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 1t16_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRNPALITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKIAHL DATA SEQUENCE NGNQWGFGWN AGILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNNY DATA SEQUENCE GLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA FHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.412 177.584 -0.286 0.000 1.274 1 A CA 0.000 51.941 52.037 -0.161 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 G N 0.806 109.252 108.800 -0.590 0.000 2.591 2 G HA2 -0.243 3.717 3.960 0.000 0.000 0.298 2 G HA3 -0.243 3.717 3.960 0.000 0.000 0.298 2 G C 0.409 175.193 174.900 -0.193 0.000 1.195 2 G CA 1.358 46.024 45.100 -0.724 0.000 0.989 2 G HN 1.713 nan 8.290 nan 0.000 0.551 3 F N 1.012 121.004 119.950 0.070 0.000 2.708 3 F HA 0.649 5.176 4.527 0.000 0.000 0.300 3 F C 0.618 176.596 175.800 0.297 0.000 1.118 3 F CA 0.115 58.214 58.000 0.165 0.000 1.307 3 F CB -0.082 39.001 39.000 0.138 0.000 0.986 3 F HN 0.627 nan 8.300 nan 0.000 0.522 4 Q N 2.328 122.264 119.800 0.226 0.000 2.312 4 Q HA 0.646 4.986 4.340 0.000 0.000 0.236 4 Q C -1.303 174.671 176.000 -0.043 0.000 0.965 4 Q CA -0.641 55.172 55.803 0.017 0.000 0.894 4 Q CB 1.440 30.209 28.738 0.053 0.000 1.225 4 Q HN 0.528 nan 8.270 nan 0.000 0.478 5 L N 0.348 121.463 121.223 -0.180 0.000 2.518 5 L HA 0.470 4.811 4.340 0.000 0.000 0.257 5 L C -0.908 175.844 176.870 -0.196 0.000 0.980 5 L CA -0.712 54.064 54.840 -0.106 0.000 0.837 5 L CB 1.811 43.847 42.059 -0.039 0.000 1.410 5 L HN 0.776 nan 8.230 nan 0.000 0.410 6 N N -0.803 117.750 118.700 -0.246 0.000 2.646 6 N HA 0.193 4.933 4.740 0.000 0.000 0.303 6 N C -1.143 173.900 175.510 -0.778 0.000 1.921 6 N CA -0.610 52.200 53.050 -0.399 0.000 0.872 6 N CB 0.830 39.024 38.487 -0.488 0.000 1.327 6 N HN 0.657 nan 8.380 nan 0.000 0.492 7 E N 1.360 121.368 120.200 -0.320 0.000 2.427 7 E HA 0.078 4.428 4.350 0.000 0.000 0.259 7 E C 0.188 176.791 176.600 0.004 0.000 1.267 7 E CA -0.654 55.653 56.400 -0.156 0.000 1.425 7 E CB -0.531 29.175 29.700 0.010 0.000 1.482 7 E HN 0.613 nan 8.360 nan 0.000 0.460 8 F N -0.248 119.731 119.950 0.049 0.000 2.569 8 F HA 0.189 4.716 4.527 0.000 0.000 0.295 8 F C 0.588 176.522 175.800 0.223 0.000 1.115 8 F CA -0.446 57.641 58.000 0.145 0.000 1.450 8 F CB 0.166 39.245 39.000 0.132 0.000 1.107 8 F HN -0.011 nan 8.300 nan 0.000 0.563 9 S N -1.193 114.413 115.700 -0.156 0.000 2.536 9 S HA 0.397 4.868 4.470 0.000 0.000 0.271 9 S C 0.204 174.706 174.600 -0.162 0.000 1.134 9 S CA -0.374 57.778 58.200 -0.081 0.000 0.897 9 S CB 1.505 64.656 63.200 -0.080 0.000 1.094 9 S HN 0.028 nan 8.310 nan 0.000 0.473 10 S N 1.843 117.473 115.700 -0.116 0.000 2.402 10 S HA -0.119 4.351 4.470 0.000 0.000 0.229 10 S C 2.187 176.656 174.600 -0.219 0.000 1.021 10 S CA 1.534 59.637 58.200 -0.161 0.000 0.974 10 S CB -0.552 62.556 63.200 -0.154 0.000 0.800 10 S HN 0.968 nan 8.310 nan 0.000 0.484 11 S N 1.924 117.497 115.700 -0.211 0.000 2.356 11 S HA -0.066 4.404 4.470 0.000 0.000 0.223 11 S C 2.151 176.555 174.600 -0.325 0.000 1.032 11 S CA 1.195 59.262 58.200 -0.223 0.000 1.005 11 S CB -1.300 61.791 63.200 -0.181 0.000 0.867 11 S HN 0.516 nan 8.310 nan 0.000 0.449 12 G N 1.780 110.303 108.800 -0.462 0.000 2.432 12 G HA2 -0.095 3.865 3.960 0.000 0.000 0.219 12 G HA3 -0.095 3.865 3.960 0.000 0.000 0.219 12 G C 1.358 175.472 174.900 -1.310 0.000 1.135 12 G CA 0.889 45.502 45.100 -0.812 0.000 0.767 12 G HN 0.459 nan 8.290 nan 0.000 0.550 13 L N 1.636 122.281 121.223 -0.963 0.000 2.042 13 L HA 0.088 4.428 4.340 0.000 0.000 0.210 13 L C 2.669 179.366 176.870 -0.288 0.000 1.076 13 L CA 2.384 56.888 54.840 -0.560 0.000 0.749 13 L CB -0.921 41.039 42.059 -0.165 0.000 0.893 13 L HN 0.136 nan 8.230 nan 0.000 0.432 14 G N -0.459 108.200 108.800 -0.235 0.000 2.448 14 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 14 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 14 G C 1.495 176.362 174.900 -0.054 0.000 1.135 14 G CA 0.570 45.615 45.100 -0.091 0.000 0.784 14 G HN 0.591 nan 8.290 nan 0.000 0.543 15 R N -0.558 119.867 120.500 -0.125 0.000 2.507 15 R HA 0.576 4.916 4.340 0.000 0.000 0.298 15 R C 0.986 177.268 176.300 -0.030 0.000 0.999 15 R CA 0.560 56.663 56.100 0.005 0.000 1.082 15 R CB -0.210 30.170 30.300 0.133 0.000 1.246 15 R HN 0.437 nan 8.270 nan 0.000 0.553 16 A N 1.097 123.856 122.820 -0.101 0.000 2.822 16 A HA -0.265 4.055 4.320 0.000 0.000 0.287 16 A C -0.212 177.280 177.584 -0.154 0.000 1.479 16 A CA 0.962 52.978 52.037 -0.035 0.000 0.779 16 A CB -2.659 16.410 19.000 0.114 0.000 1.022 16 A HN 0.723 nan 8.150 nan 0.000 0.532 17 Y N -1.879 118.335 120.300 -0.143 0.000 3.001 17 Y HA -0.227 4.323 4.550 0.000 0.000 0.207 17 Y C 0.943 176.806 175.900 -0.062 0.000 1.231 17 Y CA 1.095 59.105 58.100 -0.151 0.000 1.024 17 Y CB -2.282 36.018 38.460 -0.266 0.000 1.267 17 Y HN 1.328 nan 8.280 nan 0.000 0.501 18 S N -1.262 114.498 115.700 0.100 0.000 2.525 18 S HA 0.751 5.221 4.470 0.000 0.000 0.290 18 S C 1.197 175.909 174.600 0.187 0.000 1.152 18 S CA -0.284 58.007 58.200 0.152 0.000 1.072 18 S CB 2.148 65.443 63.200 0.158 0.000 1.027 18 S HN 1.373 nan 8.310 nan 0.000 0.500 19 G N 1.297 110.171 108.800 0.123 0.000 2.990 19 G HA2 -0.322 3.638 3.960 0.000 0.000 0.225 19 G HA3 -0.322 3.638 3.960 0.000 0.000 0.225 19 G C -0.033 174.898 174.900 0.051 0.000 1.304 19 G CA 0.031 45.162 45.100 0.050 0.000 0.816 19 G HN 0.923 nan 8.290 nan 0.000 0.528 20 E N 1.538 121.792 120.200 0.091 0.000 1.537 20 E HA 0.076 4.426 4.350 0.000 0.000 0.325 20 E C 1.251 177.890 176.600 0.066 0.000 0.543 20 E CA 1.909 58.393 56.400 0.141 0.000 1.199 20 E CB -1.434 28.472 29.700 0.342 0.000 0.592 20 E HN 2.081 nan 8.360 nan 0.000 0.371 21 G N 0.510 109.314 108.800 0.005 0.000 2.559 21 G HA2 0.017 3.977 3.960 0.000 0.000 0.202 21 G HA3 0.017 3.977 3.960 0.000 0.000 0.202 21 G C 0.522 175.407 174.900 -0.025 0.000 0.992 21 G CA 0.110 45.202 45.100 -0.012 0.000 0.764 21 G HN 0.765 nan 8.290 nan 0.000 0.525 22 A N -0.430 122.354 122.820 -0.061 0.000 2.606 22 A HA 0.711 5.031 4.320 0.000 0.000 0.230 22 A C 0.417 177.861 177.584 -0.234 0.000 1.279 22 A CA 0.204 52.184 52.037 -0.095 0.000 1.010 22 A CB 0.441 19.386 19.000 -0.091 0.000 1.271 22 A HN 0.452 nan 8.150 nan 0.000 0.584 23 I N -0.026 120.388 120.570 -0.260 0.000 2.412 23 I HA 0.587 4.758 4.170 0.000 0.000 0.296 23 I C 0.562 176.499 176.117 -0.301 0.000 0.987 23 I CA -0.482 60.540 61.300 -0.463 0.000 1.180 23 I CB 2.112 39.897 38.000 -0.358 0.000 1.340 23 I HN 0.087 nan 8.210 nan 0.000 0.455 24 A N 2.889 125.479 122.820 -0.383 0.000 2.573 24 A HA 0.273 4.594 4.320 0.000 0.000 0.269 24 A C 0.288 177.642 177.584 -0.383 0.000 0.901 24 A CA -0.323 51.532 52.037 -0.302 0.000 1.066 24 A CB -0.282 18.463 19.000 -0.423 0.000 1.221 24 A HN 0.674 nan 8.150 nan 0.000 0.483 25 D N 1.971 122.203 120.400 -0.279 0.000 2.378 25 D HA 0.024 4.664 4.640 0.000 0.000 0.227 25 D C 0.264 176.486 176.300 -0.131 0.000 1.012 25 D CA 1.366 55.244 54.000 -0.204 0.000 0.905 25 D CB 0.295 41.022 40.800 -0.123 0.000 0.895 25 D HN 0.764 nan 8.370 nan 0.000 0.532 26 D N -2.492 117.875 120.400 -0.056 0.000 2.653 26 D HA 0.238 4.878 4.640 0.000 0.000 0.258 26 D C 0.402 176.842 176.300 0.233 0.000 1.252 26 D CA -0.705 53.330 54.000 0.057 0.000 0.777 26 D CB 1.134 41.921 40.800 -0.022 0.000 1.339 26 D HN -0.150 nan 8.370 nan 0.000 0.422 27 A N 0.522 123.444 122.820 0.170 0.000 2.019 27 A HA 0.077 4.397 4.320 0.000 0.000 0.219 27 A C 2.061 179.510 177.584 -0.226 0.000 1.164 27 A CA 2.272 54.269 52.037 -0.067 0.000 0.644 27 A CB -1.266 17.658 19.000 -0.127 0.000 0.805 27 A HN 0.722 nan 8.150 nan 0.000 0.449 28 G N 0.762 109.345 108.800 -0.361 0.000 2.556 28 G HA2 -0.399 3.561 3.960 0.000 0.000 0.220 28 G HA3 -0.399 3.561 3.960 0.000 0.000 0.220 28 G C 1.256 175.897 174.900 -0.432 0.000 1.156 28 G CA 1.496 46.077 45.100 -0.864 0.000 0.766 28 G HN 0.642 nan 8.290 nan 0.000 0.583 29 N N 0.466 119.089 118.700 -0.128 0.000 2.348 29 N HA -0.097 4.644 4.740 0.000 0.000 0.185 29 N C 2.243 177.650 175.510 -0.172 0.000 1.019 29 N CA 1.345 54.322 53.050 -0.121 0.000 0.880 29 N CB -0.317 38.172 38.487 0.003 0.000 0.965 29 N HN 0.422 nan 8.380 nan 0.000 0.437 30 V N -1.446 118.379 119.914 -0.149 0.000 2.594 30 V HA -0.202 3.918 4.120 0.000 0.000 0.253 30 V C 2.224 178.247 176.094 -0.119 0.000 1.069 30 V CA 1.752 63.974 62.300 -0.131 0.000 1.082 30 V CB -1.140 30.565 31.823 -0.197 0.000 0.680 30 V HN 0.387 nan 8.190 nan 0.000 0.469 31 S N 1.110 116.734 115.700 -0.126 0.000 2.382 31 S HA -0.265 4.205 4.470 0.000 0.000 0.228 31 S C 2.128 176.554 174.600 -0.289 0.000 1.027 31 S CA 1.655 59.770 58.200 -0.141 0.000 0.991 31 S CB -0.567 62.589 63.200 -0.073 0.000 0.823 31 S HN 0.567 nan 8.310 nan 0.000 0.469 32 R N 2.250 122.481 120.500 -0.448 0.000 2.062 32 R HA 0.250 4.590 4.340 0.000 0.000 0.226 32 R C 0.091 176.270 176.300 -0.202 0.000 1.125 32 R CA 1.294 57.146 56.100 -0.414 0.000 0.966 32 R CB -0.272 29.735 30.300 -0.488 0.000 0.861 32 R HN 0.559 nan 8.270 nan 0.000 0.433 33 N N -1.196 117.419 118.700 -0.141 0.000 2.500 33 N HA 0.251 4.991 4.740 0.000 0.000 0.291 33 N C -2.521 172.970 175.510 -0.031 0.000 1.092 33 N CA -2.173 50.839 53.050 -0.062 0.000 0.890 33 N CB 2.120 40.587 38.487 -0.033 0.000 1.466 33 N HN -0.217 nan 8.380 nan 0.000 0.507 34 P HA -0.019 nan 4.420 nan 0.000 0.220 34 P C 0.717 178.046 177.300 0.049 0.000 1.148 34 P CA 0.933 64.055 63.100 0.036 0.000 0.803 34 P CB 0.280 32.032 31.700 0.086 0.000 0.782 35 A N -0.668 122.179 122.820 0.045 0.000 2.121 35 A HA -0.074 4.246 4.320 0.000 0.000 0.218 35 A C 1.922 179.530 177.584 0.040 0.000 1.154 35 A CA 0.913 52.972 52.037 0.037 0.000 0.679 35 A CB -1.474 17.520 19.000 -0.010 0.000 0.795 35 A HN 0.162 nan 8.150 nan 0.000 0.458 36 L N -0.479 120.772 121.223 0.046 0.000 2.552 36 L HA -0.009 4.331 4.340 0.000 0.000 0.227 36 L C 1.978 178.967 176.870 0.199 0.000 1.146 36 L CA 0.129 55.031 54.840 0.103 0.000 0.858 36 L CB -0.414 41.706 42.059 0.101 0.000 0.969 36 L HN 0.385 nan 8.230 nan 0.000 0.451 37 I N 0.331 120.943 120.570 0.070 0.000 2.208 37 I HA -0.265 3.905 4.170 0.000 0.000 0.245 37 I C 2.114 178.312 176.117 0.134 0.000 1.097 37 I CA 1.862 63.160 61.300 -0.004 0.000 1.363 37 I CB -0.386 37.598 38.000 -0.027 0.000 1.051 37 I HN 0.391 nan 8.210 nan 0.000 0.413 38 T N -1.910 112.708 114.554 0.107 0.000 3.658 38 T HA 0.016 4.366 4.350 0.000 0.000 0.250 38 T C 0.760 175.505 174.700 0.076 0.000 1.060 38 T CA 0.238 62.387 62.100 0.082 0.000 0.962 38 T CB -0.122 68.774 68.868 0.048 0.000 1.075 38 T HN 0.197 nan 8.240 nan 0.000 0.610 39 M N -0.157 119.533 119.600 0.150 0.000 2.231 39 M HA 0.489 4.970 4.480 0.000 0.000 0.347 39 M C -1.141 175.021 176.300 -0.230 0.000 0.901 39 M CA -0.453 54.812 55.300 -0.058 0.000 1.064 39 M CB 0.808 33.312 32.600 -0.159 0.000 1.861 39 M HN 0.213 nan 8.290 nan 0.000 0.638 40 F N 0.136 120.010 119.950 -0.126 0.000 2.421 40 F HA 0.359 4.886 4.527 0.000 0.000 0.337 40 F C 1.049 176.743 175.800 -0.176 0.000 1.105 40 F CA -0.845 57.061 58.000 -0.156 0.000 1.049 40 F CB 0.816 39.705 39.000 -0.185 0.000 1.139 40 F HN -0.069 nan 8.300 nan 0.000 0.479 41 D N 0.583 120.931 120.400 -0.086 0.000 2.201 41 D HA 0.006 4.646 4.640 0.000 0.000 0.209 41 D C 0.855 176.945 176.300 -0.350 0.000 0.961 41 D CA 1.060 54.916 54.000 -0.241 0.000 0.861 41 D CB 0.332 40.937 40.800 -0.325 0.000 0.997 41 D HN 0.378 nan 8.370 nan 0.000 0.486 42 R N 0.044 120.372 120.500 -0.287 0.000 2.888 42 R HA 0.539 4.879 4.340 0.000 0.000 0.264 42 R C -3.126 173.083 176.300 -0.151 0.000 1.045 42 R CA -2.057 53.888 56.100 -0.259 0.000 0.962 42 R CB -0.474 29.661 30.300 -0.275 0.000 1.210 42 R HN -0.309 nan 8.270 nan 0.000 0.479 43 P HA 0.074 nan 4.420 nan 0.000 0.261 43 P C -0.856 176.538 177.300 0.156 0.000 1.183 43 P CA 0.676 63.700 63.100 -0.127 0.000 0.761 43 P CB 0.474 32.151 31.700 -0.038 0.000 0.785 44 T N 3.736 118.257 114.554 -0.054 0.000 2.887 44 T HA 0.614 4.964 4.350 0.000 0.000 0.288 44 T C -1.091 173.792 174.700 0.306 0.000 1.021 44 T CA -0.263 61.904 62.100 0.112 0.000 1.000 44 T CB 0.846 69.754 68.868 0.065 0.000 1.034 44 T HN 0.140 nan 8.240 nan 0.000 0.467 45 F N 1.436 121.548 119.950 0.269 0.000 2.565 45 F HA 0.712 5.239 4.527 0.000 0.000 0.313 45 F C -0.586 175.361 175.800 0.245 0.000 1.091 45 F CA -0.447 57.778 58.000 0.375 0.000 0.915 45 F CB 1.978 41.268 39.000 0.483 0.000 1.208 45 F HN 0.507 nan 8.300 nan 0.000 0.453 46 S N 4.003 119.317 115.700 -0.643 0.000 2.619 46 S HA 0.891 5.361 4.470 0.000 0.000 0.280 46 S C -1.527 172.763 174.600 -0.517 0.000 1.150 46 S CA -0.174 57.800 58.200 -0.376 0.000 0.978 46 S CB 1.056 64.204 63.200 -0.087 0.000 1.041 46 S HN 1.188 nan 8.310 nan 0.000 0.485 47 A N 2.900 125.572 122.820 -0.248 0.000 2.486 47 A HA 1.013 5.333 4.320 0.000 0.000 0.300 47 A C 0.175 177.859 177.584 0.166 0.000 1.048 47 A CA -0.081 51.930 52.037 -0.045 0.000 0.696 47 A CB 1.324 20.352 19.000 0.046 0.000 1.278 47 A HN 1.572 nan 8.150 nan 0.000 0.405 48 G N -0.679 108.223 108.800 0.169 0.000 2.392 48 G HA2 0.868 4.828 3.960 0.000 0.000 0.260 48 G HA3 0.868 4.828 3.960 0.000 0.000 0.260 48 G C -0.631 174.381 174.900 0.187 0.000 1.226 48 G CA 0.469 45.696 45.100 0.212 0.000 0.913 48 G HN 2.379 nan 8.290 nan 0.000 0.483 49 A N -2.217 120.693 122.820 0.150 0.000 2.493 49 A HA 0.863 5.183 4.320 0.000 0.000 0.300 49 A C -1.879 175.680 177.584 -0.041 0.000 1.152 49 A CA -0.043 52.065 52.037 0.119 0.000 0.643 49 A CB 1.159 20.332 19.000 0.287 0.000 1.316 49 A HN 1.816 nan 8.150 nan 0.000 0.469 50 V N 0.326 120.183 119.914 -0.096 0.000 2.686 50 V HA 0.466 4.586 4.120 0.000 0.000 0.306 50 V C -1.535 174.368 176.094 -0.319 0.000 1.065 50 V CA -0.331 61.863 62.300 -0.177 0.000 0.894 50 V CB 1.747 33.535 31.823 -0.057 0.000 1.004 50 V HN 0.957 nan 8.190 nan 0.000 0.424 51 Y N 5.939 125.910 120.300 -0.548 0.000 2.595 51 Y HA 0.626 5.176 4.550 0.000 0.000 0.336 51 Y C -0.180 175.588 175.900 -0.220 0.000 0.996 51 Y CA -1.037 56.654 58.100 -0.682 0.000 1.260 51 Y CB 0.545 38.560 38.460 -0.741 0.000 1.108 51 Y HN 0.553 nan 8.280 nan 0.000 0.509 52 I N 5.592 125.872 120.570 -0.482 0.000 2.395 52 I HA 0.181 4.351 4.170 0.000 0.000 0.289 52 I C -0.292 175.483 176.117 -0.569 0.000 1.023 52 I CA -0.159 60.903 61.300 -0.397 0.000 1.350 52 I CB 0.924 38.803 38.000 -0.202 0.000 1.409 52 I HN 0.499 nan 8.210 nan 0.000 0.507 53 D N 8.762 128.921 120.400 -0.401 0.000 2.420 53 D HA 0.395 5.035 4.640 0.000 0.000 0.255 53 D C -2.701 173.545 176.300 -0.089 0.000 1.185 53 D CA -1.911 51.925 54.000 -0.273 0.000 0.904 53 D CB 1.704 42.384 40.800 -0.200 0.000 1.102 53 D HN 0.116 nan 8.370 nan 0.000 0.534 54 P HA 0.326 nan 4.420 nan 0.000 0.279 54 P C -0.879 176.401 177.300 -0.033 0.000 1.252 54 P CA -0.479 62.575 63.100 -0.075 0.000 0.811 54 P CB 0.973 32.616 31.700 -0.096 0.000 1.035 55 D N 1.369 121.754 120.400 -0.026 0.000 2.405 55 D HA 0.280 4.920 4.640 0.000 0.000 0.264 55 D C -1.514 174.767 176.300 -0.033 0.000 1.240 55 D CA -0.185 53.812 54.000 -0.004 0.000 0.893 55 D CB 0.132 40.968 40.800 0.061 0.000 1.198 55 D HN -0.123 nan 8.370 nan 0.000 0.514 56 V N 3.142 123.017 119.914 -0.065 0.000 2.417 56 V HA 0.563 4.683 4.120 0.000 0.000 0.291 56 V C -0.065 175.978 176.094 -0.085 0.000 1.024 56 V CA -0.767 61.488 62.300 -0.075 0.000 0.861 56 V CB 1.728 33.492 31.823 -0.099 0.000 0.985 56 V HN 0.364 nan 8.190 nan 0.000 0.436 57 N N 4.221 122.892 118.700 -0.049 0.000 2.240 57 N HA 0.679 5.419 4.740 0.000 0.000 0.302 57 N C -1.429 174.084 175.510 0.005 0.000 1.106 57 N CA -0.785 52.244 53.050 -0.036 0.000 0.778 57 N CB 2.207 40.692 38.487 -0.004 0.000 1.431 57 N HN 0.396 nan 8.380 nan 0.000 0.479 58 I N 1.298 121.888 120.570 0.033 0.000 2.433 58 I HA 0.462 4.632 4.170 0.000 0.000 0.292 58 I C -0.128 176.105 176.117 0.194 0.000 1.001 58 I CA -0.555 60.829 61.300 0.139 0.000 1.119 58 I CB 1.144 39.274 38.000 0.216 0.000 1.289 58 I HN 0.669 nan 8.210 nan 0.000 0.438 59 S N 3.511 119.347 115.700 0.227 0.000 2.599 59 S HA 1.021 5.491 4.470 0.000 0.000 0.287 59 S C -0.345 174.381 174.600 0.210 0.000 1.105 59 S CA -0.478 57.837 58.200 0.192 0.000 0.899 59 S CB 2.923 66.197 63.200 0.123 0.000 1.100 59 S HN 1.247 nan 8.310 nan 0.000 0.482 60 G N 0.127 109.002 108.800 0.125 0.000 2.356 60 G HA2 0.436 4.396 3.960 0.000 0.000 0.300 60 G HA3 0.436 4.396 3.960 0.000 0.000 0.300 60 G C -1.452 173.436 174.900 -0.021 0.000 1.331 60 G CA -0.502 44.617 45.100 0.032 0.000 0.905 60 G HN 0.973 nan 8.290 nan 0.000 0.587 61 T N 0.240 114.747 114.554 -0.078 0.000 2.921 61 T HA 0.663 5.013 4.350 0.000 0.000 0.297 61 T C 0.144 174.781 174.700 -0.105 0.000 1.013 61 T CA 0.104 62.160 62.100 -0.072 0.000 0.990 61 T CB 1.585 70.433 68.868 -0.033 0.000 1.023 61 T HN 1.026 nan 8.240 nan 0.000 0.447 62 S N 2.491 118.129 115.700 -0.103 0.000 2.603 62 S HA 0.301 4.771 4.470 0.000 0.000 0.268 62 S C -1.526 173.078 174.600 0.007 0.000 1.317 62 S CA -1.463 56.722 58.200 -0.025 0.000 1.012 62 S CB 0.585 63.775 63.200 -0.016 0.000 0.926 62 S HN 0.370 nan 8.310 nan 0.000 0.539 63 P HA -0.044 nan 4.420 nan 0.000 0.222 63 P C 1.278 178.578 177.300 0.001 0.000 1.147 63 P CA 0.962 64.062 63.100 -0.001 0.000 0.790 63 P CB -0.049 31.637 31.700 -0.023 0.000 0.780 64 S N -1.820 113.889 115.700 0.016 0.000 2.561 64 S HA 0.149 4.619 4.470 0.000 0.000 0.225 64 S C 1.787 176.385 174.600 -0.003 0.000 0.977 64 S CA 0.881 59.085 58.200 0.007 0.000 0.926 64 S CB -1.188 62.021 63.200 0.016 0.000 0.769 64 S HN 0.281 nan 8.310 nan 0.000 0.533 65 G N 1.093 109.887 108.800 -0.009 0.000 2.258 65 G HA2 -0.256 3.704 3.960 0.000 0.000 0.233 65 G HA3 -0.256 3.704 3.960 0.000 0.000 0.233 65 G C 0.269 175.157 174.900 -0.020 0.000 1.006 65 G CA -0.070 45.023 45.100 -0.012 0.000 0.620 65 G HN 0.604 nan 8.290 nan 0.000 0.511 66 R N 0.926 121.409 120.500 -0.029 0.000 2.738 66 R HA 0.474 4.814 4.340 0.000 0.000 0.268 66 R C 0.797 177.061 176.300 -0.060 0.000 1.062 66 R CA 0.550 56.625 56.100 -0.043 0.000 1.158 66 R CB 0.609 30.873 30.300 -0.059 0.000 1.046 66 R HN 0.256 nan 8.270 nan 0.000 0.493 67 S N 1.172 116.849 115.700 -0.038 0.000 2.549 67 S HA 0.101 4.571 4.470 0.000 0.000 0.279 67 S C 0.860 175.439 174.600 -0.035 0.000 1.321 67 S CA -0.493 57.700 58.200 -0.012 0.000 1.054 67 S CB 0.377 63.600 63.200 0.038 0.000 0.899 67 S HN 0.492 nan 8.310 nan 0.000 0.497 68 L N 3.718 124.942 121.223 0.002 0.000 2.700 68 L HA 0.299 4.639 4.340 0.000 0.000 0.234 68 L C 1.016 178.133 176.870 0.411 0.000 1.156 68 L CA -0.080 54.805 54.840 0.075 0.000 0.946 68 L CB -0.056 41.941 42.059 -0.104 0.000 1.216 68 L HN 0.612 nan 8.230 nan 0.000 0.493 69 K N 2.021 122.592 120.400 0.285 0.000 2.379 69 K HA 0.411 4.731 4.320 0.000 0.000 0.284 69 K C -0.481 176.297 176.600 0.298 0.000 1.044 69 K CA -0.012 56.427 56.287 0.254 0.000 0.974 69 K CB 0.802 33.389 32.500 0.145 0.000 0.962 69 K HN 0.079 nan 8.250 nan 0.000 0.474 70 A N 4.711 127.640 122.820 0.182 0.000 2.385 70 A HA 0.211 4.531 4.320 0.000 0.000 0.290 70 A C -1.345 176.194 177.584 -0.075 0.000 1.094 70 A CA -0.852 51.181 52.037 -0.006 0.000 0.729 70 A CB 1.025 19.913 19.000 -0.186 0.000 1.194 70 A HN 0.826 nan 8.150 nan 0.000 0.442 71 D N 2.480 122.833 120.400 -0.078 0.000 2.198 71 D HA 0.214 4.854 4.640 0.000 0.000 0.245 71 D C 0.026 176.249 176.300 -0.127 0.000 1.079 71 D CA 0.112 54.067 54.000 -0.075 0.000 0.854 71 D CB 0.557 41.340 40.800 -0.029 0.000 1.148 71 D HN 0.805 nan 8.370 nan 0.000 0.456 72 N N 3.486 122.112 118.700 -0.123 0.000 2.663 72 N HA -0.187 4.553 4.740 0.000 0.000 0.263 72 N C 1.083 176.460 175.510 -0.221 0.000 1.109 72 N CA 0.293 53.264 53.050 -0.131 0.000 0.701 72 N CB -0.769 37.668 38.487 -0.083 0.000 0.879 72 N HN 0.567 nan 8.380 nan 0.000 0.550 73 I N -2.286 118.094 120.570 -0.317 0.000 3.226 73 I HA 0.283 4.453 4.170 0.000 0.000 0.277 73 I C 0.768 176.687 176.117 -0.330 0.000 1.243 73 I CA 0.364 61.362 61.300 -0.503 0.000 1.459 73 I CB 0.341 37.807 38.000 -0.891 0.000 1.093 73 I HN 0.256 nan 8.210 nan 0.000 0.453 74 A N 3.025 125.720 122.820 -0.208 0.000 2.253 74 A HA 0.705 5.025 4.320 0.000 0.000 0.316 74 A C -2.537 174.990 177.584 -0.096 0.000 1.327 74 A CA -1.437 50.519 52.037 -0.135 0.000 0.917 74 A CB -0.213 18.722 19.000 -0.109 0.000 1.162 74 A HN 0.093 nan 8.150 nan 0.000 0.535 75 P HA 0.293 nan 4.420 nan 0.000 0.274 75 P C 0.467 177.758 177.300 -0.016 0.000 1.256 75 P CA -0.163 62.919 63.100 -0.031 0.000 0.795 75 P CB 0.536 32.228 31.700 -0.013 0.000 1.038 76 T N -1.962 112.607 114.554 0.024 0.000 2.882 76 T HA 0.667 5.017 4.350 0.000 0.000 0.287 76 T C -0.198 174.561 174.700 0.097 0.000 1.014 76 T CA -0.536 61.571 62.100 0.011 0.000 1.049 76 T CB 0.577 69.507 68.868 0.102 0.000 1.001 76 T HN 0.531 nan 8.240 nan 0.000 0.525 77 A N 0.691 123.552 122.820 0.068 0.000 2.587 77 A HA 0.624 4.944 4.320 0.000 0.000 0.293 77 A C -2.121 175.612 177.584 0.248 0.000 1.087 77 A CA -1.159 50.994 52.037 0.194 0.000 0.692 77 A CB 1.102 20.159 19.000 0.096 0.000 1.291 77 A HN 0.831 nan 8.150 nan 0.000 0.407 78 W N 1.109 122.501 121.300 0.152 0.000 2.362 78 W HA 0.546 5.206 4.660 0.000 0.000 0.316 78 W C -0.733 175.855 176.519 0.114 0.000 1.024 78 W CA -0.321 57.129 57.345 0.176 0.000 1.270 78 W CB 2.114 31.676 29.460 0.172 0.000 1.273 78 W HN 0.414 nan 8.180 nan 0.000 0.424 79 V N 7.295 127.319 119.914 0.184 0.000 2.277 79 V HA 0.277 4.397 4.120 0.000 0.000 0.269 79 V C -1.591 174.600 176.094 0.161 0.000 1.036 79 V CA -1.893 60.494 62.300 0.145 0.000 0.821 79 V CB 0.193 32.061 31.823 0.075 0.000 1.052 79 V HN 0.261 nan 8.190 nan 0.000 0.462 80 P HA 0.332 nan 4.420 nan 0.000 0.274 80 P C -1.032 176.347 177.300 0.132 0.000 1.246 80 P CA -0.329 62.882 63.100 0.185 0.000 0.795 80 P CB 1.277 33.086 31.700 0.182 0.000 1.006 81 N N -0.163 118.609 118.700 0.120 0.000 2.504 81 N HA 0.624 5.364 4.740 0.000 0.000 0.268 81 N C -1.397 174.114 175.510 0.002 0.000 1.184 81 N CA -0.817 52.276 53.050 0.070 0.000 0.875 81 N CB 1.800 40.420 38.487 0.222 0.000 1.630 81 N HN 0.422 nan 8.380 nan 0.000 0.486 82 M N 1.261 120.733 119.600 -0.214 0.000 2.284 82 M HA 0.417 4.898 4.480 0.000 0.000 0.281 82 M C -2.140 173.883 176.300 -0.460 0.000 1.083 82 M CA -0.246 54.924 55.300 -0.216 0.000 0.965 82 M CB 1.439 34.022 32.600 -0.028 0.000 1.717 82 M HN 0.937 nan 8.290 nan 0.000 0.479 83 H N 2.955 121.911 119.070 -0.190 0.000 2.797 83 H HA 0.799 5.356 4.556 0.000 0.000 0.372 83 H C -1.906 173.445 175.328 0.039 0.000 1.168 83 H CA -0.456 55.547 56.048 -0.075 0.000 1.163 83 H CB 2.187 31.890 29.762 -0.098 0.000 1.778 83 H HN 0.562 nan 8.280 nan 0.000 0.551 84 F N 1.493 121.456 119.950 0.021 0.000 2.722 84 F HA 0.473 5.000 4.527 0.000 0.000 0.336 84 F C -2.035 173.604 175.800 -0.268 0.000 1.216 84 F CA -0.607 57.390 58.000 -0.005 0.000 1.065 84 F CB 1.028 40.104 39.000 0.127 0.000 1.325 84 F HN 0.348 nan 8.300 nan 0.000 0.524 85 V N 4.801 124.131 119.914 -0.973 0.000 2.604 85 V HA 0.935 5.055 4.120 0.000 0.000 0.305 85 V C -0.536 174.818 176.094 -1.233 0.000 1.043 85 V CA -0.537 61.121 62.300 -1.069 0.000 0.888 85 V CB 1.542 32.725 31.823 -1.067 0.000 0.995 85 V HN 1.012 nan 8.190 nan 0.000 0.429 86 A N 6.265 128.362 122.820 -1.206 0.000 2.381 86 A HA 0.903 5.223 4.320 0.000 0.000 0.299 86 A C -3.106 174.223 177.584 -0.425 0.000 1.049 86 A CA -1.707 49.825 52.037 -0.842 0.000 0.715 86 A CB 1.928 20.390 19.000 -0.895 0.000 1.222 86 A HN 0.605 nan 8.150 nan 0.000 0.428 87 P HA 0.409 nan 4.420 nan 0.000 0.280 87 P C 0.311 177.684 177.300 0.122 0.000 1.244 87 P CA -0.186 62.903 63.100 -0.018 0.000 0.784 87 P CB 0.877 32.556 31.700 -0.035 0.000 0.913 88 I N 1.010 121.702 120.570 0.203 0.000 3.039 88 I HA 0.147 4.317 4.170 0.000 0.000 0.270 88 I C 1.121 177.393 176.117 0.259 0.000 1.150 88 I CA 0.599 62.056 61.300 0.263 0.000 1.448 88 I CB 0.202 38.382 38.000 0.300 0.000 1.197 88 I HN 0.448 nan 8.210 nan 0.000 0.450 89 N N -0.167 118.695 118.700 0.271 0.000 3.106 89 N HA 0.059 4.799 4.740 0.000 0.000 0.253 89 N C -1.119 174.528 175.510 0.229 0.000 1.506 89 N CA -0.428 52.817 53.050 0.326 0.000 0.876 89 N CB 1.694 40.384 38.487 0.339 0.000 1.452 89 N HN -0.221 nan 8.380 nan 0.000 0.542 90 D N 0.675 121.217 120.400 0.237 0.000 2.332 90 D HA 0.066 4.706 4.640 0.000 0.000 0.244 90 D C 0.323 176.714 176.300 0.151 0.000 1.136 90 D CA 0.826 54.891 54.000 0.108 0.000 0.884 90 D CB 0.328 41.200 40.800 0.120 0.000 0.906 90 D HN 0.354 nan 8.370 nan 0.000 0.520 91 Q N -1.218 118.713 119.800 0.219 0.000 2.279 91 Q HA 0.179 4.520 4.340 0.000 0.000 0.261 91 Q C -0.183 175.775 176.000 -0.071 0.000 0.796 91 Q CA 0.338 56.249 55.803 0.181 0.000 0.971 91 Q CB 1.311 30.263 28.738 0.356 0.000 1.179 91 Q HN 0.159 nan 8.270 nan 0.000 0.505 92 F N -0.452 119.598 119.950 0.167 0.000 2.599 92 F HA 0.739 5.266 4.527 0.000 0.000 0.311 92 F C 0.339 176.226 175.800 0.146 0.000 1.076 92 F CA -0.892 57.201 58.000 0.155 0.000 0.937 92 F CB 2.515 41.571 39.000 0.093 0.000 1.282 92 F HN -0.094 nan 8.300 nan 0.000 0.460 93 G N 0.895 109.889 108.800 0.323 0.000 2.703 93 G HA2 0.496 4.456 3.960 0.000 0.000 0.294 93 G HA3 0.496 4.456 3.960 0.000 0.000 0.294 93 G C -2.326 172.723 174.900 0.248 0.000 1.451 93 G CA -0.896 44.331 45.100 0.212 0.000 0.869 93 G HN 0.742 nan 8.290 nan 0.000 0.516 94 W N 0.600 121.929 121.300 0.049 0.000 2.820 94 W HA 0.868 5.528 4.660 0.000 0.000 0.350 94 W C -0.433 176.068 176.519 -0.030 0.000 1.116 94 W CA -1.396 55.974 57.345 0.042 0.000 1.146 94 W CB 1.686 31.191 29.460 0.074 0.000 1.433 94 W HN 1.208 nan 8.180 nan 0.000 0.561 95 G N 0.065 108.946 108.800 0.136 0.000 2.733 95 G HA2 0.713 4.673 3.960 0.000 0.000 0.297 95 G HA3 0.713 4.673 3.960 0.000 0.000 0.297 95 G C -2.233 172.827 174.900 0.266 0.000 1.422 95 G CA -0.520 44.511 45.100 -0.115 0.000 0.942 95 G HN 0.893 nan 8.290 nan 0.000 0.510 96 A N 0.313 123.284 122.820 0.253 0.000 2.475 96 A HA 0.984 5.304 4.320 0.000 0.000 0.301 96 A C -0.090 177.609 177.584 0.191 0.000 1.059 96 A CA 0.004 52.237 52.037 0.327 0.000 0.710 96 A CB 1.896 21.206 19.000 0.516 0.000 1.288 96 A HN 2.249 nan 8.150 nan 0.000 0.408 97 S N 0.225 115.992 115.700 0.111 0.000 2.596 97 S HA 0.781 5.251 4.470 0.000 0.000 0.270 97 S C -1.235 173.340 174.600 -0.042 0.000 1.155 97 S CA -0.622 57.557 58.200 -0.035 0.000 0.827 97 S CB 0.918 64.045 63.200 -0.122 0.000 1.130 97 S HN 0.774 nan 8.310 nan 0.000 0.467 98 I N 2.375 122.864 120.570 -0.135 0.000 2.439 98 I HA 0.521 4.691 4.170 0.000 0.000 0.283 98 I C 0.139 176.201 176.117 -0.091 0.000 1.023 98 I CA -0.317 60.952 61.300 -0.053 0.000 1.100 98 I CB 1.699 39.701 38.000 0.003 0.000 1.238 98 I HN 1.020 nan 8.210 nan 0.000 0.445 99 T N 0.824 115.357 114.554 -0.035 0.000 2.604 99 T HA 0.635 4.985 4.350 0.000 0.000 0.267 99 T C -0.502 174.213 174.700 0.024 0.000 0.923 99 T CA -0.989 61.116 62.100 0.009 0.000 1.077 99 T CB 2.026 70.917 68.868 0.038 0.000 1.392 99 T HN 0.319 nan 8.240 nan 0.000 0.531 100 S N -0.251 115.467 115.700 0.029 0.000 2.649 100 S HA 0.427 4.897 4.470 0.000 0.000 0.274 100 S C -0.625 173.946 174.600 -0.049 0.000 1.176 100 S CA -0.769 57.438 58.200 0.010 0.000 0.988 100 S CB 0.651 63.873 63.200 0.037 0.000 1.071 100 S HN 0.645 nan 8.310 nan 0.000 0.478 101 N N 2.673 121.303 118.700 -0.118 0.000 2.205 101 N HA 0.207 4.947 4.740 0.000 0.000 0.201 101 N C -1.185 173.885 175.510 -0.733 0.000 1.128 101 N CA 0.391 53.205 53.050 -0.394 0.000 0.867 101 N CB 0.671 38.872 38.487 -0.477 0.000 0.996 101 N HN 0.602 nan 8.380 nan 0.000 0.503 102 Y N -0.585 119.740 120.300 0.042 0.000 2.513 102 Y HA 0.604 5.154 4.550 0.000 0.000 0.340 102 Y C 0.337 176.317 175.900 0.133 0.000 1.055 102 Y CA -1.055 57.138 58.100 0.155 0.000 1.020 102 Y CB 2.567 41.156 38.460 0.215 0.000 1.301 102 Y HN -0.088 nan 8.280 nan 0.000 0.453 103 G N 1.592 110.601 108.800 0.347 0.000 2.519 103 G HA2 0.569 4.529 3.960 0.000 0.000 0.292 103 G HA3 0.569 4.529 3.960 0.000 0.000 0.292 103 G C -2.764 172.232 174.900 0.161 0.000 1.507 103 G CA -0.666 44.535 45.100 0.169 0.000 0.806 103 G HN 0.680 nan 8.290 nan 0.000 0.523 104 L N -0.097 121.160 121.223 0.056 0.000 2.672 104 L HA 0.883 5.223 4.340 0.000 0.000 0.256 104 L C -1.207 175.658 176.870 -0.009 0.000 0.946 104 L CA 0.121 54.985 54.840 0.040 0.000 0.889 104 L CB 1.996 44.067 42.059 0.020 0.000 1.441 104 L HN 2.023 nan 8.230 nan 0.000 0.418 105 A N 2.279 125.095 122.820 -0.008 0.000 2.604 105 A HA 0.727 5.047 4.320 0.000 0.000 0.285 105 A C -0.985 176.577 177.584 -0.037 0.000 1.095 105 A CA -0.223 51.800 52.037 -0.024 0.000 0.842 105 A CB 1.006 19.996 19.000 -0.017 0.000 1.385 105 A HN 0.587 nan 8.150 nan 0.000 0.404 106 T N 1.669 116.207 114.554 -0.026 0.000 2.829 106 T HA 0.699 5.049 4.350 0.000 0.000 0.280 106 T C -0.727 173.950 174.700 -0.038 0.000 0.999 106 T CA -0.495 61.574 62.100 -0.052 0.000 0.983 106 T CB 1.766 70.661 68.868 0.045 0.000 0.968 106 T HN 0.663 nan 8.240 nan 0.000 0.446 107 E N 2.658 122.749 120.200 -0.183 0.000 2.291 107 E HA 0.405 4.755 4.350 0.000 0.000 0.276 107 E C -1.870 174.557 176.600 -0.287 0.000 0.896 107 E CA -0.544 55.800 56.400 -0.094 0.000 0.774 107 E CB 1.262 30.921 29.700 -0.068 0.000 1.227 107 E HN 0.431 nan 8.360 nan 0.000 0.413 108 F N 1.502 121.388 119.950 -0.107 0.000 2.556 108 F HA 0.423 4.950 4.527 0.000 0.000 0.327 108 F C 1.012 176.737 175.800 -0.126 0.000 1.059 108 F CA -0.928 56.953 58.000 -0.199 0.000 0.953 108 F CB 1.037 39.848 39.000 -0.315 0.000 1.227 108 F HN 0.252 nan 8.300 nan 0.000 0.478 109 N N 1.386 120.122 118.700 0.060 0.000 2.492 109 N HA -0.000 4.740 4.740 0.000 0.000 0.260 109 N C 0.438 175.904 175.510 -0.073 0.000 1.215 109 N CA 0.086 53.132 53.050 -0.007 0.000 0.923 109 N CB 0.665 39.158 38.487 0.009 0.000 1.092 109 N HN 0.591 nan 8.380 nan 0.000 0.448 110 D N -0.978 119.239 120.400 -0.304 0.000 2.392 110 D HA -0.105 4.536 4.640 0.000 0.000 0.228 110 D C 0.987 177.015 176.300 -0.453 0.000 1.003 110 D CA 0.620 54.147 54.000 -0.789 0.000 0.917 110 D CB -0.453 39.585 40.800 -1.270 0.000 0.890 110 D HN 0.541 nan 8.370 nan 0.000 0.532 111 T N -4.631 109.828 114.554 -0.160 0.000 3.092 111 T HA 0.073 4.424 4.350 0.000 0.000 0.258 111 T C 0.323 175.042 174.700 0.032 0.000 1.031 111 T CA -0.831 61.230 62.100 -0.064 0.000 0.925 111 T CB -0.778 68.068 68.868 -0.036 0.000 1.036 111 T HN 0.097 nan 8.240 nan 0.000 0.544 112 Y N 2.590 122.852 120.300 -0.064 0.000 2.712 112 Y HA 0.419 4.969 4.550 0.000 0.000 0.333 112 Y C 1.557 177.435 175.900 -0.037 0.000 1.225 112 Y CA -0.790 57.302 58.100 -0.014 0.000 1.499 112 Y CB 0.478 38.962 38.460 0.040 0.000 1.288 112 Y HN 0.207 nan 8.280 nan 0.000 0.575 113 A N 4.136 126.616 122.820 -0.566 0.000 2.125 113 A HA -0.020 4.300 4.320 0.000 0.000 0.219 113 A C 1.872 179.057 177.584 -0.664 0.000 1.156 113 A CA 1.371 53.110 52.037 -0.497 0.000 0.671 113 A CB -0.930 17.826 19.000 -0.406 0.000 0.794 113 A HN 1.020 nan 8.150 nan 0.000 0.459 114 G N -1.279 106.812 108.800 -1.183 0.000 3.523 114 G HA2 0.364 4.324 3.960 0.000 0.000 0.270 114 G HA3 0.364 4.324 3.960 0.000 0.000 0.270 114 G C 1.112 175.920 174.900 -0.154 0.000 1.134 114 G CA 0.743 45.381 45.100 -0.770 0.000 0.825 114 G HN 0.531 nan 8.290 nan 0.000 0.534 115 G N 1.954 110.740 108.800 -0.023 0.000 2.649 115 G HA2 -0.386 3.574 3.960 0.000 0.000 0.220 115 G HA3 -0.386 3.574 3.960 0.000 0.000 0.220 115 G C 2.247 177.250 174.900 0.173 0.000 1.189 115 G CA 2.066 47.274 45.100 0.180 0.000 0.777 115 G HN 0.876 nan 8.290 nan 0.000 0.602 116 S N -0.008 115.793 115.700 0.169 0.000 2.444 116 S HA -0.153 4.317 4.470 0.000 0.000 0.244 116 S C 1.743 176.435 174.600 0.154 0.000 1.025 116 S CA 2.172 60.470 58.200 0.163 0.000 0.995 116 S CB -0.494 62.817 63.200 0.185 0.000 0.781 116 S HN 1.214 nan 8.310 nan 0.000 0.496 117 V N -3.840 116.151 119.914 0.128 0.000 3.199 117 V HA 0.737 4.857 4.120 0.000 0.000 0.331 117 V C 0.382 176.423 176.094 -0.089 0.000 1.446 117 V CA -0.179 62.168 62.300 0.079 0.000 1.120 117 V CB 0.198 32.107 31.823 0.143 0.000 1.051 117 V HN 0.495 nan 8.190 nan 0.000 0.495 118 G N -0.630 108.064 108.800 -0.178 0.000 3.025 118 G HA2 0.589 4.549 3.960 0.000 0.000 0.305 118 G HA3 0.589 4.549 3.960 0.000 0.000 0.305 118 G C 0.066 174.882 174.900 -0.140 0.000 1.568 118 G CA 0.448 45.207 45.100 -0.567 0.000 0.916 118 G HN 0.558 nan 8.290 nan 0.000 0.502 119 G N 0.294 109.185 108.800 0.152 0.000 2.495 119 G HA2 0.570 4.530 3.960 0.000 0.000 0.219 119 G HA3 0.570 4.530 3.960 0.000 0.000 0.219 119 G C -0.046 175.059 174.900 0.341 0.000 1.875 119 G CA 0.220 45.544 45.100 0.374 0.000 0.757 119 G HN 0.626 nan 8.290 nan 0.000 0.682 120 T N 0.495 115.158 114.554 0.183 0.000 2.952 120 T HA 0.606 4.956 4.350 0.000 0.000 0.305 120 T C -1.436 173.266 174.700 0.003 0.000 1.064 120 T CA -0.239 61.920 62.100 0.098 0.000 1.008 120 T CB 2.037 70.944 68.868 0.064 0.000 1.078 120 T HN 0.258 nan 8.240 nan 0.000 0.459 121 T N 2.931 117.481 114.554 -0.006 0.000 3.066 121 T HA 0.495 4.845 4.350 0.000 0.000 0.318 121 T C -1.413 173.241 174.700 -0.077 0.000 0.979 121 T CA -0.810 61.256 62.100 -0.057 0.000 1.025 121 T CB 1.008 69.870 68.868 -0.011 0.000 1.002 121 T HN 0.377 nan 8.240 nan 0.000 0.453 122 D N 2.139 122.466 120.400 -0.122 0.000 2.350 122 D HA 0.719 5.359 4.640 0.000 0.000 0.245 122 D C -0.972 175.233 176.300 -0.158 0.000 1.036 122 D CA -0.531 53.400 54.000 -0.115 0.000 0.848 122 D CB 2.082 42.823 40.800 -0.099 0.000 1.307 122 D HN 0.335 nan 8.370 nan 0.000 0.469 123 L N 1.399 122.544 121.223 -0.129 0.000 2.611 123 L HA 0.335 4.675 4.340 0.000 0.000 0.263 123 L C -1.383 175.445 176.870 -0.071 0.000 0.969 123 L CA -0.283 54.470 54.840 -0.145 0.000 0.894 123 L CB 1.443 43.361 42.059 -0.235 0.000 1.229 123 L HN 0.308 nan 8.230 nan 0.000 0.416 124 E N 2.969 123.126 120.200 -0.072 0.000 2.166 124 E HA 0.683 5.033 4.350 0.000 0.000 0.275 124 E C -0.824 175.737 176.600 -0.065 0.000 0.941 124 E CA -0.656 55.720 56.400 -0.041 0.000 0.784 124 E CB 1.877 31.551 29.700 -0.042 0.000 1.115 124 E HN 0.509 nan 8.360 nan 0.000 0.399 125 T N 2.864 117.408 114.554 -0.016 0.000 2.893 125 T HA 0.464 4.815 4.350 0.000 0.000 0.293 125 T C -0.960 173.733 174.700 -0.011 0.000 1.027 125 T CA -0.636 61.444 62.100 -0.033 0.000 0.988 125 T CB 1.048 69.946 68.868 0.051 0.000 1.043 125 T HN 0.372 nan 8.240 nan 0.000 0.461 126 M N 4.216 123.791 119.600 -0.043 0.000 2.151 126 M HA 0.443 4.923 4.480 0.000 0.000 0.290 126 M C -1.239 175.056 176.300 -0.009 0.000 0.965 126 M CA -0.706 54.595 55.300 0.001 0.000 0.930 126 M CB 1.040 33.665 32.600 0.041 0.000 1.560 126 M HN 0.428 nan 8.290 nan 0.000 0.438 127 N N 6.044 124.752 118.700 0.012 0.000 2.425 127 N HA 0.407 5.147 4.740 0.000 0.000 0.268 127 N C -1.907 173.632 175.510 0.047 0.000 0.991 127 N CA -0.195 52.863 53.050 0.013 0.000 0.931 127 N CB 1.114 39.591 38.487 -0.016 0.000 1.130 127 N HN 0.801 nan 8.380 nan 0.000 0.493 128 L N 3.142 124.424 121.223 0.099 0.000 2.280 128 L HA 0.358 4.698 4.340 0.000 0.000 0.287 128 L C -0.056 176.864 176.870 0.084 0.000 1.023 128 L CA -0.718 54.201 54.840 0.131 0.000 0.819 128 L CB 1.119 43.324 42.059 0.243 0.000 1.212 128 L HN 0.553 nan 8.230 nan 0.000 0.420 129 N N 3.962 122.713 118.700 0.084 0.000 2.319 129 N HA 0.728 5.468 4.740 0.000 0.000 0.305 129 N C -1.548 174.072 175.510 0.184 0.000 1.103 129 N CA -0.549 52.558 53.050 0.095 0.000 0.815 129 N CB 1.940 40.456 38.487 0.048 0.000 1.288 129 N HN 0.523 nan 8.380 nan 0.000 0.493 130 L N 2.292 123.658 121.223 0.238 0.000 2.528 130 L HA 0.625 4.965 4.340 0.000 0.000 0.267 130 L C -1.440 175.604 176.870 0.289 0.000 0.961 130 L CA -0.138 54.883 54.840 0.301 0.000 0.866 130 L CB 1.107 43.350 42.059 0.306 0.000 1.248 130 L HN 0.884 nan 8.230 nan 0.000 0.404 131 S N 2.477 118.352 115.700 0.291 0.000 2.625 131 S HA 0.963 5.433 4.470 0.000 0.000 0.271 131 S C -0.645 174.121 174.600 0.278 0.000 1.161 131 S CA -0.319 58.033 58.200 0.253 0.000 0.820 131 S CB 1.888 65.204 63.200 0.194 0.000 1.137 131 S HN 0.837 nan 8.310 nan 0.000 0.470 132 G N -0.592 108.359 108.800 0.252 0.000 2.574 132 G HA2 0.843 4.803 3.960 0.000 0.000 0.299 132 G HA3 0.843 4.803 3.960 0.000 0.000 0.299 132 G C -0.719 174.326 174.900 0.241 0.000 1.298 132 G CA -0.479 44.788 45.100 0.278 0.000 0.952 132 G HN 1.202 nan 8.290 nan 0.000 0.477 133 A N 0.076 123.031 122.820 0.225 0.000 2.389 133 A HA 0.909 5.229 4.320 0.000 0.000 0.293 133 A C -1.632 176.039 177.584 0.145 0.000 1.186 133 A CA -0.950 51.198 52.037 0.186 0.000 0.828 133 A CB 1.516 20.588 19.000 0.119 0.000 1.369 133 A HN 1.413 nan 8.150 nan 0.000 0.446 134 Y N 0.105 120.342 120.300 -0.106 0.000 2.298 134 Y HA 0.471 5.021 4.550 0.000 0.000 0.322 134 Y C -0.183 175.622 175.900 -0.158 0.000 1.138 134 Y CA -0.799 57.031 58.100 -0.451 0.000 1.127 134 Y CB 1.060 39.278 38.460 -0.404 0.000 1.178 134 Y HN 0.789 nan 8.280 nan 0.000 0.428 135 R N 6.359 126.864 120.500 0.009 0.000 3.268 135 R HA 0.104 4.444 4.340 0.000 0.000 0.217 135 R C 0.639 176.829 176.300 -0.184 0.000 1.568 135 R CA -0.181 55.885 56.100 -0.056 0.000 1.322 135 R CB 0.045 30.353 30.300 0.013 0.000 1.280 135 R HN 0.913 nan 8.270 nan 0.000 0.667 136 L N 3.032 123.928 121.223 -0.544 0.000 2.137 136 L HA -0.205 4.135 4.340 0.000 0.000 0.213 136 L C -0.099 176.683 176.870 -0.146 0.000 1.085 136 L CA 2.238 56.750 54.840 -0.548 0.000 0.760 136 L CB -0.414 41.472 42.059 -0.288 0.000 0.893 136 L HN 0.909 nan 8.230 nan 0.000 0.434 137 N N -5.240 113.387 118.700 -0.121 0.000 3.496 137 N HA -0.013 4.727 4.740 0.000 0.000 0.331 137 N C 0.112 175.556 175.510 -0.111 0.000 1.532 137 N CA -0.263 52.719 53.050 -0.113 0.000 0.863 137 N CB -0.279 38.095 38.487 -0.189 0.000 1.927 137 N HN -0.158 nan 8.380 nan 0.000 0.529 138 N N -0.298 118.329 118.700 -0.122 0.000 2.416 138 N HA 0.020 4.760 4.740 0.000 0.000 0.177 138 N C 1.359 176.804 175.510 -0.108 0.000 1.036 138 N CA 1.164 54.163 53.050 -0.086 0.000 0.901 138 N CB -0.149 38.299 38.487 -0.064 0.000 0.976 138 N HN 0.560 nan 8.380 nan 0.000 0.444 139 A N -0.066 122.599 122.820 -0.258 0.000 1.854 139 A HA 0.080 4.400 4.320 0.000 0.000 0.214 139 A C 0.346 177.868 177.584 -0.104 0.000 1.192 139 A CA 1.389 53.227 52.037 -0.331 0.000 0.611 139 A CB -0.342 18.114 19.000 -0.907 0.000 0.832 139 A HN 0.512 nan 8.150 nan 0.000 0.442 140 W N -3.628 117.624 121.300 -0.080 0.000 3.066 140 W HA 0.763 5.423 4.660 0.000 0.000 0.330 140 W C -0.731 175.639 176.519 -0.249 0.000 1.253 140 W CA -0.672 56.574 57.345 -0.164 0.000 1.187 140 W CB 0.072 29.348 29.460 -0.306 0.000 1.434 140 W HN -0.027 nan 8.180 nan 0.000 0.572 141 S N 0.135 115.810 115.700 -0.041 0.000 2.806 141 S HA 0.873 5.344 4.470 0.000 0.000 0.315 141 S C -1.759 172.509 174.600 -0.553 0.000 1.127 141 S CA -0.762 57.361 58.200 -0.128 0.000 0.918 141 S CB 1.555 64.741 63.200 -0.023 0.000 1.240 141 S HN 0.328 nan 8.310 nan 0.000 0.552 142 F N 0.211 120.168 119.950 0.010 0.000 2.588 142 F HA 0.628 5.155 4.527 0.000 0.000 0.318 142 F C 0.438 176.289 175.800 0.084 0.000 1.155 142 F CA -0.582 57.442 58.000 0.040 0.000 0.967 142 F CB 1.847 40.863 39.000 0.028 0.000 1.236 142 F HN 0.749 nan 8.300 nan 0.000 0.455 143 G N 2.450 111.385 108.800 0.225 0.000 2.453 143 G HA2 0.797 4.757 3.960 0.000 0.000 0.323 143 G HA3 0.797 4.757 3.960 0.000 0.000 0.323 143 G C -2.090 172.939 174.900 0.215 0.000 1.198 143 G CA -0.910 44.306 45.100 0.193 0.000 0.959 143 G HN 0.718 nan 8.290 nan 0.000 0.482 144 L N 0.541 121.891 121.223 0.212 0.000 2.513 144 L HA 0.783 5.123 4.340 0.000 0.000 0.261 144 L C -0.088 176.920 176.870 0.231 0.000 0.945 144 L CA -0.551 54.428 54.840 0.232 0.000 0.848 144 L CB 2.238 44.418 42.059 0.202 0.000 1.334 144 L HN 0.881 nan 8.230 nan 0.000 0.407 145 G N 1.894 110.856 108.800 0.270 0.000 2.672 145 G HA2 0.563 4.523 3.960 0.000 0.000 0.292 145 G HA3 0.563 4.523 3.960 0.000 0.000 0.292 145 G C -2.339 172.776 174.900 0.358 0.000 1.375 145 G CA -0.503 44.758 45.100 0.268 0.000 0.890 145 G HN 0.392 nan 8.290 nan 0.000 0.476 146 F N 1.482 121.539 119.950 0.178 0.000 2.458 146 F HA 0.602 5.129 4.527 0.000 0.000 0.336 146 F C -0.618 175.294 175.800 0.187 0.000 1.114 146 F CA -1.384 56.728 58.000 0.188 0.000 0.987 146 F CB 1.738 40.814 39.000 0.126 0.000 1.130 146 F HN 0.271 nan 8.300 nan 0.000 0.458 147 N N 4.646 122.992 118.700 -0.591 0.000 2.372 147 N HA 0.580 5.320 4.740 0.000 0.000 0.285 147 N C -1.439 173.759 175.510 -0.520 0.000 1.008 147 N CA -0.540 52.239 53.050 -0.452 0.000 0.880 147 N CB 2.085 40.458 38.487 -0.191 0.000 1.239 147 N HN 0.700 nan 8.380 nan 0.000 0.484 148 A N 2.163 124.863 122.820 -0.200 0.000 2.267 148 A HA 0.532 4.852 4.320 0.000 0.000 0.315 148 A C -0.383 177.355 177.584 0.256 0.000 1.297 148 A CA -0.588 51.568 52.037 0.198 0.000 0.865 148 A CB 0.469 19.730 19.000 0.434 0.000 1.165 148 A HN 0.383 nan 8.150 nan 0.000 0.513 149 V N 3.405 123.339 119.914 0.033 0.000 2.357 149 V HA 0.253 4.373 4.120 0.000 0.000 0.284 149 V C -0.884 174.976 176.094 -0.391 0.000 1.018 149 V CA -0.499 61.731 62.300 -0.115 0.000 0.841 149 V CB 1.003 32.729 31.823 -0.162 0.000 0.991 149 V HN 0.768 nan 8.190 nan 0.000 0.437 150 Y N 4.536 124.319 120.300 -0.862 0.000 2.335 150 Y HA 0.724 5.274 4.550 0.000 0.000 0.339 150 Y C 0.160 175.701 175.900 -0.597 0.000 0.987 150 Y CA -0.931 56.414 58.100 -1.259 0.000 1.140 150 Y CB 1.188 38.685 38.460 -1.605 0.000 1.173 150 Y HN 0.724 nan 8.280 nan 0.000 0.486 151 A N 7.390 129.656 122.820 -0.922 0.000 2.355 151 A HA 0.821 5.141 4.320 0.000 0.000 0.317 151 A C -0.922 176.341 177.584 -0.536 0.000 1.094 151 A CA -1.001 50.701 52.037 -0.558 0.000 0.764 151 A CB 1.069 19.915 19.000 -0.257 0.000 1.230 151 A HN 0.829 nan 8.150 nan 0.000 0.448 152 R N 0.854 121.157 120.500 -0.327 0.000 2.480 152 R HA 0.686 5.027 4.340 0.000 0.000 0.306 152 R C -0.761 175.456 176.300 -0.138 0.000 0.958 152 R CA -0.335 55.636 56.100 -0.216 0.000 0.861 152 R CB 2.210 32.380 30.300 -0.217 0.000 1.171 152 R HN 0.883 nan 8.270 nan 0.000 0.445 153 A N 2.715 125.428 122.820 -0.179 0.000 2.498 153 A HA 0.687 5.007 4.320 0.000 0.000 0.298 153 A C -1.269 176.127 177.584 -0.313 0.000 1.075 153 A CA -0.740 51.110 52.037 -0.311 0.000 0.714 153 A CB 2.024 20.681 19.000 -0.572 0.000 1.299 153 A HN 0.627 nan 8.150 nan 0.000 0.407 154 K N 2.169 122.392 120.400 -0.295 0.000 2.588 154 K HA 0.582 4.902 4.320 0.000 0.000 0.250 154 K C -2.066 174.339 176.600 -0.325 0.000 0.972 154 K CA -0.328 55.770 56.287 -0.315 0.000 0.821 154 K CB 1.112 33.465 32.500 -0.246 0.000 1.249 154 K HN 0.678 nan 8.250 nan 0.000 0.442 155 I N 3.000 123.324 120.570 -0.409 0.000 2.474 155 I HA 0.384 4.554 4.170 0.000 0.000 0.294 155 I C -0.660 175.176 176.117 -0.469 0.000 1.005 155 I CA -0.725 60.344 61.300 -0.385 0.000 1.113 155 I CB 2.100 39.845 38.000 -0.426 0.000 1.289 155 I HN 0.584 nan 8.210 nan 0.000 0.436 156 E N 5.668 125.655 120.200 -0.355 0.000 2.287 156 E HA 0.441 4.791 4.350 0.000 0.000 0.274 156 E C -1.264 175.108 176.600 -0.380 0.000 0.896 156 E CA -0.954 55.193 56.400 -0.421 0.000 0.788 156 E CB 2.447 31.937 29.700 -0.350 0.000 1.244 156 E HN 0.341 nan 8.360 nan 0.000 0.408 157 R N 1.882 122.088 120.500 -0.489 0.000 2.832 157 R HA 0.652 4.992 4.340 0.000 0.000 0.271 157 R C -0.730 175.211 176.300 -0.598 0.000 0.996 157 R CA -0.620 55.295 56.100 -0.308 0.000 0.977 157 R CB 0.831 31.079 30.300 -0.088 0.000 1.168 157 R HN 0.367 nan 8.270 nan 0.000 0.482 158 F N -0.865 119.094 119.950 0.014 0.000 2.740 158 F HA 0.659 5.187 4.527 0.000 0.000 0.357 158 F C 0.185 175.995 175.800 0.018 0.000 1.141 158 F CA -1.242 56.766 58.000 0.012 0.000 1.044 158 F CB 0.881 39.896 39.000 0.024 0.000 1.430 158 F HN 0.467 nan 8.300 nan 0.000 0.518 159 A N 0.397 123.356 122.820 0.232 0.000 2.276 159 A HA 0.592 4.912 4.320 0.000 0.000 0.300 159 A C 0.514 178.177 177.584 0.132 0.000 1.235 159 A CA 0.188 52.300 52.037 0.126 0.000 0.867 159 A CB -0.140 18.906 19.000 0.075 0.000 1.137 159 A HN 0.889 nan 8.150 nan 0.000 0.527 160 G N 1.355 110.225 108.800 0.117 0.000 2.948 160 G HA2 0.192 4.152 3.960 0.000 0.000 0.174 160 G HA3 0.192 4.152 3.960 0.000 0.000 0.174 160 G C 0.277 175.203 174.900 0.044 0.000 1.839 160 G CA 0.791 45.923 45.100 0.055 0.000 0.908 160 G HN 0.750 nan 8.290 nan 0.000 0.419 161 D N 0.057 120.493 120.400 0.060 0.000 2.559 161 D HA 0.170 4.811 4.640 0.000 0.000 0.234 161 D C 1.814 178.157 176.300 0.072 0.000 1.226 161 D CA -0.264 53.765 54.000 0.049 0.000 0.830 161 D CB -0.022 40.793 40.800 0.026 0.000 1.028 161 D HN 0.294 nan 8.370 nan 0.000 0.492 162 L N 0.254 121.528 121.223 0.085 0.000 2.131 162 L HA 0.010 4.350 4.340 0.000 0.000 0.210 162 L C 2.456 179.352 176.870 0.045 0.000 1.092 162 L CA 1.449 56.324 54.840 0.058 0.000 0.759 162 L CB -0.456 41.636 42.059 0.057 0.000 0.903 162 L HN 0.292 nan 8.230 nan 0.000 0.435 163 G N -0.443 108.387 108.800 0.051 0.000 2.446 163 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 163 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 163 G C 1.490 176.412 174.900 0.037 0.000 1.168 163 G CA 0.567 45.698 45.100 0.053 0.000 0.771 163 G HN 0.329 nan 8.290 nan 0.000 0.551 164 Q N -0.246 119.573 119.800 0.031 0.000 2.119 164 Q HA 0.146 4.486 4.340 0.000 0.000 0.201 164 Q C 2.663 178.671 176.000 0.013 0.000 0.972 164 Q CA 0.693 56.508 55.803 0.020 0.000 0.847 164 Q CB -0.243 28.505 28.738 0.017 0.000 0.903 164 Q HN 0.478 nan 8.270 nan 0.000 0.433 165 L N -0.689 120.542 121.223 0.014 0.000 1.994 165 L HA -0.193 4.147 4.340 0.000 0.000 0.208 165 L C 2.173 179.039 176.870 -0.007 0.000 1.071 165 L CA 0.881 55.718 54.840 -0.004 0.000 0.745 165 L CB -0.667 41.380 42.059 -0.021 0.000 0.892 165 L HN 0.119 nan 8.230 nan 0.000 0.431 166 V N 0.255 120.171 119.914 0.003 0.000 2.220 166 V HA -0.343 3.777 4.120 0.000 0.000 0.246 166 V C 2.805 178.900 176.094 0.001 0.000 1.049 166 V CA 1.983 64.285 62.300 0.004 0.000 1.003 166 V CB -1.202 30.635 31.823 0.023 0.000 0.634 166 V HN 0.499 nan 8.190 nan 0.000 0.444 167 A N 0.659 123.484 122.820 0.009 0.000 1.903 167 A HA -0.240 4.080 4.320 0.000 0.000 0.219 167 A C 2.422 180.005 177.584 -0.001 0.000 1.191 167 A CA 2.575 54.614 52.037 0.004 0.000 0.638 167 A CB -1.525 17.482 19.000 0.011 0.000 0.823 167 A HN 0.612 nan 8.150 nan 0.000 0.451 168 G N -1.364 107.435 108.800 -0.001 0.000 2.446 168 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 168 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 168 G C 1.610 176.505 174.900 -0.008 0.000 1.168 168 G CA 1.424 46.521 45.100 -0.004 0.000 0.771 168 G HN 0.565 nan 8.290 nan 0.000 0.551 169 Q N 0.465 120.258 119.800 -0.011 0.000 2.030 169 Q HA -0.034 4.306 4.340 0.000 0.000 0.204 169 Q C 2.506 178.497 176.000 -0.014 0.000 0.986 169 Q CA 1.414 57.208 55.803 -0.015 0.000 0.843 169 Q CB -0.462 28.265 28.738 -0.018 0.000 0.904 169 Q HN 0.573 nan 8.270 nan 0.000 0.420 170 I N -0.282 120.279 120.570 -0.015 0.000 2.399 170 I HA -0.297 3.874 4.170 0.000 0.000 0.254 170 I C 2.025 178.134 176.117 -0.014 0.000 1.146 170 I CA 0.865 62.155 61.300 -0.017 0.000 1.412 170 I CB -0.237 37.751 38.000 -0.019 0.000 1.076 170 I HN 0.335 nan 8.210 nan 0.000 0.432 171 M N 0.189 119.783 119.600 -0.011 0.000 2.200 171 M HA -0.164 4.316 4.480 0.000 0.000 0.265 171 M C 2.074 178.368 176.300 -0.009 0.000 1.066 171 M CA 1.811 57.105 55.300 -0.009 0.000 1.127 171 M CB -0.322 32.274 32.600 -0.006 0.000 1.379 171 M HN 0.081 nan 8.290 nan 0.000 0.420 172 Q N -0.414 119.380 119.800 -0.009 0.000 2.472 172 Q HA 0.042 4.382 4.340 0.000 0.000 0.208 172 Q C 0.618 176.612 176.000 -0.009 0.000 0.958 172 Q CA 0.503 56.300 55.803 -0.009 0.000 0.932 172 Q CB -0.095 28.637 28.738 -0.009 0.000 1.007 172 Q HN 0.566 nan 8.270 nan 0.000 0.508 173 S N -0.589 115.104 115.700 -0.011 0.000 2.645 173 S HA 0.227 4.697 4.470 0.000 0.000 0.266 173 S C -1.944 172.650 174.600 -0.010 0.000 1.258 173 S CA -1.338 56.855 58.200 -0.011 0.000 0.990 173 S CB 0.872 64.064 63.200 -0.014 0.000 0.967 173 S HN -0.191 nan 8.310 nan 0.000 0.556 174 P HA 0.024 nan 4.420 nan 0.000 0.216 174 P C 1.384 178.678 177.300 -0.009 0.000 1.150 174 P CA 1.722 64.817 63.100 -0.008 0.000 0.837 174 P CB -0.258 31.437 31.700 -0.007 0.000 0.786 175 A N -0.377 122.436 122.820 -0.012 0.000 2.172 175 A HA -0.002 4.318 4.320 0.000 0.000 0.216 175 A C 2.323 179.899 177.584 -0.014 0.000 1.154 175 A CA 1.558 53.587 52.037 -0.014 0.000 0.701 175 A CB -1.719 17.270 19.000 -0.019 0.000 0.789 175 A HN 0.260 nan 8.150 nan 0.000 0.465 176 G N -0.474 108.318 108.800 -0.012 0.000 2.545 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 176 G C 1.325 176.219 174.900 -0.009 0.000 1.218 176 G CA 1.148 46.242 45.100 -0.011 0.000 0.787 176 G HN 0.496 nan 8.290 nan 0.000 0.571 177 Q N 0.607 120.403 119.800 -0.008 0.000 2.541 177 Q HA 0.105 4.446 4.340 0.000 0.000 0.215 177 Q C 1.067 177.062 176.000 -0.007 0.000 0.977 177 Q CA 0.288 56.087 55.803 -0.007 0.000 0.934 177 Q CB -0.464 28.271 28.738 -0.006 0.000 0.988 177 Q HN 0.382 nan 8.270 nan 0.000 0.521 178 T N 0.701 115.250 114.554 -0.009 0.000 2.904 178 T HA 0.062 4.412 4.350 0.000 0.000 0.290 178 T C 1.129 175.823 174.700 -0.010 0.000 1.018 178 T CA -0.585 61.510 62.100 -0.009 0.000 1.075 178 T CB 1.025 69.887 68.868 -0.011 0.000 0.986 178 T HN 0.077 nan 8.240 nan 0.000 0.523 179 Q N 1.230 121.025 119.800 -0.009 0.000 2.119 179 Q HA -0.103 4.237 4.340 0.000 0.000 0.201 179 Q C 2.297 178.290 176.000 -0.013 0.000 0.972 179 Q CA 1.622 57.420 55.803 -0.009 0.000 0.847 179 Q CB -0.152 28.581 28.738 -0.007 0.000 0.903 179 Q HN 0.715 nan 8.270 nan 0.000 0.433 180 Q N -0.350 119.441 119.800 -0.015 0.000 2.079 180 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 180 Q C 2.132 178.116 176.000 -0.026 0.000 0.974 180 Q CA 1.219 57.010 55.803 -0.021 0.000 0.840 180 Q CB -0.369 28.356 28.738 -0.021 0.000 0.898 180 Q HN 0.460 nan 8.270 nan 0.000 0.430 181 G N 1.198 109.985 108.800 -0.023 0.000 2.545 181 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 181 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 181 G C 1.244 176.131 174.900 -0.022 0.000 1.218 181 G CA 1.085 46.170 45.100 -0.024 0.000 0.787 181 G HN 0.294 nan 8.290 nan 0.000 0.571 182 Q N 0.207 119.997 119.800 -0.016 0.000 2.112 182 Q HA -0.084 4.256 4.340 0.000 0.000 0.206 182 Q C 2.901 178.893 176.000 -0.013 0.000 0.987 182 Q CA 1.737 57.533 55.803 -0.012 0.000 0.858 182 Q CB -0.313 28.420 28.738 -0.009 0.000 0.905 182 Q HN 0.510 nan 8.270 nan 0.000 0.420 183 A N -0.064 122.746 122.820 -0.017 0.000 2.014 183 A HA -0.107 4.213 4.320 0.000 0.000 0.218 183 A C 1.923 179.491 177.584 -0.027 0.000 1.163 183 A CA 0.766 52.792 52.037 -0.018 0.000 0.652 183 A CB -0.343 18.646 19.000 -0.019 0.000 0.808 183 A HN 0.326 nan 8.150 nan 0.000 0.449 184 L N -0.282 120.920 121.223 -0.036 0.000 2.044 184 L HA 0.035 4.375 4.340 0.000 0.000 0.205 184 L C 2.743 179.594 176.870 -0.032 0.000 1.075 184 L CA 2.001 56.810 54.840 -0.052 0.000 0.747 184 L CB -0.848 41.172 42.059 -0.065 0.000 0.903 184 L HN 0.325 nan 8.230 nan 0.000 0.435 185 A N -0.481 122.326 122.820 -0.021 0.000 1.917 185 A HA -0.205 4.115 4.320 0.000 0.000 0.219 185 A C 2.441 180.026 177.584 0.002 0.000 1.182 185 A CA 2.059 54.092 52.037 -0.008 0.000 0.633 185 A CB -1.195 17.801 19.000 -0.007 0.000 0.819 185 A HN 0.566 nan 8.150 nan 0.000 0.448 186 A N -0.981 121.838 122.820 -0.001 0.000 1.877 186 A HA -0.111 4.210 4.320 0.000 0.000 0.216 186 A C 2.326 179.918 177.584 0.014 0.000 1.186 186 A CA 2.401 54.441 52.037 0.006 0.000 0.620 186 A CB -1.428 17.573 19.000 0.002 0.000 0.822 186 A HN 0.449 nan 8.150 nan 0.000 0.443 187 T N 0.521 115.078 114.554 0.005 0.000 2.665 187 T HA -0.125 4.225 4.350 0.000 0.000 0.268 187 T C 2.219 176.955 174.700 0.060 0.000 1.035 187 T CA 1.981 64.091 62.100 0.017 0.000 1.151 187 T CB -0.605 68.243 68.868 -0.032 0.000 0.862 187 T HN 0.637 nan 8.240 nan 0.000 0.438 188 A N 1.846 124.697 122.820 0.051 0.000 1.865 188 A HA -0.185 4.135 4.320 0.000 0.000 0.217 188 A C 2.166 179.791 177.584 0.069 0.000 1.191 188 A CA 2.007 54.093 52.037 0.082 0.000 0.623 188 A CB -1.088 17.942 19.000 0.051 0.000 0.826 188 A HN 0.625 nan 8.150 nan 0.000 0.444 189 N N -0.701 118.025 118.700 0.043 0.000 2.258 189 N HA -0.136 4.604 4.740 0.000 0.000 0.187 189 N C 1.654 177.189 175.510 0.042 0.000 1.012 189 N CA 0.706 53.778 53.050 0.035 0.000 0.870 189 N CB -0.212 38.289 38.487 0.023 0.000 0.977 189 N HN 0.535 nan 8.380 nan 0.000 0.434 190 G N 0.348 109.179 108.800 0.051 0.000 2.484 190 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 190 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 190 G C 0.456 175.395 174.900 0.065 0.000 1.130 190 G CA 0.104 45.236 45.100 0.055 0.000 0.784 190 G HN 0.093 nan 8.290 nan 0.000 0.543 191 I N 2.612 123.230 120.570 0.079 0.000 2.421 191 I HA 0.159 4.329 4.170 0.000 0.000 0.291 191 I C -0.479 175.672 176.117 0.057 0.000 1.089 191 I CA -0.845 60.500 61.300 0.074 0.000 1.354 191 I CB 0.673 38.718 38.000 0.075 0.000 1.413 191 I HN -0.090 nan 8.210 nan 0.000 0.513 192 D N 3.730 124.162 120.400 0.053 0.000 2.361 192 D HA 0.085 4.725 4.640 0.000 0.000 0.239 192 D C 1.271 177.603 176.300 0.054 0.000 1.200 192 D CA -0.093 53.934 54.000 0.045 0.000 0.915 192 D CB 0.598 41.422 40.800 0.040 0.000 1.170 192 D HN 0.424 nan 8.370 nan 0.000 0.444 193 S N 0.574 116.296 115.700 0.037 0.000 2.359 193 S HA -0.183 4.287 4.470 0.000 0.000 0.224 193 S C 1.314 175.953 174.600 0.065 0.000 1.035 193 S CA 1.185 59.409 58.200 0.039 0.000 1.018 193 S CB -0.356 62.844 63.200 0.000 0.000 0.876 193 S HN 0.590 nan 8.310 nan 0.000 0.448 194 N N 1.498 120.213 118.700 0.026 0.000 2.485 194 N HA -0.022 4.718 4.740 0.000 0.000 0.199 194 N C -0.552 175.121 175.510 0.273 0.000 1.236 194 N CA 0.237 53.304 53.050 0.028 0.000 0.852 194 N CB -0.845 37.596 38.487 -0.076 0.000 1.018 194 N HN 0.094 nan 8.380 nan 0.000 0.457 195 T N 1.329 116.021 114.554 0.229 0.000 2.769 195 T HA 0.004 4.354 4.350 0.000 0.000 0.293 195 T C 0.277 175.104 174.700 0.212 0.000 0.931 195 T CA -0.241 61.965 62.100 0.176 0.000 1.139 195 T CB 0.803 69.717 68.868 0.077 0.000 0.881 195 T HN 0.161 nan 8.240 nan 0.000 0.532 196 K N 3.293 123.768 120.400 0.126 0.000 2.382 196 K HA 0.084 4.404 4.320 0.000 0.000 0.286 196 K C 0.699 177.178 176.600 -0.202 0.000 1.062 196 K CA -0.286 55.887 56.287 -0.190 0.000 1.000 196 K CB 0.160 32.548 32.500 -0.186 0.000 0.954 196 K HN 0.422 nan 8.250 nan 0.000 0.470 197 I N 3.603 124.019 120.570 -0.256 0.000 3.226 197 I HA 0.068 4.238 4.170 0.000 0.000 0.277 197 I C 0.033 176.065 176.117 -0.142 0.000 1.243 197 I CA 0.575 61.781 61.300 -0.157 0.000 1.459 197 I CB 0.329 38.278 38.000 -0.086 0.000 1.093 197 I HN 0.694 nan 8.210 nan 0.000 0.453 198 A N -1.252 121.414 122.820 -0.256 0.000 2.590 198 A HA 0.627 4.948 4.320 0.000 0.000 0.294 198 A C -1.335 176.041 177.584 -0.347 0.000 1.046 198 A CA -0.505 51.380 52.037 -0.253 0.000 0.684 198 A CB 0.614 19.520 19.000 -0.157 0.000 1.279 198 A HN 0.276 nan 8.150 nan 0.000 0.415 199 H N -0.151 118.615 119.070 -0.508 0.000 3.086 199 H HA 0.701 5.257 4.556 0.000 0.000 0.353 199 H C -2.097 173.015 175.328 -0.359 0.000 1.134 199 H CA -0.502 55.289 56.048 -0.428 0.000 1.248 199 H CB 1.017 30.552 29.762 -0.377 0.000 1.878 199 H HN 0.664 nan 8.280 nan 0.000 0.527 200 L N 4.676 125.683 121.223 -0.359 0.000 2.466 200 L HA 0.496 4.836 4.340 0.000 0.000 0.258 200 L C -1.232 175.461 176.870 -0.295 0.000 0.973 200 L CA -0.717 54.022 54.840 -0.167 0.000 0.826 200 L CB 2.131 44.055 42.059 -0.225 0.000 1.372 200 L HN 0.864 nan 8.230 nan 0.000 0.409 201 N N 1.056 119.677 118.700 -0.131 0.000 2.555 201 N HA 0.765 5.505 4.740 0.000 0.000 0.265 201 N C -1.147 174.316 175.510 -0.077 0.000 1.135 201 N CA -0.339 52.628 53.050 -0.138 0.000 0.925 201 N CB 2.558 41.035 38.487 -0.017 0.000 1.662 201 N HN 0.779 nan 8.380 nan 0.000 0.489 202 G N 0.939 109.689 108.800 -0.083 0.000 2.473 202 G HA2 0.263 4.223 3.960 0.000 0.000 0.298 202 G HA3 0.263 4.223 3.960 0.000 0.000 0.298 202 G C -2.064 172.950 174.900 0.190 0.000 1.575 202 G CA -0.808 44.333 45.100 0.067 0.000 0.846 202 G HN 0.603 nan 8.290 nan 0.000 0.585 203 N N 0.765 119.537 118.700 0.120 0.000 2.399 203 N HA 0.687 5.427 4.740 0.000 0.000 0.295 203 N C -0.732 174.731 175.510 -0.078 0.000 1.048 203 N CA -0.433 52.584 53.050 -0.056 0.000 0.886 203 N CB 2.343 40.816 38.487 -0.024 0.000 1.185 203 N HN 0.582 nan 8.380 nan 0.000 0.487 204 Q N 0.738 120.308 119.800 -0.383 0.000 2.391 204 Q HA 0.397 4.737 4.340 0.000 0.000 0.279 204 Q C -2.039 173.714 176.000 -0.412 0.000 1.028 204 Q CA -0.485 55.098 55.803 -0.366 0.000 0.836 204 Q CB 1.406 29.708 28.738 -0.726 0.000 1.414 204 Q HN 0.532 nan 8.270 nan 0.000 0.397 205 W N 1.213 122.406 121.300 -0.178 0.000 2.375 205 W HA 0.805 5.465 4.660 0.000 0.000 0.336 205 W C 0.624 176.841 176.519 -0.503 0.000 1.160 205 W CA 0.008 57.192 57.345 -0.269 0.000 1.266 205 W CB 2.011 31.352 29.460 -0.199 0.000 1.195 205 W HN 0.707 nan 8.180 nan 0.000 0.599 206 G N 1.082 109.613 108.800 -0.448 0.000 2.672 206 G HA2 0.790 4.750 3.960 0.000 0.000 0.292 206 G HA3 0.790 4.750 3.960 0.000 0.000 0.292 206 G C -2.217 172.190 174.900 -0.821 0.000 1.375 206 G CA -0.691 44.113 45.100 -0.493 0.000 0.890 206 G HN 0.232 nan 8.290 nan 0.000 0.476 207 F N -0.838 119.148 119.950 0.061 0.000 2.613 207 F HA 0.894 5.422 4.527 0.000 0.000 0.314 207 F C 0.648 176.449 175.800 0.002 0.000 1.075 207 F CA -0.212 57.798 58.000 0.017 0.000 0.945 207 F CB 2.654 41.736 39.000 0.136 0.000 1.310 207 F HN 0.924 nan 8.300 nan 0.000 0.467 208 G N -0.153 108.743 108.800 0.161 0.000 2.488 208 G HA2 0.522 4.482 3.960 0.000 0.000 0.301 208 G HA3 0.522 4.482 3.960 0.000 0.000 0.301 208 G C -2.369 172.619 174.900 0.147 0.000 1.339 208 G CA -0.834 44.325 45.100 0.097 0.000 0.803 208 G HN 0.801 nan 8.290 nan 0.000 0.482 209 W N 0.115 121.414 121.300 -0.003 0.000 3.038 209 W HA 0.788 5.449 4.660 0.000 0.000 0.347 209 W C -1.272 175.200 176.519 -0.078 0.000 1.219 209 W CA -0.709 56.646 57.345 0.017 0.000 1.142 209 W CB 1.323 30.847 29.460 0.107 0.000 1.484 209 W HN 0.930 nan 8.180 nan 0.000 0.586 210 N N 0.747 119.548 118.700 0.169 0.000 2.710 210 N HA 0.667 5.407 4.740 0.000 0.000 0.257 210 N C -1.888 173.794 175.510 0.286 0.000 1.327 210 N CA -0.454 52.535 53.050 -0.102 0.000 0.861 210 N CB 1.764 40.114 38.487 -0.228 0.000 1.532 210 N HN 0.809 nan 8.380 nan 0.000 0.499 211 A N -0.442 122.509 122.820 0.218 0.000 2.483 211 A HA 1.006 5.327 4.320 0.000 0.000 0.286 211 A C -0.445 177.226 177.584 0.146 0.000 1.207 211 A CA -0.275 51.928 52.037 0.277 0.000 0.764 211 A CB 1.472 20.726 19.000 0.423 0.000 1.341 211 A HN 1.148 nan 8.150 nan 0.000 0.428 212 G N -0.989 107.904 108.800 0.154 0.000 2.703 212 G HA2 0.568 4.528 3.960 0.000 0.000 0.294 212 G HA3 0.568 4.528 3.960 0.000 0.000 0.294 212 G C -1.778 173.157 174.900 0.059 0.000 1.451 212 G CA -0.363 44.791 45.100 0.090 0.000 0.869 212 G HN 0.705 nan 8.290 nan 0.000 0.516 213 I N 1.845 122.408 120.570 -0.011 0.000 2.517 213 I HA 0.212 4.383 4.170 0.000 0.000 0.280 213 I C -0.762 175.267 176.117 -0.147 0.000 1.061 213 I CA -0.590 60.592 61.300 -0.197 0.000 1.091 213 I CB 1.763 39.647 38.000 -0.195 0.000 1.205 213 I HN 0.387 nan 8.210 nan 0.000 0.459 214 L N 7.728 128.861 121.223 -0.150 0.000 2.350 214 L HA 0.436 4.776 4.340 0.000 0.000 0.275 214 L C -1.392 175.551 176.870 0.121 0.000 1.099 214 L CA 0.170 55.013 54.840 0.005 0.000 0.808 214 L CB 0.796 42.864 42.059 0.015 0.000 1.149 214 L HN 0.493 nan 8.230 nan 0.000 0.442 215 Y N 4.676 125.037 120.300 0.100 0.000 2.433 215 Y HA 0.480 5.030 4.550 0.000 0.000 0.337 215 Y C -1.274 174.794 175.900 0.280 0.000 1.026 215 Y CA -0.834 57.424 58.100 0.264 0.000 1.037 215 Y CB 1.585 40.185 38.460 0.233 0.000 1.245 215 Y HN 0.784 nan 8.280 nan 0.000 0.443 216 E N 6.153 126.762 120.200 0.682 0.000 2.292 216 E HA 0.261 4.611 4.350 0.000 0.000 0.272 216 E C -1.009 175.749 176.600 0.262 0.000 0.881 216 E CA -0.821 55.761 56.400 0.302 0.000 0.754 216 E CB 2.578 32.394 29.700 0.192 0.000 1.201 216 E HN 0.748 nan 8.360 nan 0.000 0.425 217 L N 0.853 122.156 121.223 0.133 0.000 2.209 217 L HA 0.032 4.373 4.340 0.000 0.000 0.207 217 L C 0.254 177.180 176.870 0.094 0.000 1.094 217 L CA 1.454 56.360 54.840 0.110 0.000 0.790 217 L CB -0.474 41.626 42.059 0.068 0.000 0.932 217 L HN 0.730 nan 8.230 nan 0.000 0.447 218 D N -3.725 116.728 120.400 0.088 0.000 2.970 218 D HA 0.104 4.744 4.640 0.000 0.000 0.344 218 D C -0.243 176.092 176.300 0.059 0.000 1.365 218 D CA -0.726 53.310 54.000 0.061 0.000 0.910 218 D CB 0.624 41.453 40.800 0.048 0.000 1.445 218 D HN -0.397 nan 8.370 nan 0.000 0.532 219 K N -0.669 119.754 120.400 0.038 0.000 2.708 219 K HA 0.421 4.742 4.320 0.000 0.000 0.219 219 K C -0.209 176.420 176.600 0.048 0.000 1.068 219 K CA -0.014 56.290 56.287 0.028 0.000 1.212 219 K CB -0.423 32.077 32.500 -0.001 0.000 0.978 219 K HN 0.322 nan 8.250 nan 0.000 0.475 220 N N -0.381 118.365 118.700 0.076 0.000 2.036 220 N HA 0.090 4.830 4.740 0.000 0.000 0.228 220 N C -1.000 174.567 175.510 0.094 0.000 1.368 220 N CA -0.062 53.048 53.050 0.101 0.000 0.846 220 N CB 0.766 39.285 38.487 0.053 0.000 1.145 220 N HN 0.059 nan 8.380 nan 0.000 0.502 221 N N 1.198 119.955 118.700 0.096 0.000 2.336 221 N HA 0.393 5.133 4.740 0.000 0.000 0.290 221 N C -0.923 174.627 175.510 0.067 0.000 1.058 221 N CA -0.266 52.822 53.050 0.063 0.000 0.865 221 N CB 2.578 41.135 38.487 0.117 0.000 1.581 221 N HN 0.117 nan 8.380 nan 0.000 0.480 222 R N 0.321 120.759 120.500 -0.104 0.000 2.663 222 R HA 0.552 4.892 4.340 0.000 0.000 0.267 222 R C -1.801 174.231 176.300 -0.446 0.000 1.038 222 R CA -0.855 55.206 56.100 -0.065 0.000 0.886 222 R CB 1.293 31.605 30.300 0.020 0.000 1.249 222 R HN 0.347 nan 8.270 nan 0.000 0.463 223 Y N -0.125 120.193 120.300 0.030 0.000 2.492 223 Y HA 0.810 5.360 4.550 0.000 0.000 0.346 223 Y C -0.378 175.572 175.900 0.083 0.000 0.997 223 Y CA -0.744 57.384 58.100 0.046 0.000 1.025 223 Y CB 2.804 41.268 38.460 0.007 0.000 1.263 223 Y HN 0.981 nan 8.280 nan 0.000 0.454 224 A N 1.993 124.925 122.820 0.187 0.000 2.527 224 A HA 0.881 5.201 4.320 0.000 0.000 0.293 224 A C -2.271 175.406 177.584 0.154 0.000 1.117 224 A CA -0.748 51.371 52.037 0.138 0.000 0.723 224 A CB 1.894 20.939 19.000 0.075 0.000 1.313 224 A HN 0.710 nan 8.150 nan 0.000 0.411 225 L N 1.403 122.709 121.223 0.138 0.000 2.457 225 L HA 0.635 4.975 4.340 0.000 0.000 0.266 225 L C 0.015 176.994 176.870 0.182 0.000 0.979 225 L CA 0.247 55.208 54.840 0.202 0.000 0.857 225 L CB 1.675 43.863 42.059 0.216 0.000 1.213 225 L HN 0.943 nan 8.230 nan 0.000 0.418 226 T N 1.231 115.882 114.554 0.162 0.000 2.945 226 T HA 0.650 5.000 4.350 0.000 0.000 0.286 226 T C -1.018 173.639 174.700 -0.072 0.000 1.025 226 T CA -0.576 61.555 62.100 0.053 0.000 1.039 226 T CB 1.728 70.592 68.868 -0.008 0.000 1.068 226 T HN 0.466 nan 8.240 nan 0.000 0.497 227 Y N 0.482 120.565 120.300 -0.362 0.000 2.433 227 Y HA 0.579 5.129 4.550 0.000 0.000 0.337 227 Y C -0.852 174.686 175.900 -0.603 0.000 1.026 227 Y CA -1.265 56.387 58.100 -0.747 0.000 1.037 227 Y CB 1.767 39.617 38.460 -1.017 0.000 1.245 227 Y HN 0.802 nan 8.280 nan 0.000 0.443 228 R N 3.719 123.346 120.500 -1.456 0.000 2.437 228 R HA 0.497 4.837 4.340 0.000 0.000 0.310 228 R C -0.411 174.876 176.300 -1.689 0.000 0.955 228 R CA -0.714 54.647 56.100 -1.232 0.000 0.851 228 R CB 1.704 31.604 30.300 -0.667 0.000 1.161 228 R HN 0.863 nan 8.270 nan 0.000 0.446 229 S N 1.450 116.260 115.700 -1.484 0.000 2.603 229 S HA 0.074 4.544 4.470 0.000 0.000 0.268 229 S C 0.282 174.548 174.600 -0.558 0.000 1.317 229 S CA -0.786 56.773 58.200 -1.070 0.000 1.012 229 S CB 1.389 63.926 63.200 -1.104 0.000 0.926 229 S HN 0.650 nan 8.310 nan 0.000 0.539 230 E N 0.076 120.094 120.200 -0.304 0.000 2.422 230 E HA 0.326 4.676 4.350 0.000 0.000 0.260 230 E C -1.278 175.215 176.600 -0.178 0.000 1.108 230 E CA -0.497 55.781 56.400 -0.202 0.000 0.943 230 E CB 0.538 30.187 29.700 -0.085 0.000 0.961 230 E HN 0.500 nan 8.360 nan 0.000 0.443 231 V N 4.075 123.888 119.914 -0.168 0.000 2.488 231 V HA 0.234 4.354 4.120 0.000 0.000 0.293 231 V C -0.633 175.393 176.094 -0.113 0.000 1.027 231 V CA -0.819 61.402 62.300 -0.131 0.000 0.862 231 V CB 1.618 33.345 31.823 -0.161 0.000 1.008 231 V HN 0.620 nan 8.190 nan 0.000 0.428 232 K N 5.234 125.601 120.400 -0.054 0.000 2.172 232 K HA 0.699 5.019 4.320 0.000 0.000 0.276 232 K C -0.946 175.607 176.600 -0.078 0.000 1.013 232 K CA -0.459 55.806 56.287 -0.036 0.000 0.913 232 K CB 2.046 34.556 32.500 0.016 0.000 1.055 232 K HN 0.516 nan 8.250 nan 0.000 0.461 233 I N 2.734 123.244 120.570 -0.100 0.000 2.439 233 I HA 0.117 4.287 4.170 0.000 0.000 0.285 233 I C -0.827 175.191 176.117 -0.165 0.000 1.021 233 I CA -0.771 60.380 61.300 -0.249 0.000 1.091 233 I CB 1.808 39.519 38.000 -0.482 0.000 1.242 233 I HN 0.417 nan 8.210 nan 0.000 0.439 234 D N 7.421 127.743 120.400 -0.129 0.000 2.479 234 D HA 0.260 4.900 4.640 0.000 0.000 0.218 234 D C -0.302 175.991 176.300 -0.010 0.000 1.131 234 D CA -0.117 53.896 54.000 0.022 0.000 0.916 234 D CB 0.524 41.373 40.800 0.082 0.000 1.022 234 D HN 0.126 nan 8.370 nan 0.000 0.515 235 F N 1.586 121.542 119.950 0.011 0.000 2.529 235 F HA 0.061 4.588 4.527 0.000 0.000 0.365 235 F C 1.358 177.106 175.800 -0.085 0.000 1.102 235 F CA -0.101 57.876 58.000 -0.039 0.000 1.271 235 F CB 0.728 39.688 39.000 -0.066 0.000 1.120 235 F HN -0.074 nan 8.300 nan 0.000 0.579 236 K N 2.920 123.345 120.400 0.041 0.000 2.478 236 K HA 0.544 4.864 4.320 0.000 0.000 0.236 236 K C -0.395 176.129 176.600 -0.127 0.000 1.021 236 K CA -0.223 55.929 56.287 -0.225 0.000 1.010 236 K CB 0.605 33.031 32.500 -0.123 0.000 1.331 236 K HN 0.673 nan 8.250 nan 0.000 0.470 237 G N 1.760 110.474 108.800 -0.143 0.000 3.175 237 G HA2 0.318 4.278 3.960 0.000 0.000 0.255 237 G HA3 0.318 4.278 3.960 0.000 0.000 0.255 237 G C -1.193 173.684 174.900 -0.039 0.000 1.352 237 G CA -1.059 44.012 45.100 -0.050 0.000 1.037 237 G HN 0.523 nan 8.290 nan 0.000 0.556 238 N N -0.367 118.339 118.700 0.010 0.000 2.422 238 N HA 0.462 5.202 4.740 0.000 0.000 0.266 238 N C -1.313 174.250 175.510 0.090 0.000 1.007 238 N CA -0.324 52.744 53.050 0.031 0.000 0.941 238 N CB 1.642 40.130 38.487 0.002 0.000 1.115 238 N HN 0.502 nan 8.380 nan 0.000 0.492 239 Y N 1.487 121.779 120.300 -0.014 0.000 2.549 239 Y HA 0.758 5.308 4.550 0.000 0.000 0.339 239 Y C -0.271 175.614 175.900 -0.024 0.000 1.053 239 Y CA -0.575 57.523 58.100 -0.003 0.000 1.105 239 Y CB 1.382 39.845 38.460 0.004 0.000 1.258 239 Y HN 0.671 nan 8.280 nan 0.000 0.478 240 S N 1.957 116.778 115.700 -1.464 0.000 2.645 240 S HA 0.588 5.058 4.470 0.000 0.000 0.268 240 S C -1.492 172.580 174.600 -0.879 0.000 1.110 240 S CA -0.549 57.111 58.200 -0.901 0.000 0.823 240 S CB 0.878 63.805 63.200 -0.455 0.000 1.091 240 S HN 1.163 nan 8.310 nan 0.000 0.466 241 S N -0.236 115.221 115.700 -0.404 0.000 2.543 241 S HA 0.535 5.005 4.470 0.000 0.000 0.271 241 S C -1.247 173.275 174.600 -0.130 0.000 1.148 241 S CA -0.539 57.524 58.200 -0.229 0.000 0.914 241 S CB 1.627 64.778 63.200 -0.081 0.000 1.096 241 S HN 0.641 nan 8.310 nan 0.000 0.471 242 D N 2.610 122.942 120.400 -0.113 0.000 2.340 242 D HA 0.228 4.868 4.640 0.000 0.000 0.220 242 D C 0.484 176.762 176.300 -0.038 0.000 1.039 242 D CA 0.257 54.220 54.000 -0.062 0.000 0.866 242 D CB 0.055 40.829 40.800 -0.043 0.000 0.913 242 D HN 0.463 nan 8.370 nan 0.000 0.523 243 L N 1.139 122.317 121.223 -0.075 0.000 2.439 243 L HA 0.065 4.405 4.340 0.000 0.000 0.269 243 L C 1.044 177.957 176.870 0.072 0.000 1.179 243 L CA -0.374 54.402 54.840 -0.107 0.000 0.828 243 L CB 0.457 42.290 42.059 -0.376 0.000 1.106 243 L HN -0.044 nan 8.230 nan 0.000 0.467 244 N N 2.335 121.184 118.700 0.250 0.000 2.412 244 N HA -0.080 4.660 4.740 0.000 0.000 0.254 244 N C 0.867 176.590 175.510 0.354 0.000 1.232 244 N CA 0.453 53.682 53.050 0.299 0.000 0.880 244 N CB 0.661 39.352 38.487 0.340 0.000 1.076 244 N HN 0.477 nan 8.380 nan 0.000 0.458 245 R N 2.784 123.410 120.500 0.211 0.000 2.377 245 R HA -0.071 4.269 4.340 0.000 0.000 0.207 245 R C 1.324 177.748 176.300 0.207 0.000 1.075 245 R CA 0.969 57.183 56.100 0.189 0.000 1.035 245 R CB -0.158 30.213 30.300 0.119 0.000 0.857 245 R HN 0.659 nan 8.270 nan 0.000 0.475 246 A N -0.449 122.497 122.820 0.210 0.000 2.209 246 A HA -0.061 4.259 4.320 0.000 0.000 0.212 246 A C 1.121 178.783 177.584 0.130 0.000 1.158 246 A CA 0.629 52.733 52.037 0.112 0.000 0.742 246 A CB -0.186 18.802 19.000 -0.020 0.000 0.790 246 A HN 0.307 nan 8.150 nan 0.000 0.472 247 F N -0.268 119.781 119.950 0.166 0.000 2.776 247 F HA 0.108 4.635 4.527 0.000 0.000 0.300 247 F C 1.769 177.721 175.800 0.254 0.000 1.116 247 F CA 0.196 58.314 58.000 0.197 0.000 1.375 247 F CB -0.589 38.476 39.000 0.109 0.000 1.109 247 F HN 0.260 nan 8.300 nan 0.000 0.585 248 N N 0.252 119.161 118.700 0.348 0.000 2.348 248 N HA -0.154 4.587 4.740 0.000 0.000 0.185 248 N C 0.515 176.086 175.510 0.102 0.000 1.019 248 N CA 0.856 54.028 53.050 0.204 0.000 0.880 248 N CB -0.082 38.488 38.487 0.139 0.000 0.965 248 N HN 0.189 nan 8.380 nan 0.000 0.437 249 N N -0.669 118.019 118.700 -0.021 0.000 2.517 249 N HA 0.082 4.822 4.740 0.000 0.000 0.285 249 N C -0.659 174.691 175.510 -0.266 0.000 1.528 249 N CA 0.008 52.970 53.050 -0.147 0.000 0.892 249 N CB 0.536 38.909 38.487 -0.189 0.000 1.356 249 N HN 0.273 nan 8.380 nan 0.000 0.495 250 Y N -0.067 120.255 120.300 0.036 0.000 2.458 250 Y HA 0.254 4.805 4.550 0.000 0.000 0.256 250 Y C 1.679 177.594 175.900 0.024 0.000 1.159 250 Y CA 0.082 58.196 58.100 0.024 0.000 1.261 250 Y CB 0.615 39.089 38.460 0.024 0.000 1.119 250 Y HN 0.181 nan 8.280 nan 0.000 0.524 251 G N 0.913 109.803 108.800 0.150 0.000 2.212 251 G HA2 -0.256 3.704 3.960 0.000 0.000 0.255 251 G HA3 -0.256 3.704 3.960 0.000 0.000 0.255 251 G C -0.538 174.419 174.900 0.095 0.000 1.062 251 G CA -0.286 44.869 45.100 0.093 0.000 0.815 251 G HN 0.137 nan 8.290 nan 0.000 0.497 252 L N -0.809 120.491 121.223 0.128 0.000 2.399 252 L HA 0.525 4.866 4.340 0.000 0.000 0.266 252 L C -0.590 176.318 176.870 0.063 0.000 1.114 252 L CA -2.047 52.851 54.840 0.098 0.000 0.804 252 L CB 0.376 42.513 42.059 0.131 0.000 1.146 252 L HN -0.113 nan 8.230 nan 0.000 0.451 253 P HA -0.030 nan 4.420 nan 0.000 0.236 253 P C 0.206 177.514 177.300 0.014 0.000 1.172 253 P CA 0.331 63.435 63.100 0.008 0.000 0.759 253 P CB 0.004 31.702 31.700 -0.003 0.000 0.843 254 I N 0.086 120.681 120.570 0.042 0.000 2.836 254 I HA 0.193 4.363 4.170 0.000 0.000 0.285 254 I C -2.214 173.943 176.117 0.067 0.000 1.174 254 I CA -2.650 58.678 61.300 0.047 0.000 1.405 254 I CB -0.051 37.972 38.000 0.039 0.000 1.385 254 I HN -0.183 nan 8.210 nan 0.000 0.594 255 P HA 0.189 nan 4.420 nan 0.000 0.274 255 P C -1.088 176.311 177.300 0.166 0.000 1.256 255 P CA -0.352 62.858 63.100 0.183 0.000 0.795 255 P CB 0.260 32.171 31.700 0.352 0.000 1.038 256 T N 1.180 115.846 114.554 0.188 0.000 2.769 256 T HA 0.365 4.715 4.350 0.000 0.000 0.293 256 T C 0.380 175.230 174.700 0.249 0.000 0.931 256 T CA -0.093 62.115 62.100 0.180 0.000 1.139 256 T CB -0.186 68.746 68.868 0.106 0.000 0.881 256 T HN 0.417 nan 8.240 nan 0.000 0.532 257 A N 3.329 126.249 122.820 0.167 0.000 2.366 257 A HA 0.541 4.861 4.320 0.000 0.000 0.249 257 A C 1.224 178.891 177.584 0.139 0.000 1.084 257 A CA -0.301 51.810 52.037 0.124 0.000 0.794 257 A CB 0.196 19.268 19.000 0.122 0.000 1.034 257 A HN 0.926 nan 8.150 nan 0.000 0.491 258 T N -2.486 112.119 114.554 0.085 0.000 3.567 258 T HA 0.430 4.780 4.350 0.000 0.000 0.314 258 T C 1.017 175.739 174.700 0.037 0.000 0.942 258 T CA 0.888 63.032 62.100 0.072 0.000 0.997 258 T CB -0.522 68.385 68.868 0.065 0.000 1.205 258 T HN 2.424 nan 8.240 nan 0.000 0.518 259 G N 0.966 109.794 108.800 0.046 0.000 2.309 259 G HA2 0.073 4.033 3.960 0.000 0.000 0.286 259 G HA3 0.073 4.033 3.960 0.000 0.000 0.286 259 G C 1.316 176.219 174.900 0.004 0.000 1.002 259 G CA 0.922 46.045 45.100 0.038 0.000 0.786 259 G HN 2.030 nan 8.290 nan 0.000 0.511 260 G N -2.338 106.444 108.800 -0.030 0.000 2.176 260 G HA2 0.213 4.173 3.960 0.000 0.000 0.232 260 G HA3 0.213 4.173 3.960 0.000 0.000 0.232 260 G C 0.672 175.529 174.900 -0.072 0.000 0.986 260 G CA 1.060 46.122 45.100 -0.063 0.000 0.643 260 G HN 2.220 nan 8.290 nan 0.000 0.522 261 A N 0.732 123.527 122.820 -0.042 0.000 2.409 261 A HA 0.645 4.965 4.320 0.000 0.000 0.262 261 A C 0.701 178.256 177.584 -0.049 0.000 1.113 261 A CA 0.955 52.974 52.037 -0.031 0.000 0.790 261 A CB 0.323 19.327 19.000 0.006 0.000 1.046 261 A HN 0.728 nan 8.150 nan 0.000 0.496 262 T N 3.709 118.228 114.554 -0.058 0.000 2.752 262 T HA 0.235 4.585 4.350 0.000 0.000 0.295 262 T C 0.356 175.063 174.700 0.012 0.000 0.923 262 T CA 0.199 62.261 62.100 -0.063 0.000 1.112 262 T CB 0.353 69.174 68.868 -0.079 0.000 0.884 262 T HN 0.758 nan 8.240 nan 0.000 0.525 263 Q N 1.788 121.632 119.800 0.074 0.000 2.448 263 Q HA 0.548 4.888 4.340 0.000 0.000 0.192 263 Q C -0.344 175.730 176.000 0.124 0.000 1.001 263 Q CA -0.705 55.176 55.803 0.131 0.000 1.018 263 Q CB 1.248 30.120 28.738 0.224 0.000 1.290 263 Q HN 0.584 nan 8.270 nan 0.000 0.517 264 S N -0.915 114.864 115.700 0.132 0.000 2.498 264 S HA 0.693 5.164 4.470 0.000 0.000 0.317 264 S C -0.782 173.877 174.600 0.099 0.000 1.090 264 S CA -0.435 57.816 58.200 0.084 0.000 1.089 264 S CB 0.937 64.190 63.200 0.089 0.000 0.997 264 S HN 0.651 nan 8.310 nan 0.000 0.470 265 G N 2.946 111.756 108.800 0.017 0.000 2.432 265 G HA2 0.664 4.624 3.960 0.000 0.000 0.331 265 G HA3 0.664 4.624 3.960 0.000 0.000 0.331 265 G C -1.941 172.862 174.900 -0.162 0.000 1.170 265 G CA -0.462 44.658 45.100 0.034 0.000 0.943 265 G HN 0.638 nan 8.290 nan 0.000 0.483 266 Y N -0.039 120.298 120.300 0.061 0.000 2.361 266 Y HA 0.636 5.187 4.550 0.000 0.000 0.337 266 Y C -0.120 175.830 175.900 0.084 0.000 0.965 266 Y CA -0.768 57.382 58.100 0.083 0.000 1.091 266 Y CB 2.530 41.028 38.460 0.062 0.000 1.182 266 Y HN 0.513 nan 8.280 nan 0.000 0.450 267 L N 2.528 123.894 121.223 0.238 0.000 2.505 267 L HA 0.625 4.966 4.340 0.000 0.000 0.266 267 L C -1.166 175.865 176.870 0.268 0.000 0.954 267 L CA -0.296 54.665 54.840 0.202 0.000 0.852 267 L CB 2.069 44.197 42.059 0.115 0.000 1.282 267 L HN 0.554 nan 8.230 nan 0.000 0.403 268 T N 5.505 120.178 114.554 0.198 0.000 2.744 268 T HA 0.449 4.799 4.350 0.000 0.000 0.291 268 T C -0.608 174.209 174.700 0.194 0.000 0.957 268 T CA -0.122 62.087 62.100 0.182 0.000 1.002 268 T CB 0.939 69.879 68.868 0.120 0.000 0.919 268 T HN 0.399 nan 8.240 nan 0.000 0.468 269 L N 4.939 126.300 121.223 0.230 0.000 2.280 269 L HA 0.471 4.811 4.340 0.000 0.000 0.287 269 L C -0.478 176.459 176.870 0.112 0.000 1.023 269 L CA -0.348 54.626 54.840 0.224 0.000 0.819 269 L CB 0.572 42.819 42.059 0.313 0.000 1.212 269 L HN 0.517 nan 8.230 nan 0.000 0.420 270 N N 6.214 125.004 118.700 0.149 0.000 2.439 270 N HA 0.398 5.138 4.740 0.000 0.000 0.249 270 N C -1.153 174.285 175.510 -0.120 0.000 1.003 270 N CA -0.549 52.526 53.050 0.041 0.000 0.942 270 N CB 1.078 39.629 38.487 0.107 0.000 1.115 270 N HN 0.536 nan 8.380 nan 0.000 0.505 271 L N 4.247 125.293 121.223 -0.295 0.000 2.261 271 L HA 0.374 4.714 4.340 0.000 0.000 0.289 271 L C -2.127 174.425 176.870 -0.530 0.000 1.059 271 L CA -1.959 52.476 54.840 -0.675 0.000 0.816 271 L CB 0.517 42.116 42.059 -0.767 0.000 1.191 271 L HN 0.226 nan 8.230 nan 0.000 0.431 272 P HA -0.112 nan 4.420 nan 0.000 0.264 272 P C -0.569 176.514 177.300 -0.360 0.000 1.173 272 P CA 0.124 62.911 63.100 -0.522 0.000 0.761 272 P CB 0.313 31.413 31.700 -1.000 0.000 0.794 273 E N 3.471 123.512 120.200 -0.266 0.000 2.366 273 E HA 0.354 4.704 4.350 0.000 0.000 0.266 273 E C -0.437 176.017 176.600 -0.243 0.000 1.051 273 E CA -0.633 55.594 56.400 -0.288 0.000 0.884 273 E CB 0.791 30.440 29.700 -0.086 0.000 1.006 273 E HN 0.358 nan 8.360 nan 0.000 0.417 274 M N 3.160 122.552 119.600 -0.346 0.000 2.602 274 M HA 0.423 4.903 4.480 0.000 0.000 0.312 274 M C -1.970 174.290 176.300 -0.066 0.000 1.181 274 M CA -0.724 54.465 55.300 -0.185 0.000 0.910 274 M CB 1.821 34.276 32.600 -0.242 0.000 1.723 274 M HN 0.684 nan 8.290 nan 0.000 0.459 275 W N 3.444 124.776 121.300 0.053 0.000 2.900 275 W HA 0.482 5.142 4.660 0.000 0.000 0.336 275 W C -1.470 175.115 176.519 0.110 0.000 1.064 275 W CA -0.366 57.073 57.345 0.157 0.000 1.237 275 W CB 1.869 31.471 29.460 0.236 0.000 1.391 275 W HN 0.709 nan 8.180 nan 0.000 0.468 276 E N 2.639 123.066 120.200 0.378 0.000 2.340 276 E HA 0.571 4.921 4.350 0.000 0.000 0.273 276 E C -1.917 174.846 176.600 0.272 0.000 0.891 276 E CA -0.521 56.038 56.400 0.266 0.000 0.757 276 E CB 2.970 32.751 29.700 0.135 0.000 1.231 276 E HN 0.105 nan 8.360 nan 0.000 0.439 277 V N 3.092 123.147 119.914 0.235 0.000 2.525 277 V HA 0.479 4.599 4.120 0.000 0.000 0.299 277 V C -0.757 175.461 176.094 0.206 0.000 1.034 277 V CA -0.287 62.144 62.300 0.219 0.000 0.863 277 V CB 1.689 33.637 31.823 0.208 0.000 0.999 277 V HN 0.772 nan 8.190 nan 0.000 0.423 278 S N 3.312 119.120 115.700 0.179 0.000 2.661 278 S HA 0.994 5.464 4.470 0.000 0.000 0.285 278 S C -0.377 174.256 174.600 0.055 0.000 1.138 278 S CA -0.453 57.826 58.200 0.132 0.000 0.855 278 S CB 2.339 65.581 63.200 0.070 0.000 1.136 278 S HN 1.206 nan 8.310 nan 0.000 0.484 279 G N -0.293 108.385 108.800 -0.204 0.000 2.719 279 G HA2 0.565 4.525 3.960 0.000 0.000 0.298 279 G HA3 0.565 4.525 3.960 0.000 0.000 0.298 279 G C -2.351 172.111 174.900 -0.730 0.000 1.411 279 G CA -0.620 44.142 45.100 -0.564 0.000 0.991 279 G HN 0.756 nan 8.290 nan 0.000 0.509 280 Y N 1.424 121.320 120.300 -0.673 0.000 2.350 280 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 280 Y C -0.440 175.280 175.900 -0.300 0.000 0.961 280 Y CA -1.078 56.785 58.100 -0.395 0.000 1.100 280 Y CB 1.702 40.017 38.460 -0.242 0.000 1.179 280 Y HN 0.493 nan 8.280 nan 0.000 0.454 281 N N 6.003 124.290 118.700 -0.688 0.000 2.504 281 N HA 0.257 4.997 4.740 0.000 0.000 0.280 281 N C -1.297 173.940 175.510 -0.454 0.000 1.052 281 N CA -0.917 51.882 53.050 -0.418 0.000 0.887 281 N CB 1.133 39.569 38.487 -0.087 0.000 1.323 281 N HN 0.343 nan 8.380 nan 0.000 0.509 282 R N 2.090 122.371 120.500 -0.364 0.000 2.298 282 R HA 0.236 4.576 4.340 0.000 0.000 0.310 282 R C 0.048 176.341 176.300 -0.010 0.000 1.068 282 R CA -0.092 55.924 56.100 -0.141 0.000 0.957 282 R CB 1.046 31.337 30.300 -0.015 0.000 1.003 282 R HN 0.398 nan 8.270 nan 0.000 0.454 283 V N 2.119 122.076 119.914 0.072 0.000 3.199 283 V HA 0.191 4.311 4.120 0.000 0.000 0.331 283 V C -0.396 175.777 176.094 0.132 0.000 1.446 283 V CA -0.287 62.065 62.300 0.086 0.000 1.120 283 V CB 0.138 32.006 31.823 0.076 0.000 1.051 283 V HN 0.768 nan 8.190 nan 0.000 0.495 284 D N -1.152 119.355 120.400 0.179 0.000 2.766 284 D HA 0.259 4.900 4.640 0.000 0.000 0.244 284 D C -2.610 173.815 176.300 0.207 0.000 1.198 284 D CA -0.641 53.487 54.000 0.215 0.000 0.739 284 D CB 1.900 42.907 40.800 0.345 0.000 1.379 284 D HN -0.216 nan 8.370 nan 0.000 0.437 285 P HA -0.061 nan 4.420 nan 0.000 0.223 285 P C 0.317 177.686 177.300 0.114 0.000 1.144 285 P CA 1.255 64.404 63.100 0.081 0.000 0.783 285 P CB 0.202 31.938 31.700 0.059 0.000 0.771 286 Q N -3.973 115.991 119.800 0.273 0.000 2.189 286 Q HA 0.104 4.444 4.340 0.000 0.000 0.223 286 Q C -0.452 175.659 176.000 0.186 0.000 0.828 286 Q CA -0.055 55.908 55.803 0.266 0.000 0.967 286 Q CB 0.469 29.395 28.738 0.313 0.000 1.139 286 Q HN 0.240 nan 8.270 nan 0.000 0.497 287 W N 0.344 121.855 121.300 0.352 0.000 2.883 287 W HA 0.708 5.368 4.660 0.000 0.000 0.335 287 W C -0.737 175.908 176.519 0.210 0.000 1.083 287 W CA -0.604 56.915 57.345 0.290 0.000 1.233 287 W CB 1.632 31.207 29.460 0.192 0.000 1.412 287 W HN -0.149 nan 8.180 nan 0.000 0.490 288 A N 3.146 126.187 122.820 0.369 0.000 2.556 288 A HA 0.886 5.206 4.320 0.000 0.000 0.294 288 A C -1.991 175.684 177.584 0.152 0.000 1.091 288 A CA -0.818 51.311 52.037 0.154 0.000 0.704 288 A CB 1.723 20.788 19.000 0.108 0.000 1.300 288 A HN 0.726 nan 8.150 nan 0.000 0.406 289 I N 2.537 123.111 120.570 0.006 0.000 2.468 289 I HA 0.424 4.594 4.170 0.000 0.000 0.285 289 I C -1.096 174.979 176.117 -0.070 0.000 1.039 289 I CA -0.545 60.747 61.300 -0.015 0.000 1.074 289 I CB 1.093 39.139 38.000 0.077 0.000 1.228 289 I HN 0.877 nan 8.210 nan 0.000 0.436 290 H N 6.052 125.094 119.070 -0.046 0.000 2.529 290 H HA 0.637 5.193 4.556 0.000 0.000 0.348 290 H C -1.630 173.645 175.328 -0.088 0.000 1.152 290 H CA -0.766 55.165 56.048 -0.196 0.000 1.202 290 H CB 1.425 31.181 29.762 -0.010 0.000 1.562 290 H HN 0.520 nan 8.280 nan 0.000 0.515 291 Y N -0.823 119.555 120.300 0.131 0.000 2.624 291 Y HA 0.573 5.123 4.550 0.000 0.000 0.334 291 Y C -1.109 174.852 175.900 0.103 0.000 1.155 291 Y CA -1.116 57.033 58.100 0.083 0.000 1.046 291 Y CB 1.086 39.575 38.460 0.048 0.000 1.316 291 Y HN 0.942 nan 8.280 nan 0.000 0.457 292 S N 1.387 117.269 115.700 0.303 0.000 2.588 292 S HA 0.771 5.241 4.470 0.000 0.000 0.269 292 S C -2.318 172.405 174.600 0.205 0.000 1.157 292 S CA -0.800 57.544 58.200 0.241 0.000 0.824 292 S CB 2.122 65.417 63.200 0.158 0.000 1.126 292 S HN 1.307 nan 8.310 nan 0.000 0.464 293 L N 1.496 122.842 121.223 0.206 0.000 2.471 293 L HA 0.850 5.190 4.340 0.000 0.000 0.263 293 L C -0.279 176.742 176.870 0.253 0.000 0.985 293 L CA -0.205 54.767 54.840 0.219 0.000 0.868 293 L CB 0.865 43.050 42.059 0.210 0.000 1.203 293 L HN 1.193 nan 8.230 nan 0.000 0.429 294 A N 3.836 126.792 122.820 0.228 0.000 2.282 294 A HA 0.691 5.011 4.320 0.000 0.000 0.319 294 A C -1.677 176.068 177.584 0.268 0.000 1.121 294 A CA -0.335 51.831 52.037 0.216 0.000 0.836 294 A CB 0.721 19.783 19.000 0.104 0.000 1.146 294 A HN 0.730 nan 8.150 nan 0.000 0.494 295 Y N 0.746 121.071 120.300 0.043 0.000 2.333 295 Y HA 0.447 4.997 4.550 0.000 0.000 0.324 295 Y C -0.427 175.437 175.900 -0.060 0.000 1.033 295 Y CA -0.198 57.810 58.100 -0.153 0.000 1.224 295 Y CB 1.592 39.898 38.460 -0.256 0.000 1.120 295 Y HN 0.612 nan 8.280 nan 0.000 0.457 296 T N 3.645 117.965 114.554 -0.389 0.000 2.799 296 T HA 0.227 4.577 4.350 0.000 0.000 0.286 296 T C 0.075 174.445 174.700 -0.550 0.000 0.973 296 T CA -0.629 61.234 62.100 -0.395 0.000 1.035 296 T CB 0.793 69.416 68.868 -0.409 0.000 0.932 296 T HN 0.619 nan 8.240 nan 0.000 0.469 297 S N 2.249 117.719 115.700 -0.383 0.000 4.087 297 S HA 0.081 4.551 4.470 0.000 0.000 0.213 297 S C 0.671 175.200 174.600 -0.118 0.000 1.415 297 S CA -0.943 57.119 58.200 -0.231 0.000 0.893 297 S CB -0.616 62.576 63.200 -0.014 0.000 1.529 297 S HN 0.827 nan 8.310 nan 0.000 0.457 298 W N 1.661 122.908 121.300 -0.089 0.000 2.560 298 W HA -0.068 4.592 4.660 0.000 0.000 0.252 298 W C 2.192 178.801 176.519 0.150 0.000 1.242 298 W CA 0.443 57.823 57.345 0.058 0.000 1.242 298 W CB -0.304 29.216 29.460 0.099 0.000 1.136 298 W HN 0.530 nan 8.180 nan 0.000 0.625 299 S N -0.173 115.692 115.700 0.276 0.000 2.419 299 S HA -0.259 4.211 4.470 0.000 0.000 0.235 299 S C 1.484 176.195 174.600 0.185 0.000 1.019 299 S CA 1.206 59.535 58.200 0.215 0.000 0.982 299 S CB -0.327 62.960 63.200 0.146 0.000 0.789 299 S HN 0.451 nan 8.310 nan 0.000 0.490 300 Q N -0.649 119.247 119.800 0.159 0.000 2.541 300 Q HA 0.037 4.377 4.340 0.000 0.000 0.215 300 Q C -0.329 175.795 176.000 0.207 0.000 0.977 300 Q CA 0.411 56.290 55.803 0.126 0.000 0.934 300 Q CB -0.024 28.746 28.738 0.053 0.000 0.988 300 Q HN 0.415 nan 8.270 nan 0.000 0.521 301 F N 0.806 120.803 119.950 0.077 0.000 2.359 301 F HA 0.236 4.763 4.527 0.000 0.000 0.369 301 F C 0.411 176.161 175.800 -0.083 0.000 1.084 301 F CA -0.543 57.469 58.000 0.021 0.000 1.096 301 F CB 0.947 40.029 39.000 0.137 0.000 1.335 301 F HN -0.182 nan 8.300 nan 0.000 0.457 302 Q N 2.934 122.532 119.800 -0.336 0.000 2.394 302 Q HA 0.144 4.484 4.340 0.000 0.000 0.218 302 Q C -0.281 175.375 176.000 -0.574 0.000 0.907 302 Q CA 0.659 56.246 55.803 -0.360 0.000 0.919 302 Q CB 0.698 29.366 28.738 -0.117 0.000 1.051 302 Q HN 0.828 nan 8.270 nan 0.000 0.538 303 Q N -1.203 118.236 119.800 -0.601 0.000 2.874 303 Q HA 0.570 4.910 4.340 0.000 0.000 0.303 303 Q C -1.622 174.157 176.000 -0.368 0.000 0.876 303 Q CA -0.601 54.902 55.803 -0.500 0.000 0.765 303 Q CB 0.788 29.393 28.738 -0.223 0.000 1.478 303 Q HN -0.040 nan 8.270 nan 0.000 0.434 304 L N 0.667 121.755 121.223 -0.225 0.000 2.349 304 L HA 0.719 5.060 4.340 0.000 0.000 0.278 304 L C -1.033 175.816 176.870 -0.034 0.000 0.996 304 L CA -0.400 54.404 54.840 -0.060 0.000 0.825 304 L CB 2.046 44.125 42.059 0.035 0.000 1.243 304 L HN 0.670 nan 8.230 nan 0.000 0.412 305 K N 2.975 123.384 120.400 0.014 0.000 2.578 305 K HA 0.798 5.118 4.320 0.000 0.000 0.250 305 K C -1.326 175.314 176.600 0.067 0.000 0.955 305 K CA -0.443 55.850 56.287 0.010 0.000 0.825 305 K CB 1.814 34.301 32.500 -0.022 0.000 1.151 305 K HN 0.618 nan 8.250 nan 0.000 0.432 306 A N 3.030 125.905 122.820 0.091 0.000 2.290 306 A HA 0.562 4.882 4.320 0.000 0.000 0.310 306 A C -0.591 177.005 177.584 0.020 0.000 1.202 306 A CA -0.300 51.783 52.037 0.076 0.000 0.837 306 A CB 1.183 20.228 19.000 0.076 0.000 1.139 306 A HN 0.663 nan 8.150 nan 0.000 0.509 307 T N 1.446 116.049 114.554 0.083 0.000 2.908 307 T HA 0.601 4.951 4.350 0.000 0.000 0.290 307 T C 0.567 175.359 174.700 0.153 0.000 1.034 307 T CA -0.178 61.962 62.100 0.068 0.000 1.010 307 T CB 1.449 70.354 68.868 0.061 0.000 1.068 307 T HN 0.946 nan 8.240 nan 0.000 0.481 308 S N 0.356 116.107 115.700 0.085 0.000 2.669 308 S HA 0.231 4.701 4.470 0.000 0.000 0.270 308 S C 1.839 176.521 174.600 0.137 0.000 1.225 308 S CA -0.035 58.248 58.200 0.138 0.000 0.991 308 S CB 0.633 63.869 63.200 0.061 0.000 0.987 308 S HN 0.891 nan 8.310 nan 0.000 0.552 309 T N -1.252 113.414 114.554 0.187 0.000 2.759 309 T HA -0.165 4.185 4.350 0.000 0.000 0.269 309 T C 1.596 176.270 174.700 -0.044 0.000 1.042 309 T CA 1.533 63.670 62.100 0.061 0.000 1.140 309 T CB -1.286 67.668 68.868 0.143 0.000 0.864 309 T HN 0.935 nan 8.240 nan 0.000 0.455 310 S N 0.461 116.161 115.700 0.000 0.000 2.803 310 S HA 0.479 4.950 4.470 0.000 0.000 0.228 310 S C 1.832 176.414 174.600 -0.030 0.000 0.953 310 S CA 0.225 58.416 58.200 -0.015 0.000 0.983 310 S CB -0.934 62.269 63.200 0.004 0.000 0.784 310 S HN 1.229 nan 8.310 nan 0.000 0.498 311 G N 1.522 110.291 108.800 -0.052 0.000 2.304 311 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 311 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 311 G C -0.230 174.653 174.900 -0.029 0.000 1.014 311 G CA 0.273 45.342 45.100 -0.050 0.000 0.619 311 G HN 0.805 nan 8.290 nan 0.000 0.525 312 D N 0.465 120.853 120.400 -0.019 0.000 2.387 312 D HA 0.535 5.175 4.640 0.000 0.000 0.251 312 D C 0.297 176.579 176.300 -0.029 0.000 1.141 312 D CA -0.028 53.960 54.000 -0.021 0.000 0.987 312 D CB 0.368 41.157 40.800 -0.018 0.000 1.116 312 D HN 0.083 nan 8.370 nan 0.000 0.491 313 T N 1.352 115.883 114.554 -0.038 0.000 2.834 313 T HA 0.099 4.449 4.350 0.000 0.000 0.298 313 T C 0.573 175.216 174.700 -0.095 0.000 0.966 313 T CA -0.456 61.609 62.100 -0.058 0.000 1.141 313 T CB 0.586 69.420 68.868 -0.057 0.000 0.905 313 T HN 0.231 nan 8.240 nan 0.000 0.535 314 L N 2.210 123.333 121.223 -0.167 0.000 2.269 314 L HA 0.490 4.830 4.340 0.000 0.000 0.200 314 L C 0.217 176.984 176.870 -0.171 0.000 1.069 314 L CA 0.985 55.617 54.840 -0.345 0.000 0.804 314 L CB -0.529 40.997 42.059 -0.888 0.000 0.987 314 L HN 0.644 nan 8.230 nan 0.000 0.468 315 F N 0.375 120.172 119.950 -0.255 0.000 2.561 315 F HA 0.598 5.125 4.527 0.000 0.000 0.313 315 F C -0.660 175.098 175.800 -0.071 0.000 1.126 315 F CA -0.542 57.395 58.000 -0.105 0.000 0.918 315 F CB 1.244 40.222 39.000 -0.036 0.000 1.199 315 F HN -0.095 nan 8.300 nan 0.000 0.444 316 Q N 5.907 125.253 119.800 -0.756 0.000 2.309 316 Q HA 0.355 4.695 4.340 0.000 0.000 0.273 316 Q C -2.040 173.602 176.000 -0.597 0.000 1.040 316 Q CA -0.771 54.721 55.803 -0.518 0.000 0.834 316 Q CB 2.536 31.127 28.738 -0.245 0.000 1.345 316 Q HN 0.714 nan 8.270 nan 0.000 0.414 317 K N 2.495 122.656 120.400 -0.399 0.000 2.482 317 K HA 0.259 4.580 4.320 0.000 0.000 0.251 317 K C -1.633 174.879 176.600 -0.146 0.000 0.936 317 K CA -0.595 55.535 56.287 -0.261 0.000 0.791 317 K CB 1.179 33.546 32.500 -0.221 0.000 1.213 317 K HN 0.817 nan 8.250 nan 0.000 0.428 318 H N 2.694 121.665 119.070 -0.165 0.000 2.646 318 H HA 0.221 4.777 4.556 0.000 0.000 0.325 318 H C 0.382 175.621 175.328 -0.148 0.000 1.075 318 H CA 0.415 56.373 56.048 -0.151 0.000 1.421 318 H CB 1.034 30.740 29.762 -0.093 0.000 1.461 318 H HN 0.552 nan 8.280 nan 0.000 0.525 319 E N 3.069 122.763 120.200 -0.844 0.000 2.279 319 E HA 0.134 4.485 4.350 0.000 0.000 0.199 319 E C 1.028 177.295 176.600 -0.556 0.000 0.893 319 E CA 0.760 56.759 56.400 -0.668 0.000 0.978 319 E CB -0.085 28.954 29.700 -1.102 0.000 0.964 319 E HN 0.965 nan 8.360 nan 0.000 0.486 320 G N 2.808 111.161 108.800 -0.746 0.000 2.366 320 G HA2 -0.284 3.676 3.960 0.000 0.000 0.299 320 G HA3 -0.284 3.676 3.960 0.000 0.000 0.299 320 G C 0.119 175.122 174.900 0.171 0.000 1.020 320 G CA 0.415 45.370 45.100 -0.241 0.000 1.026 320 G HN 0.149 nan 8.290 nan 0.000 0.512 321 F N -0.305 119.619 119.950 -0.043 0.000 2.440 321 F HA 0.456 4.983 4.527 0.000 0.000 0.323 321 F C 1.100 176.954 175.800 0.091 0.000 1.192 321 F CA 0.015 58.043 58.000 0.046 0.000 1.252 321 F CB 0.909 40.012 39.000 0.171 0.000 1.214 321 F HN 0.340 nan 8.300 nan 0.000 0.578 322 K N -0.295 120.252 120.400 0.245 0.000 2.443 322 K HA 0.356 4.676 4.320 0.000 0.000 0.251 322 K C -1.816 174.876 176.600 0.153 0.000 0.972 322 K CA -1.016 55.377 56.287 0.177 0.000 0.833 322 K CB 0.849 33.417 32.500 0.113 0.000 1.317 322 K HN 0.151 nan 8.250 nan 0.000 0.441 323 D N 0.581 121.031 120.400 0.083 0.000 2.488 323 D HA 0.354 4.994 4.640 0.000 0.000 0.238 323 D C -0.384 175.840 176.300 -0.126 0.000 1.138 323 D CA 0.486 54.412 54.000 -0.125 0.000 0.873 323 D CB 0.801 41.428 40.800 -0.289 0.000 1.183 323 D HN 0.746 nan 8.370 nan 0.000 0.458 324 A N 1.763 124.451 122.820 -0.221 0.000 2.532 324 A HA 0.680 5.000 4.320 0.000 0.000 0.290 324 A C -1.504 175.999 177.584 -0.135 0.000 1.143 324 A CA -0.734 51.269 52.037 -0.057 0.000 0.728 324 A CB 1.071 20.069 19.000 -0.003 0.000 1.317 324 A HN 0.422 nan 8.150 nan 0.000 0.414 325 Y N -0.266 120.086 120.300 0.086 0.000 2.602 325 Y HA 0.807 5.357 4.550 0.000 0.000 0.330 325 Y C 0.527 176.441 175.900 0.025 0.000 1.114 325 Y CA -0.589 57.592 58.100 0.135 0.000 1.182 325 Y CB 1.603 40.186 38.460 0.204 0.000 1.305 325 Y HN 0.754 nan 8.280 nan 0.000 0.502 326 R N 1.544 122.175 120.500 0.218 0.000 2.564 326 R HA 0.640 4.980 4.340 0.000 0.000 0.284 326 R C -2.404 173.962 176.300 0.109 0.000 1.031 326 R CA -0.727 55.405 56.100 0.052 0.000 0.904 326 R CB 1.464 31.739 30.300 -0.042 0.000 1.199 326 R HN 0.701 nan 8.270 nan 0.000 0.443 327 I N 3.196 123.824 120.570 0.097 0.000 2.466 327 I HA 0.660 4.830 4.170 0.000 0.000 0.289 327 I C -1.333 174.835 176.117 0.085 0.000 1.026 327 I CA -0.346 61.026 61.300 0.120 0.000 1.078 327 I CB 1.882 39.969 38.000 0.146 0.000 1.249 327 I HN 0.791 nan 8.210 nan 0.000 0.429 328 A N 7.159 130.030 122.820 0.086 0.000 2.515 328 A HA 0.931 5.251 4.320 0.000 0.000 0.296 328 A C -1.925 175.734 177.584 0.125 0.000 1.094 328 A CA -0.632 51.449 52.037 0.072 0.000 0.718 328 A CB 1.661 20.664 19.000 0.005 0.000 1.307 328 A HN 0.797 nan 8.150 nan 0.000 0.408 329 L N 0.941 122.227 121.223 0.104 0.000 2.543 329 L HA 0.781 5.122 4.340 0.000 0.000 0.265 329 L C -0.349 176.531 176.870 0.017 0.000 0.945 329 L CA 0.074 54.974 54.840 0.100 0.000 0.869 329 L CB 2.049 44.168 42.059 0.100 0.000 1.294 329 L HN 1.242 nan 8.230 nan 0.000 0.405 330 G N 1.039 109.757 108.800 -0.137 0.000 2.677 330 G HA2 0.645 4.605 3.960 0.000 0.000 0.291 330 G HA3 0.645 4.605 3.960 0.000 0.000 0.291 330 G C -1.370 173.103 174.900 -0.711 0.000 1.435 330 G CA -0.066 44.880 45.100 -0.255 0.000 0.826 330 G HN 0.623 nan 8.290 nan 0.000 0.491 331 T N -2.124 112.241 114.554 -0.315 0.000 2.886 331 T HA 0.725 5.075 4.350 0.000 0.000 0.292 331 T C -0.579 174.216 174.700 0.158 0.000 1.012 331 T CA -0.598 61.435 62.100 -0.111 0.000 0.982 331 T CB 1.988 70.955 68.868 0.165 0.000 1.018 331 T HN 0.481 nan 8.240 nan 0.000 0.451 332 T N 3.068 117.789 114.554 0.279 0.000 2.824 332 T HA 0.481 4.831 4.350 0.000 0.000 0.280 332 T C -1.619 172.901 174.700 -0.300 0.000 0.995 332 T CA -0.473 61.599 62.100 -0.046 0.000 1.009 332 T CB 0.737 69.456 68.868 -0.249 0.000 0.955 332 T HN 0.682 nan 8.240 nan 0.000 0.452 333 Y N 3.559 123.510 120.300 -0.581 0.000 2.555 333 Y HA 0.440 4.990 4.550 0.000 0.000 0.326 333 Y C -1.467 174.208 175.900 -0.374 0.000 0.984 333 Y CA -2.006 55.592 58.100 -0.837 0.000 1.298 333 Y CB 0.048 37.800 38.460 -1.180 0.000 1.094 333 Y HN 0.599 nan 8.280 nan 0.000 0.500 334 Y N 7.119 127.177 120.300 -0.404 0.000 2.640 334 Y HA 0.058 4.609 4.550 0.000 0.000 0.355 334 Y C 1.009 176.637 175.900 -0.453 0.000 1.088 334 Y CA -0.129 57.790 58.100 -0.302 0.000 1.443 334 Y CB -0.404 37.959 38.460 -0.162 0.000 1.224 334 Y HN 0.758 nan 8.280 nan 0.000 0.516 335 Y N 3.405 123.409 120.300 -0.493 0.000 2.073 335 Y HA -0.255 4.295 4.550 0.000 0.000 0.257 335 Y C 1.351 177.192 175.900 -0.098 0.000 1.093 335 Y CA 1.906 59.747 58.100 -0.432 0.000 1.076 335 Y CB -0.012 38.421 38.460 -0.045 0.000 0.984 335 Y HN 0.648 nan 8.280 nan 0.000 0.478 336 D N -2.127 118.255 120.400 -0.029 0.000 2.723 336 D HA 0.118 4.758 4.640 0.000 0.000 0.205 336 D C 0.486 176.789 176.300 0.004 0.000 1.295 336 D CA 0.298 54.233 54.000 -0.108 0.000 1.112 336 D CB -0.249 40.483 40.800 -0.114 0.000 1.193 336 D HN 0.189 nan 8.370 nan 0.000 0.610 337 D N -0.840 119.565 120.400 0.007 0.000 2.216 337 D HA 0.028 4.668 4.640 0.000 0.000 0.208 337 D C 1.615 177.867 176.300 -0.080 0.000 0.960 337 D CA 0.627 54.605 54.000 -0.036 0.000 0.861 337 D CB 0.046 40.820 40.800 -0.044 0.000 0.985 337 D HN 0.224 nan 8.370 nan 0.000 0.493 338 N N -0.614 118.066 118.700 -0.033 0.000 2.333 338 N HA -0.015 4.725 4.740 0.000 0.000 0.178 338 N C -0.208 175.067 175.510 -0.391 0.000 1.018 338 N CA 0.593 53.489 53.050 -0.257 0.000 0.882 338 N CB 0.241 38.689 38.487 -0.065 0.000 0.984 338 N HN 0.213 nan 8.380 nan 0.000 0.434 339 W N 0.616 121.972 121.300 0.093 0.000 2.706 339 W HA 0.478 5.138 4.660 0.000 0.000 0.346 339 W C -0.344 176.113 176.519 -0.103 0.000 1.071 339 W CA -0.387 56.953 57.345 -0.008 0.000 1.206 339 W CB 1.234 30.772 29.460 0.129 0.000 1.413 339 W HN -0.378 nan 8.180 nan 0.000 0.542 340 T N 1.906 116.346 114.554 -0.190 0.000 2.916 340 T HA 0.671 5.021 4.350 0.000 0.000 0.305 340 T C -1.547 172.784 174.700 -0.616 0.000 1.119 340 T CA -0.758 61.191 62.100 -0.250 0.000 1.008 340 T CB 1.279 70.022 68.868 -0.209 0.000 1.129 340 T HN 0.068 nan 8.240 nan 0.000 0.480 341 F N 1.430 121.311 119.950 -0.114 0.000 2.588 341 F HA 0.775 5.302 4.527 0.000 0.000 0.314 341 F C 0.313 176.067 175.800 -0.078 0.000 1.069 341 F CA -1.080 56.898 58.000 -0.036 0.000 0.931 341 F CB 2.094 41.124 39.000 0.050 0.000 1.260 341 F HN 0.555 nan 8.300 nan 0.000 0.465 342 R N -0.240 120.338 120.500 0.131 0.000 2.799 342 R HA 0.961 5.301 4.340 0.000 0.000 0.270 342 R C -1.753 174.617 176.300 0.117 0.000 1.010 342 R CA -0.925 55.229 56.100 0.090 0.000 0.916 342 R CB 2.311 32.629 30.300 0.029 0.000 1.228 342 R HN 0.583 nan 8.270 nan 0.000 0.469 343 T N -0.435 114.187 114.554 0.114 0.000 2.957 343 T HA 0.642 4.992 4.350 0.000 0.000 0.336 343 T C -1.223 173.530 174.700 0.088 0.000 1.462 343 T CA -0.385 61.777 62.100 0.104 0.000 1.073 343 T CB 2.015 70.948 68.868 0.108 0.000 1.319 343 T HN 0.934 nan 8.240 nan 0.000 0.485 344 G N 0.845 109.702 108.800 0.095 0.000 2.708 344 G HA2 0.839 4.799 3.960 0.000 0.000 0.289 344 G HA3 0.839 4.799 3.960 0.000 0.000 0.289 344 G C -1.986 172.995 174.900 0.135 0.000 1.416 344 G CA -0.545 44.609 45.100 0.091 0.000 0.829 344 G HN 0.764 nan 8.290 nan 0.000 0.480 345 I N -0.014 120.640 120.570 0.140 0.000 2.692 345 I HA 0.671 4.841 4.170 0.000 0.000 0.293 345 I C -0.225 176.007 176.117 0.191 0.000 1.200 345 I CA -0.766 60.651 61.300 0.194 0.000 1.036 345 I CB 2.327 40.426 38.000 0.165 0.000 1.258 345 I HN 0.882 nan 8.210 nan 0.000 0.421 346 A N 4.985 127.968 122.820 0.272 0.000 2.602 346 A HA 0.891 5.211 4.320 0.000 0.000 0.290 346 A C -2.080 175.680 177.584 0.293 0.000 1.114 346 A CA -0.450 51.697 52.037 0.183 0.000 0.683 346 A CB 2.063 21.003 19.000 -0.100 0.000 1.281 346 A HN 0.583 nan 8.150 nan 0.000 0.416 347 F N 1.571 121.516 119.950 -0.009 0.000 2.651 347 F HA 0.534 5.061 4.527 0.000 0.000 0.329 347 F C -1.952 173.780 175.800 -0.114 0.000 1.186 347 F CA -0.760 57.162 58.000 -0.131 0.000 1.046 347 F CB 1.717 40.594 39.000 -0.206 0.000 1.296 347 F HN 0.618 nan 8.300 nan 0.000 0.497 348 D N 3.747 123.581 120.400 -0.944 0.000 2.502 348 D HA 0.282 4.923 4.640 0.000 0.000 0.249 348 D C -1.048 174.666 176.300 -0.977 0.000 1.092 348 D CA -0.500 53.088 54.000 -0.687 0.000 0.839 348 D CB 1.802 42.424 40.800 -0.296 0.000 1.264 348 D HN 0.412 nan 8.370 nan 0.000 0.511 349 D N 0.311 120.337 120.400 -0.623 0.000 2.362 349 D HA 0.225 4.866 4.640 0.000 0.000 0.242 349 D C -0.376 175.759 176.300 -0.276 0.000 1.132 349 D CA -0.101 53.685 54.000 -0.357 0.000 0.907 349 D CB 1.132 41.940 40.800 0.013 0.000 1.195 349 D HN 0.201 nan 8.370 nan 0.000 0.429 350 S N 1.908 117.459 115.700 -0.248 0.000 2.584 350 S HA 0.349 4.819 4.470 0.000 0.000 0.273 350 S C -1.887 172.511 174.600 -0.337 0.000 1.311 350 S CA -1.273 56.735 58.200 -0.320 0.000 1.034 350 S CB 1.165 64.192 63.200 -0.288 0.000 0.939 350 S HN 0.330 nan 8.310 nan 0.000 0.513 351 P HA 0.140 nan 4.420 nan 0.000 0.251 351 P C -0.620 176.306 177.300 -0.623 0.000 1.223 351 P CA 0.135 62.906 63.100 -0.548 0.000 0.796 351 P CB 0.103 31.220 31.700 -0.972 0.000 1.068 352 V N 2.127 121.590 119.914 -0.751 0.000 2.372 352 V HA 0.207 4.327 4.120 0.000 0.000 0.261 352 V C -2.199 173.758 176.094 -0.228 0.000 1.055 352 V CA -1.985 59.950 62.300 -0.608 0.000 0.930 352 V CB 0.199 31.644 31.823 -0.630 0.000 1.031 352 V HN -0.031 nan 8.190 nan 0.000 0.479 353 P HA 0.076 nan 4.420 nan 0.000 0.262 353 P C 0.224 177.527 177.300 0.004 0.000 1.199 353 P CA 0.132 63.228 63.100 -0.007 0.000 0.763 353 P CB 0.511 32.244 31.700 0.054 0.000 0.790 354 A N 4.890 127.714 122.820 0.007 0.000 3.052 354 A HA 0.115 4.435 4.320 0.000 0.000 0.285 354 A C 0.767 178.378 177.584 0.044 0.000 1.928 354 A CA 0.651 52.701 52.037 0.022 0.000 1.453 354 A CB -1.330 17.686 19.000 0.027 0.000 0.970 354 A HN 0.707 nan 8.150 nan 0.000 0.603 355 Q N -1.313 118.521 119.800 0.057 0.000 1.530 355 Q HA -0.008 4.332 4.340 0.000 0.000 0.125 355 Q C -0.307 175.751 176.000 0.097 0.000 0.752 355 Q CA 0.799 56.647 55.803 0.074 0.000 0.591 355 Q CB -1.620 27.158 28.738 0.067 0.000 1.026 355 Q HN 0.552 nan 8.270 nan 0.000 0.351 356 N N -0.231 118.527 118.700 0.097 0.000 2.116 356 N HA 0.268 5.008 4.740 0.000 0.000 0.230 356 N C -0.535 175.047 175.510 0.120 0.000 1.326 356 N CA -0.522 52.607 53.050 0.132 0.000 0.867 356 N CB 0.816 39.395 38.487 0.152 0.000 1.174 356 N HN 0.068 nan 8.380 nan 0.000 0.506 357 R N 1.106 121.655 120.500 0.081 0.000 2.863 357 R HA 0.256 4.596 4.340 0.000 0.000 0.273 357 R C 0.097 176.447 176.300 0.083 0.000 1.057 357 R CA 0.386 56.523 56.100 0.061 0.000 1.191 357 R CB 0.568 30.889 30.300 0.036 0.000 1.104 357 R HN 0.061 nan 8.270 nan 0.000 0.519 358 S N -0.894 114.841 115.700 0.058 0.000 2.543 358 S HA 0.176 4.646 4.470 0.000 0.000 0.274 358 S C 0.548 175.132 174.600 -0.028 0.000 1.149 358 S CA -1.008 57.211 58.200 0.031 0.000 0.866 358 S CB 0.776 64.024 63.200 0.081 0.000 1.111 358 S HN 0.755 nan 8.310 nan 0.000 0.457 359 I N -0.547 119.933 120.570 -0.150 0.000 3.001 359 I HA 0.102 4.272 4.170 0.000 0.000 0.268 359 I C 1.857 178.037 176.117 0.105 0.000 1.267 359 I CA 1.178 62.406 61.300 -0.120 0.000 1.472 359 I CB -0.269 37.491 38.000 -0.399 0.000 1.089 359 I HN 0.591 nan 8.210 nan 0.000 0.468 360 S N 1.457 117.204 115.700 0.078 0.000 2.406 360 S HA 0.176 4.646 4.470 0.000 0.000 0.228 360 S C 1.168 175.844 174.600 0.127 0.000 1.020 360 S CA 0.630 58.916 58.200 0.143 0.000 0.965 360 S CB -0.223 63.041 63.200 0.107 0.000 0.798 360 S HN 0.531 nan 8.310 nan 0.000 0.488 361 I N 2.103 122.745 120.570 0.119 0.000 2.905 361 I HA 0.301 4.471 4.170 0.000 0.000 0.297 361 I C -2.786 173.366 176.117 0.058 0.000 1.358 361 I CA -2.051 59.325 61.300 0.127 0.000 0.975 361 I CB 1.524 39.674 38.000 0.251 0.000 1.857 361 I HN -0.054 nan 8.210 nan 0.000 0.612 362 P HA 0.028 nan 4.420 nan 0.000 0.257 362 P C -0.798 176.473 177.300 -0.048 0.000 1.227 362 P CA 0.559 63.649 63.100 -0.017 0.000 0.981 362 P CB 0.140 31.822 31.700 -0.029 0.000 1.044 363 D N 2.045 122.399 120.400 -0.075 0.000 2.646 363 D HA 0.330 4.971 4.640 0.000 0.000 0.245 363 D C -0.638 175.580 176.300 -0.136 0.000 1.099 363 D CA -0.457 53.461 54.000 -0.136 0.000 0.849 363 D CB 1.351 42.013 40.800 -0.230 0.000 1.448 363 D HN 0.272 nan 8.370 nan 0.000 0.489 364 Q N 1.426 121.145 119.800 -0.135 0.000 2.687 364 Q HA 0.498 4.838 4.340 0.000 0.000 0.305 364 Q C -1.143 174.772 176.000 -0.143 0.000 1.006 364 Q CA -1.066 54.675 55.803 -0.102 0.000 0.763 364 Q CB 1.061 29.771 28.738 -0.047 0.000 1.506 364 Q HN 0.197 nan 8.270 nan 0.000 0.459 365 D N 0.880 121.220 120.400 -0.100 0.000 2.372 365 D HA 0.269 4.909 4.640 0.000 0.000 0.243 365 D C -0.564 175.581 176.300 -0.259 0.000 1.121 365 D CA 0.145 54.002 54.000 -0.237 0.000 0.898 365 D CB 0.820 41.595 40.800 -0.042 0.000 1.202 365 D HN 0.276 nan 8.370 nan 0.000 0.428 366 R N 1.163 121.372 120.500 -0.484 0.000 2.637 366 R HA 0.511 4.851 4.340 0.000 0.000 0.291 366 R C -0.798 175.294 176.300 -0.346 0.000 0.963 366 R CA -0.782 55.148 56.100 -0.283 0.000 0.901 366 R CB 1.345 31.552 30.300 -0.154 0.000 1.160 366 R HN 0.225 nan 8.270 nan 0.000 0.457 367 F N 1.341 121.302 119.950 0.019 0.000 2.427 367 F HA 0.361 4.888 4.527 0.000 0.000 0.348 367 F C -0.577 175.350 175.800 0.212 0.000 1.125 367 F CA -0.824 57.319 58.000 0.237 0.000 0.989 367 F CB 0.921 40.058 39.000 0.229 0.000 1.165 367 F HN 0.323 nan 8.300 nan 0.000 0.442 368 W N 4.936 126.342 121.300 0.176 0.000 2.365 368 W HA 0.667 5.327 4.660 0.000 0.000 0.316 368 W C -0.954 175.648 176.519 0.138 0.000 1.164 368 W CA -0.779 56.630 57.345 0.107 0.000 1.204 368 W CB 1.310 30.811 29.460 0.068 0.000 1.213 368 W HN 0.249 nan 8.180 nan 0.000 0.539 369 L N 4.379 125.778 121.223 0.293 0.000 2.504 369 L HA 0.546 4.886 4.340 0.000 0.000 0.265 369 L C -0.506 176.468 176.870 0.174 0.000 0.975 369 L CA -0.140 54.831 54.840 0.219 0.000 0.864 369 L CB 0.792 42.960 42.059 0.182 0.000 1.212 369 L HN 0.363 nan 8.230 nan 0.000 0.416 370 S N 3.047 118.856 115.700 0.182 0.000 2.569 370 S HA 1.038 5.508 4.470 0.000 0.000 0.280 370 S C -0.705 173.968 174.600 0.121 0.000 1.111 370 S CA -0.285 58.005 58.200 0.150 0.000 0.887 370 S CB 2.100 65.403 63.200 0.172 0.000 1.095 370 S HN 0.941 nan 8.310 nan 0.000 0.476 371 A N 0.303 123.193 122.820 0.117 0.000 2.556 371 A HA 1.058 5.378 4.320 0.000 0.000 0.294 371 A C -0.079 177.568 177.584 0.105 0.000 1.091 371 A CA -0.447 51.660 52.037 0.116 0.000 0.704 371 A CB 1.441 20.519 19.000 0.131 0.000 1.300 371 A HN 2.048 nan 8.150 nan 0.000 0.406 372 G N -1.074 107.787 108.800 0.102 0.000 2.523 372 G HA2 0.639 4.599 3.960 0.000 0.000 0.291 372 G HA3 0.639 4.599 3.960 0.000 0.000 0.291 372 G C -1.037 173.879 174.900 0.028 0.000 1.450 372 G CA 0.406 45.543 45.100 0.062 0.000 0.790 372 G HN 1.303 nan 8.290 nan 0.000 0.496 373 T N -1.139 113.390 114.554 -0.041 0.000 2.906 373 T HA 0.785 5.135 4.350 0.000 0.000 0.295 373 T C -0.966 173.615 174.700 -0.198 0.000 1.075 373 T CA -0.288 61.688 62.100 -0.208 0.000 1.005 373 T CB 2.024 70.780 68.868 -0.186 0.000 1.136 373 T HN 0.625 nan 8.240 nan 0.000 0.498 374 T N 3.408 117.794 114.554 -0.279 0.000 2.890 374 T HA 0.393 4.743 4.350 0.000 0.000 0.295 374 T C -1.859 172.659 174.700 -0.303 0.000 0.993 374 T CA -0.340 61.616 62.100 -0.241 0.000 0.979 374 T CB 0.513 69.251 68.868 -0.218 0.000 0.967 374 T HN 0.525 nan 8.240 nan 0.000 0.441 375 Y N 3.772 123.762 120.300 -0.517 0.000 2.417 375 Y HA 0.643 5.193 4.550 0.000 0.000 0.336 375 Y C -0.131 175.352 175.900 -0.695 0.000 0.961 375 Y CA -1.555 56.024 58.100 -0.868 0.000 1.215 375 Y CB 0.212 37.965 38.460 -1.178 0.000 1.120 375 Y HN 0.753 nan 8.280 nan 0.000 0.499 376 A N 5.532 127.727 122.820 -1.040 0.000 2.366 376 A HA 0.382 4.702 4.320 0.000 0.000 0.272 376 A C -0.286 176.618 177.584 -1.133 0.000 1.135 376 A CA -0.292 51.287 52.037 -0.762 0.000 0.804 376 A CB -0.031 18.720 19.000 -0.416 0.000 1.064 376 A HN 0.860 nan 8.150 nan 0.000 0.499 377 F N 0.679 120.233 119.950 -0.660 0.000 2.374 377 F HA 0.103 4.630 4.527 0.000 0.000 0.291 377 F C 0.999 176.647 175.800 -0.254 0.000 1.084 377 F CA 1.080 58.795 58.000 -0.474 0.000 1.413 377 F CB 0.101 38.957 39.000 -0.240 0.000 1.099 377 F HN 0.711 nan 8.300 nan 0.000 0.534 378 N N -2.002 116.692 118.700 -0.010 0.000 2.776 378 N HA 0.071 4.811 4.740 0.000 0.000 0.215 378 N C -0.161 175.316 175.510 -0.055 0.000 1.347 378 N CA -0.414 52.621 53.050 -0.025 0.000 1.323 378 N CB -0.578 37.926 38.487 0.029 0.000 1.547 378 N HN 0.070 nan 8.380 nan 0.000 0.582 379 K N -1.867 118.479 120.400 -0.091 0.000 3.548 379 K HA -0.296 4.024 4.320 0.000 0.000 0.303 379 K C -0.245 176.274 176.600 -0.135 0.000 1.234 379 K CA 2.146 58.371 56.287 -0.103 0.000 1.024 379 K CB -1.016 31.434 32.500 -0.083 0.000 1.306 379 K HN 0.381 nan 8.250 nan 0.000 0.423 380 D N -0.844 119.469 120.400 -0.146 0.000 2.470 380 D HA 0.219 4.860 4.640 0.000 0.000 0.238 380 D C 0.060 176.189 176.300 -0.285 0.000 1.054 380 D CA 0.965 54.777 54.000 -0.314 0.000 0.896 380 D CB 0.694 41.308 40.800 -0.310 0.000 1.118 380 D HN 0.354 nan 8.370 nan 0.000 0.497 381 A N 0.426 123.231 122.820 -0.025 0.000 2.381 381 A HA 0.672 4.992 4.320 0.000 0.000 0.299 381 A C -0.631 177.047 177.584 0.156 0.000 1.049 381 A CA -0.486 51.614 52.037 0.104 0.000 0.715 381 A CB 1.382 20.449 19.000 0.112 0.000 1.222 381 A HN -0.002 nan 8.150 nan 0.000 0.428 382 S N 0.669 116.452 115.700 0.139 0.000 2.541 382 S HA 0.757 5.227 4.470 0.000 0.000 0.271 382 S C -1.151 173.485 174.600 0.060 0.000 1.133 382 S CA -0.660 57.624 58.200 0.140 0.000 0.876 382 S CB 1.369 64.525 63.200 -0.072 0.000 1.105 382 S HN 1.796 nan 8.310 nan 0.000 0.470 383 V N 1.313 121.242 119.914 0.025 0.000 2.667 383 V HA 0.692 4.812 4.120 0.000 0.000 0.308 383 V C -1.576 174.380 176.094 -0.230 0.000 1.048 383 V CA -0.450 61.697 62.300 -0.255 0.000 0.928 383 V CB 1.852 33.448 31.823 -0.378 0.000 1.004 383 V HN 1.057 nan 8.190 nan 0.000 0.444 384 D N 3.252 123.494 120.400 -0.264 0.000 2.457 384 D HA 0.684 5.324 4.640 0.000 0.000 0.240 384 D C -1.157 175.034 176.300 -0.182 0.000 1.041 384 D CA -0.050 53.836 54.000 -0.190 0.000 0.861 384 D CB 2.269 42.973 40.800 -0.161 0.000 1.394 384 D HN 0.386 nan 8.370 nan 0.000 0.473 385 V N 0.275 120.109 119.914 -0.133 0.000 2.686 385 V HA 0.832 4.952 4.120 0.000 0.000 0.306 385 V C 0.314 176.356 176.094 -0.086 0.000 1.065 385 V CA -0.781 61.450 62.300 -0.115 0.000 0.894 385 V CB 2.073 33.908 31.823 0.020 0.000 1.004 385 V HN 0.659 nan 8.190 nan 0.000 0.424 386 G N 2.070 110.785 108.800 -0.141 0.000 2.574 386 G HA2 0.794 4.754 3.960 0.000 0.000 0.299 386 G HA3 0.794 4.754 3.960 0.000 0.000 0.299 386 G C -1.764 173.178 174.900 0.070 0.000 1.298 386 G CA -0.808 44.260 45.100 -0.053 0.000 0.952 386 G HN 0.667 nan 8.290 nan 0.000 0.477 387 V N -0.164 119.837 119.914 0.144 0.000 2.817 387 V HA 0.720 4.840 4.120 0.000 0.000 0.303 387 V C -0.513 175.695 176.094 0.189 0.000 1.151 387 V CA -0.753 61.702 62.300 0.258 0.000 0.929 387 V CB 1.808 33.838 31.823 0.345 0.000 1.030 387 V HN 0.912 nan 8.190 nan 0.000 0.427 388 S N 2.827 118.624 115.700 0.162 0.000 2.546 388 S HA 0.776 5.247 4.470 0.000 0.000 0.274 388 S C -2.086 172.424 174.600 -0.150 0.000 1.121 388 S CA -0.417 57.812 58.200 0.048 0.000 0.887 388 S CB 1.599 64.840 63.200 0.068 0.000 1.094 388 S HN 0.748 nan 8.310 nan 0.000 0.474 389 Y N 3.911 123.959 120.300 -0.419 0.000 2.350 389 Y HA 0.684 5.234 4.550 0.000 0.000 0.338 389 Y C -0.848 174.743 175.900 -0.514 0.000 0.961 389 Y CA -0.678 56.968 58.100 -0.758 0.000 1.100 389 Y CB 1.266 39.160 38.460 -0.943 0.000 1.179 389 Y HN 0.639 nan 8.280 nan 0.000 0.454 390 M N 7.776 126.661 119.600 -1.192 0.000 2.181 390 M HA 0.290 4.770 4.480 0.000 0.000 0.323 390 M C -1.233 174.530 176.300 -0.896 0.000 1.004 390 M CA -0.596 54.158 55.300 -0.911 0.000 0.941 390 M CB 1.199 33.270 32.600 -0.882 0.000 1.579 390 M HN 0.765 nan 8.290 nan 0.000 0.427 391 H N 1.438 120.138 119.070 -0.618 0.000 2.821 391 H HA 0.904 5.460 4.556 0.000 0.000 0.373 391 H C -1.425 173.888 175.328 -0.026 0.000 1.165 391 H CA -0.840 54.990 56.048 -0.363 0.000 1.154 391 H CB 1.724 31.362 29.762 -0.208 0.000 1.765 391 H HN 0.755 nan 8.280 nan 0.000 0.549 392 G N 0.932 109.596 108.800 -0.227 0.000 2.694 392 G HA2 0.336 4.296 3.960 0.000 0.000 0.290 392 G HA3 0.336 4.296 3.960 0.000 0.000 0.290 392 G C -1.234 173.627 174.900 -0.065 0.000 1.386 392 G CA -0.870 44.157 45.100 -0.121 0.000 0.872 392 G HN 0.638 nan 8.290 nan 0.000 0.475 393 Q N 0.142 119.965 119.800 0.039 0.000 2.327 393 Q HA 0.494 4.835 4.340 0.000 0.000 0.254 393 Q C 0.328 176.348 176.000 0.035 0.000 0.952 393 Q CA 0.058 55.886 55.803 0.042 0.000 0.884 393 Q CB 0.756 29.556 28.738 0.105 0.000 1.224 393 Q HN 0.408 nan 8.270 nan 0.000 0.422 394 S N 2.054 117.774 115.700 0.034 0.000 2.565 394 S HA 0.477 4.947 4.470 0.000 0.000 0.276 394 S C -0.464 174.162 174.600 0.043 0.000 1.326 394 S CA -0.457 57.765 58.200 0.037 0.000 1.045 394 S CB 0.538 63.763 63.200 0.042 0.000 0.918 394 S HN 0.550 nan 8.310 nan 0.000 0.505 395 V N 0.223 120.164 119.914 0.045 0.000 3.046 395 V HA 0.778 4.898 4.120 0.000 0.000 0.316 395 V C -1.104 175.034 176.094 0.073 0.000 1.104 395 V CA -1.280 61.050 62.300 0.050 0.000 1.006 395 V CB 1.650 33.493 31.823 0.034 0.000 1.058 395 V HN 0.506 nan 8.190 nan 0.000 0.440 396 K N 2.169 122.616 120.400 0.078 0.000 2.213 396 K HA 0.749 5.069 4.320 0.000 0.000 0.270 396 K C -0.902 175.774 176.600 0.125 0.000 1.002 396 K CA -0.330 56.021 56.287 0.106 0.000 0.868 396 K CB 1.290 33.843 32.500 0.088 0.000 1.093 396 K HN 0.742 nan 8.250 nan 0.000 0.454 397 I N 2.679 123.365 120.570 0.193 0.000 2.418 397 I HA 0.321 4.491 4.170 0.000 0.000 0.287 397 I C -0.555 175.758 176.117 0.327 0.000 1.008 397 I CA -0.860 60.574 61.300 0.223 0.000 1.104 397 I CB 1.620 39.729 38.000 0.181 0.000 1.264 397 I HN 0.359 nan 8.210 nan 0.000 0.438 398 N N 6.060 124.900 118.700 0.234 0.000 2.558 398 N HA 0.290 5.030 4.740 0.000 0.000 0.242 398 N C -0.972 174.675 175.510 0.229 0.000 0.979 398 N CA -0.261 52.921 53.050 0.220 0.000 0.931 398 N CB 1.886 40.450 38.487 0.128 0.000 1.122 398 N HN 0.628 nan 8.380 nan 0.000 0.508 399 E N 1.106 121.511 120.200 0.342 0.000 2.218 399 E HA 0.491 4.842 4.350 0.000 0.000 0.263 399 E C 0.548 177.308 176.600 0.267 0.000 0.879 399 E CA -0.608 55.968 56.400 0.292 0.000 0.762 399 E CB 1.236 31.123 29.700 0.312 0.000 1.166 399 E HN 0.627 nan 8.360 nan 0.000 0.415 400 G N 5.509 114.378 108.800 0.115 0.000 2.583 400 G HA2 -0.275 3.685 3.960 0.000 0.000 0.292 400 G HA3 -0.275 3.685 3.960 0.000 0.000 0.292 400 G C -1.569 173.252 174.900 -0.130 0.000 1.203 400 G CA 0.121 45.214 45.100 -0.011 0.000 0.987 400 G HN 0.620 nan 8.290 nan 0.000 0.554 401 P HA 0.312 nan 4.420 nan 0.000 0.254 401 P C -0.619 176.428 177.300 -0.423 0.000 1.494 401 P CA 0.190 63.036 63.100 -0.422 0.000 0.961 401 P CB -0.138 31.244 31.700 -0.530 0.000 1.493 402 Y N -0.041 120.228 120.300 -0.053 0.000 2.487 402 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 402 Y C 0.753 176.519 175.900 -0.223 0.000 1.076 402 Y CA -1.065 56.894 58.100 -0.234 0.000 1.115 402 Y CB 1.979 40.236 38.460 -0.338 0.000 1.235 402 Y HN -0.225 nan 8.280 nan 0.000 0.468 403 Q N 2.768 122.419 119.800 -0.249 0.000 2.290 403 Q HA 0.442 4.782 4.340 0.000 0.000 0.269 403 Q C -1.731 174.134 176.000 -0.226 0.000 1.016 403 Q CA -0.510 55.231 55.803 -0.102 0.000 0.754 403 Q CB 1.787 30.502 28.738 -0.037 0.000 1.247 403 Q HN 0.506 nan 8.270 nan 0.000 0.451 404 F N 0.115 120.126 119.950 0.102 0.000 2.639 404 F HA 0.569 5.096 4.527 0.000 0.000 0.339 404 F C 0.134 175.983 175.800 0.081 0.000 1.071 404 F CA -1.102 56.955 58.000 0.096 0.000 0.994 404 F CB 1.511 40.581 39.000 0.117 0.000 1.341 404 F HN 0.315 nan 8.300 nan 0.000 0.498 405 E N 0.149 120.540 120.200 0.319 0.000 2.256 405 E HA 0.518 4.868 4.350 0.000 0.000 0.268 405 E C -1.625 175.072 176.600 0.163 0.000 0.877 405 E CA -0.489 56.023 56.400 0.187 0.000 0.757 405 E CB 2.038 31.817 29.700 0.132 0.000 1.183 405 E HN 0.522 nan 8.360 nan 0.000 0.418 406 S N 3.124 118.889 115.700 0.108 0.000 2.521 406 S HA 0.509 4.979 4.470 0.000 0.000 0.295 406 S C -1.529 173.095 174.600 0.039 0.000 1.098 406 S CA -0.720 57.520 58.200 0.066 0.000 0.999 406 S CB 1.042 64.263 63.200 0.036 0.000 1.034 406 S HN 0.518 nan 8.310 nan 0.000 0.483 407 E N 1.890 122.106 120.200 0.025 0.000 2.317 407 E HA 0.808 5.158 4.350 0.000 0.000 0.270 407 E C -0.322 176.273 176.600 -0.008 0.000 0.885 407 E CA -1.150 55.259 56.400 0.015 0.000 0.760 407 E CB 1.608 31.326 29.700 0.031 0.000 1.227 407 E HN 0.700 nan 8.360 nan 0.000 0.434 408 G N 1.306 110.092 108.800 -0.023 0.000 2.766 408 G HA2 0.544 4.504 3.960 0.000 0.000 0.297 408 G HA3 0.544 4.504 3.960 0.000 0.000 0.297 408 G C -1.501 173.351 174.900 -0.080 0.000 1.431 408 G CA -1.014 44.054 45.100 -0.052 0.000 1.042 408 G HN 0.668 nan 8.290 nan 0.000 0.542 409 K N -0.165 120.179 120.400 -0.093 0.000 2.439 409 K HA 0.929 5.249 4.320 0.000 0.000 0.260 409 K C -1.064 175.401 176.600 -0.225 0.000 1.032 409 K CA -1.080 55.093 56.287 -0.190 0.000 0.882 409 K CB 2.537 35.003 32.500 -0.057 0.000 1.420 409 K HN 1.503 nan 8.250 nan 0.000 0.455 410 A N 0.357 122.924 122.820 -0.421 0.000 2.577 410 A HA 0.548 4.868 4.320 0.000 0.000 0.297 410 A C -2.471 174.859 177.584 -0.423 0.000 1.060 410 A CA -0.878 50.979 52.037 -0.300 0.000 0.697 410 A CB 0.726 19.544 19.000 -0.304 0.000 1.281 410 A HN 0.643 nan 8.150 nan 0.000 0.402 411 W N 1.676 122.920 121.300 -0.095 0.000 2.573 411 W HA 0.689 5.349 4.660 0.000 0.000 0.326 411 W C -0.551 175.918 176.519 -0.082 0.000 1.049 411 W CA -0.457 56.881 57.345 -0.012 0.000 1.220 411 W CB 1.786 31.281 29.460 0.057 0.000 1.373 411 W HN 0.441 nan 8.180 nan 0.000 0.507 412 L N 4.262 125.578 121.223 0.156 0.000 2.362 412 L HA 0.525 4.865 4.340 0.000 0.000 0.275 412 L C -1.114 175.911 176.870 0.257 0.000 0.998 412 L CA -0.934 53.962 54.840 0.093 0.000 0.820 412 L CB 1.301 43.355 42.059 -0.007 0.000 1.270 412 L HN 0.315 nan 8.230 nan 0.000 0.415 413 F N 1.636 121.622 119.950 0.060 0.000 2.540 413 F HA 0.816 5.343 4.527 0.000 0.000 0.317 413 F C -0.117 175.690 175.800 0.011 0.000 1.104 413 F CA -0.699 57.351 58.000 0.083 0.000 0.913 413 F CB 2.303 41.388 39.000 0.142 0.000 1.170 413 F HN 0.401 nan 8.300 nan 0.000 0.450 414 G N 2.993 111.340 108.800 -0.755 0.000 2.741 414 G HA2 0.533 4.493 3.960 0.000 0.000 0.293 414 G HA3 0.533 4.493 3.960 0.000 0.000 0.293 414 G C -1.788 172.756 174.900 -0.593 0.000 1.457 414 G CA -0.742 44.009 45.100 -0.582 0.000 1.098 414 G HN 0.672 nan 8.290 nan 0.000 0.536 415 T N 2.225 116.538 114.554 -0.401 0.000 2.856 415 T HA 0.611 4.961 4.350 0.000 0.000 0.283 415 T C -0.377 174.340 174.700 0.028 0.000 1.008 415 T CA -0.808 61.184 62.100 -0.180 0.000 0.997 415 T CB 1.696 70.557 68.868 -0.011 0.000 0.992 415 T HN 0.429 nan 8.240 nan 0.000 0.454 416 N N 1.020 119.711 118.700 -0.015 0.000 2.242 416 N HA 0.538 5.278 4.740 0.000 0.000 0.292 416 N C -1.815 173.705 175.510 0.017 0.000 1.125 416 N CA -0.458 52.661 53.050 0.116 0.000 0.783 416 N CB 2.206 40.708 38.487 0.024 0.000 1.558 416 N HN 0.353 nan 8.380 nan 0.000 0.472 417 F N 1.034 121.019 119.950 0.058 0.000 2.507 417 F HA 0.452 4.979 4.527 0.000 0.000 0.325 417 F C 0.029 175.886 175.800 0.096 0.000 1.116 417 F CA -0.704 57.348 58.000 0.086 0.000 0.930 417 F CB 1.340 40.401 39.000 0.102 0.000 1.146 417 F HN 0.273 nan 8.300 nan 0.000 0.447 418 N N 1.589 120.417 118.700 0.214 0.000 2.362 418 N HA 0.621 5.361 4.740 0.000 0.000 0.299 418 N C -1.967 173.695 175.510 0.254 0.000 1.170 418 N CA -0.872 52.291 53.050 0.189 0.000 0.825 418 N CB 1.974 40.502 38.487 0.068 0.000 1.299 418 N HN 0.552 nan 8.380 nan 0.000 0.502 419 Y N -0.045 120.290 120.300 0.058 0.000 2.376 419 Y HA 0.578 5.128 4.550 0.000 0.000 0.321 419 Y C -1.647 174.109 175.900 -0.240 0.000 1.189 419 Y CA -0.977 57.057 58.100 -0.111 0.000 1.069 419 Y CB 1.002 39.357 38.460 -0.174 0.000 1.292 419 Y HN 0.753 nan 8.280 nan 0.000 0.430 420 A N 5.191 127.528 122.820 -0.806 0.000 2.312 420 A HA 0.800 5.120 4.320 0.000 0.000 0.328 420 A C -1.573 175.448 177.584 -0.938 0.000 1.158 420 A CA -0.345 51.339 52.037 -0.587 0.000 0.821 420 A CB 0.453 19.264 19.000 -0.315 0.000 1.170 420 A HN 0.568 nan 8.150 nan 0.000 0.490 421 F N 0.000 119.771 119.950 -0.299 0.000 2.450 421 F HA 0.425 4.952 4.527 0.000 0.000 0.328 421 F C 0.924 176.565 175.800 -0.264 0.000 1.068 421 F CA -0.313 57.489 58.000 -0.329 0.000 1.007 421 F CB 0.848 39.652 39.000 -0.326 0.000 1.251 421 F HN 0.743 nan 8.300 nan 0.000 0.492 422 H N -1.278 117.911 119.070 0.199 0.000 3.094 422 H HA 0.061 4.617 4.556 0.000 0.000 0.320 422 H C -0.545 174.875 175.328 0.153 0.000 1.000 422 H CA -0.416 55.733 56.048 0.169 0.000 1.413 422 H CB -0.775 29.108 29.762 0.203 0.000 1.405 422 H HN 0.453 nan 8.280 nan 0.000 0.586 423 H N 1.491 120.687 119.070 0.210 0.000 3.134 423 H HA -0.046 4.510 4.556 0.000 0.000 0.326 423 H C 0.007 175.524 175.328 0.314 0.000 1.017 423 H CA 0.962 57.111 56.048 0.169 0.000 1.359 423 H CB 0.052 29.892 29.762 0.130 0.000 1.300 423 H HN 0.752 nan 8.280 nan 0.000 0.596 424 H N 1.805 121.034 119.070 0.265 0.000 2.562 424 H HA 0.020 4.576 4.556 0.000 0.000 0.314 424 H C -0.029 175.465 175.328 0.278 0.000 1.079 424 H CA -0.898 55.312 56.048 0.268 0.000 1.349 424 H CB 0.469 30.361 29.762 0.217 0.000 1.432 424 H HN 0.710 nan 8.280 nan 0.000 0.479 425 H N 3.039 122.270 119.070 0.268 0.000 3.604 425 H HA -0.170 4.386 4.556 0.000 0.000 0.193 425 H C 0.152 175.616 175.328 0.227 0.000 0.790 425 H CA 0.461 56.622 56.048 0.189 0.000 1.337 425 H CB -0.743 29.065 29.762 0.076 0.000 1.548 425 H HN 0.512 nan 8.280 nan 0.000 0.595 426 H N 2.529 121.564 119.070 -0.058 0.000 2.136 426 H HA 0.403 4.959 4.556 0.000 0.000 0.311 426 H C 0.001 175.253 175.328 -0.125 0.000 1.737 426 H CA 0.496 56.522 56.048 -0.037 0.000 1.439 426 H CB 0.543 30.343 29.762 0.063 0.000 1.733 426 H HN 0.795 nan 8.280 nan 0.000 0.637 427 H N 0.000 118.690 119.070 -0.633 0.000 2.539 427 H HA 0.000 4.556 4.556 0.000 0.000 0.296 427 H CA 0.000 55.810 56.048 -0.397 0.000 1.023 427 H CB 0.000 29.560 29.762 -0.337 0.000 1.292 427 H HN 0.000 nan 8.280 nan 0.000 0.496