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 3mjg_1_X DATA FIRST_RESID 33 DATA SEQUENCE LVVTPPGPEL VLNVSSTFVL TcSGSAPVVW ERMSQEPPQE MAKAQDGTFS DATA SEQUENCE SVLTLTNLTG LDTGEYFcTH NDXXXXXXDE RKRLYIFVPD PTVGFLPNDA DATA SEQUENCE EELFIFLTEI TEITIPcRVT DPQLVVTLHE KKGDVALPVP YDHQRGFSGI DATA SEQUENCE FEDRSYIcKT TIGDREVDSD AYYVYRLQVS SINVSVNAVQ TVVRQGENIT DATA SEQUENCE LMcIVIGNEV VNFEWTYPRK ESGRLVEPVT DFLLDMPYHI RSILHIPSAE DATA SEQUENCE LEDSGTYTcN VTESVNDHQD EKAINITVVE 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 33 L HA 0.000 nan 4.340 nan 0.000 0.249 33 L C 0.000 176.905 176.870 0.058 0.000 1.165 33 L CA 0.000 54.884 54.840 0.073 0.000 0.813 33 L CB 0.000 42.130 42.059 0.118 0.000 0.961 34 V N 1.026 120.954 119.914 0.022 0.000 2.509 34 V HA 0.723 4.843 4.120 -0.000 0.000 0.284 34 V C 0.001 176.077 176.094 -0.030 0.000 1.047 34 V CA -0.687 61.582 62.300 -0.052 0.000 0.952 34 V CB 1.356 33.087 31.823 -0.153 0.000 0.988 34 V HN 0.065 nan 8.190 nan 0.000 0.469 35 V N 0.843 120.739 119.914 -0.030 0.000 2.888 35 V HA 0.844 4.964 4.120 -0.000 0.000 0.309 35 V C -0.413 175.692 176.094 0.018 0.000 1.114 35 V CA -0.334 61.968 62.300 0.003 0.000 0.940 35 V CB 1.924 33.760 31.823 0.022 0.000 1.021 35 V HN 0.896 nan 8.190 nan 0.000 0.426 36 T N 5.064 119.653 114.554 0.057 0.000 2.812 36 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 36 T C -2.936 171.846 174.700 0.137 0.000 0.990 36 T CA -1.095 61.083 62.100 0.130 0.000 0.960 36 T CB 1.903 70.889 68.868 0.196 0.000 0.948 36 T HN 0.678 nan 8.240 nan 0.000 0.438 37 P HA 0.380 nan 4.420 nan 0.000 0.295 37 P C -2.043 175.342 177.300 0.143 0.000 1.354 37 P CA -1.377 61.789 63.100 0.110 0.000 0.814 37 P CB 1.293 33.039 31.700 0.077 0.000 0.935 38 P HA 0.224 nan 4.420 nan 0.000 0.269 38 P C 0.151 177.514 177.300 0.105 0.000 1.169 38 P CA 0.280 63.448 63.100 0.113 0.000 0.922 38 P CB 0.718 32.477 31.700 0.098 0.000 1.245 39 G N 1.827 110.695 108.800 0.113 0.000 2.758 39 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 39 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 39 G C -2.119 172.820 174.900 0.065 0.000 1.389 39 G CA -0.083 45.069 45.100 0.088 0.000 0.845 39 G HN 0.202 nan 8.290 nan 0.000 0.572 40 P HA 0.222 nan 4.420 nan 0.000 0.233 40 P C 0.264 177.600 177.300 0.060 0.000 1.119 40 P CA 0.719 63.853 63.100 0.058 0.000 0.951 40 P CB 0.936 32.669 31.700 0.055 0.000 1.004 41 E N 1.247 121.486 120.200 0.065 0.000 2.191 41 E HA 0.480 4.830 4.350 -0.000 0.000 0.263 41 E C -1.016 175.626 176.600 0.071 0.000 0.881 41 E CA -0.639 55.826 56.400 0.108 0.000 0.757 41 E CB 1.063 30.851 29.700 0.147 0.000 1.147 41 E HN 0.013 nan 8.360 nan 0.000 0.414 42 L N 3.013 124.256 121.223 0.032 0.000 2.342 42 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 42 L C -0.747 176.142 176.870 0.032 0.000 1.008 42 L CA -1.417 53.384 54.840 -0.065 0.000 0.818 42 L CB 1.927 43.787 42.059 -0.332 0.000 1.296 42 L HN 0.321 nan 8.230 nan 0.000 0.427 43 V N 3.765 123.673 119.914 -0.009 0.000 2.380 43 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 43 V C -0.162 175.910 176.094 -0.036 0.000 1.015 43 V CA -0.272 62.047 62.300 0.031 0.000 0.834 43 V CB 1.687 33.505 31.823 -0.008 0.000 1.009 43 V HN 0.522 nan 8.190 nan 0.000 0.428 44 L N 3.595 124.786 121.223 -0.054 0.000 2.334 44 L HA 0.645 4.985 4.340 -0.000 0.000 0.273 44 L C -0.103 176.759 176.870 -0.014 0.000 1.013 44 L CA -0.887 53.919 54.840 -0.058 0.000 0.816 44 L CB 1.877 43.848 42.059 -0.146 0.000 1.278 44 L HN 0.466 nan 8.230 nan 0.000 0.431 45 N N 0.935 119.638 118.700 0.006 0.000 2.513 45 N HA 0.181 4.921 4.740 -0.000 0.000 0.268 45 N C -0.192 175.323 175.510 0.009 0.000 1.180 45 N CA -0.351 52.704 53.050 0.008 0.000 0.948 45 N CB 1.209 39.703 38.487 0.013 0.000 1.083 45 N HN 0.229 nan 8.380 nan 0.000 0.455 46 V N 1.457 121.376 119.914 0.007 0.000 3.061 46 V HA -0.112 4.007 4.120 -0.000 0.000 0.306 46 V C 1.381 177.480 176.094 0.009 0.000 1.118 46 V CA 0.873 63.178 62.300 0.008 0.000 1.231 46 V CB 0.404 32.232 31.823 0.008 0.000 0.956 46 V HN 1.053 nan 8.190 nan 0.000 0.499 47 S N 0.356 116.061 115.700 0.008 0.000 3.011 47 S HA -0.245 4.225 4.470 -0.000 0.000 0.278 47 S C 0.659 175.266 174.600 0.012 0.000 1.300 47 S CA 1.137 59.343 58.200 0.009 0.000 1.248 47 S CB -2.311 60.893 63.200 0.007 0.000 1.517 47 S HN 2.131 nan 8.310 nan 0.000 0.685 48 S N 0.539 116.250 115.700 0.018 0.000 2.640 48 S HA 0.674 5.144 4.470 -0.000 0.000 0.262 48 S C 0.180 174.801 174.600 0.035 0.000 1.232 48 S CA 0.233 58.451 58.200 0.030 0.000 0.988 48 S CB 1.123 64.354 63.200 0.051 0.000 1.034 48 S HN 0.726 nan 8.310 nan 0.000 0.569 49 T N 0.767 115.350 114.554 0.048 0.000 2.900 49 T HA 0.670 5.020 4.350 -0.000 0.000 0.295 49 T C -1.585 173.172 174.700 0.095 0.000 1.044 49 T CA -0.250 61.875 62.100 0.043 0.000 0.995 49 T CB 0.865 69.732 68.868 -0.001 0.000 1.072 49 T HN 0.540 nan 8.240 nan 0.000 0.473 50 F N 1.564 121.452 119.950 -0.105 0.000 2.601 50 F HA 0.699 5.226 4.527 -0.000 0.000 0.309 50 F C -1.347 174.363 175.800 -0.149 0.000 1.089 50 F CA -0.698 57.226 58.000 -0.126 0.000 0.940 50 F CB 1.646 40.548 39.000 -0.164 0.000 1.273 50 F HN 0.294 nan 8.300 nan 0.000 0.450 51 V N 5.858 125.589 119.914 -0.305 0.000 2.444 51 V HA 0.491 4.611 4.120 -0.000 0.000 0.294 51 V C -0.639 175.397 176.094 -0.097 0.000 1.022 51 V CA -0.652 61.544 62.300 -0.174 0.000 0.850 51 V CB 1.696 33.405 31.823 -0.190 0.000 0.992 51 V HN 0.553 nan 8.190 nan 0.000 0.426 52 L N 3.755 124.930 121.223 -0.080 0.000 2.334 52 L HA 0.712 5.052 4.340 -0.000 0.000 0.276 52 L C 0.000 176.960 176.870 0.149 0.000 1.014 52 L CA -0.246 54.582 54.840 -0.020 0.000 0.815 52 L CB 2.397 44.214 42.059 -0.404 0.000 1.268 52 L HN 0.533 nan 8.230 nan 0.000 0.428 53 T N 1.112 115.866 114.554 0.334 0.000 2.861 53 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 53 T C -1.388 173.546 174.700 0.390 0.000 1.003 53 T CA -0.304 62.013 62.100 0.362 0.000 0.977 53 T CB 1.565 70.538 68.868 0.175 0.000 0.996 53 T HN 0.609 nan 8.240 nan 0.000 0.448 54 c N 3.713 122.486 118.600 0.287 0.000 2.547 54 c HA 0.907 5.477 4.570 -0.000 0.000 0.313 54 c C -0.684 173.399 174.090 -0.011 0.000 1.191 54 c CA -0.303 56.027 56.329 0.001 0.000 1.474 54 c CB 0.309 42.548 42.510 -0.450 0.000 2.081 54 c HN 1.031 nan 8.230 nan 0.000 0.476 55 S N 3.446 119.134 115.700 -0.021 0.000 2.556 55 S HA 0.977 5.447 4.470 -0.000 0.000 0.271 55 S C -0.591 174.023 174.600 0.023 0.000 1.135 55 S CA -0.110 58.104 58.200 0.024 0.000 0.858 55 S CB 1.615 64.844 63.200 0.048 0.000 1.114 55 S HN 1.665 nan 8.310 nan 0.000 0.468 56 G N 0.088 108.949 108.800 0.101 0.000 2.645 56 G HA2 0.529 4.489 3.960 -0.000 0.000 0.292 56 G HA3 0.529 4.489 3.960 -0.000 0.000 0.292 56 G C 0.342 175.394 174.900 0.252 0.000 1.415 56 G CA -0.123 45.070 45.100 0.154 0.000 0.785 56 G HN 1.287 nan 8.290 nan 0.000 0.483 57 S N -1.316 114.534 115.700 0.248 0.000 2.481 57 S HA 0.447 4.917 4.470 -0.000 0.000 0.231 57 S C 1.058 175.931 174.600 0.455 0.000 0.996 57 S CA 1.213 59.561 58.200 0.246 0.000 0.942 57 S CB -0.040 63.243 63.200 0.138 0.000 0.768 57 S HN 1.628 nan 8.310 nan 0.000 0.520 58 A N 1.318 124.385 122.820 0.412 0.000 2.435 58 A HA 0.833 5.153 4.320 -0.000 0.000 0.296 58 A C -2.971 174.500 177.584 -0.188 0.000 1.147 58 A CA -2.465 49.637 52.037 0.109 0.000 0.775 58 A CB 0.344 19.283 19.000 -0.102 0.000 1.340 58 A HN 0.146 nan 8.150 nan 0.000 0.427 59 P HA 0.193 nan 4.420 nan 0.000 0.269 59 P C -0.701 176.527 177.300 -0.120 0.000 1.200 59 P CA 0.376 63.087 63.100 -0.649 0.000 0.779 59 P CB 0.409 31.785 31.700 -0.539 0.000 0.841 60 V N 1.332 121.201 119.914 -0.074 0.000 3.120 60 V HA 0.594 4.713 4.120 -0.000 0.000 0.303 60 V C -0.905 175.128 176.094 -0.102 0.000 1.238 60 V CA -0.565 61.675 62.300 -0.100 0.000 1.008 60 V CB 2.570 34.319 31.823 -0.124 0.000 1.064 60 V HN 0.413 nan 8.190 nan 0.000 0.434 61 V N 0.852 120.669 119.914 -0.162 0.000 3.147 61 V HA 0.702 4.822 4.120 -0.000 0.000 0.306 61 V C -1.679 174.318 176.094 -0.162 0.000 1.209 61 V CA -1.130 61.113 62.300 -0.095 0.000 1.023 61 V CB 1.969 33.793 31.823 0.001 0.000 1.059 61 V HN 0.873 nan 8.190 nan 0.000 0.435 62 W N 1.083 122.417 121.300 0.057 0.000 2.478 62 W HA 0.720 5.380 4.660 -0.000 0.000 0.318 62 W C 0.096 176.663 176.519 0.081 0.000 1.062 62 W CA -0.044 57.353 57.345 0.086 0.000 1.210 62 W CB 1.620 31.139 29.460 0.099 0.000 1.325 62 W HN 0.824 nan 8.180 nan 0.000 0.496 63 E N 2.472 122.892 120.200 0.367 0.000 2.224 63 E HA 0.684 5.034 4.350 -0.000 0.000 0.265 63 E C -1.013 175.703 176.600 0.194 0.000 0.878 63 E CA -1.381 55.156 56.400 0.228 0.000 0.759 63 E CB 2.289 32.078 29.700 0.147 0.000 1.164 63 E HN 0.216 nan 8.360 nan 0.000 0.414 64 R N 4.090 124.616 120.500 0.043 0.000 2.513 64 R HA 0.358 4.698 4.340 -0.000 0.000 0.301 64 R C -0.658 175.586 176.300 -0.093 0.000 0.968 64 R CA -0.596 55.405 56.100 -0.165 0.000 0.872 64 R CB 0.837 30.917 30.300 -0.366 0.000 1.177 64 R HN 0.674 nan 8.270 nan 0.000 0.444 65 M N 2.879 122.430 119.600 -0.082 0.000 2.360 65 M HA -0.262 4.218 4.480 -0.000 0.000 0.202 65 M C 0.004 176.302 176.300 -0.003 0.000 0.390 65 M CA 1.501 56.779 55.300 -0.037 0.000 0.470 65 M CB -3.037 29.530 32.600 -0.054 0.000 1.637 65 M HN 0.915 nan 8.290 nan 0.000 0.885 66 S N -2.549 113.162 115.700 0.018 0.000 2.675 66 S HA -0.228 4.242 4.470 -0.000 0.000 0.258 66 S C 0.447 175.055 174.600 0.013 0.000 1.282 66 S CA 2.080 60.287 58.200 0.011 0.000 1.471 66 S CB -0.645 62.557 63.200 0.003 0.000 1.848 66 S HN 0.805 nan 8.310 nan 0.000 0.655 67 Q N 1.107 120.916 119.800 0.017 0.000 2.325 67 Q HA 0.338 4.678 4.340 -0.000 0.000 0.270 67 Q C -0.432 175.592 176.000 0.040 0.000 1.020 67 Q CA -0.446 55.371 55.803 0.023 0.000 0.785 67 Q CB 1.432 30.179 28.738 0.015 0.000 1.259 67 Q HN 0.647 nan 8.270 nan 0.000 0.452 68 E N 3.571 123.805 120.200 0.057 0.000 2.606 68 E HA 0.060 4.410 4.350 -0.000 0.000 0.248 68 E C -2.053 174.596 176.600 0.081 0.000 1.005 68 E CA -0.952 55.502 56.400 0.091 0.000 0.946 68 E CB -0.225 29.528 29.700 0.089 0.000 0.928 68 E HN 0.209 nan 8.360 nan 0.000 0.494 69 P HA 0.198 nan 4.420 nan 0.000 0.277 69 P C -2.469 174.877 177.300 0.076 0.000 1.271 69 P CA -2.048 61.095 63.100 0.070 0.000 0.795 69 P CB -0.206 31.533 31.700 0.066 0.000 1.101 70 P HA 0.056 nan 4.420 nan 0.000 0.256 70 P C -0.324 177.011 177.300 0.059 0.000 1.189 70 P CA 0.941 64.070 63.100 0.049 0.000 0.808 70 P CB -0.169 31.550 31.700 0.031 0.000 0.793 71 Q N 1.811 121.661 119.800 0.084 0.000 2.486 71 Q HA 0.517 4.857 4.340 -0.000 0.000 0.274 71 Q C -0.338 175.718 176.000 0.094 0.000 1.076 71 Q CA -0.925 54.946 55.803 0.113 0.000 0.872 71 Q CB 2.072 30.927 28.738 0.194 0.000 1.383 71 Q HN 0.335 nan 8.270 nan 0.000 0.478 72 E N 1.339 121.603 120.200 0.108 0.000 2.373 72 E HA 0.309 4.659 4.350 -0.000 0.000 0.251 72 E C -1.128 175.537 176.600 0.108 0.000 0.923 72 E CA -0.132 56.320 56.400 0.087 0.000 0.798 72 E CB 1.351 31.090 29.700 0.064 0.000 1.303 72 E HN 0.404 nan 8.360 nan 0.000 0.412 73 M N 1.560 121.223 119.600 0.104 0.000 2.359 73 M HA 0.755 5.235 4.480 -0.000 0.000 0.322 73 M C -0.033 176.333 176.300 0.109 0.000 1.166 73 M CA -0.336 55.034 55.300 0.117 0.000 1.067 73 M CB 1.545 34.209 32.600 0.108 0.000 1.523 73 M HN 0.569 nan 8.290 nan 0.000 0.467 74 A N 0.934 123.834 122.820 0.134 0.000 2.566 74 A HA 0.756 5.076 4.320 -0.000 0.000 0.290 74 A C -1.958 175.712 177.584 0.143 0.000 1.071 74 A CA -1.093 51.014 52.037 0.117 0.000 0.658 74 A CB 1.412 20.456 19.000 0.073 0.000 1.285 74 A HN 0.709 nan 8.150 nan 0.000 0.427 75 K N -0.115 120.325 120.400 0.067 0.000 2.395 75 K HA 0.929 5.249 4.320 -0.000 0.000 0.247 75 K C -0.431 176.090 176.600 -0.131 0.000 0.973 75 K CA 0.107 56.342 56.287 -0.086 0.000 0.828 75 K CB 1.796 34.235 32.500 -0.102 0.000 1.272 75 K HN 1.584 nan 8.250 nan 0.000 0.439 76 A N 1.391 124.072 122.820 -0.231 0.000 2.325 76 A HA 0.291 4.611 4.320 -0.000 0.000 0.333 76 A C 0.544 178.032 177.584 -0.159 0.000 1.155 76 A CA -0.653 51.294 52.037 -0.150 0.000 0.814 76 A CB 1.282 20.207 19.000 -0.125 0.000 1.206 76 A HN 0.797 nan 8.150 nan 0.000 0.482 77 Q N 0.914 120.656 119.800 -0.097 0.000 2.234 77 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 77 Q C 0.897 176.845 176.000 -0.086 0.000 0.980 77 Q CA 2.482 58.237 55.803 -0.080 0.000 0.869 77 Q CB -0.164 28.545 28.738 -0.049 0.000 0.912 77 Q HN 0.985 nan 8.270 nan 0.000 0.436 78 D N -1.991 118.355 120.400 -0.089 0.000 2.363 78 D HA 0.076 4.716 4.640 -0.000 0.000 0.226 78 D C 0.909 177.148 176.300 -0.102 0.000 1.020 78 D CA 0.893 54.848 54.000 -0.076 0.000 0.892 78 D CB -0.213 40.553 40.800 -0.056 0.000 0.900 78 D HN 0.340 nan 8.370 nan 0.000 0.531 79 G N -1.074 107.623 108.800 -0.173 0.000 2.130 79 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 79 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 79 G C 0.179 174.873 174.900 -0.342 0.000 0.999 79 G CA 0.125 45.084 45.100 -0.235 0.000 0.686 79 G HN 0.422 nan 8.290 nan 0.000 0.515 80 T N 0.383 114.723 114.554 -0.356 0.000 2.867 80 T HA 0.697 5.047 4.350 -0.000 0.000 0.282 80 T C -0.532 173.895 174.700 -0.455 0.000 1.000 80 T CA -0.057 61.877 62.100 -0.277 0.000 1.042 80 T CB 1.155 69.955 68.868 -0.113 0.000 0.973 80 T HN 0.199 nan 8.240 nan 0.000 0.465 81 F N 1.655 121.621 119.950 0.025 0.000 2.522 81 F HA 0.665 5.192 4.527 -0.000 0.000 0.324 81 F C 0.644 176.454 175.800 0.017 0.000 1.077 81 F CA -0.679 57.336 58.000 0.025 0.000 0.944 81 F CB 2.037 41.057 39.000 0.033 0.000 1.175 81 F HN 0.594 nan 8.300 nan 0.000 0.468 82 S N 0.654 116.480 115.700 0.211 0.000 2.579 82 S HA 0.819 5.289 4.470 -0.000 0.000 0.272 82 S C -1.191 173.494 174.600 0.142 0.000 1.141 82 S CA -0.754 57.526 58.200 0.134 0.000 0.843 82 S CB 1.882 65.142 63.200 0.101 0.000 1.122 82 S HN 0.650 nan 8.310 nan 0.000 0.468 83 S N 0.433 116.227 115.700 0.156 0.000 2.575 83 S HA 0.691 5.161 4.470 -0.000 0.000 0.278 83 S C -1.293 173.557 174.600 0.417 0.000 1.139 83 S CA -0.299 58.047 58.200 0.242 0.000 0.954 83 S CB 1.152 64.479 63.200 0.212 0.000 1.054 83 S HN 1.957 nan 8.310 nan 0.000 0.483 84 V N 4.831 124.930 119.914 0.308 0.000 2.483 84 V HA 0.776 4.896 4.120 -0.000 0.000 0.297 84 V C -0.644 175.493 176.094 0.071 0.000 1.027 84 V CA -0.921 61.508 62.300 0.215 0.000 0.855 84 V CB 1.027 32.917 31.823 0.111 0.000 0.995 84 V HN 0.887 nan 8.190 nan 0.000 0.424 85 L N 2.491 123.623 121.223 -0.152 0.000 2.322 85 L HA 0.856 5.196 4.340 -0.000 0.000 0.279 85 L C -0.105 176.665 176.870 -0.165 0.000 1.036 85 L CA -0.303 54.422 54.840 -0.192 0.000 0.807 85 L CB 1.943 43.783 42.059 -0.366 0.000 1.226 85 L HN 0.578 nan 8.230 nan 0.000 0.433 86 T N 4.851 119.351 114.554 -0.089 0.000 2.929 86 T HA 0.447 4.797 4.350 -0.000 0.000 0.331 86 T C 0.158 174.825 174.700 -0.054 0.000 1.120 86 T CA -0.328 61.732 62.100 -0.066 0.000 0.973 86 T CB 0.271 69.117 68.868 -0.037 0.000 1.036 86 T HN 0.428 nan 8.240 nan 0.000 0.502 87 L N 3.985 125.172 121.223 -0.061 0.000 2.433 87 L HA 0.290 4.629 4.340 -0.000 0.000 0.275 87 L C 0.660 177.523 176.870 -0.012 0.000 1.128 87 L CA -0.107 54.707 54.840 -0.044 0.000 0.875 87 L CB -0.032 41.978 42.059 -0.083 0.000 1.171 87 L HN 0.526 nan 8.230 nan 0.000 0.463 88 T N 2.222 116.772 114.554 -0.008 0.000 2.888 88 T HA 0.195 4.545 4.350 -0.000 0.000 0.284 88 T C 0.390 175.091 174.700 0.002 0.000 1.017 88 T CA -0.601 61.498 62.100 -0.002 0.000 1.022 88 T CB 1.287 70.153 68.868 -0.003 0.000 1.013 88 T HN 0.602 nan 8.240 nan 0.000 0.465 89 N N 2.015 120.717 118.700 0.004 0.000 2.669 89 N HA -0.158 4.582 4.740 -0.000 0.000 0.266 89 N C -0.475 175.038 175.510 0.005 0.000 1.024 89 N CA 0.154 53.208 53.050 0.005 0.000 0.766 89 N CB -1.215 37.276 38.487 0.005 0.000 0.898 89 N HN 0.637 nan 8.380 nan 0.000 0.548 90 L N 0.273 121.498 121.223 0.003 0.000 2.559 90 L HA 0.043 4.383 4.340 -0.000 0.000 0.282 90 L C 1.329 178.201 176.870 0.003 0.000 1.232 90 L CA 0.814 55.652 54.840 -0.003 0.000 0.885 90 L CB 0.442 42.492 42.059 -0.016 0.000 1.131 90 L HN 0.309 nan 8.230 nan 0.000 0.498 91 T N 1.270 115.827 114.554 0.006 0.000 2.903 91 T HA 0.413 4.763 4.350 -0.000 0.000 0.299 91 T C 1.115 175.826 174.700 0.018 0.000 1.093 91 T CA 0.051 62.159 62.100 0.013 0.000 1.002 91 T CB 1.728 70.605 68.868 0.015 0.000 1.127 91 T HN 0.732 nan 8.240 nan 0.000 0.488 92 G N 1.916 110.732 108.800 0.026 0.000 2.547 92 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.221 92 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.221 92 G C 1.349 176.272 174.900 0.038 0.000 1.140 92 G CA 1.180 46.303 45.100 0.039 0.000 0.760 92 G HN 0.725 nan 8.290 nan 0.000 0.583 93 L N 0.581 121.823 121.223 0.032 0.000 2.549 93 L HA 0.006 4.346 4.340 -0.000 0.000 0.230 93 L C 1.499 178.377 176.870 0.014 0.000 1.162 93 L CA 0.539 55.395 54.840 0.026 0.000 0.834 93 L CB -0.171 41.903 42.059 0.025 0.000 0.947 93 L HN 0.102 nan 8.230 nan 0.000 0.452 94 D N -0.711 119.700 120.400 0.020 0.000 2.340 94 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 94 D C 0.744 177.067 176.300 0.038 0.000 1.039 94 D CA 0.309 54.337 54.000 0.047 0.000 0.866 94 D CB 0.164 40.990 40.800 0.043 0.000 0.913 94 D HN 0.203 nan 8.370 nan 0.000 0.523 95 T N 0.593 115.132 114.554 -0.024 0.000 2.930 95 T HA 0.468 4.818 4.350 -0.000 0.000 0.306 95 T C 0.746 175.297 174.700 -0.248 0.000 1.045 95 T CA 0.270 62.297 62.100 -0.122 0.000 1.134 95 T CB 1.493 70.344 68.868 -0.028 0.000 0.961 95 T HN 0.310 nan 8.240 nan 0.000 0.545 96 G N 1.979 110.386 108.800 -0.655 0.000 2.346 96 G HA2 0.095 4.055 3.960 -0.000 0.000 0.294 96 G HA3 0.095 4.055 3.960 -0.000 0.000 0.294 96 G C -1.512 172.839 174.900 -0.916 0.000 1.294 96 G CA -1.053 43.563 45.100 -0.807 0.000 0.962 96 G HN 0.637 nan 8.290 nan 0.000 0.508 97 E N -0.643 119.206 120.200 -0.584 0.000 2.366 97 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 97 E C -1.319 174.985 176.600 -0.494 0.000 1.051 97 E CA 0.043 56.159 56.400 -0.473 0.000 0.884 97 E CB 1.103 30.572 29.700 -0.385 0.000 1.006 97 E HN 0.377 nan 8.360 nan 0.000 0.417 98 Y N 1.137 121.132 120.300 -0.507 0.000 2.361 98 Y HA 0.333 4.883 4.550 -0.000 0.000 0.328 98 Y C -0.917 174.879 175.900 -0.172 0.000 1.044 98 Y CA -0.693 57.297 58.100 -0.183 0.000 1.085 98 Y CB 0.962 39.355 38.460 -0.113 0.000 1.194 98 Y HN 0.387 nan 8.280 nan 0.000 0.438 99 F N 1.454 121.601 119.950 0.327 0.000 2.538 99 F HA 0.635 5.162 4.527 -0.000 0.000 0.325 99 F C -0.173 175.632 175.800 0.007 0.000 1.066 99 F CA -1.062 57.037 58.000 0.165 0.000 0.946 99 F CB 1.469 40.498 39.000 0.049 0.000 1.199 99 F HN 0.433 nan 8.300 nan 0.000 0.473 100 c N 2.748 121.296 118.600 -0.088 0.000 2.301 100 c HA 0.826 5.396 4.570 -0.000 0.000 0.323 100 c C -0.162 173.753 174.090 -0.291 0.000 1.265 100 c CA -0.081 55.925 56.329 -0.539 0.000 1.503 100 c CB -0.792 41.184 42.510 -0.890 0.000 2.195 100 c HN 0.949 nan 8.230 nan 0.000 0.477 101 T N 1.987 116.383 114.554 -0.262 0.000 2.888 101 T HA 0.449 4.798 4.350 -0.000 0.000 0.288 101 T C 0.362 174.921 174.700 -0.235 0.000 1.063 101 T CA -0.415 61.560 62.100 -0.208 0.000 1.010 101 T CB 0.956 69.767 68.868 -0.095 0.000 1.214 101 T HN 0.662 nan 8.240 nan 0.000 0.533 102 H N 0.591 119.606 119.070 -0.092 0.000 2.645 102 H HA 0.374 4.930 4.556 -0.000 0.000 0.300 102 H C 0.260 175.526 175.328 -0.104 0.000 1.065 102 H CA -0.030 55.960 56.048 -0.096 0.000 1.173 102 H CB -0.409 29.304 29.762 -0.080 0.000 1.383 102 H HN 0.473 nan 8.280 nan 0.000 0.566 103 N N 0.916 119.619 118.700 0.005 0.000 2.459 103 N HA 0.028 4.768 4.740 -0.000 0.000 0.288 103 N C -0.192 175.291 175.510 -0.046 0.000 1.186 103 N CA -0.732 52.305 53.050 -0.022 0.000 0.917 103 N CB 1.753 40.229 38.487 -0.018 0.000 1.219 103 N HN 0.279 nan 8.380 nan 0.000 0.525 112 E N 1.497 121.706 120.200 0.015 0.000 2.105 112 E HA 0.424 4.773 4.350 -0.000 0.000 0.285 112 E C 0.277 176.892 176.600 0.024 0.000 1.055 112 E CA -0.102 56.315 56.400 0.029 0.000 0.843 112 E CB 0.780 30.509 29.700 0.048 0.000 1.067 112 E HN 0.329 nan 8.360 nan 0.000 0.398 113 R N 1.264 121.772 120.500 0.014 0.000 3.003 113 R HA 0.623 4.963 4.340 -0.000 0.000 0.251 113 R C -0.788 175.542 176.300 0.049 0.000 1.265 113 R CA -1.182 54.919 56.100 0.001 0.000 1.026 113 R CB 1.044 31.346 30.300 0.004 0.000 1.307 113 R HN -0.056 nan 8.270 nan 0.000 0.475 114 K N 1.355 121.795 120.400 0.066 0.000 2.463 114 K HA 0.313 4.633 4.320 -0.000 0.000 0.255 114 K C -1.037 175.661 176.600 0.163 0.000 0.942 114 K CA -0.685 55.650 56.287 0.079 0.000 0.814 114 K CB 2.083 34.574 32.500 -0.015 0.000 1.122 114 K HN 0.727 nan 8.250 nan 0.000 0.425 115 R N 2.246 122.836 120.500 0.150 0.000 2.532 115 R HA 0.665 5.005 4.340 -0.000 0.000 0.295 115 R C -0.920 175.364 176.300 -0.026 0.000 0.968 115 R CA -0.876 55.199 56.100 -0.041 0.000 0.916 115 R CB 0.830 31.100 30.300 -0.051 0.000 1.124 115 R HN 0.196 nan 8.270 nan 0.000 0.463 116 L N 2.793 123.974 121.223 -0.070 0.000 2.386 116 L HA 0.415 4.755 4.340 -0.000 0.000 0.271 116 L C -1.351 175.490 176.870 -0.048 0.000 0.993 116 L CA -0.789 54.053 54.840 0.003 0.000 0.819 116 L CB 1.916 44.009 42.059 0.057 0.000 1.294 116 L HN 0.621 nan 8.230 nan 0.000 0.414 117 Y N 3.853 124.083 120.300 -0.116 0.000 2.328 117 Y HA 0.651 5.201 4.550 -0.000 0.000 0.337 117 Y C -0.520 175.256 175.900 -0.207 0.000 0.966 117 Y CA -0.502 57.494 58.100 -0.175 0.000 1.136 117 Y CB 1.088 39.425 38.460 -0.205 0.000 1.170 117 Y HN 0.388 nan 8.280 nan 0.000 0.470 118 I N 6.649 126.905 120.570 -0.524 0.000 2.354 118 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 118 I C -1.209 174.695 176.117 -0.355 0.000 0.989 118 I CA -0.655 60.416 61.300 -0.381 0.000 1.188 118 I CB 1.124 38.807 38.000 -0.529 0.000 1.342 118 I HN 0.475 nan 8.210 nan 0.000 0.457 119 F N 5.451 125.370 119.950 -0.052 0.000 2.426 119 F HA 0.393 4.920 4.527 -0.000 0.000 0.348 119 F C 0.053 175.824 175.800 -0.048 0.000 1.124 119 F CA -0.620 57.395 58.000 0.026 0.000 1.008 119 F CB 1.786 40.825 39.000 0.065 0.000 1.139 119 F HN 0.014 nan 8.300 nan 0.000 0.452 120 V N 5.717 125.723 119.914 0.153 0.000 2.235 120 V HA 0.269 4.389 4.120 -0.000 0.000 0.266 120 V C -2.325 173.821 176.094 0.086 0.000 1.055 120 V CA -2.098 60.243 62.300 0.068 0.000 0.844 120 V CB 0.483 32.315 31.823 0.014 0.000 1.097 120 V HN 0.515 nan 8.190 nan 0.000 0.453 121 P HA 0.040 nan 4.420 nan 0.000 0.259 121 P C -0.517 176.802 177.300 0.033 0.000 1.163 121 P CA 0.783 63.912 63.100 0.049 0.000 0.760 121 P CB 0.311 32.014 31.700 0.006 0.000 0.762 122 D N 4.546 124.965 120.400 0.031 0.000 2.470 122 D HA 0.133 4.772 4.640 -0.000 0.000 0.233 122 D C -1.922 174.386 176.300 0.013 0.000 1.372 122 D CA -2.041 51.972 54.000 0.021 0.000 0.994 122 D CB 1.245 42.062 40.800 0.028 0.000 1.377 122 D HN 0.068 nan 8.370 nan 0.000 0.586 123 P HA -0.155 nan 4.420 nan 0.000 0.218 123 P C 1.171 178.473 177.300 0.004 0.000 1.148 123 P CA 1.219 64.318 63.100 -0.001 0.000 0.822 123 P CB -0.084 31.614 31.700 -0.003 0.000 0.784 124 T N -3.112 111.448 114.554 0.010 0.000 3.155 124 T HA 0.067 4.417 4.350 -0.000 0.000 0.264 124 T C 0.674 175.386 174.700 0.020 0.000 1.160 124 T CA 0.108 62.217 62.100 0.014 0.000 1.075 124 T CB -0.707 68.170 68.868 0.015 0.000 0.921 124 T HN -0.143 nan 8.240 nan 0.000 0.533 125 V N 0.605 120.531 119.914 0.020 0.000 2.604 125 V HA 0.724 4.844 4.120 -0.000 0.000 0.305 125 V C 1.129 177.231 176.094 0.013 0.000 1.043 125 V CA -0.603 61.715 62.300 0.030 0.000 0.888 125 V CB 1.536 33.384 31.823 0.041 0.000 0.995 125 V HN 0.441 nan 8.190 nan 0.000 0.429 126 G N 2.969 111.786 108.800 0.029 0.000 3.199 126 G HA2 0.295 4.255 3.960 -0.000 0.000 0.184 126 G HA3 0.295 4.255 3.960 -0.000 0.000 0.184 126 G C -0.283 174.591 174.900 -0.043 0.000 1.974 126 G CA -0.185 44.903 45.100 -0.020 0.000 0.885 126 G HN 0.405 nan 8.290 nan 0.000 0.575 127 F N 0.549 120.554 119.950 0.092 0.000 2.384 127 F HA 0.382 4.909 4.527 -0.000 0.000 0.338 127 F C 0.412 176.278 175.800 0.109 0.000 1.103 127 F CA -0.906 57.165 58.000 0.119 0.000 1.157 127 F CB 1.220 40.300 39.000 0.134 0.000 1.167 127 F HN -0.099 nan 8.300 nan 0.000 0.529 128 L N 5.287 126.700 121.223 0.318 0.000 2.499 128 L HA 0.099 4.439 4.340 -0.000 0.000 0.273 128 L C -1.784 175.203 176.870 0.195 0.000 1.195 128 L CA -1.773 53.192 54.840 0.208 0.000 0.882 128 L CB -0.631 41.535 42.059 0.178 0.000 1.133 128 L HN 0.360 nan 8.230 nan 0.000 0.483 129 P HA 0.150 nan 4.420 nan 0.000 0.271 129 P C -1.024 176.332 177.300 0.094 0.000 1.216 129 P CA -0.341 62.822 63.100 0.105 0.000 0.771 129 P CB 0.786 32.532 31.700 0.077 0.000 0.864 130 N N 0.542 119.292 118.700 0.084 0.000 2.405 130 N HA 0.325 5.064 4.740 -0.000 0.000 0.285 130 N C -1.191 174.356 175.510 0.061 0.000 1.262 130 N CA -0.970 52.131 53.050 0.085 0.000 0.773 130 N CB 0.198 38.763 38.487 0.130 0.000 1.490 130 N HN 0.142 nan 8.380 nan 0.000 0.486 131 D N -0.435 120.008 120.400 0.071 0.000 2.400 131 D HA 0.319 4.959 4.640 -0.000 0.000 0.238 131 D C 1.027 177.380 176.300 0.087 0.000 1.157 131 D CA -0.245 53.798 54.000 0.071 0.000 0.889 131 D CB 0.416 41.261 40.800 0.074 0.000 1.199 131 D HN 0.705 nan 8.370 nan 0.000 0.436 132 A N 1.459 124.338 122.820 0.099 0.000 1.986 132 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 132 A C 1.916 179.656 177.584 0.259 0.000 1.171 132 A CA 1.862 53.995 52.037 0.160 0.000 0.640 132 A CB -0.726 18.378 19.000 0.172 0.000 0.811 132 A HN 0.784 nan 8.150 nan 0.000 0.451 133 E N -0.301 120.019 120.200 0.201 0.000 2.150 133 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 133 E C 1.403 178.145 176.600 0.236 0.000 0.985 133 E CA 1.215 57.752 56.400 0.229 0.000 0.814 133 E CB -0.029 29.758 29.700 0.146 0.000 0.752 133 E HN 0.591 nan 8.360 nan 0.000 0.466 134 E N 0.292 120.600 120.200 0.180 0.000 2.274 134 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 134 E C 1.891 178.613 176.600 0.204 0.000 0.996 134 E CA 0.281 56.792 56.400 0.184 0.000 0.840 134 E CB -0.088 29.718 29.700 0.176 0.000 0.772 134 E HN 0.268 nan 8.360 nan 0.000 0.491 135 L N -0.256 121.027 121.223 0.100 0.000 2.217 135 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 135 L C 0.490 177.259 176.870 -0.168 0.000 1.107 135 L CA 0.927 55.691 54.840 -0.126 0.000 0.783 135 L CB -0.451 41.431 42.059 -0.295 0.000 0.919 135 L HN -0.050 nan 8.230 nan 0.000 0.442 136 F N -0.638 119.347 119.950 0.057 0.000 2.415 136 F HA 0.391 4.918 4.527 -0.000 0.000 0.348 136 F C 0.414 176.105 175.800 -0.182 0.000 1.119 136 F CA -0.525 57.396 58.000 -0.131 0.000 1.069 136 F CB 0.784 39.615 39.000 -0.282 0.000 1.124 136 F HN -0.288 nan 8.300 nan 0.000 0.472 137 I N 5.052 125.572 120.570 -0.084 0.000 2.412 137 I HA 0.228 4.398 4.170 -0.000 0.000 0.279 137 I C -0.934 175.145 176.117 -0.064 0.000 1.063 137 I CA -0.377 60.916 61.300 -0.012 0.000 1.193 137 I CB 0.239 38.257 38.000 0.029 0.000 1.370 137 I HN 0.394 nan 8.210 nan 0.000 0.479 138 F N 6.328 126.380 119.950 0.171 0.000 2.410 138 F HA 0.515 5.042 4.527 0.000 0.000 0.348 138 F C 0.192 176.060 175.800 0.113 0.000 1.106 138 F CA -0.328 57.750 58.000 0.130 0.000 1.163 138 F CB 0.873 39.882 39.000 0.015 0.000 1.129 138 F HN 0.191 nan 8.300 nan 0.000 0.516 139 L N 1.867 123.278 121.223 0.312 0.000 2.371 139 L HA 0.478 4.818 4.340 -0.000 0.000 0.262 139 L C 0.548 177.523 176.870 0.175 0.000 1.006 139 L CA -0.640 54.321 54.840 0.201 0.000 0.818 139 L CB 2.440 44.599 42.059 0.167 0.000 1.354 139 L HN 0.669 nan 8.230 nan 0.000 0.415 140 T N -3.914 110.709 114.554 0.115 0.000 2.985 140 T HA 0.228 4.578 4.350 -0.000 0.000 0.254 140 T C 0.127 174.869 174.700 0.070 0.000 1.021 140 T CA -0.189 61.960 62.100 0.082 0.000 0.957 140 T CB 0.141 69.032 68.868 0.039 0.000 1.047 140 T HN 0.683 nan 8.240 nan 0.000 0.511 141 E N 0.658 120.902 120.200 0.073 0.000 2.456 141 E HA 0.485 4.835 4.350 -0.000 0.000 0.276 141 E C -1.403 175.237 176.600 0.067 0.000 0.981 141 E CA -1.237 55.199 56.400 0.061 0.000 0.814 141 E CB 1.180 30.907 29.700 0.046 0.000 1.382 141 E HN -0.083 nan 8.360 nan 0.000 0.459 142 I N 2.187 122.790 120.570 0.055 0.000 2.379 142 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 142 I C 0.464 176.607 176.117 0.042 0.000 1.063 142 I CA 0.316 61.646 61.300 0.051 0.000 1.351 142 I CB -0.181 37.843 38.000 0.039 0.000 1.410 142 I HN 0.784 nan 8.210 nan 0.000 0.505 143 T N 2.131 116.713 114.554 0.048 0.000 2.665 143 T HA 0.375 4.725 4.350 -0.000 0.000 0.303 143 T C -0.413 174.310 174.700 0.038 0.000 1.334 143 T CA -0.929 61.194 62.100 0.038 0.000 1.011 143 T CB 1.761 70.655 68.868 0.044 0.000 1.573 143 T HN 0.481 nan 8.240 nan 0.000 0.492 144 E N -0.405 119.812 120.200 0.029 0.000 2.408 144 E HA 0.540 4.890 4.350 -0.000 0.000 0.259 144 E C -0.926 175.718 176.600 0.073 0.000 1.110 144 E CA -0.364 56.053 56.400 0.028 0.000 0.929 144 E CB 0.462 30.173 29.700 0.018 0.000 0.971 144 E HN 0.460 nan 8.360 nan 0.000 0.438 145 I N 1.112 121.757 120.570 0.125 0.000 2.894 145 I HA 0.208 4.377 4.170 -0.000 0.000 0.302 145 I C -0.816 175.400 176.117 0.165 0.000 1.188 145 I CA -0.556 60.840 61.300 0.159 0.000 1.014 145 I CB 2.666 40.812 38.000 0.244 0.000 1.242 145 I HN 0.358 nan 8.210 nan 0.000 0.430 146 T N 5.544 120.134 114.554 0.061 0.000 2.809 146 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 146 T C -0.339 174.295 174.700 -0.110 0.000 0.992 146 T CA -0.352 61.758 62.100 0.015 0.000 0.957 146 T CB 0.855 69.720 68.868 -0.004 0.000 0.942 146 T HN 0.131 nan 8.240 nan 0.000 0.439 147 I N 6.564 127.024 120.570 -0.182 0.000 2.308 147 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 147 I C -1.640 174.268 176.117 -0.348 0.000 1.078 147 I CA -3.313 57.721 61.300 -0.444 0.000 1.292 147 I CB 0.614 38.311 38.000 -0.506 0.000 1.423 147 I HN 0.350 nan 8.210 nan 0.000 0.493 148 P HA 0.029 nan 4.420 nan 0.000 0.249 148 P C 0.092 177.343 177.300 -0.082 0.000 1.686 148 P CA -0.252 62.755 63.100 -0.155 0.000 0.873 148 P CB -0.652 31.026 31.700 -0.036 0.000 1.828 149 c N 0.134 118.673 118.600 -0.101 0.000 2.373 149 c HA 0.626 5.196 4.570 -0.000 0.000 0.354 149 c C 0.371 174.682 174.090 0.368 0.000 1.249 149 c CA -1.017 55.393 56.329 0.135 0.000 1.784 149 c CB -0.624 41.880 42.510 -0.010 0.000 2.408 149 c HN 0.212 nan 8.230 nan 0.000 0.542 150 R N 2.594 123.338 120.500 0.407 0.000 2.803 150 R HA 0.849 5.189 4.340 -0.000 0.000 0.276 150 R C -0.142 176.405 176.300 0.411 0.000 0.978 150 R CA -0.621 55.705 56.100 0.377 0.000 0.939 150 R CB 1.962 32.402 30.300 0.233 0.000 1.179 150 R HN 0.786 nan 8.270 nan 0.000 0.472 151 V N -2.154 117.963 119.914 0.339 0.000 3.204 151 V HA 0.529 4.649 4.120 -0.000 0.000 0.316 151 V C 0.981 177.253 176.094 0.297 0.000 1.160 151 V CA -0.366 62.053 62.300 0.198 0.000 1.044 151 V CB 1.701 33.545 31.823 0.035 0.000 1.136 151 V HN 0.981 nan 8.190 nan 0.000 0.455 152 T N -3.084 111.597 114.554 0.212 0.000 3.067 152 T HA 0.116 4.466 4.350 -0.000 0.000 0.257 152 T C 0.322 175.209 174.700 0.312 0.000 1.105 152 T CA 0.977 63.237 62.100 0.267 0.000 1.104 152 T CB -0.231 68.721 68.868 0.141 0.000 0.925 152 T HN 0.801 nan 8.240 nan 0.000 0.498 153 D N 1.716 122.209 120.400 0.156 0.000 2.408 153 D HA 0.387 5.027 4.640 -0.000 0.000 0.243 153 D C -2.329 173.852 176.300 -0.198 0.000 1.075 153 D CA -2.715 51.265 54.000 -0.034 0.000 0.832 153 D CB 2.317 43.093 40.800 -0.041 0.000 1.162 153 D HN -0.105 nan 8.370 nan 0.000 0.515 154 P HA -0.037 nan 4.420 nan 0.000 0.234 154 P C 0.684 177.514 177.300 -0.782 0.000 1.167 154 P CA 0.696 63.210 63.100 -0.978 0.000 0.763 154 P CB 0.422 31.400 31.700 -1.204 0.000 0.835 155 Q N -1.261 118.301 119.800 -0.398 0.000 2.319 155 Q HA 0.201 4.541 4.340 -0.000 0.000 0.209 155 Q C 0.710 176.647 176.000 -0.104 0.000 0.884 155 Q CA -0.111 55.547 55.803 -0.240 0.000 0.938 155 Q CB -0.049 28.588 28.738 -0.168 0.000 1.098 155 Q HN 0.353 nan 8.270 nan 0.000 0.517 156 L N 1.012 122.202 121.223 -0.054 0.000 2.456 156 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 156 L C 0.099 177.037 176.870 0.113 0.000 1.189 156 L CA -0.283 54.570 54.840 0.021 0.000 0.846 156 L CB 0.665 42.730 42.059 0.009 0.000 1.111 156 L HN -0.173 nan 8.230 nan 0.000 0.475 157 V N 4.308 124.249 119.914 0.045 0.000 2.498 157 V HA 0.289 4.409 4.120 -0.000 0.000 0.279 157 V C 0.098 176.185 176.094 -0.013 0.000 1.048 157 V CA -0.316 62.008 62.300 0.040 0.000 0.967 157 V CB 1.697 33.539 31.823 0.031 0.000 0.988 157 V HN 0.429 nan 8.190 nan 0.000 0.473 158 V N 4.063 123.913 119.914 -0.107 0.000 2.638 158 V HA 0.662 4.782 4.120 -0.000 0.000 0.306 158 V C -0.053 176.058 176.094 0.028 0.000 1.052 158 V CA -0.560 61.656 62.300 -0.140 0.000 0.885 158 V CB 2.324 33.804 31.823 -0.571 0.000 0.999 158 V HN 0.984 nan 8.190 nan 0.000 0.424 159 T N 2.162 116.844 114.554 0.214 0.000 2.924 159 T HA 0.758 5.108 4.350 -0.000 0.000 0.291 159 T C -0.804 173.854 174.700 -0.070 0.000 1.045 159 T CA -0.734 61.442 62.100 0.128 0.000 1.015 159 T CB 2.149 71.036 68.868 0.031 0.000 1.103 159 T HN 0.485 nan 8.240 nan 0.000 0.496 160 L N 1.889 122.701 121.223 -0.684 0.000 2.317 160 L HA 0.555 4.894 4.340 -0.000 0.000 0.281 160 L C -0.707 175.825 176.870 -0.564 0.000 1.024 160 L CA -0.708 53.675 54.840 -0.763 0.000 0.810 160 L CB 1.055 42.340 42.059 -1.290 0.000 1.240 160 L HN 0.822 nan 8.230 nan 0.000 0.427 161 H N 2.376 121.380 119.070 -0.111 0.000 2.980 161 H HA 0.262 4.817 4.556 -0.000 0.000 0.367 161 H C -1.221 174.113 175.328 0.010 0.000 1.206 161 H CA -0.816 55.213 56.048 -0.033 0.000 1.126 161 H CB 2.234 31.971 29.762 -0.042 0.000 1.838 161 H HN 0.517 nan 8.280 nan 0.000 0.552 162 E N 1.416 121.673 120.200 0.095 0.000 2.338 162 E HA 0.030 4.380 4.350 -0.000 0.000 0.272 162 E C 1.039 177.577 176.600 -0.103 0.000 1.029 162 E CA -0.163 56.161 56.400 -0.127 0.000 0.872 162 E CB 1.536 31.157 29.700 -0.131 0.000 1.015 162 E HN 0.448 nan 8.360 nan 0.000 0.417 163 K N 2.161 122.440 120.400 -0.200 0.000 2.008 163 K HA -0.243 4.077 4.320 -0.000 0.000 0.231 163 K C -0.044 176.498 176.600 -0.096 0.000 1.031 163 K CA 1.713 57.910 56.287 -0.151 0.000 0.995 163 K CB 0.076 32.467 32.500 -0.181 0.000 0.747 163 K HN 0.225 nan 8.250 nan 0.000 0.447 164 K N 0.769 121.116 120.400 -0.088 0.000 2.266 164 K HA 0.322 4.641 4.320 -0.000 0.000 0.274 164 K C -0.349 176.226 176.600 -0.042 0.000 1.090 164 K CA 0.028 56.279 56.287 -0.060 0.000 0.925 164 K CB 1.142 33.612 32.500 -0.050 0.000 1.225 164 K HN 0.522 nan 8.250 nan 0.000 0.458 165 G N 1.673 110.459 108.800 -0.023 0.000 2.498 165 G HA2 0.135 4.095 3.960 -0.000 0.000 0.301 165 G HA3 0.135 4.095 3.960 -0.000 0.000 0.301 165 G C -0.685 174.249 174.900 0.057 0.000 1.577 165 G CA -0.575 44.536 45.100 0.019 0.000 0.868 165 G HN 0.269 nan 8.290 nan 0.000 0.599 166 D N -0.310 120.133 120.400 0.070 0.000 2.392 166 D HA 0.151 4.791 4.640 -0.000 0.000 0.206 166 D C 1.344 177.773 176.300 0.214 0.000 1.046 166 D CA 0.427 54.483 54.000 0.093 0.000 0.865 166 D CB 0.875 41.694 40.800 0.032 0.000 0.969 166 D HN 0.299 nan 8.370 nan 0.000 0.509 167 V N 1.645 121.650 119.914 0.152 0.000 2.488 167 V HA 0.450 4.570 4.120 -0.000 0.000 0.277 167 V C 0.566 176.647 176.094 -0.022 0.000 1.046 167 V CA -1.029 61.320 62.300 0.081 0.000 0.986 167 V CB 0.941 32.780 31.823 0.028 0.000 0.989 167 V HN 0.135 nan 8.190 nan 0.000 0.475 168 A N 6.529 129.264 122.820 -0.142 0.000 2.488 168 A HA 0.476 4.796 4.320 -0.000 0.000 0.249 168 A C -0.036 177.391 177.584 -0.262 0.000 1.083 168 A CA -0.253 51.524 52.037 -0.433 0.000 0.768 168 A CB -0.131 18.709 19.000 -0.267 0.000 1.017 168 A HN 0.821 nan 8.150 nan 0.000 0.496 169 L N 4.319 125.356 121.223 -0.310 0.000 2.417 169 L HA 0.291 4.631 4.340 -0.000 0.000 0.268 169 L C -1.457 175.320 176.870 -0.155 0.000 1.158 169 L CA -1.472 53.261 54.840 -0.178 0.000 0.819 169 L CB 0.792 42.768 42.059 -0.138 0.000 1.112 169 L HN 0.580 nan 8.230 nan 0.000 0.458 170 P HA 0.147 nan 4.420 nan 0.000 0.231 170 P C -0.873 176.404 177.300 -0.038 0.000 1.811 170 P CA 0.014 63.084 63.100 -0.051 0.000 1.051 170 P CB 0.290 31.964 31.700 -0.044 0.000 1.951 171 V N 4.964 124.881 119.914 0.006 0.000 2.487 171 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 171 V C -1.989 174.289 176.094 0.306 0.000 1.028 171 V CA -2.168 60.188 62.300 0.094 0.000 0.860 171 V CB 2.165 34.030 31.823 0.070 0.000 0.991 171 V HN 0.296 nan 8.190 nan 0.000 0.427 172 P HA 0.063 nan 4.420 nan 0.000 0.266 172 P C -1.423 176.021 177.300 0.240 0.000 1.195 172 P CA 0.173 63.383 63.100 0.183 0.000 0.768 172 P CB 0.576 32.323 31.700 0.078 0.000 0.838 173 Y N 1.394 121.646 120.300 -0.081 0.000 2.485 173 Y HA 0.459 5.009 4.550 0.000 0.000 0.345 173 Y C -0.781 174.941 175.900 -0.297 0.000 0.998 173 Y CA -0.828 57.017 58.100 -0.425 0.000 1.059 173 Y CB 1.891 39.854 38.460 -0.829 0.000 1.234 173 Y HN 0.269 nan 8.280 nan 0.000 0.461 174 D N 2.691 122.505 120.400 -0.977 0.000 2.542 174 D HA 0.167 4.807 4.640 -0.000 0.000 0.252 174 D C -0.037 175.685 176.300 -0.964 0.000 1.222 174 D CA -0.284 53.333 54.000 -0.638 0.000 0.895 174 D CB 0.747 41.313 40.800 -0.389 0.000 1.207 174 D HN 0.829 nan 8.370 nan 0.000 0.558 175 H N 1.636 120.393 119.070 -0.522 0.000 2.518 175 H HA -0.070 4.486 4.556 -0.000 0.000 0.292 175 H C 1.456 176.688 175.328 -0.161 0.000 1.068 175 H CA 1.556 57.474 56.048 -0.218 0.000 1.275 175 H CB 0.444 30.245 29.762 0.066 0.000 1.375 175 H HN 0.457 nan 8.280 nan 0.000 0.563 176 Q N -0.600 119.025 119.800 -0.291 0.000 2.204 176 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 176 Q C 1.749 177.532 176.000 -0.361 0.000 0.946 176 Q CA 0.704 56.107 55.803 -0.667 0.000 0.859 176 Q CB 0.455 28.680 28.738 -0.856 0.000 0.946 176 Q HN 0.448 nan 8.270 nan 0.000 0.474 177 R N -1.223 119.076 120.500 -0.334 0.000 2.225 177 R HA 0.281 4.621 4.340 -0.000 0.000 0.194 177 R C 0.595 176.742 176.300 -0.254 0.000 0.949 177 R CA 0.581 56.547 56.100 -0.223 0.000 1.088 177 R CB 1.290 31.485 30.300 -0.175 0.000 1.106 177 R HN 0.193 nan 8.270 nan 0.000 0.566 178 G N 0.462 108.952 108.800 -0.518 0.000 2.318 178 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.367 178 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.367 178 G C -1.264 173.389 174.900 -0.412 0.000 1.260 178 G CA -1.028 43.810 45.100 -0.436 0.000 1.055 178 G HN 0.022 nan 8.290 nan 0.000 0.484 179 F N 1.292 121.279 119.950 0.061 0.000 2.396 179 F HA 0.627 5.154 4.527 0.000 0.000 0.343 179 F C 0.953 176.791 175.800 0.062 0.000 1.104 179 F CA 0.092 58.169 58.000 0.127 0.000 1.161 179 F CB 2.024 41.118 39.000 0.156 0.000 1.146 179 F HN 0.343 nan 8.300 nan 0.000 0.522 180 S N 1.360 117.215 115.700 0.258 0.000 2.561 180 S HA 0.858 5.328 4.470 -0.000 0.000 0.303 180 S C -0.009 174.666 174.600 0.125 0.000 1.110 180 S CA -0.661 57.643 58.200 0.173 0.000 1.034 180 S CB 1.694 64.929 63.200 0.058 0.000 1.010 180 S HN 1.027 nan 8.310 nan 0.000 0.482 181 G N 1.280 110.119 108.800 0.064 0.000 2.428 181 G HA2 0.511 4.471 3.960 -0.000 0.000 0.305 181 G HA3 0.511 4.471 3.960 -0.000 0.000 0.305 181 G C -1.939 172.689 174.900 -0.454 0.000 1.260 181 G CA -0.699 44.230 45.100 -0.284 0.000 0.853 181 G HN 0.784 nan 8.290 nan 0.000 0.480 182 I N -1.797 118.365 120.570 -0.679 0.000 2.404 182 I HA 0.897 5.067 4.170 -0.000 0.000 0.293 182 I C -1.099 174.547 176.117 -0.786 0.000 0.992 182 I CA -1.153 59.866 61.300 -0.468 0.000 1.149 182 I CB 1.277 39.137 38.000 -0.235 0.000 1.315 182 I HN 0.324 nan 8.210 nan 0.000 0.446 183 F N 1.930 121.838 119.950 -0.071 0.000 2.664 183 F HA 0.651 5.178 4.527 -0.000 0.000 0.329 183 F C 0.384 176.211 175.800 0.046 0.000 1.090 183 F CA -0.771 57.194 58.000 -0.057 0.000 0.978 183 F CB 1.416 40.277 39.000 -0.231 0.000 1.378 183 F HN 0.479 nan 8.300 nan 0.000 0.495 184 E N -0.469 119.945 120.200 0.356 0.000 2.254 184 E HA 0.239 4.589 4.350 -0.000 0.000 0.258 184 E C -1.346 175.409 176.600 0.258 0.000 1.033 184 E CA -0.872 55.665 56.400 0.228 0.000 0.893 184 E CB 0.755 30.550 29.700 0.158 0.000 1.204 184 E HN 0.381 nan 8.360 nan 0.000 0.425 185 D N 1.636 122.120 120.400 0.140 0.000 2.597 185 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 185 D C -0.296 176.038 176.300 0.057 0.000 1.120 185 D CA 0.525 54.583 54.000 0.096 0.000 1.083 185 D CB -0.045 40.751 40.800 -0.007 0.000 1.116 185 D HN 0.160 nan 8.370 nan 0.000 0.487 186 R N -0.354 120.183 120.500 0.062 0.000 3.045 186 R HA 0.636 4.976 4.340 -0.000 0.000 0.245 186 R C -0.315 175.812 176.300 -0.289 0.000 1.333 186 R CA -0.972 55.033 56.100 -0.159 0.000 1.036 186 R CB 1.065 31.147 30.300 -0.362 0.000 1.340 186 R HN 0.142 nan 8.270 nan 0.000 0.488 187 S N -0.074 115.327 115.700 -0.498 0.000 2.549 187 S HA 0.644 5.114 4.470 -0.000 0.000 0.297 187 S C -1.168 172.950 174.600 -0.802 0.000 1.115 187 S CA -0.741 57.098 58.200 -0.602 0.000 1.059 187 S CB 0.858 63.697 63.200 -0.601 0.000 1.046 187 S HN 0.412 nan 8.310 nan 0.000 0.506 188 Y N 0.568 120.672 120.300 -0.328 0.000 2.545 188 Y HA 0.709 5.259 4.550 -0.000 0.000 0.348 188 Y C 0.043 175.849 175.900 -0.156 0.000 1.002 188 Y CA -1.316 56.649 58.100 -0.226 0.000 1.039 188 Y CB 1.613 39.891 38.460 -0.303 0.000 1.271 188 Y HN 0.869 nan 8.280 nan 0.000 0.467 189 I N -1.407 119.184 120.570 0.036 0.000 2.934 189 I HA 0.881 5.051 4.170 -0.000 0.000 0.306 189 I C -1.227 174.906 176.117 0.027 0.000 1.110 189 I CA -0.806 60.497 61.300 0.005 0.000 1.019 189 I CB 2.118 40.077 38.000 -0.067 0.000 1.227 189 I HN 0.519 nan 8.210 nan 0.000 0.434 190 c N 2.210 120.771 118.600 -0.066 0.000 2.470 190 c HA 0.731 5.301 4.570 -0.000 0.000 0.341 190 c C -0.095 174.077 174.090 0.137 0.000 1.190 190 c CA -0.517 55.831 56.329 0.031 0.000 1.904 190 c CB 1.465 43.948 42.510 -0.044 0.000 2.354 190 c HN 0.850 nan 8.230 nan 0.000 0.509 191 K N 0.438 121.089 120.400 0.420 0.000 2.426 191 K HA 0.723 5.042 4.320 -0.000 0.000 0.251 191 K C -1.018 175.828 176.600 0.410 0.000 0.941 191 K CA 0.020 56.561 56.287 0.423 0.000 0.808 191 K CB 2.089 34.702 32.500 0.187 0.000 1.265 191 K HN 0.823 nan 8.250 nan 0.000 0.432 192 T N 0.521 115.227 114.554 0.254 0.000 2.853 192 T HA 0.383 4.733 4.350 -0.000 0.000 0.311 192 T C -1.521 173.177 174.700 -0.002 0.000 1.307 192 T CA -0.476 61.643 62.100 0.031 0.000 1.019 192 T CB 1.678 70.407 68.868 -0.233 0.000 1.264 192 T HN 0.472 nan 8.240 nan 0.000 0.497 193 T N 3.707 118.251 114.554 -0.016 0.000 2.770 193 T HA 0.540 4.890 4.350 -0.000 0.000 0.297 193 T C -0.214 174.466 174.700 -0.034 0.000 0.997 193 T CA -0.316 61.777 62.100 -0.012 0.000 0.949 193 T CB -0.115 68.754 68.868 0.002 0.000 0.941 193 T HN 0.457 nan 8.240 nan 0.000 0.457 194 I N 3.658 124.206 120.570 -0.038 0.000 2.330 194 I HA 0.477 4.647 4.170 -0.000 0.000 0.286 194 I C 1.225 177.329 176.117 -0.021 0.000 1.025 194 I CA 0.087 61.362 61.300 -0.040 0.000 1.197 194 I CB 0.691 38.658 38.000 -0.054 0.000 1.358 194 I HN 0.912 nan 8.210 nan 0.000 0.467 195 G N 5.373 114.162 108.800 -0.018 0.000 4.269 195 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.290 195 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.290 195 G C 0.523 175.418 174.900 -0.008 0.000 1.570 195 G CA 0.623 45.716 45.100 -0.012 0.000 1.072 195 G HN 0.536 nan 8.290 nan 0.000 0.681 196 D N 0.266 120.663 120.400 -0.005 0.000 2.335 196 D HA 0.194 4.833 4.640 -0.000 0.000 0.284 196 D C 1.068 177.368 176.300 0.000 0.000 1.096 196 D CA 0.089 54.088 54.000 -0.002 0.000 0.844 196 D CB 0.504 41.303 40.800 -0.001 0.000 1.454 196 D HN 0.527 nan 8.370 nan 0.000 0.526 197 R N 1.201 121.701 120.500 0.001 0.000 2.490 197 R HA 0.372 4.712 4.340 -0.000 0.000 0.278 197 R C 0.060 176.365 176.300 0.008 0.000 1.069 197 R CA -0.253 55.850 56.100 0.005 0.000 1.080 197 R CB 1.172 31.477 30.300 0.008 0.000 1.030 197 R HN 0.076 nan 8.270 nan 0.000 0.491 198 E N 1.454 121.662 120.200 0.013 0.000 2.313 198 E HA 0.210 4.560 4.350 -0.000 0.000 0.276 198 E C -0.644 175.981 176.600 0.043 0.000 1.031 198 E CA -0.360 56.054 56.400 0.024 0.000 0.857 198 E CB 1.680 31.389 29.700 0.015 0.000 1.040 198 E HN 0.163 nan 8.360 nan 0.000 0.408 199 V N 3.328 123.288 119.914 0.077 0.000 2.604 199 V HA 0.246 4.366 4.120 -0.000 0.000 0.305 199 V C -0.355 175.904 176.094 0.275 0.000 1.043 199 V CA -0.859 61.523 62.300 0.136 0.000 0.888 199 V CB 2.074 33.953 31.823 0.094 0.000 0.995 199 V HN 0.622 nan 8.190 nan 0.000 0.429 200 D N 1.967 122.506 120.400 0.231 0.000 2.256 200 D HA 0.454 5.094 4.640 -0.000 0.000 0.246 200 D C 0.021 176.393 176.300 0.119 0.000 1.042 200 D CA -0.052 54.050 54.000 0.169 0.000 0.841 200 D CB 2.298 43.119 40.800 0.035 0.000 1.223 200 D HN 0.664 nan 8.370 nan 0.000 0.470 201 S N 1.579 117.161 115.700 -0.196 0.000 2.661 201 S HA 0.220 4.690 4.470 -0.000 0.000 0.265 201 S C 0.216 174.684 174.600 -0.220 0.000 1.225 201 S CA -0.710 57.241 58.200 -0.415 0.000 0.986 201 S CB 1.189 63.839 63.200 -0.916 0.000 1.008 201 S HN 0.244 nan 8.310 nan 0.000 0.565 202 D N 0.746 120.992 120.400 -0.257 0.000 2.360 202 D HA 0.474 5.114 4.640 -0.000 0.000 0.242 202 D C 0.192 176.204 176.300 -0.481 0.000 1.184 202 D CA 0.193 54.002 54.000 -0.319 0.000 0.930 202 D CB 0.899 41.481 40.800 -0.364 0.000 1.161 202 D HN 0.821 nan 8.370 nan 0.000 0.447 203 A N 1.292 123.841 122.820 -0.452 0.000 2.363 203 A HA 0.379 4.699 4.320 -0.000 0.000 0.270 203 A C -1.021 176.047 177.584 -0.861 0.000 1.121 203 A CA -0.184 51.526 52.037 -0.546 0.000 0.800 203 A CB 0.055 18.746 19.000 -0.515 0.000 1.052 203 A HN 0.424 nan 8.150 nan 0.000 0.493 204 Y N 0.190 120.138 120.300 -0.586 0.000 2.387 204 Y HA 0.513 5.063 4.550 -0.000 0.000 0.336 204 Y C -0.773 174.716 175.900 -0.685 0.000 1.067 204 Y CA -0.098 57.703 58.100 -0.498 0.000 1.114 204 Y CB 1.505 39.799 38.460 -0.276 0.000 1.208 204 Y HN 0.586 nan 8.280 nan 0.000 0.458 205 Y N 1.095 121.320 120.300 -0.125 0.000 2.328 205 Y HA 0.516 5.066 4.550 -0.000 0.000 0.336 205 Y C -0.473 175.417 175.900 -0.016 0.000 0.960 205 Y CA -1.163 56.878 58.100 -0.100 0.000 1.134 205 Y CB 1.311 39.641 38.460 -0.216 0.000 1.166 205 Y HN 0.246 nan 8.280 nan 0.000 0.464 206 V N 4.744 124.767 119.914 0.181 0.000 2.432 206 V HA 0.185 4.305 4.120 -0.000 0.000 0.275 206 V C -0.991 175.222 176.094 0.199 0.000 1.043 206 V CA -0.656 61.742 62.300 0.163 0.000 0.925 206 V CB 0.746 32.685 31.823 0.194 0.000 0.985 206 V HN 0.739 nan 8.190 nan 0.000 0.466 207 Y N 5.266 125.588 120.300 0.037 0.000 2.317 207 Y HA 0.513 5.063 4.550 -0.000 0.000 0.325 207 Y C 0.247 176.239 175.900 0.154 0.000 1.066 207 Y CA -0.912 57.237 58.100 0.081 0.000 1.203 207 Y CB 1.066 39.516 38.460 -0.016 0.000 1.127 207 Y HN 0.567 nan 8.280 nan 0.000 0.451 208 R N 5.484 126.153 120.500 0.282 0.000 2.196 208 R HA 0.301 4.641 4.340 -0.000 0.000 0.340 208 R C -0.783 175.720 176.300 0.339 0.000 1.043 208 R CA -0.608 55.659 56.100 0.278 0.000 0.883 208 R CB 0.487 30.881 30.300 0.156 0.000 1.078 208 R HN 0.463 nan 8.270 nan 0.000 0.462 209 L N 2.410 123.871 121.223 0.397 0.000 2.467 209 L HA 0.054 4.394 4.340 -0.000 0.000 0.270 209 L C 0.575 177.560 176.870 0.191 0.000 1.205 209 L CA 0.329 55.362 54.840 0.322 0.000 0.828 209 L CB 0.341 42.503 42.059 0.171 0.000 1.101 209 L HN 0.545 nan 8.230 nan 0.000 0.479 210 Q N 1.251 121.153 119.800 0.170 0.000 2.294 210 Q HA 0.499 4.839 4.340 -0.000 0.000 0.257 210 Q C -0.977 175.074 176.000 0.083 0.000 0.955 210 Q CA 0.093 55.984 55.803 0.147 0.000 0.936 210 Q CB 1.327 30.207 28.738 0.236 0.000 1.188 210 Q HN 0.446 nan 8.270 nan 0.000 0.420 211 V N 3.464 123.414 119.914 0.061 0.000 3.078 211 V HA 0.963 5.083 4.120 -0.000 0.000 0.311 211 V C -1.299 174.809 176.094 0.025 0.000 1.138 211 V CA 0.512 62.821 62.300 0.016 0.000 1.007 211 V CB 2.433 34.246 31.823 -0.016 0.000 1.045 211 V HN 1.091 nan 8.190 nan 0.000 0.432 212 S N 2.190 117.899 115.700 0.015 0.000 2.660 212 S HA 0.436 4.905 4.470 -0.000 0.000 0.264 212 S C -0.511 174.158 174.600 0.115 0.000 1.131 212 S CA -0.108 58.125 58.200 0.055 0.000 0.846 212 S CB 0.760 63.990 63.200 0.050 0.000 1.151 212 S HN 2.110 nan 8.310 nan 0.000 0.486 213 S N 0.350 116.131 115.700 0.134 0.000 2.585 213 S HA 0.627 5.097 4.470 -0.000 0.000 0.273 213 S C -0.062 174.590 174.600 0.086 0.000 1.339 213 S CA -0.652 57.643 58.200 0.159 0.000 1.028 213 S CB -0.410 62.817 63.200 0.045 0.000 0.906 213 S HN 0.699 nan 8.310 nan 0.000 0.528 214 I N 2.554 123.162 120.570 0.063 0.000 2.412 214 I HA 0.413 4.583 4.170 -0.000 0.000 0.296 214 I C -0.755 175.351 176.117 -0.017 0.000 0.987 214 I CA -0.739 60.566 61.300 0.008 0.000 1.180 214 I CB 1.424 39.420 38.000 -0.006 0.000 1.340 214 I HN 0.829 nan 8.210 nan 0.000 0.455 215 N N 5.363 124.053 118.700 -0.017 0.000 2.629 215 N HA 0.223 4.963 4.740 -0.000 0.000 0.277 215 N C -1.165 174.344 175.510 -0.002 0.000 1.188 215 N CA -0.514 52.528 53.050 -0.014 0.000 0.835 215 N CB 0.844 39.326 38.487 -0.009 0.000 1.420 215 N HN 0.182 nan 8.380 nan 0.000 0.542 216 V N 0.814 120.726 119.914 -0.003 0.000 2.963 216 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 216 V C 0.594 176.705 176.094 0.027 0.000 1.077 216 V CA -0.105 62.205 62.300 0.017 0.000 1.124 216 V CB 1.251 33.072 31.823 -0.003 0.000 0.987 216 V HN 0.834 nan 8.190 nan 0.000 0.487 217 S N 3.205 118.933 115.700 0.048 0.000 2.779 217 S HA 0.650 5.120 4.470 -0.000 0.000 0.293 217 S C -0.967 173.672 174.600 0.065 0.000 1.150 217 S CA -0.541 57.690 58.200 0.052 0.000 1.057 217 S CB 1.150 64.385 63.200 0.059 0.000 1.021 217 S HN 1.008 nan 8.310 nan 0.000 0.485 218 V N 2.784 122.738 119.914 0.066 0.000 2.864 218 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 218 V C -0.462 175.686 176.094 0.091 0.000 1.073 218 V CA -0.711 61.650 62.300 0.102 0.000 0.956 218 V CB 1.436 33.332 31.823 0.123 0.000 1.023 218 V HN 0.941 nan 8.190 nan 0.000 0.435 219 N N 0.671 119.429 118.700 0.097 0.000 3.020 219 N HA 0.837 5.577 4.740 -0.000 0.000 0.248 219 N C -1.206 174.321 175.510 0.029 0.000 1.480 219 N CA -0.154 52.928 53.050 0.053 0.000 0.874 219 N CB 2.169 40.678 38.487 0.036 0.000 1.433 219 N HN 1.282 nan 8.380 nan 0.000 0.530 220 A N 0.049 122.864 122.820 -0.009 0.000 2.469 220 A HA 0.501 4.821 4.320 -0.000 0.000 0.299 220 A C 0.551 178.109 177.584 -0.043 0.000 1.098 220 A CA -0.557 51.450 52.037 -0.051 0.000 0.737 220 A CB 1.208 20.152 19.000 -0.094 0.000 1.312 220 A HN 0.391 nan 8.150 nan 0.000 0.414 221 V N 0.380 120.262 119.914 -0.054 0.000 2.594 221 V HA -0.084 4.036 4.120 -0.000 0.000 0.253 221 V C 0.683 176.754 176.094 -0.037 0.000 1.069 221 V CA 2.334 64.611 62.300 -0.040 0.000 1.082 221 V CB -1.294 30.507 31.823 -0.036 0.000 0.680 221 V HN 0.898 nan 8.190 nan 0.000 0.469 222 Q N -2.107 117.663 119.800 -0.050 0.000 2.593 222 Q HA 0.160 4.500 4.340 -0.000 0.000 0.242 222 Q C 0.198 176.162 176.000 -0.060 0.000 0.944 222 Q CA 0.362 56.138 55.803 -0.044 0.000 1.041 222 Q CB 0.756 29.472 28.738 -0.037 0.000 1.588 222 Q HN 0.225 nan 8.270 nan 0.000 0.464 223 T N -1.635 112.891 114.554 -0.046 0.000 2.995 223 T HA 0.066 4.416 4.350 -0.000 0.000 0.269 223 T C 0.704 175.378 174.700 -0.045 0.000 1.091 223 T CA 1.042 63.112 62.100 -0.050 0.000 1.128 223 T CB 0.036 68.890 68.868 -0.023 0.000 0.891 223 T HN 0.359 nan 8.240 nan 0.000 0.492 224 V N 2.372 122.266 119.914 -0.035 0.000 2.349 224 V HA 0.574 4.694 4.120 -0.000 0.000 0.284 224 V C -0.342 175.734 176.094 -0.030 0.000 1.014 224 V CA -0.965 61.320 62.300 -0.026 0.000 0.826 224 V CB 1.345 33.160 31.823 -0.014 0.000 1.009 224 V HN 0.224 nan 8.190 nan 0.000 0.431 225 V N 5.057 124.950 119.914 -0.035 0.000 3.019 225 V HA 0.627 4.747 4.120 -0.000 0.000 0.317 225 V C 0.029 176.109 176.094 -0.024 0.000 1.094 225 V CA -1.034 61.245 62.300 -0.036 0.000 1.000 225 V CB 2.499 34.289 31.823 -0.055 0.000 1.060 225 V HN 0.824 nan 8.190 nan 0.000 0.443 226 R N 1.111 121.597 120.500 -0.023 0.000 2.668 226 R HA 0.431 4.771 4.340 -0.000 0.000 0.279 226 R C -0.278 176.011 176.300 -0.018 0.000 0.976 226 R CA -0.765 55.325 56.100 -0.016 0.000 0.978 226 R CB 1.112 31.404 30.300 -0.013 0.000 1.133 226 R HN 0.814 nan 8.270 nan 0.000 0.484 227 Q N 1.113 120.906 119.800 -0.012 0.000 2.342 227 Q HA -0.139 4.201 4.340 -0.000 0.000 0.330 227 Q C 0.482 176.472 176.000 -0.017 0.000 1.117 227 Q CA 1.683 57.479 55.803 -0.012 0.000 1.010 227 Q CB 0.392 29.126 28.738 -0.008 0.000 1.204 227 Q HN 0.885 nan 8.270 nan 0.000 0.400 228 G N 2.651 111.439 108.800 -0.020 0.000 2.196 228 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.268 228 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.268 228 G C -0.100 174.783 174.900 -0.029 0.000 0.975 228 G CA 0.776 45.862 45.100 -0.023 0.000 0.648 228 G HN 0.718 nan 8.290 nan 0.000 0.538 229 E N -0.156 120.023 120.200 -0.034 0.000 2.254 229 E HA 0.470 4.820 4.350 -0.000 0.000 0.258 229 E C -0.129 176.432 176.600 -0.065 0.000 1.033 229 E CA -1.008 55.369 56.400 -0.038 0.000 0.893 229 E CB 0.457 30.139 29.700 -0.031 0.000 1.204 229 E HN 0.203 nan 8.360 nan 0.000 0.425 230 N N 0.319 118.983 118.700 -0.060 0.000 2.513 230 N HA 0.331 5.071 4.740 -0.000 0.000 0.274 230 N C -0.788 174.643 175.510 -0.132 0.000 1.189 230 N CA 0.021 53.002 53.050 -0.116 0.000 0.975 230 N CB 0.646 39.154 38.487 0.035 0.000 1.157 230 N HN 0.284 nan 8.380 nan 0.000 0.465 231 I N 0.169 120.591 120.570 -0.246 0.000 2.498 231 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 231 I C -0.358 175.652 176.117 -0.178 0.000 1.032 231 I CA -0.603 60.572 61.300 -0.209 0.000 1.073 231 I CB 2.076 39.931 38.000 -0.243 0.000 1.251 231 I HN 0.439 nan 8.210 nan 0.000 0.426 232 T N 6.163 120.650 114.554 -0.112 0.000 3.109 232 T HA 0.682 5.032 4.350 -0.000 0.000 0.311 232 T C -1.316 173.294 174.700 -0.151 0.000 1.011 232 T CA -0.424 61.641 62.100 -0.058 0.000 1.026 232 T CB 0.983 69.922 68.868 0.119 0.000 1.047 232 T HN 0.258 nan 8.240 nan 0.000 0.448 233 L N 3.660 124.740 121.223 -0.239 0.000 2.303 233 L HA 0.847 5.187 4.340 -0.000 0.000 0.266 233 L C -0.135 176.683 176.870 -0.087 0.000 1.011 233 L CA -0.880 53.859 54.840 -0.168 0.000 0.818 233 L CB 2.086 44.022 42.059 -0.204 0.000 1.326 233 L HN 0.711 nan 8.230 nan 0.000 0.435 234 M N 1.139 120.797 119.600 0.097 0.000 2.393 234 M HA 0.507 4.987 4.480 -0.000 0.000 0.299 234 M C -1.545 174.902 176.300 0.245 0.000 1.103 234 M CA -0.196 55.187 55.300 0.138 0.000 0.910 234 M CB 2.324 34.953 32.600 0.048 0.000 1.659 234 M HN 0.564 nan 8.290 nan 0.000 0.445 235 c N 4.700 123.419 118.600 0.199 0.000 2.364 235 c HA 0.794 5.364 4.570 -0.000 0.000 0.324 235 c C -1.076 173.050 174.090 0.060 0.000 1.234 235 c CA -0.485 55.890 56.329 0.078 0.000 1.417 235 c CB -0.023 42.401 42.510 -0.144 0.000 2.101 235 c HN 0.875 nan 8.230 nan 0.000 0.466 236 I N 6.080 126.731 120.570 0.134 0.000 2.466 236 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 236 I C -0.457 175.763 176.117 0.172 0.000 1.026 236 I CA -0.486 60.918 61.300 0.174 0.000 1.078 236 I CB 1.808 39.891 38.000 0.138 0.000 1.249 236 I HN 0.389 nan 8.210 nan 0.000 0.429 237 V N 7.813 127.845 119.914 0.197 0.000 2.823 237 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 237 V C -1.270 174.829 176.094 0.009 0.000 1.072 237 V CA -0.508 61.833 62.300 0.070 0.000 0.937 237 V CB 2.505 34.327 31.823 -0.002 0.000 1.013 237 V HN 0.650 nan 8.190 nan 0.000 0.430 238 I N 5.239 125.766 120.570 -0.072 0.000 2.730 238 I HA 0.797 4.967 4.170 -0.000 0.000 0.298 238 I C 0.707 176.784 176.117 -0.066 0.000 1.089 238 I CA 0.557 61.755 61.300 -0.171 0.000 1.041 238 I CB 2.052 39.765 38.000 -0.478 0.000 1.235 238 I HN 1.017 nan 8.210 nan 0.000 0.423 239 G N 4.833 113.632 108.800 -0.001 0.000 2.391 239 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.204 239 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.204 239 G C -0.390 174.557 174.900 0.079 0.000 1.012 239 G CA -0.176 44.949 45.100 0.043 0.000 0.651 239 G HN 0.611 nan 8.290 nan 0.000 0.494 240 N N 0.272 119.007 118.700 0.059 0.000 2.362 240 N HA 0.541 5.281 4.740 -0.000 0.000 0.298 240 N C 0.514 176.009 175.510 -0.025 0.000 1.048 240 N CA -0.156 52.901 53.050 0.013 0.000 0.858 240 N CB 2.124 40.578 38.487 -0.054 0.000 1.218 240 N HN 0.307 nan 8.380 nan 0.000 0.488 241 E N 1.444 121.560 120.200 -0.140 0.000 2.152 241 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 241 E C -0.321 176.061 176.600 -0.363 0.000 0.983 241 E CA 0.504 56.586 56.400 -0.529 0.000 0.818 241 E CB 0.442 29.934 29.700 -0.345 0.000 0.758 241 E HN 0.285 nan 8.360 nan 0.000 0.467 242 V N 1.192 120.983 119.914 -0.205 0.000 2.577 242 V HA 0.559 4.678 4.120 -0.000 0.000 0.303 242 V C -0.938 175.058 176.094 -0.163 0.000 1.042 242 V CA -0.444 61.757 62.300 -0.164 0.000 0.872 242 V CB 1.622 33.332 31.823 -0.188 0.000 0.998 242 V HN 0.099 nan 8.190 nan 0.000 0.423 243 V N 3.116 122.925 119.914 -0.176 0.000 3.178 243 V HA 0.699 4.819 4.120 -0.000 0.000 0.302 243 V C -1.110 174.820 176.094 -0.274 0.000 1.262 243 V CA -0.924 61.215 62.300 -0.267 0.000 1.030 243 V CB 2.010 33.571 31.823 -0.437 0.000 1.074 243 V HN 0.977 nan 8.190 nan 0.000 0.438 244 N N 1.428 119.967 118.700 -0.268 0.000 2.424 244 N HA 0.634 5.374 4.740 -0.000 0.000 0.271 244 N C -1.432 173.951 175.510 -0.212 0.000 0.985 244 N CA -0.415 52.537 53.050 -0.164 0.000 0.921 244 N CB 1.067 39.500 38.487 -0.091 0.000 1.149 244 N HN 0.696 nan 8.380 nan 0.000 0.492 245 F N 1.470 121.391 119.950 -0.047 0.000 2.408 245 F HA 0.302 4.829 4.527 -0.000 0.000 0.344 245 F C 0.542 176.293 175.800 -0.083 0.000 1.112 245 F CA -0.672 57.268 58.000 -0.101 0.000 1.096 245 F CB 1.425 40.389 39.000 -0.060 0.000 1.129 245 F HN 0.433 nan 8.300 nan 0.000 0.486 246 E N 3.858 124.084 120.200 0.044 0.000 2.244 246 E HA 0.288 4.638 4.350 -0.000 0.000 0.260 246 E C -2.038 174.541 176.600 -0.035 0.000 0.884 246 E CA -0.596 55.831 56.400 0.044 0.000 0.777 246 E CB 0.887 30.601 29.700 0.024 0.000 1.197 246 E HN 0.523 nan 8.360 nan 0.000 0.416 247 W N 3.400 124.808 121.300 0.179 0.000 2.329 247 W HA 0.355 5.015 4.660 -0.000 0.000 0.312 247 W C -0.051 176.675 176.519 0.346 0.000 1.054 247 W CA -0.723 56.759 57.345 0.229 0.000 1.245 247 W CB 2.135 31.690 29.460 0.158 0.000 1.255 247 W HN 0.348 nan 8.180 nan 0.000 0.436 248 T N 4.420 119.253 114.554 0.465 0.000 2.824 248 T HA 0.684 5.034 4.350 -0.000 0.000 0.280 248 T C -1.126 173.741 174.700 0.279 0.000 0.995 248 T CA -0.229 62.003 62.100 0.220 0.000 1.009 248 T CB 0.449 69.357 68.868 0.066 0.000 0.955 248 T HN 0.323 nan 8.240 nan 0.000 0.452 249 Y N 1.615 121.856 120.300 -0.099 0.000 2.677 249 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 249 Y C -2.700 173.009 175.900 -0.318 0.000 1.196 249 Y CA -2.440 55.432 58.100 -0.379 0.000 1.059 249 Y CB -0.024 38.093 38.460 -0.572 0.000 1.315 249 Y HN 0.307 nan 8.280 nan 0.000 0.455 250 P HA -0.235 nan 4.420 nan 0.000 0.212 250 P C 1.256 178.464 177.300 -0.154 0.000 1.174 250 P CA 2.784 65.770 63.100 -0.190 0.000 0.934 250 P CB 0.079 31.709 31.700 -0.118 0.000 0.791 251 R N -0.449 120.041 120.500 -0.017 0.000 2.417 251 R HA -0.163 4.177 4.340 -0.000 0.000 0.220 251 R C 1.932 178.182 176.300 -0.085 0.000 1.128 251 R CA 1.064 57.186 56.100 0.037 0.000 1.048 251 R CB -0.301 30.116 30.300 0.195 0.000 0.835 251 R HN 0.149 nan 8.270 nan 0.000 0.483 252 K N 0.530 120.675 120.400 -0.424 0.000 2.005 252 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 252 K C 0.054 176.509 176.600 -0.242 0.000 1.030 252 K CA 0.656 56.630 56.287 -0.523 0.000 0.955 252 K CB -0.054 31.888 32.500 -0.930 0.000 0.767 252 K HN -0.052 nan 8.250 nan 0.000 0.446 253 E N 1.235 121.305 120.200 -0.216 0.000 2.480 253 E HA -0.052 4.298 4.350 -0.000 0.000 0.258 253 E C -1.093 175.454 176.600 -0.087 0.000 0.984 253 E CA 0.692 57.017 56.400 -0.126 0.000 0.930 253 E CB 0.265 29.900 29.700 -0.108 0.000 0.936 253 E HN 0.393 nan 8.360 nan 0.000 0.466 254 S N 3.028 118.691 115.700 -0.061 0.000 3.368 254 S HA -0.035 4.435 4.470 -0.000 0.000 0.470 254 S C -0.241 174.337 174.600 -0.037 0.000 0.774 254 S CA 0.794 58.969 58.200 -0.041 0.000 1.368 254 S CB -1.652 61.527 63.200 -0.036 0.000 0.978 254 S HN 1.396 nan 8.310 nan 0.000 0.717 255 G N 3.719 112.503 108.800 -0.027 0.000 2.350 255 G HA2 0.342 4.302 3.960 -0.000 0.000 0.274 255 G HA3 0.342 4.302 3.960 -0.000 0.000 0.274 255 G C -0.636 174.264 174.900 0.001 0.000 1.621 255 G CA -0.248 44.844 45.100 -0.012 0.000 0.935 255 G HN 1.403 nan 8.290 nan 0.000 0.694 256 R N 0.885 121.394 120.500 0.014 0.000 2.466 256 R HA 0.183 4.523 4.340 -0.000 0.000 0.280 256 R C 0.397 176.736 176.300 0.066 0.000 0.926 256 R CA 0.191 56.309 56.100 0.030 0.000 1.127 256 R CB -0.217 30.098 30.300 0.026 0.000 0.871 256 R HN 0.673 nan 8.270 nan 0.000 0.421 257 L N 1.820 123.095 121.223 0.086 0.000 2.454 257 L HA 0.533 4.873 4.340 -0.000 0.000 0.256 257 L C -0.046 176.923 176.870 0.166 0.000 1.136 257 L CA -1.181 53.774 54.840 0.191 0.000 0.804 257 L CB 0.527 42.693 42.059 0.178 0.000 1.181 257 L HN 0.398 nan 8.230 nan 0.000 0.469 258 V N -0.612 119.419 119.914 0.195 0.000 2.472 258 V HA 0.380 4.500 4.120 -0.000 0.000 0.290 258 V C 0.016 176.097 176.094 -0.020 0.000 1.037 258 V CA -0.684 61.609 62.300 -0.010 0.000 0.908 258 V CB 1.119 32.815 31.823 -0.212 0.000 0.985 258 V HN 0.743 nan 8.190 nan 0.000 0.454 259 E N 5.877 126.062 120.200 -0.025 0.000 2.130 259 E HA 0.317 4.667 4.350 -0.000 0.000 0.284 259 E C -2.230 174.335 176.600 -0.059 0.000 1.018 259 E CA -1.442 54.954 56.400 -0.006 0.000 0.817 259 E CB 1.226 30.933 29.700 0.011 0.000 1.078 259 E HN 0.557 nan 8.360 nan 0.000 0.396 260 P HA 0.142 nan 4.420 nan 0.000 0.274 260 P C -0.615 176.654 177.300 -0.052 0.000 1.256 260 P CA -0.413 62.620 63.100 -0.112 0.000 0.795 260 P CB 0.991 32.671 31.700 -0.032 0.000 1.038 261 V N 0.392 120.256 119.914 -0.084 0.000 2.444 261 V HA 0.326 4.446 4.120 -0.000 0.000 0.294 261 V C 0.540 176.577 176.094 -0.095 0.000 1.022 261 V CA -0.387 61.874 62.300 -0.065 0.000 0.850 261 V CB 1.526 33.306 31.823 -0.072 0.000 0.992 261 V HN 0.799 nan 8.190 nan 0.000 0.426 262 T N 2.541 117.045 114.554 -0.084 0.000 2.929 262 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 262 T C -1.010 173.560 174.700 -0.215 0.000 1.014 262 T CA -0.259 61.741 62.100 -0.166 0.000 1.051 262 T CB 1.581 70.380 68.868 -0.115 0.000 1.028 262 T HN 0.731 nan 8.240 nan 0.000 0.485 263 D N 0.785 120.980 120.400 -0.342 0.000 2.596 263 D HA 0.516 5.156 4.640 -0.000 0.000 0.234 263 D C -1.661 174.340 176.300 -0.497 0.000 1.181 263 D CA -0.535 53.294 54.000 -0.285 0.000 0.856 263 D CB 1.415 42.155 40.800 -0.100 0.000 1.498 263 D HN 0.492 nan 8.370 nan 0.000 0.446 264 F N 1.963 121.992 119.950 0.131 0.000 2.445 264 F HA 0.341 4.868 4.527 0.000 0.000 0.348 264 F C 1.106 176.971 175.800 0.108 0.000 1.125 264 F CA -0.646 57.455 58.000 0.170 0.000 0.983 264 F CB 1.103 40.229 39.000 0.209 0.000 1.198 264 F HN 0.185 nan 8.300 nan 0.000 0.436 265 L N 1.504 122.860 121.223 0.221 0.000 2.013 265 L HA 0.105 4.445 4.340 -0.000 0.000 0.204 265 L C 0.040 176.948 176.870 0.065 0.000 1.081 265 L CA 0.673 55.575 54.840 0.104 0.000 0.751 265 L CB -0.319 41.764 42.059 0.041 0.000 0.901 265 L HN 0.288 nan 8.230 nan 0.000 0.440 266 L N 0.315 121.572 121.223 0.057 0.000 2.313 266 L HA 0.238 4.578 4.340 -0.000 0.000 0.283 266 L C 0.077 176.922 176.870 -0.041 0.000 1.013 266 L CA 0.270 55.102 54.840 -0.014 0.000 0.816 266 L CB 1.336 43.321 42.059 -0.123 0.000 1.236 266 L HN 0.007 nan 8.230 nan 0.000 0.419 267 D N 1.489 121.786 120.400 -0.171 0.000 2.305 267 D HA -0.047 4.593 4.640 -0.000 0.000 0.206 267 D C 1.560 177.523 176.300 -0.562 0.000 0.974 267 D CA 0.528 54.231 54.000 -0.495 0.000 0.871 267 D CB 0.269 40.892 40.800 -0.297 0.000 0.947 267 D HN 0.358 nan 8.370 nan 0.000 0.516 268 M N 0.702 120.161 119.600 -0.235 0.000 2.637 268 M HA 0.122 4.602 4.480 -0.000 0.000 0.269 268 M C -1.725 174.515 176.300 -0.099 0.000 1.154 268 M CA 0.127 55.346 55.300 -0.135 0.000 1.071 268 M CB -1.403 31.169 32.600 -0.047 0.000 1.132 268 M HN -0.307 nan 8.290 nan 0.000 0.512 269 P HA 0.018 nan 4.420 nan 0.000 0.269 269 P C -1.217 176.142 177.300 0.098 0.000 1.252 269 P CA 0.206 63.352 63.100 0.078 0.000 0.780 269 P CB -0.536 31.232 31.700 0.113 0.000 0.829 270 Y N 2.673 123.042 120.300 0.115 0.000 2.802 270 Y HA -0.087 4.463 4.550 -0.000 0.000 0.333 270 Y C 1.016 176.974 175.900 0.096 0.000 1.244 270 Y CA 1.032 59.224 58.100 0.153 0.000 1.558 270 Y CB -0.174 38.371 38.460 0.142 0.000 1.233 270 Y HN 0.441 nan 8.280 nan 0.000 0.547 271 H N 4.473 123.699 119.070 0.259 0.000 2.685 271 H HA 0.455 5.011 4.556 -0.000 0.000 0.307 271 H C -0.671 174.818 175.328 0.269 0.000 1.017 271 H CA -0.346 55.826 56.048 0.208 0.000 1.237 271 H CB 0.385 30.220 29.762 0.121 0.000 1.409 271 H HN 0.463 nan 8.280 nan 0.000 0.488 272 I N 3.021 123.772 120.570 0.303 0.000 2.474 272 I HA 0.442 4.612 4.170 -0.000 0.000 0.294 272 I C -0.133 176.108 176.117 0.206 0.000 1.005 272 I CA -0.857 60.568 61.300 0.210 0.000 1.113 272 I CB 1.907 40.051 38.000 0.241 0.000 1.289 272 I HN 0.388 nan 8.210 nan 0.000 0.436 273 R N 3.907 124.420 120.500 0.022 0.000 2.621 273 R HA 0.606 4.946 4.340 -0.000 0.000 0.292 273 R C -1.523 174.621 176.300 -0.260 0.000 0.969 273 R CA -0.305 55.766 56.100 -0.049 0.000 0.887 273 R CB 2.231 32.520 30.300 -0.019 0.000 1.180 273 R HN 0.689 nan 8.270 nan 0.000 0.450 274 S N 4.719 120.156 115.700 -0.438 0.000 2.519 274 S HA 0.533 5.003 4.470 -0.000 0.000 0.309 274 S C -0.695 173.846 174.600 -0.099 0.000 1.100 274 S CA -0.860 57.065 58.200 -0.458 0.000 1.059 274 S CB 0.730 63.260 63.200 -1.117 0.000 1.008 274 S HN 0.537 nan 8.310 nan 0.000 0.478 275 I N 3.758 124.255 120.570 -0.122 0.000 2.406 275 I HA 0.621 4.791 4.170 -0.000 0.000 0.290 275 I C -1.320 174.591 176.117 -0.343 0.000 0.999 275 I CA -0.718 60.480 61.300 -0.169 0.000 1.124 275 I CB 1.490 39.403 38.000 -0.146 0.000 1.289 275 I HN 0.518 nan 8.210 nan 0.000 0.441 276 L N 6.799 127.636 121.223 -0.644 0.000 2.272 276 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 276 L C -1.381 175.237 176.870 -0.419 0.000 1.032 276 L CA -0.308 54.039 54.840 -0.821 0.000 0.810 276 L CB 0.774 41.878 42.059 -1.592 0.000 1.205 276 L HN 0.844 nan 8.230 nan 0.000 0.422 277 H N 5.010 123.850 119.070 -0.384 0.000 2.589 277 H HA 0.522 5.078 4.556 -0.000 0.000 0.335 277 H C -0.950 174.251 175.328 -0.211 0.000 1.019 277 H CA -0.370 55.521 56.048 -0.261 0.000 1.213 277 H CB 1.233 30.882 29.762 -0.188 0.000 1.472 277 H HN 0.510 nan 8.280 nan 0.000 0.508 278 I N 8.787 129.012 120.570 -0.576 0.000 2.437 278 I HA 0.280 4.450 4.170 -0.000 0.000 0.279 278 I C -2.451 173.360 176.117 -0.509 0.000 1.028 278 I CA -1.947 59.099 61.300 -0.423 0.000 1.142 278 I CB 1.717 39.585 38.000 -0.221 0.000 1.266 278 I HN 0.445 nan 8.210 nan 0.000 0.461 279 P HA 0.156 nan 4.420 nan 0.000 0.276 279 P C -0.035 177.174 177.300 -0.153 0.000 1.252 279 P CA -0.056 62.865 63.100 -0.297 0.000 0.802 279 P CB 1.137 32.738 31.700 -0.165 0.000 1.035 280 S N -1.646 113.995 115.700 -0.098 0.000 3.614 280 S HA -0.172 4.298 4.470 -0.000 0.000 0.360 280 S C 0.674 175.240 174.600 -0.057 0.000 1.023 280 S CA 0.618 58.782 58.200 -0.060 0.000 1.114 280 S CB -2.324 60.850 63.200 -0.043 0.000 0.907 280 S HN 0.927 nan 8.310 nan 0.000 0.470 281 A N 0.611 123.388 122.820 -0.071 0.000 2.572 281 A HA 0.207 4.526 4.320 -0.000 0.000 0.256 281 A C 0.709 178.279 177.584 -0.023 0.000 1.041 281 A CA 0.708 52.714 52.037 -0.051 0.000 0.790 281 A CB 0.089 19.055 19.000 -0.056 0.000 0.947 281 A HN 0.658 nan 8.150 nan 0.000 0.518 282 E N 1.090 121.285 120.200 -0.008 0.000 2.330 282 E HA 0.458 4.808 4.350 -0.000 0.000 0.256 282 E C 0.300 176.908 176.600 0.013 0.000 1.146 282 E CA -0.975 55.426 56.400 0.001 0.000 0.945 282 E CB 0.566 30.269 29.700 0.005 0.000 1.182 282 E HN 0.575 nan 8.360 nan 0.000 0.480 283 L N 0.674 121.905 121.223 0.014 0.000 2.598 283 L HA 0.067 4.407 4.340 -0.000 0.000 0.202 283 L C 0.444 177.333 176.870 0.031 0.000 1.190 283 L CA 0.842 55.694 54.840 0.021 0.000 0.869 283 L CB -0.198 41.869 42.059 0.014 0.000 1.529 283 L HN 0.725 nan 8.230 nan 0.000 0.520 284 E N -1.319 118.901 120.200 0.033 0.000 4.586 284 E HA -0.294 4.056 4.350 -0.000 0.000 0.271 284 E C 1.151 177.786 176.600 0.058 0.000 0.767 284 E CA 1.680 58.100 56.400 0.033 0.000 1.491 284 E CB -1.242 28.469 29.700 0.018 0.000 1.758 284 E HN 0.753 nan 8.360 nan 0.000 0.398 285 D N 0.098 120.548 120.400 0.084 0.000 2.265 285 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 285 D C 0.792 177.238 176.300 0.244 0.000 0.977 285 D CA 1.227 55.325 54.000 0.163 0.000 0.871 285 D CB -0.227 40.667 40.800 0.157 0.000 0.925 285 D HN 0.232 nan 8.370 nan 0.000 0.485 286 S N -0.800 114.991 115.700 0.152 0.000 2.568 286 S HA 0.404 4.874 4.470 -0.000 0.000 0.282 286 S C 0.514 175.212 174.600 0.164 0.000 1.338 286 S CA 0.590 58.883 58.200 0.155 0.000 1.045 286 S CB 0.595 63.845 63.200 0.082 0.000 0.873 286 S HN 0.457 nan 8.310 nan 0.000 0.516 287 G N 2.399 111.315 108.800 0.193 0.000 2.315 287 G HA2 0.093 4.053 3.960 -0.000 0.000 0.296 287 G HA3 0.093 4.053 3.960 -0.000 0.000 0.296 287 G C -0.810 174.224 174.900 0.223 0.000 1.289 287 G CA -0.366 44.820 45.100 0.143 0.000 0.996 287 G HN 0.895 nan 8.290 nan 0.000 0.487 288 T N 0.570 115.205 114.554 0.134 0.000 2.869 288 T HA 0.588 4.938 4.350 -0.000 0.000 0.295 288 T C -1.031 173.774 174.700 0.174 0.000 0.987 288 T CA 0.432 62.637 62.100 0.176 0.000 1.109 288 T CB 0.988 69.913 68.868 0.095 0.000 0.932 288 T HN 0.437 nan 8.240 nan 0.000 0.518 289 Y N 0.990 121.382 120.300 0.154 0.000 2.376 289 Y HA 0.529 5.079 4.550 -0.000 0.000 0.340 289 Y C 0.604 176.656 175.900 0.253 0.000 0.965 289 Y CA -0.765 57.484 58.100 0.248 0.000 1.078 289 Y CB 2.237 40.834 38.460 0.228 0.000 1.193 289 Y HN 0.618 nan 8.280 nan 0.000 0.452 290 T N 1.822 116.618 114.554 0.403 0.000 2.900 290 T HA 0.401 4.751 4.350 -0.000 0.000 0.295 290 T C -1.549 173.176 174.700 0.042 0.000 1.044 290 T CA -0.630 61.592 62.100 0.204 0.000 0.995 290 T CB 1.548 70.480 68.868 0.106 0.000 1.072 290 T HN 0.699 nan 8.240 nan 0.000 0.473 291 c N 3.901 122.358 118.600 -0.238 0.000 2.344 291 c HA 0.667 5.237 4.570 -0.000 0.000 0.326 291 c C -0.536 173.386 174.090 -0.280 0.000 1.201 291 c CA -0.810 55.133 56.329 -0.642 0.000 1.410 291 c CB -0.612 41.285 42.510 -1.021 0.000 2.070 291 c HN 0.848 nan 8.230 nan 0.000 0.445 292 N N 4.343 122.921 118.700 -0.203 0.000 2.408 292 N HA 0.621 5.361 4.740 -0.000 0.000 0.280 292 N C -1.213 174.233 175.510 -0.107 0.000 1.002 292 N CA -0.075 52.911 53.050 -0.107 0.000 0.907 292 N CB 1.822 40.273 38.487 -0.061 0.000 1.161 292 N HN 0.545 nan 8.380 nan 0.000 0.488 293 V N 2.493 122.339 119.914 -0.113 0.000 2.487 293 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 293 V C -0.045 175.953 176.094 -0.159 0.000 1.028 293 V CA -0.675 61.514 62.300 -0.185 0.000 0.860 293 V CB 1.583 33.252 31.823 -0.257 0.000 0.991 293 V HN 0.836 nan 8.190 nan 0.000 0.427 294 T N 0.934 115.383 114.554 -0.175 0.000 2.912 294 T HA 0.791 5.141 4.350 -0.000 0.000 0.299 294 T C -0.934 173.677 174.700 -0.150 0.000 1.052 294 T CA -0.902 61.126 62.100 -0.120 0.000 0.996 294 T CB 2.156 70.977 68.868 -0.078 0.000 1.070 294 T HN 0.728 nan 8.240 nan 0.000 0.465 295 E N 0.759 120.889 120.200 -0.116 0.000 2.151 295 E HA 0.566 4.916 4.350 -0.000 0.000 0.275 295 E C 0.572 177.100 176.600 -0.119 0.000 0.936 295 E CA -0.898 55.421 56.400 -0.136 0.000 0.777 295 E CB 1.785 31.405 29.700 -0.134 0.000 1.108 295 E HN 0.421 nan 8.360 nan 0.000 0.401 296 S N 2.449 118.074 115.700 -0.125 0.000 2.522 296 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 296 S C 1.281 175.808 174.600 -0.122 0.000 0.986 296 S CA 0.516 58.649 58.200 -0.112 0.000 0.929 296 S CB -0.154 62.979 63.200 -0.112 0.000 0.769 296 S HN 0.457 nan 8.310 nan 0.000 0.529 297 V N 1.752 121.581 119.914 -0.141 0.000 2.453 297 V HA 0.001 4.121 4.120 -0.000 0.000 0.247 297 V C 1.237 177.251 176.094 -0.133 0.000 1.048 297 V CA 1.667 63.885 62.300 -0.137 0.000 1.049 297 V CB -0.514 31.226 31.823 -0.137 0.000 0.672 297 V HN 0.487 nan 8.190 nan 0.000 0.457 298 N N -1.916 116.677 118.700 -0.177 0.000 2.143 298 N HA 0.160 4.900 4.740 -0.000 0.000 0.229 298 N C -0.339 175.075 175.510 -0.159 0.000 1.294 298 N CA -0.008 52.916 53.050 -0.210 0.000 0.883 298 N CB 0.553 38.810 38.487 -0.383 0.000 1.148 298 N HN 0.207 nan 8.380 nan 0.000 0.511 299 D N 0.561 120.898 120.400 -0.106 0.000 2.699 299 D HA -0.213 4.427 4.640 -0.000 0.000 0.239 299 D C -0.762 175.588 176.300 0.082 0.000 1.136 299 D CA 0.952 54.937 54.000 -0.025 0.000 0.668 299 D CB -1.282 39.511 40.800 -0.012 0.000 1.060 299 D HN 0.552 nan 8.370 nan 0.000 0.429 300 H N 0.148 119.184 119.070 -0.056 0.000 2.505 300 H HA 0.457 5.013 4.556 -0.000 0.000 0.351 300 H C 0.562 175.850 175.328 -0.066 0.000 1.151 300 H CA -0.483 55.533 56.048 -0.053 0.000 1.339 300 H CB 1.176 30.908 29.762 -0.051 0.000 1.483 300 H HN 0.062 nan 8.280 nan 0.000 0.558 301 Q N 1.949 121.774 119.800 0.041 0.000 2.456 301 Q HA 0.262 4.602 4.340 -0.000 0.000 0.284 301 Q C -1.862 174.113 176.000 -0.041 0.000 1.061 301 Q CA -0.727 55.066 55.803 -0.017 0.000 0.799 301 Q CB 3.079 31.804 28.738 -0.022 0.000 1.445 301 Q HN 0.752 nan 8.270 nan 0.000 0.411 302 D N 0.552 120.923 120.400 -0.049 0.000 2.706 302 D HA 0.254 4.894 4.640 -0.000 0.000 0.227 302 D C -1.785 174.484 176.300 -0.051 0.000 1.233 302 D CA -0.068 53.903 54.000 -0.048 0.000 0.768 302 D CB 1.489 42.261 40.800 -0.046 0.000 1.490 302 D HN 0.656 nan 8.370 nan 0.000 0.458 303 E N 1.137 121.312 120.200 -0.041 0.000 2.366 303 E HA 0.677 5.027 4.350 -0.000 0.000 0.278 303 E C -1.200 175.385 176.600 -0.025 0.000 0.923 303 E CA -1.028 55.347 56.400 -0.043 0.000 0.761 303 E CB 2.501 32.179 29.700 -0.036 0.000 1.231 303 E HN -0.015 nan 8.360 nan 0.000 0.443 304 K N 0.757 121.142 120.400 -0.025 0.000 2.468 304 K HA 0.724 5.044 4.320 -0.000 0.000 0.252 304 K C -1.311 175.308 176.600 0.032 0.000 0.932 304 K CA -0.733 55.557 56.287 0.005 0.000 0.794 304 K CB 2.235 34.741 32.500 0.009 0.000 1.241 304 K HN 0.706 nan 8.250 nan 0.000 0.428 305 A N 3.294 126.148 122.820 0.056 0.000 2.356 305 A HA 0.883 5.202 4.320 -0.000 0.000 0.323 305 A C -0.509 177.141 177.584 0.110 0.000 1.119 305 A CA -0.689 51.407 52.037 0.098 0.000 0.790 305 A CB 0.868 19.918 19.000 0.083 0.000 1.273 305 A HN 0.632 nan 8.150 nan 0.000 0.452 306 I N -0.939 119.725 120.570 0.156 0.000 2.913 306 I HA 0.503 4.673 4.170 -0.000 0.000 0.302 306 I C -1.629 174.584 176.117 0.160 0.000 1.246 306 I CA -0.927 60.449 61.300 0.127 0.000 1.010 306 I CB 1.724 39.786 38.000 0.104 0.000 1.259 306 I HN 0.556 nan 8.210 nan 0.000 0.434 307 N N 4.136 122.903 118.700 0.111 0.000 2.400 307 N HA 0.633 5.373 4.740 -0.000 0.000 0.288 307 N C -1.202 174.351 175.510 0.073 0.000 1.024 307 N CA -0.427 52.699 53.050 0.126 0.000 0.894 307 N CB 2.514 41.056 38.487 0.091 0.000 1.173 307 N HN 0.576 nan 8.380 nan 0.000 0.487 308 I N 0.986 121.611 120.570 0.092 0.000 2.509 308 I HA 0.194 4.364 4.170 -0.000 0.000 0.293 308 I C 0.178 176.327 176.117 0.053 0.000 1.020 308 I CA -0.553 60.740 61.300 -0.012 0.000 1.088 308 I CB 2.259 40.116 38.000 -0.238 0.000 1.267 308 I HN 0.323 nan 8.210 nan 0.000 0.430 309 T N 5.779 120.344 114.554 0.018 0.000 2.841 309 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 309 T C -0.819 173.888 174.700 0.012 0.000 0.991 309 T CA -0.476 61.642 62.100 0.031 0.000 0.966 309 T CB 1.080 69.963 68.868 0.026 0.000 0.962 309 T HN 0.204 nan 8.240 nan 0.000 0.438 310 V N 5.674 125.601 119.914 0.022 0.000 2.539 310 V HA 0.713 4.832 4.120 -0.000 0.000 0.292 310 V C 0.535 176.634 176.094 0.008 0.000 1.045 310 V CA -0.604 61.701 62.300 0.008 0.000 0.945 310 V CB 1.297 33.129 31.823 0.015 0.000 0.993 310 V HN 0.924 nan 8.190 nan 0.000 0.464 311 V N 1.267 121.181 119.914 0.000 0.000 3.046 311 V HA 0.742 4.862 4.120 -0.000 0.000 0.316 311 V C -0.368 175.726 176.094 -0.001 0.000 1.104 311 V CA -0.694 61.607 62.300 0.001 0.000 1.006 311 V CB 1.874 33.696 31.823 -0.001 0.000 1.058 311 V HN 0.936 nan 8.190 nan 0.000 0.440 312 E N 0.000 120.200 120.200 -0.000 0.000 2.725 312 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 312 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 312 E CB 0.000 29.700 29.700 0.000 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440