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 3flp_1_K DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 V N 3.587 123.506 119.914 0.007 0.000 2.455 2 V HA 0.305 4.425 4.120 0.000 0.000 0.273 2 V C -0.262 175.834 176.094 0.002 0.000 1.045 2 V CA -0.227 62.074 62.300 0.001 0.000 0.976 2 V CB 1.076 32.900 31.823 0.002 0.000 0.993 2 V HN 0.591 nan 8.190 nan 0.000 0.475 3 D N 3.185 123.586 120.400 0.001 0.000 2.302 3 D HA 0.148 4.788 4.640 0.000 0.000 0.248 3 D C 1.096 177.412 176.300 0.027 0.000 1.094 3 D CA -0.354 53.653 54.000 0.012 0.000 0.897 3 D CB 1.651 42.460 40.800 0.014 0.000 1.200 3 D HN 0.529 nan 8.370 nan 0.000 0.429 4 I N 3.435 124.022 120.570 0.030 0.000 2.567 4 I HA -0.223 3.947 4.170 0.000 0.000 0.257 4 I C 2.160 178.348 176.117 0.118 0.000 1.184 4 I CA 0.888 62.209 61.300 0.034 0.000 1.451 4 I CB 0.102 38.102 38.000 -0.001 0.000 1.089 4 I HN 0.369 nan 8.210 nan 0.000 0.441 5 R N 0.229 120.817 120.500 0.145 0.000 2.237 5 R HA -0.101 4.239 4.340 0.000 0.000 0.219 5 R C 0.871 177.305 176.300 0.224 0.000 1.080 5 R CA 0.914 57.163 56.100 0.248 0.000 0.995 5 R CB -0.092 30.292 30.300 0.139 0.000 0.875 5 R HN 0.386 nan 8.270 nan 0.000 0.462 6 D N -0.049 120.422 120.400 0.120 0.000 2.340 6 D HA 0.039 4.679 4.640 0.000 0.000 0.217 6 D C -0.078 176.275 176.300 0.089 0.000 1.081 6 D CA 0.177 54.193 54.000 0.027 0.000 0.842 6 D CB 0.529 41.285 40.800 -0.075 0.000 0.934 6 D HN -0.092 nan 8.370 nan 0.000 0.511 7 V N 2.008 122.065 119.914 0.238 0.000 2.740 7 V HA 0.031 4.151 4.120 0.000 0.000 0.303 7 V C 0.598 176.967 176.094 0.459 0.000 1.054 7 V CA 0.216 62.676 62.300 0.266 0.000 1.106 7 V CB 0.955 32.889 31.823 0.185 0.000 0.957 7 V HN 0.141 nan 8.190 nan 0.000 0.486 8 K N 4.554 125.156 120.400 0.337 0.000 2.395 8 K HA 0.737 5.057 4.320 0.000 0.000 0.247 8 K C -1.619 175.172 176.600 0.319 0.000 0.973 8 K CA -0.965 55.545 56.287 0.371 0.000 0.828 8 K CB 2.273 34.981 32.500 0.346 0.000 1.272 8 K HN 0.322 nan 8.250 nan 0.000 0.439 9 I N 1.789 122.522 120.570 0.271 0.000 2.465 9 I HA 0.235 4.405 4.170 0.000 0.000 0.291 9 I C -0.698 175.325 176.117 -0.156 0.000 1.014 9 I CA -0.661 60.652 61.300 0.022 0.000 1.093 9 I CB 1.721 39.678 38.000 -0.071 0.000 1.267 9 I HN 0.684 nan 8.210 nan 0.000 0.431 10 S N 6.103 121.673 115.700 -0.217 0.000 2.442 10 S HA 0.583 5.053 4.470 0.000 0.000 0.297 10 S C -0.569 173.832 174.600 -0.332 0.000 1.131 10 S CA -0.356 57.752 58.200 -0.153 0.000 1.092 10 S CB 0.623 63.842 63.200 0.031 0.000 0.998 10 S HN 0.265 nan 8.310 nan 0.000 0.478 11 F N 3.657 123.632 119.950 0.040 0.000 2.291 11 F HA 0.346 4.873 4.527 0.000 0.000 0.368 11 F C -1.709 174.126 175.800 0.058 0.000 1.085 11 F CA -2.081 55.952 58.000 0.055 0.000 1.165 11 F CB 0.721 39.764 39.000 0.072 0.000 1.429 11 F HN 0.416 nan 8.300 nan 0.000 0.503 12 P HA -0.082 nan 4.420 nan 0.000 0.217 12 P C 0.360 177.765 177.300 0.175 0.000 1.162 12 P CA 1.547 64.758 63.100 0.184 0.000 0.901 12 P CB 0.254 32.015 31.700 0.101 0.000 0.793 13 G N -3.797 105.090 108.800 0.144 0.000 2.368 13 G HA2 0.296 4.256 3.960 0.000 0.000 0.301 13 G HA3 0.296 4.256 3.960 0.000 0.000 0.301 13 G C -1.428 173.509 174.900 0.063 0.000 1.640 13 G CA -0.685 44.479 45.100 0.107 0.000 0.941 13 G HN -0.150 nan 8.290 nan 0.000 0.695 14 T N 0.382 114.960 114.554 0.039 0.000 2.859 14 T HA 0.690 5.040 4.350 0.000 0.000 0.281 14 T C -0.235 174.389 174.700 -0.126 0.000 1.005 14 T CA -0.204 61.866 62.100 -0.050 0.000 1.025 14 T CB 1.699 70.571 68.868 0.008 0.000 0.977 14 T HN 0.826 nan 8.240 nan 0.000 0.458 15 Q N 3.136 122.780 119.800 -0.260 0.000 2.487 15 Q HA 0.189 4.529 4.340 0.000 0.000 0.234 15 Q C -0.803 174.981 176.000 -0.359 0.000 0.828 15 Q CA -0.552 55.114 55.803 -0.228 0.000 0.907 15 Q CB 0.720 29.387 28.738 -0.119 0.000 1.462 15 Q HN 0.589 nan 8.270 nan 0.000 0.442 16 N N 4.734 123.193 118.700 -0.401 0.000 2.225 16 N HA -0.053 4.687 4.740 0.000 0.000 0.257 16 N C -1.607 173.830 175.510 -0.122 0.000 1.252 16 N CA 0.178 53.045 53.050 -0.305 0.000 0.833 16 N CB 0.922 39.429 38.487 0.033 0.000 1.068 16 N HN 0.604 nan 8.380 nan 0.000 0.468 17 P HA 0.102 nan 4.420 nan 0.000 0.258 17 P C -0.371 176.940 177.300 0.018 0.000 1.416 17 P CA 0.237 63.393 63.100 0.092 0.000 0.927 17 P CB 0.119 31.916 31.700 0.162 0.000 1.444 18 K N 1.070 121.316 120.400 -0.257 0.000 2.253 18 K HA 0.330 4.650 4.320 0.000 0.000 0.277 18 K C -1.200 175.177 176.600 -0.372 0.000 1.053 18 K CA -0.559 55.643 56.287 -0.141 0.000 0.892 18 K CB 0.172 32.626 32.500 -0.077 0.000 1.102 18 K HN -0.157 nan 8.250 nan 0.000 0.469 19 F N 6.629 126.702 119.950 0.206 0.000 2.564 19 F HA 0.272 4.799 4.527 0.000 0.000 0.368 19 F C -2.030 173.934 175.800 0.274 0.000 1.127 19 F CA -2.404 55.720 58.000 0.206 0.000 1.170 19 F CB 1.185 40.331 39.000 0.242 0.000 1.397 19 F HN 0.399 nan 8.300 nan 0.000 0.493 20 P HA 0.035 nan 4.420 nan 0.000 0.264 20 P C -0.576 177.000 177.300 0.459 0.000 1.193 20 P CA 0.863 64.161 63.100 0.330 0.000 0.763 20 P CB 0.726 32.596 31.700 0.283 0.000 0.810 21 H N 1.574 120.823 119.070 0.297 0.000 2.917 21 H HA 0.499 5.055 4.556 0.000 0.000 0.299 21 H C -1.803 173.697 175.328 0.287 0.000 1.418 21 H CA -0.977 55.240 56.048 0.282 0.000 1.138 21 H CB 0.331 30.058 29.762 -0.060 0.000 1.830 21 H HN 0.198 nan 8.280 nan 0.000 0.514 22 L N 0.992 122.393 121.223 0.295 0.000 2.354 22 L HA 0.637 4.977 4.340 0.000 0.000 0.269 22 L C -0.034 176.965 176.870 0.214 0.000 1.005 22 L CA -0.882 54.042 54.840 0.140 0.000 0.819 22 L CB 2.547 44.585 42.059 -0.035 0.000 1.311 22 L HN 0.541 nan 8.230 nan 0.000 0.423 23 R N 1.863 122.458 120.500 0.159 0.000 2.502 23 R HA 0.427 4.767 4.340 0.000 0.000 0.298 23 R C -1.571 174.792 176.300 0.106 0.000 1.018 23 R CA -0.596 55.629 56.100 0.208 0.000 0.899 23 R CB 1.404 31.876 30.300 0.287 0.000 1.181 23 R HN 0.358 nan 8.270 nan 0.000 0.444 24 F N 4.359 124.410 119.950 0.167 0.000 2.538 24 F HA 0.053 4.580 4.527 0.000 0.000 0.371 24 F C 1.957 177.830 175.800 0.121 0.000 1.087 24 F CA -0.093 58.013 58.000 0.177 0.000 1.250 24 F CB 0.744 39.819 39.000 0.125 0.000 1.110 24 F HN 0.415 nan 8.300 nan 0.000 0.570 25 M N 0.754 120.486 119.600 0.219 0.000 2.159 25 M HA -0.144 4.336 4.480 0.000 0.000 0.263 25 M C 0.734 177.114 176.300 0.133 0.000 1.063 25 M CA 1.347 56.727 55.300 0.133 0.000 1.110 25 M CB -0.756 31.887 32.600 0.071 0.000 1.374 25 M HN 0.592 nan 8.290 nan 0.000 0.411 26 Q N 1.526 121.428 119.800 0.170 0.000 2.271 26 Q HA 0.218 4.558 4.340 0.000 0.000 0.258 26 Q C -0.440 175.626 176.000 0.110 0.000 0.936 26 Q CA -0.377 55.496 55.803 0.116 0.000 0.909 26 Q CB 1.532 30.329 28.738 0.098 0.000 1.253 26 Q HN 0.375 nan 8.270 nan 0.000 0.440 27 T N 0.896 115.494 114.554 0.073 0.000 2.868 27 T HA 0.357 4.707 4.350 0.000 0.000 0.292 27 T C 0.508 175.230 174.700 0.037 0.000 1.028 27 T CA -0.698 61.435 62.100 0.056 0.000 1.059 27 T CB 0.485 69.379 68.868 0.044 0.000 0.991 27 T HN 0.513 nan 8.240 nan 0.000 0.531 28 L N 2.526 123.763 121.223 0.024 0.000 2.453 28 L HA 0.421 4.761 4.340 0.000 0.000 0.261 28 L C -1.549 175.331 176.870 0.018 0.000 1.179 28 L CA -2.202 52.645 54.840 0.012 0.000 0.813 28 L CB 0.324 42.389 42.059 0.010 0.000 1.110 28 L HN 0.586 nan 8.230 nan 0.000 0.466 29 P HA 0.222 nan 4.420 nan 0.000 0.284 29 P C -1.123 176.189 177.300 0.020 0.000 1.292 29 P CA -0.587 62.523 63.100 0.016 0.000 0.800 29 P CB 0.911 32.618 31.700 0.012 0.000 1.188 30 A N 0.161 122.993 122.820 0.019 0.000 2.425 30 A HA 0.489 4.809 4.320 0.000 0.000 0.249 30 A C 0.301 177.900 177.584 0.026 0.000 1.084 30 A CA -0.077 51.973 52.037 0.021 0.000 0.781 30 A CB -0.492 18.515 19.000 0.013 0.000 1.019 30 A HN 0.448 nan 8.150 nan 0.000 0.490 31 V N 0.253 120.194 119.914 0.045 0.000 3.007 31 V HA 0.667 4.787 4.120 0.000 0.000 0.311 31 V C 0.265 176.417 176.094 0.098 0.000 1.120 31 V CA -0.884 61.454 62.300 0.063 0.000 0.980 31 V CB 1.885 33.755 31.823 0.078 0.000 1.033 31 V HN 0.930 nan 8.190 nan 0.000 0.429 32 R N 0.592 121.118 120.500 0.043 0.000 2.335 32 R HA 0.416 4.756 4.340 0.000 0.000 0.210 32 R C 0.014 176.186 176.300 -0.214 0.000 0.892 32 R CA 0.082 56.167 56.100 -0.024 0.000 1.048 32 R CB 0.653 30.909 30.300 -0.074 0.000 1.067 32 R HN 0.845 nan 8.270 nan 0.000 0.524 33 Q N 0.336 120.080 119.800 -0.094 0.000 2.418 33 Q HA 0.528 4.868 4.340 0.000 0.000 0.282 33 Q C -1.906 174.152 176.000 0.096 0.000 1.044 33 Q CA -0.909 54.793 55.803 -0.169 0.000 0.813 33 Q CB 2.926 31.559 28.738 -0.175 0.000 1.428 33 Q HN -0.119 nan 8.270 nan 0.000 0.402 34 L N 0.241 121.583 121.223 0.198 0.000 2.549 34 L HA 0.549 4.889 4.340 0.000 0.000 0.259 34 L C -1.648 175.297 176.870 0.126 0.000 0.934 34 L CA 0.154 55.050 54.840 0.093 0.000 0.865 34 L CB 2.823 44.787 42.059 -0.159 0.000 1.352 34 L HN 0.653 nan 8.230 nan 0.000 0.410 35 T N 3.491 118.100 114.554 0.092 0.000 2.840 35 T HA 0.663 5.013 4.350 0.000 0.000 0.287 35 T C -1.131 173.633 174.700 0.107 0.000 0.991 35 T CA -0.388 61.802 62.100 0.150 0.000 0.964 35 T CB 1.506 70.465 68.868 0.151 0.000 0.954 35 T HN 0.276 nan 8.240 nan 0.000 0.438 36 V N 3.215 123.143 119.914 0.025 0.000 2.350 36 V HA 0.449 4.569 4.120 0.000 0.000 0.285 36 V C -0.151 175.951 176.094 0.014 0.000 1.014 36 V CA -0.731 61.485 62.300 -0.141 0.000 0.831 36 V CB 1.025 32.547 31.823 -0.502 0.000 1.000 36 V HN 1.010 nan 8.190 nan 0.000 0.433 37 c N 5.444 124.078 118.600 0.056 0.000 2.561 37 c HA 0.964 5.534 4.570 0.000 0.000 0.319 37 c C -0.280 173.745 174.090 -0.109 0.000 1.198 37 c CA -0.457 55.900 56.329 0.046 0.000 1.665 37 c CB 1.577 44.269 42.510 0.303 0.000 2.258 37 c HN 0.969 nan 8.230 nan 0.000 0.493 38 Q N 1.724 121.328 119.800 -0.326 0.000 2.776 38 Q HA 0.408 4.748 4.340 0.000 0.000 0.289 38 Q C -2.026 173.748 176.000 -0.378 0.000 0.912 38 Q CA -0.750 54.865 55.803 -0.314 0.000 0.789 38 Q CB 1.080 29.654 28.738 -0.273 0.000 1.498 38 Q HN 0.797 nan 8.270 nan 0.000 0.408 39 R N 1.177 121.567 120.500 -0.184 0.000 2.346 39 R HA 0.756 5.096 4.340 0.000 0.000 0.311 39 R C -0.042 176.405 176.300 0.245 0.000 0.983 39 R CA -0.366 55.748 56.100 0.024 0.000 0.880 39 R CB 1.025 31.306 30.300 -0.032 0.000 1.100 39 R HN 0.659 nan 8.270 nan 0.000 0.453 40 I N -1.607 119.179 120.570 0.360 0.000 2.730 40 I HA 0.519 4.689 4.170 0.000 0.000 0.298 40 I C -0.987 175.306 176.117 0.293 0.000 1.089 40 I CA -1.023 60.484 61.300 0.344 0.000 1.041 40 I CB 2.454 40.507 38.000 0.089 0.000 1.235 40 I HN 0.439 nan 8.210 nan 0.000 0.423 41 K N 6.309 126.682 120.400 -0.045 0.000 2.575 41 K HA 0.510 4.830 4.320 0.000 0.000 0.236 41 K C -2.788 173.650 176.600 -0.270 0.000 0.976 41 K CA -1.728 54.332 56.287 -0.379 0.000 0.985 41 K CB 1.698 33.499 32.500 -1.166 0.000 1.198 41 K HN 0.432 nan 8.250 nan 0.000 0.464 42 P HA 0.053 nan 4.420 nan 0.000 0.275 42 P C -0.294 176.873 177.300 -0.222 0.000 1.227 42 P CA -0.322 62.650 63.100 -0.214 0.000 0.781 42 P CB 0.514 32.266 31.700 0.087 0.000 0.906 43 F N 0.800 120.413 119.950 -0.562 0.000 2.731 43 F HA 0.133 4.660 4.527 0.000 0.000 0.298 43 F C 1.224 176.883 175.800 -0.234 0.000 1.106 43 F CA 0.250 58.032 58.000 -0.364 0.000 1.329 43 F CB -0.715 38.075 39.000 -0.350 0.000 1.100 43 F HN 0.448 nan 8.300 nan 0.000 0.592 44 H N -4.119 114.945 119.070 -0.010 0.000 3.016 44 H HA 0.548 5.104 4.556 0.000 0.000 0.362 44 H C 0.584 175.925 175.328 0.021 0.000 1.233 44 H CA -1.271 54.775 56.048 -0.002 0.000 1.124 44 H CB 0.698 30.447 29.762 -0.022 0.000 1.850 44 H HN -0.230 nan 8.280 nan 0.000 0.549 45 R N 0.303 120.949 120.500 0.244 0.000 2.119 45 R HA -0.011 4.329 4.340 0.000 0.000 0.222 45 R C 0.313 176.751 176.300 0.230 0.000 1.088 45 R CA 0.604 56.819 56.100 0.192 0.000 0.984 45 R CB -0.088 30.280 30.300 0.114 0.000 0.884 45 R HN 0.791 nan 8.270 nan 0.000 0.447 46 N N 1.353 120.152 118.700 0.166 0.000 2.415 46 N HA -0.048 4.692 4.740 0.000 0.000 0.248 46 N C -0.531 175.077 175.510 0.164 0.000 1.271 46 N CA 0.215 53.299 53.050 0.055 0.000 0.913 46 N CB 0.337 38.760 38.487 -0.107 0.000 1.129 46 N HN -0.228 nan 8.380 nan 0.000 0.444 47 T N 0.095 114.704 114.554 0.092 0.000 2.933 47 T HA 0.351 4.701 4.350 0.000 0.000 0.306 47 T C 0.599 175.424 174.700 0.208 0.000 1.045 47 T CA 0.230 62.418 62.100 0.147 0.000 1.143 47 T CB 0.147 69.032 68.868 0.027 0.000 1.003 47 T HN 0.706 nan 8.240 nan 0.000 0.540 48 G N 1.557 110.508 108.800 0.253 0.000 2.719 48 G HA2 0.545 4.505 3.960 0.000 0.000 0.298 48 G HA3 0.545 4.505 3.960 0.000 0.000 0.298 48 G C -1.873 173.104 174.900 0.127 0.000 1.411 48 G CA -0.764 44.571 45.100 0.392 0.000 0.991 48 G HN 0.561 nan 8.290 nan 0.000 0.509 49 Y N 1.680 122.098 120.300 0.195 0.000 2.326 49 Y HA 0.418 4.968 4.550 0.000 0.000 0.337 49 Y C 1.361 177.232 175.900 -0.049 0.000 1.023 49 Y CA -0.626 57.506 58.100 0.053 0.000 1.143 49 Y CB 1.634 40.116 38.460 0.037 0.000 1.183 49 Y HN 0.395 nan 8.280 nan 0.000 0.485 50 I N 1.454 121.956 120.570 -0.114 0.000 2.522 50 I HA -0.055 4.115 4.170 0.000 0.000 0.240 50 I C 0.092 176.156 176.117 -0.089 0.000 1.078 50 I CA 0.571 61.693 61.300 -0.298 0.000 1.422 50 I CB 0.231 37.898 38.000 -0.555 0.000 1.188 50 I HN 0.361 nan 8.210 nan 0.000 0.442 51 F N 1.726 121.584 119.950 -0.152 0.000 2.388 51 F HA 0.441 4.968 4.527 0.000 0.000 0.358 51 F C 0.086 175.910 175.800 0.040 0.000 1.122 51 F CA -0.606 57.364 58.000 -0.050 0.000 1.056 51 F CB 1.204 40.172 39.000 -0.054 0.000 1.155 51 F HN -0.245 nan 8.300 nan 0.000 0.461 52 S N 6.632 122.217 115.700 -0.193 0.000 2.552 52 S HA 0.551 5.021 4.470 0.000 0.000 0.314 52 S C -1.250 173.239 174.600 -0.185 0.000 1.099 52 S CA -0.533 57.624 58.200 -0.072 0.000 1.070 52 S CB 0.782 63.962 63.200 -0.034 0.000 0.998 52 S HN 0.842 nan 8.310 nan 0.000 0.474 53 C N 5.242 124.536 119.300 -0.010 0.000 2.345 53 C HA 0.923 5.384 4.460 0.000 0.000 0.323 53 C C 0.002 175.014 174.990 0.037 0.000 1.276 53 C CA -0.041 58.976 59.018 -0.001 0.000 1.543 53 C CB -0.296 27.525 27.740 0.135 0.000 2.211 53 C HN 1.079 nan 8.230 nan 0.000 0.493 54 A N 4.382 127.211 122.820 0.014 0.000 2.449 54 A HA 0.911 5.231 4.320 0.000 0.000 0.302 54 A C -0.110 177.484 177.584 0.017 0.000 1.048 54 A CA -0.201 51.844 52.037 0.013 0.000 0.708 54 A CB 1.595 20.589 19.000 -0.009 0.000 1.274 54 A HN 1.122 nan 8.150 nan 0.000 0.410 55 T N -1.540 113.026 114.554 0.020 0.000 2.940 55 T HA 0.526 4.876 4.350 0.000 0.000 0.288 55 T C 1.195 175.900 174.700 0.008 0.000 1.045 55 T CA 0.273 62.386 62.100 0.021 0.000 1.018 55 T CB 1.400 70.290 68.868 0.037 0.000 1.151 55 T HN 0.722 nan 8.240 nan 0.000 0.529 56 S N 0.995 116.699 115.700 0.007 0.000 2.374 56 S HA -0.172 4.298 4.470 0.000 0.000 0.227 56 S C 1.772 176.370 174.600 -0.004 0.000 1.037 56 S CA 1.915 60.114 58.200 -0.002 0.000 1.024 56 S CB -0.825 62.375 63.200 0.001 0.000 0.861 56 S HN 0.863 nan 8.310 nan 0.000 0.456 57 N N -0.035 118.669 118.700 0.006 0.000 2.280 57 N HA 0.046 4.786 4.740 0.000 0.000 0.192 57 N C 0.126 175.638 175.510 0.002 0.000 1.109 57 N CA 0.133 53.185 53.050 0.004 0.000 0.855 57 N CB 0.191 38.686 38.487 0.014 0.000 0.974 57 N HN 0.324 nan 8.380 nan 0.000 0.482 58 Q N 1.545 121.347 119.800 0.003 0.000 2.709 58 Q HA 0.122 4.462 4.340 0.000 0.000 0.232 58 Q C -0.518 175.476 176.000 -0.010 0.000 0.856 58 Q CA -0.453 55.347 55.803 -0.004 0.000 0.788 58 Q CB 0.818 29.564 28.738 0.014 0.000 1.386 58 Q HN 0.181 nan 8.270 nan 0.000 0.453 59 D N 1.563 121.946 120.400 -0.029 0.000 2.348 59 D HA -0.074 4.566 4.640 0.000 0.000 0.216 59 D C -0.408 175.868 176.300 -0.038 0.000 0.970 59 D CA 0.362 54.340 54.000 -0.037 0.000 0.889 59 D CB 0.367 41.133 40.800 -0.057 0.000 0.912 59 D HN 0.301 nan 8.370 nan 0.000 0.524 60 N N 0.802 119.476 118.700 -0.043 0.000 2.699 60 N HA 0.068 4.808 4.740 0.000 0.000 0.317 60 N C 1.067 176.551 175.510 -0.043 0.000 1.661 60 N CA -0.277 52.741 53.050 -0.054 0.000 0.979 60 N CB 1.011 39.448 38.487 -0.084 0.000 1.329 60 N HN 0.098 nan 8.380 nan 0.000 0.497 61 Q N -0.369 119.440 119.800 0.015 0.000 2.050 61 Q HA 0.027 4.367 4.340 0.000 0.000 0.202 61 Q C -0.321 175.734 176.000 0.091 0.000 0.980 61 Q CA 1.110 56.951 55.803 0.064 0.000 0.840 61 Q CB 0.214 29.026 28.738 0.124 0.000 0.898 61 Q HN 0.411 nan 8.270 nan 0.000 0.424 62 F N -0.184 119.733 119.950 -0.056 0.000 2.651 62 F HA 0.383 4.910 4.527 0.000 0.000 0.329 62 F C -1.663 174.157 175.800 0.033 0.000 1.186 62 F CA -0.850 57.107 58.000 -0.072 0.000 1.046 62 F CB 1.098 40.083 39.000 -0.026 0.000 1.296 62 F HN -0.178 nan 8.300 nan 0.000 0.497 63 I N 4.450 124.920 120.570 -0.166 0.000 2.571 63 I HA 0.465 4.635 4.170 0.000 0.000 0.289 63 I C -0.544 175.495 176.117 -0.130 0.000 1.115 63 I CA -0.890 60.429 61.300 0.031 0.000 1.045 63 I CB 2.284 40.341 38.000 0.095 0.000 1.238 63 I HN 0.584 nan 8.210 nan 0.000 0.424 64 T N 1.595 116.114 114.554 -0.058 0.000 2.929 64 T HA 0.856 5.206 4.350 0.000 0.000 0.284 64 T C -0.056 174.509 174.700 -0.225 0.000 1.014 64 T CA -0.558 61.335 62.100 -0.345 0.000 1.051 64 T CB 1.863 70.346 68.868 -0.642 0.000 1.028 64 T HN 0.832 nan 8.240 nan 0.000 0.485 65 S N 1.276 116.821 115.700 -0.258 0.000 2.643 65 S HA 0.791 5.261 4.470 0.000 0.000 0.270 65 S C -0.952 173.639 174.600 -0.015 0.000 1.166 65 S CA -1.134 56.910 58.200 -0.259 0.000 0.815 65 S CB 1.474 64.301 63.200 -0.621 0.000 1.139 65 S HN 1.434 nan 8.310 nan 0.000 0.472 66 M N -0.084 119.552 119.600 0.060 0.000 2.682 66 M HA 0.882 5.362 4.480 0.000 0.000 0.272 66 M C -2.095 174.341 176.300 0.227 0.000 1.232 66 M CA -0.971 54.406 55.300 0.128 0.000 0.849 66 M CB 1.895 34.534 32.600 0.065 0.000 1.695 66 M HN 1.255 nan 8.290 nan 0.000 0.481 67 Y N -1.593 118.737 120.300 0.049 0.000 2.662 67 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 67 Y C -2.423 173.466 175.900 -0.019 0.000 1.185 67 Y CA -1.407 56.702 58.100 0.015 0.000 1.074 67 Y CB 0.749 39.164 38.460 -0.075 0.000 1.330 67 Y HN 0.585 nan 8.280 nan 0.000 0.458 68 V N 3.371 123.401 119.914 0.192 0.000 2.398 68 V HA 0.404 4.524 4.120 0.000 0.000 0.286 68 V C 0.043 176.236 176.094 0.165 0.000 1.026 68 V CA -1.092 61.248 62.300 0.066 0.000 0.868 68 V CB 1.207 33.059 31.823 0.049 0.000 0.982 68 V HN 0.767 nan 8.190 nan 0.000 0.443 69 K N 2.154 122.606 120.400 0.087 0.000 2.187 69 K HA 0.208 4.528 4.320 0.000 0.000 0.247 69 K C 1.331 177.968 176.600 0.062 0.000 1.019 69 K CA -0.133 56.226 56.287 0.120 0.000 0.893 69 K CB 0.393 32.930 32.500 0.062 0.000 1.025 69 K HN 0.676 nan 8.250 nan 0.000 0.500 70 S N 1.464 117.192 115.700 0.046 0.000 2.387 70 S HA -0.179 4.291 4.470 0.000 0.000 0.230 70 S C 1.128 175.739 174.600 0.018 0.000 1.035 70 S CA 1.981 60.196 58.200 0.025 0.000 1.014 70 S CB -0.370 62.839 63.200 0.014 0.000 0.836 70 S HN 0.749 nan 8.310 nan 0.000 0.466 71 D N 0.044 120.452 120.400 0.014 0.000 2.336 71 D HA 0.235 4.875 4.640 0.000 0.000 0.229 71 D C 1.187 177.489 176.300 0.004 0.000 1.061 71 D CA 0.700 54.704 54.000 0.007 0.000 0.875 71 D CB -0.649 40.153 40.800 0.003 0.000 0.904 71 D HN 0.401 nan 8.370 nan 0.000 0.525 72 G N -0.726 108.077 108.800 0.004 0.000 2.176 72 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 72 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 72 G C 0.403 175.282 174.900 -0.035 0.000 0.979 72 G CA 0.250 45.347 45.100 -0.005 0.000 0.641 72 G HN 0.453 nan 8.290 nan 0.000 0.530 73 T N 1.342 115.872 114.554 -0.041 0.000 2.901 73 T HA 0.441 4.791 4.350 0.000 0.000 0.301 73 T C 0.404 175.027 174.700 -0.129 0.000 1.012 73 T CA 0.127 62.182 62.100 -0.075 0.000 1.135 73 T CB 1.636 70.466 68.868 -0.063 0.000 0.936 73 T HN 0.671 nan 8.240 nan 0.000 0.539 74 L N 4.175 125.300 121.223 -0.163 0.000 2.349 74 L HA 0.443 4.783 4.340 0.000 0.000 0.275 74 L C -0.250 176.465 176.870 -0.258 0.000 1.115 74 L CA -0.038 54.673 54.840 -0.215 0.000 0.820 74 L CB 0.449 42.375 42.059 -0.222 0.000 1.135 74 L HN 0.484 nan 8.230 nan 0.000 0.445 75 N N 4.428 122.888 118.700 -0.400 0.000 2.399 75 N HA 0.566 5.306 4.740 0.000 0.000 0.280 75 N C -1.552 173.815 175.510 -0.237 0.000 1.008 75 N CA -0.322 52.452 53.050 -0.460 0.000 0.894 75 N CB 1.556 39.393 38.487 -1.082 0.000 1.273 75 N HN 0.539 nan 8.380 nan 0.000 0.486 76 L N 1.387 122.582 121.223 -0.047 0.000 2.296 76 L HA 0.744 5.084 4.340 0.000 0.000 0.286 76 L C 0.772 177.698 176.870 0.093 0.000 1.023 76 L CA -0.862 53.999 54.840 0.036 0.000 0.812 76 L CB 1.666 43.627 42.059 -0.164 0.000 1.223 76 L HN 0.507 nan 8.230 nan 0.000 0.421 77 G N 2.693 111.511 108.800 0.032 0.000 2.473 77 G HA2 0.712 4.672 3.960 0.000 0.000 0.321 77 G HA3 0.712 4.672 3.960 0.000 0.000 0.321 77 G C -1.826 172.898 174.900 -0.294 0.000 1.200 77 G CA -0.410 44.323 45.100 -0.612 0.000 0.963 77 G HN 0.345 nan 8.290 nan 0.000 0.483 78 L N -0.295 120.697 121.223 -0.384 0.000 2.445 78 L HA 0.698 5.038 4.340 0.000 0.000 0.262 78 L C -0.718 175.930 176.870 -0.370 0.000 0.974 78 L CA -0.682 53.952 54.840 -0.344 0.000 0.822 78 L CB 2.439 44.351 42.059 -0.245 0.000 1.339 78 L HN 0.648 nan 8.230 nan 0.000 0.409 79 Q N 3.361 122.914 119.800 -0.412 0.000 2.323 79 Q HA 0.778 5.118 4.340 0.000 0.000 0.271 79 Q C -2.188 173.542 176.000 -0.450 0.000 1.048 79 Q CA -0.687 54.925 55.803 -0.318 0.000 0.792 79 Q CB 2.324 30.966 28.738 -0.160 0.000 1.280 79 Q HN 0.589 nan 8.270 nan 0.000 0.441 80 V N 4.396 124.065 119.914 -0.408 0.000 2.588 80 V HA 0.322 4.442 4.120 0.000 0.000 0.304 80 V C -0.171 175.718 176.094 -0.341 0.000 1.042 80 V CA -0.715 61.310 62.300 -0.459 0.000 0.877 80 V CB 1.570 32.996 31.823 -0.660 0.000 0.996 80 V HN 1.051 nan 8.190 nan 0.000 0.425 81 N N 4.100 122.601 118.700 -0.331 0.000 2.705 81 N HA -0.252 4.488 4.740 0.000 0.000 0.255 81 N C 0.689 176.060 175.510 -0.232 0.000 1.008 81 N CA 1.481 54.305 53.050 -0.376 0.000 0.742 81 N CB -0.761 37.218 38.487 -0.848 0.000 0.906 81 N HN 1.857 nan 8.380 nan 0.000 0.541 82 A N -1.644 121.078 122.820 -0.162 0.000 2.826 82 A HA -0.255 4.065 4.320 0.000 0.000 0.274 82 A C 1.076 178.597 177.584 -0.104 0.000 1.443 82 A CA 1.679 53.647 52.037 -0.115 0.000 0.833 82 A CB -2.395 16.552 19.000 -0.090 0.000 1.023 82 A HN 1.804 nan 8.150 nan 0.000 0.600 83 S N -0.472 115.152 115.700 -0.127 0.000 2.640 83 S HA 0.666 5.136 4.470 0.000 0.000 0.262 83 S C 0.569 175.127 174.600 -0.071 0.000 1.232 83 S CA 0.134 58.278 58.200 -0.094 0.000 0.988 83 S CB 0.679 63.816 63.200 -0.105 0.000 1.034 83 S HN 1.121 nan 8.310 nan 0.000 0.569 84 S N 1.286 116.959 115.700 -0.045 0.000 2.614 84 S HA 0.259 4.729 4.470 0.000 0.000 0.265 84 S C 0.142 174.719 174.600 -0.039 0.000 1.303 84 S CA -0.743 57.447 58.200 -0.017 0.000 1.000 84 S CB -0.162 63.041 63.200 0.006 0.000 0.935 84 S HN 0.655 nan 8.310 nan 0.000 0.551 85 N N 2.530 121.227 118.700 -0.005 0.000 2.475 85 N HA 0.102 4.842 4.740 0.000 0.000 0.267 85 N C -0.571 174.846 175.510 -0.154 0.000 1.169 85 N CA 0.161 53.148 53.050 -0.106 0.000 0.947 85 N CB 0.388 38.874 38.487 -0.001 0.000 1.061 85 N HN 0.343 nan 8.380 nan 0.000 0.466 86 K N 2.914 123.146 120.400 -0.281 0.000 2.240 86 K HA 0.309 4.629 4.320 0.000 0.000 0.271 86 K C -0.669 175.727 176.600 -0.339 0.000 1.018 86 K CA -0.413 55.764 56.287 -0.182 0.000 0.874 86 K CB 0.783 33.214 32.500 -0.116 0.000 1.098 86 K HN 0.410 nan 8.250 nan 0.000 0.458 87 Y N 1.782 122.092 120.300 0.017 0.000 2.429 87 Y HA 0.498 5.048 4.550 0.000 0.000 0.342 87 Y C 0.290 176.167 175.900 -0.039 0.000 1.004 87 Y CA -0.777 57.321 58.100 -0.003 0.000 1.075 87 Y CB 1.608 40.099 38.460 0.051 0.000 1.214 87 Y HN 0.347 nan 8.280 nan 0.000 0.455 88 I N 1.988 122.603 120.570 0.075 0.000 2.466 88 I HA 0.249 4.420 4.170 0.000 0.000 0.289 88 I C -0.395 175.693 176.117 -0.048 0.000 1.026 88 I CA -0.741 60.553 61.300 -0.011 0.000 1.078 88 I CB 2.003 39.958 38.000 -0.074 0.000 1.249 88 I HN 0.491 nan 8.210 nan 0.000 0.429 89 S N 4.805 120.471 115.700 -0.057 0.000 2.565 89 S HA 0.376 4.846 4.470 0.000 0.000 0.274 89 S C -0.503 174.039 174.600 -0.097 0.000 1.309 89 S CA -0.289 57.857 58.200 -0.091 0.000 1.043 89 S CB 0.431 63.590 63.200 -0.067 0.000 0.939 89 S HN 0.679 nan 8.310 nan 0.000 0.504 90 c N 6.391 124.924 118.600 -0.111 0.000 2.351 90 c HA 0.537 5.107 4.570 0.000 0.000 0.326 90 c C -1.874 172.171 174.090 -0.075 0.000 1.272 90 c CA -1.390 54.881 56.329 -0.097 0.000 1.650 90 c CB 1.321 43.768 42.510 -0.105 0.000 2.257 90 c HN 0.724 nan 8.230 nan 0.000 0.505 91 P HA 0.212 nan 4.420 nan 0.000 0.232 91 P C -0.629 176.658 177.300 -0.021 0.000 1.738 91 P CA 0.470 63.550 63.100 -0.034 0.000 0.948 91 P CB -0.153 31.533 31.700 -0.024 0.000 1.943 92 I N -1.084 119.465 120.570 -0.036 0.000 2.644 92 I HA 0.338 4.508 4.170 0.000 0.000 0.291 92 I C -0.935 175.152 176.117 -0.050 0.000 1.180 92 I CA -1.490 59.798 61.300 -0.021 0.000 1.040 92 I CB 2.701 40.694 38.000 -0.011 0.000 1.255 92 I HN -0.149 nan 8.210 nan 0.000 0.422 93 E N 7.181 127.375 120.200 -0.010 0.000 2.259 93 E HA 0.368 4.718 4.350 0.000 0.000 0.281 93 E C -1.003 175.581 176.600 -0.027 0.000 1.037 93 E CA -0.572 55.819 56.400 -0.015 0.000 0.854 93 E CB 0.732 30.445 29.700 0.021 0.000 1.051 93 E HN 0.477 nan 8.360 nan 0.000 0.409 94 I N 4.335 124.849 120.570 -0.093 0.000 2.365 94 I HA 0.177 4.347 4.170 0.000 0.000 0.291 94 I C -0.047 176.101 176.117 0.052 0.000 1.004 94 I CA -0.367 60.846 61.300 -0.145 0.000 1.311 94 I CB 1.216 39.062 38.000 -0.256 0.000 1.401 94 I HN 0.561 nan 8.210 nan 0.000 0.491 95 E N 6.757 127.088 120.200 0.219 0.000 2.114 95 E HA 0.375 4.725 4.350 0.000 0.000 0.266 95 E C -0.359 176.361 176.600 0.201 0.000 0.896 95 E CA -0.776 55.733 56.400 0.182 0.000 0.750 95 E CB 1.661 31.468 29.700 0.179 0.000 1.121 95 E HN 0.413 nan 8.360 nan 0.000 0.413 96 L N 1.321 122.621 121.223 0.127 0.000 2.559 96 L HA 0.085 4.425 4.340 0.000 0.000 0.282 96 L C 1.496 178.434 176.870 0.112 0.000 1.232 96 L CA 0.941 55.853 54.840 0.121 0.000 0.885 96 L CB -0.033 42.078 42.059 0.087 0.000 1.131 96 L HN 0.902 nan 8.230 nan 0.000 0.498 97 G N 1.267 110.140 108.800 0.123 0.000 2.194 97 G HA2 -0.181 3.779 3.960 0.000 0.000 0.236 97 G HA3 -0.181 3.779 3.960 0.000 0.000 0.236 97 G C 0.198 175.066 174.900 -0.052 0.000 0.987 97 G CA -0.463 44.680 45.100 0.071 0.000 0.635 97 G HN 0.514 nan 8.290 nan 0.000 0.520 98 Q N -0.837 118.950 119.800 -0.022 0.000 2.215 98 Q HA 0.569 4.909 4.340 0.000 0.000 0.256 98 Q C -0.371 175.438 176.000 -0.317 0.000 0.972 98 Q CA -0.680 55.037 55.803 -0.143 0.000 0.889 98 Q CB 1.097 29.778 28.738 -0.095 0.000 1.281 98 Q HN 0.383 nan 8.270 nan 0.000 0.456 99 W N 1.191 122.301 121.300 -0.316 0.000 2.316 99 W HA 0.357 5.018 4.660 0.000 0.000 0.321 99 W C -0.501 175.618 176.519 -0.666 0.000 1.203 99 W CA -0.024 57.150 57.345 -0.284 0.000 1.214 99 W CB 0.621 30.009 29.460 -0.120 0.000 1.169 99 W HN 0.416 nan 8.180 nan 0.000 0.561 100 Y N 0.768 121.291 120.300 0.372 0.000 2.544 100 Y HA 0.189 4.739 4.550 0.000 0.000 0.342 100 Y C -0.241 175.792 175.900 0.221 0.000 1.062 100 Y CA -1.400 56.842 58.100 0.237 0.000 1.023 100 Y CB 1.546 40.098 38.460 0.153 0.000 1.308 100 Y HN 0.312 nan 8.280 nan 0.000 0.457 101 H N 2.418 121.638 119.070 0.250 0.000 2.488 101 H HA 0.715 5.271 4.556 0.000 0.000 0.322 101 H C -1.584 173.832 175.328 0.148 0.000 1.078 101 H CA -0.301 55.838 56.048 0.152 0.000 1.260 101 H CB 1.269 31.081 29.762 0.085 0.000 1.425 101 H HN 0.526 nan 8.280 nan 0.000 0.471 102 V N 5.081 124.850 119.914 -0.243 0.000 2.735 102 V HA 0.292 4.412 4.120 0.000 0.000 0.310 102 V C -0.458 175.577 176.094 -0.098 0.000 1.061 102 V CA -0.652 61.609 62.300 -0.064 0.000 0.913 102 V CB 1.932 33.744 31.823 -0.019 0.000 1.005 102 V HN 0.892 nan 8.190 nan 0.000 0.428 103 c N 3.812 122.459 118.600 0.079 0.000 2.686 103 c HA 0.726 5.296 4.570 0.000 0.000 0.318 103 c C -1.039 173.145 174.090 0.157 0.000 1.160 103 c CA -0.456 55.963 56.329 0.150 0.000 1.396 103 c CB 1.128 43.740 42.510 0.170 0.000 1.924 103 c HN 1.013 nan 8.230 nan 0.000 0.471 104 H N 2.318 121.453 119.070 0.109 0.000 2.505 104 H HA 0.607 5.163 4.556 0.000 0.000 0.338 104 H C -0.484 174.971 175.328 0.211 0.000 1.057 104 H CA -0.206 55.932 56.048 0.150 0.000 1.202 104 H CB 1.620 31.448 29.762 0.110 0.000 1.466 104 H HN 0.439 nan 8.280 nan 0.000 0.499 105 V N 4.026 124.136 119.914 0.327 0.000 2.384 105 V HA 0.207 4.327 4.120 0.000 0.000 0.287 105 V C -0.936 175.372 176.094 0.356 0.000 1.020 105 V CA -0.813 61.660 62.300 0.288 0.000 0.850 105 V CB 1.024 32.987 31.823 0.233 0.000 0.987 105 V HN 0.760 nan 8.190 nan 0.000 0.436 106 W N 4.546 125.965 121.300 0.197 0.000 2.785 106 W HA 0.700 5.360 4.660 0.000 0.000 0.333 106 W C -0.470 176.136 176.519 0.145 0.000 1.062 106 W CA -0.603 56.864 57.345 0.203 0.000 1.233 106 W CB 2.084 31.773 29.460 0.382 0.000 1.413 106 W HN 0.473 nan 8.180 nan 0.000 0.489 107 S N 3.633 118.749 115.700 -0.975 0.000 2.756 107 S HA 0.435 4.905 4.470 0.000 0.000 0.303 107 S C 0.621 174.454 174.600 -1.279 0.000 1.135 107 S CA 0.007 57.613 58.200 -0.990 0.000 1.066 107 S CB 0.838 63.790 63.200 -0.414 0.000 1.008 107 S HN 0.906 nan 8.310 nan 0.000 0.482 108 G N 2.976 110.853 108.800 -1.537 0.000 2.650 108 G HA2 -0.005 3.955 3.960 0.000 0.000 0.214 108 G HA3 -0.005 3.955 3.960 0.000 0.000 0.214 108 G C 1.155 175.912 174.900 -0.239 0.000 1.136 108 G CA 0.699 45.428 45.100 -0.618 0.000 0.789 108 G HN 0.634 nan 8.290 nan 0.000 0.536 109 V N 2.292 122.033 119.914 -0.288 0.000 2.295 109 V HA -0.125 3.995 4.120 0.000 0.000 0.246 109 V C 2.307 178.342 176.094 -0.098 0.000 1.049 109 V CA 2.293 64.504 62.300 -0.148 0.000 1.024 109 V CB -0.235 31.502 31.823 -0.143 0.000 0.648 109 V HN 0.633 nan 8.190 nan 0.000 0.447 110 D N -1.253 119.075 120.400 -0.120 0.000 2.469 110 D HA 0.198 4.838 4.640 0.000 0.000 0.213 110 D C 1.465 177.745 176.300 -0.033 0.000 1.135 110 D CA 0.692 54.654 54.000 -0.062 0.000 0.834 110 D CB 0.360 41.125 40.800 -0.058 0.000 1.009 110 D HN 0.478 nan 8.370 nan 0.000 0.507 111 G N 1.358 110.129 108.800 -0.049 0.000 2.176 111 G HA2 -0.347 3.613 3.960 0.000 0.000 0.252 111 G HA3 -0.347 3.613 3.960 0.000 0.000 0.252 111 G C 0.110 175.053 174.900 0.073 0.000 1.024 111 G CA 0.229 45.368 45.100 0.066 0.000 0.755 111 G HN 0.640 nan 8.290 nan 0.000 0.507 112 R N -0.363 120.130 120.500 -0.012 0.000 2.368 112 R HA 0.740 5.080 4.340 0.000 0.000 0.302 112 R C 0.248 176.601 176.300 0.088 0.000 1.002 112 R CA -0.794 55.322 56.100 0.027 0.000 0.929 112 R CB 0.563 30.858 30.300 -0.009 0.000 1.073 112 R HN 0.317 nan 8.270 nan 0.000 0.464 113 M N 3.763 123.440 119.600 0.128 0.000 2.383 113 M HA 0.614 5.094 4.480 0.000 0.000 0.325 113 M C -1.774 174.571 176.300 0.076 0.000 1.092 113 M CA -0.472 54.931 55.300 0.171 0.000 0.961 113 M CB 2.124 34.819 32.600 0.158 0.000 1.672 113 M HN 0.790 nan 8.290 nan 0.000 0.438 114 A N 4.004 126.875 122.820 0.086 0.000 2.488 114 A HA 0.748 5.068 4.320 0.000 0.000 0.298 114 A C -1.420 176.143 177.584 -0.036 0.000 1.044 114 A CA -0.625 51.403 52.037 -0.014 0.000 0.693 114 A CB 1.581 20.613 19.000 0.053 0.000 1.272 114 A HN 0.990 nan 8.150 nan 0.000 0.402 115 V N -0.756 118.997 119.914 -0.268 0.000 2.914 115 V HA 0.945 5.065 4.120 0.000 0.000 0.314 115 V C -1.349 174.487 176.094 -0.430 0.000 1.084 115 V CA -0.967 61.177 62.300 -0.261 0.000 0.963 115 V CB 1.415 33.018 31.823 -0.366 0.000 1.025 115 V HN 0.803 nan 8.190 nan 0.000 0.432 116 Y N 1.242 121.475 120.300 -0.111 0.000 2.477 116 Y HA 0.870 5.420 4.550 0.000 0.000 0.347 116 Y C 0.223 176.121 175.900 -0.004 0.000 0.981 116 Y CA -0.419 57.660 58.100 -0.035 0.000 1.033 116 Y CB 2.447 40.911 38.460 0.007 0.000 1.245 116 Y HN 1.092 nan 8.280 nan 0.000 0.455 117 A N 2.334 125.242 122.820 0.146 0.000 2.330 117 A HA 0.615 4.935 4.320 0.000 0.000 0.313 117 A C -0.275 177.421 177.584 0.187 0.000 1.124 117 A CA -0.873 51.247 52.037 0.138 0.000 0.774 117 A CB 0.269 19.298 19.000 0.048 0.000 1.198 117 A HN 0.892 nan 8.150 nan 0.000 0.465 118 N N 1.141 119.991 118.700 0.250 0.000 2.721 118 N HA -0.215 4.525 4.740 0.000 0.000 0.249 118 N C 1.014 176.598 175.510 0.122 0.000 1.072 118 N CA 2.608 55.782 53.050 0.207 0.000 0.710 118 N CB -1.187 37.413 38.487 0.188 0.000 0.993 118 N HN 2.144 nan 8.380 nan 0.000 0.547 119 G N -2.648 106.231 108.800 0.132 0.000 2.179 119 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 119 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 119 G C 0.025 175.006 174.900 0.135 0.000 0.977 119 G CA 0.594 45.723 45.100 0.049 0.000 0.641 119 G HN 0.579 nan 8.290 nan 0.000 0.533 120 S N 2.194 118.007 115.700 0.188 0.000 2.501 120 S HA 0.679 5.150 4.470 0.000 0.000 0.301 120 S C -2.308 172.392 174.600 0.167 0.000 1.096 120 S CA -0.984 57.321 58.200 0.174 0.000 1.063 120 S CB 2.799 66.051 63.200 0.087 0.000 1.042 120 S HN 0.276 nan 8.310 nan 0.000 0.494 121 P HA 0.183 nan 4.420 nan 0.000 0.271 121 P C -0.183 176.960 177.300 -0.261 0.000 1.220 121 P CA -0.205 62.679 63.100 -0.360 0.000 0.768 121 P CB 0.498 32.068 31.700 -0.218 0.000 0.848 122 c N 2.548 120.938 118.600 -0.349 0.000 2.674 122 c HA 0.523 5.093 4.570 0.000 0.000 0.276 122 c C 1.323 175.301 174.090 -0.186 0.000 1.300 122 c CA 0.908 57.113 56.329 -0.206 0.000 1.732 122 c CB -0.623 41.773 42.510 -0.190 0.000 2.076 122 c HN 0.851 nan 8.230 nan 0.000 0.548 123 G N 0.174 108.828 108.800 -0.244 0.000 2.368 123 G HA2 0.420 4.380 3.960 0.000 0.000 0.302 123 G HA3 0.420 4.380 3.960 0.000 0.000 0.302 123 G C -0.848 173.952 174.900 -0.167 0.000 1.329 123 G CA 0.100 45.101 45.100 -0.165 0.000 0.935 123 G HN 0.385 nan 8.290 nan 0.000 0.590 124 T N -2.461 112.034 114.554 -0.098 0.000 2.865 124 T HA 0.844 5.194 4.350 0.000 0.000 0.294 124 T C -0.392 174.289 174.700 -0.031 0.000 1.119 124 T CA -0.723 61.339 62.100 -0.064 0.000 1.007 124 T CB 2.268 71.109 68.868 -0.043 0.000 1.225 124 T HN 0.914 nan 8.240 nan 0.000 0.515 125 M N 1.254 120.851 119.600 -0.005 0.000 2.371 125 M HA 0.425 4.905 4.480 0.000 0.000 0.287 125 M C -1.223 175.096 176.300 0.032 0.000 1.149 125 M CA -0.692 54.614 55.300 0.010 0.000 0.929 125 M CB 2.537 35.143 32.600 0.009 0.000 1.683 125 M HN 0.715 nan 8.290 nan 0.000 0.470 126 E N 1.796 122.014 120.200 0.029 0.000 2.292 126 E HA 0.351 4.701 4.350 0.000 0.000 0.258 126 E C -0.336 176.296 176.600 0.053 0.000 1.115 126 E CA -0.233 56.190 56.400 0.038 0.000 0.929 126 E CB 0.564 30.279 29.700 0.025 0.000 1.161 126 E HN 0.705 nan 8.360 nan 0.000 0.453 127 N N -0.584 118.154 118.700 0.063 0.000 2.725 127 N HA -0.152 4.588 4.740 0.000 0.000 0.251 127 N C -1.054 174.514 175.510 0.097 0.000 1.031 127 N CA 0.430 53.525 53.050 0.074 0.000 0.720 127 N CB -1.286 37.231 38.487 0.049 0.000 0.930 127 N HN 0.084 nan 8.380 nan 0.000 0.543 128 V N -0.215 119.794 119.914 0.159 0.000 2.293 128 V HA 0.560 4.680 4.120 0.000 0.000 0.275 128 V C 1.375 177.699 176.094 0.383 0.000 1.021 128 V CA 0.122 62.536 62.300 0.190 0.000 0.815 128 V CB 1.125 33.065 31.823 0.196 0.000 1.025 128 V HN 0.594 nan 8.190 nan 0.000 0.448 129 G N 3.893 112.842 108.800 0.247 0.000 2.249 129 G HA2 -0.306 3.654 3.960 0.000 0.000 0.273 129 G HA3 -0.306 3.654 3.960 0.000 0.000 0.273 129 G C 0.289 175.486 174.900 0.495 0.000 1.036 129 G CA 0.726 46.045 45.100 0.365 0.000 0.824 129 G HN 0.753 nan 8.290 nan 0.000 0.504 130 K N 0.011 120.585 120.400 0.291 0.000 2.447 130 K HA 0.412 4.732 4.320 0.000 0.000 0.281 130 K C 1.680 178.394 176.600 0.190 0.000 1.031 130 K CA 0.971 57.378 56.287 0.200 0.000 1.019 130 K CB -0.267 32.304 32.500 0.118 0.000 0.918 130 K HN 1.402 nan 8.250 nan 0.000 0.476 131 G N 2.589 111.482 108.800 0.156 0.000 2.184 131 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 131 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 131 G C -0.180 174.840 174.900 0.199 0.000 0.975 131 G CA 0.720 45.899 45.100 0.132 0.000 0.642 131 G HN 0.866 nan 8.290 nan 0.000 0.536 132 H N 1.044 120.246 119.070 0.220 0.000 2.525 132 H HA 0.684 5.240 4.556 0.000 0.000 0.339 132 H C 0.168 175.696 175.328 0.333 0.000 1.109 132 H CA 0.147 56.347 56.048 0.254 0.000 1.352 132 H CB 0.688 30.610 29.762 0.266 0.000 1.461 132 H HN 0.355 nan 8.280 nan 0.000 0.533 133 Q N 4.787 124.259 119.800 -0.547 0.000 2.325 133 Q HA 0.327 4.667 4.340 0.000 0.000 0.270 133 Q C -0.369 175.302 176.000 -0.548 0.000 1.020 133 Q CA -0.696 54.920 55.803 -0.312 0.000 0.785 133 Q CB 2.319 30.986 28.738 -0.118 0.000 1.259 133 Q HN 0.653 nan 8.270 nan 0.000 0.452 134 I N 2.829 123.281 120.570 -0.197 0.000 2.581 134 I HA -0.031 4.139 4.170 0.000 0.000 0.285 134 I C 0.652 176.771 176.117 0.002 0.000 1.129 134 I CA 0.140 61.434 61.300 -0.012 0.000 1.397 134 I CB 0.259 38.332 38.000 0.123 0.000 1.399 134 I HN 0.601 nan 8.210 nan 0.000 0.537 135 S N 5.373 121.090 115.700 0.028 0.000 2.573 135 S HA 0.399 4.869 4.470 0.000 0.000 0.277 135 S C 0.426 175.048 174.600 0.035 0.000 1.346 135 S CA -1.068 57.150 58.200 0.030 0.000 1.034 135 S CB 1.075 64.304 63.200 0.047 0.000 0.879 135 S HN 0.723 nan 8.310 nan 0.000 0.528 136 A N 1.402 124.238 122.820 0.026 0.000 2.507 136 A HA 0.520 4.840 4.320 0.000 0.000 0.235 136 A C 1.475 179.076 177.584 0.028 0.000 1.070 136 A CA 0.042 52.095 52.037 0.025 0.000 0.768 136 A CB -1.187 17.825 19.000 0.020 0.000 1.011 136 A HN 2.450 nan 8.150 nan 0.000 0.502 137 G N 0.672 109.489 108.800 0.028 0.000 2.131 137 G HA2 0.098 4.058 3.960 0.000 0.000 0.223 137 G HA3 0.098 4.058 3.960 0.000 0.000 0.223 137 G C 0.705 175.624 174.900 0.031 0.000 0.990 137 G CA 0.340 45.456 45.100 0.028 0.000 0.671 137 G HN 1.948 nan 8.290 nan 0.000 0.521 138 G N 0.003 108.824 108.800 0.034 0.000 2.378 138 G HA2 0.512 4.472 3.960 0.000 0.000 0.255 138 G HA3 0.512 4.472 3.960 0.000 0.000 0.255 138 G C 0.168 175.085 174.900 0.028 0.000 1.270 138 G CA 0.737 45.858 45.100 0.034 0.000 0.876 138 G HN 0.476 nan 8.290 nan 0.000 0.521 139 T N 1.772 116.341 114.554 0.025 0.000 2.767 139 T HA 0.373 4.723 4.350 0.000 0.000 0.288 139 T C 0.216 174.919 174.700 0.004 0.000 0.963 139 T CA -0.238 61.884 62.100 0.037 0.000 1.019 139 T CB 1.498 70.393 68.868 0.044 0.000 0.923 139 T HN 0.260 nan 8.240 nan 0.000 0.468 140 V N 4.656 124.577 119.914 0.013 0.000 2.394 140 V HA 0.480 4.600 4.120 0.000 0.000 0.282 140 V C -0.026 176.099 176.094 0.052 0.000 1.031 140 V CA -0.597 61.632 62.300 -0.119 0.000 0.881 140 V CB 1.584 33.227 31.823 -0.301 0.000 0.982 140 V HN 0.644 nan 8.190 nan 0.000 0.451 141 V N 5.834 125.715 119.914 -0.056 0.000 2.680 141 V HA 0.549 4.669 4.120 0.000 0.000 0.309 141 V C -0.492 175.575 176.094 -0.045 0.000 1.052 141 V CA -0.612 61.723 62.300 0.058 0.000 0.908 141 V CB 2.175 34.060 31.823 0.103 0.000 1.001 141 V HN 0.588 nan 8.190 nan 0.000 0.431 142 I N 3.316 123.908 120.570 0.037 0.000 2.404 142 I HA 0.611 4.782 4.170 0.000 0.000 0.293 142 I C 1.113 177.116 176.117 -0.190 0.000 0.992 142 I CA 0.210 61.482 61.300 -0.046 0.000 1.149 142 I CB 0.723 38.775 38.000 0.086 0.000 1.315 142 I HN 0.899 nan 8.210 nan 0.000 0.446 143 G N 5.063 113.660 108.800 -0.339 0.000 2.217 143 G HA2 -0.162 3.798 3.960 0.000 0.000 0.246 143 G HA3 -0.162 3.798 3.960 0.000 0.000 0.246 143 G C 0.166 174.969 174.900 -0.161 0.000 0.990 143 G CA -0.302 44.546 45.100 -0.420 0.000 0.627 143 G HN 0.520 nan 8.290 nan 0.000 0.522 144 Q N -0.354 119.318 119.800 -0.213 0.000 2.456 144 Q HA 0.547 4.887 4.340 0.000 0.000 0.284 144 Q C -1.286 174.634 176.000 -0.133 0.000 1.061 144 Q CA -0.785 54.837 55.803 -0.300 0.000 0.799 144 Q CB 1.848 29.914 28.738 -1.120 0.000 1.445 144 Q HN 0.261 nan 8.270 nan 0.000 0.411 145 E N 1.766 121.946 120.200 -0.034 0.000 2.134 145 E HA 0.210 4.560 4.350 0.000 0.000 0.278 145 E C -0.996 175.654 176.600 0.084 0.000 0.959 145 E CA -0.334 56.033 56.400 -0.054 0.000 0.783 145 E CB 1.036 30.558 29.700 -0.296 0.000 1.095 145 E HN 0.421 nan 8.360 nan 0.000 0.399 146 Q N 2.657 122.497 119.800 0.067 0.000 2.288 146 Q HA 0.148 4.488 4.340 0.000 0.000 0.254 146 Q C -0.256 175.706 176.000 -0.064 0.000 0.932 146 Q CA -0.109 55.719 55.803 0.042 0.000 0.902 146 Q CB 1.014 29.765 28.738 0.022 0.000 1.203 146 Q HN 0.357 nan 8.270 nan 0.000 0.415 147 D N 1.117 121.448 120.400 -0.116 0.000 2.469 147 D HA 0.123 4.763 4.640 0.000 0.000 0.213 147 D C -0.357 175.869 176.300 -0.122 0.000 1.135 147 D CA 0.475 54.406 54.000 -0.115 0.000 0.834 147 D CB 0.734 41.463 40.800 -0.119 0.000 1.009 147 D HN 0.320 nan 8.370 nan 0.000 0.507 148 K N 0.336 120.645 120.400 -0.151 0.000 2.575 148 K HA 0.226 4.546 4.320 0.000 0.000 0.279 148 K C -1.125 175.391 176.600 -0.140 0.000 0.969 148 K CA -0.695 55.507 56.287 -0.142 0.000 0.868 148 K CB 1.862 34.257 32.500 -0.175 0.000 1.457 148 K HN -0.328 nan 8.250 nan 0.000 0.426 149 I N 3.162 123.674 120.570 -0.095 0.000 2.872 149 I HA -0.007 4.163 4.170 0.000 0.000 0.287 149 I C 1.357 177.418 176.117 -0.093 0.000 1.197 149 I CA 1.962 63.222 61.300 -0.065 0.000 1.390 149 I CB -0.760 37.218 38.000 -0.036 0.000 1.400 149 I HN 0.999 nan 8.210 nan 0.000 0.544 150 G N 4.504 113.264 108.800 -0.065 0.000 2.168 150 G HA2 -0.155 3.805 3.960 0.000 0.000 0.257 150 G HA3 -0.155 3.805 3.960 0.000 0.000 0.257 150 G C 0.500 175.177 174.900 -0.371 0.000 0.997 150 G CA 0.345 45.409 45.100 -0.059 0.000 0.708 150 G HN 1.204 nan 8.290 nan 0.000 0.520 151 G N -2.931 105.479 108.800 -0.651 0.000 2.664 151 G HA2 0.682 4.642 3.960 0.000 0.000 0.303 151 G HA3 0.682 4.642 3.960 0.000 0.000 0.303 151 G C 0.979 175.253 174.900 -1.043 0.000 1.243 151 G CA 1.163 45.516 45.100 -1.245 0.000 0.826 151 G HN 2.013 nan 8.290 nan 0.000 0.498 152 G N -0.861 107.454 108.800 -0.809 0.000 2.273 152 G HA2 -0.110 3.850 3.960 0.000 0.000 0.280 152 G HA3 -0.110 3.850 3.960 0.000 0.000 0.280 152 G C 0.104 174.772 174.900 -0.387 0.000 1.047 152 G CA 0.459 45.278 45.100 -0.468 0.000 0.869 152 G HN 0.895 nan 8.290 nan 0.000 0.502 153 F N 0.323 119.988 119.950 -0.474 0.000 2.450 153 F HA 0.524 5.051 4.527 0.000 0.000 0.339 153 F C 1.068 176.640 175.800 -0.379 0.000 1.146 153 F CA -0.815 56.877 58.000 -0.514 0.000 1.267 153 F CB 0.655 39.146 39.000 -0.848 0.000 1.178 153 F HN 0.205 nan 8.300 nan 0.000 0.585 154 E N 1.068 121.352 120.200 0.140 0.000 2.246 154 E HA 0.152 4.502 4.350 0.000 0.000 0.266 154 E C 0.391 177.191 176.600 0.333 0.000 0.880 154 E CA -0.385 56.149 56.400 0.224 0.000 0.762 154 E CB 1.632 31.393 29.700 0.102 0.000 1.180 154 E HN 0.710 nan 8.360 nan 0.000 0.416 155 E N 2.744 123.188 120.200 0.405 0.000 2.160 155 E HA -0.306 4.044 4.350 0.000 0.000 0.195 155 E C 1.453 178.141 176.600 0.146 0.000 0.991 155 E CA 1.043 57.592 56.400 0.248 0.000 0.810 155 E CB -0.039 29.728 29.700 0.112 0.000 0.742 155 E HN 0.456 nan 8.360 nan 0.000 0.466 156 Q N 1.216 121.089 119.800 0.121 0.000 2.488 156 Q HA -0.084 4.256 4.340 0.000 0.000 0.211 156 Q C 0.737 176.817 176.000 0.134 0.000 0.967 156 Q CA 1.181 57.033 55.803 0.082 0.000 0.926 156 Q CB 0.040 28.815 28.738 0.061 0.000 0.992 156 Q HN 0.542 nan 8.270 nan 0.000 0.506 157 E N 1.252 121.564 120.200 0.186 0.000 2.526 157 E HA 0.099 4.449 4.350 0.000 0.000 0.208 157 E C -0.050 176.758 176.600 0.348 0.000 0.997 157 E CA 0.058 56.640 56.400 0.303 0.000 0.961 157 E CB 0.854 30.641 29.700 0.144 0.000 1.030 157 E HN 0.380 nan 8.360 nan 0.000 0.483 158 S N 0.144 115.997 115.700 0.255 0.000 2.614 158 S HA 0.244 4.714 4.470 0.000 0.000 0.265 158 S C -0.596 174.209 174.600 0.342 0.000 1.303 158 S CA -0.730 57.618 58.200 0.247 0.000 1.000 158 S CB 0.922 64.246 63.200 0.207 0.000 0.935 158 S HN 0.303 nan 8.310 nan 0.000 0.551 159 W N 1.359 122.707 121.300 0.081 0.000 2.538 159 W HA 0.618 5.278 4.660 0.000 0.000 0.322 159 W C -1.046 175.454 176.519 -0.032 0.000 1.028 159 W CA -0.324 57.048 57.345 0.045 0.000 1.228 159 W CB 1.710 31.105 29.460 -0.107 0.000 1.356 159 W HN 0.729 nan 8.180 nan 0.000 0.452 160 S N 3.582 118.864 115.700 -0.698 0.000 2.501 160 S HA 0.936 5.406 4.470 0.000 0.000 0.301 160 S C 0.056 173.759 174.600 -1.494 0.000 1.096 160 S CA 0.065 57.899 58.200 -0.610 0.000 1.063 160 S CB 1.582 64.733 63.200 -0.083 0.000 1.042 160 S HN 0.962 nan 8.310 nan 0.000 0.494 161 G N 1.898 109.933 108.800 -1.275 0.000 2.339 161 G HA2 0.248 4.208 3.960 0.000 0.000 0.275 161 G HA3 0.248 4.208 3.960 0.000 0.000 0.275 161 G C -2.172 172.216 174.900 -0.853 0.000 1.323 161 G CA -0.873 43.018 45.100 -2.014 0.000 0.927 161 G HN 0.565 nan 8.290 nan 0.000 0.486 162 E N -0.712 119.153 120.200 -0.558 0.000 2.195 162 E HA 0.695 5.045 4.350 0.000 0.000 0.271 162 E C -0.868 175.914 176.600 0.302 0.000 0.923 162 E CA -0.673 55.690 56.400 -0.061 0.000 0.790 162 E CB 2.796 32.364 29.700 -0.221 0.000 1.155 162 E HN 0.551 nan 8.360 nan 0.000 0.402 163 L N 1.719 123.198 121.223 0.426 0.000 2.422 163 L HA 0.668 5.008 4.340 0.000 0.000 0.264 163 L C -1.236 175.710 176.870 0.127 0.000 0.984 163 L CA -0.210 54.824 54.840 0.324 0.000 0.819 163 L CB 1.782 44.012 42.059 0.284 0.000 1.330 163 L HN 0.764 nan 8.230 nan 0.000 0.410 164 S N 1.369 116.998 115.700 -0.119 0.000 2.615 164 S HA 0.431 4.901 4.470 0.000 0.000 0.269 164 S C -0.688 173.497 174.600 -0.691 0.000 1.161 164 S CA -0.334 57.589 58.200 -0.462 0.000 0.817 164 S CB 1.607 64.733 63.200 -0.124 0.000 1.131 164 S HN 0.852 nan 8.310 nan 0.000 0.467 165 D N -0.232 119.600 120.400 -0.947 0.000 2.689 165 D HA -0.147 4.493 4.640 0.000 0.000 0.237 165 D C -0.501 175.557 176.300 -0.404 0.000 1.148 165 D CA 0.688 54.413 54.000 -0.460 0.000 0.656 165 D CB -1.141 39.570 40.800 -0.149 0.000 1.050 165 D HN 0.756 nan 8.370 nan 0.000 0.426 166 L N 1.350 122.181 121.223 -0.652 0.000 2.369 166 L HA 0.274 4.615 4.340 0.000 0.000 0.279 166 L C -0.308 176.524 176.870 -0.063 0.000 1.108 166 L CA 0.510 55.179 54.840 -0.285 0.000 0.852 166 L CB 0.850 42.769 42.059 -0.233 0.000 1.169 166 L HN -0.006 nan 8.230 nan 0.000 0.452 167 Q N 5.091 124.813 119.800 -0.129 0.000 2.321 167 Q HA 0.578 4.918 4.340 0.000 0.000 0.270 167 Q C -1.343 174.395 176.000 -0.438 0.000 1.032 167 Q CA -0.553 55.049 55.803 -0.335 0.000 0.784 167 Q CB 2.453 30.961 28.738 -0.383 0.000 1.264 167 Q HN 0.484 nan 8.270 nan 0.000 0.448 168 V N 2.149 121.720 119.914 -0.572 0.000 2.588 168 V HA 0.553 4.673 4.120 0.000 0.000 0.304 168 V C -0.722 175.110 176.094 -0.436 0.000 1.042 168 V CA -0.809 61.268 62.300 -0.372 0.000 0.877 168 V CB 2.048 33.706 31.823 -0.275 0.000 0.996 168 V HN 0.613 nan 8.190 nan 0.000 0.425 169 W N 2.313 123.556 121.300 -0.097 0.000 2.781 169 W HA 0.399 5.059 4.660 0.000 0.000 0.345 169 W C -0.102 176.371 176.519 -0.077 0.000 1.085 169 W CA -0.632 56.672 57.345 -0.069 0.000 1.198 169 W CB 2.234 31.659 29.460 -0.058 0.000 1.423 169 W HN 0.754 nan 8.180 nan 0.000 0.532 170 D N 0.106 120.605 120.400 0.164 0.000 2.706 170 D HA 0.103 4.744 4.640 0.000 0.000 0.236 170 D C -0.081 176.260 176.300 0.069 0.000 1.231 170 D CA 0.288 54.336 54.000 0.079 0.000 0.828 170 D CB 0.207 41.033 40.800 0.043 0.000 1.015 170 D HN 0.339 nan 8.370 nan 0.000 0.484 171 E N -0.630 119.625 120.200 0.091 0.000 2.416 171 E HA 0.624 4.974 4.350 0.000 0.000 0.273 171 E C -1.181 175.409 176.600 -0.016 0.000 0.935 171 E CA -1.372 55.036 56.400 0.012 0.000 0.784 171 E CB 2.149 31.844 29.700 -0.007 0.000 1.301 171 E HN 0.107 nan 8.360 nan 0.000 0.454 172 A N 2.318 125.099 122.820 -0.065 0.000 2.582 172 A HA 0.335 4.655 4.320 0.000 0.000 0.336 172 A C -0.476 177.046 177.584 -0.103 0.000 1.445 172 A CA -0.461 51.537 52.037 -0.066 0.000 0.997 172 A CB -0.472 18.475 19.000 -0.089 0.000 1.148 172 A HN 0.328 nan 8.150 nan 0.000 0.514 173 L N 2.160 123.286 121.223 -0.163 0.000 2.529 173 L HA 0.124 4.464 4.340 0.000 0.000 0.287 173 L C 1.646 178.401 176.870 -0.191 0.000 1.241 173 L CA 1.014 55.697 54.840 -0.261 0.000 0.857 173 L CB 0.175 41.972 42.059 -0.437 0.000 1.113 173 L HN 0.796 nan 8.230 nan 0.000 0.504 174 T N -1.393 113.054 114.554 -0.179 0.000 2.788 174 T HA 0.136 4.486 4.350 0.000 0.000 0.287 174 T C 1.297 175.914 174.700 -0.138 0.000 1.007 174 T CA -0.178 61.865 62.100 -0.096 0.000 1.005 174 T CB 0.583 69.423 68.868 -0.046 0.000 1.012 174 T HN 0.629 nan 8.240 nan 0.000 0.530 175 T N 0.306 114.862 114.554 0.003 0.000 2.684 175 T HA -0.179 4.171 4.350 0.000 0.000 0.267 175 T C 1.656 176.333 174.700 -0.038 0.000 1.036 175 T CA 2.189 64.329 62.100 0.066 0.000 1.148 175 T CB -0.758 68.236 68.868 0.210 0.000 0.863 175 T HN 0.926 nan 8.240 nan 0.000 0.436 176 H N 1.239 120.262 119.070 -0.080 0.000 2.353 176 H HA -0.008 4.548 4.556 0.000 0.000 0.300 176 H C 2.314 177.553 175.328 -0.149 0.000 1.090 176 H CA 1.765 57.758 56.048 -0.091 0.000 1.327 176 H CB -0.255 29.464 29.762 -0.072 0.000 1.383 176 H HN 0.399 nan 8.280 nan 0.000 0.508 177 Q N -0.395 119.170 119.800 -0.392 0.000 2.124 177 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 177 Q C 2.522 178.235 176.000 -0.478 0.000 0.977 177 Q CA 1.537 57.049 55.803 -0.484 0.000 0.850 177 Q CB 0.070 28.576 28.738 -0.387 0.000 0.901 177 Q HN 0.356 nan 8.270 nan 0.000 0.429 178 V N 1.187 120.810 119.914 -0.485 0.000 2.407 178 V HA -0.259 3.861 4.120 0.000 0.000 0.248 178 V C 2.462 178.336 176.094 -0.367 0.000 1.055 178 V CA 1.950 63.950 62.300 -0.499 0.000 1.049 178 V CB -0.727 30.571 31.823 -0.876 0.000 0.662 178 V HN 0.480 nan 8.190 nan 0.000 0.455 179 S N 0.905 116.416 115.700 -0.315 0.000 2.402 179 S HA -0.210 4.260 4.470 0.000 0.000 0.229 179 S C 2.045 176.496 174.600 -0.247 0.000 1.021 179 S CA 1.729 59.800 58.200 -0.215 0.000 0.974 179 S CB -0.848 62.282 63.200 -0.117 0.000 0.800 179 S HN 0.749 nan 8.310 nan 0.000 0.484 180 T N -0.469 113.887 114.554 -0.330 0.000 3.023 180 T HA 0.126 4.476 4.350 0.000 0.000 0.266 180 T C 1.704 176.276 174.700 -0.213 0.000 1.093 180 T CA 0.832 62.772 62.100 -0.266 0.000 1.129 180 T CB -0.634 68.045 68.868 -0.315 0.000 0.899 180 T HN 0.248 nan 8.240 nan 0.000 0.491 181 V N 1.826 121.592 119.914 -0.248 0.000 2.407 181 V HA 0.089 4.209 4.120 0.000 0.000 0.245 181 V C 3.249 179.158 176.094 -0.309 0.000 1.041 181 V CA 1.394 63.591 62.300 -0.173 0.000 1.040 181 V CB -1.299 30.456 31.823 -0.113 0.000 0.671 181 V HN 0.642 nan 8.190 nan 0.000 0.455 182 A N -0.306 122.193 122.820 -0.535 0.000 1.930 182 A HA -0.121 4.199 4.320 0.000 0.000 0.217 182 A C 1.730 179.102 177.584 -0.353 0.000 1.175 182 A CA 1.245 52.795 52.037 -0.813 0.000 0.627 182 A CB -0.569 18.057 19.000 -0.624 0.000 0.815 182 A HN 0.489 nan 8.150 nan 0.000 0.443 183 S N -0.775 114.795 115.700 -0.217 0.000 2.673 183 S HA -0.051 4.419 4.470 0.000 0.000 0.308 183 S C 1.146 175.688 174.600 -0.097 0.000 1.246 183 S CA 0.132 58.259 58.200 -0.123 0.000 1.077 183 S CB -0.221 62.922 63.200 -0.095 0.000 0.814 183 S HN 0.431 nan 8.310 nan 0.000 0.503 184 c N 4.619 123.175 118.600 -0.073 0.000 2.425 184 c HA -0.008 4.562 4.570 0.000 0.000 0.277 184 c C 2.139 176.201 174.090 -0.046 0.000 1.280 184 c CA 0.476 56.768 56.329 -0.062 0.000 1.744 184 c CB -1.180 41.297 42.510 -0.056 0.000 1.989 184 c HN 0.870 nan 8.230 nan 0.000 0.491 185 N N 0.227 118.905 118.700 -0.037 0.000 2.251 185 N HA 0.116 4.856 4.740 0.000 0.000 0.217 185 N C 0.754 176.250 175.510 -0.025 0.000 1.124 185 N CA 0.181 53.215 53.050 -0.026 0.000 0.843 185 N CB 0.303 38.779 38.487 -0.018 0.000 1.024 185 N HN 0.560 nan 8.380 nan 0.000 0.501 186 G N 1.068 109.847 108.800 -0.035 0.000 2.504 186 G HA2 0.209 4.169 3.960 0.000 0.000 0.257 186 G HA3 0.209 4.169 3.960 0.000 0.000 0.257 186 G C 1.267 176.154 174.900 -0.021 0.000 1.451 186 G CA -0.470 44.609 45.100 -0.035 0.000 1.059 186 G HN 0.196 nan 8.290 nan 0.000 0.550 187 I N -3.284 117.275 120.570 -0.019 0.000 2.928 187 I HA 0.175 4.345 4.170 0.000 0.000 0.266 187 I C 0.427 176.553 176.117 0.016 0.000 1.234 187 I CA 0.057 61.356 61.300 -0.001 0.000 1.483 187 I CB -0.155 37.846 38.000 0.001 0.000 1.097 187 I HN 0.092 nan 8.210 nan 0.000 0.455 188 R N 0.496 121.002 120.500 0.010 0.000 3.059 188 R HA -0.111 4.229 4.340 0.000 0.000 0.251 188 R C -2.203 174.147 176.300 0.082 0.000 0.886 188 R CA 0.129 56.251 56.100 0.037 0.000 0.634 188 R CB -2.184 28.133 30.300 0.028 0.000 1.282 188 R HN 0.387 nan 8.270 nan 0.000 0.487 189 P HA 0.085 nan 4.420 nan 0.000 0.269 189 P C -0.122 177.319 177.300 0.234 0.000 1.217 189 P CA 0.111 63.345 63.100 0.223 0.000 0.783 189 P CB 0.597 32.489 31.700 0.321 0.000 0.898 190 R N 0.805 121.411 120.500 0.178 0.000 2.480 190 R HA 0.547 4.887 4.340 0.000 0.000 0.306 190 R C 0.424 176.542 176.300 -0.304 0.000 0.958 190 R CA -0.723 55.359 56.100 -0.031 0.000 0.861 190 R CB 1.586 31.885 30.300 -0.000 0.000 1.171 190 R HN 0.555 nan 8.270 nan 0.000 0.445 191 G N 1.337 109.600 108.800 -0.896 0.000 2.554 191 G HA2 -0.107 3.854 3.960 0.000 0.000 0.238 191 G HA3 -0.107 3.854 3.960 0.000 0.000 0.238 191 G C 0.750 175.224 174.900 -0.709 0.000 1.259 191 G CA -0.494 43.634 45.100 -1.620 0.000 0.843 191 G HN 0.851 nan 8.290 nan 0.000 0.582 192 N N 0.832 119.196 118.700 -0.560 0.000 2.424 192 N HA -0.094 4.646 4.740 0.000 0.000 0.178 192 N C 1.553 176.975 175.510 -0.146 0.000 1.060 192 N CA 0.849 53.793 53.050 -0.177 0.000 0.901 192 N CB 0.129 38.617 38.487 0.003 0.000 0.979 192 N HN 0.267 nan 8.380 nan 0.000 0.451 193 V N 0.706 120.498 119.914 -0.204 0.000 2.436 193 V HA 0.265 4.385 4.120 0.000 0.000 0.240 193 V C 1.099 177.098 176.094 -0.159 0.000 1.040 193 V CA 0.743 62.960 62.300 -0.138 0.000 1.052 193 V CB 0.138 31.887 31.823 -0.123 0.000 0.707 193 V HN 0.125 nan 8.190 nan 0.000 0.469 194 I N -0.067 120.363 120.570 -0.232 0.000 2.499 194 I HA 0.381 4.551 4.170 0.000 0.000 0.288 194 I C -0.744 175.270 176.117 -0.172 0.000 1.048 194 I CA -0.052 61.133 61.300 -0.192 0.000 1.062 194 I CB 2.113 39.930 38.000 -0.306 0.000 1.238 194 I HN 0.064 nan 8.210 nan 0.000 0.426 195 S N 6.688 122.365 115.700 -0.038 0.000 2.498 195 S HA 0.275 4.745 4.470 0.000 0.000 0.317 195 S C -0.634 174.090 174.600 0.207 0.000 1.090 195 S CA -0.559 57.645 58.200 0.007 0.000 1.089 195 S CB 0.884 64.072 63.200 -0.020 0.000 0.997 195 S HN 0.623 nan 8.310 nan 0.000 0.470 196 W N 7.474 128.789 121.300 0.026 0.000 2.435 196 W HA -0.043 4.618 4.660 0.000 0.000 0.337 196 W C 0.172 176.781 176.519 0.149 0.000 1.300 196 W CA 0.149 57.565 57.345 0.118 0.000 1.298 196 W CB 0.105 29.610 29.460 0.075 0.000 1.217 196 W HN 0.807 nan 8.180 nan 0.000 0.565 197 M N 2.896 122.305 119.600 -0.318 0.000 2.907 197 M HA -0.303 4.177 4.480 0.000 0.000 0.186 197 M C 0.371 176.608 176.300 -0.106 0.000 0.631 197 M CA 1.628 56.729 55.300 -0.333 0.000 0.700 197 M CB -2.166 30.168 32.600 -0.442 0.000 2.523 197 M HN 0.645 nan 8.290 nan 0.000 0.323 198 E N -0.570 119.638 120.200 0.014 0.000 2.539 198 E HA 0.116 4.467 4.350 0.000 0.000 0.215 198 E C -0.185 176.450 176.600 0.060 0.000 0.965 198 E CA -0.041 56.370 56.400 0.019 0.000 1.019 198 E CB 0.802 30.518 29.700 0.026 0.000 1.059 198 E HN 0.402 nan 8.360 nan 0.000 0.496 199 D N 1.301 121.795 120.400 0.157 0.000 2.481 199 D HA 0.083 4.723 4.640 0.000 0.000 0.246 199 D C -0.466 176.010 176.300 0.293 0.000 1.109 199 D CA -0.115 54.028 54.000 0.240 0.000 0.845 199 D CB 1.855 42.844 40.800 0.314 0.000 1.160 199 D HN 0.005 nan 8.370 nan 0.000 0.534 200 S N 1.716 117.479 115.700 0.104 0.000 2.563 200 S HA 0.404 4.874 4.470 0.000 0.000 0.284 200 S C -0.142 174.433 174.600 -0.040 0.000 1.331 200 S CA -0.219 57.930 58.200 -0.086 0.000 1.047 200 S CB 0.039 63.174 63.200 -0.109 0.000 0.859 200 S HN 0.392 nan 8.310 nan 0.000 0.514 201 F N -0.924 118.868 119.950 -0.264 0.000 2.631 201 F HA 0.710 5.237 4.527 0.000 0.000 0.308 201 F C -1.180 174.474 175.800 -0.244 0.000 1.097 201 F CA -1.656 56.101 58.000 -0.404 0.000 0.952 201 F CB 0.681 39.108 39.000 -0.956 0.000 1.307 201 F HN 0.399 nan 8.300 nan 0.000 0.450 202 V N 2.427 122.360 119.914 0.033 0.000 2.546 202 V HA 0.691 4.811 4.120 0.000 0.000 0.284 202 V C 0.289 176.430 176.094 0.079 0.000 1.050 202 V CA -0.182 62.122 62.300 0.007 0.000 0.981 202 V CB 0.995 32.840 31.823 0.037 0.000 0.990 202 V HN 1.105 nan 8.190 nan 0.000 0.474 203 A N 3.946 126.775 122.820 0.016 0.000 2.318 203 A HA 0.755 5.075 4.320 0.000 0.000 0.324 203 A C -0.644 176.899 177.584 -0.069 0.000 1.170 203 A CA -0.380 51.669 52.037 0.020 0.000 0.810 203 A CB 1.007 20.033 19.000 0.043 0.000 1.198 203 A HN 0.777 nan 8.150 nan 0.000 0.484 204 D N 0.717 121.020 120.400 -0.161 0.000 2.583 204 D HA 0.409 5.049 4.640 0.000 0.000 0.248 204 D C -1.092 175.183 176.300 -0.042 0.000 1.209 204 D CA 0.191 54.118 54.000 -0.121 0.000 0.848 204 D CB 1.565 42.273 40.800 -0.153 0.000 1.431 204 D HN 0.504 nan 8.370 nan 0.000 0.436 205 D N 0.787 121.221 120.400 0.057 0.000 2.699 205 D HA -0.094 4.546 4.640 0.000 0.000 0.239 205 D C 0.717 177.063 176.300 0.077 0.000 1.136 205 D CA 1.688 55.755 54.000 0.111 0.000 0.668 205 D CB -1.303 39.632 40.800 0.225 0.000 1.060 205 D HN 0.830 nan 8.370 nan 0.000 0.429 206 G N -1.478 107.346 108.800 0.040 0.000 2.198 206 G HA2 -0.185 3.775 3.960 0.000 0.000 0.257 206 G HA3 -0.185 3.775 3.960 0.000 0.000 0.257 206 G C 0.544 175.448 174.900 0.007 0.000 1.042 206 G CA 0.549 45.664 45.100 0.026 0.000 0.791 206 G HN 1.252 nan 8.290 nan 0.000 0.502 207 V N -1.706 118.193 119.914 -0.025 0.000 2.924 207 V HA 0.698 4.818 4.120 0.000 0.000 0.305 207 V C 0.978 177.025 176.094 -0.078 0.000 1.073 207 V CA -0.846 61.387 62.300 -0.112 0.000 1.098 207 V CB 1.350 33.044 31.823 -0.216 0.000 1.000 207 V HN 0.348 nan 8.190 nan 0.000 0.484 208 I N 3.129 123.644 120.570 -0.092 0.000 2.378 208 I HA 0.400 4.570 4.170 0.000 0.000 0.291 208 I C -0.414 175.698 176.117 -0.008 0.000 0.992 208 I CA -0.776 60.508 61.300 -0.026 0.000 1.154 208 I CB 1.817 39.823 38.000 0.010 0.000 1.315 208 I HN 0.428 nan 8.210 nan 0.000 0.448 209 V N 5.930 125.856 119.914 0.020 0.000 2.432 209 V HA 0.731 4.851 4.120 0.000 0.000 0.275 209 V C 0.640 176.776 176.094 0.070 0.000 1.043 209 V CA 0.032 62.364 62.300 0.053 0.000 0.925 209 V CB 0.805 32.650 31.823 0.036 0.000 0.985 209 V HN 1.022 nan 8.190 nan 0.000 0.466 210 G N 4.789 113.653 108.800 0.106 0.000 2.846 210 G HA2 0.660 4.620 3.960 0.000 0.000 0.299 210 G HA3 0.660 4.620 3.960 0.000 0.000 0.299 210 G C -1.540 173.433 174.900 0.121 0.000 1.242 210 G CA -0.589 44.580 45.100 0.115 0.000 0.800 210 G HN 0.352 nan 8.290 nan 0.000 0.538 211 I N 1.031 121.669 120.570 0.113 0.000 2.509 211 I HA 0.459 4.629 4.170 0.000 0.000 0.293 211 I C 0.118 176.204 176.117 -0.051 0.000 1.020 211 I CA -0.703 60.600 61.300 0.005 0.000 1.088 211 I CB 1.509 39.456 38.000 -0.088 0.000 1.267 211 I HN 0.430 nan 8.210 nan 0.000 0.430 212 S N 4.715 120.339 115.700 -0.127 0.000 2.513 212 S HA 0.325 4.795 4.470 0.000 0.000 0.276 212 S C 0.049 174.377 174.600 -0.452 0.000 1.254 212 S CA -0.109 57.983 58.200 -0.181 0.000 1.053 212 S CB 0.098 63.039 63.200 -0.432 0.000 0.958 212 S HN 0.573 nan 8.310 nan 0.000 0.491 213 H N 4.132 123.169 119.070 -0.055 0.000 2.469 213 H HA 0.298 4.854 4.556 0.000 0.000 0.286 213 H C 1.120 176.339 175.328 -0.183 0.000 1.106 213 H CA -0.104 55.908 56.048 -0.059 0.000 1.055 213 H CB 0.155 29.960 29.762 0.071 0.000 1.618 213 H HN 0.685 nan 8.280 nan 0.000 0.559 214 M N -0.764 118.508 119.600 -0.546 0.000 2.132 214 M HA -0.153 4.327 4.480 0.000 0.000 0.263 214 M C 0.883 177.035 176.300 -0.246 0.000 1.065 214 M CA 1.824 56.767 55.300 -0.594 0.000 1.122 214 M CB 0.090 32.026 32.600 -1.105 0.000 1.365 214 M HN 0.452 nan 8.290 nan 0.000 0.411 215 c N -0.569 117.890 118.600 -0.235 0.000 2.480 215 c HA 0.258 4.828 4.570 0.000 0.000 0.304 215 c C 1.111 175.162 174.090 -0.064 0.000 1.399 215 c CA -0.264 55.990 56.329 -0.125 0.000 1.900 215 c CB 0.153 42.586 42.510 -0.128 0.000 2.194 215 c HN 0.423 nan 8.230 nan 0.000 0.550 216 S N 0.887 116.548 115.700 -0.065 0.000 2.454 216 S HA 0.641 5.111 4.470 0.000 0.000 0.306 216 S C -0.419 174.225 174.600 0.074 0.000 1.100 216 S CA -0.338 57.857 58.200 -0.008 0.000 1.087 216 S CB 0.964 64.151 63.200 -0.022 0.000 1.019 216 S HN 0.257 nan 8.310 nan 0.000 0.480 217 L N 0.000 121.289 121.223 0.110 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.950 54.840 0.184 0.000 0.813 217 L CB 0.000 42.109 42.059 0.084 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502