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 3du8_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 NPXXXXXXFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHA 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 0.000 174.584 174.600 -0.027 0.000 1.055 35 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 35 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 36 K N 2.498 122.881 120.400 -0.028 0.000 2.383 36 K HA 0.471 4.767 4.320 -0.039 0.000 0.286 36 K C -0.662 175.891 176.600 -0.078 0.000 1.051 36 K CA -0.387 55.870 56.287 -0.049 0.000 0.974 36 K CB 0.411 32.888 32.500 -0.039 0.000 0.968 36 K HN 0.578 nan 8.250 nan 0.000 0.475 37 V N 3.769 123.616 119.914 -0.112 0.000 2.472 37 V HA 0.232 4.329 4.120 -0.039 0.000 0.290 37 V C -0.083 175.847 176.094 -0.273 0.000 1.037 37 V CA -0.719 61.474 62.300 -0.178 0.000 0.908 37 V CB 1.720 33.455 31.823 -0.146 0.000 0.985 37 V HN 0.811 nan 8.190 nan 0.000 0.454 38 T N 3.038 117.294 114.554 -0.496 0.000 2.771 38 T HA 0.439 4.766 4.350 -0.039 0.000 0.281 38 T C -0.034 174.277 174.700 -0.648 0.000 0.982 38 T CA -0.275 61.444 62.100 -0.635 0.000 0.978 38 T CB 1.134 69.412 68.868 -0.983 0.000 0.930 38 T HN 0.719 nan 8.240 nan 0.000 0.447 39 T N 3.469 117.777 114.554 -0.410 0.000 2.779 39 T HA 0.640 4.967 4.350 -0.039 0.000 0.280 39 T C 0.036 174.540 174.700 -0.327 0.000 0.987 39 T CA -0.644 61.254 62.100 -0.336 0.000 0.966 39 T CB 0.930 69.663 68.868 -0.225 0.000 0.933 39 T HN 0.580 nan 8.240 nan 0.000 0.442 40 V N 0.809 120.496 119.914 -0.378 0.000 3.074 40 V HA 0.831 4.928 4.120 -0.039 0.000 0.314 40 V C -0.599 175.290 176.094 -0.342 0.000 1.117 40 V CA -1.059 60.985 62.300 -0.426 0.000 1.014 40 V CB 1.969 33.271 31.823 -0.868 0.000 1.057 40 V HN 0.523 nan 8.190 nan 0.000 0.438 41 V N 2.511 122.273 119.914 -0.254 0.000 2.318 41 V HA 0.794 4.891 4.120 -0.039 0.000 0.271 41 V C 0.629 176.621 176.094 -0.171 0.000 1.030 41 V CA 0.337 62.528 62.300 -0.183 0.000 0.844 41 V CB 0.405 32.169 31.823 -0.098 0.000 1.015 41 V HN 1.333 nan 8.190 nan 0.000 0.460 42 A N 3.669 126.359 122.820 -0.216 0.000 2.340 42 A HA 0.823 5.120 4.320 -0.039 0.000 0.331 42 A C 0.117 177.620 177.584 -0.135 0.000 1.140 42 A CA -0.542 51.398 52.037 -0.161 0.000 0.801 42 A CB 1.274 20.144 19.000 -0.218 0.000 1.234 42 A HN 0.623 nan 8.150 nan 0.000 0.469 43 T N 4.064 118.441 114.554 -0.295 0.000 2.744 43 T HA 0.467 4.794 4.350 -0.039 0.000 0.291 43 T C -2.605 172.057 174.700 -0.063 0.000 0.957 43 T CA -0.836 61.073 62.100 -0.319 0.000 1.002 43 T CB 0.861 69.245 68.868 -0.808 0.000 0.919 43 T HN 0.393 nan 8.240 nan 0.000 0.468 44 P HA 0.035 nan 4.420 nan 0.000 0.263 44 P C 1.152 178.526 177.300 0.124 0.000 1.175 44 P CA 0.215 63.364 63.100 0.082 0.000 0.761 44 P CB 0.433 32.165 31.700 0.053 0.000 0.794 45 G N 2.552 111.397 108.800 0.074 0.000 2.408 45 G HA2 -0.124 3.813 3.960 -0.039 0.000 0.217 45 G HA3 -0.124 3.813 3.960 -0.039 0.000 0.217 45 G C 0.347 175.300 174.900 0.089 0.000 1.150 45 G CA 0.390 45.585 45.100 0.158 0.000 0.776 45 G HN 0.584 nan 8.290 nan 0.000 0.542 46 Q N -0.749 119.067 119.800 0.027 0.000 2.427 46 Q HA 0.541 4.858 4.340 -0.039 0.000 0.232 46 Q C 0.951 176.971 176.000 0.033 0.000 1.018 46 Q CA -0.349 55.465 55.803 0.018 0.000 0.965 46 Q CB 0.275 29.007 28.738 -0.008 0.000 1.232 46 Q HN 0.404 nan 8.270 nan 0.000 0.510 47 G N 1.504 110.320 108.800 0.026 0.000 2.602 47 G HA2 -0.256 3.681 3.960 -0.039 0.000 0.306 47 G HA3 -0.256 3.681 3.960 -0.039 0.000 0.306 47 G C -2.011 172.917 174.900 0.047 0.000 1.301 47 G CA 0.074 45.194 45.100 0.032 0.000 0.974 47 G HN 0.720 nan 8.290 nan 0.000 0.547 48 P HA 0.286 nan 4.420 nan 0.000 0.280 48 P C -0.785 176.553 177.300 0.063 0.000 1.244 48 P CA -0.348 62.782 63.100 0.050 0.000 0.784 48 P CB 1.043 32.767 31.700 0.039 0.000 0.913 49 D N 4.013 124.457 120.400 0.073 0.000 2.482 49 D HA -0.020 4.597 4.640 -0.039 0.000 0.244 49 D C -0.356 175.978 176.300 0.057 0.000 1.242 49 D CA 0.249 54.300 54.000 0.086 0.000 1.097 49 D CB -0.056 40.806 40.800 0.104 0.000 1.109 49 D HN 0.118 nan 8.370 nan 0.000 0.510 50 R N 3.562 124.090 120.500 0.045 0.000 2.513 50 R HA 0.298 4.614 4.340 -0.039 0.000 0.283 50 R C -2.546 173.767 176.300 0.023 0.000 1.535 50 R CA -1.746 54.373 56.100 0.032 0.000 1.315 50 R CB 1.099 31.420 30.300 0.034 0.000 1.163 50 R HN 0.196 nan 8.270 nan 0.000 0.573 51 P HA -0.052 nan 4.420 nan 0.000 0.266 51 P C -0.385 176.902 177.300 -0.021 0.000 1.193 51 P CA 0.330 63.415 63.100 -0.026 0.000 0.770 51 P CB 0.625 32.303 31.700 -0.038 0.000 0.836 52 Q N 0.095 119.869 119.800 -0.044 0.000 2.456 52 Q HA 0.429 4.746 4.340 -0.039 0.000 0.283 52 Q C -0.889 175.030 176.000 -0.135 0.000 1.084 52 Q CA -1.095 54.672 55.803 -0.060 0.000 0.801 52 Q CB 1.846 30.574 28.738 -0.016 0.000 1.434 52 Q HN 0.350 nan 8.270 nan 0.000 0.419 53 E N 1.314 121.437 120.200 -0.127 0.000 2.316 53 E HA 0.337 4.664 4.350 -0.039 0.000 0.275 53 E C -1.300 175.177 176.600 -0.205 0.000 1.029 53 E CA -0.461 55.841 56.400 -0.163 0.000 0.871 53 E CB 1.096 30.724 29.700 -0.120 0.000 1.022 53 E HN 0.428 nan 8.360 nan 0.000 0.418 54 V N 3.808 123.561 119.914 -0.270 0.000 2.531 54 V HA 0.259 4.356 4.120 -0.039 0.000 0.301 54 V C -0.448 175.521 176.094 -0.208 0.000 1.034 54 V CA -0.761 61.367 62.300 -0.286 0.000 0.865 54 V CB 1.997 33.521 31.823 -0.499 0.000 0.995 54 V HN 0.634 nan 8.190 nan 0.000 0.424 55 S N 4.179 119.797 115.700 -0.137 0.000 2.475 55 S HA 0.842 5.289 4.470 -0.039 0.000 0.298 55 S C -1.096 173.496 174.600 -0.014 0.000 1.119 55 S CA -0.472 57.641 58.200 -0.146 0.000 1.085 55 S CB 1.060 64.183 63.200 -0.128 0.000 1.028 55 S HN 0.742 nan 8.310 nan 0.000 0.489 56 Y N -0.475 119.763 120.300 -0.103 0.000 2.597 56 Y HA 0.862 5.390 4.550 -0.038 0.000 0.340 56 Y C -0.387 175.480 175.900 -0.056 0.000 1.097 56 Y CA -0.904 57.157 58.100 -0.065 0.000 1.037 56 Y CB 1.204 39.635 38.460 -0.049 0.000 1.305 56 Y HN 0.496 nan 8.280 nan 0.000 0.463 57 T N -0.032 114.636 114.554 0.190 0.000 2.754 57 T HA 0.437 4.764 4.350 -0.039 0.000 0.296 57 T C -1.510 173.260 174.700 0.117 0.000 1.205 57 T CA -0.077 62.077 62.100 0.091 0.000 1.009 57 T CB 0.845 69.721 68.868 0.013 0.000 1.368 57 T HN 0.857 nan 8.240 nan 0.000 0.509 58 D N 1.062 121.503 120.400 0.068 0.000 2.835 58 D HA -0.101 4.516 4.640 -0.039 0.000 0.230 58 D C -0.299 176.043 176.300 0.070 0.000 1.130 58 D CA 1.018 55.048 54.000 0.049 0.000 0.738 58 D CB -1.765 39.049 40.800 0.022 0.000 1.090 58 D HN 0.548 nan 8.370 nan 0.000 0.433 59 T N 1.229 115.850 114.554 0.111 0.000 2.834 59 T HA 0.354 4.681 4.350 -0.039 0.000 0.298 59 T C 0.716 175.510 174.700 0.157 0.000 0.966 59 T CA -0.114 62.076 62.100 0.150 0.000 1.141 59 T CB 1.376 70.347 68.868 0.171 0.000 0.905 59 T HN 0.296 nan 8.240 nan 0.000 0.535 60 K N 0.827 121.336 120.400 0.183 0.000 2.546 60 K HA 0.553 4.850 4.320 -0.039 0.000 0.264 60 K C -1.400 175.278 176.600 0.130 0.000 0.937 60 K CA -1.018 55.358 56.287 0.149 0.000 0.833 60 K CB 1.248 33.788 32.500 0.068 0.000 1.378 60 K HN 0.225 nan 8.250 nan 0.000 0.432 61 V N 3.532 123.465 119.914 0.031 0.000 2.637 61 V HA 0.102 4.199 4.120 -0.039 0.000 0.296 61 V C 1.225 177.282 176.094 -0.062 0.000 1.046 61 V CA -0.003 62.210 62.300 -0.145 0.000 1.066 61 V CB 0.549 32.258 31.823 -0.190 0.000 0.968 61 V HN 0.900 nan 8.190 nan 0.000 0.483 62 I N 0.912 121.447 120.570 -0.060 0.000 4.557 62 I HA 0.688 4.834 4.170 -0.039 0.000 0.333 62 I C 0.549 176.679 176.117 0.023 0.000 1.332 62 I CA 0.112 61.422 61.300 0.016 0.000 1.240 62 I CB 0.961 39.012 38.000 0.085 0.000 1.312 62 I HN 0.653 nan 8.210 nan 0.000 0.457 63 G N 0.733 109.530 108.800 -0.004 0.000 2.632 63 G HA2 0.351 4.288 3.960 -0.039 0.000 0.292 63 G HA3 0.351 4.288 3.960 -0.039 0.000 0.292 63 G C -1.252 173.648 174.900 0.001 0.000 1.465 63 G CA -0.292 44.841 45.100 0.056 0.000 0.824 63 G HN -0.000 nan 8.290 nan 0.000 0.509 64 N N -0.751 117.931 118.700 -0.029 0.000 2.127 64 N HA 0.106 4.823 4.740 -0.039 0.000 0.229 64 N C 1.127 176.401 175.510 -0.393 0.000 1.374 64 N CA 0.392 53.300 53.050 -0.237 0.000 0.763 64 N CB 1.084 39.473 38.487 -0.162 0.000 1.269 64 N HN 0.859 nan 8.380 nan 0.000 0.516 65 G N 0.334 108.898 108.800 -0.393 0.000 2.268 65 G HA2 -0.057 3.880 3.960 -0.039 0.000 0.330 65 G HA3 -0.057 3.880 3.960 -0.039 0.000 0.330 65 G C 1.138 175.745 174.900 -0.489 0.000 1.413 65 G CA 0.399 45.317 45.100 -0.303 0.000 1.094 65 G HN 0.156 nan 8.290 nan 0.000 0.581 66 S N 0.009 115.605 115.700 -0.174 0.000 2.351 66 S HA -0.162 4.285 4.470 -0.039 0.000 0.220 66 S C 2.147 176.655 174.600 -0.153 0.000 1.035 66 S CA 2.178 60.316 58.200 -0.102 0.000 1.031 66 S CB -0.616 62.607 63.200 0.039 0.000 0.928 66 S HN 0.597 nan 8.310 nan 0.000 0.433 67 F N 1.141 121.096 119.950 0.008 0.000 2.176 67 F HA 0.071 4.575 4.527 -0.038 0.000 0.301 67 F C 1.281 177.107 175.800 0.044 0.000 1.071 67 F CA 0.688 58.701 58.000 0.022 0.000 1.289 67 F CB -1.036 37.971 39.000 0.011 0.000 1.028 67 F HN 0.404 nan 8.300 nan 0.000 0.494 68 G N -0.368 108.068 108.800 -0.607 0.000 2.225 68 G HA2 0.216 4.153 3.960 -0.039 0.000 0.203 68 G HA3 0.216 4.153 3.960 -0.039 0.000 0.203 68 G C -1.391 173.181 174.900 -0.548 0.000 1.335 68 G CA -0.489 44.425 45.100 -0.310 0.000 1.183 68 G HN 0.392 nan 8.290 nan 0.000 0.488 69 V N 0.038 119.897 119.914 -0.091 0.000 2.769 69 V HA 0.746 4.843 4.120 -0.039 0.000 0.312 69 V C -0.022 176.154 176.094 0.137 0.000 1.061 69 V CA -0.760 61.474 62.300 -0.110 0.000 0.931 69 V CB 1.760 33.404 31.823 -0.300 0.000 1.010 69 V HN 0.947 nan 8.190 nan 0.000 0.433 70 V N 3.463 123.409 119.914 0.054 0.000 2.409 70 V HA 0.506 4.603 4.120 -0.039 0.000 0.291 70 V C -1.074 174.949 176.094 -0.118 0.000 1.020 70 V CA -0.681 61.665 62.300 0.077 0.000 0.848 70 V CB 1.199 33.110 31.823 0.147 0.000 0.990 70 V HN 0.731 nan 8.190 nan 0.000 0.430 71 Y N 2.131 122.471 120.300 0.066 0.000 2.496 71 Y HA 0.577 5.104 4.550 -0.038 0.000 0.331 71 Y C 0.370 176.288 175.900 0.030 0.000 1.140 71 Y CA -0.610 57.513 58.100 0.039 0.000 1.166 71 Y CB 1.258 39.729 38.460 0.018 0.000 1.249 71 Y HN 0.541 nan 8.280 nan 0.000 0.479 72 Q N 1.306 121.207 119.800 0.169 0.000 2.266 72 Q HA 0.840 5.156 4.340 -0.039 0.000 0.261 72 Q C -1.479 174.535 176.000 0.023 0.000 0.985 72 Q CA -0.781 55.047 55.803 0.041 0.000 0.873 72 Q CB 1.837 30.511 28.738 -0.106 0.000 1.306 72 Q HN 0.885 nan 8.270 nan 0.000 0.447 73 A N 2.958 125.755 122.820 -0.039 0.000 2.588 73 A HA 0.646 4.943 4.320 -0.039 0.000 0.290 73 A C -1.846 175.726 177.584 -0.019 0.000 1.136 73 A CA -0.745 51.285 52.037 -0.011 0.000 0.681 73 A CB 1.920 20.876 19.000 -0.072 0.000 1.282 73 A HN 0.627 nan 8.150 nan 0.000 0.421 74 K N 1.055 121.481 120.400 0.043 0.000 2.426 74 K HA 0.621 4.917 4.320 -0.039 0.000 0.254 74 K C -1.501 175.154 176.600 0.092 0.000 0.936 74 K CA -0.541 55.769 56.287 0.038 0.000 0.801 74 K CB 1.091 33.601 32.500 0.017 0.000 1.139 74 K HN 0.658 nan 8.250 nan 0.000 0.424 75 L N 4.872 126.144 121.223 0.083 0.000 2.361 75 L HA 0.093 4.410 4.340 -0.039 0.000 0.278 75 L C 1.428 178.335 176.870 0.062 0.000 1.113 75 L CA -0.876 54.023 54.840 0.098 0.000 0.849 75 L CB 0.632 42.751 42.059 0.099 0.000 1.155 75 L HN 0.892 nan 8.230 nan 0.000 0.452 76 C N 1.350 120.678 119.300 0.047 0.000 2.391 76 C HA -0.192 4.245 4.460 -0.039 0.000 0.276 76 C C 2.154 177.151 174.990 0.012 0.000 1.217 76 C CA 0.739 59.766 59.018 0.015 0.000 1.766 76 C CB -0.675 27.057 27.740 -0.013 0.000 2.046 76 C HN 0.882 nan 8.230 nan 0.000 0.475 77 D N 0.640 121.050 120.400 0.016 0.000 2.117 77 D HA -0.065 4.552 4.640 -0.039 0.000 0.198 77 D C 2.261 178.575 176.300 0.023 0.000 0.982 77 D CA 2.015 56.025 54.000 0.015 0.000 0.828 77 D CB -0.359 40.451 40.800 0.017 0.000 0.967 77 D HN 0.656 nan 8.370 nan 0.000 0.464 78 S N -1.977 113.744 115.700 0.035 0.000 2.540 78 S HA 0.364 4.811 4.470 -0.039 0.000 0.222 78 S C 1.759 176.378 174.600 0.033 0.000 1.008 78 S CA 0.497 58.718 58.200 0.036 0.000 0.939 78 S CB 0.991 64.220 63.200 0.047 0.000 0.865 78 S HN 0.265 nan 8.310 nan 0.000 0.499 79 G N 1.324 110.143 108.800 0.032 0.000 2.196 79 G HA2 -0.321 3.616 3.960 -0.039 0.000 0.268 79 G HA3 -0.321 3.616 3.960 -0.039 0.000 0.268 79 G C -0.147 174.772 174.900 0.032 0.000 0.975 79 G CA 0.543 45.660 45.100 0.027 0.000 0.648 79 G HN 0.629 nan 8.290 nan 0.000 0.538 80 E N -0.155 120.071 120.200 0.044 0.000 2.384 80 E HA 0.434 4.760 4.350 -0.039 0.000 0.266 80 E C 0.821 177.452 176.600 0.051 0.000 1.012 80 E CA -0.221 56.211 56.400 0.054 0.000 0.901 80 E CB 0.496 30.235 29.700 0.066 0.000 0.967 80 E HN 0.384 nan 8.360 nan 0.000 0.435 81 L N 3.884 125.137 121.223 0.051 0.000 2.326 81 L HA 0.355 4.672 4.340 -0.039 0.000 0.278 81 L C -0.175 176.756 176.870 0.103 0.000 1.092 81 L CA -0.659 54.191 54.840 0.017 0.000 0.810 81 L CB 0.679 42.697 42.059 -0.069 0.000 1.153 81 L HN 0.325 nan 8.230 nan 0.000 0.439 82 V N 0.200 120.155 119.914 0.068 0.000 3.040 82 V HA 0.947 5.044 4.120 -0.039 0.000 0.312 82 V C -0.366 175.804 176.094 0.126 0.000 1.115 82 V CA -0.822 61.547 62.300 0.115 0.000 0.998 82 V CB 1.788 33.654 31.823 0.071 0.000 1.042 82 V HN 0.782 nan 8.190 nan 0.000 0.433 83 A N 3.374 126.295 122.820 0.168 0.000 2.317 83 A HA 0.895 5.191 4.320 -0.039 0.000 0.327 83 A C -0.534 177.111 177.584 0.102 0.000 1.178 83 A CA -0.710 51.425 52.037 0.163 0.000 0.817 83 A CB 0.700 19.815 19.000 0.191 0.000 1.189 83 A HN 0.923 nan 8.150 nan 0.000 0.489 84 I N 2.458 123.097 120.570 0.116 0.000 2.359 84 I HA 0.252 4.399 4.170 -0.039 0.000 0.284 84 I C 0.292 176.515 176.117 0.176 0.000 1.018 84 I CA -0.304 61.052 61.300 0.094 0.000 1.173 84 I CB 1.373 39.371 38.000 -0.002 0.000 1.326 84 I HN 0.653 nan 8.210 nan 0.000 0.462 85 K N 7.483 127.945 120.400 0.105 0.000 2.273 85 K HA 0.229 4.525 4.320 -0.039 0.000 0.287 85 K C -0.368 176.306 176.600 0.124 0.000 1.089 85 K CA -0.461 55.904 56.287 0.130 0.000 0.909 85 K CB 0.643 33.169 32.500 0.045 0.000 1.123 85 K HN 0.453 nan 8.250 nan 0.000 0.473 86 K N 4.079 124.605 120.400 0.209 0.000 2.263 86 K HA 0.269 4.566 4.320 -0.039 0.000 0.272 86 K C -1.397 175.351 176.600 0.247 0.000 1.033 86 K CA -0.684 55.709 56.287 0.176 0.000 0.884 86 K CB 1.213 33.832 32.500 0.198 0.000 1.107 86 K HN 0.304 nan 8.250 nan 0.000 0.460 87 V N 4.982 125.054 119.914 0.264 0.000 2.789 87 V HA 0.296 4.393 4.120 -0.039 0.000 0.311 87 V C -0.666 175.618 176.094 0.316 0.000 1.073 87 V CA -1.170 61.298 62.300 0.280 0.000 0.921 87 V CB 1.772 33.714 31.823 0.198 0.000 1.009 87 V HN 0.725 nan 8.190 nan 0.000 0.426 88 L N 3.364 124.721 121.223 0.223 0.000 2.410 88 L HA 0.359 4.676 4.340 -0.039 0.000 0.273 88 L C 0.125 176.986 176.870 -0.014 0.000 1.152 88 L CA 0.491 55.298 54.840 -0.055 0.000 0.855 88 L CB 0.933 42.941 42.059 -0.085 0.000 1.129 88 L HN 0.823 nan 8.230 nan 0.000 0.463 89 Q N 3.360 123.129 119.800 -0.052 0.000 2.340 89 Q HA 0.235 4.552 4.340 -0.039 0.000 0.259 89 Q C -0.886 175.125 176.000 0.020 0.000 0.964 89 Q CA -0.364 55.468 55.803 0.047 0.000 0.900 89 Q CB 0.930 29.752 28.738 0.141 0.000 1.228 89 Q HN 0.661 nan 8.270 nan 0.000 0.449 90 D N 2.660 123.095 120.400 0.058 0.000 2.488 90 D HA -0.036 4.581 4.640 -0.039 0.000 0.238 90 D C 0.512 176.834 176.300 0.036 0.000 1.138 90 D CA 0.264 54.303 54.000 0.066 0.000 0.873 90 D CB 0.948 41.837 40.800 0.148 0.000 1.183 90 D HN 0.423 nan 8.370 nan 0.000 0.458 91 K N 3.177 123.576 120.400 -0.002 0.000 2.062 91 K HA -0.041 4.255 4.320 -0.039 0.000 0.205 91 K C 1.968 178.524 176.600 -0.073 0.000 1.051 91 K CA 0.844 57.107 56.287 -0.041 0.000 0.941 91 K CB -0.004 32.466 32.500 -0.049 0.000 0.719 91 K HN 0.470 nan 8.250 nan 0.000 0.440 92 R N 0.036 120.468 120.500 -0.112 0.000 2.082 92 R HA -0.041 4.276 4.340 -0.039 0.000 0.228 92 R C 1.465 177.590 176.300 -0.292 0.000 1.140 92 R CA 1.112 57.031 56.100 -0.302 0.000 0.920 92 R CB -0.942 29.040 30.300 -0.531 0.000 0.828 92 R HN 0.079 nan 8.270 nan 0.000 0.430 93 F N 0.796 120.744 119.950 -0.004 0.000 2.380 93 F HA 0.294 4.798 4.527 -0.038 0.000 0.319 93 F C 0.836 176.639 175.800 0.004 0.000 1.113 93 F CA -0.952 57.048 58.000 -0.000 0.000 1.056 93 F CB 0.659 39.661 39.000 0.003 0.000 1.289 93 F HN -0.260 nan 8.300 nan 0.000 0.515 94 K N 1.265 121.827 120.400 0.270 0.000 2.249 94 K HA 0.068 4.365 4.320 -0.039 0.000 0.280 94 K C -0.194 176.474 176.600 0.113 0.000 1.033 94 K CA -0.392 55.982 56.287 0.145 0.000 0.946 94 K CB 0.381 32.945 32.500 0.106 0.000 1.005 94 K HN 0.398 nan 8.250 nan 0.000 0.469 95 N N 3.346 122.094 118.700 0.079 0.000 2.427 95 N HA -0.054 4.663 4.740 -0.039 0.000 0.269 95 N C 0.697 176.196 175.510 -0.019 0.000 1.235 95 N CA 0.406 53.477 53.050 0.036 0.000 0.934 95 N CB 0.531 39.039 38.487 0.035 0.000 1.121 95 N HN 0.604 nan 8.380 nan 0.000 0.480 96 R N 3.503 123.987 120.500 -0.028 0.000 2.092 96 R HA -0.150 4.167 4.340 -0.039 0.000 0.231 96 R C 1.643 177.909 176.300 -0.056 0.000 1.119 96 R CA 1.397 57.467 56.100 -0.050 0.000 0.970 96 R CB -0.046 30.217 30.300 -0.062 0.000 0.864 96 R HN 0.738 nan 8.270 nan 0.000 0.440 97 E N 0.398 120.574 120.200 -0.041 0.000 2.058 97 E HA -0.244 4.083 4.350 -0.039 0.000 0.194 97 E C 2.011 178.557 176.600 -0.089 0.000 0.997 97 E CA 1.426 57.807 56.400 -0.031 0.000 0.801 97 E CB -0.151 29.544 29.700 -0.009 0.000 0.746 97 E HN 0.287 nan 8.360 nan 0.000 0.450 98 L N 1.162 122.309 121.223 -0.127 0.000 2.012 98 L HA -0.232 4.085 4.340 -0.039 0.000 0.210 98 L C 2.274 179.003 176.870 -0.236 0.000 1.073 98 L CA 1.860 56.562 54.840 -0.230 0.000 0.748 98 L CB -0.585 41.286 42.059 -0.313 0.000 0.891 98 L HN 0.164 nan 8.230 nan 0.000 0.431 99 Q N -0.395 119.301 119.800 -0.174 0.000 2.170 99 Q HA -0.108 4.208 4.340 -0.039 0.000 0.203 99 Q C 2.406 178.309 176.000 -0.162 0.000 0.976 99 Q CA 1.891 57.603 55.803 -0.151 0.000 0.858 99 Q CB -0.323 28.358 28.738 -0.096 0.000 0.907 99 Q HN 0.621 nan 8.270 nan 0.000 0.433 100 I N 0.015 120.489 120.570 -0.160 0.000 2.286 100 I HA -0.231 3.916 4.170 -0.039 0.000 0.245 100 I C 2.259 178.205 176.117 -0.285 0.000 1.104 100 I CA 0.849 62.030 61.300 -0.199 0.000 1.397 100 I CB -0.154 37.766 38.000 -0.134 0.000 1.072 100 I HN 0.185 nan 8.210 nan 0.000 0.417 101 M N -0.281 119.147 119.600 -0.286 0.000 2.296 101 M HA -0.161 4.296 4.480 -0.039 0.000 0.265 101 M C 2.276 178.444 176.300 -0.220 0.000 1.064 101 M CA 1.484 56.598 55.300 -0.309 0.000 1.109 101 M CB -0.492 31.961 32.600 -0.245 0.000 1.396 101 M HN 0.176 nan 8.290 nan 0.000 0.430 102 R N 0.471 120.855 120.500 -0.193 0.000 2.148 102 R HA -0.087 4.230 4.340 -0.039 0.000 0.227 102 R C 1.707 177.929 176.300 -0.130 0.000 1.103 102 R CA 0.947 56.968 56.100 -0.132 0.000 0.983 102 R CB -0.145 30.082 30.300 -0.121 0.000 0.874 102 R HN 0.407 nan 8.270 nan 0.000 0.451 103 K N 0.260 120.543 120.400 -0.194 0.000 2.426 103 K HA 0.126 4.423 4.320 -0.039 0.000 0.193 103 K C 0.211 176.675 176.600 -0.228 0.000 1.028 103 K CA 0.305 56.443 56.287 -0.249 0.000 1.047 103 K CB 0.314 32.577 32.500 -0.395 0.000 0.821 103 K HN 0.071 nan 8.250 nan 0.000 0.513 104 L N 1.226 122.358 121.223 -0.151 0.000 2.295 104 L HA 0.292 4.609 4.340 -0.039 0.000 0.285 104 L C -0.837 176.070 176.870 0.061 0.000 1.035 104 L CA -0.718 54.133 54.840 0.018 0.000 0.806 104 L CB 1.239 43.237 42.059 -0.102 0.000 1.214 104 L HN -0.074 nan 8.230 nan 0.000 0.426 105 D N 2.170 122.669 120.400 0.165 0.000 2.319 105 D HA 0.281 4.898 4.640 -0.039 0.000 0.237 105 D C -1.230 174.953 176.300 -0.196 0.000 1.353 105 D CA -0.170 53.829 54.000 -0.003 0.000 0.992 105 D CB 0.661 41.483 40.800 0.037 0.000 1.368 105 D HN 0.458 nan 8.370 nan 0.000 0.564 106 H N 2.425 121.282 119.070 -0.354 0.000 3.029 106 H HA 0.167 4.699 4.556 -0.040 0.000 0.358 106 H C 1.232 176.401 175.328 -0.266 0.000 1.129 106 H CA -0.526 55.228 56.048 -0.490 0.000 1.230 106 H CB 1.614 30.891 29.762 -0.809 0.000 1.827 106 H HN 0.510 nan 8.280 nan 0.000 0.530 107 C N 2.538 121.524 119.300 -0.523 0.000 2.419 107 C HA 0.043 4.480 4.460 -0.039 0.000 0.283 107 C C 1.052 175.986 174.990 -0.094 0.000 1.373 107 C CA 0.398 59.247 59.018 -0.281 0.000 1.781 107 C CB -0.715 26.829 27.740 -0.327 0.000 1.886 107 C HN 0.541 nan 8.230 nan 0.000 0.520 108 N N 0.937 119.704 118.700 0.112 0.000 2.273 108 N HA 0.427 5.144 4.740 -0.039 0.000 0.231 108 N C -0.459 175.110 175.510 0.098 0.000 1.134 108 N CA 0.228 53.346 53.050 0.114 0.000 0.856 108 N CB 0.498 39.057 38.487 0.120 0.000 1.068 108 N HN 0.607 nan 8.380 nan 0.000 0.510 109 I N 0.695 121.323 120.570 0.097 0.000 2.582 109 I HA 0.226 4.373 4.170 -0.039 0.000 0.292 109 I C 0.144 176.293 176.117 0.054 0.000 1.066 109 I CA -1.256 60.107 61.300 0.105 0.000 1.053 109 I CB 2.521 40.588 38.000 0.113 0.000 1.241 109 I HN -0.239 nan 8.210 nan 0.000 0.421 110 V N 3.083 123.040 119.914 0.071 0.000 2.763 110 V HA 0.209 4.306 4.120 -0.039 0.000 0.306 110 V C 0.365 176.459 176.094 0.001 0.000 1.059 110 V CA -0.432 61.883 62.300 0.025 0.000 1.138 110 V CB 0.265 32.108 31.823 0.033 0.000 0.940 110 V HN 0.827 nan 8.190 nan 0.000 0.489 111 R N 2.991 123.480 120.500 -0.018 0.000 2.254 111 R HA 0.496 4.813 4.340 -0.039 0.000 0.318 111 R C -0.542 175.738 176.300 -0.034 0.000 1.031 111 R CA -0.882 55.195 56.100 -0.039 0.000 0.905 111 R CB 1.061 31.333 30.300 -0.048 0.000 1.050 111 R HN 0.789 nan 8.270 nan 0.000 0.456 112 L N 5.813 127.008 121.223 -0.048 0.000 2.515 112 L HA 0.149 4.465 4.340 -0.039 0.000 0.281 112 L C 0.836 177.670 176.870 -0.060 0.000 1.131 112 L CA 0.658 55.480 54.840 -0.030 0.000 0.905 112 L CB 0.292 42.329 42.059 -0.036 0.000 1.246 112 L HN 0.753 nan 8.230 nan 0.000 0.463 113 R N 3.542 123.992 120.500 -0.083 0.000 2.055 113 R HA 0.092 4.409 4.340 -0.039 0.000 0.226 113 R C -0.401 175.585 176.300 -0.522 0.000 1.135 113 R CA 1.273 57.190 56.100 -0.306 0.000 0.959 113 R CB 0.076 30.231 30.300 -0.241 0.000 0.854 113 R HN 0.543 nan 8.270 nan 0.000 0.431 114 Y N -1.654 118.717 120.300 0.120 0.000 2.655 114 Y HA 0.369 4.896 4.550 -0.038 0.000 0.336 114 Y C -0.783 175.264 175.900 0.246 0.000 1.154 114 Y CA -1.631 56.553 58.100 0.140 0.000 1.055 114 Y CB 1.608 40.129 38.460 0.101 0.000 1.295 114 Y HN -0.093 nan 8.280 nan 0.000 0.465 115 F N 0.513 120.606 119.950 0.238 0.000 2.626 115 F HA 0.922 5.426 4.527 -0.039 0.000 0.311 115 F C -1.643 174.241 175.800 0.140 0.000 1.088 115 F CA -1.696 56.336 58.000 0.054 0.000 0.949 115 F CB 1.983 40.926 39.000 -0.094 0.000 1.322 115 F HN 0.374 nan 8.300 nan 0.000 0.461 116 F N -0.655 119.228 119.950 -0.112 0.000 2.741 116 F HA 0.741 5.245 4.527 -0.038 0.000 0.313 116 F C -2.417 173.210 175.800 -0.288 0.000 1.153 116 F CA -1.982 55.885 58.000 -0.221 0.000 0.931 116 F CB 1.063 40.007 39.000 -0.094 0.000 1.335 116 F HN 0.542 nan 8.300 nan 0.000 0.460 117 Y N 1.139 121.642 120.300 0.339 0.000 2.420 117 Y HA 0.713 5.240 4.550 -0.038 0.000 0.334 117 Y C 0.257 176.353 175.900 0.327 0.000 1.094 117 Y CA -0.417 57.825 58.100 0.236 0.000 1.126 117 Y CB 2.166 40.740 38.460 0.190 0.000 1.217 117 Y HN 0.870 nan 8.280 nan 0.000 0.462 118 S N 0.004 115.956 115.700 0.420 0.000 2.638 118 S HA 0.789 5.235 4.470 -0.039 0.000 0.274 118 S C -1.028 173.786 174.600 0.357 0.000 1.157 118 S CA -0.896 57.520 58.200 0.360 0.000 0.826 118 S CB 1.840 65.249 63.200 0.347 0.000 1.139 118 S HN 0.460 nan 8.310 nan 0.000 0.474 127 Y N 3.848 124.249 120.300 0.167 0.000 2.393 127 Y HA 0.751 5.278 4.550 -0.039 0.000 0.341 127 Y C -0.047 175.953 175.900 0.168 0.000 0.988 127 Y CA -0.909 57.278 58.100 0.145 0.000 1.078 127 Y CB 2.008 40.525 38.460 0.095 0.000 1.203 127 Y HN 0.619 nan 8.280 nan 0.000 0.453 128 L N 3.945 125.316 121.223 0.245 0.000 2.319 128 L HA 0.348 4.665 4.340 -0.039 0.000 0.280 128 L C -1.018 175.791 176.870 -0.102 0.000 1.099 128 L CA -0.358 54.484 54.840 0.003 0.000 0.828 128 L CB 0.035 42.118 42.059 0.040 0.000 1.150 128 L HN 0.606 nan 8.230 nan 0.000 0.442 129 N N 5.424 123.888 118.700 -0.394 0.000 2.446 129 N HA 0.470 5.187 4.740 -0.039 0.000 0.265 129 N C -1.324 173.969 175.510 -0.362 0.000 0.975 129 N CA -0.348 52.383 53.050 -0.531 0.000 0.928 129 N CB 1.249 38.922 38.487 -1.357 0.000 1.160 129 N HN 0.497 nan 8.380 nan 0.000 0.495 130 L N 2.269 123.410 121.223 -0.135 0.000 2.255 130 L HA 0.432 4.749 4.340 -0.039 0.000 0.289 130 L C -0.444 176.442 176.870 0.025 0.000 1.046 130 L CA -1.038 53.791 54.840 -0.018 0.000 0.816 130 L CB 0.727 42.779 42.059 -0.012 0.000 1.197 130 L HN 0.209 nan 8.230 nan 0.000 0.427 131 V N 5.760 125.738 119.914 0.107 0.000 2.372 131 V HA 0.299 4.396 4.120 -0.039 0.000 0.261 131 V C 0.392 176.554 176.094 0.113 0.000 1.055 131 V CA -0.081 62.306 62.300 0.145 0.000 0.930 131 V CB 0.817 32.813 31.823 0.289 0.000 1.031 131 V HN 0.536 nan 8.190 nan 0.000 0.479 132 L N 3.019 124.290 121.223 0.081 0.000 2.330 132 L HA 0.595 4.912 4.340 -0.039 0.000 0.271 132 L C -0.031 176.881 176.870 0.069 0.000 1.013 132 L CA -1.073 53.801 54.840 0.056 0.000 0.816 132 L CB 1.749 43.834 42.059 0.045 0.000 1.287 132 L HN 0.415 nan 8.230 nan 0.000 0.435 133 D N 0.736 121.163 120.400 0.044 0.000 2.493 133 D HA -0.038 4.579 4.640 -0.039 0.000 0.240 133 D C -0.540 175.812 176.300 0.087 0.000 1.142 133 D CA 0.417 54.453 54.000 0.059 0.000 0.872 133 D CB 0.465 41.275 40.800 0.018 0.000 1.173 133 D HN 0.208 nan 8.370 nan 0.000 0.467 134 Y N 2.561 122.866 120.300 0.009 0.000 2.402 134 Y HA 0.282 4.810 4.550 -0.037 0.000 0.333 134 Y C -0.625 175.274 175.900 -0.000 0.000 1.076 134 Y CA -0.247 57.857 58.100 0.008 0.000 1.299 134 Y CB 0.522 38.991 38.460 0.015 0.000 1.197 134 Y HN 0.042 nan 8.280 nan 0.000 0.517 135 V N 9.602 129.076 119.914 -0.735 0.000 2.409 135 V HA 0.268 4.365 4.120 -0.039 0.000 0.291 135 V C -1.686 173.880 176.094 -0.880 0.000 1.020 135 V CA -1.423 60.513 62.300 -0.606 0.000 0.848 135 V CB 1.620 33.263 31.823 -0.301 0.000 0.990 135 V HN 0.763 nan 8.190 nan 0.000 0.430 136 P HA 0.079 nan 4.420 nan 0.000 0.222 136 P C 0.265 177.465 177.300 -0.166 0.000 1.153 136 P CA 0.988 63.885 63.100 -0.339 0.000 0.798 136 P CB 0.944 32.625 31.700 -0.032 0.000 0.796 137 E N -0.558 119.542 120.200 -0.166 0.000 2.428 137 E HA 0.499 4.826 4.350 -0.039 0.000 0.259 137 E C -0.112 176.410 176.600 -0.130 0.000 0.930 137 E CA -0.255 56.078 56.400 -0.111 0.000 0.823 137 E CB 1.819 31.459 29.700 -0.100 0.000 1.403 137 E HN 0.005 nan 8.360 nan 0.000 0.415 138 T N -3.673 110.823 114.554 -0.098 0.000 2.868 138 T HA 0.303 4.630 4.350 -0.039 0.000 0.306 138 T C 0.913 175.550 174.700 -0.104 0.000 1.224 138 T CA -0.661 61.378 62.100 -0.100 0.000 1.012 138 T CB 0.899 69.756 68.868 -0.019 0.000 1.221 138 T HN 0.021 nan 8.240 nan 0.000 0.499 139 V N 0.984 120.810 119.914 -0.146 0.000 2.392 139 V HA -0.126 3.971 4.120 -0.039 0.000 0.249 139 V C 2.070 178.174 176.094 0.016 0.000 1.059 139 V CA 2.138 64.364 62.300 -0.123 0.000 1.051 139 V CB -1.250 30.495 31.823 -0.130 0.000 0.658 139 V HN 0.896 nan 8.190 nan 0.000 0.455 140 Y N 1.381 121.645 120.300 -0.060 0.000 2.097 140 Y HA -0.281 4.247 4.550 -0.036 0.000 0.282 140 Y C 2.710 178.626 175.900 0.028 0.000 1.152 140 Y CA 2.021 60.118 58.100 -0.005 0.000 1.136 140 Y CB -0.259 38.193 38.460 -0.015 0.000 0.975 140 Y HN 0.096 nan 8.280 nan 0.000 0.498 141 R N -0.727 119.805 120.500 0.054 0.000 2.081 141 R HA -0.133 4.184 4.340 -0.039 0.000 0.235 141 R C 2.225 178.512 176.300 -0.021 0.000 1.131 141 R CA 1.641 57.733 56.100 -0.013 0.000 0.960 141 R CB -0.618 29.723 30.300 0.069 0.000 0.856 141 R HN 0.278 nan 8.270 nan 0.000 0.436 142 V N 0.795 120.714 119.914 0.008 0.000 2.307 142 V HA -0.212 3.885 4.120 -0.039 0.000 0.245 142 V C 2.402 178.619 176.094 0.205 0.000 1.045 142 V CA 1.910 64.260 62.300 0.085 0.000 1.024 142 V CB -0.690 31.162 31.823 0.047 0.000 0.651 142 V HN 0.416 nan 8.190 nan 0.000 0.449 143 A N -0.055 122.828 122.820 0.106 0.000 1.908 143 A HA -0.298 3.999 4.320 -0.039 0.000 0.218 143 A C 2.417 180.051 177.584 0.083 0.000 1.181 143 A CA 2.280 54.384 52.037 0.111 0.000 0.627 143 A CB -0.626 18.399 19.000 0.043 0.000 0.818 143 A HN 0.465 nan 8.150 nan 0.000 0.445 144 R N -1.513 118.943 120.500 -0.074 0.000 2.115 144 R HA -0.175 4.142 4.340 -0.039 0.000 0.230 144 R C 2.246 178.526 176.300 -0.034 0.000 1.111 144 R CA 1.419 57.442 56.100 -0.129 0.000 0.976 144 R CB -0.458 29.640 30.300 -0.338 0.000 0.870 144 R HN 0.810 nan 8.270 nan 0.000 0.445 145 H N -0.331 118.699 119.070 -0.067 0.000 2.321 145 H HA -0.185 4.345 4.556 -0.043 0.000 0.300 145 H C 1.311 176.551 175.328 -0.146 0.000 1.087 145 H CA 2.084 58.063 56.048 -0.114 0.000 1.319 145 H CB -0.198 29.463 29.762 -0.169 0.000 1.379 145 H HN 0.237 nan 8.280 nan 0.000 0.501 146 Y N 0.452 120.809 120.300 0.096 0.000 2.200 146 Y HA -0.139 4.402 4.550 -0.016 0.000 0.290 146 Y C 3.356 179.233 175.900 -0.039 0.000 1.137 146 Y CA 1.268 59.396 58.100 0.047 0.000 1.163 146 Y CB -0.548 37.967 38.460 0.092 0.000 0.988 146 Y HN 0.140 nan 8.280 nan 0.000 0.518 147 S N 0.164 115.933 115.700 0.115 0.000 2.374 147 S HA -0.219 4.228 4.470 -0.039 0.000 0.227 147 S C 2.055 176.643 174.600 -0.021 0.000 1.037 147 S CA 1.779 60.004 58.200 0.041 0.000 1.024 147 S CB -0.226 62.983 63.200 0.015 0.000 0.861 147 S HN 0.560 nan 8.310 nan 0.000 0.456 148 R N 0.364 120.815 120.500 -0.080 0.000 2.297 148 R HA 0.330 4.647 4.340 -0.039 0.000 0.197 148 R C 1.486 177.704 176.300 -0.137 0.000 0.943 148 R CA 0.795 56.835 56.100 -0.099 0.000 1.038 148 R CB -0.180 30.062 30.300 -0.096 0.000 0.957 148 R HN 0.281 nan 8.270 nan 0.000 0.484 149 A N 1.892 124.599 122.820 -0.189 0.000 2.327 149 A HA 0.140 4.437 4.320 -0.039 0.000 0.228 149 A C -0.079 177.467 177.584 -0.063 0.000 1.275 149 A CA -0.377 51.559 52.037 -0.170 0.000 0.875 149 A CB 0.016 18.846 19.000 -0.283 0.000 0.925 149 A HN 0.143 nan 8.150 nan 0.000 0.493 150 K N -0.413 119.968 120.400 -0.031 0.000 3.730 150 K HA -0.199 4.098 4.320 -0.039 0.000 0.276 150 K C -0.295 176.331 176.600 0.042 0.000 0.904 150 K CA 1.108 57.400 56.287 0.007 0.000 0.741 150 K CB -1.374 31.127 32.500 0.000 0.000 1.542 150 K HN 0.847 nan 8.250 nan 0.000 0.446 151 Q N -0.856 118.996 119.800 0.087 0.000 2.435 151 Q HA 0.419 4.736 4.340 -0.039 0.000 0.282 151 Q C -1.015 175.108 176.000 0.205 0.000 1.020 151 Q CA -0.600 55.298 55.803 0.160 0.000 0.820 151 Q CB 1.656 30.529 28.738 0.226 0.000 1.436 151 Q HN 0.275 nan 8.270 nan 0.000 0.395 152 T N -0.177 114.471 114.554 0.156 0.000 2.918 152 T HA 0.570 4.897 4.350 -0.039 0.000 0.286 152 T C -0.485 174.145 174.700 -0.118 0.000 1.026 152 T CA -0.873 61.266 62.100 0.065 0.000 1.031 152 T CB 0.959 69.849 68.868 0.036 0.000 1.046 152 T HN 0.561 nan 8.240 nan 0.000 0.479 153 L N 3.124 124.126 121.223 -0.369 0.000 2.540 153 L HA 0.301 4.618 4.340 -0.039 0.000 0.276 153 L C -2.320 174.396 176.870 -0.257 0.000 1.212 153 L CA -1.198 53.209 54.840 -0.722 0.000 0.893 153 L CB -0.427 41.344 42.059 -0.480 0.000 1.138 153 L HN 0.454 nan 8.230 nan 0.000 0.491 154 P HA -0.031 nan 4.420 nan 0.000 0.266 154 P C 0.820 178.100 177.300 -0.033 0.000 1.195 154 P CA -0.180 62.910 63.100 -0.017 0.000 0.768 154 P CB 0.468 32.203 31.700 0.057 0.000 0.838 155 V N 2.814 122.700 119.914 -0.046 0.000 2.720 155 V HA -0.210 3.887 4.120 -0.039 0.000 0.256 155 V C 2.056 178.069 176.094 -0.135 0.000 1.082 155 V CA 1.291 63.574 62.300 -0.029 0.000 1.101 155 V CB -1.054 30.774 31.823 0.008 0.000 0.693 155 V HN 0.558 nan 8.190 nan 0.000 0.479 156 I N -0.060 120.367 120.570 -0.239 0.000 2.179 156 I HA -0.204 3.943 4.170 -0.039 0.000 0.242 156 I C 2.241 178.096 176.117 -0.437 0.000 1.088 156 I CA 1.752 62.830 61.300 -0.370 0.000 1.357 156 I CB -0.498 37.228 38.000 -0.457 0.000 1.051 156 I HN 0.317 nan 8.210 nan 0.000 0.409 157 Y N -0.101 120.011 120.300 -0.313 0.000 2.200 157 Y HA -0.151 4.369 4.550 -0.051 0.000 0.290 157 Y C 2.603 178.160 175.900 -0.571 0.000 1.137 157 Y CA 1.633 59.359 58.100 -0.624 0.000 1.163 157 Y CB -1.353 36.744 38.460 -0.605 0.000 0.988 157 Y HN -0.002 nan 8.280 nan 0.000 0.518 158 V N 0.377 120.252 119.914 -0.065 0.000 2.282 158 V HA -0.367 3.730 4.120 -0.039 0.000 0.249 158 V C 2.224 178.455 176.094 0.228 0.000 1.057 158 V CA 2.160 64.530 62.300 0.116 0.000 1.032 158 V CB -0.714 31.226 31.823 0.196 0.000 0.645 158 V HN 0.356 nan 8.190 nan 0.000 0.447 159 K N -0.246 120.203 120.400 0.081 0.000 2.009 159 K HA -0.171 4.126 4.320 -0.039 0.000 0.210 159 K C 2.149 178.887 176.600 0.229 0.000 1.049 159 K CA 1.689 58.039 56.287 0.105 0.000 0.929 159 K CB -0.427 31.904 32.500 -0.282 0.000 0.714 159 K HN 0.331 nan 8.250 nan 0.000 0.440 160 L N -0.164 121.041 121.223 -0.030 0.000 2.046 160 L HA -0.222 4.094 4.340 -0.039 0.000 0.208 160 L C 2.417 179.390 176.870 0.170 0.000 1.077 160 L CA 1.192 56.020 54.840 -0.019 0.000 0.747 160 L CB -0.444 41.523 42.059 -0.155 0.000 0.896 160 L HN 0.203 nan 8.230 nan 0.000 0.432 161 Y N -1.441 118.950 120.300 0.153 0.000 2.184 161 Y HA -0.155 4.374 4.550 -0.035 0.000 0.290 161 Y C 2.577 178.527 175.900 0.084 0.000 1.129 161 Y CA 0.568 58.725 58.100 0.095 0.000 1.144 161 Y CB -0.697 37.807 38.460 0.074 0.000 0.995 161 Y HN 0.085 nan 8.280 nan 0.000 0.513 162 M N -1.280 118.529 119.600 0.348 0.000 2.159 162 M HA -0.230 4.227 4.480 -0.039 0.000 0.263 162 M C 2.166 178.586 176.300 0.199 0.000 1.063 162 M CA 1.351 56.829 55.300 0.297 0.000 1.110 162 M CB -1.621 31.351 32.600 0.621 0.000 1.374 162 M HN 0.394 nan 8.290 nan 0.000 0.411 163 Y N 1.548 121.795 120.300 -0.088 0.000 2.145 163 Y HA -0.251 4.274 4.550 -0.042 0.000 0.286 163 Y C 2.384 178.193 175.900 -0.150 0.000 1.145 163 Y CA 1.944 59.745 58.100 -0.498 0.000 1.148 163 Y CB -0.310 37.768 38.460 -0.637 0.000 0.981 163 Y HN 0.325 nan 8.280 nan 0.000 0.507 164 Q N -0.449 119.395 119.800 0.072 0.000 2.170 164 Q HA -0.190 4.127 4.340 -0.039 0.000 0.203 164 Q C 2.147 178.095 176.000 -0.088 0.000 0.976 164 Q CA 1.563 57.367 55.803 0.002 0.000 0.858 164 Q CB -0.333 28.456 28.738 0.086 0.000 0.907 164 Q HN 0.507 nan 8.270 nan 0.000 0.433 165 L N -0.177 120.969 121.223 -0.129 0.000 2.027 165 L HA -0.125 4.192 4.340 -0.039 0.000 0.206 165 L C 1.838 178.536 176.870 -0.287 0.000 1.074 165 L CA 1.733 56.422 54.840 -0.253 0.000 0.745 165 L CB -0.615 41.217 42.059 -0.377 0.000 0.898 165 L HN 0.048 nan 8.230 nan 0.000 0.433 166 F N 0.274 120.132 119.950 -0.153 0.000 2.202 166 F HA -0.152 4.347 4.527 -0.047 0.000 0.301 166 F C 2.647 178.317 175.800 -0.216 0.000 1.082 166 F CA 1.327 59.223 58.000 -0.172 0.000 1.313 166 F CB -0.665 38.229 39.000 -0.176 0.000 1.024 166 F HN 0.091 nan 8.300 nan 0.000 0.495 167 R N 0.081 120.510 120.500 -0.117 0.000 2.070 167 R HA -0.176 4.141 4.340 -0.039 0.000 0.233 167 R C 2.574 178.755 176.300 -0.198 0.000 1.137 167 R CA 1.904 57.928 56.100 -0.126 0.000 0.945 167 R CB -0.927 29.273 30.300 -0.167 0.000 0.845 167 R HN 0.390 nan 8.270 nan 0.000 0.430 168 S N 1.098 116.657 115.700 -0.236 0.000 2.387 168 S HA -0.166 4.280 4.470 -0.039 0.000 0.230 168 S C 2.079 176.577 174.600 -0.171 0.000 1.035 168 S CA 1.229 59.254 58.200 -0.292 0.000 1.014 168 S CB -0.549 62.570 63.200 -0.134 0.000 0.836 168 S HN 0.254 nan 8.310 nan 0.000 0.466 169 L N 1.244 122.352 121.223 -0.191 0.000 2.072 169 L HA 0.041 4.358 4.340 -0.039 0.000 0.205 169 L C 3.277 179.913 176.870 -0.389 0.000 1.079 169 L CA 0.988 55.613 54.840 -0.358 0.000 0.752 169 L CB -1.028 40.832 42.059 -0.331 0.000 0.906 169 L HN 0.475 nan 8.230 nan 0.000 0.436 170 A N -0.261 122.479 122.820 -0.132 0.000 1.892 170 A HA -0.323 3.973 4.320 -0.039 0.000 0.218 170 A C 2.206 179.802 177.584 0.019 0.000 1.188 170 A CA 2.010 54.041 52.037 -0.010 0.000 0.631 170 A CB -1.022 18.026 19.000 0.081 0.000 0.822 170 A HN 0.502 nan 8.150 nan 0.000 0.447 171 Y N 1.071 121.288 120.300 -0.138 0.000 2.133 171 Y HA -0.186 4.340 4.550 -0.039 0.000 0.287 171 Y C 2.199 178.133 175.900 0.057 0.000 1.134 171 Y CA 2.107 60.157 58.100 -0.084 0.000 1.133 171 Y CB -0.234 38.064 38.460 -0.270 0.000 0.987 171 Y HN 0.421 nan 8.280 nan 0.000 0.502 172 I N -2.408 118.204 120.570 0.070 0.000 2.315 172 I HA -0.236 3.911 4.170 -0.039 0.000 0.248 172 I C 1.919 178.174 176.117 0.231 0.000 1.117 172 I CA 1.795 63.199 61.300 0.173 0.000 1.404 172 I CB -1.049 37.123 38.000 0.288 0.000 1.071 172 I HN 0.226 nan 8.210 nan 0.000 0.419 173 H N 1.542 120.656 119.070 0.072 0.000 2.456 173 H HA -0.112 4.421 4.556 -0.039 0.000 0.296 173 H C 2.565 177.874 175.328 -0.032 0.000 1.079 173 H CA 1.153 57.230 56.048 0.049 0.000 1.322 173 H CB 0.046 29.845 29.762 0.062 0.000 1.388 173 H HN 0.585 nan 8.280 nan 0.000 0.538 174 S N 0.360 116.033 115.700 -0.045 0.000 2.481 174 S HA -0.103 4.343 4.470 -0.039 0.000 0.231 174 S C 1.342 175.704 174.600 -0.397 0.000 0.996 174 S CA 0.606 58.656 58.200 -0.250 0.000 0.942 174 S CB -0.421 62.556 63.200 -0.371 0.000 0.768 174 S HN 0.297 nan 8.310 nan 0.000 0.520 175 F N 1.878 121.777 119.950 -0.086 0.000 2.732 175 F HA 0.402 4.906 4.527 -0.039 0.000 0.303 175 F C 1.914 177.695 175.800 -0.032 0.000 1.110 175 F CA 0.054 58.005 58.000 -0.082 0.000 1.355 175 F CB -0.049 38.870 39.000 -0.136 0.000 1.081 175 F HN 0.375 nan 8.300 nan 0.000 0.565 176 G N 1.384 110.257 108.800 0.122 0.000 2.166 176 G HA2 -0.339 3.598 3.960 -0.039 0.000 0.260 176 G HA3 -0.339 3.598 3.960 -0.039 0.000 0.260 176 G C 0.294 175.254 174.900 0.100 0.000 0.986 176 G CA -0.029 45.119 45.100 0.080 0.000 0.683 176 G HN 0.363 nan 8.290 nan 0.000 0.527 177 I N 0.573 121.247 120.570 0.175 0.000 2.352 177 I HA 0.339 4.485 4.170 -0.039 0.000 0.290 177 I C 0.850 177.124 176.117 0.261 0.000 1.036 177 I CA -0.615 60.794 61.300 0.182 0.000 1.336 177 I CB 1.139 39.246 38.000 0.179 0.000 1.407 177 I HN 0.201 nan 8.210 nan 0.000 0.497 178 C N 6.907 126.321 119.300 0.189 0.000 2.329 178 C HA 0.259 4.696 4.460 -0.039 0.000 0.329 178 C C 1.746 176.868 174.990 0.221 0.000 1.275 178 C CA -0.429 58.720 59.018 0.219 0.000 1.726 178 C CB 0.459 28.277 27.740 0.130 0.000 2.291 178 C HN 0.866 nan 8.230 nan 0.000 0.514 179 H N 3.741 122.907 119.070 0.160 0.000 2.363 179 H HA 0.014 4.548 4.556 -0.036 0.000 0.301 179 H C 1.347 176.661 175.328 -0.024 0.000 1.074 179 H CA 2.099 58.156 56.048 0.015 0.000 1.354 179 H CB 0.112 29.816 29.762 -0.097 0.000 1.397 179 H HN 0.889 nan 8.280 nan 0.000 0.516 180 R N -0.384 120.213 120.500 0.161 0.000 3.994 180 R HA -0.185 4.132 4.340 -0.039 0.000 0.403 180 R C -0.526 175.819 176.300 0.074 0.000 1.126 180 R CA 1.144 57.286 56.100 0.070 0.000 1.143 180 R CB -1.686 28.617 30.300 0.006 0.000 1.695 180 R HN 0.340 nan 8.270 nan 0.000 0.555 181 D N 0.206 120.752 120.400 0.243 0.000 3.078 181 D HA 0.185 4.802 4.640 -0.039 0.000 0.363 181 D C -0.397 175.966 176.300 0.105 0.000 1.391 181 D CA -0.300 53.791 54.000 0.151 0.000 0.754 181 D CB 0.348 41.176 40.800 0.047 0.000 1.238 181 D HN 0.049 nan 8.370 nan 0.000 0.500 182 I N 2.532 123.106 120.570 0.008 0.000 2.517 182 I HA 0.162 4.309 4.170 -0.039 0.000 0.285 182 I C 0.626 176.572 176.117 -0.285 0.000 1.106 182 I CA 0.464 61.629 61.300 -0.224 0.000 1.402 182 I CB -0.107 37.779 38.000 -0.190 0.000 1.399 182 I HN 0.227 nan 8.210 nan 0.000 0.535 183 K N 6.292 126.437 120.400 -0.425 0.000 2.597 183 K HA 0.457 4.754 4.320 -0.039 0.000 0.282 183 K C -2.933 173.392 176.600 -0.459 0.000 0.975 183 K CA -1.337 54.514 56.287 -0.726 0.000 0.867 183 K CB 1.455 33.565 32.500 -0.649 0.000 1.465 183 K HN -0.103 nan 8.250 nan 0.000 0.417 184 P HA -0.190 nan 4.420 nan 0.000 0.217 184 P C 0.734 177.983 177.300 -0.084 0.000 1.148 184 P CA 1.417 64.439 63.100 -0.130 0.000 0.828 184 P CB 0.171 31.922 31.700 0.084 0.000 0.783 185 Q N -1.364 118.343 119.800 -0.155 0.000 2.291 185 Q HA -0.059 4.258 4.340 -0.039 0.000 0.205 185 Q C 1.343 177.247 176.000 -0.160 0.000 0.970 185 Q CA 0.970 56.671 55.803 -0.170 0.000 0.876 185 Q CB -0.575 27.997 28.738 -0.277 0.000 0.935 185 Q HN 0.263 nan 8.270 nan 0.000 0.455 186 N N -0.527 118.056 118.700 -0.195 0.000 2.336 186 N HA 0.094 4.811 4.740 -0.039 0.000 0.189 186 N C -0.674 174.709 175.510 -0.212 0.000 1.113 186 N CA 0.269 53.198 53.050 -0.202 0.000 0.858 186 N CB 0.564 38.914 38.487 -0.228 0.000 0.970 186 N HN 0.212 nan 8.380 nan 0.000 0.471 187 L N 1.847 122.950 121.223 -0.199 0.000 2.314 187 L HA 0.378 4.695 4.340 -0.039 0.000 0.275 187 L C -0.075 176.682 176.870 -0.189 0.000 1.068 187 L CA -0.376 54.344 54.840 -0.200 0.000 0.894 187 L CB 0.606 42.541 42.059 -0.208 0.000 1.275 187 L HN -0.189 nan 8.230 nan 0.000 0.432 188 L N 3.972 125.092 121.223 -0.172 0.000 2.436 188 L HA 0.446 4.763 4.340 -0.039 0.000 0.265 188 L C -0.180 176.565 176.870 -0.208 0.000 1.168 188 L CA -0.226 54.508 54.840 -0.176 0.000 0.815 188 L CB 0.800 42.764 42.059 -0.159 0.000 1.109 188 L HN 0.460 nan 8.230 nan 0.000 0.462 189 L N 1.709 122.800 121.223 -0.219 0.000 2.422 189 L HA 0.399 4.716 4.340 -0.039 0.000 0.264 189 L C -0.834 175.941 176.870 -0.158 0.000 0.984 189 L CA -0.633 54.066 54.840 -0.233 0.000 0.819 189 L CB 2.477 44.327 42.059 -0.348 0.000 1.330 189 L HN 0.525 nan 8.230 nan 0.000 0.410 190 D N 4.328 124.668 120.400 -0.100 0.000 2.373 190 D HA 0.230 4.847 4.640 -0.039 0.000 0.227 190 D C -1.800 174.493 176.300 -0.011 0.000 1.091 190 D CA -1.877 52.088 54.000 -0.059 0.000 0.840 190 D CB 2.171 42.949 40.800 -0.037 0.000 1.060 190 D HN 0.215 nan 8.370 nan 0.000 0.502 191 P HA -0.088 nan 4.420 nan 0.000 0.219 191 P C 0.615 177.947 177.300 0.052 0.000 1.150 191 P CA 0.671 63.775 63.100 0.007 0.000 0.814 191 P CB 0.750 32.430 31.700 -0.032 0.000 0.787 192 D N 0.103 120.526 120.400 0.038 0.000 2.097 192 D HA -0.112 4.505 4.640 -0.039 0.000 0.195 192 D C 2.058 178.395 176.300 0.062 0.000 0.989 192 D CA 2.308 56.336 54.000 0.048 0.000 0.827 192 D CB -1.033 39.786 40.800 0.032 0.000 0.966 192 D HN 0.304 nan 8.370 nan 0.000 0.456 193 T N -2.638 111.947 114.554 0.052 0.000 3.081 193 T HA 0.404 4.731 4.350 -0.039 0.000 0.255 193 T C 1.311 176.060 174.700 0.082 0.000 1.113 193 T CA 0.848 62.977 62.100 0.048 0.000 1.082 193 T CB 0.217 69.098 68.868 0.022 0.000 0.939 193 T HN 0.211 nan 8.240 nan 0.000 0.506 194 A N 0.035 122.938 122.820 0.138 0.000 2.887 194 A HA -0.096 4.201 4.320 -0.039 0.000 0.257 194 A C 0.420 178.129 177.584 0.209 0.000 1.372 194 A CA 0.638 52.829 52.037 0.257 0.000 0.879 194 A CB -2.674 16.488 19.000 0.269 0.000 1.082 194 A HN 0.630 nan 8.150 nan 0.000 0.703 195 V N 0.193 120.162 119.914 0.091 0.000 2.555 195 V HA 0.463 4.560 4.120 -0.039 0.000 0.286 195 V C 0.602 176.700 176.094 0.007 0.000 1.044 195 V CA 0.680 63.003 62.300 0.039 0.000 1.026 195 V CB 1.494 33.313 31.823 -0.008 0.000 0.981 195 V HN 0.656 nan 8.190 nan 0.000 0.480 196 L N 6.050 127.277 121.223 0.007 0.000 2.322 196 L HA 0.598 4.915 4.340 -0.039 0.000 0.281 196 L C -0.329 176.509 176.870 -0.054 0.000 1.014 196 L CA -0.397 54.406 54.840 -0.061 0.000 0.815 196 L CB 1.178 43.219 42.059 -0.031 0.000 1.247 196 L HN 0.563 nan 8.230 nan 0.000 0.421 197 K N 5.695 126.047 120.400 -0.080 0.000 2.535 197 K HA 0.323 4.619 4.320 -0.039 0.000 0.253 197 K C -1.149 175.415 176.600 -0.060 0.000 0.953 197 K CA -0.923 55.335 56.287 -0.049 0.000 0.863 197 K CB 2.149 34.621 32.500 -0.047 0.000 1.111 197 K HN 0.421 nan 8.250 nan 0.000 0.431 198 L N 4.229 125.430 121.223 -0.037 0.000 2.490 198 L HA 0.044 4.361 4.340 -0.039 0.000 0.274 198 L C -0.072 176.830 176.870 0.055 0.000 1.201 198 L CA 0.386 55.190 54.840 -0.060 0.000 0.869 198 L CB -0.031 41.993 42.059 -0.058 0.000 1.123 198 L HN 0.911 nan 8.230 nan 0.000 0.484 199 C N 2.344 121.613 119.300 -0.053 0.000 3.307 199 C HA 0.719 5.156 4.460 -0.039 0.000 0.350 199 C C -0.179 174.758 174.990 -0.088 0.000 1.549 199 C CA -0.595 58.445 59.018 0.037 0.000 1.396 199 C CB 1.226 28.959 27.740 -0.011 0.000 1.970 199 C HN 0.957 nan 8.230 nan 0.000 0.441 200 D N -0.374 120.003 120.400 -0.040 0.000 3.729 200 D HA -0.163 4.454 4.640 -0.039 0.000 0.242 200 D C -0.534 175.569 176.300 -0.329 0.000 1.091 200 D CA 0.482 54.393 54.000 -0.149 0.000 1.096 200 D CB -1.182 39.501 40.800 -0.195 0.000 0.901 200 D HN 0.596 nan 8.370 nan 0.000 0.416 201 F N 0.302 120.165 119.950 -0.145 0.000 2.645 201 F HA 0.348 4.853 4.527 -0.038 0.000 0.300 201 F C 2.307 177.983 175.800 -0.207 0.000 1.115 201 F CA 0.246 58.112 58.000 -0.224 0.000 1.355 201 F CB 0.509 39.435 39.000 -0.122 0.000 1.026 201 F HN 0.380 nan 8.300 nan 0.000 0.536 202 G N -0.615 108.123 108.800 -0.103 0.000 2.470 202 G HA2 -0.198 3.739 3.960 -0.039 0.000 0.220 202 G HA3 -0.198 3.739 3.960 -0.039 0.000 0.220 202 G C 1.596 176.445 174.900 -0.086 0.000 1.121 202 G CA 1.065 46.122 45.100 -0.072 0.000 0.766 202 G HN 0.344 nan 8.290 nan 0.000 0.553 203 S N -0.065 115.535 115.700 -0.167 0.000 2.540 203 S HA 0.540 4.986 4.470 -0.039 0.000 0.218 203 S C 1.130 175.651 174.600 -0.133 0.000 0.977 203 S CA 0.033 58.151 58.200 -0.138 0.000 0.918 203 S CB 0.535 63.650 63.200 -0.143 0.000 0.806 203 S HN 0.597 nan 8.310 nan 0.000 0.496 204 A N 2.095 124.828 122.820 -0.145 0.000 2.407 204 A HA 0.618 4.915 4.320 -0.039 0.000 0.248 204 A C 0.139 177.722 177.584 -0.002 0.000 1.082 204 A CA -0.030 51.972 52.037 -0.059 0.000 0.785 204 A CB 0.350 19.407 19.000 0.096 0.000 1.020 204 A HN 0.306 nan 8.150 nan 0.000 0.489 205 K N 1.077 121.491 120.400 0.024 0.000 2.542 205 K HA 0.263 4.560 4.320 -0.039 0.000 0.259 205 K C -0.825 175.791 176.600 0.028 0.000 0.932 205 K CA -0.480 55.812 56.287 0.009 0.000 0.820 205 K CB 1.538 34.032 32.500 -0.011 0.000 1.345 205 K HN 0.832 nan 8.250 nan 0.000 0.432 206 Q N 4.524 124.330 119.800 0.010 0.000 2.286 206 Q HA 0.148 4.465 4.340 -0.039 0.000 0.267 206 Q C -0.963 175.029 176.000 -0.013 0.000 1.028 206 Q CA -0.102 55.709 55.803 0.014 0.000 0.901 206 Q CB 0.471 29.216 28.738 0.011 0.000 1.183 206 Q HN 0.489 nan 8.270 nan 0.000 0.392 207 L N 5.041 126.255 121.223 -0.015 0.000 2.260 207 L HA 0.369 4.686 4.340 -0.039 0.000 0.289 207 L C -0.644 176.194 176.870 -0.054 0.000 1.057 207 L CA -0.792 54.014 54.840 -0.058 0.000 0.811 207 L CB 1.185 43.202 42.059 -0.071 0.000 1.184 207 L HN 0.393 nan 8.230 nan 0.000 0.429 208 V N 4.043 123.918 119.914 -0.065 0.000 2.398 208 V HA 0.333 4.430 4.120 -0.039 0.000 0.286 208 V C 0.565 176.622 176.094 -0.062 0.000 1.026 208 V CA -0.813 61.457 62.300 -0.050 0.000 0.868 208 V CB 1.570 33.369 31.823 -0.040 0.000 0.982 208 V HN 0.722 nan 8.190 nan 0.000 0.443 209 R N 2.609 123.079 120.500 -0.049 0.000 2.566 209 R HA 0.199 4.516 4.340 -0.039 0.000 0.273 209 R C 1.438 177.709 176.300 -0.049 0.000 0.981 209 R CA 1.502 57.572 56.100 -0.050 0.000 1.091 209 R CB 0.027 30.307 30.300 -0.033 0.000 0.924 209 R HN 1.201 nan 8.270 nan 0.000 0.411 210 G N 2.551 111.318 108.800 -0.055 0.000 2.245 210 G HA2 -0.322 3.615 3.960 -0.039 0.000 0.264 210 G HA3 -0.322 3.615 3.960 -0.039 0.000 0.264 210 G C -0.176 174.690 174.900 -0.057 0.000 0.985 210 G CA 0.514 45.585 45.100 -0.049 0.000 0.625 210 G HN 0.659 nan 8.290 nan 0.000 0.536 211 E N 2.014 122.171 120.200 -0.073 0.000 2.289 211 E HA 0.427 4.754 4.350 -0.039 0.000 0.278 211 E C -2.191 174.337 176.600 -0.120 0.000 1.032 211 E CA -1.568 54.782 56.400 -0.083 0.000 0.854 211 E CB 1.175 30.827 29.700 -0.081 0.000 1.046 211 E HN 0.256 nan 8.360 nan 0.000 0.409 212 P HA 0.188 nan 4.420 nan 0.000 0.282 212 P C -0.918 176.289 177.300 -0.156 0.000 1.249 212 P CA -0.441 62.584 63.100 -0.126 0.000 0.806 212 P CB 0.930 32.589 31.700 -0.068 0.000 0.984 213 N N -0.040 118.522 118.700 -0.230 0.000 2.321 213 N HA 0.286 5.003 4.740 -0.039 0.000 0.290 213 N C -0.692 174.779 175.510 -0.065 0.000 1.212 213 N CA -0.709 52.225 53.050 -0.194 0.000 0.767 213 N CB 2.465 40.757 38.487 -0.325 0.000 1.494 213 N HN 0.234 nan 8.380 nan 0.000 0.479 214 V N -0.044 119.813 119.914 -0.095 0.000 2.673 214 V HA 0.072 4.168 4.120 -0.039 0.000 0.303 214 V C 1.366 177.400 176.094 -0.101 0.000 1.046 214 V CA 0.078 62.237 62.300 -0.236 0.000 1.126 214 V CB 0.688 32.017 31.823 -0.822 0.000 0.934 214 V HN 0.846 nan 8.190 nan 0.000 0.487 215 S N 2.982 118.667 115.700 -0.024 0.000 2.593 215 S HA 0.041 4.488 4.470 -0.039 0.000 0.217 215 S C 0.928 175.516 174.600 -0.019 0.000 0.966 215 S CA 0.478 58.696 58.200 0.030 0.000 0.914 215 S CB -0.739 62.521 63.200 0.100 0.000 0.776 215 S HN 1.209 nan 8.310 nan 0.000 0.523 216 Y N 0.813 121.123 120.300 0.017 0.000 2.524 216 Y HA 0.585 5.112 4.550 -0.039 0.000 0.266 216 Y C 0.141 176.033 175.900 -0.014 0.000 1.180 216 Y CA -2.223 55.873 58.100 -0.007 0.000 1.244 216 Y CB -1.076 37.385 38.460 0.003 0.000 1.125 216 Y HN 0.228 nan 8.280 nan 0.000 0.524 217 I N -1.342 119.169 120.570 -0.098 0.000 3.211 217 I HA 0.469 4.616 4.170 -0.039 0.000 0.297 217 I C 0.662 176.762 176.117 -0.028 0.000 1.095 217 I CA -1.601 59.667 61.300 -0.053 0.000 1.239 217 I CB 0.087 38.027 38.000 -0.101 0.000 1.455 217 I HN 0.261 nan 8.210 nan 0.000 0.630 218 C N 1.442 120.742 119.300 -0.000 0.000 0.168 218 C HA -0.072 4.365 4.460 -0.039 0.000 0.017 218 C C 0.344 175.373 174.990 0.064 0.000 0.171 218 C CA 0.008 59.045 59.018 0.033 0.000 0.499 218 C CB -1.930 25.818 27.740 0.013 0.000 3.212 218 C HN 1.103 nan 8.230 nan 0.000 1.118 219 S N 4.742 120.512 115.700 0.116 0.000 2.585 219 S HA 0.583 5.030 4.470 -0.039 0.000 0.277 219 S C 0.121 174.802 174.600 0.135 0.000 1.241 219 S CA -0.357 57.915 58.200 0.119 0.000 1.041 219 S CB 1.058 64.343 63.200 0.143 0.000 0.987 219 S HN 0.930 nan 8.310 nan 0.000 0.512 220 R N 1.700 122.194 120.500 -0.012 0.000 2.583 220 R HA 0.019 4.336 4.340 -0.039 0.000 0.274 220 R C -0.303 175.878 176.300 -0.198 0.000 0.998 220 R CA 0.493 56.535 56.100 -0.097 0.000 1.081 220 R CB -0.494 29.676 30.300 -0.217 0.000 0.940 220 R HN 0.997 nan 8.270 nan 0.000 0.413 221 Y N -0.775 119.439 120.300 -0.142 0.000 3.289 221 Y HA -0.350 4.178 4.550 -0.036 0.000 0.420 221 Y C 0.510 176.161 175.900 -0.416 0.000 1.397 221 Y CA 0.778 58.651 58.100 -0.379 0.000 1.969 221 Y CB -1.432 36.565 38.460 -0.773 0.000 0.897 221 Y HN 0.617 nan 8.280 nan 0.000 0.437 222 Y N 0.706 121.210 120.300 0.339 0.000 2.467 222 Y HA 0.290 4.813 4.550 -0.044 0.000 0.250 222 Y C 0.926 177.043 175.900 0.362 0.000 1.155 222 Y CA -0.315 57.979 58.100 0.323 0.000 1.249 222 Y CB 0.275 38.850 38.460 0.192 0.000 1.146 222 Y HN -0.115 nan 8.280 nan 0.000 0.524 223 R N 1.264 121.944 120.500 0.301 0.000 2.340 223 R HA 0.524 4.841 4.340 -0.039 0.000 0.300 223 R C 0.239 176.467 176.300 -0.119 0.000 1.069 223 R CA -0.310 55.849 56.100 0.099 0.000 0.984 223 R CB 0.704 31.003 30.300 -0.001 0.000 1.003 223 R HN 0.148 nan 8.270 nan 0.000 0.459 224 A N 5.519 128.131 122.820 -0.347 0.000 2.407 224 A HA 0.198 4.495 4.320 -0.039 0.000 0.248 224 A C -1.367 175.775 177.584 -0.737 0.000 1.082 224 A CA -1.338 50.099 52.037 -0.999 0.000 0.785 224 A CB 0.101 18.807 19.000 -0.489 0.000 1.020 224 A HN 0.576 nan 8.150 nan 0.000 0.489 225 P HA -0.269 nan 4.420 nan 0.000 0.216 225 P C 1.195 178.387 177.300 -0.179 0.000 1.153 225 P CA 1.819 64.619 63.100 -0.500 0.000 0.858 225 P CB -0.043 31.455 31.700 -0.336 0.000 0.789 226 E N 0.737 120.887 120.200 -0.083 0.000 2.130 226 E HA -0.187 4.140 4.350 -0.039 0.000 0.196 226 E C 2.178 178.781 176.600 0.005 0.000 0.998 226 E CA 1.208 57.642 56.400 0.058 0.000 0.806 226 E CB -1.309 28.418 29.700 0.046 0.000 0.738 226 E HN 0.292 nan 8.360 nan 0.000 0.459 227 L N 0.460 121.598 121.223 -0.141 0.000 2.027 227 L HA -0.104 4.213 4.340 -0.039 0.000 0.206 227 L C 2.905 179.706 176.870 -0.115 0.000 1.074 227 L CA 1.035 55.779 54.840 -0.160 0.000 0.745 227 L CB -0.439 41.472 42.059 -0.247 0.000 0.898 227 L HN 0.071 nan 8.230 nan 0.000 0.433 228 I N -0.572 119.878 120.570 -0.200 0.000 2.151 228 I HA -0.327 3.820 4.170 -0.039 0.000 0.243 228 I C 2.083 178.074 176.117 -0.210 0.000 1.080 228 I CA 1.544 62.694 61.300 -0.251 0.000 1.339 228 I CB -0.393 37.357 38.000 -0.417 0.000 1.039 228 I HN 0.099 nan 8.210 nan 0.000 0.409 229 F N 1.348 121.238 119.950 -0.100 0.000 2.722 229 F HA 0.071 4.574 4.527 -0.039 0.000 0.298 229 F C 1.880 177.657 175.800 -0.039 0.000 1.175 229 F CA 0.826 58.778 58.000 -0.079 0.000 1.462 229 F CB -1.073 37.867 39.000 -0.100 0.000 1.111 229 F HN 0.255 nan 8.300 nan 0.000 0.592 230 G N 0.134 109.002 108.800 0.113 0.000 2.160 230 G HA2 -0.160 3.777 3.960 -0.039 0.000 0.251 230 G HA3 -0.160 3.777 3.960 -0.039 0.000 0.251 230 G C 0.479 175.448 174.900 0.115 0.000 1.008 230 G CA -0.096 45.065 45.100 0.102 0.000 0.724 230 G HN 0.698 nan 8.290 nan 0.000 0.514 231 A N -0.243 122.655 122.820 0.131 0.000 2.531 231 A HA 0.619 4.916 4.320 -0.039 0.000 0.236 231 A C 1.513 179.229 177.584 0.219 0.000 1.062 231 A CA 1.545 53.671 52.037 0.148 0.000 0.760 231 A CB 0.285 19.380 19.000 0.159 0.000 0.995 231 A HN 1.596 nan 8.150 nan 0.000 0.501 232 T N -1.928 112.700 114.554 0.123 0.000 3.040 232 T HA 0.146 4.473 4.350 -0.039 0.000 0.266 232 T C 0.139 174.745 174.700 -0.155 0.000 1.005 232 T CA 0.509 62.633 62.100 0.041 0.000 0.906 232 T CB 0.018 68.889 68.868 0.005 0.000 1.082 232 T HN 0.686 nan 8.240 nan 0.000 0.531 233 D N 1.103 121.455 120.400 -0.080 0.000 2.525 233 D HA 0.100 4.717 4.640 -0.039 0.000 0.229 233 D C 0.269 176.503 176.300 -0.110 0.000 1.202 233 D CA -0.855 53.062 54.000 -0.139 0.000 0.828 233 D CB -0.965 39.801 40.800 -0.057 0.000 1.008 233 D HN 0.609 nan 8.370 nan 0.000 0.493 234 Y N 0.301 120.590 120.300 -0.018 0.000 2.330 234 Y HA 0.489 5.017 4.550 -0.037 0.000 0.341 234 Y C 0.996 176.884 175.900 -0.020 0.000 1.278 234 Y CA -0.801 57.291 58.100 -0.014 0.000 1.453 234 Y CB 0.128 38.579 38.460 -0.015 0.000 1.342 234 Y HN -0.038 nan 8.280 nan 0.000 0.590 235 T N -2.779 111.902 114.554 0.211 0.000 2.735 235 T HA 0.350 4.677 4.350 -0.039 0.000 0.262 235 T C 0.682 175.456 174.700 0.123 0.000 0.955 235 T CA -0.344 61.810 62.100 0.091 0.000 1.022 235 T CB 0.794 69.687 68.868 0.042 0.000 1.455 235 T HN 0.586 nan 8.240 nan 0.000 0.583 236 S N 0.735 116.414 115.700 -0.035 0.000 2.527 236 S HA 0.029 4.476 4.470 -0.039 0.000 0.222 236 S C 2.096 176.641 174.600 -0.092 0.000 0.985 236 S CA 0.675 58.748 58.200 -0.212 0.000 0.921 236 S CB -0.589 62.192 63.200 -0.697 0.000 0.772 236 S HN 0.856 nan 8.310 nan 0.000 0.529 237 S N 2.208 117.930 115.700 0.036 0.000 2.571 237 S HA -0.113 4.334 4.470 -0.039 0.000 0.245 237 S C 1.660 176.382 174.600 0.203 0.000 0.976 237 S CA 0.836 59.125 58.200 0.148 0.000 0.954 237 S CB -1.070 62.219 63.200 0.149 0.000 0.756 237 S HN 0.751 nan 8.310 nan 0.000 0.535 238 I N -0.800 119.867 120.570 0.161 0.000 2.439 238 I HA 0.001 4.148 4.170 -0.039 0.000 0.251 238 I C 1.638 177.892 176.117 0.230 0.000 1.139 238 I CA 1.223 62.609 61.300 0.143 0.000 1.438 238 I CB -0.493 37.481 38.000 -0.044 0.000 1.085 238 I HN -0.061 nan 8.210 nan 0.000 0.427 239 D N 1.644 122.185 120.400 0.236 0.000 2.149 239 D HA -0.127 4.490 4.640 -0.039 0.000 0.198 239 D C 2.474 178.940 176.300 0.277 0.000 0.990 239 D CA 1.404 55.562 54.000 0.262 0.000 0.839 239 D CB -0.239 40.786 40.800 0.376 0.000 0.948 239 D HN 0.328 nan 8.370 nan 0.000 0.460 240 V N 0.598 120.716 119.914 0.339 0.000 2.307 240 V HA -0.179 3.918 4.120 -0.039 0.000 0.245 240 V C 2.180 178.471 176.094 0.328 0.000 1.045 240 V CA 1.206 63.720 62.300 0.357 0.000 1.024 240 V CB -0.492 31.534 31.823 0.338 0.000 0.651 240 V HN 0.388 nan 8.190 nan 0.000 0.449 241 W N 1.261 122.668 121.300 0.179 0.000 2.333 241 W HA -0.240 4.405 4.660 -0.024 0.000 0.316 241 W C 2.554 179.190 176.519 0.194 0.000 1.215 241 W CA 2.327 59.778 57.345 0.177 0.000 1.278 241 W CB -0.570 28.978 29.460 0.148 0.000 1.154 241 W HN 0.325 nan 8.180 nan 0.000 0.486 242 S N 0.969 116.931 115.700 0.437 0.000 2.370 242 S HA -0.200 4.247 4.470 -0.039 0.000 0.226 242 S C 2.120 176.810 174.600 0.149 0.000 1.033 242 S CA 1.940 60.343 58.200 0.338 0.000 1.011 242 S CB -0.922 62.436 63.200 0.263 0.000 0.852 242 S HN 0.387 nan 8.310 nan 0.000 0.457 243 A N 1.509 124.365 122.820 0.061 0.000 1.902 243 A HA 0.033 4.330 4.320 -0.039 0.000 0.217 243 A C 2.367 179.949 177.584 -0.003 0.000 1.181 243 A CA 1.789 53.782 52.037 -0.074 0.000 0.623 243 A CB -1.473 17.370 19.000 -0.261 0.000 0.818 243 A HN 0.530 nan 8.150 nan 0.000 0.443 244 G N -0.975 107.844 108.800 0.031 0.000 2.442 244 G HA2 -0.271 3.665 3.960 -0.039 0.000 0.219 244 G HA3 -0.271 3.665 3.960 -0.039 0.000 0.219 244 G C 1.545 176.379 174.900 -0.110 0.000 1.141 244 G CA 1.336 46.399 45.100 -0.062 0.000 0.763 244 G HN 0.537 nan 8.290 nan 0.000 0.554 245 C N -0.147 119.095 119.300 -0.098 0.000 2.440 245 C HA 0.035 4.471 4.460 -0.039 0.000 0.278 245 C C 3.048 178.113 174.990 0.125 0.000 1.295 245 C CA 0.598 59.613 59.018 -0.006 0.000 1.738 245 C CB -0.841 27.011 27.740 0.185 0.000 1.987 245 C HN 0.297 nan 8.230 nan 0.000 0.492 246 V N 1.032 121.032 119.914 0.144 0.000 2.343 246 V HA -0.189 3.907 4.120 -0.039 0.000 0.247 246 V C 2.381 178.512 176.094 0.063 0.000 1.051 246 V CA 1.873 64.237 62.300 0.106 0.000 1.036 246 V CB -0.816 30.998 31.823 -0.015 0.000 0.654 246 V HN 0.501 nan 8.190 nan 0.000 0.451 247 L N 1.299 122.537 121.223 0.025 0.000 1.989 247 L HA -0.136 4.181 4.340 -0.039 0.000 0.211 247 L C 2.494 179.360 176.870 -0.006 0.000 1.071 247 L CA 2.560 57.403 54.840 0.005 0.000 0.749 247 L CB -1.145 40.896 42.059 -0.029 0.000 0.890 247 L HN 0.216 nan 8.230 nan 0.000 0.431 248 A N -0.836 121.995 122.820 0.018 0.000 1.908 248 A HA -0.309 3.987 4.320 -0.039 0.000 0.218 248 A C 2.341 180.013 177.584 0.147 0.000 1.181 248 A CA 2.004 54.135 52.037 0.157 0.000 0.627 248 A CB -0.829 18.226 19.000 0.092 0.000 0.818 248 A HN 0.688 nan 8.150 nan 0.000 0.445 249 E N -0.214 120.027 120.200 0.068 0.000 2.106 249 E HA -0.122 4.205 4.350 -0.039 0.000 0.192 249 E C 1.886 178.535 176.600 0.082 0.000 0.984 249 E CA 0.938 57.380 56.400 0.070 0.000 0.806 249 E CB -0.212 29.559 29.700 0.119 0.000 0.750 249 E HN 0.640 nan 8.360 nan 0.000 0.458 250 L N 0.491 121.762 121.223 0.079 0.000 2.093 250 L HA -0.167 4.150 4.340 -0.039 0.000 0.208 250 L C 2.494 179.392 176.870 0.047 0.000 1.085 250 L CA 0.747 55.626 54.840 0.066 0.000 0.755 250 L CB -0.346 41.761 42.059 0.081 0.000 0.904 250 L HN 0.249 nan 8.230 nan 0.000 0.435 251 L N -0.624 120.622 121.223 0.039 0.000 2.027 251 L HA -0.194 4.123 4.340 -0.039 0.000 0.206 251 L C 2.398 179.357 176.870 0.148 0.000 1.074 251 L CA 1.173 56.026 54.840 0.023 0.000 0.745 251 L CB -0.400 41.549 42.059 -0.182 0.000 0.898 251 L HN 0.240 nan 8.230 nan 0.000 0.433 252 L N -0.814 120.535 121.223 0.211 0.000 2.240 252 L HA 0.081 4.398 4.340 -0.039 0.000 0.211 252 L C 1.705 178.618 176.870 0.072 0.000 1.106 252 L CA 0.843 55.773 54.840 0.149 0.000 0.793 252 L CB -0.491 41.605 42.059 0.061 0.000 0.927 252 L HN 0.507 nan 8.230 nan 0.000 0.446 253 G N -0.091 108.746 108.800 0.062 0.000 2.175 253 G HA2 -0.243 3.694 3.960 -0.039 0.000 0.244 253 G HA3 -0.243 3.694 3.960 -0.039 0.000 0.244 253 G C 0.137 175.053 174.900 0.027 0.000 0.982 253 G CA 0.373 45.502 45.100 0.049 0.000 0.641 253 G HN 0.505 nan 8.290 nan 0.000 0.527 254 Q N -1.244 118.560 119.800 0.008 0.000 2.575 254 Q HA 0.647 4.964 4.340 -0.039 0.000 0.290 254 Q C -3.394 172.567 176.000 -0.065 0.000 0.963 254 Q CA -2.146 53.644 55.803 -0.022 0.000 0.783 254 Q CB 1.555 30.264 28.738 -0.049 0.000 1.467 254 Q HN 0.091 nan 8.270 nan 0.000 0.402 255 P HA 0.068 nan 4.420 nan 0.000 0.266 255 P C -0.133 176.981 177.300 -0.309 0.000 1.195 255 P CA 0.074 63.038 63.100 -0.226 0.000 0.768 255 P CB 0.592 32.003 31.700 -0.481 0.000 0.838 256 I N 1.288 121.624 120.570 -0.389 0.000 2.852 256 I HA 0.055 4.202 4.170 -0.039 0.000 0.264 256 I C -0.120 175.639 176.117 -0.597 0.000 1.179 256 I CA 0.671 61.628 61.300 -0.573 0.000 1.480 256 I CB 0.271 37.791 38.000 -0.799 0.000 1.111 256 I HN 0.106 nan 8.210 nan 0.000 0.441 257 F N 3.028 122.868 119.950 -0.184 0.000 2.542 257 F HA 0.462 4.973 4.527 -0.025 0.000 0.323 257 F C -2.327 173.337 175.800 -0.226 0.000 1.411 257 F CA -3.364 54.557 58.000 -0.131 0.000 1.124 257 F CB -0.401 38.612 39.000 0.023 0.000 1.331 257 F HN -0.069 nan 8.300 nan 0.000 0.560 258 P HA 0.592 nan 4.420 nan 0.000 0.276 258 P C -0.025 177.252 177.300 -0.039 0.000 1.252 258 P CA -0.146 62.672 63.100 -0.470 0.000 0.802 258 P CB 2.225 33.616 31.700 -0.514 0.000 1.035 259 G N 0.541 109.431 108.800 0.149 0.000 2.341 259 G HA2 0.065 4.002 3.960 -0.039 0.000 0.300 259 G HA3 0.065 4.002 3.960 -0.039 0.000 0.300 259 G C -0.341 174.662 174.900 0.171 0.000 1.706 259 G CA -0.474 44.700 45.100 0.122 0.000 0.916 259 G HN 0.318 nan 8.290 nan 0.000 0.716 260 D N -0.128 120.333 120.400 0.102 0.000 2.347 260 D HA 0.109 4.726 4.640 -0.039 0.000 0.213 260 D C 1.653 177.973 176.300 0.032 0.000 0.985 260 D CA 1.501 55.541 54.000 0.067 0.000 0.879 260 D CB 0.605 41.434 40.800 0.049 0.000 0.919 260 D HN 0.666 nan 8.370 nan 0.000 0.526 261 S N -1.951 113.763 115.700 0.024 0.000 2.634 261 S HA 0.564 5.010 4.470 -0.039 0.000 0.296 261 S C 1.378 175.968 174.600 -0.017 0.000 1.104 261 S CA -0.327 57.873 58.200 0.000 0.000 0.920 261 S CB 1.888 65.085 63.200 -0.006 0.000 1.111 261 S HN -0.025 nan 8.310 nan 0.000 0.493 262 G N 0.942 109.716 108.800 -0.044 0.000 2.529 262 G HA2 -0.202 3.735 3.960 -0.039 0.000 0.219 262 G HA3 -0.202 3.735 3.960 -0.039 0.000 0.219 262 G C 1.234 176.066 174.900 -0.113 0.000 1.177 262 G CA 1.319 46.362 45.100 -0.093 0.000 0.773 262 G HN 0.760 nan 8.290 nan 0.000 0.573 263 V N 1.429 121.294 119.914 -0.081 0.000 2.252 263 V HA -0.220 3.877 4.120 -0.039 0.000 0.249 263 V C 2.604 178.663 176.094 -0.059 0.000 1.056 263 V CA 2.408 64.665 62.300 -0.071 0.000 1.022 263 V CB -0.531 31.273 31.823 -0.033 0.000 0.641 263 V HN 0.296 nan 8.190 nan 0.000 0.445 264 D N -0.714 119.667 120.400 -0.033 0.000 2.144 264 D HA -0.153 4.464 4.640 -0.039 0.000 0.200 264 D C 2.354 178.643 176.300 -0.018 0.000 0.978 264 D CA 1.086 55.075 54.000 -0.017 0.000 0.833 264 D CB -0.251 40.551 40.800 0.004 0.000 0.961 264 D HN 0.537 nan 8.370 nan 0.000 0.470 265 Q N -0.020 119.768 119.800 -0.019 0.000 2.061 265 Q HA -0.082 4.235 4.340 -0.039 0.000 0.204 265 Q C 2.445 178.387 176.000 -0.096 0.000 0.984 265 Q CA 0.819 56.612 55.803 -0.015 0.000 0.846 265 Q CB -0.135 28.600 28.738 -0.006 0.000 0.902 265 Q HN 0.291 nan 8.270 nan 0.000 0.421 266 L N -0.249 120.884 121.223 -0.151 0.000 2.083 266 L HA -0.189 4.128 4.340 -0.039 0.000 0.209 266 L C 2.306 179.102 176.870 -0.124 0.000 1.083 266 L CA 0.646 55.368 54.840 -0.196 0.000 0.752 266 L CB -0.335 41.565 42.059 -0.264 0.000 0.899 266 L HN 0.118 nan 8.230 nan 0.000 0.433 267 V N -0.515 119.350 119.914 -0.081 0.000 2.358 267 V HA -0.225 3.872 4.120 -0.039 0.000 0.246 267 V C 2.515 178.584 176.094 -0.043 0.000 1.047 267 V CA 1.522 63.792 62.300 -0.049 0.000 1.035 267 V CB -0.390 31.414 31.823 -0.033 0.000 0.658 267 V HN 0.422 nan 8.190 nan 0.000 0.452 268 E N -0.017 120.166 120.200 -0.028 0.000 2.118 268 E HA -0.193 4.134 4.350 -0.039 0.000 0.195 268 E C 2.101 178.703 176.600 0.004 0.000 0.992 268 E CA 1.451 57.875 56.400 0.040 0.000 0.804 268 E CB -0.313 29.472 29.700 0.142 0.000 0.741 268 E HN 0.584 nan 8.360 nan 0.000 0.458 269 I N 0.574 120.983 120.570 -0.269 0.000 2.163 269 I HA -0.244 3.903 4.170 -0.039 0.000 0.240 269 I C 2.470 178.498 176.117 -0.149 0.000 1.081 269 I CA 0.830 61.789 61.300 -0.567 0.000 1.353 269 I CB -0.295 37.352 38.000 -0.589 0.000 1.054 269 I HN 0.009 nan 8.210 nan 0.000 0.407 270 I N 0.727 121.281 120.570 -0.027 0.000 2.194 270 I HA -0.347 3.800 4.170 -0.039 0.000 0.246 270 I C 2.510 178.638 176.117 0.017 0.000 1.093 270 I CA 1.549 62.886 61.300 0.061 0.000 1.355 270 I CB -0.419 37.603 38.000 0.037 0.000 1.046 270 I HN 0.166 nan 8.210 nan 0.000 0.413 271 K N 0.040 120.426 120.400 -0.023 0.000 2.218 271 K HA -0.163 4.134 4.320 -0.039 0.000 0.205 271 K C 1.920 178.471 176.600 -0.080 0.000 1.046 271 K CA 1.302 57.557 56.287 -0.053 0.000 0.933 271 K CB 0.024 32.475 32.500 -0.081 0.000 0.728 271 K HN 0.249 nan 8.250 nan 0.000 0.454 272 V N 0.569 120.433 119.914 -0.083 0.000 2.581 272 V HA -0.067 4.030 4.120 -0.039 0.000 0.240 272 V C 1.817 177.756 176.094 -0.259 0.000 1.054 272 V CA 0.867 63.031 62.300 -0.226 0.000 1.076 272 V CB -0.015 31.652 31.823 -0.260 0.000 0.748 272 V HN 0.209 nan 8.190 nan 0.000 0.474 273 L N 0.346 121.500 121.223 -0.115 0.000 2.509 273 L HA 0.436 4.753 4.340 -0.039 0.000 0.222 273 L C 1.168 178.109 176.870 0.118 0.000 1.123 273 L CA 0.763 55.579 54.840 -0.040 0.000 0.856 273 L CB -0.906 41.033 42.059 -0.199 0.000 0.985 273 L HN 0.527 nan 8.230 nan 0.000 0.456 274 G N 0.649 109.511 108.800 0.105 0.000 2.787 274 G HA2 -0.224 3.713 3.960 -0.039 0.000 0.685 274 G HA3 -0.224 3.713 3.960 -0.039 0.000 0.685 274 G C -0.117 174.899 174.900 0.193 0.000 1.437 274 G CA -0.555 44.621 45.100 0.126 0.000 0.872 274 G HN 0.054 nan 8.290 nan 0.000 0.566 275 T N 3.782 118.394 114.554 0.097 0.000 2.934 275 T HA 0.412 4.739 4.350 -0.039 0.000 0.306 275 T C -1.466 173.204 174.700 -0.050 0.000 1.042 275 T CA 0.550 62.666 62.100 0.026 0.000 1.145 275 T CB 0.835 69.709 68.868 0.010 0.000 0.982 275 T HN 0.663 nan 8.240 nan 0.000 0.544 276 P HA 0.143 nan 4.420 nan 0.000 0.276 276 P C 0.413 177.575 177.300 -0.229 0.000 1.230 276 P CA -0.461 62.335 63.100 -0.507 0.000 0.776 276 P CB 0.247 31.379 31.700 -0.946 0.000 0.888 277 T N 0.512 114.988 114.554 -0.130 0.000 2.795 277 T HA 0.099 4.426 4.350 -0.039 0.000 0.314 277 T C 1.414 176.057 174.700 -0.095 0.000 1.069 277 T CA -0.271 61.789 62.100 -0.067 0.000 1.071 277 T CB 0.624 69.483 68.868 -0.016 0.000 0.988 277 T HN 0.307 nan 8.240 nan 0.000 0.543 278 R N 0.063 120.527 120.500 -0.059 0.000 2.115 278 R HA -0.074 4.243 4.340 -0.039 0.000 0.230 278 R C 2.464 178.721 176.300 -0.073 0.000 1.111 278 R CA 1.172 57.233 56.100 -0.066 0.000 0.976 278 R CB -0.173 30.109 30.300 -0.029 0.000 0.870 278 R HN 0.795 nan 8.270 nan 0.000 0.445 279 E N 0.896 121.068 120.200 -0.048 0.000 2.107 279 E HA -0.192 4.135 4.350 -0.039 0.000 0.191 279 E C 1.718 178.293 176.600 -0.042 0.000 0.982 279 E CA 1.169 57.548 56.400 -0.034 0.000 0.809 279 E CB 0.176 29.870 29.700 -0.009 0.000 0.756 279 E HN 0.373 nan 8.360 nan 0.000 0.459 280 Q N 0.194 119.965 119.800 -0.050 0.000 2.096 280 Q HA -0.137 4.180 4.340 -0.039 0.000 0.204 280 Q C 2.397 178.322 176.000 -0.125 0.000 0.982 280 Q CA 1.502 57.276 55.803 -0.048 0.000 0.850 280 Q CB -0.066 28.636 28.738 -0.060 0.000 0.901 280 Q HN 0.338 nan 8.270 nan 0.000 0.422 281 I N 0.040 120.480 120.570 -0.216 0.000 2.179 281 I HA -0.293 3.853 4.170 -0.039 0.000 0.242 281 I C 2.561 178.526 176.117 -0.253 0.000 1.088 281 I CA 1.048 62.149 61.300 -0.332 0.000 1.357 281 I CB -0.238 37.536 38.000 -0.376 0.000 1.051 281 I HN 0.146 nan 8.210 nan 0.000 0.409 282 R N 0.437 120.843 120.500 -0.157 0.000 2.148 282 R HA -0.199 4.118 4.340 -0.039 0.000 0.227 282 R C 2.058 178.313 176.300 -0.074 0.000 1.103 282 R CA 1.317 57.353 56.100 -0.107 0.000 0.983 282 R CB -0.005 30.255 30.300 -0.068 0.000 0.874 282 R HN 0.301 nan 8.270 nan 0.000 0.451 283 E N 0.052 120.217 120.200 -0.058 0.000 2.076 283 E HA -0.070 4.256 4.350 -0.039 0.000 0.190 283 E C 1.859 178.456 176.600 -0.006 0.000 0.979 283 E CA 1.090 57.480 56.400 -0.015 0.000 0.807 283 E CB 0.060 29.769 29.700 0.014 0.000 0.761 283 E HN 0.204 nan 8.360 nan 0.000 0.454 284 M N -0.474 119.109 119.600 -0.029 0.000 2.229 284 M HA -0.075 4.382 4.480 -0.039 0.000 0.264 284 M C 1.201 177.485 176.300 -0.027 0.000 1.063 284 M CA 0.972 56.269 55.300 -0.006 0.000 1.114 284 M CB -0.002 32.599 32.600 0.002 0.000 1.387 284 M HN 0.146 nan 8.290 nan 0.000 0.420 285 N N -1.777 116.866 118.700 -0.095 0.000 3.454 285 N HA -0.100 4.616 4.740 -0.039 0.000 0.234 285 N C -2.365 173.060 175.510 -0.141 0.000 0.266 285 N CA 1.281 54.281 53.050 -0.084 0.000 3.588 285 N CB -1.959 36.514 38.487 -0.023 0.000 1.255 285 N HN 0.115 nan 8.380 nan 0.000 0.258 294 P HA 0.295 nan 4.420 nan 0.000 0.272 294 P C -0.631 176.700 177.300 0.052 0.000 1.223 294 P CA -0.107 63.035 63.100 0.070 0.000 0.784 294 P CB 1.411 33.135 31.700 0.039 0.000 0.923 295 Q N 1.594 121.421 119.800 0.045 0.000 2.721 295 Q HA 0.455 4.772 4.340 -0.039 0.000 0.257 295 Q C -1.138 174.881 176.000 0.031 0.000 1.070 295 Q CA -0.054 55.773 55.803 0.039 0.000 0.910 295 Q CB -0.667 28.096 28.738 0.042 0.000 1.163 295 Q HN 0.428 nan 8.270 nan 0.000 0.501 296 I N 1.495 122.084 120.570 0.030 0.000 2.493 296 I HA 0.405 4.552 4.170 -0.039 0.000 0.298 296 I C -0.031 176.109 176.117 0.038 0.000 0.998 296 I CA -1.086 60.231 61.300 0.029 0.000 1.137 296 I CB 1.809 39.821 38.000 0.020 0.000 1.310 296 I HN 0.263 nan 8.210 nan 0.000 0.445 297 K N 3.947 124.368 120.400 0.036 0.000 2.154 297 K HA 0.574 4.871 4.320 -0.039 0.000 0.264 297 K C -0.242 176.382 176.600 0.041 0.000 1.008 297 K CA -0.386 55.925 56.287 0.040 0.000 0.937 297 K CB 1.132 33.651 32.500 0.033 0.000 1.002 297 K HN 0.672 nan 8.250 nan 0.000 0.469 298 A N 3.403 126.246 122.820 0.038 0.000 2.520 298 A HA -0.014 4.283 4.320 -0.039 0.000 0.245 298 A C -0.461 177.123 177.584 -0.001 0.000 1.072 298 A CA 0.081 52.126 52.037 0.013 0.000 0.761 298 A CB -0.185 18.826 19.000 0.018 0.000 1.004 298 A HN 0.824 nan 8.150 nan 0.000 0.499 299 H N 4.642 123.622 119.070 -0.149 0.000 2.955 299 H HA 0.142 4.672 4.556 -0.044 0.000 0.290 299 H C -2.012 173.194 175.328 -0.204 0.000 1.047 299 H CA -1.258 54.690 56.048 -0.167 0.000 1.484 299 H CB 0.637 30.277 29.762 -0.203 0.000 1.501 299 H HN 0.468 nan 8.280 nan 0.000 0.521 300 P HA -0.133 nan 4.420 nan 0.000 0.262 300 P C 0.380 177.646 177.300 -0.056 0.000 1.199 300 P CA 0.211 63.230 63.100 -0.135 0.000 0.763 300 P CB 0.297 31.922 31.700 -0.125 0.000 0.790 301 W N 2.521 123.825 121.300 0.006 0.000 2.341 301 W HA -0.182 4.447 4.660 -0.052 0.000 0.283 301 W C 2.254 178.840 176.519 0.112 0.000 1.215 301 W CA 1.632 59.018 57.345 0.068 0.000 1.211 301 W CB -1.063 28.453 29.460 0.094 0.000 1.131 301 W HN 0.312 nan 8.180 nan 0.000 0.552 302 T N -0.285 114.435 114.554 0.277 0.000 2.720 302 T HA -0.268 4.059 4.350 -0.039 0.000 0.268 302 T C 1.609 176.400 174.700 0.152 0.000 1.037 302 T CA 1.634 63.852 62.100 0.198 0.000 1.144 302 T CB -0.279 68.653 68.868 0.105 0.000 0.864 302 T HN 0.118 nan 8.240 nan 0.000 0.444 303 K N 0.684 121.109 120.400 0.041 0.000 2.288 303 K HA 0.018 4.315 4.320 -0.039 0.000 0.201 303 K C 2.028 178.678 176.600 0.082 0.000 1.048 303 K CA 0.335 56.621 56.287 -0.001 0.000 0.956 303 K CB -0.152 32.214 32.500 -0.223 0.000 0.746 303 K HN 0.120 nan 8.250 nan 0.000 0.461 304 V N 0.984 120.927 119.914 0.050 0.000 2.392 304 V HA -0.164 3.933 4.120 -0.039 0.000 0.249 304 V C 0.840 176.723 176.094 -0.352 0.000 1.059 304 V CA 1.386 63.572 62.300 -0.191 0.000 1.051 304 V CB -0.424 31.134 31.823 -0.442 0.000 0.658 304 V HN 0.093 nan 8.190 nan 0.000 0.455 305 F N -0.666 119.332 119.950 0.080 0.000 2.497 305 F HA 0.584 5.118 4.527 0.012 0.000 0.331 305 F C 0.883 176.701 175.800 0.030 0.000 1.060 305 F CA -1.539 56.487 58.000 0.044 0.000 0.989 305 F CB 0.638 39.660 39.000 0.038 0.000 1.245 305 F HN -0.044 nan 8.300 nan 0.000 0.486 306 R N 0.753 121.388 120.500 0.225 0.000 2.827 306 R HA 0.192 4.509 4.340 -0.039 0.000 0.269 306 R C -2.267 174.101 176.300 0.114 0.000 1.048 306 R CA -1.008 55.168 56.100 0.126 0.000 1.173 306 R CB -0.592 29.764 30.300 0.093 0.000 1.070 306 R HN 0.280 nan 8.270 nan 0.000 0.498 307 P HA 0.020 nan 4.420 nan 0.000 0.231 307 P C 0.349 177.678 177.300 0.047 0.000 1.168 307 P CA 0.792 63.929 63.100 0.063 0.000 0.779 307 P CB 0.282 32.010 31.700 0.046 0.000 0.844 308 R N -0.612 119.912 120.500 0.040 0.000 2.335 308 R HA 0.156 4.473 4.340 -0.039 0.000 0.223 308 R C 0.083 176.390 176.300 0.013 0.000 0.940 308 R CA 0.129 56.244 56.100 0.025 0.000 1.086 308 R CB -0.561 29.752 30.300 0.022 0.000 1.073 308 R HN 0.075 nan 8.270 nan 0.000 0.504 309 T N 3.319 117.880 114.554 0.012 0.000 2.817 309 T HA 0.097 4.424 4.350 -0.039 0.000 0.295 309 T C -2.251 172.411 174.700 -0.064 0.000 0.958 309 T CA -1.027 61.046 62.100 -0.046 0.000 1.157 309 T CB 0.863 69.681 68.868 -0.082 0.000 0.898 309 T HN -0.039 nan 8.240 nan 0.000 0.536 310 P HA 0.103 nan 4.420 nan 0.000 0.262 310 P C -1.901 175.351 177.300 -0.079 0.000 1.182 310 P CA -1.213 61.871 63.100 -0.027 0.000 0.761 310 P CB 0.176 31.913 31.700 0.063 0.000 0.795 311 P HA -0.174 nan 4.420 nan 0.000 0.218 311 P C 0.973 178.230 177.300 -0.072 0.000 1.148 311 P CA 1.430 64.499 63.100 -0.051 0.000 0.822 311 P CB 0.094 31.783 31.700 -0.017 0.000 0.784 312 E N -0.216 119.972 120.200 -0.020 0.000 2.150 312 E HA -0.095 4.232 4.350 -0.039 0.000 0.193 312 E C 2.115 178.613 176.600 -0.170 0.000 0.985 312 E CA 1.255 57.679 56.400 0.040 0.000 0.814 312 E CB -1.130 28.662 29.700 0.153 0.000 0.752 312 E HN 0.146 nan 8.360 nan 0.000 0.466 313 A N 0.979 123.545 122.820 -0.423 0.000 1.883 313 A HA -0.206 4.091 4.320 -0.039 0.000 0.217 313 A C 2.253 179.367 177.584 -0.782 0.000 1.186 313 A CA 1.503 52.897 52.037 -1.071 0.000 0.624 313 A CB -0.742 17.670 19.000 -0.981 0.000 0.822 313 A HN 0.212 nan 8.150 nan 0.000 0.444 314 I N -0.341 119.898 120.570 -0.551 0.000 2.202 314 I HA -0.242 3.905 4.170 -0.039 0.000 0.242 314 I C 2.986 178.834 176.117 -0.449 0.000 1.091 314 I CA 0.981 62.007 61.300 -0.457 0.000 1.368 314 I CB -0.459 37.440 38.000 -0.168 0.000 1.058 314 I HN 0.346 nan 8.210 nan 0.000 0.410 315 A N 1.008 123.648 122.820 -0.300 0.000 1.892 315 A HA -0.252 4.045 4.320 -0.039 0.000 0.218 315 A C 2.289 179.665 177.584 -0.346 0.000 1.188 315 A CA 1.841 53.742 52.037 -0.227 0.000 0.631 315 A CB -0.930 18.053 19.000 -0.027 0.000 0.822 315 A HN 0.399 nan 8.150 nan 0.000 0.447 316 L N -0.100 120.798 121.223 -0.542 0.000 2.012 316 L HA -0.204 4.113 4.340 -0.039 0.000 0.210 316 L C 2.520 179.047 176.870 -0.572 0.000 1.073 316 L CA 2.250 56.603 54.840 -0.812 0.000 0.748 316 L CB -1.063 40.389 42.059 -1.011 0.000 0.891 316 L HN 0.485 nan 8.230 nan 0.000 0.431 317 C N -0.457 118.474 119.300 -0.614 0.000 2.413 317 C HA -0.189 4.248 4.460 -0.039 0.000 0.276 317 C C 3.225 177.745 174.990 -0.784 0.000 1.236 317 C CA 1.351 59.992 59.018 -0.628 0.000 1.735 317 C CB -1.356 25.968 27.740 -0.695 0.000 2.031 317 C HN 0.830 nan 8.230 nan 0.000 0.474 318 S N 0.563 115.621 115.700 -1.070 0.000 2.440 318 S HA -0.139 4.308 4.470 -0.039 0.000 0.238 318 S C 1.719 176.119 174.600 -0.333 0.000 1.010 318 S CA 1.190 58.816 58.200 -0.956 0.000 0.972 318 S CB -0.350 62.277 63.200 -0.955 0.000 0.774 318 S HN 0.572 nan 8.310 nan 0.000 0.501 319 R N 0.428 120.756 120.500 -0.286 0.000 2.290 319 R HA 0.418 4.735 4.340 -0.039 0.000 0.197 319 R C 1.898 178.150 176.300 -0.079 0.000 0.913 319 R CA 0.250 56.273 56.100 -0.128 0.000 1.040 319 R CB -0.659 29.576 30.300 -0.109 0.000 0.992 319 R HN 0.470 nan 8.270 nan 0.000 0.500 320 L N -0.020 121.127 121.223 -0.127 0.000 2.221 320 L HA 0.142 4.459 4.340 -0.039 0.000 0.202 320 L C 0.997 177.858 176.870 -0.014 0.000 1.074 320 L CA 0.559 55.377 54.840 -0.036 0.000 0.795 320 L CB -0.053 41.985 42.059 -0.035 0.000 0.960 320 L HN -0.061 nan 8.230 nan 0.000 0.458 321 L N 1.631 122.780 121.223 -0.124 0.000 2.536 321 L HA 0.198 4.515 4.340 -0.039 0.000 0.242 321 L C -0.270 176.681 176.870 0.134 0.000 1.280 321 L CA -0.084 54.625 54.840 -0.218 0.000 1.221 321 L CB -0.198 41.716 42.059 -0.241 0.000 1.449 321 L HN 0.150 nan 8.230 nan 0.000 0.405 322 E N -0.079 120.294 120.200 0.289 0.000 2.195 322 E HA 0.151 4.478 4.350 -0.039 0.000 0.271 322 E C 0.139 176.944 176.600 0.343 0.000 0.923 322 E CA -0.621 55.932 56.400 0.256 0.000 0.790 322 E CB 1.740 31.560 29.700 0.200 0.000 1.155 322 E HN 0.240 nan 8.360 nan 0.000 0.402 323 Y N 1.313 121.800 120.300 0.312 0.000 2.053 323 Y HA -0.179 4.351 4.550 -0.034 0.000 0.277 323 Y C 1.431 177.405 175.900 0.122 0.000 1.159 323 Y CA 1.002 59.209 58.100 0.177 0.000 1.125 323 Y CB 0.011 38.542 38.460 0.118 0.000 0.969 323 Y HN 0.265 nan 8.280 nan 0.000 0.492 324 T N 2.939 117.669 114.554 0.293 0.000 2.769 324 T HA 0.022 4.349 4.350 -0.039 0.000 0.293 324 T C -1.813 172.988 174.700 0.168 0.000 0.931 324 T CA -1.038 61.172 62.100 0.182 0.000 1.139 324 T CB 0.955 69.909 68.868 0.144 0.000 0.881 324 T HN 0.087 nan 8.240 nan 0.000 0.532 325 P HA -0.103 nan 4.420 nan 0.000 0.218 325 P C 1.776 179.151 177.300 0.125 0.000 1.148 325 P CA 0.922 64.107 63.100 0.142 0.000 0.822 325 P CB -0.088 31.682 31.700 0.116 0.000 0.784 326 T N -3.762 110.851 114.554 0.099 0.000 3.055 326 T HA 0.130 4.457 4.350 -0.039 0.000 0.265 326 T C 1.747 176.498 174.700 0.084 0.000 1.111 326 T CA 0.780 62.928 62.100 0.081 0.000 1.118 326 T CB -0.825 68.079 68.868 0.061 0.000 0.909 326 T HN -0.012 nan 8.240 nan 0.000 0.501 327 A N 1.256 124.136 122.820 0.101 0.000 2.169 327 A HA 0.256 4.553 4.320 -0.039 0.000 0.212 327 A C 1.401 179.044 177.584 0.098 0.000 1.153 327 A CA -0.285 51.810 52.037 0.097 0.000 0.756 327 A CB -0.331 18.735 19.000 0.110 0.000 0.813 327 A HN 0.496 nan 8.150 nan 0.000 0.471 328 R N -0.183 120.389 120.500 0.120 0.000 2.594 328 R HA 0.383 4.700 4.340 -0.039 0.000 0.272 328 R C -0.413 175.937 176.300 0.083 0.000 1.074 328 R CA -0.412 55.759 56.100 0.119 0.000 1.105 328 R CB 0.384 30.790 30.300 0.176 0.000 1.008 328 R HN 0.331 nan 8.270 nan 0.000 0.472 329 L N 1.618 122.869 121.223 0.047 0.000 2.499 329 L HA 0.004 4.320 4.340 -0.039 0.000 0.281 329 L C 1.244 178.141 176.870 0.045 0.000 1.234 329 L CA 0.153 55.002 54.840 0.016 0.000 0.839 329 L CB 0.129 42.154 42.059 -0.057 0.000 1.104 329 L HN 0.768 nan 8.230 nan 0.000 0.500 330 T N -1.032 113.547 114.554 0.042 0.000 2.828 330 T HA 0.195 4.522 4.350 -0.039 0.000 0.290 330 T C -1.834 172.889 174.700 0.038 0.000 1.019 330 T CA -1.628 60.521 62.100 0.082 0.000 1.031 330 T CB 1.155 70.067 68.868 0.074 0.000 1.001 330 T HN 0.365 nan 8.240 nan 0.000 0.531 331 P HA -0.066 nan 4.420 nan 0.000 0.216 331 P C 1.627 178.914 177.300 -0.022 0.000 1.153 331 P CA 0.421 63.583 63.100 0.104 0.000 0.858 331 P CB -0.040 31.763 31.700 0.171 0.000 0.789 332 L N -0.034 121.197 121.223 0.014 0.000 2.056 332 L HA -0.149 4.168 4.340 -0.039 0.000 0.207 332 L C 2.154 179.006 176.870 -0.031 0.000 1.078 332 L CA 1.882 56.719 54.840 -0.004 0.000 0.749 332 L CB -1.209 40.850 42.059 -0.000 0.000 0.901 332 L HN -0.058 nan 8.230 nan 0.000 0.433 333 E N -0.782 119.401 120.200 -0.028 0.000 2.118 333 E HA -0.240 4.087 4.350 -0.039 0.000 0.195 333 E C 2.150 178.735 176.600 -0.024 0.000 0.992 333 E CA 1.120 57.511 56.400 -0.016 0.000 0.804 333 E CB -0.303 29.394 29.700 -0.005 0.000 0.741 333 E HN 0.615 nan 8.360 nan 0.000 0.458 334 A N 0.779 123.494 122.820 -0.175 0.000 1.898 334 A HA -0.173 4.124 4.320 -0.039 0.000 0.216 334 A C 2.397 179.959 177.584 -0.036 0.000 1.181 334 A CA 1.025 52.863 52.037 -0.333 0.000 0.620 334 A CB -0.821 17.425 19.000 -1.258 0.000 0.819 334 A HN 0.369 nan 8.150 nan 0.000 0.442 335 C N -0.856 118.381 119.300 -0.105 0.000 2.403 335 C HA -0.017 4.420 4.460 -0.039 0.000 0.279 335 C C 2.975 178.157 174.990 0.320 0.000 1.269 335 C CA 0.989 60.003 59.018 -0.007 0.000 1.774 335 C CB -1.299 26.385 27.740 -0.094 0.000 1.993 335 C HN 0.675 nan 8.230 nan 0.000 0.496 336 A N -1.614 121.338 122.820 0.220 0.000 2.251 336 A HA 0.067 4.364 4.320 -0.039 0.000 0.209 336 A C 0.867 178.589 177.584 0.229 0.000 1.187 336 A CA 0.100 52.255 52.037 0.197 0.000 0.823 336 A CB -0.703 18.339 19.000 0.070 0.000 0.846 336 A HN 0.784 nan 8.150 nan 0.000 0.486 337 H N 0.684 119.897 119.070 0.239 0.000 2.771 337 H HA 0.097 4.628 4.556 -0.041 0.000 0.364 337 H C 1.679 177.091 175.328 0.140 0.000 1.133 337 H CA 0.897 57.033 56.048 0.146 0.000 1.423 337 H CB 1.169 30.994 29.762 0.105 0.000 1.425 337 H HN 0.370 nan 8.280 nan 0.000 0.606 338 S N 3.889 119.427 115.700 -0.271 0.000 2.423 338 S HA -0.192 4.255 4.470 -0.039 0.000 0.231 338 S C 2.049 176.679 174.600 0.051 0.000 1.014 338 S CA 0.730 58.874 58.200 -0.093 0.000 0.965 338 S CB -0.533 62.557 63.200 -0.184 0.000 0.785 338 S HN 0.642 nan 8.310 nan 0.000 0.495 339 F N 2.300 122.260 119.950 0.017 0.000 2.184 339 F HA -0.059 4.424 4.527 -0.074 0.000 0.301 339 F C 1.055 176.672 175.800 -0.306 0.000 1.076 339 F CA 0.919 58.784 58.000 -0.226 0.000 1.295 339 F CB -0.569 38.152 39.000 -0.464 0.000 1.026 339 F HN 0.245 nan 8.300 nan 0.000 0.494 340 F N -0.020 119.953 119.950 0.038 0.000 2.732 340 F HA 0.098 4.611 4.527 -0.024 0.000 0.303 340 F C 1.788 177.534 175.800 -0.090 0.000 1.110 340 F CA -0.167 57.776 58.000 -0.095 0.000 1.355 340 F CB -0.870 38.211 39.000 0.135 0.000 1.081 340 F HN -0.125 nan 8.300 nan 0.000 0.565 341 D N 0.751 121.176 120.400 0.042 0.000 2.123 341 D HA -0.241 4.376 4.640 -0.039 0.000 0.196 341 D C 2.180 178.475 176.300 -0.008 0.000 0.992 341 D CA 1.325 55.340 54.000 0.024 0.000 0.833 341 D CB -0.268 40.529 40.800 -0.005 0.000 0.954 341 D HN 0.446 nan 8.370 nan 0.000 0.455 342 E N 0.428 120.587 120.200 -0.069 0.000 2.219 342 E HA -0.171 4.156 4.350 -0.039 0.000 0.198 342 E C 2.028 178.593 176.600 -0.059 0.000 0.998 342 E CA 0.619 56.970 56.400 -0.082 0.000 0.818 342 E CB -0.119 29.496 29.700 -0.142 0.000 0.741 342 E HN 0.282 nan 8.360 nan 0.000 0.477 343 L N -0.057 121.133 121.223 -0.056 0.000 2.217 343 L HA -0.051 4.266 4.340 -0.039 0.000 0.211 343 L C 2.414 179.365 176.870 0.134 0.000 1.107 343 L CA 0.796 55.602 54.840 -0.057 0.000 0.783 343 L CB -0.235 41.696 42.059 -0.212 0.000 0.919 343 L HN 0.065 nan 8.230 nan 0.000 0.442 344 R N -0.366 120.229 120.500 0.158 0.000 2.313 344 R HA 0.004 4.321 4.340 -0.039 0.000 0.199 344 R C 0.315 176.734 176.300 0.198 0.000 0.958 344 R CA -0.109 56.116 56.100 0.209 0.000 1.047 344 R CB -0.107 30.247 30.300 0.090 0.000 0.955 344 R HN 0.205 nan 8.270 nan 0.000 0.481 345 D N 1.333 121.795 120.400 0.104 0.000 2.348 345 D HA 0.026 4.643 4.640 -0.039 0.000 0.253 345 D C -1.504 174.744 176.300 -0.087 0.000 1.161 345 D CA -1.978 52.030 54.000 0.013 0.000 0.876 345 D CB 1.604 42.385 40.800 -0.033 0.000 1.160 345 D HN -0.065 nan 8.370 nan 0.000 0.459 346 P HA -0.098 nan 4.420 nan 0.000 0.219 346 P C 0.451 177.566 177.300 -0.308 0.000 1.146 346 P CA 0.843 63.541 63.100 -0.669 0.000 0.808 346 P CB 0.373 31.750 31.700 -0.539 0.000 0.779 347 N N -0.587 118.008 118.700 -0.175 0.000 2.270 347 N HA 0.033 4.750 4.740 -0.039 0.000 0.198 347 N C 0.305 175.762 175.510 -0.088 0.000 1.117 347 N CA -0.096 52.885 53.050 -0.114 0.000 0.845 347 N CB 0.374 38.807 38.487 -0.089 0.000 0.980 347 N HN 0.061 nan 8.380 nan 0.000 0.486 348 V N 1.573 121.437 119.914 -0.082 0.000 2.655 348 V HA 0.044 4.141 4.120 -0.039 0.000 0.300 348 V C 0.007 176.058 176.094 -0.072 0.000 1.044 348 V CA 0.384 62.639 62.300 -0.076 0.000 1.095 348 V CB 0.527 32.310 31.823 -0.067 0.000 0.952 348 V HN 0.051 nan 8.190 nan 0.000 0.485 349 K N 5.407 125.757 120.400 -0.084 0.000 2.482 349 K HA 0.524 4.821 4.320 -0.039 0.000 0.257 349 K C -1.130 175.410 176.600 -0.101 0.000 0.969 349 K CA -0.824 55.418 56.287 -0.074 0.000 0.842 349 K CB 2.231 34.697 32.500 -0.056 0.000 1.359 349 K HN 0.565 nan 8.250 nan 0.000 0.441 350 L N 2.291 123.466 121.223 -0.080 0.000 2.417 350 L HA 0.140 4.457 4.340 -0.039 0.000 0.268 350 L C -1.420 175.413 176.870 -0.061 0.000 1.158 350 L CA -1.619 53.166 54.840 -0.091 0.000 0.819 350 L CB 0.294 42.343 42.059 -0.017 0.000 1.112 350 L HN 0.345 nan 8.230 nan 0.000 0.458 351 P HA -0.180 nan 4.420 nan 0.000 0.217 351 P C 0.710 178.035 177.300 0.043 0.000 1.148 351 P CA 1.178 64.278 63.100 0.000 0.000 0.834 351 P CB -0.042 31.693 31.700 0.057 0.000 0.783 352 N N -1.257 117.482 118.700 0.065 0.000 2.515 352 N HA 0.035 4.752 4.740 -0.039 0.000 0.191 352 N C 1.252 176.778 175.510 0.027 0.000 1.182 352 N CA 0.952 54.034 53.050 0.053 0.000 0.879 352 N CB -1.164 37.363 38.487 0.066 0.000 0.984 352 N HN 0.196 nan 8.380 nan 0.000 0.453 353 G N -0.404 108.402 108.800 0.011 0.000 2.179 353 G HA2 -0.341 3.596 3.960 -0.039 0.000 0.260 353 G HA3 -0.341 3.596 3.960 -0.039 0.000 0.260 353 G C 0.149 175.047 174.900 -0.003 0.000 0.977 353 G CA 0.153 45.252 45.100 -0.001 0.000 0.641 353 G HN 0.493 nan 8.290 nan 0.000 0.533 354 R N 0.834 121.336 120.500 0.004 0.000 2.679 354 R HA 0.339 4.656 4.340 -0.039 0.000 0.269 354 R C -0.044 176.250 176.300 -0.011 0.000 1.076 354 R CA -0.460 55.641 56.100 0.002 0.000 1.160 354 R CB 0.357 30.664 30.300 0.012 0.000 1.054 354 R HN 0.247 nan 8.270 nan 0.000 0.507 355 D N 1.376 121.770 120.400 -0.011 0.000 2.382 355 D HA -0.016 4.601 4.640 -0.039 0.000 0.240 355 D C 0.283 176.567 176.300 -0.027 0.000 1.146 355 D CA 0.369 54.358 54.000 -0.017 0.000 0.897 355 D CB 0.723 41.519 40.800 -0.007 0.000 1.197 355 D HN 0.502 nan 8.370 nan 0.000 0.432 356 T N -0.430 114.098 114.554 -0.044 0.000 2.856 356 T HA 0.164 4.491 4.350 -0.039 0.000 0.329 356 T C -1.921 172.736 174.700 -0.071 0.000 1.094 356 T CA -1.118 60.940 62.100 -0.070 0.000 1.112 356 T CB 0.392 69.195 68.868 -0.108 0.000 1.009 356 T HN 0.213 nan 8.240 nan 0.000 0.550 357 P HA 0.379 nan 4.420 nan 0.000 0.289 357 P C -0.439 176.771 177.300 -0.150 0.000 1.299 357 P CA -0.725 62.326 63.100 -0.082 0.000 0.766 357 P CB 0.186 31.854 31.700 -0.053 0.000 1.226 358 A N 0.458 123.190 122.820 -0.147 0.000 2.561 358 A HA 0.113 4.409 4.320 -0.039 0.000 0.251 358 A C 0.909 178.312 177.584 -0.302 0.000 1.062 358 A CA 0.395 52.310 52.037 -0.203 0.000 0.761 358 A CB -1.219 17.678 19.000 -0.172 0.000 0.986 358 A HN 0.532 nan 8.150 nan 0.000 0.510 359 L N 1.319 122.230 121.223 -0.520 0.000 3.039 359 L HA 0.280 4.596 4.340 -0.039 0.000 0.269 359 L C 0.430 176.970 176.870 -0.550 0.000 1.169 359 L CA 0.346 54.796 54.840 -0.649 0.000 0.986 359 L CB 0.288 41.638 42.059 -1.182 0.000 1.377 359 L HN 0.840 nan 8.230 nan 0.000 0.575 360 F N -0.839 119.075 119.950 -0.060 0.000 2.871 360 F HA 0.145 4.648 4.527 -0.040 0.000 0.344 360 F C 1.071 176.891 175.800 0.034 0.000 1.078 360 F CA -0.685 57.365 58.000 0.083 0.000 1.149 360 F CB 0.427 39.481 39.000 0.091 0.000 1.087 360 F HN 0.074 nan 8.300 nan 0.000 0.557 361 N N 1.735 120.414 118.700 -0.035 0.000 3.105 361 N HA -0.062 4.655 4.740 -0.039 0.000 0.309 361 N C -0.503 174.955 175.510 -0.086 0.000 1.291 361 N CA 0.048 53.075 53.050 -0.038 0.000 1.153 361 N CB -1.350 37.075 38.487 -0.104 0.000 1.447 361 N HN 0.062 nan 8.380 nan 0.000 0.555 362 F N 0.797 120.791 119.950 0.074 0.000 2.553 362 F HA 0.088 4.590 4.527 -0.041 0.000 0.356 362 F C 1.859 177.692 175.800 0.055 0.000 1.142 362 F CA -0.108 57.935 58.000 0.072 0.000 1.322 362 F CB 0.390 39.444 39.000 0.090 0.000 1.126 362 F HN 0.110 nan 8.300 nan 0.000 0.599 363 T N -2.068 112.640 114.554 0.257 0.000 2.948 363 T HA 0.262 4.589 4.350 -0.039 0.000 0.285 363 T C 0.948 175.754 174.700 0.175 0.000 1.019 363 T CA -0.636 61.574 62.100 0.182 0.000 1.013 363 T CB 1.427 70.395 68.868 0.167 0.000 1.117 363 T HN 0.542 nan 8.240 nan 0.000 0.533 364 T N 0.618 115.241 114.554 0.115 0.000 2.746 364 T HA -0.146 4.181 4.350 -0.039 0.000 0.267 364 T C 1.945 176.679 174.700 0.056 0.000 1.039 364 T CA 1.810 63.954 62.100 0.073 0.000 1.142 364 T CB -0.446 68.452 68.868 0.050 0.000 0.866 364 T HN 0.717 nan 8.240 nan 0.000 0.444 365 Q N 1.505 121.344 119.800 0.065 0.000 2.030 365 Q HA -0.134 4.183 4.340 -0.039 0.000 0.204 365 Q C 2.119 178.119 176.000 0.001 0.000 0.986 365 Q CA 2.000 57.794 55.803 -0.015 0.000 0.843 365 Q CB -0.448 28.302 28.738 0.020 0.000 0.904 365 Q HN 0.633 nan 8.270 nan 0.000 0.420 366 E N -0.867 119.435 120.200 0.171 0.000 2.153 366 E HA -0.143 4.184 4.350 -0.039 0.000 0.194 366 E C 1.536 178.240 176.600 0.173 0.000 0.988 366 E CA 1.057 57.606 56.400 0.249 0.000 0.811 366 E CB -0.046 29.912 29.700 0.430 0.000 0.746 366 E HN 0.432 nan 8.360 nan 0.000 0.466 367 L N 0.366 121.662 121.223 0.121 0.000 2.567 367 L HA 0.018 4.335 4.340 -0.039 0.000 0.225 367 L C 2.289 179.156 176.870 -0.004 0.000 1.119 367 L CA 0.400 55.257 54.840 0.027 0.000 0.871 367 L CB 0.058 42.111 42.059 -0.009 0.000 1.036 367 L HN 0.124 nan 8.230 nan 0.000 0.459 368 S N -0.794 114.902 115.700 -0.008 0.000 2.440 368 S HA -0.195 4.252 4.470 -0.039 0.000 0.238 368 S C 2.111 176.694 174.600 -0.027 0.000 1.010 368 S CA 1.223 59.406 58.200 -0.028 0.000 0.972 368 S CB -0.466 62.699 63.200 -0.058 0.000 0.774 368 S HN 0.529 nan 8.310 nan 0.000 0.501 369 S N 1.050 116.739 115.700 -0.019 0.000 2.515 369 S HA 0.087 4.534 4.470 -0.039 0.000 0.231 369 S C 0.683 175.277 174.600 -0.010 0.000 0.987 369 S CA 0.482 58.676 58.200 -0.009 0.000 0.936 369 S CB -0.440 62.767 63.200 0.012 0.000 0.766 369 S HN 0.573 nan 8.310 nan 0.000 0.528 370 N N 0.277 118.966 118.700 -0.019 0.000 3.286 370 N HA 0.204 4.921 4.740 -0.039 0.000 0.169 370 N C -2.922 172.563 175.510 -0.042 0.000 1.375 370 N CA -0.789 52.246 53.050 -0.026 0.000 1.093 370 N CB 0.417 38.890 38.487 -0.022 0.000 1.659 370 N HN -0.068 nan 8.380 nan 0.000 0.629 371 P HA -0.059 nan 4.420 nan 0.000 0.217 371 P C -1.418 175.847 177.300 -0.057 0.000 1.151 371 P CA 1.183 64.257 63.100 -0.044 0.000 0.849 371 P CB -0.379 31.305 31.700 -0.027 0.000 0.787 372 P HA -0.123 nan 4.420 nan 0.000 0.222 372 P C 1.291 178.550 177.300 -0.067 0.000 1.142 372 P CA 1.036 64.106 63.100 -0.050 0.000 0.788 372 P CB -0.593 31.085 31.700 -0.037 0.000 0.767 373 L N -1.360 119.812 121.223 -0.084 0.000 2.362 373 L HA -0.112 4.205 4.340 -0.039 0.000 0.219 373 L C 2.346 179.121 176.870 -0.157 0.000 1.134 373 L CA 0.864 55.641 54.840 -0.107 0.000 0.807 373 L CB -0.961 41.031 42.059 -0.112 0.000 0.927 373 L HN -0.017 nan 8.230 nan 0.000 0.447 374 A N 0.433 123.151 122.820 -0.171 0.000 2.042 374 A HA -0.274 4.023 4.320 -0.039 0.000 0.222 374 A C 2.411 179.915 177.584 -0.133 0.000 1.167 374 A CA 2.406 54.331 52.037 -0.187 0.000 0.649 374 A CB -0.858 18.066 19.000 -0.128 0.000 0.809 374 A HN 0.546 nan 8.150 nan 0.000 0.457 375 T N -2.788 111.707 114.554 -0.099 0.000 3.023 375 T HA 0.119 4.446 4.350 -0.039 0.000 0.266 375 T C 1.679 176.329 174.700 -0.083 0.000 1.093 375 T CA 1.153 63.204 62.100 -0.083 0.000 1.129 375 T CB -0.363 68.468 68.868 -0.062 0.000 0.899 375 T HN 0.369 nan 8.240 nan 0.000 0.491 376 I N 0.260 120.782 120.570 -0.080 0.000 2.494 376 I HA 0.135 4.282 4.170 -0.039 0.000 0.250 376 I C 2.364 178.449 176.117 -0.053 0.000 1.112 376 I CA 0.670 61.936 61.300 -0.056 0.000 1.438 376 I CB -0.125 37.856 38.000 -0.030 0.000 1.111 376 I HN 0.162 nan 8.210 nan 0.000 0.431 377 L N 0.608 121.776 121.223 -0.092 0.000 2.156 377 L HA 0.005 4.322 4.340 -0.039 0.000 0.208 377 L C 0.813 177.704 176.870 0.036 0.000 1.095 377 L CA 0.835 55.650 54.840 -0.042 0.000 0.770 377 L CB -0.009 41.800 42.059 -0.416 0.000 0.914 377 L HN 0.125 nan 8.230 nan 0.000 0.439 378 I N 1.939 122.450 120.570 -0.100 0.000 2.310 378 I HA 0.212 4.359 4.170 -0.039 0.000 0.287 378 I C -2.070 173.839 176.117 -0.346 0.000 1.073 378 I CA -1.873 59.314 61.300 -0.189 0.000 1.216 378 I CB 0.712 38.683 38.000 -0.049 0.000 1.415 378 I HN -0.110 nan 8.210 nan 0.000 0.480 379 P HA 0.243 nan 4.420 nan 0.000 0.274 379 P C -2.172 174.877 177.300 -0.419 0.000 1.246 379 P CA -1.399 61.419 63.100 -0.469 0.000 0.795 379 P CB 0.286 31.656 31.700 -0.550 0.000 1.006 380 P HA -0.238 nan 4.420 nan 0.000 0.219 380 P C 1.494 178.723 177.300 -0.118 0.000 1.158 380 P CA 1.846 64.877 63.100 -0.116 0.000 0.895 380 P CB -0.548 31.133 31.700 -0.033 0.000 0.792 381 H N -1.930 117.074 119.070 -0.110 0.000 2.547 381 H HA 0.349 4.881 4.556 -0.040 0.000 0.272 381 H C 0.805 176.094 175.328 -0.065 0.000 0.989 381 H CA 0.371 56.375 56.048 -0.073 0.000 1.214 381 H CB -0.496 29.233 29.762 -0.055 0.000 1.389 381 H HN -0.001 nan 8.280 nan 0.000 0.577 382 A N 0.000 122.476 122.820 -0.573 0.000 2.254 382 A HA 0.000 4.297 4.320 -0.039 0.000 0.244 382 A CA 0.000 51.848 52.037 -0.315 0.000 0.836 382 A CB 0.000 18.676 19.000 -0.540 0.000 0.831 382 A HN 0.000 nan 8.150 nan 0.000 0.486