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 3ofd_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 Q N 1.007 120.801 119.800 -0.010 0.000 2.137 2 Q HA 0.159 4.499 4.340 -0.000 0.000 0.198 2 Q C 0.602 176.576 176.000 -0.043 0.000 0.960 2 Q CA 1.352 57.142 55.803 -0.021 0.000 0.847 2 Q CB -0.321 28.407 28.738 -0.017 0.000 0.915 2 Q HN 1.245 nan 8.270 nan 0.000 0.448 3 V N 0.093 119.980 119.914 -0.045 0.000 4.207 3 V HA -0.243 3.877 4.120 -0.000 0.000 0.498 3 V C 0.031 176.053 176.094 -0.120 0.000 0.914 3 V CA 0.117 62.373 62.300 -0.073 0.000 1.956 3 V CB -1.459 30.326 31.823 -0.063 0.000 2.233 3 V HN 0.140 nan 8.190 nan 0.000 0.505 4 I N 5.381 125.843 120.570 -0.180 0.000 2.612 4 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 4 I C 0.907 176.853 176.117 -0.285 0.000 1.011 4 I CA -0.750 60.391 61.300 -0.265 0.000 1.326 4 I CB 1.225 38.969 38.000 -0.427 0.000 1.427 4 I HN 0.627 nan 8.210 nan 0.000 0.537 5 L N 4.028 125.100 121.223 -0.252 0.000 2.482 5 L HA 0.157 4.497 4.340 -0.000 0.000 0.242 5 L C 0.461 177.213 176.870 -0.196 0.000 1.210 5 L CA -0.222 54.500 54.840 -0.196 0.000 0.819 5 L CB 0.390 42.363 42.059 -0.144 0.000 1.203 5 L HN 0.524 nan 8.230 nan 0.000 0.495 6 L N -1.178 119.971 121.223 -0.124 0.000 3.128 6 L HA 0.258 4.598 4.340 -0.000 0.000 0.277 6 L C 0.030 176.871 176.870 -0.048 0.000 1.171 6 L CA 0.485 55.284 54.840 -0.068 0.000 1.008 6 L CB 0.179 42.211 42.059 -0.045 0.000 1.442 6 L HN 0.505 nan 8.230 nan 0.000 0.584 7 D N -1.117 119.245 120.400 -0.063 0.000 2.887 7 D HA 0.269 4.909 4.640 -0.000 0.000 0.221 7 D C 0.825 177.101 176.300 -0.041 0.000 1.276 7 D CA 0.002 53.976 54.000 -0.043 0.000 1.078 7 D CB 0.657 41.431 40.800 -0.043 0.000 1.217 7 D HN -0.098 nan 8.370 nan 0.000 0.631 8 K N -0.438 119.945 120.400 -0.028 0.000 2.399 8 K HA 0.427 4.747 4.320 -0.000 0.000 0.196 8 K C 0.278 176.868 176.600 -0.018 0.000 1.117 8 K CA -0.152 56.122 56.287 -0.021 0.000 0.965 8 K CB 0.229 32.724 32.500 -0.008 0.000 0.983 8 K HN 0.139 nan 8.250 nan 0.000 0.531 9 V N 0.441 120.350 119.914 -0.010 0.000 3.760 9 V HA -0.278 3.842 4.120 -0.000 0.000 0.535 9 V C 1.457 177.576 176.094 0.042 0.000 0.682 9 V CA 0.252 62.558 62.300 0.010 0.000 2.097 9 V CB -1.379 30.416 31.823 -0.046 0.000 2.497 9 V HN 0.663 nan 8.190 nan 0.000 0.518 10 A N 2.590 125.463 122.820 0.089 0.000 2.918 10 A HA -0.047 4.273 4.320 -0.000 0.000 0.167 10 A C 1.089 178.710 177.584 0.063 0.000 1.069 10 A CA 1.640 53.733 52.037 0.093 0.000 0.981 10 A CB -0.397 18.690 19.000 0.144 0.000 0.875 10 A HN 1.018 nan 8.150 nan 0.000 0.559 11 N N 0.169 118.912 118.700 0.072 0.000 2.346 11 N HA 0.293 5.033 4.740 -0.000 0.000 0.225 11 N C -1.194 174.340 175.510 0.040 0.000 1.144 11 N CA 0.319 53.398 53.050 0.048 0.000 0.837 11 N CB -0.140 38.374 38.487 0.044 0.000 1.069 11 N HN 0.477 nan 8.380 nan 0.000 0.487 12 L N -3.909 117.334 121.223 0.034 0.000 2.592 12 L HA 0.694 5.034 4.340 -0.000 0.000 0.258 12 L C -0.115 176.750 176.870 -0.008 0.000 0.926 12 L CA -1.011 53.838 54.840 0.015 0.000 0.885 12 L CB 1.116 43.191 42.059 0.026 0.000 1.380 12 L HN 0.011 nan 8.230 nan 0.000 0.415 13 G N 0.989 109.779 108.800 -0.017 0.000 2.777 13 G HA2 0.189 4.149 3.960 -0.000 0.000 0.686 13 G HA3 0.189 4.149 3.960 -0.000 0.000 0.686 13 G C -0.471 174.412 174.900 -0.028 0.000 1.177 13 G CA -0.315 44.765 45.100 -0.033 0.000 0.775 13 G HN 0.988 nan 8.290 nan 0.000 0.613 14 S N 2.564 118.245 115.700 -0.032 0.000 2.539 14 S HA 0.536 5.006 4.470 -0.000 0.000 0.235 14 S C 0.383 174.963 174.600 -0.033 0.000 1.326 14 S CA -0.540 57.645 58.200 -0.026 0.000 1.183 14 S CB 0.483 63.673 63.200 -0.018 0.000 1.073 14 S HN 1.581 nan 8.310 nan 0.000 0.480 15 L N 1.703 122.904 121.223 -0.037 0.000 3.634 15 L HA -0.177 4.163 4.340 -0.000 0.000 0.647 15 L C 0.889 177.731 176.870 -0.047 0.000 1.199 15 L CA 1.218 56.037 54.840 -0.036 0.000 1.027 15 L CB -2.497 39.550 42.059 -0.021 0.000 1.511 15 L HN 1.088 nan 8.230 nan 0.000 0.855 16 G N 0.230 108.983 108.800 -0.079 0.000 2.414 16 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.256 16 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.256 16 G C -0.126 174.703 174.900 -0.119 0.000 1.128 16 G CA 0.135 45.164 45.100 -0.118 0.000 0.944 16 G HN 0.563 nan 8.290 nan 0.000 0.500 17 D N -0.578 119.750 120.400 -0.121 0.000 2.350 17 D HA 0.495 5.135 4.640 -0.000 0.000 0.238 17 D C 0.198 176.428 176.300 -0.116 0.000 0.989 17 D CA -0.397 53.546 54.000 -0.096 0.000 0.921 17 D CB 1.187 41.948 40.800 -0.065 0.000 1.297 17 D HN 0.228 nan 8.370 nan 0.000 0.490 18 Q N 1.542 121.288 119.800 -0.089 0.000 2.503 18 Q HA 0.416 4.756 4.340 -0.000 0.000 0.227 18 Q C -1.015 174.952 176.000 -0.056 0.000 1.109 18 Q CA -0.594 55.160 55.803 -0.081 0.000 0.922 18 Q CB 0.531 29.232 28.738 -0.062 0.000 1.249 18 Q HN 0.393 nan 8.270 nan 0.000 0.530 19 V N 1.111 120.990 119.914 -0.059 0.000 2.547 19 V HA 0.452 4.572 4.120 -0.000 0.000 0.299 19 V C -0.179 175.897 176.094 -0.030 0.000 1.040 19 V CA -1.049 61.228 62.300 -0.039 0.000 0.913 19 V CB 1.718 33.519 31.823 -0.038 0.000 0.992 19 V HN 0.699 nan 8.190 nan 0.000 0.449 20 N N 2.669 121.362 118.700 -0.013 0.000 2.405 20 N HA 0.346 5.086 4.740 -0.000 0.000 0.260 20 N C -0.890 174.628 175.510 0.013 0.000 1.152 20 N CA -0.031 53.018 53.050 -0.002 0.000 0.948 20 N CB 1.387 39.877 38.487 0.003 0.000 1.111 20 N HN 0.703 nan 8.380 nan 0.000 0.485 21 V N 3.412 123.336 119.914 0.016 0.000 3.113 21 V HA 0.447 4.567 4.120 -0.000 0.000 0.316 21 V C -0.788 175.341 176.094 0.058 0.000 1.125 21 V CA -0.857 61.474 62.300 0.051 0.000 1.026 21 V CB 2.146 33.996 31.823 0.045 0.000 1.080 21 V HN 0.652 nan 8.190 nan 0.000 0.444 22 K N 2.698 123.152 120.400 0.090 0.000 2.118 22 K HA 0.698 5.018 4.320 -0.000 0.000 0.267 22 K C 0.571 177.223 176.600 0.087 0.000 0.991 22 K CA 0.135 56.466 56.287 0.072 0.000 0.916 22 K CB 1.552 34.087 32.500 0.059 0.000 1.041 22 K HN 0.697 nan 8.250 nan 0.000 0.455 23 A N 2.358 125.215 122.820 0.062 0.000 2.272 23 A HA -0.068 4.252 4.320 -0.000 0.000 0.213 23 A C 1.491 179.123 177.584 0.079 0.000 1.183 23 A CA 1.530 53.603 52.037 0.060 0.000 0.719 23 A CB -1.021 18.003 19.000 0.041 0.000 0.771 23 A HN 0.972 nan 8.150 nan 0.000 0.484 24 G N -1.713 107.147 108.800 0.101 0.000 2.615 24 G HA2 0.059 4.019 3.960 -0.000 0.000 0.213 24 G HA3 0.059 4.019 3.960 -0.000 0.000 0.213 24 G C 1.293 176.305 174.900 0.187 0.000 1.215 24 G CA 0.636 45.799 45.100 0.104 0.000 0.843 24 G HN 0.272 nan 8.290 nan 0.000 0.571 25 Y N 2.095 122.425 120.300 0.050 0.000 1.931 25 Y HA -0.230 4.320 4.550 0.000 0.000 0.240 25 Y C 2.181 178.173 175.900 0.154 0.000 1.189 25 Y CA 0.634 58.792 58.100 0.096 0.000 1.059 25 Y CB -1.101 37.404 38.460 0.076 0.000 0.880 25 Y HN 0.302 nan 8.280 nan 0.000 0.507 26 A N -0.492 122.477 122.820 0.248 0.000 2.366 26 A HA 0.408 4.728 4.320 -0.000 0.000 0.249 26 A C 0.984 178.634 177.584 0.110 0.000 1.084 26 A CA 0.346 52.447 52.037 0.105 0.000 0.794 26 A CB 0.048 19.062 19.000 0.024 0.000 1.034 26 A HN 0.520 nan 8.150 nan 0.000 0.491 27 R N -0.417 120.124 120.500 0.069 0.000 3.641 27 R HA -0.175 4.165 4.340 -0.000 0.000 0.286 27 R C 0.177 176.528 176.300 0.085 0.000 1.153 27 R CA 1.783 57.919 56.100 0.060 0.000 0.775 27 R CB -2.281 28.048 30.300 0.048 0.000 1.215 27 R HN 0.992 nan 8.270 nan 0.000 0.474 28 N N -3.869 114.908 118.700 0.129 0.000 1.890 28 N HA 0.042 4.782 4.740 -0.000 0.000 0.250 28 N C -0.039 175.629 175.510 0.263 0.000 1.380 28 N CA 0.583 53.727 53.050 0.156 0.000 0.755 28 N CB 0.209 38.780 38.487 0.140 0.000 1.203 28 N HN 0.100 nan 8.380 nan 0.000 0.539 29 F N 0.643 120.645 119.950 0.088 0.000 1.855 29 F HA 0.362 4.889 4.527 -0.000 0.000 0.229 29 F C 0.714 176.546 175.800 0.054 0.000 1.260 29 F CA -0.063 57.998 58.000 0.101 0.000 1.277 29 F CB -0.430 38.694 39.000 0.208 0.000 1.975 29 F HN -0.221 nan 8.300 nan 0.000 0.155 30 L N 0.795 122.003 121.223 -0.025 0.000 2.211 30 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 30 L C 1.868 178.621 176.870 -0.195 0.000 1.092 30 L CA 1.422 56.117 54.840 -0.241 0.000 0.767 30 L CB -1.000 40.941 42.059 -0.197 0.000 0.894 30 L HN 0.245 nan 8.230 nan 0.000 0.437 31 V N -0.787 119.069 119.914 -0.097 0.000 2.403 31 V HA -0.019 4.101 4.120 -0.000 0.000 0.239 31 V C -0.420 175.630 176.094 -0.074 0.000 1.041 31 V CA 1.090 63.349 62.300 -0.068 0.000 1.051 31 V CB -1.119 30.693 31.823 -0.019 0.000 0.704 31 V HN 0.277 nan 8.190 nan 0.000 0.472 32 P HA -0.114 nan 4.420 nan 0.000 0.228 32 P C 1.101 178.350 177.300 -0.084 0.000 1.151 32 P CA 1.041 64.119 63.100 -0.038 0.000 0.770 32 P CB 0.057 31.763 31.700 0.009 0.000 0.786 33 Q N -0.285 119.402 119.800 -0.187 0.000 2.189 33 Q HA 0.357 4.697 4.340 -0.000 0.000 0.221 33 Q C 0.498 176.364 176.000 -0.224 0.000 0.848 33 Q CA -0.140 55.511 55.803 -0.254 0.000 1.007 33 Q CB -0.931 27.486 28.738 -0.534 0.000 1.116 33 Q HN 0.076 nan 8.270 nan 0.000 0.481 34 G N 1.929 110.638 108.800 -0.151 0.000 2.334 34 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.279 34 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.279 34 G C 0.321 175.141 174.900 -0.133 0.000 0.918 34 G CA 0.727 45.762 45.100 -0.109 0.000 1.314 34 G HN 0.312 nan 8.290 nan 0.000 0.463 35 K N -0.837 119.460 120.400 -0.171 0.000 2.521 35 K HA 0.577 4.897 4.320 -0.000 0.000 0.213 35 K C 0.616 177.124 176.600 -0.154 0.000 1.223 35 K CA 0.748 56.929 56.287 -0.176 0.000 1.013 35 K CB 1.389 33.729 32.500 -0.267 0.000 1.017 35 K HN 1.377 nan 8.250 nan 0.000 0.591 36 A N 0.454 123.191 122.820 -0.137 0.000 2.583 36 A HA 0.512 4.832 4.320 -0.000 0.000 0.292 36 A C -1.762 175.761 177.584 -0.101 0.000 1.045 36 A CA -0.593 51.361 52.037 -0.137 0.000 0.672 36 A CB 1.418 20.324 19.000 -0.157 0.000 1.283 36 A HN -0.096 nan 8.150 nan 0.000 0.419 37 V N 1.181 121.026 119.914 -0.115 0.000 2.628 37 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 37 V C -2.738 173.323 176.094 -0.055 0.000 1.045 37 V CA -2.449 59.817 62.300 -0.056 0.000 0.905 37 V CB 2.070 33.881 31.823 -0.019 0.000 0.997 37 V HN 0.692 nan 8.190 nan 0.000 0.436 38 P HA 0.206 nan 4.420 nan 0.000 0.270 38 P C -0.271 177.035 177.300 0.010 0.000 1.242 38 P CA 0.029 63.126 63.100 -0.005 0.000 0.768 38 P CB 0.769 32.476 31.700 0.011 0.000 0.820 39 A N 3.429 126.246 122.820 -0.005 0.000 3.196 39 A HA 0.018 4.338 4.320 -0.000 0.000 0.275 39 A C 1.374 178.980 177.584 0.037 0.000 2.036 39 A CA 0.487 52.530 52.037 0.010 0.000 1.503 39 A CB -1.415 17.581 19.000 -0.007 0.000 0.918 39 A HN 0.586 nan 8.150 nan 0.000 0.599 40 T N -2.123 112.467 114.554 0.059 0.000 3.215 40 T HA 0.095 4.445 4.350 -0.000 0.000 0.254 40 T C 1.089 175.826 174.700 0.062 0.000 1.149 40 T CA 0.521 62.655 62.100 0.056 0.000 1.042 40 T CB -0.486 68.417 68.868 0.058 0.000 0.966 40 T HN 0.750 nan 8.240 nan 0.000 0.534 41 K N 0.038 120.483 120.400 0.075 0.000 4.770 41 K HA -0.358 3.962 4.320 -0.000 0.000 0.417 41 K C 1.522 178.173 176.600 0.085 0.000 0.474 41 K CA 1.998 58.330 56.287 0.074 0.000 1.797 41 K CB -1.417 31.112 32.500 0.049 0.000 1.001 41 K HN 0.463 nan 8.250 nan 0.000 0.567 42 K N 1.020 121.464 120.400 0.074 0.000 2.063 42 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 42 K C 1.474 178.135 176.600 0.102 0.000 1.048 42 K CA 2.084 58.410 56.287 0.065 0.000 0.928 42 K CB -0.009 32.517 32.500 0.043 0.000 0.713 42 K HN 0.238 nan 8.250 nan 0.000 0.442 43 N N 1.532 120.330 118.700 0.162 0.000 2.148 43 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 43 N C 1.996 177.769 175.510 0.437 0.000 1.031 43 N CA 1.442 54.669 53.050 0.295 0.000 0.848 43 N CB -0.515 38.229 38.487 0.428 0.000 1.005 43 N HN 0.441 nan 8.380 nan 0.000 0.427 44 I N 0.189 120.971 120.570 0.354 0.000 2.381 44 I HA -0.261 3.909 4.170 -0.000 0.000 0.255 44 I C 2.087 178.338 176.117 0.223 0.000 1.140 44 I CA 1.733 63.211 61.300 0.296 0.000 1.404 44 I CB -0.128 37.954 38.000 0.137 0.000 1.075 44 I HN -0.032 nan 8.210 nan 0.000 0.433 45 E N 1.668 121.967 120.200 0.165 0.000 2.015 45 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 45 E C 1.488 178.153 176.600 0.108 0.000 0.991 45 E CA 1.461 57.930 56.400 0.115 0.000 0.802 45 E CB -0.458 29.300 29.700 0.096 0.000 0.759 45 E HN 0.617 nan 8.360 nan 0.000 0.447 46 F N -0.222 119.667 119.950 -0.102 0.000 2.778 46 F HA 0.145 4.672 4.527 -0.000 0.000 0.295 46 F C -0.059 175.435 175.800 -0.511 0.000 1.262 46 F CA -0.016 57.821 58.000 -0.271 0.000 1.429 46 F CB -0.003 38.792 39.000 -0.342 0.000 1.072 46 F HN 0.037 nan 8.300 nan 0.000 0.514 47 F N -1.518 118.370 119.950 -0.103 0.000 2.157 47 F HA 0.069 4.596 4.527 -0.000 0.000 0.277 47 F C 2.078 177.806 175.800 -0.120 0.000 0.904 47 F CA -0.103 57.810 58.000 -0.144 0.000 1.121 47 F CB -0.611 38.356 39.000 -0.055 0.000 1.195 47 F HN -0.188 nan 8.300 nan 0.000 0.726 48 E N 1.538 121.817 120.200 0.132 0.000 2.077 48 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 48 E C 2.202 178.804 176.600 0.003 0.000 0.989 48 E CA 1.389 57.822 56.400 0.055 0.000 0.800 48 E CB -0.238 29.494 29.700 0.053 0.000 0.746 48 E HN 0.278 nan 8.360 nan 0.000 0.452 49 A N 1.111 123.919 122.820 -0.020 0.000 1.917 49 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 49 A C 2.327 179.855 177.584 -0.093 0.000 1.182 49 A CA 2.087 54.096 52.037 -0.045 0.000 0.633 49 A CB -0.555 18.426 19.000 -0.032 0.000 0.819 49 A HN 0.183 nan 8.150 nan 0.000 0.448 50 R N -0.516 119.876 120.500 -0.180 0.000 2.075 50 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 50 R C 2.305 178.551 176.300 -0.089 0.000 1.126 50 R CA 1.350 57.332 56.100 -0.197 0.000 0.963 50 R CB -0.291 29.812 30.300 -0.328 0.000 0.858 50 R HN 0.543 nan 8.270 nan 0.000 0.435 51 R N -0.901 119.572 120.500 -0.045 0.000 2.211 51 R HA -0.118 4.222 4.340 -0.000 0.000 0.240 51 R C 1.158 177.446 176.300 -0.020 0.000 1.144 51 R CA 1.313 57.403 56.100 -0.018 0.000 0.992 51 R CB -0.047 30.254 30.300 0.001 0.000 0.869 51 R HN 0.216 nan 8.270 nan 0.000 0.462 52 A N -0.490 122.314 122.820 -0.027 0.000 2.551 52 A HA 0.100 4.420 4.320 -0.000 0.000 0.252 52 A C 1.245 178.814 177.584 -0.024 0.000 1.199 52 A CA -0.444 51.581 52.037 -0.019 0.000 0.972 52 A CB 0.489 19.483 19.000 -0.011 0.000 1.153 52 A HN 0.048 nan 8.150 nan 0.000 0.559 53 E N 0.518 120.694 120.200 -0.041 0.000 2.402 53 E HA 0.033 4.383 4.350 -0.000 0.000 0.261 53 E C 1.662 178.242 176.600 -0.033 0.000 0.823 53 E CA 1.007 57.383 56.400 -0.040 0.000 1.205 53 E CB -0.338 29.322 29.700 -0.067 0.000 1.431 53 E HN 0.422 nan 8.360 nan 0.000 0.518 54 L N 1.112 122.309 121.223 -0.043 0.000 2.450 54 L HA -0.075 4.265 4.340 -0.000 0.000 0.225 54 L C 2.084 178.942 176.870 -0.021 0.000 1.145 54 L CA 1.832 56.654 54.840 -0.029 0.000 0.801 54 L CB -1.094 40.944 42.059 -0.034 0.000 0.924 54 L HN 0.215 nan 8.230 nan 0.000 0.447 55 E N 1.363 121.549 120.200 -0.024 0.000 2.004 55 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 55 E C 2.137 178.732 176.600 -0.008 0.000 0.987 55 E CA 1.497 57.888 56.400 -0.015 0.000 0.822 55 E CB -0.394 29.296 29.700 -0.017 0.000 0.779 55 E HN 0.418 nan 8.360 nan 0.000 0.458 56 A N 0.075 122.890 122.820 -0.009 0.000 2.208 56 A HA 0.025 4.345 4.320 -0.000 0.000 0.209 56 A C 1.707 179.290 177.584 -0.002 0.000 1.161 56 A CA 1.025 53.060 52.037 -0.004 0.000 0.782 56 A CB -0.424 18.574 19.000 -0.004 0.000 0.816 56 A HN 0.310 nan 8.150 nan 0.000 0.477 57 K N -1.216 119.181 120.400 -0.005 0.000 2.459 57 K HA 0.198 4.518 4.320 -0.000 0.000 0.193 57 K C 1.069 177.669 176.600 0.000 0.000 1.030 57 K CA 0.803 57.089 56.287 -0.002 0.000 1.026 57 K CB -0.132 32.365 32.500 -0.004 0.000 0.809 57 K HN 0.231 nan 8.250 nan 0.000 0.504 58 L N 0.119 121.343 121.223 0.001 0.000 2.349 58 L HA 0.409 4.749 4.340 -0.000 0.000 0.200 58 L C 2.225 179.100 176.870 0.009 0.000 1.064 58 L CA 1.316 56.159 54.840 0.005 0.000 0.821 58 L CB -0.625 41.437 42.059 0.005 0.000 1.027 58 L HN 0.214 nan 8.230 nan 0.000 0.476 59 A N -0.861 121.964 122.820 0.009 0.000 2.024 59 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 59 A C 1.128 178.719 177.584 0.011 0.000 1.164 59 A CA 1.348 53.393 52.037 0.013 0.000 0.643 59 A CB -0.424 18.582 19.000 0.011 0.000 0.806 59 A HN 0.408 nan 8.150 nan 0.000 0.451 60 E N -1.389 118.815 120.200 0.007 0.000 2.698 60 E HA 0.424 4.774 4.350 -0.000 0.000 0.242 60 E C 0.124 176.726 176.600 0.004 0.000 1.243 60 E CA 0.239 56.642 56.400 0.005 0.000 1.483 60 E CB 0.869 30.571 29.700 0.004 0.000 1.495 60 E HN 0.195 nan 8.360 nan 0.000 0.440 61 V N -0.293 119.623 119.914 0.004 0.000 4.033 61 V HA 0.001 4.121 4.120 -0.000 0.000 0.166 61 V C -0.154 175.939 176.094 -0.001 0.000 1.446 61 V CA 0.626 62.927 62.300 0.001 0.000 1.045 61 V CB -0.239 31.585 31.823 0.002 0.000 1.088 61 V HN 0.340 nan 8.190 nan 0.000 0.585 62 L N 0.514 121.738 121.223 0.002 0.000 2.600 62 L HA 0.793 5.133 4.340 -0.000 0.000 0.213 62 L C 2.118 178.989 176.870 0.001 0.000 1.045 62 L CA 1.608 56.447 54.840 -0.003 0.000 0.863 62 L CB -0.963 41.099 42.059 0.005 0.000 1.189 62 L HN 0.139 nan 8.230 nan 0.000 0.484 63 A N 0.533 123.366 122.820 0.022 0.000 2.264 63 A HA 0.423 4.743 4.320 -0.000 0.000 0.207 63 A C 2.085 179.686 177.584 0.027 0.000 1.196 63 A CA 1.155 53.218 52.037 0.042 0.000 0.778 63 A CB -0.821 18.206 19.000 0.044 0.000 0.779 63 A HN 0.560 nan 8.150 nan 0.000 0.483 64 A N -1.088 121.737 122.820 0.007 0.000 2.252 64 A HA 0.525 4.845 4.320 -0.000 0.000 0.213 64 A C 2.135 179.712 177.584 -0.012 0.000 1.188 64 A CA 0.951 52.990 52.037 0.003 0.000 0.863 64 A CB -0.472 18.529 19.000 0.002 0.000 0.893 64 A HN 0.910 nan 8.150 nan 0.000 0.495 65 A N 0.613 123.411 122.820 -0.037 0.000 2.032 65 A HA -0.209 4.111 4.320 -0.000 0.000 0.221 65 A C 1.076 178.625 177.584 -0.058 0.000 1.165 65 A CA 1.114 53.110 52.037 -0.067 0.000 0.645 65 A CB -1.143 17.776 19.000 -0.134 0.000 0.807 65 A HN 0.716 nan 8.150 nan 0.000 0.453 66 N N -0.568 118.112 118.700 -0.032 0.000 2.913 66 N HA -0.057 4.683 4.740 -0.000 0.000 0.301 66 N C 0.082 175.607 175.510 0.024 0.000 1.061 66 N CA 0.159 53.219 53.050 0.017 0.000 0.827 66 N CB -0.763 37.743 38.487 0.032 0.000 0.971 66 N HN 1.571 nan 8.380 nan 0.000 0.606 67 A N 1.179 124.011 122.820 0.020 0.000 2.441 67 A HA -0.185 4.135 4.320 -0.000 0.000 0.686 67 A C 0.167 177.771 177.584 0.034 0.000 0.143 67 A CA 0.191 52.263 52.037 0.059 0.000 0.029 67 A CB -0.215 18.854 19.000 0.115 0.000 3.973 67 A HN 0.678 nan 8.150 nan 0.000 0.548 68 R N 1.285 121.821 120.500 0.061 0.000 3.436 68 R HA 0.484 4.824 4.340 -0.000 0.000 0.247 68 R C 0.940 177.282 176.300 0.070 0.000 1.434 68 R CA 0.620 56.754 56.100 0.057 0.000 1.543 68 R CB -0.541 29.803 30.300 0.074 0.000 1.289 68 R HN 1.460 nan 8.270 nan 0.000 0.664 69 A N 1.986 124.838 122.820 0.054 0.000 2.251 69 A HA 0.070 4.390 4.320 -0.000 0.000 0.209 69 A C 1.235 178.841 177.584 0.037 0.000 1.187 69 A CA 0.208 52.275 52.037 0.049 0.000 0.823 69 A CB 0.164 19.187 19.000 0.038 0.000 0.846 69 A HN 0.538 nan 8.150 nan 0.000 0.486 70 E N 0.247 120.467 120.200 0.034 0.000 2.216 70 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 70 E C -0.156 176.460 176.600 0.028 0.000 0.973 70 E CA 0.712 57.127 56.400 0.025 0.000 0.851 70 E CB 0.055 29.767 29.700 0.019 0.000 0.804 70 E HN 0.423 nan 8.360 nan 0.000 0.477 71 K N 0.583 121.005 120.400 0.036 0.000 2.655 71 K HA 0.270 4.590 4.320 -0.000 0.000 0.213 71 K C 0.090 176.719 176.600 0.049 0.000 1.126 71 K CA -0.010 56.299 56.287 0.036 0.000 1.076 71 K CB 0.940 33.460 32.500 0.034 0.000 1.644 71 K HN -0.058 nan 8.250 nan 0.000 0.523 72 I N -0.875 119.723 120.570 0.046 0.000 4.592 72 I HA 0.013 4.183 4.170 -0.000 0.000 0.404 72 I C 0.826 176.967 176.117 0.041 0.000 1.013 72 I CA 0.303 61.636 61.300 0.055 0.000 1.376 72 I CB 0.197 38.244 38.000 0.078 0.000 2.588 72 I HN 0.294 nan 8.210 nan 0.000 0.794 73 N N 2.326 121.044 118.700 0.031 0.000 2.006 73 N HA -0.076 4.664 4.740 -0.000 0.000 0.196 73 N C 1.700 177.222 175.510 0.021 0.000 1.057 73 N CA 2.420 55.484 53.050 0.023 0.000 0.853 73 N CB -0.142 38.356 38.487 0.018 0.000 1.051 73 N HN 0.376 nan 8.380 nan 0.000 0.423 74 A N -0.779 122.052 122.820 0.019 0.000 2.261 74 A HA 0.311 4.631 4.320 -0.000 0.000 0.208 74 A C 0.618 178.215 177.584 0.022 0.000 1.223 74 A CA 0.213 52.261 52.037 0.018 0.000 0.833 74 A CB -0.574 18.435 19.000 0.014 0.000 0.830 74 A HN 0.389 nan 8.150 nan 0.000 0.483 75 L N -2.364 118.875 121.223 0.028 0.000 6.264 75 L HA -0.235 4.105 4.340 -0.000 0.000 0.053 75 L C 0.337 177.225 176.870 0.031 0.000 2.641 75 L CA 1.849 56.710 54.840 0.035 0.000 1.442 75 L CB -0.747 41.332 42.059 0.034 0.000 2.969 75 L HN 0.444 nan 8.230 nan 0.000 1.079 76 E N -0.190 120.026 120.200 0.025 0.000 2.488 76 E HA 0.129 4.479 4.350 -0.000 0.000 0.275 76 E C -0.736 175.872 176.600 0.013 0.000 1.124 76 E CA 0.629 57.038 56.400 0.016 0.000 0.584 76 E CB 0.212 29.919 29.700 0.012 0.000 1.175 76 E HN 0.720 nan 8.360 nan 0.000 0.410 77 T N -1.748 112.813 114.554 0.013 0.000 2.856 77 T HA 0.137 4.487 4.350 -0.000 0.000 0.329 77 T C 0.694 175.397 174.700 0.006 0.000 1.094 77 T CA -0.371 61.737 62.100 0.013 0.000 1.112 77 T CB 0.859 69.734 68.868 0.012 0.000 1.009 77 T HN 0.062 nan 8.240 nan 0.000 0.550 78 V N 3.902 123.822 119.914 0.009 0.000 2.368 78 V HA 0.296 4.416 4.120 -0.000 0.000 0.266 78 V C 1.538 177.631 176.094 -0.001 0.000 1.045 78 V CA 0.218 62.518 62.300 -0.001 0.000 0.899 78 V CB 0.627 32.450 31.823 0.000 0.000 1.006 78 V HN 1.242 nan 8.190 nan 0.000 0.470 79 T N 2.052 116.602 114.554 -0.007 0.000 3.023 79 T HA 0.279 4.629 4.350 -0.000 0.000 0.253 79 T C 0.460 175.155 174.700 -0.008 0.000 1.038 79 T CA -0.086 62.011 62.100 -0.005 0.000 0.962 79 T CB 0.178 69.043 68.868 -0.006 0.000 1.018 79 T HN 0.282 nan 8.240 nan 0.000 0.521 80 I N 2.874 123.436 120.570 -0.014 0.000 2.662 80 I HA 0.572 4.742 4.170 -0.000 0.000 0.291 80 I C 0.505 176.616 176.117 -0.010 0.000 1.046 80 I CA -1.629 59.662 61.300 -0.015 0.000 1.361 80 I CB 0.602 38.588 38.000 -0.023 0.000 1.429 80 I HN 0.318 nan 8.210 nan 0.000 0.558 81 A N 4.906 127.721 122.820 -0.007 0.000 2.522 81 A HA 0.235 4.555 4.320 -0.000 0.000 0.256 81 A C 1.045 178.629 177.584 0.000 0.000 1.086 81 A CA 0.804 52.841 52.037 -0.001 0.000 0.763 81 A CB -0.085 18.915 19.000 -0.000 0.000 1.024 81 A HN 0.864 nan 8.150 nan 0.000 0.502 82 S N 2.073 117.778 115.700 0.007 0.000 2.468 82 S HA 0.150 4.620 4.470 -0.000 0.000 0.226 82 S C 0.724 175.342 174.600 0.030 0.000 1.051 82 S CA 0.879 59.086 58.200 0.011 0.000 0.943 82 S CB -0.545 62.663 63.200 0.014 0.000 0.810 82 S HN 1.182 nan 8.310 nan 0.000 0.509 83 K N -1.042 119.378 120.400 0.035 0.000 3.761 83 K HA -0.156 4.164 4.320 -0.000 0.000 0.608 83 K C -0.078 176.563 176.600 0.068 0.000 2.573 83 K CA 0.438 56.755 56.287 0.050 0.000 1.978 83 K CB -1.351 31.181 32.500 0.053 0.000 2.706 83 K HN 0.311 nan 8.250 nan 0.000 0.171 84 A N 2.361 125.229 122.820 0.080 0.000 1.878 84 A HA 0.670 4.990 4.320 -0.000 0.000 0.188 84 A C 1.020 178.684 177.584 0.134 0.000 2.104 84 A CA 1.480 53.567 52.037 0.083 0.000 1.140 84 A CB -0.441 18.592 19.000 0.054 0.000 1.057 84 A HN 2.261 nan 8.150 nan 0.000 0.646 85 G N 0.760 109.640 108.800 0.134 0.000 2.888 85 G HA2 0.096 4.056 3.960 -0.000 0.000 0.441 85 G HA3 0.096 4.056 3.960 -0.000 0.000 0.441 85 G C 0.098 175.085 174.900 0.145 0.000 1.461 85 G CA 0.626 45.849 45.100 0.204 0.000 0.897 85 G HN 2.178 nan 8.290 nan 0.000 0.547 86 D N -0.273 120.234 120.400 0.179 0.000 2.782 86 D HA -0.271 4.369 4.640 -0.000 0.000 0.230 86 D C 0.547 176.853 176.300 0.010 0.000 1.165 86 D CA 1.769 55.807 54.000 0.063 0.000 0.664 86 D CB -1.095 39.662 40.800 -0.072 0.000 1.056 86 D HN 1.679 nan 8.370 nan 0.000 0.423 87 E N -1.837 118.380 120.200 0.029 0.000 2.271 87 E HA -0.165 4.185 4.350 -0.000 0.000 0.223 87 E C 0.749 177.347 176.600 -0.003 0.000 1.223 87 E CA 1.338 57.746 56.400 0.014 0.000 0.704 87 E CB -1.636 28.070 29.700 0.010 0.000 1.194 87 E HN 0.884 nan 8.360 nan 0.000 0.375 88 G N -0.604 108.194 108.800 -0.004 0.000 3.019 88 G HA2 0.067 4.027 3.960 -0.000 0.000 0.125 88 G HA3 0.067 4.027 3.960 -0.000 0.000 0.125 88 G C 0.496 175.391 174.900 -0.009 0.000 1.193 88 G CA 0.044 45.135 45.100 -0.015 0.000 1.432 88 G HN 0.012 nan 8.290 nan 0.000 0.687 89 K N -0.323 120.060 120.400 -0.029 0.000 2.165 89 K HA 0.616 4.936 4.320 -0.000 0.000 0.213 89 K C 1.034 177.639 176.600 0.009 0.000 1.036 89 K CA 0.316 56.596 56.287 -0.011 0.000 0.981 89 K CB -0.513 31.972 32.500 -0.025 0.000 1.059 89 K HN 0.354 nan 8.250 nan 0.000 0.457 90 L N -2.997 118.218 121.223 -0.014 0.000 3.252 90 L HA 0.256 4.596 4.340 -0.000 0.000 0.226 90 L C -0.364 176.518 176.870 0.021 0.000 1.587 90 L CA -0.458 54.414 54.840 0.055 0.000 1.646 90 L CB 0.962 43.063 42.059 0.070 0.000 1.734 90 L HN 0.134 nan 8.230 nan 0.000 0.519 91 F N -0.820 119.135 119.950 0.008 0.000 2.938 91 F HA 0.540 5.067 4.527 -0.000 0.000 0.370 91 F C 0.421 176.224 175.800 0.006 0.000 0.981 91 F CA 0.464 58.468 58.000 0.006 0.000 1.108 91 F CB 1.687 40.690 39.000 0.004 0.000 1.086 91 F HN 0.477 nan 8.300 nan 0.000 0.569 92 G N -0.125 108.769 108.800 0.157 0.000 2.368 92 G HA2 0.284 4.244 3.960 -0.000 0.000 0.269 92 G HA3 0.284 4.244 3.960 -0.000 0.000 0.269 92 G C -1.348 173.591 174.900 0.065 0.000 1.291 92 G CA -0.291 44.866 45.100 0.096 0.000 0.903 92 G HN 0.235 nan 8.290 nan 0.000 0.483 93 S N 0.339 116.068 115.700 0.048 0.000 2.475 93 S HA 0.535 5.005 4.470 -0.000 0.000 0.281 93 S C 1.058 175.673 174.600 0.024 0.000 1.198 93 S CA -0.698 57.520 58.200 0.030 0.000 1.063 93 S CB 1.136 64.350 63.200 0.024 0.000 0.972 93 S HN 0.637 nan 8.310 nan 0.000 0.486 94 I N 1.918 122.496 120.570 0.013 0.000 3.578 94 I HA 0.218 4.388 4.170 -0.000 0.000 0.295 94 I C 1.725 177.842 176.117 0.001 0.000 1.280 94 I CA 0.902 62.205 61.300 0.006 0.000 1.347 94 I CB -1.908 36.091 38.000 -0.002 0.000 1.051 94 I HN 1.057 nan 8.210 nan 0.000 0.460 95 G N 2.075 110.876 108.800 0.003 0.000 3.355 95 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.247 95 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.247 95 G C 0.581 175.480 174.900 -0.001 0.000 1.818 95 G CA 0.226 45.327 45.100 0.002 0.000 1.309 95 G HN 0.341 nan 8.290 nan 0.000 0.546 96 T N -2.452 112.099 114.554 -0.005 0.000 3.741 96 T HA 0.738 5.088 4.350 -0.000 0.000 0.242 96 T C -0.153 174.536 174.700 -0.018 0.000 1.042 96 T CA 0.229 62.325 62.100 -0.008 0.000 1.278 96 T CB 0.499 69.365 68.868 -0.003 0.000 0.994 96 T HN 0.917 nan 8.240 nan 0.000 0.594 97 R N 0.870 121.357 120.500 -0.023 0.000 3.776 97 R HA 0.349 4.689 4.340 -0.000 0.000 0.314 97 R C -2.144 174.138 176.300 -0.030 0.000 0.920 97 R CA -0.215 55.867 56.100 -0.030 0.000 1.117 97 R CB 0.315 30.600 30.300 -0.024 0.000 1.365 97 R HN 0.285 nan 8.270 nan 0.000 0.437 98 D N 3.653 124.029 120.400 -0.041 0.000 3.533 98 D HA 0.046 4.686 4.640 -0.000 0.000 0.119 98 D C -0.518 175.742 176.300 -0.066 0.000 0.810 98 D CA 0.118 54.092 54.000 -0.043 0.000 2.063 98 D CB 0.086 40.869 40.800 -0.028 0.000 0.397 98 D HN 0.290 nan 8.370 nan 0.000 0.919 99 I N -0.605 119.918 120.570 -0.077 0.000 2.701 99 I HA 0.344 4.514 4.170 -0.000 0.000 0.293 99 I C 0.207 176.272 176.117 -0.086 0.000 0.866 99 I CA 0.119 61.355 61.300 -0.107 0.000 2.384 99 I CB -0.639 37.296 38.000 -0.107 0.000 1.730 99 I HN 0.226 nan 8.210 nan 0.000 0.448 100 A N 2.193 124.965 122.820 -0.080 0.000 2.280 100 A HA 0.459 4.779 4.320 -0.000 0.000 0.320 100 A C -0.921 176.621 177.584 -0.070 0.000 1.366 100 A CA -0.055 51.942 52.037 -0.066 0.000 0.938 100 A CB -0.028 18.931 19.000 -0.069 0.000 1.157 100 A HN 0.330 nan 8.150 nan 0.000 0.536 101 D N 3.027 123.397 120.400 -0.050 0.000 2.441 101 D HA 0.582 5.222 4.640 -0.000 0.000 0.231 101 D C 0.765 177.044 176.300 -0.035 0.000 1.073 101 D CA 0.187 54.159 54.000 -0.045 0.000 0.850 101 D CB 1.533 42.311 40.800 -0.036 0.000 1.062 101 D HN 0.546 nan 8.370 nan 0.000 0.524 102 A N 2.595 125.391 122.820 -0.039 0.000 2.802 102 A HA 0.035 4.355 4.320 -0.000 0.000 0.204 102 A C 1.437 179.009 177.584 -0.021 0.000 1.677 102 A CA 0.765 52.786 52.037 -0.028 0.000 1.023 102 A CB -0.739 18.243 19.000 -0.031 0.000 1.619 102 A HN 0.679 nan 8.150 nan 0.000 0.751 103 V N -2.571 117.332 119.914 -0.018 0.000 3.513 103 V HA 0.203 4.323 4.120 -0.000 0.000 0.311 103 V C 1.024 177.108 176.094 -0.017 0.000 1.218 103 V CA 1.178 63.469 62.300 -0.015 0.000 1.266 103 V CB -1.645 30.172 31.823 -0.011 0.000 1.074 103 V HN 1.065 nan 8.190 nan 0.000 0.421 104 T N -0.385 114.155 114.554 -0.023 0.000 7.879 104 T HA -0.283 4.067 4.350 -0.000 0.000 0.329 104 T C 0.414 175.100 174.700 -0.024 0.000 1.790 104 T CA 1.903 63.987 62.100 -0.026 0.000 2.688 104 T CB -1.199 67.656 68.868 -0.022 0.000 2.624 104 T HN 2.225 nan 8.240 nan 0.000 1.233 105 A N -1.066 121.741 122.820 -0.022 0.000 2.483 105 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 105 A C -0.212 177.362 177.584 -0.016 0.000 1.052 105 A CA 0.420 52.446 52.037 -0.018 0.000 0.978 105 A CB 0.287 19.278 19.000 -0.015 0.000 1.506 105 A HN 1.248 nan 8.150 nan 0.000 0.388 106 A N 0.772 123.582 122.820 -0.017 0.000 2.701 106 A HA 0.886 5.206 4.320 -0.000 0.000 0.290 106 A C 1.384 178.961 177.584 -0.010 0.000 1.267 106 A CA 0.234 52.263 52.037 -0.012 0.000 0.709 106 A CB -0.442 18.550 19.000 -0.013 0.000 1.352 106 A HN 1.993 nan 8.150 nan 0.000 0.519 107 G N -0.516 108.280 108.800 -0.007 0.000 2.545 107 G HA2 0.036 3.996 3.960 -0.000 0.000 0.222 107 G HA3 0.036 3.996 3.960 -0.000 0.000 0.222 107 G C 0.868 175.766 174.900 -0.004 0.000 1.126 107 G CA 1.924 47.022 45.100 -0.003 0.000 0.754 107 G HN 1.745 nan 8.290 nan 0.000 0.583 108 V N -2.914 116.994 119.914 -0.009 0.000 2.997 108 V HA 0.849 4.969 4.120 -0.000 0.000 0.311 108 V C -0.073 176.008 176.094 -0.021 0.000 1.066 108 V CA -0.930 61.362 62.300 -0.013 0.000 1.039 108 V CB 1.869 33.678 31.823 -0.024 0.000 1.081 108 V HN 0.088 nan 8.190 nan 0.000 0.467 109 E N 0.622 120.809 120.200 -0.022 0.000 2.489 109 E HA 0.716 5.066 4.350 -0.000 0.000 0.201 109 E C -1.090 175.492 176.600 -0.030 0.000 0.752 109 E CA 0.027 56.415 56.400 -0.021 0.000 0.948 109 E CB 1.651 31.345 29.700 -0.010 0.000 1.871 109 E HN 1.033 nan 8.360 nan 0.000 0.383 110 V N -1.077 118.825 119.914 -0.020 0.000 2.409 110 V HA 0.979 5.099 4.120 -0.000 0.000 0.291 110 V C -0.157 175.929 176.094 -0.013 0.000 1.020 110 V CA 0.112 62.399 62.300 -0.022 0.000 0.848 110 V CB 0.470 32.282 31.823 -0.019 0.000 0.990 110 V HN 0.716 nan 8.190 nan 0.000 0.430 111 A N 5.008 127.820 122.820 -0.014 0.000 2.686 111 A HA 0.753 5.073 4.320 -0.000 0.000 0.178 111 A C 0.063 177.645 177.584 -0.002 0.000 1.076 111 A CA -0.443 51.593 52.037 -0.001 0.000 1.681 111 A CB 0.714 19.721 19.000 0.012 0.000 2.250 111 A HN 0.699 nan 8.150 nan 0.000 0.846 112 K N -0.585 119.819 120.400 0.007 0.000 2.149 112 K HA 0.566 4.886 4.320 -0.000 0.000 0.241 112 K C -0.563 176.046 176.600 0.014 0.000 1.083 112 K CA -0.568 55.725 56.287 0.010 0.000 0.885 112 K CB 1.321 33.831 32.500 0.017 0.000 1.374 112 K HN 0.263 nan 8.250 nan 0.000 0.511 113 S N 2.260 117.971 115.700 0.020 0.000 3.864 113 S HA 0.021 4.491 4.470 -0.000 0.000 0.202 113 S C 0.577 175.214 174.600 0.061 0.000 1.402 113 S CA 0.120 58.337 58.200 0.027 0.000 1.072 113 S CB -0.644 62.568 63.200 0.020 0.000 1.383 113 S HN 0.398 nan 8.310 nan 0.000 0.458 114 E N 0.821 121.082 120.200 0.102 0.000 2.204 114 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 114 E C 1.157 177.912 176.600 0.258 0.000 0.989 114 E CA 0.521 57.037 56.400 0.192 0.000 0.824 114 E CB -0.086 29.820 29.700 0.344 0.000 0.756 114 E HN 0.618 nan 8.360 nan 0.000 0.477 115 V N 0.468 120.516 119.914 0.223 0.000 3.319 115 V HA 0.212 4.332 4.120 -0.000 0.000 0.303 115 V C 0.155 176.319 176.094 0.116 0.000 1.094 115 V CA -0.706 61.717 62.300 0.205 0.000 1.106 115 V CB 0.891 32.772 31.823 0.096 0.000 1.099 115 V HN 0.171 nan 8.190 nan 0.000 0.476 116 R N 1.710 122.275 120.500 0.109 0.000 2.930 116 R HA 0.949 5.289 4.340 -0.000 0.000 0.257 116 R C -1.619 174.727 176.300 0.077 0.000 1.107 116 R CA -1.096 55.052 56.100 0.079 0.000 0.999 116 R CB 1.760 32.105 30.300 0.075 0.000 1.209 116 R HN 0.693 nan 8.270 nan 0.000 0.486 117 L N 0.189 121.453 121.223 0.069 0.000 2.847 117 L HA 0.283 4.623 4.340 -0.000 0.000 0.261 117 L C -2.196 174.710 176.870 0.061 0.000 0.926 117 L CA -1.620 53.267 54.840 0.078 0.000 1.010 117 L CB 2.935 45.038 42.059 0.073 0.000 1.538 117 L HN 0.597 nan 8.230 nan 0.000 0.465 118 P HA -0.082 nan 4.420 nan 0.000 0.221 118 P C -0.122 177.199 177.300 0.036 0.000 1.141 118 P CA 1.266 64.392 63.100 0.043 0.000 0.794 118 P CB 0.201 31.924 31.700 0.039 0.000 0.764 119 N N -2.365 116.360 118.700 0.041 0.000 3.184 119 N HA 0.511 5.251 4.740 -0.000 0.000 0.353 119 N C 0.194 175.722 175.510 0.031 0.000 1.441 119 N CA -0.486 52.583 53.050 0.032 0.000 0.723 119 N CB 0.093 38.598 38.487 0.031 0.000 1.547 119 N HN -0.269 nan 8.380 nan 0.000 0.624 120 G N -0.207 108.609 108.800 0.026 0.000 3.860 120 G HA2 0.454 4.414 3.960 -0.000 0.000 0.269 120 G HA3 0.454 4.414 3.960 -0.000 0.000 0.269 120 G C -0.864 174.051 174.900 0.026 0.000 1.112 120 G CA -0.199 44.915 45.100 0.024 0.000 1.674 120 G HN 0.458 nan 8.290 nan 0.000 0.628 121 V N 0.690 120.622 119.914 0.030 0.000 3.327 121 V HA -0.179 3.941 4.120 -0.000 0.000 0.455 121 V C 0.169 176.288 176.094 0.041 0.000 0.681 121 V CA -0.398 61.919 62.300 0.028 0.000 1.970 121 V CB -1.478 30.358 31.823 0.023 0.000 2.431 121 V HN 0.593 nan 8.190 nan 0.000 0.494 122 L N 5.803 127.066 121.223 0.066 0.000 2.350 122 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 122 L C 1.259 178.202 176.870 0.121 0.000 1.099 122 L CA -0.164 54.739 54.840 0.106 0.000 0.808 122 L CB 1.290 43.457 42.059 0.180 0.000 1.149 122 L HN 0.666 nan 8.230 nan 0.000 0.442 123 R N -0.211 120.352 120.500 0.105 0.000 2.541 123 R HA 0.129 4.469 4.340 -0.000 0.000 0.332 123 R C -0.166 176.187 176.300 0.088 0.000 0.951 123 R CA -0.226 55.927 56.100 0.088 0.000 1.136 123 R CB 0.502 30.825 30.300 0.038 0.000 1.449 123 R HN 0.506 nan 8.270 nan 0.000 0.531 124 T N 3.637 118.242 114.554 0.085 0.000 2.761 124 T HA -0.035 4.315 4.350 -0.000 0.000 0.262 124 T C 0.559 175.289 174.700 0.050 0.000 0.968 124 T CA 0.578 62.701 62.100 0.038 0.000 1.235 124 T CB 0.066 68.931 68.868 -0.005 0.000 0.925 124 T HN 0.253 nan 8.240 nan 0.000 0.545 125 T N 2.072 116.653 114.554 0.045 0.000 2.738 125 T HA 0.439 4.789 4.350 -0.000 0.000 0.277 125 T C 1.174 175.894 174.700 0.033 0.000 0.981 125 T CA -0.118 62.013 62.100 0.050 0.000 1.211 125 T CB 0.576 69.466 68.868 0.037 0.000 0.932 125 T HN 0.742 nan 8.240 nan 0.000 0.522 126 G N 2.689 111.517 108.800 0.046 0.000 2.440 126 G HA2 0.264 4.223 3.960 -0.000 0.000 0.114 126 G HA3 0.264 4.223 3.960 -0.000 0.000 0.114 126 G C -1.110 173.810 174.900 0.034 0.000 0.940 126 G CA -0.474 44.639 45.100 0.022 0.000 1.305 126 G HN 0.775 nan 8.290 nan 0.000 0.525 127 E N -0.377 119.821 120.200 -0.003 0.000 2.369 127 E HA 0.651 5.001 4.350 -0.000 0.000 0.270 127 E C -1.736 174.835 176.600 -0.049 0.000 0.909 127 E CA -0.785 55.623 56.400 0.014 0.000 0.775 127 E CB 2.061 31.757 29.700 -0.006 0.000 1.270 127 E HN 0.402 nan 8.360 nan 0.000 0.445 128 H N 1.940 121.020 119.070 0.017 0.000 3.240 128 H HA 0.166 4.722 4.556 -0.000 0.000 0.326 128 H C -1.147 174.198 175.328 0.028 0.000 1.015 128 H CA -0.324 55.737 56.048 0.022 0.000 1.504 128 H CB 1.562 31.337 29.762 0.022 0.000 1.754 128 H HN 0.462 nan 8.280 nan 0.000 0.505 129 E N 2.621 122.882 120.200 0.102 0.000 2.434 129 E HA 0.109 4.459 4.350 -0.000 0.000 0.243 129 E C 0.728 177.400 176.600 0.121 0.000 1.250 129 E CA -0.350 56.106 56.400 0.094 0.000 1.568 129 E CB 0.357 30.086 29.700 0.048 0.000 1.435 129 E HN 0.389 nan 8.360 nan 0.000 0.432 130 V N -1.215 118.804 119.914 0.176 0.000 3.376 130 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 130 V C 0.496 176.689 176.094 0.166 0.000 1.100 130 V CA -0.804 61.600 62.300 0.173 0.000 1.126 130 V CB 1.271 33.203 31.823 0.180 0.000 1.085 130 V HN 0.270 nan 8.190 nan 0.000 0.480 131 S N 1.884 117.690 115.700 0.178 0.000 2.532 131 S HA 0.828 5.298 4.470 -0.000 0.000 0.301 131 S C -0.941 173.804 174.600 0.241 0.000 1.083 131 S CA -0.593 57.744 58.200 0.228 0.000 1.025 131 S CB 1.728 65.080 63.200 0.252 0.000 1.056 131 S HN 1.459 nan 8.310 nan 0.000 0.494 132 F N 0.853 120.846 119.950 0.072 0.000 2.576 132 F HA 0.782 5.309 4.527 -0.000 0.000 0.313 132 F C -1.090 174.650 175.800 -0.099 0.000 1.078 132 F CA -0.699 57.300 58.000 -0.002 0.000 0.921 132 F CB 1.963 40.968 39.000 0.009 0.000 1.232 132 F HN 0.595 nan 8.300 nan 0.000 0.459 133 Q N 3.057 122.287 119.800 -0.949 0.000 2.353 133 Q HA 0.653 4.993 4.340 -0.000 0.000 0.268 133 Q C -0.621 174.732 176.000 -1.078 0.000 1.045 133 Q CA -0.373 54.824 55.803 -1.011 0.000 0.811 133 Q CB 2.225 30.654 28.738 -0.515 0.000 1.305 133 Q HN 0.721 nan 8.270 nan 0.000 0.447 134 V N 2.034 121.472 119.914 -0.792 0.000 3.623 134 V HA 0.253 4.373 4.120 -0.000 0.000 0.283 134 V C -0.961 175.067 176.094 -0.109 0.000 1.643 134 V CA 0.180 62.298 62.300 -0.304 0.000 1.121 134 V CB 0.578 32.376 31.823 -0.042 0.000 0.933 134 V HN 0.852 nan 8.190 nan 0.000 0.420 135 H N -1.126 117.763 119.070 -0.302 0.000 2.933 135 H HA 0.363 4.919 4.556 -0.000 0.000 0.310 135 H C -0.162 175.028 175.328 -0.230 0.000 1.351 135 H CA 0.273 56.204 56.048 -0.195 0.000 1.137 135 H CB 2.034 31.722 29.762 -0.122 0.000 1.853 135 H HN -0.075 nan 8.280 nan 0.000 0.539 136 S N 0.556 115.959 115.700 -0.495 0.000 2.743 136 S HA 0.078 4.548 4.470 -0.000 0.000 0.230 136 S C 0.500 175.121 174.600 0.035 0.000 0.950 136 S CA 0.417 58.476 58.200 -0.235 0.000 0.976 136 S CB 0.009 63.044 63.200 -0.275 0.000 0.779 136 S HN 0.470 nan 8.310 nan 0.000 0.487 137 E N -0.777 119.508 120.200 0.141 0.000 2.701 137 E HA 0.117 4.467 4.350 -0.000 0.000 0.201 137 E C -0.362 176.379 176.600 0.235 0.000 0.961 137 E CA -0.025 56.517 56.400 0.237 0.000 1.659 137 E CB 0.433 30.270 29.700 0.228 0.000 1.970 137 E HN 0.106 nan 8.360 nan 0.000 1.021 138 V N 2.830 122.767 119.914 0.039 0.000 2.637 138 V HA 0.167 4.287 4.120 -0.000 0.000 0.296 138 V C -0.376 175.576 176.094 -0.236 0.000 1.046 138 V CA 0.683 62.984 62.300 0.002 0.000 1.066 138 V CB 0.045 31.838 31.823 -0.049 0.000 0.968 138 V HN 0.054 nan 8.190 nan 0.000 0.483 139 F N 1.237 121.170 119.950 -0.028 0.000 2.953 139 F HA 0.908 5.435 4.527 -0.000 0.000 0.360 139 F C 0.287 176.165 175.800 0.130 0.000 1.249 139 F CA -0.469 57.523 58.000 -0.013 0.000 1.063 139 F CB 1.360 40.364 39.000 0.007 0.000 1.500 139 F HN 0.548 nan 8.300 nan 0.000 0.517 140 A N 0.379 123.436 122.820 0.394 0.000 2.574 140 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 140 A C -1.752 175.960 177.584 0.213 0.000 1.062 140 A CA -0.791 51.431 52.037 0.307 0.000 0.686 140 A CB 1.777 21.002 19.000 0.375 0.000 1.285 140 A HN 0.638 nan 8.150 nan 0.000 0.403 141 K N 1.105 121.593 120.400 0.147 0.000 2.695 141 K HA 0.549 4.869 4.320 -0.000 0.000 0.255 141 K C -0.609 176.040 176.600 0.081 0.000 1.016 141 K CA -0.450 55.900 56.287 0.104 0.000 0.928 141 K CB 2.043 34.589 32.500 0.076 0.000 1.235 141 K HN 0.966 nan 8.250 nan 0.000 0.467 142 V N 0.304 120.266 119.914 0.081 0.000 3.426 142 V HA 0.673 4.793 4.120 -0.000 0.000 0.305 142 V C -0.180 175.956 176.094 0.071 0.000 1.350 142 V CA -0.712 61.627 62.300 0.065 0.000 1.013 142 V CB 1.128 32.984 31.823 0.055 0.000 1.191 142 V HN 0.743 nan 8.190 nan 0.000 0.479 143 I N -1.549 119.062 120.570 0.068 0.000 3.710 143 I HA 0.983 5.153 4.170 -0.000 0.000 0.293 143 I C -0.637 175.533 176.117 0.088 0.000 1.170 143 I CA -0.661 60.687 61.300 0.079 0.000 1.186 143 I CB 1.487 39.517 38.000 0.051 0.000 1.308 143 I HN 0.853 nan 8.210 nan 0.000 0.437 144 V N -1.620 118.340 119.914 0.076 0.000 3.153 144 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 144 V C -1.604 174.519 176.094 0.048 0.000 1.550 144 V CA -0.642 61.698 62.300 0.066 0.000 1.027 144 V CB 1.269 33.156 31.823 0.106 0.000 1.071 144 V HN 1.060 nan 8.190 nan 0.000 0.475 145 N N -1.079 117.646 118.700 0.042 0.000 2.598 145 N HA 0.770 5.510 4.740 -0.000 0.000 0.263 145 N C -1.295 174.234 175.510 0.032 0.000 1.254 145 N CA 0.143 53.212 53.050 0.032 0.000 0.863 145 N CB 2.315 40.815 38.487 0.022 0.000 1.586 145 N HN 1.586 nan 8.380 nan 0.000 0.491 146 V N -0.184 119.748 119.914 0.029 0.000 3.074 146 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 146 V C 0.326 176.434 176.094 0.025 0.000 1.117 146 V CA -0.110 62.208 62.300 0.030 0.000 1.014 146 V CB 1.361 33.206 31.823 0.035 0.000 1.057 146 V HN 0.696 nan 8.190 nan 0.000 0.438 147 V N -2.798 117.132 119.914 0.026 0.000 3.151 147 V HA 0.840 4.960 4.120 -0.000 0.000 0.235 147 V C 0.774 176.884 176.094 0.028 0.000 1.501 147 V CA 0.416 62.730 62.300 0.023 0.000 1.211 147 V CB -0.244 31.590 31.823 0.018 0.000 1.049 147 V HN 3.022 nan 8.190 nan 0.000 0.455 148 A N 1.002 123.844 122.820 0.037 0.000 2.189 148 A HA -0.069 4.251 4.320 -0.000 0.000 0.563 148 A C -0.127 177.485 177.584 0.046 0.000 0.534 148 A CA 0.704 52.770 52.037 0.048 0.000 0.372 148 A CB -1.908 17.117 19.000 0.043 0.000 3.240 148 A HN 0.890 nan 8.150 nan 0.000 0.455 149 E N 0.000 120.233 120.200 0.055 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.420 56.400 0.033 0.000 0.976 149 E CB 0.000 29.708 29.700 0.014 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440