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 1le9_1_E DATA FIRST_RESID 19 DATA SEQUENCE AYVEIIEQPK QRGMRFRYKC EGRSAGSIPG ERSTDTTKTH PTIKINGYTG DATA SEQUENCE PGTVRISLVT KDPPHRPHPH ELVGKDCRDG YYEADLCPDR SIHSFQNLGI DATA SEQUENCE QCVKKRDLEQ AISQRIQTNN NPFHVPIEEQ RGDYDLNAVR LCFQVTVRDP DATA SEQUENCE AGRPLLLTPV LSHPIFDNRA PNTAELKICR VNRNSGSCLG GDEIFLLCDK DATA SEQUENCE VQKEDIEVYF TGPGWEARGS FSQADVHRQV AIVFRTPPYA DPSLQAPVRV DATA SEQUENCE SMQLRRPSDR ELSEPMEFQY LPD 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.680 177.584 0.160 0.000 1.274 19 A CA 0.000 52.065 52.037 0.046 0.000 0.836 19 A CB 0.000 19.015 19.000 0.025 0.000 0.831 20 Y N 2.237 122.521 120.300 -0.028 0.000 2.215 20 Y HA 0.452 5.002 4.550 -0.000 0.000 0.314 20 Y C -1.197 174.688 175.900 -0.025 0.000 1.246 20 Y CA -0.476 57.616 58.100 -0.014 0.000 1.321 20 Y CB 0.407 38.870 38.460 0.006 0.000 1.293 20 Y HN 0.753 nan 8.280 nan 0.000 0.387 21 V N 3.739 123.531 119.914 -0.202 0.000 3.488 21 V HA 0.683 4.803 4.120 -0.000 0.000 0.291 21 V C -0.334 175.532 176.094 -0.381 0.000 1.163 21 V CA -0.453 61.733 62.300 -0.190 0.000 0.971 21 V CB 1.796 33.514 31.823 -0.175 0.000 1.245 21 V HN 0.667 nan 8.190 nan 0.000 0.456 22 E N 0.347 120.378 120.200 -0.282 0.000 2.486 22 E HA 0.021 4.371 4.350 -0.000 0.000 0.217 22 E C -1.270 175.209 176.600 -0.202 0.000 1.196 22 E CA -0.344 55.905 56.400 -0.252 0.000 0.481 22 E CB -0.242 29.319 29.700 -0.232 0.000 0.928 22 E HN 0.601 nan 8.360 nan 0.000 0.433 23 I N 5.526 125.934 120.570 -0.269 0.000 2.845 23 I HA -0.076 4.094 4.170 -0.000 0.000 0.290 23 I C 1.732 177.762 176.117 -0.146 0.000 1.202 23 I CA 0.736 61.876 61.300 -0.266 0.000 1.406 23 I CB 0.036 37.871 38.000 -0.275 0.000 1.383 23 I HN 0.471 nan 8.210 nan 0.000 0.549 24 I N 1.647 122.161 120.570 -0.093 0.000 3.783 24 I HA 0.196 4.366 4.170 -0.000 0.000 0.310 24 I C 0.292 176.394 176.117 -0.025 0.000 1.274 24 I CA 0.326 61.598 61.300 -0.046 0.000 1.294 24 I CB -0.085 37.906 38.000 -0.015 0.000 1.051 24 I HN 0.439 nan 8.210 nan 0.000 0.435 25 E N 2.635 122.826 120.200 -0.016 0.000 3.167 25 E HA 0.264 4.614 4.350 -0.000 0.000 0.212 25 E C -0.838 175.777 176.600 0.025 0.000 1.143 25 E CA -0.261 56.149 56.400 0.017 0.000 1.002 25 E CB 0.617 30.350 29.700 0.055 0.000 1.315 25 E HN 0.312 nan 8.360 nan 0.000 0.422 26 Q N 2.841 122.641 119.800 0.000 0.000 2.337 26 Q HA 0.143 4.483 4.340 -0.000 0.000 0.270 26 Q C -1.897 174.143 176.000 0.067 0.000 1.002 26 Q CA -1.474 54.341 55.803 0.020 0.000 0.888 26 Q CB 0.248 28.966 28.738 -0.033 0.000 1.222 26 Q HN 0.255 nan 8.270 nan 0.000 0.400 27 P HA -0.029 nan 4.420 nan 0.000 0.273 27 P C -0.769 176.592 177.300 0.101 0.000 1.250 27 P CA -0.221 62.930 63.100 0.084 0.000 0.793 27 P CB 0.696 32.441 31.700 0.076 0.000 1.011 28 K N 1.463 121.917 120.400 0.091 0.000 2.402 28 K HA -0.029 4.291 4.320 -0.000 0.000 0.285 28 K C 1.539 178.223 176.600 0.141 0.000 1.054 28 K CA 0.097 56.446 56.287 0.103 0.000 1.001 28 K CB 0.197 32.745 32.500 0.081 0.000 0.946 28 K HN 0.343 nan 8.250 nan 0.000 0.473 29 Q N 2.836 122.741 119.800 0.174 0.000 1.858 29 Q HA -0.194 4.146 4.340 -0.000 0.000 0.240 29 Q C 0.035 176.259 176.000 0.372 0.000 1.014 29 Q CA 1.723 57.685 55.803 0.265 0.000 0.884 29 Q CB 0.047 28.942 28.738 0.263 0.000 0.957 29 Q HN 0.487 nan 8.270 nan 0.000 0.419 30 R N -1.082 119.580 120.500 0.269 0.000 2.255 30 R HA 0.403 4.743 4.340 -0.000 0.000 0.326 30 R C -0.457 175.907 176.300 0.107 0.000 0.986 30 R CA 0.422 56.637 56.100 0.191 0.000 0.847 30 R CB 1.624 31.931 30.300 0.012 0.000 1.111 30 R HN 0.568 nan 8.270 nan 0.000 0.452 31 G N 2.931 111.791 108.800 0.100 0.000 2.519 31 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.229 31 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.229 31 G C -0.815 174.129 174.900 0.072 0.000 1.333 31 G CA -0.731 44.408 45.100 0.065 0.000 0.939 31 G HN 0.396 nan 8.290 nan 0.000 0.501 32 M N 0.872 120.521 119.600 0.082 0.000 2.298 32 M HA 0.374 4.854 4.480 -0.000 0.000 0.255 32 M C -0.723 175.635 176.300 0.098 0.000 1.021 32 M CA -0.495 54.863 55.300 0.098 0.000 0.968 32 M CB 1.537 34.214 32.600 0.129 0.000 2.037 32 M HN 0.471 nan 8.290 nan 0.000 0.478 33 R N 3.733 124.284 120.500 0.085 0.000 2.459 33 R HA 0.646 4.986 4.340 -0.000 0.000 0.281 33 R C 0.224 176.666 176.300 0.236 0.000 1.050 33 R CA -0.471 55.671 56.100 0.070 0.000 1.055 33 R CB 0.836 31.163 30.300 0.046 0.000 1.045 33 R HN 0.464 nan 8.270 nan 0.000 0.495 34 F N 0.559 120.524 119.950 0.024 0.000 2.100 34 F HA 0.213 4.740 4.527 -0.000 0.000 0.184 34 F C 0.976 176.779 175.800 0.006 0.000 0.714 34 F CA -0.220 57.768 58.000 -0.020 0.000 1.106 34 F CB 0.205 39.159 39.000 -0.078 0.000 2.203 34 F HN 0.399 nan 8.300 nan 0.000 0.664 35 R N -1.775 118.882 120.500 0.262 0.000 2.829 35 R HA 0.317 4.657 4.340 -0.000 0.000 0.284 35 R C -2.353 174.093 176.300 0.243 0.000 1.006 35 R CA -0.664 55.556 56.100 0.200 0.000 0.844 35 R CB 0.498 30.841 30.300 0.073 0.000 1.309 35 R HN 0.309 nan 8.270 nan 0.000 0.494 36 Y N 0.333 120.625 120.300 -0.012 0.000 2.605 36 Y HA 0.370 4.920 4.550 -0.000 0.000 0.343 36 Y C 0.851 176.739 175.900 -0.019 0.000 1.036 36 Y CA -0.974 57.117 58.100 -0.015 0.000 1.065 36 Y CB 1.706 40.170 38.460 0.006 0.000 1.288 36 Y HN 0.664 nan 8.280 nan 0.000 0.481 37 K N 1.019 121.473 120.400 0.090 0.000 1.965 37 K HA -0.166 4.153 4.320 -0.000 0.000 0.218 37 K C 1.928 178.572 176.600 0.074 0.000 1.048 37 K CA 2.430 58.745 56.287 0.047 0.000 0.960 37 K CB -0.945 31.570 32.500 0.025 0.000 0.732 37 K HN 0.884 nan 8.250 nan 0.000 0.444 38 C N 0.943 120.302 119.300 0.098 0.000 2.385 38 C HA -0.060 4.400 4.460 -0.000 0.000 0.306 38 C C 0.518 175.544 174.990 0.060 0.000 1.433 38 C CA -0.202 58.858 59.018 0.071 0.000 1.796 38 C CB -1.769 26.014 27.740 0.073 0.000 1.749 38 C HN 0.331 nan 8.230 nan 0.000 0.565 39 E N 0.326 120.576 120.200 0.083 0.000 2.280 39 E HA 0.467 4.817 4.350 -0.000 0.000 0.261 39 E C 0.711 177.337 176.600 0.043 0.000 1.088 39 E CA -0.214 56.223 56.400 0.062 0.000 0.915 39 E CB 0.702 30.456 29.700 0.090 0.000 1.141 39 E HN 0.416 nan 8.360 nan 0.000 0.433 40 G N 1.896 110.715 108.800 0.033 0.000 2.178 40 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.276 40 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.276 40 G C 0.219 175.132 174.900 0.023 0.000 1.038 40 G CA 0.410 45.525 45.100 0.024 0.000 1.177 40 G HN 0.307 nan 8.290 nan 0.000 0.396 41 R N 1.966 122.476 120.500 0.016 0.000 2.745 41 R HA 0.338 4.678 4.340 -0.000 0.000 0.251 41 R C 1.757 178.061 176.300 0.008 0.000 1.257 41 R CA 0.090 56.195 56.100 0.008 0.000 1.102 41 R CB 0.137 30.438 30.300 0.001 0.000 1.151 41 R HN 0.547 nan 8.270 nan 0.000 0.571 42 S N -1.566 114.136 115.700 0.003 0.000 1.971 42 S HA -0.321 4.149 4.470 -0.000 0.000 0.213 42 S C 0.254 174.861 174.600 0.012 0.000 1.054 42 S CA 1.535 59.739 58.200 0.006 0.000 1.702 42 S CB -1.536 61.668 63.200 0.006 0.000 2.322 42 S HN 0.893 nan 8.310 nan 0.000 0.569 43 A N 1.661 124.490 122.820 0.015 0.000 2.406 43 A HA 0.597 4.917 4.320 -0.000 0.000 0.243 43 A C 1.134 178.734 177.584 0.025 0.000 1.082 43 A CA 0.938 52.988 52.037 0.022 0.000 0.786 43 A CB -0.160 18.854 19.000 0.023 0.000 1.029 43 A HN 2.256 nan 8.150 nan 0.000 0.495 44 G N -1.180 107.640 108.800 0.034 0.000 2.525 44 G HA2 0.486 4.446 3.960 -0.000 0.000 0.685 44 G HA3 0.486 4.446 3.960 -0.000 0.000 0.685 44 G C -0.222 174.707 174.900 0.050 0.000 1.290 44 G CA 0.112 45.237 45.100 0.041 0.000 0.915 44 G HN 2.788 nan 8.290 nan 0.000 0.548 45 S N -1.169 114.565 115.700 0.057 0.000 2.523 45 S HA 0.296 4.766 4.470 -0.000 0.000 0.335 45 S C -0.481 174.168 174.600 0.081 0.000 0.817 45 S CA -0.011 58.237 58.200 0.080 0.000 0.800 45 S CB -0.327 62.958 63.200 0.140 0.000 1.106 45 S HN 1.515 nan 8.310 nan 0.000 0.490 46 I N 6.267 126.873 120.570 0.059 0.000 2.691 46 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 46 I C -1.260 174.903 176.117 0.078 0.000 1.143 46 I CA -1.090 60.242 61.300 0.054 0.000 1.364 46 I CB 0.043 38.052 38.000 0.015 0.000 1.435 46 I HN 0.525 nan 8.210 nan 0.000 0.551 47 P HA 0.069 nan 4.420 nan 0.000 0.280 47 P C 0.388 177.704 177.300 0.027 0.000 1.278 47 P CA -0.169 62.945 63.100 0.023 0.000 0.787 47 P CB 0.756 32.458 31.700 0.004 0.000 1.163 48 G N 0.072 108.866 108.800 -0.011 0.000 2.928 48 G HA2 0.155 4.115 3.960 -0.000 0.000 0.163 48 G HA3 0.155 4.115 3.960 -0.000 0.000 0.163 48 G C 0.749 175.666 174.900 0.027 0.000 1.573 48 G CA 0.372 45.479 45.100 0.011 0.000 1.084 48 G HN 0.614 nan 8.290 nan 0.000 0.569 49 E N -1.411 118.803 120.200 0.023 0.000 2.279 49 E HA 0.131 4.481 4.350 -0.000 0.000 0.199 49 E C 1.891 178.508 176.600 0.028 0.000 0.893 49 E CA -0.081 56.341 56.400 0.037 0.000 0.978 49 E CB 0.045 29.768 29.700 0.040 0.000 0.964 49 E HN 0.272 nan 8.360 nan 0.000 0.486 50 R N 1.410 121.919 120.500 0.015 0.000 2.978 50 R HA 0.308 4.648 4.340 -0.000 0.000 0.298 50 R C -0.312 175.989 176.300 0.000 0.000 1.296 50 R CA -0.105 56.002 56.100 0.012 0.000 1.181 50 R CB 0.021 30.327 30.300 0.011 0.000 1.348 50 R HN 0.146 nan 8.270 nan 0.000 0.585 51 S N -0.340 115.358 115.700 -0.004 0.000 2.572 51 S HA 0.123 4.593 4.470 -0.000 0.000 0.279 51 S C 0.639 175.234 174.600 -0.007 0.000 1.341 51 S CA 0.130 58.319 58.200 -0.019 0.000 1.043 51 S CB 0.893 64.078 63.200 -0.026 0.000 0.887 51 S HN 0.536 nan 8.310 nan 0.000 0.516 52 T N 0.916 115.463 114.554 -0.012 0.000 2.213 52 T HA 0.473 4.822 4.350 -0.000 0.000 0.184 52 T C -0.617 174.080 174.700 -0.005 0.000 0.716 52 T CA -0.450 61.648 62.100 -0.004 0.000 1.296 52 T CB 0.232 69.099 68.868 -0.002 0.000 2.422 52 T HN 0.485 nan 8.240 nan 0.000 0.446 53 D N 0.282 120.680 120.400 -0.003 0.000 2.785 53 D HA 0.341 4.980 4.640 -0.000 0.000 0.324 53 D C -0.025 176.274 176.300 -0.001 0.000 1.523 53 D CA 0.102 54.102 54.000 -0.002 0.000 0.789 53 D CB 1.015 41.816 40.800 0.003 0.000 1.171 53 D HN 0.577 nan 8.370 nan 0.000 0.447 54 T N -1.713 112.839 114.554 -0.004 0.000 3.100 54 T HA 0.104 4.454 4.350 -0.000 0.000 0.255 54 T C 0.482 175.179 174.700 -0.006 0.000 0.893 54 T CA 0.187 62.286 62.100 -0.002 0.000 0.882 54 T CB 1.707 70.575 68.868 -0.000 0.000 1.266 54 T HN -0.130 nan 8.240 nan 0.000 0.528 55 T N 2.343 116.888 114.554 -0.015 0.000 3.505 55 T HA 0.257 4.607 4.350 -0.000 0.000 0.308 55 T C 0.123 174.793 174.700 -0.050 0.000 0.767 55 T CA -0.589 61.496 62.100 -0.025 0.000 1.194 55 T CB 1.567 70.427 68.868 -0.014 0.000 0.997 55 T HN -0.106 nan 8.240 nan 0.000 0.504 56 K N 1.317 121.663 120.400 -0.089 0.000 1.985 56 K HA 0.093 4.412 4.320 -0.000 0.000 0.210 56 K C 0.315 176.820 176.600 -0.158 0.000 1.047 56 K CA 0.781 56.987 56.287 -0.135 0.000 0.932 56 K CB -0.050 32.325 32.500 -0.210 0.000 0.716 56 K HN 0.710 nan 8.250 nan 0.000 0.439 57 T N 0.953 115.367 114.554 -0.234 0.000 1.183 57 T HA -0.109 4.241 4.350 -0.000 0.000 0.708 57 T C -0.999 173.574 174.700 -0.212 0.000 0.972 57 T CA -0.300 61.708 62.100 -0.154 0.000 3.745 57 T CB -1.106 67.727 68.868 -0.059 0.000 2.139 57 T HN 0.278 nan 8.240 nan 0.000 0.410 58 H N 2.501 121.585 119.070 0.024 0.000 2.551 58 H HA 0.298 4.854 4.556 -0.000 0.000 0.358 58 H C -2.238 173.135 175.328 0.074 0.000 1.151 58 H CA -1.676 54.399 56.048 0.044 0.000 1.374 58 H CB 0.651 30.432 29.762 0.032 0.000 1.473 58 H HN 0.271 nan 8.280 nan 0.000 0.574 59 P HA -0.043 nan 4.420 nan 0.000 0.263 59 P C -0.077 177.427 177.300 0.340 0.000 1.195 59 P CA 0.460 63.696 63.100 0.227 0.000 0.762 59 P CB 0.402 32.232 31.700 0.216 0.000 0.799 60 T N 1.959 116.656 114.554 0.237 0.000 2.893 60 T HA 0.606 4.955 4.350 -0.000 0.000 0.293 60 T C -0.746 174.049 174.700 0.159 0.000 1.027 60 T CA -0.855 61.392 62.100 0.244 0.000 0.988 60 T CB 0.749 69.671 68.868 0.089 0.000 1.043 60 T HN 0.076 nan 8.240 nan 0.000 0.461 61 I N 2.570 123.274 120.570 0.223 0.000 2.428 61 I HA 0.548 4.718 4.170 -0.000 0.000 0.296 61 I C -0.097 176.036 176.117 0.027 0.000 0.985 61 I CA -0.767 60.511 61.300 -0.036 0.000 1.260 61 I CB 1.293 39.200 38.000 -0.156 0.000 1.389 61 I HN 0.807 nan 8.210 nan 0.000 0.484 62 K N 8.138 128.523 120.400 -0.025 0.000 2.265 62 K HA 0.486 4.806 4.320 -0.000 0.000 0.267 62 K C -1.622 175.035 176.600 0.095 0.000 0.994 62 K CA -0.565 55.750 56.287 0.046 0.000 0.860 62 K CB 0.735 33.263 32.500 0.046 0.000 1.099 62 K HN 0.512 nan 8.250 nan 0.000 0.448 63 I N 3.695 124.349 120.570 0.140 0.000 2.464 63 I HA 0.190 4.360 4.170 -0.000 0.000 0.277 63 I C -0.695 175.531 176.117 0.182 0.000 1.040 63 I CA -1.053 60.372 61.300 0.208 0.000 1.153 63 I CB 0.283 38.386 38.000 0.171 0.000 1.274 63 I HN 0.580 nan 8.210 nan 0.000 0.469 64 N N 3.761 122.560 118.700 0.166 0.000 2.441 64 N HA 0.385 5.125 4.740 -0.000 0.000 0.251 64 N C 1.388 176.848 175.510 -0.083 0.000 1.242 64 N CA 1.414 54.421 53.050 -0.071 0.000 0.898 64 N CB 0.720 38.973 38.487 -0.391 0.000 1.100 64 N HN 0.876 nan 8.380 nan 0.000 0.443 65 G N 0.935 109.699 108.800 -0.059 0.000 4.766 65 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.314 65 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.314 65 G C -0.006 174.914 174.900 0.034 0.000 1.427 65 G CA 0.502 45.584 45.100 -0.029 0.000 1.024 65 G HN 0.708 nan 8.290 nan 0.000 0.754 66 Y N 4.723 125.011 120.300 -0.021 0.000 2.804 66 Y HA 0.386 4.936 4.550 -0.000 0.000 0.338 66 Y C 0.890 176.797 175.900 0.012 0.000 1.252 66 Y CA 0.919 59.020 58.100 0.003 0.000 1.576 66 Y CB 0.207 38.679 38.460 0.019 0.000 1.223 66 Y HN 0.789 nan 8.280 nan 0.000 0.536 67 T N 3.621 117.933 114.554 -0.404 0.000 2.879 67 T HA 0.852 5.202 4.350 -0.000 0.000 0.290 67 T C -0.116 174.312 174.700 -0.453 0.000 0.993 67 T CA -0.192 61.769 62.100 -0.232 0.000 0.975 67 T CB 1.350 70.147 68.868 -0.117 0.000 0.981 67 T HN 1.206 nan 8.240 nan 0.000 0.439 68 G N 2.671 111.365 108.800 -0.177 0.000 2.341 68 G HA2 0.498 4.458 3.960 -0.000 0.000 0.293 68 G HA3 0.498 4.458 3.960 -0.000 0.000 0.293 68 G C -3.342 171.631 174.900 0.122 0.000 1.298 68 G CA -0.905 44.131 45.100 -0.107 0.000 0.868 68 G HN 0.694 nan 8.290 nan 0.000 0.540 69 P HA 0.521 nan 4.420 nan 0.000 0.271 69 P C 0.596 177.990 177.300 0.158 0.000 1.244 69 P CA 1.196 64.362 63.100 0.109 0.000 0.793 69 P CB 1.673 33.413 31.700 0.066 0.000 0.984 70 G N -0.826 108.026 108.800 0.087 0.000 2.609 70 G HA2 0.400 4.360 3.960 -0.000 0.000 0.082 70 G HA3 0.400 4.360 3.960 -0.000 0.000 0.082 70 G C -1.397 173.513 174.900 0.016 0.000 1.075 70 G CA -0.109 45.024 45.100 0.056 0.000 1.172 70 G HN 0.640 nan 8.290 nan 0.000 0.532 71 T N -0.410 114.146 114.554 0.003 0.000 3.486 71 T HA 0.464 4.813 4.350 -0.000 0.000 0.375 71 T C -1.475 173.240 174.700 0.025 0.000 1.459 71 T CA -0.236 61.861 62.100 -0.005 0.000 1.151 71 T CB 1.855 70.711 68.868 -0.019 0.000 1.336 71 T HN 0.951 nan 8.240 nan 0.000 0.477 72 V N 3.482 123.439 119.914 0.072 0.000 2.260 72 V HA 0.401 4.521 4.120 -0.000 0.000 0.263 72 V C 0.527 176.763 176.094 0.237 0.000 1.036 72 V CA -0.695 61.732 62.300 0.212 0.000 0.874 72 V CB 0.550 32.640 31.823 0.444 0.000 1.116 72 V HN 0.647 nan 8.190 nan 0.000 0.454 73 R N 3.420 123.970 120.500 0.083 0.000 2.491 73 R HA 0.402 4.742 4.340 -0.000 0.000 0.283 73 R C -0.857 175.469 176.300 0.044 0.000 1.072 73 R CA -0.106 56.023 56.100 0.048 0.000 1.048 73 R CB 0.579 30.799 30.300 -0.133 0.000 0.983 73 R HN 0.401 nan 8.270 nan 0.000 0.450 74 I N 3.182 123.834 120.570 0.138 0.000 2.476 74 I HA 0.199 4.369 4.170 -0.000 0.000 0.281 74 I C -0.415 175.676 176.117 -0.043 0.000 1.040 74 I CA -0.218 61.012 61.300 -0.117 0.000 1.094 74 I CB 1.320 39.152 38.000 -0.280 0.000 1.219 74 I HN 0.570 nan 8.210 nan 0.000 0.450 75 S N 5.796 121.419 115.700 -0.128 0.000 2.722 75 S HA 0.752 5.221 4.470 -0.000 0.000 0.292 75 S C -0.246 174.300 174.600 -0.089 0.000 1.135 75 S CA -0.612 57.556 58.200 -0.052 0.000 1.003 75 S CB 2.030 65.185 63.200 -0.075 0.000 1.067 75 S HN 0.304 nan 8.310 nan 0.000 0.546 76 L N 2.183 123.389 121.223 -0.029 0.000 2.264 76 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 76 L C 0.372 177.300 176.870 0.096 0.000 1.044 76 L CA -0.205 54.627 54.840 -0.014 0.000 0.807 76 L CB 0.878 42.915 42.059 -0.036 0.000 1.192 76 L HN 0.567 nan 8.230 nan 0.000 0.425 77 V N -0.539 119.446 119.914 0.118 0.000 4.198 77 V HA 0.771 4.891 4.120 -0.000 0.000 0.288 77 V C 0.162 176.428 176.094 0.287 0.000 1.363 77 V CA -0.437 61.982 62.300 0.199 0.000 0.908 77 V CB 1.560 33.486 31.823 0.172 0.000 1.293 77 V HN 0.636 nan 8.190 nan 0.000 0.463 78 T N -0.694 114.000 114.554 0.232 0.000 2.910 78 T HA 0.420 4.770 4.350 -0.000 0.000 0.287 78 T C 0.502 175.311 174.700 0.182 0.000 1.050 78 T CA -0.115 62.100 62.100 0.192 0.000 1.011 78 T CB 2.039 70.927 68.868 0.033 0.000 1.195 78 T HN 0.849 nan 8.240 nan 0.000 0.540 79 K N -0.148 120.330 120.400 0.130 0.000 2.137 79 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 79 K C -0.379 176.308 176.600 0.144 0.000 1.052 79 K CA 0.753 57.110 56.287 0.116 0.000 0.961 79 K CB 0.168 32.719 32.500 0.086 0.000 0.741 79 K HN 0.457 nan 8.250 nan 0.000 0.452 80 D N 1.260 121.695 120.400 0.057 0.000 2.264 80 D HA 0.101 4.741 4.640 -0.000 0.000 0.250 80 D C -1.872 174.268 176.300 -0.265 0.000 1.113 80 D CA -2.155 51.817 54.000 -0.048 0.000 0.871 80 D CB 1.363 42.111 40.800 -0.086 0.000 1.167 80 D HN -0.117 nan 8.370 nan 0.000 0.447 81 P HA -0.209 nan 4.420 nan 0.000 0.235 81 P C -1.786 174.852 177.300 -1.103 0.000 1.116 81 P CA 1.841 64.371 63.100 -0.950 0.000 0.991 81 P CB -0.831 30.629 31.700 -0.399 0.000 0.764 82 P HA -0.019 nan 4.420 nan 0.000 0.225 82 P C -0.791 176.318 177.300 -0.319 0.000 1.768 82 P CA 0.206 63.071 63.100 -0.392 0.000 0.943 82 P CB -1.429 30.123 31.700 -0.247 0.000 1.936 83 H N 1.327 120.268 119.070 -0.215 0.000 5.556 83 H HA -0.094 4.462 4.556 -0.000 0.000 0.132 83 H C 1.434 176.777 175.328 0.025 0.000 0.496 83 H CA -0.262 55.719 56.048 -0.112 0.000 1.281 83 H CB -0.592 29.063 29.762 -0.178 0.000 1.411 83 H HN 0.361 nan 8.280 nan 0.000 1.025 84 R N 0.355 120.900 120.500 0.074 0.000 2.784 84 R HA 0.115 4.454 4.340 -0.000 0.000 0.266 84 R C -2.853 173.578 176.300 0.218 0.000 1.044 84 R CA -1.848 54.327 56.100 0.126 0.000 1.151 84 R CB -0.361 29.984 30.300 0.075 0.000 1.037 84 R HN 0.058 nan 8.270 nan 0.000 0.478 85 P HA 0.049 nan 4.420 nan 0.000 0.270 85 P C -0.749 176.650 177.300 0.166 0.000 1.242 85 P CA 0.117 63.309 63.100 0.152 0.000 0.768 85 P CB 0.155 31.898 31.700 0.072 0.000 0.820 86 H N 6.630 125.752 119.070 0.087 0.000 2.964 86 H HA 0.030 4.586 4.556 -0.000 0.000 0.328 86 H C -0.895 174.306 175.328 -0.211 0.000 1.030 86 H CA -1.313 54.711 56.048 -0.040 0.000 1.445 86 H CB 0.772 30.531 29.762 -0.005 0.000 1.449 86 H HN 0.388 nan 8.280 nan 0.000 0.581 87 P HA -0.121 nan 4.420 nan 0.000 0.239 87 P C -0.581 176.712 177.300 -0.011 0.000 1.184 87 P CA 0.914 63.898 63.100 -0.193 0.000 0.760 87 P CB -0.003 31.462 31.700 -0.391 0.000 0.884 88 H N 0.669 119.751 119.070 0.020 0.000 2.548 88 H HA 0.245 4.801 4.556 -0.000 0.000 0.331 88 H C 0.360 175.586 175.328 -0.171 0.000 1.093 88 H CA -0.638 55.316 56.048 -0.157 0.000 1.367 88 H CB 0.928 30.453 29.762 -0.394 0.000 1.455 88 H HN 0.069 nan 8.280 nan 0.000 0.519 89 E N 3.099 123.271 120.200 -0.048 0.000 2.227 89 E HA 0.074 4.424 4.350 -0.000 0.000 0.282 89 E C -0.342 176.177 176.600 -0.135 0.000 1.015 89 E CA -0.501 55.849 56.400 -0.083 0.000 0.823 89 E CB 1.758 31.409 29.700 -0.081 0.000 1.081 89 E HN 0.362 nan 8.360 nan 0.000 0.396 90 L N 4.956 126.107 121.223 -0.118 0.000 2.391 90 L HA 0.055 4.394 4.340 -0.000 0.000 0.249 90 L C -0.194 176.614 176.870 -0.103 0.000 1.308 90 L CA -0.556 54.207 54.840 -0.129 0.000 1.209 90 L CB -0.059 41.938 42.059 -0.104 0.000 1.401 90 L HN 0.365 nan 8.230 nan 0.000 0.416 91 V N 1.271 121.120 119.914 -0.108 0.000 2.359 91 V HA 0.691 4.811 4.120 -0.000 0.000 0.248 91 V C 0.680 176.740 176.094 -0.056 0.000 1.091 91 V CA 0.395 62.645 62.300 -0.084 0.000 1.103 91 V CB -0.450 31.324 31.823 -0.082 0.000 1.176 91 V HN 0.600 nan 8.190 nan 0.000 0.488 92 G N 4.588 113.366 108.800 -0.036 0.000 2.793 92 G HA2 0.525 4.485 3.960 -0.000 0.000 0.248 92 G HA3 0.525 4.485 3.960 -0.000 0.000 0.248 92 G C -0.619 174.292 174.900 0.018 0.000 1.198 92 G CA -0.707 44.389 45.100 -0.007 0.000 0.865 92 G HN 0.879 nan 8.290 nan 0.000 0.534 93 K N 0.901 121.331 120.400 0.050 0.000 2.436 93 K HA 0.315 4.635 4.320 -0.000 0.000 0.275 93 K C -0.130 176.550 176.600 0.134 0.000 0.999 93 K CA 0.532 56.865 56.287 0.076 0.000 0.980 93 K CB 0.328 32.880 32.500 0.087 0.000 0.919 93 K HN 0.431 nan 8.250 nan 0.000 0.484 94 D N 0.212 120.653 120.400 0.068 0.000 2.913 94 D HA -0.203 4.437 4.640 -0.000 0.000 0.228 94 D C -0.816 175.460 176.300 -0.041 0.000 1.180 94 D CA 0.954 54.956 54.000 0.004 0.000 0.761 94 D CB -1.405 39.401 40.800 0.009 0.000 1.085 94 D HN 0.540 nan 8.370 nan 0.000 0.420 95 C N 1.372 120.659 119.300 -0.021 0.000 2.184 95 C HA 0.427 4.887 4.460 -0.000 0.000 0.328 95 C C 0.848 175.713 174.990 -0.209 0.000 1.081 95 C CA -0.664 58.294 59.018 -0.099 0.000 1.533 95 C CB -0.335 27.393 27.740 -0.021 0.000 1.905 95 C HN 0.065 nan 8.230 nan 0.000 0.439 96 R N 1.952 122.234 120.500 -0.363 0.000 2.534 96 R HA 0.419 4.759 4.340 -0.000 0.000 0.301 96 R C -0.393 175.603 176.300 -0.508 0.000 0.961 96 R CA -0.357 55.546 56.100 -0.328 0.000 0.871 96 R CB 1.041 31.212 30.300 -0.215 0.000 1.170 96 R HN 0.578 nan 8.270 nan 0.000 0.446 97 D N 1.434 121.662 120.400 -0.286 0.000 3.103 97 D HA -0.142 4.498 4.640 -0.000 0.000 0.211 97 D C 0.824 177.035 176.300 -0.148 0.000 1.100 97 D CA 1.827 55.722 54.000 -0.175 0.000 0.961 97 D CB -0.990 39.780 40.800 -0.050 0.000 1.093 97 D HN 0.979 nan 8.370 nan 0.000 0.427 98 G N -1.287 107.386 108.800 -0.212 0.000 2.345 98 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 98 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 98 G C 0.377 175.223 174.900 -0.090 0.000 1.058 98 G CA 0.801 45.836 45.100 -0.107 0.000 0.632 98 G HN 0.647 nan 8.290 nan 0.000 0.508 99 Y N -0.405 119.872 120.300 -0.039 0.000 2.684 99 Y HA 0.833 5.383 4.550 -0.000 0.000 0.373 99 Y C 0.278 176.198 175.900 0.034 0.000 1.291 99 Y CA -1.609 56.471 58.100 -0.032 0.000 1.472 99 Y CB 0.089 38.519 38.460 -0.051 0.000 1.618 99 Y HN 0.614 nan 8.280 nan 0.000 0.674 100 Y N -0.122 120.281 120.300 0.172 0.000 2.524 100 Y HA 0.569 5.119 4.550 -0.000 0.000 0.347 100 Y C -1.510 174.559 175.900 0.281 0.000 1.005 100 Y CA -1.376 56.766 58.100 0.071 0.000 1.025 100 Y CB 2.254 40.713 38.460 -0.003 0.000 1.275 100 Y HN 0.810 nan 8.280 nan 0.000 0.460 101 E N 4.008 123.817 120.200 -0.650 0.000 2.404 101 E HA 0.672 5.021 4.350 -0.000 0.000 0.298 101 E C -2.155 174.096 176.600 -0.582 0.000 0.908 101 E CA -0.482 55.673 56.400 -0.407 0.000 0.808 101 E CB 0.930 30.677 29.700 0.078 0.000 1.380 101 E HN 0.899 nan 8.360 nan 0.000 0.392 102 A N 4.112 126.611 122.820 -0.534 0.000 2.488 102 A HA 0.313 4.632 4.320 -0.000 0.000 0.295 102 A C -0.959 176.586 177.584 -0.065 0.000 1.045 102 A CA -0.844 51.043 52.037 -0.249 0.000 0.703 102 A CB 1.489 20.370 19.000 -0.198 0.000 1.271 102 A HN 0.627 nan 8.150 nan 0.000 0.400 103 D N 2.669 123.044 120.400 -0.041 0.000 2.533 103 D HA 0.137 4.777 4.640 -0.000 0.000 0.236 103 D C 0.343 176.608 176.300 -0.058 0.000 1.137 103 D CA 0.355 54.340 54.000 -0.024 0.000 0.867 103 D CB 0.472 41.271 40.800 -0.003 0.000 1.170 103 D HN 0.614 nan 8.370 nan 0.000 0.474 104 L N 1.378 122.539 121.223 -0.104 0.000 2.418 104 L HA 0.309 4.649 4.340 -0.000 0.000 0.265 104 L C 0.334 177.201 176.870 -0.005 0.000 1.143 104 L CA -1.145 53.547 54.840 -0.247 0.000 0.809 104 L CB 0.540 42.483 42.059 -0.194 0.000 1.124 104 L HN 0.301 nan 8.230 nan 0.000 0.456 105 C N 3.663 123.050 119.300 0.145 0.000 1.798 105 C HA -0.028 4.432 4.460 -0.000 0.000 0.435 105 C C -0.659 174.382 174.990 0.085 0.000 1.503 105 C CA -0.208 58.895 59.018 0.142 0.000 1.518 105 C CB -1.064 26.768 27.740 0.154 0.000 2.822 105 C HN 0.732 nan 8.230 nan 0.000 0.608 106 P HA -0.068 nan 4.420 nan 0.000 0.222 106 P C 0.410 177.724 177.300 0.023 0.000 1.147 106 P CA 1.410 64.536 63.100 0.043 0.000 0.790 106 P CB 0.214 31.932 31.700 0.031 0.000 0.780 107 D N -2.449 117.965 120.400 0.024 0.000 2.431 107 D HA 0.039 4.679 4.640 -0.000 0.000 0.235 107 D C 0.777 177.084 176.300 0.010 0.000 0.980 107 D CA 0.383 54.387 54.000 0.007 0.000 0.912 107 D CB 0.123 40.926 40.800 0.005 0.000 1.056 107 D HN -0.094 nan 8.370 nan 0.000 0.494 108 R N 0.638 121.157 120.500 0.031 0.000 2.596 108 R HA 0.401 4.741 4.340 -0.000 0.000 0.267 108 R C 1.090 177.431 176.300 0.068 0.000 1.026 108 R CA -0.099 56.023 56.100 0.037 0.000 1.087 108 R CB 1.260 31.580 30.300 0.033 0.000 1.132 108 R HN 0.153 nan 8.270 nan 0.000 0.531 109 S N 0.967 116.708 115.700 0.069 0.000 2.346 109 S HA 0.146 4.616 4.470 -0.000 0.000 0.204 109 S C 1.159 175.831 174.600 0.120 0.000 1.008 109 S CA -0.068 58.195 58.200 0.105 0.000 0.925 109 S CB -0.355 62.898 63.200 0.089 0.000 0.903 109 S HN 0.506 nan 8.310 nan 0.000 0.537 110 I N 4.071 124.694 120.570 0.088 0.000 2.818 110 I HA -0.002 4.167 4.170 -0.000 0.000 0.285 110 I C 0.406 176.568 176.117 0.075 0.000 1.160 110 I CA 0.492 61.842 61.300 0.083 0.000 1.370 110 I CB -0.333 37.695 38.000 0.048 0.000 1.440 110 I HN 0.524 nan 8.210 nan 0.000 0.555 111 H N 6.894 125.955 119.070 -0.015 0.000 2.581 111 H HA 0.354 4.909 4.556 -0.000 0.000 0.308 111 H C -0.529 174.604 175.328 -0.325 0.000 1.040 111 H CA -0.504 55.452 56.048 -0.153 0.000 1.231 111 H CB 1.067 30.739 29.762 -0.151 0.000 1.396 111 H HN 0.474 nan 8.280 nan 0.000 0.467 112 S N 4.563 119.907 115.700 -0.593 0.000 2.617 112 S HA 0.346 4.816 4.470 -0.000 0.000 0.269 112 S C -0.582 173.583 174.600 -0.725 0.000 1.292 112 S CA -0.422 57.547 58.200 -0.386 0.000 1.010 112 S CB 0.494 63.596 63.200 -0.163 0.000 0.944 112 S HN 0.423 nan 8.310 nan 0.000 0.536 113 F N 1.058 120.983 119.950 -0.042 0.000 2.460 113 F HA 0.404 4.931 4.527 -0.000 0.000 0.341 113 F C 0.189 175.932 175.800 -0.096 0.000 1.130 113 F CA -0.711 57.242 58.000 -0.078 0.000 0.962 113 F CB 1.340 40.282 39.000 -0.096 0.000 1.171 113 F HN 0.401 nan 8.300 nan 0.000 0.436 114 Q N 3.174 122.907 119.800 -0.111 0.000 2.310 114 Q HA 0.406 4.746 4.340 -0.000 0.000 0.270 114 Q C -0.590 175.309 176.000 -0.169 0.000 1.025 114 Q CA -0.994 54.585 55.803 -0.374 0.000 0.772 114 Q CB 2.358 30.470 28.738 -1.044 0.000 1.253 114 Q HN 0.703 nan 8.270 nan 0.000 0.450 115 N N 2.479 121.147 118.700 -0.053 0.000 3.535 115 N HA -0.112 4.628 4.740 -0.000 0.000 0.261 115 N C -1.499 174.015 175.510 0.006 0.000 1.045 115 N CA 0.119 53.164 53.050 -0.007 0.000 0.674 115 N CB -0.619 37.857 38.487 -0.019 0.000 1.194 115 N HN 0.627 nan 8.380 nan 0.000 0.596 116 L N 1.390 122.615 121.223 0.004 0.000 2.378 116 L HA 0.708 5.048 4.340 -0.000 0.000 0.195 116 L C 1.800 178.648 176.870 -0.036 0.000 1.287 116 L CA 1.368 56.187 54.840 -0.035 0.000 1.364 116 L CB -0.698 41.323 42.059 -0.063 0.000 1.310 116 L HN 0.612 nan 8.230 nan 0.000 0.732 117 G N -0.617 108.154 108.800 -0.049 0.000 2.555 117 G HA2 0.075 4.035 3.960 -0.000 0.000 0.686 117 G HA3 0.075 4.035 3.960 -0.000 0.000 0.686 117 G C -1.334 173.485 174.900 -0.135 0.000 1.275 117 G CA -0.614 44.447 45.100 -0.063 0.000 0.871 117 G HN 0.284 nan 8.290 nan 0.000 0.603 118 I N -0.280 120.183 120.570 -0.177 0.000 2.841 118 I HA 0.484 4.654 4.170 -0.000 0.000 0.298 118 I C -0.423 175.490 176.117 -0.340 0.000 1.304 118 I CA -0.725 60.371 61.300 -0.342 0.000 1.019 118 I CB 2.556 40.201 38.000 -0.591 0.000 1.282 118 I HN 0.591 nan 8.210 nan 0.000 0.432 119 Q N 3.526 123.073 119.800 -0.422 0.000 2.309 119 Q HA 0.346 4.686 4.340 -0.000 0.000 0.270 119 Q C -1.172 174.419 176.000 -0.682 0.000 1.023 119 Q CA -0.489 55.084 55.803 -0.384 0.000 0.758 119 Q CB 2.552 31.155 28.738 -0.225 0.000 1.247 119 Q HN 0.826 nan 8.270 nan 0.000 0.455 120 C N 4.312 123.155 119.300 -0.761 0.000 2.585 120 C HA 0.545 5.005 4.460 -0.000 0.000 0.406 120 C C 0.621 175.268 174.990 -0.571 0.000 1.312 120 C CA -0.415 58.034 59.018 -0.949 0.000 1.924 120 C CB -0.577 26.797 27.740 -0.610 0.000 2.578 120 C HN 0.655 nan 8.230 nan 0.000 0.580 121 V N 5.285 125.174 119.914 -0.042 0.000 3.134 121 V HA 0.586 4.705 4.120 -0.000 0.000 0.313 121 V C 0.043 176.090 176.094 -0.078 0.000 1.069 121 V CA -0.668 61.595 62.300 -0.062 0.000 1.048 121 V CB 0.761 32.613 31.823 0.049 0.000 1.119 121 V HN 0.939 nan 8.190 nan 0.000 0.461 122 K N 0.388 120.772 120.400 -0.027 0.000 2.127 122 K HA 0.330 4.650 4.320 -0.000 0.000 0.240 122 K C 0.581 177.213 176.600 0.053 0.000 1.024 122 K CA -0.652 55.667 56.287 0.054 0.000 0.918 122 K CB 0.706 33.252 32.500 0.077 0.000 1.108 122 K HN 0.690 nan 8.250 nan 0.000 0.485 123 K N 1.467 121.910 120.400 0.071 0.000 2.167 123 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 123 K C 1.972 178.592 176.600 0.034 0.000 1.052 123 K CA 1.271 57.590 56.287 0.053 0.000 0.956 123 K CB 0.032 32.569 32.500 0.062 0.000 0.735 123 K HN 0.441 nan 8.250 nan 0.000 0.451 124 R N 0.451 120.973 120.500 0.037 0.000 2.066 124 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 124 R C 0.110 176.418 176.300 0.014 0.000 1.131 124 R CA 1.913 58.029 56.100 0.026 0.000 0.955 124 R CB -0.219 30.100 30.300 0.030 0.000 0.851 124 R HN 0.109 nan 8.270 nan 0.000 0.432 125 D N 1.030 121.439 120.400 0.014 0.000 2.504 125 D HA -0.003 4.637 4.640 -0.000 0.000 0.243 125 D C 0.812 177.102 176.300 -0.017 0.000 1.203 125 D CA 0.035 54.035 54.000 -0.001 0.000 0.847 125 D CB 0.559 41.359 40.800 -0.000 0.000 0.973 125 D HN 0.156 nan 8.370 nan 0.000 0.490 126 L N 0.319 121.530 121.223 -0.020 0.000 2.187 126 L HA 0.081 4.420 4.340 -0.000 0.000 0.197 126 L C 1.780 178.611 176.870 -0.066 0.000 1.090 126 L CA 1.481 56.291 54.840 -0.051 0.000 0.781 126 L CB -0.148 41.890 42.059 -0.034 0.000 0.956 126 L HN -0.178 nan 8.230 nan 0.000 0.463 127 E N -0.087 120.091 120.200 -0.036 0.000 2.267 127 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 127 E C 1.936 178.518 176.600 -0.030 0.000 0.998 127 E CA 1.139 57.521 56.400 -0.030 0.000 0.830 127 E CB -0.071 29.623 29.700 -0.010 0.000 0.751 127 E HN 0.680 nan 8.360 nan 0.000 0.491 128 Q N -0.002 119.782 119.800 -0.027 0.000 2.061 128 Q HA -0.006 4.334 4.340 -0.000 0.000 0.195 128 Q C 2.147 178.126 176.000 -0.034 0.000 0.967 128 Q CA 0.979 56.768 55.803 -0.022 0.000 0.829 128 Q CB -0.052 28.678 28.738 -0.014 0.000 0.900 128 Q HN 0.166 nan 8.270 nan 0.000 0.450 129 A N 1.870 124.663 122.820 -0.044 0.000 1.915 129 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 129 A C 2.045 179.585 177.584 -0.075 0.000 1.198 129 A CA 2.055 54.059 52.037 -0.056 0.000 0.647 129 A CB -1.169 17.791 19.000 -0.067 0.000 0.825 129 A HN 0.720 nan 8.150 nan 0.000 0.456 130 I N -3.159 117.347 120.570 -0.107 0.000 2.406 130 I HA -0.083 4.087 4.170 -0.000 0.000 0.249 130 I C 2.062 178.149 176.117 -0.050 0.000 1.122 130 I CA 1.916 63.148 61.300 -0.114 0.000 1.431 130 I CB -0.395 37.507 38.000 -0.163 0.000 1.087 130 I HN 0.101 nan 8.210 nan 0.000 0.424 131 S N 0.986 116.665 115.700 -0.035 0.000 2.419 131 S HA -0.201 4.268 4.470 -0.000 0.000 0.235 131 S C 1.914 176.509 174.600 -0.008 0.000 1.019 131 S CA 1.647 59.839 58.200 -0.014 0.000 0.982 131 S CB -0.390 62.804 63.200 -0.011 0.000 0.789 131 S HN 0.626 nan 8.310 nan 0.000 0.490 132 Q N 0.363 120.155 119.800 -0.014 0.000 2.119 132 Q HA -0.032 4.308 4.340 -0.000 0.000 0.201 132 Q C 2.326 178.331 176.000 0.008 0.000 0.972 132 Q CA 0.889 56.691 55.803 -0.003 0.000 0.847 132 Q CB -0.150 28.583 28.738 -0.008 0.000 0.903 132 Q HN 0.285 nan 8.270 nan 0.000 0.433 133 R N 0.807 121.307 120.500 0.000 0.000 2.096 133 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 133 R C 2.064 178.373 176.300 0.015 0.000 1.139 133 R CA 1.491 57.597 56.100 0.011 0.000 0.952 133 R CB -0.619 29.683 30.300 0.002 0.000 0.854 133 R HN 0.279 nan 8.270 nan 0.000 0.436 134 I N 0.813 121.391 120.570 0.012 0.000 2.045 134 I HA -0.336 3.833 4.170 -0.000 0.000 0.233 134 I C 1.973 178.100 176.117 0.017 0.000 1.048 134 I CA 1.712 63.022 61.300 0.017 0.000 1.313 134 I CB -0.659 37.349 38.000 0.014 0.000 1.043 134 I HN 0.295 nan 8.210 nan 0.000 0.393 135 Q N 1.071 120.879 119.800 0.014 0.000 2.541 135 Q HA -0.059 4.281 4.340 -0.000 0.000 0.216 135 Q C 0.094 176.105 176.000 0.019 0.000 0.968 135 Q CA 0.965 56.776 55.803 0.014 0.000 0.989 135 Q CB -0.414 28.330 28.738 0.010 0.000 0.991 135 Q HN 0.469 nan 8.270 nan 0.000 0.549 136 T N -0.787 113.782 114.554 0.025 0.000 3.594 136 T HA 0.099 4.449 4.350 -0.000 0.000 0.315 136 T C -0.808 173.909 174.700 0.029 0.000 0.912 136 T CA -0.401 61.722 62.100 0.038 0.000 0.985 136 T CB 0.091 68.996 68.868 0.062 0.000 1.201 136 T HN 0.448 nan 8.240 nan 0.000 0.569 137 N N 2.586 121.295 118.700 0.015 0.000 2.642 137 N HA -0.165 4.574 4.740 -0.000 0.000 0.269 137 N C -0.940 174.548 175.510 -0.037 0.000 1.073 137 N CA 0.463 53.514 53.050 0.002 0.000 0.748 137 N CB -1.106 37.380 38.487 -0.001 0.000 0.894 137 N HN 0.446 nan 8.380 nan 0.000 0.548 138 N N 1.320 120.001 118.700 -0.032 0.000 2.461 138 N HA 0.526 5.266 4.740 -0.000 0.000 0.284 138 N C -1.478 173.990 175.510 -0.070 0.000 1.049 138 N CA -0.691 52.312 53.050 -0.079 0.000 0.889 138 N CB 0.821 39.293 38.487 -0.026 0.000 1.365 138 N HN 0.474 nan 8.380 nan 0.000 0.499 139 N N 4.114 122.726 118.700 -0.146 0.000 3.906 139 N HA 0.026 4.766 4.740 -0.000 0.000 0.132 139 N C -2.369 172.889 175.510 -0.419 0.000 1.338 139 N CA -0.637 52.314 53.050 -0.165 0.000 1.425 139 N CB 0.804 39.249 38.487 -0.071 0.000 1.713 139 N HN 0.297 nan 8.380 nan 0.000 0.721 140 P HA -0.134 nan 4.420 nan 0.000 0.224 140 P C 0.329 177.318 177.300 -0.519 0.000 1.142 140 P CA 1.105 63.933 63.100 -0.453 0.000 0.778 140 P CB -0.071 31.409 31.700 -0.368 0.000 0.764 141 F N -2.658 117.130 119.950 -0.270 0.000 2.728 141 F HA 0.203 4.729 4.527 -0.000 0.000 0.314 141 F C 0.168 175.952 175.800 -0.027 0.000 1.094 141 F CA -0.542 57.404 58.000 -0.090 0.000 1.217 141 F CB -0.075 38.933 39.000 0.014 0.000 1.056 141 F HN -0.127 nan 8.300 nan 0.000 0.577 142 H N -0.312 118.861 119.070 0.172 0.000 2.939 142 H HA -0.106 4.449 4.556 -0.000 0.000 0.292 142 H C -0.986 174.401 175.328 0.097 0.000 0.839 142 H CA -0.147 55.962 56.048 0.101 0.000 0.924 142 H CB -1.067 28.735 29.762 0.066 0.000 1.553 142 H HN -0.110 nan 8.280 nan 0.000 0.312 143 V N 5.442 125.448 119.914 0.155 0.000 2.540 143 V HA 0.320 4.440 4.120 -0.000 0.000 0.302 143 V C -1.874 174.264 176.094 0.074 0.000 1.035 143 V CA -1.962 60.393 62.300 0.092 0.000 0.873 143 V CB 2.021 33.879 31.823 0.058 0.000 0.992 143 V HN 0.398 nan 8.190 nan 0.000 0.428 144 P HA 0.018 nan 4.420 nan 0.000 0.259 144 P C 1.206 178.527 177.300 0.036 0.000 1.163 144 P CA 0.239 63.361 63.100 0.038 0.000 0.760 144 P CB 0.302 32.013 31.700 0.019 0.000 0.762 145 I N 3.142 123.735 120.570 0.039 0.000 2.462 145 I HA -0.246 3.924 4.170 -0.000 0.000 0.259 145 I C 1.730 177.865 176.117 0.029 0.000 1.156 145 I CA 1.807 63.128 61.300 0.036 0.000 1.417 145 I CB -0.824 37.194 38.000 0.029 0.000 1.088 145 I HN 0.499 nan 8.210 nan 0.000 0.442 146 E N 0.350 120.562 120.200 0.020 0.000 2.318 146 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 146 E C 1.300 177.904 176.600 0.006 0.000 0.998 146 E CA 0.219 56.627 56.400 0.012 0.000 0.859 146 E CB -0.310 29.393 29.700 0.006 0.000 0.812 146 E HN 0.538 nan 8.360 nan 0.000 0.492 147 E N 0.967 121.170 120.200 0.006 0.000 2.411 147 E HA 0.056 4.406 4.350 -0.000 0.000 0.204 147 E C -0.167 176.432 176.600 -0.001 0.000 1.059 147 E CA -0.040 56.353 56.400 -0.012 0.000 1.112 147 E CB 0.135 29.823 29.700 -0.020 0.000 1.168 147 E HN 0.107 nan 8.360 nan 0.000 0.445 148 Q N 0.515 120.334 119.800 0.032 0.000 2.409 148 Q HA 0.280 4.620 4.340 -0.000 0.000 0.345 148 Q C -0.915 175.160 176.000 0.125 0.000 0.847 148 Q CA -0.140 55.716 55.803 0.089 0.000 1.092 148 Q CB 1.214 30.009 28.738 0.095 0.000 1.377 148 Q HN -0.019 nan 8.270 nan 0.000 0.399 149 R N -1.540 119.016 120.500 0.093 0.000 2.692 149 R HA 0.702 5.042 4.340 -0.000 0.000 0.269 149 R C -0.260 176.078 176.300 0.063 0.000 1.030 149 R CA 0.425 56.583 56.100 0.097 0.000 0.882 149 R CB 1.487 31.818 30.300 0.051 0.000 1.250 149 R HN 0.243 nan 8.270 nan 0.000 0.465 150 G N 1.512 110.357 108.800 0.074 0.000 1.844 150 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.177 150 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.177 150 G C -1.432 173.509 174.900 0.068 0.000 1.010 150 G CA -0.068 45.056 45.100 0.039 0.000 1.257 150 G HN 0.560 nan 8.290 nan 0.000 0.428 151 D N -0.388 120.041 120.400 0.048 0.000 2.601 151 D HA 0.668 5.307 4.640 -0.000 0.000 0.230 151 D C -1.692 174.652 176.300 0.073 0.000 1.106 151 D CA -0.126 53.921 54.000 0.077 0.000 0.873 151 D CB 2.489 43.302 40.800 0.021 0.000 1.515 151 D HN 0.213 nan 8.370 nan 0.000 0.468 152 Y N 0.485 120.729 120.300 -0.094 0.000 2.406 152 Y HA 0.112 4.662 4.550 -0.000 0.000 0.340 152 Y C -0.102 175.735 175.900 -0.104 0.000 0.975 152 Y CA -0.928 57.075 58.100 -0.160 0.000 1.056 152 Y CB 1.674 39.952 38.460 -0.302 0.000 1.210 152 Y HN 0.150 nan 8.280 nan 0.000 0.448 153 D N 4.128 124.558 120.400 0.050 0.000 2.346 153 D HA 0.066 4.706 4.640 -0.000 0.000 0.267 153 D C 0.469 176.906 176.300 0.230 0.000 1.320 153 D CA 0.559 54.628 54.000 0.116 0.000 0.951 153 D CB 0.555 41.416 40.800 0.101 0.000 1.079 153 D HN 0.643 nan 8.370 nan 0.000 0.509 154 L N 2.826 124.204 121.223 0.257 0.000 2.599 154 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 154 L C 1.139 178.347 176.870 0.562 0.000 1.141 154 L CA 0.059 55.150 54.840 0.419 0.000 0.877 154 L CB -0.173 42.075 42.059 0.314 0.000 1.009 154 L HN 0.237 nan 8.230 nan 0.000 0.447 155 N N 0.503 119.422 118.700 0.365 0.000 2.205 155 N HA 0.273 5.013 4.740 -0.000 0.000 0.201 155 N C 0.181 175.856 175.510 0.275 0.000 1.128 155 N CA 0.231 53.399 53.050 0.198 0.000 0.867 155 N CB 1.502 40.050 38.487 0.101 0.000 0.996 155 N HN 0.181 nan 8.380 nan 0.000 0.503 156 A N 0.262 123.306 122.820 0.372 0.000 2.488 156 A HA 0.653 4.973 4.320 -0.000 0.000 0.298 156 A C -1.344 176.356 177.584 0.194 0.000 1.044 156 A CA -0.678 51.465 52.037 0.178 0.000 0.693 156 A CB 1.958 21.046 19.000 0.147 0.000 1.272 156 A HN -0.054 nan 8.150 nan 0.000 0.402 157 V N 3.817 123.750 119.914 0.033 0.000 2.766 157 V HA 0.416 4.536 4.120 -0.000 0.000 0.286 157 V C -0.514 175.561 176.094 -0.033 0.000 1.237 157 V CA -0.580 61.761 62.300 0.068 0.000 0.934 157 V CB 1.324 33.157 31.823 0.016 0.000 1.068 157 V HN 1.082 nan 8.190 nan 0.000 0.451 158 R N 4.974 125.467 120.500 -0.012 0.000 2.827 158 R HA 0.524 4.864 4.340 -0.000 0.000 0.269 158 R C -0.563 175.712 176.300 -0.042 0.000 1.048 158 R CA -0.175 55.910 56.100 -0.024 0.000 1.173 158 R CB 0.503 30.797 30.300 -0.009 0.000 1.070 158 R HN 0.664 nan 8.270 nan 0.000 0.498 159 L N 0.869 122.057 121.223 -0.059 0.000 2.295 159 L HA 0.316 4.656 4.340 -0.000 0.000 0.285 159 L C -0.321 176.409 176.870 -0.234 0.000 1.035 159 L CA -0.824 53.908 54.840 -0.181 0.000 0.806 159 L CB 1.759 43.673 42.059 -0.243 0.000 1.214 159 L HN 0.631 nan 8.230 nan 0.000 0.426 160 C N 3.505 122.619 119.300 -0.310 0.000 2.347 160 C HA 0.401 4.861 4.460 -0.000 0.000 0.353 160 C C 0.272 174.966 174.990 -0.495 0.000 1.273 160 C CA -0.402 58.446 59.018 -0.284 0.000 1.861 160 C CB -0.554 27.065 27.740 -0.201 0.000 2.420 160 C HN 0.619 nan 8.230 nan 0.000 0.542 161 F N 3.778 123.626 119.950 -0.170 0.000 2.732 161 F HA 0.307 4.834 4.527 -0.000 0.000 0.312 161 F C 0.888 176.591 175.800 -0.163 0.000 1.240 161 F CA 0.010 57.916 58.000 -0.157 0.000 1.211 161 F CB 0.009 38.926 39.000 -0.138 0.000 1.331 161 F HN 0.616 nan 8.300 nan 0.000 0.537 162 Q N 2.805 122.540 119.800 -0.108 0.000 2.431 162 Q HA 0.345 4.684 4.340 -0.000 0.000 0.234 162 Q C -0.554 175.405 176.000 -0.068 0.000 1.203 162 Q CA -0.371 55.352 55.803 -0.133 0.000 0.902 162 Q CB 0.408 29.017 28.738 -0.215 0.000 1.455 162 Q HN 0.422 nan 8.270 nan 0.000 0.515 163 V N 0.543 120.444 119.914 -0.022 0.000 2.881 163 V HA 0.717 4.837 4.120 -0.000 0.000 0.316 163 V C -0.013 176.051 176.094 -0.050 0.000 1.070 163 V CA -0.756 61.541 62.300 -0.004 0.000 0.976 163 V CB 1.960 33.818 31.823 0.059 0.000 1.038 163 V HN 0.481 nan 8.190 nan 0.000 0.446 164 T N 1.703 116.225 114.554 -0.055 0.000 2.940 164 T HA 0.829 5.178 4.350 -0.000 0.000 0.288 164 T C 0.187 174.812 174.700 -0.124 0.000 1.033 164 T CA 0.145 62.197 62.100 -0.080 0.000 1.033 164 T CB 1.770 70.607 68.868 -0.052 0.000 1.079 164 T HN 1.284 nan 8.240 nan 0.000 0.496 165 V N -0.001 119.808 119.914 -0.177 0.000 6.889 165 V HA 0.770 4.890 4.120 -0.000 0.000 0.264 165 V C -1.289 174.769 176.094 -0.060 0.000 1.608 165 V CA -1.031 61.095 62.300 -0.290 0.000 0.757 165 V CB 0.731 31.940 31.823 -1.023 0.000 1.805 165 V HN 0.695 nan 8.190 nan 0.000 0.352 166 R N 1.353 121.853 120.500 -0.000 0.000 2.604 166 R HA 0.485 4.824 4.340 -0.000 0.000 0.261 166 R C -1.819 174.609 176.300 0.213 0.000 1.080 166 R CA -0.201 56.006 56.100 0.178 0.000 0.917 166 R CB 1.525 31.985 30.300 0.267 0.000 1.252 166 R HN 0.990 nan 8.270 nan 0.000 0.456 167 D N 2.088 122.556 120.400 0.114 0.000 2.346 167 D HA 0.077 4.717 4.640 -0.000 0.000 0.249 167 D C -1.610 174.754 176.300 0.107 0.000 1.308 167 D CA -1.487 52.570 54.000 0.095 0.000 0.987 167 D CB 0.054 40.886 40.800 0.053 0.000 1.114 167 D HN 0.223 nan 8.370 nan 0.000 0.529 168 P HA 0.158 nan 4.420 nan 0.000 0.259 168 P C -0.390 176.931 177.300 0.035 0.000 1.307 168 P CA 0.938 64.070 63.100 0.053 0.000 0.768 168 P CB 0.136 31.859 31.700 0.039 0.000 1.199 169 A N -1.043 121.802 122.820 0.041 0.000 1.826 169 A HA 0.655 4.975 4.320 -0.000 0.000 0.178 169 A C 1.514 179.118 177.584 0.032 0.000 1.903 169 A CA 0.638 52.692 52.037 0.028 0.000 1.555 169 A CB -0.316 18.698 19.000 0.023 0.000 1.241 169 A HN 0.092 nan 8.150 nan 0.000 0.769 170 G N -0.591 108.230 108.800 0.035 0.000 3.941 170 G HA2 0.307 4.267 3.960 -0.000 0.000 0.222 170 G HA3 0.307 4.267 3.960 -0.000 0.000 0.222 170 G C -0.045 174.877 174.900 0.037 0.000 1.118 170 G CA -0.294 44.828 45.100 0.036 0.000 0.880 170 G HN 0.205 nan 8.290 nan 0.000 0.546 171 R N 1.029 121.551 120.500 0.037 0.000 2.410 171 R HA 0.413 4.753 4.340 -0.000 0.000 0.288 171 R C -2.816 173.502 176.300 0.031 0.000 1.051 171 R CA -2.434 53.683 56.100 0.028 0.000 1.021 171 R CB 0.623 30.935 30.300 0.020 0.000 1.032 171 R HN 0.002 nan 8.270 nan 0.000 0.481 172 P HA 0.054 nan 4.420 nan 0.000 0.268 172 P C -0.678 176.616 177.300 -0.010 0.000 1.204 172 P CA -0.232 62.871 63.100 0.005 0.000 0.768 172 P CB 0.517 32.216 31.700 -0.002 0.000 0.842 173 L N 5.005 126.207 121.223 -0.036 0.000 2.343 173 L HA 0.333 4.673 4.340 -0.000 0.000 0.278 173 L C -0.727 176.101 176.870 -0.070 0.000 0.996 173 L CA -0.550 54.259 54.840 -0.051 0.000 0.831 173 L CB 0.701 42.719 42.059 -0.068 0.000 1.232 173 L HN 0.169 nan 8.230 nan 0.000 0.413 174 L N 5.421 126.615 121.223 -0.047 0.000 2.462 174 L HA 0.339 4.679 4.340 -0.000 0.000 0.283 174 L C -0.013 176.826 176.870 -0.050 0.000 1.166 174 L CA -0.187 54.625 54.840 -0.047 0.000 0.964 174 L CB -0.698 41.345 42.059 -0.027 0.000 1.294 174 L HN 0.451 nan 8.230 nan 0.000 0.449 175 L N 1.407 122.589 121.223 -0.068 0.000 2.479 175 L HA 0.287 4.627 4.340 -0.000 0.000 0.248 175 L C 1.095 177.927 176.870 -0.063 0.000 1.205 175 L CA -0.456 54.346 54.840 -0.062 0.000 0.817 175 L CB 0.246 42.259 42.059 -0.076 0.000 1.162 175 L HN 0.459 nan 8.230 nan 0.000 0.486 176 T N 1.152 115.673 114.554 -0.054 0.000 2.928 176 T HA 0.098 4.448 4.350 -0.000 0.000 0.305 176 T C -2.220 172.407 174.700 -0.122 0.000 1.035 176 T CA -0.300 61.758 62.100 -0.071 0.000 1.145 176 T CB 0.491 69.336 68.868 -0.039 0.000 0.963 176 T HN 0.323 nan 8.240 nan 0.000 0.545 177 P HA 0.252 nan 4.420 nan 0.000 0.231 177 P C -0.164 176.975 177.300 -0.269 0.000 1.811 177 P CA -0.316 62.557 63.100 -0.378 0.000 1.051 177 P CB 0.088 31.298 31.700 -0.816 0.000 1.951 178 V N 3.588 123.467 119.914 -0.058 0.000 2.872 178 V HA 0.014 4.133 4.120 -0.000 0.000 0.307 178 V C 0.260 176.422 176.094 0.112 0.000 1.072 178 V CA 0.267 62.582 62.300 0.024 0.000 1.148 178 V CB 0.289 32.097 31.823 -0.024 0.000 0.954 178 V HN 0.246 nan 8.190 nan 0.000 0.490 179 L N 5.265 126.543 121.223 0.091 0.000 2.325 179 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 179 L C 0.312 177.245 176.870 0.104 0.000 1.023 179 L CA -0.127 54.761 54.840 0.080 0.000 0.811 179 L CB 1.975 44.021 42.059 -0.021 0.000 1.249 179 L HN 0.576 nan 8.230 nan 0.000 0.431 180 S N -0.112 115.667 115.700 0.131 0.000 2.646 180 S HA 0.307 4.776 4.470 -0.000 0.000 0.276 180 S C -0.166 174.510 174.600 0.128 0.000 1.222 180 S CA -0.559 57.721 58.200 0.133 0.000 1.014 180 S CB 0.602 63.907 63.200 0.174 0.000 0.991 180 S HN 0.472 nan 8.310 nan 0.000 0.533 181 H N 1.389 120.473 119.070 0.024 0.000 2.983 181 H HA 0.014 4.570 4.556 -0.000 0.000 0.361 181 H C -2.129 173.175 175.328 -0.041 0.000 1.145 181 H CA -1.170 54.886 56.048 0.012 0.000 1.404 181 H CB 0.112 29.897 29.762 0.038 0.000 1.356 181 H HN 0.270 nan 8.280 nan 0.000 0.612 182 P HA -0.051 nan 4.420 nan 0.000 0.265 182 P C -0.667 176.356 177.300 -0.461 0.000 1.193 182 P CA 0.650 63.550 63.100 -0.333 0.000 0.765 182 P CB 0.444 31.916 31.700 -0.380 0.000 0.823 183 I N 4.810 125.068 120.570 -0.520 0.000 2.382 183 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 183 I C -0.511 175.394 176.117 -0.353 0.000 1.002 183 I CA -0.459 60.683 61.300 -0.264 0.000 1.135 183 I CB 0.351 38.322 38.000 -0.048 0.000 1.288 183 I HN 0.251 nan 8.210 nan 0.000 0.448 184 F N 4.018 124.043 119.950 0.126 0.000 2.427 184 F HA 0.263 4.790 4.527 -0.000 0.000 0.346 184 F C 0.702 176.478 175.800 -0.040 0.000 1.120 184 F CA -0.954 57.082 58.000 0.060 0.000 1.033 184 F CB 0.960 39.968 39.000 0.013 0.000 1.126 184 F HN 0.368 nan 8.300 nan 0.000 0.462 185 D N 2.200 122.499 120.400 -0.168 0.000 2.417 185 D HA 0.004 4.644 4.640 -0.000 0.000 0.250 185 D C 0.679 176.827 176.300 -0.253 0.000 1.166 185 D CA 0.388 53.983 54.000 -0.674 0.000 0.881 185 D CB 0.699 40.422 40.800 -1.795 0.000 1.164 185 D HN 0.392 nan 8.370 nan 0.000 0.467 186 N N 2.803 121.418 118.700 -0.141 0.000 2.250 186 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 186 N C 1.461 176.921 175.510 -0.083 0.000 1.017 186 N CA 0.392 53.402 53.050 -0.067 0.000 0.866 186 N CB -0.149 38.328 38.487 -0.018 0.000 0.985 186 N HN 0.445 nan 8.380 nan 0.000 0.429 187 R N 0.574 121.010 120.500 -0.106 0.000 2.261 187 R HA 0.011 4.350 4.340 -0.000 0.000 0.236 187 R C -0.152 176.106 176.300 -0.070 0.000 1.141 187 R CA 0.678 56.738 56.100 -0.067 0.000 1.001 187 R CB -0.114 30.164 30.300 -0.036 0.000 0.866 187 R HN 0.096 nan 8.270 nan 0.000 0.468 188 A N 1.149 123.900 122.820 -0.116 0.000 2.279 188 A HA 0.268 4.588 4.320 -0.000 0.000 0.306 188 A C -1.761 175.794 177.584 -0.048 0.000 1.300 188 A CA -1.562 50.431 52.037 -0.074 0.000 0.925 188 A CB 0.707 19.648 19.000 -0.099 0.000 1.152 188 A HN 0.114 nan 8.150 nan 0.000 0.544 189 P HA -0.203 nan 4.420 nan 0.000 0.216 189 P C 0.551 177.831 177.300 -0.034 0.000 1.150 189 P CA 1.493 64.576 63.100 -0.027 0.000 0.837 189 P CB -0.016 31.675 31.700 -0.015 0.000 0.786 190 N N -0.830 117.854 118.700 -0.027 0.000 2.348 190 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 190 N C 1.461 176.930 175.510 -0.069 0.000 1.019 190 N CA 1.635 54.664 53.050 -0.036 0.000 0.880 190 N CB -0.827 37.651 38.487 -0.014 0.000 0.965 190 N HN 0.226 nan 8.380 nan 0.000 0.437 191 T N -1.815 112.697 114.554 -0.070 0.000 3.328 191 T HA 0.473 4.823 4.350 -0.000 0.000 0.305 191 T C -0.004 174.642 174.700 -0.089 0.000 0.939 191 T CA -0.322 61.702 62.100 -0.126 0.000 0.950 191 T CB -0.387 68.403 68.868 -0.131 0.000 1.182 191 T HN 0.253 nan 8.240 nan 0.000 0.545 192 A N 1.289 124.072 122.820 -0.061 0.000 2.448 192 A HA 0.463 4.783 4.320 -0.000 0.000 0.239 192 A C 0.321 177.877 177.584 -0.047 0.000 1.080 192 A CA -0.250 51.761 52.037 -0.044 0.000 0.779 192 A CB 0.071 19.048 19.000 -0.038 0.000 1.026 192 A HN 0.673 nan 8.150 nan 0.000 0.499 193 E N 0.416 120.601 120.200 -0.026 0.000 2.398 193 E HA 0.277 4.627 4.350 -0.000 0.000 0.263 193 E C -0.890 175.690 176.600 -0.033 0.000 1.046 193 E CA -0.223 56.161 56.400 -0.027 0.000 0.908 193 E CB 0.250 29.947 29.700 -0.005 0.000 0.963 193 E HN 0.499 nan 8.360 nan 0.000 0.431 194 L N 4.597 125.796 121.223 -0.039 0.000 2.319 194 L HA 0.330 4.670 4.340 -0.000 0.000 0.280 194 L C 0.288 177.141 176.870 -0.028 0.000 1.099 194 L CA 0.052 54.869 54.840 -0.039 0.000 0.828 194 L CB 0.535 42.567 42.059 -0.046 0.000 1.150 194 L HN 0.455 nan 8.230 nan 0.000 0.442 195 K N 4.659 125.042 120.400 -0.027 0.000 2.468 195 K HA 0.562 4.881 4.320 -0.000 0.000 0.252 195 K C -1.116 175.471 176.600 -0.021 0.000 0.932 195 K CA -0.638 55.638 56.287 -0.019 0.000 0.794 195 K CB 2.832 35.325 32.500 -0.012 0.000 1.241 195 K HN 0.476 nan 8.250 nan 0.000 0.428 196 I N 2.986 123.547 120.570 -0.016 0.000 2.347 196 I HA 0.115 4.285 4.170 -0.000 0.000 0.283 196 I C 0.937 177.056 176.117 0.003 0.000 1.058 196 I CA -0.580 60.714 61.300 -0.010 0.000 1.202 196 I CB 0.731 38.725 38.000 -0.010 0.000 1.386 196 I HN 0.707 nan 8.210 nan 0.000 0.475 197 C N 3.872 123.175 119.300 0.004 0.000 2.450 197 C HA 0.057 4.517 4.460 -0.000 0.000 0.279 197 C C 1.281 176.282 174.990 0.018 0.000 1.335 197 C CA 0.433 59.456 59.018 0.009 0.000 1.749 197 C CB -0.870 26.872 27.740 0.003 0.000 1.963 197 C HN 0.858 nan 8.230 nan 0.000 0.501 198 R N -0.906 119.613 120.500 0.030 0.000 3.466 198 R HA 0.416 4.756 4.340 -0.000 0.000 0.262 198 R C -1.855 174.486 176.300 0.068 0.000 0.997 198 R CA -0.158 55.967 56.100 0.042 0.000 0.978 198 R CB 0.594 30.912 30.300 0.030 0.000 1.256 198 R HN 0.138 nan 8.270 nan 0.000 0.536 199 V N 0.931 120.895 119.914 0.082 0.000 2.962 199 V HA 0.527 4.646 4.120 -0.000 0.000 0.313 199 V C 0.544 176.693 176.094 0.092 0.000 1.099 199 V CA -0.117 62.255 62.300 0.119 0.000 0.971 199 V CB 2.006 33.928 31.823 0.165 0.000 1.028 199 V HN 1.066 nan 8.190 nan 0.000 0.430 200 N N 2.066 120.824 118.700 0.097 0.000 2.124 200 N HA -0.056 4.684 4.740 -0.000 0.000 0.189 200 N C 1.051 176.580 175.510 0.032 0.000 1.050 200 N CA -0.104 52.966 53.050 0.034 0.000 0.848 200 N CB -0.158 38.318 38.487 -0.018 0.000 1.027 200 N HN 0.717 nan 8.380 nan 0.000 0.435 201 R N 0.876 121.411 120.500 0.058 0.000 2.738 201 R HA 0.136 4.475 4.340 -0.000 0.000 0.268 201 R C 0.124 176.472 176.300 0.079 0.000 1.062 201 R CA 0.207 56.339 56.100 0.052 0.000 1.158 201 R CB 0.378 30.735 30.300 0.095 0.000 1.046 201 R HN 0.351 nan 8.270 nan 0.000 0.493 202 N N -0.412 118.254 118.700 -0.056 0.000 2.067 202 N HA 0.071 4.811 4.740 -0.000 0.000 0.227 202 N C -1.273 173.869 175.510 -0.613 0.000 1.348 202 N CA 0.503 53.471 53.050 -0.136 0.000 0.879 202 N CB 0.558 38.986 38.487 -0.099 0.000 1.109 202 N HN 0.674 nan 8.380 nan 0.000 0.501 203 S N -1.381 113.873 115.700 -0.742 0.000 2.720 203 S HA 0.928 5.398 4.470 -0.000 0.000 0.287 203 S C -0.141 173.978 174.600 -0.801 0.000 1.168 203 S CA -0.507 57.059 58.200 -1.057 0.000 0.832 203 S CB 2.453 65.350 63.200 -0.505 0.000 1.166 203 S HN 0.139 nan 8.310 nan 0.000 0.493 204 G N 0.215 108.651 108.800 -0.606 0.000 2.451 204 G HA2 0.525 4.484 3.960 -0.000 0.000 0.292 204 G HA3 0.525 4.484 3.960 -0.000 0.000 0.292 204 G C -1.095 173.758 174.900 -0.078 0.000 1.427 204 G CA -0.277 44.712 45.100 -0.185 0.000 0.792 204 G HN 1.394 nan 8.290 nan 0.000 0.498 205 S N -0.968 114.786 115.700 0.090 0.000 2.565 205 S HA 0.301 4.771 4.470 -0.000 0.000 0.274 205 S C 1.768 176.587 174.600 0.365 0.000 1.309 205 S CA 0.013 58.311 58.200 0.163 0.000 1.043 205 S CB 0.853 64.111 63.200 0.097 0.000 0.939 205 S HN 1.598 nan 8.310 nan 0.000 0.504 206 C N 1.802 121.261 119.300 0.266 0.000 2.400 206 C HA -0.050 4.410 4.460 -0.000 0.000 0.291 206 C C 2.147 177.188 174.990 0.086 0.000 1.372 206 C CA 0.002 59.085 59.018 0.108 0.000 1.800 206 C CB -1.966 25.746 27.740 -0.047 0.000 1.869 206 C HN 0.885 nan 8.230 nan 0.000 0.533 207 L N 1.441 122.733 121.223 0.115 0.000 2.291 207 L HA 0.194 4.534 4.340 -0.000 0.000 0.214 207 L C 1.675 178.615 176.870 0.117 0.000 1.120 207 L CA 1.029 55.921 54.840 0.086 0.000 0.799 207 L CB -1.326 40.774 42.059 0.068 0.000 0.925 207 L HN 0.690 nan 8.230 nan 0.000 0.446 208 G N -0.682 108.241 108.800 0.206 0.000 2.801 208 G HA2 0.056 4.016 3.960 -0.000 0.000 0.686 208 G HA3 0.056 4.016 3.960 -0.000 0.000 0.686 208 G C 0.516 175.497 174.900 0.135 0.000 1.507 208 G CA -0.204 45.026 45.100 0.217 0.000 0.980 208 G HN 0.632 nan 8.290 nan 0.000 0.589 209 G N -0.003 108.866 108.800 0.115 0.000 2.227 209 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.168 209 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.168 209 G C -0.102 174.836 174.900 0.063 0.000 1.006 209 G CA 0.564 45.712 45.100 0.079 0.000 0.684 209 G HN 1.154 nan 8.290 nan 0.000 0.489 210 D N 1.745 122.189 120.400 0.074 0.000 2.342 210 D HA 0.287 4.927 4.640 -0.000 0.000 0.260 210 D C 0.770 177.070 176.300 0.001 0.000 1.278 210 D CA 0.177 54.211 54.000 0.057 0.000 0.910 210 D CB 1.262 42.124 40.800 0.103 0.000 1.079 210 D HN 0.645 nan 8.370 nan 0.000 0.496 211 E N 2.927 123.130 120.200 0.004 0.000 2.452 211 E HA 0.083 4.433 4.350 -0.000 0.000 0.261 211 E C -0.689 175.881 176.600 -0.050 0.000 0.987 211 E CA 0.264 56.649 56.400 -0.024 0.000 0.926 211 E CB 0.545 30.282 29.700 0.062 0.000 0.934 211 E HN 0.398 nan 8.360 nan 0.000 0.452 212 I N 3.802 124.234 120.570 -0.230 0.000 2.730 212 I HA 0.304 4.474 4.170 -0.000 0.000 0.298 212 I C -1.002 175.103 176.117 -0.020 0.000 1.089 212 I CA -1.039 60.145 61.300 -0.194 0.000 1.041 212 I CB 1.374 39.013 38.000 -0.602 0.000 1.235 212 I HN 0.511 nan 8.210 nan 0.000 0.423 213 F N 5.340 125.234 119.950 -0.094 0.000 2.388 213 F HA 0.489 5.015 4.527 -0.000 0.000 0.358 213 F C -0.253 175.570 175.800 0.039 0.000 1.122 213 F CA -0.596 57.394 58.000 -0.017 0.000 1.056 213 F CB 1.472 40.466 39.000 -0.011 0.000 1.155 213 F HN 0.163 nan 8.300 nan 0.000 0.461 214 L N 5.741 127.061 121.223 0.163 0.000 2.316 214 L HA 0.544 4.884 4.340 -0.000 0.000 0.280 214 L C -1.421 175.488 176.870 0.065 0.000 1.006 214 L CA -0.404 54.533 54.840 0.161 0.000 0.836 214 L CB 0.736 42.940 42.059 0.241 0.000 1.221 214 L HN 0.453 nan 8.230 nan 0.000 0.418 215 L N 5.539 126.801 121.223 0.065 0.000 2.292 215 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 215 L C -0.145 176.728 176.870 0.005 0.000 1.065 215 L CA -0.529 54.325 54.840 0.024 0.000 0.806 215 L CB 1.183 43.260 42.059 0.030 0.000 1.175 215 L HN 0.830 nan 8.230 nan 0.000 0.431 216 C N -0.162 119.128 119.300 -0.018 0.000 3.323 216 C HA 0.551 5.011 4.460 -0.000 0.000 0.324 216 C C -0.328 174.646 174.990 -0.026 0.000 1.428 216 C CA -1.112 57.892 59.018 -0.024 0.000 1.368 216 C CB 1.710 29.426 27.740 -0.041 0.000 1.731 216 C HN 0.653 nan 8.230 nan 0.000 0.455 217 D N 0.868 121.254 120.400 -0.024 0.000 2.368 217 D HA 0.299 4.939 4.640 -0.000 0.000 0.240 217 D C -0.079 176.207 176.300 -0.024 0.000 1.169 217 D CA 0.390 54.377 54.000 -0.021 0.000 0.906 217 D CB 0.595 41.383 40.800 -0.020 0.000 1.187 217 D HN 0.638 nan 8.370 nan 0.000 0.435 218 K N 0.236 120.624 120.400 -0.019 0.000 2.548 218 K HA 0.086 4.406 4.320 -0.000 0.000 0.277 218 K C -0.847 175.741 176.600 -0.021 0.000 1.001 218 K CA 0.439 56.716 56.287 -0.016 0.000 1.102 218 K CB -0.079 32.412 32.500 -0.015 0.000 0.848 218 K HN 0.221 nan 8.250 nan 0.000 0.487 219 V N 0.921 120.825 119.914 -0.017 0.000 3.049 219 V HA 0.398 4.518 4.120 -0.000 0.000 0.309 219 V C -0.928 175.164 176.094 -0.005 0.000 1.148 219 V CA -1.165 61.124 62.300 -0.018 0.000 0.990 219 V CB 2.109 33.917 31.823 -0.026 0.000 1.039 219 V HN 0.638 nan 8.190 nan 0.000 0.430 220 Q N 1.835 121.634 119.800 -0.002 0.000 2.398 220 Q HA 0.311 4.650 4.340 -0.000 0.000 0.251 220 Q C 0.809 176.825 176.000 0.026 0.000 0.999 220 Q CA -0.602 55.206 55.803 0.008 0.000 0.874 220 Q CB 2.000 30.737 28.738 -0.001 0.000 1.215 220 Q HN 0.909 nan 8.270 nan 0.000 0.470 221 K N 1.523 121.947 120.400 0.041 0.000 2.077 221 K HA -0.281 4.039 4.320 -0.000 0.000 0.213 221 K C 0.701 177.342 176.600 0.068 0.000 1.051 221 K CA 1.971 58.306 56.287 0.079 0.000 0.929 221 K CB -0.027 32.518 32.500 0.075 0.000 0.715 221 K HN 0.367 nan 8.250 nan 0.000 0.451 222 E N 1.082 121.301 120.200 0.032 0.000 2.265 222 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 222 E C 0.427 177.028 176.600 0.000 0.000 0.996 222 E CA 1.199 57.606 56.400 0.011 0.000 0.832 222 E CB -0.042 29.659 29.700 0.001 0.000 0.756 222 E HN 0.353 nan 8.360 nan 0.000 0.491 223 D N 0.089 120.493 120.400 0.007 0.000 2.513 223 D HA 0.279 4.919 4.640 -0.000 0.000 0.295 223 D C -1.248 175.053 176.300 0.003 0.000 1.202 223 D CA -0.424 53.571 54.000 -0.009 0.000 0.849 223 D CB 0.086 40.873 40.800 -0.022 0.000 1.116 223 D HN -0.054 nan 8.370 nan 0.000 0.502 224 I N 0.782 121.373 120.570 0.035 0.000 2.828 224 I HA 0.354 4.524 4.170 -0.000 0.000 0.295 224 I C -1.727 174.474 176.117 0.139 0.000 1.459 224 I CA -0.436 60.900 61.300 0.061 0.000 1.015 224 I CB 2.043 40.086 38.000 0.072 0.000 1.345 224 I HN 0.036 nan 8.210 nan 0.000 0.449 225 E N 4.661 124.918 120.200 0.095 0.000 2.408 225 E HA 0.659 5.008 4.350 -0.000 0.000 0.275 225 E C -1.619 175.021 176.600 0.068 0.000 0.935 225 E CA -1.030 55.449 56.400 0.132 0.000 0.775 225 E CB 2.784 32.487 29.700 0.006 0.000 1.277 225 E HN 0.276 nan 8.360 nan 0.000 0.455 226 V N 2.554 122.514 119.914 0.076 0.000 2.293 226 V HA 0.156 4.276 4.120 -0.000 0.000 0.275 226 V C -1.221 174.870 176.094 -0.006 0.000 1.021 226 V CA -0.640 61.553 62.300 -0.179 0.000 0.815 226 V CB 0.098 31.526 31.823 -0.659 0.000 1.025 226 V HN 0.523 nan 8.190 nan 0.000 0.448 227 Y N 5.884 126.061 120.300 -0.204 0.000 2.341 227 Y HA 0.600 5.150 4.550 -0.000 0.000 0.340 227 Y C -0.701 175.064 175.900 -0.225 0.000 0.997 227 Y CA -1.739 56.287 58.100 -0.124 0.000 1.149 227 Y CB 0.992 39.386 38.460 -0.109 0.000 1.171 227 Y HN 0.512 nan 8.280 nan 0.000 0.494 228 F N 5.343 125.060 119.950 -0.389 0.000 2.334 228 F HA 0.281 4.808 4.527 -0.000 0.000 0.367 228 F C 1.079 176.458 175.800 -0.701 0.000 1.115 228 F CA -0.559 57.216 58.000 -0.374 0.000 1.116 228 F CB 0.774 39.666 39.000 -0.180 0.000 1.230 228 F HN 0.572 nan 8.300 nan 0.000 0.484 229 T N 0.162 114.461 114.554 -0.425 0.000 4.953 229 T HA 0.675 5.025 4.350 -0.000 0.000 0.320 229 T C 0.697 175.435 174.700 0.063 0.000 1.042 229 T CA -0.050 61.834 62.100 -0.361 0.000 1.089 229 T CB -0.383 68.339 68.868 -0.244 0.000 1.879 229 T HN 1.210 nan 8.240 nan 0.000 0.417 230 G N 2.295 111.175 108.800 0.132 0.000 3.190 230 G HA2 0.069 4.028 3.960 -0.000 0.000 0.686 230 G HA3 0.069 4.028 3.960 -0.000 0.000 0.686 230 G C -2.745 172.288 174.900 0.221 0.000 1.033 230 G CA -0.611 44.650 45.100 0.267 0.000 0.797 230 G HN 0.776 nan 8.290 nan 0.000 0.567 231 P HA 0.155 nan 4.420 nan 0.000 0.255 231 P C 1.377 178.759 177.300 0.138 0.000 1.151 231 P CA 2.015 65.192 63.100 0.129 0.000 0.767 231 P CB 0.081 31.849 31.700 0.114 0.000 0.736 232 G N 1.617 110.481 108.800 0.106 0.000 2.189 232 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 232 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 232 G C -0.453 174.532 174.900 0.143 0.000 0.975 232 G CA 0.219 45.376 45.100 0.096 0.000 0.644 232 G HN 0.612 nan 8.290 nan 0.000 0.537 233 W N 1.039 122.289 121.300 -0.083 0.000 2.883 233 W HA 0.704 5.364 4.660 -0.000 0.000 0.335 233 W C -0.801 175.666 176.519 -0.087 0.000 1.083 233 W CA -1.079 56.175 57.345 -0.151 0.000 1.233 233 W CB 1.344 30.616 29.460 -0.314 0.000 1.412 233 W HN 0.077 nan 8.180 nan 0.000 0.490 234 E N 4.148 123.898 120.200 -0.751 0.000 2.278 234 E HA 0.702 5.052 4.350 -0.000 0.000 0.272 234 E C -1.158 174.933 176.600 -0.849 0.000 0.890 234 E CA -0.829 55.164 56.400 -0.678 0.000 0.770 234 E CB 1.826 31.409 29.700 -0.195 0.000 1.212 234 E HN 0.502 nan 8.360 nan 0.000 0.415 235 A N 2.702 125.032 122.820 -0.816 0.000 2.586 235 A HA 0.729 5.048 4.320 -0.000 0.000 0.291 235 A C -1.436 176.066 177.584 -0.137 0.000 1.062 235 A CA -0.993 50.743 52.037 -0.501 0.000 0.666 235 A CB 1.420 20.018 19.000 -0.670 0.000 1.281 235 A HN 0.583 nan 8.150 nan 0.000 0.421 236 R N 0.515 121.014 120.500 -0.000 0.000 2.740 236 R HA 0.664 5.004 4.340 -0.000 0.000 0.282 236 R C 0.363 176.749 176.300 0.144 0.000 0.969 236 R CA -0.415 55.793 56.100 0.180 0.000 0.918 236 R CB 1.702 32.071 30.300 0.114 0.000 1.175 236 R HN 1.039 nan 8.270 nan 0.000 0.464 237 G N 0.379 109.378 108.800 0.332 0.000 2.544 237 G HA2 0.167 4.127 3.960 -0.000 0.000 0.242 237 G HA3 0.167 4.127 3.960 -0.000 0.000 0.242 237 G C -0.366 174.742 174.900 0.347 0.000 1.247 237 G CA -0.420 44.932 45.100 0.420 0.000 0.840 237 G HN 0.424 nan 8.290 nan 0.000 0.578 238 S N 0.539 116.433 115.700 0.324 0.000 2.457 238 S HA 0.766 5.236 4.470 -0.000 0.000 0.289 238 S C -0.637 174.166 174.600 0.339 0.000 1.163 238 S CA -0.810 57.504 58.200 0.189 0.000 1.078 238 S CB -0.090 63.178 63.200 0.114 0.000 0.987 238 S HN 1.114 nan 8.310 nan 0.000 0.482 239 F N 1.232 121.244 119.950 0.104 0.000 2.690 239 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 239 F C -0.610 175.217 175.800 0.045 0.000 1.111 239 F CA -0.974 57.081 58.000 0.092 0.000 1.003 239 F CB 0.504 39.587 39.000 0.139 0.000 1.283 239 F HN 0.488 nan 8.300 nan 0.000 0.442 240 S N 1.727 117.533 115.700 0.176 0.000 2.632 240 S HA 0.295 4.765 4.470 -0.000 0.000 0.271 240 S C 0.530 175.242 174.600 0.187 0.000 1.260 240 S CA -0.580 57.660 58.200 0.068 0.000 1.010 240 S CB 1.816 65.052 63.200 0.060 0.000 0.965 240 S HN 0.904 nan 8.310 nan 0.000 0.534 241 Q N 0.859 120.715 119.800 0.093 0.000 2.181 241 Q HA -0.127 4.212 4.340 -0.000 0.000 0.205 241 Q C 2.015 178.087 176.000 0.120 0.000 0.980 241 Q CA 1.477 57.361 55.803 0.135 0.000 0.862 241 Q CB -0.529 28.244 28.738 0.059 0.000 0.905 241 Q HN 0.959 nan 8.270 nan 0.000 0.429 242 A N 0.671 123.538 122.820 0.079 0.000 2.264 242 A HA -0.108 4.212 4.320 -0.000 0.000 0.207 242 A C 0.639 178.254 177.584 0.051 0.000 1.196 242 A CA 0.807 52.872 52.037 0.046 0.000 0.778 242 A CB 0.044 19.059 19.000 0.025 0.000 0.779 242 A HN 0.195 nan 8.150 nan 0.000 0.483 243 D N -0.522 119.941 120.400 0.105 0.000 2.395 243 D HA 0.167 4.807 4.640 -0.000 0.000 0.213 243 D C -0.317 175.991 176.300 0.012 0.000 1.110 243 D CA 0.332 54.373 54.000 0.068 0.000 0.835 243 D CB 0.812 41.698 40.800 0.143 0.000 0.965 243 D HN 0.166 nan 8.370 nan 0.000 0.505 244 V N 2.193 122.134 119.914 0.045 0.000 2.318 244 V HA 0.099 4.218 4.120 -0.000 0.000 0.271 244 V C 0.130 176.257 176.094 0.054 0.000 1.030 244 V CA -0.799 61.508 62.300 0.012 0.000 0.844 244 V CB 1.152 33.002 31.823 0.045 0.000 1.015 244 V HN 0.124 nan 8.190 nan 0.000 0.460 245 H N 6.828 125.863 119.070 -0.059 0.000 2.723 245 H HA 0.275 4.831 4.556 -0.000 0.000 0.294 245 H C 0.836 176.151 175.328 -0.023 0.000 1.079 245 H CA -0.345 55.682 56.048 -0.036 0.000 1.411 245 H CB 0.476 30.213 29.762 -0.042 0.000 1.439 245 H HN 0.551 nan 8.280 nan 0.000 0.474 246 R N 4.054 124.754 120.500 0.334 0.000 3.211 246 R HA -0.303 4.037 4.340 -0.000 0.000 0.240 246 R C 0.728 177.090 176.300 0.103 0.000 0.915 246 R CA 1.127 57.351 56.100 0.205 0.000 0.621 246 R CB -2.246 28.213 30.300 0.266 0.000 1.008 246 R HN 1.007 nan 8.270 nan 0.000 0.471 247 Q N -3.093 116.750 119.800 0.071 0.000 2.405 247 Q HA -0.266 4.074 4.340 -0.000 0.000 0.265 247 Q C 0.235 176.238 176.000 0.004 0.000 1.096 247 Q CA 1.603 57.422 55.803 0.027 0.000 0.982 247 Q CB -2.247 26.502 28.738 0.019 0.000 1.426 247 Q HN 0.551 nan 8.270 nan 0.000 0.527 248 V N -5.133 114.780 119.914 -0.001 0.000 3.172 248 V HA 0.876 4.996 4.120 -0.000 0.000 0.343 248 V C 0.045 176.108 176.094 -0.051 0.000 1.429 248 V CA -0.023 62.259 62.300 -0.030 0.000 1.149 248 V CB 0.630 32.434 31.823 -0.032 0.000 1.106 248 V HN 0.910 nan 8.190 nan 0.000 0.526 249 A N 0.789 123.577 122.820 -0.053 0.000 2.573 249 A HA 0.844 5.164 4.320 -0.000 0.000 0.299 249 A C -1.360 176.158 177.584 -0.110 0.000 1.060 249 A CA -0.391 51.601 52.037 -0.075 0.000 0.736 249 A CB 1.350 20.291 19.000 -0.098 0.000 1.280 249 A HN 0.381 nan 8.150 nan 0.000 0.401 250 I N 1.449 121.925 120.570 -0.157 0.000 2.689 250 I HA 0.568 4.738 4.170 -0.000 0.000 0.299 250 I C -0.797 175.185 176.117 -0.225 0.000 1.059 250 I CA -1.214 59.931 61.300 -0.258 0.000 1.055 250 I CB 2.429 40.158 38.000 -0.452 0.000 1.243 250 I HN 0.323 nan 8.210 nan 0.000 0.425 251 V N 5.451 125.211 119.914 -0.255 0.000 2.276 251 V HA 0.334 4.454 4.120 -0.000 0.000 0.268 251 V C -0.382 175.699 176.094 -0.021 0.000 1.032 251 V CA -0.529 61.593 62.300 -0.297 0.000 0.810 251 V CB -0.028 31.518 31.823 -0.463 0.000 1.060 251 V HN 0.570 nan 8.190 nan 0.000 0.446 252 F N 1.524 121.419 119.950 -0.093 0.000 2.509 252 F HA 0.866 5.393 4.527 -0.000 0.000 0.334 252 F C 0.135 176.010 175.800 0.125 0.000 1.060 252 F CA -1.220 56.839 58.000 0.099 0.000 0.997 252 F CB 1.179 40.281 39.000 0.169 0.000 1.271 252 F HN 0.056 nan 8.300 nan 0.000 0.488 253 R N 1.216 121.845 120.500 0.215 0.000 2.393 253 R HA 0.269 4.609 4.340 -0.000 0.000 0.310 253 R C -0.575 175.807 176.300 0.137 0.000 0.968 253 R CA -0.755 55.388 56.100 0.071 0.000 0.867 253 R CB 1.646 32.011 30.300 0.108 0.000 1.124 253 R HN 0.850 nan 8.270 nan 0.000 0.450 254 T N 5.687 120.242 114.554 0.001 0.000 2.934 254 T HA 0.093 4.443 4.350 -0.000 0.000 0.306 254 T C -2.038 172.663 174.700 0.002 0.000 1.042 254 T CA -0.588 61.493 62.100 -0.032 0.000 1.145 254 T CB 0.444 69.290 68.868 -0.037 0.000 0.982 254 T HN 0.332 nan 8.240 nan 0.000 0.544 255 P HA 0.282 nan 4.420 nan 0.000 0.284 255 P C -2.753 174.650 177.300 0.171 0.000 1.253 255 P CA -2.053 61.045 63.100 -0.003 0.000 0.800 255 P CB 0.317 31.931 31.700 -0.144 0.000 0.961 256 P HA -0.029 nan 4.420 nan 0.000 0.263 256 P C -0.273 177.022 177.300 -0.008 0.000 1.195 256 P CA 0.364 63.516 63.100 0.087 0.000 0.762 256 P CB 0.119 31.863 31.700 0.073 0.000 0.799 257 Y N 3.609 123.585 120.300 -0.541 0.000 2.330 257 Y HA 0.201 4.751 4.550 -0.000 0.000 0.341 257 Y C 1.877 177.369 175.900 -0.680 0.000 1.278 257 Y CA 0.313 57.708 58.100 -1.175 0.000 1.453 257 Y CB 0.797 38.387 38.460 -1.450 0.000 1.342 257 Y HN 0.530 nan 8.280 nan 0.000 0.590 258 A N 1.847 123.753 122.820 -1.524 0.000 1.978 258 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 258 A C 0.884 178.329 177.584 -0.231 0.000 1.170 258 A CA 1.797 53.444 52.037 -0.650 0.000 0.636 258 A CB -0.493 18.100 19.000 -0.679 0.000 0.810 258 A HN 0.752 nan 8.150 nan 0.000 0.448 259 D N -0.271 120.119 120.400 -0.017 0.000 2.456 259 D HA 0.214 4.854 4.640 -0.000 0.000 0.219 259 D C -1.892 174.425 176.300 0.028 0.000 1.126 259 D CA -1.757 52.280 54.000 0.062 0.000 0.890 259 D CB 1.029 41.908 40.800 0.131 0.000 1.025 259 D HN 0.182 nan 8.370 nan 0.000 0.511 260 P HA -0.051 nan 4.420 nan 0.000 0.239 260 P C 0.056 177.357 177.300 0.002 0.000 1.184 260 P CA 0.364 63.465 63.100 0.001 0.000 0.760 260 P CB 0.096 31.796 31.700 0.001 0.000 0.884 261 S N -1.322 114.377 115.700 -0.002 0.000 2.539 261 S HA 0.276 4.746 4.470 -0.000 0.000 0.185 261 S C -0.155 174.435 174.600 -0.016 0.000 1.181 261 S CA -0.855 57.341 58.200 -0.007 0.000 1.216 261 S CB -0.767 62.431 63.200 -0.003 0.000 1.476 261 S HN -0.076 nan 8.310 nan 0.000 0.395 262 L N 1.906 123.109 121.223 -0.033 0.000 2.461 262 L HA 0.460 4.800 4.340 -0.000 0.000 0.259 262 L C 0.758 177.599 176.870 -0.048 0.000 1.248 262 L CA 1.137 55.940 54.840 -0.063 0.000 0.823 262 L CB 0.347 42.325 42.059 -0.134 0.000 1.111 262 L HN 0.658 nan 8.230 nan 0.000 0.516 263 Q N 0.859 120.627 119.800 -0.055 0.000 1.985 263 Q HA 0.718 5.058 4.340 -0.000 0.000 0.199 263 Q C -0.688 175.286 176.000 -0.044 0.000 0.776 263 Q CA 0.227 56.006 55.803 -0.040 0.000 0.988 263 Q CB -0.003 28.719 28.738 -0.027 0.000 1.224 263 Q HN 0.835 nan 8.270 nan 0.000 0.432 264 A N 0.011 122.794 122.820 -0.061 0.000 2.549 264 A HA 0.668 4.987 4.320 -0.000 0.000 0.291 264 A C -3.048 174.490 177.584 -0.077 0.000 1.034 264 A CA -1.293 50.709 52.037 -0.058 0.000 0.655 264 A CB 0.336 19.309 19.000 -0.044 0.000 1.299 264 A HN -0.056 nan 8.150 nan 0.000 0.427 265 P HA 0.266 nan 4.420 nan 0.000 0.262 265 P C -0.443 176.815 177.300 -0.070 0.000 1.199 265 P CA 0.358 63.414 63.100 -0.074 0.000 0.763 265 P CB 0.521 32.184 31.700 -0.062 0.000 0.790 266 V N 5.352 125.210 119.914 -0.093 0.000 2.233 266 V HA 0.152 4.272 4.120 -0.000 0.000 0.261 266 V C 0.815 176.917 176.094 0.012 0.000 1.076 266 V CA -0.685 61.564 62.300 -0.084 0.000 1.001 266 V CB -0.382 31.283 31.823 -0.264 0.000 1.206 266 V HN 0.515 nan 8.190 nan 0.000 0.468 267 R N 1.996 122.517 120.500 0.035 0.000 2.633 267 R HA 0.227 4.567 4.340 -0.000 0.000 0.357 267 R C 0.001 176.403 176.300 0.170 0.000 0.923 267 R CA -0.099 56.052 56.100 0.086 0.000 1.046 267 R CB -0.260 30.067 30.300 0.047 0.000 0.924 267 R HN 0.445 nan 8.270 nan 0.000 0.413 268 V N 0.156 120.249 119.914 0.299 0.000 3.553 268 V HA 0.584 4.704 4.120 -0.000 0.000 0.287 268 V C 0.226 176.513 176.094 0.321 0.000 1.111 268 V CA -1.002 61.526 62.300 0.379 0.000 0.950 268 V CB 1.600 33.802 31.823 0.632 0.000 1.243 268 V HN 0.700 nan 8.190 nan 0.000 0.443 269 S N 0.328 116.197 115.700 0.282 0.000 2.513 269 S HA 0.728 5.198 4.470 -0.000 0.000 0.299 269 S C -0.766 173.838 174.600 0.008 0.000 1.087 269 S CA -0.741 57.541 58.200 0.136 0.000 1.012 269 S CB 1.211 64.447 63.200 0.061 0.000 1.044 269 S HN 1.039 nan 8.310 nan 0.000 0.485 270 M N 5.350 124.894 119.600 -0.094 0.000 2.253 270 M HA 0.581 5.061 4.480 -0.000 0.000 0.314 270 M C -1.458 174.685 176.300 -0.262 0.000 1.019 270 M CA -0.234 54.828 55.300 -0.396 0.000 0.932 270 M CB 1.394 33.740 32.600 -0.422 0.000 1.606 270 M HN 0.786 nan 8.290 nan 0.000 0.430 271 Q N 4.210 123.835 119.800 -0.292 0.000 2.391 271 Q HA 0.507 4.847 4.340 -0.000 0.000 0.279 271 Q C -1.829 174.101 176.000 -0.117 0.000 1.028 271 Q CA -1.082 54.638 55.803 -0.140 0.000 0.836 271 Q CB 2.069 30.780 28.738 -0.045 0.000 1.414 271 Q HN 0.794 nan 8.270 nan 0.000 0.397 272 L N 1.915 123.081 121.223 -0.095 0.000 2.380 272 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 272 L C 0.139 176.985 176.870 -0.041 0.000 1.138 272 L CA -0.091 54.697 54.840 -0.087 0.000 0.832 272 L CB 0.736 42.744 42.059 -0.084 0.000 1.124 272 L HN 0.623 nan 8.230 nan 0.000 0.454 273 R N 3.179 123.657 120.500 -0.038 0.000 2.750 273 R HA 0.496 4.836 4.340 -0.000 0.000 0.281 273 R C -0.958 175.298 176.300 -0.072 0.000 0.972 273 R CA -0.885 55.176 56.100 -0.065 0.000 0.912 273 R CB 1.592 31.816 30.300 -0.126 0.000 1.187 273 R HN 0.547 nan 8.270 nan 0.000 0.464 274 R N 5.217 125.663 120.500 -0.090 0.000 2.310 274 R HA 0.301 4.641 4.340 -0.000 0.000 0.316 274 R C -2.125 174.115 176.300 -0.100 0.000 1.004 274 R CA -2.003 54.047 56.100 -0.083 0.000 0.900 274 R CB 1.290 31.539 30.300 -0.085 0.000 1.152 274 R HN 0.452 nan 8.270 nan 0.000 0.513 275 P HA -0.347 nan 4.420 nan 0.000 0.214 275 P C 1.073 178.317 177.300 -0.093 0.000 1.164 275 P CA 2.361 65.401 63.100 -0.101 0.000 0.942 275 P CB 0.130 31.780 31.700 -0.084 0.000 0.791 276 S N -0.033 115.620 115.700 -0.078 0.000 2.492 276 S HA -0.321 4.149 4.470 -0.000 0.000 0.234 276 S C 1.665 176.213 174.600 -0.087 0.000 1.050 276 S CA 2.428 60.584 58.200 -0.073 0.000 1.203 276 S CB -2.052 61.110 63.200 -0.063 0.000 1.161 276 S HN 0.145 nan 8.310 nan 0.000 0.417 277 D N 1.389 121.725 120.400 -0.107 0.000 2.228 277 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 277 D C 0.784 177.006 176.300 -0.130 0.000 0.988 277 D CA 1.302 55.218 54.000 -0.141 0.000 0.864 277 D CB -0.279 40.409 40.800 -0.187 0.000 0.928 277 D HN 0.505 nan 8.370 nan 0.000 0.469 278 R N -0.726 119.703 120.500 -0.119 0.000 3.776 278 R HA -0.148 4.192 4.340 -0.000 0.000 0.312 278 R C -0.619 175.609 176.300 -0.120 0.000 1.181 278 R CA 0.374 56.402 56.100 -0.121 0.000 0.836 278 R CB -2.014 28.223 30.300 -0.104 0.000 1.324 278 R HN 0.242 nan 8.270 nan 0.000 0.501 279 E N 0.913 121.040 120.200 -0.123 0.000 2.301 279 E HA 0.385 4.735 4.350 -0.000 0.000 0.275 279 E C -0.411 176.137 176.600 -0.086 0.000 1.030 279 E CA -0.569 55.766 56.400 -0.110 0.000 0.852 279 E CB 0.974 30.594 29.700 -0.132 0.000 1.060 279 E HN 0.095 nan 8.360 nan 0.000 0.401 280 L N 1.959 123.149 121.223 -0.055 0.000 2.356 280 L HA 0.246 4.586 4.340 -0.000 0.000 0.277 280 L C 0.523 177.385 176.870 -0.013 0.000 0.996 280 L CA -0.645 54.183 54.840 -0.020 0.000 0.822 280 L CB 1.584 43.659 42.059 0.026 0.000 1.256 280 L HN 0.423 nan 8.230 nan 0.000 0.413 281 S N 0.674 116.363 115.700 -0.018 0.000 2.587 281 S HA 0.280 4.749 4.470 -0.000 0.000 0.260 281 S C 0.188 174.783 174.600 -0.008 0.000 1.353 281 S CA -0.733 57.454 58.200 -0.020 0.000 0.995 281 S CB 0.260 63.440 63.200 -0.033 0.000 0.912 281 S HN 0.603 nan 8.310 nan 0.000 0.568 282 E N 1.025 121.221 120.200 -0.007 0.000 2.447 282 E HA 0.310 4.660 4.350 -0.000 0.000 0.259 282 E C -2.365 174.233 176.600 -0.003 0.000 1.196 282 E CA -1.277 55.123 56.400 0.001 0.000 0.995 282 E CB -0.842 28.860 29.700 0.003 0.000 0.974 282 E HN 0.540 nan 8.360 nan 0.000 0.465 283 P HA 0.231 nan 4.420 nan 0.000 0.290 283 P C -1.198 176.107 177.300 0.008 0.000 1.275 283 P CA -0.585 62.516 63.100 0.001 0.000 0.841 283 P CB 1.093 32.802 31.700 0.014 0.000 1.042 284 M N 1.255 120.860 119.600 0.008 0.000 2.386 284 M HA 0.315 4.795 4.480 -0.000 0.000 0.293 284 M C -0.635 175.709 176.300 0.072 0.000 1.120 284 M CA -0.415 54.906 55.300 0.035 0.000 0.909 284 M CB 2.414 35.034 32.600 0.033 0.000 1.661 284 M HN 0.211 nan 8.290 nan 0.000 0.452 285 E N 2.834 123.088 120.200 0.091 0.000 2.331 285 E HA 0.302 4.652 4.350 -0.000 0.000 0.272 285 E C -1.626 175.095 176.600 0.202 0.000 1.036 285 E CA -0.073 56.406 56.400 0.131 0.000 0.864 285 E CB 1.372 31.119 29.700 0.078 0.000 1.035 285 E HN 0.530 nan 8.360 nan 0.000 0.408 286 F N 2.657 122.659 119.950 0.086 0.000 2.771 286 F HA 0.130 4.657 4.527 -0.000 0.000 0.365 286 F C -0.502 175.323 175.800 0.041 0.000 1.169 286 F CA -0.602 57.445 58.000 0.078 0.000 1.093 286 F CB 1.237 40.350 39.000 0.190 0.000 1.363 286 F HN 0.319 nan 8.300 nan 0.000 0.496 287 Q N 4.930 124.503 119.800 -0.378 0.000 2.281 287 Q HA 0.119 4.459 4.340 -0.000 0.000 0.267 287 Q C -1.509 174.243 176.000 -0.413 0.000 1.053 287 Q CA -0.030 55.611 55.803 -0.271 0.000 0.905 287 Q CB 0.537 29.141 28.738 -0.224 0.000 1.195 287 Q HN 0.720 nan 8.270 nan 0.000 0.398 288 Y N 4.842 125.049 120.300 -0.155 0.000 2.477 288 Y HA 0.124 4.674 4.550 -0.000 0.000 0.349 288 Y C -0.299 175.471 175.900 -0.216 0.000 0.977 288 Y CA -0.701 57.299 58.100 -0.167 0.000 1.214 288 Y CB 0.506 38.794 38.460 -0.287 0.000 1.124 288 Y HN 0.497 nan 8.280 nan 0.000 0.521 289 L N 6.509 127.696 121.223 -0.059 0.000 2.454 289 L HA 0.410 4.750 4.340 -0.000 0.000 0.256 289 L C -2.248 174.606 176.870 -0.026 0.000 1.136 289 L CA -3.077 51.725 54.840 -0.063 0.000 0.804 289 L CB 0.155 42.164 42.059 -0.084 0.000 1.181 289 L HN 0.410 nan 8.230 nan 0.000 0.469 290 P HA 0.111 nan 4.420 nan 0.000 0.276 290 P C -0.109 177.184 177.300 -0.011 0.000 1.264 290 P CA 0.030 63.112 63.100 -0.030 0.000 0.769 290 P CB 0.422 32.100 31.700 -0.036 0.000 0.840 291 D N 0.000 120.402 120.400 0.004 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 54.009 54.000 0.015 0.000 0.868 291 D CB 0.000 40.803 40.800 0.005 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683