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 2c7z_1_A DATA FIRST_RESID 39 DATA SEQUENCE SAAYQRTSLY GDDVVIVAAH RTPLCKSKRG NFKDTYPDDL LAPVLRALIE DATA SEQUENCE KTNLNPSEVG DIVVGTVLAP GSQRASECRM AAFYAGFPET VAVRTVNRQc DATA SEQUENCE SSGLQAVADV AAAIKAGFYD IGIGAGLESM TTNPMAWEXX XXXXXKKFAQ DATA SEQUENCE AQNcLLPMGV TSENVAQRFG VSRQEQDQAA VDSHRKAAAA TAAGKFKDEI DATA SEQUENCE IPVKTKLVDP KTGDEKPITV SVDDGIRPTT TLASLGKLKP VFKKDGTTTA DATA SEQUENCE GNSSQVSDGA GAVLLMKRSV AMQKGLPVLG VFRTFAAVGV DPAIMGIGPA DATA SEQUENCE VAIPAAVKAA GLELDDIDLF EINEAFASQF VYCRNKLGLD PEKINVNGGA DATA SEQUENCE MAIGHPLGAT GARCVATLLH EMKRRGKDCR FGVVSMCIGT GMGAAAVFER DATA SEQUENCE GDG 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.574 174.600 -0.044 0.000 1.055 39 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 39 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 40 A N 0.610 123.394 122.820 -0.060 0.000 2.355 40 A HA 0.952 5.284 4.320 0.021 0.000 0.324 40 A C 1.016 178.557 177.584 -0.073 0.000 1.117 40 A CA -0.466 51.507 52.037 -0.106 0.000 0.785 40 A CB 1.088 19.997 19.000 -0.151 0.000 1.254 40 A HN 1.897 nan 8.150 nan 0.000 0.453 41 A N 0.808 123.574 122.820 -0.089 0.000 1.969 41 A HA 0.381 4.713 4.320 0.021 0.000 0.218 41 A C 0.540 178.211 177.584 0.144 0.000 1.169 41 A CA 1.986 54.046 52.037 0.038 0.000 0.635 41 A CB -0.471 18.596 19.000 0.110 0.000 0.810 41 A HN 1.794 nan 8.150 nan 0.000 0.445 42 Y N -4.281 116.014 120.300 -0.008 0.000 2.677 42 Y HA 0.688 5.250 4.550 0.021 0.000 0.334 42 Y C -1.012 174.877 175.900 -0.018 0.000 1.196 42 Y CA -1.347 56.746 58.100 -0.010 0.000 1.059 42 Y CB 0.566 39.023 38.460 -0.004 0.000 1.315 42 Y HN 0.092 nan 8.280 nan 0.000 0.455 43 Q N 2.114 121.992 119.800 0.129 0.000 2.345 43 Q HA 0.461 4.814 4.340 0.021 0.000 0.275 43 Q C -1.689 174.379 176.000 0.114 0.000 1.063 43 Q CA -1.213 54.606 55.803 0.026 0.000 0.819 43 Q CB 2.337 31.052 28.738 -0.038 0.000 1.356 43 Q HN 0.823 nan 8.270 nan 0.000 0.418 44 R N 2.339 122.887 120.500 0.079 0.000 2.343 44 R HA 0.475 4.827 4.340 0.021 0.000 0.320 44 R C -1.635 174.666 176.300 0.002 0.000 0.956 44 R CA -0.035 56.111 56.100 0.076 0.000 0.836 44 R CB 1.438 31.826 30.300 0.147 0.000 1.151 44 R HN 0.693 nan 8.270 nan 0.000 0.450 45 T N 2.426 116.967 114.554 -0.020 0.000 2.792 45 T HA 0.328 4.690 4.350 0.021 0.000 0.280 45 T C -0.586 174.053 174.700 -0.102 0.000 0.990 45 T CA -0.430 61.625 62.100 -0.074 0.000 0.960 45 T CB 1.459 70.271 68.868 -0.093 0.000 0.939 45 T HN 0.415 nan 8.240 nan 0.000 0.439 46 S N 3.250 118.861 115.700 -0.149 0.000 2.433 46 S HA 0.528 5.010 4.470 0.021 0.000 0.310 46 S C -0.344 173.806 174.600 -0.750 0.000 1.097 46 S CA -0.749 57.196 58.200 -0.424 0.000 1.103 46 S CB 0.282 63.231 63.200 -0.417 0.000 0.992 46 S HN 0.482 nan 8.310 nan 0.000 0.469 47 L N 3.889 124.717 121.223 -0.658 0.000 2.287 47 L HA 0.451 4.803 4.340 0.021 0.000 0.287 47 L C -0.330 176.202 176.870 -0.563 0.000 1.022 47 L CA -0.513 54.010 54.840 -0.528 0.000 0.814 47 L CB 0.735 42.638 42.059 -0.259 0.000 1.217 47 L HN 0.774 nan 8.230 nan 0.000 0.420 48 Y N 1.451 121.667 120.300 -0.141 0.000 2.458 48 Y HA 0.289 4.852 4.550 0.021 0.000 0.254 48 Y C 1.738 177.589 175.900 -0.080 0.000 1.120 48 Y CA 0.318 58.330 58.100 -0.146 0.000 1.282 48 Y CB 0.562 38.895 38.460 -0.211 0.000 1.109 48 Y HN 0.883 nan 8.280 nan 0.000 0.526 49 G N 1.156 109.987 108.800 0.051 0.000 2.536 49 G HA2 -0.323 3.650 3.960 0.021 0.000 0.280 49 G HA3 -0.323 3.650 3.960 0.021 0.000 0.280 49 G C 0.366 175.313 174.900 0.079 0.000 1.152 49 G CA 0.585 45.710 45.100 0.042 0.000 0.970 49 G HN 0.342 nan 8.290 nan 0.000 0.549 50 D N 0.192 120.631 120.400 0.064 0.000 2.503 50 D HA 0.191 4.843 4.640 0.021 0.000 0.218 50 D C 1.257 177.593 176.300 0.058 0.000 1.183 50 D CA 0.286 54.328 54.000 0.069 0.000 0.827 50 D CB 0.492 41.322 40.800 0.052 0.000 1.034 50 D HN 0.276 nan 8.370 nan 0.000 0.510 51 D N 0.313 120.744 120.400 0.053 0.000 2.103 51 D HA -0.058 4.595 4.640 0.021 0.000 0.199 51 D C 0.564 176.882 176.300 0.030 0.000 0.978 51 D CA 0.813 54.832 54.000 0.032 0.000 0.829 51 D CB 0.619 41.430 40.800 0.018 0.000 0.981 51 D HN -0.084 nan 8.370 nan 0.000 0.464 52 V N 2.423 122.358 119.914 0.035 0.000 2.368 52 V HA 0.278 4.410 4.120 0.021 0.000 0.266 52 V C 0.326 176.455 176.094 0.058 0.000 1.045 52 V CA -0.659 61.645 62.300 0.007 0.000 0.899 52 V CB 0.908 32.661 31.823 -0.116 0.000 1.006 52 V HN 0.053 nan 8.190 nan 0.000 0.470 53 V N 3.683 123.630 119.914 0.056 0.000 2.769 53 V HA 0.709 4.841 4.120 0.021 0.000 0.312 53 V C -0.416 175.715 176.094 0.062 0.000 1.058 53 V CA -0.902 61.438 62.300 0.067 0.000 0.952 53 V CB 2.061 33.910 31.823 0.044 0.000 1.019 53 V HN 0.606 nan 8.190 nan 0.000 0.445 54 I N 3.100 123.698 120.570 0.046 0.000 2.354 54 I HA 0.432 4.615 4.170 0.021 0.000 0.292 54 I C 0.823 176.924 176.117 -0.027 0.000 0.989 54 I CA -0.608 60.695 61.300 0.005 0.000 1.188 54 I CB 1.988 39.965 38.000 -0.038 0.000 1.342 54 I HN 0.704 nan 8.210 nan 0.000 0.457 55 V N 2.425 122.327 119.914 -0.019 0.000 3.523 55 V HA 0.613 4.746 4.120 0.021 0.000 0.255 55 V C 0.600 176.674 176.094 -0.033 0.000 1.226 55 V CA 0.199 62.489 62.300 -0.017 0.000 1.092 55 V CB 0.197 32.028 31.823 0.013 0.000 0.817 55 V HN 0.688 nan 8.190 nan 0.000 0.458 56 A N -0.127 122.664 122.820 -0.048 0.000 2.547 56 A HA 0.945 5.277 4.320 0.021 0.000 0.297 56 A C -0.759 176.739 177.584 -0.142 0.000 1.056 56 A CA 0.065 52.053 52.037 -0.081 0.000 0.688 56 A CB 1.665 20.689 19.000 0.040 0.000 1.282 56 A HN 1.534 nan 8.150 nan 0.000 0.400 57 A N 2.540 125.187 122.820 -0.288 0.000 2.442 57 A HA 0.760 5.093 4.320 0.021 0.000 0.284 57 A C -1.145 176.276 177.584 -0.272 0.000 1.058 57 A CA -0.407 51.498 52.037 -0.221 0.000 0.738 57 A CB 0.845 19.700 19.000 -0.242 0.000 1.242 57 A HN 0.882 nan 8.150 nan 0.000 0.421 58 H N 0.927 120.046 119.070 0.082 0.000 2.949 58 H HA 0.752 5.320 4.556 0.021 0.000 0.356 58 H C -0.254 175.084 175.328 0.017 0.000 1.212 58 H CA -0.389 55.694 56.048 0.059 0.000 1.136 58 H CB 2.308 32.094 29.762 0.041 0.000 1.869 58 H HN 0.931 nan 8.280 nan 0.000 0.556 59 R N -0.972 119.623 120.500 0.158 0.000 2.739 59 R HA 0.471 4.823 4.340 0.021 0.000 0.271 59 R C -0.677 175.642 176.300 0.032 0.000 1.010 59 R CA -0.890 55.245 56.100 0.057 0.000 0.897 59 R CB 1.084 31.391 30.300 0.012 0.000 1.236 59 R HN 0.623 nan 8.270 nan 0.000 0.466 60 T N -1.064 113.499 114.554 0.015 0.000 2.788 60 T HA 0.424 4.787 4.350 0.021 0.000 0.287 60 T C -2.148 172.588 174.700 0.060 0.000 1.007 60 T CA -1.556 60.569 62.100 0.041 0.000 1.005 60 T CB 0.806 69.682 68.868 0.013 0.000 1.012 60 T HN 0.379 nan 8.240 nan 0.000 0.530 61 P HA 0.297 nan 4.420 nan 0.000 0.271 61 P C -0.739 176.648 177.300 0.145 0.000 1.233 61 P CA -0.469 62.660 63.100 0.048 0.000 0.789 61 P CB 0.305 32.012 31.700 0.011 0.000 0.951 62 L N 0.926 122.161 121.223 0.021 0.000 2.307 62 L HA 0.489 4.841 4.340 0.021 0.000 0.284 62 L C -0.481 176.381 176.870 -0.013 0.000 1.023 62 L CA -0.577 54.301 54.840 0.063 0.000 0.810 62 L CB 1.272 43.326 42.059 -0.008 0.000 1.231 62 L HN 0.326 nan 8.230 nan 0.000 0.423 63 C N 2.006 121.324 119.300 0.029 0.000 2.507 63 C HA 0.347 4.820 4.460 0.021 0.000 0.319 63 C C 0.375 175.360 174.990 -0.007 0.000 1.208 63 C CA -1.201 57.753 59.018 -0.105 0.000 1.619 63 C CB 1.776 29.279 27.740 -0.396 0.000 2.230 63 C HN 0.716 nan 8.230 nan 0.000 0.492 64 K N 1.336 121.718 120.400 -0.031 0.000 2.484 64 K HA 0.059 4.391 4.320 0.021 0.000 0.280 64 K C 1.110 177.720 176.600 0.017 0.000 1.013 64 K CA 0.188 56.474 56.287 -0.001 0.000 1.029 64 K CB 0.522 33.018 32.500 -0.006 0.000 0.902 64 K HN 0.774 nan 8.250 nan 0.000 0.481 65 S N 2.600 118.320 115.700 0.034 0.000 2.402 65 S HA -0.108 4.374 4.470 0.021 0.000 0.229 65 S C 0.463 175.091 174.600 0.046 0.000 1.021 65 S CA 0.956 59.186 58.200 0.049 0.000 0.974 65 S CB 0.013 63.243 63.200 0.050 0.000 0.800 65 S HN 0.481 nan 8.310 nan 0.000 0.484 66 K N 1.357 121.781 120.400 0.040 0.000 2.220 66 K HA 0.183 4.516 4.320 0.021 0.000 0.283 66 K C 0.054 176.663 176.600 0.015 0.000 1.098 66 K CA -0.078 56.231 56.287 0.036 0.000 0.928 66 K CB -0.099 32.427 32.500 0.043 0.000 1.214 66 K HN 0.097 nan 8.250 nan 0.000 0.442 67 R N 0.764 121.270 120.500 0.010 0.000 3.977 67 R HA -0.198 4.154 4.340 0.021 0.000 0.428 67 R C 0.811 177.099 176.300 -0.021 0.000 1.079 67 R CA 0.789 56.886 56.100 -0.005 0.000 1.269 67 R CB -2.210 28.085 30.300 -0.007 0.000 1.856 67 R HN 0.788 nan 8.270 nan 0.000 0.551 68 G N 0.408 109.194 108.800 -0.023 0.000 2.744 68 G HA2 -0.035 3.937 3.960 0.021 0.000 0.257 68 G HA3 -0.035 3.937 3.960 0.021 0.000 0.257 68 G C 0.755 175.596 174.900 -0.098 0.000 1.244 68 G CA -0.013 45.050 45.100 -0.061 0.000 0.916 68 G HN 0.153 nan 8.290 nan 0.000 0.564 69 N N -0.798 117.781 118.700 -0.201 0.000 2.519 69 N HA -0.050 4.702 4.740 0.021 0.000 0.186 69 N C 1.241 176.592 175.510 -0.264 0.000 1.062 69 N CA 0.654 53.540 53.050 -0.272 0.000 0.910 69 N CB -0.103 38.168 38.487 -0.360 0.000 0.958 69 N HN 0.512 nan 8.380 nan 0.000 0.445 70 F N 0.708 120.626 119.950 -0.053 0.000 2.639 70 F HA 0.141 4.681 4.527 0.021 0.000 0.300 70 F C 1.697 177.445 175.800 -0.086 0.000 1.109 70 F CA -0.557 57.402 58.000 -0.069 0.000 1.335 70 F CB 0.324 39.289 39.000 -0.059 0.000 1.014 70 F HN 0.027 nan 8.300 nan 0.000 0.537 71 K N -0.502 119.937 120.400 0.065 0.000 2.360 71 K HA -0.120 4.213 4.320 0.021 0.000 0.201 71 K C 0.210 176.779 176.600 -0.052 0.000 1.046 71 K CA 1.543 57.836 56.287 0.010 0.000 0.945 71 K CB -0.057 32.440 32.500 -0.004 0.000 0.750 71 K HN 0.184 nan 8.250 nan 0.000 0.464 72 D N 0.816 121.168 120.400 -0.079 0.000 2.513 72 D HA 0.057 4.710 4.640 0.021 0.000 0.222 72 D C -0.559 175.537 176.300 -0.341 0.000 1.210 72 D CA 0.050 53.930 54.000 -0.200 0.000 0.825 72 D CB 1.070 41.797 40.800 -0.121 0.000 1.037 72 D HN 0.091 nan 8.370 nan 0.000 0.506 73 T N 1.033 115.447 114.554 -0.234 0.000 2.767 73 T HA 0.299 4.662 4.350 0.021 0.000 0.284 73 T C -0.086 174.428 174.700 -0.310 0.000 0.973 73 T CA -0.454 61.491 62.100 -0.258 0.000 0.996 73 T CB 0.911 69.721 68.868 -0.096 0.000 0.927 73 T HN -0.122 nan 8.240 nan 0.000 0.456 74 Y N 2.991 123.256 120.300 -0.059 0.000 2.314 74 Y HA 0.244 4.807 4.550 0.021 0.000 0.334 74 Y C -1.356 174.480 175.900 -0.106 0.000 1.266 74 Y CA -2.154 55.907 58.100 -0.065 0.000 1.391 74 Y CB -0.077 38.349 38.460 -0.056 0.000 1.306 74 Y HN 0.461 nan 8.280 nan 0.000 0.558 75 P HA -0.200 nan 4.420 nan 0.000 0.216 75 P C 1.015 178.283 177.300 -0.054 0.000 1.153 75 P CA 2.197 65.285 63.100 -0.020 0.000 0.858 75 P CB 0.151 31.850 31.700 -0.000 0.000 0.789 76 D N -1.073 119.309 120.400 -0.029 0.000 2.219 76 D HA -0.174 4.479 4.640 0.021 0.000 0.205 76 D C 0.987 177.246 176.300 -0.068 0.000 0.970 76 D CA 0.982 54.952 54.000 -0.050 0.000 0.851 76 D CB -0.849 39.922 40.800 -0.047 0.000 0.943 76 D HN 0.143 nan 8.370 nan 0.000 0.488 77 D N 0.197 120.552 120.400 -0.076 0.000 2.347 77 D HA 0.054 4.707 4.640 0.021 0.000 0.215 77 D C 2.166 178.367 176.300 -0.164 0.000 0.976 77 D CA 0.151 54.090 54.000 -0.101 0.000 0.884 77 D CB 0.362 41.116 40.800 -0.078 0.000 0.915 77 D HN 0.360 nan 8.370 nan 0.000 0.526 78 L N -0.404 120.694 121.223 -0.208 0.000 2.200 78 L HA 0.005 4.357 4.340 0.021 0.000 0.200 78 L C 2.104 178.879 176.870 -0.158 0.000 1.072 78 L CA 0.220 54.890 54.840 -0.283 0.000 0.787 78 L CB -0.105 41.726 42.059 -0.380 0.000 0.957 78 L HN 0.025 nan 8.230 nan 0.000 0.459 79 L N 0.379 121.537 121.223 -0.108 0.000 2.179 79 L HA 0.047 4.399 4.340 0.021 0.000 0.208 79 L C 2.556 179.411 176.870 -0.025 0.000 1.096 79 L CA 1.681 56.483 54.840 -0.064 0.000 0.779 79 L CB -0.623 41.398 42.059 -0.063 0.000 0.922 79 L HN 0.117 nan 8.230 nan 0.000 0.443 80 A N 0.894 123.705 122.820 -0.014 0.000 1.865 80 A HA -0.089 4.244 4.320 0.021 0.000 0.217 80 A C -0.064 177.542 177.584 0.037 0.000 1.191 80 A CA 1.879 53.939 52.037 0.039 0.000 0.623 80 A CB -2.149 16.886 19.000 0.058 0.000 0.826 80 A HN 0.476 nan 8.150 nan 0.000 0.444 81 P HA -0.067 nan 4.420 nan 0.000 0.220 81 P C 1.507 178.804 177.300 -0.004 0.000 1.148 81 P CA 1.197 64.292 63.100 -0.007 0.000 0.803 81 P CB -0.189 31.494 31.700 -0.029 0.000 0.782 82 V N 0.067 119.983 119.914 0.005 0.000 2.379 82 V HA -0.171 3.962 4.120 0.021 0.000 0.245 82 V C 2.716 178.855 176.094 0.075 0.000 1.044 82 V CA 1.378 63.696 62.300 0.030 0.000 1.036 82 V CB -1.178 30.661 31.823 0.028 0.000 0.664 82 V HN 0.005 nan 8.190 nan 0.000 0.453 83 L N -0.244 121.035 121.223 0.094 0.000 2.083 83 L HA -0.164 4.189 4.340 0.021 0.000 0.209 83 L C 2.727 179.728 176.870 0.219 0.000 1.083 83 L CA 1.439 56.392 54.840 0.189 0.000 0.752 83 L CB -0.550 41.652 42.059 0.238 0.000 0.899 83 L HN 0.256 nan 8.230 nan 0.000 0.433 84 R N 0.754 121.327 120.500 0.123 0.000 2.075 84 R HA -0.092 4.261 4.340 0.021 0.000 0.232 84 R C 2.246 178.557 176.300 0.017 0.000 1.126 84 R CA 1.591 57.714 56.100 0.038 0.000 0.963 84 R CB -0.693 29.612 30.300 0.008 0.000 0.858 84 R HN 0.290 nan 8.270 nan 0.000 0.435 85 A N 0.679 123.505 122.820 0.011 0.000 1.908 85 A HA -0.140 4.193 4.320 0.021 0.000 0.218 85 A C 2.219 179.849 177.584 0.077 0.000 1.181 85 A CA 1.680 53.704 52.037 -0.022 0.000 0.627 85 A CB -0.686 18.227 19.000 -0.144 0.000 0.818 85 A HN 0.352 nan 8.150 nan 0.000 0.445 86 L N -0.539 120.770 121.223 0.143 0.000 1.970 86 L HA -0.206 4.147 4.340 0.021 0.000 0.212 86 L C 2.497 179.430 176.870 0.105 0.000 1.071 86 L CA 1.028 55.966 54.840 0.163 0.000 0.751 86 L CB -0.733 41.424 42.059 0.164 0.000 0.889 86 L HN 0.278 nan 8.230 nan 0.000 0.432 87 I N 0.378 120.993 120.570 0.075 0.000 2.118 87 I HA -0.292 3.890 4.170 0.021 0.000 0.241 87 I C 2.555 178.668 176.117 -0.006 0.000 1.070 87 I CA 1.679 62.983 61.300 0.006 0.000 1.327 87 I CB -1.157 36.783 38.000 -0.099 0.000 1.034 87 I HN 0.349 nan 8.210 nan 0.000 0.405 88 E N 0.475 120.669 120.200 -0.010 0.000 2.085 88 E HA -0.251 4.111 4.350 0.021 0.000 0.194 88 E C 2.065 178.671 176.600 0.011 0.000 0.994 88 E CA 1.278 57.671 56.400 -0.012 0.000 0.801 88 E CB -0.080 29.606 29.700 -0.023 0.000 0.743 88 E HN 0.274 nan 8.360 nan 0.000 0.453 89 K N -0.250 120.174 120.400 0.041 0.000 2.280 89 K HA -0.085 4.247 4.320 0.021 0.000 0.202 89 K C 1.921 178.552 176.600 0.052 0.000 1.047 89 K CA 1.600 57.927 56.287 0.067 0.000 0.942 89 K CB -0.063 32.521 32.500 0.141 0.000 0.739 89 K HN 0.259 nan 8.250 nan 0.000 0.457 90 T N -3.565 111.015 114.554 0.042 0.000 3.040 90 T HA 0.149 4.512 4.350 0.021 0.000 0.266 90 T C 0.153 174.863 174.700 0.017 0.000 1.005 90 T CA -0.473 61.648 62.100 0.033 0.000 0.906 90 T CB -0.113 68.781 68.868 0.042 0.000 1.082 90 T HN 0.131 nan 8.240 nan 0.000 0.531 91 N N 0.952 119.656 118.700 0.006 0.000 2.721 91 N HA -0.127 4.626 4.740 0.021 0.000 0.249 91 N C -0.770 174.733 175.510 -0.013 0.000 1.072 91 N CA 0.225 53.270 53.050 -0.008 0.000 0.710 91 N CB -1.036 37.448 38.487 -0.004 0.000 0.993 91 N HN 0.396 nan 8.380 nan 0.000 0.547 92 L N 1.392 122.607 121.223 -0.014 0.000 2.312 92 L HA 0.266 4.618 4.340 0.021 0.000 0.281 92 L C 0.737 177.580 176.870 -0.046 0.000 1.070 92 L CA -0.244 54.589 54.840 -0.012 0.000 0.805 92 L CB 1.010 43.077 42.059 0.014 0.000 1.174 92 L HN 0.087 nan 8.230 nan 0.000 0.434 93 N N 5.194 123.872 118.700 -0.036 0.000 2.438 93 N HA 0.090 4.842 4.740 0.021 0.000 0.267 93 N C -1.757 173.713 175.510 -0.066 0.000 1.222 93 N CA -1.025 51.990 53.050 -0.057 0.000 0.930 93 N CB 0.984 39.453 38.487 -0.030 0.000 1.083 93 N HN 0.453 nan 8.380 nan 0.000 0.476 94 P HA -0.199 nan 4.420 nan 0.000 0.218 94 P C 1.044 178.368 177.300 0.041 0.000 1.146 94 P CA 1.075 64.031 63.100 -0.239 0.000 0.813 94 P CB 0.128 31.428 31.700 -0.666 0.000 0.778 95 S N -1.081 114.628 115.700 0.016 0.000 2.474 95 S HA -0.105 4.377 4.470 0.021 0.000 0.235 95 S C 1.727 176.362 174.600 0.059 0.000 0.997 95 S CA 0.771 59.005 58.200 0.057 0.000 0.949 95 S CB -0.876 62.342 63.200 0.029 0.000 0.766 95 S HN 0.250 nan 8.310 nan 0.000 0.517 96 E N 0.764 120.996 120.200 0.054 0.000 2.358 96 E HA 0.091 4.454 4.350 0.021 0.000 0.195 96 E C -0.249 176.389 176.600 0.062 0.000 1.010 96 E CA 0.116 56.548 56.400 0.053 0.000 0.856 96 E CB 0.107 29.834 29.700 0.046 0.000 0.795 96 E HN 0.343 nan 8.360 nan 0.000 0.504 97 V N 1.253 121.223 119.914 0.092 0.000 2.521 97 V HA 0.012 4.144 4.120 0.021 0.000 0.286 97 V C 1.387 177.446 176.094 -0.058 0.000 1.034 97 V CA 0.657 62.995 62.300 0.063 0.000 1.045 97 V CB 1.281 33.216 31.823 0.186 0.000 0.974 97 V HN 0.251 nan 8.190 nan 0.000 0.480 98 G N 3.239 111.909 108.800 -0.216 0.000 2.683 98 G HA2 0.110 4.083 3.960 0.021 0.000 0.213 98 G HA3 0.110 4.083 3.960 0.021 0.000 0.213 98 G C 0.118 174.618 174.900 -0.665 0.000 1.142 98 G CA 0.390 45.219 45.100 -0.453 0.000 0.793 98 G HN 0.699 nan 8.290 nan 0.000 0.534 99 D N -1.248 118.802 120.400 -0.582 0.000 2.747 99 D HA 0.255 4.907 4.640 0.021 0.000 0.218 99 D C -1.410 174.729 176.300 -0.268 0.000 1.230 99 D CA -0.544 53.193 54.000 -0.438 0.000 0.774 99 D CB 1.096 41.548 40.800 -0.579 0.000 1.667 99 D HN -0.046 nan 8.370 nan 0.000 0.499 100 I N 2.557 123.000 120.570 -0.212 0.000 2.418 100 I HA 0.467 4.650 4.170 0.021 0.000 0.287 100 I C -0.528 175.517 176.117 -0.119 0.000 1.008 100 I CA -1.015 60.170 61.300 -0.191 0.000 1.104 100 I CB 1.964 39.779 38.000 -0.307 0.000 1.264 100 I HN 0.089 nan 8.210 nan 0.000 0.438 101 V N 7.016 126.889 119.914 -0.068 0.000 2.448 101 V HA 0.455 4.587 4.120 0.021 0.000 0.295 101 V C -0.149 175.923 176.094 -0.037 0.000 1.025 101 V CA -0.716 61.563 62.300 -0.035 0.000 0.859 101 V CB 1.995 33.823 31.823 0.008 0.000 0.988 101 V HN 0.399 nan 8.190 nan 0.000 0.431 102 V N 3.447 123.338 119.914 -0.040 0.000 2.409 102 V HA 0.659 4.791 4.120 0.021 0.000 0.291 102 V C 0.762 176.846 176.094 -0.017 0.000 1.020 102 V CA -0.475 61.803 62.300 -0.037 0.000 0.848 102 V CB 1.794 33.582 31.823 -0.060 0.000 0.990 102 V HN 0.959 nan 8.190 nan 0.000 0.430 103 G N 2.029 110.826 108.800 -0.005 0.000 2.355 103 G HA2 0.523 4.496 3.960 0.021 0.000 0.276 103 G HA3 0.523 4.496 3.960 0.021 0.000 0.276 103 G C -0.202 174.696 174.900 -0.004 0.000 1.198 103 G CA -0.064 45.040 45.100 0.007 0.000 0.876 103 G HN 0.754 nan 8.290 nan 0.000 0.478 104 T N 1.111 115.663 114.554 -0.003 0.000 3.295 104 T HA 0.301 4.663 4.350 0.021 0.000 0.331 104 T C 0.363 175.061 174.700 -0.003 0.000 1.142 104 T CA -0.455 61.638 62.100 -0.011 0.000 1.078 104 T CB 1.628 70.484 68.868 -0.020 0.000 1.150 104 T HN 0.183 nan 8.240 nan 0.000 0.465 105 V N 5.234 125.143 119.914 -0.008 0.000 2.908 105 V HA 0.199 4.332 4.120 0.021 0.000 0.240 105 V C 2.380 178.473 176.094 -0.001 0.000 1.117 105 V CA 0.533 62.832 62.300 -0.002 0.000 1.133 105 V CB -0.255 31.563 31.823 -0.007 0.000 0.857 105 V HN 0.807 nan 8.190 nan 0.000 0.478 106 L N 0.754 121.972 121.223 -0.008 0.000 2.093 106 L HA 0.054 4.407 4.340 0.021 0.000 0.208 106 L C 1.574 178.453 176.870 0.015 0.000 1.085 106 L CA 0.887 55.727 54.840 0.001 0.000 0.755 106 L CB -0.527 41.532 42.059 -0.000 0.000 0.904 106 L HN 0.330 nan 8.230 nan 0.000 0.435 107 A N 1.788 124.615 122.820 0.011 0.000 2.537 107 A HA 0.172 4.505 4.320 0.021 0.000 0.260 107 A C -2.080 175.516 177.584 0.021 0.000 1.082 107 A CA -0.956 51.091 52.037 0.017 0.000 0.765 107 A CB -0.743 18.262 19.000 0.008 0.000 1.019 107 A HN 0.032 nan 8.150 nan 0.000 0.507 108 P HA 0.216 nan 4.420 nan 0.000 0.272 108 P C 1.309 178.624 177.300 0.026 0.000 1.230 108 P CA 0.837 63.954 63.100 0.029 0.000 0.788 108 P CB 0.587 32.308 31.700 0.035 0.000 0.949 109 G N 2.383 111.198 108.800 0.025 0.000 2.699 109 G HA2 -0.429 3.543 3.960 0.021 0.000 0.408 109 G HA3 -0.429 3.543 3.960 0.021 0.000 0.408 109 G C 1.418 176.332 174.900 0.024 0.000 1.112 109 G CA 2.213 47.328 45.100 0.024 0.000 0.885 109 G HN 0.672 nan 8.290 nan 0.000 0.690 110 S N -0.364 115.352 115.700 0.028 0.000 2.481 110 S HA -0.020 4.462 4.470 0.021 0.000 0.231 110 S C 2.144 176.766 174.600 0.037 0.000 0.996 110 S CA 1.636 59.856 58.200 0.033 0.000 0.942 110 S CB -0.059 63.164 63.200 0.038 0.000 0.768 110 S HN 0.756 nan 8.310 nan 0.000 0.520 111 Q N 1.251 121.071 119.800 0.034 0.000 2.297 111 Q HA -0.128 4.225 4.340 0.021 0.000 0.208 111 Q C 2.214 178.224 176.000 0.017 0.000 0.981 111 Q CA 0.978 56.800 55.803 0.033 0.000 0.876 111 Q CB -0.061 28.696 28.738 0.031 0.000 0.921 111 Q HN 0.623 nan 8.270 nan 0.000 0.446 112 R N -0.323 120.184 120.500 0.011 0.000 2.088 112 R HA -0.173 4.180 4.340 0.021 0.000 0.232 112 R C 2.319 178.604 176.300 -0.025 0.000 1.136 112 R CA 1.457 57.554 56.100 -0.005 0.000 0.926 112 R CB -0.622 29.677 30.300 -0.001 0.000 0.837 112 R HN 0.264 nan 8.270 nan 0.000 0.429 113 A N 1.211 124.020 122.820 -0.019 0.000 1.902 113 A HA -0.197 4.135 4.320 0.021 0.000 0.217 113 A C 2.312 179.842 177.584 -0.091 0.000 1.181 113 A CA 2.056 54.067 52.037 -0.044 0.000 0.623 113 A CB -0.623 18.370 19.000 -0.011 0.000 0.818 113 A HN 0.509 nan 8.150 nan 0.000 0.443 114 S N -0.197 115.486 115.700 -0.028 0.000 2.402 114 S HA -0.158 4.325 4.470 0.021 0.000 0.229 114 S C 1.625 176.142 174.600 -0.139 0.000 1.021 114 S CA 1.354 59.537 58.200 -0.028 0.000 0.974 114 S CB -0.440 62.882 63.200 0.204 0.000 0.800 114 S HN 0.662 nan 8.310 nan 0.000 0.484 115 E N 0.234 120.389 120.200 -0.076 0.000 2.150 115 E HA -0.055 4.308 4.350 0.021 0.000 0.193 115 E C 2.108 178.624 176.600 -0.141 0.000 0.985 115 E CA 1.311 57.663 56.400 -0.080 0.000 0.814 115 E CB -0.331 29.348 29.700 -0.036 0.000 0.752 115 E HN 0.646 nan 8.360 nan 0.000 0.466 116 C N 0.216 119.417 119.300 -0.165 0.000 2.475 116 C HA 0.043 4.516 4.460 0.021 0.000 0.279 116 C C 2.525 177.352 174.990 -0.272 0.000 1.322 116 C CA 0.098 59.009 59.018 -0.178 0.000 1.734 116 C CB -0.713 26.940 27.740 -0.144 0.000 2.005 116 C HN 0.346 nan 8.230 nan 0.000 0.495 117 R N 0.173 120.411 120.500 -0.437 0.000 2.081 117 R HA -0.074 4.279 4.340 0.021 0.000 0.235 117 R C 2.439 178.194 176.300 -0.908 0.000 1.131 117 R CA 1.337 57.008 56.100 -0.716 0.000 0.960 117 R CB -0.259 29.412 30.300 -1.048 0.000 0.856 117 R HN 0.415 nan 8.270 nan 0.000 0.436 118 M N 0.101 119.184 119.600 -0.863 0.000 2.115 118 M HA -0.217 4.276 4.480 0.021 0.000 0.258 118 M C 2.441 178.761 176.300 0.033 0.000 1.071 118 M CA 2.085 57.206 55.300 -0.300 0.000 1.100 118 M CB -1.078 31.492 32.600 -0.051 0.000 1.292 118 M HN 0.274 nan 8.290 nan 0.000 0.415 119 A N 0.174 122.969 122.820 -0.042 0.000 1.896 119 A HA -0.200 4.132 4.320 0.021 0.000 0.220 119 A C 2.378 180.012 177.584 0.082 0.000 1.206 119 A CA 3.120 55.168 52.037 0.018 0.000 0.647 119 A CB -1.255 17.716 19.000 -0.049 0.000 0.828 119 A HN 0.589 nan 8.150 nan 0.000 0.455 120 A N -1.817 121.004 122.820 0.001 0.000 1.933 120 A HA 0.013 4.345 4.320 0.021 0.000 0.218 120 A C 2.056 179.803 177.584 0.272 0.000 1.175 120 A CA 1.651 53.740 52.037 0.086 0.000 0.628 120 A CB -0.676 18.234 19.000 -0.151 0.000 0.814 120 A HN 0.733 nan 8.150 nan 0.000 0.444 121 F N -0.642 119.318 119.950 0.016 0.000 2.075 121 F HA -0.181 4.358 4.527 0.021 0.000 0.297 121 F C 2.041 177.856 175.800 0.024 0.000 1.113 121 F CA 1.691 59.714 58.000 0.039 0.000 1.218 121 F CB -0.548 38.469 39.000 0.028 0.000 0.984 121 F HN 0.297 nan 8.300 nan 0.000 0.472 122 Y N -0.090 120.211 120.300 0.001 0.000 2.421 122 Y HA 0.027 4.590 4.550 0.021 0.000 0.292 122 Y C 2.389 178.238 175.900 -0.084 0.000 1.136 122 Y CA 0.937 58.981 58.100 -0.093 0.000 1.255 122 Y CB -0.718 37.764 38.460 0.037 0.000 0.991 122 Y HN 0.162 nan 8.280 nan 0.000 0.552 123 A N -0.679 122.216 122.820 0.125 0.000 2.238 123 A HA 0.350 4.683 4.320 0.021 0.000 0.208 123 A C 1.914 179.433 177.584 -0.110 0.000 1.177 123 A CA 0.892 52.981 52.037 0.087 0.000 0.804 123 A CB -0.896 18.274 19.000 0.283 0.000 0.823 123 A HN 0.555 nan 8.150 nan 0.000 0.482 124 G N -1.820 106.879 108.800 -0.168 0.000 2.130 124 G HA2 -0.214 3.758 3.960 0.021 0.000 0.216 124 G HA3 -0.214 3.758 3.960 0.021 0.000 0.216 124 G C -0.159 174.549 174.900 -0.320 0.000 0.999 124 G CA -0.102 44.823 45.100 -0.291 0.000 0.686 124 G HN 0.295 nan 8.290 nan 0.000 0.515 125 F N 2.032 121.943 119.950 -0.066 0.000 2.410 125 F HA 0.498 5.038 4.527 0.021 0.000 0.348 125 F C -0.589 175.230 175.800 0.032 0.000 1.106 125 F CA -1.961 56.029 58.000 -0.018 0.000 1.163 125 F CB 1.036 40.029 39.000 -0.012 0.000 1.129 125 F HN -0.051 nan 8.300 nan 0.000 0.516 126 P HA 0.043 nan 4.420 nan 0.000 0.275 126 P C 0.517 177.931 177.300 0.191 0.000 1.266 126 P CA -0.270 62.930 63.100 0.167 0.000 0.793 126 P CB 0.793 32.553 31.700 0.101 0.000 1.074 127 E N -0.124 120.180 120.200 0.174 0.000 2.147 127 E HA -0.230 4.132 4.350 0.021 0.000 0.199 127 E C 1.423 178.085 176.600 0.102 0.000 1.005 127 E CA 2.365 58.853 56.400 0.147 0.000 0.810 127 E CB -0.339 29.430 29.700 0.114 0.000 0.736 127 E HN 0.599 nan 8.360 nan 0.000 0.460 128 T N -2.021 112.584 114.554 0.085 0.000 3.085 128 T HA 0.047 4.410 4.350 0.021 0.000 0.263 128 T C 0.794 175.518 174.700 0.041 0.000 1.127 128 T CA 0.128 62.262 62.100 0.056 0.000 1.103 128 T CB 0.142 69.039 68.868 0.049 0.000 0.921 128 T HN -0.097 nan 8.240 nan 0.000 0.510 129 V N 2.694 122.643 119.914 0.059 0.000 2.405 129 V HA 0.578 4.710 4.120 0.021 0.000 0.264 129 V C 0.873 176.945 176.094 -0.037 0.000 1.048 129 V CA -1.276 61.032 62.300 0.015 0.000 0.966 129 V CB -0.480 31.389 31.823 0.076 0.000 1.015 129 V HN 0.640 nan 8.190 nan 0.000 0.477 130 A N 5.612 128.392 122.820 -0.066 0.000 2.462 130 A HA 0.557 4.890 4.320 0.021 0.000 0.243 130 A C -0.208 177.310 177.584 -0.111 0.000 1.076 130 A CA -0.117 51.879 52.037 -0.068 0.000 0.773 130 A CB 0.432 19.396 19.000 -0.059 0.000 1.010 130 A HN 0.683 nan 8.150 nan 0.000 0.493 131 V N 4.361 124.217 119.914 -0.097 0.000 2.444 131 V HA 0.473 4.605 4.120 0.021 0.000 0.294 131 V C 0.135 176.179 176.094 -0.083 0.000 1.022 131 V CA -0.508 61.717 62.300 -0.124 0.000 0.850 131 V CB 1.378 33.105 31.823 -0.160 0.000 0.992 131 V HN 0.990 nan 8.190 nan 0.000 0.426 132 R N 1.979 122.435 120.500 -0.072 0.000 2.740 132 R HA 0.741 5.094 4.340 0.021 0.000 0.282 132 R C -0.288 175.990 176.300 -0.036 0.000 0.969 132 R CA -0.625 55.452 56.100 -0.039 0.000 0.918 132 R CB 2.530 32.819 30.300 -0.018 0.000 1.175 132 R HN 0.825 nan 8.270 nan 0.000 0.464 133 T N -1.989 112.553 114.554 -0.020 0.000 2.943 133 T HA 0.394 4.756 4.350 0.021 0.000 0.284 133 T C 0.222 174.925 174.700 0.005 0.000 1.015 133 T CA -0.762 61.331 62.100 -0.012 0.000 1.042 133 T CB 1.475 70.336 68.868 -0.011 0.000 1.055 133 T HN 0.137 nan 8.240 nan 0.000 0.500 134 V N 3.028 122.949 119.914 0.013 0.000 2.508 134 V HA 0.169 4.301 4.120 0.021 0.000 0.281 134 V C 0.994 177.107 176.094 0.032 0.000 1.041 134 V CA -0.627 61.689 62.300 0.028 0.000 1.016 134 V CB 0.336 32.180 31.823 0.036 0.000 0.984 134 V HN 0.961 nan 8.190 nan 0.000 0.478 135 N N 5.947 124.669 118.700 0.037 0.000 2.971 135 N HA 0.087 4.840 4.740 0.021 0.000 0.294 135 N C -0.328 175.209 175.510 0.045 0.000 1.210 135 N CA 0.126 53.198 53.050 0.037 0.000 1.157 135 N CB -0.388 38.120 38.487 0.035 0.000 1.450 135 N HN 0.528 nan 8.380 nan 0.000 0.527 136 R N 0.874 121.401 120.500 0.044 0.000 2.626 136 R HA 0.110 4.462 4.340 0.021 0.000 0.274 136 R C 0.617 176.942 176.300 0.043 0.000 1.031 136 R CA -0.572 55.558 56.100 0.051 0.000 0.898 136 R CB 1.125 31.464 30.300 0.065 0.000 1.222 136 R HN 0.413 nan 8.270 nan 0.000 0.455 137 Q N 0.486 120.311 119.800 0.042 0.000 2.079 137 Q HA 0.002 4.355 4.340 0.021 0.000 0.200 137 Q C -0.284 175.739 176.000 0.039 0.000 0.974 137 Q CA 1.292 57.117 55.803 0.036 0.000 0.840 137 Q CB 0.380 29.139 28.738 0.034 0.000 0.898 137 Q HN 0.510 nan 8.270 nan 0.000 0.430 138 c N 0.634 119.263 118.600 0.049 0.000 2.446 138 c HA 0.652 5.235 4.570 0.021 0.000 0.329 138 c C -0.589 173.546 174.090 0.074 0.000 1.166 138 c CA -0.747 55.617 56.329 0.058 0.000 1.341 138 c CB 1.220 43.767 42.510 0.062 0.000 1.970 138 c HN 0.488 nan 8.230 nan 0.000 0.452 139 S N 1.451 117.198 115.700 0.078 0.000 2.578 139 S HA 0.453 4.936 4.470 0.021 0.000 0.272 139 S C -0.289 174.371 174.600 0.099 0.000 1.145 139 S CA -0.448 57.810 58.200 0.096 0.000 0.835 139 S CB 1.321 64.576 63.200 0.092 0.000 1.104 139 S HN 0.493 nan 8.310 nan 0.000 0.458 140 S N 0.387 116.164 115.700 0.128 0.000 2.556 140 S HA 0.453 4.935 4.470 0.021 0.000 0.216 140 S C 1.539 176.205 174.600 0.109 0.000 0.970 140 S CA 0.249 58.531 58.200 0.136 0.000 0.912 140 S CB -0.060 63.251 63.200 0.184 0.000 0.790 140 S HN 2.071 nan 8.310 nan 0.000 0.504 141 G N 1.417 110.278 108.800 0.101 0.000 2.162 141 G HA2 -0.267 3.706 3.960 0.021 0.000 0.260 141 G HA3 -0.267 3.706 3.960 0.021 0.000 0.260 141 G C 0.700 175.652 174.900 0.088 0.000 0.976 141 G CA 0.501 45.648 45.100 0.078 0.000 0.655 141 G HN 0.467 nan 8.290 nan 0.000 0.533 142 L N 0.525 121.831 121.223 0.137 0.000 2.093 142 L HA 0.114 4.466 4.340 0.021 0.000 0.208 142 L C 2.601 179.506 176.870 0.059 0.000 1.085 142 L CA 3.008 57.948 54.840 0.166 0.000 0.755 142 L CB -0.388 41.846 42.059 0.291 0.000 0.904 142 L HN 0.495 nan 8.230 nan 0.000 0.435 143 Q N -1.007 118.826 119.800 0.055 0.000 2.291 143 Q HA -0.194 4.159 4.340 0.021 0.000 0.206 143 Q C 2.082 178.023 176.000 -0.099 0.000 0.976 143 Q CA 1.191 56.919 55.803 -0.125 0.000 0.875 143 Q CB -0.062 28.719 28.738 0.072 0.000 0.927 143 Q HN 0.685 nan 8.270 nan 0.000 0.450 144 A N -0.284 122.528 122.820 -0.013 0.000 1.902 144 A HA -0.158 4.175 4.320 0.021 0.000 0.217 144 A C 2.133 179.721 177.584 0.007 0.000 1.181 144 A CA 1.605 53.643 52.037 0.002 0.000 0.623 144 A CB -0.656 18.354 19.000 0.015 0.000 0.818 144 A HN 0.289 nan 8.150 nan 0.000 0.443 145 V N -0.150 119.780 119.914 0.027 0.000 2.343 145 V HA -0.220 3.912 4.120 0.021 0.000 0.247 145 V C 3.016 179.183 176.094 0.122 0.000 1.051 145 V CA 1.870 64.233 62.300 0.105 0.000 1.036 145 V CB -1.394 30.519 31.823 0.150 0.000 0.654 145 V HN 0.606 nan 8.190 nan 0.000 0.451 146 A N 0.208 122.985 122.820 -0.072 0.000 1.902 146 A HA -0.232 4.100 4.320 0.021 0.000 0.217 146 A C 1.970 179.437 177.584 -0.196 0.000 1.181 146 A CA 2.041 53.876 52.037 -0.338 0.000 0.623 146 A CB -0.569 17.655 19.000 -1.292 0.000 0.818 146 A HN 0.549 nan 8.150 nan 0.000 0.443 147 D N -0.446 119.882 120.400 -0.120 0.000 2.194 147 D HA -0.038 4.615 4.640 0.021 0.000 0.204 147 D C 2.053 178.374 176.300 0.035 0.000 0.964 147 D CA 1.038 55.029 54.000 -0.015 0.000 0.846 147 D CB -0.409 40.402 40.800 0.019 0.000 0.962 147 D HN 0.214 nan 8.370 nan 0.000 0.490 148 V N 1.736 121.680 119.914 0.051 0.000 2.261 148 V HA -0.266 3.867 4.120 0.021 0.000 0.246 148 V C 2.610 178.708 176.094 0.008 0.000 1.047 148 V CA 1.944 64.316 62.300 0.119 0.000 1.015 148 V CB -0.877 31.024 31.823 0.130 0.000 0.642 148 V HN 0.190 nan 8.190 nan 0.000 0.446 149 A N -0.008 122.746 122.820 -0.111 0.000 1.892 149 A HA -0.220 4.112 4.320 0.021 0.000 0.218 149 A C 2.434 179.904 177.584 -0.190 0.000 1.188 149 A CA 2.497 54.324 52.037 -0.349 0.000 0.631 149 A CB -0.939 17.427 19.000 -1.057 0.000 0.822 149 A HN 0.622 nan 8.150 nan 0.000 0.447 150 A N -0.289 122.536 122.820 0.009 0.000 1.908 150 A HA 0.116 4.448 4.320 0.021 0.000 0.218 150 A C 2.525 180.015 177.584 -0.156 0.000 1.181 150 A CA 2.309 54.380 52.037 0.057 0.000 0.627 150 A CB -1.057 17.972 19.000 0.048 0.000 0.818 150 A HN 1.142 nan 8.150 nan 0.000 0.445 151 A N -0.132 122.580 122.820 -0.180 0.000 1.902 151 A HA -0.073 4.259 4.320 0.021 0.000 0.217 151 A C 2.128 179.337 177.584 -0.625 0.000 1.181 151 A CA 1.522 53.344 52.037 -0.358 0.000 0.623 151 A CB -0.600 18.248 19.000 -0.253 0.000 0.818 151 A HN 0.509 nan 8.150 nan 0.000 0.443 152 I N -0.778 119.504 120.570 -0.480 0.000 2.179 152 I HA -0.246 3.937 4.170 0.021 0.000 0.242 152 I C 2.519 178.480 176.117 -0.261 0.000 1.088 152 I CA 1.775 62.870 61.300 -0.341 0.000 1.357 152 I CB -0.232 37.675 38.000 -0.154 0.000 1.051 152 I HN 0.219 nan 8.210 nan 0.000 0.409 153 K N 1.774 122.056 120.400 -0.198 0.000 2.044 153 K HA -0.148 4.184 4.320 0.021 0.000 0.210 153 K C 1.898 178.348 176.600 -0.250 0.000 1.049 153 K CA 1.966 58.168 56.287 -0.142 0.000 0.927 153 K CB -0.489 31.998 32.500 -0.023 0.000 0.713 153 K HN 0.307 nan 8.250 nan 0.000 0.443 154 A N -0.867 121.688 122.820 -0.442 0.000 2.235 154 A HA 0.240 4.572 4.320 0.021 0.000 0.208 154 A C 1.325 178.537 177.584 -0.620 0.000 1.172 154 A CA 0.983 52.645 52.037 -0.625 0.000 0.786 154 A CB -0.689 17.674 19.000 -1.061 0.000 0.804 154 A HN 0.574 nan 8.150 nan 0.000 0.479 155 G N -1.758 106.769 108.800 -0.454 0.000 2.137 155 G HA2 -0.308 3.665 3.960 0.021 0.000 0.237 155 G HA3 -0.308 3.665 3.960 0.021 0.000 0.237 155 G C 0.574 175.420 174.900 -0.090 0.000 1.002 155 G CA 0.377 45.342 45.100 -0.225 0.000 0.702 155 G HN 0.526 nan 8.290 nan 0.000 0.515 156 F N -0.767 119.072 119.950 -0.185 0.000 2.325 156 F HA 0.267 4.807 4.527 0.021 0.000 0.299 156 F C 1.356 177.160 175.800 0.006 0.000 1.090 156 F CA 0.947 58.872 58.000 -0.125 0.000 1.392 156 F CB 0.022 38.921 39.000 -0.167 0.000 1.053 156 F HN 0.511 nan 8.300 nan 0.000 0.521 157 Y N -3.654 116.753 120.300 0.177 0.000 2.702 157 Y HA 0.353 4.915 4.550 0.021 0.000 0.336 157 Y C -0.663 175.275 175.900 0.063 0.000 1.203 157 Y CA -1.890 56.274 58.100 0.106 0.000 1.072 157 Y CB 0.099 38.621 38.460 0.102 0.000 1.327 157 Y HN -0.301 nan 8.280 nan 0.000 0.456 158 D N 0.977 121.548 120.400 0.286 0.000 2.366 158 D HA 0.284 4.936 4.640 0.021 0.000 0.205 158 D C -0.260 176.157 176.300 0.195 0.000 1.022 158 D CA 1.072 55.173 54.000 0.167 0.000 0.868 158 D CB 0.631 41.496 40.800 0.107 0.000 0.953 158 D HN 0.516 nan 8.370 nan 0.000 0.514 159 I N 0.003 120.740 120.570 0.278 0.000 2.534 159 I HA 0.566 4.749 4.170 0.021 0.000 0.288 159 I C 0.081 176.317 176.117 0.198 0.000 1.077 159 I CA -0.796 60.622 61.300 0.196 0.000 1.051 159 I CB 2.576 40.645 38.000 0.115 0.000 1.234 159 I HN -0.191 nan 8.210 nan 0.000 0.425 160 G N 5.852 114.770 108.800 0.196 0.000 2.672 160 G HA2 0.833 4.806 3.960 0.021 0.000 0.292 160 G HA3 0.833 4.806 3.960 0.021 0.000 0.292 160 G C -1.430 173.512 174.900 0.069 0.000 1.375 160 G CA -0.544 44.626 45.100 0.118 0.000 0.890 160 G HN 0.431 nan 8.290 nan 0.000 0.476 161 I N 0.749 121.320 120.570 0.002 0.000 2.436 161 I HA 0.509 4.692 4.170 0.021 0.000 0.289 161 I C 0.478 176.591 176.117 -0.008 0.000 1.010 161 I CA -0.796 60.501 61.300 -0.005 0.000 1.098 161 I CB 2.347 40.314 38.000 -0.054 0.000 1.266 161 I HN 0.578 nan 8.210 nan 0.000 0.434 162 G N 4.551 113.360 108.800 0.016 0.000 2.368 162 G HA2 0.775 4.747 3.960 0.021 0.000 0.320 162 G HA3 0.775 4.747 3.960 0.021 0.000 0.320 162 G C -0.742 174.158 174.900 -0.001 0.000 1.158 162 G CA -0.226 44.883 45.100 0.014 0.000 0.912 162 G HN 0.767 nan 8.290 nan 0.000 0.456 163 A N 1.214 124.025 122.820 -0.014 0.000 2.552 163 A HA 1.056 5.389 4.320 0.021 0.000 0.288 163 A C -0.121 177.453 177.584 -0.017 0.000 1.193 163 A CA -0.346 51.680 52.037 -0.019 0.000 0.713 163 A CB 1.792 20.767 19.000 -0.041 0.000 1.305 163 A HN 1.918 nan 8.150 nan 0.000 0.424 164 G N -1.256 107.532 108.800 -0.020 0.000 2.732 164 G HA2 0.667 4.640 3.960 0.021 0.000 0.296 164 G HA3 0.667 4.640 3.960 0.021 0.000 0.296 164 G C -2.206 172.675 174.900 -0.031 0.000 1.448 164 G CA -0.268 44.821 45.100 -0.019 0.000 0.911 164 G HN 1.672 nan 8.290 nan 0.000 0.528 165 L N 0.196 121.397 121.223 -0.037 0.000 2.482 165 L HA 0.882 5.235 4.340 0.021 0.000 0.263 165 L C -1.528 175.315 176.870 -0.046 0.000 0.957 165 L CA -0.674 54.137 54.840 -0.049 0.000 0.836 165 L CB 2.297 44.323 42.059 -0.055 0.000 1.324 165 L HN 0.458 nan 8.230 nan 0.000 0.406 166 E N 2.679 122.848 120.200 -0.051 0.000 2.290 166 E HA 0.624 4.987 4.350 0.021 0.000 0.274 166 E C -1.669 174.910 176.600 -0.035 0.000 0.889 166 E CA -0.421 55.953 56.400 -0.044 0.000 0.760 166 E CB 2.167 31.830 29.700 -0.061 0.000 1.206 166 E HN 0.491 nan 8.360 nan 0.000 0.419 167 S N 2.865 118.555 115.700 -0.017 0.000 2.572 167 S HA 0.308 4.791 4.470 0.021 0.000 0.274 167 S C 0.486 175.102 174.600 0.027 0.000 1.150 167 S CA -0.480 57.721 58.200 0.001 0.000 0.944 167 S CB 0.676 63.868 63.200 -0.013 0.000 1.071 167 S HN 0.388 nan 8.310 nan 0.000 0.479 168 M N 2.700 122.325 119.600 0.043 0.000 2.562 168 M HA 0.054 4.546 4.480 0.021 0.000 0.257 168 M C 1.304 177.647 176.300 0.072 0.000 1.099 168 M CA 0.616 55.953 55.300 0.061 0.000 1.099 168 M CB -1.531 31.111 32.600 0.071 0.000 1.427 168 M HN 0.858 nan 8.290 nan 0.000 0.489 169 T N -0.985 113.611 114.554 0.070 0.000 2.816 169 T HA 0.331 4.694 4.350 0.021 0.000 0.282 169 T C 0.077 174.874 174.700 0.161 0.000 0.993 169 T CA -0.350 61.812 62.100 0.103 0.000 0.994 169 T CB 1.611 70.511 68.868 0.054 0.000 1.025 169 T HN 0.122 nan 8.240 nan 0.000 0.529 170 T N 2.456 117.151 114.554 0.236 0.000 2.937 170 T HA 0.342 4.704 4.350 0.021 0.000 0.297 170 T C -0.442 174.345 174.700 0.145 0.000 0.991 170 T CA -0.730 61.474 62.100 0.172 0.000 0.990 170 T CB 0.993 69.916 68.868 0.093 0.000 0.991 170 T HN 0.709 nan 8.240 nan 0.000 0.440 171 N N 4.007 122.644 118.700 -0.106 0.000 2.452 171 N HA 0.124 4.876 4.740 0.021 0.000 0.266 171 N C -1.580 173.713 175.510 -0.361 0.000 1.209 171 N CA -1.565 51.052 53.050 -0.721 0.000 0.929 171 N CB 1.581 39.738 38.487 -0.550 0.000 1.063 171 N HN 0.261 nan 8.380 nan 0.000 0.472 172 P HA -0.037 nan 4.420 nan 0.000 0.217 172 P C 0.326 177.550 177.300 -0.127 0.000 1.150 172 P CA 1.111 64.121 63.100 -0.150 0.000 0.832 172 P CB 0.184 31.823 31.700 -0.101 0.000 0.787 173 M N 0.332 119.829 119.600 -0.172 0.000 2.685 173 M HA 0.277 4.769 4.480 0.021 0.000 0.316 173 M C 0.384 176.652 176.300 -0.053 0.000 1.523 173 M CA -0.366 54.878 55.300 -0.094 0.000 1.472 173 M CB -0.763 31.787 32.600 -0.084 0.000 1.525 173 M HN -0.134 nan 8.290 nan 0.000 0.471 174 A N 4.486 127.295 122.820 -0.018 0.000 2.351 174 A HA 0.200 4.533 4.320 0.021 0.000 0.257 174 A C -0.289 177.357 177.584 0.103 0.000 1.087 174 A CA -0.587 51.474 52.037 0.040 0.000 0.798 174 A CB 0.442 19.457 19.000 0.026 0.000 1.033 174 A HN 0.953 nan 8.150 nan 0.000 0.488 175 W N 2.554 123.831 121.300 -0.040 0.000 2.591 175 W HA 0.254 4.926 4.660 0.021 0.000 0.330 175 W C -0.312 176.177 176.519 -0.050 0.000 1.435 175 W CA 0.875 58.197 57.345 -0.039 0.000 1.350 175 W CB -0.327 29.116 29.460 -0.028 0.000 1.434 175 W HN 1.022 nan 8.180 nan 0.000 0.553 185 K N -0.220 120.251 120.400 0.118 0.000 2.103 185 K HA 0.137 4.470 4.320 0.021 0.000 0.204 185 K C 1.933 178.606 176.600 0.122 0.000 1.052 185 K CA 1.402 57.750 56.287 0.101 0.000 0.945 185 K CB -0.213 32.341 32.500 0.090 0.000 0.722 185 K HN 0.386 nan 8.250 nan 0.000 0.443 186 F N 1.910 121.877 119.950 0.029 0.000 2.126 186 F HA -0.264 4.274 4.527 0.019 0.000 0.299 186 F C 2.111 177.934 175.800 0.039 0.000 1.096 186 F CA 1.524 59.544 58.000 0.032 0.000 1.255 186 F CB -0.243 38.775 39.000 0.029 0.000 0.997 186 F HN -0.033 nan 8.300 nan 0.000 0.479 187 A N -0.004 122.908 122.820 0.153 0.000 1.858 187 A HA -0.273 4.060 4.320 0.021 0.000 0.216 187 A C 2.187 179.740 177.584 -0.051 0.000 1.190 187 A CA 1.884 53.953 52.037 0.053 0.000 0.617 187 A CB -1.128 17.956 19.000 0.139 0.000 0.827 187 A HN 0.588 nan 8.150 nan 0.000 0.443 188 Q N -0.921 118.872 119.800 -0.011 0.000 2.226 188 Q HA -0.093 4.260 4.340 0.021 0.000 0.204 188 Q C 2.237 178.211 176.000 -0.044 0.000 0.975 188 Q CA 1.243 57.038 55.803 -0.013 0.000 0.866 188 Q CB -0.320 28.423 28.738 0.009 0.000 0.915 188 Q HN 0.712 nan 8.270 nan 0.000 0.440 189 A N 0.168 122.930 122.820 -0.097 0.000 1.832 189 A HA -0.198 4.134 4.320 0.021 0.000 0.214 189 A C 1.881 179.407 177.584 -0.096 0.000 1.200 189 A CA 1.356 53.330 52.037 -0.105 0.000 0.610 189 A CB -0.408 18.507 19.000 -0.141 0.000 0.842 189 A HN 0.246 nan 8.150 nan 0.000 0.444 190 Q N -0.384 119.295 119.800 -0.203 0.000 2.435 190 Q HA 0.025 4.377 4.340 0.021 0.000 0.207 190 Q C 1.639 177.621 176.000 -0.031 0.000 0.956 190 Q CA 0.900 56.639 55.803 -0.106 0.000 0.917 190 Q CB -0.480 28.132 28.738 -0.209 0.000 0.997 190 Q HN 0.747 nan 8.270 nan 0.000 0.497 191 N N -1.282 117.387 118.700 -0.050 0.000 2.149 191 N HA -0.146 4.606 4.740 0.021 0.000 0.188 191 N C 0.802 176.324 175.510 0.019 0.000 1.019 191 N CA 1.399 54.445 53.050 -0.005 0.000 0.857 191 N CB -0.001 38.483 38.487 -0.005 0.000 0.997 191 N HN 0.258 nan 8.380 nan 0.000 0.426 192 c N -0.863 117.754 118.600 0.028 0.000 2.512 192 c HA 0.224 4.806 4.570 0.021 0.000 0.276 192 c C 2.277 176.430 174.090 0.104 0.000 1.368 192 c CA -0.082 56.284 56.329 0.062 0.000 1.755 192 c CB -0.861 41.691 42.510 0.069 0.000 2.008 192 c HN 0.462 nan 8.230 nan 0.000 0.511 193 L N -0.244 121.055 121.223 0.127 0.000 2.298 193 L HA 0.079 4.431 4.340 0.021 0.000 0.209 193 L C 2.335 179.328 176.870 0.205 0.000 1.084 193 L CA 0.751 55.737 54.840 0.243 0.000 0.816 193 L CB -0.480 41.751 42.059 0.287 0.000 0.967 193 L HN 0.319 nan 8.230 nan 0.000 0.460 194 L N 0.384 121.694 121.223 0.146 0.000 1.994 194 L HA -0.141 4.212 4.340 0.021 0.000 0.208 194 L C -0.116 176.692 176.870 -0.103 0.000 1.071 194 L CA 1.646 56.552 54.840 0.110 0.000 0.745 194 L CB -1.630 40.516 42.059 0.144 0.000 0.892 194 L HN 0.190 nan 8.230 nan 0.000 0.431 195 P HA -0.206 nan 4.420 nan 0.000 0.215 195 P C 1.666 178.839 177.300 -0.212 0.000 1.153 195 P CA 1.374 64.403 63.100 -0.119 0.000 0.853 195 P CB 0.008 31.677 31.700 -0.053 0.000 0.788 196 M N -0.650 118.840 119.600 -0.183 0.000 2.213 196 M HA -0.004 4.489 4.480 0.021 0.000 0.263 196 M C 1.827 177.627 176.300 -0.834 0.000 1.062 196 M CA 1.851 56.976 55.300 -0.292 0.000 1.105 196 M CB -1.279 31.325 32.600 0.007 0.000 1.385 196 M HN -0.105 nan 8.290 nan 0.000 0.417 197 G N -1.439 106.790 108.800 -0.951 0.000 2.453 197 G HA2 -0.022 3.951 3.960 0.021 0.000 0.215 197 G HA3 -0.022 3.951 3.960 0.021 0.000 0.215 197 G C 1.302 175.521 174.900 -1.136 0.000 1.147 197 G CA 0.744 44.949 45.100 -1.492 0.000 0.802 197 G HN 0.494 nan 8.290 nan 0.000 0.535 198 V N -0.040 119.389 119.914 -0.807 0.000 2.871 198 V HA -0.037 4.096 4.120 0.021 0.000 0.256 198 V C 2.712 178.605 176.094 -0.334 0.000 1.082 198 V CA 2.256 64.270 62.300 -0.476 0.000 1.105 198 V CB -0.935 30.709 31.823 -0.299 0.000 0.713 198 V HN 0.377 nan 8.190 nan 0.000 0.473 199 T N -1.829 112.514 114.554 -0.352 0.000 2.809 199 T HA -0.087 4.275 4.350 0.021 0.000 0.260 199 T C 2.024 176.576 174.700 -0.246 0.000 1.039 199 T CA 1.630 63.580 62.100 -0.251 0.000 1.141 199 T CB -0.728 68.013 68.868 -0.212 0.000 0.869 199 T HN 0.466 nan 8.240 nan 0.000 0.437 200 S N 1.296 116.790 115.700 -0.342 0.000 2.423 200 S HA -0.009 4.473 4.470 0.021 0.000 0.231 200 S C 2.014 176.520 174.600 -0.158 0.000 1.014 200 S CA 0.939 58.991 58.200 -0.246 0.000 0.965 200 S CB -0.294 62.722 63.200 -0.307 0.000 0.785 200 S HN 0.644 nan 8.310 nan 0.000 0.495 201 E N 1.138 121.217 120.200 -0.202 0.000 2.152 201 E HA -0.091 4.272 4.350 0.021 0.000 0.192 201 E C 1.652 178.204 176.600 -0.079 0.000 0.983 201 E CA 0.584 56.923 56.400 -0.102 0.000 0.818 201 E CB 0.059 29.692 29.700 -0.112 0.000 0.758 201 E HN 0.276 nan 8.360 nan 0.000 0.467 202 N N 0.030 118.661 118.700 -0.114 0.000 2.058 202 N HA -0.140 4.613 4.740 0.021 0.000 0.191 202 N C 1.791 177.257 175.510 -0.073 0.000 1.037 202 N CA 1.089 54.082 53.050 -0.094 0.000 0.848 202 N CB -0.385 38.036 38.487 -0.110 0.000 1.021 202 N HN 0.012 nan 8.380 nan 0.000 0.422 203 V N 1.286 121.161 119.914 -0.066 0.000 2.469 203 V HA -0.208 3.925 4.120 0.021 0.000 0.251 203 V C 2.239 178.384 176.094 0.085 0.000 1.064 203 V CA 1.758 64.062 62.300 0.007 0.000 1.066 203 V CB -0.953 30.785 31.823 -0.141 0.000 0.667 203 V HN 0.321 nan 8.190 nan 0.000 0.461 204 A N -0.860 121.981 122.820 0.034 0.000 1.872 204 A HA -0.226 4.107 4.320 0.021 0.000 0.214 204 A C 2.195 179.812 177.584 0.055 0.000 1.187 204 A CA 1.600 53.678 52.037 0.068 0.000 0.614 204 A CB -0.385 18.648 19.000 0.055 0.000 0.826 204 A HN 0.583 nan 8.150 nan 0.000 0.442 205 Q N -0.626 119.179 119.800 0.009 0.000 2.079 205 Q HA -0.119 4.233 4.340 0.021 0.000 0.200 205 Q C 2.274 178.243 176.000 -0.052 0.000 0.974 205 Q CA 1.406 57.201 55.803 -0.014 0.000 0.840 205 Q CB -0.135 28.585 28.738 -0.028 0.000 0.898 205 Q HN 0.630 nan 8.270 nan 0.000 0.430 206 R N -0.747 119.690 120.500 -0.106 0.000 2.148 206 R HA -0.023 4.330 4.340 0.021 0.000 0.223 206 R C 1.251 177.316 176.300 -0.392 0.000 1.088 206 R CA 0.957 56.893 56.100 -0.273 0.000 0.985 206 R CB 0.091 30.160 30.300 -0.384 0.000 0.880 206 R HN 0.194 nan 8.270 nan 0.000 0.451 207 F N -1.205 118.727 119.950 -0.030 0.000 2.704 207 F HA 0.307 4.845 4.527 0.018 0.000 0.304 207 F C 1.346 177.175 175.800 0.048 0.000 1.094 207 F CA 0.322 58.341 58.000 0.031 0.000 1.275 207 F CB 1.357 40.410 39.000 0.089 0.000 1.073 207 F HN 0.168 nan 8.300 nan 0.000 0.586 208 G N 0.829 109.725 108.800 0.161 0.000 2.141 208 G HA2 -0.241 3.731 3.960 0.021 0.000 0.231 208 G HA3 -0.241 3.731 3.960 0.021 0.000 0.231 208 G C 0.027 174.994 174.900 0.111 0.000 0.984 208 G CA -0.033 45.133 45.100 0.109 0.000 0.660 208 G HN 0.081 nan 8.290 nan 0.000 0.525 209 V N 1.548 121.545 119.914 0.138 0.000 2.715 209 V HA 0.584 4.716 4.120 0.021 0.000 0.299 209 V C 0.975 177.123 176.094 0.089 0.000 1.054 209 V CA 0.695 63.063 62.300 0.114 0.000 1.077 209 V CB 1.279 33.182 31.823 0.134 0.000 0.972 209 V HN 1.171 nan 8.190 nan 0.000 0.484 210 S N 3.745 119.493 115.700 0.080 0.000 2.732 210 S HA 0.595 5.077 4.470 0.021 0.000 0.293 210 S C 0.548 175.194 174.600 0.076 0.000 1.159 210 S CA -0.833 57.410 58.200 0.070 0.000 0.847 210 S CB 1.819 65.053 63.200 0.057 0.000 1.169 210 S HN 0.474 nan 8.310 nan 0.000 0.501 211 R N 1.152 121.694 120.500 0.069 0.000 2.113 211 R HA -0.215 4.137 4.340 0.021 0.000 0.244 211 R C 2.532 178.873 176.300 0.067 0.000 1.142 211 R CA 2.686 58.828 56.100 0.070 0.000 0.953 211 R CB -1.114 29.222 30.300 0.059 0.000 0.860 211 R HN 0.859 nan 8.270 nan 0.000 0.438 212 Q N 0.197 120.031 119.800 0.058 0.000 1.967 212 Q HA -0.278 4.075 4.340 0.021 0.000 0.210 212 Q C 1.711 177.747 176.000 0.060 0.000 1.005 212 Q CA 2.193 58.028 55.803 0.052 0.000 0.862 212 Q CB -0.603 28.162 28.738 0.044 0.000 0.939 212 Q HN 0.530 nan 8.270 nan 0.000 0.417 213 E N 0.377 120.616 120.200 0.065 0.000 2.106 213 E HA -0.163 4.199 4.350 0.021 0.000 0.192 213 E C 2.331 178.991 176.600 0.100 0.000 0.984 213 E CA 1.091 57.535 56.400 0.073 0.000 0.806 213 E CB 0.002 29.740 29.700 0.063 0.000 0.750 213 E HN 0.485 nan 8.360 nan 0.000 0.458 214 Q N 0.630 120.494 119.800 0.107 0.000 2.061 214 Q HA -0.201 4.151 4.340 0.021 0.000 0.204 214 Q C 1.731 177.799 176.000 0.113 0.000 0.984 214 Q CA 1.420 57.300 55.803 0.128 0.000 0.846 214 Q CB -0.048 28.767 28.738 0.128 0.000 0.902 214 Q HN 0.216 nan 8.270 nan 0.000 0.421 215 D N 0.076 120.531 120.400 0.092 0.000 2.097 215 D HA -0.156 4.496 4.640 0.021 0.000 0.197 215 D C 1.869 178.217 176.300 0.079 0.000 0.984 215 D CA 0.975 55.023 54.000 0.079 0.000 0.826 215 D CB -0.205 40.632 40.800 0.063 0.000 0.973 215 D HN 0.076 nan 8.370 nan 0.000 0.460 216 Q N 0.948 120.794 119.800 0.077 0.000 2.112 216 Q HA -0.132 4.220 4.340 0.021 0.000 0.206 216 Q C 1.896 177.952 176.000 0.093 0.000 0.987 216 Q CA 2.128 57.977 55.803 0.075 0.000 0.858 216 Q CB -0.618 28.160 28.738 0.067 0.000 0.905 216 Q HN 0.209 nan 8.270 nan 0.000 0.420 217 A N 0.042 122.935 122.820 0.121 0.000 1.908 217 A HA -0.079 4.254 4.320 0.021 0.000 0.218 217 A C 2.275 179.904 177.584 0.076 0.000 1.181 217 A CA 2.068 54.196 52.037 0.152 0.000 0.627 217 A CB -1.143 18.012 19.000 0.258 0.000 0.818 217 A HN 0.532 nan 8.150 nan 0.000 0.445 218 A N -0.599 122.269 122.820 0.080 0.000 1.898 218 A HA 0.045 4.378 4.320 0.021 0.000 0.216 218 A C 2.223 179.905 177.584 0.163 0.000 1.181 218 A CA 1.654 53.746 52.037 0.091 0.000 0.620 218 A CB -0.941 18.126 19.000 0.111 0.000 0.819 218 A HN 0.387 nan 8.150 nan 0.000 0.442 219 V N 0.920 120.909 119.914 0.124 0.000 2.287 219 V HA -0.290 3.843 4.120 0.021 0.000 0.248 219 V C 2.219 178.378 176.094 0.109 0.000 1.053 219 V CA 2.398 64.765 62.300 0.112 0.000 1.027 219 V CB -0.901 30.963 31.823 0.068 0.000 0.646 219 V HN 0.506 nan 8.190 nan 0.000 0.447 220 D N -0.272 120.176 120.400 0.080 0.000 2.104 220 D HA -0.162 4.491 4.640 0.021 0.000 0.194 220 D C 2.414 178.737 176.300 0.038 0.000 0.994 220 D CA 1.800 55.838 54.000 0.063 0.000 0.830 220 D CB -0.468 40.375 40.800 0.072 0.000 0.959 220 D HN 0.409 nan 8.370 nan 0.000 0.452 221 S N -0.376 115.320 115.700 -0.006 0.000 2.359 221 S HA -0.225 4.257 4.470 0.021 0.000 0.223 221 S C 1.885 176.426 174.600 -0.097 0.000 1.039 221 S CA 1.240 59.379 58.200 -0.102 0.000 1.042 221 S CB -0.316 62.751 63.200 -0.222 0.000 0.915 221 S HN 0.346 nan 8.310 nan 0.000 0.439 222 H N 0.468 119.535 119.070 -0.004 0.000 2.389 222 H HA 0.006 4.575 4.556 0.021 0.000 0.299 222 H C 2.548 177.885 175.328 0.014 0.000 1.081 222 H CA 1.461 57.513 56.048 0.007 0.000 1.345 222 H CB -0.280 29.483 29.762 0.002 0.000 1.393 222 H HN 0.396 nan 8.280 nan 0.000 0.520 223 R N 1.473 122.050 120.500 0.129 0.000 2.073 223 R HA -0.116 4.236 4.340 0.021 0.000 0.234 223 R C 2.016 178.344 176.300 0.047 0.000 1.134 223 R CA 1.420 57.565 56.100 0.074 0.000 0.952 223 R CB 0.130 30.464 30.300 0.057 0.000 0.850 223 R HN 0.262 nan 8.270 nan 0.000 0.433 224 K N -0.458 119.963 120.400 0.036 0.000 2.103 224 K HA -0.003 4.330 4.320 0.021 0.000 0.204 224 K C 2.072 178.682 176.600 0.017 0.000 1.052 224 K CA 1.013 57.310 56.287 0.016 0.000 0.945 224 K CB -0.009 32.501 32.500 0.017 0.000 0.722 224 K HN 0.172 nan 8.250 nan 0.000 0.443 225 A N 1.774 124.624 122.820 0.049 0.000 1.898 225 A HA -0.085 4.247 4.320 0.021 0.000 0.216 225 A C 2.404 180.057 177.584 0.116 0.000 1.181 225 A CA 1.750 53.861 52.037 0.123 0.000 0.620 225 A CB -0.633 18.422 19.000 0.092 0.000 0.819 225 A HN 0.303 nan 8.150 nan 0.000 0.442 226 A N -0.029 122.842 122.820 0.085 0.000 1.877 226 A HA 0.137 4.470 4.320 0.021 0.000 0.216 226 A C 2.520 180.117 177.584 0.021 0.000 1.186 226 A CA 2.205 54.281 52.037 0.065 0.000 0.620 226 A CB -1.082 17.956 19.000 0.064 0.000 0.822 226 A HN 1.079 nan 8.150 nan 0.000 0.443 227 A N -0.260 122.560 122.820 -0.000 0.000 1.933 227 A HA 0.165 4.498 4.320 0.021 0.000 0.218 227 A C 2.490 180.022 177.584 -0.087 0.000 1.175 227 A CA 2.105 54.122 52.037 -0.032 0.000 0.628 227 A CB -0.967 18.017 19.000 -0.027 0.000 0.814 227 A HN 1.032 nan 8.150 nan 0.000 0.444 228 A N -0.907 121.825 122.820 -0.147 0.000 1.858 228 A HA -0.081 4.252 4.320 0.021 0.000 0.216 228 A C 2.332 179.722 177.584 -0.323 0.000 1.190 228 A CA 2.319 54.141 52.037 -0.358 0.000 0.617 228 A CB -1.357 17.239 19.000 -0.673 0.000 0.827 228 A HN 0.421 nan 8.150 nan 0.000 0.443 229 T N 0.508 114.991 114.554 -0.119 0.000 2.652 229 T HA -0.082 4.281 4.350 0.021 0.000 0.267 229 T C 2.232 176.930 174.700 -0.002 0.000 1.039 229 T CA 1.886 64.013 62.100 0.044 0.000 1.153 229 T CB -0.594 68.366 68.868 0.154 0.000 0.863 229 T HN 0.614 nan 8.240 nan 0.000 0.428 230 A N 1.284 124.097 122.820 -0.012 0.000 1.978 230 A HA 0.123 4.456 4.320 0.021 0.000 0.220 230 A C 2.434 180.000 177.584 -0.031 0.000 1.170 230 A CA 1.813 53.842 52.037 -0.014 0.000 0.636 230 A CB -0.833 18.160 19.000 -0.010 0.000 0.810 230 A HN 0.534 nan 8.150 nan 0.000 0.448 231 A N -2.062 120.723 122.820 -0.060 0.000 2.218 231 A HA 0.418 4.751 4.320 0.021 0.000 0.209 231 A C 1.809 179.351 177.584 -0.071 0.000 1.168 231 A CA 1.162 53.160 52.037 -0.066 0.000 0.804 231 A CB -0.855 18.095 19.000 -0.083 0.000 0.834 231 A HN 1.896 nan 8.150 nan 0.000 0.482 232 G N -0.231 108.526 108.800 -0.072 0.000 2.143 232 G HA2 -0.319 3.654 3.960 0.021 0.000 0.248 232 G HA3 -0.319 3.654 3.960 0.021 0.000 0.248 232 G C 0.821 175.672 174.900 -0.082 0.000 0.991 232 G CA 0.834 45.904 45.100 -0.050 0.000 0.689 232 G HN 0.535 nan 8.290 nan 0.000 0.522 233 K N -0.922 119.365 120.400 -0.188 0.000 2.360 233 K HA 0.146 4.479 4.320 0.021 0.000 0.201 233 K C 1.642 178.111 176.600 -0.218 0.000 1.046 233 K CA 1.027 57.168 56.287 -0.244 0.000 0.945 233 K CB -0.155 32.127 32.500 -0.364 0.000 0.750 233 K HN 0.571 nan 8.250 nan 0.000 0.464 234 F N 0.523 120.455 119.950 -0.029 0.000 2.776 234 F HA 0.067 4.606 4.527 0.019 0.000 0.300 234 F C 1.790 177.556 175.800 -0.058 0.000 1.116 234 F CA -0.126 57.850 58.000 -0.041 0.000 1.375 234 F CB 0.256 39.241 39.000 -0.025 0.000 1.109 234 F HN -0.125 nan 8.300 nan 0.000 0.585 235 K N 0.508 120.966 120.400 0.097 0.000 2.063 235 K HA -0.192 4.141 4.320 0.021 0.000 0.208 235 K C 1.239 177.838 176.600 -0.000 0.000 1.048 235 K CA 1.706 58.019 56.287 0.042 0.000 0.928 235 K CB -0.232 32.277 32.500 0.016 0.000 0.713 235 K HN 0.187 nan 8.250 nan 0.000 0.442 236 D N 0.598 120.968 120.400 -0.049 0.000 2.097 236 D HA -0.163 4.490 4.640 0.021 0.000 0.197 236 D C 1.963 178.115 176.300 -0.246 0.000 0.984 236 D CA 1.315 55.233 54.000 -0.137 0.000 0.826 236 D CB -0.083 40.599 40.800 -0.197 0.000 0.973 236 D HN 0.447 nan 8.370 nan 0.000 0.460 237 E N 0.272 120.262 120.200 -0.350 0.000 2.158 237 E HA -0.079 4.283 4.350 0.021 0.000 0.191 237 E C 0.777 177.450 176.600 0.121 0.000 0.982 237 E CA 0.303 56.574 56.400 -0.216 0.000 0.823 237 E CB 0.018 29.658 29.700 -0.100 0.000 0.766 237 E HN 0.223 nan 8.360 nan 0.000 0.468 238 I N 2.444 123.041 120.570 0.045 0.000 2.441 238 I HA 0.052 4.235 4.170 0.021 0.000 0.287 238 I C -0.017 176.090 176.117 -0.016 0.000 1.049 238 I CA -0.520 60.794 61.300 0.024 0.000 1.381 238 I CB 0.965 38.974 38.000 0.015 0.000 1.409 238 I HN 0.126 nan 8.210 nan 0.000 0.523 239 I N 8.905 129.454 120.570 -0.035 0.000 2.307 239 I HA 0.301 4.484 4.170 0.021 0.000 0.289 239 I C -2.151 173.958 176.117 -0.015 0.000 1.021 239 I CA -2.558 58.696 61.300 -0.076 0.000 1.224 239 I CB 0.457 38.389 38.000 -0.113 0.000 1.376 239 I HN 0.154 nan 8.210 nan 0.000 0.470 240 P HA 0.027 nan 4.420 nan 0.000 0.265 240 P C -0.368 176.956 177.300 0.041 0.000 1.187 240 P CA 0.078 63.193 63.100 0.024 0.000 0.766 240 P CB 0.677 32.381 31.700 0.008 0.000 0.820 241 V N 4.802 124.776 119.914 0.099 0.000 2.350 241 V HA 0.192 4.324 4.120 0.021 0.000 0.285 241 V C 0.314 176.472 176.094 0.106 0.000 1.014 241 V CA -0.503 61.861 62.300 0.107 0.000 0.831 241 V CB 1.075 33.004 31.823 0.177 0.000 1.000 241 V HN 0.413 nan 8.190 nan 0.000 0.433 242 K N 3.388 123.819 120.400 0.053 0.000 2.273 242 K HA 0.493 4.826 4.320 0.021 0.000 0.287 242 K C 0.087 176.712 176.600 0.042 0.000 1.089 242 K CA -0.077 56.235 56.287 0.041 0.000 0.909 242 K CB 1.428 33.940 32.500 0.021 0.000 1.123 242 K HN 0.701 nan 8.250 nan 0.000 0.473 243 T N 1.437 116.025 114.554 0.058 0.000 2.572 243 T HA 0.385 4.748 4.350 0.021 0.000 0.244 243 T C -1.433 173.283 174.700 0.026 0.000 0.860 243 T CA -0.699 61.430 62.100 0.047 0.000 1.125 243 T CB 0.895 69.821 68.868 0.097 0.000 1.491 243 T HN 0.651 nan 8.240 nan 0.000 0.532 244 K N 0.819 121.228 120.400 0.014 0.000 2.435 244 K HA 0.748 5.080 4.320 0.021 0.000 0.251 244 K C -1.949 174.645 176.600 -0.009 0.000 0.954 244 K CA -0.971 55.315 56.287 -0.001 0.000 0.820 244 K CB 1.930 34.425 32.500 -0.008 0.000 1.292 244 K HN 0.411 nan 8.250 nan 0.000 0.436 245 L N 2.138 123.353 121.223 -0.014 0.000 2.441 245 L HA 0.316 4.669 4.340 0.021 0.000 0.270 245 L C -1.448 175.409 176.870 -0.021 0.000 0.973 245 L CA -0.622 54.205 54.840 -0.023 0.000 0.842 245 L CB 2.097 44.139 42.059 -0.029 0.000 1.239 245 L HN 0.559 nan 8.230 nan 0.000 0.406 246 V N 3.473 123.373 119.914 -0.024 0.000 2.508 246 V HA 0.173 4.305 4.120 0.021 0.000 0.281 246 V C -0.066 176.017 176.094 -0.017 0.000 1.041 246 V CA -0.343 61.947 62.300 -0.017 0.000 1.016 246 V CB 1.228 33.042 31.823 -0.015 0.000 0.984 246 V HN 0.788 nan 8.190 nan 0.000 0.478 247 D N 6.450 126.842 120.400 -0.014 0.000 2.325 247 D HA 0.273 4.925 4.640 0.021 0.000 0.251 247 D C -1.543 174.751 176.300 -0.011 0.000 1.196 247 D CA -1.764 52.228 54.000 -0.014 0.000 0.866 247 D CB 1.809 42.602 40.800 -0.012 0.000 1.101 247 D HN 0.222 nan 8.370 nan 0.000 0.476 248 P HA -0.157 nan 4.420 nan 0.000 0.218 248 P C 0.731 178.026 177.300 -0.008 0.000 1.146 248 P CA 1.240 64.334 63.100 -0.010 0.000 0.813 248 P CB 0.244 31.937 31.700 -0.011 0.000 0.778 249 K N -1.498 118.896 120.400 -0.008 0.000 2.167 249 K HA -0.014 4.319 4.320 0.021 0.000 0.203 249 K C 1.801 178.398 176.600 -0.005 0.000 1.052 249 K CA 1.776 58.058 56.287 -0.007 0.000 0.956 249 K CB -0.048 32.448 32.500 -0.008 0.000 0.735 249 K HN 0.272 nan 8.250 nan 0.000 0.451 250 T N -5.672 108.878 114.554 -0.005 0.000 3.010 250 T HA 0.195 4.558 4.350 0.021 0.000 0.253 250 T C 1.198 175.896 174.700 -0.002 0.000 0.939 250 T CA 0.540 62.637 62.100 -0.004 0.000 0.910 250 T CB 1.017 69.883 68.868 -0.004 0.000 1.226 250 T HN 0.194 nan 8.240 nan 0.000 0.508 251 G N 1.412 110.210 108.800 -0.003 0.000 2.141 251 G HA2 -0.156 3.816 3.960 0.021 0.000 0.242 251 G HA3 -0.156 3.816 3.960 0.021 0.000 0.242 251 G C -0.387 174.513 174.900 -0.001 0.000 0.982 251 G CA 0.103 45.202 45.100 -0.002 0.000 0.662 251 G HN 0.620 nan 8.290 nan 0.000 0.527 252 D N 0.885 121.284 120.400 -0.002 0.000 2.313 252 D HA 0.360 5.013 4.640 0.021 0.000 0.247 252 D C 0.454 176.752 176.300 -0.003 0.000 1.094 252 D CA -0.013 53.987 54.000 -0.001 0.000 0.925 252 D CB 0.665 41.465 40.800 -0.001 0.000 1.188 252 D HN 0.440 nan 8.370 nan 0.000 0.430 253 E N 1.212 121.412 120.200 -0.001 0.000 2.044 253 E HA 0.121 4.484 4.350 0.021 0.000 0.282 253 E C -0.211 176.387 176.600 -0.003 0.000 1.031 253 E CA -0.584 55.815 56.400 -0.003 0.000 0.824 253 E CB 1.048 30.748 29.700 0.001 0.000 1.076 253 E HN 0.140 nan 8.360 nan 0.000 0.395 254 K N 4.159 124.555 120.400 -0.007 0.000 2.276 254 K HA 0.246 4.579 4.320 0.021 0.000 0.285 254 K C -2.664 173.933 176.600 -0.005 0.000 1.062 254 K CA -1.812 54.471 56.287 -0.007 0.000 0.918 254 K CB 0.619 33.112 32.500 -0.012 0.000 1.055 254 K HN 0.015 nan 8.250 nan 0.000 0.477 255 P HA 0.024 nan 4.420 nan 0.000 0.264 255 P C -0.853 176.447 177.300 -0.001 0.000 1.193 255 P CA 0.097 63.198 63.100 0.002 0.000 0.763 255 P CB 0.445 32.147 31.700 0.003 0.000 0.810 256 I N 1.839 122.410 120.570 0.003 0.000 2.752 256 I HA 0.266 4.449 4.170 0.021 0.000 0.295 256 I C -1.016 175.109 176.117 0.012 0.000 1.219 256 I CA -0.503 60.797 61.300 -0.001 0.000 1.030 256 I CB 2.315 40.306 38.000 -0.014 0.000 1.259 256 I HN 0.130 nan 8.210 nan 0.000 0.423 257 T N 5.915 120.472 114.554 0.005 0.000 2.770 257 T HA 0.427 4.790 4.350 0.021 0.000 0.283 257 T C -0.473 174.228 174.700 0.001 0.000 0.988 257 T CA -0.344 61.765 62.100 0.016 0.000 0.957 257 T CB 1.503 70.377 68.868 0.010 0.000 0.930 257 T HN 0.231 nan 8.240 nan 0.000 0.443 258 V N 3.272 123.198 119.914 0.019 0.000 2.465 258 V HA 0.387 4.520 4.120 0.021 0.000 0.279 258 V C 0.627 176.722 176.094 0.002 0.000 1.045 258 V CA -0.139 62.138 62.300 -0.039 0.000 0.938 258 V CB 1.542 33.265 31.823 -0.167 0.000 0.986 258 V HN 1.030 nan 8.190 nan 0.000 0.467 259 S N 2.188 117.874 115.700 -0.024 0.000 2.648 259 S HA 0.236 4.718 4.470 0.021 0.000 0.270 259 S C 0.102 174.699 174.600 -0.005 0.000 1.082 259 S CA -0.027 58.172 58.200 -0.001 0.000 1.116 259 S CB 1.084 64.285 63.200 0.002 0.000 1.040 259 S HN 0.418 nan 8.310 nan 0.000 0.572 260 V N 3.289 123.184 119.914 -0.032 0.000 2.667 260 V HA 0.391 4.523 4.120 0.021 0.000 0.308 260 V C -0.902 175.147 176.094 -0.075 0.000 1.048 260 V CA -1.103 61.183 62.300 -0.025 0.000 0.928 260 V CB 1.735 33.551 31.823 -0.012 0.000 1.004 260 V HN 0.244 nan 8.190 nan 0.000 0.444 261 D N 3.386 123.739 120.400 -0.078 0.000 2.358 261 D HA 0.071 4.724 4.640 0.021 0.000 0.258 261 D C 0.266 176.523 176.300 -0.072 0.000 1.223 261 D CA 0.021 53.959 54.000 -0.105 0.000 0.886 261 D CB 1.512 42.224 40.800 -0.146 0.000 1.120 261 D HN 0.800 nan 8.370 nan 0.000 0.482 262 D N 1.129 121.470 120.400 -0.099 0.000 2.340 262 D HA -0.019 4.633 4.640 0.021 0.000 0.220 262 D C 1.514 177.791 176.300 -0.038 0.000 1.039 262 D CA -0.220 53.732 54.000 -0.080 0.000 0.866 262 D CB -0.031 40.692 40.800 -0.128 0.000 0.913 262 D HN 0.444 nan 8.370 nan 0.000 0.523 263 G N 0.106 108.894 108.800 -0.020 0.000 2.986 263 G HA2 0.170 4.143 3.960 0.021 0.000 0.213 263 G HA3 0.170 4.143 3.960 0.021 0.000 0.213 263 G C 0.605 175.563 174.900 0.096 0.000 1.156 263 G CA -0.429 44.684 45.100 0.021 0.000 0.763 263 G HN 0.269 nan 8.290 nan 0.000 0.547 264 I N 1.896 122.519 120.570 0.089 0.000 2.598 264 I HA 0.155 4.338 4.170 0.021 0.000 0.284 264 I C 0.073 176.296 176.117 0.177 0.000 1.140 264 I CA 0.045 61.460 61.300 0.191 0.000 1.420 264 I CB 0.720 38.796 38.000 0.127 0.000 1.387 264 I HN -0.121 nan 8.210 nan 0.000 0.553 265 R N 7.561 128.196 120.500 0.225 0.000 2.396 265 R HA 0.270 4.622 4.340 0.021 0.000 0.292 265 R C -2.144 174.089 176.300 -0.112 0.000 1.240 265 R CA -1.772 54.272 56.100 -0.093 0.000 1.270 265 R CB 0.774 30.876 30.300 -0.330 0.000 1.108 265 R HN 0.337 nan 8.270 nan 0.000 0.573 266 P HA -0.083 nan 4.420 nan 0.000 0.225 266 P C 1.008 178.293 177.300 -0.024 0.000 1.148 266 P CA 1.149 64.257 63.100 0.013 0.000 0.779 266 P CB 0.277 31.991 31.700 0.023 0.000 0.780 267 T N -4.708 109.812 114.554 -0.056 0.000 3.169 267 T HA 0.040 4.402 4.350 0.021 0.000 0.250 267 T C 0.590 175.247 174.700 -0.072 0.000 1.111 267 T CA -0.185 61.884 62.100 -0.052 0.000 1.010 267 T CB -1.399 67.442 68.868 -0.045 0.000 0.984 267 T HN 0.118 nan 8.240 nan 0.000 0.537 268 T N 1.906 116.389 114.554 -0.119 0.000 2.870 268 T HA 0.494 4.856 4.350 0.021 0.000 0.300 268 T C 0.329 175.002 174.700 -0.045 0.000 0.989 268 T CA -0.509 61.516 62.100 -0.125 0.000 1.139 268 T CB 1.100 69.811 68.868 -0.261 0.000 0.920 268 T HN 0.507 nan 8.240 nan 0.000 0.537 269 T N 0.074 114.612 114.554 -0.027 0.000 2.716 269 T HA 0.488 4.850 4.350 0.021 0.000 0.286 269 T C 1.235 175.939 174.700 0.007 0.000 1.052 269 T CA -1.177 60.922 62.100 -0.002 0.000 1.024 269 T CB 0.831 69.697 68.868 -0.002 0.000 1.349 269 T HN 0.373 nan 8.240 nan 0.000 0.525 270 L N 0.460 121.692 121.223 0.016 0.000 2.131 270 L HA -0.000 4.352 4.340 0.021 0.000 0.210 270 L C 3.137 180.016 176.870 0.014 0.000 1.092 270 L CA 1.598 56.450 54.840 0.021 0.000 0.759 270 L CB -1.022 41.051 42.059 0.024 0.000 0.903 270 L HN 0.940 nan 8.230 nan 0.000 0.435 271 A N 0.542 123.366 122.820 0.007 0.000 1.834 271 A HA -0.272 4.061 4.320 0.021 0.000 0.216 271 A C 2.523 180.108 177.584 0.001 0.000 1.203 271 A CA 2.443 54.482 52.037 0.004 0.000 0.621 271 A CB -0.952 18.049 19.000 0.001 0.000 0.841 271 A HN 0.494 nan 8.150 nan 0.000 0.446 272 S N -0.468 115.228 115.700 -0.007 0.000 2.428 272 S HA 0.009 4.492 4.470 0.021 0.000 0.230 272 S C 1.911 176.506 174.600 -0.008 0.000 1.014 272 S CA 1.164 59.357 58.200 -0.012 0.000 0.957 272 S CB -0.618 62.568 63.200 -0.024 0.000 0.784 272 S HN 0.413 nan 8.310 nan 0.000 0.499 273 L N 1.276 122.497 121.223 -0.004 0.000 2.017 273 L HA 0.045 4.398 4.340 0.021 0.000 0.208 273 L C 2.420 179.300 176.870 0.017 0.000 1.073 273 L CA 1.184 56.028 54.840 0.007 0.000 0.745 273 L CB -1.006 41.065 42.059 0.019 0.000 0.894 273 L HN 0.554 nan 8.230 nan 0.000 0.432 274 G N -0.440 108.372 108.800 0.019 0.000 3.397 274 G HA2 0.009 3.982 3.960 0.021 0.000 0.248 274 G HA3 0.009 3.982 3.960 0.021 0.000 0.248 274 G C 0.997 175.907 174.900 0.017 0.000 1.284 274 G CA 0.027 45.140 45.100 0.023 0.000 1.570 274 G HN 0.346 nan 8.290 nan 0.000 0.587 275 K N -0.981 119.426 120.400 0.012 0.000 2.511 275 K HA 0.180 4.513 4.320 0.021 0.000 0.206 275 K C 0.040 176.645 176.600 0.008 0.000 1.333 275 K CA -0.431 55.860 56.287 0.008 0.000 0.957 275 K CB 0.564 33.065 32.500 0.002 0.000 1.172 275 K HN 0.164 nan 8.250 nan 0.000 0.547 276 L N 3.637 124.865 121.223 0.009 0.000 2.416 276 L HA 0.060 4.413 4.340 0.021 0.000 0.272 276 L C 0.380 177.258 176.870 0.013 0.000 1.161 276 L CA 0.211 55.056 54.840 0.008 0.000 0.845 276 L CB 0.269 42.332 42.059 0.007 0.000 1.119 276 L HN 0.035 nan 8.230 nan 0.000 0.464 277 K N 2.505 122.910 120.400 0.009 0.000 2.276 277 K HA 0.333 4.666 4.320 0.021 0.000 0.259 277 K C -2.407 174.203 176.600 0.016 0.000 1.001 277 K CA -1.732 54.562 56.287 0.012 0.000 0.927 277 K CB -0.411 32.092 32.500 0.006 0.000 0.969 277 K HN 0.244 nan 8.250 nan 0.000 0.490 278 P HA -0.112 nan 4.420 nan 0.000 0.265 278 P C 0.818 178.124 177.300 0.010 0.000 1.187 278 P CA -0.203 62.926 63.100 0.048 0.000 0.766 278 P CB 0.498 32.236 31.700 0.064 0.000 0.820 279 V N -0.762 119.144 119.914 -0.013 0.000 2.725 279 V HA -0.004 4.129 4.120 0.021 0.000 0.247 279 V C 1.107 176.987 176.094 -0.356 0.000 1.058 279 V CA 1.204 63.373 62.300 -0.218 0.000 1.080 279 V CB -1.272 30.339 31.823 -0.353 0.000 0.713 279 V HN 0.319 nan 8.190 nan 0.000 0.465 280 F N 0.240 120.226 119.950 0.060 0.000 2.468 280 F HA 0.425 4.963 4.527 0.017 0.000 0.250 280 F C 1.432 177.250 175.800 0.031 0.000 0.990 280 F CA 0.063 58.090 58.000 0.045 0.000 1.043 280 F CB -0.183 38.839 39.000 0.037 0.000 1.184 280 F HN -0.158 nan 8.300 nan 0.000 0.690 281 K N 0.628 121.181 120.400 0.255 0.000 2.120 281 K HA 0.082 4.414 4.320 0.021 0.000 0.245 281 K C 0.887 177.542 176.600 0.092 0.000 1.024 281 K CA -0.343 56.025 56.287 0.133 0.000 0.906 281 K CB 1.228 33.786 32.500 0.097 0.000 1.051 281 K HN -0.183 nan 8.250 nan 0.000 0.491 282 K N 0.806 121.243 120.400 0.063 0.000 1.973 282 K HA -0.075 4.258 4.320 0.021 0.000 0.210 282 K C 0.183 176.810 176.600 0.045 0.000 1.045 282 K CA 1.914 58.228 56.287 0.046 0.000 0.937 282 K CB -0.018 32.503 32.500 0.034 0.000 0.721 282 K HN 0.531 nan 8.250 nan 0.000 0.438 283 D N 0.501 120.926 120.400 0.041 0.000 2.706 283 D HA 0.177 4.829 4.640 0.021 0.000 0.236 283 D C -0.216 176.113 176.300 0.048 0.000 1.231 283 D CA 0.111 54.135 54.000 0.039 0.000 0.828 283 D CB -0.087 40.730 40.800 0.028 0.000 1.015 283 D HN 0.289 nan 8.370 nan 0.000 0.484 284 G N -0.005 108.835 108.800 0.067 0.000 2.415 284 G HA2 0.255 4.228 3.960 0.021 0.000 0.269 284 G HA3 0.255 4.228 3.960 0.021 0.000 0.269 284 G C 1.194 176.149 174.900 0.093 0.000 1.209 284 G CA -0.385 44.765 45.100 0.084 0.000 0.835 284 G HN 0.099 nan 8.290 nan 0.000 0.534 285 T N -1.628 112.982 114.554 0.092 0.000 3.100 285 T HA 0.063 4.426 4.350 0.021 0.000 0.253 285 T C 1.303 176.080 174.700 0.128 0.000 1.118 285 T CA 0.597 62.754 62.100 0.095 0.000 1.058 285 T CB -0.346 68.571 68.868 0.082 0.000 0.953 285 T HN 0.673 nan 8.240 nan 0.000 0.515 286 T N 0.952 115.610 114.554 0.174 0.000 2.856 286 T HA 0.568 4.931 4.350 0.021 0.000 0.292 286 T C -0.275 174.553 174.700 0.215 0.000 0.980 286 T CA -0.570 61.678 62.100 0.246 0.000 1.091 286 T CB 1.386 70.483 68.868 0.383 0.000 0.936 286 T HN 0.173 nan 8.240 nan 0.000 0.503 287 T N 1.232 115.893 114.554 0.178 0.000 2.864 287 T HA 0.651 5.014 4.350 0.021 0.000 0.289 287 T C 1.500 176.250 174.700 0.083 0.000 1.082 287 T CA -0.399 61.763 62.100 0.103 0.000 1.009 287 T CB 1.351 70.264 68.868 0.074 0.000 1.234 287 T HN 0.707 nan 8.240 nan 0.000 0.526 288 A N 0.217 123.056 122.820 0.031 0.000 2.121 288 A HA 0.194 4.526 4.320 0.021 0.000 0.218 288 A C 2.081 179.681 177.584 0.025 0.000 1.154 288 A CA 1.684 53.730 52.037 0.014 0.000 0.679 288 A CB -1.039 17.958 19.000 -0.005 0.000 0.795 288 A HN 0.893 nan 8.150 nan 0.000 0.458 289 G N 0.638 109.461 108.800 0.039 0.000 2.459 289 G HA2 -0.083 3.889 3.960 0.021 0.000 0.213 289 G HA3 -0.083 3.889 3.960 0.021 0.000 0.213 289 G C 0.923 175.862 174.900 0.066 0.000 1.155 289 G CA 0.721 45.851 45.100 0.050 0.000 0.811 289 G HN 0.716 nan 8.290 nan 0.000 0.534 290 N N 0.321 119.064 118.700 0.071 0.000 2.279 290 N HA 0.151 4.904 4.740 0.021 0.000 0.226 290 N C 0.038 175.580 175.510 0.053 0.000 1.126 290 N CA 0.044 53.139 53.050 0.075 0.000 0.846 290 N CB 0.321 38.873 38.487 0.108 0.000 1.050 290 N HN 0.231 nan 8.380 nan 0.000 0.502 291 S N -1.772 113.919 115.700 -0.016 0.000 2.569 291 S HA 0.684 5.166 4.470 0.021 0.000 0.280 291 S C -0.681 173.782 174.600 -0.229 0.000 1.111 291 S CA -0.793 57.271 58.200 -0.226 0.000 0.887 291 S CB 1.456 64.512 63.200 -0.240 0.000 1.095 291 S HN 0.055 nan 8.310 nan 0.000 0.476 292 S N 1.644 117.131 115.700 -0.355 0.000 2.586 292 S HA 0.504 4.987 4.470 0.021 0.000 0.274 292 S C -0.426 174.107 174.600 -0.111 0.000 1.281 292 S CA -0.677 57.406 58.200 -0.195 0.000 1.035 292 S CB 0.740 63.820 63.200 -0.200 0.000 0.962 292 S HN 0.722 nan 8.310 nan 0.000 0.512 293 Q N 0.909 120.693 119.800 -0.027 0.000 2.226 293 Q HA 0.475 4.828 4.340 0.021 0.000 0.256 293 Q C -0.709 175.312 176.000 0.036 0.000 0.962 293 Q CA -0.645 55.164 55.803 0.010 0.000 0.887 293 Q CB 0.892 29.637 28.738 0.012 0.000 1.282 293 Q HN 0.493 nan 8.270 nan 0.000 0.449 294 V N 2.064 121.994 119.914 0.027 0.000 2.493 294 V HA 0.111 4.243 4.120 0.021 0.000 0.292 294 V C -0.170 175.925 176.094 0.002 0.000 1.016 294 V CA 0.336 62.632 62.300 -0.006 0.000 1.097 294 V CB 0.169 31.980 31.823 -0.019 0.000 0.947 294 V HN 0.655 nan 8.190 nan 0.000 0.479 295 S N 3.306 118.999 115.700 -0.011 0.000 2.537 295 S HA 0.432 4.915 4.470 0.021 0.000 0.301 295 S C -0.579 174.036 174.600 0.026 0.000 1.092 295 S CA -0.797 57.412 58.200 0.016 0.000 1.048 295 S CB 1.431 64.640 63.200 0.016 0.000 1.053 295 S HN 0.785 nan 8.310 nan 0.000 0.501 296 D N 1.280 121.734 120.400 0.090 0.000 2.345 296 D HA 0.662 5.315 4.640 0.021 0.000 0.247 296 D C 0.495 176.879 176.300 0.140 0.000 1.108 296 D CA 0.615 54.684 54.000 0.114 0.000 0.894 296 D CB 1.235 42.168 40.800 0.221 0.000 1.203 296 D HN 0.757 nan 8.370 nan 0.000 0.430 297 G N -0.822 107.980 108.800 0.004 0.000 2.321 297 G HA2 0.587 4.559 3.960 0.021 0.000 0.298 297 G HA3 0.587 4.559 3.960 0.021 0.000 0.298 297 G C -1.910 172.946 174.900 -0.073 0.000 1.385 297 G CA -0.210 44.872 45.100 -0.030 0.000 0.856 297 G HN 0.600 nan 8.290 nan 0.000 0.584 298 A N -1.215 121.563 122.820 -0.071 0.000 2.515 298 A HA 1.060 5.393 4.320 0.021 0.000 0.296 298 A C 0.102 177.671 177.584 -0.023 0.000 1.094 298 A CA 0.099 52.103 52.037 -0.054 0.000 0.718 298 A CB 1.935 20.891 19.000 -0.073 0.000 1.307 298 A HN 2.352 nan 8.150 nan 0.000 0.408 299 G N -1.084 107.709 108.800 -0.013 0.000 2.672 299 G HA2 0.870 4.843 3.960 0.021 0.000 0.292 299 G HA3 0.870 4.843 3.960 0.021 0.000 0.292 299 G C -0.924 173.980 174.900 0.008 0.000 1.375 299 G CA 0.005 45.109 45.100 0.007 0.000 0.890 299 G HN 1.990 nan 8.290 nan 0.000 0.476 300 A N -0.358 122.477 122.820 0.025 0.000 2.566 300 A HA 0.747 5.080 4.320 0.021 0.000 0.297 300 A C -1.524 176.071 177.584 0.018 0.000 1.059 300 A CA -0.489 51.560 52.037 0.021 0.000 0.691 300 A CB 1.890 20.910 19.000 0.034 0.000 1.282 300 A HN 1.434 nan 8.150 nan 0.000 0.401 301 V N 2.244 122.161 119.914 0.005 0.000 2.483 301 V HA 0.473 4.605 4.120 0.021 0.000 0.297 301 V C -0.814 175.289 176.094 0.015 0.000 1.027 301 V CA -0.469 61.822 62.300 -0.014 0.000 0.855 301 V CB 1.481 33.283 31.823 -0.036 0.000 0.995 301 V HN 0.858 nan 8.190 nan 0.000 0.424 302 L N 6.805 128.039 121.223 0.019 0.000 2.261 302 L HA 0.607 4.960 4.340 0.021 0.000 0.289 302 L C -0.738 176.158 176.870 0.043 0.000 1.059 302 L CA 0.373 55.240 54.840 0.045 0.000 0.816 302 L CB 0.608 42.704 42.059 0.062 0.000 1.191 302 L HN 0.534 nan 8.230 nan 0.000 0.431 303 L N 6.794 128.057 121.223 0.066 0.000 2.334 303 L HA 0.737 5.090 4.340 0.021 0.000 0.276 303 L C 0.013 176.933 176.870 0.084 0.000 1.014 303 L CA -0.210 54.675 54.840 0.075 0.000 0.815 303 L CB 1.738 43.852 42.059 0.091 0.000 1.268 303 L HN 0.750 nan 8.230 nan 0.000 0.428 304 M N -0.087 119.553 119.600 0.067 0.000 2.721 304 M HA 0.540 5.032 4.480 0.021 0.000 0.271 304 M C -1.119 175.207 176.300 0.044 0.000 1.259 304 M CA -1.034 54.307 55.300 0.068 0.000 0.835 304 M CB 1.948 34.589 32.600 0.068 0.000 1.689 304 M HN 0.227 nan 8.290 nan 0.000 0.470 305 K N 1.023 121.447 120.400 0.039 0.000 2.382 305 K HA 0.148 4.481 4.320 0.021 0.000 0.275 305 K C 0.998 177.614 176.600 0.027 0.000 1.009 305 K CA 0.014 56.315 56.287 0.022 0.000 0.970 305 K CB 1.002 33.511 32.500 0.015 0.000 0.934 305 K HN 0.803 nan 8.250 nan 0.000 0.479 306 R N 1.952 122.466 120.500 0.024 0.000 2.105 306 R HA -0.175 4.178 4.340 0.021 0.000 0.239 306 R C 1.761 178.074 176.300 0.021 0.000 1.135 306 R CA 2.366 58.480 56.100 0.025 0.000 0.967 306 R CB -0.209 30.106 30.300 0.025 0.000 0.861 306 R HN 0.769 nan 8.270 nan 0.000 0.442 307 S N 0.192 115.904 115.700 0.019 0.000 2.383 307 S HA -0.128 4.355 4.470 0.021 0.000 0.227 307 S C 2.103 176.716 174.600 0.021 0.000 1.026 307 S CA 1.081 59.292 58.200 0.018 0.000 0.981 307 S CB -0.606 62.603 63.200 0.015 0.000 0.818 307 S HN 0.340 nan 8.310 nan 0.000 0.472 308 V N 1.247 121.177 119.914 0.026 0.000 2.667 308 V HA 0.211 4.344 4.120 0.021 0.000 0.252 308 V C 2.448 178.559 176.094 0.029 0.000 1.065 308 V CA 1.435 63.753 62.300 0.030 0.000 1.083 308 V CB -1.044 30.803 31.823 0.039 0.000 0.692 308 V HN 0.566 nan 8.190 nan 0.000 0.468 309 A N -0.075 122.762 122.820 0.027 0.000 1.929 309 A HA 0.002 4.335 4.320 0.021 0.000 0.216 309 A C 2.232 179.827 177.584 0.019 0.000 1.176 309 A CA 1.855 53.907 52.037 0.024 0.000 0.628 309 A CB -0.473 18.541 19.000 0.024 0.000 0.816 309 A HN 0.549 nan 8.150 nan 0.000 0.444 310 M N -0.306 119.304 119.600 0.018 0.000 2.086 310 M HA -0.244 4.249 4.480 0.021 0.000 0.261 310 M C 2.440 178.748 176.300 0.014 0.000 1.067 310 M CA 2.131 57.439 55.300 0.014 0.000 1.116 310 M CB -0.339 32.269 32.600 0.013 0.000 1.348 310 M HN 0.699 nan 8.290 nan 0.000 0.407 311 Q N 0.103 119.913 119.800 0.015 0.000 2.369 311 Q HA -0.088 4.265 4.340 0.021 0.000 0.206 311 Q C 1.217 177.225 176.000 0.015 0.000 0.963 311 Q CA 1.391 57.202 55.803 0.015 0.000 0.894 311 Q CB -0.292 28.456 28.738 0.016 0.000 0.965 311 Q HN 0.353 nan 8.270 nan 0.000 0.475 312 K N -0.079 120.331 120.400 0.017 0.000 2.404 312 K HA 0.193 4.526 4.320 0.021 0.000 0.194 312 K C 0.375 176.984 176.600 0.014 0.000 1.023 312 K CA 0.385 56.682 56.287 0.017 0.000 1.094 312 K CB 0.280 32.792 32.500 0.021 0.000 0.841 312 K HN 0.438 nan 8.250 nan 0.000 0.523 313 G N 2.069 110.877 108.800 0.013 0.000 2.246 313 G HA2 -0.255 3.718 3.960 0.021 0.000 0.273 313 G HA3 -0.255 3.718 3.960 0.021 0.000 0.273 313 G C -0.263 174.644 174.900 0.012 0.000 1.055 313 G CA -0.063 45.044 45.100 0.011 0.000 0.851 313 G HN 0.168 nan 8.290 nan 0.000 0.500 314 L N 0.442 121.674 121.223 0.014 0.000 2.287 314 L HA 0.414 4.766 4.340 0.021 0.000 0.287 314 L C -1.793 175.083 176.870 0.011 0.000 1.022 314 L CA -2.224 52.625 54.840 0.015 0.000 0.814 314 L CB 1.599 43.670 42.059 0.019 0.000 1.217 314 L HN -0.087 nan 8.230 nan 0.000 0.420 315 P HA 0.036 nan 4.420 nan 0.000 0.268 315 P C -0.615 176.681 177.300 -0.006 0.000 1.204 315 P CA -0.256 62.844 63.100 0.001 0.000 0.768 315 P CB 0.636 32.337 31.700 0.002 0.000 0.842 316 V N 4.858 124.766 119.914 -0.010 0.000 2.455 316 V HA 0.000 4.133 4.120 0.021 0.000 0.273 316 V C 1.545 177.615 176.094 -0.041 0.000 1.045 316 V CA -0.006 62.285 62.300 -0.016 0.000 0.976 316 V CB 0.781 32.601 31.823 -0.004 0.000 0.993 316 V HN 0.541 nan 8.190 nan 0.000 0.475 317 L N 5.151 126.332 121.223 -0.070 0.000 2.044 317 L HA 0.396 4.748 4.340 0.021 0.000 0.205 317 L C 1.031 177.830 176.870 -0.119 0.000 1.075 317 L CA 2.031 56.792 54.840 -0.132 0.000 0.747 317 L CB -0.301 41.625 42.059 -0.223 0.000 0.903 317 L HN 0.767 nan 8.230 nan 0.000 0.435 318 G N -2.251 106.503 108.800 -0.077 0.000 2.695 318 G HA2 0.547 4.519 3.960 0.021 0.000 0.290 318 G HA3 0.547 4.519 3.960 0.021 0.000 0.290 318 G C -2.022 172.922 174.900 0.073 0.000 1.410 318 G CA -0.378 44.711 45.100 -0.018 0.000 0.844 318 G HN -0.130 nan 8.290 nan 0.000 0.478 319 V N 0.877 120.880 119.914 0.147 0.000 2.409 319 V HA 0.389 4.521 4.120 0.021 0.000 0.291 319 V C -0.627 175.647 176.094 0.299 0.000 1.020 319 V CA -0.611 61.798 62.300 0.182 0.000 0.848 319 V CB 1.523 33.429 31.823 0.139 0.000 0.990 319 V HN 0.663 nan 8.190 nan 0.000 0.430 320 F N 5.556 125.554 119.950 0.080 0.000 2.434 320 F HA 0.307 4.846 4.527 0.021 0.000 0.358 320 F C 1.415 177.202 175.800 -0.021 0.000 1.136 320 F CA -0.679 57.261 58.000 -0.100 0.000 1.157 320 F CB 0.507 39.336 39.000 -0.285 0.000 1.167 320 F HN 0.558 nan 8.300 nan 0.000 0.539 321 R N 2.083 122.806 120.500 0.372 0.000 2.048 321 R HA 0.090 4.443 4.340 0.021 0.000 0.224 321 R C 0.569 177.043 176.300 0.290 0.000 1.163 321 R CA 1.179 57.441 56.100 0.269 0.000 0.956 321 R CB -0.691 29.708 30.300 0.164 0.000 0.849 321 R HN 0.635 nan 8.270 nan 0.000 0.435 322 T N -2.872 111.841 114.554 0.264 0.000 2.868 322 T HA 0.598 4.960 4.350 0.021 0.000 0.306 322 T C -1.192 173.679 174.700 0.285 0.000 1.224 322 T CA -0.813 61.344 62.100 0.093 0.000 1.012 322 T CB 1.954 70.800 68.868 -0.037 0.000 1.221 322 T HN 0.036 nan 8.240 nan 0.000 0.499 323 F N 1.136 121.069 119.950 -0.028 0.000 2.561 323 F HA 0.778 5.318 4.527 0.020 0.000 0.313 323 F C -1.073 174.720 175.800 -0.012 0.000 1.126 323 F CA -0.639 57.408 58.000 0.079 0.000 0.918 323 F CB 1.687 40.778 39.000 0.150 0.000 1.199 323 F HN 1.099 nan 8.300 nan 0.000 0.444 324 A N 4.175 126.591 122.820 -0.674 0.000 2.355 324 A HA 0.927 5.259 4.320 0.021 0.000 0.317 324 A C -1.496 175.571 177.584 -0.862 0.000 1.094 324 A CA -0.281 51.414 52.037 -0.570 0.000 0.764 324 A CB 1.082 19.905 19.000 -0.295 0.000 1.230 324 A HN 1.376 nan 8.150 nan 0.000 0.448 325 A N 1.637 124.151 122.820 -0.510 0.000 2.343 325 A HA 0.730 5.063 4.320 0.021 0.000 0.316 325 A C -0.286 177.191 177.584 -0.178 0.000 1.104 325 A CA -0.298 51.566 52.037 -0.288 0.000 0.768 325 A CB 0.957 19.952 19.000 -0.009 0.000 1.213 325 A HN 2.108 nan 8.150 nan 0.000 0.456 326 V N 0.191 119.977 119.914 -0.213 0.000 2.680 326 V HA 0.942 5.074 4.120 0.021 0.000 0.309 326 V C 0.292 176.102 176.094 -0.473 0.000 1.052 326 V CA -0.250 61.851 62.300 -0.331 0.000 0.908 326 V CB 1.467 33.149 31.823 -0.236 0.000 1.001 326 V HN 1.276 nan 8.190 nan 0.000 0.431 327 G N 2.547 110.766 108.800 -0.968 0.000 2.322 327 G HA2 0.591 4.564 3.960 0.021 0.000 0.309 327 G HA3 0.591 4.564 3.960 0.021 0.000 0.309 327 G C -0.231 174.448 174.900 -0.367 0.000 1.121 327 G CA -0.069 44.565 45.100 -0.777 0.000 0.886 327 G HN 1.632 nan 8.290 nan 0.000 0.447 328 V N 0.582 120.394 119.914 -0.171 0.000 3.109 328 V HA 0.517 4.650 4.120 0.021 0.000 0.317 328 V C 0.320 176.388 176.094 -0.043 0.000 1.074 328 V CA -1.305 60.939 62.300 -0.093 0.000 1.033 328 V CB 1.791 33.579 31.823 -0.058 0.000 1.111 328 V HN 0.573 nan 8.190 nan 0.000 0.458 329 D N 3.301 123.689 120.400 -0.020 0.000 2.502 329 D HA 0.077 4.729 4.640 0.021 0.000 0.249 329 D C -1.314 174.986 176.300 -0.000 0.000 1.188 329 D CA -1.037 52.963 54.000 -0.000 0.000 0.890 329 D CB 1.672 42.479 40.800 0.012 0.000 1.140 329 D HN 0.557 nan 8.370 nan 0.000 0.505 330 P HA -0.104 nan 4.420 nan 0.000 0.222 330 P C 0.812 178.106 177.300 -0.010 0.000 1.147 330 P CA 0.687 63.788 63.100 0.001 0.000 0.790 330 P CB 0.170 31.876 31.700 0.011 0.000 0.780 331 A N -0.525 122.289 122.820 -0.009 0.000 2.167 331 A HA 0.075 4.408 4.320 0.021 0.000 0.214 331 A C 1.405 178.973 177.584 -0.026 0.000 1.151 331 A CA 0.545 52.570 52.037 -0.020 0.000 0.735 331 A CB -0.764 18.224 19.000 -0.020 0.000 0.802 331 A HN 0.212 nan 8.150 nan 0.000 0.467 332 I N -0.202 120.361 120.570 -0.011 0.000 2.862 332 I HA 0.283 4.465 4.170 0.021 0.000 0.285 332 I C -0.445 175.659 176.117 -0.022 0.000 1.339 332 I CA 0.003 61.302 61.300 -0.001 0.000 1.002 332 I CB 0.792 38.834 38.000 0.069 0.000 1.618 332 I HN 0.112 nan 8.210 nan 0.000 0.593 333 M N 2.132 121.705 119.600 -0.044 0.000 2.288 333 M HA 0.531 5.023 4.480 0.021 0.000 0.334 333 M C 1.201 177.454 176.300 -0.078 0.000 1.150 333 M CA 0.650 55.919 55.300 -0.052 0.000 1.118 333 M CB 1.338 33.910 32.600 -0.047 0.000 1.501 333 M HN 0.649 nan 8.290 nan 0.000 0.462 334 G N 2.363 111.125 108.800 -0.063 0.000 2.144 334 G HA2 -0.211 3.761 3.960 0.021 0.000 0.218 334 G HA3 -0.211 3.761 3.960 0.021 0.000 0.218 334 G C 0.193 175.063 174.900 -0.050 0.000 0.988 334 G CA 0.348 45.408 45.100 -0.066 0.000 0.659 334 G HN 0.873 nan 8.290 nan 0.000 0.522 335 I N -1.789 118.753 120.570 -0.046 0.000 3.914 335 I HA 0.591 4.774 4.170 0.021 0.000 0.333 335 I C 1.783 177.921 176.117 0.036 0.000 1.449 335 I CA 0.528 61.828 61.300 0.000 0.000 1.135 335 I CB 0.003 37.980 38.000 -0.039 0.000 1.073 335 I HN 0.032 nan 8.210 nan 0.000 0.401 336 G N 2.871 111.680 108.800 0.016 0.000 2.553 336 G HA2 -0.183 3.789 3.960 0.021 0.000 0.218 336 G HA3 -0.183 3.789 3.960 0.021 0.000 0.218 336 G C -0.406 174.499 174.900 0.008 0.000 1.195 336 G CA 1.384 46.487 45.100 0.004 0.000 0.779 336 G HN 0.379 nan 8.290 nan 0.000 0.577 337 P HA -0.130 nan 4.420 nan 0.000 0.217 337 P C 2.024 179.326 177.300 0.005 0.000 1.151 337 P CA 2.152 65.275 63.100 0.038 0.000 0.849 337 P CB -0.180 31.562 31.700 0.069 0.000 0.787 338 A N -1.315 121.501 122.820 -0.006 0.000 2.067 338 A HA -0.053 4.279 4.320 0.021 0.000 0.217 338 A C 2.133 179.685 177.584 -0.053 0.000 1.156 338 A CA 1.242 53.245 52.037 -0.057 0.000 0.683 338 A CB -1.193 17.753 19.000 -0.090 0.000 0.808 338 A HN 0.071 nan 8.150 nan 0.000 0.455 339 V N -0.762 119.130 119.914 -0.037 0.000 2.599 339 V HA -0.032 4.101 4.120 0.021 0.000 0.245 339 V C 2.896 178.950 176.094 -0.068 0.000 1.046 339 V CA 1.380 63.648 62.300 -0.054 0.000 1.065 339 V CB -0.897 30.891 31.823 -0.059 0.000 0.703 339 V HN 0.521 nan 8.190 nan 0.000 0.464 340 A N 0.268 123.048 122.820 -0.067 0.000 1.898 340 A HA -0.118 4.215 4.320 0.021 0.000 0.216 340 A C 2.184 179.732 177.584 -0.060 0.000 1.181 340 A CA 1.594 53.578 52.037 -0.089 0.000 0.620 340 A CB -0.497 18.448 19.000 -0.092 0.000 0.819 340 A HN 0.450 nan 8.150 nan 0.000 0.442 341 I N 0.473 121.035 120.570 -0.013 0.000 2.091 341 I HA -0.196 3.986 4.170 0.021 0.000 0.239 341 I C -0.344 175.781 176.117 0.013 0.000 1.061 341 I CA 1.974 63.295 61.300 0.036 0.000 1.317 341 I CB -0.862 37.186 38.000 0.081 0.000 1.031 341 I HN 0.283 nan 8.210 nan 0.000 0.401 342 P HA -0.091 nan 4.420 nan 0.000 0.222 342 P C 1.286 178.558 177.300 -0.046 0.000 1.153 342 P CA 1.658 64.742 63.100 -0.026 0.000 0.798 342 P CB 0.006 31.683 31.700 -0.039 0.000 0.796 343 A N 1.007 123.790 122.820 -0.061 0.000 1.877 343 A HA -0.045 4.288 4.320 0.021 0.000 0.216 343 A C 2.508 180.040 177.584 -0.088 0.000 1.186 343 A CA 2.226 54.215 52.037 -0.079 0.000 0.620 343 A CB -1.565 17.375 19.000 -0.100 0.000 0.822 343 A HN 0.221 nan 8.150 nan 0.000 0.443 344 A N -0.796 121.970 122.820 -0.091 0.000 1.930 344 A HA 0.048 4.381 4.320 0.021 0.000 0.217 344 A C 2.230 179.773 177.584 -0.067 0.000 1.175 344 A CA 1.684 53.671 52.037 -0.083 0.000 0.627 344 A CB -0.838 18.120 19.000 -0.070 0.000 0.815 344 A HN 0.362 nan 8.150 nan 0.000 0.443 345 V N 0.303 120.183 119.914 -0.057 0.000 2.358 345 V HA -0.249 3.884 4.120 0.021 0.000 0.246 345 V C 2.550 178.586 176.094 -0.096 0.000 1.047 345 V CA 2.320 64.573 62.300 -0.079 0.000 1.035 345 V CB -0.568 31.229 31.823 -0.044 0.000 0.658 345 V HN 0.697 nan 8.190 nan 0.000 0.452 346 K N 0.401 120.756 120.400 -0.075 0.000 2.057 346 K HA -0.189 4.144 4.320 0.021 0.000 0.207 346 K C 2.123 178.675 176.600 -0.080 0.000 1.049 346 K CA 1.679 57.922 56.287 -0.073 0.000 0.931 346 K CB -0.320 32.144 32.500 -0.061 0.000 0.714 346 K HN 0.424 nan 8.250 nan 0.000 0.440 347 A N 0.850 123.620 122.820 -0.083 0.000 2.019 347 A HA -0.030 4.302 4.320 0.021 0.000 0.219 347 A C 2.128 179.659 177.584 -0.089 0.000 1.164 347 A CA 1.564 53.549 52.037 -0.087 0.000 0.644 347 A CB -0.532 18.410 19.000 -0.097 0.000 0.805 347 A HN 0.469 nan 8.150 nan 0.000 0.449 348 A N -1.359 121.402 122.820 -0.099 0.000 2.239 348 A HA 0.378 4.711 4.320 0.021 0.000 0.209 348 A C 1.783 179.293 177.584 -0.125 0.000 1.171 348 A CA 1.170 53.139 52.037 -0.113 0.000 0.768 348 A CB -1.165 17.738 19.000 -0.161 0.000 0.790 348 A HN 1.874 nan 8.150 nan 0.000 0.478 349 G N -1.427 107.311 108.800 -0.104 0.000 2.198 349 G HA2 -0.230 3.743 3.960 0.021 0.000 0.260 349 G HA3 -0.230 3.743 3.960 0.021 0.000 0.260 349 G C -0.005 174.827 174.900 -0.113 0.000 1.025 349 G CA 0.743 45.790 45.100 -0.088 0.000 0.769 349 G HN 0.496 nan 8.290 nan 0.000 0.507 350 L N -1.028 120.102 121.223 -0.154 0.000 2.271 350 L HA 0.754 5.107 4.340 0.021 0.000 0.265 350 L C 0.253 177.050 176.870 -0.123 0.000 1.013 350 L CA -1.299 53.426 54.840 -0.192 0.000 0.820 350 L CB 1.279 43.109 42.059 -0.381 0.000 1.352 350 L HN 0.030 nan 8.230 nan 0.000 0.443 351 E N 0.258 120.397 120.200 -0.101 0.000 2.235 351 E HA 0.287 4.649 4.350 0.021 0.000 0.265 351 E C 0.658 177.242 176.600 -0.026 0.000 0.940 351 E CA -0.667 55.703 56.400 -0.050 0.000 0.819 351 E CB 2.350 32.035 29.700 -0.025 0.000 1.206 351 E HN 0.499 nan 8.360 nan 0.000 0.409 352 L N 0.819 122.050 121.223 0.013 0.000 2.081 352 L HA -0.230 4.123 4.340 0.021 0.000 0.212 352 L C 1.418 178.365 176.870 0.128 0.000 1.080 352 L CA 1.308 56.199 54.840 0.084 0.000 0.754 352 L CB -0.142 41.955 42.059 0.062 0.000 0.893 352 L HN 0.460 nan 8.230 nan 0.000 0.433 353 D N -0.413 120.032 120.400 0.076 0.000 2.350 353 D HA -0.144 4.508 4.640 0.021 0.000 0.216 353 D C 1.578 177.932 176.300 0.090 0.000 0.968 353 D CA 0.765 54.817 54.000 0.086 0.000 0.894 353 D CB -0.098 40.733 40.800 0.052 0.000 0.909 353 D HN 0.366 nan 8.370 nan 0.000 0.520 354 D N 0.158 120.595 120.400 0.062 0.000 2.269 354 D HA -0.050 4.602 4.640 0.021 0.000 0.208 354 D C 0.778 177.173 176.300 0.157 0.000 0.963 354 D CA 0.286 54.341 54.000 0.092 0.000 0.864 354 D CB 0.660 41.447 40.800 -0.022 0.000 0.936 354 D HN 0.180 nan 8.370 nan 0.000 0.505 355 I N 2.379 122.988 120.570 0.065 0.000 2.396 355 I HA -0.015 4.168 4.170 0.021 0.000 0.289 355 I C 1.237 177.338 176.117 -0.026 0.000 1.056 355 I CA 0.016 61.291 61.300 -0.041 0.000 1.365 355 I CB 0.906 38.681 38.000 -0.375 0.000 1.407 355 I HN -0.166 nan 8.210 nan 0.000 0.509 356 D N 5.580 125.979 120.400 -0.001 0.000 2.162 356 D HA 0.099 4.752 4.640 0.021 0.000 0.205 356 D C 0.678 176.976 176.300 -0.005 0.000 0.964 356 D CA 1.157 55.169 54.000 0.020 0.000 0.847 356 D CB 0.759 41.570 40.800 0.019 0.000 0.988 356 D HN 0.327 nan 8.370 nan 0.000 0.480 357 L N -0.222 120.929 121.223 -0.120 0.000 2.341 357 L HA 0.431 4.784 4.340 0.021 0.000 0.267 357 L C -1.227 175.480 176.870 -0.272 0.000 1.009 357 L CA -0.775 54.028 54.840 -0.062 0.000 0.819 357 L CB 2.229 44.282 42.059 -0.009 0.000 1.323 357 L HN -0.219 nan 8.230 nan 0.000 0.425 358 F N 0.465 120.468 119.950 0.088 0.000 2.547 358 F HA 0.378 4.918 4.527 0.022 0.000 0.316 358 F C -0.031 175.833 175.800 0.107 0.000 1.121 358 F CA -0.696 57.364 58.000 0.100 0.000 0.911 358 F CB 2.137 41.191 39.000 0.091 0.000 1.179 358 F HN 0.244 nan 8.300 nan 0.000 0.443 359 E N 5.075 125.434 120.200 0.266 0.000 2.149 359 E HA 0.420 4.783 4.350 0.021 0.000 0.255 359 E C -0.832 175.904 176.600 0.226 0.000 0.888 359 E CA -0.161 56.361 56.400 0.203 0.000 0.742 359 E CB 1.898 31.672 29.700 0.122 0.000 1.164 359 E HN 0.520 nan 8.360 nan 0.000 0.422 360 I N 2.057 122.780 120.570 0.255 0.000 2.406 360 I HA 0.201 4.383 4.170 0.021 0.000 0.290 360 I C 0.721 176.961 176.117 0.205 0.000 0.999 360 I CA -0.682 60.776 61.300 0.263 0.000 1.124 360 I CB 1.552 39.749 38.000 0.328 0.000 1.289 360 I HN 0.211 nan 8.210 nan 0.000 0.441 361 N N 5.327 124.116 118.700 0.148 0.000 2.454 361 N HA 0.017 4.769 4.740 0.021 0.000 0.260 361 N C -0.217 175.299 175.510 0.009 0.000 1.218 361 N CA 0.077 53.156 53.050 0.048 0.000 0.904 361 N CB 0.698 39.209 38.487 0.040 0.000 1.065 361 N HN 0.634 nan 8.380 nan 0.000 0.462 362 E N 2.761 122.862 120.200 -0.166 0.000 2.598 362 E HA 0.116 4.478 4.350 0.021 0.000 0.233 362 E C 0.599 177.043 176.600 -0.260 0.000 1.173 362 E CA -0.420 55.813 56.400 -0.277 0.000 1.473 362 E CB 0.491 29.894 29.700 -0.495 0.000 1.398 362 E HN 0.647 nan 8.360 nan 0.000 0.431 363 A N 0.759 123.422 122.820 -0.261 0.000 1.933 363 A HA -0.060 4.273 4.320 0.021 0.000 0.218 363 A C 0.414 177.603 177.584 -0.659 0.000 1.175 363 A CA 1.139 52.880 52.037 -0.494 0.000 0.628 363 A CB 0.023 18.791 19.000 -0.386 0.000 0.814 363 A HN 0.275 nan 8.150 nan 0.000 0.444 364 F N -3.552 116.378 119.950 -0.033 0.000 2.574 364 F HA 0.567 5.103 4.527 0.015 0.000 0.313 364 F C 0.946 176.800 175.800 0.090 0.000 1.130 364 F CA -0.395 57.624 58.000 0.032 0.000 0.936 364 F CB 1.670 40.688 39.000 0.030 0.000 1.219 364 F HN 0.033 nan 8.300 nan 0.000 0.445 365 A N 1.456 124.423 122.820 0.246 0.000 1.898 365 A HA -0.113 4.219 4.320 0.021 0.000 0.216 365 A C 2.220 179.974 177.584 0.284 0.000 1.181 365 A CA 2.007 54.203 52.037 0.267 0.000 0.620 365 A CB -0.957 18.159 19.000 0.193 0.000 0.819 365 A HN 0.828 nan 8.150 nan 0.000 0.442 366 S N 0.164 116.005 115.700 0.236 0.000 2.380 366 S HA -0.403 4.080 4.470 0.021 0.000 0.229 366 S C 2.108 176.808 174.600 0.167 0.000 1.050 366 S CA 1.810 60.114 58.200 0.173 0.000 1.100 366 S CB -0.914 62.361 63.200 0.125 0.000 0.984 366 S HN 0.701 nan 8.310 nan 0.000 0.434 367 Q N 0.182 120.090 119.800 0.181 0.000 2.061 367 Q HA -0.200 4.152 4.340 0.021 0.000 0.204 367 Q C 2.054 178.179 176.000 0.207 0.000 0.984 367 Q CA 1.878 57.778 55.803 0.161 0.000 0.846 367 Q CB -0.310 28.533 28.738 0.174 0.000 0.902 367 Q HN 0.686 nan 8.270 nan 0.000 0.421 368 F N 0.425 120.431 119.950 0.095 0.000 2.128 368 F HA -0.128 4.409 4.527 0.017 0.000 0.295 368 F C 1.994 177.813 175.800 0.032 0.000 1.100 368 F CA 1.160 59.193 58.000 0.055 0.000 1.260 368 F CB -0.401 38.623 39.000 0.039 0.000 1.009 368 F HN -0.108 nan 8.300 nan 0.000 0.476 369 V N 0.076 119.932 119.914 -0.096 0.000 2.343 369 V HA -0.303 3.829 4.120 0.021 0.000 0.247 369 V C 2.126 178.111 176.094 -0.181 0.000 1.051 369 V CA 2.175 64.355 62.300 -0.200 0.000 1.036 369 V CB -1.112 30.721 31.823 0.017 0.000 0.654 369 V HN 0.580 nan 8.190 nan 0.000 0.451 370 Y N 0.625 120.822 120.300 -0.173 0.000 2.014 370 Y HA -0.383 4.179 4.550 0.019 0.000 0.272 370 Y C 2.650 178.385 175.900 -0.275 0.000 1.164 370 Y CA 2.185 60.152 58.100 -0.221 0.000 1.114 370 Y CB -0.991 37.336 38.460 -0.223 0.000 0.961 370 Y HN 0.261 nan 8.280 nan 0.000 0.489 371 C N 1.226 120.371 119.300 -0.260 0.000 2.413 371 C HA -0.198 4.275 4.460 0.021 0.000 0.276 371 C C 2.885 177.616 174.990 -0.431 0.000 1.248 371 C CA 1.533 60.346 59.018 -0.341 0.000 1.742 371 C CB -1.394 26.267 27.740 -0.131 0.000 2.017 371 C HN 0.599 nan 8.230 nan 0.000 0.481 372 R N 1.223 121.431 120.500 -0.486 0.000 2.073 372 R HA -0.121 4.232 4.340 0.021 0.000 0.234 372 R C 1.776 177.837 176.300 -0.398 0.000 1.134 372 R CA 1.931 57.735 56.100 -0.494 0.000 0.952 372 R CB -0.525 29.404 30.300 -0.617 0.000 0.850 372 R HN 0.505 nan 8.270 nan 0.000 0.433 373 N N 1.059 119.530 118.700 -0.381 0.000 2.171 373 N HA -0.140 4.613 4.740 0.021 0.000 0.184 373 N C 1.619 176.916 175.510 -0.355 0.000 1.021 373 N CA 0.944 53.809 53.050 -0.309 0.000 0.854 373 N CB -0.298 38.046 38.487 -0.238 0.000 0.994 373 N HN 0.265 nan 8.380 nan 0.000 0.426 374 K N 0.918 120.992 120.400 -0.543 0.000 2.063 374 K HA -0.029 4.304 4.320 0.021 0.000 0.208 374 K C 1.476 177.861 176.600 -0.357 0.000 1.048 374 K CA 0.894 56.845 56.287 -0.560 0.000 0.928 374 K CB -0.073 31.854 32.500 -0.954 0.000 0.713 374 K HN 0.161 nan 8.250 nan 0.000 0.442 375 L N -0.086 120.933 121.223 -0.340 0.000 2.591 375 L HA 0.121 4.474 4.340 0.021 0.000 0.228 375 L C 0.842 177.585 176.870 -0.211 0.000 1.133 375 L CA 0.358 55.050 54.840 -0.248 0.000 0.880 375 L CB 0.117 42.025 42.059 -0.251 0.000 1.033 375 L HN 0.437 nan 8.230 nan 0.000 0.450 376 G N 1.428 110.095 108.800 -0.222 0.000 2.323 376 G HA2 -0.283 3.689 3.960 0.021 0.000 0.292 376 G HA3 -0.283 3.689 3.960 0.021 0.000 0.292 376 G C 0.038 174.832 174.900 -0.176 0.000 1.040 376 G CA -0.056 44.941 45.100 -0.173 0.000 0.942 376 G HN 0.252 nan 8.290 nan 0.000 0.506 377 L N -0.131 120.940 121.223 -0.254 0.000 2.349 377 L HA 0.359 4.711 4.340 0.021 0.000 0.275 377 L C 0.738 177.490 176.870 -0.198 0.000 1.115 377 L CA -0.829 53.832 54.840 -0.298 0.000 0.820 377 L CB 0.863 42.578 42.059 -0.574 0.000 1.135 377 L HN 0.234 nan 8.230 nan 0.000 0.445 378 D N 4.156 124.490 120.400 -0.111 0.000 2.363 378 D HA 0.077 4.730 4.640 0.021 0.000 0.263 378 D C -1.688 174.590 176.300 -0.038 0.000 1.258 378 D CA -1.365 52.609 54.000 -0.044 0.000 0.907 378 D CB 1.126 41.936 40.800 0.016 0.000 1.107 378 D HN 0.204 nan 8.370 nan 0.000 0.495 379 P HA -0.078 nan 4.420 nan 0.000 0.231 379 P C 0.725 178.055 177.300 0.051 0.000 1.158 379 P CA 0.538 63.634 63.100 -0.007 0.000 0.763 379 P CB 0.270 31.967 31.700 -0.006 0.000 0.805 380 E N 0.091 120.320 120.200 0.048 0.000 2.418 380 E HA -0.085 4.278 4.350 0.021 0.000 0.197 380 E C 1.351 178.007 176.600 0.092 0.000 1.026 380 E CA 0.970 57.407 56.400 0.062 0.000 0.862 380 E CB -0.264 29.465 29.700 0.048 0.000 0.799 380 E HN 0.113 nan 8.360 nan 0.000 0.518 381 K N -0.700 119.777 120.400 0.129 0.000 2.358 381 K HA 0.266 4.599 4.320 0.021 0.000 0.200 381 K C -0.323 176.450 176.600 0.289 0.000 1.030 381 K CA -0.057 56.357 56.287 0.211 0.000 1.097 381 K CB 0.847 33.528 32.500 0.302 0.000 0.862 381 K HN 0.067 nan 8.250 nan 0.000 0.534 382 I N 1.832 122.538 120.570 0.227 0.000 2.412 382 I HA 0.121 4.303 4.170 0.021 0.000 0.296 382 I C -0.446 175.801 176.117 0.217 0.000 0.987 382 I CA -0.860 60.601 61.300 0.269 0.000 1.180 382 I CB 1.457 39.594 38.000 0.228 0.000 1.340 382 I HN 0.097 nan 8.210 nan 0.000 0.455 383 N N 2.899 121.718 118.700 0.198 0.000 2.708 383 N HA -0.157 4.595 4.740 0.021 0.000 0.251 383 N C 1.100 176.663 175.510 0.088 0.000 1.017 383 N CA 1.019 54.139 53.050 0.117 0.000 0.742 383 N CB -1.244 37.270 38.487 0.044 0.000 0.943 383 N HN 0.678 nan 8.380 nan 0.000 0.539 384 V N -3.540 116.429 119.914 0.092 0.000 2.794 384 V HA -0.163 3.970 4.120 0.021 0.000 0.260 384 V C 1.209 177.317 176.094 0.024 0.000 1.103 384 V CA 1.780 64.116 62.300 0.059 0.000 1.125 384 V CB -0.072 31.782 31.823 0.051 0.000 0.702 384 V HN 0.290 nan 8.190 nan 0.000 0.494 385 N N 1.042 119.762 118.700 0.034 0.000 2.282 385 N HA 0.457 5.210 4.740 0.021 0.000 0.240 385 N C 0.639 176.216 175.510 0.113 0.000 1.182 385 N CA 0.882 53.933 53.050 0.003 0.000 0.874 385 N CB 0.924 39.374 38.487 -0.061 0.000 1.126 385 N HN 0.871 nan 8.380 nan 0.000 0.516 386 G N -1.068 107.771 108.800 0.065 0.000 2.707 386 G HA2 0.166 4.139 3.960 0.021 0.000 0.686 386 G HA3 0.166 4.139 3.960 0.021 0.000 0.686 386 G C -0.184 174.712 174.900 -0.006 0.000 1.315 386 G CA -0.560 44.554 45.100 0.024 0.000 0.832 386 G HN 0.475 nan 8.290 nan 0.000 0.573 387 G N -1.982 106.751 108.800 -0.111 0.000 3.135 387 G HA2 0.838 4.811 3.960 0.021 0.000 0.278 387 G HA3 0.838 4.811 3.960 0.021 0.000 0.278 387 G C 1.196 175.993 174.900 -0.172 0.000 1.302 387 G CA 1.109 46.122 45.100 -0.145 0.000 0.880 387 G HN 2.058 nan 8.290 nan 0.000 0.574 388 A N -0.532 122.184 122.820 -0.174 0.000 1.948 388 A HA -0.075 4.258 4.320 0.021 0.000 0.220 388 A C 2.371 179.852 177.584 -0.171 0.000 1.177 388 A CA 2.218 54.170 52.037 -0.141 0.000 0.636 388 A CB -0.586 18.319 19.000 -0.159 0.000 0.815 388 A HN 0.520 nan 8.150 nan 0.000 0.449 389 M N -1.147 118.312 119.600 -0.235 0.000 2.279 389 M HA -0.142 4.350 4.480 0.021 0.000 0.264 389 M C 2.286 178.399 176.300 -0.312 0.000 1.062 389 M CA 1.322 56.488 55.300 -0.223 0.000 1.099 389 M CB -0.212 32.259 32.600 -0.215 0.000 1.394 389 M HN 0.562 nan 8.290 nan 0.000 0.426 390 A N 0.346 122.896 122.820 -0.450 0.000 1.909 390 A HA 0.065 4.398 4.320 0.021 0.000 0.210 390 A C 1.781 179.239 177.584 -0.211 0.000 1.273 390 A CA 0.454 52.117 52.037 -0.623 0.000 0.654 390 A CB -0.462 18.149 19.000 -0.649 0.000 0.945 390 A HN 0.569 nan 8.150 nan 0.000 0.471 391 I N -3.248 117.228 120.570 -0.156 0.000 3.684 391 I HA 0.496 4.678 4.170 0.021 0.000 0.304 391 I C 0.841 176.912 176.117 -0.078 0.000 1.278 391 I CA 0.434 61.669 61.300 -0.109 0.000 1.272 391 I CB -0.362 37.545 38.000 -0.155 0.000 1.029 391 I HN 0.489 nan 8.210 nan 0.000 0.458 392 G N 1.508 110.272 108.800 -0.061 0.000 2.629 392 G HA2 -0.196 3.776 3.960 0.021 0.000 0.686 392 G HA3 -0.196 3.776 3.960 0.021 0.000 0.686 392 G C -1.173 173.752 174.900 0.042 0.000 1.232 392 G CA -0.361 44.732 45.100 -0.012 0.000 0.803 392 G HN 0.693 nan 8.290 nan 0.000 0.638 393 H N 2.443 121.477 119.070 -0.061 0.000 2.691 393 H HA 0.609 5.178 4.556 0.021 0.000 0.281 393 H C -1.812 173.502 175.328 -0.023 0.000 1.121 393 H CA -2.378 53.640 56.048 -0.051 0.000 1.254 393 H CB 1.644 31.363 29.762 -0.072 0.000 1.390 393 H HN 0.312 nan 8.280 nan 0.000 0.491 394 P HA 0.045 nan 4.420 nan 0.000 0.236 394 P C 0.635 177.794 177.300 -0.235 0.000 1.709 394 P CA 0.001 63.016 63.100 -0.143 0.000 0.942 394 P CB -0.084 31.589 31.700 -0.045 0.000 1.615 395 L N -0.504 120.370 121.223 -0.583 0.000 4.244 395 L HA -0.360 3.993 4.340 0.021 0.000 0.053 395 L C 2.340 179.147 176.870 -0.105 0.000 3.539 395 L CA 2.062 56.648 54.840 -0.424 0.000 1.401 395 L CB -2.352 39.538 42.059 -0.281 0.000 3.057 395 L HN 0.202 nan 8.230 nan 0.000 0.787 396 G N -1.363 107.402 108.800 -0.059 0.000 2.509 396 G HA2 0.076 4.048 3.960 0.021 0.000 0.218 396 G HA3 0.076 4.048 3.960 0.021 0.000 0.218 396 G C 1.237 176.137 174.900 -0.000 0.000 1.124 396 G CA 0.872 45.969 45.100 -0.006 0.000 0.776 396 G HN 0.799 nan 8.290 nan 0.000 0.547 397 A N 0.010 122.819 122.820 -0.019 0.000 2.238 397 A HA 0.244 4.576 4.320 0.021 0.000 0.208 397 A C 2.304 179.897 177.584 0.014 0.000 1.177 397 A CA 1.530 53.562 52.037 -0.009 0.000 0.804 397 A CB -0.359 18.627 19.000 -0.024 0.000 0.823 397 A HN 0.213 nan 8.150 nan 0.000 0.482 398 T N -0.016 114.562 114.554 0.040 0.000 2.746 398 T HA -0.098 4.264 4.350 0.021 0.000 0.267 398 T C 2.043 176.788 174.700 0.075 0.000 1.039 398 T CA 1.593 63.742 62.100 0.083 0.000 1.142 398 T CB -0.487 68.482 68.868 0.168 0.000 0.866 398 T HN 0.548 nan 8.240 nan 0.000 0.444 399 G N 1.195 110.044 108.800 0.082 0.000 2.446 399 G HA2 -0.074 3.899 3.960 0.021 0.000 0.217 399 G HA3 -0.074 3.899 3.960 0.021 0.000 0.217 399 G C 1.822 176.749 174.900 0.045 0.000 1.168 399 G CA 0.906 46.059 45.100 0.088 0.000 0.771 399 G HN 0.594 nan 8.290 nan 0.000 0.551 400 A N 0.070 122.904 122.820 0.023 0.000 1.968 400 A HA 0.095 4.427 4.320 0.021 0.000 0.217 400 A C 2.368 179.941 177.584 -0.017 0.000 1.169 400 A CA 1.578 53.611 52.037 -0.006 0.000 0.638 400 A CB -0.352 18.647 19.000 -0.002 0.000 0.812 400 A HN 0.244 nan 8.150 nan 0.000 0.446 401 R N 0.070 120.569 120.500 -0.002 0.000 2.073 401 R HA -0.136 4.216 4.340 0.021 0.000 0.234 401 R C 2.080 178.373 176.300 -0.011 0.000 1.134 401 R CA 2.105 58.200 56.100 -0.007 0.000 0.952 401 R CB -1.195 29.103 30.300 -0.004 0.000 0.850 401 R HN 0.546 nan 8.270 nan 0.000 0.433 402 C N -0.128 119.173 119.300 0.000 0.000 2.457 402 C HA -0.003 4.469 4.460 0.021 0.000 0.278 402 C C 2.811 177.761 174.990 -0.065 0.000 1.309 402 C CA 0.422 59.441 59.018 0.002 0.000 1.735 402 C CB -0.695 27.072 27.740 0.044 0.000 1.992 402 C HN 0.273 nan 8.230 nan 0.000 0.493 403 V N 1.733 121.569 119.914 -0.131 0.000 2.287 403 V HA -0.254 3.878 4.120 0.021 0.000 0.248 403 V C 2.752 178.678 176.094 -0.281 0.000 1.053 403 V CA 2.352 64.449 62.300 -0.339 0.000 1.027 403 V CB -1.391 30.197 31.823 -0.392 0.000 0.646 403 V HN 0.592 nan 8.190 nan 0.000 0.447 404 A N -0.221 122.519 122.820 -0.134 0.000 1.883 404 A HA -0.253 4.079 4.320 0.021 0.000 0.217 404 A C 2.409 180.046 177.584 0.089 0.000 1.186 404 A CA 2.695 54.723 52.037 -0.014 0.000 0.624 404 A CB -1.096 17.936 19.000 0.053 0.000 0.822 404 A HN 0.513 nan 8.150 nan 0.000 0.444 405 T N 0.004 114.593 114.554 0.058 0.000 2.674 405 T HA -0.145 4.218 4.350 0.021 0.000 0.265 405 T C 1.861 176.600 174.700 0.065 0.000 1.039 405 T CA 1.535 63.707 62.100 0.120 0.000 1.150 405 T CB -0.454 68.490 68.868 0.128 0.000 0.864 405 T HN 0.319 nan 8.240 nan 0.000 0.427 406 L N 0.916 122.123 121.223 -0.026 0.000 1.971 406 L HA -0.067 4.286 4.340 0.021 0.000 0.215 406 L C 2.293 179.091 176.870 -0.121 0.000 1.072 406 L CA 1.741 56.536 54.840 -0.075 0.000 0.758 406 L CB -0.641 41.328 42.059 -0.150 0.000 0.889 406 L HN 0.251 nan 8.230 nan 0.000 0.433 407 L N -1.469 119.613 121.223 -0.236 0.000 2.083 407 L HA -0.228 4.124 4.340 0.021 0.000 0.209 407 L C 2.637 179.359 176.870 -0.248 0.000 1.083 407 L CA 1.023 55.686 54.840 -0.295 0.000 0.752 407 L CB -0.951 40.843 42.059 -0.441 0.000 0.899 407 L HN 0.448 nan 8.230 nan 0.000 0.433 408 H N -0.797 118.215 119.070 -0.096 0.000 2.428 408 H HA -0.143 4.426 4.556 0.021 0.000 0.296 408 H C 2.109 177.412 175.328 -0.041 0.000 1.062 408 H CA 1.450 57.464 56.048 -0.057 0.000 1.350 408 H CB 0.277 30.022 29.762 -0.027 0.000 1.403 408 H HN 0.324 nan 8.280 nan 0.000 0.533 409 E N 0.914 121.154 120.200 0.068 0.000 2.076 409 E HA -0.075 4.288 4.350 0.021 0.000 0.190 409 E C 2.343 178.939 176.600 -0.006 0.000 0.979 409 E CA 0.634 57.049 56.400 0.025 0.000 0.807 409 E CB -0.114 29.599 29.700 0.022 0.000 0.761 409 E HN 0.277 nan 8.360 nan 0.000 0.454 410 M N 0.369 119.950 119.600 -0.032 0.000 2.106 410 M HA -0.211 4.282 4.480 0.021 0.000 0.259 410 M C 2.381 178.650 176.300 -0.051 0.000 1.068 410 M CA 1.852 57.122 55.300 -0.051 0.000 1.100 410 M CB -0.293 32.262 32.600 -0.076 0.000 1.351 410 M HN 0.033 nan 8.290 nan 0.000 0.404 411 K N 0.298 120.667 120.400 -0.051 0.000 2.057 411 K HA -0.210 4.123 4.320 0.021 0.000 0.207 411 K C 2.111 178.703 176.600 -0.012 0.000 1.049 411 K CA 1.519 57.784 56.287 -0.037 0.000 0.931 411 K CB -0.051 32.431 32.500 -0.030 0.000 0.714 411 K HN 0.203 nan 8.250 nan 0.000 0.440 412 R N 0.271 120.772 120.500 0.002 0.000 2.119 412 R HA 0.023 4.375 4.340 0.021 0.000 0.222 412 R C 2.084 178.377 176.300 -0.012 0.000 1.088 412 R CA 0.883 56.983 56.100 0.000 0.000 0.984 412 R CB 0.131 30.433 30.300 0.003 0.000 0.884 412 R HN 0.117 nan 8.270 nan 0.000 0.447 413 R N -0.253 120.237 120.500 -0.016 0.000 2.236 413 R HA 0.119 4.472 4.340 0.021 0.000 0.208 413 R C 0.492 176.779 176.300 -0.022 0.000 1.036 413 R CA 0.599 56.688 56.100 -0.018 0.000 1.001 413 R CB 0.372 30.662 30.300 -0.016 0.000 0.896 413 R HN 0.403 nan 8.270 nan 0.000 0.464 414 G N 0.620 109.403 108.800 -0.028 0.000 2.655 414 G HA2 -0.250 3.723 3.960 0.021 0.000 0.680 414 G HA3 -0.250 3.723 3.960 0.021 0.000 0.680 414 G C -0.058 174.815 174.900 -0.045 0.000 1.302 414 G CA -0.296 44.785 45.100 -0.031 0.000 0.872 414 G HN 0.093 nan 8.290 nan 0.000 0.540 415 K N -0.381 119.991 120.400 -0.047 0.000 2.113 415 K HA -0.107 4.226 4.320 0.021 0.000 0.208 415 K C 1.855 178.408 176.600 -0.078 0.000 1.047 415 K CA 1.888 58.137 56.287 -0.064 0.000 0.928 415 K CB -0.132 32.336 32.500 -0.053 0.000 0.716 415 K HN 0.483 nan 8.250 nan 0.000 0.446 416 D N 0.075 120.441 120.400 -0.057 0.000 2.263 416 D HA -0.123 4.530 4.640 0.021 0.000 0.208 416 D C 0.406 176.670 176.300 -0.059 0.000 0.971 416 D CA 0.702 54.670 54.000 -0.052 0.000 0.867 416 D CB -0.249 40.535 40.800 -0.027 0.000 0.929 416 D HN 0.143 nan 8.370 nan 0.000 0.492 417 C N 2.448 121.710 119.300 -0.063 0.000 2.400 417 C HA 0.225 4.697 4.460 0.021 0.000 0.457 417 C C 1.878 176.797 174.990 -0.118 0.000 1.020 417 C CA -0.644 58.337 59.018 -0.063 0.000 1.258 417 C CB -1.639 26.076 27.740 -0.042 0.000 1.532 417 C HN 0.171 nan 8.230 nan 0.000 0.537 418 R N 1.779 122.163 120.500 -0.193 0.000 2.112 418 R HA 0.208 4.561 4.340 0.021 0.000 0.216 418 R C -0.302 175.668 176.300 -0.550 0.000 1.080 418 R CA 0.824 56.667 56.100 -0.428 0.000 0.996 418 R CB 0.227 30.156 30.300 -0.618 0.000 0.902 418 R HN 0.604 nan 8.270 nan 0.000 0.449 419 F N -0.482 119.448 119.950 -0.034 0.000 2.520 419 F HA 0.546 5.085 4.527 0.020 0.000 0.322 419 F C 0.395 176.132 175.800 -0.105 0.000 1.103 419 F CA -0.978 56.993 58.000 -0.048 0.000 0.926 419 F CB 2.302 41.267 39.000 -0.058 0.000 1.154 419 F HN -0.037 nan 8.300 nan 0.000 0.453 420 G N 1.310 110.200 108.800 0.150 0.000 2.574 420 G HA2 0.679 4.652 3.960 0.021 0.000 0.299 420 G HA3 0.679 4.652 3.960 0.021 0.000 0.299 420 G C -2.093 172.828 174.900 0.034 0.000 1.298 420 G CA -0.824 44.278 45.100 0.003 0.000 0.952 420 G HN 0.466 nan 8.290 nan 0.000 0.477 421 V N 0.650 120.516 119.914 -0.080 0.000 2.531 421 V HA 0.488 4.621 4.120 0.021 0.000 0.301 421 V C -0.485 175.717 176.094 0.180 0.000 1.034 421 V CA -0.654 61.677 62.300 0.052 0.000 0.865 421 V CB 1.847 33.650 31.823 -0.034 0.000 0.995 421 V HN 0.574 nan 8.190 nan 0.000 0.424 422 V N 3.930 124.006 119.914 0.271 0.000 2.370 422 V HA 0.690 4.822 4.120 0.021 0.000 0.283 422 V C 0.044 176.288 176.094 0.251 0.000 1.023 422 V CA -0.056 62.397 62.300 0.255 0.000 0.857 422 V CB 1.689 33.675 31.823 0.271 0.000 0.985 422 V HN 0.872 nan 8.190 nan 0.000 0.443 423 S N 6.507 122.341 115.700 0.222 0.000 2.549 423 S HA 0.954 5.437 4.470 0.021 0.000 0.280 423 S C -0.803 173.900 174.600 0.173 0.000 1.109 423 S CA -0.609 57.705 58.200 0.191 0.000 0.905 423 S CB 1.441 64.745 63.200 0.173 0.000 1.081 423 S HN 0.822 nan 8.310 nan 0.000 0.477 424 M N 1.472 121.166 119.600 0.155 0.000 3.147 424 M HA 0.514 5.006 4.480 0.021 0.000 0.276 424 M C -1.391 174.986 176.300 0.128 0.000 1.211 424 M CA -0.940 54.446 55.300 0.144 0.000 0.820 424 M CB 0.567 33.261 32.600 0.157 0.000 1.621 424 M HN 0.493 nan 8.290 nan 0.000 0.507 425 C N 1.088 120.461 119.300 0.122 0.000 2.422 425 C HA 0.682 5.155 4.460 0.021 0.000 0.364 425 C C 0.433 175.498 174.990 0.126 0.000 1.251 425 C CA -0.414 58.667 59.018 0.106 0.000 2.441 425 C CB 0.280 28.077 27.740 0.094 0.000 2.393 425 C HN 0.654 nan 8.230 nan 0.000 0.606 426 I N 2.614 123.251 120.570 0.112 0.000 2.697 426 I HA 0.488 4.671 4.170 0.021 0.000 0.279 426 I C 0.743 176.918 176.117 0.097 0.000 1.171 426 I CA 0.393 61.766 61.300 0.121 0.000 1.135 426 I CB -0.464 37.622 38.000 0.143 0.000 1.445 426 I HN 1.037 nan 8.210 nan 0.000 0.541 427 G N 3.091 111.947 108.800 0.092 0.000 2.829 427 G HA2 -0.272 3.701 3.960 0.021 0.000 0.628 427 G HA3 -0.272 3.701 3.960 0.021 0.000 0.628 427 G C 0.719 175.650 174.900 0.052 0.000 1.412 427 G CA -0.115 45.028 45.100 0.071 0.000 0.864 427 G HN 0.606 nan 8.290 nan 0.000 0.544 428 T N -2.205 112.365 114.554 0.027 0.000 2.788 428 T HA 0.075 4.438 4.350 0.021 0.000 0.268 428 T C 2.374 177.074 174.700 0.001 0.000 1.044 428 T CA 2.024 64.123 62.100 -0.001 0.000 1.139 428 T CB -0.268 68.580 68.868 -0.034 0.000 0.867 428 T HN 1.909 nan 8.240 nan 0.000 0.454 429 G N 0.246 109.055 108.800 0.015 0.000 3.088 429 G HA2 0.489 4.462 3.960 0.021 0.000 0.212 429 G HA3 0.489 4.462 3.960 0.021 0.000 0.212 429 G C 0.270 175.173 174.900 0.006 0.000 1.173 429 G CA -0.387 44.721 45.100 0.014 0.000 0.779 429 G HN 0.441 nan 8.290 nan 0.000 0.540 430 M N -0.332 119.277 119.600 0.014 0.000 2.619 430 M HA 0.557 5.050 4.480 0.021 0.000 0.297 430 M C -0.441 175.860 176.300 0.002 0.000 1.229 430 M CA -0.708 54.591 55.300 -0.002 0.000 0.860 430 M CB 2.771 35.399 32.600 0.047 0.000 1.741 430 M HN 0.016 nan 8.290 nan 0.000 0.462 431 G N 0.704 109.487 108.800 -0.029 0.000 2.542 431 G HA2 0.839 4.812 3.960 0.021 0.000 0.311 431 G HA3 0.839 4.812 3.960 0.021 0.000 0.311 431 G C -1.896 172.980 174.900 -0.038 0.000 1.298 431 G CA -0.557 44.535 45.100 -0.014 0.000 0.973 431 G HN 0.822 nan 8.290 nan 0.000 0.487 432 A N 0.276 123.099 122.820 0.006 0.000 2.356 432 A HA 0.949 5.282 4.320 0.021 0.000 0.310 432 A C -0.188 177.389 177.584 -0.011 0.000 1.075 432 A CA -0.164 51.841 52.037 -0.053 0.000 0.746 432 A CB 1.651 20.784 19.000 0.222 0.000 1.221 432 A HN 2.055 nan 8.150 nan 0.000 0.443 433 A N 1.129 123.851 122.820 -0.164 0.000 2.414 433 A HA 0.890 5.222 4.320 0.021 0.000 0.306 433 A C -0.289 177.351 177.584 0.092 0.000 1.054 433 A CA 0.044 52.094 52.037 0.021 0.000 0.724 433 A CB 1.457 20.467 19.000 0.016 0.000 1.267 433 A HN 2.337 nan 8.150 nan 0.000 0.418 434 A N 1.420 124.400 122.820 0.266 0.000 2.331 434 A HA 0.688 5.020 4.320 0.021 0.000 0.320 434 A C -0.769 176.837 177.584 0.036 0.000 1.138 434 A CA -0.461 51.747 52.037 0.285 0.000 0.790 434 A CB 1.112 20.295 19.000 0.305 0.000 1.206 434 A HN 1.180 nan 8.150 nan 0.000 0.470 435 V N 2.586 122.475 119.914 -0.043 0.000 2.394 435 V HA 0.539 4.672 4.120 0.021 0.000 0.282 435 V C -0.872 175.079 176.094 -0.237 0.000 1.031 435 V CA -0.029 62.236 62.300 -0.059 0.000 0.881 435 V CB 0.500 32.315 31.823 -0.013 0.000 0.982 435 V HN 0.703 nan 8.190 nan 0.000 0.451 436 F N 2.194 122.214 119.950 0.116 0.000 2.551 436 F HA 0.537 5.077 4.527 0.020 0.000 0.316 436 F C 0.210 176.108 175.800 0.164 0.000 1.089 436 F CA -0.632 57.418 58.000 0.084 0.000 0.915 436 F CB 1.930 40.886 39.000 -0.073 0.000 1.186 436 F HN 0.430 nan 8.300 nan 0.000 0.456 437 E N 2.251 122.645 120.200 0.322 0.000 2.191 437 E HA 0.309 4.671 4.350 0.021 0.000 0.274 437 E C -0.445 176.181 176.600 0.044 0.000 0.948 437 E CA -1.006 55.489 56.400 0.158 0.000 0.802 437 E CB 1.292 31.078 29.700 0.143 0.000 1.137 437 E HN 0.558 nan 8.360 nan 0.000 0.397 438 R N 2.322 122.776 120.500 -0.077 0.000 2.484 438 R HA 0.093 4.446 4.340 0.021 0.000 0.293 438 R C 0.007 176.269 176.300 -0.065 0.000 1.023 438 R CA 0.303 56.353 56.100 -0.082 0.000 1.037 438 R CB 0.260 30.488 30.300 -0.119 0.000 0.951 438 R HN 0.616 nan 8.270 nan 0.000 0.418 439 G N 1.880 110.648 108.800 -0.053 0.000 2.572 439 G HA2 -0.005 3.968 3.960 0.021 0.000 0.261 439 G HA3 -0.005 3.968 3.960 0.021 0.000 0.261 439 G C -0.030 174.843 174.900 -0.044 0.000 1.197 439 G CA -0.489 44.588 45.100 -0.038 0.000 0.870 439 G HN 0.732 nan 8.290 nan 0.000 0.548 440 D N -0.220 120.162 120.400 -0.030 0.000 2.349 440 D HA 0.250 4.903 4.640 0.021 0.000 0.214 440 D C 1.545 177.831 176.300 -0.022 0.000 1.063 440 D CA 1.186 55.169 54.000 -0.028 0.000 0.847 440 D CB 0.504 41.291 40.800 -0.021 0.000 0.933 440 D HN 0.876 nan 8.370 nan 0.000 0.513 441 G N 0.000 108.787 108.800 -0.021 0.000 5.446 441 G HA2 0.000 3.973 3.960 0.021 0.000 0.244 441 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 441 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 441 G HN 0.000 nan 8.290 nan 0.000 0.925