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 2ntt_1_B DATA FIRST_RESID 1 DATA SEQUENCE QGDIGIDNLR NFYTKKDFVD LKDVKDNDTP IANQLQFSNE SYDLISESKD DATA SEQUENCE FNKFSNFKGK KLDVFGISYN GQSNTKYIYG GVTATNEYLD KSRNIPINIW DATA SEQUENCE INGNHKTIST NKVSTNKKFV TAQEIDVKLR KYLQEEYNIY GHNGTKKGEE DATA SEQUENCE YGHKSKFYSG FNIGKVTFHL NNNDTFSYDL FYTGDDGLPK SFLKIYEDNK DATA SEQUENCE TVESEKFHLD VDISYKA 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 2 G N 0.966 109.762 108.800 -0.007 0.000 2.580 2 G HA2 0.380 4.346 3.960 0.010 0.000 0.278 2 G HA3 0.380 4.346 3.960 0.010 0.000 0.278 2 G C -0.857 174.032 174.900 -0.018 0.000 1.212 2 G CA -0.169 44.923 45.100 -0.014 0.000 0.939 2 G HN -0.019 nan 8.290 nan 0.000 0.513 3 D N 0.388 120.768 120.400 -0.034 0.000 2.467 3 D HA 0.141 4.787 4.640 0.010 0.000 0.220 3 D C 1.291 177.568 176.300 -0.040 0.000 1.103 3 D CA -0.351 53.624 54.000 -0.041 0.000 0.886 3 D CB 1.640 42.398 40.800 -0.071 0.000 1.025 3 D HN 0.232 nan 8.370 nan 0.000 0.514 4 I N 1.408 121.974 120.570 -0.006 0.000 2.567 4 I HA -0.167 4.009 4.170 0.010 0.000 0.257 4 I C 2.012 178.154 176.117 0.043 0.000 1.184 4 I CA 0.862 62.176 61.300 0.024 0.000 1.451 4 I CB 0.325 38.351 38.000 0.044 0.000 1.089 4 I HN 0.406 nan 8.210 nan 0.000 0.441 5 G N 0.959 109.768 108.800 0.015 0.000 2.462 5 G HA2 -0.236 3.730 3.960 0.010 0.000 0.220 5 G HA3 -0.236 3.730 3.960 0.010 0.000 0.220 5 G C 1.537 176.406 174.900 -0.051 0.000 1.121 5 G CA 0.782 45.882 45.100 0.000 0.000 0.758 5 G HN 0.437 nan 8.290 nan 0.000 0.559 6 I N 0.807 121.301 120.570 -0.127 0.000 2.133 6 I HA -0.118 4.058 4.170 0.010 0.000 0.238 6 I C 2.337 178.453 176.117 -0.001 0.000 1.074 6 I CA 1.311 62.461 61.300 -0.249 0.000 1.342 6 I CB -0.221 37.497 38.000 -0.470 0.000 1.053 6 I HN -0.001 nan 8.210 nan 0.000 0.404 7 D N 0.765 121.179 120.400 0.023 0.000 2.144 7 D HA -0.153 4.493 4.640 0.010 0.000 0.199 7 D C 1.947 178.344 176.300 0.161 0.000 0.984 7 D CA 1.087 55.140 54.000 0.088 0.000 0.834 7 D CB -0.430 40.408 40.800 0.063 0.000 0.955 7 D HN 0.242 nan 8.370 nan 0.000 0.465 8 N N 0.219 119.043 118.700 0.207 0.000 2.142 8 N HA -0.052 4.694 4.740 0.010 0.000 0.186 8 N C 2.037 177.775 175.510 0.381 0.000 1.023 8 N CA 0.330 53.642 53.050 0.436 0.000 0.852 8 N CB -0.343 38.446 38.487 0.504 0.000 0.998 8 N HN 0.235 nan 8.380 nan 0.000 0.424 9 L N 0.671 121.881 121.223 -0.022 0.000 2.017 9 L HA -0.119 4.227 4.340 0.010 0.000 0.208 9 L C 2.642 179.490 176.870 -0.037 0.000 1.073 9 L CA 1.079 55.787 54.840 -0.221 0.000 0.745 9 L CB -0.312 41.370 42.059 -0.628 0.000 0.894 9 L HN 0.183 nan 8.230 nan 0.000 0.432 10 R N 0.317 120.818 120.500 0.002 0.000 2.083 10 R HA -0.230 4.116 4.340 0.010 0.000 0.237 10 R C 2.153 178.596 176.300 0.240 0.000 1.137 10 R CA 2.177 58.397 56.100 0.200 0.000 0.951 10 R CB -0.224 30.242 30.300 0.277 0.000 0.851 10 R HN 0.317 nan 8.270 nan 0.000 0.434 11 N N -0.072 118.742 118.700 0.189 0.000 2.062 11 N HA -0.152 4.594 4.740 0.010 0.000 0.191 11 N C 1.553 177.081 175.510 0.029 0.000 1.042 11 N CA 1.774 54.857 53.050 0.055 0.000 0.845 11 N CB -0.385 38.061 38.487 -0.067 0.000 1.024 11 N HN 0.152 nan 8.380 nan 0.000 0.424 12 F N -1.017 119.062 119.950 0.215 0.000 2.234 12 F HA -0.002 4.530 4.527 0.009 0.000 0.299 12 F C 1.513 177.434 175.800 0.202 0.000 1.087 12 F CA 0.827 58.952 58.000 0.207 0.000 1.340 12 F CB -0.271 38.901 39.000 0.286 0.000 1.031 12 F HN 0.121 nan 8.300 nan 0.000 0.500 13 Y N -0.902 119.682 120.300 0.473 0.000 2.448 13 Y HA -0.059 4.497 4.550 0.010 0.000 0.289 13 Y C 2.437 178.597 175.900 0.434 0.000 1.114 13 Y CA 1.406 59.826 58.100 0.532 0.000 1.235 13 Y CB -0.209 38.550 38.460 0.498 0.000 1.045 13 Y HN 0.068 nan 8.280 nan 0.000 0.554 14 T N -4.641 110.150 114.554 0.395 0.000 2.986 14 T HA 0.227 4.583 4.350 0.010 0.000 0.264 14 T C 1.243 175.989 174.700 0.078 0.000 0.964 14 T CA -0.114 62.137 62.100 0.251 0.000 0.895 14 T CB 0.306 69.367 68.868 0.321 0.000 1.163 14 T HN 0.028 nan 8.240 nan 0.000 0.517 15 K N 0.565 120.981 120.400 0.027 0.000 2.325 15 K HA 0.319 4.645 4.320 0.010 0.000 0.203 15 K C 0.666 177.188 176.600 -0.130 0.000 1.128 15 K CA -0.178 56.083 56.287 -0.043 0.000 0.931 15 K CB 0.462 32.950 32.500 -0.019 0.000 1.125 15 K HN 0.135 nan 8.250 nan 0.000 0.487 16 K N 2.676 122.978 120.400 -0.164 0.000 2.412 16 K HA -0.023 4.303 4.320 0.010 0.000 0.281 16 K C -0.807 175.649 176.600 -0.239 0.000 1.027 16 K CA -0.013 56.156 56.287 -0.198 0.000 0.989 16 K CB 0.495 32.841 32.500 -0.257 0.000 0.935 16 K HN -0.044 nan 8.250 nan 0.000 0.475 17 D N 3.883 124.165 120.400 -0.197 0.000 2.458 17 D HA -0.009 4.637 4.640 0.010 0.000 0.243 17 D C -0.055 176.155 176.300 -0.149 0.000 1.146 17 D CA 0.372 54.239 54.000 -0.222 0.000 0.877 17 D CB 0.204 40.936 40.800 -0.114 0.000 1.176 17 D HN 0.292 nan 8.370 nan 0.000 0.461 18 F N 0.692 120.600 119.950 -0.070 0.000 2.506 18 F HA 0.021 4.553 4.527 0.010 0.000 0.351 18 F C 1.155 176.767 175.800 -0.313 0.000 1.136 18 F CA -0.929 56.948 58.000 -0.205 0.000 1.298 18 F CB 0.447 39.247 39.000 -0.333 0.000 1.145 18 F HN -0.033 nan 8.300 nan 0.000 0.593 19 V N 2.142 121.990 119.914 -0.110 0.000 2.599 19 V HA -0.073 4.053 4.120 0.010 0.000 0.300 19 V C -0.143 175.655 176.094 -0.494 0.000 1.034 19 V CA 0.631 62.811 62.300 -0.199 0.000 1.115 19 V CB 0.623 32.379 31.823 -0.113 0.000 0.934 19 V HN 0.643 nan 8.190 nan 0.000 0.485 20 D N 4.921 125.157 120.400 -0.274 0.000 2.381 20 D HA 0.348 4.994 4.640 0.010 0.000 0.245 20 D C -0.910 175.365 176.300 -0.042 0.000 1.297 20 D CA -0.290 53.606 54.000 -0.173 0.000 0.931 20 D CB 0.534 41.298 40.800 -0.060 0.000 1.334 20 D HN 0.377 nan 8.370 nan 0.000 0.535 21 L N 2.385 123.572 121.223 -0.059 0.000 2.329 21 L HA 0.579 4.925 4.340 0.010 0.000 0.279 21 L C 0.258 177.086 176.870 -0.071 0.000 1.014 21 L CA -0.864 53.922 54.840 -0.090 0.000 0.814 21 L CB 1.776 43.719 42.059 -0.193 0.000 1.257 21 L HN -0.074 nan 8.230 nan 0.000 0.424 22 K N 1.945 122.312 120.400 -0.056 0.000 2.426 22 K HA 0.227 4.553 4.320 0.010 0.000 0.254 22 K C -0.781 175.795 176.600 -0.041 0.000 0.936 22 K CA -0.719 55.546 56.287 -0.037 0.000 0.801 22 K CB 1.822 34.304 32.500 -0.030 0.000 1.139 22 K HN 0.601 nan 8.250 nan 0.000 0.424 23 D N 0.798 121.183 120.400 -0.024 0.000 2.705 23 D HA -0.159 4.487 4.640 0.010 0.000 0.240 23 D C -0.703 175.591 176.300 -0.011 0.000 1.137 23 D CA 0.691 54.692 54.000 0.001 0.000 0.677 23 D CB -0.766 40.046 40.800 0.020 0.000 1.049 23 D HN 0.266 nan 8.370 nan 0.000 0.427 24 V N -1.417 118.477 119.914 -0.034 0.000 2.483 24 V HA 0.527 4.653 4.120 0.010 0.000 0.295 24 V C 0.530 176.710 176.094 0.144 0.000 1.035 24 V CA -0.961 61.351 62.300 0.021 0.000 0.896 24 V CB 1.969 33.766 31.823 -0.043 0.000 0.986 24 V HN 0.228 nan 8.190 nan 0.000 0.447 25 K N 2.809 123.293 120.400 0.141 0.000 2.297 25 K HA 0.234 4.560 4.320 0.010 0.000 0.286 25 K C -0.113 176.558 176.600 0.119 0.000 1.053 25 K CA -0.332 56.024 56.287 0.116 0.000 0.940 25 K CB 0.707 33.231 32.500 0.040 0.000 1.019 25 K HN 1.038 nan 8.250 nan 0.000 0.475 26 D N 2.764 123.180 120.400 0.028 0.000 2.423 26 D HA -0.048 4.598 4.640 0.010 0.000 0.238 26 D C 0.383 176.545 176.300 -0.230 0.000 1.142 26 D CA 0.407 54.202 54.000 -0.341 0.000 0.884 26 D CB 0.704 41.291 40.800 -0.356 0.000 1.199 26 D HN 0.572 nan 8.370 nan 0.000 0.438 27 N N 1.741 120.268 118.700 -0.290 0.000 2.515 27 N HA -0.067 4.679 4.740 0.010 0.000 0.185 27 N C -0.332 175.097 175.510 -0.134 0.000 1.109 27 N CA 0.171 53.117 53.050 -0.174 0.000 0.903 27 N CB 0.062 38.448 38.487 -0.169 0.000 0.969 27 N HN 0.533 nan 8.380 nan 0.000 0.450 28 D N 1.076 121.387 120.400 -0.148 0.000 2.705 28 D HA -0.140 4.506 4.640 0.010 0.000 0.240 28 D C -0.215 176.034 176.300 -0.085 0.000 1.137 28 D CA 0.745 54.685 54.000 -0.100 0.000 0.677 28 D CB -1.216 39.545 40.800 -0.066 0.000 1.049 28 D HN 0.382 nan 8.370 nan 0.000 0.427 29 T N -2.592 111.901 114.554 -0.100 0.000 2.788 29 T HA 0.566 4.922 4.350 0.010 0.000 0.287 29 T C -1.318 173.343 174.700 -0.064 0.000 1.007 29 T CA -0.796 61.257 62.100 -0.078 0.000 1.005 29 T CB 1.429 70.248 68.868 -0.083 0.000 1.012 29 T HN -0.102 nan 8.240 nan 0.000 0.530 30 P HA 0.278 nan 4.420 nan 0.000 0.245 30 P C 0.037 177.299 177.300 -0.062 0.000 1.212 30 P CA 0.035 63.105 63.100 -0.049 0.000 0.774 30 P CB -0.283 31.394 31.700 -0.038 0.000 0.999 31 I N 0.141 120.671 120.570 -0.068 0.000 2.505 31 I HA 0.069 4.245 4.170 0.010 0.000 0.287 31 I C 1.638 177.680 176.117 -0.125 0.000 1.104 31 I CA -0.332 60.919 61.300 -0.082 0.000 1.387 31 I CB 0.902 38.869 38.000 -0.056 0.000 1.404 31 I HN -0.067 nan 8.210 nan 0.000 0.528 32 A N 6.227 128.915 122.820 -0.221 0.000 2.015 32 A HA -0.142 4.184 4.320 0.010 0.000 0.219 32 A C 1.775 179.014 177.584 -0.574 0.000 1.163 32 A CA 1.434 53.239 52.037 -0.387 0.000 0.646 32 A CB -0.357 18.336 19.000 -0.511 0.000 0.806 32 A HN 0.873 nan 8.150 nan 0.000 0.448 33 N N -0.691 117.704 118.700 -0.507 0.000 2.230 33 N HA 0.052 4.798 4.740 0.010 0.000 0.202 33 N C -0.167 175.412 175.510 0.116 0.000 1.119 33 N CA -0.011 52.819 53.050 -0.366 0.000 0.851 33 N CB 0.210 38.540 38.487 -0.262 0.000 0.990 33 N HN 0.565 nan 8.380 nan 0.000 0.497 34 Q N 0.576 120.487 119.800 0.185 0.000 2.372 34 Q HA 0.533 4.879 4.340 0.010 0.000 0.273 34 Q C -1.050 175.004 176.000 0.090 0.000 1.078 34 Q CA -0.677 55.280 55.803 0.257 0.000 0.806 34 Q CB 2.972 31.775 28.738 0.108 0.000 1.332 34 Q HN 0.098 nan 8.270 nan 0.000 0.435 35 L N 1.160 122.340 121.223 -0.071 0.000 2.334 35 L HA 0.586 4.932 4.340 0.010 0.000 0.270 35 L C -0.503 176.107 176.870 -0.434 0.000 1.018 35 L CA -0.693 53.901 54.840 -0.410 0.000 0.811 35 L CB 1.813 43.482 42.059 -0.651 0.000 1.271 35 L HN 0.536 nan 8.230 nan 0.000 0.443 36 Q N 1.321 120.665 119.800 -0.759 0.000 2.271 36 Q HA 0.490 4.836 4.340 0.010 0.000 0.268 36 Q C -2.042 173.474 176.000 -0.806 0.000 1.021 36 Q CA -0.478 54.988 55.803 -0.561 0.000 0.802 36 Q CB 1.901 30.468 28.738 -0.286 0.000 1.282 36 Q HN 0.458 nan 8.270 nan 0.000 0.431 37 F N 1.824 121.735 119.950 -0.066 0.000 2.445 37 F HA 0.385 4.918 4.527 0.010 0.000 0.348 37 F C 0.106 175.845 175.800 -0.101 0.000 1.125 37 F CA -0.759 57.195 58.000 -0.077 0.000 0.983 37 F CB 2.047 41.007 39.000 -0.066 0.000 1.198 37 F HN 0.405 nan 8.300 nan 0.000 0.436 38 S N 3.548 119.257 115.700 0.014 0.000 2.541 38 S HA 0.676 5.152 4.470 0.010 0.000 0.283 38 S C -0.546 173.987 174.600 -0.112 0.000 1.196 38 S CA -0.773 57.387 58.200 -0.067 0.000 1.062 38 S CB 1.479 64.637 63.200 -0.069 0.000 1.009 38 S HN 0.759 nan 8.310 nan 0.000 0.502 39 N N 1.201 119.770 118.700 -0.218 0.000 3.102 39 N HA 0.287 5.033 4.740 0.010 0.000 0.299 39 N C 0.027 175.415 175.510 -0.204 0.000 1.482 39 N CA -0.843 52.065 53.050 -0.236 0.000 0.785 39 N CB 0.874 39.149 38.487 -0.353 0.000 1.680 39 N HN 0.605 nan 8.380 nan 0.000 0.594 40 E N -0.044 120.061 120.200 -0.159 0.000 2.204 40 E HA -0.046 4.309 4.350 0.010 0.000 0.194 40 E C 1.005 177.560 176.600 -0.077 0.000 0.989 40 E CA 1.249 57.592 56.400 -0.096 0.000 0.824 40 E CB 0.114 29.774 29.700 -0.066 0.000 0.756 40 E HN 0.478 nan 8.360 nan 0.000 0.477 41 S N -0.853 114.782 115.700 -0.108 0.000 2.468 41 S HA 0.067 4.543 4.470 0.010 0.000 0.226 41 S C -0.058 174.603 174.600 0.101 0.000 1.051 41 S CA 0.266 58.479 58.200 0.021 0.000 0.943 41 S CB 0.269 63.552 63.200 0.139 0.000 0.810 41 S HN 0.307 nan 8.310 nan 0.000 0.509 42 Y N -0.591 119.688 120.300 -0.036 0.000 2.670 42 Y HA 0.721 5.277 4.550 0.010 0.000 0.334 42 Y C -2.096 173.773 175.900 -0.051 0.000 1.185 42 Y CA -1.661 56.408 58.100 -0.052 0.000 1.053 42 Y CB 0.406 38.828 38.460 -0.063 0.000 1.298 42 Y HN -0.271 nan 8.280 nan 0.000 0.459 43 D N 1.793 122.252 120.400 0.098 0.000 2.193 43 D HA 0.354 5.000 4.640 0.010 0.000 0.244 43 D C -1.277 175.108 176.300 0.142 0.000 1.064 43 D CA -0.237 53.782 54.000 0.031 0.000 0.845 43 D CB 2.236 43.016 40.800 -0.034 0.000 1.148 43 D HN 0.639 nan 8.370 nan 0.000 0.464 44 L N 3.312 124.635 121.223 0.167 0.000 2.265 44 L HA 0.436 4.782 4.340 0.010 0.000 0.288 44 L C -0.873 176.068 176.870 0.118 0.000 1.058 44 L CA -0.156 54.790 54.840 0.177 0.000 0.809 44 L CB 0.475 42.694 42.059 0.267 0.000 1.179 44 L HN 0.314 nan 8.230 nan 0.000 0.429 45 I N 4.371 124.938 120.570 -0.006 0.000 2.330 45 I HA 0.276 4.452 4.170 0.010 0.000 0.289 45 I C 0.070 176.282 176.117 0.157 0.000 1.001 45 I CA -0.287 61.028 61.300 0.024 0.000 1.193 45 I CB 1.589 39.542 38.000 -0.078 0.000 1.345 45 I HN 0.618 nan 8.210 nan 0.000 0.461 46 S N 6.410 122.255 115.700 0.241 0.000 2.499 46 S HA 0.359 4.835 4.470 0.010 0.000 0.279 46 S C -0.351 174.514 174.600 0.443 0.000 1.219 46 S CA -0.554 57.858 58.200 0.354 0.000 1.062 46 S CB 0.566 64.048 63.200 0.470 0.000 0.978 46 S HN 0.533 nan 8.310 nan 0.000 0.489 47 E N 2.312 122.717 120.200 0.341 0.000 2.183 47 E HA 0.535 4.891 4.350 0.010 0.000 0.271 47 E C -0.999 175.725 176.600 0.206 0.000 0.919 47 E CA -0.652 55.910 56.400 0.270 0.000 0.781 47 E CB 1.957 31.712 29.700 0.092 0.000 1.140 47 E HN 0.462 nan 8.360 nan 0.000 0.402 48 S N 0.911 116.561 115.700 -0.082 0.000 2.556 48 S HA 0.206 4.682 4.470 0.010 0.000 0.271 48 S C -0.020 174.529 174.600 -0.085 0.000 1.135 48 S CA -0.780 57.239 58.200 -0.301 0.000 0.858 48 S CB 1.079 63.593 63.200 -1.143 0.000 1.114 48 S HN 0.628 nan 8.310 nan 0.000 0.468 49 K N 0.934 121.291 120.400 -0.071 0.000 2.404 49 K HA 0.207 4.533 4.320 0.010 0.000 0.194 49 K C -0.120 176.350 176.600 -0.216 0.000 1.023 49 K CA -0.008 56.219 56.287 -0.100 0.000 1.094 49 K CB 0.022 32.433 32.500 -0.149 0.000 0.841 49 K HN 0.352 nan 8.250 nan 0.000 0.523 50 D N 1.319 121.611 120.400 -0.179 0.000 2.522 50 D HA 0.100 4.746 4.640 0.010 0.000 0.218 50 D C 0.147 176.455 176.300 0.013 0.000 1.149 50 D CA -0.580 53.333 54.000 -0.146 0.000 0.981 50 D CB -0.342 40.361 40.800 -0.161 0.000 1.041 50 D HN 0.204 nan 8.370 nan 0.000 0.518 51 F N 1.101 120.962 119.950 -0.148 0.000 2.216 51 F HA -0.188 4.345 4.527 0.010 0.000 0.300 51 F C 2.201 177.985 175.800 -0.027 0.000 1.085 51 F CA 0.235 58.196 58.000 -0.065 0.000 1.326 51 F CB 0.036 39.012 39.000 -0.040 0.000 1.027 51 F HN 0.289 nan 8.300 nan 0.000 0.497 52 N N 1.283 120.058 118.700 0.125 0.000 2.106 52 N HA -0.217 4.529 4.740 0.010 0.000 0.188 52 N C 1.743 177.233 175.510 -0.033 0.000 1.029 52 N CA 1.442 54.511 53.050 0.033 0.000 0.848 52 N CB -0.235 38.241 38.487 -0.018 0.000 1.007 52 N HN 0.132 nan 8.380 nan 0.000 0.423 53 K N -0.552 119.800 120.400 -0.081 0.000 2.026 53 K HA -0.132 4.194 4.320 0.010 0.000 0.208 53 K C 1.919 178.384 176.600 -0.226 0.000 1.048 53 K CA 1.289 57.416 56.287 -0.268 0.000 0.929 53 K CB -0.414 31.942 32.500 -0.240 0.000 0.713 53 K HN 0.256 nan 8.250 nan 0.000 0.439 54 F N 0.629 120.467 119.950 -0.188 0.000 2.171 54 F HA -0.224 4.308 4.527 0.010 0.000 0.300 54 F C 2.905 178.684 175.800 -0.034 0.000 1.090 54 F CA 0.807 58.777 58.000 -0.050 0.000 1.293 54 F CB -0.161 38.861 39.000 0.036 0.000 1.013 54 F HN 0.236 nan 8.300 nan 0.000 0.486 55 S N 0.495 116.267 115.700 0.121 0.000 2.368 55 S HA -0.202 4.274 4.470 0.010 0.000 0.225 55 S C 1.819 176.436 174.600 0.029 0.000 1.030 55 S CA 1.665 59.897 58.200 0.053 0.000 0.999 55 S CB -0.346 62.880 63.200 0.042 0.000 0.844 55 S HN 0.320 nan 8.310 nan 0.000 0.459 56 N N 0.552 119.238 118.700 -0.023 0.000 2.309 56 N HA 0.011 4.757 4.740 0.010 0.000 0.182 56 N C 0.975 176.583 175.510 0.164 0.000 1.018 56 N CA 0.889 53.937 53.050 -0.003 0.000 0.876 56 N CB -0.472 37.950 38.487 -0.108 0.000 0.972 56 N HN 0.420 nan 8.380 nan 0.000 0.434 57 F N 1.211 121.171 119.950 0.018 0.000 2.743 57 F HA 0.173 4.706 4.527 0.010 0.000 0.297 57 F C 0.890 176.652 175.800 -0.064 0.000 1.131 57 F CA -0.222 57.764 58.000 -0.023 0.000 1.426 57 F CB -0.356 38.607 39.000 -0.061 0.000 1.116 57 F HN -0.273 nan 8.300 nan 0.000 0.583 58 K N 0.804 121.270 120.400 0.110 0.000 2.472 58 K HA 0.136 4.462 4.320 0.010 0.000 0.280 58 K C 1.335 177.939 176.600 0.006 0.000 1.028 58 K CA 0.927 57.219 56.287 0.009 0.000 1.045 58 K CB -0.272 32.225 32.500 -0.006 0.000 0.902 58 K HN 0.415 nan 8.250 nan 0.000 0.478 59 G N 2.627 111.405 108.800 -0.036 0.000 2.168 59 G HA2 -0.256 3.710 3.960 0.010 0.000 0.263 59 G HA3 -0.256 3.710 3.960 0.010 0.000 0.263 59 G C 0.089 174.988 174.900 -0.001 0.000 0.977 59 G CA 0.300 45.384 45.100 -0.027 0.000 0.659 59 G HN 0.470 nan 8.290 nan 0.000 0.533 60 K N 0.228 120.637 120.400 0.015 0.000 2.087 60 K HA 0.442 4.768 4.320 0.010 0.000 0.255 60 K C 0.479 177.090 176.600 0.017 0.000 0.988 60 K CA -0.697 55.600 56.287 0.017 0.000 0.915 60 K CB 0.823 33.336 32.500 0.022 0.000 1.043 60 K HN 0.030 nan 8.250 nan 0.000 0.457 61 K N 2.268 122.673 120.400 0.009 0.000 2.339 61 K HA 0.312 4.638 4.320 0.010 0.000 0.286 61 K C 0.083 176.661 176.600 -0.037 0.000 1.050 61 K CA -0.090 56.205 56.287 0.014 0.000 0.956 61 K CB 0.242 32.753 32.500 0.018 0.000 0.990 61 K HN 0.428 nan 8.250 nan 0.000 0.475 62 L N 1.561 122.759 121.223 -0.041 0.000 2.359 62 L HA 0.395 4.741 4.340 0.010 0.000 0.256 62 L C -0.529 176.247 176.870 -0.157 0.000 1.026 62 L CA -1.139 53.611 54.840 -0.149 0.000 0.828 62 L CB 2.075 44.032 42.059 -0.171 0.000 1.406 62 L HN 0.394 nan 8.230 nan 0.000 0.413 63 D N 0.764 121.080 120.400 -0.141 0.000 2.163 63 D HA 0.615 5.261 4.640 0.010 0.000 0.248 63 D C -0.931 175.281 176.300 -0.146 0.000 1.035 63 D CA -0.129 53.812 54.000 -0.097 0.000 0.872 63 D CB 2.586 43.406 40.800 0.034 0.000 1.183 63 D HN 0.055 nan 8.370 nan 0.000 0.445 64 V N 2.227 122.046 119.914 -0.157 0.000 2.638 64 V HA 0.545 4.671 4.120 0.010 0.000 0.306 64 V C -0.949 175.169 176.094 0.040 0.000 1.052 64 V CA -0.917 61.307 62.300 -0.127 0.000 0.885 64 V CB 1.765 33.367 31.823 -0.369 0.000 0.999 64 V HN 0.448 nan 8.190 nan 0.000 0.424 65 F N 2.698 122.626 119.950 -0.037 0.000 2.588 65 F HA 0.878 5.410 4.527 0.010 0.000 0.314 65 F C 0.309 176.083 175.800 -0.044 0.000 1.134 65 F CA 0.752 58.740 58.000 -0.021 0.000 0.961 65 F CB 2.171 41.161 39.000 -0.017 0.000 1.239 65 F HN 0.863 nan 8.300 nan 0.000 0.448 66 G N 4.483 113.195 108.800 -0.146 0.000 2.441 66 G HA2 0.220 4.186 3.960 0.010 0.000 0.222 66 G HA3 0.220 4.186 3.960 0.010 0.000 0.222 66 G C -1.973 172.901 174.900 -0.044 0.000 1.254 66 G CA -0.836 44.227 45.100 -0.063 0.000 0.959 66 G HN 0.608 nan 8.290 nan 0.000 0.474 67 I N 2.125 122.742 120.570 0.077 0.000 2.362 67 I HA 0.484 4.660 4.170 0.010 0.000 0.289 67 I C 0.594 176.872 176.117 0.268 0.000 0.994 67 I CA -0.624 60.816 61.300 0.233 0.000 1.158 67 I CB 1.889 40.039 38.000 0.251 0.000 1.315 67 I HN 0.628 nan 8.210 nan 0.000 0.451 68 S N 6.044 121.893 115.700 0.247 0.000 2.651 68 S HA 0.742 5.218 4.470 0.010 0.000 0.291 68 S C -0.764 174.047 174.600 0.352 0.000 1.141 68 S CA -0.527 57.792 58.200 0.197 0.000 1.027 68 S CB 1.536 64.764 63.200 0.047 0.000 1.043 68 S HN 0.570 nan 8.310 nan 0.000 0.530 69 Y N -0.940 119.444 120.300 0.140 0.000 2.638 69 Y HA 0.552 5.108 4.550 0.010 0.000 0.339 69 Y C -0.440 175.527 175.900 0.112 0.000 1.084 69 Y CA -1.360 56.847 58.100 0.177 0.000 1.068 69 Y CB 0.801 39.264 38.460 0.005 0.000 1.294 69 Y HN 0.750 nan 8.280 nan 0.000 0.480 70 N N 0.341 119.155 118.700 0.192 0.000 2.513 70 N HA 0.404 5.150 4.740 0.010 0.000 0.268 70 N C -0.263 175.266 175.510 0.032 0.000 1.180 70 N CA 0.186 53.261 53.050 0.043 0.000 0.948 70 N CB 0.748 39.289 38.487 0.091 0.000 1.083 70 N HN 1.019 nan 8.380 nan 0.000 0.455 71 G N 1.555 110.289 108.800 -0.110 0.000 2.597 71 G HA2 0.274 4.240 3.960 0.010 0.000 0.317 71 G HA3 0.274 4.240 3.960 0.010 0.000 0.317 71 G C -0.895 173.980 174.900 -0.042 0.000 1.230 71 G CA -0.426 44.624 45.100 -0.083 0.000 0.996 71 G HN 0.577 nan 8.290 nan 0.000 0.490 72 Q N 0.241 120.046 119.800 0.007 0.000 2.395 72 Q HA 0.395 4.741 4.340 0.010 0.000 0.271 72 Q C 1.108 177.092 176.000 -0.027 0.000 1.026 72 Q CA 1.182 56.988 55.803 0.006 0.000 0.900 72 Q CB 1.035 29.790 28.738 0.028 0.000 1.266 72 Q HN 0.856 nan 8.270 nan 0.000 0.430 73 S N 2.054 117.746 115.700 -0.014 0.000 3.927 73 S HA -0.355 4.121 4.470 0.010 0.000 0.618 73 S C -0.157 174.430 174.600 -0.023 0.000 2.201 73 S CA 1.601 59.792 58.200 -0.014 0.000 4.160 73 S CB -1.126 62.068 63.200 -0.010 0.000 0.266 73 S HN 0.907 nan 8.310 nan 0.000 0.760 74 N N 1.904 120.597 118.700 -0.011 0.000 3.052 74 N HA 0.333 5.079 4.740 0.010 0.000 0.302 74 N C -0.454 175.066 175.510 0.017 0.000 1.332 74 N CA 0.424 53.487 53.050 0.022 0.000 1.129 74 N CB 0.536 39.049 38.487 0.043 0.000 1.436 74 N HN 0.707 nan 8.380 nan 0.000 0.536 75 T N -2.515 111.995 114.554 -0.073 0.000 2.906 75 T HA 0.537 4.893 4.350 0.010 0.000 0.295 75 T C -0.802 173.720 174.700 -0.296 0.000 1.061 75 T CA -0.957 61.040 62.100 -0.173 0.000 1.000 75 T CB 2.443 71.135 68.868 -0.294 0.000 1.103 75 T HN -0.227 nan 8.240 nan 0.000 0.486 76 K N 1.085 121.266 120.400 -0.365 0.000 2.477 76 K HA 0.513 4.839 4.320 0.010 0.000 0.255 76 K C -1.724 174.541 176.600 -0.559 0.000 0.952 76 K CA -0.633 55.398 56.287 -0.426 0.000 0.826 76 K CB 2.106 34.404 32.500 -0.337 0.000 1.331 76 K HN 0.739 nan 8.250 nan 0.000 0.437 77 Y N 0.505 120.518 120.300 -0.479 0.000 2.468 77 Y HA 0.612 5.168 4.550 0.010 0.000 0.342 77 Y C 0.074 175.698 175.900 -0.460 0.000 1.021 77 Y CA -0.931 56.823 58.100 -0.578 0.000 1.079 77 Y CB 1.887 39.717 38.460 -1.051 0.000 1.226 77 Y HN 0.475 nan 8.280 nan 0.000 0.460 78 I N 1.851 122.412 120.570 -0.016 0.000 2.686 78 I HA 0.416 4.592 4.170 0.010 0.000 0.295 78 I C -1.767 174.422 176.117 0.121 0.000 1.114 78 I CA -0.994 60.372 61.300 0.110 0.000 1.038 78 I CB 1.597 39.686 38.000 0.149 0.000 1.238 78 I HN 0.487 nan 8.210 nan 0.000 0.420 79 Y N 6.300 126.786 120.300 0.310 0.000 2.365 79 Y HA 0.520 5.075 4.550 0.010 0.000 0.340 79 Y C 1.176 177.243 175.900 0.278 0.000 1.016 79 Y CA 1.140 59.407 58.100 0.278 0.000 1.196 79 Y CB 0.886 39.500 38.460 0.257 0.000 1.167 79 Y HN 0.893 nan 8.280 nan 0.000 0.509 80 G N 2.556 111.618 108.800 0.438 0.000 2.611 80 G HA2 -0.072 3.894 3.960 0.010 0.000 0.301 80 G HA3 -0.072 3.894 3.960 0.010 0.000 0.301 80 G C 1.072 176.194 174.900 0.370 0.000 1.233 80 G CA 0.396 45.747 45.100 0.418 0.000 0.993 80 G HN 1.820 nan 8.290 nan 0.000 0.553 81 G N -3.024 105.942 108.800 0.275 0.000 2.179 81 G HA2 0.064 4.030 3.960 0.010 0.000 0.260 81 G HA3 0.064 4.030 3.960 0.010 0.000 0.260 81 G C 0.430 175.445 174.900 0.192 0.000 0.977 81 G CA 1.086 46.306 45.100 0.199 0.000 0.641 81 G HN 1.889 nan 8.290 nan 0.000 0.533 82 V N 1.903 121.978 119.914 0.267 0.000 2.427 82 V HA 0.781 4.907 4.120 0.010 0.000 0.286 82 V C 0.646 176.852 176.094 0.187 0.000 1.034 82 V CA 0.336 62.753 62.300 0.196 0.000 0.893 82 V CB 1.441 33.436 31.823 0.287 0.000 0.982 82 V HN 0.832 nan 8.190 nan 0.000 0.452 83 T N 1.617 116.172 114.554 0.001 0.000 2.906 83 T HA 0.852 5.208 4.350 0.010 0.000 0.295 83 T C -0.158 174.386 174.700 -0.261 0.000 1.075 83 T CA -0.412 61.676 62.100 -0.020 0.000 1.005 83 T CB 1.928 70.855 68.868 0.099 0.000 1.136 83 T HN 0.951 nan 8.240 nan 0.000 0.498 84 A N 1.078 123.761 122.820 -0.227 0.000 2.346 84 A HA 0.609 4.935 4.320 0.010 0.000 0.252 84 A C 1.049 178.565 177.584 -0.114 0.000 1.089 84 A CA -0.145 51.743 52.037 -0.249 0.000 0.797 84 A CB -0.144 18.811 19.000 -0.076 0.000 1.047 84 A HN 1.392 nan 8.150 nan 0.000 0.494 85 T N -1.383 113.108 114.554 -0.104 0.000 3.327 85 T HA 0.267 4.623 4.350 0.010 0.000 0.244 85 T C 0.133 174.741 174.700 -0.153 0.000 1.074 85 T CA -0.614 61.448 62.100 -0.063 0.000 1.156 85 T CB -0.406 68.508 68.868 0.077 0.000 1.087 85 T HN 0.549 nan 8.240 nan 0.000 0.575 86 N N 1.598 120.162 118.700 -0.226 0.000 2.436 86 N HA 0.165 4.911 4.740 0.010 0.000 0.178 86 N C 0.313 175.657 175.510 -0.276 0.000 1.026 86 N CA 0.516 53.464 53.050 -0.171 0.000 0.880 86 N CB 0.606 39.053 38.487 -0.067 0.000 1.061 86 N HN 0.648 nan 8.380 nan 0.000 0.434 87 E N -0.941 118.992 120.200 -0.446 0.000 2.383 87 E HA 0.434 4.790 4.350 0.010 0.000 0.275 87 E C -1.422 174.765 176.600 -0.688 0.000 0.918 87 E CA -0.548 55.605 56.400 -0.413 0.000 0.764 87 E CB 2.288 31.914 29.700 -0.124 0.000 1.252 87 E HN 0.001 nan 8.360 nan 0.000 0.449 88 Y N -0.342 119.977 120.300 0.033 0.000 2.638 88 Y HA 0.442 4.998 4.550 0.010 0.000 0.339 88 Y C -0.056 175.845 175.900 0.002 0.000 1.084 88 Y CA -1.175 56.935 58.100 0.018 0.000 1.068 88 Y CB 1.039 39.509 38.460 0.016 0.000 1.294 88 Y HN 0.232 nan 8.280 nan 0.000 0.480 89 L N 1.635 122.956 121.223 0.163 0.000 2.466 89 L HA 0.126 4.472 4.340 0.010 0.000 0.257 89 L C 1.077 177.999 176.870 0.088 0.000 1.189 89 L CA -0.274 54.616 54.840 0.083 0.000 0.813 89 L CB 0.495 42.583 42.059 0.048 0.000 1.118 89 L HN 0.814 nan 8.230 nan 0.000 0.471 90 D N 0.406 120.838 120.400 0.053 0.000 2.269 90 D HA -0.088 4.558 4.640 0.010 0.000 0.208 90 D C 0.231 176.546 176.300 0.025 0.000 0.963 90 D CA 0.882 54.907 54.000 0.042 0.000 0.864 90 D CB 0.245 41.062 40.800 0.029 0.000 0.936 90 D HN 0.644 nan 8.370 nan 0.000 0.505 91 K N -1.515 118.898 120.400 0.020 0.000 2.548 91 K HA 0.350 4.676 4.320 0.010 0.000 0.282 91 K C -0.913 175.692 176.600 0.008 0.000 1.006 91 K CA -0.874 55.418 56.287 0.008 0.000 0.892 91 K CB 1.248 33.749 32.500 0.002 0.000 1.499 91 K HN -0.171 nan 8.250 nan 0.000 0.433 92 S N 0.444 116.144 115.700 0.001 0.000 2.575 92 S HA -0.015 4.461 4.470 0.010 0.000 0.295 92 S C -0.090 174.506 174.600 -0.008 0.000 1.267 92 S CA -0.222 57.976 58.200 -0.002 0.000 1.074 92 S CB -0.041 63.155 63.200 -0.007 0.000 0.829 92 S HN 0.534 nan 8.310 nan 0.000 0.497 93 R N 4.269 124.766 120.500 -0.005 0.000 2.229 93 R HA 0.248 4.594 4.340 0.010 0.000 0.332 93 R C -0.887 175.391 176.300 -0.037 0.000 0.989 93 R CA -0.689 55.399 56.100 -0.020 0.000 0.842 93 R CB 0.253 30.547 30.300 -0.009 0.000 1.119 93 R HN 0.603 nan 8.270 nan 0.000 0.456 94 N N 4.797 123.461 118.700 -0.059 0.000 2.470 94 N HA 0.091 4.837 4.740 0.010 0.000 0.268 94 N C -0.182 175.255 175.510 -0.122 0.000 1.136 94 N CA -0.052 52.946 53.050 -0.086 0.000 0.961 94 N CB 0.694 39.126 38.487 -0.093 0.000 1.067 94 N HN 0.444 nan 8.380 nan 0.000 0.468 95 I N 3.693 124.175 120.570 -0.147 0.000 2.452 95 I HA 0.185 4.361 4.170 0.010 0.000 0.287 95 I C -1.917 174.065 176.117 -0.225 0.000 1.079 95 I CA -2.455 58.698 61.300 -0.244 0.000 1.387 95 I CB -0.063 37.777 38.000 -0.266 0.000 1.404 95 I HN 0.173 nan 8.210 nan 0.000 0.522 96 P HA 0.295 nan 4.420 nan 0.000 0.271 96 P C -0.480 176.736 177.300 -0.139 0.000 1.220 96 P CA 0.061 63.058 63.100 -0.171 0.000 0.768 96 P CB 0.584 32.181 31.700 -0.171 0.000 0.848 97 I N 3.193 123.692 120.570 -0.118 0.000 2.436 97 I HA 0.268 4.444 4.170 0.010 0.000 0.289 97 I C 0.123 176.196 176.117 -0.074 0.000 1.010 97 I CA -0.543 60.713 61.300 -0.073 0.000 1.098 97 I CB 1.544 39.499 38.000 -0.074 0.000 1.266 97 I HN 0.191 nan 8.210 nan 0.000 0.434 98 N N 6.733 125.434 118.700 0.001 0.000 2.419 98 N HA 0.557 5.303 4.740 0.010 0.000 0.264 98 N C -0.983 174.500 175.510 -0.045 0.000 1.031 98 N CA -0.353 52.666 53.050 -0.052 0.000 0.951 98 N CB 1.733 40.303 38.487 0.138 0.000 1.101 98 N HN 0.477 nan 8.380 nan 0.000 0.488 99 I N 1.957 122.347 120.570 -0.300 0.000 2.465 99 I HA 0.425 4.601 4.170 0.010 0.000 0.291 99 I C -1.125 174.837 176.117 -0.258 0.000 1.014 99 I CA -0.769 60.453 61.300 -0.131 0.000 1.093 99 I CB 1.282 39.197 38.000 -0.142 0.000 1.267 99 I HN 0.474 nan 8.210 nan 0.000 0.431 100 W N 8.401 129.655 121.300 -0.077 0.000 2.417 100 W HA 0.447 5.112 4.660 0.009 0.000 0.315 100 W C -0.918 175.512 176.519 -0.149 0.000 1.045 100 W CA -0.736 56.578 57.345 -0.053 0.000 1.221 100 W CB 1.792 31.253 29.460 0.003 0.000 1.309 100 W HN 0.180 nan 8.180 nan 0.000 0.453 101 I N 3.307 123.889 120.570 0.021 0.000 2.382 101 I HA 0.079 4.255 4.170 0.010 0.000 0.285 101 I C 0.333 176.513 176.117 0.105 0.000 1.007 101 I CA -0.793 60.462 61.300 -0.074 0.000 1.142 101 I CB 0.894 38.770 38.000 -0.205 0.000 1.289 101 I HN 0.607 nan 8.210 nan 0.000 0.453 102 N N 4.713 123.515 118.700 0.170 0.000 2.710 102 N HA -0.240 4.506 4.740 0.010 0.000 0.249 102 N C 1.056 176.662 175.510 0.159 0.000 1.059 102 N CA 0.709 53.865 53.050 0.176 0.000 0.720 102 N CB -0.654 37.938 38.487 0.176 0.000 0.983 102 N HN 1.140 nan 8.380 nan 0.000 0.544 103 G N -1.306 107.612 108.800 0.197 0.000 2.176 103 G HA2 -0.327 3.639 3.960 0.010 0.000 0.253 103 G HA3 -0.327 3.639 3.960 0.010 0.000 0.253 103 G C -0.265 174.823 174.900 0.313 0.000 0.979 103 G CA 0.332 45.582 45.100 0.249 0.000 0.641 103 G HN 0.580 nan 8.290 nan 0.000 0.530 104 N N 0.114 118.941 118.700 0.212 0.000 2.425 104 N HA 0.529 5.275 4.740 0.010 0.000 0.268 104 N C -0.495 174.984 175.510 -0.052 0.000 0.991 104 N CA -0.641 52.473 53.050 0.105 0.000 0.931 104 N CB 1.002 39.533 38.487 0.074 0.000 1.130 104 N HN 0.476 nan 8.380 nan 0.000 0.493 105 H N 1.933 120.819 119.070 -0.307 0.000 2.502 105 H HA 0.399 4.961 4.556 0.010 0.000 0.327 105 H C -0.571 174.496 175.328 -0.434 0.000 1.099 105 H CA -0.347 55.259 56.048 -0.736 0.000 1.323 105 H CB 0.660 29.799 29.762 -1.038 0.000 1.450 105 H HN 0.578 nan 8.280 nan 0.000 0.502 106 K N 1.865 121.583 120.400 -1.136 0.000 2.469 106 K HA 0.523 4.849 4.320 0.010 0.000 0.268 106 K C -1.356 174.688 176.600 -0.926 0.000 1.027 106 K CA -0.942 54.809 56.287 -0.893 0.000 0.893 106 K CB 1.454 33.732 32.500 -0.371 0.000 1.460 106 K HN 0.605 nan 8.250 nan 0.000 0.449 107 T N -1.080 113.173 114.554 -0.501 0.000 2.885 107 T HA 0.712 5.068 4.350 0.010 0.000 0.285 107 T C -0.697 173.896 174.700 -0.177 0.000 1.019 107 T CA -0.753 61.161 62.100 -0.311 0.000 1.010 107 T CB 1.091 69.833 68.868 -0.210 0.000 1.022 107 T HN 0.569 nan 8.240 nan 0.000 0.466 108 I N 0.629 121.122 120.570 -0.129 0.000 2.841 108 I HA 0.679 4.855 4.170 0.010 0.000 0.298 108 I C -1.346 174.704 176.117 -0.112 0.000 1.304 108 I CA -0.239 61.012 61.300 -0.082 0.000 1.019 108 I CB 2.475 40.477 38.000 0.004 0.000 1.282 108 I HN 0.876 nan 8.210 nan 0.000 0.432 109 S N 3.138 118.768 115.700 -0.117 0.000 2.549 109 S HA 0.859 5.335 4.470 0.010 0.000 0.280 109 S C -1.029 173.475 174.600 -0.160 0.000 1.109 109 S CA -0.592 57.519 58.200 -0.148 0.000 0.905 109 S CB 1.942 65.069 63.200 -0.122 0.000 1.081 109 S HN 0.774 nan 8.310 nan 0.000 0.477 110 T N 0.512 114.938 114.554 -0.212 0.000 2.932 110 T HA 0.355 4.711 4.350 0.010 0.000 0.318 110 T C 0.261 174.865 174.700 -0.160 0.000 1.265 110 T CA -0.668 61.304 62.100 -0.214 0.000 1.036 110 T CB 0.882 69.495 68.868 -0.425 0.000 1.209 110 T HN 0.556 nan 8.240 nan 0.000 0.484 111 N N 1.483 120.129 118.700 -0.090 0.000 2.364 111 N HA -0.060 4.686 4.740 0.010 0.000 0.183 111 N C 1.456 176.943 175.510 -0.038 0.000 1.022 111 N CA 0.473 53.493 53.050 -0.049 0.000 0.883 111 N CB 0.143 38.621 38.487 -0.015 0.000 0.965 111 N HN 0.400 nan 8.380 nan 0.000 0.438 112 K N 0.510 120.872 120.400 -0.063 0.000 2.432 112 K HA 0.075 4.401 4.320 0.010 0.000 0.196 112 K C -0.137 176.451 176.600 -0.021 0.000 1.038 112 K CA 0.447 56.734 56.287 -0.000 0.000 0.986 112 K CB 0.515 33.057 32.500 0.071 0.000 0.782 112 K HN 0.048 nan 8.250 nan 0.000 0.485 113 V N 1.928 121.774 119.914 -0.114 0.000 2.380 113 V HA 0.169 4.295 4.120 0.010 0.000 0.268 113 V C -0.495 175.559 176.094 -0.068 0.000 1.008 113 V CA -0.660 61.593 62.300 -0.078 0.000 0.823 113 V CB 0.901 32.647 31.823 -0.129 0.000 1.053 113 V HN 0.199 nan 8.190 nan 0.000 0.446 114 S N 1.840 117.517 115.700 -0.039 0.000 2.596 114 S HA 0.895 5.371 4.470 0.010 0.000 0.270 114 S C -0.784 173.799 174.600 -0.029 0.000 1.155 114 S CA -0.651 57.530 58.200 -0.031 0.000 0.827 114 S CB 2.739 65.919 63.200 -0.033 0.000 1.130 114 S HN 0.571 nan 8.310 nan 0.000 0.467 115 T N 0.528 115.079 114.554 -0.004 0.000 2.932 115 T HA 0.476 4.832 4.350 0.010 0.000 0.318 115 T C -0.808 173.904 174.700 0.021 0.000 1.265 115 T CA -0.455 61.642 62.100 -0.005 0.000 1.036 115 T CB 1.253 70.133 68.868 0.019 0.000 1.209 115 T HN 0.866 nan 8.240 nan 0.000 0.484 116 N N 2.371 121.086 118.700 0.026 0.000 2.214 116 N HA 0.141 4.887 4.740 0.010 0.000 0.214 116 N C -0.231 175.351 175.510 0.121 0.000 1.132 116 N CA -0.426 52.656 53.050 0.053 0.000 0.856 116 N CB 0.214 38.716 38.487 0.025 0.000 1.020 116 N HN 0.483 nan 8.380 nan 0.000 0.509 117 K N 0.981 121.452 120.400 0.119 0.000 2.218 117 K HA 0.112 4.438 4.320 0.010 0.000 0.276 117 K C 0.934 177.581 176.600 0.077 0.000 1.022 117 K CA -0.362 56.027 56.287 0.169 0.000 0.946 117 K CB 2.081 34.669 32.500 0.147 0.000 1.000 117 K HN -0.030 nan 8.250 nan 0.000 0.468 118 K N 1.845 122.264 120.400 0.030 0.000 2.057 118 K HA -0.033 4.293 4.320 0.010 0.000 0.206 118 K C -0.386 175.946 176.600 -0.447 0.000 1.050 118 K CA 1.255 57.428 56.287 -0.190 0.000 0.935 118 K CB 0.188 32.569 32.500 -0.198 0.000 0.715 118 K HN 0.379 nan 8.250 nan 0.000 0.439 119 F N 0.370 120.353 119.950 0.055 0.000 2.449 119 F HA 0.348 4.881 4.527 0.010 0.000 0.342 119 F C -0.387 175.446 175.800 0.054 0.000 1.127 119 F CA -0.996 57.035 58.000 0.053 0.000 0.975 119 F CB 1.846 40.876 39.000 0.051 0.000 1.146 119 F HN -0.322 nan 8.300 nan 0.000 0.444 120 V N 3.141 123.156 119.914 0.168 0.000 2.667 120 V HA 0.570 4.696 4.120 0.010 0.000 0.308 120 V C -0.099 176.047 176.094 0.086 0.000 1.048 120 V CA -0.556 61.809 62.300 0.108 0.000 0.928 120 V CB 2.154 34.024 31.823 0.079 0.000 1.004 120 V HN 0.861 nan 8.190 nan 0.000 0.444 121 T N 3.885 118.489 114.554 0.082 0.000 2.930 121 T HA 0.362 4.718 4.350 0.010 0.000 0.306 121 T C 1.302 176.032 174.700 0.050 0.000 1.045 121 T CA 0.218 62.360 62.100 0.069 0.000 1.134 121 T CB 1.302 70.222 68.868 0.086 0.000 0.961 121 T HN 1.261 nan 8.240 nan 0.000 0.545 122 A N 1.710 124.537 122.820 0.012 0.000 1.978 122 A HA -0.158 4.168 4.320 0.010 0.000 0.220 122 A C 2.417 180.135 177.584 0.223 0.000 1.170 122 A CA 1.920 53.951 52.037 -0.011 0.000 0.636 122 A CB -1.045 17.834 19.000 -0.201 0.000 0.810 122 A HN 1.015 nan 8.150 nan 0.000 0.448 123 Q N -0.291 119.533 119.800 0.040 0.000 2.045 123 Q HA -0.289 4.057 4.340 0.010 0.000 0.206 123 Q C 2.111 178.027 176.000 -0.139 0.000 0.991 123 Q CA 2.219 57.803 55.803 -0.365 0.000 0.851 123 Q CB -0.257 28.091 28.738 -0.650 0.000 0.911 123 Q HN 0.813 nan 8.270 nan 0.000 0.418 124 E N -0.299 119.879 120.200 -0.036 0.000 2.058 124 E HA -0.222 4.134 4.350 0.010 0.000 0.194 124 E C 1.932 178.480 176.600 -0.086 0.000 0.997 124 E CA 1.519 57.851 56.400 -0.114 0.000 0.801 124 E CB -0.086 29.423 29.700 -0.319 0.000 0.746 124 E HN 0.421 nan 8.360 nan 0.000 0.450 125 I N 1.716 122.348 120.570 0.104 0.000 2.179 125 I HA -0.210 3.966 4.170 0.010 0.000 0.242 125 I C 2.282 178.563 176.117 0.274 0.000 1.088 125 I CA 1.437 62.873 61.300 0.226 0.000 1.357 125 I CB -1.424 36.855 38.000 0.464 0.000 1.051 125 I HN 0.263 nan 8.210 nan 0.000 0.409 126 D N 1.114 121.775 120.400 0.436 0.000 2.097 126 D HA -0.152 4.494 4.640 0.010 0.000 0.195 126 D C 2.229 178.749 176.300 0.366 0.000 0.989 126 D CA 1.904 56.190 54.000 0.477 0.000 0.827 126 D CB 0.048 41.290 40.800 0.737 0.000 0.966 126 D HN 0.216 nan 8.370 nan 0.000 0.456 127 V N -1.046 119.016 119.914 0.247 0.000 2.427 127 V HA -0.146 3.979 4.120 0.010 0.000 0.248 127 V C 2.182 178.412 176.094 0.225 0.000 1.051 127 V CA 1.561 63.990 62.300 0.214 0.000 1.048 127 V CB -0.738 30.876 31.823 -0.349 0.000 0.666 127 V HN 0.036 nan 8.190 nan 0.000 0.456 128 K N 0.164 120.636 120.400 0.119 0.000 2.057 128 K HA -0.089 4.237 4.320 0.010 0.000 0.207 128 K C 2.158 178.935 176.600 0.295 0.000 1.049 128 K CA 1.831 58.278 56.287 0.267 0.000 0.931 128 K CB -0.481 32.099 32.500 0.134 0.000 0.714 128 K HN 0.493 nan 8.250 nan 0.000 0.440 129 L N 1.630 122.991 121.223 0.230 0.000 2.017 129 L HA -0.187 4.159 4.340 0.010 0.000 0.208 129 L C 2.083 179.099 176.870 0.243 0.000 1.073 129 L CA 1.680 56.647 54.840 0.212 0.000 0.745 129 L CB -0.206 41.935 42.059 0.136 0.000 0.894 129 L HN 0.030 nan 8.230 nan 0.000 0.432 130 R N -0.406 120.237 120.500 0.238 0.000 2.092 130 R HA -0.167 4.179 4.340 0.010 0.000 0.231 130 R C 2.354 178.786 176.300 0.219 0.000 1.119 130 R CA 1.418 57.601 56.100 0.139 0.000 0.970 130 R CB -0.430 29.924 30.300 0.090 0.000 0.864 130 R HN 0.404 nan 8.270 nan 0.000 0.440 131 K N 0.400 121.042 120.400 0.404 0.000 2.063 131 K HA -0.230 4.096 4.320 0.010 0.000 0.208 131 K C 2.034 178.789 176.600 0.258 0.000 1.048 131 K CA 1.489 57.999 56.287 0.371 0.000 0.928 131 K CB -0.219 32.574 32.500 0.488 0.000 0.713 131 K HN 0.113 nan 8.250 nan 0.000 0.442 132 Y N 1.360 121.754 120.300 0.156 0.000 2.181 132 Y HA -0.160 4.397 4.550 0.011 0.000 0.288 132 Y C 1.667 177.607 175.900 0.066 0.000 1.146 132 Y CA 1.462 59.619 58.100 0.096 0.000 1.164 132 Y CB -0.125 38.388 38.460 0.089 0.000 0.982 132 Y HN 0.008 nan 8.280 nan 0.000 0.515 133 L N -0.011 121.223 121.223 0.018 0.000 2.131 133 L HA -0.215 4.131 4.340 0.010 0.000 0.210 133 L C 2.513 179.316 176.870 -0.111 0.000 1.092 133 L CA 1.641 56.452 54.840 -0.049 0.000 0.759 133 L CB -0.616 41.383 42.059 -0.100 0.000 0.903 133 L HN 0.261 nan 8.230 nan 0.000 0.435 134 Q N 0.807 120.546 119.800 -0.102 0.000 2.079 134 Q HA -0.221 4.125 4.340 0.010 0.000 0.200 134 Q C 1.940 177.918 176.000 -0.037 0.000 0.974 134 Q CA 1.742 57.517 55.803 -0.048 0.000 0.840 134 Q CB -0.033 28.742 28.738 0.062 0.000 0.898 134 Q HN 0.440 nan 8.270 nan 0.000 0.430 135 E N -0.398 119.755 120.200 -0.078 0.000 2.077 135 E HA -0.184 4.172 4.350 0.010 0.000 0.193 135 E C 1.880 178.343 176.600 -0.228 0.000 0.989 135 E CA 1.331 57.666 56.400 -0.110 0.000 0.800 135 E CB 0.064 29.712 29.700 -0.087 0.000 0.746 135 E HN 0.365 nan 8.360 nan 0.000 0.452 136 E N -0.686 119.242 120.200 -0.453 0.000 2.216 136 E HA -0.027 4.329 4.350 0.010 0.000 0.192 136 E C 1.016 177.196 176.600 -0.699 0.000 0.973 136 E CA 0.846 56.820 56.400 -0.711 0.000 0.851 136 E CB 0.262 29.236 29.700 -1.210 0.000 0.804 136 E HN 0.396 nan 8.360 nan 0.000 0.477 137 Y N -0.310 119.925 120.300 -0.109 0.000 2.527 137 Y HA 0.221 4.776 4.550 0.009 0.000 0.247 137 Y C 0.461 176.428 175.900 0.112 0.000 1.138 137 Y CA -0.394 57.713 58.100 0.012 0.000 1.228 137 Y CB 0.315 38.611 38.460 -0.272 0.000 1.252 137 Y HN -0.085 nan 8.280 nan 0.000 0.531 138 N N 1.402 120.189 118.700 0.146 0.000 2.735 138 N HA -0.236 4.510 4.740 0.010 0.000 0.248 138 N C 0.739 176.374 175.510 0.208 0.000 1.083 138 N CA 0.877 54.033 53.050 0.177 0.000 0.703 138 N CB -1.336 37.275 38.487 0.206 0.000 1.005 138 N HN 0.676 nan 8.380 nan 0.000 0.550 139 I N -3.779 116.823 120.570 0.053 0.000 2.335 139 I HA -0.211 3.965 4.170 0.010 0.000 0.251 139 I C 0.990 177.146 176.117 0.065 0.000 1.129 139 I CA 1.352 62.653 61.300 0.001 0.000 1.402 139 I CB -0.430 37.313 38.000 -0.429 0.000 1.069 139 I HN 0.060 nan 8.210 nan 0.000 0.424 140 Y N 2.324 122.696 120.300 0.121 0.000 2.485 140 Y HA 0.535 5.090 4.550 0.009 0.000 0.260 140 Y C 1.423 177.587 175.900 0.440 0.000 1.173 140 Y CA -0.530 57.685 58.100 0.191 0.000 1.252 140 Y CB -0.485 38.074 38.460 0.165 0.000 1.123 140 Y HN 0.391 nan 8.280 nan 0.000 0.524 141 G N 0.069 109.158 108.800 0.481 0.000 2.787 141 G HA2 -0.249 3.717 3.960 0.010 0.000 0.685 141 G HA3 -0.249 3.717 3.960 0.010 0.000 0.685 141 G C -0.296 174.855 174.900 0.418 0.000 1.437 141 G CA -0.248 45.107 45.100 0.424 0.000 0.872 141 G HN 0.578 nan 8.290 nan 0.000 0.566 142 H N -0.338 118.941 119.070 0.349 0.000 2.791 142 H HA -0.215 4.345 4.556 0.008 0.000 0.302 142 H C 1.806 177.249 175.328 0.192 0.000 1.198 142 H CA 1.497 57.690 56.048 0.242 0.000 1.145 142 H CB -1.310 28.567 29.762 0.192 0.000 1.385 142 H HN 0.992 nan 8.280 nan 0.000 0.409 143 N N 0.262 119.110 118.700 0.247 0.000 2.512 143 N HA -0.019 4.727 4.740 0.010 0.000 0.183 143 N C 1.753 177.346 175.510 0.139 0.000 1.073 143 N CA 1.389 54.548 53.050 0.181 0.000 0.911 143 N CB -0.045 38.526 38.487 0.139 0.000 0.964 143 N HN 0.622 nan 8.380 nan 0.000 0.447 144 G N -1.082 107.805 108.800 0.146 0.000 2.179 144 G HA2 -0.281 3.685 3.960 0.010 0.000 0.260 144 G HA3 -0.281 3.685 3.960 0.010 0.000 0.260 144 G C 0.192 175.140 174.900 0.080 0.000 0.977 144 G CA 1.008 46.174 45.100 0.110 0.000 0.641 144 G HN 0.935 nan 8.290 nan 0.000 0.533 145 T N -4.161 110.439 114.554 0.077 0.000 2.693 145 T HA 0.741 5.097 4.350 0.010 0.000 0.278 145 T C 0.727 175.459 174.700 0.053 0.000 0.994 145 T CA -0.108 62.022 62.100 0.051 0.000 1.033 145 T CB 1.647 70.532 68.868 0.029 0.000 1.342 145 T HN -0.122 nan 8.240 nan 0.000 0.538 146 K N 0.071 120.488 120.400 0.029 0.000 2.374 146 K HA 0.249 4.575 4.320 0.010 0.000 0.196 146 K C 0.255 176.853 176.600 -0.003 0.000 1.023 146 K CA -0.063 56.237 56.287 0.020 0.000 1.103 146 K CB 0.118 32.622 32.500 0.007 0.000 0.848 146 K HN 0.407 nan 8.250 nan 0.000 0.528 147 K N 0.899 121.292 120.400 -0.012 0.000 2.416 147 K HA 0.067 4.393 4.320 0.010 0.000 0.283 147 K C 0.907 177.508 176.600 0.001 0.000 1.037 147 K CA 0.779 57.040 56.287 -0.043 0.000 0.995 147 K CB 0.481 32.930 32.500 -0.084 0.000 0.938 147 K HN 0.432 nan 8.250 nan 0.000 0.475 148 G N 2.883 111.693 108.800 0.017 0.000 2.175 148 G HA2 -0.237 3.729 3.960 0.010 0.000 0.244 148 G HA3 -0.237 3.729 3.960 0.010 0.000 0.244 148 G C 0.793 175.729 174.900 0.059 0.000 0.982 148 G CA 0.000 45.218 45.100 0.196 0.000 0.641 148 G HN 0.601 nan 8.290 nan 0.000 0.527 149 E N 0.868 121.031 120.200 -0.061 0.000 2.153 149 E HA -0.114 4.242 4.350 0.010 0.000 0.194 149 E C 2.424 178.873 176.600 -0.252 0.000 0.988 149 E CA 1.331 57.656 56.400 -0.126 0.000 0.811 149 E CB -0.177 29.491 29.700 -0.054 0.000 0.746 149 E HN 0.889 nan 8.360 nan 0.000 0.466 150 E N -0.043 119.946 120.200 -0.352 0.000 2.401 150 E HA -0.190 4.166 4.350 0.010 0.000 0.199 150 E C 0.905 177.190 176.600 -0.526 0.000 1.023 150 E CA 0.813 56.939 56.400 -0.457 0.000 0.859 150 E CB -0.352 29.025 29.700 -0.538 0.000 0.780 150 E HN 0.401 nan 8.360 nan 0.000 0.523 151 Y N 0.861 121.054 120.300 -0.178 0.000 2.478 151 Y HA 0.334 4.889 4.550 0.009 0.000 0.261 151 Y C 1.620 177.249 175.900 -0.452 0.000 1.127 151 Y CA 0.352 58.278 58.100 -0.291 0.000 1.288 151 Y CB 0.506 38.798 38.460 -0.281 0.000 1.084 151 Y HN 0.239 nan 8.280 nan 0.000 0.530 152 G N 0.326 108.873 108.800 -0.421 0.000 2.660 152 G HA2 -0.267 3.699 3.960 0.010 0.000 0.215 152 G HA3 -0.267 3.699 3.960 0.010 0.000 0.215 152 G C -0.471 173.899 174.900 -0.883 0.000 1.345 152 G CA -0.080 44.661 45.100 -0.597 0.000 0.877 152 G HN 0.536 nan 8.290 nan 0.000 0.549 153 H N 0.053 118.884 119.070 -0.397 0.000 2.865 153 H HA 0.220 4.782 4.556 0.010 0.000 0.247 153 H C 1.879 176.996 175.328 -0.352 0.000 1.181 153 H CA 0.313 56.015 56.048 -0.577 0.000 0.975 153 H CB 0.585 29.580 29.762 -1.278 0.000 1.899 153 H HN 0.594 nan 8.280 nan 0.000 0.651 154 K N 0.606 120.854 120.400 -0.254 0.000 2.209 154 K HA -0.043 4.283 4.320 0.010 0.000 0.204 154 K C 1.059 177.640 176.600 -0.031 0.000 1.048 154 K CA 0.948 57.114 56.287 -0.203 0.000 0.940 154 K CB 0.117 32.341 32.500 -0.460 0.000 0.729 154 K HN 0.173 nan 8.250 nan 0.000 0.451 155 S N 1.467 117.180 115.700 0.021 0.000 2.624 155 S HA 0.061 4.537 4.470 0.010 0.000 0.263 155 S C 0.988 175.761 174.600 0.289 0.000 1.287 155 S CA -0.529 57.836 58.200 0.274 0.000 0.990 155 S CB 1.425 64.831 63.200 0.344 0.000 0.950 155 S HN 0.441 nan 8.310 nan 0.000 0.561 156 K N -0.199 120.370 120.400 0.282 0.000 2.442 156 K HA -0.018 4.308 4.320 0.010 0.000 0.198 156 K C 0.694 177.355 176.600 0.102 0.000 1.042 156 K CA 1.091 57.466 56.287 0.147 0.000 0.958 156 K CB -0.544 31.972 32.500 0.027 0.000 0.766 156 K HN 0.578 nan 8.250 nan 0.000 0.474 157 F N -0.022 120.095 119.950 0.278 0.000 2.811 157 F HA 0.102 4.635 4.527 0.010 0.000 0.301 157 F C -0.121 175.927 175.800 0.412 0.000 1.151 157 F CA -0.085 58.126 58.000 0.351 0.000 1.412 157 F CB -0.400 38.865 39.000 0.442 0.000 1.113 157 F HN 0.042 nan 8.300 nan 0.000 0.579 158 Y N 0.914 121.408 120.300 0.324 0.000 3.477 158 Y HA -0.306 4.247 4.550 0.004 0.000 0.216 158 Y C 0.436 176.520 175.900 0.306 0.000 1.296 158 Y CA -0.300 57.933 58.100 0.223 0.000 1.535 158 Y CB -1.551 36.943 38.460 0.057 0.000 1.482 158 Y HN 0.158 nan 8.280 nan 0.000 0.597 159 S N -1.855 113.980 115.700 0.224 0.000 2.811 159 S HA 0.829 5.305 4.470 0.010 0.000 0.311 159 S C 0.988 175.518 174.600 -0.116 0.000 1.152 159 S CA -0.489 57.786 58.200 0.125 0.000 0.864 159 S CB 1.441 64.837 63.200 0.325 0.000 1.226 159 S HN 0.656 nan 8.310 nan 0.000 0.541 160 G N -0.664 107.968 108.800 -0.280 0.000 2.985 160 G HA2 0.398 4.364 3.960 0.010 0.000 0.209 160 G HA3 0.398 4.364 3.960 0.010 0.000 0.209 160 G C -0.507 173.804 174.900 -0.981 0.000 1.165 160 G CA -0.027 44.622 45.100 -0.752 0.000 0.776 160 G HN 0.417 nan 8.290 nan 0.000 0.541 161 F N -0.304 119.651 119.950 0.008 0.000 2.588 161 F HA 0.397 4.931 4.527 0.013 0.000 0.310 161 F C 0.266 175.927 175.800 -0.230 0.000 1.082 161 F CA -1.463 56.527 58.000 -0.016 0.000 0.929 161 F CB 2.067 41.072 39.000 0.008 0.000 1.254 161 F HN 0.014 nan 8.300 nan 0.000 0.455 162 N N 0.427 118.942 118.700 -0.309 0.000 1.986 162 N HA 0.270 5.016 4.740 0.010 0.000 0.227 162 N C -0.920 174.027 175.510 -0.939 0.000 1.387 162 N CA 0.190 52.748 53.050 -0.820 0.000 0.810 162 N CB 0.412 38.790 38.487 -0.181 0.000 1.140 162 N HN 0.490 nan 8.380 nan 0.000 0.504 163 I N 0.079 120.294 120.570 -0.592 0.000 2.619 163 I HA 0.766 4.942 4.170 0.010 0.000 0.292 163 I C -0.432 175.782 176.117 0.161 0.000 1.100 163 I CA -0.911 60.307 61.300 -0.136 0.000 1.043 163 I CB 2.354 40.318 38.000 -0.060 0.000 1.239 163 I HN 0.169 nan 8.210 nan 0.000 0.420 164 G N 3.982 112.991 108.800 0.348 0.000 2.616 164 G HA2 0.539 4.505 3.960 0.010 0.000 0.294 164 G HA3 0.539 4.505 3.960 0.010 0.000 0.294 164 G C -2.175 172.817 174.900 0.153 0.000 1.489 164 G CA -0.616 44.640 45.100 0.261 0.000 0.836 164 G HN 0.553 nan 8.290 nan 0.000 0.527 165 K N 0.037 120.474 120.400 0.061 0.000 2.525 165 K HA 0.652 4.978 4.320 0.010 0.000 0.254 165 K C -1.673 174.938 176.600 0.019 0.000 0.934 165 K CA -0.784 55.531 56.287 0.046 0.000 0.802 165 K CB 2.988 35.499 32.500 0.019 0.000 1.295 165 K HN 0.682 nan 8.250 nan 0.000 0.433 166 V N 3.282 123.220 119.914 0.041 0.000 2.417 166 V HA 0.567 4.693 4.120 0.010 0.000 0.291 166 V C -1.283 174.778 176.094 -0.055 0.000 1.024 166 V CA 0.082 62.380 62.300 -0.003 0.000 0.861 166 V CB 1.656 33.504 31.823 0.041 0.000 0.985 166 V HN 0.852 nan 8.190 nan 0.000 0.436 167 T N 7.893 122.376 114.554 -0.118 0.000 2.786 167 T HA 0.520 4.876 4.350 0.010 0.000 0.283 167 T C -0.656 173.879 174.700 -0.275 0.000 0.992 167 T CA 0.050 62.048 62.100 -0.170 0.000 0.954 167 T CB 0.734 69.546 68.868 -0.093 0.000 0.934 167 T HN 0.460 nan 8.240 nan 0.000 0.440 168 F N 2.709 122.301 119.950 -0.596 0.000 2.444 168 F HA 0.265 4.798 4.527 0.010 0.000 0.360 168 F C 1.004 176.494 175.800 -0.517 0.000 1.106 168 F CA -0.497 57.163 58.000 -0.567 0.000 1.170 168 F CB 0.407 38.665 39.000 -1.236 0.000 1.113 168 F HN 0.575 nan 8.300 nan 0.000 0.521 169 H N 4.294 123.230 119.070 -0.224 0.000 2.597 169 H HA 0.420 4.982 4.556 0.010 0.000 0.303 169 H C -0.215 175.057 175.328 -0.093 0.000 1.057 169 H CA -0.323 55.556 56.048 -0.283 0.000 1.261 169 H CB 0.657 29.984 29.762 -0.725 0.000 1.397 169 H HN 0.453 nan 8.280 nan 0.000 0.461 170 L N 1.665 122.937 121.223 0.082 0.000 2.431 170 L HA 0.230 4.576 4.340 0.010 0.000 0.260 170 L C 1.130 178.095 176.870 0.158 0.000 1.098 170 L CA -0.724 54.215 54.840 0.166 0.000 0.800 170 L CB 0.563 42.712 42.059 0.151 0.000 1.210 170 L HN 0.577 nan 8.230 nan 0.000 0.465 171 N N 0.200 118.998 118.700 0.163 0.000 2.683 171 N HA -0.026 4.720 4.740 0.010 0.000 0.256 171 N C 0.277 175.852 175.510 0.108 0.000 1.270 171 N CA 0.202 53.335 53.050 0.139 0.000 0.954 171 N CB -0.050 38.515 38.487 0.129 0.000 1.289 171 N HN 0.495 nan 8.380 nan 0.000 0.508 172 N N -0.356 118.406 118.700 0.103 0.000 2.652 172 N HA 0.104 4.850 4.740 0.010 0.000 0.226 172 N C -0.082 175.465 175.510 0.062 0.000 1.023 172 N CA 0.607 53.705 53.050 0.079 0.000 1.126 172 N CB -0.064 38.469 38.487 0.078 0.000 1.476 172 N HN 0.152 nan 8.380 nan 0.000 0.537 173 N N 1.087 119.821 118.700 0.055 0.000 2.455 173 N HA 0.139 4.885 4.740 0.010 0.000 0.258 173 N C -1.349 174.186 175.510 0.042 0.000 1.158 173 N CA -0.025 53.063 53.050 0.064 0.000 0.893 173 N CB 0.244 38.764 38.487 0.055 0.000 1.173 173 N HN 0.190 nan 8.380 nan 0.000 0.503 174 D N -0.088 120.335 120.400 0.037 0.000 2.283 174 D HA 0.287 4.933 4.640 0.010 0.000 0.248 174 D C 0.664 176.939 176.300 -0.043 0.000 1.072 174 D CA 0.139 54.149 54.000 0.016 0.000 0.929 174 D CB 1.313 42.144 40.800 0.050 0.000 1.182 174 D HN 0.221 nan 8.370 nan 0.000 0.433 175 T N -2.135 112.374 114.554 -0.076 0.000 2.864 175 T HA 0.801 5.157 4.350 0.010 0.000 0.299 175 T C -0.830 173.864 174.700 -0.010 0.000 1.166 175 T CA -0.976 61.000 62.100 -0.207 0.000 1.007 175 T CB 1.187 69.780 68.868 -0.459 0.000 1.219 175 T HN 0.356 nan 8.240 nan 0.000 0.506 176 F N -1.478 118.376 119.950 -0.159 0.000 2.654 176 F HA 0.876 5.408 4.527 0.010 0.000 0.308 176 F C -1.030 174.647 175.800 -0.205 0.000 1.108 176 F CA -0.995 56.894 58.000 -0.186 0.000 0.957 176 F CB 1.491 40.357 39.000 -0.223 0.000 1.309 176 F HN 0.696 nan 8.300 nan 0.000 0.446 177 S N 0.569 116.208 115.700 -0.101 0.000 2.569 177 S HA 0.731 5.207 4.470 0.010 0.000 0.280 177 S C -1.994 172.525 174.600 -0.135 0.000 1.111 177 S CA -0.659 57.441 58.200 -0.165 0.000 0.887 177 S CB 1.607 64.764 63.200 -0.072 0.000 1.095 177 S HN 0.535 nan 8.310 nan 0.000 0.476 178 Y N 0.738 121.139 120.300 0.168 0.000 2.485 178 Y HA 0.445 5.001 4.550 0.010 0.000 0.345 178 Y C -0.066 175.875 175.900 0.068 0.000 0.998 178 Y CA -1.732 56.435 58.100 0.111 0.000 1.059 178 Y CB 0.786 39.360 38.460 0.190 0.000 1.234 178 Y HN 0.528 nan 8.280 nan 0.000 0.461 179 D N 2.170 122.696 120.400 0.210 0.000 2.316 179 D HA 0.154 4.800 4.640 0.010 0.000 0.245 179 D C 0.599 176.993 176.300 0.156 0.000 1.171 179 D CA 0.141 54.240 54.000 0.166 0.000 0.856 179 D CB 0.953 41.841 40.800 0.146 0.000 1.090 179 D HN 0.645 nan 8.370 nan 0.000 0.476 180 L N 2.965 124.237 121.223 0.082 0.000 2.456 180 L HA -0.047 4.298 4.340 0.010 0.000 0.224 180 L C 0.919 177.555 176.870 -0.390 0.000 1.148 180 L CA 0.591 55.322 54.840 -0.182 0.000 0.825 180 L CB -0.222 41.628 42.059 -0.349 0.000 0.937 180 L HN 0.408 nan 8.230 nan 0.000 0.450 181 F N -2.694 117.326 119.950 0.116 0.000 2.735 181 F HA 0.162 4.695 4.527 0.010 0.000 0.308 181 F C 0.489 176.392 175.800 0.170 0.000 1.112 181 F CA -0.956 57.124 58.000 0.133 0.000 1.235 181 F CB 0.056 39.133 39.000 0.129 0.000 1.027 181 F HN -0.131 nan 8.300 nan 0.000 0.528 182 Y N 2.162 122.535 120.300 0.122 0.000 2.544 182 Y HA 0.186 4.742 4.550 0.010 0.000 0.330 182 Y C 1.438 177.356 175.900 0.029 0.000 1.136 182 Y CA -0.186 57.967 58.100 0.088 0.000 1.417 182 Y CB 0.806 39.305 38.460 0.065 0.000 1.229 182 Y HN 0.190 nan 8.280 nan 0.000 0.532 183 T N 2.483 116.797 114.554 -0.401 0.000 3.085 183 T HA 0.509 4.865 4.350 0.010 0.000 0.264 183 T C 0.864 175.302 174.700 -0.437 0.000 1.019 183 T CA 0.059 61.942 62.100 -0.361 0.000 0.910 183 T CB -0.657 68.132 68.868 -0.131 0.000 1.059 183 T HN 1.263 nan 8.240 nan 0.000 0.542 184 G N 2.889 110.982 108.800 -1.178 0.000 2.697 184 G HA2 -0.282 3.684 3.960 0.010 0.000 0.240 184 G HA3 -0.282 3.684 3.960 0.010 0.000 0.240 184 G C 0.341 175.100 174.900 -0.235 0.000 1.346 184 G CA 0.158 44.841 45.100 -0.695 0.000 0.887 184 G HN 0.494 nan 8.290 nan 0.000 0.569 185 D N -0.527 119.818 120.400 -0.091 0.000 2.224 185 D HA -0.002 4.644 4.640 0.010 0.000 0.205 185 D C 1.277 177.556 176.300 -0.035 0.000 0.965 185 D CA 2.057 56.037 54.000 -0.033 0.000 0.852 185 D CB -0.161 40.635 40.800 -0.006 0.000 0.947 185 D HN 0.658 nan 8.370 nan 0.000 0.494 186 D N -2.315 118.058 120.400 -0.045 0.000 2.525 186 D HA 0.186 4.832 4.640 0.010 0.000 0.231 186 D C 1.574 177.870 176.300 -0.008 0.000 1.216 186 D CA 0.295 54.279 54.000 -0.027 0.000 0.813 186 D CB -0.106 40.675 40.800 -0.033 0.000 1.108 186 D HN 0.236 nan 8.370 nan 0.000 0.524 187 G N 0.668 109.476 108.800 0.013 0.000 2.155 187 G HA2 -0.270 3.696 3.960 0.010 0.000 0.257 187 G HA3 -0.270 3.696 3.960 0.010 0.000 0.257 187 G C -0.074 174.946 174.900 0.200 0.000 0.983 187 G CA 0.607 45.767 45.100 0.101 0.000 0.676 187 G HN 0.418 nan 8.290 nan 0.000 0.528 188 L N 0.230 121.465 121.223 0.020 0.000 2.334 188 L HA 0.390 4.736 4.340 0.010 0.000 0.275 188 L C -0.548 175.852 176.870 -0.782 0.000 1.036 188 L CA -2.327 52.388 54.840 -0.209 0.000 0.807 188 L CB 1.564 43.504 42.059 -0.199 0.000 1.231 188 L HN -0.154 nan 8.230 nan 0.000 0.438 189 P HA -0.204 nan 4.420 nan 0.000 0.218 189 P C 1.061 177.514 177.300 -1.413 0.000 1.148 189 P CA 1.351 63.265 63.100 -1.975 0.000 0.822 189 P CB 0.029 30.638 31.700 -1.817 0.000 0.784 190 K N -0.558 119.160 120.400 -1.137 0.000 2.281 190 K HA -0.049 4.277 4.320 0.010 0.000 0.203 190 K C 1.785 178.187 176.600 -0.330 0.000 1.046 190 K CA 1.548 57.403 56.287 -0.721 0.000 0.938 190 K CB -0.596 31.691 32.500 -0.354 0.000 0.737 190 K HN 0.023 nan 8.250 nan 0.000 0.458 191 S N 0.990 116.432 115.700 -0.430 0.000 2.438 191 S HA 0.057 4.533 4.470 0.010 0.000 0.220 191 S C 1.626 176.078 174.600 -0.248 0.000 1.045 191 S CA 0.474 58.513 58.200 -0.269 0.000 0.940 191 S CB -0.328 62.759 63.200 -0.188 0.000 0.863 191 S HN 0.555 nan 8.310 nan 0.000 0.539 192 F N 1.762 121.573 119.950 -0.231 0.000 2.293 192 F HA 0.223 4.756 4.527 0.011 0.000 0.300 192 F C 1.549 177.280 175.800 -0.114 0.000 1.086 192 F CA 0.636 58.534 58.000 -0.169 0.000 1.375 192 F CB -0.687 38.189 39.000 -0.207 0.000 1.045 192 F HN 0.014 nan 8.300 nan 0.000 0.516 193 L N 0.679 121.737 121.223 -0.274 0.000 2.554 193 L HA 0.032 4.378 4.340 0.010 0.000 0.226 193 L C 2.394 179.019 176.870 -0.409 0.000 1.137 193 L CA 0.573 55.363 54.840 -0.084 0.000 0.863 193 L CB -0.591 41.547 42.059 0.132 0.000 0.985 193 L HN 0.179 nan 8.230 nan 0.000 0.451 194 K N 1.596 121.543 120.400 -0.755 0.000 2.360 194 K HA -0.149 4.177 4.320 0.010 0.000 0.201 194 K C 2.026 178.244 176.600 -0.637 0.000 1.046 194 K CA 0.864 56.433 56.287 -1.197 0.000 0.945 194 K CB -0.121 31.922 32.500 -0.761 0.000 0.750 194 K HN 0.492 nan 8.250 nan 0.000 0.464 195 I N -2.006 118.254 120.570 -0.516 0.000 2.657 195 I HA -0.219 3.957 4.170 0.010 0.000 0.261 195 I C 0.716 176.540 176.117 -0.489 0.000 1.212 195 I CA 1.201 62.185 61.300 -0.526 0.000 1.453 195 I CB -0.375 37.212 38.000 -0.688 0.000 1.092 195 I HN 0.010 nan 8.210 nan 0.000 0.452 196 Y N 2.092 122.282 120.300 -0.184 0.000 2.457 196 Y HA 0.106 4.661 4.550 0.010 0.000 0.263 196 Y C 2.308 178.219 175.900 0.017 0.000 1.164 196 Y CA -0.011 58.056 58.100 -0.055 0.000 1.274 196 Y CB -0.723 37.776 38.460 0.064 0.000 1.097 196 Y HN 0.446 nan 8.280 nan 0.000 0.523 197 E N 0.356 120.584 120.200 0.047 0.000 2.338 197 E HA -0.191 4.165 4.350 0.010 0.000 0.197 197 E C 0.824 177.435 176.600 0.019 0.000 1.007 197 E CA 1.343 57.804 56.400 0.102 0.000 0.849 197 E CB -0.326 29.390 29.700 0.028 0.000 0.774 197 E HN 0.451 nan 8.360 nan 0.000 0.506 198 D N 1.070 121.458 120.400 -0.020 0.000 2.348 198 D HA -0.227 4.419 4.640 0.010 0.000 0.216 198 D C 0.576 176.857 176.300 -0.032 0.000 0.970 198 D CA 0.451 54.412 54.000 -0.064 0.000 0.889 198 D CB -0.575 40.164 40.800 -0.103 0.000 0.912 198 D HN 0.161 nan 8.370 nan 0.000 0.524 199 N N 0.194 118.929 118.700 0.057 0.000 2.727 199 N HA -0.245 4.501 4.740 0.010 0.000 0.249 199 N C -0.594 174.950 175.510 0.057 0.000 1.048 199 N CA 0.669 53.792 53.050 0.121 0.000 0.714 199 N CB -0.988 37.613 38.487 0.191 0.000 0.959 199 N HN 0.407 nan 8.380 nan 0.000 0.544 200 K N 0.935 121.327 120.400 -0.012 0.000 2.484 200 K HA 0.102 4.428 4.320 0.010 0.000 0.280 200 K C 0.220 176.787 176.600 -0.054 0.000 1.013 200 K CA 0.399 56.615 56.287 -0.118 0.000 1.029 200 K CB 0.437 32.750 32.500 -0.310 0.000 0.902 200 K HN 0.297 nan 8.250 nan 0.000 0.481 201 T N 0.467 114.997 114.554 -0.040 0.000 2.932 201 T HA 0.684 5.040 4.350 0.010 0.000 0.289 201 T C -0.361 174.354 174.700 0.025 0.000 1.039 201 T CA -0.631 61.488 62.100 0.031 0.000 1.024 201 T CB 1.351 70.292 68.868 0.122 0.000 1.090 201 T HN 0.496 nan 8.240 nan 0.000 0.496 202 V N -1.265 118.663 119.914 0.023 0.000 2.914 202 V HA 0.657 4.783 4.120 0.010 0.000 0.314 202 V C -0.267 175.880 176.094 0.088 0.000 1.084 202 V CA -1.242 61.048 62.300 -0.016 0.000 0.963 202 V CB 1.630 33.221 31.823 -0.386 0.000 1.025 202 V HN 1.126 nan 8.190 nan 0.000 0.432 203 E N 1.814 122.099 120.200 0.142 0.000 2.220 203 E HA 0.219 4.575 4.350 0.010 0.000 0.272 203 E C 0.900 177.546 176.600 0.077 0.000 1.099 203 E CA 0.170 56.554 56.400 -0.027 0.000 0.907 203 E CB 1.090 30.791 29.700 0.002 0.000 1.022 203 E HN 0.831 nan 8.360 nan 0.000 0.428 204 S N 4.275 119.995 115.700 0.033 0.000 2.383 204 S HA -0.163 4.313 4.470 0.010 0.000 0.229 204 S C 1.116 175.881 174.600 0.275 0.000 1.030 204 S CA 1.009 59.373 58.200 0.273 0.000 1.002 204 S CB -0.005 63.278 63.200 0.139 0.000 0.829 204 S HN 0.597 nan 8.310 nan 0.000 0.467 205 E N 0.786 121.049 120.200 0.104 0.000 2.427 205 E HA 0.027 4.383 4.350 0.010 0.000 0.196 205 E C 0.490 177.147 176.600 0.094 0.000 1.028 205 E CA 0.588 57.025 56.400 0.061 0.000 0.864 205 E CB 0.054 29.758 29.700 0.007 0.000 0.813 205 E HN 0.476 nan 8.360 nan 0.000 0.514 206 K N 0.445 120.960 120.400 0.190 0.000 2.896 206 K HA 0.193 4.519 4.320 0.010 0.000 0.210 206 K C -0.496 176.302 176.600 0.330 0.000 1.116 206 K CA -0.295 56.109 56.287 0.195 0.000 1.050 206 K CB 0.332 32.919 32.500 0.144 0.000 0.812 206 K HN -0.051 nan 8.250 nan 0.000 0.462 207 F N -0.923 119.084 119.950 0.095 0.000 2.686 207 F HA 0.505 5.038 4.527 0.010 0.000 0.311 207 F C -1.147 174.727 175.800 0.124 0.000 1.128 207 F CA -1.139 56.920 58.000 0.098 0.000 0.946 207 F CB 1.077 40.143 39.000 0.110 0.000 1.336 207 F HN 0.029 nan 8.300 nan 0.000 0.457 208 H N 0.574 119.513 119.070 -0.218 0.000 2.960 208 H HA 0.727 5.289 4.556 0.010 0.000 0.338 208 H C -2.011 173.218 175.328 -0.164 0.000 1.261 208 H CA -1.274 54.535 56.048 -0.397 0.000 1.136 208 H CB 1.851 31.480 29.762 -0.222 0.000 1.875 208 H HN 0.844 nan 8.280 nan 0.000 0.550 209 L N 1.289 122.450 121.223 -0.103 0.000 2.329 209 L HA 0.325 4.671 4.340 0.010 0.000 0.279 209 L C -0.883 176.033 176.870 0.075 0.000 1.014 209 L CA -0.821 53.943 54.840 -0.127 0.000 0.814 209 L CB 1.717 43.648 42.059 -0.214 0.000 1.257 209 L HN 0.520 nan 8.230 nan 0.000 0.424 210 D N 2.117 122.583 120.400 0.110 0.000 2.308 210 D HA 0.535 5.180 4.640 0.010 0.000 0.242 210 D C -0.787 175.607 176.300 0.156 0.000 1.059 210 D CA -0.085 54.066 54.000 0.252 0.000 0.830 210 D CB 2.539 43.506 40.800 0.278 0.000 1.161 210 D HN -0.009 nan 8.370 nan 0.000 0.494 211 V N 2.446 122.493 119.914 0.221 0.000 2.604 211 V HA 0.439 4.565 4.120 0.010 0.000 0.305 211 V C -0.533 175.666 176.094 0.174 0.000 1.043 211 V CA -0.732 61.630 62.300 0.103 0.000 0.888 211 V CB 2.379 34.213 31.823 0.018 0.000 0.995 211 V HN 0.452 nan 8.190 nan 0.000 0.429 212 D N 4.030 124.463 120.400 0.054 0.000 2.863 212 D HA 0.564 5.210 4.640 0.010 0.000 0.245 212 D C -1.156 175.124 176.300 -0.034 0.000 1.211 212 D CA -0.199 53.828 54.000 0.045 0.000 0.888 212 D CB 2.077 42.859 40.800 -0.028 0.000 1.483 212 D HN 0.608 nan 8.370 nan 0.000 0.533 213 I N 0.414 120.920 120.570 -0.106 0.000 2.582 213 I HA 0.732 4.908 4.170 0.010 0.000 0.292 213 I C -0.396 175.742 176.117 0.034 0.000 1.066 213 I CA -0.555 60.646 61.300 -0.165 0.000 1.053 213 I CB 2.071 39.672 38.000 -0.665 0.000 1.241 213 I HN 0.288 nan 8.210 nan 0.000 0.421 214 S N 4.023 119.866 115.700 0.240 0.000 2.757 214 S HA 0.645 5.121 4.470 0.010 0.000 0.285 214 S C -1.624 173.153 174.600 0.296 0.000 1.196 214 S CA -0.779 57.607 58.200 0.310 0.000 0.856 214 S CB 1.707 64.992 63.200 0.140 0.000 1.212 214 S HN 0.866 nan 8.310 nan 0.000 0.516 215 Y N 0.431 120.747 120.300 0.026 0.000 2.457 215 Y HA 0.698 5.254 4.550 0.010 0.000 0.343 215 Y C -1.338 174.536 175.900 -0.044 0.000 0.994 215 Y CA -0.516 57.550 58.100 -0.058 0.000 1.031 215 Y CB 1.616 39.997 38.460 -0.132 0.000 1.246 215 Y HN 0.810 nan 8.280 nan 0.000 0.449 216 K N 4.708 124.656 120.400 -0.754 0.000 2.426 216 K HA 0.749 5.075 4.320 0.010 0.000 0.254 216 K C -0.803 175.258 176.600 -0.899 0.000 0.936 216 K CA -0.856 55.075 56.287 -0.594 0.000 0.801 216 K CB 2.009 34.333 32.500 -0.294 0.000 1.139 216 K HN 0.764 nan 8.250 nan 0.000 0.424 217 A N 0.000 122.506 122.820 -0.523 0.000 2.254 217 A HA 0.000 4.326 4.320 0.010 0.000 0.244 217 A CA 0.000 51.888 52.037 -0.248 0.000 0.836 217 A CB 0.000 19.035 19.000 0.057 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486