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 3pko_1_A DATA FIRST_RESID -7 DATA SEQUENCE AHHHHHHSLX RQLWRQFPQV EPQLTALQDY LLRTVQLDNQ PIHHKILALL DATA SEQUENCE KSGGKLLRPG YFYLFSTFGN AATPAQLQAG AAAIEILHVG TLIHDDVIDD DATA SEQUENCE SPTRRGVRTI QMTYGQRNAI YAGDFMFTVY FDQVLKSTTD RSLIQNHIDA DATA SEQUENCE MHRILQGELH QMDLNYREDI TLDAYLNEIA GKTAELFALS CYQGAQLAGA DATA SEQUENCE PQSVIDRTRD IGIAIGCAYQ MLDDILDYAG DPKRTQKPVL EDLRSGVYSL DATA SEQUENCE PLLLSLSHAP RDFHKLLKKK QAMTLEDIKH VQALVAQYDG VGAAKQLAQD DATA SEQUENCE YTDRALTLIQ QLPVGSAQQS LEQLTRLLLR RD 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 -7 A HA 0.000 nan 4.320 nan 0.000 0.244 -7 A C 0.000 177.373 177.584 -0.352 0.000 1.274 -7 A CA 0.000 51.915 52.037 -0.204 0.000 0.836 -7 A CB 0.000 18.870 19.000 -0.216 0.000 0.831 -6 H N 0.750 119.627 119.070 -0.321 0.000 2.683 -6 H HA 0.528 5.083 4.556 -0.001 0.000 0.270 -6 H C 0.428 175.597 175.328 -0.266 0.000 1.201 -6 H CA -0.263 55.628 56.048 -0.260 0.000 1.277 -6 H CB 0.175 29.902 29.762 -0.058 0.000 1.400 -6 H HN 0.638 nan 8.280 nan 0.000 0.504 -5 H N 2.793 121.654 119.070 -0.348 0.000 2.535 -5 H HA 0.055 4.611 4.556 -0.001 0.000 0.273 -5 H C -0.006 174.816 175.328 -0.843 0.000 0.983 -5 H CA 0.422 56.166 56.048 -0.507 0.000 1.238 -5 H CB 0.274 29.690 29.762 -0.577 0.000 1.412 -5 H HN 0.651 nan 8.280 nan 0.000 0.562 -4 H N 0.304 119.082 119.070 -0.487 0.000 2.495 -4 H HA 0.289 4.844 4.556 -0.001 0.000 0.348 -4 H C -0.005 175.118 175.328 -0.342 0.000 1.113 -4 H CA -0.611 55.155 56.048 -0.470 0.000 1.195 -4 H CB 1.059 30.647 29.762 -0.289 0.000 1.521 -4 H HN 0.168 nan 8.280 nan 0.000 0.509 -3 H N 1.158 120.324 119.070 0.160 0.000 2.463 -3 H HA 0.191 4.746 4.556 -0.001 0.000 0.332 -3 H C -0.547 174.825 175.328 0.073 0.000 1.127 -3 H CA -0.586 55.558 56.048 0.160 0.000 1.238 -3 H CB 1.259 31.088 29.762 0.111 0.000 1.478 -3 H HN 0.663 nan 8.280 nan 0.000 0.499 -2 H N 0.935 120.072 119.070 0.111 0.000 2.552 -2 H HA 0.143 4.698 4.556 -0.001 0.000 0.311 -2 H C 0.709 176.035 175.328 -0.004 0.000 1.071 -2 H CA -0.075 55.967 56.048 -0.010 0.000 1.307 -2 H CB 0.436 30.253 29.762 0.091 0.000 1.416 -2 H HN 0.682 nan 8.280 nan 0.000 0.464 -1 H N 1.387 120.408 119.070 -0.080 0.000 2.270 -1 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 -1 H C 1.890 177.191 175.328 -0.044 0.000 1.077 -1 H CA 1.570 57.591 56.048 -0.046 0.000 1.294 -1 H CB 0.167 29.886 29.762 -0.071 0.000 1.371 -1 H HN 0.517 nan 8.280 nan 0.000 0.491 0 S N 0.663 116.350 115.700 -0.023 0.000 2.444 0 S HA -0.132 4.337 4.470 -0.001 0.000 0.244 0 S C 0.871 175.542 174.600 0.119 0.000 1.025 0 S CA 0.860 59.090 58.200 0.051 0.000 0.995 0 S CB -0.367 62.871 63.200 0.063 0.000 0.781 0 S HN 0.140 nan 8.310 nan 0.000 0.496 4 Q N 1.830 121.675 119.800 0.076 0.000 2.439 4 Q HA -0.092 4.247 4.340 -0.001 0.000 0.211 4 Q C 1.862 177.896 176.000 0.057 0.000 0.978 4 Q CA 1.481 57.334 55.803 0.083 0.000 0.897 4 Q CB -0.107 28.671 28.738 0.065 0.000 0.956 4 Q HN 0.406 nan 8.270 nan 0.000 0.483 5 L N -2.274 118.925 121.223 -0.039 0.000 2.079 5 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 5 L C 1.576 178.432 176.870 -0.022 0.000 1.081 5 L CA 1.549 56.327 54.840 -0.103 0.000 0.752 5 L CB -1.086 40.800 42.059 -0.287 0.000 0.896 5 L HN 0.129 nan 8.230 nan 0.000 0.433 6 W N 0.230 121.656 121.300 0.210 0.000 2.538 6 W HA -0.009 4.650 4.660 -0.001 0.000 0.254 6 W C 2.580 179.239 176.519 0.233 0.000 1.249 6 W CA 0.442 57.940 57.345 0.255 0.000 1.253 6 W CB -0.311 29.220 29.460 0.118 0.000 1.130 6 W HN 0.101 nan 8.180 nan 0.000 0.618 7 R N 0.315 120.992 120.500 0.294 0.000 2.120 7 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 7 R C 2.045 178.395 176.300 0.083 0.000 1.123 7 R CA 1.163 57.361 56.100 0.163 0.000 0.975 7 R CB -0.313 30.042 30.300 0.092 0.000 0.866 7 R HN 0.195 nan 8.270 nan 0.000 0.446 8 Q N -0.485 119.318 119.800 0.005 0.000 2.515 8 Q HA -0.050 4.289 4.340 -0.001 0.000 0.212 8 Q C -0.354 175.257 176.000 -0.647 0.000 0.970 8 Q CA 0.837 56.432 55.803 -0.347 0.000 0.941 8 Q CB 0.375 28.795 28.738 -0.530 0.000 0.998 8 Q HN 0.281 nan 8.270 nan 0.000 0.518 9 F N -0.015 120.015 119.950 0.134 0.000 2.710 9 F HA 0.294 4.821 4.527 -0.001 0.000 0.345 9 F C -1.798 174.066 175.800 0.106 0.000 1.362 9 F CA -2.095 55.998 58.000 0.154 0.000 1.175 9 F CB 1.456 40.652 39.000 0.327 0.000 1.561 9 F HN -0.104 nan 8.300 nan 0.000 0.593 10 P HA -0.167 nan 4.420 nan 0.000 0.220 10 P C 1.008 178.331 177.300 0.038 0.000 1.148 10 P CA 1.284 64.426 63.100 0.069 0.000 0.803 10 P CB 0.169 31.882 31.700 0.022 0.000 0.782 11 Q N -0.476 119.349 119.800 0.042 0.000 2.435 11 Q HA -0.005 4.334 4.340 -0.001 0.000 0.207 11 Q C 1.535 177.502 176.000 -0.055 0.000 0.956 11 Q CA 0.976 56.773 55.803 -0.010 0.000 0.917 11 Q CB -0.977 27.753 28.738 -0.014 0.000 0.997 11 Q HN 0.301 nan 8.270 nan 0.000 0.497 12 V N -3.783 116.107 119.914 -0.041 0.000 3.432 12 V HA 0.231 4.351 4.120 -0.001 0.000 0.298 12 V C 1.615 177.551 176.094 -0.263 0.000 1.464 12 V CA 0.235 62.420 62.300 -0.192 0.000 1.046 12 V CB 0.309 32.003 31.823 -0.215 0.000 0.887 12 V HN 0.208 nan 8.190 nan 0.000 0.441 13 E N 2.154 122.297 120.200 -0.095 0.000 2.150 13 E HA -0.049 4.301 4.350 -0.001 0.000 0.193 13 E C -0.233 176.290 176.600 -0.128 0.000 0.985 13 E CA 1.645 58.002 56.400 -0.072 0.000 0.814 13 E CB -0.522 29.233 29.700 0.092 0.000 0.752 13 E HN 0.611 nan 8.360 nan 0.000 0.466 14 P HA -0.151 nan 4.420 nan 0.000 0.215 14 P C 1.144 178.320 177.300 -0.207 0.000 1.157 14 P CA 1.318 64.340 63.100 -0.130 0.000 0.859 14 P CB -0.057 31.577 31.700 -0.109 0.000 0.786 15 Q N -0.214 119.382 119.800 -0.339 0.000 2.045 15 Q HA -0.136 4.203 4.340 -0.001 0.000 0.206 15 Q C 2.474 178.201 176.000 -0.455 0.000 0.991 15 Q CA 1.492 56.963 55.803 -0.552 0.000 0.851 15 Q CB -0.808 27.291 28.738 -1.064 0.000 0.911 15 Q HN 0.222 nan 8.270 nan 0.000 0.418 16 L N -0.212 120.748 121.223 -0.440 0.000 2.083 16 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 16 L C 2.352 179.124 176.870 -0.164 0.000 1.083 16 L CA 1.182 55.826 54.840 -0.326 0.000 0.752 16 L CB -0.651 41.057 42.059 -0.585 0.000 0.899 16 L HN 0.297 nan 8.230 nan 0.000 0.433 17 T N -0.065 114.409 114.554 -0.134 0.000 2.777 17 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 17 T C 2.027 176.708 174.700 -0.030 0.000 1.040 17 T CA 1.309 63.379 62.100 -0.050 0.000 1.141 17 T CB -0.172 68.677 68.868 -0.032 0.000 0.868 17 T HN 0.437 nan 8.240 nan 0.000 0.444 18 A N 1.118 123.905 122.820 -0.056 0.000 1.930 18 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 18 A C 2.220 179.821 177.584 0.028 0.000 1.175 18 A CA 1.008 53.034 52.037 -0.019 0.000 0.627 18 A CB -0.723 18.246 19.000 -0.053 0.000 0.815 18 A HN 0.405 nan 8.150 nan 0.000 0.443 19 L N -0.539 120.685 121.223 0.002 0.000 2.046 19 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 19 L C 2.407 179.347 176.870 0.117 0.000 1.077 19 L CA 2.191 57.078 54.840 0.078 0.000 0.747 19 L CB -0.548 41.560 42.059 0.081 0.000 0.896 19 L HN 0.430 nan 8.230 nan 0.000 0.432 20 Q N -0.378 119.459 119.800 0.061 0.000 2.152 20 Q HA -0.241 4.098 4.340 -0.001 0.000 0.206 20 Q C 1.790 177.833 176.000 0.071 0.000 0.985 20 Q CA 2.137 57.977 55.803 0.062 0.000 0.863 20 Q CB -0.168 28.595 28.738 0.041 0.000 0.904 20 Q HN 0.628 nan 8.270 nan 0.000 0.422 21 D N -1.029 119.418 120.400 0.078 0.000 2.103 21 D HA -0.133 4.507 4.640 -0.001 0.000 0.199 21 D C 1.705 178.065 176.300 0.099 0.000 0.978 21 D CA 0.722 54.766 54.000 0.073 0.000 0.829 21 D CB -0.474 40.364 40.800 0.064 0.000 0.981 21 D HN 0.289 nan 8.370 nan 0.000 0.464 22 Y N 1.691 121.999 120.300 0.013 0.000 2.151 22 Y HA -0.223 4.326 4.550 -0.001 0.000 0.284 22 Y C 2.244 178.154 175.900 0.017 0.000 1.166 22 Y CA 1.408 59.518 58.100 0.017 0.000 1.163 22 Y CB -0.406 38.066 38.460 0.020 0.000 0.974 22 Y HN -0.087 nan 8.280 nan 0.000 0.511 23 L N -0.379 120.933 121.223 0.147 0.000 2.042 23 L HA -0.294 4.046 4.340 -0.001 0.000 0.210 23 L C 2.416 179.269 176.870 -0.029 0.000 1.076 23 L CA 1.410 56.282 54.840 0.053 0.000 0.749 23 L CB -0.604 41.505 42.059 0.083 0.000 0.893 23 L HN 0.342 nan 8.230 nan 0.000 0.432 24 L N -0.678 120.537 121.223 -0.014 0.000 2.265 24 L HA -0.187 4.153 4.340 -0.001 0.000 0.215 24 L C 2.337 179.192 176.870 -0.024 0.000 1.117 24 L CA 1.085 55.910 54.840 -0.026 0.000 0.782 24 L CB -0.378 41.675 42.059 -0.010 0.000 0.914 24 L HN 0.300 nan 8.230 nan 0.000 0.441 25 R N -1.122 119.330 120.500 -0.080 0.000 2.334 25 R HA 0.016 4.355 4.340 -0.001 0.000 0.212 25 R C 2.136 178.352 176.300 -0.141 0.000 0.897 25 R CA 0.913 56.959 56.100 -0.089 0.000 1.056 25 R CB -0.060 30.169 30.300 -0.119 0.000 1.046 25 R HN 0.375 nan 8.270 nan 0.000 0.513 26 T N -1.824 112.609 114.554 -0.202 0.000 3.023 26 T HA 0.035 4.385 4.350 -0.001 0.000 0.266 26 T C 1.049 175.734 174.700 -0.025 0.000 1.093 26 T CA 0.315 62.305 62.100 -0.183 0.000 1.129 26 T CB 0.046 68.788 68.868 -0.209 0.000 0.899 26 T HN -0.122 nan 8.240 nan 0.000 0.491 27 V N 3.720 123.670 119.914 0.060 0.000 2.222 27 V HA 0.238 4.357 4.120 -0.001 0.000 0.253 27 V C -0.038 176.264 176.094 0.347 0.000 1.210 27 V CA -0.680 61.750 62.300 0.217 0.000 1.079 27 V CB -0.322 31.604 31.823 0.171 0.000 1.265 27 V HN 0.580 nan 8.190 nan 0.000 0.494 28 Q N 4.567 124.533 119.800 0.278 0.000 2.398 28 Q HA 0.684 5.024 4.340 -0.001 0.000 0.251 28 Q C -1.032 175.051 176.000 0.139 0.000 0.999 28 Q CA -0.736 55.150 55.803 0.139 0.000 0.874 28 Q CB 2.412 31.173 28.738 0.038 0.000 1.215 28 Q HN 0.475 nan 8.270 nan 0.000 0.470 29 L N 2.222 123.402 121.223 -0.072 0.000 2.410 29 L HA 0.374 4.713 4.340 -0.001 0.000 0.270 29 L C -0.278 176.438 176.870 -0.257 0.000 0.983 29 L CA -0.128 54.567 54.840 -0.242 0.000 0.822 29 L CB 2.042 43.879 42.059 -0.370 0.000 1.285 29 L HN 0.334 nan 8.230 nan 0.000 0.409 30 D N 1.145 121.415 120.400 -0.216 0.000 2.144 30 D HA -0.079 4.561 4.640 -0.001 0.000 0.200 30 D C 0.410 176.617 176.300 -0.155 0.000 0.978 30 D CA 1.187 55.087 54.000 -0.167 0.000 0.833 30 D CB -0.024 40.700 40.800 -0.127 0.000 0.961 30 D HN 0.506 nan 8.370 nan 0.000 0.470 31 N N 1.462 120.059 118.700 -0.172 0.000 2.421 31 N HA -0.060 4.680 4.740 -0.001 0.000 0.260 31 N C 1.074 176.519 175.510 -0.109 0.000 1.173 31 N CA 0.039 53.000 53.050 -0.148 0.000 0.960 31 N CB 0.929 39.307 38.487 -0.181 0.000 1.273 31 N HN 0.076 nan 8.380 nan 0.000 0.497 32 Q N 5.183 124.937 119.800 -0.077 0.000 2.124 32 Q HA 0.032 4.372 4.340 -0.001 0.000 0.202 32 Q C -1.213 174.808 176.000 0.034 0.000 0.977 32 Q CA 1.499 57.297 55.803 -0.009 0.000 0.850 32 Q CB -0.827 27.899 28.738 -0.021 0.000 0.901 32 Q HN 0.368 nan 8.270 nan 0.000 0.429 33 P HA -0.105 nan 4.420 nan 0.000 0.215 33 P C 0.941 178.154 177.300 -0.145 0.000 1.153 33 P CA 1.256 64.316 63.100 -0.065 0.000 0.853 33 P CB -0.031 31.571 31.700 -0.162 0.000 0.788 34 I N -1.984 118.423 120.570 -0.273 0.000 2.406 34 I HA -0.198 3.972 4.170 -0.001 0.000 0.249 34 I C 2.637 178.715 176.117 -0.065 0.000 1.122 34 I CA 0.921 62.074 61.300 -0.245 0.000 1.431 34 I CB -0.726 37.094 38.000 -0.300 0.000 1.087 34 I HN 0.076 nan 8.210 nan 0.000 0.424 35 H N 0.488 119.490 119.070 -0.113 0.000 2.352 35 H HA -0.282 4.274 4.556 -0.001 0.000 0.299 35 H C 2.214 177.546 175.328 0.007 0.000 1.097 35 H CA 2.067 58.078 56.048 -0.062 0.000 1.311 35 H CB -0.141 29.584 29.762 -0.061 0.000 1.377 35 H HN 0.432 nan 8.280 nan 0.000 0.504 36 H N 0.716 119.762 119.070 -0.039 0.000 2.357 36 H HA -0.098 4.458 4.556 -0.001 0.000 0.301 36 H C 2.283 177.579 175.328 -0.053 0.000 1.082 36 H CA 1.593 57.611 56.048 -0.051 0.000 1.342 36 H CB 0.216 30.000 29.762 0.035 0.000 1.389 36 H HN 0.204 nan 8.280 nan 0.000 0.511 37 K N 0.864 121.294 120.400 0.050 0.000 2.063 37 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 37 K C 2.415 178.977 176.600 -0.064 0.000 1.048 37 K CA 1.314 57.623 56.287 0.036 0.000 0.928 37 K CB -0.376 32.221 32.500 0.161 0.000 0.713 37 K HN 0.315 nan 8.250 nan 0.000 0.442 38 I N 0.244 120.756 120.570 -0.097 0.000 2.252 38 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 38 I C 2.025 178.049 176.117 -0.155 0.000 1.102 38 I CA 0.960 62.198 61.300 -0.103 0.000 1.385 38 I CB -0.216 37.736 38.000 -0.080 0.000 1.064 38 I HN 0.137 nan 8.210 nan 0.000 0.414 39 L N 0.551 121.614 121.223 -0.267 0.000 2.081 39 L HA -0.258 4.081 4.340 -0.001 0.000 0.212 39 L C 2.824 179.567 176.870 -0.211 0.000 1.080 39 L CA 1.496 56.175 54.840 -0.269 0.000 0.754 39 L CB -0.744 41.093 42.059 -0.371 0.000 0.893 39 L HN 0.289 nan 8.230 nan 0.000 0.433 40 A N -0.093 122.579 122.820 -0.246 0.000 1.930 40 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 40 A C 2.226 179.757 177.584 -0.088 0.000 1.175 40 A CA 1.167 53.097 52.037 -0.178 0.000 0.627 40 A CB -0.509 18.388 19.000 -0.172 0.000 0.815 40 A HN 0.358 nan 8.150 nan 0.000 0.443 41 L N -0.655 120.524 121.223 -0.073 0.000 2.056 41 L HA -0.156 4.184 4.340 -0.001 0.000 0.207 41 L C 2.547 179.398 176.870 -0.031 0.000 1.078 41 L CA 0.941 55.757 54.840 -0.040 0.000 0.749 41 L CB -0.513 41.525 42.059 -0.035 0.000 0.901 41 L HN 0.373 nan 8.230 nan 0.000 0.433 42 L N -0.443 120.753 121.223 -0.044 0.000 2.027 42 L HA -0.209 4.130 4.340 -0.001 0.000 0.206 42 L C 2.660 179.524 176.870 -0.010 0.000 1.074 42 L CA 1.387 56.214 54.840 -0.021 0.000 0.745 42 L CB -0.499 41.540 42.059 -0.033 0.000 0.898 42 L HN 0.195 nan 8.230 nan 0.000 0.433 43 K N -0.270 120.110 120.400 -0.034 0.000 2.020 43 K HA -0.215 4.105 4.320 -0.001 0.000 0.212 43 K C 2.351 178.952 176.600 0.001 0.000 1.050 43 K CA 1.941 58.216 56.287 -0.020 0.000 0.929 43 K CB -0.378 32.094 32.500 -0.047 0.000 0.714 43 K HN 0.150 nan 8.250 nan 0.000 0.443 44 S N 0.086 115.782 115.700 -0.006 0.000 2.453 44 S HA -0.029 4.441 4.470 -0.001 0.000 0.231 44 S C 0.744 175.359 174.600 0.025 0.000 1.005 44 S CA 0.725 58.930 58.200 0.008 0.000 0.949 44 S CB -0.017 63.182 63.200 -0.001 0.000 0.774 44 S HN 0.341 nan 8.310 nan 0.000 0.510 45 G N 0.072 108.892 108.800 0.033 0.000 2.533 45 G HA2 0.606 4.565 3.960 -0.001 0.000 0.310 45 G HA3 0.606 4.565 3.960 -0.001 0.000 0.310 45 G C 0.139 175.089 174.900 0.083 0.000 1.266 45 G CA -0.206 44.928 45.100 0.057 0.000 0.967 45 G HN 0.430 nan 8.290 nan 0.000 0.493 46 G N 0.763 109.627 108.800 0.107 0.000 2.945 46 G HA2 0.561 4.520 3.960 -0.001 0.000 0.156 46 G HA3 0.561 4.520 3.960 -0.001 0.000 0.156 46 G C 0.669 175.685 174.900 0.193 0.000 1.375 46 G CA 0.239 45.427 45.100 0.146 0.000 1.039 46 G HN 0.913 nan 8.290 nan 0.000 0.586 47 K N -2.657 117.917 120.400 0.290 0.000 8.712 47 K HA -0.222 4.097 4.320 -0.001 0.000 0.497 47 K C 0.664 177.577 176.600 0.523 0.000 0.366 47 K CA 1.279 57.776 56.287 0.350 0.000 1.961 47 K CB -1.695 30.927 32.500 0.202 0.000 0.668 47 K HN 0.743 nan 8.250 nan 0.000 0.977 48 L N 0.423 121.822 121.223 0.294 0.000 3.660 48 L HA -0.254 4.086 4.340 -0.001 0.000 0.440 48 L C 1.065 178.104 176.870 0.281 0.000 1.262 48 L CA 0.400 55.369 54.840 0.215 0.000 0.837 48 L CB -1.177 40.959 42.059 0.128 0.000 1.689 48 L HN 0.435 nan 8.230 nan 0.000 0.890 49 L N 0.178 121.551 121.223 0.251 0.000 2.012 49 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 49 L C 2.658 179.654 176.870 0.210 0.000 1.073 49 L CA 2.344 57.348 54.840 0.273 0.000 0.748 49 L CB -0.314 41.808 42.059 0.104 0.000 0.891 49 L HN 0.347 nan 8.230 nan 0.000 0.431 50 R N -0.768 119.706 120.500 -0.044 0.000 2.062 50 R HA -0.069 4.270 4.340 -0.001 0.000 0.229 50 R C -0.274 176.068 176.300 0.071 0.000 1.128 50 R CA 1.470 57.496 56.100 -0.122 0.000 0.960 50 R CB -1.603 28.444 30.300 -0.421 0.000 0.855 50 R HN 0.356 nan 8.270 nan 0.000 0.432 51 P HA -0.117 nan 4.420 nan 0.000 0.218 51 P C 1.171 178.586 177.300 0.192 0.000 1.148 51 P CA 1.650 64.797 63.100 0.078 0.000 0.822 51 P CB -0.173 31.545 31.700 0.029 0.000 0.784 52 G N -1.182 107.673 108.800 0.092 0.000 2.459 52 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 52 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 52 G C 1.267 176.226 174.900 0.098 0.000 1.183 52 G CA 0.665 45.721 45.100 -0.073 0.000 0.776 52 G HN 0.204 nan 8.290 nan 0.000 0.552 53 Y N -0.335 120.113 120.300 0.247 0.000 2.224 53 Y HA -0.027 4.522 4.550 -0.001 0.000 0.289 53 Y C 2.378 178.508 175.900 0.382 0.000 1.146 53 Y CA 1.217 59.511 58.100 0.324 0.000 1.182 53 Y CB -0.543 38.122 38.460 0.343 0.000 0.983 53 Y HN 0.249 nan 8.280 nan 0.000 0.524 54 F N -0.870 119.244 119.950 0.273 0.000 2.069 54 F HA -0.322 4.204 4.527 -0.001 0.000 0.298 54 F C 2.001 177.844 175.800 0.071 0.000 1.113 54 F CA 1.701 59.773 58.000 0.120 0.000 1.214 54 F CB -0.821 38.146 39.000 -0.054 0.000 0.978 54 F HN 0.033 nan 8.300 nan 0.000 0.474 55 Y N 0.150 120.600 120.300 0.251 0.000 2.242 55 Y HA -0.190 4.359 4.550 -0.001 0.000 0.291 55 Y C 2.315 178.192 175.900 -0.039 0.000 1.137 55 Y CA 1.326 59.459 58.100 0.055 0.000 1.181 55 Y CB -0.300 38.173 38.460 0.021 0.000 0.989 55 Y HN 0.069 nan 8.280 nan 0.000 0.527 56 L N -1.661 119.647 121.223 0.142 0.000 2.012 56 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 56 L C 1.991 178.869 176.870 0.013 0.000 1.073 56 L CA 1.384 56.231 54.840 0.012 0.000 0.748 56 L CB -0.607 41.420 42.059 -0.053 0.000 0.891 56 L HN 0.175 nan 8.230 nan 0.000 0.431 57 F N 0.138 120.177 119.950 0.147 0.000 2.293 57 F HA -0.205 4.322 4.527 -0.001 0.000 0.300 57 F C 2.867 178.720 175.800 0.090 0.000 1.086 57 F CA 1.379 59.506 58.000 0.211 0.000 1.375 57 F CB -0.593 38.456 39.000 0.082 0.000 1.045 57 F HN 0.161 nan 8.300 nan 0.000 0.516 58 S N -1.057 114.642 115.700 -0.001 0.000 2.442 58 S HA -0.195 4.274 4.470 -0.001 0.000 0.236 58 S C 1.992 176.578 174.600 -0.023 0.000 1.007 58 S CA 1.316 59.455 58.200 -0.102 0.000 0.965 58 S CB -1.418 61.649 63.200 -0.222 0.000 0.773 58 S HN 0.513 nan 8.310 nan 0.000 0.504 59 T N -1.509 113.002 114.554 -0.073 0.000 3.035 59 T HA 0.096 4.446 4.350 -0.001 0.000 0.268 59 T C 1.030 175.561 174.700 -0.281 0.000 1.109 59 T CA 0.322 62.291 62.100 -0.219 0.000 1.119 59 T CB -0.896 67.745 68.868 -0.379 0.000 0.900 59 T HN 0.411 nan 8.240 nan 0.000 0.503 60 F N 2.112 122.046 119.950 -0.025 0.000 2.816 60 F HA 0.462 4.989 4.527 -0.001 0.000 0.302 60 F C 1.508 177.301 175.800 -0.011 0.000 1.178 60 F CA -0.184 57.810 58.000 -0.009 0.000 1.421 60 F CB -0.072 38.942 39.000 0.023 0.000 1.114 60 F HN 0.433 nan 8.300 nan 0.000 0.573 61 G N -0.834 108.017 108.800 0.085 0.000 2.677 61 G HA2 0.227 4.187 3.960 -0.001 0.000 0.291 61 G HA3 0.227 4.187 3.960 -0.001 0.000 0.291 61 G C -0.340 174.563 174.900 0.004 0.000 1.435 61 G CA -0.588 44.539 45.100 0.045 0.000 0.826 61 G HN -0.109 nan 8.290 nan 0.000 0.491 62 N N -0.296 118.404 118.700 -0.000 0.000 2.159 62 N HA 0.084 4.823 4.740 -0.001 0.000 0.217 62 N C 1.731 177.235 175.510 -0.009 0.000 1.223 62 N CA 0.489 53.534 53.050 -0.009 0.000 0.896 62 N CB 1.431 39.913 38.487 -0.009 0.000 1.064 62 N HN 0.551 nan 8.380 nan 0.000 0.518 63 A N 0.444 123.257 122.820 -0.010 0.000 2.239 63 A HA 0.318 4.637 4.320 -0.001 0.000 0.209 63 A C 1.064 178.639 177.584 -0.015 0.000 1.171 63 A CA 0.406 52.435 52.037 -0.013 0.000 0.768 63 A CB -0.095 18.895 19.000 -0.015 0.000 0.790 63 A HN 0.203 nan 8.150 nan 0.000 0.478 64 A N 0.445 123.255 122.820 -0.016 0.000 2.301 64 A HA 0.561 4.880 4.320 -0.001 0.000 0.312 64 A C 0.647 178.230 177.584 -0.002 0.000 1.182 64 A CA 0.174 52.203 52.037 -0.013 0.000 0.826 64 A CB 0.042 19.028 19.000 -0.023 0.000 1.134 64 A HN 0.613 nan 8.150 nan 0.000 0.501 65 T N 0.632 115.185 114.554 -0.001 0.000 2.898 65 T HA 0.378 4.727 4.350 -0.001 0.000 0.301 65 T C -1.603 173.104 174.700 0.013 0.000 1.049 65 T CA -1.138 60.964 62.100 0.003 0.000 1.095 65 T CB 0.819 69.686 68.868 -0.001 0.000 0.976 65 T HN 0.406 nan 8.240 nan 0.000 0.539 66 P HA 0.058 nan 4.420 nan 0.000 0.223 66 P C 1.430 178.729 177.300 -0.003 0.000 1.151 66 P CA 0.805 63.922 63.100 0.028 0.000 0.787 66 P CB -0.265 31.446 31.700 0.018 0.000 0.788 67 A N 0.356 123.167 122.820 -0.016 0.000 1.898 67 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 67 A C 2.399 179.952 177.584 -0.053 0.000 1.181 67 A CA 1.277 53.290 52.037 -0.040 0.000 0.620 67 A CB -1.274 17.722 19.000 -0.007 0.000 0.819 67 A HN 0.123 nan 8.150 nan 0.000 0.442 68 Q N -0.328 119.460 119.800 -0.021 0.000 2.045 68 Q HA -0.175 4.165 4.340 -0.001 0.000 0.206 68 Q C 2.112 178.115 176.000 0.005 0.000 0.991 68 Q CA 1.781 57.578 55.803 -0.010 0.000 0.851 68 Q CB -0.389 28.352 28.738 0.005 0.000 0.911 68 Q HN 0.688 nan 8.270 nan 0.000 0.418 69 L N 0.076 121.320 121.223 0.035 0.000 2.046 69 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 69 L C 2.569 179.405 176.870 -0.057 0.000 1.077 69 L CA 1.234 56.132 54.840 0.095 0.000 0.747 69 L CB -0.406 41.722 42.059 0.115 0.000 0.896 69 L HN 0.326 nan 8.230 nan 0.000 0.432 70 Q N -0.301 119.431 119.800 -0.113 0.000 2.119 70 Q HA -0.168 4.172 4.340 -0.001 0.000 0.201 70 Q C 2.304 178.041 176.000 -0.439 0.000 0.972 70 Q CA 1.544 57.151 55.803 -0.326 0.000 0.847 70 Q CB -0.012 28.338 28.738 -0.646 0.000 0.903 70 Q HN 0.533 nan 8.270 nan 0.000 0.433 71 A N -0.108 122.540 122.820 -0.286 0.000 1.897 71 A HA -0.043 4.276 4.320 -0.001 0.000 0.215 71 A C 2.197 179.693 177.584 -0.146 0.000 1.181 71 A CA 1.363 53.338 52.037 -0.104 0.000 0.620 71 A CB -1.105 17.874 19.000 -0.035 0.000 0.821 71 A HN 0.539 nan 8.150 nan 0.000 0.443 72 G N -0.299 108.388 108.800 -0.189 0.000 2.440 72 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.218 72 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.218 72 G C 1.722 176.133 174.900 -0.815 0.000 1.154 72 G CA 1.493 46.415 45.100 -0.297 0.000 0.767 72 G HN 0.786 nan 8.290 nan 0.000 0.552 73 A N 0.912 123.046 122.820 -1.142 0.000 1.930 73 A HA 0.376 4.696 4.320 -0.001 0.000 0.217 73 A C 2.768 180.138 177.584 -0.356 0.000 1.175 73 A CA 2.039 53.473 52.037 -1.005 0.000 0.627 73 A CB -0.604 17.969 19.000 -0.711 0.000 0.815 73 A HN 0.723 nan 8.150 nan 0.000 0.443 74 A N -0.050 122.666 122.820 -0.174 0.000 1.897 74 A HA 0.238 4.558 4.320 -0.001 0.000 0.215 74 A C 2.496 180.112 177.584 0.052 0.000 1.181 74 A CA 1.808 53.866 52.037 0.035 0.000 0.620 74 A CB -1.031 18.119 19.000 0.251 0.000 0.821 74 A HN 0.998 nan 8.150 nan 0.000 0.443 75 A N 0.350 123.190 122.820 0.033 0.000 1.873 75 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 75 A C 2.115 179.875 177.584 0.293 0.000 1.193 75 A CA 1.817 53.968 52.037 0.189 0.000 0.629 75 A CB -0.785 18.240 19.000 0.042 0.000 0.826 75 A HN 0.503 nan 8.150 nan 0.000 0.447 76 I N -0.886 119.768 120.570 0.140 0.000 2.163 76 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 76 I C 2.594 178.729 176.117 0.029 0.000 1.085 76 I CA 1.984 63.327 61.300 0.071 0.000 1.347 76 I CB -0.278 37.687 38.000 -0.058 0.000 1.044 76 I HN 0.434 nan 8.210 nan 0.000 0.408 77 E N 1.215 121.430 120.200 0.024 0.000 2.107 77 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 77 E C 2.016 178.672 176.600 0.093 0.000 0.982 77 E CA 1.231 57.673 56.400 0.070 0.000 0.809 77 E CB -0.165 29.570 29.700 0.059 0.000 0.756 77 E HN 0.450 nan 8.360 nan 0.000 0.459 78 I N 0.061 120.682 120.570 0.086 0.000 2.252 78 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 78 I C 2.172 178.311 176.117 0.037 0.000 1.102 78 I CA 0.517 61.860 61.300 0.071 0.000 1.385 78 I CB -0.224 37.842 38.000 0.111 0.000 1.064 78 I HN 0.216 nan 8.210 nan 0.000 0.414 79 L N 0.546 121.758 121.223 -0.018 0.000 2.017 79 L HA -0.283 4.056 4.340 -0.001 0.000 0.208 79 L C 2.618 179.475 176.870 -0.022 0.000 1.073 79 L CA 2.130 56.858 54.840 -0.185 0.000 0.745 79 L CB -0.956 40.727 42.059 -0.626 0.000 0.894 79 L HN 0.266 nan 8.230 nan 0.000 0.432 80 H N -0.990 118.024 119.070 -0.093 0.000 2.289 80 H HA -0.161 4.394 4.556 -0.001 0.000 0.296 80 H C 2.061 177.370 175.328 -0.031 0.000 1.091 80 H CA 2.517 58.528 56.048 -0.063 0.000 1.274 80 H CB -0.519 29.201 29.762 -0.069 0.000 1.364 80 H HN 0.205 nan 8.280 nan 0.000 0.490 81 V N 0.158 119.997 119.914 -0.125 0.000 2.358 81 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 81 V C 2.785 178.784 176.094 -0.158 0.000 1.047 81 V CA 1.704 63.893 62.300 -0.185 0.000 1.035 81 V CB -1.259 30.511 31.823 -0.088 0.000 0.658 81 V HN 0.726 nan 8.190 nan 0.000 0.452 82 G N 0.468 109.186 108.800 -0.137 0.000 2.469 82 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.219 82 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.219 82 G C 1.800 176.572 174.900 -0.212 0.000 1.150 82 G CA 1.931 46.870 45.100 -0.268 0.000 0.763 82 G HN 0.585 nan 8.290 nan 0.000 0.561 83 T N -0.557 113.976 114.554 -0.035 0.000 2.904 83 T HA 0.105 4.454 4.350 -0.001 0.000 0.267 83 T C 2.433 177.126 174.700 -0.012 0.000 1.059 83 T CA 0.888 63.003 62.100 0.024 0.000 1.137 83 T CB -0.246 68.655 68.868 0.055 0.000 0.879 83 T HN 0.209 nan 8.240 nan 0.000 0.467 84 L N 0.278 121.436 121.223 -0.108 0.000 2.046 84 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 84 L C 2.810 179.666 176.870 -0.024 0.000 1.077 84 L CA 1.392 56.177 54.840 -0.092 0.000 0.747 84 L CB -0.685 41.259 42.059 -0.192 0.000 0.896 84 L HN 0.254 nan 8.230 nan 0.000 0.432 85 I N -0.758 119.787 120.570 -0.042 0.000 2.163 85 I HA -0.353 3.816 4.170 -0.001 0.000 0.243 85 I C 2.515 178.709 176.117 0.128 0.000 1.085 85 I CA 1.604 62.912 61.300 0.014 0.000 1.347 85 I CB -0.545 37.436 38.000 -0.032 0.000 1.044 85 I HN 0.325 nan 8.210 nan 0.000 0.408 86 H N 0.137 119.197 119.070 -0.017 0.000 2.357 86 H HA -0.156 4.400 4.556 -0.001 0.000 0.301 86 H C 1.817 177.150 175.328 0.008 0.000 1.082 86 H CA 0.920 56.971 56.048 0.006 0.000 1.342 86 H CB 0.081 29.876 29.762 0.056 0.000 1.389 86 H HN 0.315 nan 8.280 nan 0.000 0.511 87 D N 0.627 121.108 120.400 0.135 0.000 2.123 87 D HA -0.141 4.498 4.640 -0.001 0.000 0.196 87 D C 1.656 177.990 176.300 0.056 0.000 0.992 87 D CA 1.105 55.151 54.000 0.076 0.000 0.833 87 D CB -0.325 40.508 40.800 0.056 0.000 0.954 87 D HN 0.394 nan 8.370 nan 0.000 0.455 88 D N -0.118 120.314 120.400 0.054 0.000 2.178 88 D HA -0.071 4.569 4.640 -0.001 0.000 0.202 88 D C 2.301 178.620 176.300 0.032 0.000 0.974 88 D CA 0.221 54.245 54.000 0.041 0.000 0.841 88 D CB -0.130 40.693 40.800 0.037 0.000 0.953 88 D HN 0.073 nan 8.370 nan 0.000 0.478 89 V N 1.298 121.231 119.914 0.032 0.000 2.295 89 V HA -0.218 3.901 4.120 -0.001 0.000 0.246 89 V C 2.511 178.602 176.094 -0.006 0.000 1.049 89 V CA 1.171 63.474 62.300 0.004 0.000 1.024 89 V CB -0.305 31.503 31.823 -0.025 0.000 0.648 89 V HN 0.191 nan 8.190 nan 0.000 0.447 90 I N 0.002 120.571 120.570 -0.001 0.000 2.394 90 I HA -0.188 3.982 4.170 -0.001 0.000 0.251 90 I C 1.799 177.919 176.117 0.005 0.000 1.136 90 I CA 1.365 62.661 61.300 -0.006 0.000 1.425 90 I CB -0.286 37.714 38.000 -0.001 0.000 1.079 90 I HN 0.334 nan 8.210 nan 0.000 0.425 91 D N -0.020 120.390 120.400 0.017 0.000 2.350 91 D HA -0.067 4.573 4.640 -0.001 0.000 0.213 91 D C 0.411 176.721 176.300 0.017 0.000 1.031 91 D CA 0.460 54.473 54.000 0.022 0.000 0.861 91 D CB -0.233 40.589 40.800 0.037 0.000 0.926 91 D HN 0.149 nan 8.370 nan 0.000 0.520 92 D N 0.633 121.040 120.400 0.012 0.000 2.692 92 D HA -0.172 4.468 4.640 -0.001 0.000 0.233 92 D C -0.876 175.432 176.300 0.014 0.000 1.172 92 D CA 0.246 54.252 54.000 0.010 0.000 0.636 92 D CB -0.916 39.887 40.800 0.004 0.000 1.028 92 D HN -0.069 nan 8.370 nan 0.000 0.419 93 S N 0.897 116.610 115.700 0.022 0.000 2.549 93 S HA 0.230 4.699 4.470 -0.001 0.000 0.279 93 S C -1.034 173.577 174.600 0.020 0.000 1.321 93 S CA -0.766 57.449 58.200 0.025 0.000 1.054 93 S CB 1.489 64.712 63.200 0.039 0.000 0.899 93 S HN 0.267 nan 8.310 nan 0.000 0.497 94 P HA 0.046 nan 4.420 nan 0.000 0.224 94 P C 0.503 177.809 177.300 0.011 0.000 1.157 94 P CA 0.832 63.938 63.100 0.009 0.000 0.799 94 P CB 0.232 31.935 31.700 0.006 0.000 0.809 95 T N -1.070 113.495 114.554 0.019 0.000 2.894 95 T HA 0.619 4.969 4.350 -0.001 0.000 0.309 95 T C -1.839 172.877 174.700 0.027 0.000 1.208 95 T CA -0.664 61.447 62.100 0.019 0.000 1.016 95 T CB 1.752 70.630 68.868 0.017 0.000 1.192 95 T HN -0.092 nan 8.240 nan 0.000 0.491 96 R N 2.212 122.725 120.500 0.021 0.000 2.522 96 R HA 0.630 4.969 4.340 -0.001 0.000 0.283 96 R C -0.320 175.988 176.300 0.013 0.000 1.074 96 R CA -0.362 55.752 56.100 0.025 0.000 0.925 96 R CB 0.460 30.772 30.300 0.020 0.000 1.205 96 R HN 0.821 nan 8.270 nan 0.000 0.436 97 R N 3.390 123.896 120.500 0.011 0.000 3.525 97 R HA -0.208 4.132 4.340 -0.001 0.000 0.276 97 R C 0.720 177.015 176.300 -0.008 0.000 1.116 97 R CA 1.114 57.213 56.100 -0.003 0.000 0.745 97 R CB -1.809 28.496 30.300 0.009 0.000 1.185 97 R HN 1.287 nan 8.270 nan 0.000 0.454 98 G N -1.563 107.231 108.800 -0.009 0.000 2.196 98 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.268 98 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.268 98 G C 0.272 175.174 174.900 0.004 0.000 0.975 98 G CA 0.328 45.425 45.100 -0.004 0.000 0.648 98 G HN 0.305 nan 8.290 nan 0.000 0.538 99 V N 0.436 120.353 119.914 0.005 0.000 2.539 99 V HA 0.527 4.646 4.120 -0.001 0.000 0.292 99 V C 1.111 177.211 176.094 0.011 0.000 1.045 99 V CA -0.924 61.381 62.300 0.009 0.000 0.945 99 V CB 1.644 33.471 31.823 0.005 0.000 0.993 99 V HN 0.425 nan 8.190 nan 0.000 0.464 100 R N 2.105 122.612 120.500 0.010 0.000 2.537 100 R HA 0.245 4.584 4.340 -0.001 0.000 0.280 100 R C 0.476 176.784 176.300 0.013 0.000 1.058 100 R CA -0.037 56.065 56.100 0.003 0.000 1.057 100 R CB 0.575 30.866 30.300 -0.014 0.000 0.973 100 R HN 0.976 nan 8.270 nan 0.000 0.438 101 T N 1.169 115.731 114.554 0.014 0.000 2.860 101 T HA 0.110 4.459 4.350 -0.001 0.000 0.299 101 T C 1.808 176.535 174.700 0.046 0.000 1.045 101 T CA -0.628 61.489 62.100 0.028 0.000 1.071 101 T CB 0.610 69.494 68.868 0.026 0.000 0.985 101 T HN 0.543 nan 8.240 nan 0.000 0.537 102 I N 1.459 122.076 120.570 0.079 0.000 2.208 102 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 102 I C 2.991 179.184 176.117 0.128 0.000 1.097 102 I CA 1.619 63.009 61.300 0.150 0.000 1.363 102 I CB -0.461 37.623 38.000 0.139 0.000 1.051 102 I HN 0.776 nan 8.210 nan 0.000 0.413 103 Q N 0.605 120.448 119.800 0.071 0.000 2.364 103 Q HA -0.170 4.169 4.340 -0.001 0.000 0.207 103 Q C 1.952 177.961 176.000 0.016 0.000 0.970 103 Q CA 1.215 57.048 55.803 0.050 0.000 0.888 103 Q CB -0.198 28.556 28.738 0.026 0.000 0.951 103 Q HN 0.457 nan 8.270 nan 0.000 0.469 104 M N 0.894 120.489 119.600 -0.009 0.000 2.098 104 M HA -0.037 4.443 4.480 -0.001 0.000 0.262 104 M C 1.886 178.123 176.300 -0.106 0.000 1.072 104 M CA 1.923 57.196 55.300 -0.044 0.000 1.133 104 M CB -1.048 31.528 32.600 -0.040 0.000 1.344 104 M HN 0.202 nan 8.290 nan 0.000 0.414 105 T N -1.202 113.230 114.554 -0.204 0.000 3.014 105 T HA -0.046 4.303 4.350 -0.001 0.000 0.263 105 T C 1.030 175.401 174.700 -0.549 0.000 1.078 105 T CA 0.971 62.793 62.100 -0.464 0.000 1.135 105 T CB -0.099 68.310 68.868 -0.766 0.000 0.895 105 T HN 0.275 nan 8.240 nan 0.000 0.480 106 Y N 0.701 121.008 120.300 0.013 0.000 2.527 106 Y HA 0.501 5.050 4.550 -0.001 0.000 0.247 106 Y C 1.301 177.210 175.900 0.015 0.000 1.138 106 Y CA -0.533 57.576 58.100 0.015 0.000 1.228 106 Y CB 0.471 38.942 38.460 0.019 0.000 1.252 106 Y HN 0.321 nan 8.280 nan 0.000 0.531 107 G N 0.644 109.511 108.800 0.112 0.000 2.690 107 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.686 107 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.686 107 G C 0.185 175.119 174.900 0.056 0.000 1.277 107 G CA -0.320 44.821 45.100 0.068 0.000 0.799 107 G HN 0.186 nan 8.290 nan 0.000 0.613 108 Q N 0.023 119.833 119.800 0.017 0.000 2.084 108 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 108 Q C 2.893 178.863 176.000 -0.050 0.000 0.978 108 Q CA 1.717 57.510 55.803 -0.017 0.000 0.844 108 Q CB 0.057 28.773 28.738 -0.037 0.000 0.898 108 Q HN 0.641 nan 8.270 nan 0.000 0.426 109 R N 0.510 120.984 120.500 -0.045 0.000 2.083 109 R HA -0.105 4.235 4.340 -0.001 0.000 0.237 109 R C 2.017 178.295 176.300 -0.037 0.000 1.137 109 R CA 1.348 57.384 56.100 -0.106 0.000 0.951 109 R CB -0.228 30.069 30.300 -0.005 0.000 0.851 109 R HN 0.284 nan 8.270 nan 0.000 0.434 110 N N 0.512 119.266 118.700 0.089 0.000 2.166 110 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 110 N C 1.626 177.199 175.510 0.104 0.000 1.019 110 N CA 1.401 54.535 53.050 0.139 0.000 0.856 110 N CB -0.227 38.327 38.487 0.111 0.000 0.993 110 N HN 0.233 nan 8.380 nan 0.000 0.426 111 A N 1.144 124.007 122.820 0.072 0.000 1.877 111 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 111 A C 2.343 179.972 177.584 0.075 0.000 1.186 111 A CA 0.885 52.966 52.037 0.073 0.000 0.620 111 A CB -0.627 18.408 19.000 0.058 0.000 0.822 111 A HN 0.194 nan 8.150 nan 0.000 0.443 112 I N -1.917 118.636 120.570 -0.029 0.000 2.226 112 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 112 I C 2.345 178.514 176.117 0.086 0.000 1.100 112 I CA 1.479 62.723 61.300 -0.094 0.000 1.374 112 I CB -0.406 37.386 38.000 -0.348 0.000 1.057 112 I HN 0.439 nan 8.210 nan 0.000 0.413 113 Y N 0.321 120.668 120.300 0.079 0.000 2.352 113 Y HA -0.209 4.340 4.550 -0.001 0.000 0.292 113 Y C 2.605 178.543 175.900 0.063 0.000 1.136 113 Y CA 0.467 58.611 58.100 0.074 0.000 1.227 113 Y CB -0.270 38.211 38.460 0.034 0.000 0.991 113 Y HN 0.161 nan 8.280 nan 0.000 0.545 114 A N 0.306 123.235 122.820 0.181 0.000 1.902 114 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 114 A C 2.503 180.093 177.584 0.010 0.000 1.181 114 A CA 1.686 53.780 52.037 0.094 0.000 0.623 114 A CB -1.454 17.575 19.000 0.049 0.000 0.818 114 A HN 0.464 nan 8.150 nan 0.000 0.443 115 G N -0.140 108.615 108.800 -0.075 0.000 2.440 115 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 115 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 115 G C 1.145 175.490 174.900 -0.925 0.000 1.154 115 G CA 1.310 46.059 45.100 -0.586 0.000 0.767 115 G HN 0.454 nan 8.290 nan 0.000 0.552 116 D N -0.143 120.055 120.400 -0.336 0.000 2.117 116 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 116 D C 1.948 178.212 176.300 -0.061 0.000 0.987 116 D CA 0.484 54.399 54.000 -0.142 0.000 0.829 116 D CB -0.398 40.561 40.800 0.265 0.000 0.961 116 D HN 0.312 nan 8.370 nan 0.000 0.460 117 F N 1.018 120.908 119.950 -0.100 0.000 2.171 117 F HA -0.168 4.358 4.527 -0.001 0.000 0.300 117 F C 2.114 177.876 175.800 -0.065 0.000 1.090 117 F CA 1.079 59.055 58.000 -0.041 0.000 1.293 117 F CB -0.084 38.902 39.000 -0.023 0.000 1.013 117 F HN -0.177 nan 8.300 nan 0.000 0.486 118 M N -0.563 118.936 119.600 -0.170 0.000 2.213 118 M HA -0.177 4.303 4.480 -0.001 0.000 0.263 118 M C 2.068 178.313 176.300 -0.091 0.000 1.062 118 M CA 1.273 56.448 55.300 -0.208 0.000 1.105 118 M CB -1.455 31.026 32.600 -0.198 0.000 1.385 118 M HN 0.167 nan 8.290 nan 0.000 0.417 119 F N 0.792 120.726 119.950 -0.027 0.000 2.171 119 F HA -0.153 4.373 4.527 -0.001 0.000 0.300 119 F C 2.869 178.722 175.800 0.089 0.000 1.090 119 F CA 1.691 59.727 58.000 0.060 0.000 1.293 119 F CB -2.174 36.849 39.000 0.039 0.000 1.013 119 F HN 0.304 nan 8.300 nan 0.000 0.486 120 T N -2.006 112.607 114.554 0.100 0.000 2.777 120 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 120 T C 2.042 176.698 174.700 -0.073 0.000 1.040 120 T CA 1.501 63.605 62.100 0.007 0.000 1.141 120 T CB -1.073 67.742 68.868 -0.089 0.000 0.868 120 T HN 0.085 nan 8.240 nan 0.000 0.444 121 V N 0.885 120.656 119.914 -0.238 0.000 2.343 121 V HA -0.124 3.995 4.120 -0.001 0.000 0.247 121 V C 2.273 178.368 176.094 0.002 0.000 1.051 121 V CA 2.024 64.215 62.300 -0.183 0.000 1.036 121 V CB -1.152 30.524 31.823 -0.245 0.000 0.654 121 V HN 0.649 nan 8.190 nan 0.000 0.451 122 Y N -0.015 120.274 120.300 -0.017 0.000 2.081 122 Y HA -0.350 4.199 4.550 -0.001 0.000 0.280 122 Y C 2.320 178.259 175.900 0.066 0.000 1.163 122 Y CA 2.361 60.488 58.100 0.045 0.000 1.135 122 Y CB -0.384 38.153 38.460 0.129 0.000 0.970 122 Y HN 0.226 nan 8.280 nan 0.000 0.498 123 F N 1.307 121.065 119.950 -0.320 0.000 2.234 123 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 123 F C 2.079 177.694 175.800 -0.308 0.000 1.087 123 F CA 1.793 59.519 58.000 -0.457 0.000 1.340 123 F CB -0.856 38.020 39.000 -0.207 0.000 1.031 123 F HN 0.252 nan 8.300 nan 0.000 0.500 124 D N -0.631 119.668 120.400 -0.168 0.000 2.104 124 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 124 D C 2.091 178.251 176.300 -0.233 0.000 0.994 124 D CA 1.432 55.311 54.000 -0.202 0.000 0.830 124 D CB -0.027 40.704 40.800 -0.115 0.000 0.959 124 D HN 0.172 nan 8.370 nan 0.000 0.452 125 Q N -0.021 119.664 119.800 -0.191 0.000 2.079 125 Q HA -0.078 4.262 4.340 -0.001 0.000 0.200 125 Q C 2.556 178.392 176.000 -0.273 0.000 0.974 125 Q CA 0.587 56.301 55.803 -0.147 0.000 0.840 125 Q CB -0.609 28.101 28.738 -0.046 0.000 0.898 125 Q HN 0.300 nan 8.270 nan 0.000 0.430 126 V N 1.523 121.146 119.914 -0.485 0.000 2.282 126 V HA -0.271 3.848 4.120 -0.001 0.000 0.249 126 V C 2.463 178.281 176.094 -0.460 0.000 1.057 126 V CA 1.563 63.490 62.300 -0.622 0.000 1.032 126 V CB -0.649 30.625 31.823 -0.916 0.000 0.645 126 V HN 0.308 nan 8.190 nan 0.000 0.447 127 L N -0.412 120.498 121.223 -0.521 0.000 2.083 127 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 127 L C 2.582 179.316 176.870 -0.227 0.000 1.083 127 L CA 2.017 56.619 54.840 -0.397 0.000 0.752 127 L CB -0.535 41.271 42.059 -0.422 0.000 0.899 127 L HN 0.358 nan 8.230 nan 0.000 0.433 128 K N 0.091 120.379 120.400 -0.187 0.000 2.209 128 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 128 K C 2.175 178.726 176.600 -0.082 0.000 1.048 128 K CA 1.572 57.798 56.287 -0.101 0.000 0.940 128 K CB 0.012 32.481 32.500 -0.052 0.000 0.729 128 K HN 0.315 nan 8.250 nan 0.000 0.451 129 S N -1.518 114.118 115.700 -0.106 0.000 2.489 129 S HA -0.008 4.461 4.470 -0.001 0.000 0.228 129 S C 0.625 175.203 174.600 -0.038 0.000 0.995 129 S CA 0.617 58.782 58.200 -0.059 0.000 0.934 129 S CB 0.129 63.297 63.200 -0.052 0.000 0.771 129 S HN 0.249 nan 8.310 nan 0.000 0.522 130 T N -0.044 114.472 114.554 -0.063 0.000 2.893 130 T HA 0.416 4.765 4.350 -0.001 0.000 0.337 130 T C -0.053 174.613 174.700 -0.058 0.000 1.587 130 T CA 0.074 62.150 62.100 -0.041 0.000 1.066 130 T CB 1.319 70.180 68.868 -0.012 0.000 1.414 130 T HN 0.229 nan 8.240 nan 0.000 0.488 131 T N -0.643 113.887 114.554 -0.039 0.000 3.085 131 T HA 0.284 4.634 4.350 -0.001 0.000 0.264 131 T C 0.191 174.878 174.700 -0.022 0.000 1.019 131 T CA -0.198 61.879 62.100 -0.038 0.000 0.910 131 T CB 0.065 68.913 68.868 -0.032 0.000 1.059 131 T HN 0.479 nan 8.240 nan 0.000 0.542 132 D N 2.103 122.496 120.400 -0.012 0.000 2.338 132 D HA 0.149 4.788 4.640 -0.001 0.000 0.255 132 D C 1.260 177.571 176.300 0.019 0.000 1.237 132 D CA -0.377 53.625 54.000 0.004 0.000 0.883 132 D CB 1.136 41.940 40.800 0.007 0.000 1.087 132 D HN 0.297 nan 8.370 nan 0.000 0.485 133 R N 2.492 123.004 120.500 0.019 0.000 2.096 133 R HA -0.171 4.169 4.340 -0.001 0.000 0.235 133 R C 1.798 178.130 176.300 0.053 0.000 1.127 133 R CA 1.896 58.014 56.100 0.030 0.000 0.968 133 R CB 0.018 30.331 30.300 0.023 0.000 0.861 133 R HN 0.464 nan 8.270 nan 0.000 0.440 134 S N 0.517 116.250 115.700 0.055 0.000 2.402 134 S HA -0.098 4.372 4.470 -0.001 0.000 0.229 134 S C 2.031 176.701 174.600 0.117 0.000 1.021 134 S CA 0.978 59.223 58.200 0.076 0.000 0.974 134 S CB -0.360 62.884 63.200 0.073 0.000 0.800 134 S HN 0.351 nan 8.310 nan 0.000 0.484 135 L N 0.479 121.773 121.223 0.117 0.000 2.179 135 L HA 0.112 4.452 4.340 -0.001 0.000 0.208 135 L C 2.427 179.424 176.870 0.213 0.000 1.096 135 L CA 0.830 55.770 54.840 0.167 0.000 0.779 135 L CB -0.546 41.580 42.059 0.112 0.000 0.922 135 L HN 0.311 nan 8.230 nan 0.000 0.443 136 I N -0.422 120.237 120.570 0.148 0.000 2.233 136 I HA -0.271 3.898 4.170 -0.001 0.000 0.243 136 I C 2.634 178.882 176.117 0.218 0.000 1.093 136 I CA 0.938 62.334 61.300 0.159 0.000 1.380 136 I CB -0.178 37.861 38.000 0.065 0.000 1.067 136 I HN 0.238 nan 8.210 nan 0.000 0.413 137 Q N 1.408 121.300 119.800 0.152 0.000 2.170 137 Q HA -0.249 4.090 4.340 -0.001 0.000 0.203 137 Q C 1.784 177.853 176.000 0.115 0.000 0.976 137 Q CA 2.051 57.924 55.803 0.117 0.000 0.858 137 Q CB -0.386 28.393 28.738 0.069 0.000 0.907 137 Q HN 0.461 nan 8.270 nan 0.000 0.433 138 N N -1.323 117.457 118.700 0.133 0.000 2.106 138 N HA -0.185 4.554 4.740 -0.001 0.000 0.188 138 N C 1.714 177.284 175.510 0.099 0.000 1.029 138 N CA 1.348 54.450 53.050 0.087 0.000 0.848 138 N CB -0.121 38.449 38.487 0.138 0.000 1.007 138 N HN 0.356 nan 8.380 nan 0.000 0.423 139 H N 0.128 119.285 119.070 0.146 0.000 2.319 139 H HA -0.102 4.454 4.556 -0.001 0.000 0.297 139 H C 2.115 177.562 175.328 0.199 0.000 1.097 139 H CA 1.713 57.880 56.048 0.197 0.000 1.285 139 H CB -0.217 29.667 29.762 0.203 0.000 1.368 139 H HN 0.323 nan 8.280 nan 0.000 0.495 140 I N 0.679 121.423 120.570 0.289 0.000 2.226 140 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 140 I C 2.067 178.251 176.117 0.112 0.000 1.100 140 I CA 1.188 62.587 61.300 0.166 0.000 1.374 140 I CB -0.150 37.899 38.000 0.082 0.000 1.057 140 I HN 0.110 nan 8.210 nan 0.000 0.413 141 D N 1.021 121.467 120.400 0.076 0.000 2.144 141 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 141 D C 2.232 178.577 176.300 0.076 0.000 0.984 141 D CA 1.527 55.551 54.000 0.039 0.000 0.834 141 D CB -0.184 40.612 40.800 -0.008 0.000 0.955 141 D HN 0.361 nan 8.370 nan 0.000 0.465 142 A N 0.782 123.638 122.820 0.060 0.000 1.898 142 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 142 A C 2.180 179.788 177.584 0.039 0.000 1.181 142 A CA 1.405 53.461 52.037 0.031 0.000 0.620 142 A CB -0.598 18.401 19.000 -0.002 0.000 0.819 142 A HN 0.214 nan 8.150 nan 0.000 0.442 143 M N -1.449 118.193 119.600 0.069 0.000 2.159 143 M HA -0.208 4.271 4.480 -0.001 0.000 0.263 143 M C 2.112 178.399 176.300 -0.022 0.000 1.063 143 M CA 2.405 57.700 55.300 -0.008 0.000 1.110 143 M CB -0.314 32.297 32.600 0.018 0.000 1.374 143 M HN 0.708 nan 8.290 nan 0.000 0.411 144 H N 0.163 119.200 119.070 -0.055 0.000 2.321 144 H HA -0.082 4.473 4.556 -0.001 0.000 0.300 144 H C 1.990 177.293 175.328 -0.041 0.000 1.087 144 H CA 2.234 58.249 56.048 -0.055 0.000 1.319 144 H CB 0.046 29.785 29.762 -0.037 0.000 1.379 144 H HN 0.326 nan 8.280 nan 0.000 0.501 145 R N -0.204 120.342 120.500 0.078 0.000 2.096 145 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 145 R C 2.438 178.715 176.300 -0.039 0.000 1.127 145 R CA 1.576 57.690 56.100 0.023 0.000 0.968 145 R CB -0.255 30.071 30.300 0.043 0.000 0.861 145 R HN 0.407 nan 8.270 nan 0.000 0.440 146 I N 0.827 121.368 120.570 -0.050 0.000 2.179 146 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 146 I C 2.277 178.341 176.117 -0.088 0.000 1.088 146 I CA 1.344 62.610 61.300 -0.056 0.000 1.357 146 I CB -0.231 37.735 38.000 -0.057 0.000 1.051 146 I HN 0.137 nan 8.210 nan 0.000 0.409 147 L N -0.134 121.003 121.223 -0.142 0.000 2.093 147 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 147 L C 2.709 179.459 176.870 -0.201 0.000 1.085 147 L CA 1.052 55.791 54.840 -0.169 0.000 0.755 147 L CB -0.664 41.270 42.059 -0.207 0.000 0.904 147 L HN 0.342 nan 8.230 nan 0.000 0.435 148 Q N -0.037 119.618 119.800 -0.243 0.000 2.124 148 Q HA -0.134 4.205 4.340 -0.001 0.000 0.202 148 Q C 2.258 178.219 176.000 -0.064 0.000 0.977 148 Q CA 1.618 57.290 55.803 -0.218 0.000 0.850 148 Q CB -0.579 28.104 28.738 -0.092 0.000 0.901 148 Q HN 0.567 nan 8.270 nan 0.000 0.429 149 G N 0.836 109.628 108.800 -0.013 0.000 2.446 149 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.217 149 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.217 149 G C 1.447 176.334 174.900 -0.021 0.000 1.168 149 G CA 1.079 46.188 45.100 0.016 0.000 0.771 149 G HN 0.321 nan 8.290 nan 0.000 0.551 150 E N 0.188 120.353 120.200 -0.059 0.000 2.072 150 E HA 0.006 4.355 4.350 -0.001 0.000 0.191 150 E C 2.654 179.199 176.600 -0.092 0.000 0.985 150 E CA 0.559 56.923 56.400 -0.060 0.000 0.801 150 E CB -0.301 29.369 29.700 -0.049 0.000 0.750 150 E HN 0.463 nan 8.360 nan 0.000 0.452 151 L N -0.733 120.389 121.223 -0.169 0.000 2.093 151 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 151 L C 2.172 178.908 176.870 -0.222 0.000 1.085 151 L CA 1.488 56.190 54.840 -0.230 0.000 0.755 151 L CB -0.562 41.297 42.059 -0.334 0.000 0.904 151 L HN 0.290 nan 8.230 nan 0.000 0.435 152 H N -1.001 118.036 119.070 -0.055 0.000 2.428 152 H HA -0.170 4.385 4.556 -0.001 0.000 0.296 152 H C 2.336 177.634 175.328 -0.050 0.000 1.062 152 H CA 1.109 57.129 56.048 -0.047 0.000 1.350 152 H CB 0.144 29.878 29.762 -0.047 0.000 1.403 152 H HN 0.337 nan 8.280 nan 0.000 0.533 153 Q N 0.644 120.464 119.800 0.034 0.000 2.124 153 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 153 Q C 2.287 178.260 176.000 -0.045 0.000 0.977 153 Q CA 1.526 57.320 55.803 -0.016 0.000 0.850 153 Q CB -0.017 28.699 28.738 -0.036 0.000 0.901 153 Q HN 0.505 nan 8.270 nan 0.000 0.429 154 M N 0.254 119.826 119.600 -0.047 0.000 2.099 154 M HA -0.169 4.311 4.480 -0.001 0.000 0.262 154 M C 0.858 177.138 176.300 -0.033 0.000 1.067 154 M CA 1.838 57.106 55.300 -0.054 0.000 1.124 154 M CB 0.052 32.620 32.600 -0.053 0.000 1.353 154 M HN 0.120 nan 8.290 nan 0.000 0.410 155 D N 0.545 120.939 120.400 -0.009 0.000 2.265 155 D HA -0.116 4.524 4.640 -0.001 0.000 0.208 155 D C 1.818 178.131 176.300 0.023 0.000 0.977 155 D CA 1.179 55.193 54.000 0.022 0.000 0.871 155 D CB -0.221 40.615 40.800 0.060 0.000 0.925 155 D HN 0.438 nan 8.370 nan 0.000 0.485 156 L N 0.130 121.352 121.223 -0.003 0.000 2.567 156 L HA 0.073 4.413 4.340 -0.001 0.000 0.225 156 L C 0.341 177.156 176.870 -0.091 0.000 1.119 156 L CA -0.121 54.709 54.840 -0.017 0.000 0.871 156 L CB -0.223 41.829 42.059 -0.011 0.000 1.036 156 L HN -0.138 nan 8.230 nan 0.000 0.459 157 N N 0.179 118.790 118.700 -0.148 0.000 2.356 157 N HA -0.105 4.634 4.740 -0.001 0.000 0.252 157 N C -0.239 175.140 175.510 -0.219 0.000 1.241 157 N CA 0.278 53.108 53.050 -0.366 0.000 0.861 157 N CB 0.081 38.331 38.487 -0.394 0.000 1.075 157 N HN 0.106 nan 8.380 nan 0.000 0.461 158 Y N -2.064 118.097 120.300 -0.232 0.000 4.929 158 Y HA -0.279 4.270 4.550 -0.001 0.000 0.253 158 Y C 0.132 176.149 175.900 0.195 0.000 0.946 158 Y CA 0.263 58.382 58.100 0.032 0.000 1.905 158 Y CB -0.919 37.587 38.460 0.076 0.000 1.400 158 Y HN 0.527 nan 8.280 nan 0.000 0.531 159 R N 2.316 122.943 120.500 0.210 0.000 2.288 159 R HA 0.112 4.452 4.340 -0.001 0.000 0.330 159 R C 0.625 177.097 176.300 0.288 0.000 1.069 159 R CA 0.093 56.318 56.100 0.209 0.000 0.941 159 R CB 0.618 30.985 30.300 0.112 0.000 0.998 159 R HN 0.541 nan 8.270 nan 0.000 0.452 160 E N 1.015 121.356 120.200 0.235 0.000 2.489 160 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 160 E C 0.059 176.691 176.600 0.052 0.000 1.057 160 E CA 0.341 56.824 56.400 0.138 0.000 0.866 160 E CB 0.364 30.118 29.700 0.089 0.000 0.916 160 E HN 0.510 nan 8.360 nan 0.000 0.500 161 D N 0.715 121.150 120.400 0.059 0.000 2.463 161 D HA 0.005 4.644 4.640 -0.001 0.000 0.224 161 D C 0.487 176.805 176.300 0.030 0.000 1.174 161 D CA -0.418 53.596 54.000 0.023 0.000 0.829 161 D CB -0.390 40.418 40.800 0.013 0.000 0.993 161 D HN 0.147 nan 8.370 nan 0.000 0.497 162 I N 2.206 122.809 120.570 0.055 0.000 2.683 162 I HA 0.013 4.183 4.170 -0.001 0.000 0.286 162 I C 0.247 176.381 176.117 0.028 0.000 1.175 162 I CA 0.204 61.537 61.300 0.056 0.000 1.429 162 I CB 0.583 38.639 38.000 0.092 0.000 1.371 162 I HN 0.051 nan 8.210 nan 0.000 0.569 163 T N 4.285 118.856 114.554 0.030 0.000 2.927 163 T HA 0.209 4.559 4.350 -0.001 0.000 0.281 163 T C 0.793 175.517 174.700 0.041 0.000 0.998 163 T CA -0.867 61.243 62.100 0.017 0.000 1.019 163 T CB 1.698 70.573 68.868 0.011 0.000 1.061 163 T HN 0.639 nan 8.240 nan 0.000 0.518 164 L N 0.876 122.114 121.223 0.026 0.000 2.131 164 L HA 0.046 4.385 4.340 -0.001 0.000 0.210 164 L C 2.102 179.034 176.870 0.104 0.000 1.092 164 L CA 2.194 57.069 54.840 0.058 0.000 0.759 164 L CB -1.190 40.887 42.059 0.029 0.000 0.903 164 L HN 0.984 nan 8.230 nan 0.000 0.435 165 D N -0.564 119.871 120.400 0.059 0.000 2.104 165 D HA -0.212 4.427 4.640 -0.001 0.000 0.194 165 D C 2.111 178.433 176.300 0.035 0.000 0.994 165 D CA 1.580 55.606 54.000 0.043 0.000 0.830 165 D CB -0.050 40.760 40.800 0.017 0.000 0.959 165 D HN 0.409 nan 8.370 nan 0.000 0.452 166 A N -0.886 121.956 122.820 0.037 0.000 1.902 166 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 166 A C 2.257 179.866 177.584 0.043 0.000 1.181 166 A CA 1.545 53.593 52.037 0.019 0.000 0.623 166 A CB -1.370 17.643 19.000 0.023 0.000 0.818 166 A HN 0.546 nan 8.150 nan 0.000 0.443 167 Y N 0.647 120.928 120.300 -0.032 0.000 2.128 167 Y HA -0.211 4.338 4.550 -0.001 0.000 0.284 167 Y C 1.970 177.839 175.900 -0.052 0.000 1.154 167 Y CA 2.044 60.120 58.100 -0.038 0.000 1.149 167 Y CB -0.308 38.129 38.460 -0.039 0.000 0.976 167 Y HN 0.224 nan 8.280 nan 0.000 0.505 168 L N 0.102 121.335 121.223 0.017 0.000 2.046 168 L HA -0.265 4.074 4.340 -0.001 0.000 0.208 168 L C 2.148 178.936 176.870 -0.138 0.000 1.077 168 L CA 1.409 56.192 54.840 -0.095 0.000 0.747 168 L CB -0.664 41.413 42.059 0.029 0.000 0.896 168 L HN 0.305 nan 8.230 nan 0.000 0.432 169 N N 0.280 118.926 118.700 -0.089 0.000 2.135 169 N HA -0.168 4.571 4.740 -0.001 0.000 0.186 169 N C 1.796 177.243 175.510 -0.105 0.000 1.027 169 N CA 1.550 54.547 53.050 -0.089 0.000 0.849 169 N CB -0.201 38.234 38.487 -0.086 0.000 1.002 169 N HN 0.455 nan 8.380 nan 0.000 0.425 170 E N 1.358 121.488 120.200 -0.116 0.000 2.358 170 E HA -0.033 4.317 4.350 -0.001 0.000 0.195 170 E C 1.883 178.406 176.600 -0.128 0.000 1.010 170 E CA 0.488 56.840 56.400 -0.079 0.000 0.856 170 E CB -0.501 29.178 29.700 -0.035 0.000 0.795 170 E HN 0.613 nan 8.360 nan 0.000 0.504 171 I N -1.380 119.038 120.570 -0.253 0.000 2.556 171 I HA 0.234 4.404 4.170 -0.001 0.000 0.251 171 I C 2.243 178.257 176.117 -0.172 0.000 1.105 171 I CA 0.850 61.991 61.300 -0.266 0.000 1.436 171 I CB -0.527 37.175 38.000 -0.497 0.000 1.139 171 I HN 0.091 nan 8.210 nan 0.000 0.438 172 A N 1.785 124.496 122.820 -0.182 0.000 2.038 172 A HA -0.247 4.073 4.320 -0.001 0.000 0.224 172 A C 2.268 179.816 177.584 -0.059 0.000 1.190 172 A CA 2.525 54.498 52.037 -0.107 0.000 0.668 172 A CB -1.806 17.141 19.000 -0.087 0.000 0.820 172 A HN 0.670 nan 8.150 nan 0.000 0.474 173 G N -1.400 107.365 108.800 -0.057 0.000 2.417 173 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.212 173 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.212 173 G C 1.598 176.486 174.900 -0.020 0.000 1.187 173 G CA 0.877 45.960 45.100 -0.028 0.000 0.804 173 G HN 0.531 nan 8.290 nan 0.000 0.534 174 K N -0.264 120.118 120.400 -0.031 0.000 2.217 174 K HA -0.012 4.307 4.320 -0.001 0.000 0.202 174 K C 1.941 178.560 176.600 0.032 0.000 1.051 174 K CA 1.551 57.832 56.287 -0.009 0.000 0.952 174 K CB 0.110 32.595 32.500 -0.025 0.000 0.736 174 K HN 0.345 nan 8.250 nan 0.000 0.453 175 T N -1.042 113.535 114.554 0.037 0.000 3.174 175 T HA 0.181 4.531 4.350 -0.001 0.000 0.252 175 T C 1.624 176.441 174.700 0.196 0.000 0.984 175 T CA 0.351 62.532 62.100 0.135 0.000 1.113 175 T CB 0.131 69.088 68.868 0.148 0.000 1.088 175 T HN 0.191 nan 8.240 nan 0.000 0.442 176 A N 1.546 124.419 122.820 0.088 0.000 2.014 176 A HA 0.006 4.325 4.320 -0.001 0.000 0.218 176 A C 2.078 179.735 177.584 0.122 0.000 1.163 176 A CA 1.764 53.854 52.037 0.088 0.000 0.652 176 A CB -0.451 18.526 19.000 -0.037 0.000 0.808 176 A HN 0.418 nan 8.150 nan 0.000 0.449 177 E N 0.355 120.588 120.200 0.055 0.000 2.110 177 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 177 E C 1.751 178.352 176.600 0.002 0.000 0.988 177 E CA 1.089 57.496 56.400 0.011 0.000 0.804 177 E CB -0.383 29.311 29.700 -0.010 0.000 0.745 177 E HN 0.580 nan 8.360 nan 0.000 0.458 178 L N -0.492 120.726 121.223 -0.009 0.000 2.141 178 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 178 L C 1.919 178.683 176.870 -0.175 0.000 1.094 178 L CA 0.714 55.482 54.840 -0.119 0.000 0.763 178 L CB -0.293 41.637 42.059 -0.216 0.000 0.908 178 L HN 0.204 nan 8.230 nan 0.000 0.437 179 F N -0.178 119.687 119.950 -0.141 0.000 2.146 179 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 179 F C 2.625 178.330 175.800 -0.159 0.000 1.096 179 F CA 1.212 59.101 58.000 -0.185 0.000 1.275 179 F CB -0.809 38.024 39.000 -0.279 0.000 1.008 179 F HN 0.023 nan 8.300 nan 0.000 0.480 180 A N 0.052 122.904 122.820 0.053 0.000 1.877 180 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 180 A C 2.122 179.684 177.584 -0.037 0.000 1.186 180 A CA 1.673 53.688 52.037 -0.035 0.000 0.620 180 A CB -1.162 17.802 19.000 -0.060 0.000 0.822 180 A HN 0.351 nan 8.150 nan 0.000 0.443 181 L N 0.127 121.328 121.223 -0.036 0.000 2.012 181 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 181 L C 2.527 179.421 176.870 0.040 0.000 1.073 181 L CA 2.667 57.489 54.840 -0.030 0.000 0.748 181 L CB -0.705 41.301 42.059 -0.088 0.000 0.891 181 L HN 0.306 nan 8.230 nan 0.000 0.431 182 S N -1.395 114.330 115.700 0.042 0.000 2.356 182 S HA -0.214 4.255 4.470 -0.001 0.000 0.223 182 S C 2.034 176.743 174.600 0.182 0.000 1.032 182 S CA 1.486 59.794 58.200 0.180 0.000 1.005 182 S CB -0.796 62.484 63.200 0.133 0.000 0.867 182 S HN 0.649 nan 8.310 nan 0.000 0.449 183 C N 0.136 119.434 119.300 -0.003 0.000 2.453 183 C HA -0.023 4.436 4.460 -0.001 0.000 0.277 183 C C 2.381 177.163 174.990 -0.347 0.000 1.262 183 C CA 0.377 59.185 59.018 -0.350 0.000 1.718 183 C CB -1.324 25.992 27.740 -0.707 0.000 2.031 183 C HN 0.696 nan 8.230 nan 0.000 0.480 184 Y N 1.699 121.827 120.300 -0.287 0.000 2.163 184 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 184 Y C 2.671 178.497 175.900 -0.123 0.000 1.136 184 Y CA 1.729 59.704 58.100 -0.210 0.000 1.147 184 Y CB -0.542 37.826 38.460 -0.154 0.000 0.987 184 Y HN 0.314 nan 8.280 nan 0.000 0.509 185 Q N -0.154 119.639 119.800 -0.011 0.000 2.084 185 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 185 Q C 2.537 178.430 176.000 -0.180 0.000 0.978 185 Q CA 1.403 57.201 55.803 -0.008 0.000 0.844 185 Q CB -1.088 27.813 28.738 0.271 0.000 0.898 185 Q HN 0.655 nan 8.270 nan 0.000 0.426 186 G N 1.117 109.649 108.800 -0.448 0.000 2.491 186 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 186 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 186 G C 1.588 176.234 174.900 -0.423 0.000 1.180 186 G CA 1.593 46.071 45.100 -1.037 0.000 0.774 186 G HN 0.468 nan 8.290 nan 0.000 0.562 187 A N -0.378 122.319 122.820 -0.205 0.000 1.873 187 A HA -0.048 4.271 4.320 -0.001 0.000 0.215 187 A C 2.409 179.887 177.584 -0.177 0.000 1.186 187 A CA 1.944 53.927 52.037 -0.090 0.000 0.616 187 A CB -0.415 18.556 19.000 -0.048 0.000 0.823 187 A HN 0.330 nan 8.150 nan 0.000 0.442 188 Q N -0.259 119.347 119.800 -0.323 0.000 2.050 188 Q HA -0.093 4.246 4.340 -0.001 0.000 0.202 188 Q C 2.166 178.056 176.000 -0.184 0.000 0.980 188 Q CA 1.259 56.869 55.803 -0.322 0.000 0.840 188 Q CB -0.491 27.917 28.738 -0.551 0.000 0.898 188 Q HN 0.710 nan 8.270 nan 0.000 0.424 189 L N -0.079 121.045 121.223 -0.166 0.000 2.261 189 L HA -0.155 4.185 4.340 -0.001 0.000 0.216 189 L C 1.910 178.731 176.870 -0.082 0.000 1.114 189 L CA 0.973 55.757 54.840 -0.093 0.000 0.777 189 L CB -0.313 41.717 42.059 -0.049 0.000 0.910 189 L HN 0.096 nan 8.230 nan 0.000 0.440 190 A N -0.894 121.868 122.820 -0.097 0.000 2.348 190 A HA 0.357 4.677 4.320 -0.001 0.000 0.224 190 A C 1.530 179.094 177.584 -0.033 0.000 1.227 190 A CA 0.499 52.502 52.037 -0.057 0.000 0.885 190 A CB -0.031 18.938 19.000 -0.052 0.000 0.933 190 A HN 0.402 nan 8.150 nan 0.000 0.506 191 G N -0.146 108.625 108.800 -0.048 0.000 2.338 191 G HA2 0.076 4.036 3.960 -0.001 0.000 0.296 191 G HA3 0.076 4.036 3.960 -0.001 0.000 0.296 191 G C 0.486 175.382 174.900 -0.006 0.000 1.040 191 G CA 0.544 45.624 45.100 -0.033 0.000 1.004 191 G HN 1.482 nan 8.290 nan 0.000 0.509 192 A N 0.257 123.081 122.820 0.006 0.000 2.366 192 A HA 0.722 5.042 4.320 -0.001 0.000 0.250 192 A C -1.003 176.598 177.584 0.028 0.000 1.099 192 A CA -0.628 51.443 52.037 0.057 0.000 0.794 192 A CB 0.242 19.315 19.000 0.121 0.000 1.056 192 A HN 0.336 nan 8.150 nan 0.000 0.499 193 P HA 0.089 nan 4.420 nan 0.000 0.272 193 P C 0.580 177.881 177.300 0.002 0.000 1.223 193 P CA -0.324 62.789 63.100 0.022 0.000 0.784 193 P CB 0.437 32.157 31.700 0.033 0.000 0.923 194 Q N 1.582 121.382 119.800 0.000 0.000 2.118 194 Q HA -0.226 4.113 4.340 -0.001 0.000 0.211 194 Q C 2.076 178.071 176.000 -0.007 0.000 0.998 194 Q CA 2.709 58.511 55.803 -0.002 0.000 0.872 194 Q CB -1.230 27.510 28.738 0.002 0.000 0.925 194 Q HN 0.686 nan 8.270 nan 0.000 0.414 195 S N -0.735 114.960 115.700 -0.007 0.000 2.387 195 S HA -0.144 4.325 4.470 -0.001 0.000 0.230 195 S C 2.068 176.647 174.600 -0.035 0.000 1.035 195 S CA 1.712 59.903 58.200 -0.015 0.000 1.014 195 S CB -0.605 62.589 63.200 -0.010 0.000 0.836 195 S HN 0.160 nan 8.310 nan 0.000 0.466 196 V N 2.064 121.946 119.914 -0.053 0.000 2.302 196 V HA -0.057 4.062 4.120 -0.001 0.000 0.243 196 V C 2.590 178.646 176.094 -0.063 0.000 1.036 196 V CA 1.298 63.537 62.300 -0.102 0.000 1.020 196 V CB -0.686 31.038 31.823 -0.166 0.000 0.657 196 V HN 0.422 nan 8.190 nan 0.000 0.453 197 I N 0.867 121.410 120.570 -0.044 0.000 2.145 197 I HA -0.263 3.906 4.170 -0.001 0.000 0.244 197 I C 2.134 178.262 176.117 0.018 0.000 1.075 197 I CA 1.858 63.141 61.300 -0.029 0.000 1.332 197 I CB -1.409 36.579 38.000 -0.020 0.000 1.033 197 I HN 0.359 nan 8.210 nan 0.000 0.410 198 D N 0.295 120.700 120.400 0.007 0.000 2.350 198 D HA -0.107 4.532 4.640 -0.001 0.000 0.216 198 D C 2.240 178.534 176.300 -0.011 0.000 0.968 198 D CA 0.692 54.697 54.000 0.008 0.000 0.894 198 D CB -0.113 40.688 40.800 0.001 0.000 0.909 198 D HN 0.408 nan 8.370 nan 0.000 0.520 199 R N -0.406 120.079 120.500 -0.025 0.000 2.282 199 R HA 0.053 4.392 4.340 -0.001 0.000 0.195 199 R C 2.112 178.373 176.300 -0.065 0.000 0.909 199 R CA 0.634 56.717 56.100 -0.029 0.000 1.039 199 R CB 0.202 30.496 30.300 -0.010 0.000 1.015 199 R HN 0.194 nan 8.270 nan 0.000 0.513 200 T N -0.412 114.065 114.554 -0.129 0.000 2.708 200 T HA -0.213 4.136 4.350 -0.001 0.000 0.266 200 T C 1.959 176.527 174.700 -0.220 0.000 1.037 200 T CA 1.148 63.046 62.100 -0.336 0.000 1.146 200 T CB -0.152 68.471 68.868 -0.408 0.000 0.865 200 T HN 0.172 nan 8.240 nan 0.000 0.435 201 R N 1.418 121.849 120.500 -0.115 0.000 2.066 201 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 201 R C 2.038 178.285 176.300 -0.087 0.000 1.131 201 R CA 1.919 57.949 56.100 -0.117 0.000 0.955 201 R CB -0.524 29.683 30.300 -0.155 0.000 0.851 201 R HN 0.310 nan 8.270 nan 0.000 0.432 202 D N 0.426 120.787 120.400 -0.065 0.000 2.178 202 D HA -0.150 4.490 4.640 -0.001 0.000 0.201 202 D C 1.909 178.194 176.300 -0.026 0.000 0.980 202 D CA 1.307 55.285 54.000 -0.037 0.000 0.842 202 D CB -0.065 40.719 40.800 -0.027 0.000 0.948 202 D HN 0.374 nan 8.370 nan 0.000 0.472 203 I N 0.821 121.372 120.570 -0.032 0.000 2.163 203 I HA -0.147 4.022 4.170 -0.001 0.000 0.240 203 I C 2.617 178.702 176.117 -0.053 0.000 1.081 203 I CA 1.336 62.636 61.300 -0.002 0.000 1.353 203 I CB -0.531 37.519 38.000 0.084 0.000 1.054 203 I HN 0.007 nan 8.210 nan 0.000 0.407 204 G N 1.386 110.128 108.800 -0.096 0.000 2.440 204 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 204 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 204 G C 1.597 176.444 174.900 -0.089 0.000 1.154 204 G CA 0.499 45.539 45.100 -0.101 0.000 0.767 204 G HN 0.161 nan 8.290 nan 0.000 0.552 205 I N 1.890 122.425 120.570 -0.058 0.000 2.179 205 I HA -0.113 4.056 4.170 -0.001 0.000 0.242 205 I C 3.291 179.391 176.117 -0.028 0.000 1.088 205 I CA 1.171 62.447 61.300 -0.039 0.000 1.357 205 I CB -1.410 36.581 38.000 -0.016 0.000 1.051 205 I HN 0.263 nan 8.210 nan 0.000 0.409 206 A N 1.136 123.969 122.820 0.021 0.000 1.883 206 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 206 A C 2.403 179.992 177.584 0.008 0.000 1.186 206 A CA 1.673 53.779 52.037 0.115 0.000 0.624 206 A CB -0.873 18.182 19.000 0.092 0.000 0.822 206 A HN 0.382 nan 8.150 nan 0.000 0.444 207 I N -0.470 120.026 120.570 -0.124 0.000 2.179 207 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 207 I C 2.724 178.566 176.117 -0.459 0.000 1.088 207 I CA 1.280 62.416 61.300 -0.274 0.000 1.357 207 I CB -0.675 37.070 38.000 -0.424 0.000 1.051 207 I HN 0.415 nan 8.210 nan 0.000 0.409 208 G N -0.227 108.221 108.800 -0.586 0.000 2.422 208 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 208 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 208 G C 1.716 176.475 174.900 -0.235 0.000 1.146 208 G CA 0.870 45.590 45.100 -0.633 0.000 0.769 208 G HN 0.397 nan 8.290 nan 0.000 0.547 209 C N 0.844 120.025 119.300 -0.198 0.000 2.436 209 C HA 0.153 4.612 4.460 -0.001 0.000 0.277 209 C C 3.554 178.427 174.990 -0.196 0.000 1.241 209 C CA 0.964 59.836 59.018 -0.244 0.000 1.721 209 C CB -0.958 26.519 27.740 -0.437 0.000 2.043 209 C HN 0.570 nan 8.230 nan 0.000 0.472 210 A N -0.714 122.032 122.820 -0.123 0.000 1.908 210 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 210 A C 2.002 179.590 177.584 0.006 0.000 1.181 210 A CA 1.999 54.021 52.037 -0.025 0.000 0.627 210 A CB -1.046 17.983 19.000 0.049 0.000 0.818 210 A HN 0.694 nan 8.150 nan 0.000 0.445 211 Y N 0.326 120.528 120.300 -0.164 0.000 2.128 211 Y HA -0.282 4.268 4.550 -0.001 0.000 0.284 211 Y C 2.591 178.492 175.900 0.001 0.000 1.154 211 Y CA 2.565 60.598 58.100 -0.112 0.000 1.149 211 Y CB -0.490 37.806 38.460 -0.274 0.000 0.976 211 Y HN 0.405 nan 8.280 nan 0.000 0.505 212 Q N 0.333 120.136 119.800 0.005 0.000 2.096 212 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 212 Q C 2.143 178.129 176.000 -0.024 0.000 0.982 212 Q CA 2.505 58.286 55.803 -0.036 0.000 0.850 212 Q CB -0.411 28.311 28.738 -0.028 0.000 0.901 212 Q HN 0.651 nan 8.270 nan 0.000 0.422 213 M N -0.632 118.971 119.600 0.006 0.000 2.108 213 M HA -0.170 4.309 4.480 -0.001 0.000 0.261 213 M C 2.037 178.327 176.300 -0.017 0.000 1.066 213 M CA 1.346 56.670 55.300 0.039 0.000 1.107 213 M CB -0.374 32.237 32.600 0.018 0.000 1.356 213 M HN 0.211 nan 8.290 nan 0.000 0.406 214 L N -0.151 121.040 121.223 -0.054 0.000 2.079 214 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 214 L C 2.034 178.817 176.870 -0.145 0.000 1.081 214 L CA 1.301 56.091 54.840 -0.083 0.000 0.752 214 L CB -0.687 41.325 42.059 -0.078 0.000 0.896 214 L HN 0.311 nan 8.230 nan 0.000 0.433 215 D N -0.160 120.120 120.400 -0.200 0.000 2.117 215 D HA -0.196 4.443 4.640 -0.001 0.000 0.198 215 D C 1.697 177.947 176.300 -0.082 0.000 0.982 215 D CA 1.157 55.011 54.000 -0.243 0.000 0.828 215 D CB 0.140 40.673 40.800 -0.445 0.000 0.967 215 D HN 0.187 nan 8.370 nan 0.000 0.464 216 D N -0.289 120.102 120.400 -0.015 0.000 2.123 216 D HA -0.133 4.507 4.640 -0.001 0.000 0.196 216 D C 2.082 178.437 176.300 0.093 0.000 0.992 216 D CA 0.637 54.688 54.000 0.086 0.000 0.833 216 D CB -0.227 40.636 40.800 0.105 0.000 0.954 216 D HN 0.342 nan 8.370 nan 0.000 0.455 217 I N 0.232 120.809 120.570 0.013 0.000 2.286 217 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 217 I C 2.162 178.261 176.117 -0.029 0.000 1.115 217 I CA 0.705 62.011 61.300 0.010 0.000 1.392 217 I CB -0.048 37.938 38.000 -0.023 0.000 1.065 217 I HN 0.001 nan 8.210 nan 0.000 0.418 218 L N 0.000 121.118 121.223 -0.176 0.000 2.275 218 L HA -0.198 4.141 4.340 -0.001 0.000 0.215 218 L C 1.867 178.575 176.870 -0.269 0.000 1.119 218 L CA 0.794 55.392 54.840 -0.404 0.000 0.790 218 L CB -0.637 40.832 42.059 -0.983 0.000 0.919 218 L HN 0.245 nan 8.230 nan 0.000 0.443 219 D N -0.491 119.891 120.400 -0.030 0.000 2.178 219 D HA -0.189 4.450 4.640 -0.001 0.000 0.201 219 D C 1.340 177.468 176.300 -0.287 0.000 0.980 219 D CA 1.643 55.631 54.000 -0.020 0.000 0.842 219 D CB 0.046 40.861 40.800 0.026 0.000 0.948 219 D HN 0.390 nan 8.370 nan 0.000 0.472 220 Y N -0.397 119.906 120.300 0.004 0.000 2.500 220 Y HA 0.443 4.993 4.550 -0.001 0.000 0.246 220 Y C 0.772 176.668 175.900 -0.007 0.000 1.146 220 Y CA -0.445 57.660 58.100 0.008 0.000 1.230 220 Y CB 0.405 38.870 38.460 0.009 0.000 1.214 220 Y HN -0.181 nan 8.280 nan 0.000 0.526 221 A N 0.387 123.246 122.820 0.065 0.000 2.332 221 A HA 0.602 4.921 4.320 -0.001 0.000 0.258 221 A C 1.218 178.813 177.584 0.018 0.000 1.087 221 A CA 0.644 52.700 52.037 0.031 0.000 0.802 221 A CB -0.537 18.454 19.000 -0.014 0.000 1.042 221 A HN 0.653 nan 8.150 nan 0.000 0.489 222 G N 0.192 109.002 108.800 0.018 0.000 2.525 222 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.248 222 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.248 222 G C -0.243 174.669 174.900 0.020 0.000 1.238 222 G CA 0.326 45.435 45.100 0.014 0.000 0.926 222 G HN 1.176 nan 8.290 nan 0.000 0.574 223 D N 2.099 122.507 120.400 0.015 0.000 2.339 223 D HA 0.440 5.079 4.640 -0.001 0.000 0.241 223 D C -0.289 176.023 176.300 0.020 0.000 1.183 223 D CA -1.602 52.407 54.000 0.015 0.000 0.859 223 D CB 1.229 42.035 40.800 0.010 0.000 1.067 223 D HN 0.081 nan 8.370 nan 0.000 0.484 224 P HA -0.155 nan 4.420 nan 0.000 0.221 224 P C 0.920 178.241 177.300 0.035 0.000 1.145 224 P CA 0.822 63.950 63.100 0.046 0.000 0.795 224 P CB 0.449 32.179 31.700 0.051 0.000 0.775 225 K N -0.353 120.059 120.400 0.021 0.000 2.103 225 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 225 K C 1.669 178.275 176.600 0.010 0.000 1.052 225 K CA 0.620 56.916 56.287 0.014 0.000 0.945 225 K CB -0.900 31.604 32.500 0.007 0.000 0.722 225 K HN 0.131 nan 8.250 nan 0.000 0.443 226 R N 1.635 122.139 120.500 0.007 0.000 2.774 226 R HA 0.182 4.521 4.340 -0.001 0.000 0.269 226 R C 0.270 176.565 176.300 -0.009 0.000 1.068 226 R CA 0.348 56.448 56.100 -0.000 0.000 1.180 226 R CB -0.195 30.105 30.300 0.000 0.000 1.077 226 R HN 0.124 nan 8.270 nan 0.000 0.513 227 T N 0.984 115.527 114.554 -0.018 0.000 2.900 227 T HA 0.482 4.832 4.350 -0.001 0.000 0.303 227 T C -1.228 173.444 174.700 -0.046 0.000 1.142 227 T CA -0.381 61.699 62.100 -0.034 0.000 1.007 227 T CB 1.579 70.433 68.868 -0.023 0.000 1.156 227 T HN 0.629 nan 8.240 nan 0.000 0.490 228 Q N 1.489 121.243 119.800 -0.076 0.000 2.337 228 Q HA 0.416 4.756 4.340 -0.001 0.000 0.270 228 Q C 0.542 176.474 176.000 -0.114 0.000 1.043 228 Q CA -0.889 54.860 55.803 -0.090 0.000 0.794 228 Q CB 2.596 31.272 28.738 -0.103 0.000 1.281 228 Q HN 0.512 nan 8.270 nan 0.000 0.446 229 K N 1.460 121.796 120.400 -0.106 0.000 2.020 229 K HA -0.180 4.140 4.320 -0.001 0.000 0.212 229 K C -1.014 175.489 176.600 -0.162 0.000 1.050 229 K CA 1.714 57.938 56.287 -0.105 0.000 0.929 229 K CB -0.840 31.612 32.500 -0.080 0.000 0.714 229 K HN 0.387 nan 8.250 nan 0.000 0.443 230 P HA -0.159 nan 4.420 nan 0.000 0.216 230 P C 1.472 178.552 177.300 -0.366 0.000 1.153 230 P CA 1.060 63.886 63.100 -0.458 0.000 0.858 230 P CB 0.038 31.157 31.700 -0.967 0.000 0.789 231 V N -0.298 119.440 119.914 -0.294 0.000 2.358 231 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 231 V C 2.457 178.494 176.094 -0.095 0.000 1.047 231 V CA 1.423 63.610 62.300 -0.189 0.000 1.035 231 V CB -1.198 30.470 31.823 -0.257 0.000 0.658 231 V HN 0.071 nan 8.190 nan 0.000 0.452 232 L N 0.161 121.332 121.223 -0.087 0.000 2.042 232 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 232 L C 2.572 179.438 176.870 -0.007 0.000 1.076 232 L CA 2.297 57.120 54.840 -0.028 0.000 0.749 232 L CB -0.201 41.840 42.059 -0.030 0.000 0.893 232 L HN 0.415 nan 8.230 nan 0.000 0.432 233 E N 0.107 120.285 120.200 -0.038 0.000 2.106 233 E HA -0.233 4.116 4.350 -0.001 0.000 0.192 233 E C 1.737 178.339 176.600 0.003 0.000 0.984 233 E CA 1.591 57.982 56.400 -0.015 0.000 0.806 233 E CB -0.121 29.557 29.700 -0.037 0.000 0.750 233 E HN 0.474 nan 8.360 nan 0.000 0.458 234 D N 0.036 120.434 120.400 -0.003 0.000 2.092 234 D HA -0.157 4.482 4.640 -0.001 0.000 0.193 234 D C 2.001 178.327 176.300 0.044 0.000 0.994 234 D CA 1.142 55.156 54.000 0.023 0.000 0.828 234 D CB -0.268 40.575 40.800 0.072 0.000 0.963 234 D HN 0.245 nan 8.370 nan 0.000 0.450 235 L N 0.255 121.548 121.223 0.117 0.000 2.046 235 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 235 L C 2.572 179.578 176.870 0.225 0.000 1.077 235 L CA 1.098 56.074 54.840 0.228 0.000 0.747 235 L CB -0.216 41.978 42.059 0.225 0.000 0.896 235 L HN -0.032 nan 8.230 nan 0.000 0.432 236 R N -0.666 119.929 120.500 0.159 0.000 2.120 236 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 236 R C 2.181 178.627 176.300 0.243 0.000 1.123 236 R CA 1.459 57.674 56.100 0.192 0.000 0.975 236 R CB -0.277 30.096 30.300 0.121 0.000 0.866 236 R HN 0.244 nan 8.270 nan 0.000 0.446 237 S N -0.656 115.086 115.700 0.070 0.000 2.603 237 S HA 0.103 4.573 4.470 -0.001 0.000 0.220 237 S C 1.062 175.250 174.600 -0.686 0.000 0.967 237 S CA 0.655 58.804 58.200 -0.086 0.000 0.920 237 S CB 0.884 64.033 63.200 -0.084 0.000 0.773 237 S HN 0.658 nan 8.310 nan 0.000 0.529 238 G N 1.071 109.470 108.800 -0.667 0.000 2.142 238 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.225 238 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.225 238 G C -0.106 174.074 174.900 -1.200 0.000 1.015 238 G CA -0.129 44.239 45.100 -1.220 0.000 0.716 238 G HN 0.399 nan 8.290 nan 0.000 0.508 239 V N 1.529 121.051 119.914 -0.653 0.000 2.318 239 V HA 0.481 4.600 4.120 -0.001 0.000 0.271 239 V C -0.415 175.594 176.094 -0.142 0.000 1.030 239 V CA -0.917 61.143 62.300 -0.400 0.000 0.844 239 V CB 0.496 32.231 31.823 -0.147 0.000 1.015 239 V HN 0.254 nan 8.190 nan 0.000 0.460 240 Y N 3.233 123.539 120.300 0.010 0.000 2.491 240 Y HA 0.473 5.022 4.550 -0.001 0.000 0.334 240 Y C 0.992 176.905 175.900 0.022 0.000 0.969 240 Y CA -1.232 56.875 58.100 0.011 0.000 1.241 240 Y CB 0.973 39.402 38.460 -0.053 0.000 1.105 240 Y HN 0.687 nan 8.280 nan 0.000 0.503 241 S N 1.719 117.557 115.700 0.230 0.000 2.661 241 S HA 0.172 4.641 4.470 -0.001 0.000 0.265 241 S C 1.236 175.819 174.600 -0.028 0.000 1.225 241 S CA -0.671 57.633 58.200 0.172 0.000 0.986 241 S CB 0.791 64.146 63.200 0.258 0.000 1.008 241 S HN 0.612 nan 8.310 nan 0.000 0.565 242 L N 1.491 122.634 121.223 -0.134 0.000 2.013 242 L HA 0.086 4.425 4.340 -0.001 0.000 0.212 242 L C -1.094 175.592 176.870 -0.306 0.000 1.073 242 L CA 2.022 56.622 54.840 -0.400 0.000 0.753 242 L CB -1.776 39.992 42.059 -0.485 0.000 0.890 242 L HN 0.555 nan 8.230 nan 0.000 0.432 243 P HA -0.156 nan 4.420 nan 0.000 0.218 243 P C 1.882 178.902 177.300 -0.466 0.000 1.149 243 P CA 1.130 64.038 63.100 -0.320 0.000 0.817 243 P CB -0.095 31.432 31.700 -0.290 0.000 0.785 244 L N -0.679 120.161 121.223 -0.639 0.000 2.044 244 L HA -0.036 4.303 4.340 -0.001 0.000 0.205 244 L C 2.222 178.823 176.870 -0.450 0.000 1.075 244 L CA 1.452 55.937 54.840 -0.591 0.000 0.747 244 L CB -1.499 40.248 42.059 -0.520 0.000 0.903 244 L HN -0.150 nan 8.230 nan 0.000 0.435 245 L N -0.897 120.140 121.223 -0.309 0.000 2.043 245 L HA -0.248 4.091 4.340 -0.001 0.000 0.212 245 L C 2.275 179.001 176.870 -0.240 0.000 1.075 245 L CA 1.784 56.481 54.840 -0.239 0.000 0.752 245 L CB -0.235 41.690 42.059 -0.224 0.000 0.891 245 L HN 0.344 nan 8.230 nan 0.000 0.432 246 L N -0.946 120.138 121.223 -0.232 0.000 2.376 246 L HA -0.092 4.247 4.340 -0.001 0.000 0.219 246 L C 2.219 179.055 176.870 -0.058 0.000 1.133 246 L CA 0.614 55.371 54.840 -0.139 0.000 0.816 246 L CB -0.241 41.748 42.059 -0.117 0.000 0.933 246 L HN 0.203 nan 8.230 nan 0.000 0.449 247 S N -0.582 115.032 115.700 -0.143 0.000 2.486 247 S HA 0.107 4.576 4.470 -0.001 0.000 0.220 247 S C 1.893 176.451 174.600 -0.071 0.000 1.011 247 S CA 0.112 58.295 58.200 -0.028 0.000 0.921 247 S CB 0.103 63.287 63.200 -0.026 0.000 0.785 247 S HN 0.269 nan 8.310 nan 0.000 0.517 248 L N 2.116 123.118 121.223 -0.369 0.000 2.043 248 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 248 L C 2.624 179.454 176.870 -0.067 0.000 1.075 248 L CA 1.588 56.193 54.840 -0.392 0.000 0.752 248 L CB -0.788 41.056 42.059 -0.358 0.000 0.891 248 L HN 0.442 nan 8.230 nan 0.000 0.432 249 S N -2.272 113.373 115.700 -0.091 0.000 2.515 249 S HA -0.125 4.345 4.470 -0.001 0.000 0.231 249 S C 1.718 176.209 174.600 -0.182 0.000 0.987 249 S CA 0.326 58.452 58.200 -0.123 0.000 0.936 249 S CB -0.556 62.545 63.200 -0.165 0.000 0.766 249 S HN 0.479 nan 8.310 nan 0.000 0.528 250 H N 1.422 120.341 119.070 -0.252 0.000 2.495 250 H HA 0.351 4.906 4.556 -0.001 0.000 0.287 250 H C 0.848 175.929 175.328 -0.411 0.000 1.033 250 H CA 1.101 56.842 56.048 -0.511 0.000 1.307 250 H CB 0.204 29.214 29.762 -1.252 0.000 1.401 250 H HN 0.591 nan 8.280 nan 0.000 0.555 251 A N 0.593 123.394 122.820 -0.032 0.000 3.411 251 A HA 0.200 4.520 4.320 -0.001 0.000 0.238 251 A C -1.999 175.679 177.584 0.157 0.000 1.140 251 A CA -0.754 51.304 52.037 0.035 0.000 0.980 251 A CB 0.386 19.400 19.000 0.023 0.000 1.371 251 A HN -0.024 nan 8.150 nan 0.000 0.700 252 P HA -0.203 nan 4.420 nan 0.000 0.216 252 P C 1.412 178.799 177.300 0.145 0.000 1.150 252 P CA 1.119 64.296 63.100 0.129 0.000 0.837 252 P CB 0.148 31.864 31.700 0.028 0.000 0.786 253 R N -0.160 120.396 120.500 0.094 0.000 2.075 253 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 253 R C 1.898 178.262 176.300 0.107 0.000 1.126 253 R CA 1.308 57.474 56.100 0.110 0.000 0.963 253 R CB -0.829 29.511 30.300 0.067 0.000 0.858 253 R HN 0.224 nan 8.270 nan 0.000 0.435 254 D N 0.316 120.737 120.400 0.035 0.000 2.144 254 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 254 D C 1.739 177.963 176.300 -0.126 0.000 0.978 254 D CA 1.155 55.111 54.000 -0.072 0.000 0.833 254 D CB -0.212 40.483 40.800 -0.176 0.000 0.961 254 D HN 0.094 nan 8.370 nan 0.000 0.470 255 F N 0.186 120.124 119.950 -0.021 0.000 2.163 255 F HA -0.078 4.449 4.527 -0.001 0.000 0.297 255 F C 2.437 178.227 175.800 -0.016 0.000 1.094 255 F CA 0.873 58.837 58.000 -0.060 0.000 1.290 255 F CB -0.609 38.339 39.000 -0.087 0.000 1.017 255 F HN 0.060 nan 8.300 nan 0.000 0.483 256 H N 0.678 119.828 119.070 0.133 0.000 2.387 256 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 256 H C 2.028 177.391 175.328 0.058 0.000 1.099 256 H CA 1.822 57.915 56.048 0.076 0.000 1.315 256 H CB -0.108 29.690 29.762 0.059 0.000 1.380 256 H HN 0.049 nan 8.280 nan 0.000 0.513 257 K N -0.333 120.050 120.400 -0.028 0.000 2.218 257 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 257 K C 1.998 178.550 176.600 -0.080 0.000 1.046 257 K CA 1.531 57.768 56.287 -0.083 0.000 0.933 257 K CB 0.026 32.524 32.500 -0.003 0.000 0.728 257 K HN 0.369 nan 8.250 nan 0.000 0.454 258 L N -0.117 121.085 121.223 -0.034 0.000 2.262 258 L HA -0.012 4.328 4.340 -0.001 0.000 0.197 258 L C 2.208 179.092 176.870 0.024 0.000 1.073 258 L CA 0.286 55.131 54.840 0.008 0.000 0.800 258 L CB -0.274 41.799 42.059 0.023 0.000 0.987 258 L HN 0.032 nan 8.230 nan 0.000 0.470 259 L N 0.807 122.053 121.223 0.040 0.000 2.131 259 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 259 L C 2.576 179.506 176.870 0.099 0.000 1.092 259 L CA 1.435 56.330 54.840 0.091 0.000 0.759 259 L CB -0.577 41.499 42.059 0.029 0.000 0.903 259 L HN 0.375 nan 8.230 nan 0.000 0.435 260 K N 0.511 120.876 120.400 -0.058 0.000 2.360 260 K HA -0.169 4.150 4.320 -0.001 0.000 0.201 260 K C 1.681 178.245 176.600 -0.061 0.000 1.046 260 K CA 1.167 57.393 56.287 -0.102 0.000 0.945 260 K CB -0.169 32.099 32.500 -0.386 0.000 0.750 260 K HN 0.212 nan 8.250 nan 0.000 0.464 261 K N 1.172 121.556 120.400 -0.028 0.000 2.504 261 K HA -0.017 4.303 4.320 -0.001 0.000 0.195 261 K C 0.090 176.696 176.600 0.011 0.000 1.036 261 K CA 0.450 56.730 56.287 -0.012 0.000 0.984 261 K CB -0.109 32.394 32.500 0.004 0.000 0.788 261 K HN 0.211 nan 8.250 nan 0.000 0.488 262 K N -0.151 120.284 120.400 0.057 0.000 1.770 262 K HA -0.355 3.964 4.320 -0.001 0.000 0.116 262 K C 1.186 177.867 176.600 0.134 0.000 1.151 262 K CA 1.929 58.291 56.287 0.124 0.000 0.383 262 K CB -1.119 31.280 32.500 -0.168 0.000 0.607 262 K HN 0.058 nan 8.250 nan 0.000 0.907 263 Q N 0.165 120.021 119.800 0.095 0.000 2.226 263 Q HA -0.053 4.286 4.340 -0.001 0.000 0.204 263 Q C 2.084 178.117 176.000 0.055 0.000 0.975 263 Q CA 1.786 57.640 55.803 0.085 0.000 0.866 263 Q CB -0.205 28.572 28.738 0.065 0.000 0.915 263 Q HN 0.590 nan 8.270 nan 0.000 0.440 264 A N 0.119 122.960 122.820 0.036 0.000 2.235 264 A HA 0.039 4.358 4.320 -0.001 0.000 0.208 264 A C 1.000 178.605 177.584 0.035 0.000 1.172 264 A CA -0.048 52.005 52.037 0.026 0.000 0.786 264 A CB -0.383 18.622 19.000 0.009 0.000 0.804 264 A HN 0.262 nan 8.150 nan 0.000 0.479 265 M N 2.000 121.633 119.600 0.055 0.000 2.284 265 M HA 0.040 4.519 4.480 -0.001 0.000 0.351 265 M C 0.949 177.279 176.300 0.050 0.000 1.443 265 M CA 0.344 55.681 55.300 0.062 0.000 1.031 265 M CB 0.213 32.869 32.600 0.094 0.000 1.893 265 M HN 0.478 nan 8.290 nan 0.000 0.456 266 T N 0.357 114.937 114.554 0.043 0.000 2.874 266 T HA 0.264 4.614 4.350 -0.001 0.000 0.281 266 T C 1.089 175.812 174.700 0.039 0.000 0.994 266 T CA -1.008 61.112 62.100 0.034 0.000 1.015 266 T CB 1.078 69.961 68.868 0.025 0.000 1.028 266 T HN 0.762 nan 8.240 nan 0.000 0.523 267 L N 0.438 121.678 121.223 0.029 0.000 2.127 267 L HA -0.106 4.234 4.340 -0.001 0.000 0.211 267 L C 2.666 179.557 176.870 0.035 0.000 1.089 267 L CA 1.635 56.493 54.840 0.029 0.000 0.757 267 L CB -0.386 41.683 42.059 0.017 0.000 0.899 267 L HN 0.769 nan 8.230 nan 0.000 0.434 268 E N -0.102 120.117 120.200 0.031 0.000 2.072 268 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 268 E C 1.710 178.349 176.600 0.066 0.000 0.985 268 E CA 1.142 57.561 56.400 0.032 0.000 0.801 268 E CB -0.239 29.469 29.700 0.012 0.000 0.750 268 E HN 0.568 nan 8.360 nan 0.000 0.452 269 D N 1.134 121.577 120.400 0.072 0.000 2.106 269 D HA -0.161 4.478 4.640 -0.001 0.000 0.191 269 D C 2.050 178.421 176.300 0.118 0.000 0.997 269 D CA 0.757 54.817 54.000 0.100 0.000 0.834 269 D CB -0.249 40.596 40.800 0.076 0.000 0.956 269 D HN 0.122 nan 8.370 nan 0.000 0.448 270 I N 0.995 121.624 120.570 0.097 0.000 2.151 270 I HA -0.257 3.912 4.170 -0.001 0.000 0.243 270 I C 2.143 178.327 176.117 0.112 0.000 1.080 270 I CA 1.345 62.706 61.300 0.102 0.000 1.339 270 I CB -0.780 37.261 38.000 0.068 0.000 1.039 270 I HN 0.069 nan 8.210 nan 0.000 0.409 271 K N -0.643 119.815 120.400 0.095 0.000 2.097 271 K HA -0.206 4.113 4.320 -0.001 0.000 0.205 271 K C 2.236 178.924 176.600 0.147 0.000 1.050 271 K CA 0.986 57.329 56.287 0.094 0.000 0.938 271 K CB -0.294 32.240 32.500 0.058 0.000 0.718 271 K HN 0.246 nan 8.250 nan 0.000 0.442 272 H N 0.859 119.941 119.070 0.020 0.000 2.387 272 H HA -0.046 4.510 4.556 -0.001 0.000 0.299 272 H C 1.748 177.079 175.328 0.005 0.000 1.090 272 H CA 1.077 57.121 56.048 -0.007 0.000 1.332 272 H CB -0.232 29.515 29.762 -0.025 0.000 1.386 272 H HN -0.112 nan 8.280 nan 0.000 0.516 273 V N 0.767 120.722 119.914 0.067 0.000 2.287 273 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 273 V C 2.405 178.624 176.094 0.209 0.000 1.053 273 V CA 2.254 64.628 62.300 0.123 0.000 1.027 273 V CB -0.519 31.443 31.823 0.233 0.000 0.646 273 V HN 0.503 nan 8.190 nan 0.000 0.447 274 Q N -0.411 119.518 119.800 0.215 0.000 2.170 274 Q HA -0.140 4.199 4.340 -0.001 0.000 0.203 274 Q C 2.374 178.462 176.000 0.147 0.000 0.976 274 Q CA 1.592 57.540 55.803 0.241 0.000 0.858 274 Q CB -0.359 28.490 28.738 0.184 0.000 0.907 274 Q HN 0.692 nan 8.270 nan 0.000 0.433 275 A N 0.724 123.607 122.820 0.104 0.000 1.969 275 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 275 A C 2.029 179.595 177.584 -0.031 0.000 1.169 275 A CA 0.837 52.907 52.037 0.054 0.000 0.635 275 A CB -0.449 18.614 19.000 0.104 0.000 0.810 275 A HN 0.253 nan 8.150 nan 0.000 0.445 276 L N -0.666 120.508 121.223 -0.082 0.000 2.056 276 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 276 L C 2.508 179.411 176.870 0.055 0.000 1.078 276 L CA 0.926 55.658 54.840 -0.181 0.000 0.749 276 L CB -0.578 41.142 42.059 -0.565 0.000 0.901 276 L HN 0.222 nan 8.230 nan 0.000 0.433 277 V N 0.254 120.286 119.914 0.195 0.000 2.332 277 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 277 V C 2.772 178.883 176.094 0.029 0.000 1.055 277 V CA 1.956 64.335 62.300 0.132 0.000 1.038 277 V CB -0.963 30.864 31.823 0.007 0.000 0.651 277 V HN 0.500 nan 8.190 nan 0.000 0.450 278 A N -0.875 121.953 122.820 0.014 0.000 1.902 278 A HA -0.310 4.009 4.320 -0.001 0.000 0.217 278 A C 2.268 179.785 177.584 -0.112 0.000 1.181 278 A CA 2.093 54.114 52.037 -0.026 0.000 0.623 278 A CB -0.582 18.413 19.000 -0.007 0.000 0.818 278 A HN 0.609 nan 8.150 nan 0.000 0.443 279 Q N -1.738 117.928 119.800 -0.224 0.000 2.096 279 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 279 Q C 0.984 176.693 176.000 -0.484 0.000 0.982 279 Q CA 1.871 57.423 55.803 -0.419 0.000 0.850 279 Q CB -0.181 28.149 28.738 -0.680 0.000 0.901 279 Q HN 0.751 nan 8.270 nan 0.000 0.422 280 Y N 0.326 120.532 120.300 -0.157 0.000 2.468 280 Y HA 0.137 4.687 4.550 -0.001 0.000 0.268 280 Y C -0.130 175.602 175.900 -0.280 0.000 1.177 280 Y CA 0.105 57.995 58.100 -0.351 0.000 1.265 280 Y CB 0.173 38.261 38.460 -0.620 0.000 1.103 280 Y HN 0.174 nan 8.280 nan 0.000 0.522 281 D N 0.154 120.520 120.400 -0.056 0.000 2.689 281 D HA -0.181 4.459 4.640 -0.001 0.000 0.237 281 D C 1.523 177.804 176.300 -0.032 0.000 1.148 281 D CA 0.781 54.761 54.000 -0.033 0.000 0.656 281 D CB -0.929 39.861 40.800 -0.017 0.000 1.050 281 D HN 0.541 nan 8.370 nan 0.000 0.426 282 G N -0.681 108.093 108.800 -0.045 0.000 2.442 282 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 282 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 282 G C 1.770 176.628 174.900 -0.069 0.000 1.141 282 G CA 0.940 45.992 45.100 -0.079 0.000 0.763 282 G HN 0.437 nan 8.290 nan 0.000 0.554 283 V N 1.394 121.287 119.914 -0.036 0.000 2.343 283 V HA -0.062 4.058 4.120 -0.001 0.000 0.247 283 V C 3.119 179.208 176.094 -0.007 0.000 1.051 283 V CA 2.019 64.314 62.300 -0.010 0.000 1.036 283 V CB -0.909 30.928 31.823 0.024 0.000 0.654 283 V HN 0.441 nan 8.190 nan 0.000 0.451 284 G N -0.554 108.244 108.800 -0.003 0.000 2.422 284 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 284 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 284 G C 1.756 176.659 174.900 0.005 0.000 1.146 284 G CA 1.014 46.116 45.100 0.004 0.000 0.769 284 G HN 0.600 nan 8.290 nan 0.000 0.547 285 A N 1.168 123.987 122.820 -0.001 0.000 1.898 285 A HA 0.310 4.629 4.320 -0.001 0.000 0.216 285 A C 2.806 180.383 177.584 -0.012 0.000 1.181 285 A CA 2.168 54.205 52.037 0.001 0.000 0.620 285 A CB -0.760 18.243 19.000 0.005 0.000 0.819 285 A HN 0.745 nan 8.150 nan 0.000 0.442 286 A N -0.217 122.582 122.820 -0.035 0.000 1.930 286 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 286 A C 2.095 179.675 177.584 -0.006 0.000 1.175 286 A CA 1.707 53.718 52.037 -0.043 0.000 0.627 286 A CB -0.405 18.554 19.000 -0.068 0.000 0.815 286 A HN 0.532 nan 8.150 nan 0.000 0.443 287 K N -0.461 119.940 120.400 0.002 0.000 2.063 287 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 287 K C 2.271 178.890 176.600 0.032 0.000 1.048 287 K CA 1.460 57.757 56.287 0.017 0.000 0.928 287 K CB -0.183 32.326 32.500 0.015 0.000 0.713 287 K HN 0.519 nan 8.250 nan 0.000 0.442 288 Q N 0.691 120.509 119.800 0.030 0.000 2.084 288 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 288 Q C 2.316 178.354 176.000 0.063 0.000 0.978 288 Q CA 1.207 57.033 55.803 0.038 0.000 0.844 288 Q CB -0.250 28.506 28.738 0.030 0.000 0.898 288 Q HN 0.369 nan 8.270 nan 0.000 0.426 289 L N 0.236 121.505 121.223 0.077 0.000 2.027 289 L HA -0.154 4.185 4.340 -0.001 0.000 0.206 289 L C 2.549 179.553 176.870 0.223 0.000 1.074 289 L CA 1.079 56.014 54.840 0.158 0.000 0.745 289 L CB -0.650 41.493 42.059 0.140 0.000 0.898 289 L HN 0.141 nan 8.230 nan 0.000 0.433 290 A N -0.672 122.225 122.820 0.127 0.000 1.940 290 A HA -0.303 4.016 4.320 -0.001 0.000 0.219 290 A C 2.246 179.909 177.584 0.131 0.000 1.176 290 A CA 2.002 54.109 52.037 0.118 0.000 0.631 290 A CB -0.571 18.460 19.000 0.052 0.000 0.814 290 A HN 0.514 nan 8.150 nan 0.000 0.446 291 Q N -0.678 119.179 119.800 0.094 0.000 2.119 291 Q HA -0.191 4.148 4.340 -0.001 0.000 0.201 291 Q C 1.172 177.212 176.000 0.067 0.000 0.972 291 Q CA 1.589 57.434 55.803 0.071 0.000 0.847 291 Q CB -0.080 28.688 28.738 0.048 0.000 0.903 291 Q HN 0.607 nan 8.270 nan 0.000 0.433 292 D N -0.609 119.831 120.400 0.066 0.000 2.144 292 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 292 D C 1.507 177.772 176.300 -0.058 0.000 0.978 292 D CA 1.066 55.062 54.000 -0.006 0.000 0.833 292 D CB -0.295 40.480 40.800 -0.042 0.000 0.961 292 D HN 0.344 nan 8.370 nan 0.000 0.470 293 Y N 1.231 121.536 120.300 0.007 0.000 2.200 293 Y HA -0.164 4.385 4.550 -0.001 0.000 0.290 293 Y C 2.698 178.597 175.900 -0.002 0.000 1.137 293 Y CA 1.349 59.450 58.100 0.001 0.000 1.163 293 Y CB -0.580 37.882 38.460 0.002 0.000 0.988 293 Y HN -0.063 nan 8.280 nan 0.000 0.518 294 T N -0.358 114.286 114.554 0.151 0.000 2.708 294 T HA -0.182 4.167 4.350 -0.001 0.000 0.266 294 T C 1.280 176.015 174.700 0.059 0.000 1.037 294 T CA 1.740 63.894 62.100 0.090 0.000 1.146 294 T CB -0.379 68.536 68.868 0.078 0.000 0.865 294 T HN 0.286 nan 8.240 nan 0.000 0.435 295 D N 0.354 120.778 120.400 0.039 0.000 2.219 295 D HA -0.032 4.608 4.640 -0.001 0.000 0.205 295 D C 2.294 178.597 176.300 0.005 0.000 0.970 295 D CA 0.650 54.663 54.000 0.021 0.000 0.851 295 D CB -0.220 40.586 40.800 0.011 0.000 0.943 295 D HN 0.135 nan 8.370 nan 0.000 0.488 296 R N 1.376 121.863 120.500 -0.021 0.000 2.075 296 R HA 0.007 4.347 4.340 -0.001 0.000 0.232 296 R C 1.934 178.235 176.300 0.002 0.000 1.126 296 R CA 1.695 57.771 56.100 -0.040 0.000 0.963 296 R CB -0.796 29.435 30.300 -0.115 0.000 0.858 296 R HN 0.047 nan 8.270 nan 0.000 0.435 297 A N 0.581 123.418 122.820 0.028 0.000 1.883 297 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 297 A C 2.299 179.923 177.584 0.067 0.000 1.186 297 A CA 1.651 53.718 52.037 0.050 0.000 0.624 297 A CB -0.695 18.337 19.000 0.053 0.000 0.822 297 A HN 0.363 nan 8.150 nan 0.000 0.444 298 L N -0.906 120.355 121.223 0.063 0.000 2.093 298 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 298 L C 2.773 179.676 176.870 0.055 0.000 1.085 298 L CA 1.649 56.531 54.840 0.069 0.000 0.755 298 L CB -0.827 41.270 42.059 0.063 0.000 0.904 298 L HN 0.342 nan 8.230 nan 0.000 0.435 299 T N 0.278 114.854 114.554 0.036 0.000 2.746 299 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 299 T C 1.959 176.677 174.700 0.029 0.000 1.039 299 T CA 1.254 63.370 62.100 0.025 0.000 1.142 299 T CB -0.202 68.671 68.868 0.008 0.000 0.866 299 T HN 0.183 nan 8.240 nan 0.000 0.444 300 L N 0.129 121.372 121.223 0.033 0.000 2.056 300 L HA 0.020 4.359 4.340 -0.001 0.000 0.207 300 L C 2.418 179.322 176.870 0.055 0.000 1.078 300 L CA 1.044 55.906 54.840 0.036 0.000 0.749 300 L CB -0.516 41.564 42.059 0.035 0.000 0.901 300 L HN 0.246 nan 8.230 nan 0.000 0.433 301 I N -0.430 120.189 120.570 0.081 0.000 2.264 301 I HA -0.327 3.842 4.170 -0.001 0.000 0.248 301 I C 2.373 178.530 176.117 0.067 0.000 1.111 301 I CA 1.332 62.688 61.300 0.094 0.000 1.382 301 I CB -0.221 37.853 38.000 0.123 0.000 1.060 301 I HN 0.340 nan 8.210 nan 0.000 0.418 302 Q N 0.108 119.943 119.800 0.058 0.000 2.437 302 Q HA -0.194 4.145 4.340 -0.001 0.000 0.210 302 Q C 1.657 177.681 176.000 0.040 0.000 0.972 302 Q CA 0.816 56.649 55.803 0.050 0.000 0.903 302 Q CB 0.010 28.773 28.738 0.043 0.000 0.967 302 Q HN 0.594 nan 8.270 nan 0.000 0.486 303 Q N -0.292 119.526 119.800 0.030 0.000 2.360 303 Q HA 0.140 4.479 4.340 -0.001 0.000 0.202 303 Q C -0.138 175.867 176.000 0.008 0.000 0.915 303 Q CA -0.116 55.698 55.803 0.019 0.000 0.943 303 Q CB 0.455 29.199 28.738 0.011 0.000 1.064 303 Q HN 0.307 nan 8.270 nan 0.000 0.511 304 L N 1.361 122.586 121.223 0.004 0.000 2.466 304 L HA 0.254 4.593 4.340 -0.001 0.000 0.257 304 L C -2.088 174.826 176.870 0.073 0.000 1.189 304 L CA -2.273 52.542 54.840 -0.042 0.000 0.813 304 L CB -0.088 41.879 42.059 -0.154 0.000 1.118 304 L HN -0.188 nan 8.230 nan 0.000 0.471 305 P HA -0.026 nan 4.420 nan 0.000 0.262 305 P C -0.475 176.955 177.300 0.217 0.000 1.182 305 P CA -0.061 63.164 63.100 0.207 0.000 0.761 305 P CB 0.352 32.237 31.700 0.308 0.000 0.795 306 V N 3.641 123.626 119.914 0.118 0.000 2.872 306 V HA 0.461 4.581 4.120 -0.001 0.000 0.307 306 V C 1.150 177.278 176.094 0.057 0.000 1.072 306 V CA 1.716 64.065 62.300 0.083 0.000 1.148 306 V CB 0.050 31.904 31.823 0.052 0.000 0.954 306 V HN 1.017 nan 8.190 nan 0.000 0.490 307 G N 2.571 111.391 108.800 0.033 0.000 2.369 307 G HA2 0.132 4.092 3.960 -0.001 0.000 0.293 307 G HA3 0.132 4.092 3.960 -0.001 0.000 0.293 307 G C 0.405 175.288 174.900 -0.028 0.000 1.301 307 G CA 0.195 45.287 45.100 -0.013 0.000 0.913 307 G HN 0.765 nan 8.290 nan 0.000 0.540 308 S N -0.688 114.975 115.700 -0.062 0.000 2.368 308 S HA 0.015 4.484 4.470 -0.001 0.000 0.225 308 S C 2.711 177.279 174.600 -0.055 0.000 1.030 308 S CA 2.570 60.741 58.200 -0.049 0.000 0.999 308 S CB -0.575 62.589 63.200 -0.059 0.000 0.844 308 S HN 1.867 nan 8.310 nan 0.000 0.459 309 A N 0.929 123.656 122.820 -0.155 0.000 1.873 309 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 309 A C 2.217 179.783 177.584 -0.030 0.000 1.186 309 A CA 1.592 53.510 52.037 -0.197 0.000 0.616 309 A CB -1.048 17.598 19.000 -0.590 0.000 0.823 309 A HN 0.686 nan 8.150 nan 0.000 0.442 310 Q N -0.497 119.347 119.800 0.073 0.000 2.077 310 Q HA -0.309 4.030 4.340 -0.001 0.000 0.206 310 Q C 2.266 178.327 176.000 0.100 0.000 0.989 310 Q CA 2.331 58.239 55.803 0.176 0.000 0.853 310 Q CB -0.190 28.666 28.738 0.196 0.000 0.907 310 Q HN 0.822 nan 8.270 nan 0.000 0.418 311 Q N -0.676 119.166 119.800 0.070 0.000 2.124 311 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 311 Q C 2.276 178.343 176.000 0.112 0.000 0.977 311 Q CA 1.513 57.360 55.803 0.074 0.000 0.850 311 Q CB -0.005 28.761 28.738 0.046 0.000 0.901 311 Q HN 0.223 nan 8.270 nan 0.000 0.429 312 S N 0.827 116.604 115.700 0.127 0.000 2.368 312 S HA -0.103 4.366 4.470 -0.001 0.000 0.225 312 S C 1.900 176.626 174.600 0.209 0.000 1.030 312 S CA 0.931 59.285 58.200 0.257 0.000 0.999 312 S CB -0.189 63.162 63.200 0.252 0.000 0.844 312 S HN 0.263 nan 8.310 nan 0.000 0.459 313 L N 1.092 122.372 121.223 0.095 0.000 2.046 313 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 313 L C 2.679 179.637 176.870 0.148 0.000 1.077 313 L CA 1.510 56.397 54.840 0.078 0.000 0.747 313 L CB -0.481 41.603 42.059 0.042 0.000 0.896 313 L HN 0.410 nan 8.230 nan 0.000 0.432 314 E N -0.013 120.271 120.200 0.141 0.000 2.047 314 E HA -0.296 4.053 4.350 -0.001 0.000 0.191 314 E C 2.203 178.896 176.600 0.155 0.000 0.987 314 E CA 1.290 57.773 56.400 0.138 0.000 0.799 314 E CB -0.031 29.733 29.700 0.108 0.000 0.752 314 E HN 0.451 nan 8.360 nan 0.000 0.449 315 Q N 0.244 120.155 119.800 0.185 0.000 2.050 315 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 315 Q C 2.427 178.603 176.000 0.293 0.000 0.980 315 Q CA 1.470 57.406 55.803 0.222 0.000 0.840 315 Q CB -0.134 28.735 28.738 0.219 0.000 0.898 315 Q HN 0.370 nan 8.270 nan 0.000 0.424 316 L N 0.503 121.903 121.223 0.296 0.000 2.042 316 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 316 L C 2.119 179.048 176.870 0.099 0.000 1.076 316 L CA 2.273 57.140 54.840 0.045 0.000 0.749 316 L CB -0.824 40.994 42.059 -0.402 0.000 0.893 316 L HN 0.184 nan 8.230 nan 0.000 0.432 317 T N -0.527 114.134 114.554 0.178 0.000 2.777 317 T HA -0.140 4.209 4.350 -0.001 0.000 0.266 317 T C 1.987 176.773 174.700 0.143 0.000 1.040 317 T CA 1.528 63.758 62.100 0.217 0.000 1.141 317 T CB -0.213 68.799 68.868 0.240 0.000 0.868 317 T HN 0.357 nan 8.240 nan 0.000 0.444 318 R N 0.294 120.874 120.500 0.133 0.000 2.096 318 R HA -0.004 4.336 4.340 -0.001 0.000 0.235 318 R C 2.400 178.765 176.300 0.109 0.000 1.127 318 R CA 0.955 57.121 56.100 0.110 0.000 0.968 318 R CB -0.573 29.790 30.300 0.104 0.000 0.861 318 R HN 0.243 nan 8.270 nan 0.000 0.440 319 L N 0.876 122.177 121.223 0.129 0.000 1.994 319 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 319 L C 2.085 178.999 176.870 0.075 0.000 1.071 319 L CA 1.530 56.452 54.840 0.136 0.000 0.745 319 L CB -0.560 41.599 42.059 0.166 0.000 0.892 319 L HN 0.100 nan 8.230 nan 0.000 0.431 320 L N -0.694 120.563 121.223 0.056 0.000 2.083 320 L HA -0.114 4.226 4.340 -0.001 0.000 0.209 320 L C 1.721 178.574 176.870 -0.029 0.000 1.083 320 L CA 1.778 56.627 54.840 0.015 0.000 0.752 320 L CB -0.355 41.766 42.059 0.105 0.000 0.899 320 L HN 0.301 nan 8.230 nan 0.000 0.433 321 L N -0.602 120.637 121.223 0.027 0.000 2.791 321 L HA 0.249 4.588 4.340 -0.001 0.000 0.239 321 L C 0.373 177.256 176.870 0.022 0.000 1.203 321 L CA -0.288 54.568 54.840 0.028 0.000 1.002 321 L CB -0.205 41.887 42.059 0.056 0.000 1.295 321 L HN 0.169 nan 8.230 nan 0.000 0.504 322 R N 0.831 121.343 120.500 0.019 0.000 3.333 322 R HA -0.221 4.119 4.340 -0.001 0.000 0.256 322 R C 0.618 176.966 176.300 0.080 0.000 1.010 322 R CA 0.448 56.599 56.100 0.085 0.000 0.680 322 R CB -1.527 28.830 30.300 0.095 0.000 1.102 322 R HN 0.301 nan 8.270 nan 0.000 0.440 323 R N 0.633 121.180 120.500 0.077 0.000 2.834 323 R HA 0.134 4.474 4.340 -0.001 0.000 0.362 323 R C -0.608 175.733 176.300 0.069 0.000 1.147 323 R CA -0.408 55.733 56.100 0.068 0.000 1.125 323 R CB 0.404 30.741 30.300 0.062 0.000 1.361 323 R HN 0.097 nan 8.270 nan 0.000 0.598 324 D N 0.000 120.444 120.400 0.074 0.000 6.856 324 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 324 D CA 0.000 54.040 54.000 0.067 0.000 0.868 324 D CB 0.000 40.843 40.800 0.072 0.000 0.688 324 D HN 0.000 nan 8.370 nan 0.000 0.683