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 1ry8_1_A DATA FIRST_RESID 5 DATA SEQUENCE QQCVKLNDGH FMPVLGFGTY APPEVPRSKA LEVTKLAIEA GFRHIDSAHL DATA SEQUENCE YNNEEQVGLA IRSKIADGSV KREDIFYTSK LWSTFHRPEL VRPALENSLK DATA SEQUENCE KAQLDYVDLY LIHSPMSLKP GEELSPTDEN GKVIFDIVDL CTTWEAMEKC DATA SEQUENCE KDAGLAKSIG VSNFNRRQLE MILNKPGLKY KPVCNQVECH PYFNRSKLLD DATA SEQUENCE FCKSKDIVLV AYSALGSQRD KRWVDPNSPV LLEDPVLCAL AKKHKRTPAL DATA SEQUENCE IALRYQLQRG VVVLAKSYNE QRIRQNVQVF EFQLTAEDMK AIDGLDRNLH DATA SEQUENCE YFNSDSFASH PNYPYSDEY 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.825 176.000 -0.292 0.000 1.003 5 Q CA 0.000 55.581 55.803 -0.370 0.000 1.022 5 Q CB 0.000 28.436 28.738 -0.504 0.000 1.108 6 Q N 0.057 119.624 119.800 -0.388 0.000 2.337 6 Q HA 0.357 4.715 4.340 0.030 0.000 0.270 6 Q C -1.196 174.796 176.000 -0.014 0.000 1.002 6 Q CA 0.213 55.931 55.803 -0.142 0.000 0.888 6 Q CB 0.794 29.517 28.738 -0.025 0.000 1.222 6 Q HN 0.543 nan 8.270 nan 0.000 0.400 7 C N 2.313 121.629 119.300 0.026 0.000 2.848 7 C HA 0.701 5.179 4.460 0.030 0.000 0.317 7 C C -0.599 174.482 174.990 0.150 0.000 1.260 7 C CA -0.787 58.289 59.018 0.097 0.000 1.656 7 C CB 1.889 29.709 27.740 0.133 0.000 2.174 7 C HN 0.680 nan 8.230 nan 0.000 0.479 8 V N 2.376 122.377 119.914 0.144 0.000 2.540 8 V HA 0.501 4.639 4.120 0.030 0.000 0.302 8 V C -0.388 175.724 176.094 0.031 0.000 1.035 8 V CA -0.455 61.898 62.300 0.089 0.000 0.873 8 V CB 1.542 33.374 31.823 0.015 0.000 0.992 8 V HN 0.866 nan 8.190 nan 0.000 0.428 9 K N 6.412 126.760 120.400 -0.086 0.000 2.312 9 K HA 0.464 4.802 4.320 0.030 0.000 0.287 9 K C -0.535 175.886 176.600 -0.299 0.000 1.062 9 K CA -0.432 55.547 56.287 -0.513 0.000 0.934 9 K CB 0.562 32.730 32.500 -0.555 0.000 1.027 9 K HN 0.721 nan 8.250 nan 0.000 0.478 10 L N 3.171 124.222 121.223 -0.288 0.000 2.456 10 L HA 0.110 4.467 4.340 0.030 0.000 0.257 10 L C 1.360 178.147 176.870 -0.139 0.000 1.162 10 L CA -0.652 54.105 54.840 -0.138 0.000 0.808 10 L CB 0.386 42.420 42.059 -0.042 0.000 1.136 10 L HN 0.762 nan 8.230 nan 0.000 0.466 11 N N -1.317 117.337 118.700 -0.076 0.000 2.626 11 N HA -0.151 4.607 4.740 0.030 0.000 0.193 11 N C 0.502 175.983 175.510 -0.050 0.000 1.213 11 N CA 0.541 53.555 53.050 -0.060 0.000 0.914 11 N CB -0.256 38.213 38.487 -0.029 0.000 0.994 11 N HN 0.545 nan 8.380 nan 0.000 0.447 12 D N -1.092 119.263 120.400 -0.075 0.000 2.338 12 D HA 0.172 4.829 4.640 0.030 0.000 0.208 12 D C 1.436 177.597 176.300 -0.233 0.000 0.997 12 D CA 1.118 55.059 54.000 -0.099 0.000 0.880 12 D CB 0.096 40.891 40.800 -0.007 0.000 0.980 12 D HN 0.347 nan 8.370 nan 0.000 0.509 13 G N -0.465 108.179 108.800 -0.261 0.000 2.232 13 G HA2 -0.210 3.767 3.960 0.030 0.000 0.226 13 G HA3 -0.210 3.767 3.960 0.030 0.000 0.226 13 G C 0.427 175.085 174.900 -0.404 0.000 0.996 13 G CA 0.003 44.907 45.100 -0.327 0.000 0.626 13 G HN 0.362 nan 8.290 nan 0.000 0.509 14 H N -0.499 118.451 119.070 -0.199 0.000 2.603 14 H HA 0.646 5.220 4.556 0.029 0.000 0.370 14 H C -0.246 174.923 175.328 -0.265 0.000 1.225 14 H CA -0.063 55.936 56.048 -0.082 0.000 1.410 14 H CB 0.511 30.298 29.762 0.041 0.000 1.495 14 H HN 0.128 nan 8.280 nan 0.000 0.602 15 F N 0.711 120.800 119.950 0.231 0.000 2.508 15 F HA 0.327 4.872 4.527 0.030 0.000 0.325 15 F C 0.447 176.252 175.800 0.008 0.000 1.090 15 F CA -0.630 57.428 58.000 0.096 0.000 0.945 15 F CB 1.556 40.596 39.000 0.067 0.000 1.156 15 F HN 0.190 nan 8.300 nan 0.000 0.463 16 M N 5.524 125.102 119.600 -0.036 0.000 2.253 16 M HA 0.531 5.029 4.480 0.030 0.000 0.314 16 M C -2.917 173.247 176.300 -0.228 0.000 1.019 16 M CA -1.989 52.978 55.300 -0.556 0.000 0.932 16 M CB 2.251 34.456 32.600 -0.658 0.000 1.606 16 M HN 0.170 nan 8.290 nan 0.000 0.430 17 P HA 0.003 nan 4.420 nan 0.000 0.267 17 P C 0.844 178.236 177.300 0.154 0.000 1.205 17 P CA -0.325 62.813 63.100 0.062 0.000 0.765 17 P CB 0.545 32.334 31.700 0.148 0.000 0.828 18 V N 2.426 122.427 119.914 0.145 0.000 3.241 18 V HA -0.020 4.117 4.120 0.030 0.000 0.269 18 V C 0.619 176.786 176.094 0.121 0.000 1.151 18 V CA 1.184 63.563 62.300 0.131 0.000 1.158 18 V CB -0.720 31.183 31.823 0.134 0.000 0.764 18 V HN 0.400 nan 8.190 nan 0.000 0.508 19 L N 1.499 122.835 121.223 0.188 0.000 2.349 19 L HA 0.858 5.216 4.340 0.030 0.000 0.278 19 L C 0.111 177.070 176.870 0.149 0.000 0.996 19 L CA 0.093 55.010 54.840 0.130 0.000 0.825 19 L CB 1.250 43.401 42.059 0.152 0.000 1.243 19 L HN 0.333 nan 8.230 nan 0.000 0.412 20 G N 2.951 111.765 108.800 0.024 0.000 2.481 20 G HA2 0.449 4.427 3.960 0.030 0.000 0.315 20 G HA3 0.449 4.427 3.960 0.030 0.000 0.315 20 G C -1.796 173.274 174.900 0.283 0.000 1.231 20 G CA -0.474 44.574 45.100 -0.086 0.000 0.968 20 G HN 0.434 nan 8.290 nan 0.000 0.482 21 F N 1.948 121.937 119.950 0.064 0.000 2.405 21 F HA 0.619 5.164 4.527 0.030 0.000 0.355 21 F C 0.646 176.404 175.800 -0.070 0.000 1.121 21 F CA -1.172 56.673 58.000 -0.258 0.000 1.112 21 F CB 1.207 39.873 39.000 -0.558 0.000 1.126 21 F HN 0.516 nan 8.300 nan 0.000 0.481 22 G N 3.171 111.612 108.800 -0.600 0.000 2.355 22 G HA2 0.350 4.328 3.960 0.030 0.000 0.276 22 G HA3 0.350 4.328 3.960 0.030 0.000 0.276 22 G C 0.580 175.051 174.900 -0.714 0.000 1.198 22 G CA 0.061 44.895 45.100 -0.443 0.000 0.876 22 G HN 0.849 nan 8.290 nan 0.000 0.478 23 T N -0.133 114.241 114.554 -0.300 0.000 3.069 23 T HA 0.107 4.475 4.350 0.030 0.000 0.252 23 T C 0.530 175.202 174.700 -0.047 0.000 1.053 23 T CA -0.323 61.705 62.100 -0.121 0.000 0.964 23 T CB -0.266 68.674 68.868 0.120 0.000 1.005 23 T HN 0.372 nan 8.240 nan 0.000 0.532 24 Y N 2.537 122.609 120.300 -0.379 0.000 2.526 24 Y HA 0.469 5.036 4.550 0.029 0.000 0.330 24 Y C 0.023 175.644 175.900 -0.464 0.000 1.156 24 Y CA -0.583 57.170 58.100 -0.578 0.000 1.419 24 Y CB 0.204 38.088 38.460 -0.960 0.000 1.250 24 Y HN 0.391 nan 8.280 nan 0.000 0.540 25 A N 8.418 130.471 122.820 -1.278 0.000 2.449 25 A HA 0.629 4.967 4.320 0.030 0.000 0.302 25 A C -2.833 174.133 177.584 -1.030 0.000 1.048 25 A CA -1.935 49.511 52.037 -0.985 0.000 0.708 25 A CB 1.180 19.619 19.000 -0.935 0.000 1.274 25 A HN 0.567 nan 8.150 nan 0.000 0.410 26 P HA 0.171 nan 4.420 nan 0.000 0.270 26 P C -2.094 175.104 177.300 -0.171 0.000 1.227 26 P CA -0.879 62.127 63.100 -0.157 0.000 0.788 26 P CB 0.035 31.753 31.700 0.029 0.000 0.926 27 P HA -0.178 nan 4.420 nan 0.000 0.218 27 P C 1.077 178.364 177.300 -0.022 0.000 1.146 27 P CA 1.577 64.661 63.100 -0.027 0.000 0.813 27 P CB -0.088 31.636 31.700 0.040 0.000 0.778 28 E N -1.096 119.097 120.200 -0.011 0.000 2.268 28 E HA -0.038 4.330 4.350 0.030 0.000 0.195 28 E C 0.398 176.987 176.600 -0.018 0.000 0.995 28 E CA 0.364 56.761 56.400 -0.005 0.000 0.836 28 E CB -0.576 29.128 29.700 0.006 0.000 0.763 28 E HN 0.081 nan 8.360 nan 0.000 0.491 29 V N 3.923 123.807 119.914 -0.050 0.000 2.455 29 V HA 0.117 4.254 4.120 0.030 0.000 0.273 29 V C -2.032 174.058 176.094 -0.006 0.000 1.045 29 V CA -1.754 60.524 62.300 -0.036 0.000 0.976 29 V CB 0.525 32.290 31.823 -0.097 0.000 0.993 29 V HN 0.083 nan 8.190 nan 0.000 0.475 30 P HA 0.089 nan 4.420 nan 0.000 0.265 30 P C 0.329 177.652 177.300 0.038 0.000 1.187 30 P CA -0.178 62.937 63.100 0.025 0.000 0.766 30 P CB 0.849 32.566 31.700 0.028 0.000 0.820 31 R N 1.894 122.409 120.500 0.026 0.000 2.193 31 R HA -0.103 4.255 4.340 0.030 0.000 0.229 31 R C 2.313 178.635 176.300 0.036 0.000 1.110 31 R CA 1.795 57.915 56.100 0.032 0.000 0.988 31 R CB -0.891 29.421 30.300 0.020 0.000 0.871 31 R HN 0.600 nan 8.270 nan 0.000 0.458 32 S N -0.131 115.585 115.700 0.027 0.000 2.419 32 S HA -0.175 4.313 4.470 0.030 0.000 0.233 32 S C 1.836 176.442 174.600 0.010 0.000 1.016 32 S CA 1.141 59.350 58.200 0.015 0.000 0.974 32 S CB -0.139 63.067 63.200 0.011 0.000 0.786 32 S HN 0.165 nan 8.310 nan 0.000 0.492 33 K N 2.170 122.592 120.400 0.038 0.000 2.057 33 K HA 0.098 4.436 4.320 0.030 0.000 0.207 33 K C 2.232 178.777 176.600 -0.092 0.000 1.049 33 K CA 1.183 57.486 56.287 0.026 0.000 0.931 33 K CB -0.813 31.790 32.500 0.172 0.000 0.714 33 K HN 0.402 nan 8.250 nan 0.000 0.440 34 A N 0.646 123.468 122.820 0.003 0.000 1.940 34 A HA -0.152 4.186 4.320 0.030 0.000 0.219 34 A C 2.040 179.587 177.584 -0.060 0.000 1.176 34 A CA 1.642 53.653 52.037 -0.043 0.000 0.631 34 A CB -0.685 18.376 19.000 0.101 0.000 0.814 34 A HN 0.389 nan 8.150 nan 0.000 0.446 35 L N 0.309 121.513 121.223 -0.032 0.000 2.005 35 L HA -0.146 4.211 4.340 0.030 0.000 0.207 35 L C 2.329 179.160 176.870 -0.065 0.000 1.072 35 L CA 2.839 57.660 54.840 -0.031 0.000 0.744 35 L CB -0.804 41.244 42.059 -0.019 0.000 0.895 35 L HN 0.616 nan 8.230 nan 0.000 0.433 36 E N -0.241 119.912 120.200 -0.078 0.000 2.038 36 E HA -0.225 4.143 4.350 0.030 0.000 0.195 36 E C 2.051 178.568 176.600 -0.138 0.000 1.000 36 E CA 2.586 58.932 56.400 -0.090 0.000 0.803 36 E CB -0.339 29.319 29.700 -0.071 0.000 0.750 36 E HN 0.499 nan 8.360 nan 0.000 0.448 37 V N -0.773 119.009 119.914 -0.220 0.000 2.626 37 V HA -0.122 4.016 4.120 0.030 0.000 0.252 37 V C 2.175 178.084 176.094 -0.309 0.000 1.067 37 V CA 2.012 64.147 62.300 -0.276 0.000 1.081 37 V CB -0.923 30.623 31.823 -0.462 0.000 0.686 37 V HN 0.170 nan 8.190 nan 0.000 0.468 38 T N 0.240 114.680 114.554 -0.190 0.000 2.821 38 T HA -0.083 4.284 4.350 0.030 0.000 0.267 38 T C 1.876 176.452 174.700 -0.206 0.000 1.046 38 T CA 1.852 63.845 62.100 -0.179 0.000 1.139 38 T CB -0.252 68.630 68.868 0.024 0.000 0.871 38 T HN 0.576 nan 8.240 nan 0.000 0.454 39 K N 0.873 121.189 120.400 -0.140 0.000 2.057 39 K HA 0.058 4.396 4.320 0.030 0.000 0.206 39 K C 2.272 178.798 176.600 -0.123 0.000 1.050 39 K CA 0.938 57.164 56.287 -0.102 0.000 0.935 39 K CB -0.404 32.053 32.500 -0.072 0.000 0.715 39 K HN 0.304 nan 8.250 nan 0.000 0.439 40 L N 0.701 121.829 121.223 -0.157 0.000 2.042 40 L HA -0.213 4.145 4.340 0.030 0.000 0.210 40 L C 2.654 179.420 176.870 -0.173 0.000 1.076 40 L CA 1.206 55.963 54.840 -0.139 0.000 0.749 40 L CB -0.665 41.312 42.059 -0.137 0.000 0.893 40 L HN 0.215 nan 8.230 nan 0.000 0.432 41 A N 0.284 122.871 122.820 -0.390 0.000 1.877 41 A HA -0.187 4.151 4.320 0.030 0.000 0.216 41 A C 2.199 179.754 177.584 -0.049 0.000 1.186 41 A CA 1.578 53.337 52.037 -0.464 0.000 0.620 41 A CB -0.647 17.429 19.000 -1.540 0.000 0.822 41 A HN 0.342 nan 8.150 nan 0.000 0.443 42 I N -0.386 120.135 120.570 -0.083 0.000 2.226 42 I HA -0.258 3.929 4.170 0.030 0.000 0.245 42 I C 2.441 178.576 176.117 0.030 0.000 1.100 42 I CA 1.601 62.916 61.300 0.025 0.000 1.374 42 I CB -0.364 37.639 38.000 0.005 0.000 1.057 42 I HN 0.421 nan 8.210 nan 0.000 0.413 43 E N 0.772 120.970 120.200 -0.003 0.000 2.153 43 E HA -0.197 4.171 4.350 0.030 0.000 0.194 43 E C 2.261 178.874 176.600 0.022 0.000 0.988 43 E CA 1.220 57.622 56.400 0.002 0.000 0.811 43 E CB -0.196 29.496 29.700 -0.014 0.000 0.746 43 E HN 0.525 nan 8.360 nan 0.000 0.466 44 A N -0.023 122.826 122.820 0.049 0.000 2.066 44 A HA 0.121 4.459 4.320 0.030 0.000 0.218 44 A C 1.909 179.519 177.584 0.044 0.000 1.157 44 A CA 1.362 53.442 52.037 0.072 0.000 0.670 44 A CB -0.093 18.996 19.000 0.148 0.000 0.804 44 A HN 0.390 nan 8.150 nan 0.000 0.453 45 G N -2.976 105.859 108.800 0.058 0.000 2.318 45 G HA2 -0.101 3.877 3.960 0.030 0.000 0.172 45 G HA3 -0.101 3.877 3.960 0.030 0.000 0.172 45 G C 0.015 174.924 174.900 0.015 0.000 1.002 45 G CA -0.308 44.793 45.100 0.001 0.000 0.697 45 G HN 0.225 nan 8.290 nan 0.000 0.483 46 F N 1.383 121.353 119.950 0.033 0.000 2.572 46 F HA 0.518 5.063 4.527 0.030 0.000 0.370 46 F C 1.730 177.590 175.800 0.100 0.000 1.103 46 F CA 0.226 58.275 58.000 0.083 0.000 1.286 46 F CB 0.872 39.895 39.000 0.037 0.000 1.105 46 F HN -0.107 nan 8.300 nan 0.000 0.583 47 R N 0.786 121.488 120.500 0.336 0.000 2.453 47 R HA 0.059 4.417 4.340 0.030 0.000 0.233 47 R C -0.367 176.167 176.300 0.390 0.000 0.895 47 R CA -0.063 56.204 56.100 0.279 0.000 1.028 47 R CB -0.234 30.175 30.300 0.182 0.000 1.255 47 R HN 0.682 nan 8.270 nan 0.000 0.571 48 H N 0.334 119.608 119.070 0.339 0.000 2.519 48 H HA 0.499 5.073 4.556 0.029 0.000 0.316 48 H C -0.732 174.834 175.328 0.396 0.000 1.065 48 H CA -0.373 55.895 56.048 0.367 0.000 1.264 48 H CB 0.624 30.528 29.762 0.237 0.000 1.413 48 H HN -0.124 nan 8.280 nan 0.000 0.465 49 I N 4.870 125.846 120.570 0.676 0.000 2.439 49 I HA 0.091 4.279 4.170 0.030 0.000 0.285 49 I C -0.826 175.505 176.117 0.357 0.000 1.021 49 I CA -0.569 61.031 61.300 0.500 0.000 1.091 49 I CB 1.856 40.128 38.000 0.454 0.000 1.242 49 I HN 0.673 nan 8.210 nan 0.000 0.439 50 D N 4.681 125.236 120.400 0.258 0.000 2.317 50 D HA 0.488 5.146 4.640 0.030 0.000 0.234 50 D C -0.498 175.865 176.300 0.106 0.000 1.112 50 D CA 0.152 54.234 54.000 0.137 0.000 0.840 50 D CB 1.154 42.038 40.800 0.140 0.000 1.078 50 D HN 0.430 nan 8.370 nan 0.000 0.486 51 S N 2.241 117.899 115.700 -0.071 0.000 2.851 51 S HA 0.973 5.461 4.470 0.030 0.000 0.317 51 S C -1.655 172.678 174.600 -0.444 0.000 1.144 51 S CA -0.138 58.034 58.200 -0.046 0.000 0.862 51 S CB 1.240 64.464 63.200 0.040 0.000 1.259 51 S HN 0.768 nan 8.310 nan 0.000 0.564 52 A N -0.199 122.258 122.820 -0.606 0.000 2.569 52 A HA 0.425 4.762 4.320 0.030 0.000 0.292 52 A C 0.167 177.582 177.584 -0.283 0.000 1.032 52 A CA -0.146 51.534 52.037 -0.596 0.000 0.669 52 A CB -0.247 18.099 19.000 -1.089 0.000 1.290 52 A HN 1.001 nan 8.150 nan 0.000 0.422 53 H N 0.494 119.509 119.070 -0.093 0.000 2.352 53 H HA -0.159 4.414 4.556 0.030 0.000 0.299 53 H C 1.663 176.974 175.328 -0.028 0.000 1.097 53 H CA 2.509 58.569 56.048 0.021 0.000 1.311 53 H CB 0.227 30.080 29.762 0.151 0.000 1.377 53 H HN 0.561 nan 8.280 nan 0.000 0.504 54 L N 0.904 121.995 121.223 -0.219 0.000 2.191 54 L HA -0.199 4.159 4.340 0.030 0.000 0.212 54 L C 1.864 178.732 176.870 -0.004 0.000 1.103 54 L CA 1.346 55.967 54.840 -0.365 0.000 0.769 54 L CB -0.758 40.925 42.059 -0.627 0.000 0.908 54 L HN 0.343 nan 8.230 nan 0.000 0.438 55 Y N -0.580 119.695 120.300 -0.041 0.000 2.574 55 Y HA -0.155 4.413 4.550 0.030 0.000 0.294 55 Y C 1.256 177.118 175.900 -0.063 0.000 1.142 55 Y CA 0.248 58.375 58.100 0.044 0.000 1.314 55 Y CB -0.431 38.087 38.460 0.097 0.000 0.991 55 Y HN 0.411 nan 8.280 nan 0.000 0.555 56 N N 1.753 120.479 118.700 0.044 0.000 2.725 56 N HA -0.234 4.524 4.740 0.030 0.000 0.251 56 N C -0.240 175.291 175.510 0.035 0.000 1.031 56 N CA 0.567 53.613 53.050 -0.006 0.000 0.720 56 N CB -0.801 37.669 38.487 -0.027 0.000 0.930 56 N HN 0.631 nan 8.380 nan 0.000 0.543 57 N N -1.497 117.253 118.700 0.084 0.000 1.938 57 N HA 0.034 4.792 4.740 0.030 0.000 0.225 57 N C 0.484 176.067 175.510 0.120 0.000 1.400 57 N CA -0.045 53.063 53.050 0.098 0.000 0.772 57 N CB -0.067 38.492 38.487 0.119 0.000 1.124 57 N HN 0.311 nan 8.380 nan 0.000 0.513 58 E N 0.799 121.076 120.200 0.128 0.000 2.160 58 E HA -0.255 4.113 4.350 0.030 0.000 0.195 58 E C 1.229 177.874 176.600 0.074 0.000 0.991 58 E CA 1.510 58.002 56.400 0.154 0.000 0.810 58 E CB 0.119 29.922 29.700 0.172 0.000 0.742 58 E HN 0.638 nan 8.360 nan 0.000 0.466 59 E N 1.018 121.247 120.200 0.049 0.000 2.072 59 E HA -0.238 4.130 4.350 0.030 0.000 0.191 59 E C 1.962 178.566 176.600 0.006 0.000 0.985 59 E CA 1.307 57.715 56.400 0.013 0.000 0.801 59 E CB 0.093 29.802 29.700 0.016 0.000 0.750 59 E HN 0.072 nan 8.360 nan 0.000 0.452 60 Q N -0.131 119.686 119.800 0.027 0.000 2.083 60 Q HA -0.032 4.326 4.340 0.030 0.000 0.198 60 Q C 2.253 178.268 176.000 0.026 0.000 0.969 60 Q CA 1.441 57.258 55.803 0.023 0.000 0.838 60 Q CB -0.131 28.627 28.738 0.034 0.000 0.900 60 Q HN 0.199 nan 8.270 nan 0.000 0.436 61 V N 0.007 119.960 119.914 0.065 0.000 2.358 61 V HA -0.187 3.950 4.120 0.030 0.000 0.246 61 V C 2.063 178.156 176.094 -0.002 0.000 1.047 61 V CA 1.953 64.310 62.300 0.095 0.000 1.035 61 V CB -1.146 30.817 31.823 0.234 0.000 0.658 61 V HN 0.535 nan 8.190 nan 0.000 0.452 62 G N -0.637 108.118 108.800 -0.075 0.000 2.408 62 G HA2 -0.177 3.800 3.960 0.030 0.000 0.217 62 G HA3 -0.177 3.800 3.960 0.030 0.000 0.217 62 G C 1.618 176.448 174.900 -0.116 0.000 1.150 62 G CA 0.657 45.647 45.100 -0.184 0.000 0.776 62 G HN 0.435 nan 8.290 nan 0.000 0.542 63 L N 0.558 121.741 121.223 -0.067 0.000 2.046 63 L HA -0.089 4.269 4.340 0.030 0.000 0.208 63 L C 3.409 180.251 176.870 -0.047 0.000 1.077 63 L CA 1.062 55.871 54.840 -0.051 0.000 0.747 63 L CB -0.317 41.723 42.059 -0.032 0.000 0.896 63 L HN 0.330 nan 8.230 nan 0.000 0.432 64 A N 0.146 122.944 122.820 -0.037 0.000 1.902 64 A HA -0.202 4.136 4.320 0.030 0.000 0.217 64 A C 2.153 179.714 177.584 -0.038 0.000 1.181 64 A CA 1.559 53.577 52.037 -0.033 0.000 0.623 64 A CB -0.631 18.356 19.000 -0.021 0.000 0.818 64 A HN 0.370 nan 8.150 nan 0.000 0.443 65 I N -1.264 119.276 120.570 -0.050 0.000 2.226 65 I HA -0.239 3.949 4.170 0.030 0.000 0.245 65 I C 2.780 178.858 176.117 -0.066 0.000 1.100 65 I CA 1.340 62.604 61.300 -0.059 0.000 1.374 65 I CB -0.288 37.647 38.000 -0.109 0.000 1.057 65 I HN 0.275 nan 8.210 nan 0.000 0.413 66 R N 0.183 120.635 120.500 -0.079 0.000 2.096 66 R HA -0.124 4.234 4.340 0.030 0.000 0.235 66 R C 2.505 178.777 176.300 -0.048 0.000 1.127 66 R CA 1.603 57.662 56.100 -0.069 0.000 0.968 66 R CB -0.119 30.138 30.300 -0.072 0.000 0.861 66 R HN 0.286 nan 8.270 nan 0.000 0.440 67 S N 0.537 116.211 115.700 -0.042 0.000 2.355 67 S HA -0.070 4.417 4.470 0.030 0.000 0.222 67 S C 1.589 176.172 174.600 -0.028 0.000 1.031 67 S CA 1.054 59.234 58.200 -0.033 0.000 0.993 67 S CB 0.023 63.204 63.200 -0.032 0.000 0.859 67 S HN 0.182 nan 8.310 nan 0.000 0.453 68 K N 1.162 121.545 120.400 -0.028 0.000 2.365 68 K HA 0.207 4.545 4.320 0.030 0.000 0.199 68 K C 1.717 178.306 176.600 -0.017 0.000 1.045 68 K CA 0.505 56.780 56.287 -0.020 0.000 0.962 68 K CB -0.408 32.082 32.500 -0.016 0.000 0.759 68 K HN 0.422 nan 8.250 nan 0.000 0.469 69 I N 0.398 120.954 120.570 -0.024 0.000 2.400 69 I HA -0.148 4.040 4.170 0.030 0.000 0.248 69 I C 2.246 178.351 176.117 -0.020 0.000 1.109 69 I CA 0.690 61.977 61.300 -0.022 0.000 1.425 69 I CB -0.268 37.713 38.000 -0.032 0.000 1.094 69 I HN -0.006 nan 8.210 nan 0.000 0.425 70 A N 1.433 124.239 122.820 -0.023 0.000 1.902 70 A HA -0.258 4.079 4.320 0.030 0.000 0.217 70 A C 1.672 179.246 177.584 -0.016 0.000 1.181 70 A CA 2.212 54.237 52.037 -0.020 0.000 0.623 70 A CB -0.764 18.223 19.000 -0.023 0.000 0.818 70 A HN 0.596 nan 8.150 nan 0.000 0.443 71 D N -1.812 118.578 120.400 -0.016 0.000 2.324 71 D HA 0.293 4.951 4.640 0.030 0.000 0.235 71 D C 1.090 177.384 176.300 -0.011 0.000 1.095 71 D CA 0.792 54.784 54.000 -0.013 0.000 0.871 71 D CB -0.815 39.976 40.800 -0.014 0.000 0.906 71 D HN 0.762 nan 8.370 nan 0.000 0.522 72 G N -0.437 108.357 108.800 -0.011 0.000 2.166 72 G HA2 -0.383 3.594 3.960 0.030 0.000 0.260 72 G HA3 -0.383 3.594 3.960 0.030 0.000 0.260 72 G C 1.289 176.185 174.900 -0.007 0.000 0.986 72 G CA 0.584 45.678 45.100 -0.008 0.000 0.683 72 G HN 0.357 nan 8.290 nan 0.000 0.527 73 S N -1.441 114.255 115.700 -0.007 0.000 2.383 73 S HA 0.287 4.774 4.470 0.030 0.000 0.227 73 S C 1.158 175.758 174.600 0.000 0.000 1.026 73 S CA 1.575 59.772 58.200 -0.004 0.000 0.981 73 S CB -0.014 63.183 63.200 -0.005 0.000 0.818 73 S HN 1.759 nan 8.310 nan 0.000 0.472 74 V N -2.317 117.597 119.914 0.001 0.000 3.232 74 V HA 0.621 4.758 4.120 0.030 0.000 0.303 74 V C -1.540 174.557 176.094 0.005 0.000 1.311 74 V CA -1.336 60.968 62.300 0.008 0.000 1.061 74 V CB 1.945 33.779 31.823 0.019 0.000 1.085 74 V HN -0.204 nan 8.190 nan 0.000 0.447 75 K N 0.340 120.747 120.400 0.012 0.000 2.221 75 K HA 0.541 4.879 4.320 0.030 0.000 0.243 75 K C 0.625 177.236 176.600 0.018 0.000 0.968 75 K CA -0.955 55.339 56.287 0.012 0.000 0.846 75 K CB 2.470 34.980 32.500 0.017 0.000 1.141 75 K HN 0.799 nan 8.250 nan 0.000 0.434 76 R N 2.085 122.592 120.500 0.011 0.000 2.103 76 R HA -0.173 4.185 4.340 0.030 0.000 0.242 76 R C 1.600 177.934 176.300 0.056 0.000 1.142 76 R CA 2.186 58.287 56.100 0.002 0.000 0.960 76 R CB -0.194 30.097 30.300 -0.014 0.000 0.858 76 R HN 0.719 nan 8.270 nan 0.000 0.439 77 E N -0.344 119.909 120.200 0.087 0.000 2.472 77 E HA -0.171 4.197 4.350 0.030 0.000 0.200 77 E C 0.271 176.933 176.600 0.102 0.000 1.046 77 E CA 1.145 57.614 56.400 0.116 0.000 0.871 77 E CB -0.094 29.660 29.700 0.089 0.000 0.806 77 E HN 0.443 nan 8.360 nan 0.000 0.533 78 D N 0.561 121.009 120.400 0.080 0.000 2.333 78 D HA 0.110 4.768 4.640 0.030 0.000 0.208 78 D C 0.588 176.959 176.300 0.118 0.000 0.984 78 D CA 0.197 54.245 54.000 0.081 0.000 0.873 78 D CB 0.540 41.371 40.800 0.052 0.000 0.935 78 D HN 0.179 nan 8.370 nan 0.000 0.521 79 I N 0.936 121.577 120.570 0.119 0.000 2.385 79 I HA 0.194 4.382 4.170 0.030 0.000 0.294 79 I C -0.405 175.832 176.117 0.201 0.000 0.988 79 I CA -0.696 60.698 61.300 0.156 0.000 1.265 79 I CB 1.059 39.117 38.000 0.097 0.000 1.388 79 I HN -0.214 nan 8.210 nan 0.000 0.480 80 F N 7.990 128.001 119.950 0.101 0.000 2.325 80 F HA 0.321 4.866 4.527 0.030 0.000 0.369 80 F C -0.725 175.120 175.800 0.076 0.000 1.095 80 F CA -0.676 57.346 58.000 0.036 0.000 1.082 80 F CB 0.543 39.490 39.000 -0.088 0.000 1.289 80 F HN 0.347 nan 8.300 nan 0.000 0.462 81 Y N 5.378 125.543 120.300 -0.225 0.000 2.328 81 Y HA 0.500 5.067 4.550 0.029 0.000 0.337 81 Y C -0.205 175.582 175.900 -0.189 0.000 1.008 81 Y CA -0.441 57.593 58.100 -0.109 0.000 1.129 81 Y CB 1.214 39.595 38.460 -0.133 0.000 1.185 81 Y HN 0.593 nan 8.280 nan 0.000 0.476 82 T N 3.013 117.197 114.554 -0.616 0.000 2.863 82 T HA 0.658 5.026 4.350 0.030 0.000 0.285 82 T C -0.934 173.398 174.700 -0.613 0.000 1.009 82 T CA -0.544 61.292 62.100 -0.441 0.000 0.989 82 T CB 1.565 70.392 68.868 -0.067 0.000 1.004 82 T HN 0.636 nan 8.240 nan 0.000 0.455 83 S N 1.714 117.252 115.700 -0.270 0.000 2.709 83 S HA 0.782 5.270 4.470 0.030 0.000 0.302 83 S C -1.501 173.067 174.600 -0.054 0.000 1.127 83 S CA -0.863 57.266 58.200 -0.118 0.000 0.905 83 S CB 1.122 64.409 63.200 0.145 0.000 1.151 83 S HN 0.850 nan 8.310 nan 0.000 0.510 84 K N 1.316 121.643 120.400 -0.122 0.000 2.464 84 K HA 0.450 4.788 4.320 0.030 0.000 0.253 84 K C -1.575 174.943 176.600 -0.136 0.000 0.933 84 K CA -0.805 55.300 56.287 -0.303 0.000 0.801 84 K CB 1.946 34.167 32.500 -0.466 0.000 1.271 84 K HN 0.448 nan 8.250 nan 0.000 0.430 85 L N 3.270 124.263 121.223 -0.384 0.000 2.315 85 L HA 0.229 4.587 4.340 0.030 0.000 0.283 85 L C -0.335 176.764 176.870 0.381 0.000 1.089 85 L CA -0.018 54.818 54.840 -0.008 0.000 0.833 85 L CB 0.227 42.194 42.059 -0.152 0.000 1.170 85 L HN 0.660 nan 8.230 nan 0.000 0.442 86 W N 4.744 126.261 121.300 0.362 0.000 2.150 86 W HA 0.039 4.718 4.660 0.031 0.000 0.341 86 W C 0.819 177.434 176.519 0.160 0.000 1.276 86 W CA -0.377 57.153 57.345 0.307 0.000 1.238 86 W CB 1.101 30.810 29.460 0.416 0.000 1.128 86 W HN 0.751 nan 8.180 nan 0.000 0.581 87 S N 1.793 116.717 115.700 -1.292 0.000 2.493 87 S HA -0.207 4.281 4.470 0.030 0.000 0.243 87 S C 1.576 175.514 174.600 -1.105 0.000 0.991 87 S CA 1.591 58.928 58.200 -1.439 0.000 0.957 87 S CB -0.254 62.014 63.200 -1.555 0.000 0.756 87 S HN 0.657 nan 8.310 nan 0.000 0.521 88 T N 0.287 114.303 114.554 -0.895 0.000 3.129 88 T HA 0.211 4.579 4.350 0.030 0.000 0.251 88 T C 0.118 174.409 174.700 -0.681 0.000 1.117 88 T CA 0.131 61.820 62.100 -0.686 0.000 1.034 88 T CB -0.346 68.154 68.868 -0.614 0.000 0.968 88 T HN 0.412 nan 8.240 nan 0.000 0.526 89 F N -0.109 119.812 119.950 -0.048 0.000 2.850 89 F HA 0.427 4.975 4.527 0.036 0.000 0.329 89 F C 1.475 177.372 175.800 0.160 0.000 1.182 89 F CA -0.722 57.321 58.000 0.071 0.000 1.270 89 F CB 0.088 39.148 39.000 0.101 0.000 0.979 89 F HN 0.282 nan 8.300 nan 0.000 0.506 90 H N -0.130 118.991 119.070 0.085 0.000 2.462 90 H HA 0.094 4.668 4.556 0.030 0.000 0.292 90 H C 0.965 176.345 175.328 0.087 0.000 1.049 90 H CA 0.092 56.182 56.048 0.070 0.000 1.334 90 H CB 0.320 30.086 29.762 0.007 0.000 1.404 90 H HN 0.068 nan 8.280 nan 0.000 0.544 91 R N 2.233 122.857 120.500 0.207 0.000 2.502 91 R HA -0.054 4.304 4.340 0.030 0.000 0.292 91 R C -1.613 174.768 176.300 0.136 0.000 0.998 91 R CA -1.193 54.992 56.100 0.142 0.000 1.056 91 R CB 0.237 30.605 30.300 0.113 0.000 0.939 91 R HN 0.274 nan 8.270 nan 0.000 0.411 92 P HA -0.291 nan 4.420 nan 0.000 0.220 92 P C 0.884 178.228 177.300 0.074 0.000 1.155 92 P CA 1.605 64.754 63.100 0.082 0.000 0.880 92 P CB 0.093 31.830 31.700 0.063 0.000 0.790 93 E N 0.197 120.441 120.200 0.074 0.000 2.427 93 E HA -0.084 4.284 4.350 0.030 0.000 0.196 93 E C 1.755 178.400 176.600 0.075 0.000 1.028 93 E CA 0.692 57.130 56.400 0.063 0.000 0.864 93 E CB -0.841 28.893 29.700 0.057 0.000 0.813 93 E HN 0.337 nan 8.360 nan 0.000 0.514 94 L N 0.658 121.951 121.223 0.116 0.000 2.585 94 L HA 0.099 4.456 4.340 0.030 0.000 0.226 94 L C 2.189 179.123 176.870 0.107 0.000 1.113 94 L CA -0.184 54.744 54.840 0.146 0.000 0.876 94 L CB 0.197 42.431 42.059 0.291 0.000 1.072 94 L HN -0.096 nan 8.230 nan 0.000 0.468 95 V N 0.487 120.466 119.914 0.108 0.000 2.229 95 V HA -0.278 3.860 4.120 0.030 0.000 0.243 95 V C 2.686 178.806 176.094 0.044 0.000 1.042 95 V CA 2.087 64.455 62.300 0.113 0.000 1.000 95 V CB -0.517 31.374 31.823 0.113 0.000 0.637 95 V HN 0.462 nan 8.190 nan 0.000 0.446 96 R N 0.765 121.267 120.500 0.002 0.000 2.083 96 R HA -0.163 4.195 4.340 0.030 0.000 0.237 96 R C -0.111 176.135 176.300 -0.089 0.000 1.137 96 R CA 2.181 58.249 56.100 -0.054 0.000 0.951 96 R CB -1.436 28.836 30.300 -0.046 0.000 0.851 96 R HN 0.434 nan 8.270 nan 0.000 0.434 97 P HA -0.101 nan 4.420 nan 0.000 0.218 97 P C 0.674 177.859 177.300 -0.192 0.000 1.148 97 P CA 1.936 64.973 63.100 -0.105 0.000 0.822 97 P CB -0.059 31.601 31.700 -0.066 0.000 0.784 98 A N -0.571 122.099 122.820 -0.252 0.000 1.873 98 A HA -0.158 4.180 4.320 0.030 0.000 0.215 98 A C 2.100 179.540 177.584 -0.240 0.000 1.186 98 A CA 1.356 53.139 52.037 -0.424 0.000 0.616 98 A CB -1.634 17.080 19.000 -0.477 0.000 0.823 98 A HN 0.150 nan 8.150 nan 0.000 0.442 99 L N 0.399 121.499 121.223 -0.206 0.000 2.017 99 L HA -0.145 4.212 4.340 0.030 0.000 0.208 99 L C 2.100 178.810 176.870 -0.267 0.000 1.073 99 L CA 2.430 57.023 54.840 -0.411 0.000 0.745 99 L CB -0.937 40.736 42.059 -0.643 0.000 0.894 99 L HN 0.537 nan 8.230 nan 0.000 0.432 100 E N -0.701 119.381 120.200 -0.197 0.000 2.118 100 E HA -0.269 4.099 4.350 0.030 0.000 0.195 100 E C 1.907 178.439 176.600 -0.114 0.000 0.992 100 E CA 1.277 57.594 56.400 -0.139 0.000 0.804 100 E CB -0.235 29.401 29.700 -0.107 0.000 0.741 100 E HN 0.557 nan 8.360 nan 0.000 0.458 101 N N 0.161 118.785 118.700 -0.128 0.000 2.188 101 N HA -0.090 4.668 4.740 0.030 0.000 0.184 101 N C 1.685 177.166 175.510 -0.049 0.000 1.018 101 N CA 1.177 54.171 53.050 -0.092 0.000 0.858 101 N CB 0.035 38.442 38.487 -0.135 0.000 0.989 101 N HN -0.108 nan 8.380 nan 0.000 0.426 102 S N -0.194 115.473 115.700 -0.054 0.000 2.383 102 S HA -0.006 4.482 4.470 0.030 0.000 0.227 102 S C 1.572 176.167 174.600 -0.010 0.000 1.026 102 S CA 0.411 58.624 58.200 0.022 0.000 0.981 102 S CB -0.205 63.031 63.200 0.061 0.000 0.818 102 S HN 0.216 nan 8.310 nan 0.000 0.472 103 L N 2.010 123.192 121.223 -0.069 0.000 2.046 103 L HA 0.010 4.368 4.340 0.030 0.000 0.208 103 L C 2.257 179.076 176.870 -0.085 0.000 1.077 103 L CA 1.699 56.482 54.840 -0.094 0.000 0.747 103 L CB -0.826 41.166 42.059 -0.112 0.000 0.896 103 L HN 0.242 nan 8.230 nan 0.000 0.432 104 K N -0.696 119.665 120.400 -0.064 0.000 2.097 104 K HA -0.215 4.122 4.320 0.030 0.000 0.205 104 K C 2.163 178.740 176.600 -0.039 0.000 1.050 104 K CA 1.207 57.464 56.287 -0.050 0.000 0.938 104 K CB 0.155 32.632 32.500 -0.039 0.000 0.718 104 K HN 0.002 nan 8.250 nan 0.000 0.442 105 K N 0.361 120.748 120.400 -0.021 0.000 2.025 105 K HA -0.016 4.322 4.320 0.030 0.000 0.207 105 K C 1.741 178.323 176.600 -0.030 0.000 1.049 105 K CA 1.498 57.783 56.287 -0.003 0.000 0.933 105 K CB -0.200 32.324 32.500 0.041 0.000 0.714 105 K HN 0.247 nan 8.250 nan 0.000 0.438 106 A N 0.287 123.070 122.820 -0.061 0.000 2.206 106 A HA -0.059 4.279 4.320 0.030 0.000 0.211 106 A C -0.109 177.374 177.584 -0.169 0.000 1.158 106 A CA 0.685 52.638 52.037 -0.140 0.000 0.761 106 A CB -0.375 18.470 19.000 -0.259 0.000 0.801 106 A HN 0.436 nan 8.150 nan 0.000 0.473 107 Q N -1.658 118.068 119.800 -0.124 0.000 2.463 107 Q HA -0.158 4.200 4.340 0.030 0.000 0.299 107 Q C -0.617 175.287 176.000 -0.159 0.000 1.353 107 Q CA 1.067 56.800 55.803 -0.117 0.000 0.828 107 Q CB -2.425 26.255 28.738 -0.096 0.000 1.157 107 Q HN 0.643 nan 8.270 nan 0.000 0.436 108 L N -0.673 120.435 121.223 -0.192 0.000 2.323 108 L HA 0.455 4.812 4.340 0.030 0.000 0.265 108 L C 0.762 177.525 176.870 -0.177 0.000 1.012 108 L CA -1.020 53.671 54.840 -0.248 0.000 0.820 108 L CB 1.297 43.125 42.059 -0.386 0.000 1.334 108 L HN -0.004 nan 8.230 nan 0.000 0.427 109 D N -0.302 120.000 120.400 -0.164 0.000 2.327 109 D HA 0.054 4.712 4.640 0.030 0.000 0.205 109 D C -0.609 175.722 176.300 0.051 0.000 0.989 109 D CA 1.168 55.152 54.000 -0.027 0.000 0.873 109 D CB 0.522 41.365 40.800 0.072 0.000 0.955 109 D HN 0.427 nan 8.370 nan 0.000 0.515 110 Y N -2.493 117.740 120.300 -0.112 0.000 2.677 110 Y HA 0.542 5.110 4.550 0.029 0.000 0.334 110 Y C -1.501 174.337 175.900 -0.104 0.000 1.196 110 Y CA -1.362 56.665 58.100 -0.123 0.000 1.059 110 Y CB 0.824 39.208 38.460 -0.126 0.000 1.315 110 Y HN -0.356 nan 8.280 nan 0.000 0.455 111 V N 1.757 121.684 119.914 0.021 0.000 2.667 111 V HA 0.227 4.365 4.120 0.030 0.000 0.308 111 V C -0.402 175.705 176.094 0.022 0.000 1.048 111 V CA -0.423 61.885 62.300 0.014 0.000 0.928 111 V CB 1.771 33.623 31.823 0.048 0.000 1.004 111 V HN 0.978 nan 8.190 nan 0.000 0.444 112 D N 2.013 122.293 120.400 -0.201 0.000 2.269 112 D HA 0.093 4.750 4.640 0.030 0.000 0.208 112 D C -0.076 175.899 176.300 -0.541 0.000 0.963 112 D CA 0.959 54.659 54.000 -0.500 0.000 0.864 112 D CB 0.280 40.363 40.800 -1.195 0.000 0.936 112 D HN 0.222 nan 8.370 nan 0.000 0.505 113 L N -0.325 120.676 121.223 -0.370 0.000 2.543 113 L HA 0.386 4.744 4.340 0.030 0.000 0.265 113 L C -2.201 174.690 176.870 0.034 0.000 0.945 113 L CA -1.046 53.722 54.840 -0.121 0.000 0.869 113 L CB 1.587 43.645 42.059 -0.002 0.000 1.294 113 L HN -0.203 nan 8.230 nan 0.000 0.405 114 Y N 5.085 125.331 120.300 -0.090 0.000 2.376 114 Y HA 0.794 5.360 4.550 0.026 0.000 0.340 114 Y C -1.360 174.521 175.900 -0.032 0.000 0.965 114 Y CA -1.115 56.940 58.100 -0.074 0.000 1.078 114 Y CB 1.518 39.932 38.460 -0.076 0.000 1.193 114 Y HN 0.577 nan 8.280 nan 0.000 0.452 115 L N 6.159 127.194 121.223 -0.313 0.000 2.341 115 L HA 0.564 4.922 4.340 0.030 0.000 0.267 115 L C -0.645 176.033 176.870 -0.321 0.000 1.009 115 L CA -1.144 53.554 54.840 -0.236 0.000 0.819 115 L CB 2.442 44.406 42.059 -0.159 0.000 1.323 115 L HN 0.482 nan 8.230 nan 0.000 0.425 116 I N 1.208 121.687 120.570 -0.152 0.000 2.363 116 I HA 0.014 4.202 4.170 0.030 0.000 0.292 116 I C 1.271 177.414 176.117 0.044 0.000 1.075 116 I CA 0.082 61.350 61.300 -0.053 0.000 1.333 116 I CB 0.711 38.705 38.000 -0.010 0.000 1.415 116 I HN 0.703 nan 8.210 nan 0.000 0.502 117 H N 3.846 122.934 119.070 0.029 0.000 2.353 117 H HA -0.123 4.451 4.556 0.030 0.000 0.298 117 H C 0.856 176.231 175.328 0.078 0.000 1.103 117 H CA 1.300 57.398 56.048 0.084 0.000 1.293 117 H CB 0.456 30.376 29.762 0.262 0.000 1.372 117 H HN 0.588 nan 8.280 nan 0.000 0.501 118 S N -1.779 114.057 115.700 0.226 0.000 2.537 118 S HA 0.172 4.660 4.470 0.030 0.000 0.271 118 S C -2.411 172.242 174.600 0.089 0.000 1.148 118 S CA -1.180 57.059 58.200 0.065 0.000 0.868 118 S CB 1.927 64.993 63.200 -0.224 0.000 1.115 118 S HN 0.013 nan 8.310 nan 0.000 0.461 119 P HA 0.116 nan 4.420 nan 0.000 0.241 119 P C 0.255 177.403 177.300 -0.253 0.000 1.191 119 P CA 0.426 63.368 63.100 -0.264 0.000 0.771 119 P CB -0.109 31.101 31.700 -0.817 0.000 0.929 120 M N 0.596 119.907 119.600 -0.481 0.000 2.725 120 M HA 0.131 4.629 4.480 0.030 0.000 0.322 120 M C 0.072 175.977 176.300 -0.658 0.000 1.393 120 M CA -0.012 54.701 55.300 -0.979 0.000 1.452 120 M CB -0.196 31.588 32.600 -1.359 0.000 1.242 120 M HN -0.190 nan 8.290 nan 0.000 0.487 121 S N 2.607 118.173 115.700 -0.223 0.000 2.558 121 S HA 0.261 4.748 4.470 0.030 0.000 0.291 121 S C -0.142 174.411 174.600 -0.078 0.000 1.306 121 S CA -0.261 57.799 58.200 -0.235 0.000 1.056 121 S CB 0.519 63.770 63.200 0.085 0.000 0.836 121 S HN 0.372 nan 8.310 nan 0.000 0.504 122 L N 2.156 123.231 121.223 -0.248 0.000 2.323 122 L HA 0.477 4.834 4.340 0.030 0.000 0.265 122 L C 0.299 177.131 176.870 -0.064 0.000 1.012 122 L CA -0.759 54.051 54.840 -0.049 0.000 0.820 122 L CB 1.264 43.249 42.059 -0.123 0.000 1.334 122 L HN 0.599 nan 8.230 nan 0.000 0.427 123 K N 2.550 122.962 120.400 0.021 0.000 2.491 123 K HA 0.049 4.387 4.320 0.030 0.000 0.279 123 K C -2.224 174.340 176.600 -0.059 0.000 1.026 123 K CA -0.968 55.319 56.287 -0.000 0.000 1.070 123 K CB 0.389 32.904 32.500 0.024 0.000 0.887 123 K HN 0.248 nan 8.250 nan 0.000 0.481 124 P HA 0.074 nan 4.420 nan 0.000 0.266 124 P C -0.415 176.848 177.300 -0.061 0.000 1.195 124 P CA 0.106 63.156 63.100 -0.082 0.000 0.768 124 P CB 0.904 32.600 31.700 -0.006 0.000 0.838 125 G N 2.176 110.910 108.800 -0.111 0.000 2.339 125 G HA2 0.126 4.104 3.960 0.030 0.000 0.302 125 G HA3 0.126 4.104 3.960 0.030 0.000 0.302 125 G C 0.104 175.008 174.900 0.007 0.000 1.425 125 G CA -0.631 44.463 45.100 -0.010 0.000 0.899 125 G HN 0.323 nan 8.290 nan 0.000 0.619 126 E N -0.012 120.267 120.200 0.131 0.000 2.106 126 E HA 0.060 4.428 4.350 0.030 0.000 0.192 126 E C 1.079 177.800 176.600 0.200 0.000 0.984 126 E CA 1.044 57.581 56.400 0.229 0.000 0.806 126 E CB 0.056 29.872 29.700 0.194 0.000 0.750 126 E HN 0.563 nan 8.360 nan 0.000 0.458 127 E N 0.980 121.258 120.200 0.130 0.000 2.417 127 E HA -0.039 4.329 4.350 0.030 0.000 0.261 127 E C 0.380 177.075 176.600 0.160 0.000 1.000 127 E CA -0.138 56.340 56.400 0.130 0.000 0.919 127 E CB 0.459 30.219 29.700 0.101 0.000 0.955 127 E HN 0.011 nan 8.360 nan 0.000 0.455 128 L N 3.191 124.535 121.223 0.201 0.000 2.313 128 L HA 0.072 4.430 4.340 0.030 0.000 0.214 128 L C 1.017 178.151 176.870 0.439 0.000 1.119 128 L CA 1.167 56.201 54.840 0.324 0.000 0.809 128 L CB -0.641 41.438 42.059 0.033 0.000 0.933 128 L HN 0.504 nan 8.230 nan 0.000 0.449 129 S N 1.261 117.124 115.700 0.272 0.000 2.259 129 S HA 0.384 4.872 4.470 0.030 0.000 0.181 129 S C -2.597 172.118 174.600 0.191 0.000 1.589 129 S CA -1.202 57.168 58.200 0.282 0.000 1.234 129 S CB 0.511 63.873 63.200 0.271 0.000 1.119 129 S HN -0.056 nan 8.310 nan 0.000 0.458 130 P HA 0.271 nan 4.420 nan 0.000 0.276 130 P C -0.475 176.876 177.300 0.085 0.000 1.235 130 P CA -0.002 63.160 63.100 0.103 0.000 0.772 130 P CB 1.000 32.746 31.700 0.077 0.000 0.871 131 T N -0.606 113.979 114.554 0.053 0.000 2.900 131 T HA 0.522 4.890 4.350 0.030 0.000 0.295 131 T C -0.218 174.481 174.700 -0.002 0.000 1.044 131 T CA -0.841 61.270 62.100 0.019 0.000 0.995 131 T CB 1.413 70.296 68.868 0.023 0.000 1.072 131 T HN 0.325 nan 8.240 nan 0.000 0.473 132 D N 0.892 121.274 120.400 -0.030 0.000 2.425 132 D HA 0.215 4.873 4.640 0.030 0.000 0.274 132 D C 1.039 177.324 176.300 -0.024 0.000 1.242 132 D CA -0.668 53.313 54.000 -0.032 0.000 1.060 132 D CB 0.228 40.995 40.800 -0.055 0.000 1.112 132 D HN 0.670 nan 8.370 nan 0.000 0.561 133 E N -1.454 118.732 120.200 -0.024 0.000 2.333 133 E HA -0.126 4.242 4.350 0.030 0.000 0.198 133 E C 0.514 177.100 176.600 -0.024 0.000 1.007 133 E CA 0.762 57.150 56.400 -0.019 0.000 0.845 133 E CB -0.289 29.400 29.700 -0.018 0.000 0.766 133 E HN 0.375 nan 8.360 nan 0.000 0.507 134 N N -1.040 117.640 118.700 -0.034 0.000 2.238 134 N HA 0.114 4.872 4.740 0.030 0.000 0.222 134 N C 0.169 175.655 175.510 -0.041 0.000 1.133 134 N CA 0.283 53.310 53.050 -0.037 0.000 0.854 134 N CB 1.390 39.850 38.487 -0.045 0.000 1.041 134 N HN 0.147 nan 8.380 nan 0.000 0.510 135 G N 0.643 109.422 108.800 -0.034 0.000 2.153 135 G HA2 -0.272 3.706 3.960 0.030 0.000 0.252 135 G HA3 -0.272 3.706 3.960 0.030 0.000 0.252 135 G C -0.027 174.845 174.900 -0.046 0.000 0.994 135 G CA 0.085 45.167 45.100 -0.030 0.000 0.698 135 G HN 0.123 nan 8.290 nan 0.000 0.521 136 K N 0.732 121.089 120.400 -0.072 0.000 2.159 136 K HA 0.542 4.880 4.320 0.030 0.000 0.266 136 K C 1.065 177.593 176.600 -0.120 0.000 0.975 136 K CA -0.306 55.912 56.287 -0.116 0.000 0.865 136 K CB 1.970 34.373 32.500 -0.161 0.000 1.087 136 K HN 0.705 nan 8.250 nan 0.000 0.446 137 V N 2.152 121.996 119.914 -0.115 0.000 2.694 137 V HA 0.162 4.300 4.120 0.030 0.000 0.306 137 V C 0.416 176.427 176.094 -0.139 0.000 1.054 137 V CA -0.166 62.116 62.300 -0.029 0.000 1.161 137 V CB -0.151 31.736 31.823 0.107 0.000 0.916 137 V HN 0.525 nan 8.190 nan 0.000 0.490 138 I N 5.969 126.532 120.570 -0.012 0.000 2.312 138 I HA 0.369 4.557 4.170 0.030 0.000 0.291 138 I C 0.327 176.548 176.117 0.173 0.000 1.031 138 I CA 0.017 61.297 61.300 -0.033 0.000 1.293 138 I CB 0.191 38.191 38.000 0.000 0.000 1.403 138 I HN 0.581 nan 8.210 nan 0.000 0.484 139 F N 3.973 123.945 119.950 0.037 0.000 2.378 139 F HA 0.295 4.834 4.527 0.019 0.000 0.319 139 F C 0.471 176.262 175.800 -0.015 0.000 1.155 139 F CA -0.575 57.441 58.000 0.027 0.000 1.157 139 F CB 1.006 39.922 39.000 -0.140 0.000 1.252 139 F HN 0.435 nan 8.300 nan 0.000 0.550 140 D N 0.547 121.068 120.400 0.202 0.000 2.645 140 D HA 0.439 5.097 4.640 0.030 0.000 0.228 140 D C -1.169 175.176 176.300 0.075 0.000 1.148 140 D CA -0.450 53.607 54.000 0.096 0.000 0.860 140 D CB 1.837 42.668 40.800 0.052 0.000 1.548 140 D HN 0.286 nan 8.370 nan 0.000 0.460 141 I N 2.402 123.005 120.570 0.054 0.000 2.354 141 I HA 0.406 4.594 4.170 0.030 0.000 0.286 141 I C -0.685 175.467 176.117 0.059 0.000 1.007 141 I CA -0.819 60.509 61.300 0.046 0.000 1.167 141 I CB 1.446 39.461 38.000 0.025 0.000 1.320 141 I HN 0.066 nan 8.210 nan 0.000 0.458 142 V N 4.234 124.195 119.914 0.078 0.000 2.760 142 V HA 0.239 4.377 4.120 0.030 0.000 0.309 142 V C -0.496 175.635 176.094 0.062 0.000 1.077 142 V CA -0.756 61.594 62.300 0.083 0.000 0.910 142 V CB 2.510 34.412 31.823 0.132 0.000 1.008 142 V HN 0.609 nan 8.190 nan 0.000 0.424 143 D N 3.055 123.486 120.400 0.051 0.000 2.344 143 D HA 0.209 4.867 4.640 0.030 0.000 0.253 143 D C 1.011 177.339 176.300 0.047 0.000 1.255 143 D CA 0.096 54.119 54.000 0.039 0.000 0.894 143 D CB 1.062 41.885 40.800 0.040 0.000 1.067 143 D HN 0.482 nan 8.370 nan 0.000 0.492 144 L N 2.878 124.118 121.223 0.028 0.000 2.353 144 L HA -0.179 4.179 4.340 0.030 0.000 0.220 144 L C 2.276 179.216 176.870 0.116 0.000 1.133 144 L CA 0.362 55.225 54.840 0.039 0.000 0.798 144 L CB -0.175 41.892 42.059 0.012 0.000 0.922 144 L HN 0.541 nan 8.230 nan 0.000 0.445 145 C N -0.577 118.784 119.300 0.101 0.000 2.450 145 C HA -0.128 4.350 4.460 0.030 0.000 0.279 145 C C 3.060 178.153 174.990 0.172 0.000 1.335 145 C CA 1.457 60.562 59.018 0.146 0.000 1.749 145 C CB -0.829 26.964 27.740 0.089 0.000 1.963 145 C HN 0.683 nan 8.230 nan 0.000 0.501 146 T N -2.012 112.611 114.554 0.115 0.000 2.904 146 T HA -0.119 4.249 4.350 0.030 0.000 0.267 146 T C 1.529 176.292 174.700 0.104 0.000 1.059 146 T CA 2.123 64.281 62.100 0.096 0.000 1.137 146 T CB -0.683 68.227 68.868 0.070 0.000 0.879 146 T HN 0.458 nan 8.240 nan 0.000 0.467 147 T N 0.355 114.977 114.554 0.113 0.000 2.777 147 T HA -0.056 4.311 4.350 0.030 0.000 0.266 147 T C 1.414 176.201 174.700 0.145 0.000 1.040 147 T CA 1.036 63.196 62.100 0.099 0.000 1.141 147 T CB -0.556 68.324 68.868 0.021 0.000 0.868 147 T HN 0.561 nan 8.240 nan 0.000 0.444 148 W N 1.985 123.288 121.300 0.006 0.000 2.363 148 W HA -0.117 4.558 4.660 0.026 0.000 0.296 148 W C 1.886 178.428 176.519 0.039 0.000 1.212 148 W CA 1.133 58.489 57.345 0.019 0.000 1.260 148 W CB -0.083 29.391 29.460 0.024 0.000 1.131 148 W HN 0.406 nan 8.180 nan 0.000 0.530 149 E N 0.241 120.487 120.200 0.078 0.000 2.118 149 E HA -0.198 4.169 4.350 0.030 0.000 0.195 149 E C 2.368 178.918 176.600 -0.084 0.000 0.992 149 E CA 1.584 57.973 56.400 -0.018 0.000 0.804 149 E CB -0.390 29.336 29.700 0.042 0.000 0.741 149 E HN 0.219 nan 8.360 nan 0.000 0.458 150 A N 0.694 123.487 122.820 -0.045 0.000 1.969 150 A HA -0.158 4.180 4.320 0.030 0.000 0.218 150 A C 2.087 179.616 177.584 -0.091 0.000 1.169 150 A CA 1.049 53.064 52.037 -0.037 0.000 0.635 150 A CB -0.218 18.793 19.000 0.017 0.000 0.810 150 A HN 0.127 nan 8.150 nan 0.000 0.445 151 M N -0.393 119.092 119.600 -0.191 0.000 2.132 151 M HA -0.116 4.382 4.480 0.030 0.000 0.263 151 M C 1.879 177.975 176.300 -0.339 0.000 1.065 151 M CA 1.400 56.530 55.300 -0.283 0.000 1.122 151 M CB -1.378 30.891 32.600 -0.553 0.000 1.365 151 M HN 0.527 nan 8.290 nan 0.000 0.411 152 E N 0.609 120.552 120.200 -0.429 0.000 2.118 152 E HA -0.217 4.150 4.350 0.030 0.000 0.195 152 E C 1.999 178.586 176.600 -0.021 0.000 0.992 152 E CA 1.275 57.575 56.400 -0.166 0.000 0.804 152 E CB -0.223 29.377 29.700 -0.167 0.000 0.741 152 E HN 0.522 nan 8.360 nan 0.000 0.458 153 K N 0.762 121.122 120.400 -0.067 0.000 2.148 153 K HA -0.116 4.222 4.320 0.030 0.000 0.204 153 K C 1.997 178.575 176.600 -0.038 0.000 1.050 153 K CA 1.432 57.699 56.287 -0.033 0.000 0.942 153 K CB -0.283 32.195 32.500 -0.036 0.000 0.724 153 K HN 0.132 nan 8.250 nan 0.000 0.446 154 C N 1.520 120.781 119.300 -0.066 0.000 2.450 154 C HA 0.032 4.510 4.460 0.030 0.000 0.279 154 C C 2.693 177.629 174.990 -0.090 0.000 1.335 154 C CA 0.875 59.843 59.018 -0.083 0.000 1.749 154 C CB -0.591 27.091 27.740 -0.097 0.000 1.963 154 C HN 0.625 nan 8.230 nan 0.000 0.501 155 K N 0.697 121.043 120.400 -0.091 0.000 2.167 155 K HA -0.106 4.232 4.320 0.030 0.000 0.203 155 K C 1.383 177.941 176.600 -0.070 0.000 1.052 155 K CA 1.378 57.588 56.287 -0.129 0.000 0.956 155 K CB -0.161 32.182 32.500 -0.262 0.000 0.735 155 K HN 0.302 nan 8.250 nan 0.000 0.451 156 D N 0.550 120.963 120.400 0.022 0.000 2.183 156 D HA -0.062 4.596 4.640 0.030 0.000 0.203 156 D C 1.391 177.689 176.300 -0.003 0.000 0.969 156 D CA 1.080 55.112 54.000 0.053 0.000 0.842 156 D CB 0.097 40.946 40.800 0.082 0.000 0.957 156 D HN 0.350 nan 8.370 nan 0.000 0.484 157 A N -0.354 122.451 122.820 -0.025 0.000 2.238 157 A HA 0.372 4.709 4.320 0.030 0.000 0.208 157 A C 1.807 179.359 177.584 -0.052 0.000 1.177 157 A CA 1.107 53.121 52.037 -0.037 0.000 0.804 157 A CB -0.314 18.660 19.000 -0.043 0.000 0.823 157 A HN 0.241 nan 8.150 nan 0.000 0.482 158 G N -0.774 107.986 108.800 -0.067 0.000 2.189 158 G HA2 -0.326 3.652 3.960 0.030 0.000 0.267 158 G HA3 -0.326 3.652 3.960 0.030 0.000 0.267 158 G C 0.908 175.757 174.900 -0.086 0.000 0.975 158 G CA 0.645 45.689 45.100 -0.093 0.000 0.644 158 G HN 0.486 nan 8.290 nan 0.000 0.537 159 L N -0.238 120.939 121.223 -0.076 0.000 2.201 159 L HA 0.352 4.710 4.340 0.030 0.000 0.212 159 L C 1.609 178.436 176.870 -0.071 0.000 1.105 159 L CA 1.303 56.099 54.840 -0.072 0.000 0.775 159 L CB -0.265 41.716 42.059 -0.129 0.000 0.913 159 L HN 0.624 nan 8.230 nan 0.000 0.440 160 A N -0.840 121.921 122.820 -0.098 0.000 2.375 160 A HA 0.398 4.736 4.320 0.030 0.000 0.295 160 A C 0.507 178.013 177.584 -0.130 0.000 1.066 160 A CA -0.683 51.300 52.037 -0.091 0.000 0.722 160 A CB 1.139 20.087 19.000 -0.088 0.000 1.206 160 A HN -0.138 nan 8.150 nan 0.000 0.435 161 K N 0.667 120.964 120.400 -0.171 0.000 2.148 161 K HA 0.063 4.401 4.320 0.030 0.000 0.204 161 K C 0.306 176.787 176.600 -0.198 0.000 1.050 161 K CA 1.110 57.215 56.287 -0.302 0.000 0.942 161 K CB 0.018 32.164 32.500 -0.590 0.000 0.724 161 K HN 0.556 nan 8.250 nan 0.000 0.446 162 S N -0.148 115.467 115.700 -0.143 0.000 2.564 162 S HA 0.607 5.095 4.470 0.030 0.000 0.274 162 S C -0.596 173.994 174.600 -0.016 0.000 1.124 162 S CA -0.933 57.245 58.200 -0.037 0.000 0.869 162 S CB 2.018 65.256 63.200 0.064 0.000 1.105 162 S HN 0.235 nan 8.310 nan 0.000 0.472 163 I N -0.767 119.812 120.570 0.014 0.000 2.647 163 I HA 1.031 5.219 4.170 0.030 0.000 0.295 163 I C 0.023 176.293 176.117 0.254 0.000 1.078 163 I CA -0.759 60.575 61.300 0.057 0.000 1.048 163 I CB 1.909 39.803 38.000 -0.177 0.000 1.239 163 I HN 0.746 nan 8.210 nan 0.000 0.421 164 G N 3.363 112.317 108.800 0.256 0.000 2.782 164 G HA2 0.719 4.697 3.960 0.030 0.000 0.304 164 G HA3 0.719 4.697 3.960 0.030 0.000 0.304 164 G C -1.102 173.824 174.900 0.044 0.000 1.315 164 G CA -0.287 44.929 45.100 0.194 0.000 0.791 164 G HN 1.019 nan 8.290 nan 0.000 0.519 165 V N -2.939 116.846 119.914 -0.214 0.000 3.155 165 V HA 0.954 5.092 4.120 0.030 0.000 0.313 165 V C -0.281 175.634 176.094 -0.297 0.000 1.162 165 V CA -0.708 61.299 62.300 -0.489 0.000 1.048 165 V CB 1.438 32.455 31.823 -1.342 0.000 1.092 165 V HN 1.323 nan 8.190 nan 0.000 0.447 166 S N 1.073 116.641 115.700 -0.221 0.000 2.548 166 S HA 0.544 5.032 4.470 0.030 0.000 0.276 166 S C -0.152 174.568 174.600 0.200 0.000 1.129 166 S CA -0.091 58.124 58.200 0.025 0.000 0.931 166 S CB 0.909 64.138 63.200 0.048 0.000 1.068 166 S HN 1.229 nan 8.310 nan 0.000 0.480 167 N N 1.224 120.042 118.700 0.197 0.000 2.776 167 N HA -0.154 4.604 4.740 0.030 0.000 0.250 167 N C -0.968 174.625 175.510 0.139 0.000 1.112 167 N CA 0.941 54.068 53.050 0.129 0.000 0.733 167 N CB -1.683 36.839 38.487 0.058 0.000 1.097 167 N HN 0.631 nan 8.380 nan 0.000 0.558 168 F N 1.163 121.044 119.950 -0.116 0.000 2.399 168 F HA 0.280 4.823 4.527 0.027 0.000 0.334 168 F C 1.347 177.075 175.800 -0.120 0.000 1.097 168 F CA -1.076 56.845 58.000 -0.133 0.000 1.076 168 F CB 0.901 39.834 39.000 -0.111 0.000 1.162 168 F HN 0.035 nan 8.300 nan 0.000 0.495 169 N N 1.954 120.620 118.700 -0.057 0.000 2.491 169 N HA 0.263 5.021 4.740 0.030 0.000 0.279 169 N C 0.822 176.276 175.510 -0.093 0.000 1.236 169 N CA -0.790 52.217 53.050 -0.071 0.000 0.982 169 N CB 0.402 38.804 38.487 -0.141 0.000 1.194 169 N HN 0.566 nan 8.380 nan 0.000 0.582 170 R N -0.272 120.103 120.500 -0.208 0.000 2.096 170 R HA -0.203 4.155 4.340 0.030 0.000 0.240 170 R C 2.044 178.111 176.300 -0.388 0.000 1.139 170 R CA 1.714 57.538 56.100 -0.459 0.000 0.952 170 R CB -0.221 29.591 30.300 -0.813 0.000 0.854 170 R HN 0.764 nan 8.270 nan 0.000 0.436 171 R N 0.499 120.804 120.500 -0.325 0.000 2.083 171 R HA -0.197 4.161 4.340 0.030 0.000 0.237 171 R C 2.117 178.318 176.300 -0.164 0.000 1.137 171 R CA 2.145 58.105 56.100 -0.234 0.000 0.951 171 R CB -0.256 29.916 30.300 -0.212 0.000 0.851 171 R HN 0.412 nan 8.270 nan 0.000 0.434 172 Q N 0.355 120.048 119.800 -0.178 0.000 2.119 172 Q HA -0.083 4.275 4.340 0.030 0.000 0.201 172 Q C 2.288 178.312 176.000 0.041 0.000 0.972 172 Q CA 1.500 57.187 55.803 -0.193 0.000 0.847 172 Q CB -0.016 28.407 28.738 -0.525 0.000 0.903 172 Q HN 0.398 nan 8.270 nan 0.000 0.433 173 L N 0.453 121.752 121.223 0.127 0.000 2.056 173 L HA -0.197 4.160 4.340 0.030 0.000 0.207 173 L C 2.054 178.979 176.870 0.091 0.000 1.078 173 L CA 1.214 56.156 54.840 0.170 0.000 0.749 173 L CB -0.256 41.962 42.059 0.264 0.000 0.901 173 L HN 0.285 nan 8.230 nan 0.000 0.433 174 E N -0.284 119.955 120.200 0.064 0.000 2.153 174 E HA -0.279 4.089 4.350 0.030 0.000 0.194 174 E C 2.149 178.752 176.600 0.004 0.000 0.988 174 E CA 1.218 57.654 56.400 0.059 0.000 0.811 174 E CB -0.131 29.566 29.700 -0.005 0.000 0.746 174 E HN 0.463 nan 8.360 nan 0.000 0.466 175 M N 0.836 120.422 119.600 -0.024 0.000 2.108 175 M HA -0.198 4.299 4.480 0.030 0.000 0.261 175 M C 1.766 178.043 176.300 -0.039 0.000 1.066 175 M CA 1.574 56.854 55.300 -0.033 0.000 1.107 175 M CB 0.037 32.608 32.600 -0.048 0.000 1.356 175 M HN 0.059 nan 8.290 nan 0.000 0.406 176 I N 0.893 121.414 120.570 -0.080 0.000 2.193 176 I HA -0.220 3.967 4.170 0.030 0.000 0.240 176 I C 2.460 178.492 176.117 -0.142 0.000 1.084 176 I CA 1.228 62.408 61.300 -0.200 0.000 1.365 176 I CB -1.499 36.199 38.000 -0.503 0.000 1.064 176 I HN 0.424 nan 8.210 nan 0.000 0.410 177 L N 0.522 121.687 121.223 -0.096 0.000 2.127 177 L HA -0.224 4.134 4.340 0.030 0.000 0.211 177 L C 1.550 178.415 176.870 -0.008 0.000 1.089 177 L CA 1.585 56.401 54.840 -0.040 0.000 0.757 177 L CB -0.668 41.396 42.059 0.008 0.000 0.899 177 L HN 0.391 nan 8.230 nan 0.000 0.434 178 N N -0.789 117.909 118.700 -0.003 0.000 2.280 178 N HA -0.011 4.747 4.740 0.030 0.000 0.192 178 N C 0.396 175.910 175.510 0.007 0.000 1.109 178 N CA -0.193 52.861 53.050 0.006 0.000 0.855 178 N CB 0.331 38.822 38.487 0.008 0.000 0.974 178 N HN 0.152 nan 8.380 nan 0.000 0.482 179 K N 2.788 123.192 120.400 0.007 0.000 2.436 179 K HA 0.080 4.418 4.320 0.030 0.000 0.282 179 K C -2.482 174.136 176.600 0.030 0.000 1.044 179 K CA -1.387 54.915 56.287 0.025 0.000 1.028 179 K CB 0.482 33.012 32.500 0.049 0.000 0.919 179 K HN -0.148 nan 8.250 nan 0.000 0.474 180 P HA 0.034 nan 4.420 nan 0.000 0.267 180 P C 0.152 177.465 177.300 0.022 0.000 1.205 180 P CA 0.513 63.624 63.100 0.019 0.000 0.765 180 P CB 0.798 32.507 31.700 0.014 0.000 0.828 181 G N 1.788 110.595 108.800 0.012 0.000 2.143 181 G HA2 -0.275 3.703 3.960 0.030 0.000 0.248 181 G HA3 -0.275 3.703 3.960 0.030 0.000 0.248 181 G C -0.047 174.857 174.900 0.007 0.000 0.991 181 G CA -0.191 44.911 45.100 0.003 0.000 0.689 181 G HN 0.615 nan 8.290 nan 0.000 0.522 182 L N 0.204 121.445 121.223 0.030 0.000 2.540 182 L HA 0.482 4.840 4.340 0.030 0.000 0.276 182 L C 1.478 178.345 176.870 -0.004 0.000 1.212 182 L CA 1.589 56.468 54.840 0.064 0.000 0.893 182 L CB 0.671 42.780 42.059 0.083 0.000 1.138 182 L HN 0.265 nan 8.230 nan 0.000 0.491 183 K N 3.709 124.070 120.400 -0.064 0.000 2.190 183 K HA 0.129 4.467 4.320 0.030 0.000 0.202 183 K C -0.549 175.842 176.600 -0.348 0.000 1.045 183 K CA 0.307 56.398 56.287 -0.327 0.000 0.976 183 K CB 0.187 32.324 32.500 -0.605 0.000 0.849 183 K HN 0.638 nan 8.250 nan 0.000 0.468 184 Y N 1.716 122.119 120.300 0.172 0.000 2.391 184 Y HA 0.333 4.900 4.550 0.028 0.000 0.341 184 Y C -0.593 175.540 175.900 0.388 0.000 0.965 184 Y CA -1.420 56.803 58.100 0.206 0.000 1.067 184 Y CB 1.735 40.273 38.460 0.130 0.000 1.199 184 Y HN -0.231 nan 8.280 nan 0.000 0.450 185 K N 3.520 124.150 120.400 0.383 0.000 2.126 185 K HA 0.328 4.666 4.320 0.030 0.000 0.257 185 K C -2.727 174.044 176.600 0.285 0.000 1.007 185 K CA -1.833 54.587 56.287 0.222 0.000 0.928 185 K CB 0.280 32.828 32.500 0.079 0.000 1.013 185 K HN 0.263 nan 8.250 nan 0.000 0.473 186 P HA -0.060 nan 4.420 nan 0.000 0.271 186 P C 0.810 178.152 177.300 0.070 0.000 1.216 186 P CA -0.263 62.880 63.100 0.072 0.000 0.771 186 P CB 0.588 32.090 31.700 -0.331 0.000 0.864 187 V N 0.683 120.666 119.914 0.116 0.000 2.871 187 V HA 0.001 4.139 4.120 0.030 0.000 0.256 187 V C 0.811 176.917 176.094 0.021 0.000 1.082 187 V CA 1.034 63.371 62.300 0.061 0.000 1.105 187 V CB -1.233 30.640 31.823 0.084 0.000 0.713 187 V HN 0.733 nan 8.190 nan 0.000 0.473 188 C N -1.038 118.270 119.300 0.014 0.000 3.332 188 C HA 0.795 5.273 4.460 0.030 0.000 0.329 188 C C -1.034 173.927 174.990 -0.048 0.000 1.434 188 C CA -0.641 58.373 59.018 -0.008 0.000 1.314 188 C CB 1.157 28.914 27.740 0.029 0.000 1.664 188 C HN 0.404 nan 8.230 nan 0.000 0.457 189 N N 1.063 119.741 118.700 -0.037 0.000 2.558 189 N HA 0.292 5.049 4.740 0.030 0.000 0.285 189 N C -1.425 174.084 175.510 -0.000 0.000 1.112 189 N CA 0.075 53.096 53.050 -0.049 0.000 0.857 189 N CB 1.668 40.140 38.487 -0.026 0.000 1.376 189 N HN 0.925 nan 8.380 nan 0.000 0.526 190 Q N 3.181 123.001 119.800 0.032 0.000 2.314 190 Q HA 0.513 4.871 4.340 0.030 0.000 0.257 190 Q C -0.666 175.436 176.000 0.170 0.000 0.975 190 Q CA -0.517 55.351 55.803 0.108 0.000 0.933 190 Q CB 0.658 29.482 28.738 0.142 0.000 1.195 190 Q HN 0.495 nan 8.270 nan 0.000 0.426 191 V N 0.472 120.403 119.914 0.029 0.000 3.130 191 V HA 0.517 4.654 4.120 0.030 0.000 0.310 191 V C -0.653 174.932 176.094 -0.849 0.000 1.158 191 V CA -1.221 60.962 62.300 -0.195 0.000 1.029 191 V CB 1.782 33.508 31.823 -0.162 0.000 1.057 191 V HN 0.851 nan 8.190 nan 0.000 0.436 192 E N 0.518 119.961 120.200 -1.262 0.000 2.366 192 E HA 0.372 4.740 4.350 0.030 0.000 0.266 192 E C -0.975 175.283 176.600 -0.570 0.000 1.015 192 E CA -0.051 55.689 56.400 -1.100 0.000 0.906 192 E CB 0.646 30.168 29.700 -0.296 0.000 0.979 192 E HN 0.968 nan 8.360 nan 0.000 0.443 193 C N 6.019 125.098 119.300 -0.367 0.000 2.752 193 C HA 0.617 5.094 4.460 0.030 0.000 0.360 193 C C -1.692 173.254 174.990 -0.074 0.000 1.081 193 C CA -0.369 58.448 59.018 -0.336 0.000 1.272 193 C CB 0.044 27.628 27.740 -0.261 0.000 1.754 193 C HN 1.048 nan 8.230 nan 0.000 0.483 194 H N 2.478 121.615 119.070 0.113 0.000 2.932 194 H HA 0.486 5.060 4.556 0.029 0.000 0.307 194 H C -2.907 172.526 175.328 0.174 0.000 1.391 194 H CA -1.344 54.798 56.048 0.158 0.000 1.130 194 H CB -0.012 29.854 29.762 0.173 0.000 1.836 194 H HN 0.079 nan 8.280 nan 0.000 0.522 195 P HA -0.137 nan 4.420 nan 0.000 0.220 195 P C 0.392 177.883 177.300 0.319 0.000 1.144 195 P CA 1.603 64.745 63.100 0.071 0.000 0.800 195 P CB -0.009 31.569 31.700 -0.204 0.000 0.772 196 Y N -3.428 117.157 120.300 0.476 0.000 2.466 196 Y HA 0.226 4.793 4.550 0.029 0.000 0.272 196 Y C 0.735 176.831 175.900 0.326 0.000 1.169 196 Y CA -0.478 57.832 58.100 0.351 0.000 1.285 196 Y CB 0.210 38.853 38.460 0.306 0.000 1.078 196 Y HN -0.114 nan 8.280 nan 0.000 0.523 197 F N 1.789 121.796 119.950 0.095 0.000 3.181 197 F HA 0.076 4.620 4.527 0.029 0.000 0.418 197 F C 0.019 175.715 175.800 -0.173 0.000 1.117 197 F CA -0.885 57.037 58.000 -0.129 0.000 1.255 197 F CB 0.097 38.902 39.000 -0.325 0.000 2.615 197 F HN -0.029 nan 8.300 nan 0.000 0.640 198 N N 1.854 120.589 118.700 0.058 0.000 2.515 198 N HA -0.080 4.678 4.740 0.030 0.000 0.185 198 N C 0.529 175.957 175.510 -0.138 0.000 1.109 198 N CA 0.294 53.349 53.050 0.010 0.000 0.903 198 N CB -0.034 38.571 38.487 0.197 0.000 0.969 198 N HN 0.414 nan 8.380 nan 0.000 0.450 199 R N -0.385 119.964 120.500 -0.251 0.000 3.502 199 R HA -0.184 4.174 4.340 0.030 0.000 0.266 199 R C 0.890 177.089 176.300 -0.169 0.000 1.077 199 R CA 0.868 56.804 56.100 -0.273 0.000 0.718 199 R CB -3.130 26.941 30.300 -0.382 0.000 1.120 199 R HN 0.714 nan 8.270 nan 0.000 0.457 200 S N -0.397 115.235 115.700 -0.114 0.000 2.383 200 S HA -0.184 4.304 4.470 0.030 0.000 0.229 200 S C 1.723 176.218 174.600 -0.175 0.000 1.030 200 S CA 1.248 59.383 58.200 -0.108 0.000 1.002 200 S CB 0.021 63.187 63.200 -0.056 0.000 0.829 200 S HN 0.530 nan 8.310 nan 0.000 0.467 201 K N 0.479 120.707 120.400 -0.286 0.000 2.025 201 K HA 0.066 4.404 4.320 0.030 0.000 0.207 201 K C 2.170 178.437 176.600 -0.555 0.000 1.049 201 K CA 1.293 57.228 56.287 -0.587 0.000 0.933 201 K CB -0.438 31.416 32.500 -1.078 0.000 0.714 201 K HN 0.281 nan 8.250 nan 0.000 0.438 202 L N 1.560 122.579 121.223 -0.341 0.000 2.083 202 L HA -0.122 4.236 4.340 0.030 0.000 0.209 202 L C 1.879 178.779 176.870 0.051 0.000 1.083 202 L CA 1.386 56.237 54.840 0.019 0.000 0.752 202 L CB -0.421 41.678 42.059 0.067 0.000 0.899 202 L HN 0.209 nan 8.230 nan 0.000 0.433 203 L N -0.939 120.250 121.223 -0.056 0.000 2.017 203 L HA -0.239 4.118 4.340 0.030 0.000 0.208 203 L C 2.090 178.936 176.870 -0.040 0.000 1.073 203 L CA 1.888 56.694 54.840 -0.058 0.000 0.745 203 L CB -0.515 41.484 42.059 -0.100 0.000 0.894 203 L HN 0.328 nan 8.230 nan 0.000 0.432 204 D N -0.541 119.830 120.400 -0.048 0.000 2.117 204 D HA -0.235 4.423 4.640 0.030 0.000 0.197 204 D C 1.833 178.147 176.300 0.024 0.000 0.987 204 D CA 1.186 55.169 54.000 -0.029 0.000 0.829 204 D CB -0.256 40.517 40.800 -0.044 0.000 0.961 204 D HN 0.315 nan 8.370 nan 0.000 0.460 205 F N 1.313 121.238 119.950 -0.042 0.000 2.075 205 F HA -0.226 4.318 4.527 0.029 0.000 0.297 205 F C 2.316 178.118 175.800 0.003 0.000 1.113 205 F CA 1.117 59.132 58.000 0.024 0.000 1.218 205 F CB -0.583 38.496 39.000 0.131 0.000 0.984 205 F HN -0.022 nan 8.300 nan 0.000 0.472 206 C N 1.292 120.539 119.300 -0.088 0.000 2.401 206 C HA -0.203 4.275 4.460 0.030 0.000 0.276 206 C C 2.757 177.614 174.990 -0.221 0.000 1.233 206 C CA 1.463 60.364 59.018 -0.194 0.000 1.753 206 C CB -1.186 26.533 27.740 -0.035 0.000 2.029 206 C HN 0.468 nan 8.230 nan 0.000 0.478 207 K N 1.192 121.504 120.400 -0.147 0.000 2.097 207 K HA -0.151 4.186 4.320 0.030 0.000 0.206 207 K C 2.180 178.689 176.600 -0.151 0.000 1.049 207 K CA 1.861 58.073 56.287 -0.125 0.000 0.933 207 K CB -0.330 32.117 32.500 -0.088 0.000 0.717 207 K HN 0.674 nan 8.250 nan 0.000 0.442 208 S N 0.702 116.286 115.700 -0.194 0.000 2.447 208 S HA -0.038 4.450 4.470 0.030 0.000 0.233 208 S C 1.390 175.849 174.600 -0.235 0.000 1.006 208 S CA 0.848 58.936 58.200 -0.186 0.000 0.957 208 S CB 0.103 63.206 63.200 -0.161 0.000 0.773 208 S HN 0.076 nan 8.310 nan 0.000 0.507 209 K N 0.849 121.048 120.400 -0.336 0.000 2.387 209 K HA 0.205 4.543 4.320 0.030 0.000 0.203 209 K C -0.070 176.418 176.600 -0.188 0.000 1.030 209 K CA 0.386 56.498 56.287 -0.291 0.000 1.099 209 K CB -0.198 32.038 32.500 -0.441 0.000 0.863 209 K HN 0.320 nan 8.250 nan 0.000 0.529 210 D N 1.006 121.311 120.400 -0.159 0.000 2.800 210 D HA -0.189 4.469 4.640 0.030 0.000 0.232 210 D C -0.942 175.298 176.300 -0.101 0.000 1.137 210 D CA 0.467 54.400 54.000 -0.111 0.000 0.718 210 D CB -1.424 39.325 40.800 -0.085 0.000 1.084 210 D HN 0.286 nan 8.370 nan 0.000 0.432 211 I N 0.123 120.621 120.570 -0.120 0.000 2.404 211 I HA 0.290 4.478 4.170 0.030 0.000 0.293 211 I C 0.603 176.677 176.117 -0.072 0.000 0.992 211 I CA -1.151 60.094 61.300 -0.090 0.000 1.149 211 I CB 1.942 39.879 38.000 -0.104 0.000 1.315 211 I HN -0.242 nan 8.210 nan 0.000 0.446 212 V N 7.028 126.912 119.914 -0.049 0.000 2.530 212 V HA 0.179 4.317 4.120 0.030 0.000 0.282 212 V C 0.106 176.182 176.094 -0.031 0.000 1.048 212 V CA -0.391 61.885 62.300 -0.040 0.000 0.997 212 V CB 1.511 33.317 31.823 -0.027 0.000 0.987 212 V HN 0.473 nan 8.190 nan 0.000 0.477 213 L N 6.302 127.501 121.223 -0.040 0.000 2.265 213 L HA 0.509 4.866 4.340 0.030 0.000 0.288 213 L C -0.585 176.267 176.870 -0.030 0.000 1.058 213 L CA -0.208 54.608 54.840 -0.040 0.000 0.809 213 L CB 1.300 43.321 42.059 -0.064 0.000 1.179 213 L HN 0.436 nan 8.230 nan 0.000 0.429 214 V N 5.164 125.076 119.914 -0.004 0.000 2.370 214 V HA 0.517 4.655 4.120 0.030 0.000 0.283 214 V C 0.389 176.493 176.094 0.018 0.000 1.023 214 V CA -0.608 61.706 62.300 0.024 0.000 0.857 214 V CB 1.405 33.276 31.823 0.078 0.000 0.985 214 V HN 0.866 nan 8.190 nan 0.000 0.443 215 A N 5.920 128.742 122.820 0.003 0.000 2.289 215 A HA 0.715 5.053 4.320 0.030 0.000 0.298 215 A C -0.613 177.028 177.584 0.095 0.000 1.208 215 A CA -0.359 51.671 52.037 -0.012 0.000 0.845 215 A CB 0.077 19.063 19.000 -0.024 0.000 1.125 215 A HN 0.983 nan 8.150 nan 0.000 0.517 216 Y N 0.149 120.484 120.300 0.059 0.000 2.528 216 Y HA 0.588 5.156 4.550 0.030 0.000 0.335 216 Y C 0.669 176.656 175.900 0.145 0.000 1.093 216 Y CA -0.530 57.616 58.100 0.076 0.000 1.134 216 Y CB 1.328 39.827 38.460 0.065 0.000 1.253 216 Y HN 0.708 nan 8.280 nan 0.000 0.478 217 S N -0.050 115.914 115.700 0.440 0.000 3.521 217 S HA -0.295 4.193 4.470 0.030 0.000 0.328 217 S C 1.054 175.825 174.600 0.285 0.000 1.165 217 S CA 0.671 59.079 58.200 0.346 0.000 0.941 217 S CB -1.580 61.933 63.200 0.522 0.000 0.951 217 S HN 1.131 nan 8.310 nan 0.000 0.539 218 A N -0.577 122.369 122.820 0.211 0.000 2.121 218 A HA 0.177 4.515 4.320 0.030 0.000 0.218 218 A C 1.418 179.077 177.584 0.125 0.000 1.154 218 A CA 1.257 53.406 52.037 0.186 0.000 0.679 218 A CB -0.102 18.973 19.000 0.125 0.000 0.795 218 A HN 0.472 nan 8.150 nan 0.000 0.458 219 L N -1.537 119.724 121.223 0.063 0.000 2.769 219 L HA 0.382 4.740 4.340 0.030 0.000 0.240 219 L C 1.428 178.233 176.870 -0.108 0.000 1.163 219 L CA 0.924 55.761 54.840 -0.005 0.000 0.962 219 L CB 0.198 42.263 42.059 0.010 0.000 1.258 219 L HN 0.493 nan 8.230 nan 0.000 0.513 220 G N -0.801 107.891 108.800 -0.180 0.000 2.159 220 G HA2 -0.177 3.801 3.960 0.030 0.000 0.227 220 G HA3 -0.177 3.801 3.960 0.030 0.000 0.227 220 G C 0.297 174.774 174.900 -0.705 0.000 0.986 220 G CA 0.652 45.446 45.100 -0.511 0.000 0.651 220 G HN 0.928 nan 8.290 nan 0.000 0.523 221 S N -2.165 113.366 115.700 -0.281 0.000 3.860 221 S HA -0.201 4.287 4.470 0.030 0.000 0.712 221 S C 0.604 175.120 174.600 -0.140 0.000 1.287 221 S CA 1.284 59.389 58.200 -0.158 0.000 1.330 221 S CB -0.966 62.136 63.200 -0.162 0.000 0.442 221 S HN 1.220 nan 8.310 nan 0.000 0.798 222 Q N 0.833 120.603 119.800 -0.051 0.000 2.444 222 Q HA 0.184 4.542 4.340 0.030 0.000 0.206 222 Q C 0.445 176.434 176.000 -0.018 0.000 0.948 222 Q CA 0.490 56.273 55.803 -0.033 0.000 0.946 222 Q CB -0.148 28.587 28.738 -0.005 0.000 1.027 222 Q HN 0.664 nan 8.270 nan 0.000 0.513 223 R N 2.224 122.709 120.500 -0.027 0.000 3.158 223 R HA -0.159 4.199 4.340 0.030 0.000 0.244 223 R C -0.632 175.701 176.300 0.055 0.000 0.900 223 R CA 0.418 56.524 56.100 0.010 0.000 0.618 223 R CB -1.781 28.501 30.300 -0.029 0.000 1.061 223 R HN 0.322 nan 8.270 nan 0.000 0.471 224 D N 1.092 121.558 120.400 0.110 0.000 2.308 224 D HA 0.035 4.692 4.640 0.030 0.000 0.251 224 D C 0.878 177.238 176.300 0.101 0.000 1.127 224 D CA -0.367 53.717 54.000 0.140 0.000 0.876 224 D CB 0.955 41.919 40.800 0.274 0.000 1.176 224 D HN -0.026 nan 8.370 nan 0.000 0.446 225 K N 2.873 123.294 120.400 0.036 0.000 2.519 225 K HA -0.090 4.248 4.320 0.030 0.000 0.196 225 K C 1.584 178.114 176.600 -0.117 0.000 1.041 225 K CA 0.519 56.792 56.287 -0.023 0.000 0.954 225 K CB -0.065 32.419 32.500 -0.027 0.000 0.774 225 K HN 0.466 nan 8.250 nan 0.000 0.480 226 R N -1.667 118.727 120.500 -0.177 0.000 2.246 226 R HA -0.036 4.322 4.340 0.030 0.000 0.199 226 R C 0.680 176.373 176.300 -1.012 0.000 0.984 226 R CA 0.860 56.603 56.100 -0.594 0.000 1.015 226 R CB 0.186 30.084 30.300 -0.669 0.000 0.930 226 R HN 0.242 nan 8.270 nan 0.000 0.475 227 W N -1.716 119.455 121.300 -0.216 0.000 2.121 227 W HA 0.274 4.951 4.660 0.027 0.000 0.275 227 W C -0.565 175.760 176.519 -0.322 0.000 0.903 227 W CA -0.250 56.825 57.345 -0.449 0.000 1.253 227 W CB 0.613 29.435 29.460 -1.063 0.000 1.016 227 W HN -0.354 nan 8.180 nan 0.000 0.537 228 V N 2.073 122.011 119.914 0.040 0.000 2.444 228 V HA 0.196 4.333 4.120 0.030 0.000 0.294 228 V C -0.331 175.805 176.094 0.070 0.000 1.022 228 V CA -0.806 61.555 62.300 0.103 0.000 0.850 228 V CB 1.605 33.528 31.823 0.167 0.000 0.992 228 V HN -0.150 nan 8.190 nan 0.000 0.426 229 D N 7.927 128.369 120.400 0.069 0.000 2.472 229 D HA 0.070 4.728 4.640 0.030 0.000 0.248 229 D C -1.081 175.252 176.300 0.056 0.000 1.174 229 D CA -1.485 52.537 54.000 0.037 0.000 0.883 229 D CB 1.726 42.539 40.800 0.020 0.000 1.149 229 D HN 0.275 nan 8.370 nan 0.000 0.488 230 P HA -0.111 nan 4.420 nan 0.000 0.225 230 P C 0.590 177.912 177.300 0.037 0.000 1.148 230 P CA 0.608 63.729 63.100 0.035 0.000 0.779 230 P CB 0.423 32.131 31.700 0.013 0.000 0.780 231 N N -0.277 118.438 118.700 0.025 0.000 2.422 231 N HA -0.024 4.734 4.740 0.030 0.000 0.181 231 N C 0.419 175.943 175.510 0.023 0.000 1.080 231 N CA 0.244 53.303 53.050 0.015 0.000 0.893 231 N CB -0.380 38.104 38.487 -0.004 0.000 0.973 231 N HN 0.209 nan 8.380 nan 0.000 0.456 232 S N 1.674 117.404 115.700 0.051 0.000 2.560 232 S HA 0.204 4.692 4.470 0.030 0.000 0.284 232 S C -2.458 172.217 174.600 0.125 0.000 1.327 232 S CA -1.175 57.063 58.200 0.063 0.000 1.055 232 S CB 0.626 63.902 63.200 0.126 0.000 0.868 232 S HN 0.073 nan 8.310 nan 0.000 0.506 233 P HA 0.098 nan 4.420 nan 0.000 0.268 233 P C -0.574 176.934 177.300 0.347 0.000 1.204 233 P CA -0.356 62.842 63.100 0.164 0.000 0.768 233 P CB 0.335 32.053 31.700 0.031 0.000 0.842 234 V N 5.630 125.687 119.914 0.239 0.000 2.397 234 V HA -0.064 4.074 4.120 0.030 0.000 0.262 234 V C 2.084 178.284 176.094 0.176 0.000 1.047 234 V CA 0.030 62.433 62.300 0.171 0.000 1.003 234 V CB 0.028 31.900 31.823 0.082 0.000 1.037 234 V HN 0.538 nan 8.190 nan 0.000 0.480 235 L N 5.772 127.067 121.223 0.120 0.000 1.997 235 L HA -0.181 4.177 4.340 0.030 0.000 0.216 235 L C 1.922 178.719 176.870 -0.122 0.000 1.074 235 L CA 2.106 56.870 54.840 -0.126 0.000 0.763 235 L CB -0.231 41.671 42.059 -0.261 0.000 0.890 235 L HN 0.602 nan 8.230 nan 0.000 0.434 236 L N -0.769 120.407 121.223 -0.077 0.000 2.633 236 L HA -0.108 4.250 4.340 0.030 0.000 0.235 236 L C 1.400 178.261 176.870 -0.015 0.000 1.163 236 L CA 0.629 55.440 54.840 -0.049 0.000 0.859 236 L CB -0.532 41.504 42.059 -0.039 0.000 0.973 236 L HN 0.433 nan 8.230 nan 0.000 0.451 237 E N -0.695 119.511 120.200 0.011 0.000 2.548 237 E HA 0.013 4.381 4.350 0.030 0.000 0.206 237 E C -0.124 176.510 176.600 0.055 0.000 1.005 237 E CA -0.251 56.169 56.400 0.033 0.000 0.951 237 E CB 0.402 30.128 29.700 0.044 0.000 1.035 237 E HN 0.265 nan 8.360 nan 0.000 0.470 238 D N 1.316 121.747 120.400 0.053 0.000 2.417 238 D HA -0.003 4.654 4.640 0.030 0.000 0.250 238 D C -1.587 174.747 176.300 0.056 0.000 1.166 238 D CA -1.754 52.302 54.000 0.093 0.000 0.881 238 D CB 1.196 42.033 40.800 0.062 0.000 1.164 238 D HN -0.176 nan 8.370 nan 0.000 0.467 239 P HA -0.210 nan 4.420 nan 0.000 0.216 239 P C 1.343 178.664 177.300 0.035 0.000 1.153 239 P CA 0.641 63.767 63.100 0.042 0.000 0.858 239 P CB 0.186 31.912 31.700 0.043 0.000 0.789 240 V N -0.755 119.183 119.914 0.040 0.000 2.358 240 V HA -0.201 3.937 4.120 0.030 0.000 0.246 240 V C 2.476 178.581 176.094 0.019 0.000 1.047 240 V CA 1.535 63.853 62.300 0.030 0.000 1.035 240 V CB -1.154 30.687 31.823 0.030 0.000 0.658 240 V HN 0.076 nan 8.190 nan 0.000 0.452 241 L N -0.911 120.314 121.223 0.004 0.000 2.056 241 L HA -0.199 4.158 4.340 0.030 0.000 0.207 241 L C 2.600 179.476 176.870 0.010 0.000 1.078 241 L CA 1.479 56.315 54.840 -0.008 0.000 0.749 241 L CB -0.663 41.370 42.059 -0.044 0.000 0.901 241 L HN 0.406 nan 8.230 nan 0.000 0.433 242 C N -0.382 118.924 119.300 0.011 0.000 2.440 242 C HA -0.072 4.406 4.460 0.030 0.000 0.278 242 C C 3.111 178.110 174.990 0.015 0.000 1.295 242 C CA 0.596 59.620 59.018 0.011 0.000 1.738 242 C CB -0.936 26.811 27.740 0.012 0.000 1.987 242 C HN 0.601 nan 8.230 nan 0.000 0.492 243 A N 0.336 123.168 122.820 0.020 0.000 1.898 243 A HA -0.087 4.251 4.320 0.030 0.000 0.216 243 A C 2.081 179.682 177.584 0.030 0.000 1.181 243 A CA 1.377 53.425 52.037 0.019 0.000 0.620 243 A CB -0.573 18.439 19.000 0.020 0.000 0.819 243 A HN 0.596 nan 8.150 nan 0.000 0.442 244 L N -0.876 120.382 121.223 0.058 0.000 2.201 244 L HA -0.134 4.224 4.340 0.030 0.000 0.212 244 L C 3.014 179.970 176.870 0.142 0.000 1.105 244 L CA 0.781 55.700 54.840 0.133 0.000 0.775 244 L CB -0.380 41.775 42.059 0.161 0.000 0.913 244 L HN 0.447 nan 8.230 nan 0.000 0.440 245 A N 0.356 123.211 122.820 0.057 0.000 1.873 245 A HA -0.230 4.108 4.320 0.030 0.000 0.215 245 A C 2.401 179.980 177.584 -0.008 0.000 1.186 245 A CA 1.840 53.881 52.037 0.007 0.000 0.616 245 A CB -0.440 18.554 19.000 -0.010 0.000 0.823 245 A HN 0.344 nan 8.150 nan 0.000 0.442 246 K N 0.374 120.771 120.400 -0.006 0.000 2.148 246 K HA -0.171 4.167 4.320 0.030 0.000 0.204 246 K C 2.007 178.586 176.600 -0.036 0.000 1.050 246 K CA 1.801 58.076 56.287 -0.020 0.000 0.942 246 K CB -0.221 32.270 32.500 -0.014 0.000 0.724 246 K HN 0.495 nan 8.250 nan 0.000 0.446 247 K N -0.269 120.105 120.400 -0.043 0.000 2.062 247 K HA -0.130 4.207 4.320 0.030 0.000 0.205 247 K C 1.514 177.996 176.600 -0.197 0.000 1.051 247 K CA 1.091 57.306 56.287 -0.119 0.000 0.941 247 K CB -0.090 32.323 32.500 -0.146 0.000 0.719 247 K HN 0.291 nan 8.250 nan 0.000 0.440 248 H N 0.338 119.367 119.070 -0.069 0.000 2.553 248 H HA 0.115 4.689 4.556 0.030 0.000 0.265 248 H C -0.070 175.151 175.328 -0.178 0.000 0.964 248 H CA 0.459 56.436 56.048 -0.117 0.000 1.156 248 H CB 0.607 30.258 29.762 -0.186 0.000 1.411 248 H HN 0.082 nan 8.280 nan 0.000 0.558 249 K N 0.739 121.107 120.400 -0.052 0.000 3.125 249 K HA -0.151 4.187 4.320 0.030 0.000 0.268 249 K C 0.069 176.589 176.600 -0.133 0.000 1.078 249 K CA 0.266 56.509 56.287 -0.074 0.000 0.775 249 K CB -0.558 31.910 32.500 -0.054 0.000 1.253 249 K HN 0.228 nan 8.250 nan 0.000 0.486 250 R N -1.237 119.155 120.500 -0.179 0.000 3.415 250 R HA 0.603 4.961 4.340 0.030 0.000 0.229 250 R C 0.352 176.574 176.300 -0.131 0.000 1.651 250 R CA 0.000 55.950 56.100 -0.251 0.000 0.998 250 R CB 0.190 30.136 30.300 -0.591 0.000 1.805 250 R HN 0.285 nan 8.270 nan 0.000 0.534 251 T N -2.112 112.378 114.554 -0.106 0.000 2.916 251 T HA 0.396 4.764 4.350 0.030 0.000 0.292 251 T C -2.244 172.444 174.700 -0.019 0.000 1.055 251 T CA -1.886 60.189 62.100 -0.041 0.000 1.009 251 T CB 2.456 71.315 68.868 -0.014 0.000 1.118 251 T HN 0.051 nan 8.240 nan 0.000 0.497 252 P HA -0.050 nan 4.420 nan 0.000 0.216 252 P C 1.664 178.970 177.300 0.011 0.000 1.150 252 P CA 1.615 64.714 63.100 -0.001 0.000 0.837 252 P CB -0.269 31.424 31.700 -0.011 0.000 0.786 253 A N -0.653 122.178 122.820 0.017 0.000 1.883 253 A HA -0.186 4.151 4.320 0.030 0.000 0.217 253 A C 2.090 179.713 177.584 0.065 0.000 1.186 253 A CA 1.514 53.572 52.037 0.035 0.000 0.624 253 A CB -1.673 17.352 19.000 0.042 0.000 0.822 253 A HN 0.087 nan 8.150 nan 0.000 0.444 254 L N -0.157 121.112 121.223 0.078 0.000 2.131 254 L HA -0.123 4.234 4.340 0.030 0.000 0.210 254 L C 2.233 179.258 176.870 0.257 0.000 1.092 254 L CA 1.183 56.115 54.840 0.154 0.000 0.759 254 L CB -0.596 41.535 42.059 0.121 0.000 0.903 254 L HN 0.326 nan 8.230 nan 0.000 0.435 255 I N -0.831 119.843 120.570 0.174 0.000 2.233 255 I HA -0.183 4.005 4.170 0.030 0.000 0.243 255 I C 2.602 178.800 176.117 0.135 0.000 1.093 255 I CA 1.352 62.764 61.300 0.186 0.000 1.380 255 I CB -1.637 36.416 38.000 0.089 0.000 1.067 255 I HN 0.191 nan 8.210 nan 0.000 0.413 256 A N 0.813 123.684 122.820 0.086 0.000 1.933 256 A HA -0.164 4.173 4.320 0.030 0.000 0.218 256 A C 2.426 180.094 177.584 0.141 0.000 1.175 256 A CA 1.363 53.456 52.037 0.093 0.000 0.628 256 A CB -0.808 18.219 19.000 0.044 0.000 0.814 256 A HN 0.376 nan 8.150 nan 0.000 0.444 257 L N -1.452 119.823 121.223 0.088 0.000 2.027 257 L HA -0.130 4.228 4.340 0.030 0.000 0.206 257 L C 2.744 179.592 176.870 -0.036 0.000 1.074 257 L CA 1.601 56.459 54.840 0.029 0.000 0.745 257 L CB -0.309 41.752 42.059 0.004 0.000 0.898 257 L HN 0.342 nan 8.230 nan 0.000 0.433 258 R N -0.586 119.885 120.500 -0.049 0.000 2.120 258 R HA -0.249 4.109 4.340 0.030 0.000 0.234 258 R C 2.229 178.474 176.300 -0.093 0.000 1.123 258 R CA 1.569 57.548 56.100 -0.202 0.000 0.975 258 R CB -0.866 29.189 30.300 -0.409 0.000 0.866 258 R HN 0.418 nan 8.270 nan 0.000 0.446 259 Y N 0.606 120.849 120.300 -0.095 0.000 2.097 259 Y HA -0.330 4.237 4.550 0.029 0.000 0.282 259 Y C 1.915 177.775 175.900 -0.067 0.000 1.152 259 Y CA 1.939 60.002 58.100 -0.062 0.000 1.136 259 Y CB -0.025 38.423 38.460 -0.021 0.000 0.975 259 Y HN 0.138 nan 8.280 nan 0.000 0.498 260 Q N -0.063 119.626 119.800 -0.186 0.000 2.050 260 Q HA -0.177 4.181 4.340 0.030 0.000 0.202 260 Q C 2.303 178.166 176.000 -0.228 0.000 0.980 260 Q CA 1.282 56.920 55.803 -0.275 0.000 0.840 260 Q CB -0.743 27.929 28.738 -0.110 0.000 0.898 260 Q HN 0.458 nan 8.270 nan 0.000 0.424 261 L N 1.277 122.393 121.223 -0.178 0.000 2.042 261 L HA -0.200 4.158 4.340 0.030 0.000 0.210 261 L C 2.241 179.019 176.870 -0.153 0.000 1.076 261 L CA 1.778 56.522 54.840 -0.159 0.000 0.749 261 L CB -0.727 41.210 42.059 -0.204 0.000 0.893 261 L HN 0.285 nan 8.230 nan 0.000 0.432 262 Q N -0.848 118.845 119.800 -0.178 0.000 2.435 262 Q HA -0.086 4.272 4.340 0.030 0.000 0.207 262 Q C 1.407 177.312 176.000 -0.158 0.000 0.956 262 Q CA 0.531 56.246 55.803 -0.147 0.000 0.917 262 Q CB 0.100 28.764 28.738 -0.124 0.000 0.997 262 Q HN 0.576 nan 8.270 nan 0.000 0.497 263 R N -1.146 119.214 120.500 -0.234 0.000 2.427 263 R HA 0.240 4.597 4.340 0.030 0.000 0.262 263 R C 0.610 176.808 176.300 -0.170 0.000 0.943 263 R CA 0.595 56.559 56.100 -0.227 0.000 1.081 263 R CB 0.261 30.340 30.300 -0.369 0.000 1.166 263 R HN 0.084 nan 8.270 nan 0.000 0.534 264 G N 0.908 109.626 108.800 -0.138 0.000 2.160 264 G HA2 -0.233 3.744 3.960 0.030 0.000 0.244 264 G HA3 -0.233 3.744 3.960 0.030 0.000 0.244 264 G C -0.198 174.642 174.900 -0.099 0.000 1.022 264 G CA 0.146 45.187 45.100 -0.099 0.000 0.741 264 G HN 0.197 nan 8.290 nan 0.000 0.508 265 V N 0.500 120.341 119.914 -0.122 0.000 2.435 265 V HA 0.554 4.692 4.120 0.030 0.000 0.290 265 V C 0.884 176.935 176.094 -0.072 0.000 1.030 265 V CA -0.873 61.365 62.300 -0.104 0.000 0.881 265 V CB 1.925 33.664 31.823 -0.140 0.000 0.983 265 V HN 0.219 nan 8.190 nan 0.000 0.445 266 V N 5.576 125.466 119.914 -0.040 0.000 2.555 266 V HA 0.272 4.410 4.120 0.030 0.000 0.286 266 V C 0.123 176.205 176.094 -0.020 0.000 1.044 266 V CA -0.013 62.279 62.300 -0.014 0.000 1.026 266 V CB 1.623 33.459 31.823 0.022 0.000 0.981 266 V HN 0.603 nan 8.190 nan 0.000 0.480 267 V N 7.107 127.005 119.914 -0.026 0.000 2.495 267 V HA 0.534 4.672 4.120 0.030 0.000 0.298 267 V C -0.582 175.510 176.094 -0.003 0.000 1.031 267 V CA -0.593 61.700 62.300 -0.012 0.000 0.871 267 V CB 1.733 33.545 31.823 -0.019 0.000 0.988 267 V HN 0.653 nan 8.190 nan 0.000 0.432 268 L N 5.488 126.724 121.223 0.022 0.000 2.360 268 L HA 0.889 5.246 4.340 0.030 0.000 0.271 268 L C 0.226 177.141 176.870 0.075 0.000 1.057 268 L CA -0.075 54.780 54.840 0.025 0.000 0.803 268 L CB 1.522 43.603 42.059 0.037 0.000 1.207 268 L HN 0.850 nan 8.230 nan 0.000 0.445 269 A N 3.359 126.232 122.820 0.087 0.000 2.476 269 A HA 0.519 4.857 4.320 0.030 0.000 0.280 269 A C -0.891 176.684 177.584 -0.015 0.000 1.081 269 A CA -0.722 51.376 52.037 0.102 0.000 0.753 269 A CB 1.025 20.165 19.000 0.233 0.000 1.248 269 A HN 0.462 nan 8.150 nan 0.000 0.424 270 K N 1.451 121.810 120.400 -0.068 0.000 2.156 270 K HA 0.711 5.048 4.320 0.030 0.000 0.271 270 K C -0.927 175.674 176.600 0.001 0.000 0.995 270 K CA 0.030 56.208 56.287 -0.182 0.000 0.890 270 K CB 1.381 33.780 32.500 -0.168 0.000 1.073 270 K HN 0.842 nan 8.250 nan 0.000 0.454 271 S N 4.096 119.869 115.700 0.122 0.000 2.582 271 S HA 0.320 4.808 4.470 0.030 0.000 0.287 271 S C -1.260 173.619 174.600 0.465 0.000 1.146 271 S CA -0.576 57.780 58.200 0.260 0.000 0.941 271 S CB 0.449 63.792 63.200 0.238 0.000 1.115 271 S HN 0.615 nan 8.310 nan 0.000 0.458 272 Y N 3.346 123.696 120.300 0.084 0.000 2.708 272 Y HA 0.378 4.946 4.550 0.029 0.000 0.287 272 Y C 0.965 176.905 175.900 0.066 0.000 1.145 272 Y CA -0.509 57.643 58.100 0.087 0.000 1.249 272 Y CB 0.515 38.995 38.460 0.034 0.000 1.152 272 Y HN 0.591 nan 8.280 nan 0.000 0.532 273 N N 1.403 120.216 118.700 0.188 0.000 2.443 273 N HA 0.013 4.771 4.740 0.030 0.000 0.269 273 N C 0.641 176.204 175.510 0.088 0.000 0.985 273 N CA 0.066 53.185 53.050 0.116 0.000 0.921 273 N CB 1.367 39.916 38.487 0.103 0.000 1.195 273 N HN 0.401 nan 8.380 nan 0.000 0.492 274 E N 2.445 122.677 120.200 0.053 0.000 2.097 274 E HA -0.308 4.060 4.350 0.030 0.000 0.196 274 E C 1.223 177.855 176.600 0.053 0.000 1.000 274 E CA 1.677 58.098 56.400 0.036 0.000 0.804 274 E CB 0.310 30.020 29.700 0.017 0.000 0.740 274 E HN 0.663 nan 8.360 nan 0.000 0.454 275 Q N 0.349 120.182 119.800 0.055 0.000 2.079 275 Q HA -0.119 4.239 4.340 0.030 0.000 0.200 275 Q C 2.059 178.105 176.000 0.076 0.000 0.974 275 Q CA 1.574 57.411 55.803 0.056 0.000 0.840 275 Q CB 0.088 28.854 28.738 0.046 0.000 0.898 275 Q HN 0.164 nan 8.270 nan 0.000 0.430 276 R N -0.375 120.179 120.500 0.090 0.000 2.115 276 R HA 0.007 4.365 4.340 0.030 0.000 0.226 276 R C 2.278 178.676 176.300 0.163 0.000 1.100 276 R CA 1.197 57.364 56.100 0.112 0.000 0.980 276 R CB -0.239 30.126 30.300 0.108 0.000 0.875 276 R HN 0.352 nan 8.270 nan 0.000 0.445 277 I N 0.702 121.374 120.570 0.170 0.000 2.163 277 I HA -0.293 3.895 4.170 0.030 0.000 0.243 277 I C 2.376 178.663 176.117 0.282 0.000 1.085 277 I CA 1.506 62.948 61.300 0.237 0.000 1.347 277 I CB -0.209 37.850 38.000 0.099 0.000 1.044 277 I HN 0.123 nan 8.210 nan 0.000 0.408 278 R N 0.064 120.663 120.500 0.164 0.000 2.115 278 R HA -0.174 4.184 4.340 0.030 0.000 0.226 278 R C 2.276 178.643 176.300 0.111 0.000 1.100 278 R CA 0.982 57.157 56.100 0.125 0.000 0.980 278 R CB -0.282 30.064 30.300 0.077 0.000 0.875 278 R HN 0.482 nan 8.270 nan 0.000 0.445 279 Q N 0.809 120.676 119.800 0.112 0.000 2.083 279 Q HA -0.132 4.226 4.340 0.030 0.000 0.198 279 Q C 1.302 177.366 176.000 0.105 0.000 0.969 279 Q CA 1.268 57.126 55.803 0.092 0.000 0.838 279 Q CB 0.103 28.888 28.738 0.079 0.000 0.900 279 Q HN 0.249 nan 8.270 nan 0.000 0.436 280 N N 0.631 119.424 118.700 0.156 0.000 2.205 280 N HA -0.154 4.603 4.740 0.030 0.000 0.186 280 N C 1.803 177.340 175.510 0.045 0.000 1.015 280 N CA 1.582 54.729 53.050 0.162 0.000 0.862 280 N CB -0.428 38.260 38.487 0.336 0.000 0.986 280 N HN 0.379 nan 8.380 nan 0.000 0.429 281 V N -1.245 118.665 119.914 -0.007 0.000 3.141 281 V HA -0.065 4.072 4.120 0.030 0.000 0.265 281 V C 1.534 177.667 176.094 0.065 0.000 1.126 281 V CA 1.117 63.365 62.300 -0.087 0.000 1.141 281 V CB -0.718 31.025 31.823 -0.133 0.000 0.743 281 V HN 0.173 nan 8.190 nan 0.000 0.492 282 Q N -0.051 119.791 119.800 0.071 0.000 2.515 282 Q HA 0.074 4.431 4.340 0.030 0.000 0.212 282 Q C 2.157 178.243 176.000 0.143 0.000 0.970 282 Q CA 0.930 56.806 55.803 0.121 0.000 0.941 282 Q CB 0.208 29.010 28.738 0.107 0.000 0.998 282 Q HN 0.622 nan 8.270 nan 0.000 0.518 283 V N -0.071 119.837 119.914 -0.010 0.000 2.828 283 V HA -0.217 3.920 4.120 0.030 0.000 0.260 283 V C 1.076 176.951 176.094 -0.365 0.000 1.101 283 V CA 1.599 63.803 62.300 -0.160 0.000 1.123 283 V CB -0.347 31.242 31.823 -0.390 0.000 0.704 283 V HN 0.343 nan 8.190 nan 0.000 0.493 284 F N -0.216 119.708 119.950 -0.043 0.000 2.776 284 F HA 0.190 4.735 4.527 0.029 0.000 0.300 284 F C 2.131 177.912 175.800 -0.032 0.000 1.116 284 F CA 0.414 58.367 58.000 -0.078 0.000 1.375 284 F CB 0.063 39.023 39.000 -0.066 0.000 1.109 284 F HN 0.214 nan 8.300 nan 0.000 0.585 285 E N 0.094 120.418 120.200 0.206 0.000 2.478 285 E HA 0.012 4.380 4.350 0.030 0.000 0.194 285 E C -0.145 176.615 176.600 0.267 0.000 1.045 285 E CA 0.260 56.788 56.400 0.213 0.000 0.868 285 E CB 0.201 30.027 29.700 0.210 0.000 0.885 285 E HN 0.404 nan 8.360 nan 0.000 0.505 286 F N -0.907 119.054 119.950 0.017 0.000 2.692 286 F HA 0.632 5.177 4.527 0.030 0.000 0.320 286 F C -1.562 174.220 175.800 -0.030 0.000 1.123 286 F CA -1.403 56.599 58.000 0.003 0.000 0.961 286 F CB 1.190 40.186 39.000 -0.007 0.000 1.383 286 F HN -0.405 nan 8.300 nan 0.000 0.483 287 Q N 1.352 121.100 119.800 -0.086 0.000 2.359 287 Q HA 0.659 5.017 4.340 0.030 0.000 0.274 287 Q C -1.523 174.433 176.000 -0.073 0.000 1.074 287 Q CA -0.577 55.099 55.803 -0.212 0.000 0.810 287 Q CB 3.013 31.711 28.738 -0.066 0.000 1.342 287 Q HN 0.730 nan 8.270 nan 0.000 0.427 288 L N 1.337 122.478 121.223 -0.137 0.000 2.357 288 L HA 0.579 4.937 4.340 0.030 0.000 0.273 288 L C 0.540 177.456 176.870 0.076 0.000 1.080 288 L CA -0.763 54.065 54.840 -0.019 0.000 0.803 288 L CB 1.271 43.321 42.059 -0.015 0.000 1.174 288 L HN 0.754 nan 8.230 nan 0.000 0.443 289 T N -1.005 113.645 114.554 0.159 0.000 2.788 289 T HA 0.286 4.654 4.350 0.030 0.000 0.287 289 T C 1.183 175.935 174.700 0.087 0.000 1.007 289 T CA -0.125 62.045 62.100 0.117 0.000 1.005 289 T CB 1.345 70.289 68.868 0.126 0.000 1.012 289 T HN 0.653 nan 8.240 nan 0.000 0.530 290 A N 0.474 123.333 122.820 0.064 0.000 1.972 290 A HA -0.059 4.279 4.320 0.030 0.000 0.219 290 A C 2.317 179.939 177.584 0.064 0.000 1.169 290 A CA 1.116 53.185 52.037 0.054 0.000 0.635 290 A CB -0.776 18.248 19.000 0.040 0.000 0.810 290 A HN 0.848 nan 8.150 nan 0.000 0.446 291 E N 0.464 120.704 120.200 0.066 0.000 2.152 291 E HA -0.125 4.243 4.350 0.030 0.000 0.192 291 E C 1.394 178.040 176.600 0.077 0.000 0.983 291 E CA 1.067 57.505 56.400 0.063 0.000 0.818 291 E CB -0.392 29.340 29.700 0.054 0.000 0.758 291 E HN 0.570 nan 8.360 nan 0.000 0.467 292 D N 0.182 120.643 120.400 0.102 0.000 2.117 292 D HA -0.123 4.535 4.640 0.030 0.000 0.197 292 D C 1.903 178.266 176.300 0.105 0.000 0.987 292 D CA 0.818 54.891 54.000 0.121 0.000 0.829 292 D CB -0.091 40.822 40.800 0.188 0.000 0.961 292 D HN 0.127 nan 8.370 nan 0.000 0.460 293 M N 0.600 120.273 119.600 0.121 0.000 2.117 293 M HA -0.107 4.390 4.480 0.030 0.000 0.262 293 M C 1.992 178.380 176.300 0.147 0.000 1.065 293 M CA 1.185 56.589 55.300 0.173 0.000 1.114 293 M CB -0.712 31.979 32.600 0.151 0.000 1.361 293 M HN 0.008 nan 8.290 nan 0.000 0.408 294 K N 0.121 120.579 120.400 0.098 0.000 2.057 294 K HA -0.083 4.255 4.320 0.030 0.000 0.207 294 K C 2.123 178.757 176.600 0.056 0.000 1.049 294 K CA 1.460 57.793 56.287 0.076 0.000 0.931 294 K CB -0.247 32.287 32.500 0.057 0.000 0.714 294 K HN 0.294 nan 8.250 nan 0.000 0.440 295 A N 1.554 124.402 122.820 0.046 0.000 1.883 295 A HA -0.173 4.165 4.320 0.030 0.000 0.217 295 A C 2.108 179.688 177.584 -0.007 0.000 1.186 295 A CA 1.454 53.507 52.037 0.027 0.000 0.624 295 A CB -0.604 18.416 19.000 0.033 0.000 0.822 295 A HN 0.199 nan 8.150 nan 0.000 0.444 296 I N -0.259 120.277 120.570 -0.056 0.000 2.394 296 I HA -0.190 3.997 4.170 0.030 0.000 0.251 296 I C 1.600 177.600 176.117 -0.196 0.000 1.136 296 I CA 1.131 62.298 61.300 -0.223 0.000 1.425 296 I CB -0.420 37.263 38.000 -0.529 0.000 1.079 296 I HN 0.201 nan 8.210 nan 0.000 0.425 297 D N 1.081 121.466 120.400 -0.026 0.000 2.221 297 D HA -0.133 4.525 4.640 0.030 0.000 0.204 297 D C 2.128 178.463 176.300 0.059 0.000 0.982 297 D CA 1.425 55.477 54.000 0.086 0.000 0.857 297 D CB -0.338 40.541 40.800 0.130 0.000 0.934 297 D HN 0.406 nan 8.370 nan 0.000 0.475 298 G N -0.305 108.518 108.800 0.039 0.000 2.920 298 G HA2 -0.057 3.921 3.960 0.030 0.000 0.208 298 G HA3 -0.057 3.921 3.960 0.030 0.000 0.208 298 G C 1.279 176.213 174.900 0.057 0.000 1.159 298 G CA -0.127 45.000 45.100 0.045 0.000 0.784 298 G HN 0.144 nan 8.290 nan 0.000 0.535 299 L N 0.361 121.627 121.223 0.071 0.000 2.492 299 L HA 0.206 4.564 4.340 0.030 0.000 0.223 299 L C 0.851 177.848 176.870 0.211 0.000 1.132 299 L CA -0.183 54.748 54.840 0.152 0.000 0.850 299 L CB -0.216 41.950 42.059 0.178 0.000 0.966 299 L HN 0.054 nan 8.230 nan 0.000 0.454 300 D N 1.338 121.835 120.400 0.162 0.000 2.531 300 D HA -0.065 4.593 4.640 0.030 0.000 0.239 300 D C 1.014 177.368 176.300 0.089 0.000 1.144 300 D CA 0.336 54.440 54.000 0.173 0.000 0.869 300 D CB 0.625 41.514 40.800 0.147 0.000 1.160 300 D HN 0.321 nan 8.370 nan 0.000 0.484 301 R N 2.737 123.272 120.500 0.059 0.000 2.592 301 R HA 0.122 4.480 4.340 0.030 0.000 0.439 301 R C 0.422 176.657 176.300 -0.108 0.000 0.995 301 R CA -0.533 55.527 56.100 -0.066 0.000 1.141 301 R CB -0.709 29.471 30.300 -0.200 0.000 1.495 301 R HN 0.487 nan 8.270 nan 0.000 0.579 302 N N 1.149 119.831 118.700 -0.030 0.000 2.714 302 N HA -0.199 4.558 4.740 0.030 0.000 0.252 302 N C -1.109 174.067 175.510 -0.557 0.000 1.014 302 N CA 0.368 53.307 53.050 -0.186 0.000 0.735 302 N CB -0.329 38.090 38.487 -0.114 0.000 0.924 302 N HN 0.399 nan 8.380 nan 0.000 0.540 303 L N 2.902 123.864 121.223 -0.435 0.000 2.265 303 L HA 0.378 4.736 4.340 0.030 0.000 0.289 303 L C -0.596 176.017 176.870 -0.428 0.000 1.033 303 L CA -0.666 53.877 54.840 -0.495 0.000 0.814 303 L CB 0.787 42.646 42.059 -0.332 0.000 1.203 303 L HN 0.092 nan 8.230 nan 0.000 0.423 304 H N 5.093 123.817 119.070 -0.575 0.000 2.594 304 H HA 0.191 4.765 4.556 0.030 0.000 0.304 304 H C -0.002 175.312 175.328 -0.023 0.000 1.068 304 H CA -0.526 55.366 56.048 -0.260 0.000 1.308 304 H CB 0.418 29.983 29.762 -0.328 0.000 1.409 304 H HN 0.618 nan 8.280 nan 0.000 0.460 305 Y N 1.169 121.703 120.300 0.391 0.000 2.200 305 Y HA -0.120 4.447 4.550 0.029 0.000 0.290 305 Y C 1.080 177.178 175.900 0.330 0.000 1.137 305 Y CA 0.792 59.072 58.100 0.300 0.000 1.163 305 Y CB -0.087 38.542 38.460 0.281 0.000 0.988 305 Y HN 0.476 nan 8.280 nan 0.000 0.518 306 F N 1.835 122.059 119.950 0.457 0.000 2.467 306 F HA 0.125 4.670 4.527 0.030 0.000 0.362 306 F C 0.502 176.541 175.800 0.397 0.000 1.090 306 F CA -0.862 57.380 58.000 0.404 0.000 1.202 306 F CB 0.190 39.407 39.000 0.361 0.000 1.113 306 F HN -0.122 nan 8.300 nan 0.000 0.541 307 N N 3.187 122.019 118.700 0.221 0.000 2.421 307 N HA 0.001 4.759 4.740 0.030 0.000 0.260 307 N C 0.020 175.864 175.510 0.557 0.000 1.173 307 N CA 0.154 53.384 53.050 0.300 0.000 0.960 307 N CB 0.341 38.897 38.487 0.115 0.000 1.273 307 N HN 0.550 nan 8.380 nan 0.000 0.497 308 S N 1.165 117.281 115.700 0.693 0.000 2.614 308 S HA 0.102 4.590 4.470 0.030 0.000 0.230 308 S C 0.742 175.732 174.600 0.651 0.000 0.952 308 S CA -0.524 58.166 58.200 0.815 0.000 0.949 308 S CB 0.285 63.990 63.200 0.842 0.000 0.786 308 S HN 0.310 nan 8.310 nan 0.000 0.478 309 D N 3.205 123.852 120.400 0.413 0.000 2.190 309 D HA -0.134 4.524 4.640 0.030 0.000 0.200 309 D C 2.152 178.524 176.300 0.120 0.000 0.992 309 D CA 1.743 55.876 54.000 0.221 0.000 0.854 309 D CB -0.372 40.509 40.800 0.136 0.000 0.936 309 D HN 0.655 nan 8.370 nan 0.000 0.462 310 S N -0.901 114.869 115.700 0.117 0.000 2.474 310 S HA -0.107 4.381 4.470 0.030 0.000 0.235 310 S C 1.557 176.084 174.600 -0.121 0.000 0.997 310 S CA 0.478 58.641 58.200 -0.060 0.000 0.949 310 S CB -0.552 62.550 63.200 -0.162 0.000 0.766 310 S HN 0.236 nan 8.310 nan 0.000 0.517 311 F N 0.919 121.015 119.950 0.243 0.000 2.695 311 F HA 0.547 5.088 4.527 0.023 0.000 0.303 311 F C 2.332 178.064 175.800 -0.114 0.000 1.091 311 F CA -0.110 58.036 58.000 0.244 0.000 1.300 311 F CB -0.084 39.093 39.000 0.295 0.000 1.071 311 F HN 0.248 nan 8.300 nan 0.000 0.578 312 A N 0.219 122.826 122.820 -0.355 0.000 2.032 312 A HA -0.262 4.076 4.320 0.030 0.000 0.221 312 A C 2.286 179.634 177.584 -0.394 0.000 1.165 312 A CA 2.226 53.664 52.037 -0.999 0.000 0.645 312 A CB -0.911 17.789 19.000 -0.501 0.000 0.807 312 A HN 0.384 nan 8.150 nan 0.000 0.453 313 S N -1.577 114.107 115.700 -0.027 0.000 2.558 313 S HA 0.004 4.492 4.470 0.030 0.000 0.217 313 S C 0.783 175.523 174.600 0.234 0.000 0.975 313 S CA -0.195 58.077 58.200 0.120 0.000 0.912 313 S CB -0.497 62.802 63.200 0.165 0.000 0.776 313 S HN 0.613 nan 8.310 nan 0.000 0.526 314 H N 3.349 122.459 119.070 0.066 0.000 2.886 314 H HA 0.210 4.782 4.556 0.026 0.000 0.329 314 H C -1.943 173.336 175.328 -0.080 0.000 1.044 314 H CA -1.292 54.598 56.048 -0.263 0.000 1.456 314 H CB 1.404 30.792 29.762 -0.624 0.000 1.464 314 H HN 0.071 nan 8.280 nan 0.000 0.573 315 P HA -0.082 nan 4.420 nan 0.000 0.221 315 P C 0.283 177.656 177.300 0.121 0.000 1.145 315 P CA 1.386 64.518 63.100 0.053 0.000 0.795 315 P CB 0.273 31.956 31.700 -0.028 0.000 0.775 316 N N -2.703 116.172 118.700 0.292 0.000 2.214 316 N HA 0.037 4.795 4.740 0.030 0.000 0.214 316 N C -0.176 175.262 175.510 -0.121 0.000 1.132 316 N CA -0.458 52.585 53.050 -0.013 0.000 0.856 316 N CB -0.167 38.231 38.487 -0.149 0.000 1.020 316 N HN 0.115 nan 8.380 nan 0.000 0.509 317 Y N 2.992 123.221 120.300 -0.119 0.000 2.804 317 Y HA -0.016 4.551 4.550 0.028 0.000 0.338 317 Y C -1.378 174.425 175.900 -0.162 0.000 1.252 317 Y CA -1.259 56.765 58.100 -0.127 0.000 1.576 317 Y CB 0.885 39.363 38.460 0.030 0.000 1.223 317 Y HN 0.202 nan 8.280 nan 0.000 0.536 318 P HA -0.133 nan 4.420 nan 0.000 0.231 318 P C 0.210 177.261 177.300 -0.415 0.000 1.168 318 P CA 1.224 64.012 63.100 -0.520 0.000 0.779 318 P CB 0.141 31.478 31.700 -0.605 0.000 0.844 319 Y N 0.084 120.055 120.300 -0.549 0.000 2.462 319 Y HA 0.165 4.734 4.550 0.032 0.000 0.293 319 Y C 2.283 178.187 175.900 0.007 0.000 1.195 319 Y CA -0.244 57.692 58.100 -0.273 0.000 1.276 319 Y CB -0.856 37.415 38.460 -0.316 0.000 1.082 319 Y HN -0.030 nan 8.280 nan 0.000 0.514 320 S N -0.996 114.815 115.700 0.186 0.000 2.406 320 S HA -0.050 4.438 4.470 0.030 0.000 0.224 320 S C 0.459 175.126 174.600 0.112 0.000 1.030 320 S CA 0.334 58.658 58.200 0.207 0.000 0.958 320 S CB -0.026 63.288 63.200 0.190 0.000 0.811 320 S HN 0.327 nan 8.310 nan 0.000 0.489 321 D N 1.519 121.949 120.400 0.050 0.000 2.361 321 D HA 0.114 4.772 4.640 0.030 0.000 0.239 321 D C 1.162 177.491 176.300 0.049 0.000 1.200 321 D CA -0.003 53.991 54.000 -0.010 0.000 0.915 321 D CB 0.371 41.102 40.800 -0.114 0.000 1.170 321 D HN 0.174 nan 8.370 nan 0.000 0.444 322 E N -0.245 119.969 120.200 0.023 0.000 2.150 322 E HA -0.097 4.271 4.350 0.030 0.000 0.193 322 E C -0.017 176.737 176.600 0.256 0.000 0.985 322 E CA 1.032 57.511 56.400 0.132 0.000 0.814 322 E CB 0.079 29.867 29.700 0.147 0.000 0.752 322 E HN 0.565 nan 8.360 nan 0.000 0.466 323 Y N 0.000 120.315 120.300 0.025 0.000 2.660 323 Y HA 0.000 4.568 4.550 0.030 0.000 0.201 323 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 323 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758