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_E 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 0.013 0.000 0.831 2 V N 2.959 122.877 119.914 0.007 0.000 2.488 2 V HA 0.397 4.517 4.120 -0.000 0.000 0.277 2 V C -0.259 175.835 176.094 0.001 0.000 1.046 2 V CA 0.253 62.553 62.300 0.000 0.000 0.986 2 V CB 0.800 32.623 31.823 0.000 0.000 0.989 2 V HN 0.599 nan 8.190 nan 0.000 0.475 3 D N 2.939 123.340 120.400 0.001 0.000 2.302 3 D HA 0.196 4.836 4.640 -0.000 0.000 0.248 3 D C 1.073 177.390 176.300 0.027 0.000 1.094 3 D CA -0.243 53.764 54.000 0.013 0.000 0.897 3 D CB 1.101 41.910 40.800 0.015 0.000 1.200 3 D HN 0.482 nan 8.370 nan 0.000 0.429 4 I N 2.645 123.233 120.570 0.031 0.000 2.567 4 I HA -0.193 3.977 4.170 -0.000 0.000 0.257 4 I C 1.852 178.041 176.117 0.120 0.000 1.184 4 I CA 0.943 62.264 61.300 0.036 0.000 1.451 4 I CB 0.056 38.056 38.000 0.000 0.000 1.089 4 I HN 0.456 nan 8.210 nan 0.000 0.441 5 R N 0.207 120.796 120.500 0.148 0.000 2.235 5 R HA -0.095 4.245 4.340 -0.000 0.000 0.213 5 R C 0.925 177.362 176.300 0.229 0.000 1.059 5 R CA 0.890 57.141 56.100 0.253 0.000 0.997 5 R CB -0.072 30.314 30.300 0.143 0.000 0.884 5 R HN 0.383 nan 8.270 nan 0.000 0.462 6 D N -0.039 120.436 120.400 0.124 0.000 2.349 6 D HA 0.033 4.673 4.640 -0.000 0.000 0.214 6 D C -0.063 176.298 176.300 0.101 0.000 1.063 6 D CA 0.196 54.215 54.000 0.033 0.000 0.847 6 D CB 0.518 41.277 40.800 -0.068 0.000 0.933 6 D HN -0.087 nan 8.370 nan 0.000 0.513 7 V N 2.077 122.138 119.914 0.245 0.000 2.740 7 V HA 0.018 4.138 4.120 -0.000 0.000 0.303 7 V C 0.605 176.988 176.094 0.481 0.000 1.054 7 V CA 0.270 62.733 62.300 0.270 0.000 1.106 7 V CB 0.957 32.881 31.823 0.169 0.000 0.957 7 V HN 0.141 nan 8.190 nan 0.000 0.486 8 K N 4.643 125.260 120.400 0.361 0.000 2.395 8 K HA 0.731 5.051 4.320 -0.000 0.000 0.247 8 K C -1.640 175.175 176.600 0.359 0.000 0.973 8 K CA -0.973 55.565 56.287 0.417 0.000 0.828 8 K CB 2.301 35.035 32.500 0.390 0.000 1.272 8 K HN 0.320 nan 8.250 nan 0.000 0.439 9 I N 1.754 122.525 120.570 0.335 0.000 2.465 9 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 9 I C -0.679 175.403 176.117 -0.059 0.000 1.014 9 I CA -0.658 60.694 61.300 0.087 0.000 1.093 9 I CB 1.695 39.701 38.000 0.010 0.000 1.267 9 I HN 0.674 nan 8.210 nan 0.000 0.431 10 S N 6.090 121.698 115.700 -0.153 0.000 2.442 10 S HA 0.581 5.051 4.470 -0.000 0.000 0.297 10 S C -0.559 173.869 174.600 -0.285 0.000 1.131 10 S CA -0.336 57.810 58.200 -0.090 0.000 1.092 10 S CB 0.575 63.814 63.200 0.064 0.000 0.998 10 S HN 0.267 nan 8.310 nan 0.000 0.478 11 F N 3.798 123.781 119.950 0.055 0.000 2.291 11 F HA 0.342 4.869 4.527 -0.000 0.000 0.368 11 F C -1.698 174.154 175.800 0.086 0.000 1.085 11 F CA -2.046 55.999 58.000 0.074 0.000 1.165 11 F CB 0.808 39.865 39.000 0.095 0.000 1.429 11 F HN 0.422 nan 8.300 nan 0.000 0.503 12 P HA -0.086 nan 4.420 nan 0.000 0.217 12 P C 0.364 177.784 177.300 0.200 0.000 1.162 12 P CA 1.544 64.768 63.100 0.208 0.000 0.901 12 P CB 0.252 32.019 31.700 0.111 0.000 0.793 13 G N -3.865 105.035 108.800 0.166 0.000 2.368 13 G HA2 0.302 4.262 3.960 -0.000 0.000 0.301 13 G HA3 0.302 4.262 3.960 -0.000 0.000 0.301 13 G C -1.457 173.492 174.900 0.082 0.000 1.640 13 G CA -0.677 44.499 45.100 0.126 0.000 0.941 13 G HN -0.146 nan 8.290 nan 0.000 0.695 14 T N 0.789 115.378 114.554 0.059 0.000 2.824 14 T HA 0.728 5.078 4.350 -0.000 0.000 0.280 14 T C -0.259 174.382 174.700 -0.098 0.000 0.995 14 T CA -0.292 61.800 62.100 -0.014 0.000 1.009 14 T CB 1.696 70.605 68.868 0.068 0.000 0.955 14 T HN 0.679 nan 8.240 nan 0.000 0.452 15 Q N 3.075 122.737 119.800 -0.230 0.000 2.444 15 Q HA 0.152 4.491 4.340 -0.000 0.000 0.239 15 Q C -0.945 174.842 176.000 -0.356 0.000 0.853 15 Q CA -0.629 55.045 55.803 -0.215 0.000 0.856 15 Q CB 0.943 29.614 28.738 -0.112 0.000 1.413 15 Q HN 0.637 nan 8.270 nan 0.000 0.437 16 N N 4.660 123.116 118.700 -0.406 0.000 2.138 16 N HA -0.067 4.673 4.740 -0.000 0.000 0.271 16 N C -1.644 173.766 175.510 -0.167 0.000 1.272 16 N CA 0.188 53.027 53.050 -0.351 0.000 0.819 16 N CB 0.892 39.370 38.487 -0.016 0.000 1.052 16 N HN 0.536 nan 8.380 nan 0.000 0.479 17 P HA 0.120 nan 4.420 nan 0.000 0.257 17 P C -0.723 176.501 177.300 -0.126 0.000 1.325 17 P CA 0.302 63.385 63.100 -0.028 0.000 0.850 17 P CB 0.198 31.951 31.700 0.090 0.000 1.324 18 K N 0.788 120.993 120.400 -0.325 0.000 2.262 18 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 18 K C -0.764 175.596 176.600 -0.400 0.000 1.066 18 K CA -0.366 55.805 56.287 -0.194 0.000 0.901 18 K CB 0.517 32.961 32.500 -0.093 0.000 1.089 18 K HN -0.027 nan 8.250 nan 0.000 0.476 19 F N 4.735 124.804 119.950 0.199 0.000 2.564 19 F HA 0.223 4.750 4.527 -0.000 0.000 0.368 19 F C -2.028 173.928 175.800 0.260 0.000 1.127 19 F CA -2.472 55.646 58.000 0.196 0.000 1.170 19 F CB 1.128 40.267 39.000 0.232 0.000 1.397 19 F HN 0.317 nan 8.300 nan 0.000 0.493 20 P HA 0.023 nan 4.420 nan 0.000 0.264 20 P C -0.627 176.976 177.300 0.505 0.000 1.193 20 P CA 0.864 64.178 63.100 0.357 0.000 0.763 20 P CB 0.705 32.581 31.700 0.293 0.000 0.810 21 H N 1.768 121.022 119.070 0.306 0.000 2.917 21 H HA 0.497 5.052 4.556 -0.000 0.000 0.299 21 H C -1.867 173.636 175.328 0.291 0.000 1.418 21 H CA -0.971 55.261 56.048 0.306 0.000 1.138 21 H CB 0.356 30.087 29.762 -0.052 0.000 1.830 21 H HN 0.201 nan 8.280 nan 0.000 0.514 22 L N 1.081 122.450 121.223 0.243 0.000 2.354 22 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 22 L C -0.016 176.961 176.870 0.178 0.000 1.005 22 L CA -0.888 53.995 54.840 0.071 0.000 0.819 22 L CB 2.501 44.508 42.059 -0.086 0.000 1.311 22 L HN 0.550 nan 8.230 nan 0.000 0.423 23 R N 1.970 122.549 120.500 0.132 0.000 2.502 23 R HA 0.416 4.756 4.340 -0.000 0.000 0.298 23 R C -1.570 174.804 176.300 0.125 0.000 1.018 23 R CA -0.594 55.635 56.100 0.215 0.000 0.899 23 R CB 1.349 31.823 30.300 0.290 0.000 1.181 23 R HN 0.350 nan 8.270 nan 0.000 0.444 24 F N 4.392 124.438 119.950 0.160 0.000 2.538 24 F HA 0.050 4.577 4.527 -0.000 0.000 0.371 24 F C 1.966 177.839 175.800 0.121 0.000 1.087 24 F CA -0.069 58.035 58.000 0.174 0.000 1.250 24 F CB 0.752 39.829 39.000 0.129 0.000 1.110 24 F HN 0.420 nan 8.300 nan 0.000 0.570 25 M N 0.785 120.511 119.600 0.210 0.000 2.159 25 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 25 M C 0.745 177.125 176.300 0.133 0.000 1.063 25 M CA 1.359 56.737 55.300 0.129 0.000 1.110 25 M CB -0.762 31.879 32.600 0.067 0.000 1.374 25 M HN 0.586 nan 8.290 nan 0.000 0.411 26 Q N 1.549 121.452 119.800 0.172 0.000 2.271 26 Q HA 0.209 4.549 4.340 -0.000 0.000 0.258 26 Q C -0.457 175.613 176.000 0.116 0.000 0.936 26 Q CA -0.371 55.505 55.803 0.122 0.000 0.909 26 Q CB 1.464 30.265 28.738 0.107 0.000 1.253 26 Q HN 0.376 nan 8.270 nan 0.000 0.440 27 T N 0.953 115.554 114.554 0.078 0.000 2.868 27 T HA 0.352 4.702 4.350 -0.000 0.000 0.292 27 T C 0.511 175.237 174.700 0.042 0.000 1.028 27 T CA -0.691 61.446 62.100 0.060 0.000 1.059 27 T CB 0.496 69.392 68.868 0.046 0.000 0.991 27 T HN 0.506 nan 8.240 nan 0.000 0.531 28 L N 2.622 123.863 121.223 0.030 0.000 2.453 28 L HA 0.415 4.755 4.340 -0.000 0.000 0.261 28 L C -1.544 175.337 176.870 0.020 0.000 1.179 28 L CA -2.205 52.646 54.840 0.018 0.000 0.813 28 L CB 0.300 42.369 42.059 0.015 0.000 1.110 28 L HN 0.577 nan 8.230 nan 0.000 0.466 29 P HA 0.212 nan 4.420 nan 0.000 0.282 29 P C -1.112 176.198 177.300 0.016 0.000 1.287 29 P CA -0.583 62.526 63.100 0.015 0.000 0.792 29 P CB 0.874 32.582 31.700 0.012 0.000 1.163 30 A N 0.184 123.012 122.820 0.014 0.000 2.425 30 A HA 0.488 4.808 4.320 -0.000 0.000 0.249 30 A C 0.293 177.887 177.584 0.016 0.000 1.084 30 A CA -0.074 51.971 52.037 0.013 0.000 0.781 30 A CB -0.493 18.511 19.000 0.006 0.000 1.019 30 A HN 0.449 nan 8.150 nan 0.000 0.490 31 V N 0.380 120.312 119.914 0.030 0.000 2.971 31 V HA 0.756 4.876 4.120 -0.000 0.000 0.309 31 V C 0.234 176.374 176.094 0.077 0.000 1.130 31 V CA -0.705 61.623 62.300 0.046 0.000 0.964 31 V CB 1.826 33.684 31.823 0.058 0.000 1.029 31 V HN 1.039 nan 8.190 nan 0.000 0.427 32 R N 1.184 121.695 120.500 0.018 0.000 2.437 32 R HA 0.540 4.880 4.340 -0.000 0.000 0.257 32 R C 0.136 176.271 176.300 -0.276 0.000 0.927 32 R CA -0.380 55.687 56.100 -0.055 0.000 1.078 32 R CB 0.534 30.782 30.300 -0.086 0.000 1.161 32 R HN 0.811 nan 8.270 nan 0.000 0.529 33 Q N 0.683 120.403 119.800 -0.134 0.000 2.418 33 Q HA 0.538 4.878 4.340 -0.000 0.000 0.282 33 Q C -2.047 173.993 176.000 0.067 0.000 1.044 33 Q CA -1.100 54.583 55.803 -0.199 0.000 0.813 33 Q CB 2.850 31.481 28.738 -0.179 0.000 1.428 33 Q HN 0.016 nan 8.270 nan 0.000 0.402 34 L N 0.398 121.723 121.223 0.169 0.000 2.549 34 L HA 0.540 4.880 4.340 -0.000 0.000 0.259 34 L C -1.604 175.336 176.870 0.117 0.000 0.934 34 L CA 0.163 55.041 54.840 0.063 0.000 0.865 34 L CB 2.795 44.706 42.059 -0.247 0.000 1.352 34 L HN 0.661 nan 8.230 nan 0.000 0.410 35 T N 3.511 118.127 114.554 0.103 0.000 2.840 35 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 35 T C -1.104 173.677 174.700 0.136 0.000 0.991 35 T CA -0.380 61.826 62.100 0.177 0.000 0.964 35 T CB 1.474 70.458 68.868 0.194 0.000 0.954 35 T HN 0.267 nan 8.240 nan 0.000 0.438 36 V N 3.226 123.176 119.914 0.060 0.000 2.378 36 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 36 V C -0.156 175.959 176.094 0.035 0.000 1.016 36 V CA -0.717 61.522 62.300 -0.101 0.000 0.840 36 V CB 1.125 32.684 31.823 -0.440 0.000 0.994 36 V HN 1.004 nan 8.190 nan 0.000 0.431 37 c N 5.468 124.103 118.600 0.059 0.000 2.507 37 c HA 0.952 5.522 4.570 -0.000 0.000 0.319 37 c C -0.301 173.728 174.090 -0.103 0.000 1.208 37 c CA -0.455 55.909 56.329 0.058 0.000 1.619 37 c CB 1.543 44.245 42.510 0.320 0.000 2.230 37 c HN 0.974 nan 8.230 nan 0.000 0.492 38 Q N 1.945 121.556 119.800 -0.315 0.000 2.702 38 Q HA 0.411 4.751 4.340 -0.000 0.000 0.289 38 Q C -2.011 173.763 176.000 -0.377 0.000 0.923 38 Q CA -0.765 54.850 55.803 -0.313 0.000 0.787 38 Q CB 1.107 29.679 28.738 -0.277 0.000 1.476 38 Q HN 0.791 nan 8.270 nan 0.000 0.402 39 R N 1.220 121.613 120.500 -0.177 0.000 2.294 39 R HA 0.736 5.076 4.340 -0.000 0.000 0.319 39 R C -0.063 176.425 176.300 0.314 0.000 0.984 39 R CA -0.351 55.778 56.100 0.048 0.000 0.861 39 R CB 0.965 31.242 30.300 -0.039 0.000 1.104 39 R HN 0.655 nan 8.270 nan 0.000 0.451 40 I N -1.516 119.301 120.570 0.412 0.000 2.730 40 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 40 I C -0.968 175.285 176.117 0.226 0.000 1.089 40 I CA -1.010 60.496 61.300 0.342 0.000 1.041 40 I CB 2.417 40.491 38.000 0.124 0.000 1.235 40 I HN 0.432 nan 8.210 nan 0.000 0.423 41 K N 6.483 126.784 120.400 -0.165 0.000 2.575 41 K HA 0.517 4.837 4.320 -0.000 0.000 0.236 41 K C -2.791 173.626 176.600 -0.305 0.000 0.976 41 K CA -1.718 54.308 56.287 -0.435 0.000 0.985 41 K CB 1.671 33.479 32.500 -1.153 0.000 1.198 41 K HN 0.434 nan 8.250 nan 0.000 0.464 42 P HA 0.063 nan 4.420 nan 0.000 0.275 42 P C -0.296 176.865 177.300 -0.231 0.000 1.227 42 P CA -0.351 62.578 63.100 -0.284 0.000 0.781 42 P CB 0.529 32.224 31.700 -0.007 0.000 0.906 43 F N 0.809 120.421 119.950 -0.564 0.000 2.731 43 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 43 F C 1.243 176.907 175.800 -0.226 0.000 1.106 43 F CA 0.252 58.041 58.000 -0.351 0.000 1.329 43 F CB -0.772 38.037 39.000 -0.319 0.000 1.100 43 F HN 0.454 nan 8.300 nan 0.000 0.592 44 H N -4.172 114.879 119.070 -0.031 0.000 3.012 44 H HA 0.546 5.102 4.556 -0.000 0.000 0.367 44 H C 0.594 175.920 175.328 -0.004 0.000 1.211 44 H CA -1.202 54.833 56.048 -0.022 0.000 1.139 44 H CB 0.745 30.485 29.762 -0.037 0.000 1.838 44 H HN -0.234 nan 8.280 nan 0.000 0.550 45 R N 0.364 120.992 120.500 0.214 0.000 2.119 45 R HA -0.014 4.326 4.340 -0.000 0.000 0.222 45 R C 0.263 176.698 176.300 0.224 0.000 1.088 45 R CA 0.613 56.815 56.100 0.170 0.000 0.984 45 R CB -0.094 30.268 30.300 0.103 0.000 0.884 45 R HN 0.784 nan 8.270 nan 0.000 0.447 46 N N 1.284 120.103 118.700 0.198 0.000 2.415 46 N HA -0.044 4.696 4.740 -0.000 0.000 0.248 46 N C -0.505 175.123 175.510 0.196 0.000 1.271 46 N CA 0.188 53.290 53.050 0.087 0.000 0.913 46 N CB 0.302 38.746 38.487 -0.071 0.000 1.129 46 N HN -0.234 nan 8.380 nan 0.000 0.444 47 T N 0.071 114.679 114.554 0.091 0.000 2.933 47 T HA 0.346 4.696 4.350 -0.000 0.000 0.306 47 T C 0.604 175.418 174.700 0.190 0.000 1.045 47 T CA 0.232 62.410 62.100 0.130 0.000 1.143 47 T CB 0.105 68.978 68.868 0.008 0.000 1.003 47 T HN 0.703 nan 8.240 nan 0.000 0.540 48 G N 1.644 110.572 108.800 0.214 0.000 2.719 48 G HA2 0.549 4.509 3.960 -0.000 0.000 0.298 48 G HA3 0.549 4.509 3.960 -0.000 0.000 0.298 48 G C -1.862 173.068 174.900 0.050 0.000 1.411 48 G CA -0.769 44.539 45.100 0.348 0.000 0.991 48 G HN 0.563 nan 8.290 nan 0.000 0.509 49 Y N 1.582 121.992 120.300 0.182 0.000 2.326 49 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 49 Y C 1.333 177.182 175.900 -0.086 0.000 1.023 49 Y CA -0.603 57.513 58.100 0.027 0.000 1.143 49 Y CB 1.672 40.139 38.460 0.011 0.000 1.183 49 Y HN 0.393 nan 8.280 nan 0.000 0.485 50 I N 1.472 121.941 120.570 -0.168 0.000 2.499 50 I HA -0.042 4.128 4.170 -0.000 0.000 0.243 50 I C 0.041 176.078 176.117 -0.134 0.000 1.085 50 I CA 0.535 61.617 61.300 -0.364 0.000 1.422 50 I CB 0.263 37.880 38.000 -0.638 0.000 1.165 50 I HN 0.367 nan 8.210 nan 0.000 0.440 51 F N 1.624 121.458 119.950 -0.193 0.000 2.402 51 F HA 0.479 5.006 4.527 -0.000 0.000 0.355 51 F C 0.009 175.807 175.800 -0.003 0.000 1.123 51 F CA -0.667 57.282 58.000 -0.084 0.000 1.021 51 F CB 1.270 40.225 39.000 -0.075 0.000 1.160 51 F HN -0.255 nan 8.300 nan 0.000 0.451 52 S N 6.655 122.208 115.700 -0.245 0.000 2.552 52 S HA 0.556 5.026 4.470 -0.000 0.000 0.314 52 S C -1.279 173.181 174.600 -0.233 0.000 1.099 52 S CA -0.532 57.597 58.200 -0.119 0.000 1.070 52 S CB 0.769 63.929 63.200 -0.067 0.000 0.998 52 S HN 0.865 nan 8.310 nan 0.000 0.474 53 C N 5.272 124.546 119.300 -0.043 0.000 2.345 53 C HA 0.924 5.384 4.460 -0.000 0.000 0.323 53 C C 0.015 175.020 174.990 0.026 0.000 1.276 53 C CA -0.042 58.967 59.018 -0.015 0.000 1.543 53 C CB -0.340 27.489 27.740 0.148 0.000 2.211 53 C HN 1.074 nan 8.230 nan 0.000 0.493 54 A N 4.408 127.232 122.820 0.006 0.000 2.449 54 A HA 0.911 5.231 4.320 -0.000 0.000 0.302 54 A C -0.105 177.488 177.584 0.015 0.000 1.048 54 A CA -0.202 51.840 52.037 0.008 0.000 0.708 54 A CB 1.597 20.590 19.000 -0.012 0.000 1.274 54 A HN 1.126 nan 8.150 nan 0.000 0.410 55 T N -1.463 113.102 114.554 0.019 0.000 2.940 55 T HA 0.541 4.891 4.350 -0.000 0.000 0.288 55 T C 1.375 176.079 174.700 0.008 0.000 1.045 55 T CA 0.150 62.262 62.100 0.020 0.000 1.018 55 T CB 1.120 70.009 68.868 0.035 0.000 1.151 55 T HN 1.342 nan 8.240 nan 0.000 0.529 56 S N 1.196 116.900 115.700 0.007 0.000 2.374 56 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 56 S C 1.385 175.983 174.600 -0.004 0.000 1.037 56 S CA 1.172 59.371 58.200 -0.002 0.000 1.024 56 S CB -0.777 62.424 63.200 0.001 0.000 0.861 56 S HN 0.738 nan 8.310 nan 0.000 0.456 57 N N 0.935 119.638 118.700 0.006 0.000 2.280 57 N HA 0.179 4.919 4.740 -0.000 0.000 0.192 57 N C 0.035 175.546 175.510 0.003 0.000 1.109 57 N CA 0.322 53.375 53.050 0.005 0.000 0.855 57 N CB 0.506 39.001 38.487 0.013 0.000 0.974 57 N HN 0.527 nan 8.380 nan 0.000 0.482 58 Q N 1.145 120.947 119.800 0.004 0.000 2.709 58 Q HA 0.087 4.427 4.340 -0.000 0.000 0.232 58 Q C -0.328 175.666 176.000 -0.011 0.000 0.856 58 Q CA -0.431 55.370 55.803 -0.003 0.000 0.788 58 Q CB 0.631 29.380 28.738 0.017 0.000 1.386 58 Q HN 0.093 nan 8.270 nan 0.000 0.453 59 D N 1.656 122.037 120.400 -0.031 0.000 2.312 59 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 59 D C -0.396 175.876 176.300 -0.047 0.000 0.964 59 D CA 0.398 54.373 54.000 -0.042 0.000 0.877 59 D CB 0.346 41.108 40.800 -0.062 0.000 0.924 59 D HN 0.312 nan 8.370 nan 0.000 0.515 60 N N 0.773 119.442 118.700 -0.051 0.000 2.699 60 N HA 0.072 4.812 4.740 -0.000 0.000 0.317 60 N C 1.047 176.527 175.510 -0.050 0.000 1.661 60 N CA -0.268 52.742 53.050 -0.066 0.000 0.979 60 N CB 1.018 39.447 38.487 -0.097 0.000 1.329 60 N HN 0.089 nan 8.380 nan 0.000 0.497 61 Q N -0.378 119.428 119.800 0.010 0.000 2.046 61 Q HA 0.043 4.383 4.340 -0.000 0.000 0.200 61 Q C -0.286 175.768 176.000 0.091 0.000 0.975 61 Q CA 1.072 56.913 55.803 0.064 0.000 0.836 61 Q CB 0.256 29.067 28.738 0.121 0.000 0.896 61 Q HN 0.426 nan 8.270 nan 0.000 0.428 62 F N -0.209 119.697 119.950 -0.073 0.000 2.651 62 F HA 0.390 4.916 4.527 -0.000 0.000 0.329 62 F C -1.676 174.134 175.800 0.017 0.000 1.186 62 F CA -0.765 57.178 58.000 -0.095 0.000 1.046 62 F CB 1.143 40.109 39.000 -0.056 0.000 1.296 62 F HN -0.195 nan 8.300 nan 0.000 0.497 63 I N 4.730 125.116 120.570 -0.306 0.000 2.571 63 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 63 I C -0.536 175.437 176.117 -0.239 0.000 1.115 63 I CA -0.856 60.392 61.300 -0.086 0.000 1.045 63 I CB 2.361 40.370 38.000 0.014 0.000 1.238 63 I HN 0.593 nan 8.210 nan 0.000 0.424 64 T N 1.702 116.153 114.554 -0.171 0.000 2.929 64 T HA 0.853 5.203 4.350 -0.000 0.000 0.284 64 T C -0.062 174.498 174.700 -0.232 0.000 1.014 64 T CA -0.539 61.309 62.100 -0.420 0.000 1.051 64 T CB 1.852 70.262 68.868 -0.762 0.000 1.028 64 T HN 0.795 nan 8.240 nan 0.000 0.485 65 S N 1.373 116.938 115.700 -0.225 0.000 2.643 65 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 65 S C -0.928 173.662 174.600 -0.016 0.000 1.166 65 S CA -1.132 56.920 58.200 -0.247 0.000 0.815 65 S CB 1.470 64.317 63.200 -0.588 0.000 1.139 65 S HN 1.426 nan 8.310 nan 0.000 0.472 66 M N -0.171 119.447 119.600 0.031 0.000 2.773 66 M HA 0.885 5.365 4.480 -0.000 0.000 0.270 66 M C -2.077 174.342 176.300 0.198 0.000 1.238 66 M CA -0.974 54.381 55.300 0.093 0.000 0.832 66 M CB 1.855 34.484 32.600 0.048 0.000 1.672 66 M HN 1.269 nan 8.290 nan 0.000 0.480 67 Y N -1.680 118.624 120.300 0.007 0.000 2.662 67 Y HA 0.758 5.308 4.550 -0.000 0.000 0.334 67 Y C -2.470 173.401 175.900 -0.048 0.000 1.185 67 Y CA -1.405 56.687 58.100 -0.014 0.000 1.074 67 Y CB 0.711 39.120 38.460 -0.084 0.000 1.330 67 Y HN 0.597 nan 8.280 nan 0.000 0.458 68 V N 3.515 123.536 119.914 0.179 0.000 2.398 68 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 68 V C 0.025 176.212 176.094 0.155 0.000 1.026 68 V CA -1.081 61.246 62.300 0.045 0.000 0.868 68 V CB 1.257 33.097 31.823 0.028 0.000 0.982 68 V HN 0.765 nan 8.190 nan 0.000 0.443 69 K N 1.960 122.397 120.400 0.061 0.000 2.149 69 K HA 0.139 4.459 4.320 -0.000 0.000 0.245 69 K C 1.533 178.167 176.600 0.056 0.000 1.024 69 K CA 0.451 56.804 56.287 0.110 0.000 0.899 69 K CB 0.499 33.024 32.500 0.042 0.000 1.038 69 K HN 0.843 nan 8.250 nan 0.000 0.496 70 S N 0.654 116.381 115.700 0.045 0.000 2.387 70 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 70 S C 1.236 175.844 174.600 0.014 0.000 1.035 70 S CA 1.824 60.038 58.200 0.023 0.000 1.014 70 S CB -0.367 62.841 63.200 0.014 0.000 0.836 70 S HN 0.791 nan 8.310 nan 0.000 0.466 71 D N 0.594 120.999 120.400 0.009 0.000 2.336 71 D HA 0.204 4.844 4.640 -0.000 0.000 0.229 71 D C 1.399 177.698 176.300 -0.002 0.000 1.061 71 D CA 0.677 54.679 54.000 0.002 0.000 0.875 71 D CB -0.654 40.145 40.800 -0.002 0.000 0.904 71 D HN 0.685 nan 8.370 nan 0.000 0.525 72 G N -0.287 108.511 108.800 -0.004 0.000 2.176 72 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 72 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 72 G C 0.396 175.269 174.900 -0.045 0.000 0.979 72 G CA 0.293 45.385 45.100 -0.014 0.000 0.641 72 G HN 0.452 nan 8.290 nan 0.000 0.530 73 T N 1.343 115.866 114.554 -0.053 0.000 2.901 73 T HA 0.446 4.796 4.350 -0.000 0.000 0.301 73 T C 0.393 175.005 174.700 -0.146 0.000 1.012 73 T CA 0.075 62.123 62.100 -0.087 0.000 1.135 73 T CB 1.593 70.415 68.868 -0.077 0.000 0.936 73 T HN 0.664 nan 8.240 nan 0.000 0.539 74 L N 4.208 125.326 121.223 -0.175 0.000 2.331 74 L HA 0.433 4.773 4.340 -0.000 0.000 0.278 74 L C -0.211 176.493 176.870 -0.276 0.000 1.106 74 L CA -0.024 54.679 54.840 -0.228 0.000 0.824 74 L CB 0.365 42.288 42.059 -0.226 0.000 1.142 74 L HN 0.473 nan 8.230 nan 0.000 0.443 75 N N 4.360 122.810 118.700 -0.417 0.000 2.399 75 N HA 0.565 5.305 4.740 -0.000 0.000 0.280 75 N C -1.551 173.793 175.510 -0.277 0.000 1.008 75 N CA -0.300 52.457 53.050 -0.489 0.000 0.894 75 N CB 1.472 39.278 38.487 -1.134 0.000 1.273 75 N HN 0.554 nan 8.380 nan 0.000 0.486 76 L N 1.423 122.591 121.223 -0.092 0.000 2.296 76 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 76 L C 0.783 177.740 176.870 0.144 0.000 1.023 76 L CA -0.863 53.980 54.840 0.004 0.000 0.812 76 L CB 1.710 43.653 42.059 -0.194 0.000 1.223 76 L HN 0.498 nan 8.230 nan 0.000 0.421 77 G N 2.700 111.623 108.800 0.205 0.000 2.473 77 G HA2 0.717 4.677 3.960 -0.000 0.000 0.321 77 G HA3 0.717 4.677 3.960 -0.000 0.000 0.321 77 G C -1.828 173.001 174.900 -0.118 0.000 1.200 77 G CA -0.415 44.572 45.100 -0.189 0.000 0.963 77 G HN 0.352 nan 8.290 nan 0.000 0.483 78 L N -0.285 120.777 121.223 -0.269 0.000 2.445 78 L HA 0.700 5.040 4.340 -0.000 0.000 0.262 78 L C -0.708 175.958 176.870 -0.341 0.000 0.974 78 L CA -0.666 53.997 54.840 -0.294 0.000 0.822 78 L CB 2.467 44.408 42.059 -0.197 0.000 1.339 78 L HN 0.638 nan 8.230 nan 0.000 0.409 79 Q N 3.349 122.912 119.800 -0.396 0.000 2.304 79 Q HA 0.776 5.116 4.340 -0.000 0.000 0.270 79 Q C -2.184 173.566 176.000 -0.418 0.000 1.035 79 Q CA -0.689 54.929 55.803 -0.309 0.000 0.781 79 Q CB 2.291 30.923 28.738 -0.177 0.000 1.261 79 Q HN 0.588 nan 8.270 nan 0.000 0.444 80 V N 4.300 123.995 119.914 -0.365 0.000 2.588 80 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 80 V C -0.147 175.753 176.094 -0.322 0.000 1.042 80 V CA -0.725 61.334 62.300 -0.403 0.000 0.877 80 V CB 1.551 33.034 31.823 -0.566 0.000 0.996 80 V HN 1.060 nan 8.190 nan 0.000 0.425 81 N N 3.924 122.426 118.700 -0.331 0.000 2.705 81 N HA -0.246 4.494 4.740 -0.000 0.000 0.255 81 N C 0.677 176.052 175.510 -0.225 0.000 1.008 81 N CA 1.481 54.305 53.050 -0.377 0.000 0.742 81 N CB -0.729 37.257 38.487 -0.835 0.000 0.906 81 N HN 1.877 nan 8.380 nan 0.000 0.541 82 A N -1.755 120.968 122.820 -0.161 0.000 2.816 82 A HA -0.252 4.068 4.320 -0.000 0.000 0.270 82 A C 1.076 178.596 177.584 -0.107 0.000 1.413 82 A CA 1.617 53.584 52.037 -0.117 0.000 0.866 82 A CB -2.451 16.495 19.000 -0.091 0.000 1.032 82 A HN 1.822 nan 8.150 nan 0.000 0.642 83 S N 0.162 115.786 115.700 -0.127 0.000 2.626 83 S HA 0.643 5.113 4.470 -0.000 0.000 0.257 83 S C 0.680 175.232 174.600 -0.081 0.000 1.288 83 S CA 0.196 58.338 58.200 -0.097 0.000 0.980 83 S CB 0.749 63.887 63.200 -0.104 0.000 0.975 83 S HN 1.966 nan 8.310 nan 0.000 0.577 84 S N 0.717 116.382 115.700 -0.058 0.000 2.614 84 S HA 0.292 4.762 4.470 -0.000 0.000 0.265 84 S C -0.130 174.421 174.600 -0.081 0.000 1.303 84 S CA -0.953 57.223 58.200 -0.041 0.000 1.000 84 S CB -0.260 62.933 63.200 -0.013 0.000 0.935 84 S HN 0.698 nan 8.310 nan 0.000 0.551 85 N N 2.014 120.666 118.700 -0.080 0.000 2.475 85 N HA 0.164 4.904 4.740 -0.000 0.000 0.267 85 N C -0.613 174.692 175.510 -0.342 0.000 1.169 85 N CA 0.052 52.955 53.050 -0.245 0.000 0.947 85 N CB 0.418 38.751 38.487 -0.257 0.000 1.061 85 N HN 0.467 nan 8.380 nan 0.000 0.466 86 K N 2.900 123.066 120.400 -0.391 0.000 2.213 86 K HA 0.314 4.634 4.320 -0.000 0.000 0.270 86 K C -0.653 175.715 176.600 -0.387 0.000 1.002 86 K CA -0.434 55.699 56.287 -0.257 0.000 0.868 86 K CB 0.772 33.195 32.500 -0.129 0.000 1.093 86 K HN 0.398 nan 8.250 nan 0.000 0.454 87 Y N 1.763 122.071 120.300 0.014 0.000 2.409 87 Y HA 0.508 5.058 4.550 -0.000 0.000 0.339 87 Y C 0.345 176.218 175.900 -0.046 0.000 1.033 87 Y CA -0.828 57.265 58.100 -0.012 0.000 1.094 87 Y CB 1.569 40.047 38.460 0.030 0.000 1.210 87 Y HN 0.338 nan 8.280 nan 0.000 0.456 88 I N 1.893 122.511 120.570 0.079 0.000 2.499 88 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 88 I C -0.392 175.689 176.117 -0.060 0.000 1.048 88 I CA -0.712 60.579 61.300 -0.014 0.000 1.062 88 I CB 1.999 39.957 38.000 -0.071 0.000 1.238 88 I HN 0.503 nan 8.210 nan 0.000 0.426 89 S N 4.722 120.380 115.700 -0.070 0.000 2.565 89 S HA 0.386 4.856 4.470 -0.000 0.000 0.274 89 S C -0.506 174.031 174.600 -0.105 0.000 1.309 89 S CA -0.285 57.851 58.200 -0.107 0.000 1.043 89 S CB 0.466 63.614 63.200 -0.086 0.000 0.939 89 S HN 0.678 nan 8.310 nan 0.000 0.504 90 c N 6.168 124.697 118.600 -0.117 0.000 2.351 90 c HA 0.535 5.105 4.570 -0.000 0.000 0.326 90 c C -1.885 172.160 174.090 -0.075 0.000 1.272 90 c CA -1.390 54.880 56.329 -0.097 0.000 1.650 90 c CB 1.322 43.770 42.510 -0.103 0.000 2.257 90 c HN 0.715 nan 8.230 nan 0.000 0.505 91 P HA 0.215 nan 4.420 nan 0.000 0.232 91 P C -0.547 176.743 177.300 -0.016 0.000 1.738 91 P CA 0.772 63.853 63.100 -0.032 0.000 0.948 91 P CB -0.082 31.605 31.700 -0.022 0.000 1.943 92 I N -0.858 119.694 120.570 -0.031 0.000 2.644 92 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 92 I C -0.844 175.248 176.117 -0.041 0.000 1.180 92 I CA -1.182 60.112 61.300 -0.010 0.000 1.040 92 I CB 3.004 41.012 38.000 0.014 0.000 1.255 92 I HN -0.150 nan 8.210 nan 0.000 0.422 93 E N 7.560 127.759 120.200 -0.002 0.000 2.259 93 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 93 E C -1.058 175.530 176.600 -0.020 0.000 1.037 93 E CA -0.602 55.792 56.400 -0.010 0.000 0.854 93 E CB 0.870 30.584 29.700 0.024 0.000 1.051 93 E HN 0.409 nan 8.360 nan 0.000 0.409 94 I N 4.625 125.137 120.570 -0.097 0.000 2.342 94 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 94 I C -0.067 176.067 176.117 0.029 0.000 1.010 94 I CA -0.363 60.837 61.300 -0.168 0.000 1.308 94 I CB 1.208 39.035 38.000 -0.290 0.000 1.400 94 I HN 0.595 nan 8.210 nan 0.000 0.488 95 E N 7.190 127.510 120.200 0.200 0.000 2.114 95 E HA 0.354 4.704 4.350 -0.000 0.000 0.266 95 E C -0.344 176.368 176.600 0.187 0.000 0.896 95 E CA -0.770 55.733 56.400 0.172 0.000 0.750 95 E CB 1.903 31.710 29.700 0.179 0.000 1.121 95 E HN 0.433 nan 8.360 nan 0.000 0.413 96 L N 1.366 122.655 121.223 0.109 0.000 2.559 96 L HA 0.042 4.382 4.340 -0.000 0.000 0.282 96 L C 1.468 178.400 176.870 0.102 0.000 1.232 96 L CA 1.042 55.943 54.840 0.102 0.000 0.885 96 L CB -0.075 42.024 42.059 0.067 0.000 1.131 96 L HN 0.953 nan 8.230 nan 0.000 0.498 97 G N 1.444 110.314 108.800 0.116 0.000 2.194 97 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.236 97 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.236 97 G C 0.185 175.071 174.900 -0.023 0.000 0.987 97 G CA -0.454 44.690 45.100 0.072 0.000 0.635 97 G HN 0.512 nan 8.290 nan 0.000 0.520 98 Q N -0.825 118.986 119.800 0.019 0.000 2.226 98 Q HA 0.573 4.913 4.340 -0.000 0.000 0.256 98 Q C -0.343 175.520 176.000 -0.230 0.000 0.962 98 Q CA -0.699 55.052 55.803 -0.086 0.000 0.887 98 Q CB 1.075 29.780 28.738 -0.054 0.000 1.282 98 Q HN 0.387 nan 8.270 nan 0.000 0.449 99 W N 1.352 122.490 121.300 -0.270 0.000 2.261 99 W HA 0.356 5.016 4.660 -0.000 0.000 0.323 99 W C -0.487 175.673 176.519 -0.597 0.000 1.243 99 W CA 0.029 57.236 57.345 -0.231 0.000 1.210 99 W CB 0.633 30.035 29.460 -0.097 0.000 1.149 99 W HN 0.428 nan 8.180 nan 0.000 0.562 100 Y N 0.738 121.262 120.300 0.374 0.000 2.544 100 Y HA 0.192 4.742 4.550 -0.000 0.000 0.342 100 Y C -0.254 175.780 175.900 0.224 0.000 1.062 100 Y CA -1.373 56.870 58.100 0.238 0.000 1.023 100 Y CB 1.544 40.092 38.460 0.148 0.000 1.308 100 Y HN 0.301 nan 8.280 nan 0.000 0.457 101 H N 2.351 121.571 119.070 0.251 0.000 2.488 101 H HA 0.707 5.263 4.556 -0.000 0.000 0.322 101 H C -1.574 173.843 175.328 0.149 0.000 1.078 101 H CA -0.300 55.841 56.048 0.156 0.000 1.260 101 H CB 1.218 31.031 29.762 0.085 0.000 1.425 101 H HN 0.524 nan 8.280 nan 0.000 0.471 102 V N 4.999 124.756 119.914 -0.260 0.000 2.735 102 V HA 0.308 4.428 4.120 -0.000 0.000 0.310 102 V C -0.408 175.626 176.094 -0.100 0.000 1.061 102 V CA -0.673 61.583 62.300 -0.072 0.000 0.913 102 V CB 1.943 33.748 31.823 -0.030 0.000 1.005 102 V HN 0.889 nan 8.190 nan 0.000 0.428 103 c N 3.513 122.162 118.600 0.083 0.000 2.686 103 c HA 0.713 5.283 4.570 -0.000 0.000 0.318 103 c C -1.058 173.141 174.090 0.180 0.000 1.160 103 c CA -0.450 55.977 56.329 0.165 0.000 1.396 103 c CB 1.132 43.762 42.510 0.199 0.000 1.924 103 c HN 1.020 nan 8.230 nan 0.000 0.471 104 H N 2.309 121.452 119.070 0.121 0.000 2.481 104 H HA 0.608 5.164 4.556 -0.000 0.000 0.333 104 H C -0.469 174.995 175.328 0.227 0.000 1.066 104 H CA -0.198 55.944 56.048 0.155 0.000 1.209 104 H CB 1.613 31.434 29.762 0.099 0.000 1.445 104 H HN 0.438 nan 8.280 nan 0.000 0.488 105 V N 4.061 124.185 119.914 0.349 0.000 2.384 105 V HA 0.200 4.320 4.120 -0.000 0.000 0.287 105 V C -0.939 175.378 176.094 0.371 0.000 1.020 105 V CA -0.811 61.675 62.300 0.310 0.000 0.850 105 V CB 1.000 32.983 31.823 0.266 0.000 0.987 105 V HN 0.761 nan 8.190 nan 0.000 0.436 106 W N 4.590 126.010 121.300 0.200 0.000 2.785 106 W HA 0.702 5.362 4.660 -0.000 0.000 0.333 106 W C -0.476 176.124 176.519 0.135 0.000 1.062 106 W CA -0.593 56.877 57.345 0.208 0.000 1.233 106 W CB 2.075 31.779 29.460 0.407 0.000 1.413 106 W HN 0.469 nan 8.180 nan 0.000 0.489 107 S N 3.602 118.797 115.700 -0.842 0.000 2.756 107 S HA 0.433 4.903 4.470 -0.000 0.000 0.303 107 S C 0.633 174.521 174.600 -1.188 0.000 1.135 107 S CA 0.006 57.661 58.200 -0.909 0.000 1.066 107 S CB 0.847 63.817 63.200 -0.383 0.000 1.008 107 S HN 0.897 nan 8.310 nan 0.000 0.482 108 G N 2.936 110.851 108.800 -1.475 0.000 2.650 108 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.214 108 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.214 108 G C 1.160 175.903 174.900 -0.261 0.000 1.136 108 G CA 0.693 45.401 45.100 -0.654 0.000 0.789 108 G HN 0.630 nan 8.290 nan 0.000 0.536 109 V N 2.272 122.009 119.914 -0.295 0.000 2.295 109 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 109 V C 2.318 178.350 176.094 -0.103 0.000 1.049 109 V CA 2.276 64.484 62.300 -0.154 0.000 1.024 109 V CB -0.221 31.516 31.823 -0.144 0.000 0.648 109 V HN 0.634 nan 8.190 nan 0.000 0.447 110 D N -1.224 119.103 120.400 -0.122 0.000 2.469 110 D HA 0.189 4.829 4.640 -0.000 0.000 0.213 110 D C 1.481 177.759 176.300 -0.037 0.000 1.135 110 D CA 0.725 54.686 54.000 -0.065 0.000 0.834 110 D CB 0.389 41.153 40.800 -0.060 0.000 1.009 110 D HN 0.475 nan 8.370 nan 0.000 0.507 111 G N 1.298 110.064 108.800 -0.057 0.000 2.176 111 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 111 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 111 G C 0.133 175.071 174.900 0.063 0.000 1.024 111 G CA 0.255 45.385 45.100 0.050 0.000 0.755 111 G HN 0.634 nan 8.290 nan 0.000 0.507 112 R N -0.039 120.455 120.500 -0.010 0.000 2.312 112 R HA 0.756 5.096 4.340 -0.000 0.000 0.311 112 R C 0.267 176.622 176.300 0.090 0.000 1.004 112 R CA -0.741 55.376 56.100 0.028 0.000 0.902 112 R CB 0.608 30.902 30.300 -0.009 0.000 1.073 112 R HN 0.376 nan 8.270 nan 0.000 0.457 113 M N 3.860 123.537 119.600 0.129 0.000 2.383 113 M HA 0.715 5.195 4.480 -0.000 0.000 0.325 113 M C -1.636 174.711 176.300 0.079 0.000 1.092 113 M CA -0.502 54.904 55.300 0.176 0.000 0.961 113 M CB 2.119 34.823 32.600 0.172 0.000 1.672 113 M HN 0.795 nan 8.290 nan 0.000 0.438 114 A N 4.019 126.890 122.820 0.085 0.000 2.520 114 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 114 A C -1.387 176.163 177.584 -0.057 0.000 1.051 114 A CA -0.609 51.410 52.037 -0.030 0.000 0.690 114 A CB 1.621 20.629 19.000 0.014 0.000 1.281 114 A HN 1.049 nan 8.150 nan 0.000 0.402 115 V N -0.835 118.909 119.914 -0.283 0.000 2.914 115 V HA 0.940 5.060 4.120 -0.000 0.000 0.314 115 V C -1.324 174.506 176.094 -0.439 0.000 1.084 115 V CA -0.978 61.163 62.300 -0.265 0.000 0.963 115 V CB 1.381 32.995 31.823 -0.349 0.000 1.025 115 V HN 0.803 nan 8.190 nan 0.000 0.432 116 Y N 1.169 121.414 120.300 -0.092 0.000 2.477 116 Y HA 0.867 5.417 4.550 -0.000 0.000 0.347 116 Y C 0.221 176.123 175.900 0.004 0.000 0.981 116 Y CA -0.451 57.635 58.100 -0.024 0.000 1.033 116 Y CB 2.455 40.926 38.460 0.019 0.000 1.245 116 Y HN 1.083 nan 8.280 nan 0.000 0.455 117 A N 2.339 125.255 122.820 0.160 0.000 2.319 117 A HA 0.611 4.931 4.320 -0.000 0.000 0.310 117 A C -0.263 177.437 177.584 0.194 0.000 1.152 117 A CA -0.868 51.257 52.037 0.146 0.000 0.783 117 A CB 0.243 19.279 19.000 0.060 0.000 1.184 117 A HN 0.894 nan 8.150 nan 0.000 0.474 118 N N 1.167 120.018 118.700 0.252 0.000 2.721 118 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 118 N C 1.011 176.596 175.510 0.125 0.000 1.072 118 N CA 2.612 55.787 53.050 0.208 0.000 0.710 118 N CB -1.190 37.407 38.487 0.183 0.000 0.993 118 N HN 2.140 nan 8.380 nan 0.000 0.547 119 G N -2.682 106.201 108.800 0.137 0.000 2.179 119 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 119 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 119 G C 0.010 174.987 174.900 0.128 0.000 0.977 119 G CA 0.577 45.706 45.100 0.047 0.000 0.641 119 G HN 0.581 nan 8.290 nan 0.000 0.533 120 S N 2.232 118.048 115.700 0.192 0.000 2.501 120 S HA 0.680 5.150 4.470 -0.000 0.000 0.301 120 S C -2.329 172.395 174.600 0.206 0.000 1.096 120 S CA -1.004 57.309 58.200 0.188 0.000 1.063 120 S CB 2.815 66.073 63.200 0.097 0.000 1.042 120 S HN 0.277 nan 8.310 nan 0.000 0.494 121 P HA 0.175 nan 4.420 nan 0.000 0.271 121 P C -0.190 176.971 177.300 -0.232 0.000 1.220 121 P CA -0.189 62.733 63.100 -0.296 0.000 0.768 121 P CB 0.467 32.071 31.700 -0.160 0.000 0.848 122 c N 2.613 121.017 118.600 -0.328 0.000 2.674 122 c HA 0.520 5.090 4.570 -0.000 0.000 0.276 122 c C 1.322 175.305 174.090 -0.178 0.000 1.300 122 c CA 0.911 57.124 56.329 -0.195 0.000 1.732 122 c CB -0.622 41.779 42.510 -0.181 0.000 2.076 122 c HN 0.851 nan 8.230 nan 0.000 0.548 123 G N 0.183 108.842 108.800 -0.236 0.000 2.368 123 G HA2 0.417 4.376 3.960 -0.000 0.000 0.302 123 G HA3 0.417 4.376 3.960 -0.000 0.000 0.302 123 G C -0.830 173.972 174.900 -0.164 0.000 1.329 123 G CA 0.092 45.095 45.100 -0.160 0.000 0.935 123 G HN 0.380 nan 8.290 nan 0.000 0.590 124 T N -2.536 111.960 114.554 -0.096 0.000 2.887 124 T HA 0.833 5.183 4.350 -0.000 0.000 0.292 124 T C -0.392 174.290 174.700 -0.029 0.000 1.087 124 T CA -0.459 61.603 62.100 -0.062 0.000 1.009 124 T CB 2.274 71.118 68.868 -0.041 0.000 1.203 124 T HN 1.457 nan 8.240 nan 0.000 0.518 125 M N 1.200 120.798 119.600 -0.003 0.000 2.371 125 M HA 0.509 4.989 4.480 -0.000 0.000 0.287 125 M C -1.495 174.825 176.300 0.033 0.000 1.149 125 M CA -0.496 54.812 55.300 0.013 0.000 0.929 125 M CB 2.091 34.699 32.600 0.013 0.000 1.683 125 M HN 0.676 nan 8.290 nan 0.000 0.470 126 E N 2.271 122.489 120.200 0.030 0.000 2.280 126 E HA 0.361 4.711 4.350 -0.000 0.000 0.261 126 E C -0.421 176.210 176.600 0.052 0.000 1.088 126 E CA -0.149 56.273 56.400 0.038 0.000 0.915 126 E CB 0.568 30.283 29.700 0.024 0.000 1.141 126 E HN 0.826 nan 8.360 nan 0.000 0.433 127 N N -0.512 118.225 118.700 0.061 0.000 2.725 127 N HA -0.153 4.587 4.740 -0.000 0.000 0.251 127 N C -1.106 174.462 175.510 0.097 0.000 1.031 127 N CA 0.421 53.514 53.050 0.072 0.000 0.720 127 N CB -1.140 37.376 38.487 0.048 0.000 0.930 127 N HN 0.082 nan 8.380 nan 0.000 0.543 128 V N -0.108 119.901 119.914 0.158 0.000 2.304 128 V HA 0.543 4.663 4.120 -0.000 0.000 0.278 128 V C 1.355 177.685 176.094 0.394 0.000 1.018 128 V CA 0.181 62.601 62.300 0.200 0.000 0.814 128 V CB 1.134 33.081 31.823 0.207 0.000 1.021 128 V HN 0.588 nan 8.190 nan 0.000 0.440 129 G N 3.924 112.888 108.800 0.274 0.000 2.249 129 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.273 129 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.273 129 G C 0.299 175.491 174.900 0.486 0.000 1.036 129 G CA 0.713 46.051 45.100 0.398 0.000 0.824 129 G HN 0.730 nan 8.290 nan 0.000 0.504 130 K N 0.040 120.608 120.400 0.279 0.000 2.447 130 K HA 0.410 4.730 4.320 -0.000 0.000 0.281 130 K C 1.672 178.379 176.600 0.178 0.000 1.031 130 K CA 0.944 57.342 56.287 0.184 0.000 1.019 130 K CB -0.249 32.317 32.500 0.109 0.000 0.918 130 K HN 1.391 nan 8.250 nan 0.000 0.476 131 G N 2.576 111.460 108.800 0.141 0.000 2.184 131 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.264 131 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.264 131 G C -0.159 174.857 174.900 0.193 0.000 0.975 131 G CA 0.728 45.901 45.100 0.122 0.000 0.642 131 G HN 0.869 nan 8.290 nan 0.000 0.536 132 H N 0.681 119.873 119.070 0.205 0.000 2.525 132 H HA 0.671 5.227 4.556 -0.000 0.000 0.339 132 H C 0.057 175.577 175.328 0.320 0.000 1.109 132 H CA 0.261 56.461 56.048 0.254 0.000 1.352 132 H CB 0.947 30.891 29.762 0.302 0.000 1.461 132 H HN 0.335 nan 8.280 nan 0.000 0.533 133 Q N 5.205 124.723 119.800 -0.470 0.000 2.310 133 Q HA 0.335 4.675 4.340 -0.000 0.000 0.270 133 Q C -0.841 174.821 176.000 -0.563 0.000 1.025 133 Q CA -0.805 54.819 55.803 -0.298 0.000 0.772 133 Q CB 1.019 29.686 28.738 -0.118 0.000 1.253 133 Q HN 0.727 nan 8.270 nan 0.000 0.450 134 I N 3.698 124.120 120.570 -0.247 0.000 2.587 134 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 134 I C 0.627 176.727 176.117 -0.028 0.000 1.134 134 I CA 0.082 61.339 61.300 -0.072 0.000 1.410 134 I CB 0.557 38.603 38.000 0.077 0.000 1.392 134 I HN 0.650 nan 8.210 nan 0.000 0.545 135 S N 5.471 121.173 115.700 0.004 0.000 2.573 135 S HA 0.407 4.877 4.470 -0.000 0.000 0.277 135 S C 0.379 174.993 174.600 0.024 0.000 1.346 135 S CA -1.046 57.164 58.200 0.016 0.000 1.034 135 S CB 1.107 64.328 63.200 0.036 0.000 0.879 135 S HN 0.715 nan 8.310 nan 0.000 0.528 136 A N 1.457 124.288 122.820 0.019 0.000 2.466 136 A HA 0.546 4.866 4.320 -0.000 0.000 0.238 136 A C 1.453 179.051 177.584 0.024 0.000 1.074 136 A CA 0.001 52.050 52.037 0.020 0.000 0.774 136 A CB -1.147 17.863 19.000 0.016 0.000 1.015 136 A HN 2.476 nan 8.150 nan 0.000 0.498 137 G N 0.511 109.326 108.800 0.026 0.000 2.131 137 G HA2 0.095 4.055 3.960 -0.000 0.000 0.223 137 G HA3 0.095 4.055 3.960 -0.000 0.000 0.223 137 G C 0.705 175.623 174.900 0.030 0.000 0.990 137 G CA 0.324 45.440 45.100 0.027 0.000 0.671 137 G HN 1.930 nan 8.290 nan 0.000 0.521 138 G N 0.039 108.859 108.800 0.032 0.000 2.378 138 G HA2 0.507 4.467 3.960 -0.000 0.000 0.255 138 G HA3 0.507 4.467 3.960 -0.000 0.000 0.255 138 G C 0.171 175.088 174.900 0.028 0.000 1.270 138 G CA 0.762 45.882 45.100 0.033 0.000 0.876 138 G HN 0.469 nan 8.290 nan 0.000 0.521 139 T N 1.775 116.343 114.554 0.025 0.000 2.767 139 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 139 T C 0.246 174.945 174.700 -0.002 0.000 0.963 139 T CA -0.235 61.887 62.100 0.037 0.000 1.019 139 T CB 1.474 70.370 68.868 0.047 0.000 0.923 139 T HN 0.266 nan 8.240 nan 0.000 0.468 140 V N 4.629 124.544 119.914 0.003 0.000 2.394 140 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 140 V C -0.011 176.102 176.094 0.033 0.000 1.031 140 V CA -0.608 61.607 62.300 -0.142 0.000 0.881 140 V CB 1.552 33.192 31.823 -0.305 0.000 0.982 140 V HN 0.635 nan 8.190 nan 0.000 0.451 141 V N 5.862 125.732 119.914 -0.074 0.000 2.604 141 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 141 V C -0.498 175.564 176.094 -0.054 0.000 1.043 141 V CA -0.591 61.741 62.300 0.053 0.000 0.888 141 V CB 2.170 34.050 31.823 0.096 0.000 0.995 141 V HN 0.596 nan 8.190 nan 0.000 0.429 142 I N 3.445 124.034 120.570 0.032 0.000 2.404 142 I HA 0.609 4.779 4.170 -0.000 0.000 0.293 142 I C 1.121 177.114 176.117 -0.206 0.000 0.992 142 I CA 0.222 61.485 61.300 -0.062 0.000 1.149 142 I CB 0.727 38.766 38.000 0.066 0.000 1.315 142 I HN 0.894 nan 8.210 nan 0.000 0.446 143 G N 5.089 113.676 108.800 -0.356 0.000 2.217 143 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.246 143 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.246 143 G C 0.166 174.980 174.900 -0.144 0.000 0.990 143 G CA -0.310 44.545 45.100 -0.408 0.000 0.627 143 G HN 0.520 nan 8.290 nan 0.000 0.522 144 Q N -0.327 119.347 119.800 -0.210 0.000 2.456 144 Q HA 0.541 4.881 4.340 -0.000 0.000 0.284 144 Q C -1.291 174.621 176.000 -0.147 0.000 1.061 144 Q CA -0.790 54.834 55.803 -0.298 0.000 0.799 144 Q CB 1.864 29.945 28.738 -1.096 0.000 1.445 144 Q HN 0.263 nan 8.270 nan 0.000 0.411 145 E N 1.841 122.013 120.200 -0.046 0.000 2.134 145 E HA 0.193 4.543 4.350 -0.000 0.000 0.278 145 E C -0.984 175.657 176.600 0.067 0.000 0.959 145 E CA -0.298 56.062 56.400 -0.068 0.000 0.783 145 E CB 0.957 30.484 29.700 -0.288 0.000 1.095 145 E HN 0.421 nan 8.360 nan 0.000 0.399 146 Q N 2.897 122.729 119.800 0.054 0.000 2.286 146 Q HA 0.140 4.480 4.340 -0.000 0.000 0.257 146 Q C -0.271 175.686 176.000 -0.070 0.000 0.941 146 Q CA -0.120 55.708 55.803 0.041 0.000 0.912 146 Q CB 1.001 29.755 28.738 0.027 0.000 1.192 146 Q HN 0.365 nan 8.270 nan 0.000 0.410 147 D N 1.296 121.622 120.400 -0.122 0.000 2.433 147 D HA 0.073 4.713 4.640 -0.000 0.000 0.211 147 D C -0.304 175.921 176.300 -0.126 0.000 1.114 147 D CA 0.495 54.421 54.000 -0.122 0.000 0.837 147 D CB 0.657 41.380 40.800 -0.128 0.000 0.984 147 D HN 0.489 nan 8.370 nan 0.000 0.505 148 K N -0.492 119.817 120.400 -0.152 0.000 2.575 148 K HA 0.277 4.597 4.320 -0.000 0.000 0.279 148 K C -0.912 175.609 176.600 -0.131 0.000 0.969 148 K CA -0.777 55.428 56.287 -0.136 0.000 0.868 148 K CB 1.447 33.850 32.500 -0.160 0.000 1.457 148 K HN -0.362 nan 8.250 nan 0.000 0.426 149 I N 2.299 122.817 120.570 -0.087 0.000 2.872 149 I HA -0.005 4.165 4.170 -0.000 0.000 0.287 149 I C 1.386 177.457 176.117 -0.076 0.000 1.197 149 I CA 1.949 63.216 61.300 -0.055 0.000 1.390 149 I CB -0.842 37.141 38.000 -0.028 0.000 1.400 149 I HN 1.062 nan 8.210 nan 0.000 0.544 150 G N 4.469 113.246 108.800 -0.039 0.000 2.166 150 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.260 150 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.260 150 G C 0.501 175.217 174.900 -0.307 0.000 0.986 150 G CA 0.347 45.438 45.100 -0.015 0.000 0.683 150 G HN 1.211 nan 8.290 nan 0.000 0.527 151 G N -2.947 105.491 108.800 -0.604 0.000 2.664 151 G HA2 0.680 4.640 3.960 -0.000 0.000 0.303 151 G HA3 0.680 4.640 3.960 -0.000 0.000 0.303 151 G C 0.986 175.252 174.900 -1.057 0.000 1.243 151 G CA 1.169 45.526 45.100 -1.238 0.000 0.826 151 G HN 2.008 nan 8.290 nan 0.000 0.498 152 G N -0.876 107.424 108.800 -0.834 0.000 2.221 152 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.265 152 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.265 152 G C 0.126 174.765 174.900 -0.435 0.000 1.041 152 G CA 0.463 45.268 45.100 -0.492 0.000 0.807 152 G HN 0.912 nan 8.290 nan 0.000 0.502 153 F N 0.385 120.025 119.950 -0.516 0.000 2.450 153 F HA 0.514 5.040 4.527 -0.000 0.000 0.339 153 F C 1.079 176.566 175.800 -0.522 0.000 1.146 153 F CA -0.791 56.837 58.000 -0.621 0.000 1.267 153 F CB 0.604 38.993 39.000 -1.018 0.000 1.178 153 F HN 0.217 nan 8.300 nan 0.000 0.585 154 E N 0.861 121.079 120.200 0.030 0.000 2.246 154 E HA 0.120 4.470 4.350 -0.000 0.000 0.266 154 E C 0.457 177.244 176.600 0.313 0.000 0.880 154 E CA -0.485 56.014 56.400 0.165 0.000 0.762 154 E CB 2.069 31.816 29.700 0.078 0.000 1.180 154 E HN 0.716 nan 8.360 nan 0.000 0.416 155 E N 2.524 122.982 120.200 0.430 0.000 2.130 155 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 155 E C 1.640 178.339 176.600 0.165 0.000 0.998 155 E CA 1.497 58.074 56.400 0.295 0.000 0.806 155 E CB 0.274 30.075 29.700 0.168 0.000 0.738 155 E HN 0.495 nan 8.360 nan 0.000 0.459 156 Q N 0.049 119.926 119.800 0.130 0.000 2.488 156 Q HA -0.124 4.216 4.340 -0.000 0.000 0.211 156 Q C 0.524 176.607 176.000 0.138 0.000 0.967 156 Q CA 1.091 56.945 55.803 0.086 0.000 0.926 156 Q CB 0.134 28.909 28.738 0.062 0.000 0.992 156 Q HN 0.437 nan 8.270 nan 0.000 0.506 157 E N 1.188 121.503 120.200 0.193 0.000 2.526 157 E HA 0.102 4.452 4.350 -0.000 0.000 0.208 157 E C -0.012 176.804 176.600 0.360 0.000 0.997 157 E CA 0.082 56.674 56.400 0.319 0.000 0.961 157 E CB 0.826 30.629 29.700 0.172 0.000 1.030 157 E HN 0.383 nan 8.360 nan 0.000 0.483 158 S N 0.183 116.041 115.700 0.263 0.000 2.614 158 S HA 0.259 4.729 4.470 -0.000 0.000 0.265 158 S C -0.602 174.210 174.600 0.353 0.000 1.303 158 S CA -0.740 57.616 58.200 0.259 0.000 1.000 158 S CB 0.929 64.269 63.200 0.233 0.000 0.935 158 S HN 0.313 nan 8.310 nan 0.000 0.551 159 W N 1.201 122.556 121.300 0.092 0.000 2.538 159 W HA 0.616 5.276 4.660 -0.000 0.000 0.322 159 W C -1.081 175.437 176.519 -0.001 0.000 1.028 159 W CA -0.313 57.069 57.345 0.062 0.000 1.228 159 W CB 1.743 31.140 29.460 -0.106 0.000 1.356 159 W HN 0.731 nan 8.180 nan 0.000 0.452 160 S N 3.597 118.931 115.700 -0.609 0.000 2.501 160 S HA 0.939 5.409 4.470 -0.000 0.000 0.301 160 S C 0.051 173.771 174.600 -1.467 0.000 1.096 160 S CA 0.054 57.925 58.200 -0.549 0.000 1.063 160 S CB 1.595 64.798 63.200 0.004 0.000 1.042 160 S HN 0.966 nan 8.310 nan 0.000 0.494 161 G N 1.856 109.852 108.800 -1.341 0.000 2.339 161 G HA2 0.249 4.209 3.960 -0.000 0.000 0.275 161 G HA3 0.249 4.209 3.960 -0.000 0.000 0.275 161 G C -2.163 172.192 174.900 -0.908 0.000 1.323 161 G CA -0.876 42.935 45.100 -2.148 0.000 0.927 161 G HN 0.564 nan 8.290 nan 0.000 0.486 162 E N -0.702 119.143 120.200 -0.591 0.000 2.195 162 E HA 0.689 5.039 4.350 -0.000 0.000 0.271 162 E C -0.871 175.878 176.600 0.249 0.000 0.923 162 E CA -0.645 55.709 56.400 -0.076 0.000 0.790 162 E CB 2.754 32.327 29.700 -0.211 0.000 1.155 162 E HN 0.535 nan 8.360 nan 0.000 0.402 163 L N 1.583 123.067 121.223 0.435 0.000 2.401 163 L HA 0.700 5.040 4.340 -0.000 0.000 0.266 163 L C -1.160 175.823 176.870 0.187 0.000 0.991 163 L CA -0.242 54.801 54.840 0.339 0.000 0.818 163 L CB 1.971 44.184 42.059 0.255 0.000 1.321 163 L HN 0.592 nan 8.230 nan 0.000 0.413 164 S N 1.846 117.499 115.700 -0.077 0.000 2.588 164 S HA 0.388 4.858 4.470 -0.000 0.000 0.269 164 S C -1.036 173.137 174.600 -0.711 0.000 1.157 164 S CA -0.303 57.656 58.200 -0.403 0.000 0.824 164 S CB 1.519 64.647 63.200 -0.120 0.000 1.126 164 S HN 0.863 nan 8.310 nan 0.000 0.464 165 D N 0.645 120.444 120.400 -1.003 0.000 2.689 165 D HA -0.159 4.481 4.640 -0.000 0.000 0.237 165 D C -0.624 175.410 176.300 -0.443 0.000 1.148 165 D CA 0.657 54.353 54.000 -0.507 0.000 0.656 165 D CB -1.054 39.645 40.800 -0.170 0.000 1.050 165 D HN 0.509 nan 8.370 nan 0.000 0.426 166 L N 1.412 122.213 121.223 -0.703 0.000 2.361 166 L HA 0.262 4.602 4.340 -0.000 0.000 0.278 166 L C -0.292 176.540 176.870 -0.063 0.000 1.113 166 L CA 0.515 55.176 54.840 -0.298 0.000 0.849 166 L CB 0.881 42.803 42.059 -0.229 0.000 1.155 166 L HN -0.012 nan 8.230 nan 0.000 0.452 167 Q N 5.090 124.806 119.800 -0.139 0.000 2.304 167 Q HA 0.569 4.909 4.340 -0.000 0.000 0.270 167 Q C -1.350 174.385 176.000 -0.441 0.000 1.035 167 Q CA -0.547 55.053 55.803 -0.338 0.000 0.781 167 Q CB 2.446 30.935 28.738 -0.414 0.000 1.261 167 Q HN 0.479 nan 8.270 nan 0.000 0.444 168 V N 2.265 121.854 119.914 -0.543 0.000 2.588 168 V HA 0.554 4.674 4.120 -0.000 0.000 0.304 168 V C -0.765 175.081 176.094 -0.413 0.000 1.042 168 V CA -0.762 61.323 62.300 -0.358 0.000 0.877 168 V CB 2.060 33.729 31.823 -0.256 0.000 0.996 168 V HN 0.615 nan 8.190 nan 0.000 0.425 169 W N 2.310 123.561 121.300 -0.081 0.000 2.781 169 W HA 0.402 5.062 4.660 -0.000 0.000 0.345 169 W C -0.147 176.330 176.519 -0.070 0.000 1.085 169 W CA -0.645 56.664 57.345 -0.059 0.000 1.198 169 W CB 2.206 31.638 29.460 -0.048 0.000 1.423 169 W HN 0.744 nan 8.180 nan 0.000 0.532 170 D N 0.092 120.595 120.400 0.173 0.000 2.706 170 D HA 0.116 4.756 4.640 -0.000 0.000 0.236 170 D C -0.077 176.262 176.300 0.065 0.000 1.231 170 D CA 0.264 54.311 54.000 0.078 0.000 0.828 170 D CB 0.243 41.068 40.800 0.042 0.000 1.015 170 D HN 0.333 nan 8.370 nan 0.000 0.484 171 E N -0.612 119.641 120.200 0.088 0.000 2.416 171 E HA 0.633 4.983 4.350 -0.000 0.000 0.273 171 E C -1.202 175.389 176.600 -0.015 0.000 0.935 171 E CA -1.371 55.035 56.400 0.009 0.000 0.784 171 E CB 2.172 31.863 29.700 -0.014 0.000 1.301 171 E HN 0.104 nan 8.360 nan 0.000 0.454 172 A N 2.306 125.089 122.820 -0.062 0.000 2.582 172 A HA 0.343 4.663 4.320 -0.000 0.000 0.336 172 A C -0.532 176.997 177.584 -0.091 0.000 1.445 172 A CA -0.477 51.527 52.037 -0.055 0.000 0.997 172 A CB -0.426 18.528 19.000 -0.076 0.000 1.148 172 A HN 0.318 nan 8.150 nan 0.000 0.514 173 L N 2.153 123.287 121.223 -0.149 0.000 2.529 173 L HA 0.129 4.468 4.340 -0.000 0.000 0.287 173 L C 1.655 178.423 176.870 -0.170 0.000 1.241 173 L CA 1.016 55.708 54.840 -0.247 0.000 0.857 173 L CB 0.131 41.938 42.059 -0.420 0.000 1.113 173 L HN 0.799 nan 8.230 nan 0.000 0.504 174 T N -1.410 113.047 114.554 -0.162 0.000 2.788 174 T HA 0.138 4.488 4.350 -0.000 0.000 0.287 174 T C 1.295 175.922 174.700 -0.122 0.000 1.007 174 T CA -0.153 61.899 62.100 -0.080 0.000 1.005 174 T CB 0.608 69.455 68.868 -0.036 0.000 1.012 174 T HN 0.622 nan 8.240 nan 0.000 0.530 175 T N 0.261 114.824 114.554 0.015 0.000 2.684 175 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 175 T C 1.640 176.310 174.700 -0.050 0.000 1.036 175 T CA 2.229 64.368 62.100 0.065 0.000 1.148 175 T CB -0.782 68.217 68.868 0.217 0.000 0.863 175 T HN 0.929 nan 8.240 nan 0.000 0.436 176 H N 1.100 120.120 119.070 -0.083 0.000 2.353 176 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 176 H C 2.329 177.566 175.328 -0.151 0.000 1.090 176 H CA 1.764 57.755 56.048 -0.094 0.000 1.327 176 H CB -0.196 29.523 29.762 -0.072 0.000 1.383 176 H HN 0.398 nan 8.280 nan 0.000 0.508 177 Q N -0.419 119.177 119.800 -0.339 0.000 2.124 177 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 177 Q C 2.523 178.250 176.000 -0.455 0.000 0.977 177 Q CA 1.499 57.041 55.803 -0.435 0.000 0.850 177 Q CB 0.081 28.606 28.738 -0.356 0.000 0.901 177 Q HN 0.349 nan 8.270 nan 0.000 0.429 178 V N 1.168 120.797 119.914 -0.476 0.000 2.407 178 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 178 V C 2.458 178.329 176.094 -0.373 0.000 1.055 178 V CA 1.979 63.980 62.300 -0.498 0.000 1.049 178 V CB -0.715 30.559 31.823 -0.915 0.000 0.662 178 V HN 0.490 nan 8.190 nan 0.000 0.455 179 S N 0.802 116.303 115.700 -0.331 0.000 2.402 179 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 179 S C 2.033 176.476 174.600 -0.263 0.000 1.021 179 S CA 1.729 59.788 58.200 -0.235 0.000 0.974 179 S CB -0.804 62.306 63.200 -0.150 0.000 0.800 179 S HN 0.752 nan 8.310 nan 0.000 0.484 180 T N -0.626 113.723 114.554 -0.342 0.000 3.023 180 T HA 0.140 4.490 4.350 -0.000 0.000 0.266 180 T C 1.691 176.265 174.700 -0.210 0.000 1.093 180 T CA 0.803 62.739 62.100 -0.272 0.000 1.129 180 T CB -0.584 68.097 68.868 -0.312 0.000 0.899 180 T HN 0.243 nan 8.240 nan 0.000 0.491 181 V N 1.784 121.556 119.914 -0.237 0.000 2.407 181 V HA 0.101 4.221 4.120 -0.000 0.000 0.245 181 V C 3.241 179.149 176.094 -0.310 0.000 1.041 181 V CA 1.396 63.602 62.300 -0.158 0.000 1.040 181 V CB -1.261 30.518 31.823 -0.073 0.000 0.671 181 V HN 0.640 nan 8.190 nan 0.000 0.455 182 A N -0.456 122.041 122.820 -0.537 0.000 1.930 182 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 182 A C 1.723 179.091 177.584 -0.360 0.000 1.175 182 A CA 1.238 52.782 52.037 -0.821 0.000 0.627 182 A CB -0.538 18.086 19.000 -0.628 0.000 0.815 182 A HN 0.465 nan 8.150 nan 0.000 0.443 183 S N -0.807 114.759 115.700 -0.223 0.000 2.673 183 S HA -0.038 4.432 4.470 -0.000 0.000 0.308 183 S C 1.183 175.721 174.600 -0.103 0.000 1.246 183 S CA 0.083 58.206 58.200 -0.128 0.000 1.077 183 S CB -0.190 62.950 63.200 -0.101 0.000 0.814 183 S HN 0.438 nan 8.310 nan 0.000 0.503 184 c N 4.508 123.061 118.600 -0.078 0.000 2.425 184 c HA -0.025 4.545 4.570 -0.000 0.000 0.277 184 c C 2.017 176.078 174.090 -0.049 0.000 1.280 184 c CA 0.521 56.811 56.329 -0.066 0.000 1.744 184 c CB -1.163 41.312 42.510 -0.059 0.000 1.989 184 c HN 0.871 nan 8.230 nan 0.000 0.491 185 N N 0.267 118.943 118.700 -0.041 0.000 2.251 185 N HA 0.139 4.879 4.740 -0.000 0.000 0.217 185 N C 0.675 176.169 175.510 -0.027 0.000 1.124 185 N CA 0.235 53.268 53.050 -0.028 0.000 0.843 185 N CB 0.154 38.629 38.487 -0.020 0.000 1.024 185 N HN 0.559 nan 8.380 nan 0.000 0.501 186 G N 1.062 109.839 108.800 -0.038 0.000 2.504 186 G HA2 0.241 4.200 3.960 -0.000 0.000 0.257 186 G HA3 0.241 4.200 3.960 -0.000 0.000 0.257 186 G C 1.241 176.128 174.900 -0.023 0.000 1.451 186 G CA -0.496 44.581 45.100 -0.038 0.000 1.059 186 G HN 0.207 nan 8.290 nan 0.000 0.550 187 I N -3.302 117.256 120.570 -0.020 0.000 2.928 187 I HA 0.173 4.343 4.170 -0.000 0.000 0.266 187 I C 0.404 176.531 176.117 0.016 0.000 1.234 187 I CA 0.067 61.367 61.300 -0.000 0.000 1.483 187 I CB -0.144 37.859 38.000 0.004 0.000 1.097 187 I HN 0.093 nan 8.210 nan 0.000 0.455 188 R N 0.377 120.883 120.500 0.010 0.000 3.059 188 R HA -0.110 4.230 4.340 -0.000 0.000 0.251 188 R C -2.224 174.123 176.300 0.080 0.000 0.886 188 R CA 0.124 56.245 56.100 0.034 0.000 0.634 188 R CB -2.260 28.055 30.300 0.025 0.000 1.282 188 R HN 0.388 nan 8.270 nan 0.000 0.487 189 P HA 0.107 nan 4.420 nan 0.000 0.269 189 P C -0.063 177.365 177.300 0.213 0.000 1.217 189 P CA 0.063 63.295 63.100 0.221 0.000 0.783 189 P CB 0.620 32.524 31.700 0.340 0.000 0.898 190 R N 0.768 121.364 120.500 0.159 0.000 2.437 190 R HA 0.539 4.878 4.340 -0.000 0.000 0.310 190 R C 0.422 176.541 176.300 -0.302 0.000 0.955 190 R CA -0.683 55.392 56.100 -0.042 0.000 0.851 190 R CB 1.598 31.898 30.300 0.000 0.000 1.161 190 R HN 0.576 nan 8.270 nan 0.000 0.446 191 G N 1.289 109.579 108.800 -0.850 0.000 2.554 191 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.238 191 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.238 191 G C 0.754 175.263 174.900 -0.653 0.000 1.259 191 G CA -0.465 43.726 45.100 -1.515 0.000 0.843 191 G HN 0.832 nan 8.290 nan 0.000 0.582 192 N N 0.764 119.165 118.700 -0.498 0.000 2.424 192 N HA -0.088 4.651 4.740 -0.000 0.000 0.178 192 N C 1.564 177.004 175.510 -0.117 0.000 1.060 192 N CA 0.839 53.805 53.050 -0.139 0.000 0.901 192 N CB 0.134 38.643 38.487 0.037 0.000 0.979 192 N HN 0.262 nan 8.380 nan 0.000 0.451 193 V N 0.623 120.433 119.914 -0.172 0.000 2.436 193 V HA 0.274 4.394 4.120 -0.000 0.000 0.240 193 V C 1.042 177.057 176.094 -0.133 0.000 1.040 193 V CA 0.724 62.956 62.300 -0.113 0.000 1.052 193 V CB 0.168 31.932 31.823 -0.099 0.000 0.707 193 V HN 0.131 nan 8.190 nan 0.000 0.469 194 I N -0.065 120.384 120.570 -0.203 0.000 2.499 194 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 194 I C -0.722 175.310 176.117 -0.141 0.000 1.048 194 I CA -0.040 61.163 61.300 -0.162 0.000 1.062 194 I CB 2.076 39.911 38.000 -0.276 0.000 1.238 194 I HN 0.067 nan 8.210 nan 0.000 0.426 195 S N 6.809 122.503 115.700 -0.010 0.000 2.530 195 S HA 0.270 4.740 4.470 -0.000 0.000 0.322 195 S C -0.619 174.116 174.600 0.224 0.000 1.085 195 S CA -0.563 57.653 58.200 0.027 0.000 1.096 195 S CB 0.853 64.051 63.200 -0.003 0.000 0.988 195 S HN 0.619 nan 8.310 nan 0.000 0.466 196 W N 7.500 128.825 121.300 0.043 0.000 2.476 196 W HA -0.046 4.614 4.660 -0.000 0.000 0.338 196 W C 0.186 176.799 176.519 0.158 0.000 1.328 196 W CA 0.174 57.601 57.345 0.137 0.000 1.300 196 W CB 0.096 29.609 29.460 0.089 0.000 1.252 196 W HN 0.809 nan 8.180 nan 0.000 0.568 197 M N 2.818 122.253 119.600 -0.275 0.000 2.907 197 M HA -0.302 4.177 4.480 -0.000 0.000 0.186 197 M C 0.413 176.648 176.300 -0.108 0.000 0.631 197 M CA 1.627 56.737 55.300 -0.316 0.000 0.700 197 M CB -2.145 30.207 32.600 -0.413 0.000 2.523 197 M HN 0.633 nan 8.290 nan 0.000 0.323 198 E N -0.559 119.649 120.200 0.014 0.000 2.511 198 E HA 0.111 4.461 4.350 -0.000 0.000 0.209 198 E C -0.160 176.475 176.600 0.058 0.000 0.986 198 E CA -0.043 56.368 56.400 0.019 0.000 0.974 198 E CB 0.780 30.499 29.700 0.032 0.000 1.030 198 E HN 0.402 nan 8.360 nan 0.000 0.490 199 D N 0.923 121.415 120.400 0.153 0.000 2.481 199 D HA 0.184 4.824 4.640 -0.000 0.000 0.246 199 D C -0.757 175.695 176.300 0.253 0.000 1.109 199 D CA -0.133 54.010 54.000 0.239 0.000 0.845 199 D CB 1.994 43.004 40.800 0.350 0.000 1.160 199 D HN -0.146 nan 8.370 nan 0.000 0.534 200 S N 1.779 117.519 115.700 0.068 0.000 2.558 200 S HA 0.243 4.713 4.470 -0.000 0.000 0.291 200 S C -0.042 174.496 174.600 -0.104 0.000 1.306 200 S CA 0.069 58.194 58.200 -0.126 0.000 1.056 200 S CB -0.027 63.109 63.200 -0.107 0.000 0.836 200 S HN 0.401 nan 8.310 nan 0.000 0.504 201 F N -0.918 118.846 119.950 -0.311 0.000 2.619 201 F HA 0.693 5.220 4.527 -0.000 0.000 0.308 201 F C -1.066 174.573 175.800 -0.269 0.000 1.097 201 F CA -1.534 56.196 58.000 -0.449 0.000 0.953 201 F CB 0.456 38.844 39.000 -1.019 0.000 1.287 201 F HN 0.218 nan 8.300 nan 0.000 0.446 202 V N 2.382 122.320 119.914 0.039 0.000 2.546 202 V HA 0.695 4.815 4.120 -0.000 0.000 0.284 202 V C 0.339 176.474 176.094 0.068 0.000 1.050 202 V CA -0.202 62.103 62.300 0.008 0.000 0.981 202 V CB 0.901 32.740 31.823 0.027 0.000 0.990 202 V HN 1.115 nan 8.190 nan 0.000 0.474 203 A N 3.649 126.477 122.820 0.013 0.000 2.304 203 A HA 0.759 5.079 4.320 -0.000 0.000 0.323 203 A C -0.674 176.862 177.584 -0.080 0.000 1.195 203 A CA -0.358 51.682 52.037 0.005 0.000 0.826 203 A CB 1.062 20.086 19.000 0.041 0.000 1.184 203 A HN 0.788 nan 8.150 nan 0.000 0.496 204 D N 0.701 121.002 120.400 -0.164 0.000 2.583 204 D HA 0.446 5.086 4.640 -0.000 0.000 0.248 204 D C -1.141 175.165 176.300 0.010 0.000 1.209 204 D CA 0.183 54.128 54.000 -0.092 0.000 0.848 204 D CB 1.496 42.227 40.800 -0.114 0.000 1.431 204 D HN 0.504 nan 8.370 nan 0.000 0.436 205 D N 0.934 121.390 120.400 0.093 0.000 2.699 205 D HA -0.065 4.575 4.640 -0.000 0.000 0.239 205 D C 0.735 177.087 176.300 0.087 0.000 1.136 205 D CA 1.754 55.833 54.000 0.132 0.000 0.668 205 D CB -1.308 39.641 40.800 0.249 0.000 1.060 205 D HN 0.835 nan 8.370 nan 0.000 0.429 206 G N -1.583 107.244 108.800 0.045 0.000 2.198 206 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.257 206 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.257 206 G C 0.523 175.424 174.900 0.000 0.000 1.042 206 G CA 0.466 45.581 45.100 0.025 0.000 0.791 206 G HN 1.295 nan 8.290 nan 0.000 0.502 207 V N -1.693 118.197 119.914 -0.039 0.000 2.924 207 V HA 0.696 4.816 4.120 -0.000 0.000 0.305 207 V C 0.972 177.009 176.094 -0.094 0.000 1.073 207 V CA -0.837 61.377 62.300 -0.144 0.000 1.098 207 V CB 1.336 32.993 31.823 -0.276 0.000 1.000 207 V HN 0.349 nan 8.190 nan 0.000 0.484 208 I N 3.172 123.682 120.570 -0.100 0.000 2.378 208 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 208 I C -0.402 175.712 176.117 -0.004 0.000 0.992 208 I CA -0.791 60.493 61.300 -0.026 0.000 1.154 208 I CB 1.826 39.835 38.000 0.015 0.000 1.315 208 I HN 0.428 nan 8.210 nan 0.000 0.448 209 V N 5.821 125.748 119.914 0.021 0.000 2.432 209 V HA 0.746 4.866 4.120 -0.000 0.000 0.275 209 V C 0.636 176.774 176.094 0.074 0.000 1.043 209 V CA 0.013 62.346 62.300 0.054 0.000 0.925 209 V CB 0.772 32.615 31.823 0.034 0.000 0.985 209 V HN 1.024 nan 8.190 nan 0.000 0.466 210 G N 4.697 113.564 108.800 0.113 0.000 2.846 210 G HA2 0.656 4.616 3.960 -0.000 0.000 0.299 210 G HA3 0.656 4.616 3.960 -0.000 0.000 0.299 210 G C -1.577 173.400 174.900 0.130 0.000 1.242 210 G CA -0.587 44.586 45.100 0.121 0.000 0.800 210 G HN 0.349 nan 8.290 nan 0.000 0.538 211 I N 1.042 121.686 120.570 0.124 0.000 2.509 211 I HA 0.467 4.637 4.170 -0.000 0.000 0.293 211 I C 0.132 176.235 176.117 -0.024 0.000 1.020 211 I CA -0.713 60.598 61.300 0.019 0.000 1.088 211 I CB 1.502 39.454 38.000 -0.079 0.000 1.267 211 I HN 0.421 nan 8.210 nan 0.000 0.430 212 S N 4.782 120.424 115.700 -0.096 0.000 2.513 212 S HA 0.325 4.795 4.470 -0.000 0.000 0.276 212 S C 0.062 174.420 174.600 -0.404 0.000 1.254 212 S CA -0.109 58.011 58.200 -0.132 0.000 1.053 212 S CB 0.090 63.063 63.200 -0.377 0.000 0.958 212 S HN 0.568 nan 8.310 nan 0.000 0.491 213 H N 4.136 123.188 119.070 -0.030 0.000 2.469 213 H HA 0.300 4.856 4.556 -0.000 0.000 0.286 213 H C 1.132 176.363 175.328 -0.161 0.000 1.106 213 H CA -0.109 55.912 56.048 -0.044 0.000 1.055 213 H CB 0.164 29.970 29.762 0.073 0.000 1.618 213 H HN 0.674 nan 8.280 nan 0.000 0.559 214 M N -0.760 118.542 119.600 -0.497 0.000 2.132 214 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 214 M C 0.901 177.062 176.300 -0.232 0.000 1.065 214 M CA 1.810 56.783 55.300 -0.544 0.000 1.122 214 M CB 0.086 32.048 32.600 -1.064 0.000 1.365 214 M HN 0.458 nan 8.290 nan 0.000 0.411 215 c N -0.589 117.875 118.600 -0.227 0.000 2.480 215 c HA 0.252 4.822 4.570 -0.000 0.000 0.304 215 c C 1.121 175.173 174.090 -0.063 0.000 1.399 215 c CA -0.262 55.994 56.329 -0.123 0.000 1.900 215 c CB 0.157 42.589 42.510 -0.129 0.000 2.194 215 c HN 0.417 nan 8.230 nan 0.000 0.550 216 S N 0.888 116.550 115.700 -0.063 0.000 2.454 216 S HA 0.647 5.117 4.470 -0.000 0.000 0.306 216 S C -0.424 174.220 174.600 0.074 0.000 1.100 216 S CA -0.337 57.859 58.200 -0.008 0.000 1.087 216 S CB 0.949 64.135 63.200 -0.023 0.000 1.019 216 S HN 0.256 nan 8.310 nan 0.000 0.480 217 L N 0.000 121.291 121.223 0.113 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 54.958 54.840 0.196 0.000 0.813 217 L CB 0.000 42.112 42.059 0.089 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502