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 1owe_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RHRXGXGSVT YVXcXGGSLX MXSPXCXWVI DATA SEQUENCE SATHcFIDYP KKEXDXYIVY LGRSXRXLNS NTQGEMKFEV ENLILHKDYS DATA SEQUENCE ADTLAHHNDI ALLKIRSKEG RCAQPSRTIQ TICLPSMYND PQFGTScEIT DATA SEQUENCE GFGKEQSTDY LYPEQXLKMT VVKLISHREc QQPHYYGSEV TTKMLcAADP DATA SEQUENCE QWKTDScQGD SGGPLVcSLQ GRMTLTGIVS WGRGcALKDK PGVYTRVSHF DATA SEQUENCE LPWIRSHT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.052 176.117 -0.108 0.000 1.063 1 I CA 0.000 61.233 61.300 -0.111 0.000 1.566 1 I CB 0.000 37.907 38.000 -0.156 0.000 1.214 2 I N 4.938 125.468 120.570 -0.067 0.000 2.416 2 I HA 0.476 4.641 4.170 -0.009 0.000 0.288 2 I C 1.276 177.350 176.117 -0.071 0.000 1.051 2 I CA 0.861 62.129 61.300 -0.053 0.000 1.375 2 I CB 0.208 38.201 38.000 -0.012 0.000 1.407 2 I HN 0.909 nan 8.210 nan 0.000 0.516 3 G N 4.869 113.613 108.800 -0.093 0.000 2.539 3 G HA2 0.115 4.070 3.960 -0.009 0.000 0.256 3 G HA3 0.115 4.070 3.960 -0.009 0.000 0.256 3 G C 0.361 175.164 174.900 -0.162 0.000 1.233 3 G CA 0.125 45.161 45.100 -0.107 0.000 0.936 3 G HN 1.663 nan 8.290 nan 0.000 0.571 4 G N -0.757 107.959 108.800 -0.139 0.000 2.562 4 G HA2 0.356 4.310 3.960 -0.009 0.000 0.250 4 G HA3 0.356 4.310 3.960 -0.009 0.000 0.250 4 G C -0.042 174.727 174.900 -0.218 0.000 1.269 4 G CA 1.383 46.387 45.100 -0.161 0.000 0.919 4 G HN 2.478 nan 8.290 nan 0.000 0.574 5 E N -1.380 118.672 120.200 -0.247 0.000 2.383 5 E HA 0.661 5.006 4.350 -0.009 0.000 0.275 5 E C -0.903 175.508 176.600 -0.315 0.000 0.918 5 E CA -1.217 55.030 56.400 -0.255 0.000 0.764 5 E CB 1.368 31.002 29.700 -0.110 0.000 1.252 5 E HN 0.415 nan 8.360 nan 0.000 0.449 6 F N 0.941 120.848 119.950 -0.071 0.000 2.506 6 F HA 0.302 4.824 4.527 -0.009 0.000 0.351 6 F C 1.089 176.833 175.800 -0.094 0.000 1.136 6 F CA 0.879 58.828 58.000 -0.086 0.000 1.298 6 F CB 1.515 40.479 39.000 -0.059 0.000 1.145 6 F HN 0.497 nan 8.300 nan 0.000 0.593 7 T N 0.308 114.908 114.554 0.077 0.000 2.731 7 T HA 0.597 4.942 4.350 -0.009 0.000 0.300 7 T C -0.758 173.917 174.700 -0.041 0.000 1.283 7 T CA -0.413 61.675 62.100 -0.019 0.000 1.005 7 T CB 1.442 70.253 68.868 -0.095 0.000 1.420 7 T HN 0.787 nan 8.240 nan 0.000 0.503 8 T N -0.335 114.181 114.554 -0.063 0.000 2.887 8 T HA 0.554 4.899 4.350 -0.009 0.000 0.292 8 T C 0.917 175.567 174.700 -0.084 0.000 1.087 8 T CA -0.662 61.405 62.100 -0.055 0.000 1.009 8 T CB 1.183 70.037 68.868 -0.023 0.000 1.203 8 T HN 0.367 nan 8.240 nan 0.000 0.518 9 I N 1.396 121.936 120.570 -0.049 0.000 2.614 9 I HA -0.038 4.127 4.170 -0.009 0.000 0.258 9 I C 2.427 178.490 176.117 -0.090 0.000 1.189 9 I CA 1.297 62.562 61.300 -0.057 0.000 1.462 9 I CB -0.686 37.339 38.000 0.042 0.000 1.092 9 I HN 0.892 nan 8.210 nan 0.000 0.442 10 E N -0.643 119.521 120.200 -0.061 0.000 2.265 10 E HA -0.234 4.111 4.350 -0.009 0.000 0.196 10 E C 1.334 177.872 176.600 -0.103 0.000 0.996 10 E CA 1.660 58.022 56.400 -0.062 0.000 0.832 10 E CB -0.790 28.893 29.700 -0.029 0.000 0.756 10 E HN 0.650 nan 8.360 nan 0.000 0.491 11 N N -0.134 118.490 118.700 -0.127 0.000 2.353 11 N HA 0.001 4.735 4.740 -0.009 0.000 0.185 11 N C 0.067 175.396 175.510 -0.300 0.000 1.098 11 N CA 0.100 53.066 53.050 -0.141 0.000 0.872 11 N CB 0.376 38.808 38.487 -0.091 0.000 0.970 11 N HN 0.028 nan 8.380 nan 0.000 0.467 12 Q N -0.032 119.489 119.800 -0.465 0.000 2.928 12 Q HA 0.168 4.503 4.340 -0.009 0.000 0.353 12 Q C -2.100 173.301 176.000 -0.999 0.000 0.870 12 Q CA -1.382 53.863 55.803 -0.930 0.000 0.963 12 Q CB 1.403 29.817 28.738 -0.539 0.000 1.419 12 Q HN 0.139 nan 8.270 nan 0.000 0.396 13 P HA -0.107 nan 4.420 nan 0.000 0.237 13 P C 0.093 177.303 177.300 -0.150 0.000 1.178 13 P CA 0.537 63.452 63.100 -0.310 0.000 0.766 13 P CB -0.043 31.585 31.700 -0.120 0.000 0.876 14 W N -2.212 119.178 121.300 0.151 0.000 3.139 14 W HA 0.321 4.977 4.660 -0.007 0.000 0.260 14 W C 0.415 177.037 176.519 0.171 0.000 1.312 14 W CA -0.923 56.502 57.345 0.135 0.000 1.606 14 W CB -1.415 28.112 29.460 0.111 0.000 1.118 14 W HN -0.266 nan 8.180 nan 0.000 0.675 15 F N 3.024 122.890 119.950 -0.141 0.000 2.467 15 F HA 0.526 5.048 4.527 -0.008 0.000 0.362 15 F C 0.293 176.182 175.800 0.148 0.000 1.090 15 F CA -1.400 56.630 58.000 0.050 0.000 1.202 15 F CB 0.512 39.475 39.000 -0.062 0.000 1.113 15 F HN -0.028 nan 8.300 nan 0.000 0.541 16 A N 5.182 127.643 122.820 -0.598 0.000 2.317 16 A HA 0.811 5.126 4.320 -0.009 0.000 0.327 16 A C -0.963 176.272 177.584 -0.582 0.000 1.178 16 A CA -0.364 51.463 52.037 -0.350 0.000 0.817 16 A CB 0.639 19.556 19.000 -0.138 0.000 1.189 16 A HN 1.121 nan 8.150 nan 0.000 0.489 17 A N 2.877 125.701 122.820 0.006 0.000 2.258 17 A HA 0.672 4.987 4.320 -0.009 0.000 0.316 17 A C -0.531 177.270 177.584 0.361 0.000 1.279 17 A CA -0.290 51.967 52.037 0.366 0.000 0.876 17 A CB -0.124 19.323 19.000 0.745 0.000 1.170 17 A HN 0.715 nan 8.150 nan 0.000 0.520 18 I N 3.179 123.764 120.570 0.025 0.000 2.382 18 I HA 0.379 4.544 4.170 -0.009 0.000 0.286 18 I C -1.077 174.945 176.117 -0.158 0.000 1.002 18 I CA -0.431 60.912 61.300 0.072 0.000 1.135 18 I CB 1.031 39.082 38.000 0.085 0.000 1.288 18 I HN 0.609 nan 8.210 nan 0.000 0.448 19 Y N 4.635 125.014 120.300 0.131 0.000 2.567 19 Y HA 0.680 5.224 4.550 -0.009 0.000 0.333 19 Y C 0.126 176.069 175.900 0.073 0.000 1.106 19 Y CA -0.984 57.181 58.100 0.107 0.000 1.157 19 Y CB 1.470 40.047 38.460 0.195 0.000 1.277 19 Y HN 0.443 nan 8.280 nan 0.000 0.490 20 R N 1.615 122.194 120.500 0.130 0.000 2.575 20 R HA 0.459 4.794 4.340 -0.009 0.000 0.293 20 R C -1.081 175.111 176.300 -0.179 0.000 0.983 20 R CA -0.992 54.988 56.100 -0.199 0.000 0.887 20 R CB 1.252 31.284 30.300 -0.447 0.000 1.184 20 R HN 0.887 nan 8.270 nan 0.000 0.445 21 R N 2.925 123.297 120.500 -0.213 0.000 2.340 21 R HA 0.267 4.602 4.340 -0.009 0.000 0.300 21 R C -1.030 175.139 176.300 -0.218 0.000 1.069 21 R CA -0.382 55.655 56.100 -0.106 0.000 0.984 21 R CB 0.749 31.003 30.300 -0.077 0.000 1.003 21 R HN 0.570 nan 8.270 nan 0.000 0.459 22 H N 1.347 120.367 119.070 -0.083 0.000 2.544 22 H HA 0.338 4.889 4.556 -0.008 0.000 0.342 22 H C 0.207 175.508 175.328 -0.045 0.000 1.185 22 H CA -0.717 55.285 56.048 -0.077 0.000 1.264 22 H CB 0.941 30.665 29.762 -0.065 0.000 1.607 22 H HN 0.528 nan 8.280 nan 0.000 0.550 28 S N 0.062 115.784 115.700 0.036 0.000 2.592 28 S HA 0.719 5.184 4.470 -0.009 0.000 0.271 28 S C -0.160 174.515 174.600 0.125 0.000 1.326 28 S CA -0.430 57.785 58.200 0.024 0.000 1.024 28 S CB 2.368 65.529 63.200 -0.064 0.000 0.921 28 S HN 0.517 nan 8.310 nan 0.000 0.527 29 V N 2.188 122.167 119.914 0.109 0.000 2.656 29 V HA 0.758 4.873 4.120 -0.009 0.000 0.307 29 V C 0.095 176.322 176.094 0.221 0.000 1.051 29 V CA -0.433 61.975 62.300 0.180 0.000 0.893 29 V CB 1.833 33.715 31.823 0.098 0.000 0.999 29 V HN 1.235 nan 8.190 nan 0.000 0.426 30 T N 1.029 115.772 114.554 0.315 0.000 2.903 30 T HA 0.591 4.936 4.350 -0.009 0.000 0.299 30 T C -0.887 174.008 174.700 0.325 0.000 1.093 30 T CA -0.655 61.620 62.100 0.291 0.000 1.002 30 T CB 1.464 70.449 68.868 0.196 0.000 1.127 30 T HN 0.460 nan 8.240 nan 0.000 0.488 31 Y N 1.886 122.221 120.300 0.059 0.000 2.497 31 Y HA 0.481 5.026 4.550 -0.008 0.000 0.334 31 Y C -0.042 175.829 175.900 -0.049 0.000 1.199 31 Y CA 0.190 58.152 58.100 -0.229 0.000 1.425 31 Y CB 0.495 38.796 38.460 -0.265 0.000 1.291 31 Y HN 0.647 nan 8.280 nan 0.000 0.562 37 G N -1.346 107.347 108.800 -0.178 0.000 2.663 37 G HA2 0.723 4.678 3.960 -0.009 0.000 0.299 37 G HA3 0.723 4.678 3.960 -0.009 0.000 0.299 37 G C -1.290 173.606 174.900 -0.005 0.000 1.372 37 G CA -0.028 45.052 45.100 -0.033 0.000 0.781 37 G HN 1.232 nan 8.290 nan 0.000 0.491 38 S N -0.648 115.107 115.700 0.092 0.000 2.538 38 S HA 0.581 5.046 4.470 -0.009 0.000 0.288 38 S C -0.425 174.261 174.600 0.143 0.000 1.108 38 S CA -0.454 57.859 58.200 0.187 0.000 0.971 38 S CB 1.862 65.188 63.200 0.210 0.000 1.041 38 S HN 0.718 nan 8.310 nan 0.000 0.483 49 V N 5.376 125.360 119.914 0.116 0.000 2.435 49 V HA 0.533 4.648 4.120 -0.009 0.000 0.290 49 V C -0.224 175.933 176.094 0.104 0.000 1.030 49 V CA -0.878 61.459 62.300 0.063 0.000 0.881 49 V CB 1.719 33.520 31.823 -0.037 0.000 0.983 49 V HN 0.483 nan 8.190 nan 0.000 0.445 50 I N 3.689 124.322 120.570 0.104 0.000 2.441 50 I HA 0.670 4.834 4.170 -0.009 0.000 0.295 50 I C 0.182 176.357 176.117 0.097 0.000 0.994 50 I CA 0.524 61.890 61.300 0.111 0.000 1.144 50 I CB 1.944 40.015 38.000 0.118 0.000 1.314 50 I HN 0.772 nan 8.210 nan 0.000 0.445 51 S N 4.576 120.339 115.700 0.104 0.000 3.642 51 S HA 0.835 5.300 4.470 -0.009 0.000 0.312 51 S C -1.322 173.325 174.600 0.078 0.000 1.117 51 S CA -0.169 58.099 58.200 0.115 0.000 1.104 51 S CB 1.277 64.610 63.200 0.221 0.000 1.397 51 S HN 0.742 nan 8.310 nan 0.000 0.756 52 A N 0.934 123.773 122.820 0.032 0.000 2.318 52 A HA 0.602 4.916 4.320 -0.009 0.000 0.317 52 A C 0.629 178.141 177.584 -0.120 0.000 1.159 52 A CA -0.259 51.718 52.037 -0.100 0.000 0.799 52 A CB 0.852 19.679 19.000 -0.287 0.000 1.194 52 A HN 0.676 nan 8.150 nan 0.000 0.479 53 T N 1.145 115.632 114.554 -0.112 0.000 2.881 53 T HA -0.153 4.192 4.350 -0.009 0.000 0.270 53 T C 1.717 176.167 174.700 -0.417 0.000 1.068 53 T CA 1.996 63.988 62.100 -0.181 0.000 1.131 53 T CB -0.513 68.157 68.868 -0.331 0.000 0.871 53 T HN 0.894 nan 8.240 nan 0.000 0.479 54 H N -0.661 118.148 119.070 -0.435 0.000 2.518 54 H HA -0.039 4.512 4.556 -0.008 0.000 0.292 54 H C 1.818 177.008 175.328 -0.229 0.000 1.068 54 H CA 1.058 56.948 56.048 -0.263 0.000 1.275 54 H CB -0.836 29.058 29.762 0.219 0.000 1.375 54 H HN 0.375 nan 8.280 nan 0.000 0.563 55 c N 0.209 118.401 118.600 -0.681 0.000 2.481 55 c HA 0.034 4.599 4.570 -0.009 0.000 0.275 55 c C 1.466 175.024 174.090 -0.887 0.000 1.419 55 c CA 0.347 56.157 56.329 -0.864 0.000 1.773 55 c CB -1.184 40.520 42.510 -1.344 0.000 1.862 55 c HN 0.569 nan 8.230 nan 0.000 0.530 56 F N -2.047 117.861 119.950 -0.070 0.000 2.834 56 F HA 0.306 4.828 4.527 -0.008 0.000 0.332 56 F C 1.573 177.392 175.800 0.031 0.000 1.056 56 F CA -0.345 57.647 58.000 -0.014 0.000 1.178 56 F CB -0.658 38.216 39.000 -0.211 0.000 1.037 56 F HN -0.056 nan 8.300 nan 0.000 0.580 57 I N 1.088 121.694 120.570 0.060 0.000 2.454 57 I HA -0.195 3.970 4.170 -0.009 0.000 0.254 57 I C 1.493 177.631 176.117 0.036 0.000 1.156 57 I CA 1.778 63.095 61.300 0.029 0.000 1.433 57 I CB -0.349 37.605 38.000 -0.076 0.000 1.082 57 I HN -0.030 nan 8.210 nan 0.000 0.432 58 D N -0.962 119.447 120.400 0.015 0.000 2.349 58 D HA -0.013 4.622 4.640 -0.009 0.000 0.215 58 D C -0.179 175.854 176.300 -0.446 0.000 1.016 58 D CA 0.768 54.657 54.000 -0.185 0.000 0.870 58 D CB 0.096 40.761 40.800 -0.224 0.000 0.917 58 D HN 0.385 nan 8.370 nan 0.000 0.524 59 Y N 0.034 120.417 120.300 0.139 0.000 2.490 59 Y HA 0.225 4.770 4.550 -0.009 0.000 0.346 59 Y C -1.888 174.170 175.900 0.262 0.000 1.023 59 Y CA -1.482 56.715 58.100 0.161 0.000 1.142 59 Y CB 1.534 40.075 38.460 0.136 0.000 1.126 59 Y HN -0.122 nan 8.280 nan 0.000 0.647 60 P HA 0.010 nan 4.420 nan 0.000 0.258 60 P C -0.455 176.971 177.300 0.210 0.000 1.403 60 P CA 0.201 63.430 63.100 0.215 0.000 0.826 60 P CB 0.129 31.900 31.700 0.118 0.000 1.414 61 K N 1.443 121.997 120.400 0.256 0.000 2.262 61 K HA 0.122 4.437 4.320 -0.009 0.000 0.282 61 K C 1.590 178.332 176.600 0.237 0.000 1.066 61 K CA -0.434 55.958 56.287 0.176 0.000 0.901 61 K CB 1.083 33.651 32.500 0.113 0.000 1.089 61 K HN 0.043 nan 8.250 nan 0.000 0.476 62 K N 1.284 121.779 120.400 0.158 0.000 2.209 62 K HA -0.112 4.203 4.320 -0.009 0.000 0.204 62 K C -0.028 176.675 176.600 0.173 0.000 1.048 62 K CA 1.053 57.439 56.287 0.164 0.000 0.940 62 K CB 0.119 32.645 32.500 0.043 0.000 0.729 62 K HN 0.392 nan 8.250 nan 0.000 0.451 68 I N 3.206 123.898 120.570 0.205 0.000 2.406 68 I HA 0.637 4.802 4.170 -0.009 0.000 0.290 68 I C -1.045 175.179 176.117 0.178 0.000 0.999 68 I CA -1.094 60.268 61.300 0.103 0.000 1.124 68 I CB 1.711 39.742 38.000 0.051 0.000 1.289 68 I HN 0.252 nan 8.210 nan 0.000 0.441 69 V N 6.713 126.677 119.914 0.083 0.000 2.448 69 V HA 0.406 4.521 4.120 -0.009 0.000 0.295 69 V C -1.011 175.166 176.094 0.138 0.000 1.025 69 V CA -0.652 61.753 62.300 0.174 0.000 0.859 69 V CB 1.617 33.512 31.823 0.120 0.000 0.988 69 V HN 0.413 nan 8.190 nan 0.000 0.431 70 Y N 4.583 125.078 120.300 0.325 0.000 2.409 70 Y HA 0.700 5.245 4.550 -0.008 0.000 0.339 70 Y C 0.061 176.135 175.900 0.291 0.000 1.033 70 Y CA -0.634 57.652 58.100 0.311 0.000 1.094 70 Y CB 1.717 40.346 38.460 0.281 0.000 1.210 70 Y HN 0.415 nan 8.280 nan 0.000 0.456 71 L N 1.175 122.689 121.223 0.485 0.000 2.330 71 L HA 0.636 4.971 4.340 -0.009 0.000 0.271 71 L C 0.884 177.939 176.870 0.308 0.000 1.013 71 L CA -0.638 54.412 54.840 0.350 0.000 0.816 71 L CB 1.885 44.143 42.059 0.332 0.000 1.287 71 L HN 0.918 nan 8.230 nan 0.000 0.435 72 G N 1.193 110.134 108.800 0.234 0.000 2.162 72 G HA2 -0.303 3.652 3.960 -0.009 0.000 0.260 72 G HA3 -0.303 3.652 3.960 -0.009 0.000 0.260 72 G C 0.229 175.237 174.900 0.179 0.000 0.976 72 G CA 0.445 45.652 45.100 0.178 0.000 0.655 72 G HN 0.646 nan 8.290 nan 0.000 0.533 73 R N 0.438 121.086 120.500 0.245 0.000 2.312 73 R HA 0.657 4.992 4.340 -0.009 0.000 0.311 73 R C 0.131 176.601 176.300 0.283 0.000 1.004 73 R CA 0.026 56.255 56.100 0.215 0.000 0.902 73 R CB 0.782 31.192 30.300 0.184 0.000 1.073 73 R HN 0.137 nan 8.270 nan 0.000 0.457 79 N N 0.386 119.009 118.700 -0.128 0.000 2.497 79 N HA 0.428 5.163 4.740 -0.009 0.000 0.284 79 N C -0.665 174.787 175.510 -0.097 0.000 1.459 79 N CA 0.772 53.763 53.050 -0.099 0.000 0.899 79 N CB 1.200 39.649 38.487 -0.063 0.000 1.316 79 N HN 0.391 nan 8.380 nan 0.000 0.500 80 S N -0.511 115.121 115.700 -0.114 0.000 2.588 80 S HA 0.380 4.845 4.470 -0.009 0.000 0.269 80 S C -1.362 173.173 174.600 -0.107 0.000 1.157 80 S CA -0.936 57.209 58.200 -0.093 0.000 0.824 80 S CB 1.478 64.644 63.200 -0.056 0.000 1.126 80 S HN -0.038 nan 8.310 nan 0.000 0.464 81 N N 2.340 120.992 118.700 -0.080 0.000 2.555 81 N HA 0.243 4.978 4.740 -0.009 0.000 0.244 81 N C -0.603 174.890 175.510 -0.027 0.000 1.114 81 N CA -0.035 52.975 53.050 -0.066 0.000 0.963 81 N CB 0.825 39.289 38.487 -0.038 0.000 1.276 81 N HN 0.667 nan 8.380 nan 0.000 0.510 82 T N 1.988 116.533 114.554 -0.016 0.000 2.902 82 T HA -0.007 4.338 4.350 -0.009 0.000 0.301 82 T C 0.717 175.432 174.700 0.025 0.000 1.012 82 T CA -0.346 61.762 62.100 0.014 0.000 1.151 82 T CB 0.235 69.128 68.868 0.041 0.000 0.946 82 T HN 0.395 nan 8.240 nan 0.000 0.542 83 Q N 1.809 121.621 119.800 0.020 0.000 2.286 83 Q HA 0.417 4.752 4.340 -0.009 0.000 0.290 83 Q C 1.198 177.218 176.000 0.034 0.000 1.049 83 Q CA 0.304 56.121 55.803 0.022 0.000 0.923 83 Q CB -0.306 28.441 28.738 0.015 0.000 1.183 83 Q HN 0.926 nan 8.270 nan 0.000 0.383 84 G N 0.837 109.659 108.800 0.037 0.000 2.175 84 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.244 84 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.244 84 G C -0.044 174.899 174.900 0.071 0.000 0.982 84 G CA 0.101 45.229 45.100 0.047 0.000 0.641 84 G HN 0.974 nan 8.290 nan 0.000 0.527 85 E N 0.109 120.358 120.200 0.082 0.000 2.369 85 E HA 0.670 5.015 4.350 -0.009 0.000 0.255 85 E C -0.035 176.634 176.600 0.114 0.000 1.172 85 E CA -0.488 55.993 56.400 0.135 0.000 0.932 85 E CB 0.597 30.397 29.700 0.166 0.000 1.040 85 E HN 0.094 nan 8.360 nan 0.000 0.454 86 M N 1.385 121.072 119.600 0.145 0.000 2.327 86 M HA 0.331 4.806 4.480 -0.009 0.000 0.298 86 M C -0.722 175.473 176.300 -0.176 0.000 1.065 86 M CA -0.719 54.546 55.300 -0.057 0.000 0.916 86 M CB 1.707 34.262 32.600 -0.075 0.000 1.630 86 M HN 0.620 nan 8.290 nan 0.000 0.442 87 K N 2.101 122.210 120.400 -0.486 0.000 2.156 87 K HA 0.821 5.136 4.320 -0.009 0.000 0.254 87 K C -1.747 174.374 176.600 -0.798 0.000 0.950 87 K CA -0.177 55.729 56.287 -0.635 0.000 0.849 87 K CB 1.389 33.578 32.500 -0.519 0.000 1.100 87 K HN 0.495 nan 8.250 nan 0.000 0.434 88 F N 0.703 120.488 119.950 -0.276 0.000 2.626 88 F HA 0.346 4.869 4.527 -0.007 0.000 0.311 88 F C 0.005 175.717 175.800 -0.146 0.000 1.088 88 F CA -0.861 57.041 58.000 -0.164 0.000 0.949 88 F CB 2.068 40.998 39.000 -0.118 0.000 1.322 88 F HN 0.462 nan 8.300 nan 0.000 0.461 89 E N 0.181 120.442 120.200 0.101 0.000 2.243 89 E HA 0.629 4.974 4.350 -0.009 0.000 0.260 89 E C -1.419 175.196 176.600 0.025 0.000 0.985 89 E CA -1.085 55.341 56.400 0.045 0.000 0.858 89 E CB 2.483 32.188 29.700 0.008 0.000 1.210 89 E HN 0.220 nan 8.360 nan 0.000 0.411 90 V N 2.011 121.925 119.914 -0.001 0.000 2.333 90 V HA 0.036 4.151 4.120 -0.009 0.000 0.274 90 V C 1.043 177.090 176.094 -0.079 0.000 1.028 90 V CA 0.029 62.289 62.300 -0.068 0.000 0.851 90 V CB 0.975 32.758 31.823 -0.067 0.000 1.000 90 V HN 0.770 nan 8.190 nan 0.000 0.456 91 E N 4.029 124.150 120.200 -0.131 0.000 2.152 91 E HA -0.084 4.261 4.350 -0.009 0.000 0.192 91 E C 0.635 177.161 176.600 -0.123 0.000 0.983 91 E CA 0.610 56.934 56.400 -0.127 0.000 0.818 91 E CB 0.318 29.913 29.700 -0.175 0.000 0.758 91 E HN 0.667 nan 8.360 nan 0.000 0.467 92 N N 0.091 118.692 118.700 -0.164 0.000 2.542 92 N HA 0.133 4.868 4.740 -0.009 0.000 0.288 92 N C -2.128 173.326 175.510 -0.093 0.000 1.115 92 N CA -0.528 52.464 53.050 -0.096 0.000 0.924 92 N CB 1.477 39.927 38.487 -0.062 0.000 1.526 92 N HN 0.032 nan 8.380 nan 0.000 0.515 93 L N 4.977 126.152 121.223 -0.080 0.000 2.255 93 L HA 0.641 4.976 4.340 -0.009 0.000 0.289 93 L C -0.941 175.900 176.870 -0.049 0.000 1.046 93 L CA -0.234 54.525 54.840 -0.136 0.000 0.816 93 L CB 0.315 42.256 42.059 -0.197 0.000 1.197 93 L HN 0.517 nan 8.230 nan 0.000 0.427 94 I N 6.482 127.048 120.570 -0.007 0.000 2.354 94 I HA 0.327 4.492 4.170 -0.009 0.000 0.286 94 I C -0.631 175.542 176.117 0.093 0.000 1.007 94 I CA -0.395 60.930 61.300 0.042 0.000 1.167 94 I CB 1.163 39.170 38.000 0.011 0.000 1.320 94 I HN 0.458 nan 8.210 nan 0.000 0.458 95 L N 5.375 126.659 121.223 0.101 0.000 2.322 95 L HA 0.410 4.745 4.340 -0.009 0.000 0.279 95 L C 0.073 177.076 176.870 0.221 0.000 1.036 95 L CA -0.886 54.035 54.840 0.135 0.000 0.807 95 L CB 1.197 43.304 42.059 0.080 0.000 1.226 95 L HN 0.528 nan 8.230 nan 0.000 0.433 96 H N 2.187 121.304 119.070 0.078 0.000 2.929 96 H HA -0.026 4.525 4.556 -0.008 0.000 0.317 96 H C 1.088 176.488 175.328 0.120 0.000 1.031 96 H CA 0.082 56.141 56.048 0.018 0.000 1.466 96 H CB 0.933 30.472 29.762 -0.372 0.000 1.482 96 H HN 0.564 nan 8.280 nan 0.000 0.561 97 K N 2.972 123.494 120.400 0.203 0.000 2.280 97 K HA -0.130 4.185 4.320 -0.009 0.000 0.202 97 K C -0.047 176.729 176.600 0.292 0.000 1.047 97 K CA 1.726 58.150 56.287 0.229 0.000 0.942 97 K CB 0.381 32.983 32.500 0.171 0.000 0.739 97 K HN 0.570 nan 8.250 nan 0.000 0.457 98 D N 0.248 120.929 120.400 0.468 0.000 2.424 98 D HA -0.012 4.623 4.640 -0.009 0.000 0.220 98 D C -0.430 175.937 176.300 0.113 0.000 1.150 98 D CA -0.349 53.792 54.000 0.236 0.000 0.831 98 D CB -0.125 40.804 40.800 0.215 0.000 0.981 98 D HN 0.237 nan 8.370 nan 0.000 0.500 99 Y N 2.967 123.311 120.300 0.073 0.000 2.702 99 Y HA 0.086 4.631 4.550 -0.009 0.000 0.336 99 Y C 0.397 176.309 175.900 0.020 0.000 1.235 99 Y CA 0.088 58.192 58.100 0.006 0.000 1.492 99 Y CB 0.495 38.972 38.460 0.029 0.000 1.308 99 Y HN -0.075 nan 8.280 nan 0.000 0.589 100 S N 3.673 118.759 115.700 -1.022 0.000 2.588 100 S HA 0.868 5.333 4.470 -0.009 0.000 0.269 100 S C -1.543 172.502 174.600 -0.925 0.000 1.157 100 S CA -0.636 57.049 58.200 -0.858 0.000 0.824 100 S CB 1.153 64.158 63.200 -0.325 0.000 1.126 100 S HN 1.353 nan 8.310 nan 0.000 0.464 101 A N 1.363 123.808 122.820 -0.624 0.000 2.335 101 A HA 0.733 5.048 4.320 -0.009 0.000 0.304 101 A C -0.644 176.715 177.584 -0.376 0.000 1.118 101 A CA -0.653 50.995 52.037 -0.647 0.000 0.757 101 A CB 0.826 19.430 19.000 -0.660 0.000 1.188 101 A HN 0.798 nan 8.150 nan 0.000 0.460 102 D N 1.078 121.272 120.400 -0.343 0.000 2.507 102 D HA 0.273 4.908 4.640 -0.009 0.000 0.280 102 D C 1.148 177.286 176.300 -0.271 0.000 1.219 102 D CA 0.071 53.929 54.000 -0.236 0.000 1.085 102 D CB 0.927 41.630 40.800 -0.161 0.000 1.134 102 D HN 0.465 nan 8.370 nan 0.000 0.583 103 T N 0.094 114.526 114.554 -0.204 0.000 2.720 103 T HA -0.090 4.255 4.350 -0.009 0.000 0.268 103 T C 1.848 176.420 174.700 -0.212 0.000 1.037 103 T CA 1.160 63.161 62.100 -0.166 0.000 1.144 103 T CB 0.018 68.819 68.868 -0.111 0.000 0.864 103 T HN 0.232 nan 8.240 nan 0.000 0.444 104 L N -0.867 120.149 121.223 -0.345 0.000 2.614 104 L HA 0.453 4.788 4.340 -0.009 0.000 0.185 104 L C 1.281 177.486 176.870 -1.108 0.000 1.098 104 L CA -0.160 54.367 54.840 -0.521 0.000 0.852 104 L CB -0.242 41.533 42.059 -0.472 0.000 1.213 104 L HN 0.097 nan 8.230 nan 0.000 0.491 105 A N 0.004 121.986 122.820 -1.397 0.000 2.440 105 A HA 0.253 4.568 4.320 -0.009 0.000 0.251 105 A C -0.686 176.250 177.584 -1.081 0.000 1.089 105 A CA 0.114 51.050 52.037 -1.834 0.000 0.779 105 A CB -0.224 18.170 19.000 -1.009 0.000 1.022 105 A HN 0.334 nan 8.150 nan 0.000 0.492 106 H N 1.448 119.821 119.070 -1.162 0.000 2.469 106 H HA 0.398 4.948 4.556 -0.009 0.000 0.342 106 H C -0.806 174.192 175.328 -0.550 0.000 1.115 106 H CA -0.620 55.063 56.048 -0.608 0.000 1.204 106 H CB 1.285 30.956 29.762 -0.151 0.000 1.492 106 H HN 0.760 nan 8.280 nan 0.000 0.499 107 H N 2.071 121.054 119.070 -0.145 0.000 2.524 107 H HA 0.089 4.640 4.556 -0.009 0.000 0.353 107 H C 0.341 175.617 175.328 -0.086 0.000 1.136 107 H CA -0.752 55.239 56.048 -0.094 0.000 1.193 107 H CB 1.474 31.130 29.762 -0.177 0.000 1.558 107 H HN 0.736 nan 8.280 nan 0.000 0.515 108 N N 1.633 120.365 118.700 0.054 0.000 2.714 108 N HA -0.200 4.535 4.740 -0.009 0.000 0.252 108 N C -0.545 174.848 175.510 -0.196 0.000 1.014 108 N CA 0.674 53.582 53.050 -0.236 0.000 0.735 108 N CB -0.803 37.351 38.487 -0.554 0.000 0.924 108 N HN 0.623 nan 8.380 nan 0.000 0.540 109 D N 1.156 121.538 120.400 -0.030 0.000 2.517 109 D HA 0.446 5.081 4.640 -0.009 0.000 0.220 109 D C 0.038 176.261 176.300 -0.127 0.000 1.158 109 D CA 0.087 54.162 54.000 0.124 0.000 0.992 109 D CB -0.167 40.807 40.800 0.289 0.000 1.058 109 D HN 0.446 nan 8.370 nan 0.000 0.516 110 I N 1.033 121.459 120.570 -0.240 0.000 2.787 110 I HA 0.602 4.767 4.170 -0.009 0.000 0.294 110 I C -1.870 174.155 176.117 -0.153 0.000 1.365 110 I CA -0.510 60.614 61.300 -0.293 0.000 1.029 110 I CB 1.672 39.242 38.000 -0.718 0.000 1.313 110 I HN 0.264 nan 8.210 nan 0.000 0.431 111 A N 7.052 129.894 122.820 0.038 0.000 2.587 111 A HA 0.874 5.189 4.320 -0.009 0.000 0.293 111 A C -2.149 175.554 177.584 0.199 0.000 1.087 111 A CA -0.547 51.590 52.037 0.166 0.000 0.692 111 A CB 1.942 21.003 19.000 0.102 0.000 1.291 111 A HN 0.609 nan 8.150 nan 0.000 0.407 112 L N 0.748 122.083 121.223 0.186 0.000 2.365 112 L HA 0.601 4.936 4.340 -0.009 0.000 0.273 112 L C -1.497 175.440 176.870 0.111 0.000 1.000 112 L CA -0.659 54.288 54.840 0.179 0.000 0.819 112 L CB 1.932 44.072 42.059 0.136 0.000 1.284 112 L HN 0.578 nan 8.230 nan 0.000 0.418 113 L N 3.887 125.153 121.223 0.071 0.000 2.342 113 L HA 0.411 4.745 4.340 -0.009 0.000 0.276 113 L C -0.154 176.595 176.870 -0.203 0.000 0.997 113 L CA -0.143 54.621 54.840 -0.127 0.000 0.838 113 L CB 1.569 43.479 42.059 -0.249 0.000 1.224 113 L HN 0.386 nan 8.230 nan 0.000 0.416 114 K N 4.662 124.787 120.400 -0.457 0.000 2.297 114 K HA 0.553 4.868 4.320 -0.009 0.000 0.286 114 K C -0.515 175.773 176.600 -0.520 0.000 1.053 114 K CA -0.420 55.312 56.287 -0.925 0.000 0.940 114 K CB 0.619 32.370 32.500 -1.249 0.000 1.019 114 K HN 0.639 nan 8.250 nan 0.000 0.475 115 I N 1.927 122.202 120.570 -0.492 0.000 2.460 115 I HA 0.569 4.733 4.170 -0.009 0.000 0.298 115 I C -0.682 175.311 176.117 -0.208 0.000 0.989 115 I CA -1.006 60.087 61.300 -0.344 0.000 1.173 115 I CB 1.650 39.309 38.000 -0.568 0.000 1.338 115 I HN 0.591 nan 8.210 nan 0.000 0.456 116 R N 2.891 123.405 120.500 0.024 0.000 2.668 116 R HA 0.611 4.946 4.340 -0.009 0.000 0.272 116 R C -0.756 175.699 176.300 0.258 0.000 1.019 116 R CA -0.707 55.472 56.100 0.133 0.000 0.894 116 R CB 1.452 31.756 30.300 0.007 0.000 1.228 116 R HN 0.819 nan 8.270 nan 0.000 0.460 117 S N 1.133 116.953 115.700 0.200 0.000 2.641 117 S HA 0.198 4.662 4.470 -0.009 0.000 0.261 117 S C 0.634 175.204 174.600 -0.049 0.000 1.257 117 S CA -0.902 57.267 58.200 -0.051 0.000 0.983 117 S CB 0.822 63.932 63.200 -0.151 0.000 0.990 117 S HN 0.668 nan 8.310 nan 0.000 0.572 118 K N 0.362 120.708 120.400 -0.089 0.000 2.362 118 K HA -0.020 4.295 4.320 -0.009 0.000 0.200 118 K C 1.052 177.627 176.600 -0.040 0.000 1.046 118 K CA 0.961 57.213 56.287 -0.058 0.000 0.952 118 K CB -0.324 32.137 32.500 -0.066 0.000 0.753 118 K HN 0.593 nan 8.250 nan 0.000 0.466 119 E N -0.459 119.717 120.200 -0.039 0.000 2.489 119 E HA 0.057 4.402 4.350 -0.009 0.000 0.193 119 E C 0.850 177.442 176.600 -0.014 0.000 1.057 119 E CA 0.445 56.830 56.400 -0.025 0.000 0.866 119 E CB 0.377 30.062 29.700 -0.024 0.000 0.916 119 E HN 0.422 nan 8.360 nan 0.000 0.500 120 G N 0.927 109.723 108.800 -0.007 0.000 2.134 120 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.209 120 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.209 120 G C 0.042 174.948 174.900 0.010 0.000 0.993 120 G CA -0.222 44.877 45.100 -0.003 0.000 0.669 120 G HN 0.167 nan 8.290 nan 0.000 0.519 121 R N -0.862 119.660 120.500 0.037 0.000 2.598 121 R HA 0.682 5.017 4.340 -0.009 0.000 0.279 121 R C 0.602 176.982 176.300 0.134 0.000 0.984 121 R CA -0.326 55.812 56.100 0.062 0.000 0.999 121 R CB 1.143 31.477 30.300 0.058 0.000 1.114 121 R HN 0.229 nan 8.270 nan 0.000 0.493 122 C N 0.827 120.177 119.300 0.083 0.000 2.517 122 C HA 0.524 4.979 4.460 -0.009 0.000 0.357 122 C C 1.000 176.087 174.990 0.161 0.000 1.485 122 C CA -0.641 58.403 59.018 0.042 0.000 2.148 122 C CB 0.646 28.352 27.740 -0.057 0.000 2.019 122 C HN 0.849 nan 8.230 nan 0.000 0.576 123 A N 0.687 123.520 122.820 0.022 0.000 2.445 123 A HA 0.388 4.703 4.320 -0.009 0.000 0.242 123 A C -0.113 177.559 177.584 0.146 0.000 1.075 123 A CA 0.259 52.407 52.037 0.185 0.000 0.777 123 A CB 0.045 19.052 19.000 0.011 0.000 1.013 123 A HN 0.796 nan 8.150 nan 0.000 0.493 124 Q N 2.125 122.033 119.800 0.180 0.000 2.398 124 Q HA 0.462 4.797 4.340 -0.009 0.000 0.251 124 Q C -2.544 173.520 176.000 0.106 0.000 0.999 124 Q CA -1.824 54.048 55.803 0.116 0.000 0.874 124 Q CB 0.447 29.244 28.738 0.098 0.000 1.215 124 Q HN 0.495 nan 8.270 nan 0.000 0.470 125 P HA 0.072 nan 4.420 nan 0.000 0.266 125 P C -1.040 176.308 177.300 0.080 0.000 1.193 125 P CA 0.231 63.385 63.100 0.088 0.000 0.770 125 P CB 0.890 32.638 31.700 0.079 0.000 0.836 126 S N 0.975 116.723 115.700 0.079 0.000 2.929 126 S HA 0.391 4.856 4.470 -0.009 0.000 0.311 126 S C 0.897 175.534 174.600 0.061 0.000 1.213 126 S CA -0.897 57.342 58.200 0.065 0.000 0.908 126 S CB 1.169 64.407 63.200 0.064 0.000 1.287 126 S HN 0.333 nan 8.310 nan 0.000 0.594 127 R N 0.293 120.822 120.500 0.049 0.000 2.148 127 R HA -0.018 4.317 4.340 -0.009 0.000 0.227 127 R C 1.514 177.835 176.300 0.034 0.000 1.103 127 R CA 2.014 58.139 56.100 0.041 0.000 0.983 127 R CB -0.597 29.722 30.300 0.031 0.000 0.874 127 R HN 0.859 nan 8.270 nan 0.000 0.451 128 T N -2.866 111.713 114.554 0.041 0.000 3.044 128 T HA 0.343 4.688 4.350 -0.009 0.000 0.260 128 T C 0.606 175.339 174.700 0.054 0.000 1.019 128 T CA -0.332 61.788 62.100 0.033 0.000 0.921 128 T CB 0.285 69.178 68.868 0.041 0.000 1.053 128 T HN 0.001 nan 8.240 nan 0.000 0.533 129 I N 2.030 122.647 120.570 0.079 0.000 2.468 129 I HA 0.477 4.642 4.170 -0.009 0.000 0.284 129 I C -0.953 175.233 176.117 0.116 0.000 1.038 129 I CA -0.675 60.690 61.300 0.108 0.000 1.083 129 I CB 1.626 39.708 38.000 0.137 0.000 1.223 129 I HN 0.063 nan 8.210 nan 0.000 0.443 130 Q N 3.168 123.055 119.800 0.145 0.000 2.511 130 Q HA 0.457 4.792 4.340 -0.009 0.000 0.289 130 Q C -0.509 175.639 176.000 0.246 0.000 1.021 130 Q CA -0.722 55.189 55.803 0.180 0.000 0.785 130 Q CB 2.839 31.694 28.738 0.196 0.000 1.472 130 Q HN 0.726 nan 8.270 nan 0.000 0.411 131 T N -1.757 112.920 114.554 0.205 0.000 2.849 131 T HA 0.653 4.998 4.350 -0.009 0.000 0.284 131 T C 0.139 174.962 174.700 0.204 0.000 1.004 131 T CA -0.574 61.641 62.100 0.192 0.000 1.021 131 T CB 0.744 69.680 68.868 0.113 0.000 1.013 131 T HN 0.448 nan 8.240 nan 0.000 0.527 132 I N 0.135 120.767 120.570 0.102 0.000 2.441 132 I HA 0.581 4.746 4.170 -0.009 0.000 0.295 132 I C 0.467 176.526 176.117 -0.096 0.000 0.994 132 I CA -0.754 60.469 61.300 -0.129 0.000 1.144 132 I CB 0.254 37.980 38.000 -0.456 0.000 1.314 132 I HN 1.203 nan 8.210 nan 0.000 0.445 133 C N 7.393 126.624 119.300 -0.115 0.000 2.644 133 C HA 0.496 4.951 4.460 -0.009 0.000 0.417 133 C C 0.453 175.399 174.990 -0.074 0.000 1.304 133 C CA -0.296 58.679 59.018 -0.071 0.000 2.035 133 C CB -0.633 27.069 27.740 -0.063 0.000 2.673 133 C HN 0.754 nan 8.230 nan 0.000 0.602 134 L N 5.456 126.655 121.223 -0.039 0.000 2.436 134 L HA 0.393 4.728 4.340 -0.009 0.000 0.265 134 L C -1.322 175.531 176.870 -0.028 0.000 1.168 134 L CA -1.119 53.707 54.840 -0.024 0.000 0.815 134 L CB 0.820 42.875 42.059 -0.007 0.000 1.109 134 L HN 0.687 nan 8.230 nan 0.000 0.462 135 P HA 0.107 nan 4.420 nan 0.000 0.274 135 P C -1.005 176.279 177.300 -0.027 0.000 1.246 135 P CA -0.456 62.632 63.100 -0.021 0.000 0.795 135 P CB 1.054 32.748 31.700 -0.010 0.000 1.006 136 S N 0.893 116.575 115.700 -0.030 0.000 2.654 136 S HA 0.463 4.928 4.470 -0.009 0.000 0.283 136 S C 0.696 175.250 174.600 -0.075 0.000 1.180 136 S CA -0.965 57.210 58.200 -0.042 0.000 1.021 136 S CB 0.480 63.667 63.200 -0.021 0.000 1.018 136 S HN 0.321 nan 8.310 nan 0.000 0.532 137 M N 2.125 121.644 119.600 -0.134 0.000 2.248 137 M HA 0.090 4.565 4.480 -0.009 0.000 0.345 137 M C -0.530 175.633 176.300 -0.227 0.000 1.243 137 M CA 0.695 55.791 55.300 -0.341 0.000 1.090 137 M CB -1.013 31.315 32.600 -0.453 0.000 1.683 137 M HN 0.900 nan 8.290 nan 0.000 0.450 138 Y N 0.180 120.482 120.300 0.004 0.000 3.825 138 Y HA -0.271 4.273 4.550 -0.011 0.000 0.221 138 Y C 0.327 176.230 175.900 0.005 0.000 1.195 138 Y CA 0.565 58.669 58.100 0.006 0.000 1.699 138 Y CB -2.542 35.919 38.460 0.001 0.000 1.531 138 Y HN 0.787 nan 8.280 nan 0.000 0.640 139 N N 0.870 119.617 118.700 0.080 0.000 2.733 139 N HA 0.198 4.933 4.740 -0.009 0.000 0.271 139 N C -1.206 174.321 175.510 0.027 0.000 1.720 139 N CA -0.332 52.750 53.050 0.054 0.000 0.803 139 N CB 0.551 39.060 38.487 0.037 0.000 1.208 139 N HN 0.155 nan 8.380 nan 0.000 0.498 140 D N 0.553 120.974 120.400 0.034 0.000 2.388 140 D HA 0.402 5.037 4.640 -0.009 0.000 0.254 140 D C -2.065 174.241 176.300 0.010 0.000 1.111 140 D CA -1.102 52.911 54.000 0.021 0.000 0.993 140 D CB 0.941 41.763 40.800 0.037 0.000 1.118 140 D HN 0.300 nan 8.370 nan 0.000 0.502 141 P HA 0.085 nan 4.420 nan 0.000 0.272 141 P C -0.233 177.057 177.300 -0.018 0.000 1.230 141 P CA -0.367 62.720 63.100 -0.022 0.000 0.788 141 P CB 0.410 32.090 31.700 -0.033 0.000 0.949 142 Q N 1.628 121.390 119.800 -0.065 0.000 2.417 142 Q HA 0.216 4.551 4.340 -0.009 0.000 0.241 142 Q C -0.153 175.794 176.000 -0.089 0.000 1.008 142 Q CA -0.588 55.140 55.803 -0.125 0.000 0.901 142 Q CB -0.013 28.562 28.738 -0.273 0.000 1.259 142 Q HN 0.419 nan 8.270 nan 0.000 0.489 143 F N -0.649 119.298 119.950 -0.005 0.000 2.595 143 F HA 0.390 4.911 4.527 -0.009 0.000 0.359 143 F C 1.269 177.057 175.800 -0.020 0.000 1.147 143 F CA 0.407 58.401 58.000 -0.010 0.000 1.341 143 F CB -0.032 38.966 39.000 -0.004 0.000 1.104 143 F HN 0.874 nan 8.300 nan 0.000 0.603 144 G N 1.309 110.228 108.800 0.199 0.000 2.195 144 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.246 144 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.246 144 G C 0.280 175.177 174.900 -0.005 0.000 0.984 144 G CA -0.015 45.134 45.100 0.081 0.000 0.633 144 G HN 0.979 nan 8.290 nan 0.000 0.525 145 T N 2.074 116.614 114.554 -0.023 0.000 2.916 145 T HA 0.468 4.813 4.350 -0.009 0.000 0.303 145 T C 0.640 175.316 174.700 -0.040 0.000 1.025 145 T CA 0.805 62.880 62.100 -0.042 0.000 1.142 145 T CB 1.256 70.097 68.868 -0.046 0.000 0.947 145 T HN 0.291 nan 8.240 nan 0.000 0.544 146 S N 1.825 117.497 115.700 -0.045 0.000 2.537 146 S HA 0.489 4.954 4.470 -0.009 0.000 0.275 146 S C -0.107 174.460 174.600 -0.055 0.000 1.272 146 S CA -0.759 57.411 58.200 -0.050 0.000 1.050 146 S CB 0.194 63.368 63.200 -0.044 0.000 0.961 146 S HN 0.793 nan 8.310 nan 0.000 0.496 147 c N 2.135 120.695 118.600 -0.067 0.000 2.994 147 c HA 0.645 5.210 4.570 -0.009 0.000 0.304 147 c C -0.215 173.838 174.090 -0.062 0.000 1.273 147 c CA -1.092 55.192 56.329 -0.075 0.000 1.537 147 c CB 1.492 43.929 42.510 -0.120 0.000 2.001 147 c HN 0.977 nan 8.230 nan 0.000 0.471 148 E N 1.798 121.978 120.200 -0.034 0.000 2.221 148 E HA 0.838 5.183 4.350 -0.009 0.000 0.268 148 E C -1.051 175.557 176.600 0.014 0.000 0.933 148 E CA -0.541 55.856 56.400 -0.005 0.000 0.809 148 E CB 1.523 31.246 29.700 0.038 0.000 1.190 148 E HN 0.730 nan 8.360 nan 0.000 0.406 149 I N -1.465 119.115 120.570 0.017 0.000 2.892 149 I HA 0.687 4.852 4.170 -0.009 0.000 0.306 149 I C -0.966 175.152 176.117 0.001 0.000 1.078 149 I CA -0.903 60.430 61.300 0.056 0.000 1.032 149 I CB 2.506 40.563 38.000 0.095 0.000 1.229 149 I HN 0.514 nan 8.210 nan 0.000 0.435 150 T N 1.462 116.010 114.554 -0.010 0.000 2.956 150 T HA 0.825 5.170 4.350 -0.009 0.000 0.312 150 T C -0.308 174.218 174.700 -0.290 0.000 1.151 150 T CA -0.719 61.252 62.100 -0.215 0.000 1.024 150 T CB 1.891 70.558 68.868 -0.334 0.000 1.140 150 T HN 1.317 nan 8.240 nan 0.000 0.473 151 G N 0.140 108.656 108.800 -0.474 0.000 2.356 151 G HA2 0.475 4.430 3.960 -0.009 0.000 0.294 151 G HA3 0.475 4.430 3.960 -0.009 0.000 0.294 151 G C -1.266 173.375 174.900 -0.431 0.000 1.423 151 G CA -0.753 44.117 45.100 -0.382 0.000 0.806 151 G HN 0.500 nan 8.290 nan 0.000 0.527 152 F N 1.483 121.343 119.950 -0.150 0.000 2.641 152 F HA 0.379 4.900 4.527 -0.009 0.000 0.302 152 F C 1.857 177.420 175.800 -0.395 0.000 1.098 152 F CA 0.128 57.972 58.000 -0.260 0.000 1.318 152 F CB 0.601 39.297 39.000 -0.507 0.000 1.035 152 F HN 0.638 nan 8.300 nan 0.000 0.551 153 G N 0.398 109.040 108.800 -0.264 0.000 2.712 153 G HA2 0.065 4.020 3.960 -0.009 0.000 0.258 153 G HA3 0.065 4.020 3.960 -0.009 0.000 0.258 153 G C 0.034 174.642 174.900 -0.486 0.000 1.241 153 G CA -0.669 44.081 45.100 -0.583 0.000 0.923 153 G HN 0.098 nan 8.290 nan 0.000 0.548 154 K N -0.024 120.127 120.400 -0.416 0.000 2.485 154 K HA 0.007 4.322 4.320 -0.009 0.000 0.277 154 K C 1.081 177.637 176.600 -0.072 0.000 0.990 154 K CA 0.340 56.553 56.287 -0.123 0.000 0.994 154 K CB 0.941 33.438 32.500 -0.004 0.000 0.906 154 K HN 0.599 nan 8.250 nan 0.000 0.488 155 E N 1.438 121.625 120.200 -0.023 0.000 2.318 155 E HA -0.065 4.279 4.350 -0.009 0.000 0.193 155 E C 0.053 176.648 176.600 -0.008 0.000 0.998 155 E CA 0.679 57.062 56.400 -0.030 0.000 0.859 155 E CB 0.451 30.147 29.700 -0.007 0.000 0.812 155 E HN 0.399 nan 8.360 nan 0.000 0.492 156 Q N -0.832 118.979 119.800 0.019 0.000 2.379 156 Q HA 0.268 4.603 4.340 -0.009 0.000 0.278 156 Q C 0.185 176.214 176.000 0.048 0.000 1.068 156 Q CA -0.270 55.551 55.803 0.030 0.000 0.816 156 Q CB 1.984 30.744 28.738 0.038 0.000 1.387 156 Q HN -0.114 nan 8.270 nan 0.000 0.413 157 S N 0.143 115.872 115.700 0.050 0.000 2.447 157 S HA -0.111 4.353 4.470 -0.009 0.000 0.233 157 S C 1.496 176.145 174.600 0.082 0.000 1.006 157 S CA 1.775 60.013 58.200 0.063 0.000 0.957 157 S CB -0.029 63.202 63.200 0.053 0.000 0.773 157 S HN 0.788 nan 8.310 nan 0.000 0.507 158 T N -0.543 114.058 114.554 0.079 0.000 3.100 158 T HA 0.091 4.436 4.350 -0.009 0.000 0.253 158 T C 0.108 174.890 174.700 0.136 0.000 1.118 158 T CA -0.117 62.041 62.100 0.096 0.000 1.058 158 T CB -0.170 68.745 68.868 0.078 0.000 0.953 158 T HN 0.047 nan 8.240 nan 0.000 0.515 159 D N 1.612 122.087 120.400 0.125 0.000 2.339 159 D HA 0.210 4.845 4.640 -0.009 0.000 0.245 159 D C 0.625 177.044 176.300 0.198 0.000 1.115 159 D CA -0.368 53.710 54.000 0.130 0.000 0.917 159 D CB 0.772 41.614 40.800 0.069 0.000 1.192 159 D HN 0.488 nan 8.370 nan 0.000 0.428 160 Y N -0.521 119.837 120.300 0.097 0.000 2.498 160 Y HA 0.348 4.893 4.550 -0.009 0.000 0.259 160 Y C 0.443 176.393 175.900 0.084 0.000 1.086 160 Y CA -0.479 57.675 58.100 0.090 0.000 1.287 160 Y CB -0.104 38.383 38.460 0.046 0.000 1.146 160 Y HN 0.089 nan 8.280 nan 0.000 0.523 161 L N 1.862 122.770 121.223 -0.526 0.000 2.371 161 L HA 0.227 4.562 4.340 -0.009 0.000 0.272 161 L C -0.456 176.468 176.870 0.089 0.000 1.124 161 L CA -0.544 54.107 54.840 -0.315 0.000 0.816 161 L CB 0.674 42.496 42.059 -0.396 0.000 1.129 161 L HN 0.176 nan 8.230 nan 0.000 0.448 162 Y N 2.142 122.400 120.300 -0.069 0.000 2.320 162 Y HA 0.250 4.795 4.550 -0.009 0.000 0.324 162 Y C -1.521 174.382 175.900 0.005 0.000 1.190 162 Y CA -2.445 55.648 58.100 -0.012 0.000 1.215 162 Y CB 1.176 39.631 38.460 -0.009 0.000 1.221 162 Y HN 0.397 nan 8.280 nan 0.000 0.486 163 P HA -0.057 nan 4.420 nan 0.000 0.268 163 P C -0.001 177.428 177.300 0.214 0.000 1.204 163 P CA 0.177 63.405 63.100 0.214 0.000 0.768 163 P CB 1.303 33.169 31.700 0.276 0.000 0.842 164 E N 1.827 122.098 120.200 0.118 0.000 2.150 164 E HA -0.166 4.179 4.350 -0.009 0.000 0.193 164 E C 0.886 177.588 176.600 0.169 0.000 0.985 164 E CA 1.436 57.879 56.400 0.072 0.000 0.814 164 E CB -0.015 29.679 29.700 -0.010 0.000 0.752 164 E HN 0.465 nan 8.360 nan 0.000 0.466 168 K N 3.615 123.793 120.400 -0.370 0.000 2.340 168 K HA 0.928 5.243 4.320 -0.009 0.000 0.244 168 K C -1.088 175.325 176.600 -0.311 0.000 0.973 168 K CA -0.942 55.167 56.287 -0.297 0.000 0.828 168 K CB 2.366 34.669 32.500 -0.328 0.000 1.226 168 K HN 0.640 nan 8.250 nan 0.000 0.437 169 M N -1.627 117.830 119.600 -0.238 0.000 2.618 169 M HA 0.603 5.077 4.480 -0.009 0.000 0.281 169 M C -0.663 175.552 176.300 -0.140 0.000 1.267 169 M CA -0.437 54.757 55.300 -0.177 0.000 0.845 169 M CB 2.124 34.641 32.600 -0.138 0.000 1.732 169 M HN 0.459 nan 8.290 nan 0.000 0.461 170 T N -0.043 114.454 114.554 -0.096 0.000 2.762 170 T HA 0.834 5.179 4.350 -0.009 0.000 0.301 170 T C -1.886 172.783 174.700 -0.051 0.000 1.299 170 T CA -0.570 61.484 62.100 -0.078 0.000 1.005 170 T CB 1.731 70.553 68.868 -0.077 0.000 1.377 170 T HN 0.733 nan 8.240 nan 0.000 0.504 171 V N 2.676 122.559 119.914 -0.051 0.000 2.604 171 V HA 0.818 4.933 4.120 -0.009 0.000 0.305 171 V C -0.097 175.964 176.094 -0.055 0.000 1.043 171 V CA -0.530 61.742 62.300 -0.047 0.000 0.888 171 V CB 1.431 33.228 31.823 -0.044 0.000 0.995 171 V HN 0.862 nan 8.190 nan 0.000 0.429 172 V N 1.968 121.846 119.914 -0.059 0.000 3.141 172 V HA 0.731 4.846 4.120 -0.009 0.000 0.312 172 V C -0.813 175.236 176.094 -0.074 0.000 1.157 172 V CA -1.128 61.132 62.300 -0.066 0.000 1.041 172 V CB 2.293 34.092 31.823 -0.040 0.000 1.071 172 V HN 0.756 nan 8.190 nan 0.000 0.441 173 K N 1.696 122.052 120.400 -0.073 0.000 2.207 173 K HA 0.657 4.972 4.320 -0.009 0.000 0.255 173 K C -0.954 175.630 176.600 -0.027 0.000 0.941 173 K CA -0.728 55.527 56.287 -0.053 0.000 0.825 173 K CB 2.065 34.535 32.500 -0.051 0.000 1.119 173 K HN 0.624 nan 8.250 nan 0.000 0.430 174 L N 3.876 125.094 121.223 -0.007 0.000 2.456 174 L HA 0.239 4.574 4.340 -0.009 0.000 0.272 174 L C 0.082 177.006 176.870 0.090 0.000 1.189 174 L CA 0.059 54.917 54.840 0.029 0.000 0.846 174 L CB 0.122 42.207 42.059 0.042 0.000 1.111 174 L HN 0.444 nan 8.230 nan 0.000 0.475 175 I N 1.548 122.172 120.570 0.091 0.000 2.474 175 I HA 0.180 4.345 4.170 -0.009 0.000 0.294 175 I C 0.440 176.580 176.117 0.038 0.000 1.005 175 I CA -0.441 60.895 61.300 0.059 0.000 1.113 175 I CB 2.135 40.174 38.000 0.065 0.000 1.289 175 I HN 0.686 nan 8.210 nan 0.000 0.436 176 S N 4.290 119.922 115.700 -0.112 0.000 2.573 176 S HA -0.014 4.451 4.470 -0.009 0.000 0.277 176 S C 1.249 175.829 174.600 -0.034 0.000 1.346 176 S CA -0.027 58.101 58.200 -0.120 0.000 1.034 176 S CB 0.553 63.434 63.200 -0.532 0.000 0.879 176 S HN 0.786 nan 8.310 nan 0.000 0.528 177 H N 2.008 121.060 119.070 -0.031 0.000 2.290 177 H HA -0.141 4.410 4.556 -0.008 0.000 0.298 177 H C 2.264 177.564 175.328 -0.047 0.000 1.087 177 H CA 2.176 58.221 56.048 -0.005 0.000 1.291 177 H CB -0.035 29.741 29.762 0.024 0.000 1.369 177 H HN 0.619 nan 8.280 nan 0.000 0.492 178 R N 1.017 121.438 120.500 -0.131 0.000 2.103 178 R HA -0.158 4.177 4.340 -0.009 0.000 0.242 178 R C 2.429 178.574 176.300 -0.257 0.000 1.142 178 R CA 2.013 57.995 56.100 -0.196 0.000 0.960 178 R CB -0.496 29.717 30.300 -0.145 0.000 0.858 178 R HN 0.582 nan 8.270 nan 0.000 0.439 179 E N -1.408 118.609 120.200 -0.304 0.000 2.072 179 E HA -0.155 4.189 4.350 -0.009 0.000 0.190 179 E C 1.824 178.130 176.600 -0.489 0.000 0.982 179 E CA 1.152 57.301 56.400 -0.419 0.000 0.803 179 E CB -0.230 29.204 29.700 -0.443 0.000 0.755 179 E HN 0.366 nan 8.360 nan 0.000 0.453 180 c N 1.135 119.571 118.600 -0.275 0.000 2.419 180 c HA -0.032 4.533 4.570 -0.009 0.000 0.281 180 c C 2.319 176.391 174.090 -0.030 0.000 1.336 180 c CA 0.756 57.033 56.329 -0.087 0.000 1.770 180 c CB -0.769 41.782 42.510 0.068 0.000 1.929 180 c HN 0.483 nan 8.230 nan 0.000 0.509 181 Q N -0.139 119.564 119.800 -0.162 0.000 2.444 181 Q HA 0.050 4.385 4.340 -0.009 0.000 0.206 181 Q C 0.470 176.435 176.000 -0.059 0.000 0.948 181 Q CA 0.253 55.992 55.803 -0.107 0.000 0.946 181 Q CB 0.032 28.621 28.738 -0.248 0.000 1.027 181 Q HN 0.674 nan 8.270 nan 0.000 0.513 182 Q N 0.992 120.736 119.800 -0.093 0.000 2.432 182 Q HA -0.010 4.325 4.340 -0.009 0.000 0.264 182 Q C -1.448 174.591 176.000 0.065 0.000 1.035 182 Q CA -1.096 54.686 55.803 -0.035 0.000 0.908 182 Q CB 0.178 28.855 28.738 -0.102 0.000 1.280 182 Q HN 0.078 nan 8.270 nan 0.000 0.455 183 P HA -0.130 nan 4.420 nan 0.000 0.221 183 P C 0.410 177.686 177.300 -0.040 0.000 1.150 183 P CA 1.498 64.594 63.100 -0.007 0.000 0.800 183 P CB 0.229 31.892 31.700 -0.062 0.000 0.787 184 H N -2.901 116.214 119.070 0.074 0.000 2.551 184 H HA 0.064 4.615 4.556 -0.009 0.000 0.266 184 H C 1.291 176.556 175.328 -0.105 0.000 0.964 184 H CA 0.688 56.739 56.048 0.004 0.000 1.180 184 H CB -0.189 29.569 29.762 -0.007 0.000 1.408 184 H HN 0.116 nan 8.280 nan 0.000 0.563 185 Y N -1.150 119.094 120.300 -0.093 0.000 2.976 185 Y HA -0.032 4.512 4.550 -0.009 0.000 0.214 185 Y C 0.850 176.530 175.900 -0.366 0.000 0.927 185 Y CA 0.704 58.612 58.100 -0.320 0.000 1.000 185 Y CB -0.285 38.034 38.460 -0.235 0.000 1.069 185 Y HN 0.021 nan 8.280 nan 0.000 0.462 186 Y N -0.110 120.332 120.300 0.237 0.000 2.588 186 Y HA 0.400 4.944 4.550 -0.009 0.000 0.247 186 Y C 1.080 177.064 175.900 0.140 0.000 1.157 186 Y CA -0.388 57.830 58.100 0.197 0.000 1.215 186 Y CB 0.315 38.946 38.460 0.285 0.000 1.245 186 Y HN 0.527 nan 8.280 nan 0.000 0.534 187 G N 0.566 109.482 108.800 0.192 0.000 2.574 187 G HA2 -0.340 3.615 3.960 -0.009 0.000 0.282 187 G HA3 -0.340 3.615 3.960 -0.009 0.000 0.282 187 G C 1.186 176.153 174.900 0.113 0.000 1.257 187 G CA 0.469 45.638 45.100 0.114 0.000 0.956 187 G HN 0.222 nan 8.290 nan 0.000 0.560 188 S N 0.752 116.506 115.700 0.091 0.000 2.607 188 S HA 0.086 4.551 4.470 -0.009 0.000 0.224 188 S C 1.803 176.487 174.600 0.140 0.000 0.969 188 S CA 1.427 59.685 58.200 0.097 0.000 0.927 188 S CB -0.054 63.186 63.200 0.068 0.000 0.772 188 S HN 0.558 nan 8.310 nan 0.000 0.533 189 E N 0.520 120.823 120.200 0.172 0.000 2.208 189 E HA 0.010 4.355 4.350 -0.009 0.000 0.193 189 E C 0.472 177.230 176.600 0.262 0.000 0.988 189 E CA 0.354 56.854 56.400 0.166 0.000 0.828 189 E CB 0.234 30.008 29.700 0.122 0.000 0.763 189 E HN 0.201 nan 8.360 nan 0.000 0.478 190 V N 1.871 121.991 119.914 0.344 0.000 2.439 190 V HA 0.195 4.310 4.120 -0.009 0.000 0.282 190 V C 0.075 176.398 176.094 0.382 0.000 1.039 190 V CA -0.246 62.293 62.300 0.398 0.000 0.913 190 V CB 1.368 33.422 31.823 0.384 0.000 0.983 190 V HN 0.213 nan 8.190 nan 0.000 0.460 191 T N 1.771 116.525 114.554 0.333 0.000 2.938 191 T HA 0.325 4.670 4.350 -0.009 0.000 0.285 191 T C 1.139 175.866 174.700 0.045 0.000 1.028 191 T CA 0.196 62.440 62.100 0.240 0.000 1.005 191 T CB 1.373 70.330 68.868 0.148 0.000 1.157 191 T HN 0.815 nan 8.240 nan 0.000 0.550 192 T N -1.837 112.609 114.554 -0.180 0.000 3.113 192 T HA 0.088 4.433 4.350 -0.009 0.000 0.263 192 T C 1.247 175.851 174.700 -0.159 0.000 1.143 192 T CA 0.438 62.327 62.100 -0.352 0.000 1.090 192 T CB -0.415 68.271 68.868 -0.303 0.000 0.922 192 T HN 0.673 nan 8.240 nan 0.000 0.521 193 K N 0.437 120.770 120.400 -0.113 0.000 2.458 193 K HA 0.316 4.631 4.320 -0.009 0.000 0.194 193 K C 0.227 176.872 176.600 0.076 0.000 1.024 193 K CA 0.234 56.456 56.287 -0.109 0.000 1.108 193 K CB -0.040 32.310 32.500 -0.250 0.000 0.846 193 K HN 0.472 nan 8.250 nan 0.000 0.518 194 M N 0.790 120.451 119.600 0.102 0.000 2.591 194 M HA 0.417 4.892 4.480 -0.009 0.000 0.306 194 M C -0.946 175.438 176.300 0.139 0.000 1.190 194 M CA -0.812 54.577 55.300 0.149 0.000 0.889 194 M CB 2.223 34.929 32.600 0.177 0.000 1.728 194 M HN -0.160 nan 8.290 nan 0.000 0.458 195 L N 1.036 122.347 121.223 0.147 0.000 2.365 195 L HA 0.581 4.916 4.340 -0.009 0.000 0.273 195 L C -1.165 175.812 176.870 0.177 0.000 1.000 195 L CA -0.736 54.194 54.840 0.149 0.000 0.819 195 L CB 2.183 44.314 42.059 0.121 0.000 1.284 195 L HN 0.780 nan 8.230 nan 0.000 0.418 196 c N 2.552 121.249 118.600 0.161 0.000 2.370 196 c HA 0.917 5.482 4.570 -0.009 0.000 0.354 196 c C 0.456 174.647 174.090 0.167 0.000 1.218 196 c CA -0.428 56.013 56.329 0.186 0.000 2.154 196 c CB 0.792 43.410 42.510 0.181 0.000 2.391 196 c HN 0.883 nan 8.230 nan 0.000 0.540 197 A N 1.651 124.608 122.820 0.228 0.000 2.549 197 A HA 0.999 5.313 4.320 -0.009 0.000 0.297 197 A C -0.892 176.782 177.584 0.150 0.000 1.061 197 A CA 0.078 52.182 52.037 0.113 0.000 0.690 197 A CB 1.360 20.303 19.000 -0.095 0.000 1.287 197 A HN 1.903 nan 8.150 nan 0.000 0.402 198 A N 0.711 123.556 122.820 0.042 0.000 2.566 198 A HA 0.641 4.956 4.320 -0.009 0.000 0.290 198 A C -1.706 175.769 177.584 -0.181 0.000 1.071 198 A CA -0.364 51.666 52.037 -0.011 0.000 0.658 198 A CB 0.758 19.767 19.000 0.015 0.000 1.285 198 A HN 1.037 nan 8.150 nan 0.000 0.427 199 D N 0.531 120.785 120.400 -0.245 0.000 2.351 199 D HA 0.439 5.074 4.640 -0.009 0.000 0.251 199 D C -1.579 174.303 176.300 -0.696 0.000 1.137 199 D CA -1.522 52.279 54.000 -0.332 0.000 0.879 199 D CB 1.269 41.946 40.800 -0.205 0.000 1.181 199 D HN 0.073 nan 8.370 nan 0.000 0.448 200 P HA -0.113 nan 4.420 nan 0.000 0.218 200 P C 0.701 177.578 177.300 -0.705 0.000 1.148 200 P CA 0.996 63.725 63.100 -0.619 0.000 0.822 200 P CB 0.264 31.795 31.700 -0.281 0.000 0.784 201 Q N -2.650 116.885 119.800 -0.443 0.000 2.320 201 Q HA 0.023 4.358 4.340 -0.009 0.000 0.201 201 Q C -0.025 175.911 176.000 -0.108 0.000 0.910 201 Q CA 0.006 55.683 55.803 -0.211 0.000 0.946 201 Q CB -0.504 28.187 28.738 -0.078 0.000 1.062 201 Q HN 0.392 nan 8.270 nan 0.000 0.503 202 W N 0.700 121.990 121.300 -0.016 0.000 5.538 202 W HA -0.271 4.384 4.660 -0.009 0.000 0.377 202 W C 0.907 177.414 176.519 -0.021 0.000 1.406 202 W CA 0.216 57.547 57.345 -0.023 0.000 0.940 202 W CB -1.408 28.028 29.460 -0.039 0.000 2.536 202 W HN 0.055 nan 8.180 nan 0.000 1.504 203 K N -1.186 119.258 120.400 0.073 0.000 2.380 203 K HA 0.214 4.529 4.320 -0.009 0.000 0.198 203 K C 0.846 177.457 176.600 0.019 0.000 1.070 203 K CA 0.762 57.077 56.287 0.048 0.000 1.040 203 K CB 1.199 33.705 32.500 0.011 0.000 0.903 203 K HN 0.111 nan 8.250 nan 0.000 0.549 204 T N 0.193 114.750 114.554 0.005 0.000 2.903 204 T HA 0.504 4.849 4.350 -0.009 0.000 0.299 204 T C -2.021 172.688 174.700 0.015 0.000 1.093 204 T CA -0.453 61.641 62.100 -0.009 0.000 1.002 204 T CB 1.802 70.645 68.868 -0.042 0.000 1.127 204 T HN 0.027 nan 8.240 nan 0.000 0.488 205 D N 0.187 120.597 120.400 0.016 0.000 2.755 205 D HA 0.345 4.980 4.640 -0.009 0.000 0.277 205 D C -0.648 175.675 176.300 0.038 0.000 1.261 205 D CA -0.194 53.837 54.000 0.052 0.000 0.759 205 D CB 1.436 42.285 40.800 0.083 0.000 1.279 205 D HN 0.646 nan 8.370 nan 0.000 0.420 206 S N -0.387 115.356 115.700 0.071 0.000 2.645 206 S HA 0.727 5.192 4.470 -0.009 0.000 0.266 206 S C 0.194 174.800 174.600 0.011 0.000 1.258 206 S CA -0.467 57.756 58.200 0.039 0.000 0.990 206 S CB 1.432 64.675 63.200 0.072 0.000 0.967 206 S HN 0.716 nan 8.310 nan 0.000 0.556 207 c N -0.178 118.416 118.600 -0.010 0.000 3.336 207 c HA 0.511 5.076 4.570 -0.009 0.000 0.339 207 c C -0.770 173.315 174.090 -0.008 0.000 1.468 207 c CA -0.577 55.748 56.329 -0.007 0.000 1.287 207 c CB 1.086 43.588 42.510 -0.014 0.000 1.682 207 c HN 1.102 nan 8.230 nan 0.000 0.451 208 Q N 0.655 120.466 119.800 0.018 0.000 2.283 208 Q HA 0.388 4.723 4.340 -0.009 0.000 0.301 208 Q C 1.088 177.079 176.000 -0.014 0.000 1.063 208 Q CA 1.962 57.801 55.803 0.060 0.000 0.952 208 Q CB 0.193 29.001 28.738 0.117 0.000 1.166 208 Q HN 1.722 nan 8.270 nan 0.000 0.381 209 G N 3.755 112.601 108.800 0.077 0.000 2.254 209 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.225 209 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.225 209 G C 0.362 175.336 174.900 0.123 0.000 1.003 209 G CA 0.206 45.337 45.100 0.052 0.000 0.622 209 G HN 0.748 nan 8.290 nan 0.000 0.507 210 D N 1.225 121.661 120.400 0.059 0.000 2.349 210 D HA 0.210 4.845 4.640 -0.009 0.000 0.215 210 D C 1.240 177.620 176.300 0.134 0.000 1.016 210 D CA 0.626 54.695 54.000 0.115 0.000 0.870 210 D CB 0.228 41.057 40.800 0.048 0.000 0.917 210 D HN 0.369 nan 8.370 nan 0.000 0.524 211 S N -0.527 115.233 115.700 0.101 0.000 2.558 211 S HA 0.313 4.778 4.470 -0.009 0.000 0.288 211 S C 1.593 176.192 174.600 -0.001 0.000 1.318 211 S CA 0.697 58.928 58.200 0.052 0.000 1.056 211 S CB 1.170 64.412 63.200 0.070 0.000 0.853 211 S HN 0.464 nan 8.310 nan 0.000 0.505 212 G N 1.883 110.673 108.800 -0.016 0.000 2.268 212 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.240 212 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.240 212 G C 0.451 175.421 174.900 0.117 0.000 1.010 212 G CA -0.027 45.077 45.100 0.006 0.000 0.618 212 G HN 1.126 nan 8.290 nan 0.000 0.516 213 G N 1.113 110.034 108.800 0.203 0.000 2.616 213 G HA2 0.592 4.547 3.960 -0.009 0.000 0.268 213 G HA3 0.592 4.547 3.960 -0.009 0.000 0.268 213 G C -1.876 173.207 174.900 0.306 0.000 1.213 213 G CA -0.217 45.085 45.100 0.337 0.000 0.926 213 G HN 0.374 nan 8.290 nan 0.000 0.523 214 P HA 0.201 nan 4.420 nan 0.000 0.279 214 P C -0.869 176.561 177.300 0.217 0.000 1.239 214 P CA -0.420 62.846 63.100 0.278 0.000 0.789 214 P CB 1.688 33.609 31.700 0.369 0.000 0.933 215 L N 4.789 126.081 121.223 0.115 0.000 2.295 215 L HA 0.359 4.694 4.340 -0.009 0.000 0.281 215 L C -0.988 175.843 176.870 -0.065 0.000 1.018 215 L CA -0.552 54.262 54.840 -0.043 0.000 0.841 215 L CB 1.031 42.918 42.059 -0.286 0.000 1.218 215 L HN 0.043 nan 8.230 nan 0.000 0.424 216 V N 4.802 124.688 119.914 -0.047 0.000 2.398 216 V HA 0.428 4.543 4.120 -0.009 0.000 0.286 216 V C -0.372 175.664 176.094 -0.096 0.000 1.026 216 V CA -0.405 61.828 62.300 -0.110 0.000 0.868 216 V CB 1.408 33.142 31.823 -0.149 0.000 0.982 216 V HN 0.871 nan 8.190 nan 0.000 0.443 217 c N 3.487 122.021 118.600 -0.108 0.000 2.351 217 c HA 0.534 5.099 4.570 -0.009 0.000 0.326 217 c C 0.776 174.818 174.090 -0.080 0.000 1.272 217 c CA -0.665 55.613 56.329 -0.084 0.000 1.650 217 c CB 1.270 43.733 42.510 -0.078 0.000 2.257 217 c HN 0.850 nan 8.230 nan 0.000 0.505 218 S N 2.608 118.272 115.700 -0.060 0.000 2.481 218 S HA 0.556 5.021 4.470 -0.009 0.000 0.276 218 S C -0.778 173.794 174.600 -0.046 0.000 1.247 218 S CA -0.258 57.910 58.200 -0.052 0.000 1.053 218 S CB -0.087 63.093 63.200 -0.033 0.000 0.925 218 S HN 0.584 nan 8.310 nan 0.000 0.491 219 L N 5.296 126.492 121.223 -0.046 0.000 2.409 219 L HA 0.466 4.801 4.340 -0.009 0.000 0.272 219 L C 0.257 177.109 176.870 -0.031 0.000 0.980 219 L CA 0.428 55.245 54.840 -0.038 0.000 0.826 219 L CB 1.258 43.294 42.059 -0.038 0.000 1.268 219 L HN 0.922 nan 8.230 nan 0.000 0.407 220 Q N 4.041 123.824 119.800 -0.028 0.000 2.461 220 Q HA -0.230 4.105 4.340 -0.009 0.000 0.273 220 Q C 1.031 177.019 176.000 -0.019 0.000 1.163 220 Q CA 1.070 56.860 55.803 -0.022 0.000 0.929 220 Q CB -1.598 27.129 28.738 -0.018 0.000 1.334 220 Q HN 1.341 nan 8.270 nan 0.000 0.499 221 G N -0.138 108.650 108.800 -0.021 0.000 2.175 221 G HA2 -0.363 3.592 3.960 -0.009 0.000 0.244 221 G HA3 -0.363 3.592 3.960 -0.009 0.000 0.244 221 G C -0.014 174.875 174.900 -0.019 0.000 0.982 221 G CA 0.210 45.301 45.100 -0.016 0.000 0.641 221 G HN 0.390 nan 8.290 nan 0.000 0.527 222 R N 0.507 120.990 120.500 -0.028 0.000 2.437 222 R HA 0.634 4.968 4.340 -0.009 0.000 0.310 222 R C 0.513 176.776 176.300 -0.061 0.000 0.955 222 R CA -1.057 55.020 56.100 -0.037 0.000 0.851 222 R CB 0.340 30.619 30.300 -0.035 0.000 1.161 222 R HN 0.084 nan 8.270 nan 0.000 0.446 223 M N 3.216 122.767 119.600 -0.081 0.000 2.246 223 M HA 0.121 4.596 4.480 -0.009 0.000 0.350 223 M C -0.495 175.688 176.300 -0.194 0.000 1.406 223 M CA 0.716 55.928 55.300 -0.145 0.000 1.089 223 M CB 0.981 33.467 32.600 -0.190 0.000 1.782 223 M HN 0.597 nan 8.290 nan 0.000 0.457 224 T N 3.854 118.293 114.554 -0.191 0.000 2.886 224 T HA 0.384 4.729 4.350 -0.009 0.000 0.292 224 T C -0.549 174.046 174.700 -0.175 0.000 1.012 224 T CA -0.650 61.355 62.100 -0.159 0.000 0.982 224 T CB 1.908 70.720 68.868 -0.094 0.000 1.018 224 T HN 0.532 nan 8.240 nan 0.000 0.451 225 L N 3.890 125.018 121.223 -0.158 0.000 2.448 225 L HA 0.280 4.615 4.340 -0.009 0.000 0.278 225 L C 1.375 178.217 176.870 -0.046 0.000 1.201 225 L CA 0.771 55.543 54.840 -0.114 0.000 1.036 225 L CB -0.511 41.499 42.059 -0.081 0.000 1.325 225 L HN 0.749 nan 8.230 nan 0.000 0.441 226 T N 1.997 116.519 114.554 -0.054 0.000 2.942 226 T HA 0.243 4.588 4.350 -0.009 0.000 0.265 226 T C 0.707 175.417 174.700 0.018 0.000 1.062 226 T CA 0.860 62.946 62.100 -0.023 0.000 1.139 226 T CB 0.032 68.870 68.868 -0.050 0.000 0.883 226 T HN 0.682 nan 8.240 nan 0.000 0.468 227 G N 0.040 108.852 108.800 0.021 0.000 2.708 227 G HA2 0.594 4.549 3.960 -0.009 0.000 0.289 227 G HA3 0.594 4.549 3.960 -0.009 0.000 0.289 227 G C -1.892 173.109 174.900 0.169 0.000 1.416 227 G CA -0.604 44.559 45.100 0.105 0.000 0.829 227 G HN 0.065 nan 8.290 nan 0.000 0.480 228 I N 1.092 121.805 120.570 0.240 0.000 2.466 228 I HA 0.273 4.437 4.170 -0.009 0.000 0.289 228 I C 0.467 176.729 176.117 0.243 0.000 1.026 228 I CA -0.954 60.476 61.300 0.216 0.000 1.078 228 I CB 1.430 39.496 38.000 0.110 0.000 1.249 228 I HN 0.200 nan 8.210 nan 0.000 0.429 229 V N 5.514 125.569 119.914 0.236 0.000 2.539 229 V HA -0.012 4.103 4.120 -0.009 0.000 0.300 229 V C 1.146 177.199 176.094 -0.068 0.000 1.019 229 V CA 0.836 63.119 62.300 -0.029 0.000 1.160 229 V CB 0.512 32.356 31.823 0.035 0.000 0.901 229 V HN 1.024 nan 8.190 nan 0.000 0.481 230 S N 4.816 120.394 115.700 -0.203 0.000 3.249 230 S HA 0.354 4.819 4.470 -0.009 0.000 0.237 230 S C -0.084 174.501 174.600 -0.024 0.000 1.007 230 S CA 0.026 58.229 58.200 0.006 0.000 0.811 230 S CB 0.561 63.820 63.200 0.098 0.000 0.832 230 S HN 0.890 nan 8.310 nan 0.000 0.573 231 W N 0.006 121.089 121.300 -0.361 0.000 2.959 231 W HA 0.644 5.298 4.660 -0.009 0.000 0.358 231 W C -0.665 175.684 176.519 -0.283 0.000 1.228 231 W CA -0.605 56.504 57.345 -0.393 0.000 1.183 231 W CB 0.429 29.592 29.460 -0.495 0.000 1.467 231 W HN 0.598 nan 8.180 nan 0.000 0.578 232 G N 1.224 110.128 108.800 0.173 0.000 2.442 232 G HA2 0.393 4.348 3.960 -0.009 0.000 0.296 232 G HA3 0.393 4.348 3.960 -0.009 0.000 0.296 232 G C -2.212 172.825 174.900 0.228 0.000 1.564 232 G CA -1.328 43.838 45.100 0.110 0.000 0.828 232 G HN 0.642 nan 8.290 nan 0.000 0.571 233 R N 1.007 121.702 120.500 0.326 0.000 2.248 233 R HA 0.581 4.916 4.340 -0.009 0.000 0.337 233 R C 1.106 177.484 176.300 0.131 0.000 1.085 233 R CA 1.441 57.684 56.100 0.239 0.000 0.934 233 R CB -0.115 30.373 30.300 0.314 0.000 1.034 233 R HN 2.395 nan 8.270 nan 0.000 0.465 234 G N 2.498 111.353 108.800 0.090 0.000 2.697 234 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.240 234 G HA3 -0.269 3.686 3.960 -0.009 0.000 0.240 234 G C -0.913 174.024 174.900 0.061 0.000 1.346 234 G CA -0.205 44.931 45.100 0.060 0.000 0.887 234 G HN 0.821 nan 8.290 nan 0.000 0.569 235 c N -0.154 118.476 118.600 0.050 0.000 2.396 235 c HA 0.841 5.406 4.570 -0.009 0.000 0.321 235 c C 1.147 175.275 174.090 0.062 0.000 1.233 235 c CA 0.791 57.151 56.329 0.053 0.000 1.440 235 c CB 0.342 42.876 42.510 0.041 0.000 2.110 235 c HN 2.671 nan 8.230 nan 0.000 0.473 236 A N 2.991 125.869 122.820 0.096 0.000 2.832 236 A HA -0.184 4.131 4.320 -0.009 0.000 0.280 236 A C -0.046 177.615 177.584 0.127 0.000 1.464 236 A CA 0.757 52.877 52.037 0.139 0.000 0.804 236 A CB -2.129 16.929 19.000 0.097 0.000 1.020 236 A HN 0.831 nan 8.150 nan 0.000 0.563 237 L N -0.458 120.795 121.223 0.050 0.000 2.350 237 L HA 0.333 4.668 4.340 -0.009 0.000 0.275 237 L C 0.944 177.593 176.870 -0.368 0.000 1.099 237 L CA -0.543 54.240 54.840 -0.096 0.000 0.808 237 L CB 1.102 43.092 42.059 -0.115 0.000 1.149 237 L HN 0.468 nan 8.230 nan 0.000 0.442 238 K N 2.787 122.837 120.400 -0.585 0.000 2.472 238 K HA -0.071 4.243 4.320 -0.009 0.000 0.280 238 K C -0.272 175.465 176.600 -1.439 0.000 1.028 238 K CA 0.113 55.575 56.287 -1.376 0.000 1.045 238 K CB 0.225 32.211 32.500 -0.856 0.000 0.902 238 K HN 0.630 nan 8.250 nan 0.000 0.478 239 D N 2.463 121.523 120.400 -2.233 0.000 2.945 239 D HA -0.139 4.496 4.640 -0.009 0.000 0.225 239 D C -0.987 174.543 176.300 -1.283 0.000 1.158 239 D CA 1.029 53.996 54.000 -1.722 0.000 0.805 239 D CB -0.396 39.669 40.800 -1.225 0.000 1.098 239 D HN 0.546 nan 8.370 nan 0.000 0.426 240 K N -0.014 119.858 120.400 -0.880 0.000 2.679 240 K HA 0.355 4.670 4.320 -0.009 0.000 0.188 240 K C -2.608 173.995 176.600 0.004 0.000 1.055 240 K CA -1.439 54.588 56.287 -0.433 0.000 1.006 240 K CB 1.706 34.081 32.500 -0.208 0.000 1.317 240 K HN 0.038 nan 8.250 nan 0.000 0.584 241 P HA -0.012 nan 4.420 nan 0.000 0.270 241 P C 0.521 177.956 177.300 0.225 0.000 1.223 241 P CA -0.066 63.211 63.100 0.295 0.000 0.785 241 P CB 0.634 32.522 31.700 0.315 0.000 0.923 242 G N 0.668 109.574 108.800 0.177 0.000 2.441 242 G HA2 0.388 4.343 3.960 -0.009 0.000 0.243 242 G HA3 0.388 4.343 3.960 -0.009 0.000 0.243 242 G C -0.727 174.084 174.900 -0.149 0.000 1.281 242 G CA -0.172 44.918 45.100 -0.017 0.000 0.854 242 G HN 0.345 nan 8.290 nan 0.000 0.560 243 V N 2.220 121.742 119.914 -0.654 0.000 2.555 243 V HA 0.519 4.633 4.120 -0.009 0.000 0.302 243 V C -1.013 174.640 176.094 -0.736 0.000 1.038 243 V CA -0.702 61.164 62.300 -0.724 0.000 0.887 243 V CB 1.384 32.252 31.823 -1.592 0.000 0.991 243 V HN 0.683 nan 8.190 nan 0.000 0.434 244 Y N 0.476 120.662 120.300 -0.190 0.000 2.442 244 Y HA 0.442 4.987 4.550 -0.009 0.000 0.344 244 Y C 0.746 176.657 175.900 0.018 0.000 0.976 244 Y CA -0.863 57.206 58.100 -0.050 0.000 1.040 244 Y CB 2.045 40.496 38.460 -0.014 0.000 1.228 244 Y HN 0.560 nan 8.280 nan 0.000 0.451 245 T N 3.246 117.903 114.554 0.171 0.000 2.908 245 T HA 0.024 4.369 4.350 -0.009 0.000 0.301 245 T C 0.262 175.096 174.700 0.223 0.000 1.019 245 T CA -0.134 62.070 62.100 0.174 0.000 1.152 245 T CB 0.024 68.923 68.868 0.051 0.000 0.966 245 T HN 0.443 nan 8.240 nan 0.000 0.540 246 R N 3.809 124.475 120.500 0.277 0.000 2.272 246 R HA 0.220 4.555 4.340 -0.009 0.000 0.334 246 R C 0.994 177.497 176.300 0.338 0.000 1.117 246 R CA -0.304 55.939 56.100 0.238 0.000 0.966 246 R CB -0.134 30.268 30.300 0.169 0.000 1.049 246 R HN 0.531 nan 8.270 nan 0.000 0.477 247 V N 2.849 122.914 119.914 0.252 0.000 2.469 247 V HA -0.295 3.820 4.120 -0.009 0.000 0.251 247 V C 2.165 178.404 176.094 0.241 0.000 1.064 247 V CA 2.326 64.786 62.300 0.267 0.000 1.066 247 V CB -0.360 31.549 31.823 0.143 0.000 0.667 247 V HN 0.913 nan 8.190 nan 0.000 0.461 248 S N -0.221 115.560 115.700 0.135 0.000 2.419 248 S HA -0.297 4.168 4.470 -0.009 0.000 0.233 248 S C 1.867 176.462 174.600 -0.009 0.000 1.016 248 S CA 1.690 59.913 58.200 0.038 0.000 0.974 248 S CB -0.733 62.462 63.200 -0.009 0.000 0.786 248 S HN 0.823 nan 8.310 nan 0.000 0.492 249 H N 0.549 119.573 119.070 -0.076 0.000 2.457 249 H HA 0.147 4.700 4.556 -0.006 0.000 0.294 249 H C 0.904 176.028 175.328 -0.339 0.000 1.064 249 H CA 1.293 57.170 56.048 -0.285 0.000 1.330 249 H CB -0.306 29.154 29.762 -0.502 0.000 1.395 249 H HN 0.511 nan 8.280 nan 0.000 0.541 250 F N -0.149 119.833 119.950 0.054 0.000 2.732 250 F HA 0.136 4.657 4.527 -0.010 0.000 0.303 250 F C 1.523 177.394 175.800 0.119 0.000 1.110 250 F CA -0.182 57.881 58.000 0.105 0.000 1.355 250 F CB 0.176 39.272 39.000 0.159 0.000 1.081 250 F HN 0.126 nan 8.300 nan 0.000 0.565 251 L N 0.610 121.903 121.223 0.117 0.000 2.043 251 L HA -0.195 4.140 4.340 -0.009 0.000 0.212 251 L C -0.301 176.605 176.870 0.060 0.000 1.075 251 L CA 1.598 56.478 54.840 0.065 0.000 0.752 251 L CB -1.862 40.177 42.059 -0.034 0.000 0.891 251 L HN 0.109 nan 8.230 nan 0.000 0.432 252 P HA -0.200 nan 4.420 nan 0.000 0.216 252 P C 1.239 178.619 177.300 0.133 0.000 1.153 252 P CA 1.156 64.278 63.100 0.036 0.000 0.844 252 P CB -0.107 31.592 31.700 -0.003 0.000 0.787 253 W N 0.550 121.899 121.300 0.082 0.000 2.355 253 W HA -0.139 4.518 4.660 -0.006 0.000 0.309 253 W C 1.964 178.583 176.519 0.168 0.000 1.206 253 W CA 1.361 58.824 57.345 0.196 0.000 1.284 253 W CB -0.776 28.879 29.460 0.324 0.000 1.145 253 W HN -0.222 nan 8.180 nan 0.000 0.502 254 I N 0.390 121.169 120.570 0.349 0.000 2.226 254 I HA -0.307 3.858 4.170 -0.009 0.000 0.245 254 I C 2.744 178.752 176.117 -0.182 0.000 1.100 254 I CA 1.805 63.135 61.300 0.050 0.000 1.374 254 I CB -0.713 37.372 38.000 0.141 0.000 1.057 254 I HN 0.006 nan 8.210 nan 0.000 0.413 255 R N 0.525 120.956 120.500 -0.115 0.000 2.073 255 R HA -0.170 4.165 4.340 -0.009 0.000 0.229 255 R C 2.458 178.619 176.300 -0.232 0.000 1.120 255 R CA 1.816 57.816 56.100 -0.168 0.000 0.967 255 R CB -0.304 29.937 30.300 -0.099 0.000 0.862 255 R HN 0.260 nan 8.270 nan 0.000 0.436 256 S N -0.190 115.370 115.700 -0.233 0.000 2.399 256 S HA -0.145 4.320 4.470 -0.009 0.000 0.231 256 S C 1.515 175.793 174.600 -0.538 0.000 1.022 256 S CA 0.923 58.921 58.200 -0.336 0.000 0.983 256 S CB -0.280 62.736 63.200 -0.307 0.000 0.803 256 S HN 0.547 nan 8.310 nan 0.000 0.480 257 H N 0.751 119.477 119.070 -0.573 0.000 2.539 257 H HA 0.202 4.754 4.556 -0.006 0.000 0.269 257 H C 0.981 175.879 175.328 -0.717 0.000 0.980 257 H CA 0.983 56.632 56.048 -0.665 0.000 1.152 257 H CB 0.115 29.247 29.762 -1.050 0.000 1.407 257 H HN 0.598 nan 8.280 nan 0.000 0.564 258 T N 0.000 114.161 114.554 -0.655 0.000 3.816 258 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 258 T CA 0.000 61.557 62.100 -0.905 0.000 1.349 258 T CB 0.000 68.203 68.868 -1.109 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658