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 1q41_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX XVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE XXXXXXXKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE QA 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.582 174.600 -0.030 0.000 1.055 35 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 35 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 36 K N 2.175 122.555 120.400 -0.032 0.000 2.511 36 K HA 0.322 4.638 4.320 -0.006 0.000 0.280 36 K C -0.905 175.649 176.600 -0.077 0.000 1.008 36 K CA 0.033 56.290 56.287 -0.051 0.000 1.050 36 K CB 0.214 32.688 32.500 -0.044 0.000 0.889 36 K HN 0.569 nan 8.250 nan 0.000 0.484 37 V N 4.240 124.088 119.914 -0.110 0.000 2.487 37 V HA 0.220 4.337 4.120 -0.006 0.000 0.298 37 V C -0.453 175.488 176.094 -0.255 0.000 1.028 37 V CA -0.761 61.439 62.300 -0.166 0.000 0.860 37 V CB 2.029 33.773 31.823 -0.131 0.000 0.991 37 V HN 0.857 nan 8.190 nan 0.000 0.427 38 T N 3.312 117.593 114.554 -0.455 0.000 2.771 38 T HA 0.524 4.870 4.350 -0.006 0.000 0.281 38 T C -0.107 174.220 174.700 -0.620 0.000 0.982 38 T CA -0.341 61.410 62.100 -0.581 0.000 0.978 38 T CB 1.275 69.627 68.868 -0.860 0.000 0.930 38 T HN 0.678 nan 8.240 nan 0.000 0.447 39 T N 3.041 117.355 114.554 -0.401 0.000 2.812 39 T HA 0.673 5.019 4.350 -0.006 0.000 0.282 39 T C -0.111 174.395 174.700 -0.323 0.000 0.990 39 T CA -0.703 61.199 62.100 -0.330 0.000 0.960 39 T CB 1.193 69.928 68.868 -0.223 0.000 0.948 39 T HN 0.612 nan 8.240 nan 0.000 0.438 40 V N 0.482 120.168 119.914 -0.380 0.000 3.102 40 V HA 0.890 5.006 4.120 -0.006 0.000 0.312 40 V C -0.889 174.987 176.094 -0.364 0.000 1.135 40 V CA -0.993 61.044 62.300 -0.439 0.000 1.022 40 V CB 2.012 33.299 31.823 -0.894 0.000 1.056 40 V HN 0.553 nan 8.190 nan 0.000 0.436 41 V N 2.275 122.022 119.914 -0.279 0.000 2.347 41 V HA 0.856 4.972 4.120 -0.006 0.000 0.280 41 V C 0.543 176.527 176.094 -0.183 0.000 1.021 41 V CA 0.424 62.605 62.300 -0.199 0.000 0.847 41 V CB 0.774 32.530 31.823 -0.112 0.000 0.990 41 V HN 1.423 nan 8.190 nan 0.000 0.444 42 A N 3.720 126.413 122.820 -0.213 0.000 2.384 42 A HA 0.849 5.166 4.320 -0.006 0.000 0.312 42 A C 0.001 177.502 177.584 -0.137 0.000 1.113 42 A CA -0.588 51.366 52.037 -0.138 0.000 0.779 42 A CB 1.486 20.417 19.000 -0.115 0.000 1.307 42 A HN 0.629 nan 8.150 nan 0.000 0.436 43 T N 3.404 117.794 114.554 -0.273 0.000 2.817 43 T HA 0.480 4.827 4.350 -0.006 0.000 0.293 43 T C -2.542 172.103 174.700 -0.093 0.000 0.964 43 T CA -0.667 61.239 62.100 -0.323 0.000 1.085 43 T CB 0.849 69.231 68.868 -0.810 0.000 0.921 43 T HN 0.390 nan 8.240 nan 0.000 0.502 44 P HA 0.117 nan 4.420 nan 0.000 0.267 44 P C 1.184 178.576 177.300 0.154 0.000 1.200 44 P CA -0.042 63.160 63.100 0.170 0.000 0.772 44 P CB 0.409 32.180 31.700 0.117 0.000 0.855 45 G N 2.482 111.332 108.800 0.083 0.000 2.440 45 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.218 45 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.218 45 G C 0.825 175.786 174.900 0.102 0.000 1.154 45 G CA 0.911 46.084 45.100 0.123 0.000 0.767 45 G HN 0.705 nan 8.290 nan 0.000 0.552 46 Q N -0.937 118.893 119.800 0.050 0.000 2.123 46 Q HA 0.248 4.584 4.340 -0.006 0.000 0.244 46 Q C 1.501 177.528 176.000 0.044 0.000 0.769 46 Q CA 0.358 56.186 55.803 0.041 0.000 0.938 46 Q CB 0.168 28.911 28.738 0.007 0.000 1.170 46 Q HN 0.296 nan 8.270 nan 0.000 0.469 47 G N 2.716 111.541 108.800 0.041 0.000 2.447 47 G HA2 0.343 4.299 3.960 -0.006 0.000 0.269 47 G HA3 0.343 4.299 3.960 -0.006 0.000 0.269 47 G C -2.271 172.659 174.900 0.051 0.000 1.455 47 G CA -0.597 44.527 45.100 0.040 0.000 1.061 47 G HN 0.075 nan 8.290 nan 0.000 0.545 48 P HA 0.176 nan 4.420 nan 0.000 0.276 48 P C -0.608 176.723 177.300 0.052 0.000 1.244 48 P CA -0.501 62.627 63.100 0.046 0.000 0.801 48 P CB 0.679 32.401 31.700 0.037 0.000 1.006 49 D N 2.401 122.833 120.400 0.053 0.000 2.489 49 D HA -0.006 4.630 4.640 -0.006 0.000 0.237 49 D C -0.459 175.861 176.300 0.032 0.000 1.212 49 D CA 0.207 54.236 54.000 0.049 0.000 1.058 49 D CB -0.263 40.571 40.800 0.056 0.000 1.098 49 D HN 0.025 nan 8.370 nan 0.000 0.509 50 R N 3.980 124.498 120.500 0.031 0.000 2.312 50 R HA 0.314 4.650 4.340 -0.006 0.000 0.310 50 R C -2.463 173.846 176.300 0.014 0.000 1.064 50 R CA -1.890 54.224 56.100 0.022 0.000 0.983 50 R CB 1.310 31.627 30.300 0.027 0.000 1.139 50 R HN 0.242 nan 8.270 nan 0.000 0.536 51 P HA -0.061 nan 4.420 nan 0.000 0.264 51 P C -0.604 176.672 177.300 -0.040 0.000 1.179 51 P CA 0.500 63.580 63.100 -0.033 0.000 0.763 51 P CB 0.623 32.300 31.700 -0.037 0.000 0.806 52 Q N 0.906 120.658 119.800 -0.080 0.000 2.423 52 Q HA 0.386 4.723 4.340 -0.006 0.000 0.278 52 Q C -0.714 175.172 176.000 -0.190 0.000 1.097 52 Q CA -0.881 54.857 55.803 -0.108 0.000 0.809 52 Q CB 2.427 31.113 28.738 -0.087 0.000 1.391 52 Q HN 0.387 nan 8.270 nan 0.000 0.428 53 E N 1.225 121.327 120.200 -0.163 0.000 2.167 53 E HA 0.348 4.695 4.350 -0.006 0.000 0.284 53 E C -1.312 175.153 176.600 -0.225 0.000 1.016 53 E CA -0.355 55.934 56.400 -0.186 0.000 0.817 53 E CB 1.188 30.809 29.700 -0.131 0.000 1.080 53 E HN 0.228 nan 8.360 nan 0.000 0.397 54 V N 3.219 122.963 119.914 -0.284 0.000 2.487 54 V HA 0.319 4.436 4.120 -0.006 0.000 0.298 54 V C -0.374 175.612 176.094 -0.180 0.000 1.028 54 V CA -0.688 61.461 62.300 -0.253 0.000 0.860 54 V CB 1.920 33.516 31.823 -0.377 0.000 0.991 54 V HN 0.566 nan 8.190 nan 0.000 0.427 55 S N 4.330 119.963 115.700 -0.112 0.000 2.473 55 S HA 0.848 5.315 4.470 -0.006 0.000 0.307 55 S C -1.094 173.485 174.600 -0.035 0.000 1.094 55 S CA -0.546 57.557 58.200 -0.161 0.000 1.070 55 S CB 1.211 64.329 63.200 -0.137 0.000 1.019 55 S HN 0.744 nan 8.310 nan 0.000 0.480 56 Y N -0.495 119.756 120.300 -0.081 0.000 2.644 56 Y HA 0.901 5.448 4.550 -0.006 0.000 0.338 56 Y C -0.186 175.684 175.900 -0.050 0.000 1.119 56 Y CA -0.962 57.107 58.100 -0.051 0.000 1.060 56 Y CB 1.140 39.581 38.460 -0.032 0.000 1.294 56 Y HN 0.528 nan 8.280 nan 0.000 0.472 57 T N -1.109 113.564 114.554 0.199 0.000 2.645 57 T HA 0.331 4.678 4.350 -0.006 0.000 0.300 57 T C -1.647 173.118 174.700 0.108 0.000 1.210 57 T CA -0.127 62.032 62.100 0.099 0.000 1.034 57 T CB 0.661 69.539 68.868 0.017 0.000 1.537 57 T HN 0.861 nan 8.240 nan 0.000 0.492 58 D N 1.516 121.949 120.400 0.055 0.000 2.735 58 D HA -0.108 4.528 4.640 -0.006 0.000 0.235 58 D C -0.445 175.882 176.300 0.045 0.000 1.175 58 D CA 0.911 54.932 54.000 0.036 0.000 0.683 58 D CB -1.463 39.345 40.800 0.014 0.000 1.008 58 D HN 0.490 nan 8.370 nan 0.000 0.416 59 T N 0.998 115.593 114.554 0.068 0.000 2.869 59 T HA 0.403 4.750 4.350 -0.006 0.000 0.295 59 T C 0.693 175.462 174.700 0.113 0.000 0.987 59 T CA -0.259 61.888 62.100 0.079 0.000 1.109 59 T CB 1.422 70.321 68.868 0.052 0.000 0.932 59 T HN 0.321 nan 8.240 nan 0.000 0.518 60 K N 0.753 121.251 120.400 0.164 0.000 2.546 60 K HA 0.577 4.894 4.320 -0.006 0.000 0.264 60 K C -1.504 175.190 176.600 0.156 0.000 0.937 60 K CA -1.021 55.358 56.287 0.154 0.000 0.833 60 K CB 1.089 33.629 32.500 0.067 0.000 1.378 60 K HN 0.221 nan 8.250 nan 0.000 0.432 61 V N 3.891 123.839 119.914 0.057 0.000 2.572 61 V HA 0.085 4.201 4.120 -0.006 0.000 0.291 61 V C 1.210 177.260 176.094 -0.073 0.000 1.039 61 V CA -0.016 62.196 62.300 -0.147 0.000 1.055 61 V CB 0.421 32.126 31.823 -0.198 0.000 0.969 61 V HN 0.879 nan 8.190 nan 0.000 0.482 62 I N 1.306 121.827 120.570 -0.083 0.000 4.327 62 I HA 0.663 4.829 4.170 -0.006 0.000 0.331 62 I C 0.678 176.772 176.117 -0.037 0.000 1.348 62 I CA 0.121 61.415 61.300 -0.010 0.000 1.152 62 I CB 0.892 38.938 38.000 0.075 0.000 1.151 62 I HN 0.630 nan 8.210 nan 0.000 0.410 63 G N 1.105 109.845 108.800 -0.099 0.000 2.755 63 G HA2 0.375 4.332 3.960 -0.006 0.000 0.297 63 G HA3 0.375 4.332 3.960 -0.006 0.000 0.297 63 G C -2.248 172.573 174.900 -0.132 0.000 1.441 63 G CA -0.394 44.646 45.100 -0.100 0.000 0.964 63 G HN 0.063 nan 8.290 nan 0.000 0.540 64 N N -0.703 117.938 118.700 -0.098 0.000 2.629 64 N HA 0.859 5.596 4.740 -0.006 0.000 0.279 64 N C -0.176 175.315 175.510 -0.033 0.000 1.344 64 N CA 0.401 53.406 53.050 -0.076 0.000 0.789 64 N CB 2.512 40.962 38.487 -0.061 0.000 1.508 64 N HN 1.324 nan 8.380 nan 0.000 0.516 65 G N -1.089 107.726 108.800 0.025 0.000 2.338 65 G HA2 0.119 4.075 3.960 -0.006 0.000 0.295 65 G HA3 0.119 4.075 3.960 -0.006 0.000 0.295 65 G C 0.343 175.341 174.900 0.164 0.000 1.461 65 G CA 0.280 45.446 45.100 0.110 0.000 0.817 65 G HN 0.494 nan 8.290 nan 0.000 0.556 66 S N -0.652 115.166 115.700 0.195 0.000 2.399 66 S HA -0.033 4.434 4.470 -0.006 0.000 0.231 66 S C 1.884 176.521 174.600 0.061 0.000 1.022 66 S CA 1.928 60.168 58.200 0.066 0.000 0.983 66 S CB -0.452 62.719 63.200 -0.048 0.000 0.803 66 S HN 0.461 nan 8.310 nan 0.000 0.480 67 F N 2.849 122.798 119.950 -0.001 0.000 2.026 67 F HA 0.338 4.862 4.527 -0.006 0.000 0.296 67 F C 1.796 177.612 175.800 0.027 0.000 1.133 67 F CA 0.922 58.926 58.000 0.008 0.000 1.188 67 F CB -1.067 37.930 39.000 -0.004 0.000 0.968 67 F HN 0.583 nan 8.300 nan 0.000 0.476 68 G N -1.645 107.309 108.800 0.257 0.000 2.377 68 G HA2 0.409 4.365 3.960 -0.006 0.000 0.297 68 G HA3 0.409 4.365 3.960 -0.006 0.000 0.297 68 G C -1.826 173.118 174.900 0.074 0.000 1.547 68 G CA -1.010 44.184 45.100 0.157 0.000 0.833 68 G HN 0.018 nan 8.290 nan 0.000 0.583 69 V N 0.107 120.030 119.914 0.016 0.000 2.655 69 V HA 0.380 4.496 4.120 -0.006 0.000 0.300 69 V C 0.572 176.557 176.094 -0.182 0.000 1.044 69 V CA -0.366 61.844 62.300 -0.150 0.000 1.095 69 V CB 1.229 32.877 31.823 -0.292 0.000 0.952 69 V HN 0.602 nan 8.190 nan 0.000 0.485 70 V N 5.467 125.230 119.914 -0.252 0.000 2.384 70 V HA 0.467 4.583 4.120 -0.006 0.000 0.287 70 V C -0.687 175.263 176.094 -0.241 0.000 1.020 70 V CA -0.587 61.633 62.300 -0.135 0.000 0.850 70 V CB 1.114 32.898 31.823 -0.064 0.000 0.987 70 V HN 0.723 nan 8.190 nan 0.000 0.436 71 Y N 2.239 122.532 120.300 -0.013 0.000 2.528 71 Y HA 0.582 5.128 4.550 -0.006 0.000 0.335 71 Y C 0.316 176.198 175.900 -0.030 0.000 1.093 71 Y CA -0.743 57.344 58.100 -0.022 0.000 1.134 71 Y CB 1.332 39.766 38.460 -0.043 0.000 1.253 71 Y HN 0.563 nan 8.280 nan 0.000 0.478 72 Q N 1.356 121.225 119.800 0.115 0.000 2.266 72 Q HA 0.849 5.186 4.340 -0.006 0.000 0.261 72 Q C -1.602 174.367 176.000 -0.052 0.000 0.985 72 Q CA -0.836 54.933 55.803 -0.057 0.000 0.873 72 Q CB 1.786 30.390 28.738 -0.222 0.000 1.306 72 Q HN 0.861 nan 8.270 nan 0.000 0.447 73 A N 2.918 125.668 122.820 -0.117 0.000 2.606 73 A HA 0.559 4.875 4.320 -0.006 0.000 0.293 73 A C -1.857 175.690 177.584 -0.061 0.000 1.082 73 A CA -0.799 51.193 52.037 -0.075 0.000 0.685 73 A CB 1.896 20.789 19.000 -0.178 0.000 1.284 73 A HN 0.678 nan 8.150 nan 0.000 0.408 74 K N 1.740 122.149 120.400 0.014 0.000 2.358 74 K HA 0.620 4.936 4.320 -0.006 0.000 0.260 74 K C -1.208 175.443 176.600 0.086 0.000 0.956 74 K CA -0.525 55.775 56.287 0.023 0.000 0.834 74 K CB 0.782 33.287 32.500 0.009 0.000 1.102 74 K HN 0.681 nan 8.250 nan 0.000 0.431 75 L N 4.786 126.056 121.223 0.078 0.000 2.410 75 L HA 0.030 4.367 4.340 -0.006 0.000 0.273 75 L C 1.469 178.375 176.870 0.060 0.000 1.144 75 L CA -0.806 54.094 54.840 0.099 0.000 0.863 75 L CB 0.683 42.798 42.059 0.094 0.000 1.140 75 L HN 0.932 nan 8.230 nan 0.000 0.463 76 C N 1.324 120.652 119.300 0.045 0.000 2.413 76 C HA -0.192 4.264 4.460 -0.006 0.000 0.277 76 C C 2.287 177.282 174.990 0.010 0.000 1.228 76 C CA 0.993 60.018 59.018 0.012 0.000 1.731 76 C CB -0.857 26.873 27.740 -0.017 0.000 2.042 76 C HN 0.993 nan 8.230 nan 0.000 0.468 77 D N 1.937 122.344 120.400 0.011 0.000 2.127 77 D HA -0.152 4.484 4.640 -0.006 0.000 0.206 77 D C 1.912 178.223 176.300 0.018 0.000 0.989 77 D CA 2.165 56.171 54.000 0.011 0.000 0.877 77 D CB -1.178 39.630 40.800 0.013 0.000 1.042 77 D HN 0.576 nan 8.370 nan 0.000 0.455 78 S N -0.876 114.841 115.700 0.028 0.000 2.555 78 S HA 0.202 4.668 4.470 -0.006 0.000 0.230 78 S C 1.972 176.588 174.600 0.027 0.000 0.978 78 S CA 0.879 59.096 58.200 0.029 0.000 0.934 78 S CB -0.433 62.789 63.200 0.038 0.000 0.766 78 S HN 0.792 nan 8.310 nan 0.000 0.533 79 G N 1.431 110.247 108.800 0.027 0.000 2.175 79 G HA2 -0.360 3.597 3.960 -0.006 0.000 0.265 79 G HA3 -0.360 3.597 3.960 -0.006 0.000 0.265 79 G C -0.124 174.790 174.900 0.024 0.000 0.979 79 G CA 0.537 45.650 45.100 0.022 0.000 0.663 79 G HN 0.829 nan 8.290 nan 0.000 0.533 80 E N 0.087 120.308 120.200 0.035 0.000 2.366 80 E HA 0.477 4.824 4.350 -0.006 0.000 0.266 80 E C 0.498 177.117 176.600 0.032 0.000 1.051 80 E CA -0.778 55.646 56.400 0.039 0.000 0.884 80 E CB 0.318 30.048 29.700 0.051 0.000 1.006 80 E HN 0.346 nan 8.360 nan 0.000 0.417 81 L N 4.042 125.279 121.223 0.023 0.000 2.350 81 L HA 0.381 4.718 4.340 -0.006 0.000 0.275 81 L C 0.053 176.944 176.870 0.034 0.000 1.099 81 L CA -0.631 54.187 54.840 -0.038 0.000 0.808 81 L CB 1.240 43.203 42.059 -0.160 0.000 1.149 81 L HN 0.488 nan 8.230 nan 0.000 0.442 82 V N -0.358 119.554 119.914 -0.002 0.000 3.181 82 V HA 0.956 5.073 4.120 -0.006 0.000 0.308 82 V C -0.618 175.516 176.094 0.068 0.000 1.214 82 V CA -0.874 61.473 62.300 0.079 0.000 1.053 82 V CB 1.763 33.626 31.823 0.065 0.000 1.069 82 V HN 0.797 nan 8.190 nan 0.000 0.441 83 A N 1.588 124.484 122.820 0.127 0.000 2.337 83 A HA 0.935 5.251 4.320 -0.006 0.000 0.329 83 A C -0.723 176.904 177.584 0.071 0.000 1.146 83 A CA -0.758 51.357 52.037 0.129 0.000 0.800 83 A CB 1.022 20.128 19.000 0.178 0.000 1.220 83 A HN 0.925 nan 8.150 nan 0.000 0.472 84 I N 1.804 122.420 120.570 0.077 0.000 2.439 84 I HA 0.316 4.482 4.170 -0.006 0.000 0.285 84 I C -0.127 176.065 176.117 0.125 0.000 1.021 84 I CA -0.402 60.932 61.300 0.056 0.000 1.091 84 I CB 1.895 39.873 38.000 -0.037 0.000 1.242 84 I HN 0.705 nan 8.210 nan 0.000 0.439 85 K N 7.390 127.829 120.400 0.065 0.000 2.263 85 K HA 0.382 4.698 4.320 -0.006 0.000 0.272 85 K C -0.754 175.880 176.600 0.057 0.000 1.033 85 K CA -0.624 55.703 56.287 0.065 0.000 0.884 85 K CB 1.170 33.690 32.500 0.033 0.000 1.107 85 K HN 0.489 nan 8.250 nan 0.000 0.460 86 K N 4.426 124.896 120.400 0.116 0.000 2.307 86 K HA 0.325 4.642 4.320 -0.006 0.000 0.263 86 K C -1.046 175.660 176.600 0.178 0.000 0.973 86 K CA -0.786 55.570 56.287 0.115 0.000 0.846 86 K CB 1.316 33.896 32.500 0.133 0.000 1.100 86 K HN 0.466 nan 8.250 nan 0.000 0.438 87 V N 1.404 121.446 119.914 0.213 0.000 3.078 87 V HA 0.517 4.633 4.120 -0.006 0.000 0.311 87 V C -0.776 175.485 176.094 0.280 0.000 1.138 87 V CA -1.388 61.057 62.300 0.243 0.000 1.007 87 V CB 1.510 33.426 31.823 0.155 0.000 1.045 87 V HN 0.684 nan 8.190 nan 0.000 0.432 88 L N 2.350 123.673 121.223 0.166 0.000 2.453 88 L HA 0.503 4.839 4.340 -0.006 0.000 0.272 88 L C 0.088 176.953 176.870 -0.009 0.000 1.182 88 L CA 0.816 55.602 54.840 -0.090 0.000 0.858 88 L CB 0.793 42.785 42.059 -0.111 0.000 1.120 88 L HN 0.960 nan 8.230 nan 0.000 0.474 89 Q N 3.086 122.873 119.800 -0.023 0.000 2.381 89 Q HA 0.357 4.694 4.340 -0.006 0.000 0.263 89 Q C -0.592 175.434 176.000 0.044 0.000 1.030 89 Q CA 0.044 55.892 55.803 0.074 0.000 0.772 89 Q CB 1.039 29.902 28.738 0.208 0.000 1.232 89 Q HN 0.765 nan 8.270 nan 0.000 0.476 90 D N 2.303 122.740 120.400 0.062 0.000 2.382 90 D HA 0.120 4.757 4.640 -0.006 0.000 0.240 90 D C 0.336 176.657 176.300 0.036 0.000 1.146 90 D CA -0.247 53.784 54.000 0.052 0.000 0.897 90 D CB 0.563 nan 40.800 nan 0.000 1.197 90 D HN 0.416 nan 8.370 nan 0.000 0.432 91 K N 0.479 120.868 120.400 -0.018 0.000 2.404 91 K HA 0.129 4.445 4.320 -0.006 0.000 0.194 91 K C 2.600 179.135 176.600 -0.107 0.000 1.023 91 K CA 0.710 56.965 56.287 -0.053 0.000 1.094 91 K CB 0.028 32.488 32.500 -0.065 0.000 0.841 91 K HN 0.524 nan 8.250 nan 0.000 0.523 92 R N 0.716 121.120 120.500 -0.159 0.000 2.075 92 R HA 0.105 4.441 4.340 -0.006 0.000 0.226 92 R C 0.788 176.711 176.300 -0.628 0.000 1.114 92 R CA 1.128 56.956 56.100 -0.452 0.000 0.972 92 R CB -0.589 29.349 30.300 -0.604 0.000 0.869 92 R HN 0.118 nan 8.270 nan 0.000 0.437 93 F N -1.319 118.631 119.950 0.000 0.000 2.611 93 F HA 0.564 5.087 4.527 -0.006 0.000 0.324 93 F C 0.100 175.908 175.800 0.014 0.000 1.061 93 F CA -1.648 56.355 58.000 0.005 0.000 0.954 93 F CB 1.986 40.990 39.000 0.006 0.000 1.301 93 F HN -0.065 nan 8.300 nan 0.000 0.482 94 K N 1.162 121.698 120.400 0.227 0.000 2.144 94 K HA 0.164 4.480 4.320 -0.006 0.000 0.270 94 K C -0.208 176.466 176.600 0.122 0.000 1.005 94 K CA -0.404 55.967 56.287 0.141 0.000 0.932 94 K CB 0.580 33.138 32.500 0.096 0.000 1.021 94 K HN 0.581 nan 8.250 nan 0.000 0.462 95 N N 3.421 122.174 118.700 0.089 0.000 2.440 95 N HA -0.070 4.666 4.740 -0.006 0.000 0.265 95 N C 0.607 176.115 175.510 -0.003 0.000 1.239 95 N CA 0.438 53.514 53.050 0.044 0.000 0.909 95 N CB 0.472 38.974 38.487 0.026 0.000 1.066 95 N HN 0.663 nan 8.380 nan 0.000 0.474 96 R N 3.360 123.857 120.500 -0.006 0.000 2.096 96 R HA -0.162 4.174 4.340 -0.006 0.000 0.235 96 R C 1.693 177.981 176.300 -0.020 0.000 1.127 96 R CA 1.513 57.601 56.100 -0.021 0.000 0.968 96 R CB -0.010 30.271 30.300 -0.032 0.000 0.861 96 R HN 0.746 nan 8.270 nan 0.000 0.440 97 E N 0.231 120.430 120.200 -0.002 0.000 2.077 97 E HA -0.223 4.123 4.350 -0.006 0.000 0.193 97 E C 1.961 178.523 176.600 -0.064 0.000 0.989 97 E CA 1.171 57.578 56.400 0.012 0.000 0.800 97 E CB -0.091 29.639 29.700 0.049 0.000 0.746 97 E HN 0.271 nan 8.360 nan 0.000 0.452 98 L N 1.148 122.306 121.223 -0.109 0.000 2.012 98 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 98 L C 2.200 178.939 176.870 -0.217 0.000 1.073 98 L CA 1.818 56.526 54.840 -0.220 0.000 0.748 98 L CB -0.585 41.283 42.059 -0.318 0.000 0.891 98 L HN 0.134 nan 8.230 nan 0.000 0.431 99 Q N -0.164 119.545 119.800 -0.153 0.000 2.084 99 Q HA -0.146 4.190 4.340 -0.006 0.000 0.202 99 Q C 2.397 178.319 176.000 -0.131 0.000 0.978 99 Q CA 2.160 57.888 55.803 -0.125 0.000 0.844 99 Q CB -0.568 28.127 28.738 -0.072 0.000 0.898 99 Q HN 0.615 nan 8.270 nan 0.000 0.426 100 I N 0.025 120.523 120.570 -0.121 0.000 2.252 100 I HA -0.227 3.939 4.170 -0.006 0.000 0.245 100 I C 2.218 178.194 176.117 -0.235 0.000 1.102 100 I CA 0.971 62.181 61.300 -0.150 0.000 1.385 100 I CB -0.183 37.766 38.000 -0.085 0.000 1.064 100 I HN 0.189 nan 8.210 nan 0.000 0.414 101 M N -0.338 119.115 119.600 -0.245 0.000 2.476 101 M HA -0.107 4.369 4.480 -0.006 0.000 0.262 101 M C 2.182 178.363 176.300 -0.197 0.000 1.079 101 M CA 1.229 56.359 55.300 -0.284 0.000 1.104 101 M CB -0.360 32.089 32.600 -0.252 0.000 1.409 101 M HN 0.173 nan 8.290 nan 0.000 0.467 102 R N 1.142 121.541 120.500 -0.167 0.000 2.148 102 R HA -0.102 4.234 4.340 -0.006 0.000 0.223 102 R C 1.797 178.034 176.300 -0.106 0.000 1.088 102 R CA 1.027 57.062 56.100 -0.108 0.000 0.985 102 R CB -0.183 30.062 30.300 -0.092 0.000 0.880 102 R HN 0.481 nan 8.270 nan 0.000 0.451 103 K N 0.179 120.482 120.400 -0.162 0.000 2.404 103 K HA 0.154 4.470 4.320 -0.006 0.000 0.194 103 K C 0.143 176.615 176.600 -0.214 0.000 1.023 103 K CA 0.157 56.325 56.287 -0.197 0.000 1.094 103 K CB 0.342 32.673 32.500 -0.282 0.000 0.841 103 K HN 0.029 nan 8.250 nan 0.000 0.523 104 L N 1.808 122.937 121.223 -0.155 0.000 2.307 104 L HA 0.363 4.700 4.340 -0.006 0.000 0.282 104 L C -0.978 175.912 176.870 0.033 0.000 1.051 104 L CA -0.792 54.042 54.840 -0.009 0.000 0.804 104 L CB 1.159 43.163 42.059 -0.091 0.000 1.197 104 L HN 0.066 nan 8.230 nan 0.000 0.431 105 D N 1.717 122.190 120.400 0.122 0.000 2.375 105 D HA 0.375 5.011 4.640 -0.006 0.000 0.241 105 D C -1.271 174.929 176.300 -0.166 0.000 1.361 105 D CA -0.259 53.736 54.000 -0.007 0.000 0.995 105 D CB 0.818 41.636 40.800 0.030 0.000 1.312 105 D HN 0.595 nan 8.370 nan 0.000 0.576 106 H N 1.252 120.124 119.070 -0.329 0.000 3.112 106 H HA 0.228 4.780 4.556 -0.006 0.000 0.347 106 H C 1.256 176.432 175.328 -0.254 0.000 1.188 106 H CA -0.607 55.169 56.048 -0.452 0.000 1.240 106 H CB 1.050 30.325 29.762 -0.811 0.000 1.920 106 H HN 0.371 nan 8.280 nan 0.000 0.535 107 C N 2.325 121.340 119.300 -0.476 0.000 2.419 107 C HA 0.034 4.490 4.460 -0.006 0.000 0.281 107 C C 1.000 175.954 174.990 -0.060 0.000 1.336 107 C CA 0.602 59.467 59.018 -0.255 0.000 1.770 107 C CB -0.549 26.994 27.740 -0.328 0.000 1.929 107 C HN 0.676 nan 8.230 nan 0.000 0.509 108 N N 1.134 119.956 118.700 0.204 0.000 2.320 108 N HA 0.428 5.165 4.740 -0.006 0.000 0.237 108 N C -0.437 175.138 175.510 0.110 0.000 1.129 108 N CA 0.284 53.428 53.050 0.157 0.000 0.854 108 N CB 0.441 39.016 38.487 0.146 0.000 1.083 108 N HN 0.629 nan 8.380 nan 0.000 0.504 109 I N 0.290 120.920 120.570 0.100 0.000 2.569 109 I HA 0.172 4.338 4.170 -0.006 0.000 0.290 109 I C -0.127 176.018 176.117 0.046 0.000 1.088 109 I CA -0.956 60.402 61.300 0.096 0.000 1.047 109 I CB 3.033 41.087 38.000 0.090 0.000 1.237 109 I HN -0.298 nan 8.210 nan 0.000 0.421 110 V N 6.624 126.577 119.914 0.065 0.000 2.673 110 V HA 0.116 4.232 4.120 -0.006 0.000 0.303 110 V C 0.492 176.580 176.094 -0.010 0.000 1.046 110 V CA 0.223 62.537 62.300 0.023 0.000 1.126 110 V CB 0.971 32.817 31.823 0.037 0.000 0.934 110 V HN 0.732 nan 8.190 nan 0.000 0.487 111 R N 4.938 125.422 120.500 -0.028 0.000 2.357 111 R HA 0.377 4.713 4.340 -0.006 0.000 0.296 111 R C -0.691 175.578 176.300 -0.052 0.000 1.052 111 R CA -0.786 55.284 56.100 -0.051 0.000 0.988 111 R CB 0.959 31.224 30.300 -0.059 0.000 1.025 111 R HN 0.681 nan 8.270 nan 0.000 0.469 112 L N 5.724 126.909 121.223 -0.065 0.000 2.325 112 L HA 0.229 4.565 4.340 -0.006 0.000 0.284 112 L C 0.792 177.612 176.870 -0.084 0.000 1.089 112 L CA 0.402 55.215 54.840 -0.046 0.000 0.836 112 L CB 0.716 42.750 42.059 -0.041 0.000 1.184 112 L HN 0.724 nan 8.230 nan 0.000 0.444 113 R N 3.898 124.312 120.500 -0.142 0.000 2.057 113 R HA 0.148 4.484 4.340 -0.006 0.000 0.224 113 R C -0.431 175.513 176.300 -0.594 0.000 1.136 113 R CA 1.049 56.890 56.100 -0.431 0.000 0.968 113 R CB -0.004 29.981 30.300 -0.525 0.000 0.863 113 R HN 0.562 nan 8.270 nan 0.000 0.433 114 Y N -1.195 119.180 120.300 0.126 0.000 2.689 114 Y HA 0.418 4.965 4.550 -0.006 0.000 0.333 114 Y C -0.858 175.191 175.900 0.249 0.000 1.190 114 Y CA -1.718 56.471 58.100 0.148 0.000 1.063 114 Y CB 1.538 40.068 38.460 0.117 0.000 1.294 114 Y HN -0.058 nan 8.280 nan 0.000 0.466 115 F N 0.668 120.775 119.950 0.262 0.000 2.628 115 F HA 0.863 5.387 4.527 -0.006 0.000 0.309 115 F C -1.866 174.005 175.800 0.118 0.000 1.108 115 F CA -1.677 56.353 58.000 0.050 0.000 0.971 115 F CB 1.655 40.604 39.000 -0.084 0.000 1.279 115 F HN 0.385 nan 8.300 nan 0.000 0.441 116 F N 0.359 120.293 119.950 -0.027 0.000 2.668 116 F HA 0.779 5.302 4.527 -0.006 0.000 0.309 116 F C -2.296 173.435 175.800 -0.115 0.000 1.117 116 F CA -1.920 56.026 58.000 -0.090 0.000 0.951 116 F CB 1.067 40.048 39.000 -0.031 0.000 1.323 116 F HN 0.545 nan 8.300 nan 0.000 0.451 117 Y N 1.160 121.641 120.300 0.302 0.000 2.453 117 Y HA 0.748 5.294 4.550 -0.006 0.000 0.326 117 Y C 0.511 176.595 175.900 0.307 0.000 1.186 117 Y CA -0.016 58.211 58.100 0.210 0.000 1.200 117 Y CB 2.082 40.648 38.460 0.177 0.000 1.247 117 Y HN 0.947 nan 8.280 nan 0.000 0.482 118 S N -0.070 115.877 115.700 0.412 0.000 2.703 118 S HA 0.921 5.387 4.470 -0.006 0.000 0.273 118 S C -0.998 173.806 174.600 0.341 0.000 1.178 118 S CA -0.254 58.157 58.200 0.352 0.000 0.838 118 S CB 1.570 64.992 63.200 0.370 0.000 1.178 118 S HN 1.218 nan 8.310 nan 0.000 0.494 127 Y N 3.889 124.284 120.300 0.159 0.000 2.393 127 Y HA 0.777 5.323 4.550 -0.006 0.000 0.341 127 Y C -0.102 175.860 175.900 0.104 0.000 0.988 127 Y CA -0.832 57.342 58.100 0.122 0.000 1.078 127 Y CB 2.060 40.566 38.460 0.077 0.000 1.203 127 Y HN 0.617 nan 8.280 nan 0.000 0.453 128 L N 3.838 125.171 121.223 0.184 0.000 2.276 128 L HA 0.513 4.849 4.340 -0.006 0.000 0.286 128 L C -1.316 175.449 176.870 -0.174 0.000 1.061 128 L CA -0.588 54.186 54.840 -0.109 0.000 0.807 128 L CB 0.446 42.464 42.059 -0.067 0.000 1.177 128 L HN 0.593 nan 8.230 nan 0.000 0.429 129 N N 5.438 123.867 118.700 -0.451 0.000 2.407 129 N HA 0.583 5.319 4.740 -0.006 0.000 0.277 129 N C -1.415 173.869 175.510 -0.377 0.000 0.995 129 N CA -0.327 52.406 53.050 -0.528 0.000 0.903 129 N CB 1.638 39.407 38.487 -1.196 0.000 1.218 129 N HN 0.545 nan 8.380 nan 0.000 0.487 130 L N 1.901 123.033 121.223 -0.152 0.000 2.287 130 L HA 0.555 4.892 4.340 -0.006 0.000 0.287 130 L C -0.595 176.290 176.870 0.026 0.000 1.022 130 L CA -1.162 53.662 54.840 -0.026 0.000 0.814 130 L CB 1.259 43.306 42.059 -0.020 0.000 1.217 130 L HN 0.175 nan 8.230 nan 0.000 0.420 131 V N 5.388 125.372 119.914 0.117 0.000 2.383 131 V HA 0.452 4.569 4.120 -0.006 0.000 0.275 131 V C 0.139 176.287 176.094 0.089 0.000 1.036 131 V CA -0.261 62.126 62.300 0.145 0.000 0.889 131 V CB 1.302 33.323 31.823 0.330 0.000 0.985 131 V HN 0.521 nan 8.190 nan 0.000 0.459 132 L N 2.973 124.235 121.223 0.065 0.000 2.283 132 L HA 0.631 4.967 4.340 -0.006 0.000 0.259 132 L C -0.130 176.774 176.870 0.057 0.000 1.027 132 L CA -0.955 53.910 54.840 0.041 0.000 0.828 132 L CB 1.512 43.594 42.059 0.039 0.000 1.380 132 L HN 0.412 nan 8.230 nan 0.000 0.425 133 D N -0.023 120.399 120.400 0.036 0.000 2.400 133 D HA 0.042 4.678 4.640 -0.006 0.000 0.238 133 D C -1.048 175.312 176.300 0.101 0.000 1.157 133 D CA 0.422 54.454 54.000 0.054 0.000 0.889 133 D CB 0.776 41.583 40.800 0.013 0.000 1.199 133 D HN 0.285 nan 8.370 nan 0.000 0.436 134 Y N 0.635 120.934 120.300 -0.002 0.000 2.387 134 Y HA 0.432 4.979 4.550 -0.006 0.000 0.336 134 Y C -1.067 174.829 175.900 -0.007 0.000 1.067 134 Y CA -0.627 57.472 58.100 -0.001 0.000 1.114 134 Y CB 1.098 39.561 38.460 0.006 0.000 1.208 134 Y HN 0.060 nan 8.280 nan 0.000 0.458 135 V N 8.173 127.558 119.914 -0.882 0.000 2.638 135 V HA 0.339 4.455 4.120 -0.006 0.000 0.306 135 V C -1.921 173.563 176.094 -1.017 0.000 1.052 135 V CA -1.511 60.391 62.300 -0.663 0.000 0.885 135 V CB 1.984 33.606 31.823 -0.335 0.000 0.999 135 V HN 0.781 nan 8.190 nan 0.000 0.424 136 P HA 0.106 nan 4.420 nan 0.000 0.231 136 P C 0.165 177.379 177.300 -0.143 0.000 1.168 136 P CA 0.869 63.782 63.100 -0.310 0.000 0.779 136 P CB 0.938 32.626 31.700 -0.019 0.000 0.844 137 E N -0.446 119.657 120.200 -0.162 0.000 2.410 137 E HA 0.468 4.815 4.350 -0.006 0.000 0.269 137 E C -0.242 176.284 176.600 -0.124 0.000 0.937 137 E CA -0.315 56.029 56.400 -0.093 0.000 0.793 137 E CB 2.241 31.902 29.700 -0.066 0.000 1.314 137 E HN -0.033 nan 8.360 nan 0.000 0.447 138 T N -3.353 111.153 114.554 -0.080 0.000 2.906 138 T HA 0.347 4.694 4.350 -0.006 0.000 0.295 138 T C 0.992 175.641 174.700 -0.084 0.000 1.061 138 T CA -0.671 61.375 62.100 -0.091 0.000 1.000 138 T CB 1.076 69.927 68.868 -0.028 0.000 1.103 138 T HN 0.034 nan 8.240 nan 0.000 0.486 139 V N 1.138 120.978 119.914 -0.123 0.000 2.407 139 V HA -0.118 3.999 4.120 -0.006 0.000 0.248 139 V C 2.067 178.150 176.094 -0.018 0.000 1.055 139 V CA 1.963 64.198 62.300 -0.108 0.000 1.049 139 V CB -1.284 30.465 31.823 -0.124 0.000 0.662 139 V HN 0.908 nan 8.190 nan 0.000 0.455 140 Y N 1.466 121.708 120.300 -0.097 0.000 2.097 140 Y HA -0.294 4.252 4.550 -0.006 0.000 0.282 140 Y C 2.700 178.564 175.900 -0.060 0.000 1.152 140 Y CA 2.061 60.122 58.100 -0.066 0.000 1.136 140 Y CB -0.261 38.152 38.460 -0.079 0.000 0.975 140 Y HN 0.112 nan 8.280 nan 0.000 0.498 141 R N -0.746 119.709 120.500 -0.075 0.000 2.073 141 R HA -0.130 4.207 4.340 -0.006 0.000 0.234 141 R C 2.240 178.437 176.300 -0.171 0.000 1.134 141 R CA 1.698 57.682 56.100 -0.193 0.000 0.952 141 R CB -0.725 29.562 30.300 -0.022 0.000 0.850 141 R HN 0.264 nan 8.270 nan 0.000 0.433 142 V N 1.027 120.947 119.914 0.012 0.000 2.295 142 V HA -0.259 3.857 4.120 -0.006 0.000 0.246 142 V C 2.418 178.614 176.094 0.170 0.000 1.049 142 V CA 2.034 64.434 62.300 0.166 0.000 1.024 142 V CB -0.786 31.104 31.823 0.113 0.000 0.648 142 V HN 0.440 nan 8.190 nan 0.000 0.447 143 A N 0.031 122.861 122.820 0.018 0.000 1.940 143 A HA -0.276 4.041 4.320 -0.006 0.000 0.219 143 A C 2.413 179.991 177.584 -0.010 0.000 1.176 143 A CA 2.152 54.198 52.037 0.014 0.000 0.631 143 A CB -0.593 18.386 19.000 -0.034 0.000 0.814 143 A HN 0.524 nan 8.150 nan 0.000 0.446 144 R N -1.540 118.841 120.500 -0.199 0.000 2.092 144 R HA -0.157 4.180 4.340 -0.006 0.000 0.231 144 R C 2.049 178.275 176.300 -0.124 0.000 1.119 144 R CA 1.416 57.368 56.100 -0.248 0.000 0.970 144 R CB -0.410 29.601 30.300 -0.481 0.000 0.864 144 R HN 0.629 nan 8.270 nan 0.000 0.440 145 H N -0.610 118.452 119.070 -0.014 0.000 2.321 145 H HA -0.155 4.397 4.556 -0.006 0.000 0.300 145 H C 1.747 177.045 175.328 -0.050 0.000 1.087 145 H CA 1.838 57.862 56.048 -0.040 0.000 1.319 145 H CB -0.446 29.279 29.762 -0.062 0.000 1.379 145 H HN 0.287 nan 8.280 nan 0.000 0.501 146 Y N 0.302 120.656 120.300 0.089 0.000 2.200 146 Y HA -0.170 4.376 4.550 -0.006 0.000 0.290 146 Y C 3.106 179.024 175.900 0.029 0.000 1.137 146 Y CA 1.348 59.479 58.100 0.052 0.000 1.163 146 Y CB -0.428 38.060 38.460 0.046 0.000 0.988 146 Y HN 0.077 nan 8.280 nan 0.000 0.518 147 S N 0.479 116.282 115.700 0.171 0.000 2.370 147 S HA -0.205 4.261 4.470 -0.006 0.000 0.226 147 S C 1.983 176.613 174.600 0.050 0.000 1.033 147 S CA 1.550 59.802 58.200 0.087 0.000 1.011 147 S CB -0.260 62.964 63.200 0.039 0.000 0.852 147 S HN 0.579 nan 8.310 nan 0.000 0.457 148 R N 0.351 120.870 120.500 0.031 0.000 2.319 148 R HA 0.320 4.657 4.340 -0.006 0.000 0.204 148 R C 1.143 177.455 176.300 0.019 0.000 0.954 148 R CA 0.778 56.889 56.100 0.019 0.000 1.066 148 R CB -0.178 30.125 30.300 0.006 0.000 0.991 148 R HN 0.312 nan 8.270 nan 0.000 0.486 149 A N 1.412 124.245 122.820 0.022 0.000 2.503 149 A HA 0.238 4.554 4.320 -0.006 0.000 0.263 149 A C -0.033 177.564 177.584 0.022 0.000 1.258 149 A CA -0.542 51.496 52.037 0.002 0.000 0.936 149 A CB 0.294 19.266 19.000 -0.046 0.000 1.070 149 A HN 0.183 nan 8.150 nan 0.000 0.522 150 K N -0.311 120.113 120.400 0.040 0.000 3.069 150 K HA -0.193 4.124 4.320 -0.006 0.000 0.267 150 K C -0.449 176.194 176.600 0.072 0.000 1.082 150 K CA 1.257 57.574 56.287 0.049 0.000 0.782 150 K CB -2.136 30.383 32.500 0.033 0.000 1.230 150 K HN 0.844 nan 8.250 nan 0.000 0.488 151 Q N -0.653 119.215 119.800 0.113 0.000 2.528 151 Q HA 0.554 4.890 4.340 -0.006 0.000 0.289 151 Q C -0.048 176.094 176.000 0.237 0.000 1.091 151 Q CA -0.863 55.041 55.803 0.169 0.000 0.797 151 Q CB 1.983 30.841 28.738 0.200 0.000 1.466 151 Q HN 0.253 nan 8.270 nan 0.000 0.436 152 T N -1.736 112.941 114.554 0.206 0.000 2.912 152 T HA 0.568 4.915 4.350 -0.006 0.000 0.288 152 T C -0.527 174.157 174.700 -0.026 0.000 1.030 152 T CA -0.921 61.240 62.100 0.102 0.000 1.020 152 T CB 0.988 69.890 68.868 0.057 0.000 1.056 152 T HN 0.441 nan 8.240 nan 0.000 0.480 153 L N 2.805 123.809 121.223 -0.365 0.000 2.525 153 L HA 0.337 4.673 4.340 -0.006 0.000 0.278 153 L C -2.363 174.416 176.870 -0.153 0.000 1.218 153 L CA -1.131 53.324 54.840 -0.642 0.000 0.878 153 L CB -0.354 41.396 42.059 -0.515 0.000 1.127 153 L HN 0.487 nan 8.230 nan 0.000 0.492 154 P HA -0.022 nan 4.420 nan 0.000 0.266 154 P C 0.825 178.125 177.300 0.000 0.000 1.195 154 P CA -0.206 62.927 63.100 0.056 0.000 0.768 154 P CB 0.561 32.340 31.700 0.132 0.000 0.838 155 V N 3.503 123.402 119.914 -0.025 0.000 2.469 155 V HA -0.243 3.874 4.120 -0.006 0.000 0.251 155 V C 2.078 178.106 176.094 -0.109 0.000 1.064 155 V CA 1.622 63.910 62.300 -0.021 0.000 1.066 155 V CB -1.041 30.789 31.823 0.012 0.000 0.667 155 V HN 0.593 nan 8.190 nan 0.000 0.461 156 I N -0.475 119.960 120.570 -0.225 0.000 2.264 156 I HA -0.240 3.927 4.170 -0.006 0.000 0.248 156 I C 2.143 178.001 176.117 -0.430 0.000 1.111 156 I CA 1.803 62.892 61.300 -0.353 0.000 1.382 156 I CB -0.411 37.321 38.000 -0.448 0.000 1.060 156 I HN 0.323 nan 8.210 nan 0.000 0.418 157 Y N -0.544 119.583 120.300 -0.290 0.000 2.337 157 Y HA -0.059 4.487 4.550 -0.006 0.000 0.293 157 Y C 2.531 178.090 175.900 -0.569 0.000 1.123 157 Y CA 1.297 59.038 58.100 -0.597 0.000 1.201 157 Y CB -1.008 37.094 38.460 -0.596 0.000 1.011 157 Y HN -0.018 nan 8.280 nan 0.000 0.545 158 V N 0.217 120.089 119.914 -0.069 0.000 2.343 158 V HA -0.311 3.805 4.120 -0.006 0.000 0.247 158 V C 2.174 178.396 176.094 0.213 0.000 1.051 158 V CA 1.895 64.256 62.300 0.101 0.000 1.036 158 V CB -0.544 31.383 31.823 0.173 0.000 0.654 158 V HN 0.335 nan 8.190 nan 0.000 0.451 159 K N -0.174 120.281 120.400 0.092 0.000 2.002 159 K HA -0.143 4.174 4.320 -0.006 0.000 0.209 159 K C 2.154 178.890 176.600 0.226 0.000 1.048 159 K CA 1.546 57.899 56.287 0.110 0.000 0.930 159 K CB -0.401 31.938 32.500 -0.268 0.000 0.714 159 K HN 0.315 nan 8.250 nan 0.000 0.438 160 L N -0.028 121.187 121.223 -0.013 0.000 2.012 160 L HA -0.237 4.099 4.340 -0.006 0.000 0.210 160 L C 2.500 179.486 176.870 0.192 0.000 1.073 160 L CA 1.288 56.129 54.840 0.001 0.000 0.748 160 L CB -0.524 41.466 42.059 -0.115 0.000 0.891 160 L HN 0.201 nan 8.230 nan 0.000 0.431 161 Y N -1.344 119.037 120.300 0.135 0.000 2.163 161 Y HA -0.184 4.362 4.550 -0.006 0.000 0.288 161 Y C 2.596 178.531 175.900 0.059 0.000 1.136 161 Y CA 0.649 58.796 58.100 0.078 0.000 1.147 161 Y CB -0.701 37.792 38.460 0.056 0.000 0.987 161 Y HN 0.111 nan 8.280 nan 0.000 0.509 162 M N -1.445 118.345 119.600 0.318 0.000 2.175 162 M HA -0.220 4.256 4.480 -0.006 0.000 0.264 162 M C 2.168 178.567 176.300 0.165 0.000 1.063 162 M CA 1.291 56.729 55.300 0.230 0.000 1.119 162 M CB -1.594 31.312 32.600 0.509 0.000 1.377 162 M HN 0.383 nan 8.290 nan 0.000 0.415 163 Y N 1.544 121.810 120.300 -0.058 0.000 2.181 163 Y HA -0.266 4.280 4.550 -0.006 0.000 0.288 163 Y C 2.369 178.180 175.900 -0.148 0.000 1.146 163 Y CA 1.974 59.791 58.100 -0.471 0.000 1.164 163 Y CB -0.241 37.834 38.460 -0.641 0.000 0.982 163 Y HN 0.326 nan 8.280 nan 0.000 0.515 164 Q N -0.572 119.276 119.800 0.080 0.000 2.167 164 Q HA -0.161 4.176 4.340 -0.006 0.000 0.202 164 Q C 2.149 178.097 176.000 -0.086 0.000 0.970 164 Q CA 1.423 57.231 55.803 0.009 0.000 0.855 164 Q CB -0.264 28.523 28.738 0.083 0.000 0.911 164 Q HN 0.521 nan 8.270 nan 0.000 0.438 165 L N -0.352 120.792 121.223 -0.133 0.000 2.056 165 L HA -0.107 4.229 4.340 -0.006 0.000 0.207 165 L C 1.721 178.439 176.870 -0.253 0.000 1.078 165 L CA 1.714 56.410 54.840 -0.240 0.000 0.749 165 L CB -0.494 41.351 42.059 -0.356 0.000 0.901 165 L HN 0.040 nan 8.230 nan 0.000 0.433 166 F N 0.177 120.035 119.950 -0.154 0.000 2.216 166 F HA -0.087 4.436 4.527 -0.006 0.000 0.300 166 F C 2.664 178.340 175.800 -0.206 0.000 1.085 166 F CA 1.224 59.120 58.000 -0.172 0.000 1.326 166 F CB -0.627 38.271 39.000 -0.171 0.000 1.027 166 F HN 0.063 nan 8.300 nan 0.000 0.497 167 R N 0.028 120.467 120.500 -0.102 0.000 2.073 167 R HA -0.147 4.189 4.340 -0.006 0.000 0.234 167 R C 2.566 178.800 176.300 -0.110 0.000 1.134 167 R CA 1.718 57.768 56.100 -0.084 0.000 0.952 167 R CB -0.727 29.491 30.300 -0.137 0.000 0.850 167 R HN 0.379 nan 8.270 nan 0.000 0.433 168 S N 0.946 116.546 115.700 -0.166 0.000 2.383 168 S HA -0.126 4.340 4.470 -0.006 0.000 0.229 168 S C 2.077 176.602 174.600 -0.125 0.000 1.030 168 S CA 1.026 59.074 58.200 -0.254 0.000 1.002 168 S CB -0.467 62.654 63.200 -0.131 0.000 0.829 168 S HN 0.239 nan 8.310 nan 0.000 0.467 169 L N 1.205 122.343 121.223 -0.142 0.000 2.072 169 L HA 0.038 4.375 4.340 -0.006 0.000 0.205 169 L C 3.252 179.923 176.870 -0.332 0.000 1.079 169 L CA 1.054 55.712 54.840 -0.304 0.000 0.752 169 L CB -0.935 40.943 42.059 -0.302 0.000 0.906 169 L HN 0.476 nan 8.230 nan 0.000 0.436 170 A N -0.505 122.257 122.820 -0.097 0.000 1.940 170 A HA -0.292 4.025 4.320 -0.006 0.000 0.219 170 A C 2.189 179.806 177.584 0.056 0.000 1.176 170 A CA 1.640 53.683 52.037 0.011 0.000 0.631 170 A CB -0.853 18.203 19.000 0.092 0.000 0.814 170 A HN 0.485 nan 8.150 nan 0.000 0.446 171 Y N 1.221 121.472 120.300 -0.081 0.000 2.133 171 Y HA -0.192 4.355 4.550 -0.006 0.000 0.287 171 Y C 2.173 178.140 175.900 0.113 0.000 1.134 171 Y CA 2.111 60.192 58.100 -0.032 0.000 1.133 171 Y CB -0.266 38.073 38.460 -0.201 0.000 0.987 171 Y HN 0.401 nan 8.280 nan 0.000 0.502 172 I N -2.263 118.386 120.570 0.131 0.000 2.394 172 I HA -0.263 3.903 4.170 -0.006 0.000 0.251 172 I C 1.914 178.191 176.117 0.268 0.000 1.136 172 I CA 1.902 63.327 61.300 0.207 0.000 1.425 172 I CB -0.979 37.230 38.000 0.349 0.000 1.079 172 I HN 0.270 nan 8.210 nan 0.000 0.425 173 H N 1.426 120.543 119.070 0.079 0.000 2.457 173 H HA -0.084 4.469 4.556 -0.006 0.000 0.294 173 H C 2.583 177.893 175.328 -0.030 0.000 1.064 173 H CA 1.083 57.164 56.048 0.054 0.000 1.330 173 H CB 0.114 29.916 29.762 0.066 0.000 1.395 173 H HN 0.569 nan 8.280 nan 0.000 0.541 174 S N 0.411 116.093 115.700 -0.030 0.000 2.474 174 S HA -0.116 4.350 4.470 -0.006 0.000 0.235 174 S C 1.263 175.633 174.600 -0.383 0.000 0.997 174 S CA 0.772 58.831 58.200 -0.236 0.000 0.949 174 S CB -0.456 62.515 63.200 -0.381 0.000 0.766 174 S HN 0.293 nan 8.310 nan 0.000 0.517 175 F N 1.459 121.360 119.950 -0.081 0.000 2.664 175 F HA 0.434 4.958 4.527 -0.006 0.000 0.303 175 F C 1.873 177.654 175.800 -0.031 0.000 1.092 175 F CA 0.013 57.964 58.000 -0.082 0.000 1.305 175 F CB 0.275 39.191 39.000 -0.140 0.000 1.054 175 F HN 0.362 nan 8.300 nan 0.000 0.565 176 G N 1.324 110.196 108.800 0.119 0.000 2.162 176 G HA2 -0.325 3.631 3.960 -0.006 0.000 0.260 176 G HA3 -0.325 3.631 3.960 -0.006 0.000 0.260 176 G C 0.264 175.217 174.900 0.089 0.000 0.976 176 G CA -0.090 45.054 45.100 0.073 0.000 0.655 176 G HN 0.330 nan 8.290 nan 0.000 0.533 177 I N 0.653 121.322 120.570 0.165 0.000 2.371 177 I HA 0.386 4.553 4.170 -0.006 0.000 0.290 177 I C 0.784 177.045 176.117 0.240 0.000 1.028 177 I CA -0.668 60.738 61.300 0.177 0.000 1.345 177 I CB 1.306 39.424 38.000 0.197 0.000 1.407 177 I HN 0.213 nan 8.210 nan 0.000 0.501 178 C N 6.758 126.162 119.300 0.174 0.000 2.329 178 C HA 0.276 4.732 4.460 -0.006 0.000 0.329 178 C C 1.721 176.840 174.990 0.214 0.000 1.275 178 C CA -0.433 58.702 59.018 0.196 0.000 1.726 178 C CB 0.494 28.303 27.740 0.115 0.000 2.291 178 C HN 0.876 nan 8.230 nan 0.000 0.514 179 H N 3.765 122.923 119.070 0.146 0.000 2.363 179 H HA 0.010 4.562 4.556 -0.006 0.000 0.301 179 H C 1.387 176.699 175.328 -0.026 0.000 1.074 179 H CA 2.165 58.200 56.048 -0.021 0.000 1.354 179 H CB 0.115 29.790 29.762 -0.145 0.000 1.397 179 H HN 0.894 nan 8.280 nan 0.000 0.516 180 R N -0.450 120.162 120.500 0.186 0.000 3.977 180 R HA -0.188 4.149 4.340 -0.006 0.000 0.428 180 R C -0.525 175.854 176.300 0.131 0.000 1.079 180 R CA 1.179 57.346 56.100 0.111 0.000 1.269 180 R CB -1.675 28.654 30.300 0.049 0.000 1.856 180 R HN 0.338 nan 8.270 nan 0.000 0.551 181 D N 0.214 120.804 120.400 0.316 0.000 3.078 181 D HA 0.192 4.828 4.640 -0.006 0.000 0.363 181 D C -0.509 175.844 176.300 0.088 0.000 1.391 181 D CA -0.306 53.809 54.000 0.191 0.000 0.754 181 D CB 0.332 41.195 40.800 0.104 0.000 1.238 181 D HN 0.031 nan 8.370 nan 0.000 0.500 182 I N 2.569 123.116 120.570 -0.039 0.000 2.517 182 I HA 0.184 4.351 4.170 -0.006 0.000 0.285 182 I C 0.646 176.580 176.117 -0.305 0.000 1.106 182 I CA 0.392 61.523 61.300 -0.282 0.000 1.402 182 I CB -0.029 37.845 38.000 -0.210 0.000 1.399 182 I HN 0.244 nan 8.210 nan 0.000 0.535 183 K N 6.215 126.355 120.400 -0.435 0.000 2.597 183 K HA 0.479 4.795 4.320 -0.006 0.000 0.282 183 K C -2.926 173.388 176.600 -0.477 0.000 0.975 183 K CA -1.361 54.492 56.287 -0.723 0.000 0.867 183 K CB 1.357 33.460 32.500 -0.662 0.000 1.465 183 K HN -0.102 nan 8.250 nan 0.000 0.417 184 P HA -0.211 nan 4.420 nan 0.000 0.217 184 P C 0.786 178.025 177.300 -0.102 0.000 1.151 184 P CA 1.518 64.528 63.100 -0.150 0.000 0.849 184 P CB 0.144 31.872 31.700 0.048 0.000 0.787 185 Q N -1.502 118.204 119.800 -0.155 0.000 2.364 185 Q HA -0.070 4.267 4.340 -0.006 0.000 0.207 185 Q C 0.871 176.758 176.000 -0.187 0.000 0.970 185 Q CA 0.740 56.433 55.803 -0.183 0.000 0.888 185 Q CB -0.417 28.124 28.738 -0.329 0.000 0.951 185 Q HN 0.310 nan 8.270 nan 0.000 0.469 186 N N -0.049 118.519 118.700 -0.219 0.000 2.235 186 N HA 0.139 4.875 4.740 -0.006 0.000 0.209 186 N C -0.757 174.622 175.510 -0.219 0.000 1.122 186 N CA 0.277 53.197 53.050 -0.217 0.000 0.845 186 N CB 0.670 39.013 38.487 -0.241 0.000 1.004 186 N HN 0.149 nan 8.380 nan 0.000 0.499 187 L N 1.513 122.613 121.223 -0.205 0.000 2.295 187 L HA 0.448 4.784 4.340 -0.006 0.000 0.281 187 L C -0.230 176.523 176.870 -0.196 0.000 1.018 187 L CA -0.468 54.248 54.840 -0.207 0.000 0.841 187 L CB 1.299 43.226 42.059 -0.220 0.000 1.218 187 L HN -0.224 nan 8.230 nan 0.000 0.424 188 L N 4.507 125.622 121.223 -0.180 0.000 2.375 188 L HA 0.546 4.882 4.340 -0.006 0.000 0.271 188 L C -0.343 176.391 176.870 -0.227 0.000 1.107 188 L CA -0.393 54.334 54.840 -0.188 0.000 0.806 188 L CB 1.189 43.148 42.059 -0.166 0.000 1.146 188 L HN 0.473 nan 8.230 nan 0.000 0.447 189 L N 2.155 123.232 121.223 -0.242 0.000 2.408 189 L HA 0.420 4.757 4.340 -0.006 0.000 0.268 189 L C -0.735 176.029 176.870 -0.177 0.000 0.986 189 L CA -0.565 54.113 54.840 -0.270 0.000 0.820 189 L CB 2.505 44.325 42.059 -0.398 0.000 1.303 189 L HN 0.549 nan 8.230 nan 0.000 0.411 190 D N 3.674 124.006 120.400 -0.114 0.000 2.373 190 D HA 0.249 4.885 4.640 -0.006 0.000 0.227 190 D C -1.982 174.309 176.300 -0.014 0.000 1.091 190 D CA -1.721 52.240 54.000 -0.065 0.000 0.840 190 D CB 2.456 43.232 40.800 -0.040 0.000 1.060 190 D HN 0.181 nan 8.370 nan 0.000 0.502 191 P HA -0.146 nan 4.420 nan 0.000 0.216 191 P C 0.615 177.938 177.300 0.039 0.000 1.154 191 P CA 1.140 64.242 63.100 0.004 0.000 0.865 191 P CB 0.413 32.109 31.700 -0.007 0.000 0.789 192 D N -1.993 118.429 120.400 0.036 0.000 2.213 192 D HA -0.053 4.584 4.640 -0.006 0.000 0.205 192 D C 1.780 178.119 176.300 0.064 0.000 0.961 192 D CA 1.739 55.769 54.000 0.050 0.000 0.853 192 D CB -0.678 40.142 40.800 0.034 0.000 0.967 192 D HN 0.309 nan 8.370 nan 0.000 0.496 193 T N -2.494 112.094 114.554 0.056 0.000 3.044 193 T HA 0.455 4.802 4.350 -0.006 0.000 0.250 193 T C 1.326 176.080 174.700 0.089 0.000 1.081 193 T CA 0.621 62.754 62.100 0.054 0.000 1.040 193 T CB 0.481 69.364 68.868 0.025 0.000 0.962 193 T HN 0.143 nan 8.240 nan 0.000 0.506 194 A N 0.166 123.073 122.820 0.146 0.000 2.887 194 A HA -0.096 4.221 4.320 -0.006 0.000 0.257 194 A C 0.397 178.120 177.584 0.232 0.000 1.372 194 A CA 0.625 52.829 52.037 0.279 0.000 0.879 194 A CB -2.646 16.523 19.000 0.280 0.000 1.082 194 A HN 0.601 nan 8.150 nan 0.000 0.703 195 V N 0.175 120.148 119.914 0.098 0.000 2.583 195 V HA 0.525 4.641 4.120 -0.006 0.000 0.287 195 V C 0.526 176.615 176.094 -0.008 0.000 1.051 195 V CA 0.573 62.896 62.300 0.039 0.000 1.010 195 V CB 1.537 33.355 31.823 -0.008 0.000 0.988 195 V HN 0.690 nan 8.190 nan 0.000 0.478 196 L N 5.902 127.118 121.223 -0.012 0.000 2.346 196 L HA 0.647 4.983 4.340 -0.006 0.000 0.276 196 L C -0.468 176.360 176.870 -0.070 0.000 1.006 196 L CA -0.409 54.376 54.840 -0.092 0.000 0.817 196 L CB 1.425 43.431 42.059 -0.087 0.000 1.272 196 L HN 0.566 nan 8.230 nan 0.000 0.421 197 K N 4.939 125.282 120.400 -0.093 0.000 2.443 197 K HA 0.406 4.722 4.320 -0.006 0.000 0.252 197 K C -1.355 175.208 176.600 -0.062 0.000 0.933 197 K CA -0.848 55.407 56.287 -0.053 0.000 0.792 197 K CB 2.415 34.889 32.500 -0.044 0.000 1.185 197 K HN 0.425 nan 8.250 nan 0.000 0.425 198 L N 3.894 125.102 121.223 -0.025 0.000 2.397 198 L HA 0.325 4.662 4.340 -0.006 0.000 0.271 198 L C -0.356 176.563 176.870 0.081 0.000 1.148 198 L CA 0.224 55.037 54.840 -0.046 0.000 0.825 198 L CB 0.345 42.381 42.059 -0.037 0.000 1.117 198 L HN 0.925 nan 8.230 nan 0.000 0.456 199 C N 1.904 121.207 119.300 0.005 0.000 3.318 199 C HA 0.728 5.184 4.460 -0.006 0.000 0.329 199 C C -0.362 174.635 174.990 0.012 0.000 1.449 199 C CA -0.639 58.442 59.018 0.105 0.000 1.397 199 C CB 1.266 29.019 27.740 0.021 0.000 1.810 199 C HN 0.999 nan 8.230 nan 0.000 0.449 200 D N -0.329 120.101 120.400 0.051 0.000 4.044 200 D HA -0.162 4.474 4.640 -0.006 0.000 0.242 200 D C -0.652 175.491 176.300 -0.261 0.000 1.076 200 D CA 0.420 54.362 54.000 -0.096 0.000 1.171 200 D CB -1.106 39.546 40.800 -0.248 0.000 0.866 200 D HN 0.603 nan 8.370 nan 0.000 0.413 201 F N 0.691 120.557 119.950 -0.140 0.000 2.660 201 F HA 0.369 4.892 4.527 -0.006 0.000 0.297 201 F C 2.258 177.969 175.800 -0.148 0.000 1.132 201 F CA 0.225 58.100 58.000 -0.208 0.000 1.372 201 F CB 0.519 39.455 39.000 -0.106 0.000 1.003 201 F HN 0.380 nan 8.300 nan 0.000 0.524 202 G N -0.780 108.006 108.800 -0.023 0.000 2.498 202 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.219 202 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.219 202 G C 1.519 176.534 174.900 0.191 0.000 1.119 202 G CA 0.931 46.125 45.100 0.156 0.000 0.766 202 G HN 0.351 nan 8.290 nan 0.000 0.552 203 S N -0.339 115.383 115.700 0.036 0.000 2.540 203 S HA 0.544 5.011 4.470 -0.006 0.000 0.222 203 S C 1.179 175.748 174.600 -0.052 0.000 1.008 203 S CA 0.006 58.224 58.200 0.029 0.000 0.939 203 S CB 0.654 63.878 63.200 0.039 0.000 0.865 203 S HN 0.591 nan 8.310 nan 0.000 0.499 204 A N 2.276 125.032 122.820 -0.106 0.000 2.483 204 A HA 0.526 4.842 4.320 -0.006 0.000 0.238 204 A C 0.272 177.875 177.584 0.032 0.000 1.070 204 A CA 0.337 52.354 52.037 -0.033 0.000 0.770 204 A CB 0.264 19.324 19.000 0.101 0.000 1.008 204 A HN 0.303 nan 8.150 nan 0.000 0.497 205 K N 0.775 121.207 120.400 0.053 0.000 2.572 205 K HA 0.230 4.547 4.320 -0.006 0.000 0.263 205 K C -1.087 175.538 176.600 0.042 0.000 0.932 205 K CA -0.477 55.830 56.287 0.034 0.000 0.838 205 K CB 1.448 33.955 32.500 0.010 0.000 1.366 205 K HN 0.873 nan 8.250 nan 0.000 0.425 206 Q N 4.606 124.421 119.800 0.024 0.000 2.293 206 Q HA 0.226 4.563 4.340 -0.006 0.000 0.263 206 Q C -0.993 175.005 176.000 -0.002 0.000 1.002 206 Q CA -0.281 55.537 55.803 0.025 0.000 0.910 206 Q CB 0.567 29.317 28.738 0.020 0.000 1.185 206 Q HN 0.452 nan 8.270 nan 0.000 0.401 207 L N 4.682 125.899 121.223 -0.010 0.000 2.276 207 L HA 0.428 4.764 4.340 -0.006 0.000 0.286 207 L C -0.671 176.169 176.870 -0.049 0.000 1.061 207 L CA -0.868 53.942 54.840 -0.051 0.000 0.807 207 L CB 1.323 43.343 42.059 -0.065 0.000 1.177 207 L HN 0.444 nan 8.230 nan 0.000 0.429 208 V N 3.947 123.824 119.914 -0.062 0.000 2.448 208 V HA 0.379 4.496 4.120 -0.006 0.000 0.295 208 V C 0.372 176.430 176.094 -0.060 0.000 1.025 208 V CA -0.987 61.285 62.300 -0.047 0.000 0.859 208 V CB 1.734 33.536 31.823 -0.035 0.000 0.988 208 V HN 0.669 nan 8.190 nan 0.000 0.431 209 R N 2.785 123.256 120.500 -0.047 0.000 2.538 209 R HA 0.059 4.395 4.340 -0.006 0.000 0.273 209 R C 1.503 177.774 176.300 -0.047 0.000 0.967 209 R CA 1.222 57.293 56.100 -0.047 0.000 1.101 209 R CB -0.353 29.929 30.300 -0.031 0.000 0.908 209 R HN 1.275 nan 8.270 nan 0.000 0.411 210 G N 2.200 110.968 108.800 -0.053 0.000 2.245 210 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.264 210 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.264 210 G C -0.117 174.750 174.900 -0.056 0.000 0.985 210 G CA 0.517 45.589 45.100 -0.047 0.000 0.625 210 G HN 0.624 nan 8.290 nan 0.000 0.536 211 E N 1.431 121.588 120.200 -0.071 0.000 2.197 211 E HA 0.452 4.799 4.350 -0.006 0.000 0.281 211 E C -2.531 174.002 176.600 -0.113 0.000 0.995 211 E CA -1.961 54.394 56.400 -0.075 0.000 0.808 211 E CB 1.444 31.103 29.700 -0.068 0.000 1.093 211 E HN 0.179 nan 8.360 nan 0.000 0.394 212 P HA 0.124 nan 4.420 nan 0.000 0.275 212 P C -0.900 176.308 177.300 -0.152 0.000 1.228 212 P CA -0.317 62.711 63.100 -0.121 0.000 0.786 212 P CB 0.683 32.344 31.700 -0.066 0.000 0.927 213 N N 0.109 118.680 118.700 -0.216 0.000 2.229 213 N HA 0.285 5.021 4.740 -0.006 0.000 0.298 213 N C -0.865 174.607 175.510 -0.063 0.000 1.114 213 N CA -0.645 52.288 53.050 -0.195 0.000 0.776 213 N CB 2.096 40.349 38.487 -0.390 0.000 1.501 213 N HN 0.164 nan 8.380 nan 0.000 0.474 214 V N -0.049 119.807 119.914 -0.096 0.000 2.763 214 V HA 0.113 4.229 4.120 -0.006 0.000 0.306 214 V C 1.279 177.315 176.094 -0.096 0.000 1.059 214 V CA 0.042 62.201 62.300 -0.235 0.000 1.138 214 V CB 0.643 31.984 31.823 -0.803 0.000 0.940 214 V HN 0.823 nan 8.190 nan 0.000 0.489 215 S N 2.331 118.005 115.700 -0.043 0.000 2.575 215 S HA 0.065 4.532 4.470 -0.006 0.000 0.215 215 S C 0.929 175.512 174.600 -0.028 0.000 0.966 215 S CA 0.423 58.634 58.200 0.019 0.000 0.911 215 S CB -0.693 62.564 63.200 0.096 0.000 0.780 215 S HN 1.149 nan 8.310 nan 0.000 0.514 216 Y N 1.394 121.709 120.300 0.024 0.000 2.495 216 Y HA 0.596 5.142 4.550 -0.006 0.000 0.293 216 Y C 0.135 176.033 175.900 -0.003 0.000 1.186 216 Y CA -2.130 55.970 58.100 0.000 0.000 1.266 216 Y CB -1.233 37.227 38.460 -0.000 0.000 1.101 216 Y HN 0.235 nan 8.280 nan 0.000 0.517 217 I N -1.882 118.647 120.570 -0.068 0.000 3.078 217 I HA 0.566 4.732 4.170 -0.006 0.000 0.318 217 I C 0.511 176.634 176.117 0.011 0.000 1.016 217 I CA -1.870 59.425 61.300 -0.009 0.000 1.130 217 I CB 0.447 38.414 38.000 -0.054 0.000 1.397 217 I HN 0.175 nan 8.210 nan 0.000 0.570 218 C N 1.400 120.733 119.300 0.055 0.000 0.168 218 C HA -0.092 4.365 4.460 -0.006 0.000 0.017 218 C C 0.402 175.455 174.990 0.107 0.000 0.171 218 C CA -0.053 59.012 59.018 0.079 0.000 0.499 218 C CB -2.026 25.740 27.740 0.043 0.000 3.212 218 C HN 1.066 nan 8.230 nan 0.000 1.118 219 S N 5.840 121.627 115.700 0.145 0.000 2.548 219 S HA 0.407 4.874 4.470 -0.006 0.000 0.277 219 S C 1.142 175.839 174.600 0.163 0.000 1.315 219 S CA 0.005 58.294 58.200 0.147 0.000 1.050 219 S CB 1.502 64.793 63.200 0.152 0.000 0.918 219 S HN 1.055 nan 8.310 nan 0.000 0.497 220 R N 3.246 123.772 120.500 0.042 0.000 2.313 220 R HA -0.315 4.021 4.340 -0.006 0.000 0.218 220 R C 1.366 177.742 176.300 0.125 0.000 1.104 220 R CA 2.553 58.664 56.100 0.020 0.000 0.793 220 R CB -1.830 28.384 30.300 -0.142 0.000 0.964 220 R HN 0.836 nan 8.270 nan 0.000 0.377 221 Y N -1.140 119.088 120.300 -0.120 0.000 2.497 221 Y HA -0.097 4.449 4.550 -0.007 0.000 0.292 221 Y C 1.309 176.955 175.900 -0.424 0.000 1.137 221 Y CA 0.340 58.233 58.100 -0.345 0.000 1.285 221 Y CB -0.136 37.931 38.460 -0.656 0.000 0.991 221 Y HN 0.158 nan 8.280 nan 0.000 0.556 222 Y N -0.293 120.200 120.300 0.322 0.000 2.485 222 Y HA 0.185 4.732 4.550 -0.006 0.000 0.260 222 Y C 0.482 176.594 175.900 0.354 0.000 1.173 222 Y CA -0.803 57.489 58.100 0.320 0.000 1.252 222 Y CB 0.023 38.597 38.460 0.190 0.000 1.123 222 Y HN -0.160 nan 8.280 nan 0.000 0.524 223 R N 1.377 122.061 120.500 0.307 0.000 2.389 223 R HA 0.498 4.834 4.340 -0.006 0.000 0.295 223 R C 0.326 176.560 176.300 -0.109 0.000 1.075 223 R CA -0.202 55.968 56.100 0.117 0.000 1.005 223 R CB 0.706 31.015 30.300 0.014 0.000 0.987 223 R HN 0.140 nan 8.270 nan 0.000 0.452 224 A N 5.169 127.791 122.820 -0.330 0.000 2.483 224 A HA 0.177 4.493 4.320 -0.006 0.000 0.238 224 A C -1.372 175.759 177.584 -0.755 0.000 1.070 224 A CA -1.242 50.206 52.037 -0.982 0.000 0.770 224 A CB 0.052 18.777 19.000 -0.458 0.000 1.008 224 A HN 0.487 nan 8.150 nan 0.000 0.497 225 P HA -0.240 nan 4.420 nan 0.000 0.216 225 P C 1.320 178.510 177.300 -0.183 0.000 1.153 225 P CA 1.778 64.572 63.100 -0.510 0.000 0.858 225 P CB 0.006 31.523 31.700 -0.305 0.000 0.789 226 E N 0.334 120.484 120.200 -0.084 0.000 2.153 226 E HA -0.162 4.185 4.350 -0.006 0.000 0.194 226 E C 1.974 178.586 176.600 0.020 0.000 0.988 226 E CA 1.191 57.639 56.400 0.080 0.000 0.811 226 E CB -1.323 28.415 29.700 0.062 0.000 0.746 226 E HN 0.291 nan 8.360 nan 0.000 0.466 227 L N 0.432 121.576 121.223 -0.131 0.000 2.109 227 L HA -0.047 4.289 4.340 -0.006 0.000 0.207 227 L C 2.799 179.609 176.870 -0.101 0.000 1.086 227 L CA 0.763 55.517 54.840 -0.143 0.000 0.760 227 L CB -0.381 41.535 42.059 -0.238 0.000 0.910 227 L HN 0.039 nan 8.230 nan 0.000 0.437 228 I N -0.721 119.733 120.570 -0.192 0.000 2.226 228 I HA -0.291 3.875 4.170 -0.006 0.000 0.245 228 I C 1.971 177.962 176.117 -0.210 0.000 1.100 228 I CA 1.427 62.579 61.300 -0.247 0.000 1.374 228 I CB -0.266 37.477 38.000 -0.427 0.000 1.057 228 I HN 0.103 nan 8.210 nan 0.000 0.413 229 F N 1.198 121.114 119.950 -0.057 0.000 2.722 229 F HA 0.091 4.613 4.527 -0.008 0.000 0.298 229 F C 1.871 177.670 175.800 -0.001 0.000 1.175 229 F CA 0.816 58.800 58.000 -0.027 0.000 1.462 229 F CB -0.850 38.122 39.000 -0.047 0.000 1.111 229 F HN 0.239 nan 8.300 nan 0.000 0.592 230 G N -0.061 108.823 108.800 0.139 0.000 2.136 230 G HA2 -0.139 3.818 3.960 -0.006 0.000 0.242 230 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.242 230 G C 0.438 175.416 174.900 0.130 0.000 0.989 230 G CA -0.115 45.056 45.100 0.120 0.000 0.682 230 G HN 0.668 nan 8.290 nan 0.000 0.522 231 A N -0.096 122.813 122.820 0.150 0.000 2.445 231 A HA 0.689 5.005 4.320 -0.006 0.000 0.242 231 A C 1.475 179.196 177.584 0.229 0.000 1.075 231 A CA 1.448 53.582 52.037 0.161 0.000 0.777 231 A CB 0.371 19.471 19.000 0.168 0.000 1.013 231 A HN 1.595 nan 8.150 nan 0.000 0.493 232 T N -2.108 112.521 114.554 0.125 0.000 3.040 232 T HA 0.141 4.488 4.350 -0.006 0.000 0.266 232 T C 0.127 174.729 174.700 -0.164 0.000 1.005 232 T CA 0.535 62.656 62.100 0.036 0.000 0.906 232 T CB -0.007 68.863 68.868 0.003 0.000 1.082 232 T HN 0.670 nan 8.240 nan 0.000 0.531 233 D N 1.002 121.350 120.400 -0.088 0.000 2.559 233 D HA 0.095 4.732 4.640 -0.006 0.000 0.234 233 D C 0.307 176.532 176.300 -0.124 0.000 1.226 233 D CA -0.835 53.078 54.000 -0.146 0.000 0.830 233 D CB -1.001 39.764 40.800 -0.059 0.000 1.028 233 D HN 0.624 nan 8.370 nan 0.000 0.492 234 Y N 0.527 120.820 120.300 -0.012 0.000 2.385 234 Y HA 0.450 4.996 4.550 -0.007 0.000 0.346 234 Y C 0.969 176.861 175.900 -0.013 0.000 1.270 234 Y CA -0.826 57.270 58.100 -0.007 0.000 1.472 234 Y CB 0.080 38.537 38.460 -0.006 0.000 1.354 234 Y HN -0.045 nan 8.280 nan 0.000 0.611 235 T N -2.668 112.012 114.554 0.210 0.000 2.870 235 T HA 0.312 4.658 4.350 -0.006 0.000 0.277 235 T C 0.752 175.532 174.700 0.134 0.000 1.000 235 T CA -0.463 61.697 62.100 0.100 0.000 0.982 235 T CB 1.009 69.905 68.868 0.046 0.000 1.249 235 T HN 0.627 nan 8.240 nan 0.000 0.589 236 S N 0.714 116.399 115.700 -0.025 0.000 2.500 236 S HA -0.060 4.406 4.470 -0.006 0.000 0.239 236 S C 2.086 176.678 174.600 -0.012 0.000 0.989 236 S CA 1.028 59.114 58.200 -0.190 0.000 0.951 236 S CB -0.758 61.988 63.200 -0.756 0.000 0.759 236 S HN 0.878 nan 8.310 nan 0.000 0.523 237 S N 1.966 117.718 115.700 0.087 0.000 2.547 237 S HA -0.038 4.428 4.470 -0.006 0.000 0.235 237 S C 1.678 176.415 174.600 0.230 0.000 0.980 237 S CA 0.569 58.879 58.200 0.183 0.000 0.941 237 S CB -0.969 62.330 63.200 0.165 0.000 0.763 237 S HN 0.767 nan 8.310 nan 0.000 0.532 238 I N -0.979 119.701 120.570 0.184 0.000 2.493 238 I HA -0.027 4.139 4.170 -0.006 0.000 0.254 238 I C 1.452 177.715 176.117 0.242 0.000 1.160 238 I CA 1.282 62.679 61.300 0.162 0.000 1.445 238 I CB -0.454 37.539 38.000 -0.012 0.000 1.086 238 I HN -0.022 nan 8.210 nan 0.000 0.433 239 D N 1.523 122.077 120.400 0.257 0.000 2.183 239 D HA -0.077 4.559 4.640 -0.006 0.000 0.203 239 D C 2.509 178.974 176.300 0.275 0.000 0.969 239 D CA 1.108 55.266 54.000 0.264 0.000 0.842 239 D CB -0.097 40.916 40.800 0.355 0.000 0.957 239 D HN 0.296 nan 8.370 nan 0.000 0.484 240 V N 0.805 120.924 119.914 0.341 0.000 2.358 240 V HA -0.177 3.939 4.120 -0.006 0.000 0.246 240 V C 2.155 178.448 176.094 0.333 0.000 1.047 240 V CA 1.157 63.671 62.300 0.357 0.000 1.035 240 V CB -0.397 31.626 31.823 0.334 0.000 0.658 240 V HN 0.401 nan 8.190 nan 0.000 0.452 241 W N 1.012 122.422 121.300 0.183 0.000 2.335 241 W HA -0.213 4.444 4.660 -0.005 0.000 0.311 241 W C 2.495 179.131 176.519 0.196 0.000 1.213 241 W CA 2.101 59.554 57.345 0.180 0.000 1.274 241 W CB -0.524 29.026 29.460 0.151 0.000 1.148 241 W HN 0.318 nan 8.180 nan 0.000 0.498 242 S N 1.031 116.988 115.700 0.428 0.000 2.370 242 S HA -0.191 4.276 4.470 -0.006 0.000 0.226 242 S C 2.137 176.822 174.600 0.142 0.000 1.033 242 S CA 1.946 60.343 58.200 0.328 0.000 1.011 242 S CB -0.870 62.479 63.200 0.248 0.000 0.852 242 S HN 0.374 nan 8.310 nan 0.000 0.457 243 A N 1.426 124.283 122.820 0.063 0.000 1.902 243 A HA 0.058 4.374 4.320 -0.006 0.000 0.217 243 A C 2.348 179.915 177.584 -0.028 0.000 1.181 243 A CA 1.740 53.726 52.037 -0.084 0.000 0.623 243 A CB -1.413 17.432 19.000 -0.257 0.000 0.818 243 A HN 0.527 nan 8.150 nan 0.000 0.443 244 G N -1.000 107.813 108.800 0.022 0.000 2.422 244 G HA2 -0.262 3.694 3.960 -0.006 0.000 0.218 244 G HA3 -0.262 3.694 3.960 -0.006 0.000 0.218 244 G C 1.544 176.377 174.900 -0.110 0.000 1.146 244 G CA 1.304 46.366 45.100 -0.063 0.000 0.769 244 G HN 0.524 nan 8.290 nan 0.000 0.547 245 C N -0.213 119.034 119.300 -0.088 0.000 2.440 245 C HA 0.042 4.499 4.460 -0.006 0.000 0.278 245 C C 3.050 178.113 174.990 0.121 0.000 1.295 245 C CA 0.593 59.610 59.018 -0.002 0.000 1.738 245 C CB -0.777 27.077 27.740 0.190 0.000 1.987 245 C HN 0.295 nan 8.230 nan 0.000 0.492 246 V N 0.868 120.862 119.914 0.133 0.000 2.358 246 V HA -0.171 3.946 4.120 -0.006 0.000 0.246 246 V C 2.347 178.466 176.094 0.042 0.000 1.047 246 V CA 1.884 64.240 62.300 0.094 0.000 1.035 246 V CB -0.754 31.050 31.823 -0.031 0.000 0.658 246 V HN 0.519 nan 8.190 nan 0.000 0.452 247 L N 1.277 122.499 121.223 -0.002 0.000 1.989 247 L HA -0.121 4.215 4.340 -0.006 0.000 0.211 247 L C 2.472 179.317 176.870 -0.041 0.000 1.071 247 L CA 2.585 57.410 54.840 -0.026 0.000 0.749 247 L CB -1.092 40.929 42.059 -0.062 0.000 0.890 247 L HN 0.206 nan 8.230 nan 0.000 0.431 248 A N -0.758 122.053 122.820 -0.017 0.000 1.908 248 A HA -0.311 4.005 4.320 -0.006 0.000 0.218 248 A C 2.343 180.011 177.584 0.141 0.000 1.181 248 A CA 1.999 54.109 52.037 0.121 0.000 0.627 248 A CB -0.880 18.179 19.000 0.098 0.000 0.818 248 A HN 0.684 nan 8.150 nan 0.000 0.445 249 E N -0.258 119.983 120.200 0.069 0.000 2.077 249 E HA -0.152 4.194 4.350 -0.006 0.000 0.193 249 E C 1.895 178.541 176.600 0.076 0.000 0.989 249 E CA 1.090 57.536 56.400 0.077 0.000 0.800 249 E CB -0.205 29.573 29.700 0.132 0.000 0.746 249 E HN 0.647 nan 8.360 nan 0.000 0.452 250 L N 0.410 121.669 121.223 0.059 0.000 2.141 250 L HA -0.151 4.186 4.340 -0.006 0.000 0.209 250 L C 2.442 179.327 176.870 0.025 0.000 1.094 250 L CA 0.623 55.485 54.840 0.037 0.000 0.763 250 L CB -0.240 41.845 42.059 0.043 0.000 0.908 250 L HN 0.257 nan 8.230 nan 0.000 0.437 251 L N -0.817 120.418 121.223 0.020 0.000 2.072 251 L HA -0.177 4.160 4.340 -0.006 0.000 0.205 251 L C 2.378 179.341 176.870 0.155 0.000 1.079 251 L CA 1.044 55.882 54.840 -0.004 0.000 0.752 251 L CB -0.254 41.642 42.059 -0.271 0.000 0.906 251 L HN 0.240 nan 8.230 nan 0.000 0.436 252 L N -0.945 120.419 121.223 0.236 0.000 2.209 252 L HA 0.057 4.393 4.340 -0.006 0.000 0.207 252 L C 1.627 178.552 176.870 0.092 0.000 1.094 252 L CA 0.983 55.937 54.840 0.191 0.000 0.790 252 L CB -0.261 41.866 42.059 0.113 0.000 0.932 252 L HN 0.495 nan 8.230 nan 0.000 0.447 253 G N -0.403 108.441 108.800 0.072 0.000 2.176 253 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.232 253 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.232 253 G C 0.095 175.018 174.900 0.039 0.000 0.986 253 G CA 0.265 45.399 45.100 0.057 0.000 0.643 253 G HN 0.466 nan 8.290 nan 0.000 0.522 254 Q N -1.315 118.501 119.800 0.025 0.000 2.575 254 Q HA 0.624 4.960 4.340 -0.006 0.000 0.290 254 Q C -3.406 172.581 176.000 -0.022 0.000 0.963 254 Q CA -2.192 53.615 55.803 0.006 0.000 0.783 254 Q CB 1.417 30.141 28.738 -0.023 0.000 1.467 254 Q HN 0.079 nan 8.270 nan 0.000 0.402 255 P HA 0.044 nan 4.420 nan 0.000 0.265 255 P C -0.099 177.057 177.300 -0.240 0.000 1.193 255 P CA 0.185 63.214 63.100 -0.118 0.000 0.765 255 P CB 0.559 32.125 31.700 -0.223 0.000 0.823 256 I N 1.856 122.229 120.570 -0.329 0.000 2.716 256 I HA 0.001 4.167 4.170 -0.006 0.000 0.259 256 I C -0.025 175.759 176.117 -0.554 0.000 1.172 256 I CA 0.840 61.819 61.300 -0.535 0.000 1.478 256 I CB 0.243 37.769 38.000 -0.790 0.000 1.104 256 I HN 0.138 nan 8.210 nan 0.000 0.439 257 F N 2.834 122.672 119.950 -0.187 0.000 2.542 257 F HA 0.448 4.972 4.527 -0.005 0.000 0.323 257 F C -2.215 173.407 175.800 -0.297 0.000 1.411 257 F CA -3.316 54.582 58.000 -0.169 0.000 1.124 257 F CB -0.444 38.544 39.000 -0.020 0.000 1.331 257 F HN -0.055 nan 8.300 nan 0.000 0.560 258 P HA 0.607 nan 4.420 nan 0.000 0.277 258 P C -0.031 177.141 177.300 -0.213 0.000 1.271 258 P CA -0.158 62.553 63.100 -0.648 0.000 0.795 258 P CB 2.150 33.439 31.700 -0.685 0.000 1.101 259 G N 0.054 108.802 108.800 -0.087 0.000 2.322 259 G HA2 0.068 4.024 3.960 -0.006 0.000 0.289 259 G HA3 0.068 4.024 3.960 -0.006 0.000 0.289 259 G C -0.395 174.588 174.900 0.137 0.000 1.687 259 G CA -0.478 44.644 45.100 0.037 0.000 0.944 259 G HN 0.316 nan 8.290 nan 0.000 0.718 260 D N -0.202 120.258 120.400 0.099 0.000 2.323 260 D HA 0.129 4.765 4.640 -0.006 0.000 0.209 260 D C 1.762 178.102 176.300 0.067 0.000 0.973 260 D CA 1.513 55.571 54.000 0.096 0.000 0.874 260 D CB 0.552 41.393 40.800 0.068 0.000 0.930 260 D HN 0.687 nan 8.370 nan 0.000 0.521 261 S N -1.757 113.975 115.700 0.053 0.000 2.638 261 S HA 0.580 5.047 4.470 -0.006 0.000 0.302 261 S C 1.354 175.972 174.600 0.031 0.000 1.096 261 S CA -0.367 57.855 58.200 0.036 0.000 0.953 261 S CB 1.915 65.131 63.200 0.027 0.000 1.107 261 S HN -0.016 nan 8.310 nan 0.000 0.503 262 G N 0.564 109.371 108.800 0.012 0.000 2.422 262 G HA2 -0.114 3.842 3.960 -0.006 0.000 0.218 262 G HA3 -0.114 3.842 3.960 -0.006 0.000 0.218 262 G C 1.127 176.028 174.900 0.001 0.000 1.146 262 G CA 1.009 46.096 45.100 -0.023 0.000 0.769 262 G HN 0.646 nan 8.290 nan 0.000 0.547 263 V N 1.481 121.433 119.914 0.063 0.000 2.295 263 V HA -0.175 3.941 4.120 -0.006 0.000 0.246 263 V C 2.579 178.765 176.094 0.155 0.000 1.049 263 V CA 2.199 64.601 62.300 0.170 0.000 1.024 263 V CB -0.433 31.437 31.823 0.078 0.000 0.648 263 V HN 0.283 nan 8.190 nan 0.000 0.447 264 D N -0.409 120.036 120.400 0.075 0.000 2.144 264 D HA -0.188 4.449 4.640 -0.006 0.000 0.199 264 D C 2.327 178.643 176.300 0.027 0.000 0.984 264 D CA 1.259 55.291 54.000 0.054 0.000 0.834 264 D CB -0.225 40.595 40.800 0.034 0.000 0.955 264 D HN 0.544 nan 8.370 nan 0.000 0.465 265 Q N 0.082 119.886 119.800 0.008 0.000 2.050 265 Q HA -0.058 4.279 4.340 -0.006 0.000 0.202 265 Q C 2.533 178.463 176.000 -0.115 0.000 0.980 265 Q CA 0.749 56.536 55.803 -0.027 0.000 0.840 265 Q CB -0.126 28.602 28.738 -0.017 0.000 0.898 265 Q HN 0.286 nan 8.270 nan 0.000 0.424 266 L N -0.095 121.033 121.223 -0.159 0.000 2.131 266 L HA -0.187 4.149 4.340 -0.006 0.000 0.210 266 L C 2.277 178.997 176.870 -0.251 0.000 1.092 266 L CA 0.643 55.290 54.840 -0.322 0.000 0.759 266 L CB -0.375 41.355 42.059 -0.548 0.000 0.903 266 L HN 0.126 nan 8.230 nan 0.000 0.435 267 V N -0.555 119.335 119.914 -0.040 0.000 2.358 267 V HA -0.211 3.905 4.120 -0.006 0.000 0.246 267 V C 2.485 178.557 176.094 -0.038 0.000 1.047 267 V CA 1.493 63.810 62.300 0.028 0.000 1.035 267 V CB -0.399 31.495 31.823 0.118 0.000 0.658 267 V HN 0.420 nan 8.190 nan 0.000 0.452 268 E N -0.062 120.113 120.200 -0.042 0.000 2.106 268 E HA -0.120 4.226 4.350 -0.006 0.000 0.192 268 E C 2.136 178.704 176.600 -0.053 0.000 0.984 268 E CA 1.155 57.553 56.400 -0.004 0.000 0.806 268 E CB -0.220 29.532 29.700 0.087 0.000 0.750 268 E HN 0.573 nan 8.360 nan 0.000 0.458 269 I N 0.683 121.068 120.570 -0.308 0.000 2.252 269 I HA -0.224 3.942 4.170 -0.006 0.000 0.245 269 I C 2.378 178.354 176.117 -0.235 0.000 1.102 269 I CA 0.816 61.745 61.300 -0.618 0.000 1.385 269 I CB -0.191 37.415 38.000 -0.658 0.000 1.064 269 I HN 0.017 nan 8.210 nan 0.000 0.414 270 I N 0.674 121.171 120.570 -0.122 0.000 2.286 270 I HA -0.281 3.886 4.170 -0.006 0.000 0.248 270 I C 2.392 178.490 176.117 -0.032 0.000 1.115 270 I CA 1.380 62.673 61.300 -0.012 0.000 1.392 270 I CB -0.339 37.638 38.000 -0.039 0.000 1.065 270 I HN 0.143 nan 8.210 nan 0.000 0.418 271 K N 0.128 120.485 120.400 -0.072 0.000 2.152 271 K HA -0.147 4.169 4.320 -0.006 0.000 0.206 271 K C 1.938 178.431 176.600 -0.179 0.000 1.048 271 K CA 1.206 57.421 56.287 -0.120 0.000 0.933 271 K CB -0.034 32.369 32.500 -0.161 0.000 0.721 271 K HN 0.219 nan 8.250 nan 0.000 0.447 272 V N 0.771 120.580 119.914 -0.176 0.000 2.492 272 V HA -0.072 4.044 4.120 -0.006 0.000 0.241 272 V C 1.870 177.809 176.094 -0.258 0.000 1.041 272 V CA 1.014 63.142 62.300 -0.287 0.000 1.057 272 V CB -0.104 31.479 31.823 -0.401 0.000 0.711 272 V HN 0.223 nan 8.190 nan 0.000 0.468 273 L N 0.108 121.241 121.223 -0.150 0.000 2.509 273 L HA 0.415 4.752 4.340 -0.006 0.000 0.222 273 L C 1.150 178.079 176.870 0.098 0.000 1.123 273 L CA 0.840 55.647 54.840 -0.054 0.000 0.856 273 L CB -0.729 41.183 42.059 -0.245 0.000 0.985 273 L HN 0.559 nan 8.230 nan 0.000 0.456 274 G N 0.212 109.069 108.800 0.095 0.000 2.756 274 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.678 274 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.678 274 G C -0.246 174.769 174.900 0.191 0.000 1.349 274 G CA -0.711 44.464 45.100 0.125 0.000 0.847 274 G HN -0.027 nan 8.290 nan 0.000 0.548 275 T N 3.354 117.971 114.554 0.104 0.000 2.888 275 T HA 0.466 4.812 4.350 -0.006 0.000 0.301 275 T C -1.785 172.894 174.700 -0.036 0.000 1.001 275 T CA 0.144 62.265 62.100 0.036 0.000 1.147 275 T CB 0.887 69.770 68.868 0.024 0.000 0.931 275 T HN 0.551 nan 8.240 nan 0.000 0.541 276 P HA 0.136 nan 4.420 nan 0.000 0.268 276 P C 0.368 177.524 177.300 -0.240 0.000 1.204 276 P CA -0.346 62.428 63.100 -0.544 0.000 0.768 276 P CB 0.209 31.398 31.700 -0.853 0.000 0.842 277 T N -0.100 114.360 114.554 -0.155 0.000 2.828 277 T HA 0.163 4.509 4.350 -0.006 0.000 0.290 277 T C 1.311 175.939 174.700 -0.120 0.000 1.019 277 T CA -0.577 61.471 62.100 -0.087 0.000 1.031 277 T CB 0.801 69.649 68.868 -0.034 0.000 1.001 277 T HN 0.333 nan 8.240 nan 0.000 0.531 278 R N 0.118 120.566 120.500 -0.087 0.000 2.105 278 R HA -0.143 4.193 4.340 -0.006 0.000 0.239 278 R C 2.113 178.353 176.300 -0.100 0.000 1.135 278 R CA 1.722 57.764 56.100 -0.096 0.000 0.967 278 R CB -0.345 29.916 30.300 -0.064 0.000 0.861 278 R HN 0.819 nan 8.270 nan 0.000 0.442 279 E N 0.797 120.955 120.200 -0.070 0.000 2.072 279 E HA -0.179 4.168 4.350 -0.006 0.000 0.191 279 E C 1.888 178.448 176.600 -0.067 0.000 0.985 279 E CA 1.600 57.967 56.400 -0.055 0.000 0.801 279 E CB -0.047 29.638 29.700 -0.025 0.000 0.750 279 E HN 0.414 nan 8.360 nan 0.000 0.452 280 Q N -0.213 119.540 119.800 -0.078 0.000 2.084 280 Q HA -0.117 4.219 4.340 -0.006 0.000 0.202 280 Q C 2.378 178.283 176.000 -0.158 0.000 0.978 280 Q CA 1.613 57.368 55.803 -0.079 0.000 0.844 280 Q CB -0.194 28.489 28.738 -0.091 0.000 0.898 280 Q HN 0.375 nan 8.270 nan 0.000 0.426 281 I N 0.438 120.856 120.570 -0.253 0.000 2.208 281 I HA -0.315 3.851 4.170 -0.006 0.000 0.245 281 I C 2.660 178.612 176.117 -0.275 0.000 1.097 281 I CA 1.149 62.223 61.300 -0.376 0.000 1.363 281 I CB -0.329 37.425 38.000 -0.411 0.000 1.051 281 I HN 0.198 nan 8.210 nan 0.000 0.413 282 R N 1.433 121.829 120.500 -0.174 0.000 2.083 282 R HA -0.213 4.124 4.340 -0.006 0.000 0.237 282 R C 2.026 178.276 176.300 -0.082 0.000 1.137 282 R CA 1.864 57.894 56.100 -0.117 0.000 0.951 282 R CB -0.166 30.086 30.300 -0.079 0.000 0.851 282 R HN 0.402 nan 8.270 nan 0.000 0.434 283 E N -0.049 120.115 120.200 -0.060 0.000 2.204 283 E HA -0.110 4.237 4.350 -0.006 0.000 0.194 283 E C 0.723 177.318 176.600 -0.008 0.000 0.989 283 E CA 0.662 57.050 56.400 -0.019 0.000 0.824 283 E CB 0.025 29.730 29.700 0.009 0.000 0.756 283 E HN 0.382 nan 8.360 nan 0.000 0.477 293 F N 1.120 121.077 119.950 0.011 0.000 2.397 293 F HA 0.594 5.120 4.527 -0.002 0.000 0.331 293 F C -1.632 174.169 175.800 0.002 0.000 1.090 293 F CA -2.362 55.643 58.000 0.009 0.000 1.065 293 F CB 1.297 40.308 39.000 0.019 0.000 1.184 293 F HN -0.047 nan 8.300 nan 0.000 0.499 294 P HA -0.003 nan 4.420 nan 0.000 0.267 294 P C -0.572 176.789 177.300 0.102 0.000 1.209 294 P CA -0.180 62.979 63.100 0.099 0.000 0.763 294 P CB 0.390 32.133 31.700 0.072 0.000 0.816 295 Q N 3.521 123.363 119.800 0.069 0.000 3.034 295 Q HA 0.053 4.390 4.340 -0.006 0.000 0.249 295 Q C -0.188 175.839 176.000 0.046 0.000 1.282 295 Q CA -0.050 55.786 55.803 0.055 0.000 0.918 295 Q CB -0.692 28.070 28.738 0.039 0.000 1.772 295 Q HN 0.502 nan 8.270 nan 0.000 0.498 296 I N 1.702 122.302 120.570 0.050 0.000 2.638 296 I HA 0.075 4.241 4.170 -0.006 0.000 0.286 296 I C 0.675 176.818 176.117 0.045 0.000 1.088 296 I CA -0.051 61.273 61.300 0.039 0.000 1.397 296 I CB 0.944 38.962 38.000 0.030 0.000 1.414 296 I HN 0.316 nan 8.210 nan 0.000 0.566 297 K N 3.234 123.660 120.400 0.044 0.000 2.646 297 K HA 0.572 4.889 4.320 -0.006 0.000 0.270 297 K C -0.162 176.475 176.600 0.061 0.000 1.026 297 K CA -0.819 55.499 56.287 0.052 0.000 1.043 297 K CB 0.436 32.963 32.500 0.045 0.000 1.383 297 K HN 0.657 nan 8.250 nan 0.000 0.513 298 A N 1.600 124.459 122.820 0.064 0.000 2.484 298 A HA -0.007 4.309 4.320 -0.006 0.000 0.268 298 A C -0.685 176.931 177.584 0.053 0.000 1.114 298 A CA 0.272 52.347 52.037 0.064 0.000 0.780 298 A CB -0.680 18.362 19.000 0.071 0.000 1.061 298 A HN 0.654 nan 8.150 nan 0.000 0.505 299 H N 3.910 122.929 119.070 -0.086 0.000 2.652 299 H HA 0.440 4.992 4.556 -0.006 0.000 0.298 299 H C -2.507 172.746 175.328 -0.124 0.000 1.076 299 H CA -1.937 54.036 56.048 -0.125 0.000 1.360 299 H CB 0.555 30.195 29.762 -0.204 0.000 1.421 299 H HN 0.351 nan 8.280 nan 0.000 0.464 300 P HA -0.109 nan 4.420 nan 0.000 0.252 300 P C 0.101 177.239 177.300 -0.269 0.000 1.183 300 P CA 0.347 63.289 63.100 -0.263 0.000 0.973 300 P CB -0.176 31.395 31.700 -0.214 0.000 0.990 301 W N 2.200 123.424 121.300 -0.126 0.000 2.285 301 W HA -0.253 4.404 4.660 -0.005 0.000 0.290 301 W C 2.085 178.609 176.519 0.008 0.000 1.217 301 W CA 1.764 59.101 57.345 -0.013 0.000 1.207 301 W CB -1.341 28.161 29.460 0.071 0.000 1.136 301 W HN 0.267 nan 8.180 nan 0.000 0.546 302 T N -0.543 114.129 114.554 0.197 0.000 2.833 302 T HA -0.235 4.111 4.350 -0.006 0.000 0.269 302 T C 1.572 176.323 174.700 0.086 0.000 1.054 302 T CA 1.577 63.769 62.100 0.153 0.000 1.135 302 T CB -0.266 68.648 68.868 0.077 0.000 0.869 302 T HN -0.058 nan 8.240 nan 0.000 0.466 303 K N 0.994 121.367 120.400 -0.045 0.000 2.362 303 K HA 0.053 4.369 4.320 -0.006 0.000 0.200 303 K C 1.814 178.449 176.600 0.058 0.000 1.046 303 K CA 0.388 56.657 56.287 -0.030 0.000 0.952 303 K CB -0.430 31.961 32.500 -0.181 0.000 0.753 303 K HN 0.181 nan 8.250 nan 0.000 0.466 304 V N 0.262 120.178 119.914 0.004 0.000 2.323 304 V HA -0.034 4.082 4.120 -0.006 0.000 0.244 304 V C 0.810 176.651 176.094 -0.423 0.000 1.041 304 V CA 1.130 63.273 62.300 -0.261 0.000 1.025 304 V CB -0.374 31.115 31.823 -0.556 0.000 0.656 304 V HN 0.024 nan 8.190 nan 0.000 0.451 305 F N 0.163 120.162 119.950 0.082 0.000 2.411 305 F HA 0.514 5.038 4.527 -0.006 0.000 0.324 305 F C 0.987 176.805 175.800 0.030 0.000 1.086 305 F CA -1.341 56.685 58.000 0.043 0.000 1.028 305 F CB 0.288 39.307 39.000 0.032 0.000 1.284 305 F HN 0.034 nan 8.300 nan 0.000 0.501 306 R N 1.869 122.505 120.500 0.227 0.000 2.784 306 R HA 0.278 4.614 4.340 -0.006 0.000 0.266 306 R C -2.672 173.696 176.300 0.113 0.000 1.044 306 R CA -1.360 54.817 56.100 0.127 0.000 1.151 306 R CB -0.612 29.749 30.300 0.102 0.000 1.037 306 R HN 0.292 nan 8.270 nan 0.000 0.478 307 P HA 0.018 nan 4.420 nan 0.000 0.268 307 P C -0.518 176.812 177.300 0.051 0.000 1.205 307 P CA -0.096 63.040 63.100 0.060 0.000 0.771 307 P CB 0.688 32.415 31.700 0.044 0.000 0.858 308 R N -1.779 118.746 120.500 0.041 0.000 3.584 308 R HA -0.069 4.267 4.340 -0.006 0.000 0.488 308 R C -0.072 176.239 176.300 0.019 0.000 0.869 308 R CA 0.605 56.721 56.100 0.027 0.000 1.325 308 R CB -3.398 26.917 30.300 0.025 0.000 2.015 308 R HN 0.505 nan 8.270 nan 0.000 0.489 309 T N 3.806 118.375 114.554 0.024 0.000 2.888 309 T HA 0.274 4.621 4.350 -0.006 0.000 0.301 309 T C -2.184 172.491 174.700 -0.043 0.000 1.001 309 T CA -0.549 61.538 62.100 -0.023 0.000 1.147 309 T CB 0.985 69.834 68.868 -0.031 0.000 0.931 309 T HN -0.055 nan 8.240 nan 0.000 0.541 310 P HA 0.106 nan 4.420 nan 0.000 0.264 310 P C -1.914 175.346 177.300 -0.068 0.000 1.193 310 P CA -1.150 61.937 63.100 -0.022 0.000 0.763 310 P CB 0.219 31.953 31.700 0.058 0.000 0.810 311 P HA -0.172 nan 4.420 nan 0.000 0.218 311 P C 0.963 178.225 177.300 -0.064 0.000 1.148 311 P CA 1.381 64.457 63.100 -0.041 0.000 0.822 311 P CB 0.100 31.793 31.700 -0.012 0.000 0.784 312 E N -0.321 119.870 120.200 -0.015 0.000 2.150 312 E HA -0.092 4.254 4.350 -0.006 0.000 0.193 312 E C 2.103 178.611 176.600 -0.154 0.000 0.985 312 E CA 1.287 57.714 56.400 0.046 0.000 0.814 312 E CB -1.028 28.775 29.700 0.172 0.000 0.752 312 E HN 0.171 nan 8.360 nan 0.000 0.466 313 A N 0.664 123.258 122.820 -0.378 0.000 1.898 313 A HA -0.130 4.187 4.320 -0.006 0.000 0.216 313 A C 2.199 179.326 177.584 -0.763 0.000 1.181 313 A CA 1.077 52.522 52.037 -0.986 0.000 0.620 313 A CB -0.547 17.916 19.000 -0.895 0.000 0.819 313 A HN 0.191 nan 8.150 nan 0.000 0.442 314 I N -0.287 119.976 120.570 -0.511 0.000 2.252 314 I HA -0.239 3.928 4.170 -0.006 0.000 0.245 314 I C 2.937 178.784 176.117 -0.450 0.000 1.102 314 I CA 0.977 62.029 61.300 -0.415 0.000 1.385 314 I CB -0.342 37.582 38.000 -0.127 0.000 1.064 314 I HN 0.349 nan 8.210 nan 0.000 0.414 315 A N 0.856 123.491 122.820 -0.308 0.000 1.898 315 A HA -0.201 4.116 4.320 -0.006 0.000 0.216 315 A C 2.251 179.617 177.584 -0.362 0.000 1.181 315 A CA 1.400 53.296 52.037 -0.235 0.000 0.620 315 A CB -0.759 18.223 19.000 -0.029 0.000 0.819 315 A HN 0.371 nan 8.150 nan 0.000 0.442 316 L N -0.054 120.837 121.223 -0.553 0.000 2.012 316 L HA -0.180 4.156 4.340 -0.006 0.000 0.210 316 L C 2.465 178.986 176.870 -0.582 0.000 1.073 316 L CA 2.157 56.511 54.840 -0.811 0.000 0.748 316 L CB -1.103 40.346 42.059 -1.016 0.000 0.891 316 L HN 0.458 nan 8.230 nan 0.000 0.431 317 C N -0.313 118.597 119.300 -0.650 0.000 2.401 317 C HA -0.180 4.277 4.460 -0.006 0.000 0.276 317 C C 3.187 177.697 174.990 -0.800 0.000 1.233 317 C CA 1.326 59.935 59.018 -0.683 0.000 1.753 317 C CB -1.356 25.891 27.740 -0.822 0.000 2.029 317 C HN 0.828 nan 8.230 nan 0.000 0.478 318 S N 0.418 115.535 115.700 -0.970 0.000 2.423 318 S HA -0.088 4.378 4.470 -0.006 0.000 0.231 318 S C 1.712 176.161 174.600 -0.251 0.000 1.014 318 S CA 0.951 58.725 58.200 -0.711 0.000 0.965 318 S CB -0.338 62.475 63.200 -0.645 0.000 0.785 318 S HN 0.539 nan 8.310 nan 0.000 0.495 319 R N 0.679 121.032 120.500 -0.244 0.000 2.276 319 R HA 0.396 4.733 4.340 -0.006 0.000 0.196 319 R C 1.765 178.023 176.300 -0.070 0.000 0.961 319 R CA 0.246 56.281 56.100 -0.108 0.000 1.024 319 R CB -0.731 29.512 30.300 -0.094 0.000 0.940 319 R HN 0.483 nan 8.270 nan 0.000 0.480 320 L N -0.255 120.896 121.223 -0.121 0.000 2.269 320 L HA 0.168 4.504 4.340 -0.006 0.000 0.200 320 L C 0.815 177.682 176.870 -0.006 0.000 1.069 320 L CA 0.378 55.195 54.840 -0.039 0.000 0.804 320 L CB -0.057 41.971 42.059 -0.052 0.000 0.987 320 L HN -0.059 nan 8.230 nan 0.000 0.468 321 L N 1.824 122.972 121.223 -0.124 0.000 2.466 321 L HA 0.211 4.547 4.340 -0.006 0.000 0.248 321 L C -0.312 176.663 176.870 0.174 0.000 1.240 321 L CA 0.007 54.705 54.840 -0.237 0.000 1.180 321 L CB -0.231 41.650 42.059 -0.298 0.000 1.413 321 L HN 0.148 nan 8.230 nan 0.000 0.406 322 E N 0.188 120.599 120.200 0.351 0.000 2.212 322 E HA 0.174 4.521 4.350 -0.006 0.000 0.268 322 E C 0.023 176.843 176.600 0.366 0.000 0.902 322 E CA -0.660 55.915 56.400 0.291 0.000 0.779 322 E CB 1.912 31.744 29.700 0.220 0.000 1.172 322 E HN 0.258 nan 8.360 nan 0.000 0.409 323 Y N 1.114 121.587 120.300 0.288 0.000 2.114 323 Y HA -0.145 4.402 4.550 -0.005 0.000 0.284 323 Y C 1.412 177.373 175.900 0.101 0.000 1.143 323 Y CA 0.909 59.096 58.100 0.145 0.000 1.135 323 Y CB 0.147 38.661 38.460 0.089 0.000 0.980 323 Y HN 0.265 nan 8.280 nan 0.000 0.499 324 T N 3.108 117.832 114.554 0.284 0.000 2.761 324 T HA 0.010 4.356 4.350 -0.006 0.000 0.287 324 T C -1.814 172.984 174.700 0.164 0.000 0.931 324 T CA -0.999 61.205 62.100 0.174 0.000 1.164 324 T CB 0.838 69.789 68.868 0.137 0.000 0.876 324 T HN 0.094 nan 8.240 nan 0.000 0.534 325 P HA -0.154 nan 4.420 nan 0.000 0.216 325 P C 1.885 179.262 177.300 0.127 0.000 1.153 325 P CA 1.157 64.342 63.100 0.141 0.000 0.858 325 P CB -0.126 31.644 31.700 0.116 0.000 0.789 326 T N -3.552 111.061 114.554 0.099 0.000 3.035 326 T HA 0.058 4.404 4.350 -0.006 0.000 0.268 326 T C 1.745 176.495 174.700 0.085 0.000 1.109 326 T CA 0.935 63.084 62.100 0.081 0.000 1.119 326 T CB -0.898 68.006 68.868 0.059 0.000 0.900 326 T HN 0.014 nan 8.240 nan 0.000 0.503 327 A N 1.293 124.174 122.820 0.101 0.000 2.123 327 A HA 0.252 4.569 4.320 -0.006 0.000 0.214 327 A C 1.401 179.046 177.584 0.101 0.000 1.152 327 A CA -0.294 51.802 52.037 0.097 0.000 0.728 327 A CB -0.285 18.782 19.000 0.111 0.000 0.814 327 A HN 0.520 nan 8.150 nan 0.000 0.464 328 R N -0.107 120.467 120.500 0.124 0.000 2.594 328 R HA 0.405 4.742 4.340 -0.006 0.000 0.272 328 R C -0.456 175.895 176.300 0.084 0.000 1.074 328 R CA -0.423 55.750 56.100 0.122 0.000 1.105 328 R CB 0.402 30.811 30.300 0.181 0.000 1.008 328 R HN 0.319 nan 8.270 nan 0.000 0.472 329 L N 1.617 122.867 121.223 0.046 0.000 2.483 329 L HA 0.026 4.362 4.340 -0.006 0.000 0.275 329 L C 1.165 178.053 176.870 0.030 0.000 1.220 329 L CA 0.129 54.976 54.840 0.012 0.000 0.833 329 L CB 0.123 42.148 42.059 -0.056 0.000 1.102 329 L HN 0.768 nan 8.230 nan 0.000 0.490 330 T N -1.248 113.320 114.554 0.024 0.000 2.847 330 T HA 0.243 4.589 4.350 -0.006 0.000 0.279 330 T C -1.924 172.777 174.700 0.002 0.000 0.984 330 T CA -1.746 60.391 62.100 0.061 0.000 0.988 330 T CB 1.311 70.214 68.868 0.059 0.000 1.040 330 T HN 0.332 nan 8.240 nan 0.000 0.528 331 P HA -0.060 nan 4.420 nan 0.000 0.215 331 P C 1.656 178.916 177.300 -0.067 0.000 1.157 331 P CA 0.413 63.530 63.100 0.029 0.000 0.868 331 P CB -0.044 31.713 31.700 0.095 0.000 0.788 332 L N -0.051 121.163 121.223 -0.015 0.000 2.046 332 L HA -0.164 4.172 4.340 -0.006 0.000 0.208 332 L C 2.112 178.949 176.870 -0.055 0.000 1.077 332 L CA 1.904 56.724 54.840 -0.033 0.000 0.747 332 L CB -1.239 40.805 42.059 -0.025 0.000 0.896 332 L HN -0.039 nan 8.230 nan 0.000 0.432 333 E N -0.976 119.196 120.200 -0.047 0.000 2.153 333 E HA -0.221 4.126 4.350 -0.006 0.000 0.194 333 E C 2.170 178.755 176.600 -0.025 0.000 0.988 333 E CA 1.033 57.418 56.400 -0.026 0.000 0.811 333 E CB -0.252 29.440 29.700 -0.013 0.000 0.746 333 E HN 0.610 nan 8.360 nan 0.000 0.466 334 A N 0.695 123.410 122.820 -0.174 0.000 1.873 334 A HA -0.192 4.125 4.320 -0.006 0.000 0.215 334 A C 2.394 180.006 177.584 0.046 0.000 1.186 334 A CA 1.125 52.980 52.037 -0.303 0.000 0.616 334 A CB -0.866 17.362 19.000 -1.287 0.000 0.823 334 A HN 0.375 nan 8.150 nan 0.000 0.442 335 C N -0.897 118.363 119.300 -0.068 0.000 2.411 335 C HA 0.008 4.465 4.460 -0.006 0.000 0.279 335 C C 3.065 178.260 174.990 0.342 0.000 1.288 335 C CA 0.938 59.965 59.018 0.014 0.000 1.764 335 C CB -1.301 26.363 27.740 -0.126 0.000 1.974 335 C HN 0.676 nan 8.230 nan 0.000 0.498 336 A N -1.462 121.493 122.820 0.225 0.000 2.238 336 A HA 0.026 4.342 4.320 -0.006 0.000 0.208 336 A C 0.946 178.670 177.584 0.234 0.000 1.177 336 A CA 0.188 52.344 52.037 0.199 0.000 0.804 336 A CB -0.724 18.315 19.000 0.064 0.000 0.823 336 A HN 0.783 nan 8.150 nan 0.000 0.482 337 H N 1.003 120.213 119.070 0.234 0.000 2.871 337 H HA 0.057 4.610 4.556 -0.006 0.000 0.355 337 H C 1.619 177.025 175.328 0.130 0.000 1.092 337 H CA 0.920 57.052 56.048 0.141 0.000 1.420 337 H CB 1.059 30.873 29.762 0.087 0.000 1.400 337 H HN 0.373 nan 8.280 nan 0.000 0.604 338 S N 4.160 119.655 115.700 -0.341 0.000 2.440 338 S HA -0.210 4.256 4.470 -0.006 0.000 0.238 338 S C 1.996 176.617 174.600 0.036 0.000 1.010 338 S CA 0.925 59.047 58.200 -0.130 0.000 0.972 338 S CB -0.534 62.533 63.200 -0.222 0.000 0.774 338 S HN 0.648 nan 8.310 nan 0.000 0.501 339 F N 2.245 122.217 119.950 0.037 0.000 2.250 339 F HA 0.065 4.588 4.527 -0.006 0.000 0.301 339 F C 1.034 176.653 175.800 -0.302 0.000 1.077 339 F CA 0.466 58.343 58.000 -0.204 0.000 1.348 339 F CB -0.506 38.230 39.000 -0.439 0.000 1.040 339 F HN 0.193 nan 8.300 nan 0.000 0.509 340 F N 0.124 120.094 119.950 0.034 0.000 2.732 340 F HA 0.103 4.627 4.527 -0.006 0.000 0.303 340 F C 1.794 177.547 175.800 -0.079 0.000 1.110 340 F CA -0.203 57.743 58.000 -0.090 0.000 1.355 340 F CB -0.903 38.188 39.000 0.152 0.000 1.081 340 F HN -0.115 nan 8.300 nan 0.000 0.565 341 D N 0.710 121.142 120.400 0.053 0.000 2.149 341 D HA -0.232 4.404 4.640 -0.006 0.000 0.198 341 D C 2.152 178.452 176.300 -0.001 0.000 0.990 341 D CA 1.200 55.219 54.000 0.032 0.000 0.839 341 D CB -0.225 40.573 40.800 -0.003 0.000 0.948 341 D HN 0.408 nan 8.370 nan 0.000 0.460 342 E N 0.273 120.437 120.200 -0.061 0.000 2.160 342 E HA -0.157 4.189 4.350 -0.006 0.000 0.195 342 E C 2.084 178.655 176.600 -0.049 0.000 0.991 342 E CA 0.538 56.893 56.400 -0.075 0.000 0.810 342 E CB -0.061 29.558 29.700 -0.135 0.000 0.742 342 E HN 0.284 nan 8.360 nan 0.000 0.466 343 L N -0.134 121.063 121.223 -0.045 0.000 2.362 343 L HA -0.075 4.262 4.340 -0.006 0.000 0.219 343 L C 2.308 179.265 176.870 0.145 0.000 1.134 343 L CA 0.720 55.533 54.840 -0.046 0.000 0.807 343 L CB -0.187 41.744 42.059 -0.214 0.000 0.927 343 L HN 0.028 nan 8.230 nan 0.000 0.447 344 R N -0.617 119.978 120.500 0.158 0.000 2.317 344 R HA 0.027 4.364 4.340 -0.006 0.000 0.208 344 R C 0.370 176.770 176.300 0.167 0.000 0.914 344 R CA -0.176 56.045 56.100 0.202 0.000 1.060 344 R CB 0.034 30.381 30.300 0.079 0.000 1.015 344 R HN 0.176 nan 8.270 nan 0.000 0.498 345 D N 1.327 121.773 120.400 0.077 0.000 2.383 345 D HA 0.019 4.655 4.640 -0.006 0.000 0.252 345 D C -1.684 174.556 176.300 -0.099 0.000 1.166 345 D CA -1.951 52.043 54.000 -0.009 0.000 0.879 345 D CB 1.634 42.412 40.800 -0.038 0.000 1.164 345 D HN -0.116 nan 8.370 nan 0.000 0.462 346 P HA -0.105 nan 4.420 nan 0.000 0.218 346 P C 0.471 177.590 177.300 -0.302 0.000 1.146 346 P CA 0.989 63.701 63.100 -0.647 0.000 0.813 346 P CB 0.286 31.675 31.700 -0.518 0.000 0.778 347 N N -1.298 117.299 118.700 -0.171 0.000 2.236 347 N HA 0.034 4.770 4.740 -0.006 0.000 0.196 347 N C 0.229 175.690 175.510 -0.081 0.000 1.114 347 N CA -0.066 52.917 53.050 -0.110 0.000 0.859 347 N CB 0.209 38.644 38.487 -0.088 0.000 0.982 347 N HN 0.052 nan 8.380 nan 0.000 0.493 348 V N 1.939 121.808 119.914 -0.075 0.000 2.694 348 V HA -0.027 4.089 4.120 -0.006 0.000 0.306 348 V C -0.104 175.952 176.094 -0.064 0.000 1.054 348 V CA 0.548 62.807 62.300 -0.068 0.000 1.161 348 V CB 0.381 32.168 31.823 -0.059 0.000 0.916 348 V HN 0.050 nan 8.190 nan 0.000 0.490 349 K N 5.397 125.753 120.400 -0.075 0.000 2.480 349 K HA 0.539 4.855 4.320 -0.006 0.000 0.258 349 K C -0.903 175.643 176.600 -0.089 0.000 0.990 349 K CA -0.737 55.511 56.287 -0.065 0.000 0.857 349 K CB 2.058 34.528 32.500 -0.051 0.000 1.384 349 K HN 0.614 nan 8.250 nan 0.000 0.446 350 L N 1.990 123.171 121.223 -0.070 0.000 2.453 350 L HA 0.166 4.502 4.340 -0.006 0.000 0.261 350 L C -1.274 175.557 176.870 -0.065 0.000 1.179 350 L CA -1.606 53.184 54.840 -0.083 0.000 0.813 350 L CB 0.207 42.261 42.059 -0.008 0.000 1.110 350 L HN 0.324 nan 8.230 nan 0.000 0.466 351 P HA -0.140 nan 4.420 nan 0.000 0.218 351 P C 0.682 177.997 177.300 0.024 0.000 1.148 351 P CA 1.024 64.108 63.100 -0.028 0.000 0.822 351 P CB -0.023 31.678 31.700 0.001 0.000 0.784 352 N N -1.032 117.701 118.700 0.054 0.000 2.515 352 N HA 0.024 4.761 4.740 -0.006 0.000 0.191 352 N C 1.281 176.806 175.510 0.024 0.000 1.182 352 N CA 0.981 54.061 53.050 0.050 0.000 0.879 352 N CB -1.125 37.403 38.487 0.069 0.000 0.984 352 N HN 0.192 nan 8.380 nan 0.000 0.453 353 G N -0.346 108.458 108.800 0.008 0.000 2.253 353 G HA2 -0.345 3.612 3.960 -0.006 0.000 0.251 353 G HA3 -0.345 3.612 3.960 -0.006 0.000 0.251 353 G C 0.261 175.159 174.900 -0.003 0.000 0.998 353 G CA 0.239 45.338 45.100 -0.002 0.000 0.621 353 G HN 0.526 nan 8.290 nan 0.000 0.524 354 R N 0.949 121.452 120.500 0.005 0.000 2.726 354 R HA 0.415 4.752 4.340 -0.006 0.000 0.272 354 R C -0.167 176.129 176.300 -0.007 0.000 1.097 354 R CA -0.286 55.816 56.100 0.003 0.000 1.198 354 R CB 0.347 30.655 30.300 0.013 0.000 1.114 354 R HN 0.255 nan 8.270 nan 0.000 0.550 355 D N 0.917 121.312 120.400 -0.008 0.000 2.358 355 D HA 0.044 4.681 4.640 -0.006 0.000 0.244 355 D C 0.226 176.513 176.300 -0.022 0.000 1.163 355 D CA 0.152 54.144 54.000 -0.014 0.000 0.945 355 D CB 0.931 41.727 40.800 -0.006 0.000 1.152 355 D HN 0.487 nan 8.370 nan 0.000 0.451 356 T N -1.344 113.188 114.554 -0.037 0.000 2.813 356 T HA 0.381 4.727 4.350 -0.006 0.000 0.297 356 T C -2.228 172.431 174.700 -0.068 0.000 1.036 356 T CA -1.254 60.809 62.100 -0.061 0.000 1.044 356 T CB 0.454 69.261 68.868 -0.101 0.000 0.993 356 T HN 0.078 nan 8.240 nan 0.000 0.535 357 P HA 0.410 nan 4.420 nan 0.000 0.275 357 P C -0.704 176.504 177.300 -0.154 0.000 1.266 357 P CA -0.715 62.335 63.100 -0.085 0.000 0.793 357 P CB -0.005 31.659 31.700 -0.060 0.000 1.074 358 A N 0.999 123.727 122.820 -0.153 0.000 2.491 358 A HA 0.167 4.483 4.320 -0.006 0.000 0.261 358 A C 0.676 178.061 177.584 -0.332 0.000 1.101 358 A CA 0.250 52.162 52.037 -0.208 0.000 0.772 358 A CB -1.041 17.864 19.000 -0.157 0.000 1.043 358 A HN 0.572 nan 8.150 nan 0.000 0.501 359 L N 1.522 122.378 121.223 -0.611 0.000 2.781 359 L HA 0.230 4.566 4.340 -0.006 0.000 0.245 359 L C 0.361 176.832 176.870 -0.664 0.000 1.118 359 L CA 0.393 54.794 54.840 -0.732 0.000 0.918 359 L CB 0.179 41.544 42.059 -1.157 0.000 1.246 359 L HN 0.832 nan 8.230 nan 0.000 0.526 360 F N -0.611 119.320 119.950 -0.032 0.000 2.688 360 F HA 0.164 4.687 4.527 -0.006 0.000 0.310 360 F C 1.006 176.825 175.800 0.033 0.000 1.098 360 F CA -0.748 57.303 58.000 0.083 0.000 1.228 360 F CB 0.113 39.171 39.000 0.096 0.000 1.042 360 F HN 0.098 nan 8.300 nan 0.000 0.557 361 N N 1.425 120.099 118.700 -0.043 0.000 3.210 361 N HA -0.028 4.708 4.740 -0.006 0.000 0.314 361 N C -0.670 174.796 175.510 -0.073 0.000 1.291 361 N CA -0.066 52.966 53.050 -0.029 0.000 1.202 361 N CB -1.115 37.317 38.487 -0.091 0.000 1.475 361 N HN 0.075 nan 8.380 nan 0.000 0.554 362 F N 0.835 120.831 119.950 0.076 0.000 2.471 362 F HA 0.140 4.663 4.527 -0.006 0.000 0.353 362 F C 1.811 177.648 175.800 0.061 0.000 1.113 362 F CA -0.263 57.782 58.000 0.075 0.000 1.262 362 F CB 0.626 39.681 39.000 0.092 0.000 1.146 362 F HN 0.108 nan 8.300 nan 0.000 0.578 363 T N -1.630 113.074 114.554 0.250 0.000 2.912 363 T HA 0.229 4.576 4.350 -0.006 0.000 0.280 363 T C 1.052 175.854 174.700 0.170 0.000 0.989 363 T CA -0.634 61.571 62.100 0.175 0.000 0.995 363 T CB 1.332 70.297 68.868 0.163 0.000 1.077 363 T HN 0.553 nan 8.240 nan 0.000 0.531 364 T N 0.464 115.087 114.554 0.114 0.000 2.746 364 T HA -0.138 4.208 4.350 -0.006 0.000 0.267 364 T C 1.983 176.718 174.700 0.059 0.000 1.039 364 T CA 1.742 63.887 62.100 0.075 0.000 1.142 364 T CB -0.445 68.453 68.868 0.051 0.000 0.866 364 T HN 0.739 nan 8.240 nan 0.000 0.444 365 Q N 1.448 121.287 119.800 0.066 0.000 2.061 365 Q HA -0.132 4.205 4.340 -0.006 0.000 0.204 365 Q C 2.124 178.130 176.000 0.010 0.000 0.984 365 Q CA 1.865 57.662 55.803 -0.010 0.000 0.846 365 Q CB -0.351 28.395 28.738 0.013 0.000 0.902 365 Q HN 0.584 nan 8.270 nan 0.000 0.421 366 E N -0.730 119.570 120.200 0.166 0.000 2.118 366 E HA -0.157 4.190 4.350 -0.006 0.000 0.195 366 E C 1.628 178.328 176.600 0.166 0.000 0.992 366 E CA 1.261 57.811 56.400 0.249 0.000 0.804 366 E CB -0.054 29.900 29.700 0.424 0.000 0.741 366 E HN 0.409 nan 8.360 nan 0.000 0.458 367 L N 0.376 121.669 121.223 0.117 0.000 2.558 367 L HA -0.019 4.317 4.340 -0.006 0.000 0.225 367 L C 2.327 179.194 176.870 -0.004 0.000 1.128 367 L CA 0.316 55.171 54.840 0.025 0.000 0.868 367 L CB -0.051 42.006 42.059 -0.003 0.000 1.006 367 L HN 0.115 nan 8.230 nan 0.000 0.454 368 S N -0.349 115.346 115.700 -0.008 0.000 2.407 368 S HA -0.271 4.196 4.470 -0.006 0.000 0.235 368 S C 2.132 176.716 174.600 -0.027 0.000 1.036 368 S CA 1.590 59.772 58.200 -0.029 0.000 1.013 368 S CB -0.733 62.430 63.200 -0.062 0.000 0.820 368 S HN 0.576 nan 8.310 nan 0.000 0.476 369 S N 1.225 116.912 115.700 -0.021 0.000 2.515 369 S HA 0.028 4.494 4.470 -0.006 0.000 0.231 369 S C 0.616 175.209 174.600 -0.012 0.000 0.987 369 S CA 0.602 58.795 58.200 -0.010 0.000 0.936 369 S CB -0.720 62.485 63.200 0.009 0.000 0.766 369 S HN 0.795 nan 8.310 nan 0.000 0.528 370 N N 0.070 118.757 118.700 -0.022 0.000 3.409 370 N HA 0.196 4.933 4.740 -0.006 0.000 0.169 370 N C -2.882 172.603 175.510 -0.042 0.000 1.443 370 N CA -0.713 52.321 53.050 -0.027 0.000 0.933 370 N CB 0.632 39.104 38.487 -0.026 0.000 1.669 370 N HN -0.093 nan 8.380 nan 0.000 0.640 371 P HA -0.145 nan 4.420 nan 0.000 0.218 371 P C -1.613 175.657 177.300 -0.050 0.000 1.154 371 P CA 1.412 64.488 63.100 -0.039 0.000 0.872 371 P CB -0.383 31.303 31.700 -0.023 0.000 0.790 372 P HA -0.123 nan 4.420 nan 0.000 0.220 372 P C 1.269 178.533 177.300 -0.059 0.000 1.144 372 P CA 1.044 64.119 63.100 -0.043 0.000 0.800 372 P CB -0.551 31.130 31.700 -0.032 0.000 0.772 373 L N -1.428 119.750 121.223 -0.075 0.000 2.362 373 L HA -0.118 4.219 4.340 -0.006 0.000 0.219 373 L C 2.294 179.083 176.870 -0.135 0.000 1.134 373 L CA 0.874 55.656 54.840 -0.097 0.000 0.807 373 L CB -0.896 41.097 42.059 -0.110 0.000 0.927 373 L HN 0.000 nan 8.230 nan 0.000 0.447 374 A N 0.382 123.117 122.820 -0.141 0.000 2.024 374 A HA -0.248 4.068 4.320 -0.006 0.000 0.220 374 A C 2.400 179.922 177.584 -0.103 0.000 1.164 374 A CA 2.209 54.156 52.037 -0.151 0.000 0.643 374 A CB -0.854 18.088 19.000 -0.098 0.000 0.806 374 A HN 0.540 nan 8.150 nan 0.000 0.451 375 T N -2.508 111.999 114.554 -0.078 0.000 3.007 375 T HA 0.023 4.369 4.350 -0.006 0.000 0.270 375 T C 1.614 176.274 174.700 -0.067 0.000 1.107 375 T CA 1.487 63.548 62.100 -0.065 0.000 1.118 375 T CB -0.367 68.471 68.868 -0.049 0.000 0.889 375 T HN 0.412 nan 8.240 nan 0.000 0.506 376 I N -0.274 120.256 120.570 -0.067 0.000 2.947 376 I HA 0.199 4.365 4.170 -0.006 0.000 0.263 376 I C 2.320 178.415 176.117 -0.037 0.000 1.130 376 I CA 0.175 61.448 61.300 -0.045 0.000 1.448 376 I CB -0.043 37.943 38.000 -0.024 0.000 1.222 376 I HN 0.121 nan 8.210 nan 0.000 0.453 377 L N 1.088 122.271 121.223 -0.066 0.000 2.079 377 L HA -0.107 4.229 4.340 -0.006 0.000 0.210 377 L C 0.852 177.766 176.870 0.074 0.000 1.081 377 L CA 1.255 56.078 54.840 -0.029 0.000 0.752 377 L CB -0.226 41.579 42.059 -0.424 0.000 0.896 377 L HN 0.162 nan 8.230 nan 0.000 0.433 378 I N 1.784 122.327 120.570 -0.046 0.000 2.307 378 I HA 0.202 4.369 4.170 -0.006 0.000 0.287 378 I C -2.011 173.937 176.117 -0.280 0.000 1.054 378 I CA -1.986 59.252 61.300 -0.103 0.000 1.218 378 I CB 0.972 38.964 38.000 -0.013 0.000 1.398 378 I HN -0.132 nan 8.210 nan 0.000 0.475 379 P HA 0.144 nan 4.420 nan 0.000 0.270 379 P C -2.290 174.767 177.300 -0.405 0.000 1.223 379 P CA -1.177 61.641 63.100 -0.470 0.000 0.785 379 P CB 0.423 31.747 31.700 -0.627 0.000 0.923 380 P HA -0.230 nan 4.420 nan 0.000 0.216 380 P C 1.635 178.860 177.300 -0.125 0.000 1.157 380 P CA 1.871 64.897 63.100 -0.123 0.000 0.880 380 P CB -0.676 30.998 31.700 -0.043 0.000 0.791 381 H N -1.272 117.729 119.070 -0.115 0.000 2.489 381 H HA 0.127 4.679 4.556 -0.006 0.000 0.293 381 H C 1.439 176.721 175.328 -0.076 0.000 1.066 381 H CA 1.351 57.349 56.048 -0.082 0.000 1.305 381 H CB -0.758 28.962 29.762 -0.070 0.000 1.386 381 H HN 0.055 nan 8.280 nan 0.000 0.551 382 A N 1.368 123.825 122.820 -0.605 0.000 2.208 382 A HA 0.066 4.382 4.320 -0.006 0.000 0.209 382 A C 2.222 179.719 177.584 -0.146 0.000 1.161 382 A CA 0.021 51.843 52.037 -0.358 0.000 0.782 382 A CB -0.217 18.466 19.000 -0.527 0.000 0.816 382 A HN 0.362 nan 8.150 nan 0.000 0.477 383 R N -0.702 119.717 120.500 -0.134 0.000 2.362 383 R HA 0.325 4.662 4.340 -0.006 0.000 0.227 383 R C -0.366 175.916 176.300 -0.030 0.000 0.905 383 R CA -0.243 55.819 56.100 -0.064 0.000 1.067 383 R CB 0.144 30.403 30.300 -0.068 0.000 1.078 383 R HN 0.409 nan 8.270 nan 0.000 0.516 384 I N 2.324 122.882 120.570 -0.019 0.000 2.683 384 I HA -0.111 4.056 4.170 -0.006 0.000 0.286 384 I C 0.901 177.022 176.117 0.007 0.000 1.175 384 I CA 0.436 61.737 61.300 0.003 0.000 1.429 384 I CB 0.391 38.405 38.000 0.023 0.000 1.371 384 I HN 0.126 nan 8.210 nan 0.000 0.569 385 Q N 5.251 125.054 119.800 0.006 0.000 2.337 385 Q HA 0.288 4.624 4.340 -0.006 0.000 0.270 385 Q C -0.070 175.936 176.000 0.011 0.000 1.002 385 Q CA -0.459 55.349 55.803 0.007 0.000 0.888 385 Q CB 1.010 29.751 28.738 0.005 0.000 1.222 385 Q HN 0.787 nan 8.270 nan 0.000 0.400 386 A N 0.000 122.827 122.820 0.012 0.000 2.254 386 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 386 A CA 0.000 52.045 52.037 0.013 0.000 0.836 386 A CB 0.000 19.008 19.000 0.014 0.000 0.831 386 A HN 0.000 nan 8.150 nan 0.000 0.486