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 1hju_1_D DATA FIRST_RESID 1 DATA SEQUENCE ALTYRGVDWS SVVVEERAGV SYKNTNGNAQ PLENILAANG VNTVRQRVWV DATA SEQUENCE NPADGNYNLD YNIAIAKRAK AAGLGVYIDF HYSDTWADPA HQTMPAGWPS DATA SEQUENCE DIDNLSWKLY NYTLDAANKL QNAGIQPTIV SIGNEIRAGL LWPTGRTENW DATA SEQUENCE ANIARLLHSA AWGIKDSSLS PKPKIMIHLD NGWDWGTQNW WYTNVLKQGT DATA SEQUENCE LELSDFDMMG VSFYPFYSSS ATLSALKSSL DNMAKTWNKE IAVVETNWPI DATA SEQUENCE ScPNPRYSFP SDVKNIPFSP EGQTTFITNV ANIVSSVSRG VGLFYWEPAW DATA SEQUENCE IHNANLGSSc ADNTMFSQSG QALSSLSVFQ RI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 L N 1.942 123.139 121.223 -0.043 0.000 2.490 2 L HA 0.176 4.554 4.340 0.064 0.000 0.274 2 L C 1.594 178.403 176.870 -0.102 0.000 1.201 2 L CA 0.374 55.188 54.840 -0.043 0.000 0.869 2 L CB 0.963 43.015 42.059 -0.012 0.000 1.123 2 L HN 0.491 nan 8.230 nan 0.000 0.484 3 T N 1.311 115.762 114.554 -0.172 0.000 2.851 3 T HA -0.037 4.352 4.350 0.064 0.000 0.262 3 T C -0.171 174.207 174.700 -0.537 0.000 1.043 3 T CA 1.223 63.077 62.100 -0.409 0.000 1.140 3 T CB -0.086 68.408 68.868 -0.623 0.000 0.872 3 T HN 0.259 nan 8.240 nan 0.000 0.446 4 Y N 1.333 121.617 120.300 -0.026 0.000 2.334 4 Y HA 0.537 5.125 4.550 0.063 0.000 0.336 4 Y C 0.257 176.008 175.900 -0.249 0.000 0.960 4 Y CA -1.178 56.861 58.100 -0.101 0.000 1.164 4 Y CB 0.846 39.315 38.460 0.016 0.000 1.155 4 Y HN -0.198 nan 8.280 nan 0.000 0.478 5 R N 2.764 123.183 120.500 -0.134 0.000 2.312 5 R HA 0.663 5.042 4.340 0.064 0.000 0.310 5 R C -0.075 176.011 176.300 -0.357 0.000 1.064 5 R CA -0.513 55.520 56.100 -0.112 0.000 0.983 5 R CB 1.226 31.560 30.300 0.055 0.000 1.139 5 R HN 0.896 nan 8.270 nan 0.000 0.536 6 G N 0.700 109.108 108.800 -0.653 0.000 2.921 6 G HA2 0.666 4.665 3.960 0.064 0.000 0.291 6 G HA3 0.666 4.665 3.960 0.064 0.000 0.291 6 G C -1.086 173.642 174.900 -0.285 0.000 1.370 6 G CA -0.524 44.208 45.100 -0.613 0.000 0.847 6 G HN 0.318 nan 8.290 nan 0.000 0.532 7 V N -2.761 117.155 119.914 0.004 0.000 3.147 7 V HA 0.725 4.884 4.120 0.064 0.000 0.306 7 V C -1.675 174.582 176.094 0.273 0.000 1.209 7 V CA -1.053 61.372 62.300 0.209 0.000 1.023 7 V CB 2.211 34.073 31.823 0.065 0.000 1.059 7 V HN 0.675 nan 8.190 nan 0.000 0.435 8 D N 3.630 124.205 120.400 0.291 0.000 2.359 8 D HA 0.249 4.928 4.640 0.064 0.000 0.230 8 D C -0.068 176.324 176.300 0.153 0.000 1.118 8 D CA -0.379 53.736 54.000 0.192 0.000 0.844 8 D CB 1.362 42.292 40.800 0.218 0.000 1.059 8 D HN 0.910 nan 8.370 nan 0.000 0.493 9 W N 4.182 125.404 121.300 -0.130 0.000 2.926 9 W HA 0.245 4.943 4.660 0.064 0.000 0.419 9 W C 0.469 176.857 176.519 -0.220 0.000 0.993 9 W CA -0.685 56.546 57.345 -0.190 0.000 2.025 9 W CB -1.427 27.930 29.460 -0.172 0.000 1.152 9 W HN 0.135 nan 8.180 nan 0.000 0.659 10 S N 1.930 117.490 115.700 -0.234 0.000 2.393 10 S HA -0.337 4.171 4.470 0.064 0.000 0.234 10 S C 2.014 176.405 174.600 -0.348 0.000 1.064 10 S CA 3.101 61.079 58.200 -0.370 0.000 1.088 10 S CB -0.716 62.188 63.200 -0.494 0.000 0.939 10 S HN 0.509 nan 8.310 nan 0.000 0.448 11 S N 1.167 116.546 115.700 -0.535 0.000 2.603 11 S HA 0.043 4.552 4.470 0.064 0.000 0.229 11 S C 1.625 175.988 174.600 -0.396 0.000 0.972 11 S CA 0.672 58.510 58.200 -0.602 0.000 0.935 11 S CB -0.509 61.834 63.200 -1.428 0.000 0.769 11 S HN 0.294 nan 8.310 nan 0.000 0.536 12 V N 1.601 121.249 119.914 -0.444 0.000 2.250 12 V HA -0.213 3.946 4.120 0.064 0.000 0.253 12 V C 2.284 178.224 176.094 -0.256 0.000 1.065 12 V CA 2.579 64.641 62.300 -0.397 0.000 1.039 12 V CB -0.754 30.591 31.823 -0.796 0.000 0.647 12 V HN 0.524 nan 8.190 nan 0.000 0.446 13 V N -0.509 119.209 119.914 -0.326 0.000 2.515 13 V HA -0.162 3.997 4.120 0.064 0.000 0.250 13 V C 2.464 178.503 176.094 -0.091 0.000 1.058 13 V CA 1.800 63.953 62.300 -0.244 0.000 1.064 13 V CB -0.054 31.487 31.823 -0.470 0.000 0.675 13 V HN 0.484 nan 8.190 nan 0.000 0.461 14 V N -0.272 119.612 119.914 -0.050 0.000 2.343 14 V HA -0.214 3.945 4.120 0.064 0.000 0.247 14 V C 2.591 178.674 176.094 -0.018 0.000 1.051 14 V CA 1.874 64.134 62.300 -0.067 0.000 1.036 14 V CB -0.535 31.198 31.823 -0.148 0.000 0.654 14 V HN 0.548 nan 8.190 nan 0.000 0.451 15 E N -0.046 120.151 120.200 -0.005 0.000 2.072 15 E HA -0.185 4.204 4.350 0.064 0.000 0.191 15 E C 2.227 178.850 176.600 0.039 0.000 0.985 15 E CA 1.063 57.520 56.400 0.095 0.000 0.801 15 E CB -0.163 29.626 29.700 0.149 0.000 0.750 15 E HN 0.710 nan 8.360 nan 0.000 0.452 16 E N 0.559 120.766 120.200 0.011 0.000 2.077 16 E HA -0.146 4.242 4.350 0.064 0.000 0.193 16 E C 2.198 178.783 176.600 -0.026 0.000 0.989 16 E CA 0.736 57.127 56.400 -0.016 0.000 0.800 16 E CB -0.119 29.575 29.700 -0.010 0.000 0.746 16 E HN 0.121 nan 8.360 nan 0.000 0.452 17 R N 0.418 120.899 120.500 -0.031 0.000 2.115 17 R HA -0.029 4.349 4.340 0.064 0.000 0.230 17 R C 2.071 178.356 176.300 -0.025 0.000 1.111 17 R CA 0.970 57.050 56.100 -0.033 0.000 0.976 17 R CB -0.138 30.137 30.300 -0.041 0.000 0.870 17 R HN 0.066 nan 8.270 nan 0.000 0.445 18 A N 0.008 122.821 122.820 -0.011 0.000 2.235 18 A HA 0.185 4.543 4.320 0.064 0.000 0.208 18 A C 1.339 178.927 177.584 0.006 0.000 1.172 18 A CA 0.861 52.883 52.037 -0.024 0.000 0.786 18 A CB -0.159 18.816 19.000 -0.042 0.000 0.804 18 A HN 0.467 nan 8.150 nan 0.000 0.479 19 G N -1.926 106.877 108.800 0.006 0.000 2.159 19 G HA2 -0.181 3.818 3.960 0.064 0.000 0.227 19 G HA3 -0.181 3.818 3.960 0.064 0.000 0.227 19 G C 0.133 175.021 174.900 -0.019 0.000 0.986 19 G CA -0.014 45.087 45.100 0.002 0.000 0.651 19 G HN 0.715 nan 8.290 nan 0.000 0.523 20 V N 1.163 121.045 119.914 -0.054 0.000 2.555 20 V HA 0.572 4.731 4.120 0.064 0.000 0.286 20 V C 0.842 176.737 176.094 -0.331 0.000 1.044 20 V CA 0.783 62.940 62.300 -0.238 0.000 1.026 20 V CB 1.664 33.231 31.823 -0.427 0.000 0.981 20 V HN 0.544 nan 8.190 nan 0.000 0.480 21 S N 5.008 120.526 115.700 -0.304 0.000 2.594 21 S HA 0.528 5.037 4.470 0.064 0.000 0.322 21 S C -0.794 173.694 174.600 -0.187 0.000 1.085 21 S CA -0.601 57.489 58.200 -0.183 0.000 1.116 21 S CB -0.014 63.147 63.200 -0.065 0.000 0.979 21 S HN 0.467 nan 8.310 nan 0.000 0.465 22 Y N 3.648 123.977 120.300 0.048 0.000 2.411 22 Y HA 0.387 4.976 4.550 0.065 0.000 0.333 22 Y C 0.916 176.896 175.900 0.133 0.000 1.186 22 Y CA 0.091 58.250 58.100 0.099 0.000 1.381 22 Y CB 0.697 39.197 38.460 0.066 0.000 1.273 22 Y HN 0.475 nan 8.280 nan 0.000 0.546 23 K N 1.983 122.599 120.400 0.360 0.000 2.435 23 K HA 0.348 4.706 4.320 0.064 0.000 0.251 23 K C -0.929 175.801 176.600 0.216 0.000 0.954 23 K CA -1.336 55.086 56.287 0.225 0.000 0.820 23 K CB 1.609 34.196 32.500 0.146 0.000 1.292 23 K HN 0.646 nan 8.250 nan 0.000 0.436 24 N N -0.961 117.819 118.700 0.133 0.000 2.381 24 N HA -0.021 4.758 4.740 0.064 0.000 0.254 24 N C 0.852 176.382 175.510 0.034 0.000 1.264 24 N CA -0.273 52.825 53.050 0.079 0.000 0.942 24 N CB 0.116 38.639 38.487 0.060 0.000 1.190 24 N HN 0.643 nan 8.380 nan 0.000 0.495 25 T N -3.114 111.436 114.554 -0.005 0.000 2.946 25 T HA -0.184 4.204 4.350 0.064 0.000 0.271 25 T C 0.912 175.612 174.700 -0.000 0.000 1.104 25 T CA 1.343 63.431 62.100 -0.021 0.000 1.114 25 T CB -0.816 68.031 68.868 -0.034 0.000 0.867 25 T HN 0.619 nan 8.240 nan 0.000 0.513 26 N N 0.707 119.414 118.700 0.012 0.000 2.463 26 N HA 0.238 5.017 4.740 0.064 0.000 0.181 26 N C 1.343 176.866 175.510 0.022 0.000 1.078 26 N CA 0.248 53.307 53.050 0.015 0.000 0.902 26 N CB -0.014 38.483 38.487 0.017 0.000 0.970 26 N HN 0.655 nan 8.380 nan 0.000 0.451 27 G N 0.643 109.462 108.800 0.032 0.000 2.157 27 G HA2 -0.207 3.791 3.960 0.064 0.000 0.239 27 G HA3 -0.207 3.791 3.960 0.064 0.000 0.239 27 G C -0.365 174.563 174.900 0.046 0.000 0.982 27 G CA -0.444 44.679 45.100 0.039 0.000 0.650 27 G HN 0.241 nan 8.290 nan 0.000 0.527 28 N N 0.805 119.534 118.700 0.049 0.000 2.473 28 N HA 0.624 5.403 4.740 0.064 0.000 0.291 28 N C 0.531 176.083 175.510 0.069 0.000 1.083 28 N CA 0.408 53.488 53.050 0.050 0.000 0.951 28 N CB 1.579 40.090 38.487 0.040 0.000 1.164 28 N HN 0.640 nan 8.380 nan 0.000 0.480 29 A N 1.421 124.280 122.820 0.065 0.000 2.511 29 A HA 0.189 4.548 4.320 0.064 0.000 0.242 29 A C 0.277 177.913 177.584 0.086 0.000 1.069 29 A CA 0.395 52.480 52.037 0.080 0.000 0.763 29 A CB 0.048 19.083 19.000 0.059 0.000 1.001 29 A HN 0.727 nan 8.150 nan 0.000 0.498 30 Q N 2.202 122.072 119.800 0.116 0.000 2.438 30 Q HA 0.418 4.796 4.340 0.064 0.000 0.272 30 Q C -3.030 173.052 176.000 0.137 0.000 0.994 30 Q CA -1.660 54.207 55.803 0.106 0.000 0.887 30 Q CB 2.000 30.795 28.738 0.094 0.000 1.432 30 Q HN 0.451 nan 8.270 nan 0.000 0.392 31 P HA -0.047 nan 4.420 nan 0.000 0.265 31 P C 0.393 177.766 177.300 0.122 0.000 1.193 31 P CA -0.096 63.077 63.100 0.122 0.000 0.765 31 P CB 0.532 32.285 31.700 0.089 0.000 0.823 32 L N 4.920 126.217 121.223 0.123 0.000 2.013 32 L HA -0.248 4.131 4.340 0.064 0.000 0.212 32 L C 2.111 179.002 176.870 0.035 0.000 1.073 32 L CA 1.980 56.824 54.840 0.006 0.000 0.753 32 L CB -1.112 40.810 42.059 -0.228 0.000 0.890 32 L HN 0.476 nan 8.230 nan 0.000 0.432 33 E N -1.065 119.189 120.200 0.089 0.000 2.160 33 E HA -0.260 4.129 4.350 0.064 0.000 0.195 33 E C 1.578 178.117 176.600 -0.101 0.000 0.991 33 E CA 1.640 57.956 56.400 -0.139 0.000 0.810 33 E CB -0.879 28.749 29.700 -0.120 0.000 0.742 33 E HN 0.626 nan 8.360 nan 0.000 0.466 34 N N 1.018 119.709 118.700 -0.015 0.000 2.216 34 N HA 0.011 4.789 4.740 0.064 0.000 0.183 34 N C 2.213 177.725 175.510 0.003 0.000 1.017 34 N CA 0.854 53.899 53.050 -0.008 0.000 0.861 34 N CB -0.151 38.348 38.487 0.020 0.000 0.986 34 N HN 0.275 nan 8.380 nan 0.000 0.428 35 I N 1.243 121.835 120.570 0.037 0.000 2.179 35 I HA -0.224 3.984 4.170 0.064 0.000 0.242 35 I C 2.138 178.275 176.117 0.034 0.000 1.088 35 I CA 0.838 62.179 61.300 0.068 0.000 1.357 35 I CB -0.235 37.863 38.000 0.164 0.000 1.051 35 I HN 0.026 nan 8.210 nan 0.000 0.409 36 L N 0.553 121.773 121.223 -0.005 0.000 2.012 36 L HA -0.239 4.140 4.340 0.064 0.000 0.210 36 L C 2.894 179.704 176.870 -0.101 0.000 1.073 36 L CA 1.548 56.343 54.840 -0.075 0.000 0.748 36 L CB -0.844 41.098 42.059 -0.196 0.000 0.891 36 L HN 0.254 nan 8.230 nan 0.000 0.431 37 A N 0.085 122.840 122.820 -0.108 0.000 1.883 37 A HA -0.210 4.149 4.320 0.064 0.000 0.217 37 A C 2.511 180.068 177.584 -0.045 0.000 1.186 37 A CA 1.867 53.850 52.037 -0.090 0.000 0.624 37 A CB -0.838 18.111 19.000 -0.085 0.000 0.822 37 A HN 0.422 nan 8.150 nan 0.000 0.444 38 A N -0.224 122.582 122.820 -0.024 0.000 2.024 38 A HA -0.166 4.193 4.320 0.064 0.000 0.220 38 A C 1.540 179.127 177.584 0.005 0.000 1.164 38 A CA 1.799 53.832 52.037 -0.006 0.000 0.643 38 A CB -0.626 18.377 19.000 0.005 0.000 0.806 38 A HN 0.619 nan 8.150 nan 0.000 0.451 39 N N -1.450 117.258 118.700 0.013 0.000 2.276 39 N HA 0.357 5.136 4.740 0.064 0.000 0.212 39 N C 0.917 176.482 175.510 0.090 0.000 1.127 39 N CA 0.923 54.003 53.050 0.050 0.000 0.834 39 N CB 0.662 39.193 38.487 0.074 0.000 1.014 39 N HN 0.537 nan 8.380 nan 0.000 0.491 40 G N -1.020 107.805 108.800 0.041 0.000 2.213 40 G HA2 -0.268 3.730 3.960 0.064 0.000 0.226 40 G HA3 -0.268 3.730 3.960 0.064 0.000 0.226 40 G C 0.053 174.959 174.900 0.010 0.000 0.992 40 G CA -0.093 45.042 45.100 0.057 0.000 0.632 40 G HN 0.162 nan 8.290 nan 0.000 0.511 41 V N 2.423 122.277 119.914 -0.100 0.000 2.599 41 V HA 0.332 4.491 4.120 0.064 0.000 0.300 41 V C 1.233 177.219 176.094 -0.180 0.000 1.034 41 V CA 1.038 63.173 62.300 -0.275 0.000 1.115 41 V CB 1.273 32.837 31.823 -0.432 0.000 0.934 41 V HN 0.699 nan 8.190 nan 0.000 0.485 42 N N 1.524 120.130 118.700 -0.156 0.000 2.159 42 N HA 0.095 4.874 4.740 0.064 0.000 0.217 42 N C -0.048 175.430 175.510 -0.053 0.000 1.223 42 N CA -0.186 52.809 53.050 -0.093 0.000 0.896 42 N CB 0.984 39.437 38.487 -0.057 0.000 1.064 42 N HN 0.570 nan 8.380 nan 0.000 0.518 43 T N 0.244 114.755 114.554 -0.071 0.000 2.956 43 T HA 0.544 4.933 4.350 0.064 0.000 0.312 43 T C -1.044 173.684 174.700 0.046 0.000 1.151 43 T CA -0.774 61.365 62.100 0.065 0.000 1.024 43 T CB 2.312 71.365 68.868 0.308 0.000 1.140 43 T HN 0.118 nan 8.240 nan 0.000 0.473 44 V N 0.576 120.501 119.914 0.019 0.000 2.604 44 V HA 0.783 4.941 4.120 0.064 0.000 0.305 44 V C -0.216 175.936 176.094 0.097 0.000 1.043 44 V CA -1.212 61.043 62.300 -0.074 0.000 0.888 44 V CB 1.748 33.181 31.823 -0.649 0.000 0.995 44 V HN 0.908 nan 8.190 nan 0.000 0.429 45 R N 2.980 123.528 120.500 0.080 0.000 2.428 45 R HA 0.655 5.034 4.340 0.064 0.000 0.294 45 R C -0.761 175.502 176.300 -0.062 0.000 1.000 45 R CA -0.397 55.555 56.100 -0.247 0.000 0.960 45 R CB 1.385 31.319 30.300 -0.609 0.000 1.076 45 R HN 0.942 nan 8.270 nan 0.000 0.475 46 Q N 3.608 123.317 119.800 -0.152 0.000 2.305 46 Q HA 0.289 4.668 4.340 0.064 0.000 0.271 46 Q C -1.123 174.752 176.000 -0.209 0.000 1.046 46 Q CA -0.992 54.752 55.803 -0.099 0.000 0.798 46 Q CB 2.797 31.534 28.738 -0.001 0.000 1.286 46 Q HN 0.618 nan 8.270 nan 0.000 0.435 47 R N 0.115 120.433 120.500 -0.303 0.000 2.390 47 R HA 0.582 4.961 4.340 0.064 0.000 0.291 47 R C -0.759 175.257 176.300 -0.475 0.000 1.070 47 R CA -0.563 55.292 56.100 -0.409 0.000 1.014 47 R CB 0.668 30.553 30.300 -0.692 0.000 1.007 47 R HN 0.192 nan 8.270 nan 0.000 0.466 48 V N 3.402 123.156 119.914 -0.266 0.000 2.409 48 V HA 0.332 4.491 4.120 0.064 0.000 0.291 48 V C -0.792 175.432 176.094 0.217 0.000 1.020 48 V CA -0.744 61.511 62.300 -0.074 0.000 0.848 48 V CB 1.136 32.962 31.823 0.006 0.000 0.990 48 V HN 0.665 nan 8.190 nan 0.000 0.430 49 W N 3.190 124.455 121.300 -0.059 0.000 2.570 49 W HA 0.609 5.307 4.660 0.063 0.000 0.337 49 W C 0.969 177.511 176.519 0.039 0.000 1.067 49 W CA -1.170 56.132 57.345 -0.072 0.000 1.229 49 W CB 1.335 30.689 29.460 -0.176 0.000 1.355 49 W HN 0.303 nan 8.180 nan 0.000 0.555 50 V N 2.023 122.042 119.914 0.175 0.000 2.216 50 V HA -0.222 3.936 4.120 0.064 0.000 0.243 50 V C 0.638 176.821 176.094 0.148 0.000 1.044 50 V CA 1.680 64.049 62.300 0.115 0.000 0.995 50 V CB -0.387 31.270 31.823 -0.277 0.000 0.633 50 V HN 0.504 nan 8.190 nan 0.000 0.446 51 N N -0.098 118.631 118.700 0.048 0.000 2.687 51 N HA 0.247 5.025 4.740 0.064 0.000 0.275 51 N C -2.840 172.689 175.510 0.032 0.000 1.789 51 N CA -0.754 52.331 53.050 0.058 0.000 0.806 51 N CB 0.944 39.459 38.487 0.048 0.000 1.256 51 N HN 0.383 nan 8.380 nan 0.000 0.500 52 P HA 0.065 nan 4.420 nan 0.000 0.268 52 P C 0.847 178.161 177.300 0.023 0.000 1.204 52 P CA -0.039 63.106 63.100 0.075 0.000 0.768 52 P CB 1.341 33.167 31.700 0.210 0.000 0.842 53 A N 4.462 127.286 122.820 0.006 0.000 1.892 53 A HA -0.240 4.118 4.320 0.064 0.000 0.218 53 A C 1.517 179.092 177.584 -0.014 0.000 1.188 53 A CA 2.330 54.365 52.037 -0.003 0.000 0.631 53 A CB -1.363 17.634 19.000 -0.005 0.000 0.822 53 A HN 0.643 nan 8.150 nan 0.000 0.447 54 D N -2.455 117.929 120.400 -0.027 0.000 2.349 54 D HA 0.303 4.982 4.640 0.064 0.000 0.224 54 D C 1.202 177.444 176.300 -0.095 0.000 1.029 54 D CA 1.059 55.025 54.000 -0.056 0.000 0.879 54 D CB -0.525 40.236 40.800 -0.066 0.000 0.906 54 D HN 0.834 nan 8.370 nan 0.000 0.528 55 G N -0.068 108.679 108.800 -0.088 0.000 2.245 55 G HA2 -0.341 3.658 3.960 0.064 0.000 0.264 55 G HA3 -0.341 3.658 3.960 0.064 0.000 0.264 55 G C 0.137 174.874 174.900 -0.273 0.000 0.985 55 G CA 0.073 45.107 45.100 -0.110 0.000 0.625 55 G HN 0.423 nan 8.290 nan 0.000 0.536 56 N N 0.701 119.108 118.700 -0.488 0.000 2.454 56 N HA 0.327 5.106 4.740 0.064 0.000 0.260 56 N C 0.754 175.429 175.510 -1.391 0.000 1.218 56 N CA 0.832 53.181 53.050 -1.168 0.000 0.904 56 N CB -0.017 37.646 38.487 -1.373 0.000 1.065 56 N HN 0.471 nan 8.380 nan 0.000 0.462 57 Y N -2.844 116.585 120.300 -1.452 0.000 4.841 57 Y HA -0.335 4.254 4.550 0.065 0.000 0.242 57 Y C 0.900 176.507 175.900 -0.487 0.000 1.002 57 Y CA 0.387 57.823 58.100 -1.106 0.000 2.011 57 Y CB -2.712 34.789 38.460 -1.598 0.000 1.554 57 Y HN 0.691 nan 8.280 nan 0.000 0.618 58 N N -0.593 118.008 118.700 -0.165 0.000 2.327 58 N HA 0.314 5.092 4.740 0.064 0.000 0.257 58 N C 1.112 176.676 175.510 0.090 0.000 1.281 58 N CA -0.252 52.819 53.050 0.035 0.000 0.942 58 N CB 0.700 39.217 38.487 0.050 0.000 1.199 58 N HN 0.074 nan 8.380 nan 0.000 0.532 59 L N 0.370 121.673 121.223 0.133 0.000 2.042 59 L HA -0.182 4.196 4.340 0.064 0.000 0.210 59 L C 1.615 178.533 176.870 0.080 0.000 1.076 59 L CA 1.869 56.779 54.840 0.117 0.000 0.749 59 L CB -0.925 41.213 42.059 0.132 0.000 0.893 59 L HN 0.615 nan 8.230 nan 0.000 0.432 60 D N -1.768 118.675 120.400 0.072 0.000 2.117 60 D HA -0.264 4.414 4.640 0.064 0.000 0.197 60 D C 2.014 178.332 176.300 0.030 0.000 0.987 60 D CA 1.521 55.545 54.000 0.040 0.000 0.829 60 D CB -0.313 40.505 40.800 0.030 0.000 0.961 60 D HN 0.473 nan 8.370 nan 0.000 0.460 61 Y N 1.987 122.233 120.300 -0.091 0.000 2.165 61 Y HA -0.187 4.401 4.550 0.064 0.000 0.286 61 Y C 1.918 177.734 175.900 -0.139 0.000 1.155 61 Y CA 1.537 59.550 58.100 -0.145 0.000 1.164 61 Y CB -0.231 38.102 38.460 -0.211 0.000 0.978 61 Y HN -0.077 nan 8.280 nan 0.000 0.513 62 N N 0.276 119.052 118.700 0.128 0.000 2.216 62 N HA -0.143 4.636 4.740 0.064 0.000 0.183 62 N C 1.926 177.423 175.510 -0.022 0.000 1.017 62 N CA 1.649 54.724 53.050 0.042 0.000 0.861 62 N CB -0.146 38.366 38.487 0.041 0.000 0.986 62 N HN 0.437 nan 8.380 nan 0.000 0.428 63 I N 1.284 121.845 120.570 -0.016 0.000 2.252 63 I HA -0.208 4.000 4.170 0.064 0.000 0.245 63 I C 2.442 178.532 176.117 -0.046 0.000 1.102 63 I CA 0.665 61.955 61.300 -0.017 0.000 1.385 63 I CB -0.247 37.750 38.000 -0.005 0.000 1.064 63 I HN 0.040 nan 8.210 nan 0.000 0.414 64 A N 1.624 124.384 122.820 -0.100 0.000 1.883 64 A HA -0.211 4.147 4.320 0.064 0.000 0.217 64 A C 2.287 179.785 177.584 -0.143 0.000 1.186 64 A CA 2.058 54.013 52.037 -0.136 0.000 0.624 64 A CB -0.925 17.950 19.000 -0.209 0.000 0.822 64 A HN 0.603 nan 8.150 nan 0.000 0.444 65 I N -3.247 117.190 120.570 -0.223 0.000 2.617 65 I HA 0.094 4.303 4.170 0.064 0.000 0.256 65 I C 2.315 178.522 176.117 0.150 0.000 1.167 65 I CA 1.147 62.354 61.300 -0.155 0.000 1.469 65 I CB -0.433 37.266 38.000 -0.503 0.000 1.098 65 I HN 0.170 nan 8.210 nan 0.000 0.436 66 A N 2.076 124.948 122.820 0.088 0.000 1.930 66 A HA -0.138 4.220 4.320 0.064 0.000 0.217 66 A C 2.393 180.028 177.584 0.085 0.000 1.175 66 A CA 1.542 53.651 52.037 0.121 0.000 0.627 66 A CB -0.478 18.559 19.000 0.062 0.000 0.815 66 A HN 0.451 nan 8.150 nan 0.000 0.443 67 K N -0.590 119.838 120.400 0.047 0.000 2.097 67 K HA -0.110 4.249 4.320 0.064 0.000 0.206 67 K C 2.289 178.917 176.600 0.047 0.000 1.049 67 K CA 1.413 57.719 56.287 0.031 0.000 0.933 67 K CB -0.168 32.336 32.500 0.007 0.000 0.717 67 K HN 0.391 nan 8.250 nan 0.000 0.442 68 R N 0.358 120.907 120.500 0.082 0.000 2.075 68 R HA -0.076 4.303 4.340 0.064 0.000 0.232 68 R C 2.385 178.749 176.300 0.105 0.000 1.126 68 R CA 1.212 57.380 56.100 0.113 0.000 0.963 68 R CB -0.299 30.108 30.300 0.179 0.000 0.858 68 R HN 0.177 nan 8.270 nan 0.000 0.435 69 A N 1.509 124.408 122.820 0.131 0.000 1.877 69 A HA -0.223 4.136 4.320 0.064 0.000 0.216 69 A C 2.053 179.609 177.584 -0.048 0.000 1.186 69 A CA 1.549 53.551 52.037 -0.057 0.000 0.620 69 A CB -0.428 18.528 19.000 -0.073 0.000 0.822 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 K N -0.249 120.152 120.400 0.000 0.000 2.032 70 K HA -0.152 4.207 4.320 0.064 0.000 0.209 70 K C 2.057 178.652 176.600 -0.009 0.000 1.048 70 K CA 1.421 57.707 56.287 -0.003 0.000 0.927 70 K CB -0.354 32.153 32.500 0.012 0.000 0.712 70 K HN 0.367 nan 8.250 nan 0.000 0.441 71 A N 0.510 123.330 122.820 0.000 0.000 2.070 71 A HA -0.026 4.332 4.320 0.064 0.000 0.220 71 A C 2.003 179.580 177.584 -0.013 0.000 1.159 71 A CA 1.625 53.661 52.037 -0.001 0.000 0.656 71 A CB -0.420 18.586 19.000 0.009 0.000 0.800 71 A HN 0.465 nan 8.150 nan 0.000 0.453 72 A N -1.801 121.001 122.820 -0.030 0.000 2.307 72 A HA 0.445 4.803 4.320 0.064 0.000 0.218 72 A C 1.625 179.173 177.584 -0.059 0.000 1.228 72 A CA 0.995 53.002 52.037 -0.049 0.000 0.857 72 A CB -0.860 18.091 19.000 -0.082 0.000 0.897 72 A HN 1.805 nan 8.150 nan 0.000 0.495 73 G N -0.858 107.914 108.800 -0.047 0.000 2.143 73 G HA2 -0.210 3.788 3.960 0.064 0.000 0.248 73 G HA3 -0.210 3.788 3.960 0.064 0.000 0.248 73 G C -0.038 174.828 174.900 -0.057 0.000 0.991 73 G CA 0.395 45.470 45.100 -0.043 0.000 0.689 73 G HN 0.466 nan 8.290 nan 0.000 0.522 74 L N 0.644 121.817 121.223 -0.084 0.000 2.307 74 L HA 0.678 5.057 4.340 0.064 0.000 0.282 74 L C 1.307 178.146 176.870 -0.052 0.000 1.051 74 L CA -0.507 54.270 54.840 -0.105 0.000 0.804 74 L CB 1.466 43.392 42.059 -0.222 0.000 1.197 74 L HN 0.183 nan 8.230 nan 0.000 0.431 75 G N 1.950 110.748 108.800 -0.002 0.000 2.572 75 G HA2 0.480 4.479 3.960 0.064 0.000 0.261 75 G HA3 0.480 4.479 3.960 0.064 0.000 0.261 75 G C -0.636 174.301 174.900 0.061 0.000 1.197 75 G CA -0.321 44.812 45.100 0.054 0.000 0.870 75 G HN 0.321 nan 8.290 nan 0.000 0.548 76 V N 1.305 121.267 119.914 0.079 0.000 2.495 76 V HA 0.305 4.463 4.120 0.064 0.000 0.298 76 V C -1.124 175.046 176.094 0.128 0.000 1.031 76 V CA -0.893 61.461 62.300 0.091 0.000 0.871 76 V CB 1.564 33.426 31.823 0.065 0.000 0.988 76 V HN 0.665 nan 8.190 nan 0.000 0.432 77 Y N 6.025 126.300 120.300 -0.043 0.000 2.402 77 Y HA 0.554 5.144 4.550 0.067 0.000 0.332 77 Y C -0.610 175.196 175.900 -0.156 0.000 0.960 77 Y CA -2.153 55.862 58.100 -0.141 0.000 1.228 77 Y CB 0.900 39.199 38.460 -0.269 0.000 1.120 77 Y HN 0.424 nan 8.280 nan 0.000 0.491 78 I N 6.056 126.720 120.570 0.158 0.000 2.352 78 I HA 0.088 4.296 4.170 0.064 0.000 0.290 78 I C -0.109 175.947 176.117 -0.102 0.000 1.036 78 I CA -0.108 61.120 61.300 -0.121 0.000 1.336 78 I CB 0.928 38.718 38.000 -0.350 0.000 1.407 78 I HN 0.581 nan 8.210 nan 0.000 0.497 79 D N 7.466 127.756 120.400 -0.185 0.000 2.485 79 D HA 0.229 4.908 4.640 0.064 0.000 0.229 79 D C -0.707 175.605 176.300 0.021 0.000 1.101 79 D CA -0.409 53.577 54.000 -0.023 0.000 0.906 79 D CB 0.142 40.916 40.800 -0.043 0.000 1.019 79 D HN 0.013 nan 8.370 nan 0.000 0.516 80 F N 2.502 122.463 119.950 0.018 0.000 2.502 80 F HA 0.159 4.724 4.527 0.063 0.000 0.371 80 F C 1.888 177.588 175.800 -0.166 0.000 1.083 80 F CA 0.031 57.926 58.000 -0.175 0.000 1.174 80 F CB 0.731 39.341 39.000 -0.649 0.000 1.096 80 F HN 0.516 nan 8.300 nan 0.000 0.545 81 H N 3.033 122.135 119.070 0.053 0.000 2.544 81 H HA -0.040 4.555 4.556 0.065 0.000 0.269 81 H C -0.025 175.305 175.328 0.003 0.000 0.970 81 H CA 0.145 56.215 56.048 0.035 0.000 1.219 81 H CB 0.165 29.999 29.762 0.120 0.000 1.421 81 H HN 0.544 nan 8.280 nan 0.000 0.555 82 Y N 0.989 121.386 120.300 0.161 0.000 3.078 82 Y HA -0.239 4.348 4.550 0.063 0.000 0.202 82 Y C 0.279 175.967 175.900 -0.353 0.000 1.322 82 Y CA 0.643 58.655 58.100 -0.147 0.000 1.118 82 Y CB -2.010 36.432 38.460 -0.030 0.000 1.343 82 Y HN 0.100 nan 8.280 nan 0.000 0.499 83 S N -1.314 114.241 115.700 -0.242 0.000 2.595 83 S HA 0.481 4.990 4.470 0.064 0.000 0.270 83 S C 0.191 174.531 174.600 -0.432 0.000 1.145 83 S CA -0.530 57.434 58.200 -0.393 0.000 0.825 83 S CB 1.206 64.197 63.200 -0.349 0.000 1.107 83 S HN 0.110 nan 8.310 nan 0.000 0.461 84 D N 1.151 121.277 120.400 -0.456 0.000 2.349 84 D HA 0.200 4.879 4.640 0.064 0.000 0.215 84 D C 0.653 176.533 176.300 -0.700 0.000 1.016 84 D CA 0.742 54.517 54.000 -0.374 0.000 0.870 84 D CB 0.696 41.340 40.800 -0.259 0.000 0.917 84 D HN 0.436 nan 8.370 nan 0.000 0.524 85 T N -1.681 112.213 114.554 -1.100 0.000 2.681 85 T HA 0.287 4.676 4.350 0.064 0.000 0.296 85 T C -1.408 172.349 174.700 -1.571 0.000 1.157 85 T CA -0.805 60.233 62.100 -1.771 0.000 1.025 85 T CB 0.246 68.642 68.868 -0.787 0.000 1.441 85 T HN -0.084 nan 8.240 nan 0.000 0.504 86 W N 1.825 122.561 121.300 -0.940 0.000 2.493 86 W HA 0.400 5.098 4.660 0.063 0.000 0.337 86 W C 0.542 176.960 176.519 -0.169 0.000 1.234 86 W CA -0.127 57.107 57.345 -0.185 0.000 1.286 86 W CB -0.117 29.325 29.460 -0.030 0.000 1.188 86 W HN 0.689 nan 8.180 nan 0.000 0.564 87 A N 4.002 126.963 122.820 0.235 0.000 2.287 87 A HA 0.675 5.034 4.320 0.064 0.000 0.317 87 A C -0.689 176.822 177.584 -0.123 0.000 1.220 87 A CA -0.617 51.371 52.037 -0.082 0.000 0.835 87 A CB 0.589 19.468 19.000 -0.203 0.000 1.180 87 A HN 0.623 nan 8.150 nan 0.000 0.500 88 D N 1.571 121.892 120.400 -0.133 0.000 2.752 88 D HA 0.527 5.206 4.640 0.064 0.000 0.313 88 D C -2.692 173.522 176.300 -0.144 0.000 1.225 88 D CA -1.385 52.536 54.000 -0.131 0.000 0.976 88 D CB 0.395 41.155 40.800 -0.068 0.000 1.443 88 D HN 0.049 nan 8.370 nan 0.000 0.515 89 P HA -0.008 nan 4.420 nan 0.000 0.221 89 P C 0.679 178.036 177.300 0.094 0.000 1.145 89 P CA 1.957 65.054 63.100 -0.005 0.000 0.795 89 P CB 0.108 31.795 31.700 -0.022 0.000 0.775 90 A N -2.393 120.423 122.820 -0.007 0.000 2.390 90 A HA 0.149 4.508 4.320 0.064 0.000 0.232 90 A C -0.176 177.057 177.584 -0.585 0.000 1.233 90 A CA 0.257 52.243 52.037 -0.086 0.000 0.907 90 A CB -0.516 18.380 19.000 -0.173 0.000 0.967 90 A HN 0.203 nan 8.150 nan 0.000 0.512 91 H N -0.518 118.303 119.070 -0.416 0.000 3.181 91 H HA 0.470 5.064 4.556 0.064 0.000 0.331 91 H C -0.993 173.843 175.328 -0.820 0.000 0.988 91 H CA -0.421 55.284 56.048 -0.572 0.000 1.449 91 H CB 1.040 30.649 29.762 -0.254 0.000 1.749 91 H HN 0.057 nan 8.280 nan 0.000 0.501 92 Q N 2.620 121.704 119.800 -1.194 0.000 3.048 92 Q HA 0.190 4.569 4.340 0.064 0.000 0.337 92 Q C -0.521 175.126 176.000 -0.589 0.000 0.845 92 Q CA -0.299 54.924 55.803 -0.968 0.000 0.942 92 Q CB 1.151 29.002 28.738 -1.478 0.000 1.454 92 Q HN 0.650 nan 8.270 nan 0.000 0.392 93 T N 1.483 115.823 114.554 -0.357 0.000 2.853 93 T HA 0.133 4.522 4.350 0.064 0.000 0.298 93 T C 0.645 175.213 174.700 -0.221 0.000 0.978 93 T CA -0.161 61.817 62.100 -0.205 0.000 1.152 93 T CB 0.228 68.998 68.868 -0.164 0.000 0.914 93 T HN 0.321 nan 8.240 nan 0.000 0.539 94 M N 5.856 125.371 119.600 -0.142 0.000 2.261 94 M HA 0.140 4.659 4.480 0.064 0.000 0.350 94 M C -2.324 173.787 176.300 -0.314 0.000 1.343 94 M CA -1.463 53.733 55.300 -0.172 0.000 1.003 94 M CB 0.009 32.587 32.600 -0.036 0.000 1.848 94 M HN 0.250 nan 8.290 nan 0.000 0.456 95 P HA 0.172 nan 4.420 nan 0.000 0.268 95 P C -1.341 175.699 177.300 -0.433 0.000 1.205 95 P CA -0.123 62.520 63.100 -0.761 0.000 0.771 95 P CB 0.489 31.163 31.700 -1.709 0.000 0.858 96 A N 3.041 125.717 122.820 -0.240 0.000 2.520 96 A HA 0.421 4.780 4.320 0.064 0.000 0.245 96 A C 1.560 179.169 177.584 0.041 0.000 1.072 96 A CA 0.886 52.878 52.037 -0.075 0.000 0.761 96 A CB -1.291 17.678 19.000 -0.051 0.000 1.004 96 A HN 0.860 nan 8.150 nan 0.000 0.499 97 G N 0.860 109.725 108.800 0.109 0.000 2.234 97 G HA2 -0.219 3.780 3.960 0.064 0.000 0.235 97 G HA3 -0.219 3.780 3.960 0.064 0.000 0.235 97 G C -0.054 175.029 174.900 0.306 0.000 0.997 97 G CA 0.186 45.399 45.100 0.188 0.000 0.623 97 G HN 0.757 nan 8.290 nan 0.000 0.514 98 W N 3.370 124.655 121.300 -0.025 0.000 2.218 98 W HA 0.574 5.271 4.660 0.063 0.000 0.326 98 W C -1.195 175.318 176.519 -0.010 0.000 1.276 98 W CA -2.081 55.249 57.345 -0.025 0.000 1.210 98 W CB 0.053 29.485 29.460 -0.046 0.000 1.143 98 W HN 0.078 nan 8.180 nan 0.000 0.563 99 P HA 0.125 nan 4.420 nan 0.000 0.274 99 P C 0.114 177.485 177.300 0.118 0.000 1.231 99 P CA -0.062 63.100 63.100 0.103 0.000 0.790 99 P CB 1.503 33.234 31.700 0.052 0.000 0.951 100 S N -0.688 115.064 115.700 0.087 0.000 2.470 100 S HA -0.021 4.488 4.470 0.064 0.000 0.222 100 S C 0.673 175.309 174.600 0.060 0.000 1.024 100 S CA 0.086 58.333 58.200 0.078 0.000 0.931 100 S CB -0.333 62.902 63.200 0.059 0.000 0.791 100 S HN 0.684 nan 8.310 nan 0.000 0.513 101 D N 1.814 122.244 120.400 0.050 0.000 2.424 101 D HA 0.018 4.696 4.640 0.064 0.000 0.244 101 D C 1.169 177.494 176.300 0.042 0.000 1.134 101 D CA -0.316 53.706 54.000 0.037 0.000 0.881 101 D CB 1.068 41.886 40.800 0.031 0.000 1.191 101 D HN 0.006 nan 8.370 nan 0.000 0.445 102 I N 2.116 122.703 120.570 0.028 0.000 2.151 102 I HA -0.331 3.878 4.170 0.064 0.000 0.243 102 I C 1.390 177.524 176.117 0.029 0.000 1.080 102 I CA 1.747 63.064 61.300 0.028 0.000 1.339 102 I CB -0.317 37.688 38.000 0.009 0.000 1.039 102 I HN 0.361 nan 8.210 nan 0.000 0.409 103 D N 0.542 120.952 120.400 0.017 0.000 2.092 103 D HA -0.191 4.488 4.640 0.064 0.000 0.193 103 D C 1.974 178.315 176.300 0.069 0.000 0.994 103 D CA 1.541 55.545 54.000 0.008 0.000 0.828 103 D CB -0.566 40.226 40.800 -0.013 0.000 0.963 103 D HN 0.446 nan 8.370 nan 0.000 0.450 104 N N 0.268 119.027 118.700 0.099 0.000 2.270 104 N HA -0.092 4.687 4.740 0.064 0.000 0.181 104 N C 1.940 177.515 175.510 0.109 0.000 1.016 104 N CA 0.188 53.333 53.050 0.157 0.000 0.870 104 N CB -0.157 38.396 38.487 0.110 0.000 0.979 104 N HN 0.136 nan 8.380 nan 0.000 0.431 105 L N 1.630 122.897 121.223 0.073 0.000 2.046 105 L HA -0.119 4.259 4.340 0.064 0.000 0.208 105 L C 2.447 179.345 176.870 0.047 0.000 1.077 105 L CA 1.628 56.500 54.840 0.053 0.000 0.747 105 L CB -0.983 41.132 42.059 0.093 0.000 0.896 105 L HN 0.168 nan 8.230 nan 0.000 0.432 106 S N -1.820 113.928 115.700 0.081 0.000 2.382 106 S HA -0.255 4.254 4.470 0.064 0.000 0.228 106 S C 1.941 176.647 174.600 0.176 0.000 1.027 106 S CA 0.975 59.233 58.200 0.097 0.000 0.991 106 S CB -1.282 61.963 63.200 0.074 0.000 0.823 106 S HN 0.638 nan 8.310 nan 0.000 0.469 107 W N 2.604 123.876 121.300 -0.047 0.000 2.388 107 W HA 0.212 4.911 4.660 0.066 0.000 0.294 107 W C 2.310 178.796 176.519 -0.055 0.000 1.212 107 W CA 0.785 58.105 57.345 -0.041 0.000 1.271 107 W CB -0.556 28.865 29.460 -0.066 0.000 1.126 107 W HN 0.192 nan 8.180 nan 0.000 0.535 108 K N 0.535 120.912 120.400 -0.037 0.000 2.057 108 K HA -0.157 4.201 4.320 0.064 0.000 0.206 108 K C 2.081 178.400 176.600 -0.469 0.000 1.050 108 K CA 1.244 57.283 56.287 -0.413 0.000 0.935 108 K CB -1.196 30.893 32.500 -0.685 0.000 0.715 108 K HN 0.223 nan 8.250 nan 0.000 0.439 109 L N 0.588 121.625 121.223 -0.310 0.000 2.046 109 L HA -0.186 4.193 4.340 0.064 0.000 0.208 109 L C 2.276 179.144 176.870 -0.003 0.000 1.077 109 L CA 1.776 56.501 54.840 -0.190 0.000 0.747 109 L CB -0.926 41.072 42.059 -0.102 0.000 0.896 109 L HN 0.268 nan 8.230 nan 0.000 0.432 110 Y N 0.328 120.620 120.300 -0.013 0.000 2.114 110 Y HA -0.270 4.317 4.550 0.062 0.000 0.284 110 Y C 2.406 178.326 175.900 0.033 0.000 1.143 110 Y CA 2.121 60.260 58.100 0.064 0.000 1.135 110 Y CB -0.332 38.227 38.460 0.165 0.000 0.980 110 Y HN 0.324 nan 8.280 nan 0.000 0.499 111 N N -0.303 118.453 118.700 0.093 0.000 2.069 111 N HA -0.263 4.516 4.740 0.064 0.000 0.191 111 N C 1.737 177.180 175.510 -0.111 0.000 1.031 111 N CA 1.864 54.878 53.050 -0.060 0.000 0.852 111 N CB -1.207 37.202 38.487 -0.131 0.000 1.018 111 N HN 0.604 nan 8.380 nan 0.000 0.423 112 Y N 1.793 121.975 120.300 -0.196 0.000 2.128 112 Y HA -0.201 4.386 4.550 0.063 0.000 0.284 112 Y C 2.257 178.110 175.900 -0.078 0.000 1.154 112 Y CA 1.909 59.957 58.100 -0.086 0.000 1.149 112 Y CB -0.718 37.750 38.460 0.014 0.000 0.976 112 Y HN -0.011 nan 8.280 nan 0.000 0.505 113 T N 1.428 115.871 114.554 -0.185 0.000 2.737 113 T HA -0.192 4.197 4.350 0.064 0.000 0.265 113 T C 1.790 176.317 174.700 -0.287 0.000 1.038 113 T CA 1.501 63.405 62.100 -0.327 0.000 1.144 113 T CB -0.741 68.049 68.868 -0.130 0.000 0.866 113 T HN 0.348 nan 8.240 nan 0.000 0.434 114 L N 1.819 122.848 121.223 -0.322 0.000 2.012 114 L HA -0.112 4.267 4.340 0.064 0.000 0.210 114 L C 2.094 178.857 176.870 -0.179 0.000 1.073 114 L CA 2.178 56.846 54.840 -0.287 0.000 0.748 114 L CB -0.927 40.866 42.059 -0.443 0.000 0.891 114 L HN 0.211 nan 8.230 nan 0.000 0.431 115 D N -0.708 119.580 120.400 -0.186 0.000 2.104 115 D HA -0.221 4.457 4.640 0.064 0.000 0.194 115 D C 2.095 178.322 176.300 -0.122 0.000 0.994 115 D CA 1.682 55.605 54.000 -0.129 0.000 0.830 115 D CB -0.136 40.595 40.800 -0.114 0.000 0.959 115 D HN 0.480 nan 8.370 nan 0.000 0.452 116 A N 0.436 123.128 122.820 -0.214 0.000 1.902 116 A HA 0.007 4.366 4.320 0.064 0.000 0.217 116 A C 2.405 180.003 177.584 0.023 0.000 1.181 116 A CA 2.346 54.319 52.037 -0.107 0.000 0.623 116 A CB -1.203 17.697 19.000 -0.168 0.000 0.818 116 A HN 0.362 nan 8.150 nan 0.000 0.443 117 A N 0.307 123.140 122.820 0.021 0.000 1.877 117 A HA -0.214 4.145 4.320 0.064 0.000 0.216 117 A C 1.925 179.522 177.584 0.022 0.000 1.186 117 A CA 1.836 53.906 52.037 0.055 0.000 0.620 117 A CB -0.656 18.366 19.000 0.035 0.000 0.822 117 A HN 0.552 nan 8.150 nan 0.000 0.443 118 N N -0.050 118.646 118.700 -0.006 0.000 2.166 118 N HA -0.111 4.667 4.740 0.064 0.000 0.186 118 N C 1.592 177.105 175.510 0.005 0.000 1.019 118 N CA 1.412 54.461 53.050 -0.001 0.000 0.856 118 N CB -0.302 38.178 38.487 -0.011 0.000 0.993 118 N HN 0.575 nan 8.380 nan 0.000 0.426 119 K N 0.561 120.963 120.400 0.004 0.000 2.097 119 K HA 0.042 4.401 4.320 0.064 0.000 0.205 119 K C 2.088 178.699 176.600 0.018 0.000 1.050 119 K CA 0.536 56.830 56.287 0.010 0.000 0.938 119 K CB -0.068 32.439 32.500 0.011 0.000 0.718 119 K HN 0.102 nan 8.250 nan 0.000 0.442 120 L N 0.796 122.035 121.223 0.025 0.000 2.017 120 L HA -0.236 4.142 4.340 0.064 0.000 0.208 120 L C 2.748 179.631 176.870 0.021 0.000 1.073 120 L CA 1.172 56.028 54.840 0.026 0.000 0.745 120 L CB -0.402 41.678 42.059 0.035 0.000 0.894 120 L HN 0.176 nan 8.230 nan 0.000 0.432 121 Q N 0.929 120.742 119.800 0.021 0.000 2.061 121 Q HA -0.247 4.131 4.340 0.064 0.000 0.204 121 Q C 1.722 177.732 176.000 0.015 0.000 0.984 121 Q CA 2.182 57.996 55.803 0.019 0.000 0.846 121 Q CB -0.442 28.307 28.738 0.018 0.000 0.902 121 Q HN 0.507 nan 8.270 nan 0.000 0.421 122 N N -0.852 117.856 118.700 0.014 0.000 2.364 122 N HA -0.081 4.697 4.740 0.064 0.000 0.183 122 N C 0.876 176.392 175.510 0.010 0.000 1.022 122 N CA 0.587 53.644 53.050 0.011 0.000 0.883 122 N CB -0.096 38.397 38.487 0.010 0.000 0.965 122 N HN 0.361 nan 8.380 nan 0.000 0.438 123 A N 0.260 123.087 122.820 0.011 0.000 2.275 123 A HA 0.390 4.749 4.320 0.064 0.000 0.212 123 A C 1.463 179.053 177.584 0.010 0.000 1.201 123 A CA 0.440 52.482 52.037 0.009 0.000 0.843 123 A CB -0.165 18.840 19.000 0.009 0.000 0.873 123 A HN 0.269 nan 8.150 nan 0.000 0.492 124 G N -0.531 108.276 108.800 0.012 0.000 2.147 124 G HA2 -0.183 3.816 3.960 0.064 0.000 0.244 124 G HA3 -0.183 3.816 3.960 0.064 0.000 0.244 124 G C -0.113 174.796 174.900 0.015 0.000 1.005 124 G CA 0.295 45.402 45.100 0.013 0.000 0.713 124 G HN 0.356 nan 8.290 nan 0.000 0.515 125 I N 0.613 121.193 120.570 0.017 0.000 2.328 125 I HA 0.395 4.603 4.170 0.064 0.000 0.287 125 I C -0.068 176.063 176.117 0.022 0.000 1.012 125 I CA -0.678 60.635 61.300 0.020 0.000 1.195 125 I CB 1.334 39.346 38.000 0.020 0.000 1.350 125 I HN 0.059 nan 8.210 nan 0.000 0.464 126 Q N 7.838 127.652 119.800 0.024 0.000 2.506 126 Q HA 0.369 4.748 4.340 0.064 0.000 0.242 126 Q C -2.260 173.758 176.000 0.030 0.000 1.060 126 Q CA -1.503 54.316 55.803 0.026 0.000 0.826 126 Q CB 1.191 29.944 28.738 0.025 0.000 1.169 126 Q HN 0.390 nan 8.270 nan 0.000 0.521 127 P HA -0.042 nan 4.420 nan 0.000 0.268 127 P C 0.357 177.673 177.300 0.026 0.000 1.205 127 P CA 0.024 63.141 63.100 0.028 0.000 0.771 127 P CB 1.280 32.987 31.700 0.012 0.000 0.858 128 T N -0.089 114.487 114.554 0.037 0.000 3.043 128 T HA 0.154 4.542 4.350 0.064 0.000 0.263 128 T C 0.940 175.608 174.700 -0.054 0.000 1.094 128 T CA 0.571 62.698 62.100 0.045 0.000 1.127 128 T CB -0.168 68.791 68.868 0.151 0.000 0.905 128 T HN 0.360 nan 8.240 nan 0.000 0.490 129 I N 0.713 121.203 120.570 -0.132 0.000 2.686 129 I HA 0.547 4.755 4.170 0.064 0.000 0.295 129 I C -1.502 174.500 176.117 -0.191 0.000 1.114 129 I CA -1.412 59.710 61.300 -0.297 0.000 1.038 129 I CB 3.019 40.569 38.000 -0.750 0.000 1.238 129 I HN -0.179 nan 8.210 nan 0.000 0.420 130 V N 3.705 123.537 119.914 -0.137 0.000 2.569 130 V HA 0.343 4.501 4.120 0.064 0.000 0.301 130 V C -0.186 175.939 176.094 0.052 0.000 1.044 130 V CA -0.591 61.711 62.300 0.003 0.000 0.874 130 V CB 2.088 33.972 31.823 0.102 0.000 1.002 130 V HN 0.850 nan 8.190 nan 0.000 0.424 131 S N 5.347 121.125 115.700 0.131 0.000 2.480 131 S HA 0.662 5.170 4.470 0.064 0.000 0.286 131 S C -0.088 174.666 174.600 0.256 0.000 1.180 131 S CA -0.671 57.631 58.200 0.171 0.000 1.075 131 S CB 1.089 64.428 63.200 0.232 0.000 0.996 131 S HN 0.765 nan 8.310 nan 0.000 0.487 132 I N 0.919 121.651 120.570 0.272 0.000 2.206 132 I HA 0.707 4.916 4.170 0.064 0.000 0.292 132 I C 0.616 176.959 176.117 0.377 0.000 1.156 132 I CA -0.254 61.293 61.300 0.412 0.000 1.356 132 I CB -1.073 37.180 38.000 0.422 0.000 1.494 132 I HN 1.071 nan 8.210 nan 0.000 0.601 133 G N 4.055 112.966 108.800 0.186 0.000 2.539 133 G HA2 -0.153 3.845 3.960 0.064 0.000 0.686 133 G HA3 -0.153 3.845 3.960 0.064 0.000 0.686 133 G C -1.710 173.207 174.900 0.028 0.000 1.258 133 G CA -0.948 44.239 45.100 0.144 0.000 0.846 133 G HN 0.821 nan 8.290 nan 0.000 0.647 134 N N 0.395 119.015 118.700 -0.134 0.000 2.399 134 N HA 0.514 5.293 4.740 0.064 0.000 0.280 134 N C 0.303 175.575 175.510 -0.396 0.000 1.008 134 N CA -0.120 52.778 53.050 -0.252 0.000 0.894 134 N CB 0.895 38.987 38.487 -0.658 0.000 1.273 134 N HN 0.792 nan 8.380 nan 0.000 0.486 135 E N 2.459 122.227 120.200 -0.721 0.000 2.197 135 E HA -0.205 4.184 4.350 0.064 0.000 0.184 135 E C 0.099 176.476 176.600 -0.371 0.000 1.439 135 E CA 0.434 56.430 56.400 -0.673 0.000 0.688 135 E CB -1.239 28.157 29.700 -0.508 0.000 1.090 135 E HN 0.657 nan 8.360 nan 0.000 0.341 136 I N -2.065 118.306 120.570 -0.332 0.000 3.784 136 I HA 0.090 4.299 4.170 0.064 0.000 0.314 136 I C 1.823 177.865 176.117 -0.126 0.000 1.401 136 I CA -0.164 61.051 61.300 -0.141 0.000 1.254 136 I CB -0.167 37.831 38.000 -0.003 0.000 1.165 136 I HN 0.106 nan 8.210 nan 0.000 0.420 137 R N 2.345 122.706 120.500 -0.232 0.000 2.159 137 R HA -0.076 4.303 4.340 0.064 0.000 0.237 137 R C 1.476 177.961 176.300 0.309 0.000 1.131 137 R CA 1.559 57.565 56.100 -0.157 0.000 0.982 137 R CB 0.132 30.364 30.300 -0.114 0.000 0.868 137 R HN 0.616 nan 8.270 nan 0.000 0.453 138 A N 0.047 123.047 122.820 0.301 0.000 2.610 138 A HA 0.438 4.796 4.320 0.064 0.000 0.286 138 A C 0.382 178.237 177.584 0.451 0.000 1.306 138 A CA 0.324 52.586 52.037 0.375 0.000 0.942 138 A CB 0.194 19.434 19.000 0.401 0.000 1.112 138 A HN 0.568 nan 8.150 nan 0.000 0.527 139 G N -0.529 108.542 108.800 0.452 0.000 2.587 139 G HA2 0.102 4.101 3.960 0.064 0.000 0.212 139 G HA3 0.102 4.101 3.960 0.064 0.000 0.212 139 G C -0.476 174.655 174.900 0.386 0.000 1.327 139 G CA -0.202 45.147 45.100 0.414 0.000 0.898 139 G HN 1.717 nan 8.290 nan 0.000 0.551 140 L N -3.670 117.754 121.223 0.334 0.000 2.600 140 L HA 0.850 5.229 4.340 0.064 0.000 0.257 140 L C 0.583 177.570 176.870 0.195 0.000 1.048 140 L CA -1.223 53.707 54.840 0.150 0.000 0.869 140 L CB 1.551 43.703 42.059 0.155 0.000 1.482 140 L HN 1.488 nan 8.230 nan 0.000 0.408 141 L N -0.199 121.052 121.223 0.046 0.000 3.895 141 L HA -0.214 4.165 4.340 0.064 0.000 0.511 141 L C -0.833 176.178 176.870 0.236 0.000 1.222 141 L CA 0.484 55.375 54.840 0.085 0.000 0.739 141 L CB -1.366 40.763 42.059 0.115 0.000 1.425 141 L HN 0.494 nan 8.230 nan 0.000 0.817 142 W N 1.194 122.482 121.300 -0.020 0.000 2.158 142 W HA 0.234 4.931 4.660 0.062 0.000 0.339 142 W C -0.938 175.567 176.519 -0.025 0.000 1.294 142 W CA -1.659 55.667 57.345 -0.031 0.000 1.231 142 W CB -0.563 28.871 29.460 -0.043 0.000 1.143 142 W HN 0.062 nan 8.180 nan 0.000 0.571 143 P HA -0.019 nan 4.420 nan 0.000 0.251 143 P C 1.385 178.688 177.300 0.006 0.000 1.223 143 P CA 0.930 64.051 63.100 0.035 0.000 0.796 143 P CB 0.302 31.979 31.700 -0.038 0.000 1.068 144 T N -0.460 114.132 114.554 0.063 0.000 2.665 144 T HA -0.137 4.251 4.350 0.064 0.000 0.268 144 T C 1.738 176.454 174.700 0.026 0.000 1.035 144 T CA 2.002 64.125 62.100 0.039 0.000 1.151 144 T CB -1.007 67.902 68.868 0.068 0.000 0.862 144 T HN 0.229 nan 8.240 nan 0.000 0.438 145 G N 0.942 109.800 108.800 0.097 0.000 3.609 145 G HA2 0.325 4.323 3.960 0.064 0.000 0.280 145 G HA3 0.325 4.323 3.960 0.064 0.000 0.280 145 G C 0.219 175.171 174.900 0.086 0.000 1.155 145 G CA -0.592 44.560 45.100 0.087 0.000 0.876 145 G HN 0.208 nan 8.290 nan 0.000 0.535 146 R N 1.608 122.068 120.500 -0.066 0.000 2.438 146 R HA 0.346 4.725 4.340 0.064 0.000 0.287 146 R C 0.822 176.901 176.300 -0.370 0.000 1.077 146 R CA -0.215 55.677 56.100 -0.347 0.000 1.034 146 R CB 0.029 29.912 30.300 -0.694 0.000 0.993 146 R HN 0.104 nan 8.270 nan 0.000 0.459 147 T N 1.088 115.417 114.554 -0.373 0.000 2.926 147 T HA 0.099 4.487 4.350 0.064 0.000 0.307 147 T C 0.193 174.610 174.700 -0.473 0.000 1.059 147 T CA -0.494 61.247 62.100 -0.598 0.000 1.122 147 T CB 0.634 69.242 68.868 -0.434 0.000 0.972 147 T HN 0.664 nan 8.240 nan 0.000 0.545 148 E N 0.825 120.715 120.200 -0.517 0.000 2.304 148 E HA 0.092 4.480 4.350 0.064 0.000 0.212 148 E C 0.195 176.183 176.600 -1.019 0.000 1.185 148 E CA -0.323 55.486 56.400 -0.986 0.000 1.326 148 E CB -0.117 29.270 29.700 -0.522 0.000 1.283 148 E HN 0.440 nan 8.360 nan 0.000 0.440 149 N N 0.674 118.958 118.700 -0.692 0.000 3.050 149 N HA -0.014 4.765 4.740 0.064 0.000 0.289 149 N C -0.055 175.228 175.510 -0.377 0.000 1.209 149 N CA -0.018 52.781 53.050 -0.418 0.000 1.154 149 N CB -0.014 38.325 38.487 -0.247 0.000 1.444 149 N HN 0.394 nan 8.380 nan 0.000 0.529 150 W N 1.697 122.872 121.300 -0.207 0.000 2.338 150 W HA -0.199 4.505 4.660 0.073 0.000 0.304 150 W C 2.260 178.653 176.519 -0.210 0.000 1.212 150 W CA 0.808 57.983 57.345 -0.283 0.000 1.264 150 W CB -0.212 29.055 29.460 -0.322 0.000 1.142 150 W HN 0.466 nan 8.180 nan 0.000 0.512 151 A N 0.884 123.739 122.820 0.059 0.000 1.908 151 A HA -0.256 4.103 4.320 0.064 0.000 0.218 151 A C 1.810 179.387 177.584 -0.012 0.000 1.181 151 A CA 2.207 54.249 52.037 0.008 0.000 0.627 151 A CB -0.908 18.087 19.000 -0.007 0.000 0.818 151 A HN 0.302 nan 8.150 nan 0.000 0.445 152 N N -0.058 118.625 118.700 -0.030 0.000 2.142 152 N HA -0.033 4.745 4.740 0.064 0.000 0.186 152 N C 1.587 177.098 175.510 0.003 0.000 1.023 152 N CA 1.344 54.384 53.050 -0.018 0.000 0.852 152 N CB -0.441 38.028 38.487 -0.031 0.000 0.998 152 N HN 0.558 nan 8.380 nan 0.000 0.424 153 I N 0.791 121.351 120.570 -0.017 0.000 2.163 153 I HA -0.267 3.942 4.170 0.064 0.000 0.243 153 I C 2.215 178.346 176.117 0.024 0.000 1.085 153 I CA 1.184 62.489 61.300 0.009 0.000 1.347 153 I CB -0.327 37.647 38.000 -0.044 0.000 1.044 153 I HN 0.085 nan 8.210 nan 0.000 0.408 154 A N 0.626 123.442 122.820 -0.006 0.000 1.902 154 A HA -0.255 4.104 4.320 0.064 0.000 0.217 154 A C 2.437 180.066 177.584 0.075 0.000 1.181 154 A CA 1.889 53.930 52.037 0.007 0.000 0.623 154 A CB -0.655 18.328 19.000 -0.028 0.000 0.818 154 A HN 0.381 nan 8.150 nan 0.000 0.443 155 R N -0.417 120.116 120.500 0.054 0.000 2.092 155 R HA -0.005 4.374 4.340 0.064 0.000 0.231 155 R C 1.930 178.314 176.300 0.140 0.000 1.119 155 R CA 1.306 57.455 56.100 0.081 0.000 0.970 155 R CB -0.358 29.958 30.300 0.027 0.000 0.864 155 R HN 0.513 nan 8.270 nan 0.000 0.440 156 L N 0.543 121.829 121.223 0.106 0.000 2.056 156 L HA -0.166 4.213 4.340 0.064 0.000 0.207 156 L C 2.373 179.325 176.870 0.135 0.000 1.078 156 L CA 1.096 55.999 54.840 0.104 0.000 0.749 156 L CB -0.336 41.770 42.059 0.078 0.000 0.901 156 L HN 0.262 nan 8.230 nan 0.000 0.433 157 L N -1.109 120.209 121.223 0.158 0.000 2.141 157 L HA -0.234 4.145 4.340 0.064 0.000 0.209 157 L C 2.625 179.639 176.870 0.240 0.000 1.094 157 L CA 1.005 55.956 54.840 0.184 0.000 0.763 157 L CB -0.656 41.502 42.059 0.164 0.000 0.908 157 L HN 0.333 nan 8.230 nan 0.000 0.437 158 H N -0.220 118.961 119.070 0.185 0.000 2.321 158 H HA -0.127 4.465 4.556 0.061 0.000 0.300 158 H C 2.413 177.963 175.328 0.371 0.000 1.087 158 H CA 1.901 58.120 56.048 0.286 0.000 1.319 158 H CB 0.126 30.017 29.762 0.215 0.000 1.379 158 H HN 0.106 nan 8.280 nan 0.000 0.501 159 S N 0.017 115.888 115.700 0.285 0.000 2.368 159 S HA -0.152 4.357 4.470 0.064 0.000 0.225 159 S C 2.393 177.175 174.600 0.303 0.000 1.030 159 S CA 0.893 59.266 58.200 0.288 0.000 0.999 159 S CB -0.579 62.766 63.200 0.242 0.000 0.844 159 S HN 0.669 nan 8.310 nan 0.000 0.459 160 A N 1.713 124.648 122.820 0.191 0.000 1.877 160 A HA 0.102 4.460 4.320 0.064 0.000 0.216 160 A C 2.387 180.064 177.584 0.156 0.000 1.186 160 A CA 1.749 53.875 52.037 0.149 0.000 0.620 160 A CB -1.220 17.873 19.000 0.154 0.000 0.822 160 A HN 0.512 nan 8.150 nan 0.000 0.443 161 A N -1.419 121.485 122.820 0.140 0.000 1.883 161 A HA -0.197 4.161 4.320 0.064 0.000 0.217 161 A C 1.947 179.467 177.584 -0.108 0.000 1.186 161 A CA 1.512 53.562 52.037 0.021 0.000 0.624 161 A CB -0.991 18.007 19.000 -0.004 0.000 0.822 161 A HN 0.743 nan 8.150 nan 0.000 0.444 162 W N -0.145 121.168 121.300 0.020 0.000 2.595 162 W HA 0.131 4.818 4.660 0.044 0.000 0.257 162 W C 2.356 178.950 176.519 0.125 0.000 1.267 162 W CA 0.720 58.108 57.345 0.070 0.000 1.300 162 W CB -0.279 29.189 29.460 0.013 0.000 1.120 162 W HN 0.398 nan 8.180 nan 0.000 0.618 163 G N 0.235 109.123 108.800 0.146 0.000 2.422 163 G HA2 -0.198 3.801 3.960 0.064 0.000 0.218 163 G HA3 -0.198 3.801 3.960 0.064 0.000 0.218 163 G C 1.391 176.215 174.900 -0.127 0.000 1.140 163 G CA 0.932 45.866 45.100 -0.276 0.000 0.775 163 G HN 0.236 nan 8.290 nan 0.000 0.545 164 I N 0.035 120.586 120.570 -0.032 0.000 2.277 164 I HA -0.049 4.160 4.170 0.064 0.000 0.243 164 I C 2.686 178.781 176.117 -0.037 0.000 1.094 164 I CA 0.876 62.169 61.300 -0.011 0.000 1.393 164 I CB -0.125 37.891 38.000 0.027 0.000 1.078 164 I HN 0.070 nan 8.210 nan 0.000 0.417 165 K N 0.615 120.954 120.400 -0.103 0.000 2.147 165 K HA -0.166 4.193 4.320 0.064 0.000 0.205 165 K C 1.063 177.686 176.600 0.039 0.000 1.049 165 K CA 1.261 57.462 56.287 -0.143 0.000 0.936 165 K CB -0.108 32.066 32.500 -0.544 0.000 0.722 165 K HN 0.253 nan 8.250 nan 0.000 0.446 166 D N 0.610 121.097 120.400 0.144 0.000 2.340 166 D HA -0.026 4.653 4.640 0.064 0.000 0.220 166 D C 0.697 177.051 176.300 0.090 0.000 1.039 166 D CA 0.270 54.385 54.000 0.192 0.000 0.866 166 D CB 0.130 41.125 40.800 0.325 0.000 0.913 166 D HN 0.154 nan 8.370 nan 0.000 0.523 167 S N -0.307 115.413 115.700 0.033 0.000 2.661 167 S HA 0.181 4.690 4.470 0.064 0.000 0.265 167 S C 1.325 175.941 174.600 0.027 0.000 1.225 167 S CA -0.303 57.905 58.200 0.012 0.000 0.986 167 S CB 1.374 64.570 63.200 -0.006 0.000 1.008 167 S HN 0.047 nan 8.310 nan 0.000 0.565 168 S N -0.383 115.329 115.700 0.021 0.000 2.575 168 S HA 0.232 4.740 4.470 0.064 0.000 0.215 168 S C 0.491 175.104 174.600 0.022 0.000 0.966 168 S CA -0.539 57.676 58.200 0.024 0.000 0.911 168 S CB -0.867 62.346 63.200 0.022 0.000 0.780 168 S HN 0.595 nan 8.310 nan 0.000 0.514 169 L N 2.716 123.952 121.223 0.021 0.000 2.584 169 L HA 0.195 4.574 4.340 0.064 0.000 0.272 169 L C 0.381 177.264 176.870 0.020 0.000 1.195 169 L CA 0.159 55.012 54.840 0.022 0.000 0.920 169 L CB 0.526 42.601 42.059 0.026 0.000 1.173 169 L HN 0.267 nan 8.230 nan 0.000 0.489 170 S N 5.316 121.028 115.700 0.020 0.000 2.720 170 S HA 0.508 5.016 4.470 0.064 0.000 0.278 170 S C -2.384 172.228 174.600 0.019 0.000 1.172 170 S CA -1.182 57.029 58.200 0.019 0.000 1.019 170 S CB 1.434 64.646 63.200 0.019 0.000 1.049 170 S HN 0.392 nan 8.310 nan 0.000 0.483 171 P HA 0.272 nan 4.420 nan 0.000 0.272 171 P C -0.740 176.571 177.300 0.019 0.000 1.230 171 P CA -0.503 62.608 63.100 0.019 0.000 0.788 171 P CB 0.497 32.209 31.700 0.021 0.000 0.949 172 K N 1.666 122.074 120.400 0.014 0.000 2.258 172 K HA 0.299 4.658 4.320 0.064 0.000 0.264 172 K C -1.703 174.903 176.600 0.011 0.000 1.007 172 K CA -1.360 54.932 56.287 0.008 0.000 0.941 172 K CB -0.296 32.201 32.500 -0.006 0.000 0.966 172 K HN 0.482 nan 8.250 nan 0.000 0.480 173 P HA 0.265 nan 4.420 nan 0.000 0.280 173 P C -0.882 176.415 177.300 -0.004 0.000 1.272 173 P CA -0.612 62.492 63.100 0.007 0.000 0.819 173 P CB 1.001 32.707 31.700 0.009 0.000 1.122 174 K N 0.928 121.317 120.400 -0.019 0.000 2.249 174 K HA 0.375 4.733 4.320 0.064 0.000 0.280 174 K C 0.090 176.675 176.600 -0.025 0.000 1.033 174 K CA -0.411 55.864 56.287 -0.020 0.000 0.946 174 K CB 0.325 32.809 32.500 -0.027 0.000 1.005 174 K HN 0.407 nan 8.250 nan 0.000 0.469 175 I N 4.203 124.787 120.570 0.025 0.000 2.325 175 I HA 0.223 4.432 4.170 0.064 0.000 0.291 175 I C 0.046 176.241 176.117 0.131 0.000 1.019 175 I CA -0.290 61.057 61.300 0.078 0.000 1.302 175 I CB 1.002 39.067 38.000 0.110 0.000 1.401 175 I HN 0.502 nan 8.210 nan 0.000 0.485 176 M N 7.525 127.173 119.600 0.081 0.000 2.456 176 M HA 0.586 5.105 4.480 0.064 0.000 0.324 176 M C -1.539 174.824 176.300 0.106 0.000 1.124 176 M CA -0.535 54.818 55.300 0.088 0.000 0.959 176 M CB 2.066 34.618 32.600 -0.080 0.000 1.692 176 M HN 0.453 nan 8.290 nan 0.000 0.444 177 I N 3.509 124.141 120.570 0.102 0.000 2.378 177 I HA 0.308 4.516 4.170 0.064 0.000 0.291 177 I C -0.757 175.406 176.117 0.076 0.000 0.992 177 I CA -0.565 60.743 61.300 0.014 0.000 1.154 177 I CB 1.442 39.352 38.000 -0.150 0.000 1.315 177 I HN 0.703 nan 8.210 nan 0.000 0.448 178 H N 7.184 126.192 119.070 -0.103 0.000 2.511 178 H HA 0.522 5.115 4.556 0.063 0.000 0.328 178 H C -1.613 173.573 175.328 -0.238 0.000 1.044 178 H CA -0.907 55.081 56.048 -0.101 0.000 1.212 178 H CB 1.395 31.142 29.762 -0.026 0.000 1.428 178 H HN 0.336 nan 8.280 nan 0.000 0.483 179 L N 4.853 126.004 121.223 -0.120 0.000 2.333 179 L HA 0.189 4.567 4.340 0.064 0.000 0.269 179 L C 0.176 176.938 176.870 -0.180 0.000 1.010 179 L CA -0.597 54.024 54.840 -0.364 0.000 0.818 179 L CB 1.697 43.493 42.059 -0.438 0.000 1.306 179 L HN 0.829 nan 8.230 nan 0.000 0.430 180 D N 0.501 120.763 120.400 -0.230 0.000 2.478 180 D HA 0.078 4.757 4.640 0.064 0.000 0.269 180 D C -0.445 175.810 176.300 -0.075 0.000 1.232 180 D CA -0.355 53.593 54.000 -0.087 0.000 1.059 180 D CB 0.228 40.962 40.800 -0.110 0.000 1.104 180 D HN 0.435 nan 8.370 nan 0.000 0.566 181 N N -0.843 117.839 118.700 -0.030 0.000 2.669 181 N HA -0.115 4.664 4.740 0.064 0.000 0.266 181 N C 1.162 176.457 175.510 -0.359 0.000 1.024 181 N CA 0.833 53.716 53.050 -0.279 0.000 0.766 181 N CB -1.449 36.697 38.487 -0.568 0.000 0.898 181 N HN 0.727 nan 8.380 nan 0.000 0.548 182 G N 0.386 109.211 108.800 0.042 0.000 2.462 182 G HA2 -0.239 3.759 3.960 0.064 0.000 0.220 182 G HA3 -0.239 3.759 3.960 0.064 0.000 0.220 182 G C 1.382 176.374 174.900 0.153 0.000 1.121 182 G CA 0.849 46.029 45.100 0.133 0.000 0.758 182 G HN 0.761 nan 8.290 nan 0.000 0.559 183 W N 0.610 122.105 121.300 0.325 0.000 2.595 183 W HA 0.151 4.852 4.660 0.068 0.000 0.257 183 W C -0.310 176.369 176.519 0.266 0.000 1.267 183 W CA 0.267 57.786 57.345 0.291 0.000 1.300 183 W CB -0.267 29.417 29.460 0.372 0.000 1.120 183 W HN 0.127 nan 8.180 nan 0.000 0.618 184 D N 1.547 121.647 120.400 -0.500 0.000 2.517 184 D HA -0.052 4.626 4.640 0.064 0.000 0.220 184 D C 1.337 177.647 176.300 0.017 0.000 1.158 184 D CA -0.496 53.256 54.000 -0.414 0.000 0.992 184 D CB -0.681 39.513 40.800 -1.011 0.000 1.058 184 D HN 0.240 nan 8.370 nan 0.000 0.516 185 W N 3.853 125.193 121.300 0.066 0.000 2.335 185 W HA -0.203 4.491 4.660 0.057 0.000 0.311 185 W C 1.355 177.966 176.519 0.153 0.000 1.213 185 W CA 1.414 58.837 57.345 0.129 0.000 1.274 185 W CB -0.241 29.303 29.460 0.141 0.000 1.148 185 W HN 0.419 nan 8.180 nan 0.000 0.498 186 G N 0.576 109.302 108.800 -0.123 0.000 2.476 186 G HA2 -0.342 3.657 3.960 0.064 0.000 0.218 186 G HA3 -0.342 3.657 3.960 0.064 0.000 0.218 186 G C 1.398 176.203 174.900 -0.158 0.000 1.164 186 G CA 1.934 46.895 45.100 -0.231 0.000 0.768 186 G HN 0.331 nan 8.290 nan 0.000 0.560 187 T N 0.572 115.081 114.554 -0.075 0.000 2.812 187 T HA -0.057 4.331 4.350 0.064 0.000 0.264 187 T C 2.524 177.333 174.700 0.181 0.000 1.042 187 T CA 1.264 63.412 62.100 0.081 0.000 1.140 187 T CB -0.138 68.722 68.868 -0.014 0.000 0.870 187 T HN 0.159 nan 8.240 nan 0.000 0.445 188 Q N 1.323 121.157 119.800 0.057 0.000 2.061 188 Q HA -0.112 4.266 4.340 0.064 0.000 0.204 188 Q C 2.319 178.435 176.000 0.194 0.000 0.984 188 Q CA 1.440 57.347 55.803 0.173 0.000 0.846 188 Q CB -0.718 28.211 28.738 0.319 0.000 0.902 188 Q HN 0.441 nan 8.270 nan 0.000 0.421 189 N N 0.168 118.735 118.700 -0.221 0.000 2.084 189 N HA -0.175 4.603 4.740 0.064 0.000 0.190 189 N C 1.357 176.912 175.510 0.075 0.000 1.030 189 N CA 1.483 54.411 53.050 -0.203 0.000 0.849 189 N CB -0.436 37.432 38.487 -1.030 0.000 1.012 189 N HN 0.346 nan 8.380 nan 0.000 0.423 190 W N -0.069 121.148 121.300 -0.139 0.000 2.335 190 W HA -0.136 4.567 4.660 0.072 0.000 0.311 190 W C 2.021 178.443 176.519 -0.162 0.000 1.213 190 W CA 1.551 58.832 57.345 -0.107 0.000 1.274 190 W CB -0.951 28.484 29.460 -0.041 0.000 1.148 190 W HN 0.274 nan 8.180 nan 0.000 0.498 191 W N -0.251 120.874 121.300 -0.291 0.000 2.352 191 W HA -0.250 4.447 4.660 0.062 0.000 0.322 191 W C 2.391 178.488 176.519 -0.703 0.000 1.208 191 W CA 2.692 59.649 57.345 -0.647 0.000 1.286 191 W CB -1.232 28.016 29.460 -0.353 0.000 1.167 191 W HN -0.073 nan 8.180 nan 0.000 0.469 192 Y N 0.372 120.671 120.300 -0.001 0.000 2.207 192 Y HA -0.262 4.325 4.550 0.062 0.000 0.287 192 Y C 2.709 178.391 175.900 -0.363 0.000 1.156 192 Y CA 2.204 60.142 58.100 -0.271 0.000 1.182 192 Y CB -1.275 36.720 38.460 -0.776 0.000 0.979 192 Y HN -0.129 nan 8.280 nan 0.000 0.521 193 T N 0.013 114.534 114.554 -0.055 0.000 2.674 193 T HA -0.187 4.202 4.350 0.064 0.000 0.265 193 T C 1.768 176.238 174.700 -0.383 0.000 1.039 193 T CA 1.605 63.679 62.100 -0.044 0.000 1.150 193 T CB -0.341 68.533 68.868 0.010 0.000 0.864 193 T HN 0.369 nan 8.240 nan 0.000 0.427 194 N N 0.764 118.953 118.700 -0.853 0.000 2.188 194 N HA -0.043 4.736 4.740 0.064 0.000 0.184 194 N C 1.984 176.866 175.510 -1.046 0.000 1.018 194 N CA 0.732 53.017 53.050 -1.275 0.000 0.858 194 N CB -0.372 36.520 38.487 -2.657 0.000 0.989 194 N HN 0.199 nan 8.380 nan 0.000 0.426 195 V N 1.838 121.143 119.914 -1.015 0.000 2.307 195 V HA -0.131 4.027 4.120 0.064 0.000 0.245 195 V C 2.378 178.281 176.094 -0.318 0.000 1.045 195 V CA 1.118 63.033 62.300 -0.641 0.000 1.024 195 V CB -0.392 30.885 31.823 -0.911 0.000 0.651 195 V HN 0.220 nan 8.190 nan 0.000 0.449 196 L N 0.601 121.685 121.223 -0.231 0.000 2.201 196 L HA -0.134 4.245 4.340 0.064 0.000 0.212 196 L C 2.482 179.324 176.870 -0.046 0.000 1.105 196 L CA 1.445 56.254 54.840 -0.051 0.000 0.775 196 L CB -0.586 41.506 42.059 0.055 0.000 0.913 196 L HN 0.470 nan 8.230 nan 0.000 0.440 197 K N -0.779 119.552 120.400 -0.115 0.000 2.486 197 K HA -0.099 4.259 4.320 0.064 0.000 0.194 197 K C 1.531 178.085 176.600 -0.077 0.000 1.033 197 K CA 0.451 56.688 56.287 -0.084 0.000 1.004 197 K CB 0.041 32.470 32.500 -0.118 0.000 0.798 197 K HN 0.245 nan 8.250 nan 0.000 0.495 198 Q N 0.627 120.374 119.800 -0.089 0.000 2.230 198 Q HA -0.030 4.349 4.340 0.064 0.000 0.202 198 Q C 1.513 177.485 176.000 -0.046 0.000 0.963 198 Q CA 1.579 57.346 55.803 -0.061 0.000 0.866 198 Q CB -0.067 28.637 28.738 -0.055 0.000 0.931 198 Q HN 0.730 nan 8.270 nan 0.000 0.452 199 G N 0.075 108.854 108.800 -0.035 0.000 2.175 199 G HA2 -0.324 3.674 3.960 0.064 0.000 0.244 199 G HA3 -0.324 3.674 3.960 0.064 0.000 0.244 199 G C 0.992 175.857 174.900 -0.059 0.000 0.982 199 G CA 1.154 46.236 45.100 -0.031 0.000 0.641 199 G HN 0.493 nan 8.290 nan 0.000 0.527 200 T N -1.664 112.842 114.554 -0.081 0.000 3.031 200 T HA 0.493 4.882 4.350 0.064 0.000 0.236 200 T C 1.211 175.839 174.700 -0.121 0.000 1.005 200 T CA 0.804 62.789 62.100 -0.192 0.000 1.230 200 T CB 0.035 68.788 68.868 -0.191 0.000 0.913 200 T HN 0.981 nan 8.240 nan 0.000 0.419 201 L N 2.705 123.955 121.223 0.045 0.000 2.410 201 L HA 0.365 4.744 4.340 0.064 0.000 0.273 201 L C -0.367 176.637 176.870 0.224 0.000 1.144 201 L CA 0.066 55.048 54.840 0.236 0.000 0.863 201 L CB 0.047 42.223 42.059 0.195 0.000 1.140 201 L HN 0.328 nan 8.230 nan 0.000 0.463 202 E N 4.089 124.477 120.200 0.313 0.000 2.235 202 E HA 0.223 4.611 4.350 0.064 0.000 0.265 202 E C 0.768 177.545 176.600 0.295 0.000 0.940 202 E CA -0.797 55.755 56.400 0.254 0.000 0.819 202 E CB 1.742 31.572 29.700 0.216 0.000 1.206 202 E HN 0.659 nan 8.360 nan 0.000 0.409 203 L N 1.075 122.416 121.223 0.198 0.000 2.129 203 L HA -0.243 4.135 4.340 0.064 0.000 0.212 203 L C 2.287 179.084 176.870 -0.123 0.000 1.087 203 L CA 1.704 56.560 54.840 0.027 0.000 0.757 203 L CB -0.364 41.713 42.059 0.029 0.000 0.896 203 L HN 0.564 nan 8.230 nan 0.000 0.434 204 S N -2.042 113.674 115.700 0.026 0.000 2.515 204 S HA -0.125 4.383 4.470 0.064 0.000 0.231 204 S C 1.356 175.985 174.600 0.048 0.000 0.987 204 S CA 0.720 58.929 58.200 0.015 0.000 0.936 204 S CB -0.260 62.986 63.200 0.076 0.000 0.766 204 S HN 0.389 nan 8.310 nan 0.000 0.528 205 D N 1.022 121.527 120.400 0.174 0.000 2.277 205 D HA 0.174 4.852 4.640 0.064 0.000 0.208 205 D C 0.372 176.807 176.300 0.226 0.000 0.962 205 D CA 0.599 54.720 54.000 0.203 0.000 0.865 205 D CB 0.027 41.053 40.800 0.378 0.000 0.939 205 D HN 0.670 nan 8.370 nan 0.000 0.510 206 F N -1.301 118.669 119.950 0.034 0.000 2.640 206 F HA 0.488 5.052 4.527 0.061 0.000 0.324 206 F C 0.283 176.096 175.800 0.021 0.000 1.077 206 F CA -1.132 56.884 58.000 0.026 0.000 0.965 206 F CB 1.031 40.076 39.000 0.075 0.000 1.351 206 F HN -0.407 nan 8.300 nan 0.000 0.487 207 D N 0.407 120.840 120.400 0.054 0.000 2.469 207 D HA 0.203 4.881 4.640 0.064 0.000 0.240 207 D C 0.098 176.402 176.300 0.008 0.000 1.087 207 D CA 0.887 54.855 54.000 -0.054 0.000 0.876 207 D CB 1.001 41.795 40.800 -0.010 0.000 1.160 207 D HN 0.424 nan 8.370 nan 0.000 0.497 208 M N 0.443 120.134 119.600 0.151 0.000 2.572 208 M HA 0.469 4.988 4.480 0.064 0.000 0.299 208 M C -0.975 175.477 176.300 0.253 0.000 1.205 208 M CA -0.439 54.944 55.300 0.137 0.000 0.876 208 M CB 3.344 35.963 32.600 0.033 0.000 1.728 208 M HN -0.346 nan 8.290 nan 0.000 0.458 209 M N 1.313 121.024 119.600 0.184 0.000 2.134 209 M HA 0.536 5.054 4.480 0.064 0.000 0.310 209 M C -0.162 176.227 176.300 0.147 0.000 0.966 209 M CA -0.556 54.868 55.300 0.206 0.000 0.922 209 M CB 1.903 34.589 32.600 0.143 0.000 1.537 209 M HN 0.857 nan 8.290 nan 0.000 0.424 210 G N 2.131 111.011 108.800 0.133 0.000 2.420 210 G HA2 0.763 4.762 3.960 0.064 0.000 0.331 210 G HA3 0.763 4.762 3.960 0.064 0.000 0.331 210 G C -0.968 174.033 174.900 0.168 0.000 1.168 210 G CA -0.603 44.539 45.100 0.070 0.000 0.936 210 G HN 0.657 nan 8.290 nan 0.000 0.479 211 V N -1.245 118.758 119.914 0.148 0.000 3.007 211 V HA 0.852 5.011 4.120 0.064 0.000 0.311 211 V C -0.101 176.131 176.094 0.231 0.000 1.120 211 V CA -0.961 61.478 62.300 0.232 0.000 0.980 211 V CB 1.645 33.583 31.823 0.192 0.000 1.033 211 V HN 0.662 nan 8.190 nan 0.000 0.429 212 S N 2.679 118.564 115.700 0.308 0.000 2.585 212 S HA 0.801 5.310 4.470 0.064 0.000 0.277 212 S C -0.950 173.810 174.600 0.268 0.000 1.241 212 S CA -0.213 58.135 58.200 0.247 0.000 1.041 212 S CB 1.056 64.440 63.200 0.307 0.000 0.987 212 S HN 0.971 nan 8.310 nan 0.000 0.512 213 F N 3.316 123.214 119.950 -0.087 0.000 2.828 213 F HA 0.503 5.069 4.527 0.065 0.000 0.355 213 F C -1.994 173.721 175.800 -0.142 0.000 1.200 213 F CA -0.717 57.310 58.000 0.045 0.000 1.062 213 F CB 0.520 39.586 39.000 0.110 0.000 1.351 213 F HN 0.505 nan 8.300 nan 0.000 0.504 214 Y N 6.328 126.409 120.300 -0.365 0.000 2.485 214 Y HA 0.477 5.065 4.550 0.064 0.000 0.345 214 Y C -1.839 173.503 175.900 -0.930 0.000 0.998 214 Y CA -1.856 55.856 58.100 -0.646 0.000 1.059 214 Y CB 1.767 39.957 38.460 -0.449 0.000 1.234 214 Y HN 0.347 nan 8.280 nan 0.000 0.461 215 P HA 0.014 nan 4.420 nan 0.000 0.257 215 P C 0.031 176.636 177.300 -1.159 0.000 1.241 215 P CA 0.603 63.166 63.100 -0.894 0.000 0.816 215 P CB 0.245 31.570 31.700 -0.624 0.000 1.150 216 F N -3.563 115.842 119.950 -0.907 0.000 2.750 216 F HA 0.458 5.023 4.527 0.065 0.000 0.297 216 F C 0.352 175.735 175.800 -0.695 0.000 1.138 216 F CA -1.653 55.781 58.000 -0.943 0.000 1.346 216 F CB -1.133 37.379 39.000 -0.813 0.000 0.965 216 F HN -0.289 nan 8.300 nan 0.000 0.514 217 Y N 0.235 120.430 120.300 -0.174 0.000 2.527 217 Y HA 0.479 5.067 4.550 0.064 0.000 0.247 217 Y C 0.514 175.953 175.900 -0.767 0.000 1.138 217 Y CA -0.917 56.926 58.100 -0.429 0.000 1.228 217 Y CB 0.502 38.838 38.460 -0.207 0.000 1.252 217 Y HN 0.186 nan 8.280 nan 0.000 0.531 218 S N -0.832 114.644 115.700 -0.374 0.000 2.744 218 S HA 0.114 4.623 4.470 0.064 0.000 0.310 218 S C 0.495 174.911 174.600 -0.306 0.000 0.896 218 S CA -0.015 57.997 58.200 -0.314 0.000 0.807 218 S CB -0.170 62.867 63.200 -0.271 0.000 1.007 218 S HN 0.174 nan 8.310 nan 0.000 0.483 219 S N 2.706 118.305 115.700 -0.168 0.000 2.555 219 S HA 0.017 4.525 4.470 0.064 0.000 0.230 219 S C 1.425 175.878 174.600 -0.245 0.000 0.978 219 S CA 1.150 59.269 58.200 -0.134 0.000 0.934 219 S CB -0.257 62.940 63.200 -0.006 0.000 0.766 219 S HN 0.620 nan 8.310 nan 0.000 0.533 220 S N 1.617 117.046 115.700 -0.452 0.000 2.522 220 S HA 0.325 4.833 4.470 0.064 0.000 0.227 220 S C 1.287 175.323 174.600 -0.940 0.000 0.986 220 S CA 0.480 58.303 58.200 -0.628 0.000 0.929 220 S CB -0.249 62.478 63.200 -0.789 0.000 0.769 220 S HN 0.749 nan 8.310 nan 0.000 0.529 221 A N 2.999 125.216 122.820 -1.005 0.000 2.958 221 A HA 0.315 4.674 4.320 0.064 0.000 0.247 221 A C 0.990 178.544 177.584 -0.050 0.000 1.679 221 A CA -0.425 51.135 52.037 -0.794 0.000 1.345 221 A CB -1.055 17.482 19.000 -0.772 0.000 1.013 221 A HN 0.420 nan 8.150 nan 0.000 0.641 222 T N -2.498 112.080 114.554 0.040 0.000 2.828 222 T HA 0.394 4.783 4.350 0.064 0.000 0.290 222 T C 1.242 176.129 174.700 0.312 0.000 1.019 222 T CA -0.571 61.639 62.100 0.183 0.000 1.031 222 T CB 0.577 69.509 68.868 0.108 0.000 1.001 222 T HN 0.224 nan 8.240 nan 0.000 0.531 223 L N 1.287 122.658 121.223 0.247 0.000 2.141 223 L HA -0.077 4.302 4.340 0.064 0.000 0.209 223 L C 3.149 180.046 176.870 0.046 0.000 1.094 223 L CA 1.420 56.329 54.840 0.114 0.000 0.763 223 L CB -0.773 41.322 42.059 0.061 0.000 0.908 223 L HN 0.950 nan 8.230 nan 0.000 0.437 224 S N 0.204 115.949 115.700 0.075 0.000 2.383 224 S HA -0.134 4.374 4.470 0.064 0.000 0.227 224 S C 2.178 176.830 174.600 0.086 0.000 1.026 224 S CA 0.792 59.026 58.200 0.056 0.000 0.981 224 S CB -0.415 62.820 63.200 0.057 0.000 0.818 224 S HN 0.340 nan 8.310 nan 0.000 0.472 225 A N 1.686 124.595 122.820 0.150 0.000 1.930 225 A HA 0.143 4.501 4.320 0.064 0.000 0.217 225 A C 2.206 179.936 177.584 0.244 0.000 1.175 225 A CA 1.381 53.557 52.037 0.232 0.000 0.627 225 A CB -0.807 18.392 19.000 0.331 0.000 0.815 225 A HN 0.500 nan 8.150 nan 0.000 0.443 226 L N -0.017 121.318 121.223 0.186 0.000 2.017 226 L HA -0.124 4.255 4.340 0.064 0.000 0.208 226 L C 2.294 179.159 176.870 -0.008 0.000 1.073 226 L CA 2.762 57.628 54.840 0.044 0.000 0.745 226 L CB -0.588 41.240 42.059 -0.385 0.000 0.894 226 L HN 0.355 nan 8.230 nan 0.000 0.432 227 K N -0.574 119.806 120.400 -0.034 0.000 2.009 227 K HA -0.189 4.170 4.320 0.064 0.000 0.210 227 K C 2.376 178.957 176.600 -0.032 0.000 1.049 227 K CA 2.135 58.396 56.287 -0.044 0.000 0.929 227 K CB -1.039 31.436 32.500 -0.042 0.000 0.714 227 K HN 0.383 nan 8.250 nan 0.000 0.440 228 S N -0.600 115.094 115.700 -0.010 0.000 2.368 228 S HA -0.138 4.371 4.470 0.064 0.000 0.225 228 S C 2.136 176.675 174.600 -0.100 0.000 1.030 228 S CA 1.835 60.004 58.200 -0.052 0.000 0.999 228 S CB -0.791 62.404 63.200 -0.009 0.000 0.844 228 S HN 0.517 nan 8.310 nan 0.000 0.459 229 S N 0.627 116.349 115.700 0.036 0.000 2.356 229 S HA 0.032 4.541 4.470 0.064 0.000 0.223 229 S C 1.874 176.518 174.600 0.072 0.000 1.032 229 S CA 1.348 59.625 58.200 0.129 0.000 1.005 229 S CB -0.577 62.811 63.200 0.313 0.000 0.867 229 S HN 0.589 nan 8.310 nan 0.000 0.449 230 L N 1.000 122.257 121.223 0.057 0.000 2.083 230 L HA -0.097 4.282 4.340 0.064 0.000 0.209 230 L C 2.375 179.232 176.870 -0.023 0.000 1.083 230 L CA 1.367 56.237 54.840 0.050 0.000 0.752 230 L CB -0.784 41.288 42.059 0.023 0.000 0.899 230 L HN 0.274 nan 8.230 nan 0.000 0.433 231 D N 0.153 120.500 120.400 -0.088 0.000 2.123 231 D HA -0.165 4.513 4.640 0.064 0.000 0.196 231 D C 2.002 178.169 176.300 -0.222 0.000 0.992 231 D CA 1.029 54.952 54.000 -0.130 0.000 0.833 231 D CB -0.229 40.489 40.800 -0.137 0.000 0.954 231 D HN 0.237 nan 8.370 nan 0.000 0.455 232 N N 0.016 118.470 118.700 -0.411 0.000 2.120 232 N HA -0.093 4.686 4.740 0.064 0.000 0.188 232 N C 1.943 177.173 175.510 -0.467 0.000 1.024 232 N CA 0.720 53.312 53.050 -0.762 0.000 0.852 232 N CB -0.267 37.082 38.487 -1.897 0.000 1.003 232 N HN 0.296 nan 8.380 nan 0.000 0.424 233 M N 0.415 119.968 119.600 -0.078 0.000 2.117 233 M HA -0.071 4.447 4.480 0.064 0.000 0.262 233 M C 2.226 178.636 176.300 0.184 0.000 1.065 233 M CA 1.431 56.944 55.300 0.355 0.000 1.114 233 M CB -0.217 32.652 32.600 0.448 0.000 1.361 233 M HN 0.136 nan 8.290 nan 0.000 0.408 234 A N 0.401 123.251 122.820 0.050 0.000 1.877 234 A HA -0.207 4.152 4.320 0.064 0.000 0.216 234 A C 2.148 179.708 177.584 -0.040 0.000 1.186 234 A CA 1.991 54.041 52.037 0.021 0.000 0.620 234 A CB -0.659 18.336 19.000 -0.008 0.000 0.822 234 A HN 0.450 nan 8.150 nan 0.000 0.443 235 K N -1.005 119.328 120.400 -0.112 0.000 2.148 235 K HA -0.102 4.257 4.320 0.064 0.000 0.204 235 K C 1.832 178.309 176.600 -0.205 0.000 1.050 235 K CA 1.698 57.899 56.287 -0.143 0.000 0.942 235 K CB -0.172 32.229 32.500 -0.165 0.000 0.724 235 K HN 0.489 nan 8.250 nan 0.000 0.446 236 T N -0.588 113.772 114.554 -0.323 0.000 2.809 236 T HA -0.059 4.330 4.350 0.064 0.000 0.260 236 T C 0.940 175.221 174.700 -0.699 0.000 1.039 236 T CA 0.826 62.540 62.100 -0.643 0.000 1.141 236 T CB -0.036 68.133 68.868 -1.164 0.000 0.869 236 T HN 0.380 nan 8.240 nan 0.000 0.437 237 W N 0.825 122.137 121.300 0.020 0.000 2.870 237 W HA 0.392 5.069 4.660 0.029 0.000 0.358 237 W C 0.741 177.227 176.519 -0.055 0.000 1.043 237 W CA -0.748 56.584 57.345 -0.022 0.000 1.692 237 W CB -0.813 28.618 29.460 -0.048 0.000 1.100 237 W HN 0.308 nan 8.180 nan 0.000 0.557 238 N N 1.922 120.679 118.700 0.094 0.000 2.716 238 N HA -0.205 4.574 4.740 0.064 0.000 0.250 238 N C -0.254 175.276 175.510 0.035 0.000 1.033 238 N CA 0.931 54.005 53.050 0.041 0.000 0.727 238 N CB -0.583 37.909 38.487 0.008 0.000 0.950 238 N HN -0.186 nan 8.380 nan 0.000 0.541 239 K N 0.636 121.069 120.400 0.055 0.000 2.185 239 K HA 0.314 4.672 4.320 0.064 0.000 0.240 239 K C 0.127 176.751 176.600 0.039 0.000 0.983 239 K CA -0.594 55.698 56.287 0.008 0.000 0.873 239 K CB 0.707 33.191 32.500 -0.025 0.000 1.118 239 K HN 0.282 nan 8.250 nan 0.000 0.441 240 E N 1.262 121.484 120.200 0.037 0.000 2.392 240 E HA 0.143 4.532 4.350 0.064 0.000 0.264 240 E C -0.155 176.495 176.600 0.084 0.000 1.024 240 E CA 0.163 56.602 56.400 0.065 0.000 0.903 240 E CB 0.618 30.368 29.700 0.083 0.000 0.963 240 E HN 0.293 nan 8.360 nan 0.000 0.432 241 I N 1.301 121.927 120.570 0.092 0.000 2.646 241 I HA 0.606 4.814 4.170 0.064 0.000 0.299 241 I C -0.479 175.708 176.117 0.117 0.000 1.036 241 I CA -0.671 60.690 61.300 0.102 0.000 1.074 241 I CB 1.985 40.041 38.000 0.093 0.000 1.258 241 I HN 0.503 nan 8.210 nan 0.000 0.430 242 A N 4.272 127.165 122.820 0.120 0.000 2.574 242 A HA 0.671 5.030 4.320 0.064 0.000 0.297 242 A C -1.443 176.232 177.584 0.152 0.000 1.062 242 A CA -0.473 51.659 52.037 0.159 0.000 0.686 242 A CB 1.689 20.812 19.000 0.205 0.000 1.285 242 A HN 0.338 nan 8.150 nan 0.000 0.403 243 V N 3.209 123.233 119.914 0.184 0.000 2.353 243 V HA 0.252 4.411 4.120 0.064 0.000 0.264 243 V C 1.244 177.500 176.094 0.269 0.000 1.049 243 V CA 0.475 62.883 62.300 0.179 0.000 0.896 243 V CB 1.010 32.924 31.823 0.151 0.000 1.025 243 V HN 1.221 nan 8.190 nan 0.000 0.475 244 V N 1.485 121.490 119.914 0.151 0.000 3.649 244 V HA 0.420 4.578 4.120 0.064 0.000 0.275 244 V C 0.508 176.684 176.094 0.137 0.000 1.281 244 V CA 0.523 62.900 62.300 0.128 0.000 1.143 244 V CB -0.456 31.274 31.823 -0.156 0.000 0.892 244 V HN 0.834 nan 8.190 nan 0.000 0.441 245 E N -0.369 119.904 120.200 0.122 0.000 2.321 245 E HA 0.622 5.011 4.350 0.064 0.000 0.281 245 E C -1.112 175.365 176.600 -0.206 0.000 0.910 245 E CA -0.173 56.266 56.400 0.066 0.000 0.770 245 E CB 2.403 32.120 29.700 0.029 0.000 1.225 245 E HN 0.284 nan 8.360 nan 0.000 0.417 246 T N 2.013 116.442 114.554 -0.209 0.000 2.830 246 T HA 0.453 4.842 4.350 0.064 0.000 0.322 246 T C -1.885 172.643 174.700 -0.288 0.000 1.501 246 T CA -0.544 61.351 62.100 -0.341 0.000 1.036 246 T CB 1.443 70.395 68.868 0.139 0.000 1.379 246 T HN 0.528 nan 8.240 nan 0.000 0.493 247 N N 0.691 119.358 118.700 -0.056 0.000 2.484 247 N HA 0.529 5.307 4.740 0.064 0.000 0.269 247 N C -2.156 173.550 175.510 0.327 0.000 1.237 247 N CA -0.888 52.203 53.050 0.069 0.000 0.838 247 N CB 2.132 40.930 38.487 0.518 0.000 1.593 247 N HN 0.503 nan 8.380 nan 0.000 0.485 248 W N 3.615 125.151 121.300 0.395 0.000 3.042 248 W HA 0.372 5.070 4.660 0.064 0.000 0.337 248 W C -3.167 173.567 176.519 0.357 0.000 1.086 248 W CA -1.343 56.118 57.345 0.192 0.000 1.236 248 W CB 1.977 31.521 29.460 0.140 0.000 1.381 248 W HN 0.343 nan 8.180 nan 0.000 0.472 249 P HA 0.118 nan 4.420 nan 0.000 0.279 249 P C 0.635 177.924 177.300 -0.019 0.000 1.239 249 P CA 0.075 63.049 63.100 -0.210 0.000 0.789 249 P CB 1.463 32.875 31.700 -0.480 0.000 0.933 250 I N -1.061 119.558 120.570 0.081 0.000 3.883 250 I HA 0.299 4.507 4.170 0.064 0.000 0.326 250 I C 0.367 176.534 176.117 0.083 0.000 1.283 250 I CA 0.060 61.458 61.300 0.164 0.000 1.161 250 I CB 0.272 38.364 38.000 0.153 0.000 1.012 250 I HN 0.160 nan 8.210 nan 0.000 0.421 251 S N 0.332 115.982 115.700 -0.083 0.000 2.605 251 S HA 0.431 4.940 4.470 0.064 0.000 0.279 251 S C -1.245 173.109 174.600 -0.410 0.000 1.166 251 S CA -0.502 57.601 58.200 -0.162 0.000 0.975 251 S CB 1.518 64.672 63.200 -0.077 0.000 1.111 251 S HN 0.291 nan 8.310 nan 0.000 0.465 252 c N 8.119 126.357 118.600 -0.603 0.000 3.493 252 c HA 0.502 5.111 4.570 0.064 0.000 0.228 252 c C -1.633 172.223 174.090 -0.390 0.000 1.227 252 c CA -1.167 54.755 56.329 -0.679 0.000 1.291 252 c CB -0.402 41.337 42.510 -1.285 0.000 1.820 252 c HN 0.794 nan 8.230 nan 0.000 0.547 253 P HA -0.072 nan 4.420 nan 0.000 0.215 253 P C -0.061 177.183 177.300 -0.093 0.000 1.157 253 P CA 1.586 64.619 63.100 -0.111 0.000 0.874 253 P CB 0.089 31.735 31.700 -0.090 0.000 0.790 254 N N -2.355 116.278 118.700 -0.113 0.000 2.675 254 N HA 0.189 4.967 4.740 0.064 0.000 0.254 254 N C -3.090 172.366 175.510 -0.089 0.000 1.224 254 N CA -1.773 51.228 53.050 -0.083 0.000 0.777 254 N CB 0.296 38.740 38.487 -0.070 0.000 1.256 254 N HN 0.009 nan 8.380 nan 0.000 0.531 255 P HA 0.177 nan 4.420 nan 0.000 0.271 255 P C 0.586 177.865 177.300 -0.035 0.000 1.218 255 P CA -0.330 62.769 63.100 -0.003 0.000 0.780 255 P CB 2.055 33.864 31.700 0.181 0.000 0.901 256 R N 1.180 121.631 120.500 -0.082 0.000 2.119 256 R HA -0.010 4.369 4.340 0.064 0.000 0.222 256 R C 0.033 176.074 176.300 -0.431 0.000 1.088 256 R CA 1.018 56.946 56.100 -0.287 0.000 0.984 256 R CB 0.028 30.096 30.300 -0.387 0.000 0.884 256 R HN 0.490 nan 8.270 nan 0.000 0.447 257 Y N -0.201 120.129 120.300 0.051 0.000 2.485 257 Y HA 0.257 4.846 4.550 0.065 0.000 0.345 257 Y C 0.137 176.109 175.900 0.120 0.000 0.998 257 Y CA -1.217 56.919 58.100 0.060 0.000 1.059 257 Y CB 1.831 40.309 38.460 0.031 0.000 1.234 257 Y HN -0.042 nan 8.280 nan 0.000 0.461 258 S N 1.174 117.032 115.700 0.262 0.000 2.576 258 S HA 0.377 4.886 4.470 0.064 0.000 0.276 258 S C -0.554 174.234 174.600 0.315 0.000 1.339 258 S CA -0.693 57.674 58.200 0.277 0.000 1.039 258 S CB 0.248 63.555 63.200 0.178 0.000 0.902 258 S HN 0.341 nan 8.310 nan 0.000 0.516 259 F N 1.974 121.983 119.950 0.098 0.000 2.444 259 F HA 0.391 4.958 4.527 0.065 0.000 0.331 259 F C -1.883 173.959 175.800 0.071 0.000 1.167 259 F CA -1.842 56.214 58.000 0.092 0.000 1.262 259 F CB -0.408 38.683 39.000 0.153 0.000 1.196 259 F HN 0.377 nan 8.300 nan 0.000 0.583 260 P HA 0.022 nan 4.420 nan 0.000 0.268 260 P C 0.455 177.858 177.300 0.172 0.000 1.205 260 P CA 0.261 63.422 63.100 0.101 0.000 0.771 260 P CB 0.618 32.359 31.700 0.068 0.000 0.858 261 S N 1.908 117.678 115.700 0.117 0.000 2.387 261 S HA -0.241 4.268 4.470 0.064 0.000 0.230 261 S C 1.149 175.818 174.600 0.116 0.000 1.035 261 S CA 1.833 60.099 58.200 0.109 0.000 1.014 261 S CB -1.136 62.110 63.200 0.076 0.000 0.836 261 S HN 0.581 nan 8.310 nan 0.000 0.466 262 D N 1.461 121.935 120.400 0.123 0.000 2.324 262 D HA 0.062 4.741 4.640 0.064 0.000 0.235 262 D C 1.213 177.601 176.300 0.146 0.000 1.095 262 D CA 0.532 54.600 54.000 0.114 0.000 0.871 262 D CB -0.008 40.850 40.800 0.097 0.000 0.906 262 D HN 0.617 nan 8.370 nan 0.000 0.522 263 V N -4.716 115.324 119.914 0.210 0.000 3.382 263 V HA 0.268 4.427 4.120 0.064 0.000 0.296 263 V C 1.623 177.887 176.094 0.283 0.000 1.529 263 V CA -0.515 61.942 62.300 0.261 0.000 1.048 263 V CB -0.205 31.890 31.823 0.453 0.000 0.878 263 V HN -0.129 nan 8.190 nan 0.000 0.442 264 K N 2.987 123.514 120.400 0.210 0.000 2.103 264 K HA -0.136 4.222 4.320 0.064 0.000 0.207 264 K C 1.948 178.564 176.600 0.026 0.000 1.048 264 K CA 1.964 58.327 56.287 0.126 0.000 0.930 264 K CB -0.288 32.266 32.500 0.090 0.000 0.716 264 K HN 0.801 nan 8.250 nan 0.000 0.444 265 N N 1.288 120.004 118.700 0.027 0.000 2.512 265 N HA -0.105 4.674 4.740 0.064 0.000 0.183 265 N C 0.512 176.000 175.510 -0.037 0.000 1.073 265 N CA 0.494 53.534 53.050 -0.016 0.000 0.911 265 N CB -0.181 38.303 38.487 -0.007 0.000 0.964 265 N HN 0.153 nan 8.380 nan 0.000 0.447 266 I N 3.403 123.962 120.570 -0.018 0.000 2.452 266 I HA 0.140 4.348 4.170 0.064 0.000 0.287 266 I C -1.867 174.257 176.117 0.012 0.000 1.079 266 I CA -1.729 59.540 61.300 -0.051 0.000 1.387 266 I CB 0.809 38.641 38.000 -0.280 0.000 1.404 266 I HN -0.061 nan 8.210 nan 0.000 0.522 267 P HA 0.102 nan 4.420 nan 0.000 0.274 267 P C -0.904 176.503 177.300 0.177 0.000 1.231 267 P CA -0.258 62.806 63.100 -0.060 0.000 0.790 267 P CB 0.568 32.266 31.700 -0.002 0.000 0.951 268 F N 1.471 121.545 119.950 0.207 0.000 2.462 268 F HA 0.330 4.895 4.527 0.064 0.000 0.354 268 F C 1.226 177.115 175.800 0.147 0.000 1.192 268 F CA 0.279 58.372 58.000 0.154 0.000 1.173 268 F CB -0.653 38.315 39.000 -0.054 0.000 1.402 268 F HN 0.332 nan 8.300 nan 0.000 0.595 269 S N 2.146 118.080 115.700 0.391 0.000 2.636 269 S HA 0.465 4.974 4.470 0.064 0.000 0.266 269 S C -2.727 172.021 174.600 0.247 0.000 1.147 269 S CA -1.244 57.103 58.200 0.245 0.000 0.815 269 S CB 1.980 65.277 63.200 0.162 0.000 1.119 269 S HN 0.015 nan 8.310 nan 0.000 0.470 270 P HA -0.026 nan 4.420 nan 0.000 0.215 270 P C 0.975 178.337 177.300 0.104 0.000 1.153 270 P CA 1.497 64.672 63.100 0.124 0.000 0.853 270 P CB -0.027 31.713 31.700 0.066 0.000 0.788 271 E N -0.612 119.637 120.200 0.082 0.000 2.085 271 E HA -0.118 4.271 4.350 0.064 0.000 0.194 271 E C 2.272 178.899 176.600 0.046 0.000 0.994 271 E CA 1.649 58.076 56.400 0.045 0.000 0.801 271 E CB -1.515 28.204 29.700 0.032 0.000 0.743 271 E HN 0.225 nan 8.360 nan 0.000 0.453 272 G N 0.427 109.292 108.800 0.109 0.000 2.422 272 G HA2 -0.304 3.695 3.960 0.064 0.000 0.218 272 G HA3 -0.304 3.695 3.960 0.064 0.000 0.218 272 G C 1.402 176.273 174.900 -0.048 0.000 1.146 272 G CA 0.611 45.754 45.100 0.071 0.000 0.769 272 G HN 0.227 nan 8.290 nan 0.000 0.547 273 Q N -0.195 119.740 119.800 0.226 0.000 2.084 273 Q HA -0.090 4.289 4.340 0.064 0.000 0.202 273 Q C 2.850 178.913 176.000 0.106 0.000 0.978 273 Q CA 1.671 57.651 55.803 0.294 0.000 0.844 273 Q CB -0.377 28.564 28.738 0.338 0.000 0.898 273 Q HN 0.403 nan 8.270 nan 0.000 0.426 274 T N 0.583 115.153 114.554 0.026 0.000 2.684 274 T HA -0.161 4.227 4.350 0.064 0.000 0.267 274 T C 1.961 176.619 174.700 -0.070 0.000 1.036 274 T CA 1.827 63.899 62.100 -0.048 0.000 1.148 274 T CB -0.425 68.413 68.868 -0.049 0.000 0.863 274 T HN 0.342 nan 8.240 nan 0.000 0.436 275 T N 1.625 116.132 114.554 -0.079 0.000 2.708 275 T HA -0.038 4.351 4.350 0.064 0.000 0.266 275 T C 1.559 176.180 174.700 -0.132 0.000 1.037 275 T CA 1.099 63.133 62.100 -0.110 0.000 1.146 275 T CB -0.527 68.267 68.868 -0.124 0.000 0.865 275 T HN 0.353 nan 8.240 nan 0.000 0.435 276 F N 1.603 121.342 119.950 -0.352 0.000 2.102 276 F HA -0.027 4.539 4.527 0.065 0.000 0.298 276 F C 2.008 177.758 175.800 -0.084 0.000 1.105 276 F CA 1.022 58.820 58.000 -0.336 0.000 1.239 276 F CB -0.458 38.159 39.000 -0.638 0.000 0.991 276 F HN 0.075 nan 8.300 nan 0.000 0.474 277 I N -0.419 120.169 120.570 0.030 0.000 2.226 277 I HA -0.332 3.877 4.170 0.064 0.000 0.245 277 I C 2.222 178.243 176.117 -0.159 0.000 1.100 277 I CA 1.811 63.098 61.300 -0.022 0.000 1.374 277 I CB -0.936 37.077 38.000 0.021 0.000 1.057 277 I HN 0.155 nan 8.210 nan 0.000 0.413 278 T N 0.649 115.107 114.554 -0.160 0.000 2.746 278 T HA -0.132 4.256 4.350 0.064 0.000 0.267 278 T C 1.699 176.301 174.700 -0.163 0.000 1.039 278 T CA 1.436 63.445 62.100 -0.153 0.000 1.142 278 T CB -0.306 68.485 68.868 -0.128 0.000 0.866 278 T HN 0.282 nan 8.240 nan 0.000 0.444 279 N N 0.855 119.433 118.700 -0.203 0.000 2.142 279 N HA -0.037 4.741 4.740 0.064 0.000 0.186 279 N C 1.926 177.286 175.510 -0.250 0.000 1.023 279 N CA 0.630 53.555 53.050 -0.208 0.000 0.852 279 N CB -0.743 37.617 38.487 -0.211 0.000 0.998 279 N HN 0.200 nan 8.380 nan 0.000 0.424 280 V N 1.326 121.021 119.914 -0.365 0.000 2.427 280 V HA -0.151 4.007 4.120 0.064 0.000 0.248 280 V C 2.347 178.327 176.094 -0.190 0.000 1.051 280 V CA 1.655 63.753 62.300 -0.336 0.000 1.048 280 V CB -0.969 30.626 31.823 -0.381 0.000 0.666 280 V HN 0.285 nan 8.190 nan 0.000 0.456 281 A N 0.501 123.236 122.820 -0.142 0.000 1.883 281 A HA -0.234 4.124 4.320 0.064 0.000 0.217 281 A C 2.041 179.577 177.584 -0.080 0.000 1.186 281 A CA 2.080 54.069 52.037 -0.079 0.000 0.624 281 A CB -0.632 18.325 19.000 -0.072 0.000 0.822 281 A HN 0.583 nan 8.150 nan 0.000 0.444 282 N N -0.062 118.578 118.700 -0.099 0.000 2.396 282 N HA -0.039 4.740 4.740 0.064 0.000 0.180 282 N C 1.462 176.921 175.510 -0.085 0.000 1.028 282 N CA 0.813 53.813 53.050 -0.083 0.000 0.893 282 N CB -0.183 38.255 38.487 -0.082 0.000 0.967 282 N HN 0.380 nan 8.380 nan 0.000 0.440 283 I N 0.470 120.973 120.570 -0.112 0.000 2.286 283 I HA -0.129 4.080 4.170 0.064 0.000 0.245 283 I C 2.187 178.250 176.117 -0.089 0.000 1.104 283 I CA 0.646 61.879 61.300 -0.113 0.000 1.397 283 I CB -0.980 36.920 38.000 -0.167 0.000 1.072 283 I HN -0.127 nan 8.210 nan 0.000 0.417 284 V N 0.659 120.523 119.914 -0.083 0.000 2.295 284 V HA -0.250 3.908 4.120 0.064 0.000 0.246 284 V C 2.552 178.630 176.094 -0.026 0.000 1.049 284 V CA 1.964 64.239 62.300 -0.042 0.000 1.024 284 V CB -0.742 31.074 31.823 -0.012 0.000 0.648 284 V HN 0.359 nan 8.190 nan 0.000 0.447 285 S N 0.552 116.233 115.700 -0.032 0.000 2.442 285 S HA -0.142 4.367 4.470 0.064 0.000 0.236 285 S C 2.023 176.604 174.600 -0.032 0.000 1.007 285 S CA 1.432 59.615 58.200 -0.028 0.000 0.965 285 S CB -0.299 62.881 63.200 -0.034 0.000 0.773 285 S HN 0.820 nan 8.310 nan 0.000 0.504 286 S N 0.380 116.055 115.700 -0.040 0.000 2.603 286 S HA 0.149 4.658 4.470 0.064 0.000 0.220 286 S C 0.438 175.016 174.600 -0.037 0.000 0.967 286 S CA -0.328 57.848 58.200 -0.040 0.000 0.920 286 S CB -0.157 63.014 63.200 -0.047 0.000 0.773 286 S HN 0.123 nan 8.310 nan 0.000 0.529 287 V N 2.188 122.083 119.914 -0.032 0.000 2.532 287 V HA 0.433 4.591 4.120 0.064 0.000 0.295 287 V C 0.591 176.675 176.094 -0.017 0.000 1.041 287 V CA -0.796 61.488 62.300 -0.027 0.000 0.926 287 V CB 1.493 33.304 31.823 -0.019 0.000 0.992 287 V HN 0.424 nan 8.190 nan 0.000 0.457 288 S N 4.997 120.685 115.700 -0.020 0.000 2.555 288 S HA 0.101 4.610 4.470 0.064 0.000 0.293 288 S C 1.040 175.641 174.600 0.002 0.000 1.248 288 S CA 0.209 58.401 58.200 -0.014 0.000 1.096 288 S CB -0.694 62.492 63.200 -0.022 0.000 0.881 288 S HN 0.801 nan 8.310 nan 0.000 0.498 289 R N 1.605 122.108 120.500 0.005 0.000 3.776 289 R HA -0.142 4.237 4.340 0.064 0.000 0.312 289 R C 0.552 176.875 176.300 0.038 0.000 1.181 289 R CA 0.667 56.779 56.100 0.020 0.000 0.836 289 R CB -2.395 27.919 30.300 0.024 0.000 1.324 289 R HN 0.718 nan 8.270 nan 0.000 0.501 290 G N 0.658 109.476 108.800 0.029 0.000 2.372 290 G HA2 0.398 4.396 3.960 0.064 0.000 0.286 290 G HA3 0.398 4.396 3.960 0.064 0.000 0.286 290 G C 0.948 175.880 174.900 0.054 0.000 1.153 290 G CA 0.052 45.178 45.100 0.043 0.000 0.985 290 G HN 0.226 nan 8.290 nan 0.000 0.429 291 V N 0.479 120.455 119.914 0.104 0.000 3.502 291 V HA 0.678 4.837 4.120 0.064 0.000 0.288 291 V C 0.765 176.986 176.094 0.212 0.000 1.461 291 V CA 0.454 62.828 62.300 0.124 0.000 1.029 291 V CB 0.134 32.047 31.823 0.150 0.000 0.843 291 V HN 0.862 nan 8.190 nan 0.000 0.438 292 G N 0.005 108.954 108.800 0.249 0.000 2.704 292 G HA2 0.695 4.693 3.960 0.064 0.000 0.293 292 G HA3 0.695 4.693 3.960 0.064 0.000 0.293 292 G C -2.155 172.886 174.900 0.234 0.000 1.421 292 G CA -0.669 44.608 45.100 0.296 0.000 0.870 292 G HN 0.405 nan 8.290 nan 0.000 0.492 293 L N 0.128 121.433 121.223 0.136 0.000 2.493 293 L HA 0.805 5.184 4.340 0.064 0.000 0.265 293 L C -1.849 175.079 176.870 0.097 0.000 0.954 293 L CA -0.874 54.082 54.840 0.195 0.000 0.844 293 L CB 1.756 43.903 42.059 0.146 0.000 1.302 293 L HN 0.447 nan 8.230 nan 0.000 0.405 294 F N 3.874 123.994 119.950 0.284 0.000 2.536 294 F HA 0.363 4.928 4.527 0.064 0.000 0.322 294 F C -0.607 175.418 175.800 0.376 0.000 1.144 294 F CA -0.504 57.683 58.000 0.311 0.000 0.924 294 F CB 1.563 40.707 39.000 0.240 0.000 1.181 294 F HN 0.309 nan 8.300 nan 0.000 0.438 295 Y N 2.412 123.017 120.300 0.507 0.000 2.319 295 Y HA 0.231 4.819 4.550 0.065 0.000 0.328 295 Y C -0.711 175.508 175.900 0.533 0.000 1.133 295 Y CA -0.871 57.544 58.100 0.524 0.000 1.265 295 Y CB 0.743 39.555 38.460 0.587 0.000 1.218 295 Y HN 0.670 nan 8.280 nan 0.000 0.508 296 W N 7.481 128.829 121.300 0.080 0.000 2.332 296 W HA 0.285 4.984 4.660 0.065 0.000 0.306 296 W C -0.313 176.448 176.519 0.403 0.000 1.149 296 W CA -0.681 56.824 57.345 0.266 0.000 1.271 296 W CB 0.205 29.845 29.460 0.301 0.000 1.243 296 W HN 0.663 nan 8.180 nan 0.000 0.459 297 E N 5.272 125.383 120.200 -0.148 0.000 2.210 297 E HA -0.235 4.154 4.350 0.064 0.000 0.201 297 E C -1.586 175.160 176.600 0.243 0.000 1.339 297 E CA 0.813 57.125 56.400 -0.147 0.000 0.699 297 E CB -0.891 28.471 29.700 -0.563 0.000 1.126 297 E HN 0.495 nan 8.360 nan 0.000 0.355 298 P HA -0.113 nan 4.420 nan 0.000 0.222 298 P C 0.825 178.341 177.300 0.361 0.000 1.147 298 P CA 1.579 64.964 63.100 0.475 0.000 0.790 298 P CB 0.305 32.264 31.700 0.432 0.000 0.780 299 A N -2.238 120.634 122.820 0.086 0.000 2.430 299 A HA 0.114 4.473 4.320 0.064 0.000 0.243 299 A C 0.626 178.286 177.584 0.126 0.000 1.254 299 A CA -0.520 51.400 52.037 -0.195 0.000 0.914 299 A CB -0.974 17.497 19.000 -0.882 0.000 0.998 299 A HN 0.110 nan 8.150 nan 0.000 0.515 300 W N 2.644 123.943 121.300 -0.001 0.000 1.438 300 W HA 0.222 4.920 4.660 0.064 0.000 0.455 300 W C 1.144 177.684 176.519 0.036 0.000 0.656 300 W CA -1.247 56.109 57.345 0.018 0.000 2.049 300 W CB -0.619 28.817 29.460 -0.039 0.000 1.683 300 W HN 0.533 nan 8.180 nan 0.000 0.228 301 I N -1.161 119.559 120.570 0.250 0.000 2.567 301 I HA -0.213 3.996 4.170 0.064 0.000 0.257 301 I C 1.133 177.217 176.117 -0.054 0.000 1.184 301 I CA 1.465 62.797 61.300 0.054 0.000 1.451 301 I CB -0.524 37.450 38.000 -0.043 0.000 1.089 301 I HN 0.104 nan 8.210 nan 0.000 0.441 302 H N 0.683 119.844 119.070 0.151 0.000 2.539 302 H HA 0.144 4.739 4.556 0.064 0.000 0.267 302 H C 0.362 175.612 175.328 -0.130 0.000 0.982 302 H CA 0.216 56.295 56.048 0.053 0.000 1.146 302 H CB 0.109 29.953 29.762 0.137 0.000 1.382 302 H HN 0.374 nan 8.280 nan 0.000 0.577 303 N N -0.125 118.424 118.700 -0.252 0.000 2.628 303 N HA 0.163 4.942 4.740 0.064 0.000 0.299 303 N C 0.867 176.163 175.510 -0.358 0.000 1.834 303 N CA 0.350 53.067 53.050 -0.555 0.000 0.871 303 N CB -0.006 37.561 38.487 -1.533 0.000 1.377 303 N HN 0.164 nan 8.380 nan 0.000 0.493 304 A N 0.996 123.725 122.820 -0.152 0.000 1.940 304 A HA -0.274 4.085 4.320 0.064 0.000 0.221 304 A C 1.928 179.472 177.584 -0.067 0.000 1.190 304 A CA 2.030 54.033 52.037 -0.057 0.000 0.647 304 A CB -0.644 18.339 19.000 -0.028 0.000 0.821 304 A HN 0.719 nan 8.150 nan 0.000 0.457 305 N N 0.123 118.744 118.700 -0.132 0.000 2.512 305 N HA -0.029 4.750 4.740 0.064 0.000 0.183 305 N C 0.442 175.860 175.510 -0.153 0.000 1.073 305 N CA 0.978 53.927 53.050 -0.168 0.000 0.911 305 N CB -0.648 37.717 38.487 -0.204 0.000 0.964 305 N HN 0.567 nan 8.380 nan 0.000 0.447 306 L N -0.054 121.096 121.223 -0.121 0.000 3.739 306 L HA -0.254 4.124 4.340 0.064 0.000 0.442 306 L C 1.122 178.006 176.870 0.024 0.000 1.241 306 L CA 0.446 55.297 54.840 0.018 0.000 0.819 306 L CB -2.070 40.172 42.059 0.304 0.000 1.679 306 L HN 0.510 nan 8.230 nan 0.000 0.889 307 G N -0.901 107.814 108.800 -0.142 0.000 2.189 307 G HA2 -0.356 3.642 3.960 0.064 0.000 0.267 307 G HA3 -0.356 3.642 3.960 0.064 0.000 0.267 307 G C 0.417 175.228 174.900 -0.149 0.000 0.975 307 G CA 0.864 45.867 45.100 -0.162 0.000 0.644 307 G HN 1.031 nan 8.290 nan 0.000 0.537 308 S N -0.945 114.596 115.700 -0.266 0.000 2.758 308 S HA 0.737 5.245 4.470 0.064 0.000 0.292 308 S C 1.578 175.933 174.600 -0.409 0.000 1.131 308 S CA 0.740 58.662 58.200 -0.464 0.000 0.997 308 S CB 1.658 64.055 63.200 -1.339 0.000 1.111 308 S HN 1.346 nan 8.310 nan 0.000 0.552 309 S N -1.001 114.446 115.700 -0.422 0.000 2.522 309 S HA 0.094 4.603 4.470 0.064 0.000 0.227 309 S C 0.704 175.110 174.600 -0.323 0.000 0.986 309 S CA -0.297 57.738 58.200 -0.275 0.000 0.929 309 S CB -1.047 62.055 63.200 -0.164 0.000 0.769 309 S HN 0.645 nan 8.310 nan 0.000 0.529 310 c N 2.042 120.345 118.600 -0.496 0.000 2.539 310 c HA 0.747 5.355 4.570 0.064 0.000 0.392 310 c C 2.144 176.031 174.090 -0.338 0.000 1.269 310 c CA -0.096 55.972 56.329 -0.436 0.000 2.250 310 c CB 0.487 42.678 42.510 -0.532 0.000 2.584 310 c HN 0.641 nan 8.230 nan 0.000 0.589 311 A N 1.452 124.111 122.820 -0.269 0.000 1.898 311 A HA -0.021 4.338 4.320 0.064 0.000 0.216 311 A C 0.690 178.187 177.584 -0.144 0.000 1.181 311 A CA 1.801 53.726 52.037 -0.186 0.000 0.620 311 A CB -0.085 18.826 19.000 -0.148 0.000 0.819 311 A HN 0.867 nan 8.150 nan 0.000 0.442 312 D N -1.686 118.633 120.400 -0.136 0.000 2.763 312 D HA 0.272 4.951 4.640 0.064 0.000 0.235 312 D C -0.995 175.312 176.300 0.011 0.000 1.334 312 D CA -0.490 53.482 54.000 -0.045 0.000 0.950 312 D CB 0.698 41.493 40.800 -0.009 0.000 1.433 312 D HN 0.035 nan 8.370 nan 0.000 0.580 313 N N 1.549 120.307 118.700 0.098 0.000 2.177 313 N HA 0.045 4.823 4.740 0.064 0.000 0.218 313 N C 0.348 176.105 175.510 0.411 0.000 1.182 313 N CA 0.026 53.233 53.050 0.262 0.000 0.882 313 N CB 1.040 39.715 38.487 0.313 0.000 1.052 313 N HN 0.546 nan 8.380 nan 0.000 0.519 314 T N -1.708 113.030 114.554 0.306 0.000 2.788 314 T HA 0.342 4.731 4.350 0.064 0.000 0.287 314 T C 1.046 175.934 174.700 0.314 0.000 1.007 314 T CA -0.266 62.048 62.100 0.356 0.000 1.005 314 T CB 1.128 70.174 68.868 0.297 0.000 1.012 314 T HN -0.069 nan 8.240 nan 0.000 0.530 315 M N 0.470 120.278 119.600 0.346 0.000 2.589 315 M HA 0.389 4.907 4.480 0.064 0.000 0.344 315 M C -1.263 175.109 176.300 0.119 0.000 1.168 315 M CA -0.166 55.244 55.300 0.183 0.000 0.956 315 M CB 0.179 32.815 32.600 0.059 0.000 1.370 315 M HN 0.453 nan 8.290 nan 0.000 0.518 316 F N -0.446 119.577 119.950 0.123 0.000 2.588 316 F HA 0.460 5.025 4.527 0.064 0.000 0.314 316 F C 0.743 176.605 175.800 0.103 0.000 1.069 316 F CA -1.241 56.837 58.000 0.130 0.000 0.931 316 F CB 1.546 40.664 39.000 0.198 0.000 1.260 316 F HN -0.043 nan 8.300 nan 0.000 0.465 317 S N 0.889 116.730 115.700 0.235 0.000 2.634 317 S HA 0.135 4.643 4.470 0.064 0.000 0.261 317 S C 0.656 175.334 174.600 0.130 0.000 1.271 317 S CA -0.560 57.725 58.200 0.142 0.000 0.985 317 S CB 0.801 64.058 63.200 0.093 0.000 0.968 317 S HN 0.624 nan 8.310 nan 0.000 0.568 318 Q N 0.553 120.393 119.800 0.066 0.000 2.437 318 Q HA -0.017 4.362 4.340 0.064 0.000 0.210 318 Q C 1.972 177.971 176.000 -0.003 0.000 0.972 318 Q CA 1.232 57.044 55.803 0.016 0.000 0.903 318 Q CB -0.436 28.307 28.738 0.007 0.000 0.967 318 Q HN 0.911 nan 8.270 nan 0.000 0.486 319 S N -1.866 113.853 115.700 0.031 0.000 2.575 319 S HA 0.280 4.789 4.470 0.064 0.000 0.215 319 S C 1.272 175.886 174.600 0.023 0.000 0.966 319 S CA 0.393 58.603 58.200 0.018 0.000 0.911 319 S CB 0.432 63.651 63.200 0.032 0.000 0.780 319 S HN 0.376 nan 8.310 nan 0.000 0.514 320 G N 0.836 109.679 108.800 0.073 0.000 2.136 320 G HA2 -0.279 3.719 3.960 0.064 0.000 0.242 320 G HA3 -0.279 3.719 3.960 0.064 0.000 0.242 320 G C -0.246 174.906 174.900 0.420 0.000 0.989 320 G CA 0.196 45.380 45.100 0.139 0.000 0.682 320 G HN 0.737 nan 8.290 nan 0.000 0.522 321 Q N 0.338 120.330 119.800 0.320 0.000 2.257 321 Q HA 0.698 5.076 4.340 0.064 0.000 0.255 321 Q C 0.661 176.712 176.000 0.084 0.000 0.920 321 Q CA -0.089 55.859 55.803 0.242 0.000 0.927 321 Q CB 1.014 29.816 28.738 0.106 0.000 1.229 321 Q HN 0.983 nan 8.270 nan 0.000 0.433 322 A N 4.044 126.741 122.820 -0.205 0.000 2.546 322 A HA 0.180 4.538 4.320 0.064 0.000 0.243 322 A C -0.554 176.779 177.584 -0.418 0.000 1.063 322 A CA -0.245 51.239 52.037 -0.923 0.000 0.757 322 A CB 0.070 18.642 19.000 -0.713 0.000 0.991 322 A HN 0.669 nan 8.150 nan 0.000 0.503 323 L N 2.319 123.302 121.223 -0.400 0.000 2.456 323 L HA 0.217 4.595 4.340 0.064 0.000 0.257 323 L C 2.055 178.843 176.870 -0.137 0.000 1.162 323 L CA 1.299 56.039 54.840 -0.167 0.000 0.808 323 L CB 0.838 42.847 42.059 -0.085 0.000 1.136 323 L HN 0.932 nan 8.230 nan 0.000 0.466 324 S N -1.107 114.551 115.700 -0.070 0.000 2.440 324 S HA -0.172 4.337 4.470 0.064 0.000 0.238 324 S C 1.689 176.257 174.600 -0.054 0.000 1.010 324 S CA 1.039 59.207 58.200 -0.052 0.000 0.972 324 S CB -0.647 62.537 63.200 -0.027 0.000 0.774 324 S HN 0.740 nan 8.310 nan 0.000 0.501 325 S N 1.672 117.341 115.700 -0.052 0.000 2.474 325 S HA 0.142 4.650 4.470 0.064 0.000 0.235 325 S C 1.714 176.265 174.600 -0.082 0.000 0.997 325 S CA 0.452 58.618 58.200 -0.055 0.000 0.949 325 S CB -0.746 62.442 63.200 -0.020 0.000 0.766 325 S HN 0.496 nan 8.310 nan 0.000 0.517 326 L N 2.388 123.568 121.223 -0.071 0.000 2.191 326 L HA -0.091 4.288 4.340 0.064 0.000 0.212 326 L C 2.630 179.552 176.870 0.086 0.000 1.103 326 L CA 1.685 56.537 54.840 0.019 0.000 0.769 326 L CB -0.729 41.285 42.059 -0.076 0.000 0.908 326 L HN 0.640 nan 8.230 nan 0.000 0.438 327 S N -1.731 113.970 115.700 0.002 0.000 2.555 327 S HA -0.116 4.392 4.470 0.064 0.000 0.230 327 S C 1.824 176.405 174.600 -0.032 0.000 0.978 327 S CA 0.745 58.952 58.200 0.012 0.000 0.934 327 S CB -0.381 62.811 63.200 -0.014 0.000 0.766 327 S HN 0.289 nan 8.310 nan 0.000 0.533 328 V N 0.936 120.768 119.914 -0.137 0.000 2.568 328 V HA -0.120 4.038 4.120 0.064 0.000 0.253 328 V C 1.634 177.556 176.094 -0.286 0.000 1.072 328 V CA 1.684 63.832 62.300 -0.253 0.000 1.084 328 V CB -0.971 30.618 31.823 -0.390 0.000 0.676 328 V HN 0.592 nan 8.190 nan 0.000 0.469 329 F N 0.076 120.007 119.950 -0.031 0.000 2.641 329 F HA -0.027 4.538 4.527 0.064 0.000 0.298 329 F C 2.349 178.124 175.800 -0.042 0.000 1.146 329 F CA 1.124 59.102 58.000 -0.036 0.000 1.464 329 F CB -0.382 38.594 39.000 -0.039 0.000 1.101 329 F HN 0.277 nan 8.300 nan 0.000 0.585 330 Q N -0.404 119.441 119.800 0.076 0.000 2.425 330 Q HA 0.087 4.465 4.340 0.064 0.000 0.204 330 Q C 1.169 177.168 176.000 -0.002 0.000 0.933 330 Q CA 0.389 56.213 55.803 0.035 0.000 0.939 330 Q CB 0.193 28.942 28.738 0.019 0.000 1.044 330 Q HN 0.396 nan 8.270 nan 0.000 0.513 331 R N 0.349 120.833 120.500 -0.027 0.000 2.596 331 R HA 0.294 4.673 4.340 0.064 0.000 0.369 331 R C 0.308 176.577 176.300 -0.051 0.000 1.042 331 R CA -0.032 56.042 56.100 -0.042 0.000 1.120 331 R CB 0.583 30.850 30.300 -0.055 0.000 1.353 331 R HN 0.170 nan 8.270 nan 0.000 0.564 332 I N 0.000 120.546 120.570 -0.041 0.000 2.984 332 I HA 0.000 4.209 4.170 0.064 0.000 0.288 332 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 332 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494