 nan 0.000 0.444 80 Q N -0.156 119.642 119.800 -0.004 0.000 2.084 80 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 80 Q C 2.222 178.288 176.000 0.110 0.000 0.978 80 Q CA 1.493 57.328 55.803 0.053 0.000 0.844 80 Q CB -0.043 28.723 28.738 0.047 0.000 0.898 80 Q HN 0.287 nan 8.270 nan 0.000 0.426 81 R N -0.216 120.362 120.500 0.129 0.000 2.096 81 R HA -0.095 4.246 4.340 0.001 0.000 0.235 81 R C 2.246 178.762 176.300 0.360 0.000 1.127 81 R CA 1.130 57.383 56.100 0.254 0.000 0.968 81 R CB -0.158 30.270 30.300 0.214 0.000 0.861 81 R HN 0.109 nan 8.270 nan 0.000 0.440 82 V N 0.929 120.998 119.914 0.260 0.000 2.346 82 V HA -0.151 3.970 4.120 0.001 0.000 0.244 82 V C 2.131 178.436 176.094 0.352 0.000 1.037 82 V CA 1.507 63.968 62.300 0.268 0.000 1.029 82 V CB -0.256 31.612 31.823 0.076 0.000 0.663 82 V HN 0.206 nan 8.190 nan 0.000 0.454 83 E N 0.762 121.108 120.200 0.243 0.000 2.160 83 E HA -0.236 4.115 4.350 0.001 0.000 0.195 83 E C 2.297 179.047 176.600 0.250 0.000 0.991 83 E CA 1.422 57.971 56.400 0.250 0.000 0.810 83 E CB -0.385 29.386 29.700 0.118 0.000 0.742 83 E HN 0.747 nan 8.360 nan 0.000 0.466 84 R N 0.619 121.226 120.500 0.178 0.000 2.152 84 R HA -0.052 4.289 4.340 0.001 0.000 0.232 84 R C 2.241 178.567 176.300 0.045 0.000 1.117 84 R CA 1.055 57.207 56.100 0.087 0.000 0.981 84 R CB -0.670 29.658 30.300 0.047 0.000 0.870 84 R HN 0.143 nan 8.270 nan 0.000 0.451 85 L N -0.101 121.176 121.223 0.090 0.000 2.465 85 L HA -0.036 4.305 4.340 0.001 0.000 0.224 85 L C 1.135 177.927 176.870 -0.130 0.000 1.145 85 L CA 0.847 55.657 54.840 -0.050 0.000 0.834 85 L CB -0.139 41.853 42.059 -0.111 0.000 0.944 85 L HN 0.205 nan 8.230 nan 0.000 0.451 86 Y N -1.185 119.158 120.300 0.072 0.000 2.457 86 Y HA 0.112 4.663 4.550 0.001 0.000 0.263 86 Y C 1.668 177.574 175.900 0.011 0.000 1.164 86 Y CA -0.226 57.915 58.100 0.069 0.000 1.274 86 Y CB 0.369 38.884 38.460 0.092 0.000 1.097 86 Y HN -0.038 nan 8.280 nan 0.000 0.523 87 S N 0.166 115.909 115.700 0.071 0.000 2.564 87 S HA 0.204 4.675 4.470 0.001 0.000 0.278 87 S C 1.444 175.980 174.600 -0.106 0.000 1.333 87 S CA 0.034 58.216 58.200 -0.031 0.000 1.048 87 S CB 0.842 63.983 63.200 -0.098 0.000 0.900 87 S HN 0.516 nan 8.310 nan 0.000 0.505 88 G N 2.693 111.430 108.800 -0.105 0.000 3.124 88 G HA2 0.102 4.063 3.960 0.001 0.000 0.212 88 G HA3 0.102 4.063 3.960 0.001 0.000 0.212 88 G C 0.667 175.360 174.900 -0.345 0.000 1.181 88 G CA -0.163 44.857 45.100 -0.134 0.000 0.803 88 G HN 0.795 nan 8.290 nan 0.000 0.529 89 Q N -0.089 119.386 119.800 -0.541 0.000 2.172 89 Q HA 0.183 4.524 4.340 0.001 0.000 0.217 89 Q C -0.152 174.990 176.000 -1.429 0.000 0.832 89 Q CA -0.180 54.883 55.803 -1.234 0.000 1.010 89 Q CB 1.683 29.989 28.738 -0.721 0.000 1.133 89 Q HN 0.211 nan 8.270 nan 0.000 0.489 90 V N 1.558 121.000 119.914 -0.787 0.000 2.276 90 V HA 0.013 4.134 4.120 0.001 0.000 0.249 90 V C 0.337 176.201 176.094 -0.382 0.000 1.160 90 V CA -0.024 61.947 62.300 -0.548 0.000 1.042 90 V CB -0.682 30.951 31.823 -0.318 0.000 1.224 90 V HN 0.486 nan 8.190 nan 0.000 0.496 91 W N 2.271 123.546 121.300 -0.041 0.000 2.374 91 W HA -0.143 4.517 4.660 0.001 0.000 0.288 91 W C 2.213 178.713 176.519 -0.032 0.000 1.218 91 W CA 0.434 57.761 57.345 -0.030 0.000 1.245 91 W CB -0.311 29.133 29.460 -0.027 0.000 1.126 91 W HN 0.409 nan 8.180 nan 0.000 0.545 92 M N -0.014 119.658 119.600 0.121 0.000 2.394 92 M HA -0.099 4.382 4.480 0.001 0.000 0.264 92 M C 0.972 177.288 176.300 0.027 0.000 1.073 92 M CA 1.235 56.572 55.300 0.060 0.000 1.111 92 M CB -0.098 32.508 32.600 0.010 0.000 1.401 92 M HN -0.147 nan 8.290 nan 0.000 0.448 93 E N 0.049 120.247 120.200 -0.003 0.000 2.496 93 E HA 0.112 4.463 4.350 0.001 0.000 0.200 93 E C -0.747 175.863 176.600 0.016 0.000 1.016 93 E CA 0.232 56.630 56.400 -0.004 0.000 0.962 93 E CB 0.135 29.812 29.700 -0.039 0.000 1.071 93 E HN 0.169 nan 8.360 nan 0.000 0.457 94 D N 1.200 121.633 120.400 0.055 0.000 2.473 94 D HA 0.269 4.909 4.640 0.001 0.000 0.253 94 D C -2.544 173.809 176.300 0.088 0.000 1.233 94 D CA -2.129 51.917 54.000 0.077 0.000 0.908 94 D CB 1.649 42.516 40.800 0.112 0.000 1.170 94 D HN -0.201 nan 8.370 nan 0.000 0.558 95 P HA 0.229 nan 4.420 nan 0.000 0.269 95 P C -2.505 174.816 177.300 0.036 0.000 1.217 95 P CA -0.907 62.219 63.100 0.043 0.000 0.783 95 P CB -0.038 31.682 31.700 0.034 0.000 0.898 96 P HA 0.040 nan 4.420 nan 0.000 0.274 96 P C -0.319 176.997 177.300 0.027 0.000 1.231 96 P CA -0.112 63.004 63.100 0.027 0.000 0.790 96 P CB 0.633 32.347 31.700 0.024 0.000 0.951 97 S N 1.346 117.064 115.700 0.030 0.000 2.694 97 S HA 0.493 4.964 4.470 0.001 0.000 0.278 97 S C -0.043 174.572 174.600 0.025 0.000 1.152 97 S CA -0.625 57.590 58.200 0.025 0.000 1.010 97 S CB 0.774 63.988 63.200 0.022 0.000 1.104 97 S HN 0.311 nan 8.310 nan 0.000 0.547 98 K N 0.146 120.554 120.400 0.014 0.000 2.316 98 K HA 0.612 4.933 4.320 0.001 0.000 0.251 98 K C -1.255 175.331 176.600 -0.023 0.000 0.934 98 K CA -0.432 55.860 56.287 0.008 0.000 0.802 98 K CB 2.142 34.652 32.500 0.017 0.000 1.171 98 K HN 0.760 nan 8.250 nan 0.000 0.426 99 I N 1.057 121.598 120.570 -0.048 0.000 2.686 99 I HA 0.428 4.599 4.170 0.001 0.000 0.295 99 I C -1.397 174.615 176.117 -0.174 0.000 1.114 99 I CA -0.789 60.410 61.300 -0.169 0.000 1.038 99 I CB 2.137 39.983 38.000 -0.257 0.000 1.238 99 I HN 0.516 nan 8.210 nan 0.000 0.420 100 R N 5.345 125.695 120.500 -0.250 0.000 2.533 100 R HA 0.475 4.816 4.340 0.001 0.000 0.288 100 R C -2.159 173.927 176.300 -0.357 0.000 1.039 100 R CA -0.519 55.440 56.100 -0.234 0.000 0.909 100 R CB 1.493 31.710 30.300 -0.139 0.000 1.195 100 R HN 0.531 nan 8.270 nan 0.000 0.438 101 Y N 3.735 123.836 120.300 -0.332 0.000 2.341 101 Y HA 0.426 4.977 4.550 0.001 0.000 0.337 101 Y C -0.574 175.039 175.900 -0.478 0.000 1.014 101 Y CA -0.594 57.354 58.100 -0.253 0.000 1.111 101 Y CB 1.207 39.557 38.460 -0.182 0.000 1.194 101 Y HN 0.376 nan 8.280 nan 0.000 0.462 102 F N 2.512 122.531 119.950 0.115 0.000 2.347 102 F HA 0.491 5.019 4.527 0.001 0.000 0.366 102 F C -0.457 175.375 175.800 0.053 0.000 1.107 102 F CA -1.052 56.985 58.000 0.061 0.000 1.058 102 F CB 0.933 39.948 39.000 0.025 0.000 1.236 102 F HN 0.105 nan 8.300 nan 0.000 0.456 103 V N 3.340 123.332 119.914 0.130 0.000 2.407 103 V HA 0.670 4.790 4.120 0.001 0.000 0.278 103 V C -0.059 176.088 176.094 0.088 0.000 1.037 103 V CA -0.317 62.022 62.300 0.065 0.000 0.900 103 V CB 1.411 33.221 31.823 -0.023 0.000 0.983 103 V HN 0.844 nan 8.190 nan 0.000 0.459 104 S N 3.173 118.921 115.700 0.080 0.000 2.720 104 S HA 0.508 4.979 4.470 0.001 0.000 0.287 104 S C 0.054 174.701 174.600 0.078 0.000 1.168 104 S CA -0.567 57.683 58.200 0.084 0.000 0.832 104 S CB 1.660 64.909 63.200 0.082 0.000 1.166 104 S HN 0.748 nan 8.310 nan 0.000 0.493 105 N N -0.270 118.481 118.700 0.084 0.000 2.735 105 N HA -0.124 4.617 4.740 0.001 0.000 0.248 105 N C -0.678 174.900 175.510 0.112 0.000 1.083 105 N CA 0.632 53.734 53.050 0.087 0.000 0.703 105 N CB -0.926 37.601 38.487 0.066 0.000 1.005 105 N HN 0.577 nan 8.380 nan 0.000 0.550 106 V N 1.207 121.208 119.914 0.145 0.000 2.479 106 V HA 0.079 4.200 4.120 0.001 0.000 0.281 106 V C 0.637 176.839 176.094 0.180 0.000 1.031 106 V CA 0.718 63.114 62.300 0.160 0.000 1.038 106 V CB 1.151 33.035 31.823 0.102 0.000 0.981 106 V HN 0.112 nan 8.190 nan 0.000 0.478 107 E N 3.462 123.727 120.200 0.109 0.000 2.241 107 E HA 0.705 5.056 4.350 0.001 0.000 0.263 107 E C -0.635 175.868 176.600 -0.161 0.000 0.882 107 E CA -0.573 55.809 56.400 -0.030 0.000 0.769 107 E CB 2.214 31.935 29.700 0.034 0.000 1.185 107 E HN 0.766 nan 8.360 nan 0.000 0.415 108 A N 3.374 125.978 122.820 -0.361 0.000 2.350 108 A HA 0.823 5.143 4.320 0.001 0.000 0.324 108 A C -1.266 175.966 177.584 -0.585 0.000 1.118 108 A CA -0.466 51.394 52.037 -0.296 0.000 0.783 108 A CB 0.534 19.428 19.000 -0.176 0.000 1.236 108 A HN 0.507 nan 8.150 nan 0.000 0.457 109 F N 0.100 120.068 119.950 0.029 0.000 2.588 109 F HA 0.385 4.913 4.527 0.001 0.000 0.310 109 F C 0.358 176.181 175.800 0.039 0.000 1.082 109 F CA -0.470 57.552 58.000 0.036 0.000 0.929 109 F CB 2.040 41.060 39.000 0.033 0.000 1.254 109 F HN 0.607 nan 8.300 nan 0.000 0.455 110 E N 1.507 121.845 120.200 0.230 0.000 2.338 110 E HA 0.534 4.884 4.350 0.001 0.000 0.272 110 E C -0.343 176.347 176.600 0.150 0.000 1.029 110 E CA -0.279 56.214 56.400 0.154 0.000 0.872 110 E CB 1.232 31.002 29.700 0.117 0.000 1.015 110 E HN 0.678 nan 8.360 nan 0.000 0.417 111 A N 3.629 126.529 122.820 0.134 0.000 3.184 111 A HA 0.429 4.750 4.320 0.001 0.000 0.206 111 A C -0.207 177.439 177.584 0.104 0.000 1.262 111 A CA -0.549 51.561 52.037 0.122 0.000 0.891 111 A CB 0.690 19.778 19.000 0.146 0.000 1.526 111 A HN 0.615 nan 8.150 nan 0.000 0.508 112 E N -0.506 119.753 120.200 0.099 0.000 2.254 112 E HA 0.288 4.639 4.350 0.001 0.000 0.261 112 E C -0.583 176.058 176.600 0.070 0.000 1.051 112 E CA -0.457 55.987 56.400 0.073 0.000 0.902 112 E CB 0.641 30.376 29.700 0.059 0.000 1.168 112 E HN 0.641 nan 8.360 nan 0.000 0.423 113 N N 0.357 119.084 118.700 0.045 0.000 2.721 113 N HA -0.249 4.492 4.740 0.001 0.000 0.249 113 N C 0.406 175.941 175.510 0.041 0.000 1.072 113 N CA 1.426 54.493 53.050 0.029 0.000 0.710 113 N CB -1.296 37.195 38.487 0.007 0.000 0.993 113 N HN 0.841 nan 8.380 nan 0.000 0.547 114 G N -1.620 107.216 108.800 0.060 0.000 2.168 114 G HA2 -0.349 3.611 3.960 0.001 0.000 0.263 114 G HA3 -0.349 3.611 3.960 0.001 0.000 0.263 114 G C -0.030 174.942 174.900 0.120 0.000 0.977 114 G CA 0.708 45.853 45.100 0.075 0.000 0.659 114 G HN 0.710 nan 8.290 nan 0.000 0.533 115 E N -0.537 119.749 120.200 0.143 0.000 2.374 115 E HA 0.631 4.982 4.350 0.001 0.000 0.260 115 E C 0.483 177.198 176.600 0.192 0.000 1.101 115 E CA -0.214 56.320 56.400 0.222 0.000 0.907 115 E CB 0.843 30.722 29.700 0.298 0.000 1.014 115 E HN 0.354 nan 8.360 nan 0.000 0.427 116 L N 1.429 122.762 121.223 0.183 0.000 2.381 116 L HA 0.408 4.749 4.340 0.001 0.000 0.268 116 L C -0.589 176.331 176.870 0.084 0.000 0.997 116 L CA -0.982 53.925 54.840 0.113 0.000 0.818 116 L CB 1.751 43.827 42.059 0.029 0.000 1.310 116 L HN 0.361 nan 8.230 nan 0.000 0.416 117 D N 2.351 122.828 120.400 0.128 0.000 2.280 117 D HA 0.488 5.129 4.640 0.001 0.000 0.236 117 D C -0.812 175.607 176.300 0.200 0.000 1.082 117 D CA -0.062 54.016 54.000 0.130 0.000 0.834 117 D CB 2.785 43.669 40.800 0.139 0.000 1.100 117 D HN 0.050 nan 8.370 nan 0.000 0.486 118 V N 3.202 123.195 119.914 0.132 0.000 2.709 118 V HA 0.463 4.584 4.120 0.001 0.000 0.308 118 V C 0.007 176.203 176.094 0.170 0.000 1.062 118 V CA -0.825 61.562 62.300 0.145 0.000 0.901 118 V CB 2.157 34.016 31.823 0.061 0.000 1.003 118 V HN 0.333 nan 8.190 nan 0.000 0.425 119 L N 3.566 124.907 121.223 0.197 0.000 2.334 119 L HA 0.941 5.282 4.340 0.001 0.000 0.273 119 L C -0.038 176.910 176.870 0.130 0.000 1.013 119 L CA -0.287 54.641 54.840 0.146 0.000 0.816 119 L CB 2.254 44.415 42.059 0.171 0.000 1.278 119 L HN 0.864 nan 8.230 nan 0.000 0.431 120 S N 0.014 115.751 115.700 0.062 0.000 2.565 120 S HA 0.539 5.010 4.470 0.001 0.000 0.269 120 S C -1.338 173.266 174.600 0.006 0.000 1.153 120 S CA -1.156 57.067 58.200 0.039 0.000 0.835 120 S CB 1.790 64.978 63.200 -0.020 0.000 1.122 120 S HN 0.463 nan 8.310 nan 0.000 0.462 121 N N 0.465 119.177 118.700 0.020 0.000 2.473 121 N HA 0.678 5.419 4.740 0.001 0.000 0.291 121 N C -1.053 174.473 175.510 0.027 0.000 1.083 121 N CA -0.447 52.615 53.050 0.020 0.000 0.951 121 N CB 0.879 39.386 38.487 0.035 0.000 1.164 121 N HN 0.674 nan 8.380 nan 0.000 0.480 122 I N 1.363 121.958 120.570 0.041 0.000 2.533 122 I HA 0.360 4.531 4.170 0.001 0.000 0.290 122 I C -0.738 175.451 176.117 0.119 0.000 1.056 122 I CA -0.668 60.683 61.300 0.086 0.000 1.057 122 I CB 2.383 40.434 38.000 0.087 0.000 1.240 122 I HN 0.133 nan 8.210 nan 0.000 0.423 123 L N 6.915 128.241 121.223 0.171 0.000 2.333 123 L HA 0.675 5.015 4.340 0.001 0.000 0.280 123 L C -1.239 175.755 176.870 0.206 0.000 1.004 123 L CA -0.695 54.251 54.840 0.177 0.000 0.820 123 L CB 1.828 43.997 42.059 0.183 0.000 1.247 123 L HN 0.352 nan 8.230 nan 0.000 0.416 124 V N 4.859 124.829 119.914 0.092 0.000 2.495 124 V HA 0.352 4.473 4.120 0.001 0.000 0.298 124 V C -1.214 174.845 176.094 -0.059 0.000 1.031 124 V CA -0.600 61.627 62.300 -0.122 0.000 0.871 124 V CB 1.819 33.397 31.823 -0.407 0.000 0.988 124 V HN 0.559 nan 8.190 nan 0.000 0.432 125 Y N 4.835 125.024 120.300 -0.185 0.000 2.326 125 Y HA 0.619 5.170 4.550 0.001 0.000 0.331 125 Y C 0.269 176.062 175.900 -0.179 0.000 0.962 125 Y CA -0.572 57.462 58.100 -0.110 0.000 1.167 125 Y CB 1.306 39.791 38.460 0.042 0.000 1.148 125 Y HN 0.550 nan 8.280 nan 0.000 0.463 126 R N 4.496 124.855 120.500 -0.235 0.000 2.445 126 R HA 0.460 4.801 4.340 0.001 0.000 0.308 126 R C -1.087 175.153 176.300 -0.100 0.000 0.961 126 R CA -0.819 55.183 56.100 -0.164 0.000 0.862 126 R CB 1.383 31.568 30.300 -0.193 0.000 1.144 126 R HN 0.650 nan 8.270 nan 0.000 0.447 127 N N 3.026 121.716 118.700 -0.018 0.000 2.238 127 N HA 0.438 5.178 4.740 0.001 0.000 0.302 127 N C -0.944 174.567 175.510 0.002 0.000 1.072 127 N CA -0.711 52.344 53.050 0.008 0.000 0.792 127 N CB 2.665 41.190 38.487 0.063 0.000 1.425 127 N HN 0.580 nan 8.380 nan 0.000 0.478 128 R N 0.607 121.108 120.500 0.001 0.000 2.781 128 R HA 0.555 4.896 4.340 0.001 0.000 0.269 128 R C 0.075 176.381 176.300 0.010 0.000 1.025 128 R CA -0.636 55.469 56.100 0.008 0.000 0.914 128 R CB 1.248 31.553 30.300 0.009 0.000 1.236 128 R HN 0.363 nan 8.270 nan 0.000 0.465 129 R N -0.320 120.189 120.500 0.014 0.000 3.835 129 R HA -0.231 4.109 4.340 0.001 0.000 0.455 129 R C 1.048 177.355 176.300 0.012 0.000 0.241 129 R CA 1.748 57.856 56.100 0.014 0.000 1.439 129 R CB -1.546 28.761 30.300 0.011 0.000 0.987 129 R HN 0.910 nan 8.270 nan 0.000 0.570 130 Q N -0.221 119.584 119.800 0.008 0.000 2.274 130 Q HA 0.101 4.442 4.340 0.001 0.000 0.198 130 Q C 1.649 177.654 176.000 0.007 0.000 0.955 130 Q CA 2.344 58.152 55.803 0.008 0.000 0.859 130 Q CB 0.152 28.893 28.738 0.005 0.000 0.956 130 Q HN 0.848 nan 8.270 nan 0.000 0.516 131 T N -2.671 111.885 114.554 0.003 0.000 3.111 131 T HA 0.280 4.631 4.350 0.001 0.000 0.284 131 T C 0.049 174.745 174.700 -0.007 0.000 0.983 131 T CA -0.330 61.771 62.100 0.001 0.000 0.900 131 T CB 0.367 69.234 68.868 -0.002 0.000 1.132 131 T HN -0.030 nan 8.240 nan 0.000 0.531 132 E N 1.558 121.752 120.200 -0.010 0.000 2.290 132 E HA 0.496 4.847 4.350 0.001 0.000 0.277 132 E C -0.964 175.611 176.600 -0.042 0.000 1.035 132 E CA -0.481 55.905 56.400 -0.024 0.000 0.873 132 E CB 1.639 31.328 29.700 -0.017 0.000 1.029 132 E HN 0.168 nan 8.360 nan 0.000 0.419 133 V N 2.601 122.467 119.914 -0.080 0.000 2.733 133 V HA 0.405 4.526 4.120 0.001 0.000 0.306 133 V C -0.198 175.757 176.094 -0.233 0.000 1.084 133 V CA -0.834 61.371 62.300 -0.157 0.000 0.905 133 V CB 2.086 33.822 31.823 -0.145 0.000 1.010 133 V HN 0.868 nan 8.190 nan 0.000 0.424 134 T N 0.951 115.311 114.554 -0.324 0.000 2.903 134 T HA 0.887 5.238 4.350 0.001 0.000 0.299 134 T C -1.088 173.292 174.700 -0.534 0.000 1.093 134 T CA -0.814 61.074 62.100 -0.354 0.000 1.002 134 T CB 2.040 70.788 68.868 -0.199 0.000 1.127 134 T HN 0.445 nan 8.240 nan 0.000 0.488 135 V N 2.561 122.131 119.914 -0.574 0.000 2.709 135 V HA 0.582 4.703 4.120 0.001 0.000 0.308 135 V C -0.882 174.870 176.094 -0.571 0.000 1.062 135 V CA -0.837 61.164 62.300 -0.497 0.000 0.901 135 V CB 1.833 33.430 31.823 -0.377 0.000 1.003 135 V HN 1.007 nan 8.190 nan 0.000 0.425 136 H N 1.798 120.809 119.070 -0.098 0.000 2.768 136 H HA 0.705 5.262 4.556 0.001 0.000 0.371 136 H C -0.585 174.750 175.328 0.012 0.000 1.151 136 H CA -0.500 55.543 56.048 -0.008 0.000 1.165 136 H CB 2.654 32.470 29.762 0.090 0.000 1.722 136 H HN 0.752 nan 8.280 nan 0.000 0.543 137 T N 0.728 115.366 114.554 0.140 0.000 2.876 137 T HA 0.709 5.060 4.350 0.001 0.000 0.289 137 T C -0.624 174.128 174.700 0.086 0.000 1.014 137 T CA -0.778 61.379 62.100 0.094 0.000 0.986 137 T CB 1.403 70.298 68.868 0.044 0.000 1.021 137 T HN 0.254 nan 8.240 nan 0.000 0.458 138 L N 1.150 122.411 121.223 0.064 0.000 2.479 138 L HA 0.854 5.195 4.340 0.001 0.000 0.255 138 L C 0.457 177.323 176.870 -0.006 0.000 1.026 138 L CA -0.826 54.029 54.840 0.025 0.000 0.842 138 L CB 2.005 44.083 42.059 0.032 0.000 1.444 138 L HN 1.050 nan 8.230 nan 0.000 0.409 139 G N -0.062 108.713 108.800 -0.043 0.000 2.410 139 G HA2 0.759 4.720 3.960 0.001 0.000 0.330 139 G HA3 0.759 4.720 3.960 0.001 0.000 0.330 139 G C -1.368 173.486 174.900 -0.077 0.000 1.142 139 G CA -0.510 44.558 45.100 -0.052 0.000 0.902 139 G HN 0.596 nan 8.290 nan 0.000 0.491 140 R N 0.681 121.137 120.500 -0.073 0.000 2.575 140 R HA 0.430 4.771 4.340 0.001 0.000 0.293 140 R C -1.135 175.129 176.300 -0.060 0.000 0.983 140 R CA -0.512 55.528 56.100 -0.101 0.000 0.887 140 R CB 1.632 31.849 30.300 -0.139 0.000 1.184 140 R HN 0.532 nan 8.270 nan 0.000 0.445 141 E N 3.110 123.270 120.200 -0.067 0.000 2.186 141 E HA 0.234 4.585 4.350 0.001 0.000 0.255 141 E C -1.403 175.180 176.600 -0.028 0.000 0.881 141 E CA -0.819 55.567 56.400 -0.023 0.000 0.752 141 E CB 1.833 31.518 29.700 -0.025 0.000 1.176 141 E HN 0.430 nan 8.360 nan 0.000 0.421 142 D N 2.047 122.450 120.400 0.004 0.000 2.269 142 D HA 0.347 4.988 4.640 0.001 0.000 0.244 142 D C -0.602 175.645 176.300 -0.089 0.000 0.992 142 D CA -0.561 53.426 54.000 -0.022 0.000 0.894 142 D CB 1.553 42.404 40.800 0.085 0.000 1.248 142 D HN 0.097 nan 8.370 nan 0.000 0.468 143 K N 1.214 121.456 120.400 -0.263 0.000 2.323 143 K HA 0.548 4.869 4.320 0.001 0.000 0.259 143 K C -0.699 175.587 176.600 -0.524 0.000 0.947 143 K CA -0.548 55.464 56.287 -0.458 0.000 0.819 143 K CB 1.683 33.694 32.500 -0.814 0.000 1.109 143 K HN 0.206 nan 8.250 nan 0.000 0.429 144 L N 3.432 124.577 121.223 -0.131 0.000 2.342 144 L HA 0.617 4.958 4.340 0.001 0.000 0.271 144 L C -0.136 176.984 176.870 0.415 0.000 1.008 144 L CA -1.095 53.803 54.840 0.097 0.000 0.818 144 L CB 1.790 43.797 42.059 -0.088 0.000 1.296 144 L HN 0.631 nan 8.230 nan 0.000 0.427 145 R N 1.128 121.921 120.500 0.488 0.000 2.807 145 R HA 0.536 4.877 4.340 0.001 0.000 0.276 145 R C -0.983 175.452 176.300 0.225 0.000 0.979 145 R CA -0.934 55.371 56.100 0.342 0.000 0.928 145 R CB 1.825 32.234 30.300 0.182 0.000 1.191 145 R HN 0.486 nan 8.270 nan 0.000 0.471 146 Q N 0.938 120.766 119.800 0.046 0.000 2.314 146 Q HA 0.076 4.417 4.340 0.001 0.000 0.258 146 Q C -1.195 174.696 176.000 -0.183 0.000 0.954 146 Q CA 0.408 56.056 55.803 -0.258 0.000 0.890 146 Q CB 1.093 29.646 28.738 -0.308 0.000 1.210 146 Q HN 0.674 nan 8.270 nan 0.000 0.410 147 D N 2.597 122.851 120.400 -0.244 0.000 2.443 147 D HA 0.281 4.922 4.640 0.001 0.000 0.281 147 D C -0.577 175.630 176.300 -0.155 0.000 1.210 147 D CA -0.348 53.570 54.000 -0.136 0.000 0.875 147 D CB 0.259 41.022 40.800 -0.063 0.000 1.125 147 D HN 0.644 nan 8.370 nan 0.000 0.503 148 G N 2.278 110.981 108.800 -0.161 0.000 2.192 148 G HA2 -0.053 3.908 3.960 0.001 0.000 0.258 148 G HA3 -0.053 3.908 3.960 0.001 0.000 0.258 148 G C 0.293 175.146 174.900 -0.077 0.000 1.185 148 G CA -0.277 44.747 45.100 -0.127 0.000 0.976 148 G HN 0.412 nan 8.290 nan 0.000 0.446 149 N N 1.988 120.654 118.700 -0.056 0.000 2.437 149 N HA 0.549 5.290 4.740 0.001 0.000 0.243 149 N C 0.682 176.156 175.510 -0.060 0.000 1.041 149 N CA 0.970 53.984 53.050 -0.060 0.000 0.940 149 N CB 0.778 39.251 38.487 -0.023 0.000 1.133 149 N HN 1.023 nan 8.380 nan 0.000 0.506 150 G N 1.385 110.091 108.800 -0.156 0.000 2.270 150 G HA2 0.018 3.978 3.960 0.001 0.000 0.268 150 G HA3 0.018 3.978 3.960 0.001 0.000 0.268 150 G C -1.529 173.095 174.900 -0.459 0.000 1.312 150 G CA -0.887 44.118 45.100 -0.157 0.000 1.050 150 G HN 0.288 nan 8.290 nan 0.000 0.474 151 F N 0.625 120.439 119.950 -0.227 0.000 2.579 151 F HA 0.787 5.314 4.527 0.001 0.000 0.324 151 F C 0.619 176.277 175.800 -0.236 0.000 1.058 151 F CA -0.684 57.091 58.000 -0.374 0.000 0.944 151 F CB 2.536 41.061 39.000 -0.793 0.000 1.245 151 F HN 0.320 nan 8.300 nan 0.000 0.477 152 K N 0.893 121.364 120.400 0.120 0.000 2.371 152 K HA 0.571 4.892 4.320 0.001 0.000 0.251 152 K C -1.574 175.155 176.600 0.214 0.000 0.934 152 K CA -1.024 55.356 56.287 0.155 0.000 0.798 152 K CB 2.937 35.511 32.500 0.123 0.000 1.204 152 K HN 0.406 nan 8.250 nan 0.000 0.427 153 V N 4.903 124.943 119.914 0.210 0.000 2.498 153 V HA 0.248 4.368 4.120 0.001 0.000 0.279 153 V C -0.144 176.084 176.094 0.224 0.000 1.048 153 V CA 0.085 62.492 62.300 0.179 0.000 0.967 153 V CB 0.256 32.200 31.823 0.200 0.000 0.988 153 V HN 0.793 nan 8.190 nan 0.000 0.473 154 F N 5.616 125.639 119.950 0.121 0.000 2.767 154 F HA 0.633 5.160 4.527 0.001 0.000 0.323 154 F C 0.470 176.359 175.800 0.149 0.000 1.091 154 F CA -0.602 57.471 58.000 0.122 0.000 1.192 154 F CB 0.362 39.415 39.000 0.088 0.000 1.056 154 F HN 0.259 nan 8.300 nan 0.000 0.571 155 R N 1.934 122.244 120.500 -0.317 0.000 2.538 155 R HA 0.499 4.840 4.340 0.001 0.000 0.292 155 R C -1.415 174.840 176.300 -0.076 0.000 1.008 155 R CA -0.578 55.468 56.100 -0.090 0.000 0.896 155 R CB 2.280 32.500 30.300 -0.133 0.000 1.187 155 R HN 0.356 nan 8.270 nan 0.000 0.440 156 R N 1.763 122.243 120.500 -0.033 0.000 2.483 156 R HA 0.333 4.674 4.340 0.001 0.000 0.303 156 R C -1.151 175.029 176.300 -0.199 0.000 0.987 156 R CA -0.537 55.487 56.100 -0.127 0.000 0.881 156 R CB 1.487 31.686 30.300 -0.168 0.000 1.177 156 R HN 0.478 nan 8.270 nan 0.000 0.451 157 K N 5.694 125.998 120.400 -0.160 0.000 2.244 157 K HA 0.411 4.732 4.320 0.001 0.000 0.260 157 K C -1.333 175.098 176.600 -0.281 0.000 0.951 157 K CA -0.602 55.549 56.287 -0.227 0.000 0.826 157 K CB 1.081 33.483 32.500 -0.163 0.000 1.108 157 K HN 0.519 nan 8.250 nan 0.000 0.433 158 L N 5.865 126.881 121.223 -0.346 0.000 2.349 158 L HA 0.470 4.811 4.340 0.001 0.000 0.278 158 L C -0.871 175.879 176.870 -0.199 0.000 0.996 158 L CA -0.981 53.700 54.840 -0.265 0.000 0.825 158 L CB 1.610 43.481 42.059 -0.313 0.000 1.243 158 L HN 0.575 nan 8.230 nan 0.000 0.412 159 I N 4.484 124.974 120.570 -0.134 0.000 2.371 159 I HA 0.301 4.472 4.170 0.001 0.000 0.282 159 I C -0.037 176.041 176.117 -0.065 0.000 1.031 159 I CA -0.006 61.239 61.300 -0.092 0.000 1.180 159 I CB 1.071 38.969 38.000 -0.170 0.000 1.336 159 I HN 0.373 nan 8.210 nan 0.000 0.467 160 L N 5.205 126.423 121.223 -0.009 0.000 2.417 160 L HA 0.195 4.536 4.340 0.001 0.000 0.268 160 L C 0.899 177.768 176.870 -0.001 0.000 1.158 160 L CA -0.068 54.784 54.840 0.021 0.000 0.819 160 L CB 0.710 42.802 42.059 0.055 0.000 1.112 160 L HN 0.559 nan 8.230 nan 0.000 0.458 161 D N 1.120 121.528 120.400 0.013 0.000 2.271 161 D HA 0.063 4.704 4.640 0.001 0.000 0.206 161 D C 0.574 176.875 176.300 0.002 0.000 0.967 161 D CA 0.461 54.453 54.000 -0.013 0.000 0.867 161 D CB 0.324 41.119 40.800 -0.008 0.000 0.960 161 D HN 0.529 nan 8.370 nan 0.000 0.509 162 A N 0.613 123.452 122.820 0.033 0.000 2.290 162 A HA 0.408 4.729 4.320 0.001 0.000 0.310 162 A C 1.197 178.803 177.584 0.037 0.000 1.202 162 A CA -0.413 51.642 52.037 0.030 0.000 0.837 162 A CB 1.499 20.523 19.000 0.041 0.000 1.139 162 A HN -0.130 nan 8.150 nan 0.000 0.509 163 R N 2.127 122.640 120.500 0.023 0.000 2.073 163 R HA 0.003 4.344 4.340 0.001 0.000 0.229 163 R C 0.036 176.352 176.300 0.025 0.000 1.120 163 R CA 1.726 57.842 56.100 0.026 0.000 0.967 163 R CB -0.334 29.973 30.300 0.011 0.000 0.862 163 R HN 0.460 nan 8.270 nan 0.000 0.436 164 V N 1.865 121.791 119.914 0.020 0.000 2.370 164 V HA 0.268 4.389 4.120 0.001 0.000 0.283 164 V C -0.508 175.606 176.094 0.033 0.000 1.023 164 V CA -0.708 61.604 62.300 0.020 0.000 0.857 164 V CB 1.473 33.300 31.823 0.008 0.000 0.985 164 V HN 0.230 nan 8.190 nan 0.000 0.443 165 T N 5.400 119.985 114.554 0.051 0.000 2.799 165 T HA 0.124 4.474 4.350 0.001 0.000 0.296 165 T C 0.428 175.166 174.700 0.063 0.000 0.947 165 T CA -0.009 62.146 62.100 0.091 0.000 1.141 165 T CB 0.188 69.127 68.868 0.119 0.000 0.891 165 T HN 0.674 nan 8.240 nan 0.000 0.533 166 Q N 3.079 122.897 119.800 0.030 0.000 3.091 166 Q HA 0.263 4.604 4.340 0.001 0.000 0.301 166 Q C -0.459 175.531 176.000 -0.017 0.000 1.337 166 Q CA -0.297 55.496 55.803 -0.017 0.000 1.083 166 Q CB 0.250 28.952 28.738 -0.061 0.000 1.477 166 Q HN 0.536 nan 8.270 nan 0.000 0.537 167 D N 0.022 120.459 120.400 0.063 0.000 2.648 167 D HA 0.052 4.692 4.640 0.001 0.000 0.244 167 D C 0.240 176.591 176.300 0.086 0.000 1.244 167 D CA -0.431 53.627 54.000 0.097 0.000 0.772 167 D CB 1.380 42.354 40.800 0.290 0.000 1.379 167 D HN 0.140 nan 8.370 nan 0.000 0.428 168 K N 0.720 121.160 120.400 0.067 0.000 2.211 168 K HA -0.050 4.271 4.320 0.001 0.000 0.203 168 K C 0.558 177.192 176.600 0.057 0.000 1.050 168 K CA 0.826 57.142 56.287 0.049 0.000 0.945 168 K CB -0.375 32.144 32.500 0.032 0.000 0.732 168 K HN 0.426 nan 8.250 nan 0.000 0.451 169 N N -0.925 117.830 118.700 0.092 0.000 3.020 169 N HA 0.217 4.958 4.740 0.001 0.000 0.248 169 N C -0.877 174.693 175.510 0.100 0.000 1.480 169 N CA -0.980 52.118 53.050 0.079 0.000 0.874 169 N CB 0.792 39.323 38.487 0.073 0.000 1.433 169 N HN -0.054 nan 8.380 nan 0.000 0.530 170 L N -0.116 121.099 121.223 -0.015 0.000 3.154 170 L HA 0.330 4.671 4.340 0.001 0.000 0.266 170 L C -0.772 175.859 176.870 -0.398 0.000 1.300 170 L CA -0.320 54.367 54.840 -0.256 0.000 1.028 170 L CB -0.088 41.793 42.059 -0.297 0.000 1.412 170 L HN 0.594 nan 8.230 nan 0.000 0.564 171 Y N 2.223 122.398 120.300 -0.208 0.000 2.667 171 Y HA 0.291 4.842 4.550 0.001 0.000 0.340 171 Y C -0.335 175.438 175.900 -0.212 0.000 1.303 171 Y CA -0.882 57.074 58.100 -0.240 0.000 1.769 171 Y CB -0.345 38.012 38.460 -0.173 0.000 1.804 171 Y HN 0.169 nan 8.280 nan 0.000 0.451 172 F N 0.209 119.919 119.950 -0.400 0.000 2.654 172 F HA 0.603 5.131 4.527 0.001 0.000 0.308 172 F C -1.859 173.580 175.800 -0.602 0.000 1.108 172 F CA -2.250 55.482 58.000 -0.446 0.000 0.957 172 F CB 0.684 39.580 39.000 -0.172 0.000 1.309 172 F HN -0.138 nan 8.300 nan 0.000 0.446 173 F N 0.825 120.775 119.950 0.000 0.000 2.377 173 F HA 0.685 5.212 4.527 0.001 0.000 0.328 173 F C 0.421 176.235 175.800 0.023 0.000 1.094 173 F CA -0.446 57.429 58.000 -0.208 0.000 1.093 173 F CB 1.334 39.913 39.000 -0.703 0.000 1.214 173 F HN 0.651 nan 8.300 nan 0.000 0.518 174 C N 0.000 119.429 119.300 0.215 0.000 2.653 174 C HA 0.000 4.461 4.460 0.001 0.000 0.325 174 C CA 0.000 59.080 59.018 0.104 0.000 1.963 174 C CB 0.000 27.792 27.740 0.087 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568