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 3kz2_1_A DATA FIRST_RESID 4 DATA SEQUENCE VVNXQSTQEE LANRFRALVE ANEILQIPGA HDAXAALVAR NTGFLALYLS DATA SEQUENCE GAAYTASKGL PDLGIVTSTE VAERARDLVR ATDLPVLVDI DTGFGGVLNV DATA SEQUENCE ARTAVEXVEA KVAAVQIEDQ QLPKKCXXXN GKKLVTTEEL VQKIKAIKEV DATA SEQUENCE APSLYIVART DARGVEGLDE AIERANAYVK AGADAIFPEA LQSEEEFRLF DATA SEQUENCE NSKVNAPLLA NXTEFGKTPY YSAEEFANXG FQXVIYPVTS LRVAAKAYEN DATA SEQUENCE VFTLIKETGS QKDALSNXQT RSELYETISY HDFEELDTGI AKT 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.957 176.094 -0.228 0.000 1.182 4 V CA 0.000 62.242 62.300 -0.098 0.000 1.235 4 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 5 V N 3.380 123.088 119.914 -0.343 0.000 2.318 5 V HA 0.545 4.665 4.120 -0.000 0.000 0.271 5 V C 0.712 176.697 176.094 -0.182 0.000 1.030 5 V CA -0.251 61.854 62.300 -0.325 0.000 0.844 5 V CB 0.407 31.950 31.823 -0.467 0.000 1.015 5 V HN 0.657 nan 8.190 nan 0.000 0.460 9 S N 2.047 117.748 115.700 0.001 0.000 2.537 9 S HA 0.092 4.562 4.470 -0.000 0.000 0.280 9 S C 0.142 174.745 174.600 0.005 0.000 1.335 9 S CA 0.694 58.897 58.200 0.005 0.000 1.025 9 S CB 0.171 63.379 63.200 0.012 0.000 0.836 9 S HN 0.435 nan 8.310 nan 0.000 0.523 10 T N 0.428 114.986 114.554 0.007 0.000 2.852 10 T HA 0.264 4.613 4.350 -0.000 0.000 0.281 10 T C 1.171 175.876 174.700 0.008 0.000 0.993 10 T CA -0.785 61.318 62.100 0.006 0.000 0.933 10 T CB 0.426 69.298 68.868 0.006 0.000 1.187 10 T HN 0.506 nan 8.240 nan 0.000 0.559 11 Q N 0.288 120.091 119.800 0.006 0.000 2.016 11 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 11 Q C 2.124 178.134 176.000 0.017 0.000 0.978 11 Q CA 1.923 57.729 55.803 0.005 0.000 0.833 11 Q CB -0.385 28.352 28.738 -0.000 0.000 0.895 11 Q HN 0.923 nan 8.270 nan 0.000 0.427 12 E N 0.031 120.244 120.200 0.021 0.000 2.204 12 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 12 E C 1.674 178.297 176.600 0.038 0.000 0.989 12 E CA 0.914 57.334 56.400 0.033 0.000 0.824 12 E CB 0.111 29.829 29.700 0.030 0.000 0.756 12 E HN 0.373 nan 8.360 nan 0.000 0.477 13 E N -0.087 120.131 120.200 0.030 0.000 2.150 13 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 13 E C 1.982 178.605 176.600 0.039 0.000 0.985 13 E CA 0.708 57.127 56.400 0.031 0.000 0.814 13 E CB 0.137 29.850 29.700 0.021 0.000 0.752 13 E HN 0.315 nan 8.360 nan 0.000 0.466 14 L N -0.194 121.051 121.223 0.037 0.000 2.131 14 L HA -0.034 4.305 4.340 -0.000 0.000 0.206 14 L C 2.426 179.338 176.870 0.069 0.000 1.087 14 L CA 0.753 55.621 54.840 0.046 0.000 0.767 14 L CB -0.237 41.837 42.059 0.025 0.000 0.917 14 L HN 0.140 nan 8.230 nan 0.000 0.441 15 A N 0.338 123.194 122.820 0.059 0.000 1.873 15 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 15 A C 1.967 179.628 177.584 0.129 0.000 1.186 15 A CA 1.924 54.013 52.037 0.085 0.000 0.616 15 A CB -0.805 18.243 19.000 0.080 0.000 0.823 15 A HN 0.479 nan 8.150 nan 0.000 0.442 16 N N -1.155 117.603 118.700 0.097 0.000 2.289 16 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 16 N C 1.965 177.517 175.510 0.070 0.000 1.016 16 N CA 0.608 53.710 53.050 0.087 0.000 0.872 16 N CB -0.101 38.424 38.487 0.062 0.000 0.973 16 N HN 0.394 nan 8.380 nan 0.000 0.433 17 R N -0.071 120.473 120.500 0.072 0.000 2.153 17 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 17 R C 1.656 177.982 176.300 0.044 0.000 1.072 17 R CA 0.598 56.729 56.100 0.051 0.000 0.990 17 R CB -0.078 30.255 30.300 0.055 0.000 0.889 17 R HN 0.220 nan 8.270 nan 0.000 0.452 18 F N 1.118 121.015 119.950 -0.088 0.000 2.187 18 F HA -0.060 4.467 4.527 -0.000 0.000 0.295 18 F C 2.562 178.211 175.800 -0.252 0.000 1.091 18 F CA 1.228 59.123 58.000 -0.176 0.000 1.308 18 F CB -0.085 38.771 39.000 -0.240 0.000 1.030 18 F HN -0.152 nan 8.300 nan 0.000 0.487 19 R N 0.458 120.920 120.500 -0.064 0.000 2.073 19 R HA -0.150 4.189 4.340 -0.000 0.000 0.234 19 R C 2.251 178.500 176.300 -0.085 0.000 1.134 19 R CA 1.417 57.477 56.100 -0.066 0.000 0.952 19 R CB -0.692 29.701 30.300 0.155 0.000 0.850 19 R HN 0.326 nan 8.270 nan 0.000 0.433 20 A N 0.629 123.417 122.820 -0.054 0.000 2.125 20 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 20 A C 2.065 179.593 177.584 -0.093 0.000 1.156 20 A CA 0.910 52.919 52.037 -0.046 0.000 0.671 20 A CB -0.285 18.703 19.000 -0.020 0.000 0.794 20 A HN 0.366 nan 8.150 nan 0.000 0.459 21 L N -1.176 119.939 121.223 -0.181 0.000 2.162 21 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 21 L C 2.426 179.161 176.870 -0.224 0.000 1.086 21 L CA 0.579 55.293 54.840 -0.210 0.000 0.778 21 L CB -0.171 41.711 42.059 -0.295 0.000 0.928 21 L HN 0.236 nan 8.230 nan 0.000 0.446 22 V N -0.323 119.409 119.914 -0.304 0.000 2.379 22 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 22 V C 2.225 178.276 176.094 -0.070 0.000 1.044 22 V CA 1.619 63.799 62.300 -0.199 0.000 1.036 22 V CB -0.386 31.319 31.823 -0.197 0.000 0.664 22 V HN 0.425 nan 8.190 nan 0.000 0.453 23 E N 0.454 120.627 120.200 -0.045 0.000 2.204 23 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 23 E C 1.263 177.855 176.600 -0.013 0.000 0.990 23 E CA 0.633 57.031 56.400 -0.003 0.000 0.821 23 E CB -0.189 29.518 29.700 0.012 0.000 0.750 23 E HN 0.647 nan 8.360 nan 0.000 0.477 24 A N 1.308 124.107 122.820 -0.035 0.000 2.504 24 A HA -0.095 4.224 4.320 -0.000 0.000 0.242 24 A C 0.750 178.326 177.584 -0.013 0.000 1.100 24 A CA 0.116 52.137 52.037 -0.026 0.000 0.786 24 A CB 0.134 19.110 19.000 -0.040 0.000 1.050 24 A HN 0.112 nan 8.150 nan 0.000 0.512 25 N N 0.025 118.721 118.700 -0.006 0.000 2.058 25 N HA -0.059 4.681 4.740 -0.000 0.000 0.191 25 N C 0.285 175.799 175.510 0.007 0.000 1.037 25 N CA 1.778 54.830 53.050 0.003 0.000 0.848 25 N CB -0.303 38.186 38.487 0.004 0.000 1.021 25 N HN 0.858 nan 8.380 nan 0.000 0.422 26 E N 0.469 120.670 120.200 0.002 0.000 2.343 26 E HA 0.241 4.590 4.350 -0.000 0.000 0.269 26 E C -0.335 176.271 176.600 0.010 0.000 1.047 26 E CA -0.658 55.749 56.400 0.011 0.000 0.874 26 E CB 1.356 31.061 29.700 0.009 0.000 1.033 26 E HN 0.138 nan 8.360 nan 0.000 0.409 27 I N 2.421 123.008 120.570 0.030 0.000 2.683 27 I HA -0.072 4.098 4.170 -0.000 0.000 0.286 27 I C -0.526 175.601 176.117 0.016 0.000 1.175 27 I CA -0.298 61.020 61.300 0.030 0.000 1.429 27 I CB 0.411 38.449 38.000 0.064 0.000 1.371 27 I HN 0.508 nan 8.210 nan 0.000 0.569 28 L N 8.569 129.779 121.223 -0.021 0.000 2.342 28 L HA 0.242 4.582 4.340 -0.000 0.000 0.285 28 L C -0.240 176.639 176.870 0.015 0.000 1.095 28 L CA 0.339 55.159 54.840 -0.033 0.000 0.843 28 L CB 0.322 42.295 42.059 -0.142 0.000 1.201 28 L HN 0.584 nan 8.230 nan 0.000 0.445 29 Q N 5.815 125.690 119.800 0.124 0.000 2.293 29 Q HA 0.378 4.718 4.340 -0.000 0.000 0.263 29 Q C -0.932 175.173 176.000 0.175 0.000 1.002 29 Q CA 0.318 56.263 55.803 0.238 0.000 0.910 29 Q CB 1.108 30.121 28.738 0.458 0.000 1.185 29 Q HN 0.646 nan 8.270 nan 0.000 0.401 30 I N 5.914 126.530 120.570 0.077 0.000 2.466 30 I HA 0.313 4.482 4.170 -0.000 0.000 0.279 30 I C -2.390 173.710 176.117 -0.028 0.000 1.033 30 I CA -2.371 58.935 61.300 0.010 0.000 1.123 30 I CB 1.532 39.555 38.000 0.039 0.000 1.237 30 I HN 0.330 nan 8.210 nan 0.000 0.460 31 P HA 0.247 nan 4.420 nan 0.000 0.290 31 P C 0.124 177.421 177.300 -0.006 0.000 1.276 31 P CA -0.188 62.797 63.100 -0.191 0.000 0.808 31 P CB 1.344 32.681 31.700 -0.606 0.000 0.966 32 G N 2.039 110.891 108.800 0.086 0.000 2.432 32 G HA2 0.491 4.450 3.960 -0.000 0.000 0.257 32 G HA3 0.491 4.450 3.960 -0.000 0.000 0.257 32 G C -0.719 174.262 174.900 0.135 0.000 1.238 32 G CA -0.426 44.818 45.100 0.240 0.000 0.838 32 G HN 0.590 nan 8.290 nan 0.000 0.547 33 A N 2.567 125.457 122.820 0.117 0.000 2.466 33 A HA 0.496 4.816 4.320 -0.000 0.000 0.291 33 A C 0.803 178.405 177.584 0.031 0.000 1.234 33 A CA -0.615 51.438 52.037 0.026 0.000 0.752 33 A CB 0.315 19.305 19.000 -0.016 0.000 1.153 33 A HN 0.955 nan 8.150 nan 0.000 0.458 34 H N 1.221 120.353 119.070 0.104 0.000 2.491 34 H HA -0.037 4.519 4.556 -0.001 0.000 0.290 34 H C -0.152 175.262 175.328 0.143 0.000 1.050 34 H CA 1.371 57.502 56.048 0.138 0.000 1.309 34 H CB 0.203 30.048 29.762 0.138 0.000 1.392 34 H HN 0.648 nan 8.280 nan 0.000 0.554 35 D N 0.193 120.457 120.400 -0.226 0.000 2.592 35 D HA 0.527 5.167 4.640 -0.000 0.000 0.263 35 D C -0.243 176.012 176.300 -0.074 0.000 1.132 35 D CA -0.489 53.467 54.000 -0.073 0.000 0.996 35 D CB 1.255 42.031 40.800 -0.039 0.000 1.442 35 D HN 0.235 nan 8.370 nan 0.000 0.486 39 A N 0.259 123.058 122.820 -0.036 0.000 2.084 39 A HA 0.038 4.358 4.320 -0.000 0.000 0.221 39 A C 1.969 179.571 177.584 0.030 0.000 1.161 39 A CA 1.757 53.795 52.037 0.002 0.000 0.653 39 A CB -0.636 18.366 19.000 0.002 0.000 0.802 39 A HN 0.581 nan 8.150 nan 0.000 0.457 40 L N -0.855 120.386 121.223 0.030 0.000 2.102 40 L HA -0.087 4.253 4.340 -0.000 0.000 0.202 40 L C 2.468 179.373 176.870 0.058 0.000 1.076 40 L CA 0.881 55.750 54.840 0.048 0.000 0.761 40 L CB -0.368 41.721 42.059 0.050 0.000 0.921 40 L HN 0.273 nan 8.230 nan 0.000 0.444 41 V N -0.135 119.810 119.914 0.052 0.000 2.392 41 V HA -0.276 3.843 4.120 -0.000 0.000 0.249 41 V C 2.735 178.886 176.094 0.095 0.000 1.059 41 V CA 1.643 63.980 62.300 0.061 0.000 1.051 41 V CB -1.398 30.453 31.823 0.048 0.000 0.658 41 V HN 0.444 nan 8.190 nan 0.000 0.455 42 A N 1.402 124.284 122.820 0.103 0.000 1.865 42 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 42 A C 2.389 180.107 177.584 0.224 0.000 1.191 42 A CA 2.457 54.607 52.037 0.188 0.000 0.623 42 A CB -0.577 18.478 19.000 0.092 0.000 0.826 42 A HN 0.560 nan 8.150 nan 0.000 0.444 43 R N 0.477 121.057 120.500 0.135 0.000 2.081 43 R HA -0.118 4.221 4.340 -0.000 0.000 0.235 43 R C 1.418 177.764 176.300 0.076 0.000 1.131 43 R CA 2.225 58.390 56.100 0.108 0.000 0.960 43 R CB -0.709 29.637 30.300 0.077 0.000 0.856 43 R HN 0.503 nan 8.270 nan 0.000 0.436 44 N N -0.579 118.161 118.700 0.068 0.000 2.381 44 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 44 N C 1.016 176.540 175.510 0.024 0.000 1.025 44 N CA 1.660 54.736 53.050 0.043 0.000 0.888 44 N CB -0.265 38.250 38.487 0.047 0.000 0.965 44 N HN 0.302 nan 8.380 nan 0.000 0.438 45 T N -1.276 113.305 114.554 0.045 0.000 3.055 45 T HA 0.200 4.550 4.350 -0.000 0.000 0.265 45 T C 1.411 176.021 174.700 -0.149 0.000 1.111 45 T CA 1.027 63.120 62.100 -0.013 0.000 1.118 45 T CB 0.076 68.993 68.868 0.081 0.000 0.909 45 T HN 0.461 nan 8.240 nan 0.000 0.501 46 G N 0.584 109.326 108.800 -0.097 0.000 2.255 46 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.196 46 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.196 46 G C 0.073 174.884 174.900 -0.147 0.000 0.998 46 G CA -0.799 44.209 45.100 -0.153 0.000 0.656 46 G HN 0.407 nan 8.290 nan 0.000 0.490 47 F N 0.696 120.643 119.950 -0.004 0.000 2.589 47 F HA 0.456 4.982 4.527 -0.001 0.000 0.352 47 F C 1.864 177.671 175.800 0.011 0.000 1.168 47 F CA 0.710 58.712 58.000 0.003 0.000 1.353 47 F CB 0.574 39.578 39.000 0.008 0.000 1.116 47 F HN -0.012 nan 8.300 nan 0.000 0.608 48 L N 1.354 122.710 121.223 0.220 0.000 2.731 48 L HA 0.455 4.795 4.340 -0.000 0.000 0.240 48 L C 0.380 177.321 176.870 0.120 0.000 1.120 48 L CA -0.025 54.884 54.840 0.115 0.000 0.913 48 L CB -0.109 41.982 42.059 0.054 0.000 1.213 48 L HN 0.614 nan 8.230 nan 0.000 0.515 49 A N 0.397 123.312 122.820 0.157 0.000 2.539 49 A HA 0.751 5.071 4.320 -0.000 0.000 0.296 49 A C -1.320 176.354 177.584 0.149 0.000 1.073 49 A CA -0.334 51.805 52.037 0.170 0.000 0.700 49 A CB 2.215 21.324 19.000 0.182 0.000 1.296 49 A HN -0.049 nan 8.150 nan 0.000 0.405 50 L N 0.700 122.011 121.223 0.148 0.000 2.323 50 L HA 0.633 4.973 4.340 -0.000 0.000 0.265 50 L C -1.503 175.460 176.870 0.155 0.000 1.012 50 L CA -0.555 54.349 54.840 0.107 0.000 0.820 50 L CB 2.112 44.209 42.059 0.064 0.000 1.334 50 L HN 0.899 nan 8.230 nan 0.000 0.427 51 Y N 2.035 122.336 120.300 0.002 0.000 2.386 51 Y HA 0.455 5.005 4.550 -0.001 0.000 0.334 51 Y C -1.261 174.648 175.900 0.014 0.000 1.002 51 Y CA -0.791 57.311 58.100 0.005 0.000 1.068 51 Y CB 1.866 40.324 38.460 -0.003 0.000 1.203 51 Y HN 0.399 nan 8.280 nan 0.000 0.443 52 L N 6.708 127.631 121.223 -0.499 0.000 2.276 52 L HA 0.576 4.915 4.340 -0.000 0.000 0.286 52 L C -0.651 175.963 176.870 -0.427 0.000 1.024 52 L CA -0.137 54.525 54.840 -0.297 0.000 0.826 52 L CB 1.044 42.979 42.059 -0.207 0.000 1.211 52 L HN 0.621 nan 8.230 nan 0.000 0.422 53 S N 2.566 118.287 115.700 0.034 0.000 2.489 53 S HA 0.552 5.022 4.470 -0.000 0.000 0.291 53 S C 1.149 175.863 174.600 0.190 0.000 1.151 53 S CA -0.130 58.207 58.200 0.229 0.000 1.082 53 S CB 1.567 65.085 63.200 0.529 0.000 1.019 53 S HN 0.822 nan 8.310 nan 0.000 0.492 54 G N 2.108 111.006 108.800 0.164 0.000 2.471 54 G HA2 0.060 4.020 3.960 -0.000 0.000 0.219 54 G HA3 0.060 4.020 3.960 -0.000 0.000 0.219 54 G C 1.355 176.376 174.900 0.201 0.000 1.125 54 G CA 0.605 45.826 45.100 0.201 0.000 0.775 54 G HN 1.083 nan 8.290 nan 0.000 0.548 55 A N 0.933 123.854 122.820 0.169 0.000 1.929 55 A HA 0.398 4.718 4.320 -0.000 0.000 0.216 55 A C 2.730 180.385 177.584 0.118 0.000 1.176 55 A CA 1.956 54.070 52.037 0.129 0.000 0.628 55 A CB -0.523 18.548 19.000 0.117 0.000 0.816 55 A HN 0.605 nan 8.150 nan 0.000 0.444 56 A N -1.680 121.233 122.820 0.155 0.000 1.898 56 A HA 0.030 4.349 4.320 -0.000 0.000 0.214 56 A C 2.111 179.779 177.584 0.140 0.000 1.183 56 A CA 1.389 53.498 52.037 0.120 0.000 0.622 56 A CB -0.780 18.329 19.000 0.181 0.000 0.824 56 A HN 0.655 nan 8.150 nan 0.000 0.444 57 Y N 2.284 122.643 120.300 0.098 0.000 2.224 57 Y HA -0.242 4.307 4.550 -0.000 0.000 0.289 57 Y C 2.767 178.709 175.900 0.070 0.000 1.146 57 Y CA 2.392 60.551 58.100 0.097 0.000 1.182 57 Y CB -0.707 37.806 38.460 0.089 0.000 0.983 57 Y HN 0.453 nan 8.280 nan 0.000 0.524 58 T N -1.483 113.080 114.554 0.015 0.000 2.701 58 T HA -0.164 4.185 4.350 -0.000 0.000 0.263 58 T C 2.184 176.828 174.700 -0.093 0.000 1.040 58 T CA 1.406 63.463 62.100 -0.073 0.000 1.147 58 T CB -1.251 67.642 68.868 0.042 0.000 0.865 58 T HN 0.339 nan 8.240 nan 0.000 0.426 59 A N 1.448 124.243 122.820 -0.042 0.000 1.908 59 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 59 A C 2.699 180.238 177.584 -0.076 0.000 1.181 59 A CA 2.199 54.207 52.037 -0.048 0.000 0.627 59 A CB -1.467 17.511 19.000 -0.038 0.000 0.818 59 A HN 0.517 nan 8.150 nan 0.000 0.445 60 S N -0.392 115.246 115.700 -0.104 0.000 2.390 60 S HA -0.239 4.230 4.470 -0.000 0.000 0.234 60 S C 1.798 176.344 174.600 -0.090 0.000 1.063 60 S CA 2.054 60.204 58.200 -0.083 0.000 1.108 60 S CB -0.294 62.895 63.200 -0.019 0.000 0.975 60 S HN 0.643 nan 8.310 nan 0.000 0.442 61 K N -0.169 120.113 120.400 -0.196 0.000 2.444 61 K HA 0.185 4.504 4.320 -0.000 0.000 0.193 61 K C 1.112 177.654 176.600 -0.097 0.000 1.024 61 K CA 0.573 56.753 56.287 -0.178 0.000 1.077 61 K CB 0.110 32.422 32.500 -0.313 0.000 0.833 61 K HN 0.545 nan 8.250 nan 0.000 0.517 62 G N 1.668 110.426 108.800 -0.069 0.000 2.136 62 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 62 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 62 G C 0.038 174.919 174.900 -0.031 0.000 0.989 62 G CA 0.035 45.115 45.100 -0.033 0.000 0.682 62 G HN 0.160 nan 8.290 nan 0.000 0.522 63 L N 0.416 121.612 121.223 -0.045 0.000 2.335 63 L HA 0.730 5.070 4.340 -0.000 0.000 0.268 63 L C -1.878 174.988 176.870 -0.008 0.000 1.016 63 L CA -2.424 52.402 54.840 -0.024 0.000 0.805 63 L CB 1.848 43.892 42.059 -0.025 0.000 1.311 63 L HN -0.036 nan 8.230 nan 0.000 0.456 64 P HA 0.159 nan 4.420 nan 0.000 0.295 64 P C -1.500 175.819 177.300 0.032 0.000 1.319 64 P CA -0.554 62.556 63.100 0.017 0.000 0.940 64 P CB 1.366 33.075 31.700 0.015 0.000 1.192 65 D N 1.760 122.183 120.400 0.037 0.000 2.482 65 D HA 0.094 4.734 4.640 -0.000 0.000 0.244 65 D C 0.324 176.646 176.300 0.037 0.000 1.242 65 D CA 0.495 54.524 54.000 0.048 0.000 1.097 65 D CB -0.759 40.071 40.800 0.050 0.000 1.109 65 D HN 0.258 nan 8.370 nan 0.000 0.510 66 L N 0.944 122.191 121.223 0.041 0.000 3.515 66 L HA 0.226 4.565 4.340 -0.000 0.000 0.322 66 L C 1.209 178.102 176.870 0.038 0.000 1.225 66 L CA 0.057 54.916 54.840 0.030 0.000 1.104 66 L CB 0.643 42.718 42.059 0.027 0.000 1.506 66 L HN 0.496 nan 8.230 nan 0.000 0.624 67 G N 1.842 110.677 108.800 0.059 0.000 2.171 67 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.238 67 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.238 67 G C 0.510 175.475 174.900 0.108 0.000 1.039 67 G CA 0.382 45.528 45.100 0.077 0.000 0.759 67 G HN 0.470 nan 8.290 nan 0.000 0.501 68 I N -1.508 119.124 120.570 0.103 0.000 3.891 68 I HA 0.420 4.590 4.170 -0.000 0.000 0.331 68 I C 0.895 177.080 176.117 0.112 0.000 1.406 68 I CA -0.403 60.952 61.300 0.091 0.000 1.139 68 I CB -0.015 38.020 38.000 0.058 0.000 1.056 68 I HN 0.181 nan 8.210 nan 0.000 0.399 69 V N -0.601 119.418 119.914 0.175 0.000 2.617 69 V HA 0.632 4.751 4.120 -0.000 0.000 0.298 69 V C 0.643 176.826 176.094 0.149 0.000 1.048 69 V CA -0.267 62.148 62.300 0.192 0.000 0.964 69 V CB 1.240 33.244 31.823 0.302 0.000 1.004 69 V HN 0.378 nan 8.190 nan 0.000 0.466 70 T N 0.307 114.867 114.554 0.009 0.000 2.874 70 T HA 0.304 4.654 4.350 -0.000 0.000 0.281 70 T C 1.196 175.566 174.700 -0.551 0.000 0.994 70 T CA 0.405 62.389 62.100 -0.193 0.000 1.015 70 T CB 1.395 70.186 68.868 -0.129 0.000 1.028 70 T HN 0.920 nan 8.240 nan 0.000 0.523 71 S N 0.420 115.561 115.700 -0.932 0.000 2.383 71 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 71 S C 2.029 176.338 174.600 -0.484 0.000 1.026 71 S CA 1.789 59.316 58.200 -1.123 0.000 0.981 71 S CB -1.214 61.459 63.200 -0.879 0.000 0.818 71 S HN 0.869 nan 8.310 nan 0.000 0.472 72 T N 1.766 116.135 114.554 -0.308 0.000 2.684 72 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 72 T C 1.650 176.256 174.700 -0.157 0.000 1.036 72 T CA 1.499 63.490 62.100 -0.181 0.000 1.148 72 T CB -0.511 68.286 68.868 -0.118 0.000 0.863 72 T HN 0.512 nan 8.240 nan 0.000 0.436 73 E N 0.187 120.306 120.200 -0.135 0.000 2.086 73 E HA -0.193 4.157 4.350 -0.000 0.000 0.205 73 E C 2.254 178.724 176.600 -0.216 0.000 1.027 73 E CA 1.661 58.031 56.400 -0.050 0.000 0.830 73 E CB -0.241 29.503 29.700 0.075 0.000 0.751 73 E HN 0.281 nan 8.360 nan 0.000 0.456 74 V N 0.639 120.357 119.914 -0.327 0.000 2.358 74 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 74 V C 2.276 178.189 176.094 -0.303 0.000 1.047 74 V CA 1.670 63.706 62.300 -0.440 0.000 1.035 74 V CB -0.722 30.949 31.823 -0.253 0.000 0.658 74 V HN 0.373 nan 8.190 nan 0.000 0.452 75 A N -0.295 122.396 122.820 -0.215 0.000 2.024 75 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 75 A C 2.180 179.689 177.584 -0.124 0.000 1.164 75 A CA 1.608 53.556 52.037 -0.149 0.000 0.643 75 A CB -0.338 18.588 19.000 -0.123 0.000 0.806 75 A HN 0.560 nan 8.150 nan 0.000 0.451 76 E N -0.310 119.814 120.200 -0.125 0.000 2.028 76 E HA -0.180 4.169 4.350 -0.000 0.000 0.191 76 E C 2.155 178.713 176.600 -0.069 0.000 0.988 76 E CA 1.394 57.751 56.400 -0.073 0.000 0.799 76 E CB -0.407 29.272 29.700 -0.034 0.000 0.755 76 E HN 0.533 nan 8.360 nan 0.000 0.447 77 R N 1.249 121.676 120.500 -0.121 0.000 2.152 77 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 77 R C 1.967 178.213 176.300 -0.090 0.000 1.117 77 R CA 1.375 57.424 56.100 -0.084 0.000 0.981 77 R CB -0.587 29.615 30.300 -0.162 0.000 0.870 77 R HN 0.149 nan 8.270 nan 0.000 0.451 78 A N -0.168 122.573 122.820 -0.131 0.000 2.014 78 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 78 A C 2.158 179.703 177.584 -0.066 0.000 1.163 78 A CA 1.237 53.211 52.037 -0.105 0.000 0.652 78 A CB -0.414 18.511 19.000 -0.125 0.000 0.808 78 A HN 0.352 nan 8.150 nan 0.000 0.449 79 R N -0.010 120.456 120.500 -0.057 0.000 2.073 79 R HA -0.113 4.226 4.340 -0.000 0.000 0.229 79 R C 1.246 177.537 176.300 -0.015 0.000 1.120 79 R CA 1.601 57.681 56.100 -0.034 0.000 0.967 79 R CB -0.253 30.028 30.300 -0.032 0.000 0.862 79 R HN 0.374 nan 8.270 nan 0.000 0.436 80 D N 0.293 120.687 120.400 -0.009 0.000 2.190 80 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 80 D C 1.560 177.864 176.300 0.007 0.000 0.992 80 D CA 1.007 55.012 54.000 0.008 0.000 0.854 80 D CB 0.020 40.832 40.800 0.019 0.000 0.936 80 D HN 0.200 nan 8.370 nan 0.000 0.462 81 L N -0.382 120.837 121.223 -0.005 0.000 2.249 81 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 81 L C 2.244 179.115 176.870 0.003 0.000 1.090 81 L CA 0.576 55.414 54.840 -0.003 0.000 0.802 81 L CB 0.047 42.096 42.059 -0.017 0.000 0.947 81 L HN -0.096 nan 8.230 nan 0.000 0.453 82 V N -1.110 118.801 119.914 -0.005 0.000 2.379 82 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 82 V C 2.557 178.656 176.094 0.008 0.000 1.035 82 V CA 1.159 63.459 62.300 0.000 0.000 1.035 82 V CB -0.472 31.345 31.823 -0.010 0.000 0.673 82 V HN 0.314 nan 8.190 nan 0.000 0.457 83 R N 0.364 120.869 120.500 0.008 0.000 2.113 83 R HA -0.224 4.116 4.340 -0.000 0.000 0.244 83 R C 2.343 178.658 176.300 0.026 0.000 1.142 83 R CA 1.864 57.974 56.100 0.015 0.000 0.953 83 R CB -0.565 29.747 30.300 0.020 0.000 0.860 83 R HN 0.549 nan 8.270 nan 0.000 0.438 84 A N -0.434 122.405 122.820 0.031 0.000 1.968 84 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 84 A C 1.888 179.496 177.584 0.039 0.000 1.169 84 A CA 1.752 53.814 52.037 0.042 0.000 0.638 84 A CB -0.119 18.907 19.000 0.042 0.000 0.812 84 A HN 0.515 nan 8.150 nan 0.000 0.446 85 T N -5.483 109.091 114.554 0.032 0.000 2.975 85 T HA 0.224 4.574 4.350 -0.000 0.000 0.261 85 T C 0.385 175.104 174.700 0.032 0.000 0.984 85 T CA 0.736 62.858 62.100 0.036 0.000 0.911 85 T CB 0.081 68.974 68.868 0.043 0.000 1.127 85 T HN 0.284 nan 8.240 nan 0.000 0.514 86 D N 0.748 121.162 120.400 0.024 0.000 2.737 86 D HA -0.140 4.500 4.640 -0.000 0.000 0.233 86 D C -0.525 175.794 176.300 0.031 0.000 1.155 86 D CA 0.455 54.468 54.000 0.021 0.000 0.667 86 D CB -1.706 39.103 40.800 0.015 0.000 1.060 86 D HN 0.576 nan 8.370 nan 0.000 0.427 87 L N -0.526 120.721 121.223 0.040 0.000 2.352 87 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 87 L C -1.827 175.080 176.870 0.062 0.000 1.034 87 L CA -2.176 52.699 54.840 0.058 0.000 0.806 87 L CB 1.181 43.283 42.059 0.072 0.000 1.244 87 L HN -0.146 nan 8.230 nan 0.000 0.447 88 P HA 0.126 nan 4.420 nan 0.000 0.271 88 P C -1.073 176.283 177.300 0.093 0.000 1.220 88 P CA -0.104 63.067 63.100 0.118 0.000 0.768 88 P CB 0.844 32.716 31.700 0.286 0.000 0.848 89 V N 4.691 124.591 119.914 -0.023 0.000 2.555 89 V HA 0.377 4.497 4.120 -0.000 0.000 0.302 89 V C -0.162 175.823 176.094 -0.183 0.000 1.038 89 V CA -0.745 61.521 62.300 -0.057 0.000 0.887 89 V CB 1.879 33.665 31.823 -0.062 0.000 0.991 89 V HN 0.348 nan 8.190 nan 0.000 0.434 90 L N 6.256 127.385 121.223 -0.156 0.000 2.298 90 L HA 0.695 5.035 4.340 -0.000 0.000 0.284 90 L C -0.607 176.044 176.870 -0.366 0.000 1.013 90 L CA 0.071 54.776 54.840 -0.225 0.000 0.824 90 L CB 1.563 43.613 42.059 -0.016 0.000 1.221 90 L HN 0.434 nan 8.230 nan 0.000 0.418 91 V N 4.194 123.928 119.914 -0.300 0.000 2.398 91 V HA 0.334 4.454 4.120 -0.000 0.000 0.286 91 V C -0.468 175.479 176.094 -0.246 0.000 1.026 91 V CA -0.726 61.380 62.300 -0.324 0.000 0.868 91 V CB 1.525 33.236 31.823 -0.188 0.000 0.982 91 V HN 0.789 nan 8.190 nan 0.000 0.443 92 D N 4.960 125.184 120.400 -0.293 0.000 2.317 92 D HA 0.236 4.875 4.640 -0.000 0.000 0.252 92 D C 0.493 176.777 176.300 -0.027 0.000 1.174 92 D CA -0.232 53.725 54.000 -0.070 0.000 0.866 92 D CB 0.985 41.817 40.800 0.052 0.000 1.127 92 D HN 0.585 nan 8.370 nan 0.000 0.467 93 I N -0.807 119.743 120.570 -0.032 0.000 3.833 93 I HA 0.352 4.521 4.170 -0.000 0.000 0.328 93 I C -0.013 175.919 176.117 -0.309 0.000 1.554 93 I CA -0.677 60.589 61.300 -0.056 0.000 1.116 93 I CB -0.102 37.929 38.000 0.052 0.000 1.182 93 I HN 0.179 nan 8.210 nan 0.000 0.459 94 D N 2.127 122.381 120.400 -0.243 0.000 3.685 94 D HA -0.314 4.325 4.640 -0.000 0.000 0.152 94 D C 1.230 177.373 176.300 -0.261 0.000 0.966 94 D CA 3.002 56.830 54.000 -0.288 0.000 1.085 94 D CB -0.733 39.785 40.800 -0.469 0.000 0.521 94 D HN 0.557 nan 8.370 nan 0.000 0.543 95 T N -1.878 112.497 114.554 -0.299 0.000 3.163 95 T HA 0.459 4.809 4.350 -0.000 0.000 0.252 95 T C 1.250 175.844 174.700 -0.178 0.000 1.056 95 T CA 0.872 62.850 62.100 -0.204 0.000 0.947 95 T CB 0.075 68.849 68.868 -0.157 0.000 1.016 95 T HN 1.430 nan 8.240 nan 0.000 0.554 96 G N 1.244 109.904 108.800 -0.234 0.000 2.132 96 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.234 96 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.234 96 G C 0.298 175.248 174.900 0.084 0.000 0.989 96 G CA -0.378 44.688 45.100 -0.058 0.000 0.676 96 G HN 0.655 nan 8.290 nan 0.000 0.522 97 F N -1.774 118.163 119.950 -0.021 0.000 3.090 97 F HA 0.023 4.550 4.527 -0.000 0.000 0.282 97 F C 1.587 177.380 175.800 -0.012 0.000 0.923 97 F CA 2.125 60.117 58.000 -0.013 0.000 0.977 97 F CB -1.307 37.685 39.000 -0.013 0.000 0.954 97 F HN 1.793 nan 8.300 nan 0.000 0.695 98 G N -1.422 107.425 108.800 0.079 0.000 2.320 98 G HA2 0.487 4.447 3.960 -0.000 0.000 0.274 98 G HA3 0.487 4.447 3.960 -0.000 0.000 0.274 98 G C 0.057 174.970 174.900 0.022 0.000 1.324 98 G CA -0.174 44.958 45.100 0.053 0.000 0.957 98 G HN 0.783 nan 8.290 nan 0.000 0.481 99 G N -1.399 107.413 108.800 0.020 0.000 2.588 99 G HA2 0.552 4.511 3.960 -0.000 0.000 0.278 99 G HA3 0.552 4.511 3.960 -0.000 0.000 0.278 99 G C 1.459 176.364 174.900 0.009 0.000 1.307 99 G CA 0.709 45.815 45.100 0.009 0.000 1.016 99 G HN 1.407 nan 8.290 nan 0.000 0.503 100 V N -0.113 119.802 119.914 0.003 0.000 2.277 100 V HA -0.221 3.898 4.120 -0.000 0.000 0.255 100 V C 2.924 179.023 176.094 0.008 0.000 1.074 100 V CA 2.005 64.306 62.300 0.002 0.000 1.058 100 V CB -0.566 31.258 31.823 0.001 0.000 0.656 100 V HN 0.540 nan 8.190 nan 0.000 0.449 101 L N -0.782 120.447 121.223 0.010 0.000 2.056 101 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 101 L C 2.218 179.098 176.870 0.017 0.000 1.078 101 L CA 2.245 57.092 54.840 0.011 0.000 0.749 101 L CB -0.828 41.237 42.059 0.009 0.000 0.901 101 L HN 0.445 nan 8.230 nan 0.000 0.433 102 N N -0.655 118.061 118.700 0.026 0.000 2.166 102 N HA -0.158 4.581 4.740 -0.000 0.000 0.186 102 N C 1.808 177.352 175.510 0.056 0.000 1.019 102 N CA 0.939 54.015 53.050 0.043 0.000 0.856 102 N CB -0.093 38.433 38.487 0.065 0.000 0.993 102 N HN 0.007 nan 8.380 nan 0.000 0.426 103 V N 0.783 120.725 119.914 0.046 0.000 2.407 103 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 103 V C 2.170 178.282 176.094 0.030 0.000 1.055 103 V CA 1.919 64.245 62.300 0.043 0.000 1.049 103 V CB -0.824 31.007 31.823 0.013 0.000 0.662 103 V HN 0.393 nan 8.190 nan 0.000 0.455 104 A N -0.380 122.450 122.820 0.017 0.000 1.930 104 A HA -0.149 4.170 4.320 -0.000 0.000 0.215 104 A C 2.409 179.997 177.584 0.006 0.000 1.176 104 A CA 1.491 53.533 52.037 0.009 0.000 0.632 104 A CB -0.453 18.550 19.000 0.005 0.000 0.819 104 A HN 0.455 nan 8.150 nan 0.000 0.445 105 R N -0.422 120.083 120.500 0.007 0.000 2.070 105 R HA -0.125 4.214 4.340 -0.000 0.000 0.232 105 R C 2.150 178.446 176.300 -0.007 0.000 1.138 105 R CA 2.165 58.263 56.100 -0.003 0.000 0.936 105 R CB -0.929 29.367 30.300 -0.006 0.000 0.839 105 R HN 0.430 nan 8.270 nan 0.000 0.429 106 T N 1.126 115.687 114.554 0.010 0.000 2.602 106 T HA -0.313 4.036 4.350 -0.000 0.000 0.264 106 T C 1.835 176.543 174.700 0.013 0.000 1.085 106 T CA 2.245 64.359 62.100 0.025 0.000 1.164 106 T CB -0.592 68.358 68.868 0.138 0.000 0.860 106 T HN 0.561 nan 8.240 nan 0.000 0.442 107 A N 0.479 123.310 122.820 0.017 0.000 1.883 107 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 107 A C 2.647 180.226 177.584 -0.008 0.000 1.186 107 A CA 1.822 53.862 52.037 0.005 0.000 0.624 107 A CB -1.009 17.993 19.000 0.003 0.000 0.822 107 A HN 0.390 nan 8.150 nan 0.000 0.444 108 V N 0.224 120.133 119.914 -0.009 0.000 2.307 108 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 108 V C 1.392 177.472 176.094 -0.023 0.000 1.045 108 V CA 1.336 63.627 62.300 -0.014 0.000 1.024 108 V CB -0.820 30.996 31.823 -0.012 0.000 0.651 108 V HN 0.595 nan 8.190 nan 0.000 0.449 112 E N 1.305 121.490 120.200 -0.024 0.000 2.106 112 E HA -0.075 4.274 4.350 -0.000 0.000 0.192 112 E C 1.976 178.561 176.600 -0.026 0.000 0.984 112 E CA 1.416 57.802 56.400 -0.023 0.000 0.806 112 E CB -0.059 29.626 29.700 -0.025 0.000 0.750 112 E HN 0.626 nan 8.360 nan 0.000 0.458 113 A N 0.383 123.183 122.820 -0.034 0.000 2.235 113 A HA -0.009 4.310 4.320 -0.000 0.000 0.208 113 A C 0.837 178.401 177.584 -0.033 0.000 1.172 113 A CA 0.515 52.529 52.037 -0.037 0.000 0.786 113 A CB -0.163 18.806 19.000 -0.052 0.000 0.804 113 A HN 0.203 nan 8.150 nan 0.000 0.479 114 K N -2.089 118.294 120.400 -0.029 0.000 3.379 114 K HA -0.111 4.208 4.320 -0.000 0.000 0.300 114 K C -0.365 176.215 176.600 -0.032 0.000 1.302 114 K CA 0.527 56.800 56.287 -0.023 0.000 0.877 114 K CB -2.119 30.371 32.500 -0.016 0.000 1.343 114 K HN 0.252 nan 8.250 nan 0.000 0.488 115 V N 0.403 120.288 119.914 -0.047 0.000 2.811 115 V HA 0.219 4.339 4.120 -0.000 0.000 0.302 115 V C 1.582 177.630 176.094 -0.077 0.000 1.063 115 V CA 0.913 63.171 62.300 -0.071 0.000 1.088 115 V CB 1.443 33.215 31.823 -0.085 0.000 0.982 115 V HN 0.411 nan 8.190 nan 0.000 0.485 116 A N 3.266 126.011 122.820 -0.125 0.000 2.115 116 A HA 0.759 5.078 4.320 -0.000 0.000 0.211 116 A C 0.803 178.244 177.584 -0.238 0.000 1.169 116 A CA 0.786 52.733 52.037 -0.150 0.000 0.787 116 A CB 0.176 19.087 19.000 -0.150 0.000 0.858 116 A HN 1.330 nan 8.150 nan 0.000 0.474 117 A N -0.843 121.798 122.820 -0.297 0.000 2.594 117 A HA 0.569 4.888 4.320 -0.000 0.000 0.296 117 A C -0.772 176.716 177.584 -0.160 0.000 1.061 117 A CA 0.102 51.992 52.037 -0.246 0.000 0.689 117 A CB 0.624 19.265 19.000 -0.598 0.000 1.280 117 A HN 1.367 nan 8.150 nan 0.000 0.406 118 V N -0.988 118.891 119.914 -0.057 0.000 3.001 118 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 118 V C -0.536 175.566 176.094 0.013 0.000 1.099 118 V CA -0.669 61.606 62.300 -0.042 0.000 0.989 118 V CB 1.833 33.639 31.823 -0.029 0.000 1.040 118 V HN 1.100 nan 8.190 nan 0.000 0.434 119 Q N 2.076 121.888 119.800 0.020 0.000 2.327 119 Q HA 0.665 5.005 4.340 -0.000 0.000 0.270 119 Q C -1.668 174.340 176.000 0.015 0.000 1.022 119 Q CA -0.552 55.295 55.803 0.074 0.000 0.773 119 Q CB 2.233 31.082 28.738 0.184 0.000 1.251 119 Q HN 0.967 nan 8.270 nan 0.000 0.457 120 I N 2.595 123.154 120.570 -0.020 0.000 2.910 120 I HA 0.511 4.681 4.170 -0.000 0.000 0.310 120 I C -0.998 175.047 176.117 -0.121 0.000 1.043 120 I CA -0.480 60.769 61.300 -0.085 0.000 1.053 120 I CB 1.806 39.746 38.000 -0.101 0.000 1.242 120 I HN 0.811 nan 8.210 nan 0.000 0.452 121 E N 2.600 122.704 120.200 -0.161 0.000 2.445 121 E HA 0.292 4.642 4.350 -0.000 0.000 0.273 121 E C -1.427 175.059 176.600 -0.191 0.000 0.961 121 E CA -0.625 55.663 56.400 -0.186 0.000 0.807 121 E CB 1.503 31.094 29.700 -0.182 0.000 1.362 121 E HN 0.606 nan 8.360 nan 0.000 0.453 122 D N -0.183 120.118 120.400 -0.165 0.000 2.342 122 D HA 0.019 4.659 4.640 -0.000 0.000 0.221 122 D C -0.017 176.244 176.300 -0.065 0.000 1.101 122 D CA -0.163 53.769 54.000 -0.114 0.000 0.837 122 D CB 0.105 40.885 40.800 -0.033 0.000 0.938 122 D HN 0.298 nan 8.370 nan 0.000 0.508 123 Q N 0.433 120.184 119.800 -0.082 0.000 2.432 123 Q HA 0.038 4.378 4.340 -0.000 0.000 0.264 123 Q C -0.182 175.785 176.000 -0.055 0.000 1.035 123 Q CA 0.171 55.936 55.803 -0.063 0.000 0.908 123 Q CB 0.894 29.588 28.738 -0.074 0.000 1.280 123 Q HN 0.294 nan 8.270 nan 0.000 0.455 124 Q N 2.987 122.765 119.800 -0.037 0.000 2.431 124 Q HA 0.447 4.787 4.340 -0.000 0.000 0.249 124 Q C -1.672 174.311 176.000 -0.029 0.000 1.025 124 Q CA -0.458 55.327 55.803 -0.030 0.000 0.835 124 Q CB 0.201 28.930 28.738 -0.016 0.000 1.207 124 Q HN 0.427 nan 8.270 nan 0.000 0.490 125 L N 1.586 122.788 121.223 -0.036 0.000 2.359 125 L HA 0.833 5.173 4.340 -0.000 0.000 0.256 125 L C -2.446 174.411 176.870 -0.022 0.000 1.026 125 L CA -2.010 52.813 54.840 -0.029 0.000 0.828 125 L CB 0.242 42.277 42.059 -0.039 0.000 1.406 125 L HN 0.415 nan 8.230 nan 0.000 0.413 126 P HA 0.329 nan 4.420 nan 0.000 0.274 126 P C -1.398 175.899 177.300 -0.006 0.000 1.246 126 P CA -0.562 62.534 63.100 -0.006 0.000 0.795 126 P CB 0.463 32.166 31.700 0.004 0.000 1.006 127 K N 0.549 120.947 120.400 -0.004 0.000 2.098 127 K HA 0.288 4.607 4.320 -0.000 0.000 0.257 127 K C 0.335 176.936 176.600 0.001 0.000 0.999 127 K CA -0.929 55.356 56.287 -0.002 0.000 0.924 127 K CB 0.721 33.220 32.500 -0.002 0.000 1.028 127 K HN 0.416 nan 8.250 nan 0.000 0.466 128 K N 0.224 120.625 120.400 0.001 0.000 2.276 128 K HA 0.101 4.421 4.320 -0.000 0.000 0.259 128 K C 0.150 176.752 176.600 0.004 0.000 1.001 128 K CA -0.824 55.465 56.287 0.003 0.000 0.927 128 K CB 0.361 32.863 32.500 0.003 0.000 0.969 128 K HN 0.470 nan 8.250 nan 0.000 0.490 134 G N 0.582 109.383 108.800 0.002 0.000 2.690 134 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 134 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 134 G C -1.608 173.291 174.900 -0.002 0.000 1.403 134 G CA -0.472 44.629 45.100 0.002 0.000 0.864 134 G HN 0.047 nan 8.290 nan 0.000 0.480 135 K N 1.365 121.764 120.400 -0.002 0.000 2.264 135 K HA 0.403 4.723 4.320 -0.000 0.000 0.277 135 K C -0.163 176.435 176.600 -0.004 0.000 1.067 135 K CA -0.308 55.975 56.287 -0.006 0.000 0.900 135 K CB 1.147 33.642 32.500 -0.007 0.000 1.124 135 K HN 0.209 nan 8.250 nan 0.000 0.469 136 K N 3.415 123.811 120.400 -0.007 0.000 2.318 136 K HA 0.483 4.803 4.320 -0.000 0.000 0.249 136 K C -0.509 176.087 176.600 -0.006 0.000 0.942 136 K CA -0.752 55.534 56.287 -0.003 0.000 0.808 136 K CB 1.950 34.449 32.500 -0.002 0.000 1.189 136 K HN 0.327 nan 8.250 nan 0.000 0.428 137 L N 1.357 122.582 121.223 0.003 0.000 2.313 137 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 137 L C 0.396 177.271 176.870 0.010 0.000 1.010 137 L CA -1.353 53.491 54.840 0.007 0.000 0.814 137 L CB 1.742 43.816 42.059 0.026 0.000 1.304 137 L HN 0.405 nan 8.230 nan 0.000 0.441 138 V N -2.341 117.579 119.914 0.009 0.000 3.134 138 V HA 0.499 4.619 4.120 -0.000 0.000 0.313 138 V C 0.434 176.551 176.094 0.038 0.000 1.069 138 V CA -0.614 61.693 62.300 0.012 0.000 1.048 138 V CB 1.327 33.147 31.823 -0.005 0.000 1.119 138 V HN 0.905 nan 8.190 nan 0.000 0.461 139 T N -0.667 113.908 114.554 0.035 0.000 2.930 139 T HA 0.124 4.474 4.350 -0.000 0.000 0.306 139 T C 1.186 175.939 174.700 0.087 0.000 1.045 139 T CA 0.624 62.754 62.100 0.050 0.000 1.134 139 T CB 0.464 69.352 68.868 0.034 0.000 0.961 139 T HN 0.934 nan 8.240 nan 0.000 0.545 140 T N 2.054 116.678 114.554 0.117 0.000 2.680 140 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 140 T C 1.666 176.472 174.700 0.176 0.000 1.033 140 T CA 1.942 64.165 62.100 0.204 0.000 1.152 140 T CB -0.423 68.499 68.868 0.089 0.000 0.859 140 T HN 0.809 nan 8.240 nan 0.000 0.452 141 E N 0.312 120.567 120.200 0.091 0.000 2.153 141 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 141 E C 2.305 178.934 176.600 0.049 0.000 0.988 141 E CA 0.897 57.335 56.400 0.064 0.000 0.811 141 E CB -0.068 29.655 29.700 0.037 0.000 0.746 141 E HN 0.606 nan 8.360 nan 0.000 0.466 142 E N 0.275 120.499 120.200 0.040 0.000 2.107 142 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 142 E C 2.173 178.767 176.600 -0.010 0.000 0.982 142 E CA 0.336 56.743 56.400 0.012 0.000 0.809 142 E CB 0.143 29.846 29.700 0.005 0.000 0.756 142 E HN 0.213 nan 8.360 nan 0.000 0.459 143 L N 0.139 121.350 121.223 -0.020 0.000 2.162 143 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 143 L C 2.292 179.113 176.870 -0.082 0.000 1.086 143 L CA 0.420 55.189 54.840 -0.119 0.000 0.778 143 L CB 0.009 41.883 42.059 -0.308 0.000 0.928 143 L HN 0.074 nan 8.230 nan 0.000 0.446 144 V N 0.257 120.194 119.914 0.039 0.000 2.282 144 V HA -0.384 3.735 4.120 -0.000 0.000 0.249 144 V C 2.430 178.538 176.094 0.024 0.000 1.057 144 V CA 2.081 64.426 62.300 0.074 0.000 1.032 144 V CB -0.537 31.355 31.823 0.115 0.000 0.645 144 V HN 0.560 nan 8.190 nan 0.000 0.447 145 Q N -0.718 119.090 119.800 0.014 0.000 2.124 145 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 145 Q C 2.368 178.363 176.000 -0.009 0.000 0.977 145 Q CA 1.434 57.240 55.803 0.005 0.000 0.850 145 Q CB -0.198 28.542 28.738 0.004 0.000 0.901 145 Q HN 0.588 nan 8.270 nan 0.000 0.429 146 K N 0.504 120.889 120.400 -0.025 0.000 2.026 146 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 146 K C 2.064 178.642 176.600 -0.036 0.000 1.048 146 K CA 1.148 57.413 56.287 -0.037 0.000 0.929 146 K CB -0.154 32.308 32.500 -0.064 0.000 0.713 146 K HN 0.220 nan 8.250 nan 0.000 0.439 147 I N 1.626 122.170 120.570 -0.044 0.000 2.163 147 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 147 I C 2.243 178.351 176.117 -0.015 0.000 1.085 147 I CA 1.336 62.616 61.300 -0.034 0.000 1.347 147 I CB -0.322 37.666 38.000 -0.020 0.000 1.044 147 I HN 0.194 nan 8.210 nan 0.000 0.408 148 K N 1.029 121.427 120.400 -0.004 0.000 2.034 148 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 148 K C 2.219 178.817 176.600 -0.003 0.000 1.051 148 K CA 1.828 58.115 56.287 -0.000 0.000 0.931 148 K CB -0.673 31.830 32.500 0.005 0.000 0.715 148 K HN 0.356 nan 8.250 nan 0.000 0.446 149 A N 1.829 124.646 122.820 -0.005 0.000 1.892 149 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 149 A C 2.312 179.893 177.584 -0.005 0.000 1.188 149 A CA 1.657 53.692 52.037 -0.004 0.000 0.631 149 A CB -0.728 18.270 19.000 -0.004 0.000 0.822 149 A HN 0.241 nan 8.150 nan 0.000 0.447 150 I N -0.761 119.803 120.570 -0.009 0.000 2.127 150 I HA -0.263 3.906 4.170 -0.000 0.000 0.241 150 I C 2.373 178.485 176.117 -0.008 0.000 1.075 150 I CA 1.455 62.749 61.300 -0.010 0.000 1.334 150 I CB -0.311 37.679 38.000 -0.017 0.000 1.040 150 I HN 0.174 nan 8.210 nan 0.000 0.405 151 K N 0.457 120.852 120.400 -0.009 0.000 2.097 151 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 151 K C 1.934 178.533 176.600 -0.002 0.000 1.049 151 K CA 1.299 57.582 56.287 -0.007 0.000 0.933 151 K CB -0.392 32.104 32.500 -0.007 0.000 0.717 151 K HN 0.253 nan 8.250 nan 0.000 0.442 152 E N 0.836 121.035 120.200 -0.002 0.000 2.072 152 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 152 E C 1.784 178.385 176.600 0.001 0.000 0.982 152 E CA 1.344 57.745 56.400 0.000 0.000 0.803 152 E CB 0.066 29.766 29.700 0.000 0.000 0.755 152 E HN 0.099 nan 8.360 nan 0.000 0.453 153 V N -2.611 117.303 119.914 -0.000 0.000 2.949 153 V HA 0.486 4.606 4.120 -0.000 0.000 0.245 153 V C 1.060 177.154 176.094 -0.000 0.000 1.086 153 V CA 0.537 62.837 62.300 -0.000 0.000 1.097 153 V CB 0.084 31.907 31.823 -0.001 0.000 0.762 153 V HN 0.238 nan 8.190 nan 0.000 0.470 154 A N 0.859 123.678 122.820 -0.000 0.000 3.030 154 A HA 0.750 5.069 4.320 -0.000 0.000 0.335 154 A C -1.807 175.780 177.584 0.004 0.000 1.089 154 A CA -0.993 51.045 52.037 0.001 0.000 0.807 154 A CB 0.677 19.676 19.000 -0.001 0.000 1.099 154 A HN 0.347 nan 8.150 nan 0.000 0.474 155 P HA -0.137 nan 4.420 nan 0.000 0.219 155 P C 1.636 178.949 177.300 0.022 0.000 1.150 155 P CA 1.776 64.882 63.100 0.011 0.000 0.814 155 P CB 0.127 31.834 31.700 0.012 0.000 0.787 156 S N -1.640 114.074 115.700 0.024 0.000 2.537 156 S HA -0.064 4.405 4.470 -0.000 0.000 0.240 156 S C 0.785 175.413 174.600 0.048 0.000 0.981 156 S CA 0.326 58.547 58.200 0.036 0.000 0.948 156 S CB -1.057 62.159 63.200 0.025 0.000 0.759 156 S HN -0.047 nan 8.310 nan 0.000 0.531 157 L N 2.042 123.287 121.223 0.036 0.000 2.305 157 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 157 L C -0.268 176.646 176.870 0.074 0.000 1.085 157 L CA -1.077 53.788 54.840 0.041 0.000 0.813 157 L CB 0.330 42.395 42.059 0.011 0.000 1.157 157 L HN 0.331 nan 8.230 nan 0.000 0.436 158 Y N 4.889 125.169 120.300 -0.033 0.000 2.304 158 Y HA 0.584 5.134 4.550 -0.001 0.000 0.327 158 Y C -0.256 175.631 175.900 -0.022 0.000 1.209 158 Y CA -0.173 57.925 58.100 -0.003 0.000 1.299 158 Y CB 0.788 39.244 38.460 -0.006 0.000 1.249 158 Y HN 0.469 nan 8.280 nan 0.000 0.519 159 I N 5.451 125.842 120.570 -0.298 0.000 2.534 159 I HA 0.349 4.518 4.170 -0.000 0.000 0.288 159 I C -1.414 174.653 176.117 -0.083 0.000 1.077 159 I CA -0.917 60.314 61.300 -0.115 0.000 1.051 159 I CB 1.945 39.878 38.000 -0.111 0.000 1.234 159 I HN 0.237 nan 8.210 nan 0.000 0.425 160 V N 4.619 124.575 119.914 0.070 0.000 2.555 160 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 160 V C 0.026 176.189 176.094 0.114 0.000 1.038 160 V CA -0.538 61.852 62.300 0.150 0.000 0.887 160 V CB 1.829 33.805 31.823 0.256 0.000 0.991 160 V HN 0.814 nan 8.190 nan 0.000 0.434 161 A N 5.196 128.094 122.820 0.131 0.000 2.267 161 A HA 0.640 4.960 4.320 -0.000 0.000 0.315 161 A C -0.087 177.560 177.584 0.105 0.000 1.297 161 A CA -0.614 51.462 52.037 0.064 0.000 0.865 161 A CB 0.518 19.547 19.000 0.049 0.000 1.165 161 A HN 0.752 nan 8.150 nan 0.000 0.513 162 R N 1.777 122.262 120.500 -0.025 0.000 2.265 162 R HA 0.431 4.770 4.340 -0.000 0.000 0.314 162 R C -0.756 175.458 176.300 -0.143 0.000 1.053 162 R CA 0.179 56.145 56.100 -0.224 0.000 0.931 162 R CB 0.894 30.859 30.300 -0.559 0.000 1.024 162 R HN 0.645 nan 8.270 nan 0.000 0.457 163 T N 2.054 116.570 114.554 -0.063 0.000 2.824 163 T HA 0.223 4.572 4.350 -0.000 0.000 0.282 163 T C -0.626 174.052 174.700 -0.037 0.000 0.993 163 T CA -0.708 61.423 62.100 0.052 0.000 0.967 163 T CB 1.012 70.034 68.868 0.258 0.000 0.960 163 T HN 0.550 nan 8.240 nan 0.000 0.441 164 D N 3.586 123.964 120.400 -0.036 0.000 2.587 164 D HA 0.395 5.034 4.640 -0.000 0.000 0.233 164 D C 1.493 177.805 176.300 0.020 0.000 1.213 164 D CA -0.071 53.909 54.000 -0.035 0.000 0.827 164 D CB 0.338 41.104 40.800 -0.057 0.000 1.006 164 D HN 0.588 nan 8.370 nan 0.000 0.490 165 A N 0.345 123.200 122.820 0.059 0.000 1.970 165 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 165 A C 2.158 179.786 177.584 0.072 0.000 1.170 165 A CA 0.804 52.885 52.037 0.072 0.000 0.645 165 A CB -0.084 18.973 19.000 0.095 0.000 0.816 165 A HN 0.108 nan 8.150 nan 0.000 0.447 166 R N 0.480 121.033 120.500 0.088 0.000 2.096 166 R HA -0.117 4.223 4.340 -0.000 0.000 0.240 166 R C 2.069 178.407 176.300 0.063 0.000 1.139 166 R CA 2.264 58.420 56.100 0.092 0.000 0.952 166 R CB -1.419 28.943 30.300 0.104 0.000 0.854 166 R HN 0.373 nan 8.270 nan 0.000 0.436 167 G N -0.612 108.216 108.800 0.048 0.000 2.484 167 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 167 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 167 G C 1.393 176.312 174.900 0.031 0.000 1.219 167 G CA 1.615 46.737 45.100 0.036 0.000 0.791 167 G HN 0.343 nan 8.290 nan 0.000 0.550 168 V N -2.138 117.793 119.914 0.028 0.000 2.599 168 V HA 0.183 4.303 4.120 -0.000 0.000 0.245 168 V C 2.142 178.251 176.094 0.025 0.000 1.046 168 V CA 1.772 64.085 62.300 0.023 0.000 1.065 168 V CB -0.283 31.551 31.823 0.018 0.000 0.703 168 V HN 0.365 nan 8.190 nan 0.000 0.464 169 E N 1.327 121.546 120.200 0.031 0.000 2.075 169 E HA 0.498 4.848 4.350 -0.000 0.000 0.193 169 E C 1.113 177.731 176.600 0.030 0.000 0.950 169 E CA 0.888 57.305 56.400 0.029 0.000 0.859 169 E CB 0.451 30.171 29.700 0.032 0.000 0.846 169 E HN 0.678 nan 8.360 nan 0.000 0.467 170 G N 0.412 109.237 108.800 0.042 0.000 2.368 170 G HA2 0.082 4.042 3.960 -0.000 0.000 0.303 170 G HA3 0.082 4.042 3.960 -0.000 0.000 0.303 170 G C -0.122 174.816 174.900 0.064 0.000 1.590 170 G CA -0.465 44.661 45.100 0.044 0.000 0.938 170 G HN 0.095 nan 8.290 nan 0.000 0.675 171 L N 0.607 121.874 121.223 0.073 0.000 2.011 171 L HA -0.165 4.174 4.340 -0.000 0.000 0.225 171 L C 2.193 179.113 176.870 0.083 0.000 1.084 171 L CA 3.354 58.258 54.840 0.107 0.000 0.791 171 L CB -0.565 41.544 42.059 0.083 0.000 0.898 171 L HN 0.717 nan 8.230 nan 0.000 0.440 172 D N -1.043 119.375 120.400 0.029 0.000 2.178 172 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 172 D C 1.813 178.096 176.300 -0.028 0.000 0.974 172 D CA 1.572 55.563 54.000 -0.015 0.000 0.841 172 D CB 0.028 40.816 40.800 -0.020 0.000 0.953 172 D HN 0.578 nan 8.370 nan 0.000 0.478 173 E N 1.258 121.456 120.200 -0.003 0.000 2.285 173 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 173 E C 2.044 178.644 176.600 0.001 0.000 0.997 173 E CA 0.558 56.951 56.400 -0.011 0.000 0.845 173 E CB -0.091 29.611 29.700 0.003 0.000 0.782 173 E HN 0.187 nan 8.360 nan 0.000 0.491 174 A N 0.934 123.792 122.820 0.063 0.000 1.902 174 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 174 A C 2.198 179.833 177.584 0.084 0.000 1.181 174 A CA 1.131 53.258 52.037 0.150 0.000 0.623 174 A CB -0.546 18.636 19.000 0.305 0.000 0.818 174 A HN 0.189 nan 8.150 nan 0.000 0.443 175 I N -0.770 119.751 120.570 -0.082 0.000 2.202 175 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 175 I C 2.579 178.535 176.117 -0.268 0.000 1.091 175 I CA 1.624 62.692 61.300 -0.386 0.000 1.368 175 I CB -0.261 37.440 38.000 -0.498 0.000 1.058 175 I HN 0.544 nan 8.210 nan 0.000 0.410 176 E N 1.261 121.349 120.200 -0.187 0.000 2.049 176 E HA -0.284 4.065 4.350 -0.000 0.000 0.198 176 E C 2.398 178.851 176.600 -0.244 0.000 1.007 176 E CA 1.434 57.729 56.400 -0.174 0.000 0.809 176 E CB 0.003 29.630 29.700 -0.122 0.000 0.749 176 E HN 0.345 nan 8.360 nan 0.000 0.450 177 R N 0.066 120.396 120.500 -0.282 0.000 2.094 177 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 177 R C 2.477 178.227 176.300 -0.917 0.000 1.137 177 R CA 1.231 56.980 56.100 -0.586 0.000 0.943 177 R CB -0.560 29.517 30.300 -0.371 0.000 0.850 177 R HN 0.239 nan 8.270 nan 0.000 0.433 178 A N 2.089 124.670 122.820 -0.399 0.000 1.852 178 A HA -0.261 4.058 4.320 -0.000 0.000 0.217 178 A C 1.788 179.279 177.584 -0.156 0.000 1.215 178 A CA 1.976 53.929 52.037 -0.140 0.000 0.641 178 A CB -0.896 18.148 19.000 0.073 0.000 0.838 178 A HN 0.341 nan 8.150 nan 0.000 0.450 179 N N 0.113 118.712 118.700 -0.168 0.000 2.322 179 N HA -0.167 4.573 4.740 -0.000 0.000 0.189 179 N C 1.591 177.040 175.510 -0.102 0.000 1.012 179 N CA 1.527 54.506 53.050 -0.117 0.000 0.880 179 N CB -0.436 37.972 38.487 -0.131 0.000 0.967 179 N HN 0.577 nan 8.380 nan 0.000 0.439 180 A N -0.462 122.248 122.820 -0.184 0.000 1.997 180 A HA 0.021 4.341 4.320 -0.000 0.000 0.212 180 A C 1.441 179.039 177.584 0.023 0.000 1.178 180 A CA 0.245 52.209 52.037 -0.122 0.000 0.698 180 A CB -0.360 18.528 19.000 -0.187 0.000 0.842 180 A HN 0.160 nan 8.150 nan 0.000 0.458 181 Y N 0.147 120.452 120.300 0.009 0.000 2.421 181 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 181 Y C 2.376 178.278 175.900 0.003 0.000 1.136 181 Y CA 0.416 58.522 58.100 0.010 0.000 1.255 181 Y CB -1.010 37.465 38.460 0.025 0.000 0.991 181 Y HN 0.116 nan 8.280 nan 0.000 0.552 182 V N 0.837 120.826 119.914 0.124 0.000 2.407 182 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 182 V C 2.121 178.237 176.094 0.038 0.000 1.041 182 V CA 2.024 64.363 62.300 0.065 0.000 1.040 182 V CB -0.649 31.196 31.823 0.037 0.000 0.671 182 V HN 0.396 nan 8.190 nan 0.000 0.455 183 K N 1.625 122.041 120.400 0.027 0.000 2.504 183 K HA 0.107 4.427 4.320 -0.000 0.000 0.195 183 K C 1.623 178.238 176.600 0.026 0.000 1.036 183 K CA 1.347 57.644 56.287 0.017 0.000 0.984 183 K CB -0.164 32.338 32.500 0.004 0.000 0.788 183 K HN 0.365 nan 8.250 nan 0.000 0.488 184 A N 0.402 123.250 122.820 0.046 0.000 2.169 184 A HA 0.426 4.745 4.320 -0.000 0.000 0.210 184 A C 1.650 179.247 177.584 0.022 0.000 1.168 184 A CA 0.435 52.496 52.037 0.041 0.000 0.813 184 A CB 0.162 19.203 19.000 0.068 0.000 0.861 184 A HN 0.543 nan 8.150 nan 0.000 0.481 185 G N -1.800 107.010 108.800 0.016 0.000 2.813 185 G HA2 0.255 4.215 3.960 -0.000 0.000 0.194 185 G HA3 0.255 4.215 3.960 -0.000 0.000 0.194 185 G C 0.523 175.401 174.900 -0.038 0.000 1.010 185 G CA -0.040 45.053 45.100 -0.012 0.000 0.771 185 G HN 1.386 nan 8.290 nan 0.000 0.485 186 A N 1.039 123.851 122.820 -0.013 0.000 2.584 186 A HA 0.407 4.726 4.320 -0.000 0.000 0.239 186 A C 1.123 178.657 177.584 -0.082 0.000 1.043 186 A CA 1.308 53.323 52.037 -0.035 0.000 0.756 186 A CB 0.125 19.156 19.000 0.051 0.000 0.963 186 A HN 0.340 nan 8.150 nan 0.000 0.511 187 D N 1.019 121.281 120.400 -0.231 0.000 2.327 187 D HA 0.298 4.937 4.640 -0.000 0.000 0.205 187 D C 0.695 176.935 176.300 -0.101 0.000 0.989 187 D CA 1.469 55.293 54.000 -0.294 0.000 0.873 187 D CB 0.315 40.603 40.800 -0.852 0.000 0.955 187 D HN 0.706 nan 8.370 nan 0.000 0.515 188 A N 0.460 123.268 122.820 -0.020 0.000 2.594 188 A HA 0.596 4.915 4.320 -0.000 0.000 0.291 188 A C -1.484 176.203 177.584 0.172 0.000 1.105 188 A CA -0.578 51.545 52.037 0.144 0.000 0.694 188 A CB 1.909 21.085 19.000 0.295 0.000 1.291 188 A HN -0.057 nan 8.150 nan 0.000 0.410 189 I N 1.152 121.847 120.570 0.207 0.000 2.465 189 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 189 I C -1.330 174.959 176.117 0.287 0.000 1.014 189 I CA -0.312 61.139 61.300 0.252 0.000 1.093 189 I CB 1.595 39.770 38.000 0.292 0.000 1.267 189 I HN 0.639 nan 8.210 nan 0.000 0.431 190 F N 9.743 129.750 119.950 0.094 0.000 2.291 190 F HA 0.553 5.079 4.527 -0.001 0.000 0.368 190 F C -2.468 173.335 175.800 0.006 0.000 1.085 190 F CA -3.497 54.530 58.000 0.044 0.000 1.165 190 F CB 0.743 39.768 39.000 0.042 0.000 1.429 190 F HN 0.140 nan 8.300 nan 0.000 0.503 191 P HA 0.148 nan 4.420 nan 0.000 0.283 191 P C -0.642 176.731 177.300 0.123 0.000 1.412 191 P CA -0.175 62.934 63.100 0.016 0.000 0.912 191 P CB 0.877 32.255 31.700 -0.538 0.000 1.132 192 E N 4.416 124.622 120.200 0.011 0.000 2.299 192 E HA 0.369 4.719 4.350 -0.000 0.000 0.272 192 E C 0.304 176.942 176.600 0.063 0.000 1.043 192 E CA -0.095 56.334 56.400 0.049 0.000 0.895 192 E CB -0.465 29.134 29.700 -0.168 0.000 1.011 192 E HN 0.567 nan 8.360 nan 0.000 0.432 193 A N 4.454 127.340 122.820 0.110 0.000 3.044 193 A HA -0.153 4.167 4.320 -0.000 0.000 0.278 193 A C -0.354 177.320 177.584 0.149 0.000 1.407 193 A CA 0.364 52.469 52.037 0.113 0.000 0.743 193 A CB -2.197 16.847 19.000 0.073 0.000 1.040 193 A HN 0.538 nan 8.150 nan 0.000 0.491 194 L N -0.156 121.209 121.223 0.236 0.000 2.397 194 L HA 0.209 4.549 4.340 -0.000 0.000 0.271 194 L C 1.637 178.704 176.870 0.328 0.000 1.148 194 L CA 0.024 55.053 54.840 0.315 0.000 0.825 194 L CB 0.931 43.314 42.059 0.539 0.000 1.117 194 L HN 0.686 nan 8.230 nan 0.000 0.456 195 Q N 1.436 121.302 119.800 0.110 0.000 2.280 195 Q HA 0.138 4.477 4.340 -0.000 0.000 0.201 195 Q C -0.279 175.662 176.000 -0.099 0.000 0.890 195 Q CA -0.088 55.744 55.803 0.050 0.000 0.947 195 Q CB 0.679 29.436 28.738 0.032 0.000 1.081 195 Q HN 0.761 nan 8.270 nan 0.000 0.502 196 S N -1.897 113.503 115.700 -0.500 0.000 2.611 196 S HA 0.069 4.539 4.470 -0.000 0.000 0.270 196 S C 0.276 174.082 174.600 -1.322 0.000 1.131 196 S CA -0.834 57.000 58.200 -0.609 0.000 0.826 196 S CB 1.266 64.299 63.200 -0.279 0.000 1.095 196 S HN 0.185 nan 8.310 nan 0.000 0.461 197 E N 0.756 120.555 120.200 -0.669 0.000 2.086 197 E HA -0.269 4.080 4.350 -0.000 0.000 0.200 197 E C 1.225 177.640 176.600 -0.307 0.000 1.012 197 E CA 2.224 58.399 56.400 -0.375 0.000 0.812 197 E CB -0.250 29.412 29.700 -0.064 0.000 0.743 197 E HN 0.651 nan 8.360 nan 0.000 0.453 198 E N 0.695 120.749 120.200 -0.243 0.000 2.118 198 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 198 E C 1.943 178.469 176.600 -0.125 0.000 0.992 198 E CA 1.422 57.742 56.400 -0.133 0.000 0.804 198 E CB -0.095 29.548 29.700 -0.094 0.000 0.741 198 E HN 0.410 nan 8.360 nan 0.000 0.458 199 E N -0.520 119.537 120.200 -0.238 0.000 2.106 199 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 199 E C 1.764 178.421 176.600 0.096 0.000 0.984 199 E CA 0.677 57.026 56.400 -0.086 0.000 0.806 199 E CB -0.167 29.467 29.700 -0.110 0.000 0.750 199 E HN 0.256 nan 8.360 nan 0.000 0.458 200 F N 1.420 121.422 119.950 0.087 0.000 2.075 200 F HA -0.119 4.407 4.527 -0.000 0.000 0.297 200 F C 2.392 178.185 175.800 -0.013 0.000 1.113 200 F CA 0.970 58.995 58.000 0.040 0.000 1.218 200 F CB -1.073 38.000 39.000 0.121 0.000 0.984 200 F HN -0.085 nan 8.300 nan 0.000 0.472 201 R N 0.339 120.938 120.500 0.164 0.000 2.083 201 R HA -0.167 4.172 4.340 -0.000 0.000 0.237 201 R C 2.328 178.663 176.300 0.058 0.000 1.137 201 R CA 1.408 57.553 56.100 0.077 0.000 0.951 201 R CB -1.108 29.218 30.300 0.043 0.000 0.851 201 R HN 0.325 nan 8.270 nan 0.000 0.434 202 L N 0.195 121.456 121.223 0.063 0.000 2.093 202 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 202 L C 2.196 179.095 176.870 0.049 0.000 1.085 202 L CA 1.366 56.229 54.840 0.038 0.000 0.755 202 L CB -0.268 41.806 42.059 0.025 0.000 0.904 202 L HN 0.101 nan 8.230 nan 0.000 0.435 203 F N 1.263 121.208 119.950 -0.009 0.000 2.102 203 F HA -0.307 4.220 4.527 -0.000 0.000 0.298 203 F C 2.409 178.176 175.800 -0.056 0.000 1.105 203 F CA 2.236 60.226 58.000 -0.016 0.000 1.239 203 F CB -0.195 38.816 39.000 0.018 0.000 0.991 203 F HN 0.286 nan 8.300 nan 0.000 0.474 204 N N -0.311 118.478 118.700 0.150 0.000 2.104 204 N HA -0.252 4.488 4.740 -0.000 0.000 0.190 204 N C 1.826 177.336 175.510 -0.000 0.000 1.024 204 N CA 2.029 55.094 53.050 0.024 0.000 0.853 204 N CB -0.288 38.161 38.487 -0.064 0.000 1.008 204 N HN 0.331 nan 8.380 nan 0.000 0.424 205 S N -0.960 114.735 115.700 -0.009 0.000 2.395 205 S HA 0.061 4.531 4.470 -0.000 0.000 0.225 205 S C 1.828 176.396 174.600 -0.053 0.000 1.027 205 S CA 0.376 58.561 58.200 -0.025 0.000 0.965 205 S CB -0.135 63.054 63.200 -0.018 0.000 0.812 205 S HN 0.135 nan 8.310 nan 0.000 0.482 206 K N 1.231 121.576 120.400 -0.092 0.000 2.366 206 K HA 0.273 4.593 4.320 -0.000 0.000 0.198 206 K C -0.088 176.414 176.600 -0.164 0.000 1.044 206 K CA 0.190 56.393 56.287 -0.140 0.000 0.973 206 K CB 0.001 32.383 32.500 -0.197 0.000 0.767 206 K HN 0.386 nan 8.250 nan 0.000 0.475 207 V N 1.543 121.369 119.914 -0.147 0.000 2.495 207 V HA 0.208 4.327 4.120 -0.000 0.000 0.298 207 V C -0.202 175.874 176.094 -0.029 0.000 1.031 207 V CA -1.087 61.147 62.300 -0.109 0.000 0.871 207 V CB 1.648 33.403 31.823 -0.114 0.000 0.988 207 V HN 0.004 nan 8.190 nan 0.000 0.432 208 N N 2.900 121.589 118.700 -0.019 0.000 3.271 208 N HA 0.609 5.349 4.740 -0.000 0.000 0.303 208 N C -0.462 175.063 175.510 0.025 0.000 1.415 208 N CA 0.218 53.269 53.050 0.002 0.000 1.159 208 N CB 0.391 38.875 38.487 -0.006 0.000 1.432 208 N HN 1.009 nan 8.380 nan 0.000 0.521 209 A N 0.995 123.843 122.820 0.046 0.000 2.604 209 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 209 A C -2.822 174.811 177.584 0.082 0.000 1.067 209 A CA -1.189 50.889 52.037 0.067 0.000 0.683 209 A CB 0.756 19.802 19.000 0.077 0.000 1.281 209 A HN 0.233 nan 8.150 nan 0.000 0.407 210 P HA 0.346 nan 4.420 nan 0.000 0.266 210 P C -0.946 176.415 177.300 0.103 0.000 1.193 210 P CA 0.295 63.452 63.100 0.094 0.000 0.770 210 P CB 0.297 32.078 31.700 0.135 0.000 0.836 211 L N 2.563 123.819 121.223 0.055 0.000 2.317 211 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 211 L C 0.281 177.297 176.870 0.243 0.000 1.024 211 L CA -0.906 53.975 54.840 0.068 0.000 0.810 211 L CB 1.326 43.225 42.059 -0.268 0.000 1.240 211 L HN 0.296 nan 8.230 nan 0.000 0.427 212 L N 2.601 123.946 121.223 0.203 0.000 2.360 212 L HA 0.866 5.206 4.340 -0.000 0.000 0.271 212 L C -0.399 176.336 176.870 -0.225 0.000 1.057 212 L CA -0.301 54.529 54.840 -0.017 0.000 0.803 212 L CB 1.614 43.578 42.059 -0.159 0.000 1.207 212 L HN 0.722 nan 8.230 nan 0.000 0.445 213 A N 3.180 125.598 122.820 -0.668 0.000 2.343 213 A HA 0.506 4.826 4.320 -0.000 0.000 0.316 213 A C -0.921 176.054 177.584 -1.015 0.000 1.104 213 A CA -0.735 50.638 52.037 -1.107 0.000 0.768 213 A CB 1.179 19.120 19.000 -1.765 0.000 1.213 213 A HN 0.808 nan 8.150 nan 0.000 0.456 217 E N 1.923 122.100 120.200 -0.039 0.000 2.301 217 E HA 0.589 4.939 4.350 -0.000 0.000 0.275 217 E C -0.112 176.400 176.600 -0.146 0.000 1.030 217 E CA -0.316 55.973 56.400 -0.185 0.000 0.852 217 E CB 0.070 29.515 29.700 -0.425 0.000 1.060 217 E HN 0.613 nan 8.360 nan 0.000 0.401 218 F N -0.461 119.587 119.950 0.164 0.000 2.988 218 F HA -0.210 4.317 4.527 -0.000 0.000 0.287 218 F C 0.863 176.680 175.800 0.028 0.000 0.781 218 F CA 0.862 58.921 58.000 0.098 0.000 1.221 218 F CB -1.840 37.213 39.000 0.087 0.000 1.392 218 F HN 0.553 nan 8.300 nan 0.000 0.425 219 G N 0.611 109.447 108.800 0.060 0.000 2.940 219 G HA2 0.565 4.525 3.960 -0.000 0.000 0.164 219 G HA3 0.565 4.525 3.960 -0.000 0.000 0.164 219 G C 0.680 175.575 174.900 -0.007 0.000 1.326 219 G CA -0.217 44.902 45.100 0.031 0.000 1.020 219 G HN 0.307 nan 8.290 nan 0.000 0.586 220 K N -0.432 119.965 120.400 -0.006 0.000 2.440 220 K HA 0.260 4.580 4.320 -0.000 0.000 0.206 220 K C -0.460 176.146 176.600 0.010 0.000 1.025 220 K CA -0.055 56.239 56.287 0.011 0.000 1.135 220 K CB 0.463 32.986 32.500 0.039 0.000 0.856 220 K HN 0.146 nan 8.250 nan 0.000 0.502 221 T N 3.156 117.674 114.554 -0.060 0.000 2.786 221 T HA 0.346 4.696 4.350 -0.000 0.000 0.283 221 T C -2.605 171.966 174.700 -0.215 0.000 0.992 221 T CA -1.589 60.491 62.100 -0.035 0.000 0.954 221 T CB 1.825 70.676 68.868 -0.029 0.000 0.934 221 T HN 0.024 nan 8.240 nan 0.000 0.440 222 P HA 0.130 nan 4.420 nan 0.000 0.270 222 P C -0.676 176.378 177.300 -0.409 0.000 1.223 222 P CA -0.395 62.490 63.100 -0.358 0.000 0.785 222 P CB 0.270 31.705 31.700 -0.441 0.000 0.923 223 Y N 0.396 120.577 120.300 -0.199 0.000 2.623 223 Y HA 0.161 4.710 4.550 -0.001 0.000 0.341 223 Y C 0.303 176.131 175.900 -0.120 0.000 1.292 223 Y CA -0.006 58.044 58.100 -0.083 0.000 1.840 223 Y CB -1.375 37.041 38.460 -0.073 0.000 1.865 223 Y HN 0.260 nan 8.280 nan 0.000 0.440 224 Y N 0.136 120.431 120.300 -0.009 0.000 2.411 224 Y HA 0.099 4.648 4.550 -0.001 0.000 0.333 224 Y C 1.211 177.110 175.900 -0.001 0.000 1.186 224 Y CA -0.561 57.359 58.100 -0.299 0.000 1.381 224 Y CB 0.616 38.297 38.460 -1.299 0.000 1.273 224 Y HN 0.394 nan 8.280 nan 0.000 0.546 225 S N 1.133 116.925 115.700 0.153 0.000 2.589 225 S HA 0.299 4.769 4.470 -0.000 0.000 0.265 225 S C 1.231 176.040 174.600 0.348 0.000 1.342 225 S CA -0.438 57.898 58.200 0.227 0.000 1.005 225 S CB 1.093 64.373 63.200 0.134 0.000 0.909 225 S HN 0.847 nan 8.310 nan 0.000 0.555 226 A N 0.361 123.389 122.820 0.348 0.000 1.969 226 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 226 A C 2.065 179.790 177.584 0.236 0.000 1.169 226 A CA 1.701 53.940 52.037 0.337 0.000 0.635 226 A CB -1.075 18.079 19.000 0.257 0.000 0.810 226 A HN 0.918 nan 8.150 nan 0.000 0.445 227 E N 0.241 120.537 120.200 0.161 0.000 2.150 227 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 227 E C 1.805 178.457 176.600 0.086 0.000 0.985 227 E CA 1.580 58.044 56.400 0.106 0.000 0.814 227 E CB -0.204 29.542 29.700 0.077 0.000 0.752 227 E HN 0.706 nan 8.360 nan 0.000 0.466 228 E N -1.079 119.158 120.200 0.061 0.000 2.028 228 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 228 E C 1.696 178.239 176.600 -0.096 0.000 0.988 228 E CA 1.152 57.531 56.400 -0.034 0.000 0.799 228 E CB -0.228 29.435 29.700 -0.062 0.000 0.755 228 E HN 0.273 nan 8.360 nan 0.000 0.447 229 F N 0.661 120.580 119.950 -0.053 0.000 2.202 229 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 229 F C 2.228 178.063 175.800 0.059 0.000 1.082 229 F CA 1.100 59.026 58.000 -0.123 0.000 1.313 229 F CB -0.474 38.348 39.000 -0.296 0.000 1.024 229 F HN 0.068 nan 8.300 nan 0.000 0.495 230 A N -0.403 122.547 122.820 0.217 0.000 1.968 230 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 230 A C 1.208 178.863 177.584 0.119 0.000 1.169 230 A CA 0.733 52.867 52.037 0.161 0.000 0.638 230 A CB -0.911 18.157 19.000 0.114 0.000 0.812 230 A HN 0.409 nan 8.150 nan 0.000 0.446 234 F N 1.860 121.815 119.950 0.009 0.000 2.436 234 F HA 0.650 5.176 4.527 -0.000 0.000 0.340 234 F C 0.668 176.456 175.800 -0.021 0.000 1.113 234 F CA -0.541 57.443 58.000 -0.028 0.000 1.022 234 F CB 1.790 40.741 39.000 -0.081 0.000 1.128 234 F HN -0.025 nan 8.300 nan 0.000 0.466 238 I N 3.974 124.047 120.570 -0.829 0.000 2.412 238 I HA 0.709 4.879 4.170 -0.000 0.000 0.296 238 I C -1.250 174.328 176.117 -0.898 0.000 0.987 238 I CA -0.565 60.281 61.300 -0.756 0.000 1.180 238 I CB 1.977 39.469 38.000 -0.845 0.000 1.340 238 I HN 0.636 nan 8.210 nan 0.000 0.455 239 Y N 5.469 125.546 120.300 -0.371 0.000 2.915 239 Y HA 0.410 4.960 4.550 -0.001 0.000 0.350 239 Y C -2.026 173.745 175.900 -0.215 0.000 1.061 239 Y CA -1.941 56.004 58.100 -0.259 0.000 1.179 239 Y CB 0.317 38.659 38.460 -0.196 0.000 1.180 239 Y HN 0.516 nan 8.280 nan 0.000 0.605 240 P HA -0.151 nan 4.420 nan 0.000 0.215 240 P C 1.160 178.517 177.300 0.095 0.000 1.157 240 P CA 1.290 64.329 63.100 -0.102 0.000 0.863 240 P CB 0.420 32.027 31.700 -0.155 0.000 0.787 241 V N -1.566 118.394 119.914 0.077 0.000 3.644 241 V HA -0.004 4.115 4.120 -0.000 0.000 0.267 241 V C 2.139 178.290 176.094 0.095 0.000 1.277 241 V CA 1.123 63.484 62.300 0.102 0.000 1.096 241 V CB -1.592 30.285 31.823 0.090 0.000 0.828 241 V HN 0.084 nan 8.190 nan 0.000 0.446 242 T N 1.688 116.294 114.554 0.087 0.000 2.649 242 T HA -0.318 4.032 4.350 -0.000 0.000 0.268 242 T C 2.228 176.972 174.700 0.074 0.000 1.036 242 T CA 2.480 64.623 62.100 0.071 0.000 1.157 242 T CB -0.469 68.430 68.868 0.052 0.000 0.861 242 T HN 0.745 nan 8.240 nan 0.000 0.445 243 S N 2.006 117.774 115.700 0.113 0.000 2.368 243 S HA -0.173 4.296 4.470 -0.000 0.000 0.226 243 S C 2.066 176.794 174.600 0.212 0.000 1.044 243 S CA 1.709 60.018 58.200 0.181 0.000 1.062 243 S CB -0.875 62.484 63.200 0.266 0.000 0.931 243 S HN 0.494 nan 8.310 nan 0.000 0.440 244 L N 0.633 121.914 121.223 0.096 0.000 2.291 244 L HA 0.188 4.528 4.340 -0.000 0.000 0.214 244 L C 2.637 179.439 176.870 -0.112 0.000 1.120 244 L CA 1.017 55.729 54.840 -0.213 0.000 0.799 244 L CB -0.278 41.550 42.059 -0.386 0.000 0.925 244 L HN 0.220 nan 8.230 nan 0.000 0.446 245 R N -0.414 120.073 120.500 -0.020 0.000 2.070 245 R HA -0.148 4.191 4.340 -0.000 0.000 0.227 245 R C 2.376 178.651 176.300 -0.041 0.000 1.147 245 R CA 2.326 58.427 56.100 0.002 0.000 0.924 245 R CB -0.686 29.662 30.300 0.081 0.000 0.827 245 R HN 0.449 nan 8.270 nan 0.000 0.431 246 V N -0.989 118.911 119.914 -0.024 0.000 2.317 246 V HA -0.285 3.835 4.120 -0.000 0.000 0.251 246 V C 2.125 178.129 176.094 -0.148 0.000 1.065 246 V CA 2.045 64.312 62.300 -0.056 0.000 1.049 246 V CB -1.373 30.434 31.823 -0.027 0.000 0.651 246 V HN 0.431 nan 8.190 nan 0.000 0.450 247 A N 0.948 123.647 122.820 -0.201 0.000 1.845 247 A HA 0.074 4.393 4.320 -0.000 0.000 0.215 247 A C 2.601 179.660 177.584 -0.875 0.000 1.195 247 A CA 2.835 54.590 52.037 -0.470 0.000 0.616 247 A CB -1.388 17.407 19.000 -0.341 0.000 0.832 247 A HN 1.076 nan 8.150 nan 0.000 0.443 248 A N -0.257 122.205 122.820 -0.597 0.000 1.917 248 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 248 A C 2.078 179.491 177.584 -0.285 0.000 1.182 248 A CA 2.667 54.445 52.037 -0.432 0.000 0.633 248 A CB -0.475 18.429 19.000 -0.160 0.000 0.819 248 A HN 0.457 nan 8.150 nan 0.000 0.448 249 K N 0.031 120.306 120.400 -0.208 0.000 2.147 249 K HA 0.054 4.374 4.320 -0.000 0.000 0.205 249 K C 1.881 178.406 176.600 -0.125 0.000 1.049 249 K CA 1.502 57.719 56.287 -0.115 0.000 0.936 249 K CB -0.510 31.948 32.500 -0.070 0.000 0.722 249 K HN 0.363 nan 8.250 nan 0.000 0.446 250 A N -0.478 122.223 122.820 -0.199 0.000 1.929 250 A HA -0.085 4.234 4.320 -0.000 0.000 0.216 250 A C 1.780 179.291 177.584 -0.122 0.000 1.176 250 A CA 1.101 53.051 52.037 -0.146 0.000 0.628 250 A CB -0.754 18.167 19.000 -0.132 0.000 0.816 250 A HN 0.317 nan 8.150 nan 0.000 0.444 251 Y N 0.340 120.467 120.300 -0.288 0.000 2.128 251 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 251 Y C 2.410 177.968 175.900 -0.571 0.000 1.154 251 Y CA 0.896 58.607 58.100 -0.648 0.000 1.149 251 Y CB -1.220 37.027 38.460 -0.355 0.000 0.976 251 Y HN 0.649 nan 8.280 nan 0.000 0.505 252 E N 0.413 120.610 120.200 -0.005 0.000 2.070 252 E HA -0.296 4.053 4.350 -0.000 0.000 0.197 252 E C 1.822 178.436 176.600 0.024 0.000 1.004 252 E CA 1.799 58.241 56.400 0.070 0.000 0.805 252 E CB -0.222 29.507 29.700 0.049 0.000 0.744 252 E HN 0.383 nan 8.360 nan 0.000 0.451 253 N N 0.032 118.711 118.700 -0.035 0.000 2.058 253 N HA -0.152 4.587 4.740 -0.000 0.000 0.191 253 N C 1.755 177.255 175.510 -0.017 0.000 1.037 253 N CA 1.389 54.427 53.050 -0.020 0.000 0.848 253 N CB -0.429 38.038 38.487 -0.034 0.000 1.021 253 N HN 0.111 nan 8.380 nan 0.000 0.422 254 V N -0.019 119.841 119.914 -0.090 0.000 2.515 254 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 254 V C 1.434 177.567 176.094 0.064 0.000 1.058 254 V CA 1.432 63.693 62.300 -0.065 0.000 1.064 254 V CB -0.528 31.214 31.823 -0.135 0.000 0.675 254 V HN 0.155 nan 8.190 nan 0.000 0.461 255 F N 0.970 120.951 119.950 0.051 0.000 2.128 255 F HA -0.053 4.474 4.527 -0.000 0.000 0.295 255 F C 2.647 178.461 175.800 0.024 0.000 1.100 255 F CA 1.694 59.713 58.000 0.032 0.000 1.260 255 F CB -1.787 37.235 39.000 0.037 0.000 1.009 255 F HN 0.164 nan 8.300 nan 0.000 0.476 256 T N 1.173 115.855 114.554 0.213 0.000 2.665 256 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 256 T C 2.080 176.834 174.700 0.091 0.000 1.035 256 T CA 1.276 63.448 62.100 0.120 0.000 1.151 256 T CB -0.710 68.207 68.868 0.081 0.000 0.862 256 T HN -0.021 nan 8.240 nan 0.000 0.438 257 L N 0.798 122.071 121.223 0.083 0.000 1.951 257 L HA -0.075 4.265 4.340 -0.000 0.000 0.222 257 L C 2.426 179.336 176.870 0.066 0.000 1.078 257 L CA 1.460 56.337 54.840 0.061 0.000 0.778 257 L CB -1.203 40.886 42.059 0.051 0.000 0.893 257 L HN 0.263 nan 8.230 nan 0.000 0.436 258 I N -0.817 119.807 120.570 0.090 0.000 2.091 258 I HA -0.425 3.745 4.170 -0.000 0.000 0.240 258 I C 2.535 178.685 176.117 0.055 0.000 1.046 258 I CA 1.792 63.139 61.300 0.078 0.000 1.306 258 I CB -0.384 37.684 38.000 0.113 0.000 1.018 258 I HN 0.261 nan 8.210 nan 0.000 0.404 259 K N 1.161 121.598 120.400 0.063 0.000 2.034 259 K HA -0.257 4.063 4.320 -0.000 0.000 0.214 259 K C 1.880 178.497 176.600 0.028 0.000 1.051 259 K CA 2.388 58.697 56.287 0.036 0.000 0.931 259 K CB -0.310 32.215 32.500 0.040 0.000 0.715 259 K HN 0.664 nan 8.250 nan 0.000 0.446 260 E N -1.788 118.432 120.200 0.034 0.000 2.400 260 E HA -0.033 4.316 4.350 -0.000 0.000 0.195 260 E C 1.307 177.920 176.600 0.021 0.000 1.012 260 E CA 1.156 57.570 56.400 0.024 0.000 0.875 260 E CB 0.064 29.779 29.700 0.025 0.000 0.859 260 E HN 0.402 nan 8.360 nan 0.000 0.498 261 T N -3.278 111.290 114.554 0.025 0.000 3.015 261 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 261 T C 1.623 176.334 174.700 0.018 0.000 1.057 261 T CA 0.568 62.679 62.100 0.020 0.000 1.066 261 T CB 0.587 69.467 68.868 0.021 0.000 0.959 261 T HN 0.366 nan 8.240 nan 0.000 0.488 262 G N 0.215 109.027 108.800 0.021 0.000 2.157 262 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.248 262 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.248 262 G C 0.088 175.001 174.900 0.021 0.000 0.979 262 G CA 0.268 45.379 45.100 0.018 0.000 0.650 262 G HN 1.038 nan 8.290 nan 0.000 0.529 263 S N -0.853 114.863 115.700 0.026 0.000 2.550 263 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 263 S C 0.734 175.355 174.600 0.035 0.000 1.145 263 S CA 0.413 58.629 58.200 0.027 0.000 0.852 263 S CB 1.426 64.638 63.200 0.019 0.000 1.119 263 S HN 0.590 nan 8.310 nan 0.000 0.465 264 Q N 2.467 122.289 119.800 0.036 0.000 2.403 264 Q HA 0.040 4.380 4.340 -0.000 0.000 0.203 264 Q C 0.920 176.934 176.000 0.023 0.000 0.932 264 Q CA 0.337 56.162 55.803 0.037 0.000 0.945 264 Q CB -0.469 28.293 28.738 0.041 0.000 1.045 264 Q HN 0.805 nan 8.270 nan 0.000 0.511 265 K N 0.558 120.970 120.400 0.019 0.000 2.442 265 K HA -0.145 4.175 4.320 -0.000 0.000 0.199 265 K C -0.048 176.558 176.600 0.010 0.000 1.044 265 K CA 1.737 58.032 56.287 0.013 0.000 0.941 265 K CB 0.013 32.520 32.500 0.011 0.000 0.759 265 K HN 0.163 nan 8.250 nan 0.000 0.472 266 D N 0.566 120.973 120.400 0.012 0.000 2.379 266 D HA 0.100 4.740 4.640 -0.000 0.000 0.208 266 D C 1.089 177.392 176.300 0.006 0.000 1.065 266 D CA 0.376 54.381 54.000 0.008 0.000 0.848 266 D CB 0.605 41.411 40.800 0.009 0.000 0.949 266 D HN 0.359 nan 8.370 nan 0.000 0.509 267 A N 0.289 123.113 122.820 0.008 0.000 2.387 267 A HA 0.227 4.547 4.320 -0.000 0.000 0.234 267 A C 1.640 179.225 177.584 0.003 0.000 1.253 267 A CA -0.158 51.881 52.037 0.003 0.000 0.894 267 A CB -0.421 18.579 19.000 0.001 0.000 0.963 267 A HN 0.159 nan 8.150 nan 0.000 0.508 268 L N -0.055 121.171 121.223 0.004 0.000 2.131 268 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 268 L C 2.484 179.355 176.870 0.001 0.000 1.092 268 L CA 1.608 56.450 54.840 0.003 0.000 0.759 268 L CB -0.364 41.697 42.059 0.003 0.000 0.903 268 L HN 0.429 nan 8.230 nan 0.000 0.435 269 S N -1.023 114.676 115.700 -0.001 0.000 2.453 269 S HA -0.020 4.449 4.470 -0.000 0.000 0.231 269 S C 0.763 175.361 174.600 -0.002 0.000 1.005 269 S CA 0.279 58.478 58.200 -0.002 0.000 0.949 269 S CB -0.407 62.791 63.200 -0.004 0.000 0.774 269 S HN 0.416 nan 8.310 nan 0.000 0.510 273 T N 0.351 114.909 114.554 0.006 0.000 2.849 273 T HA 0.369 4.718 4.350 -0.000 0.000 0.284 273 T C 1.215 175.912 174.700 -0.005 0.000 1.004 273 T CA -0.407 61.691 62.100 -0.004 0.000 1.021 273 T CB 1.109 69.968 68.868 -0.016 0.000 1.013 273 T HN 0.715 nan 8.240 nan 0.000 0.527 274 R N 0.698 121.189 120.500 -0.015 0.000 2.134 274 R HA -0.158 4.181 4.340 -0.000 0.000 0.248 274 R C 2.849 179.132 176.300 -0.027 0.000 1.143 274 R CA 2.032 58.122 56.100 -0.017 0.000 0.957 274 R CB -0.907 29.371 30.300 -0.037 0.000 0.867 274 R HN 0.707 nan 8.270 nan 0.000 0.441 275 S N 0.669 116.329 115.700 -0.067 0.000 2.351 275 S HA -0.176 4.293 4.470 -0.000 0.000 0.220 275 S C 1.735 176.303 174.600 -0.054 0.000 1.035 275 S CA 1.534 59.658 58.200 -0.127 0.000 1.031 275 S CB -0.184 62.942 63.200 -0.124 0.000 0.928 275 S HN 0.417 nan 8.310 nan 0.000 0.433 276 E N 0.599 120.793 120.200 -0.010 0.000 2.118 276 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 276 E C 2.032 178.680 176.600 0.079 0.000 0.992 276 E CA 0.869 57.287 56.400 0.031 0.000 0.804 276 E CB -0.258 29.455 29.700 0.021 0.000 0.741 276 E HN 0.243 nan 8.360 nan 0.000 0.458 277 L N 0.900 122.169 121.223 0.078 0.000 1.943 277 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 277 L C 2.325 179.311 176.870 0.193 0.000 1.074 277 L CA 2.036 56.940 54.840 0.106 0.000 0.759 277 L CB -1.185 40.921 42.059 0.078 0.000 0.888 277 L HN 0.278 nan 8.230 nan 0.000 0.433 278 Y N -0.144 120.168 120.300 0.022 0.000 2.151 278 Y HA -0.360 4.190 4.550 -0.001 0.000 0.284 278 Y C 2.491 178.464 175.900 0.122 0.000 1.166 278 Y CA 1.779 59.914 58.100 0.058 0.000 1.163 278 Y CB -0.145 38.288 38.460 -0.046 0.000 0.974 278 Y HN 0.515 nan 8.280 nan 0.000 0.511 279 E N 0.752 121.442 120.200 0.817 0.000 2.031 279 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 279 E C 2.028 178.800 176.600 0.287 0.000 0.994 279 E CA 2.625 59.349 56.400 0.539 0.000 0.800 279 E CB -0.715 29.121 29.700 0.227 0.000 0.752 279 E HN 0.470 nan 8.360 nan 0.000 0.447 280 T N 0.182 114.857 114.554 0.202 0.000 2.759 280 T HA -0.141 4.208 4.350 -0.000 0.000 0.269 280 T C 1.324 176.105 174.700 0.134 0.000 1.042 280 T CA 1.338 63.520 62.100 0.137 0.000 1.140 280 T CB -0.232 68.699 68.868 0.105 0.000 0.864 280 T HN 0.101 nan 8.240 nan 0.000 0.455 281 I N 1.356 122.015 120.570 0.148 0.000 3.812 281 I HA 0.185 4.354 4.170 -0.000 0.000 0.319 281 I C 0.575 176.777 176.117 0.142 0.000 1.353 281 I CA -0.068 61.305 61.300 0.121 0.000 1.170 281 I CB -0.863 37.188 38.000 0.086 0.000 1.057 281 I HN 0.024 nan 8.210 nan 0.000 0.411 282 S N -0.460 115.332 115.700 0.152 0.000 3.521 282 S HA -0.312 4.158 4.470 -0.000 0.000 0.362 282 S C 1.346 176.019 174.600 0.121 0.000 1.044 282 S CA 1.158 59.451 58.200 0.154 0.000 1.091 282 S CB -2.215 61.083 63.200 0.163 0.000 0.908 282 S HN 0.686 nan 8.310 nan 0.000 0.473 283 Y N 1.475 121.583 120.300 -0.319 0.000 2.151 283 Y HA -0.298 4.251 4.550 -0.001 0.000 0.284 283 Y C 2.336 178.056 175.900 -0.300 0.000 1.166 283 Y CA 2.402 60.197 58.100 -0.509 0.000 1.163 283 Y CB -0.333 37.399 38.460 -1.213 0.000 0.974 283 Y HN 0.705 nan 8.280 nan 0.000 0.511 284 H N -0.325 118.588 119.070 -0.261 0.000 2.353 284 H HA -0.183 4.373 4.556 -0.001 0.000 0.298 284 H C 1.215 176.523 175.328 -0.034 0.000 1.103 284 H CA 1.870 57.944 56.048 0.044 0.000 1.293 284 H CB -0.001 29.904 29.762 0.237 0.000 1.372 284 H HN 0.453 nan 8.280 nan 0.000 0.501 285 D N -0.254 120.108 120.400 -0.065 0.000 2.224 285 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 285 D C 1.941 178.071 176.300 -0.284 0.000 0.965 285 D CA 0.503 54.389 54.000 -0.189 0.000 0.852 285 D CB -0.465 40.246 40.800 -0.149 0.000 0.947 285 D HN 0.364 nan 8.370 nan 0.000 0.494 286 F N 1.227 121.012 119.950 -0.275 0.000 2.293 286 F HA 0.017 4.543 4.527 -0.000 0.000 0.297 286 F C 2.434 178.043 175.800 -0.318 0.000 1.089 286 F CA 0.666 58.495 58.000 -0.284 0.000 1.377 286 F CB 0.131 38.928 39.000 -0.338 0.000 1.051 286 F HN -0.106 nan 8.300 nan 0.000 0.511 287 E N 0.671 120.730 120.200 -0.236 0.000 2.015 287 E HA -0.252 4.097 4.350 -0.000 0.000 0.191 287 E C 2.112 178.604 176.600 -0.180 0.000 0.991 287 E CA 1.565 57.830 56.400 -0.226 0.000 0.802 287 E CB -0.096 29.482 29.700 -0.203 0.000 0.759 287 E HN 0.559 nan 8.360 nan 0.000 0.447 288 E N 0.818 120.859 120.200 -0.265 0.000 2.273 288 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 288 E C 2.062 178.568 176.600 -0.156 0.000 1.002 288 E CA 1.126 57.387 56.400 -0.232 0.000 0.828 288 E CB -0.330 29.181 29.700 -0.315 0.000 0.747 288 E HN 0.202 nan 8.360 nan 0.000 0.491 289 L N 2.029 123.156 121.223 -0.161 0.000 1.993 289 L HA -0.138 4.201 4.340 -0.000 0.000 0.206 289 L C 2.163 178.981 176.870 -0.086 0.000 1.074 289 L CA 2.517 57.278 54.840 -0.131 0.000 0.746 289 L CB -0.768 41.191 42.059 -0.166 0.000 0.896 289 L HN 0.295 nan 8.230 nan 0.000 0.435 290 D N -1.563 118.795 120.400 -0.070 0.000 2.144 290 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 290 D C 1.669 177.945 176.300 -0.039 0.000 0.978 290 D CA 1.779 55.753 54.000 -0.044 0.000 0.833 290 D CB -0.101 40.680 40.800 -0.031 0.000 0.961 290 D HN 0.424 nan 8.370 nan 0.000 0.470 291 T N -0.232 114.293 114.554 -0.048 0.000 2.867 291 T HA 0.013 4.362 4.350 -0.000 0.000 0.268 291 T C 1.830 176.510 174.700 -0.033 0.000 1.057 291 T CA 1.337 63.417 62.100 -0.033 0.000 1.136 291 T CB -0.480 68.369 68.868 -0.031 0.000 0.874 291 T HN 0.394 nan 8.240 nan 0.000 0.466 292 G N 1.118 109.889 108.800 -0.048 0.000 2.408 292 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 292 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 292 G C 1.383 176.263 174.900 -0.033 0.000 1.150 292 G CA 0.423 45.498 45.100 -0.042 0.000 0.776 292 G HN 0.392 nan 8.290 nan 0.000 0.542 293 I N 1.751 122.300 120.570 -0.034 0.000 2.353 293 I HA 0.057 4.227 4.170 -0.000 0.000 0.248 293 I C 3.066 179.172 176.117 -0.018 0.000 1.119 293 I CA 0.667 61.951 61.300 -0.026 0.000 1.417 293 I CB -0.520 37.464 38.000 -0.026 0.000 1.078 293 I HN 0.205 nan 8.210 nan 0.000 0.421 294 A N -0.309 122.501 122.820 -0.017 0.000 1.930 294 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 294 A C 2.062 179.641 177.584 -0.008 0.000 1.175 294 A CA 1.356 53.387 52.037 -0.011 0.000 0.627 294 A CB -0.313 18.682 19.000 -0.008 0.000 0.815 294 A HN 0.139 nan 8.150 nan 0.000 0.443 295 K N 0.513 120.908 120.400 -0.009 0.000 2.487 295 K HA 0.074 4.394 4.320 -0.000 0.000 0.192 295 K C 0.746 177.342 176.600 -0.007 0.000 1.027 295 K CA 0.814 57.097 56.287 -0.006 0.000 1.054 295 K CB -0.554 31.943 32.500 -0.005 0.000 0.824 295 K HN 0.726 nan 8.250 nan 0.000 0.510 296 T N 0.000 114.548 114.554 -0.009 0.000 3.816 296 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 296 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 296 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 296 T HN 0.000 nan 8.240 nan 0.000 0.658