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 1p7g_1_X DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.591 174.600 -0.015 0.000 1.055 12 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 12 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 13 V N 4.186 124.092 119.914 -0.014 0.000 2.555 13 V HA 0.890 5.010 4.120 0.000 0.000 0.302 13 V C 0.077 176.171 176.094 -0.000 0.000 1.038 13 V CA -0.296 61.998 62.300 -0.009 0.000 0.887 13 V CB 1.785 33.599 31.823 -0.016 0.000 0.991 13 V HN 1.008 nan 8.190 nan 0.000 0.434 14 T N 0.110 114.667 114.554 0.005 0.000 3.071 14 T HA 0.652 5.002 4.350 0.000 0.000 0.311 14 T C -0.527 174.182 174.700 0.014 0.000 1.042 14 T CA -0.452 61.652 62.100 0.007 0.000 1.028 14 T CB 1.702 70.570 68.868 0.000 0.000 1.068 14 T HN 0.853 nan 8.240 nan 0.000 0.451 15 T N 0.801 115.366 114.554 0.018 0.000 2.885 15 T HA 0.697 5.047 4.350 0.000 0.000 0.285 15 T C -0.581 174.120 174.700 0.002 0.000 1.019 15 T CA -1.115 61.002 62.100 0.027 0.000 1.010 15 T CB 1.400 70.302 68.868 0.056 0.000 1.022 15 T HN 0.598 nan 8.240 nan 0.000 0.466 16 K N 2.506 122.894 120.400 -0.020 0.000 2.143 16 K HA 0.494 4.814 4.320 0.000 0.000 0.272 16 K C 0.001 176.508 176.600 -0.155 0.000 1.001 16 K CA -0.823 55.404 56.287 -0.100 0.000 0.915 16 K CB 1.033 33.446 32.500 -0.145 0.000 1.047 16 K HN 0.522 nan 8.250 nan 0.000 0.458 17 R N 1.648 122.038 120.500 -0.183 0.000 2.787 17 R HA 0.413 4.753 4.340 0.000 0.000 0.271 17 R C -0.231 175.881 176.300 -0.313 0.000 0.993 17 R CA -0.839 55.181 56.100 -0.134 0.000 0.993 17 R CB 0.363 30.650 30.300 -0.022 0.000 1.155 17 R HN 0.462 nan 8.270 nan 0.000 0.486 18 Y N -0.571 119.738 120.300 0.016 0.000 2.453 18 Y HA 0.489 5.040 4.550 0.000 0.000 0.326 18 Y C 1.025 176.881 175.900 -0.074 0.000 1.186 18 Y CA -0.415 57.691 58.100 0.009 0.000 1.200 18 Y CB 1.640 40.096 38.460 -0.006 0.000 1.247 18 Y HN 0.604 nan 8.280 nan 0.000 0.482 19 T N -0.843 113.753 114.554 0.070 0.000 2.900 19 T HA 0.493 4.844 4.350 0.000 0.000 0.303 19 T C -1.332 173.343 174.700 -0.042 0.000 1.142 19 T CA -0.989 61.100 62.100 -0.017 0.000 1.007 19 T CB 1.338 70.208 68.868 0.003 0.000 1.156 19 T HN 0.520 nan 8.240 nan 0.000 0.490 20 L N 3.855 125.003 121.223 -0.126 0.000 2.462 20 L HA 0.471 4.811 4.340 0.000 0.000 0.272 20 L C -2.167 174.674 176.870 -0.048 0.000 1.166 20 L CA -1.195 53.517 54.840 -0.213 0.000 0.880 20 L CB 0.019 41.885 42.059 -0.321 0.000 1.142 20 L HN 0.558 nan 8.230 nan 0.000 0.473 21 P HA 0.429 nan 4.420 nan 0.000 0.294 21 P C -2.784 174.611 177.300 0.158 0.000 1.294 21 P CA -1.835 61.355 63.100 0.149 0.000 0.827 21 P CB 0.867 32.729 31.700 0.270 0.000 0.992 22 P HA 0.138 nan 4.420 nan 0.000 0.271 22 P C 0.094 177.228 177.300 -0.276 0.000 1.233 22 P CA -0.004 63.040 63.100 -0.093 0.000 0.789 22 P CB 0.444 32.081 31.700 -0.105 0.000 0.951 23 L N 2.749 123.597 121.223 -0.625 0.000 2.439 23 L HA 0.208 4.549 4.340 0.000 0.000 0.261 23 L C -1.229 175.277 176.870 -0.606 0.000 1.153 23 L CA -1.410 52.949 54.840 -0.802 0.000 0.808 23 L CB 0.319 41.697 42.059 -1.135 0.000 1.126 23 L HN 0.349 nan 8.230 nan 0.000 0.460 24 P HA 0.054 nan 4.420 nan 0.000 0.249 24 P C -1.365 175.737 177.300 -0.329 0.000 1.229 24 P CA 0.595 63.438 63.100 -0.427 0.000 0.788 24 P CB 0.206 31.747 31.700 -0.265 0.000 1.072 25 Y N -3.819 116.390 120.300 -0.152 0.000 2.764 25 Y HA 0.725 5.275 4.550 0.000 0.000 0.331 25 Y C -0.575 175.189 175.900 -0.226 0.000 1.280 25 Y CA -2.956 55.061 58.100 -0.139 0.000 1.065 25 Y CB -0.020 38.395 38.460 -0.073 0.000 1.319 25 Y HN -0.230 nan 8.280 nan 0.000 0.453 26 A N 0.110 122.992 122.820 0.104 0.000 2.425 26 A HA 0.285 4.605 4.320 0.000 0.000 0.242 26 A C -0.094 177.528 177.584 0.063 0.000 1.077 26 A CA -0.253 51.772 52.037 -0.020 0.000 0.781 26 A CB -0.342 18.677 19.000 0.030 0.000 1.020 26 A HN 0.798 nan 8.150 nan 0.000 0.494 27 Y N 0.812 121.152 120.300 0.067 0.000 2.465 27 Y HA -0.204 4.346 4.550 0.000 0.000 0.289 27 Y C 1.915 177.881 175.900 0.110 0.000 1.150 27 Y CA 2.212 60.359 58.100 0.078 0.000 1.293 27 Y CB -0.424 38.058 38.460 0.036 0.000 0.977 27 Y HN 0.897 nan 8.280 nan 0.000 0.556 28 N N -1.519 117.314 118.700 0.222 0.000 2.205 28 N HA 0.175 4.915 4.740 0.000 0.000 0.201 28 N C 1.448 177.014 175.510 0.093 0.000 1.128 28 N CA 0.603 53.742 53.050 0.148 0.000 0.867 28 N CB -0.433 38.120 38.487 0.111 0.000 0.996 28 N HN 0.042 nan 8.380 nan 0.000 0.503 29 A N 0.562 123.429 122.820 0.080 0.000 2.131 29 A HA 0.033 4.353 4.320 0.000 0.000 0.220 29 A C 1.685 179.207 177.584 -0.102 0.000 1.158 29 A CA 0.827 52.853 52.037 -0.019 0.000 0.665 29 A CB -0.549 18.434 19.000 -0.029 0.000 0.795 29 A HN 0.381 nan 8.150 nan 0.000 0.460 30 L N -0.597 120.598 121.223 -0.045 0.000 2.640 30 L HA 0.118 4.459 4.340 0.000 0.000 0.230 30 L C 0.232 177.182 176.870 0.133 0.000 1.123 30 L CA -0.363 54.481 54.840 0.007 0.000 0.900 30 L CB -0.131 41.944 42.059 0.025 0.000 1.146 30 L HN 0.251 nan 8.230 nan 0.000 0.484 31 E N 2.009 122.260 120.200 0.086 0.000 2.437 31 E HA -0.037 4.314 4.350 0.000 0.000 0.263 31 E C -1.410 175.144 176.600 -0.077 0.000 1.030 31 E CA -0.663 55.760 56.400 0.039 0.000 0.934 31 E CB 0.758 30.474 29.700 0.026 0.000 0.943 31 E HN 0.058 nan 8.360 nan 0.000 0.444 32 P HA -0.034 nan 4.420 nan 0.000 0.245 32 P C 0.746 178.008 177.300 -0.064 0.000 1.203 32 P CA 0.571 63.569 63.100 -0.171 0.000 0.792 32 P CB 0.156 31.716 31.700 -0.233 0.000 0.997 33 Y N 1.414 121.818 120.300 0.174 0.000 2.069 33 Y HA -0.114 4.436 4.550 0.000 0.000 0.278 33 Y C 1.715 177.870 175.900 0.424 0.000 1.175 33 Y CA 0.971 59.244 58.100 0.288 0.000 1.134 33 Y CB -0.989 37.593 38.460 0.204 0.000 0.965 33 Y HN -0.109 nan 8.280 nan 0.000 0.498 34 I N 0.627 121.489 120.570 0.487 0.000 2.420 34 I HA 0.174 4.344 4.170 0.000 0.000 0.282 34 I C 0.044 176.364 176.117 0.338 0.000 1.019 34 I CA -0.937 60.656 61.300 0.489 0.000 1.130 34 I CB 1.241 39.550 38.000 0.515 0.000 1.262 34 I HN -0.013 nan 8.210 nan 0.000 0.454 35 S N 4.678 120.554 115.700 0.292 0.000 2.559 35 S HA 0.106 4.576 4.470 0.000 0.000 0.282 35 S C 1.376 176.101 174.600 0.207 0.000 1.336 35 S CA 0.245 58.563 58.200 0.197 0.000 1.037 35 S CB 1.392 64.683 63.200 0.152 0.000 0.853 35 S HN 0.737 nan 8.310 nan 0.000 0.523 36 A N 1.679 124.594 122.820 0.158 0.000 2.015 36 A HA -0.036 4.284 4.320 0.000 0.000 0.219 36 A C 2.145 179.801 177.584 0.120 0.000 1.163 36 A CA 1.463 53.599 52.037 0.165 0.000 0.646 36 A CB -0.928 18.150 19.000 0.130 0.000 0.806 36 A HN 1.031 nan 8.150 nan 0.000 0.448 37 E N -0.028 120.233 120.200 0.102 0.000 2.028 37 E HA -0.087 4.263 4.350 0.000 0.000 0.191 37 E C 0.704 177.366 176.600 0.102 0.000 0.988 37 E CA 0.328 56.770 56.400 0.069 0.000 0.799 37 E CB -0.194 29.547 29.700 0.069 0.000 0.755 37 E HN 0.628 nan 8.360 nan 0.000 0.447 41 L N 0.829 122.040 121.223 -0.021 0.000 2.005 41 L HA -0.144 4.196 4.340 0.000 0.000 0.207 41 L C 2.283 179.245 176.870 0.154 0.000 1.072 41 L CA 2.022 56.868 54.840 0.009 0.000 0.744 41 L CB -0.577 41.511 42.059 0.050 0.000 0.895 41 L HN 0.427 nan 8.230 nan 0.000 0.433 42 H N -1.498 117.733 119.070 0.270 0.000 2.353 42 H HA -0.260 4.296 4.556 0.000 0.000 0.298 42 H C 2.433 178.093 175.328 0.554 0.000 1.103 42 H CA 1.845 58.177 56.048 0.474 0.000 1.293 42 H CB 0.209 30.352 29.762 0.635 0.000 1.372 42 H HN 0.357 nan 8.280 nan 0.000 0.501 43 H N 0.241 119.541 119.070 0.383 0.000 2.329 43 H HA -0.039 4.517 4.556 0.000 0.000 0.306 43 H C 1.986 177.368 175.328 0.091 0.000 1.062 43 H CA 1.277 57.418 56.048 0.156 0.000 1.364 43 H CB 0.309 29.909 29.762 -0.271 0.000 1.409 43 H HN 0.500 nan 8.280 nan 0.000 0.519 44 Q N -0.115 119.687 119.800 0.002 0.000 2.230 44 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 44 Q C 1.926 177.829 176.000 -0.163 0.000 0.963 44 Q CA 0.741 56.474 55.803 -0.116 0.000 0.866 44 Q CB 0.506 29.214 28.738 -0.051 0.000 0.931 44 Q HN 0.315 nan 8.270 nan 0.000 0.452 45 K N -0.551 119.745 120.400 -0.173 0.000 2.218 45 K HA 0.072 4.392 4.320 0.000 0.000 0.214 45 K C 1.934 178.329 176.600 -0.342 0.000 1.033 45 K CA 0.583 56.698 56.287 -0.287 0.000 0.949 45 K CB -0.459 31.795 32.500 -0.409 0.000 0.993 45 K HN 0.204 nan 8.250 nan 0.000 0.464 46 H N 0.777 119.739 119.070 -0.180 0.000 2.256 46 H HA -0.122 4.434 4.556 0.000 0.000 0.299 46 H C 2.258 177.221 175.328 -0.607 0.000 1.071 46 H CA 1.862 57.671 56.048 -0.398 0.000 1.280 46 H CB -0.708 28.817 29.762 -0.396 0.000 1.370 46 H HN 0.454 nan 8.280 nan 0.000 0.490 47 H N 0.398 119.345 119.070 -0.206 0.000 2.319 47 H HA -0.211 4.345 4.556 0.000 0.000 0.297 47 H C 2.507 177.714 175.328 -0.201 0.000 1.097 47 H CA 1.557 57.507 56.048 -0.162 0.000 1.285 47 H CB 0.330 30.223 29.762 0.218 0.000 1.368 47 H HN 0.187 nan 8.280 nan 0.000 0.495 48 Q N 0.525 120.230 119.800 -0.159 0.000 2.135 48 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 48 Q C 2.468 178.352 176.000 -0.192 0.000 0.981 48 Q CA 1.726 57.395 55.803 -0.225 0.000 0.856 48 Q CB -0.713 27.887 28.738 -0.232 0.000 0.902 48 Q HN 0.568 nan 8.270 nan 0.000 0.425 49 G N -1.089 107.550 108.800 -0.268 0.000 2.422 49 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 49 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 49 G C 0.795 175.607 174.900 -0.148 0.000 1.146 49 G CA 0.921 45.877 45.100 -0.241 0.000 0.769 49 G HN 0.410 nan 8.290 nan 0.000 0.547 50 Y N 0.533 120.867 120.300 0.056 0.000 2.242 50 Y HA 0.010 4.560 4.550 0.000 0.000 0.291 50 Y C 2.926 178.795 175.900 -0.051 0.000 1.137 50 Y CA -0.100 58.060 58.100 0.099 0.000 1.181 50 Y CB -0.932 37.550 38.460 0.037 0.000 0.989 50 Y HN 0.044 nan 8.280 nan 0.000 0.527 51 V N 0.662 120.588 119.914 0.020 0.000 2.295 51 V HA -0.291 3.829 4.120 0.000 0.000 0.246 51 V C 1.938 177.969 176.094 -0.104 0.000 1.049 51 V CA 2.042 64.251 62.300 -0.151 0.000 1.024 51 V CB -0.576 31.100 31.823 -0.244 0.000 0.648 51 V HN 0.408 nan 8.190 nan 0.000 0.447 52 N N 1.044 119.674 118.700 -0.117 0.000 2.120 52 N HA -0.114 4.626 4.740 0.000 0.000 0.188 52 N C 1.884 177.295 175.510 -0.165 0.000 1.024 52 N CA 1.620 54.602 53.050 -0.113 0.000 0.852 52 N CB -0.901 37.519 38.487 -0.112 0.000 1.003 52 N HN 0.501 nan 8.380 nan 0.000 0.424 53 G N 0.546 109.137 108.800 -0.348 0.000 2.418 53 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 53 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 53 G C 1.661 176.401 174.900 -0.266 0.000 1.158 53 G CA 1.217 45.847 45.100 -0.783 0.000 0.771 53 G HN 0.459 nan 8.290 nan 0.000 0.545 54 A N 1.394 124.173 122.820 -0.067 0.000 1.877 54 A HA -0.115 4.205 4.320 0.000 0.000 0.216 54 A C 2.277 179.913 177.584 0.087 0.000 1.186 54 A CA 1.917 53.984 52.037 0.051 0.000 0.620 54 A CB -0.480 18.476 19.000 -0.073 0.000 0.822 54 A HN 0.355 nan 8.150 nan 0.000 0.443 55 N N 0.382 119.129 118.700 0.078 0.000 2.244 55 N HA -0.068 4.672 4.740 0.000 0.000 0.183 55 N C 1.832 177.382 175.510 0.066 0.000 1.016 55 N CA 1.365 54.477 53.050 0.104 0.000 0.866 55 N CB -0.533 37.997 38.487 0.072 0.000 0.980 55 N HN 0.490 nan 8.380 nan 0.000 0.430 56 A N 1.088 123.925 122.820 0.029 0.000 1.902 56 A HA 0.035 4.355 4.320 0.000 0.000 0.217 56 A C 2.382 180.006 177.584 0.067 0.000 1.181 56 A CA 1.828 53.884 52.037 0.032 0.000 0.623 56 A CB -0.716 18.286 19.000 0.003 0.000 0.818 56 A HN 0.306 nan 8.150 nan 0.000 0.443 57 A N -0.453 122.423 122.820 0.094 0.000 1.898 57 A HA 0.008 4.328 4.320 0.000 0.000 0.216 57 A C 2.141 179.790 177.584 0.108 0.000 1.181 57 A CA 1.389 53.494 52.037 0.113 0.000 0.620 57 A CB -0.588 18.501 19.000 0.148 0.000 0.819 57 A HN 0.450 nan 8.150 nan 0.000 0.442 58 L N -0.674 120.621 121.223 0.120 0.000 2.191 58 L HA -0.178 4.162 4.340 0.000 0.000 0.212 58 L C 2.592 179.524 176.870 0.104 0.000 1.103 58 L CA 1.557 56.473 54.840 0.127 0.000 0.769 58 L CB -0.222 41.933 42.059 0.161 0.000 0.908 58 L HN 0.492 nan 8.230 nan 0.000 0.438 59 E N 0.591 120.843 120.200 0.087 0.000 2.107 59 E HA -0.182 4.168 4.350 0.000 0.000 0.191 59 E C 2.015 178.663 176.600 0.081 0.000 0.982 59 E CA 1.363 57.806 56.400 0.072 0.000 0.809 59 E CB 0.081 29.814 29.700 0.055 0.000 0.756 59 E HN 0.273 nan 8.360 nan 0.000 0.459 60 K N -0.104 120.347 120.400 0.085 0.000 2.097 60 K HA -0.042 4.278 4.320 0.000 0.000 0.205 60 K C 2.207 178.887 176.600 0.134 0.000 1.050 60 K CA 1.257 57.598 56.287 0.091 0.000 0.938 60 K CB -0.151 32.391 32.500 0.070 0.000 0.718 60 K HN 0.174 nan 8.250 nan 0.000 0.442 61 L N 0.780 122.087 121.223 0.140 0.000 2.093 61 L HA -0.164 4.176 4.340 0.000 0.000 0.208 61 L C 2.567 179.562 176.870 0.207 0.000 1.085 61 L CA 1.183 56.144 54.840 0.201 0.000 0.755 61 L CB -0.274 41.883 42.059 0.164 0.000 0.904 61 L HN 0.258 nan 8.230 nan 0.000 0.435 62 E N 0.540 120.819 120.200 0.132 0.000 2.072 62 E HA -0.222 4.129 4.350 0.000 0.000 0.191 62 E C 2.123 178.769 176.600 0.077 0.000 0.985 62 E CA 1.081 57.534 56.400 0.087 0.000 0.801 62 E CB 0.172 29.910 29.700 0.064 0.000 0.750 62 E HN 0.326 nan 8.360 nan 0.000 0.452 63 K N -0.358 120.102 120.400 0.100 0.000 2.148 63 K HA -0.138 4.183 4.320 0.000 0.000 0.204 63 K C 1.945 178.619 176.600 0.122 0.000 1.050 63 K CA 1.063 57.404 56.287 0.090 0.000 0.942 63 K CB -0.185 32.370 32.500 0.091 0.000 0.724 63 K HN 0.181 nan 8.250 nan 0.000 0.446 64 F N 1.932 121.896 119.950 0.023 0.000 2.163 64 F HA -0.050 4.477 4.527 0.000 0.000 0.297 64 F C 1.904 177.717 175.800 0.021 0.000 1.094 64 F CA 1.157 59.170 58.000 0.022 0.000 1.290 64 F CB -0.053 38.963 39.000 0.026 0.000 1.017 64 F HN -0.207 nan 8.300 nan 0.000 0.483 65 R N 0.427 120.802 120.500 -0.207 0.000 2.152 65 R HA -0.078 4.262 4.340 0.000 0.000 0.232 65 R C 1.577 177.747 176.300 -0.217 0.000 1.117 65 R CA 1.214 57.135 56.100 -0.298 0.000 0.981 65 R CB -0.307 29.942 30.300 -0.084 0.000 0.870 65 R HN 0.268 nan 8.270 nan 0.000 0.451 66 K N 0.092 120.420 120.400 -0.120 0.000 2.504 66 K HA 0.074 4.394 4.320 0.000 0.000 0.199 66 K C 0.615 177.163 176.600 -0.087 0.000 1.028 66 K CA 0.400 56.641 56.287 -0.077 0.000 1.164 66 K CB 0.542 33.026 32.500 -0.027 0.000 0.877 66 K HN 0.305 nan 8.250 nan 0.000 0.508 67 G N 2.188 110.891 108.800 -0.161 0.000 2.337 67 G HA2 -0.310 3.650 3.960 0.000 0.000 0.290 67 G HA3 -0.310 3.650 3.960 0.000 0.000 0.290 67 G C 0.409 175.291 174.900 -0.030 0.000 1.003 67 G CA 0.827 45.854 45.100 -0.122 0.000 0.825 67 G HN 0.546 nan 8.290 nan 0.000 0.509 68 E N -0.689 119.511 120.200 0.001 0.000 2.460 68 E HA 0.480 4.830 4.350 0.000 0.000 0.200 68 E C 1.001 177.639 176.600 0.064 0.000 1.011 68 E CA 0.644 57.062 56.400 0.029 0.000 0.912 68 E CB 0.619 30.333 29.700 0.025 0.000 0.953 68 E HN 0.850 nan 8.360 nan 0.000 0.494 69 A N 1.121 124.011 122.820 0.115 0.000 2.547 69 A HA 0.349 4.669 4.320 0.000 0.000 0.297 69 A C -0.771 176.960 177.584 0.245 0.000 1.056 69 A CA -0.908 51.213 52.037 0.141 0.000 0.688 69 A CB 1.431 20.501 19.000 0.117 0.000 1.282 69 A HN -0.149 nan 8.150 nan 0.000 0.400 70 Q N 0.174 120.072 119.800 0.164 0.000 2.500 70 Q HA 0.578 4.918 4.340 0.000 0.000 0.215 70 Q C -0.501 175.501 176.000 0.004 0.000 1.062 70 Q CA 0.044 55.930 55.803 0.138 0.000 0.996 70 Q CB 1.210 29.986 28.738 0.064 0.000 1.239 70 Q HN 0.781 nan 8.270 nan 0.000 0.578 71 I N 0.206 120.656 120.570 -0.201 0.000 2.710 71 I HA 0.065 4.236 4.170 0.000 0.000 0.290 71 I C -1.419 174.538 176.117 -0.266 0.000 1.318 71 I CA -0.419 60.699 61.300 -0.303 0.000 1.045 71 I CB 2.174 39.802 38.000 -0.621 0.000 1.307 71 I HN 0.459 nan 8.210 nan 0.000 0.424 72 D N 7.421 127.729 120.400 -0.154 0.000 2.453 72 D HA 0.068 4.708 4.640 0.000 0.000 0.223 72 D C 1.048 177.273 176.300 -0.125 0.000 1.183 72 D CA -0.134 53.799 54.000 -0.112 0.000 0.933 72 D CB 0.861 41.624 40.800 -0.062 0.000 1.038 72 D HN 0.562 nan 8.370 nan 0.000 0.513 73 I N 4.470 124.938 120.570 -0.169 0.000 2.248 73 I HA -0.242 3.928 4.170 0.000 0.000 0.248 73 I C 2.330 178.409 176.117 -0.064 0.000 1.107 73 I CA 1.422 62.636 61.300 -0.143 0.000 1.373 73 I CB -0.184 37.730 38.000 -0.144 0.000 1.055 73 I HN 0.380 nan 8.210 nan 0.000 0.418 74 R N 0.190 120.660 120.500 -0.049 0.000 2.081 74 R HA -0.150 4.191 4.340 0.000 0.000 0.235 74 R C 2.257 178.548 176.300 -0.015 0.000 1.131 74 R CA 1.519 57.605 56.100 -0.024 0.000 0.960 74 R CB -0.401 29.886 30.300 -0.022 0.000 0.856 74 R HN 0.438 nan 8.270 nan 0.000 0.436 75 A N 0.189 122.996 122.820 -0.022 0.000 1.858 75 A HA -0.099 4.221 4.320 0.000 0.000 0.216 75 A C 2.258 179.849 177.584 0.011 0.000 1.190 75 A CA 1.644 53.676 52.037 -0.009 0.000 0.617 75 A CB -0.633 18.359 19.000 -0.014 0.000 0.827 75 A HN 0.224 nan 8.150 nan 0.000 0.443 76 V N 0.265 120.181 119.914 0.004 0.000 2.407 76 V HA -0.228 3.892 4.120 0.000 0.000 0.248 76 V C 2.509 178.635 176.094 0.053 0.000 1.055 76 V CA 1.845 64.164 62.300 0.031 0.000 1.049 76 V CB -0.741 31.087 31.823 0.008 0.000 0.662 76 V HN 0.546 nan 8.190 nan 0.000 0.455 77 L N -0.798 120.446 121.223 0.035 0.000 2.156 77 L HA -0.089 4.251 4.340 0.000 0.000 0.208 77 L C 2.730 179.637 176.870 0.062 0.000 1.095 77 L CA 1.237 56.107 54.840 0.050 0.000 0.770 77 L CB -0.577 41.502 42.059 0.034 0.000 0.914 77 L HN 0.230 nan 8.230 nan 0.000 0.439 78 R N 0.130 120.659 120.500 0.049 0.000 2.081 78 R HA -0.148 4.192 4.340 0.000 0.000 0.235 78 R C 1.883 178.235 176.300 0.087 0.000 1.131 78 R CA 1.526 57.657 56.100 0.052 0.000 0.960 78 R CB -0.246 30.065 30.300 0.019 0.000 0.856 78 R HN 0.336 nan 8.270 nan 0.000 0.436 79 D N 0.681 121.139 120.400 0.097 0.000 2.097 79 D HA -0.150 4.490 4.640 0.000 0.000 0.197 79 D C 1.837 178.285 176.300 0.246 0.000 0.984 79 D CA 0.820 54.919 54.000 0.166 0.000 0.826 79 D CB -0.285 40.639 40.800 0.206 0.000 0.973 79 D HN 0.033 nan 8.370 nan 0.000 0.460 80 L N 0.674 122.011 121.223 0.190 0.000 2.012 80 L HA -0.172 4.168 4.340 0.000 0.000 0.210 80 L C 2.316 179.260 176.870 0.124 0.000 1.073 80 L CA 1.713 56.653 54.840 0.166 0.000 0.748 80 L CB -0.875 41.253 42.059 0.116 0.000 0.891 80 L HN -0.068 nan 8.230 nan 0.000 0.431 81 S N -1.262 114.503 115.700 0.108 0.000 2.353 81 S HA -0.276 4.194 4.470 0.000 0.000 0.222 81 S C 2.045 176.700 174.600 0.091 0.000 1.035 81 S CA 1.637 59.887 58.200 0.084 0.000 1.025 81 S CB -0.752 62.503 63.200 0.090 0.000 0.902 81 S HN 0.539 nan 8.310 nan 0.000 0.440 82 F N 1.697 121.636 119.950 -0.018 0.000 2.046 82 F HA -0.138 4.389 4.527 0.000 0.000 0.297 82 F C 2.135 177.904 175.800 -0.052 0.000 1.123 82 F CA 2.518 60.484 58.000 -0.055 0.000 1.199 82 F CB -0.988 37.902 39.000 -0.183 0.000 0.972 82 F HN 0.398 nan 8.300 nan 0.000 0.474 83 H N -0.942 118.162 119.070 0.057 0.000 2.357 83 H HA -0.129 4.427 4.556 0.000 0.000 0.301 83 H C 2.001 177.248 175.328 -0.135 0.000 1.082 83 H CA 1.385 57.408 56.048 -0.042 0.000 1.342 83 H CB -0.330 29.543 29.762 0.186 0.000 1.389 83 H HN 0.316 nan 8.280 nan 0.000 0.511 84 L N 1.052 122.269 121.223 -0.010 0.000 2.046 84 L HA -0.174 4.166 4.340 0.000 0.000 0.208 84 L C 1.401 178.162 176.870 -0.182 0.000 1.077 84 L CA 1.784 56.537 54.840 -0.145 0.000 0.747 84 L CB -0.557 41.405 42.059 -0.162 0.000 0.896 84 L HN 0.174 nan 8.230 nan 0.000 0.432 85 N N -0.713 117.867 118.700 -0.200 0.000 2.188 85 N HA -0.095 4.645 4.740 0.000 0.000 0.184 85 N C 1.786 177.036 175.510 -0.434 0.000 1.018 85 N CA 1.139 54.034 53.050 -0.259 0.000 0.858 85 N CB -0.476 37.945 38.487 -0.109 0.000 0.989 85 N HN 0.498 nan 8.380 nan 0.000 0.426 86 G N -0.168 108.247 108.800 -0.642 0.000 2.422 86 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 86 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 86 G C 1.379 175.970 174.900 -0.515 0.000 1.146 86 G CA 1.158 45.511 45.100 -1.244 0.000 0.769 86 G HN 0.381 nan 8.290 nan 0.000 0.547 87 H N 0.974 119.861 119.070 -0.305 0.000 2.276 87 H HA 0.089 4.646 4.556 0.000 0.000 0.301 87 H C 2.541 177.806 175.328 -0.105 0.000 1.073 87 H CA 1.438 57.448 56.048 -0.063 0.000 1.311 87 H CB -0.526 29.242 29.762 0.010 0.000 1.379 87 H HN 0.284 nan 8.280 nan 0.000 0.494 88 I N 0.183 120.552 120.570 -0.334 0.000 2.118 88 I HA -0.318 3.852 4.170 0.000 0.000 0.241 88 I C 2.529 178.424 176.117 -0.371 0.000 1.070 88 I CA 1.503 62.570 61.300 -0.387 0.000 1.327 88 I CB -0.383 37.422 38.000 -0.326 0.000 1.034 88 I HN 0.255 nan 8.210 nan 0.000 0.405 89 L N -0.553 120.372 121.223 -0.496 0.000 2.131 89 L HA -0.230 4.110 4.340 0.000 0.000 0.210 89 L C 2.545 179.064 176.870 -0.584 0.000 1.092 89 L CA 1.337 55.719 54.840 -0.762 0.000 0.759 89 L CB -0.796 40.358 42.059 -1.509 0.000 0.903 89 L HN 0.307 nan 8.230 nan 0.000 0.435 90 H N -1.174 117.589 119.070 -0.511 0.000 2.428 90 H HA -0.051 4.505 4.556 0.000 0.000 0.296 90 H C 2.502 177.553 175.328 -0.463 0.000 1.062 90 H CA 1.253 56.953 56.048 -0.580 0.000 1.350 90 H CB 0.050 29.244 29.762 -0.947 0.000 1.403 90 H HN 0.146 nan 8.280 nan 0.000 0.533 91 S N -0.271 115.408 115.700 -0.034 0.000 2.442 91 S HA -0.070 4.400 4.470 0.000 0.000 0.236 91 S C 1.949 176.602 174.600 0.089 0.000 1.007 91 S CA 0.997 59.317 58.200 0.201 0.000 0.965 91 S CB -0.038 63.206 63.200 0.073 0.000 0.773 91 S HN 0.353 nan 8.310 nan 0.000 0.504 92 I N -0.505 120.040 120.570 -0.042 0.000 2.867 92 I HA 0.031 4.201 4.170 0.000 0.000 0.265 92 I C 1.916 178.068 176.117 0.058 0.000 1.162 92 I CA 0.384 61.682 61.300 -0.002 0.000 1.471 92 I CB -0.188 37.777 38.000 -0.058 0.000 1.123 92 I HN 0.172 nan 8.210 nan 0.000 0.440 93 F N 1.577 121.394 119.950 -0.222 0.000 2.095 93 F HA -0.204 4.323 4.527 0.000 0.000 0.298 93 F C 2.010 177.785 175.800 -0.041 0.000 1.104 93 F CA 1.469 59.353 58.000 -0.192 0.000 1.232 93 F CB -0.578 38.144 39.000 -0.464 0.000 0.987 93 F HN 0.020 nan 8.300 nan 0.000 0.475 94 W N 1.545 122.927 121.300 0.136 0.000 2.332 94 W HA -0.158 4.502 4.660 0.000 0.000 0.321 94 W C -0.116 176.413 176.519 0.016 0.000 1.219 94 W CA 0.994 58.352 57.345 0.020 0.000 1.277 94 W CB -2.341 27.132 29.460 0.022 0.000 1.161 94 W HN 0.012 nan 8.180 nan 0.000 0.476 95 P HA -0.124 nan 4.420 nan 0.000 0.226 95 P C -0.043 177.315 177.300 0.096 0.000 1.153 95 P CA 1.211 64.398 63.100 0.146 0.000 0.777 95 P CB -0.280 31.486 31.700 0.110 0.000 0.794 99 P HA 0.302 nan 4.420 nan 0.000 0.265 99 P C -2.426 174.838 177.300 -0.061 0.000 1.193 99 P CA -0.213 62.797 63.100 -0.150 0.000 0.765 99 P CB -0.183 31.463 31.700 -0.089 0.000 0.823 100 P HA -0.113 nan 4.420 nan 0.000 0.265 100 P C 1.107 178.422 177.300 0.024 0.000 1.167 100 P CA 1.913 65.041 63.100 0.046 0.000 0.760 100 P CB 0.079 31.873 31.700 0.158 0.000 0.783 101 G N 2.238 111.051 108.800 0.021 0.000 3.922 101 G HA2 -0.310 3.650 3.960 0.000 0.000 0.208 101 G HA3 -0.310 3.650 3.960 0.000 0.000 0.208 101 G C 1.227 176.131 174.900 0.006 0.000 1.491 101 G CA 0.544 45.655 45.100 0.018 0.000 1.017 101 G HN 0.621 nan 8.290 nan 0.000 0.603 102 K N 2.539 122.937 120.400 -0.002 0.000 2.148 102 K HA 0.304 4.624 4.320 0.000 0.000 0.204 102 K C 1.403 177.993 176.600 -0.017 0.000 1.050 102 K CA 1.898 58.183 56.287 -0.003 0.000 0.942 102 K CB -0.836 31.663 32.500 -0.002 0.000 0.724 102 K HN 1.009 nan 8.250 nan 0.000 0.446 103 G N -1.113 107.660 108.800 -0.045 0.000 2.434 103 G HA2 0.555 4.515 3.960 0.000 0.000 0.330 103 G HA3 0.555 4.515 3.960 0.000 0.000 0.330 103 G C -0.210 174.647 174.900 -0.071 0.000 1.155 103 G CA -0.342 44.701 45.100 -0.095 0.000 0.917 103 G HN 0.598 nan 8.290 nan 0.000 0.493 104 G N -1.163 107.584 108.800 -0.088 0.000 2.610 104 G HA2 0.547 4.507 3.960 0.000 0.000 0.304 104 G HA3 0.547 4.507 3.960 0.000 0.000 0.304 104 G C 0.650 175.626 174.900 0.128 0.000 1.309 104 G CA 0.470 45.565 45.100 -0.008 0.000 0.906 104 G HN 2.876 nan 8.290 nan 0.000 0.521 105 G N -1.112 107.765 108.800 0.128 0.000 2.782 105 G HA2 0.151 4.111 3.960 0.000 0.000 0.228 105 G HA3 0.151 4.111 3.960 0.000 0.000 0.228 105 G C -0.047 174.873 174.900 0.034 0.000 1.372 105 G CA 0.623 45.772 45.100 0.081 0.000 0.862 105 G HN 1.211 nan 8.290 nan 0.000 0.547 106 K N 1.476 121.723 120.400 -0.255 0.000 2.118 106 K HA 0.495 4.815 4.320 0.000 0.000 0.264 106 K C -1.775 174.218 176.600 -1.012 0.000 1.000 106 K CA -1.115 54.663 56.287 -0.849 0.000 0.929 106 K CB 1.433 33.534 32.500 -0.665 0.000 1.021 106 K HN 0.479 nan 8.250 nan 0.000 0.463 107 P HA 0.145 nan 4.420 nan 0.000 0.276 107 P C -0.473 176.405 177.300 -0.702 0.000 1.244 107 P CA -0.308 61.969 63.100 -1.370 0.000 0.801 107 P CB 1.260 31.751 31.700 -2.015 0.000 1.006 108 G N -1.223 107.331 108.800 -0.411 0.000 3.262 108 G HA2 0.611 4.572 3.960 0.000 0.000 0.229 108 G HA3 0.611 4.572 3.960 0.000 0.000 0.229 108 G C 0.139 174.928 174.900 -0.185 0.000 1.280 108 G CA -0.241 44.703 45.100 -0.260 0.000 0.951 108 G HN 0.766 nan 8.290 nan 0.000 0.589 109 G N -0.195 108.532 108.800 -0.123 0.000 2.578 109 G HA2 -0.256 3.704 3.960 0.000 0.000 0.284 109 G HA3 -0.256 3.704 3.960 0.000 0.000 0.284 109 G C 1.050 175.898 174.900 -0.086 0.000 1.283 109 G CA 0.766 45.815 45.100 -0.086 0.000 0.944 109 G HN 0.717 nan 8.290 nan 0.000 0.558 110 K N -0.709 119.655 120.400 -0.060 0.000 2.148 110 K HA 0.019 4.340 4.320 0.000 0.000 0.204 110 K C 2.542 179.117 176.600 -0.042 0.000 1.050 110 K CA 1.374 57.634 56.287 -0.046 0.000 0.942 110 K CB -0.500 31.980 32.500 -0.034 0.000 0.724 110 K HN 0.466 nan 8.250 nan 0.000 0.446 111 I N 1.679 122.218 120.570 -0.051 0.000 2.208 111 I HA -0.235 3.935 4.170 0.000 0.000 0.245 111 I C 1.995 178.022 176.117 -0.151 0.000 1.097 111 I CA 1.307 62.577 61.300 -0.051 0.000 1.363 111 I CB -0.536 37.453 38.000 -0.019 0.000 1.051 111 I HN 0.117 nan 8.210 nan 0.000 0.413 112 A N -0.101 122.581 122.820 -0.230 0.000 1.877 112 A HA -0.215 4.105 4.320 0.000 0.000 0.216 112 A C 2.037 179.527 177.584 -0.156 0.000 1.186 112 A CA 2.084 53.947 52.037 -0.291 0.000 0.620 112 A CB -0.932 17.882 19.000 -0.310 0.000 0.822 112 A HN 0.494 nan 8.150 nan 0.000 0.443 113 D N 0.095 120.431 120.400 -0.108 0.000 2.117 113 D HA -0.095 4.545 4.640 0.000 0.000 0.198 113 D C 1.965 178.234 176.300 -0.052 0.000 0.982 113 D CA 1.010 54.964 54.000 -0.076 0.000 0.828 113 D CB -0.339 40.420 40.800 -0.068 0.000 0.967 113 D HN 0.446 nan 8.370 nan 0.000 0.464 114 L N 0.469 121.695 121.223 0.005 0.000 2.141 114 L HA -0.058 4.283 4.340 0.000 0.000 0.209 114 L C 2.507 179.501 176.870 0.206 0.000 1.094 114 L CA 0.505 55.404 54.840 0.098 0.000 0.763 114 L CB -0.187 42.044 42.059 0.287 0.000 0.908 114 L HN 0.014 nan 8.230 nan 0.000 0.437 115 I N 0.033 120.701 120.570 0.163 0.000 2.315 115 I HA -0.254 3.916 4.170 0.000 0.000 0.248 115 I C 2.110 178.390 176.117 0.273 0.000 1.117 115 I CA 0.956 62.426 61.300 0.284 0.000 1.404 115 I CB -0.298 37.650 38.000 -0.087 0.000 1.071 115 I HN 0.367 nan 8.210 nan 0.000 0.419 116 N N 1.009 119.760 118.700 0.085 0.000 2.188 116 N HA -0.195 4.545 4.740 0.000 0.000 0.184 116 N C 1.763 177.274 175.510 0.001 0.000 1.018 116 N CA 1.098 54.179 53.050 0.051 0.000 0.858 116 N CB -0.263 38.213 38.487 -0.017 0.000 0.989 116 N HN 0.366 nan 8.380 nan 0.000 0.426 117 K N -0.056 120.276 120.400 -0.112 0.000 2.025 117 K HA -0.054 4.266 4.320 0.000 0.000 0.207 117 K C 1.335 177.720 176.600 -0.359 0.000 1.049 117 K CA 1.140 57.241 56.287 -0.310 0.000 0.933 117 K CB -0.091 32.069 32.500 -0.566 0.000 0.714 117 K HN -0.003 nan 8.250 nan 0.000 0.438 118 F N -0.725 119.188 119.950 -0.062 0.000 2.473 118 F HA 0.111 4.638 4.527 0.000 0.000 0.294 118 F C 1.322 176.859 175.800 -0.439 0.000 1.103 118 F CA 0.465 58.296 58.000 -0.282 0.000 1.442 118 F CB 0.143 38.883 39.000 -0.433 0.000 1.097 118 F HN -0.040 nan 8.300 nan 0.000 0.547 119 F N -1.165 118.948 119.950 0.271 0.000 2.706 119 F HA 0.420 4.947 4.527 0.000 0.000 0.308 119 F C 1.948 177.834 175.800 0.143 0.000 1.095 119 F CA 0.354 58.495 58.000 0.236 0.000 1.244 119 F CB 0.098 39.303 39.000 0.342 0.000 1.063 119 F HN 0.025 nan 8.300 nan 0.000 0.582 120 G N 0.714 109.640 108.800 0.210 0.000 2.267 120 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 120 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 120 G C 0.314 175.288 174.900 0.122 0.000 0.998 120 G CA 0.404 45.579 45.100 0.125 0.000 0.620 120 G HN 0.920 nan 8.290 nan 0.000 0.529 121 S N -2.467 113.345 115.700 0.185 0.000 2.701 121 S HA 0.487 4.957 4.470 0.000 0.000 0.267 121 S C 0.129 174.856 174.600 0.212 0.000 1.034 121 S CA 0.373 58.662 58.200 0.148 0.000 0.867 121 S CB 0.131 63.390 63.200 0.097 0.000 1.123 121 S HN 1.278 nan 8.310 nan 0.000 0.470 122 F N 1.936 121.870 119.950 -0.026 0.000 2.146 122 F HA 0.166 4.693 4.527 0.000 0.000 0.298 122 F C 2.060 177.853 175.800 -0.012 0.000 1.096 122 F CA 2.062 60.024 58.000 -0.064 0.000 1.275 122 F CB -0.780 38.107 39.000 -0.187 0.000 1.008 122 F HN 0.784 nan 8.300 nan 0.000 0.480 123 E N 0.550 120.717 120.200 -0.055 0.000 2.033 123 E HA -0.278 4.072 4.350 0.000 0.000 0.199 123 E C 2.121 178.633 176.600 -0.148 0.000 1.011 123 E CA 1.956 58.259 56.400 -0.162 0.000 0.815 123 E CB -0.461 29.207 29.700 -0.052 0.000 0.755 123 E HN 0.174 nan 8.360 nan 0.000 0.451 124 K N 0.278 120.673 120.400 -0.007 0.000 2.057 124 K HA -0.141 4.180 4.320 0.000 0.000 0.207 124 K C 1.928 178.541 176.600 0.022 0.000 1.049 124 K CA 1.259 57.575 56.287 0.048 0.000 0.931 124 K CB -0.720 31.873 32.500 0.155 0.000 0.714 124 K HN 0.200 nan 8.250 nan 0.000 0.440 125 F N 1.403 121.265 119.950 -0.146 0.000 2.126 125 F HA -0.167 4.361 4.527 0.000 0.000 0.299 125 F C 1.992 177.593 175.800 -0.332 0.000 1.096 125 F CA 2.078 59.810 58.000 -0.446 0.000 1.255 125 F CB -0.306 38.387 39.000 -0.513 0.000 0.997 125 F HN 0.062 nan 8.300 nan 0.000 0.479 126 K N 0.314 120.377 120.400 -0.563 0.000 2.147 126 K HA -0.246 4.074 4.320 0.000 0.000 0.205 126 K C 2.274 178.684 176.600 -0.317 0.000 1.049 126 K CA 1.682 57.509 56.287 -0.767 0.000 0.936 126 K CB -0.332 31.479 32.500 -1.148 0.000 0.722 126 K HN 0.549 nan 8.250 nan 0.000 0.446 127 E N 0.606 120.667 120.200 -0.231 0.000 2.028 127 E HA -0.239 4.111 4.350 0.000 0.000 0.191 127 E C 1.917 178.488 176.600 -0.049 0.000 0.988 127 E CA 1.252 57.596 56.400 -0.093 0.000 0.799 127 E CB 0.015 29.679 29.700 -0.060 0.000 0.755 127 E HN 0.360 nan 8.360 nan 0.000 0.447 128 E N -0.469 119.689 120.200 -0.070 0.000 2.077 128 E HA -0.203 4.148 4.350 0.000 0.000 0.193 128 E C 1.944 178.507 176.600 -0.062 0.000 0.989 128 E CA 1.064 57.448 56.400 -0.028 0.000 0.800 128 E CB -0.245 29.493 29.700 0.064 0.000 0.746 128 E HN 0.281 nan 8.360 nan 0.000 0.452 129 F N 0.797 120.547 119.950 -0.333 0.000 2.186 129 F HA -0.154 4.373 4.527 0.000 0.000 0.299 129 F C 2.416 178.179 175.800 -0.062 0.000 1.090 129 F CA 1.486 59.335 58.000 -0.251 0.000 1.307 129 F CB -0.196 38.537 39.000 -0.446 0.000 1.019 129 F HN -0.022 nan 8.300 nan 0.000 0.489 130 S N -0.133 115.727 115.700 0.266 0.000 2.356 130 S HA -0.208 4.262 4.470 0.000 0.000 0.223 130 S C 1.939 176.541 174.600 0.003 0.000 1.032 130 S CA 1.156 59.482 58.200 0.210 0.000 1.005 130 S CB -0.355 62.996 63.200 0.251 0.000 0.867 130 S HN 0.412 nan 8.310 nan 0.000 0.449 131 Q N 0.790 120.580 119.800 -0.017 0.000 2.135 131 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 131 Q C 2.465 178.404 176.000 -0.101 0.000 0.981 131 Q CA 1.452 57.225 55.803 -0.049 0.000 0.856 131 Q CB -0.627 28.093 28.738 -0.030 0.000 0.902 131 Q HN 0.562 nan 8.270 nan 0.000 0.425 132 A N 0.945 123.672 122.820 -0.156 0.000 1.858 132 A HA -0.106 4.214 4.320 0.000 0.000 0.216 132 A C 2.330 179.764 177.584 -0.250 0.000 1.190 132 A CA 2.070 53.980 52.037 -0.211 0.000 0.617 132 A CB -0.808 18.011 19.000 -0.302 0.000 0.827 132 A HN 0.380 nan 8.150 nan 0.000 0.443 133 A N -0.314 122.301 122.820 -0.341 0.000 1.933 133 A HA -0.161 4.159 4.320 0.000 0.000 0.218 133 A C 2.101 179.558 177.584 -0.213 0.000 1.175 133 A CA 1.830 53.673 52.037 -0.324 0.000 0.628 133 A CB -0.437 18.316 19.000 -0.412 0.000 0.814 133 A HN 0.557 nan 8.150 nan 0.000 0.444 134 K N -0.305 119.999 120.400 -0.161 0.000 2.148 134 K HA -0.033 4.287 4.320 0.000 0.000 0.204 134 K C 0.439 176.977 176.600 -0.104 0.000 1.050 134 K CA 1.094 57.309 56.287 -0.120 0.000 0.942 134 K CB -0.078 32.376 32.500 -0.077 0.000 0.724 134 K HN 0.373 nan 8.250 nan 0.000 0.446 135 N N 1.048 119.685 118.700 -0.104 0.000 2.320 135 N HA 0.055 4.795 4.740 0.000 0.000 0.237 135 N C -0.818 174.632 175.510 -0.100 0.000 1.129 135 N CA 0.052 53.049 53.050 -0.088 0.000 0.854 135 N CB 0.879 39.324 38.487 -0.071 0.000 1.083 135 N HN -0.122 nan 8.380 nan 0.000 0.504 136 V N 1.441 121.283 119.914 -0.121 0.000 2.521 136 V HA -0.005 4.115 4.120 0.000 0.000 0.286 136 V C 0.795 176.815 176.094 -0.124 0.000 1.034 136 V CA -0.191 62.032 62.300 -0.129 0.000 1.045 136 V CB 1.030 32.764 31.823 -0.149 0.000 0.974 136 V HN 0.229 nan 8.190 nan 0.000 0.480 137 E N 4.334 124.461 120.200 -0.122 0.000 2.194 137 E HA 0.500 4.850 4.350 0.000 0.000 0.284 137 E C 0.685 177.187 176.600 -0.164 0.000 1.035 137 E CA 0.656 56.983 56.400 -0.121 0.000 0.836 137 E CB 0.592 30.231 29.700 -0.101 0.000 1.070 137 E HN 0.975 nan 8.360 nan 0.000 0.401 138 G N 2.215 110.910 108.800 -0.175 0.000 2.525 138 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 138 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 138 G C -0.057 174.642 174.900 -0.336 0.000 1.238 138 G CA -0.285 44.666 45.100 -0.248 0.000 0.926 138 G HN 1.120 nan 8.290 nan 0.000 0.574 139 V N -1.383 118.202 119.914 -0.549 0.000 3.109 139 V HA 1.036 5.157 4.120 0.000 0.000 0.317 139 V C 1.130 176.788 176.094 -0.726 0.000 1.074 139 V CA 0.800 62.605 62.300 -0.826 0.000 1.033 139 V CB 0.919 31.768 31.823 -1.624 0.000 1.111 139 V HN 2.942 nan 8.190 nan 0.000 0.458 140 G N 0.009 108.425 108.800 -0.641 0.000 2.373 140 G HA2 0.308 4.268 3.960 0.000 0.000 0.250 140 G HA3 0.308 4.268 3.960 0.000 0.000 0.250 140 G C -2.110 172.777 174.900 -0.022 0.000 1.304 140 G CA -0.295 44.753 45.100 -0.086 0.000 0.948 140 G HN 1.024 nan 8.290 nan 0.000 0.474 141 W N -0.575 120.698 121.300 -0.045 0.000 3.038 141 W HA 0.827 5.488 4.660 0.000 0.000 0.347 141 W C -0.035 176.350 176.519 -0.224 0.000 1.219 141 W CA -0.242 57.030 57.345 -0.122 0.000 1.142 141 W CB 1.915 31.316 29.460 -0.097 0.000 1.484 141 W HN 1.202 nan 8.180 nan 0.000 0.586 142 A N 2.097 124.900 122.820 -0.028 0.000 2.343 142 A HA 0.902 5.222 4.320 0.000 0.000 0.308 142 A C -1.092 176.393 177.584 -0.164 0.000 1.092 142 A CA -0.751 51.075 52.037 -0.352 0.000 0.751 142 A CB 0.659 19.166 19.000 -0.821 0.000 1.203 142 A HN 0.760 nan 8.150 nan 0.000 0.452 143 I N -0.185 120.356 120.570 -0.048 0.000 2.969 143 I HA 0.820 4.990 4.170 0.000 0.000 0.307 143 I C -1.586 174.779 176.117 0.414 0.000 1.149 143 I CA -1.252 60.198 61.300 0.250 0.000 1.008 143 I CB 2.085 40.175 38.000 0.150 0.000 1.232 143 I HN 0.510 nan 8.210 nan 0.000 0.435 144 L N 6.093 127.653 121.223 0.562 0.000 2.313 144 L HA 0.776 5.116 4.340 0.000 0.000 0.283 144 L C -0.588 176.505 176.870 0.371 0.000 1.013 144 L CA -0.394 54.783 54.840 0.563 0.000 0.816 144 L CB 1.542 44.007 42.059 0.676 0.000 1.236 144 L HN 0.643 nan 8.230 nan 0.000 0.419 145 V N 2.551 122.652 119.914 0.311 0.000 3.001 145 V HA 0.574 4.694 4.120 0.000 0.000 0.314 145 V C -1.330 174.912 176.094 0.246 0.000 1.099 145 V CA -0.890 61.551 62.300 0.236 0.000 0.989 145 V CB 1.631 33.549 31.823 0.158 0.000 1.040 145 V HN 0.725 nan 8.190 nan 0.000 0.434 146 Y N 1.746 122.100 120.300 0.091 0.000 2.353 146 Y HA 0.553 5.103 4.550 0.000 0.000 0.340 146 Y C 0.266 176.181 175.900 0.026 0.000 0.972 146 Y CA -0.569 57.565 58.100 0.056 0.000 1.157 146 Y CB 1.324 39.825 38.460 0.067 0.000 1.157 146 Y HN 0.906 nan 8.280 nan 0.000 0.495 147 E N 9.399 129.362 120.200 -0.395 0.000 2.001 147 E HA 0.174 4.524 4.350 0.000 0.000 0.279 147 E C -2.005 174.342 176.600 -0.423 0.000 1.045 147 E CA -2.349 53.873 56.400 -0.296 0.000 0.833 147 E CB 1.210 30.765 29.700 -0.242 0.000 1.077 147 E HN 0.503 nan 8.360 nan 0.000 0.397 148 P HA -0.201 nan 4.420 nan 0.000 0.215 148 P C 1.579 178.826 177.300 -0.089 0.000 1.153 148 P CA 0.525 63.559 63.100 -0.109 0.000 0.853 148 P CB 0.368 32.084 31.700 0.026 0.000 0.788 149 L N 0.817 121.992 121.223 -0.079 0.000 1.956 149 L HA -0.137 4.204 4.340 0.000 0.000 0.216 149 L C 1.761 178.596 176.870 -0.060 0.000 1.073 149 L CA 2.153 56.961 54.840 -0.052 0.000 0.762 149 L CB -1.491 40.541 42.059 -0.045 0.000 0.889 149 L HN -0.130 nan 8.230 nan 0.000 0.433 150 E N 0.174 120.318 120.200 -0.094 0.000 2.451 150 E HA 0.086 4.436 4.350 0.000 0.000 0.194 150 E C -0.499 176.036 176.600 -0.108 0.000 1.027 150 E CA -0.026 56.329 56.400 -0.075 0.000 0.914 150 E CB -0.073 29.589 29.700 -0.063 0.000 1.054 150 E HN 0.536 nan 8.360 nan 0.000 0.461 151 E N 1.588 121.668 120.200 -0.200 0.000 2.513 151 E HA -0.253 4.098 4.350 0.000 0.000 0.156 151 E C -0.054 176.347 176.600 -0.331 0.000 1.740 151 E CA 0.530 56.738 56.400 -0.319 0.000 0.646 151 E CB -1.301 28.405 29.700 0.009 0.000 1.080 151 E HN 0.417 nan 8.360 nan 0.000 0.345 152 Q N 0.125 119.529 119.800 -0.660 0.000 2.575 152 Q HA 0.636 4.977 4.340 0.000 0.000 0.290 152 Q C -1.087 174.470 176.000 -0.738 0.000 0.963 152 Q CA -1.123 54.196 55.803 -0.807 0.000 0.783 152 Q CB 1.202 29.383 28.738 -0.928 0.000 1.467 152 Q HN 0.215 nan 8.270 nan 0.000 0.402 153 L N 1.683 122.395 121.223 -0.852 0.000 2.326 153 L HA 0.568 4.908 4.340 0.000 0.000 0.278 153 L C -0.612 176.157 176.870 -0.169 0.000 1.092 153 L CA -0.564 54.173 54.840 -0.171 0.000 0.810 153 L CB 0.736 42.941 42.059 0.243 0.000 1.153 153 L HN 0.510 nan 8.230 nan 0.000 0.439 154 L N 4.009 125.292 121.223 0.098 0.000 2.409 154 L HA 0.553 4.893 4.340 0.000 0.000 0.262 154 L C -0.729 176.334 176.870 0.322 0.000 0.992 154 L CA -0.533 54.397 54.840 0.150 0.000 0.817 154 L CB 2.856 44.927 42.059 0.021 0.000 1.350 154 L HN 0.459 nan 8.230 nan 0.000 0.411 155 I N 3.199 123.978 120.570 0.350 0.000 2.359 155 I HA 0.464 4.634 4.170 0.000 0.000 0.294 155 I C -0.721 175.467 176.117 0.118 0.000 0.987 155 I CA -0.416 61.057 61.300 0.289 0.000 1.225 155 I CB 1.519 39.683 38.000 0.273 0.000 1.366 155 I HN 0.316 nan 8.210 nan 0.000 0.466 156 L N 6.040 127.296 121.223 0.055 0.000 2.381 156 L HA 0.457 4.797 4.340 0.000 0.000 0.268 156 L C -0.544 176.280 176.870 -0.077 0.000 0.997 156 L CA -0.732 54.104 54.840 -0.007 0.000 0.818 156 L CB 2.190 44.256 42.059 0.011 0.000 1.310 156 L HN 0.526 nan 8.230 nan 0.000 0.416 157 Q N 2.960 122.706 119.800 -0.089 0.000 2.256 157 Q HA 0.506 4.846 4.340 0.000 0.000 0.254 157 Q C -1.039 174.898 176.000 -0.104 0.000 0.916 157 Q CA -0.604 55.134 55.803 -0.109 0.000 0.932 157 Q CB 2.181 30.857 28.738 -0.104 0.000 1.207 157 Q HN 0.317 nan 8.270 nan 0.000 0.426 158 I N 2.564 123.085 120.570 -0.080 0.000 2.433 158 I HA 0.323 4.493 4.170 0.000 0.000 0.292 158 I C -0.063 176.051 176.117 -0.006 0.000 1.001 158 I CA -0.501 60.741 61.300 -0.098 0.000 1.119 158 I CB 1.701 39.627 38.000 -0.125 0.000 1.289 158 I HN 0.592 nan 8.210 nan 0.000 0.438 159 E N 5.419 125.593 120.200 -0.042 0.000 2.204 159 E HA 0.426 4.776 4.350 0.000 0.000 0.276 159 E C -0.091 176.515 176.600 0.011 0.000 0.974 159 E CA -0.519 55.844 56.400 -0.061 0.000 0.815 159 E CB 1.628 31.270 29.700 -0.096 0.000 1.119 159 E HN 0.402 nan 8.360 nan 0.000 0.393 160 K N 0.513 120.869 120.400 -0.073 0.000 1.751 160 K HA -0.357 3.963 4.320 0.000 0.000 0.134 160 K C 0.661 177.534 176.600 0.454 0.000 1.167 160 K CA 1.989 58.329 56.287 0.088 0.000 0.330 160 K CB -0.719 31.899 32.500 0.197 0.000 0.663 160 K HN 0.770 nan 8.250 nan 0.000 0.817 161 H N -0.374 118.960 119.070 0.439 0.000 3.583 161 H HA 0.101 4.657 4.556 0.000 0.000 0.251 161 H C 0.969 176.339 175.328 0.071 0.000 1.060 161 H CA 0.327 56.504 56.048 0.215 0.000 1.159 161 H CB 0.362 30.013 29.762 -0.184 0.000 1.496 161 H HN 0.490 nan 8.280 nan 0.000 0.540 162 N N 0.863 119.689 118.700 0.211 0.000 2.177 162 N HA 0.086 4.826 4.740 0.000 0.000 0.218 162 N C -0.153 175.413 175.510 0.094 0.000 1.182 162 N CA -0.029 53.133 53.050 0.187 0.000 0.882 162 N CB 0.575 39.166 38.487 0.174 0.000 1.052 162 N HN 0.207 nan 8.380 nan 0.000 0.519 166 A N 1.303 124.201 122.820 0.130 0.000 2.260 166 A HA 0.668 4.988 4.320 0.000 0.000 0.308 166 A C 0.439 178.050 177.584 0.044 0.000 1.254 166 A CA 0.087 52.160 52.037 0.060 0.000 0.874 166 A CB 0.213 19.234 19.000 0.036 0.000 1.153 166 A HN 0.755 nan 8.150 nan 0.000 0.527 167 A N 3.159 125.996 122.820 0.029 0.000 2.567 167 A HA 0.379 4.700 4.320 0.000 0.000 0.240 167 A C 0.784 178.372 177.584 0.007 0.000 1.053 167 A CA 0.914 52.960 52.037 0.015 0.000 0.755 167 A CB -0.269 18.738 19.000 0.013 0.000 0.978 167 A HN 1.098 nan 8.150 nan 0.000 0.507 168 D N -1.171 119.229 120.400 0.001 0.000 2.705 168 D HA -0.200 4.440 4.640 0.000 0.000 0.187 168 D C 0.574 176.882 176.300 0.014 0.000 1.015 168 D CA 1.976 55.979 54.000 0.006 0.000 1.030 168 D CB -1.854 38.952 40.800 0.009 0.000 1.100 168 D HN 1.262 nan 8.370 nan 0.000 0.439 169 A N 0.268 123.096 122.820 0.013 0.000 2.425 169 A HA 0.358 4.678 4.320 0.000 0.000 0.242 169 A C 0.545 178.156 177.584 0.045 0.000 1.077 169 A CA 0.290 52.346 52.037 0.032 0.000 0.781 169 A CB 0.472 19.493 19.000 0.036 0.000 1.020 169 A HN 0.010 nan 8.150 nan 0.000 0.494 170 Q N 0.863 120.721 119.800 0.097 0.000 2.307 170 Q HA 0.388 4.728 4.340 0.000 0.000 0.262 170 Q C -0.761 175.306 176.000 0.110 0.000 0.961 170 Q CA -0.489 55.372 55.803 0.096 0.000 0.882 170 Q CB 1.568 30.387 28.738 0.134 0.000 1.264 170 Q HN 0.436 nan 8.270 nan 0.000 0.446 171 V N 5.280 125.228 119.914 0.057 0.000 2.439 171 V HA 0.074 4.194 4.120 0.000 0.000 0.271 171 V C 1.387 177.540 176.094 0.099 0.000 1.040 171 V CA 0.304 62.647 62.300 0.071 0.000 1.002 171 V CB 0.183 31.996 31.823 -0.016 0.000 1.000 171 V HN 0.705 nan 8.190 nan 0.000 0.477 172 L N 4.720 126.041 121.223 0.163 0.000 2.362 172 L HA 0.378 4.719 4.340 0.000 0.000 0.204 172 L C 0.179 177.153 176.870 0.173 0.000 1.060 172 L CA 0.532 55.472 54.840 0.167 0.000 0.827 172 L CB 0.178 42.366 42.059 0.215 0.000 1.027 172 L HN 0.449 nan 8.230 nan 0.000 0.474 173 L N 0.339 121.707 121.223 0.242 0.000 2.436 173 L HA 0.785 5.125 4.340 0.000 0.000 0.268 173 L C -1.243 175.856 176.870 0.381 0.000 0.974 173 L CA -0.546 54.454 54.840 0.267 0.000 0.826 173 L CB 1.776 43.977 42.059 0.238 0.000 1.291 173 L HN -0.037 nan 8.230 nan 0.000 0.406 174 A N 4.716 127.777 122.820 0.401 0.000 2.375 174 A HA 0.702 5.022 4.320 0.000 0.000 0.295 174 A C -1.907 175.996 177.584 0.532 0.000 1.066 174 A CA -0.436 51.848 52.037 0.412 0.000 0.722 174 A CB 1.238 20.331 19.000 0.155 0.000 1.206 174 A HN 0.728 nan 8.150 nan 0.000 0.435 175 L N 2.322 123.692 121.223 0.245 0.000 2.272 175 L HA 0.529 4.869 4.340 0.000 0.000 0.289 175 L C -0.580 176.099 176.870 -0.319 0.000 1.032 175 L CA -0.218 54.446 54.840 -0.293 0.000 0.810 175 L CB 1.283 42.753 42.059 -0.981 0.000 1.205 175 L HN 0.641 nan 8.230 nan 0.000 0.422 176 D N 3.841 123.732 120.400 -0.848 0.000 2.325 176 D HA 0.175 4.815 4.640 0.000 0.000 0.251 176 D C 0.408 176.402 176.300 -0.511 0.000 1.196 176 D CA -0.112 53.062 54.000 -1.377 0.000 0.866 176 D CB 1.197 40.794 40.800 -2.005 0.000 1.101 176 D HN 0.415 nan 8.370 nan 0.000 0.476 177 V N 1.890 121.579 119.914 -0.374 0.000 3.177 177 V HA 0.320 4.440 4.120 0.000 0.000 0.342 177 V C 0.293 176.393 176.094 0.010 0.000 1.379 177 V CA -1.062 61.202 62.300 -0.059 0.000 1.191 177 V CB -1.264 30.493 31.823 -0.109 0.000 1.167 177 V HN 0.309 nan 8.190 nan 0.000 0.471 178 W N 1.490 122.537 121.300 -0.422 0.000 2.170 178 W HA 0.343 5.003 4.660 0.000 0.000 0.336 178 W C 1.550 177.737 176.519 -0.553 0.000 1.283 178 W CA -0.208 56.828 57.345 -0.516 0.000 1.224 178 W CB 0.475 29.455 29.460 -0.799 0.000 1.132 178 W HN 0.208 nan 8.180 nan 0.000 0.571 179 E N 0.299 120.238 120.200 -0.434 0.000 2.153 179 E HA -0.258 4.092 4.350 0.000 0.000 0.194 179 E C 1.646 177.889 176.600 -0.596 0.000 0.988 179 E CA 1.487 57.420 56.400 -0.779 0.000 0.811 179 E CB -0.251 29.147 29.700 -0.504 0.000 0.746 179 E HN 0.671 nan 8.360 nan 0.000 0.466 180 H N -1.392 117.452 119.070 -0.376 0.000 2.568 180 H HA 0.296 4.852 4.556 0.000 0.000 0.275 180 H C 1.211 176.274 175.328 -0.441 0.000 1.028 180 H CA 0.236 56.066 56.048 -0.364 0.000 1.173 180 H CB 0.165 29.575 29.762 -0.588 0.000 1.335 180 H HN 0.075 nan 8.280 nan 0.000 0.614 181 A N 0.328 123.015 122.820 -0.221 0.000 2.431 181 A HA 0.148 4.468 4.320 0.000 0.000 0.239 181 A C 0.794 178.262 177.584 -0.193 0.000 1.230 181 A CA -0.119 51.803 52.037 -0.192 0.000 0.928 181 A CB -0.125 18.794 19.000 -0.135 0.000 1.006 181 A HN 0.688 nan 8.150 nan 0.000 0.520 182 Y N -6.947 113.179 120.300 -0.288 0.000 2.633 182 Y HA 0.253 4.803 4.550 0.000 0.000 0.298 182 Y C 1.213 177.124 175.900 0.018 0.000 0.951 182 Y CA -0.488 57.419 58.100 -0.322 0.000 1.079 182 Y CB -0.413 37.397 38.460 -1.084 0.000 1.430 182 Y HN -0.052 nan 8.280 nan 0.000 0.590 183 Y N 1.992 122.079 120.300 -0.355 0.000 2.070 183 Y HA -0.214 4.337 4.550 0.000 0.000 0.280 183 Y C 2.252 178.181 175.900 0.049 0.000 1.148 183 Y CA 2.812 60.833 58.100 -0.131 0.000 1.125 183 Y CB -0.368 37.939 38.460 -0.256 0.000 0.975 183 Y HN 0.209 nan 8.280 nan 0.000 0.492 184 L N -0.199 121.131 121.223 0.177 0.000 2.197 184 L HA -0.330 4.010 4.340 0.000 0.000 0.215 184 L C 2.403 179.320 176.870 0.079 0.000 1.095 184 L CA 1.986 56.907 54.840 0.135 0.000 0.764 184 L CB -0.397 41.740 42.059 0.131 0.000 0.897 184 L HN 0.441 nan 8.230 nan 0.000 0.436 185 Q N -1.665 118.201 119.800 0.109 0.000 2.481 185 Q HA -0.052 4.289 4.340 0.000 0.000 0.219 185 Q C 1.480 177.416 176.000 -0.108 0.000 0.920 185 Q CA 0.338 56.148 55.803 0.011 0.000 0.915 185 Q CB 0.289 29.069 28.738 0.070 0.000 1.057 185 Q HN 0.426 nan 8.270 nan 0.000 0.581 186 Y N 0.902 121.227 120.300 0.041 0.000 2.458 186 Y HA 0.183 4.734 4.550 0.000 0.000 0.256 186 Y C 0.507 176.330 175.900 -0.127 0.000 1.159 186 Y CA -0.308 57.806 58.100 0.024 0.000 1.261 186 Y CB 0.544 39.077 38.460 0.122 0.000 1.119 186 Y HN -0.042 nan 8.280 nan 0.000 0.524 187 K N 0.266 120.511 120.400 -0.259 0.000 1.867 187 K HA -0.329 3.991 4.320 0.000 0.000 0.140 187 K C 1.040 177.151 176.600 -0.815 0.000 1.408 187 K CA 1.704 57.454 56.287 -0.895 0.000 0.461 187 K CB -1.672 30.588 32.500 -0.399 0.000 0.594 187 K HN 0.500 nan 8.250 nan 0.000 0.888 188 N N 2.284 120.777 118.700 -0.345 0.000 2.494 188 N HA -0.113 4.627 4.740 0.000 0.000 0.182 188 N C 0.145 175.711 175.510 0.094 0.000 1.076 188 N CA 0.755 53.838 53.050 0.056 0.000 0.908 188 N CB -0.192 38.362 38.487 0.111 0.000 0.967 188 N HN 0.379 nan 8.380 nan 0.000 0.449 189 D N 1.865 122.299 120.400 0.056 0.000 2.541 189 D HA 0.010 4.650 4.640 0.000 0.000 0.231 189 D C 1.141 177.413 176.300 -0.048 0.000 1.163 189 D CA -0.128 53.905 54.000 0.055 0.000 1.077 189 D CB 0.087 40.959 40.800 0.120 0.000 1.110 189 D HN 0.242 nan 8.370 nan 0.000 0.499 190 R N 1.734 122.117 120.500 -0.195 0.000 2.148 190 R HA -0.079 4.261 4.340 0.000 0.000 0.227 190 R C 1.886 178.003 176.300 -0.306 0.000 1.103 190 R CA 1.254 57.011 56.100 -0.571 0.000 0.983 190 R CB -0.141 29.866 30.300 -0.489 0.000 0.874 190 R HN 0.411 nan 8.270 nan 0.000 0.451 191 G N 0.073 108.789 108.800 -0.139 0.000 2.514 191 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 191 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 191 G C 1.412 176.288 174.900 -0.040 0.000 1.198 191 G CA 1.065 46.124 45.100 -0.069 0.000 0.780 191 G HN 0.372 nan 8.290 nan 0.000 0.565 192 S N -0.052 115.665 115.700 0.029 0.000 2.383 192 S HA -0.178 4.292 4.470 0.000 0.000 0.229 192 S C 1.963 176.545 174.600 -0.031 0.000 1.030 192 S CA 1.420 59.701 58.200 0.135 0.000 1.002 192 S CB -0.469 62.950 63.200 0.366 0.000 0.829 192 S HN 0.565 nan 8.310 nan 0.000 0.467 193 Y N 2.638 122.567 120.300 -0.619 0.000 2.145 193 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 193 Y C 2.128 177.819 175.900 -0.348 0.000 1.145 193 Y CA 1.090 58.603 58.100 -0.979 0.000 1.148 193 Y CB -0.696 37.096 38.460 -1.114 0.000 0.981 193 Y HN 0.042 nan 8.280 nan 0.000 0.507 194 V N 0.810 120.423 119.914 -0.501 0.000 2.358 194 V HA -0.253 3.868 4.120 0.000 0.000 0.246 194 V C 2.043 178.062 176.094 -0.125 0.000 1.047 194 V CA 2.116 64.148 62.300 -0.447 0.000 1.035 194 V CB -0.708 30.954 31.823 -0.268 0.000 0.658 194 V HN 0.361 nan 8.190 nan 0.000 0.452 195 D N 0.337 120.760 120.400 0.038 0.000 2.097 195 D HA -0.143 4.497 4.640 0.000 0.000 0.195 195 D C 2.092 178.545 176.300 0.256 0.000 0.989 195 D CA 1.196 55.343 54.000 0.246 0.000 0.827 195 D CB -0.456 40.451 40.800 0.178 0.000 0.966 195 D HN 0.334 nan 8.370 nan 0.000 0.456 196 N N -0.092 118.693 118.700 0.141 0.000 2.166 196 N HA -0.144 4.596 4.740 0.000 0.000 0.186 196 N C 1.641 177.112 175.510 -0.065 0.000 1.019 196 N CA 0.499 53.631 53.050 0.137 0.000 0.856 196 N CB -0.436 38.286 38.487 0.392 0.000 0.993 196 N HN 0.330 nan 8.380 nan 0.000 0.426 197 W N 1.306 122.398 121.300 -0.347 0.000 2.290 197 W HA -0.238 4.423 4.660 0.000 0.000 0.311 197 W C 1.551 177.840 176.519 -0.384 0.000 1.238 197 W CA 1.598 58.665 57.345 -0.463 0.000 1.255 197 W CB -0.944 28.081 29.460 -0.725 0.000 1.145 197 W HN 0.142 nan 8.180 nan 0.000 0.506 198 W N 0.411 121.536 121.300 -0.292 0.000 2.308 198 W HA -0.263 4.397 4.660 0.000 0.000 0.301 198 W C 2.100 178.338 176.519 -0.469 0.000 1.220 198 W CA 1.797 58.869 57.345 -0.455 0.000 1.240 198 W CB -1.235 28.160 29.460 -0.108 0.000 1.142 198 W HN -0.020 nan 8.180 nan 0.000 0.521 199 N N -0.197 118.338 118.700 -0.275 0.000 2.585 199 N HA -0.096 4.644 4.740 0.000 0.000 0.188 199 N C 1.144 176.399 175.510 -0.425 0.000 1.102 199 N CA 1.144 53.941 53.050 -0.421 0.000 0.920 199 N CB -0.106 37.812 38.487 -0.948 0.000 0.963 199 N HN 0.150 nan 8.380 nan 0.000 0.447 200 V N -3.889 115.731 119.914 -0.489 0.000 3.330 200 V HA 0.289 4.409 4.120 0.000 0.000 0.309 200 V C 0.261 176.050 176.094 -0.508 0.000 1.481 200 V CA -0.466 61.596 62.300 -0.398 0.000 1.068 200 V CB -0.146 31.500 31.823 -0.296 0.000 0.935 200 V HN -0.207 nan 8.190 nan 0.000 0.453 201 V N 2.860 122.350 119.914 -0.706 0.000 2.529 201 V HA 0.086 4.206 4.120 0.000 0.000 0.292 201 V C 0.840 176.567 176.094 -0.613 0.000 1.028 201 V CA 0.554 62.322 62.300 -0.887 0.000 1.074 201 V CB 0.503 31.564 31.823 -1.269 0.000 0.958 201 V HN 0.736 nan 8.190 nan 0.000 0.481 202 N N 3.992 122.416 118.700 -0.460 0.000 3.034 202 N HA 0.099 4.839 4.740 0.000 0.000 0.265 202 N C 0.701 176.099 175.510 -0.186 0.000 1.166 202 N CA -0.426 52.487 53.050 -0.227 0.000 1.081 202 N CB 0.153 38.578 38.487 -0.104 0.000 1.378 202 N HN 0.782 nan 8.380 nan 0.000 0.520 203 W N 1.189 122.442 121.300 -0.079 0.000 2.424 203 W HA -0.139 4.521 4.660 0.000 0.000 0.264 203 W C 1.437 177.920 176.519 -0.060 0.000 1.229 203 W CA -0.061 57.238 57.345 -0.077 0.000 1.208 203 W CB 0.272 29.657 29.460 -0.126 0.000 1.127 203 W HN 0.516 nan 8.180 nan 0.000 0.588 204 D N -0.466 120.021 120.400 0.145 0.000 2.194 204 D HA -0.155 4.485 4.640 0.000 0.000 0.204 204 D C 1.402 177.742 176.300 0.067 0.000 0.964 204 D CA 1.530 55.582 54.000 0.087 0.000 0.846 204 D CB -0.412 40.418 40.800 0.051 0.000 0.962 204 D HN 0.255 nan 8.370 nan 0.000 0.490 205 D N 0.273 120.702 120.400 0.049 0.000 2.103 205 D HA -0.113 4.527 4.640 0.000 0.000 0.199 205 D C 2.139 178.474 176.300 0.057 0.000 0.978 205 D CA 0.650 54.674 54.000 0.039 0.000 0.829 205 D CB 0.215 41.027 40.800 0.020 0.000 0.981 205 D HN -0.145 nan 8.370 nan 0.000 0.464 206 V N 0.496 120.454 119.914 0.073 0.000 2.324 206 V HA -0.252 3.868 4.120 0.000 0.000 0.250 206 V C 2.389 178.568 176.094 0.141 0.000 1.060 206 V CA 2.124 64.503 62.300 0.132 0.000 1.042 206 V CB -0.723 31.249 31.823 0.249 0.000 0.650 206 V HN 0.268 nan 8.190 nan 0.000 0.450 207 E N 0.485 120.768 120.200 0.137 0.000 2.051 207 E HA -0.213 4.137 4.350 0.000 0.000 0.192 207 E C 2.315 178.938 176.600 0.037 0.000 0.991 207 E CA 1.537 57.982 56.400 0.076 0.000 0.799 207 E CB -0.287 29.447 29.700 0.057 0.000 0.748 207 E HN 0.469 nan 8.360 nan 0.000 0.449 208 R N -0.284 120.238 120.500 0.038 0.000 2.083 208 R HA -0.073 4.267 4.340 0.000 0.000 0.237 208 R C 2.611 178.920 176.300 0.014 0.000 1.137 208 R CA 1.948 58.060 56.100 0.021 0.000 0.951 208 R CB -0.203 30.112 30.300 0.024 0.000 0.851 208 R HN 0.120 nan 8.270 nan 0.000 0.434 209 R N 0.294 120.811 120.500 0.029 0.000 2.081 209 R HA -0.086 4.254 4.340 0.000 0.000 0.235 209 R C 2.317 178.618 176.300 0.001 0.000 1.131 209 R CA 0.972 57.087 56.100 0.025 0.000 0.960 209 R CB -0.435 29.894 30.300 0.048 0.000 0.856 209 R HN 0.224 nan 8.270 nan 0.000 0.436 210 L N 1.065 122.288 121.223 0.001 0.000 2.083 210 L HA -0.206 4.134 4.340 0.000 0.000 0.209 210 L C 1.970 178.754 176.870 -0.143 0.000 1.083 210 L CA 1.832 56.631 54.840 -0.069 0.000 0.752 210 L CB -0.481 41.567 42.059 -0.018 0.000 0.899 210 L HN 0.282 nan 8.230 nan 0.000 0.433 211 Q N 0.511 120.264 119.800 -0.077 0.000 2.050 211 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 211 Q C 2.154 178.107 176.000 -0.078 0.000 0.980 211 Q CA 1.619 57.376 55.803 -0.077 0.000 0.840 211 Q CB -0.117 28.598 28.738 -0.038 0.000 0.898 211 Q HN 0.589 nan 8.270 nan 0.000 0.424 212 K N 0.130 120.500 120.400 -0.050 0.000 2.063 212 K HA -0.114 4.206 4.320 0.000 0.000 0.208 212 K C 2.080 178.654 176.600 -0.044 0.000 1.048 212 K CA 1.261 57.529 56.287 -0.031 0.000 0.928 212 K CB -0.229 32.265 32.500 -0.009 0.000 0.713 212 K HN 0.129 nan 8.250 nan 0.000 0.442 213 A N 1.876 124.647 122.820 -0.082 0.000 1.902 213 A HA -0.130 4.190 4.320 0.000 0.000 0.217 213 A C 2.181 179.660 177.584 -0.175 0.000 1.181 213 A CA 1.258 53.240 52.037 -0.092 0.000 0.623 213 A CB -0.704 18.204 19.000 -0.153 0.000 0.818 213 A HN 0.174 nan 8.150 nan 0.000 0.443 214 L N -0.240 120.792 121.223 -0.319 0.000 2.191 214 L HA -0.162 4.178 4.340 0.000 0.000 0.212 214 L C 1.468 178.308 176.870 -0.048 0.000 1.103 214 L CA 0.905 55.611 54.840 -0.225 0.000 0.769 214 L CB -0.556 41.381 42.059 -0.203 0.000 0.908 214 L HN 0.356 nan 8.230 nan 0.000 0.438 215 N N 0.225 118.902 118.700 -0.038 0.000 2.461 215 N HA 0.022 4.762 4.740 0.000 0.000 0.188 215 N C 1.321 176.844 175.510 0.021 0.000 1.134 215 N CA 0.946 53.994 53.050 -0.003 0.000 0.878 215 N CB 0.433 38.916 38.487 -0.008 0.000 0.972 215 N HN 0.355 nan 8.380 nan 0.000 0.456 216 G N 0.417 109.241 108.800 0.040 0.000 2.137 216 G HA2 -0.265 3.695 3.960 0.000 0.000 0.237 216 G HA3 -0.265 3.695 3.960 0.000 0.000 0.237 216 G C -0.176 174.752 174.900 0.046 0.000 1.002 216 G CA -0.071 45.066 45.100 0.061 0.000 0.702 216 G HN 0.398 nan 8.290 nan 0.000 0.515 217 Q N -1.091 118.729 119.800 0.033 0.000 2.241 217 Q HA 0.731 5.072 4.340 0.000 0.000 0.262 217 Q C -0.185 175.834 176.000 0.030 0.000 1.014 217 Q CA -1.220 54.599 55.803 0.026 0.000 0.885 217 Q CB 1.515 30.261 28.738 0.013 0.000 1.311 217 Q HN 0.177 nan 8.270 nan 0.000 0.461 218 I N 1.375 121.960 120.570 0.025 0.000 2.416 218 I HA 0.072 4.242 4.170 0.000 0.000 0.288 218 I C 0.239 176.367 176.117 0.018 0.000 1.051 218 I CA 0.412 61.726 61.300 0.024 0.000 1.375 218 I CB 1.179 39.190 38.000 0.017 0.000 1.407 218 I HN 0.734 nan 8.210 nan 0.000 0.516 219 A N 7.494 130.327 122.820 0.021 0.000 2.958 219 A HA 0.420 4.740 4.320 0.000 0.000 0.247 219 A C -0.149 177.442 177.584 0.013 0.000 1.679 219 A CA 0.192 52.240 52.037 0.019 0.000 1.345 219 A CB -0.971 18.047 19.000 0.031 0.000 1.013 219 A HN 0.516 nan 8.150 nan 0.000 0.641 220 L N -1.486 119.744 121.223 0.012 0.000 2.403 220 L HA 0.439 4.779 4.340 0.000 0.000 0.253 220 L C 0.168 177.048 176.870 0.017 0.000 1.045 220 L CA -0.496 54.351 54.840 0.011 0.000 0.845 220 L CB 1.389 43.450 42.059 0.003 0.000 1.447 220 L HN 0.451 nan 8.230 nan 0.000 0.411 221 K N 1.601 122.014 120.400 0.023 0.000 3.311 221 K HA -0.193 4.127 4.320 0.000 0.000 0.270 221 K C -0.163 176.449 176.600 0.020 0.000 0.927 221 K CA 0.274 56.575 56.287 0.025 0.000 0.706 221 K CB -1.561 30.953 32.500 0.023 0.000 1.418 221 K HN 0.380 nan 8.250 nan 0.000 0.459 222 L N 0.000 121.236 121.223 0.021 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.851 54.840 0.018 0.000 0.813 222 L CB 0.000 42.072 42.059 0.021 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502