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 3q2k_1_K DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNATL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PXXXXXXXXX XXXXXXXXXX XGHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.283 176.300 -0.028 0.000 0.893 9 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 9 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 10 K N 1.600 121.981 120.400 -0.032 0.000 2.138 10 K HA 0.441 4.761 4.320 -0.000 0.000 0.263 10 K C -0.154 176.396 176.600 -0.083 0.000 0.965 10 K CA -0.877 55.384 56.287 -0.043 0.000 0.868 10 K CB 1.097 33.583 32.500 -0.023 0.000 1.083 10 K HN 0.285 nan 8.250 nan 0.000 0.443 11 I N 2.751 123.239 120.570 -0.135 0.000 2.683 11 I HA -0.021 4.149 4.170 -0.000 0.000 0.286 11 I C 0.425 176.373 176.117 -0.283 0.000 1.175 11 I CA 0.549 61.686 61.300 -0.272 0.000 1.429 11 I CB -0.226 37.486 38.000 -0.480 0.000 1.371 11 I HN 0.470 nan 8.210 nan 0.000 0.569 12 R N 5.621 125.963 120.500 -0.263 0.000 2.239 12 R HA 0.395 4.735 4.340 -0.000 0.000 0.332 12 R C -1.002 175.191 176.300 -0.179 0.000 0.988 12 R CA -0.603 55.407 56.100 -0.150 0.000 0.859 12 R CB 0.877 31.144 30.300 -0.055 0.000 1.148 12 R HN 0.262 nan 8.270 nan 0.000 0.482 13 F N 0.908 120.883 119.950 0.042 0.000 2.412 13 F HA 0.343 4.870 4.527 -0.000 0.000 0.348 13 F C 1.353 177.178 175.800 0.043 0.000 1.102 13 F CA -0.036 57.995 58.000 0.052 0.000 1.196 13 F CB 1.318 40.356 39.000 0.063 0.000 1.144 13 F HN 0.472 nan 8.300 nan 0.000 0.541 14 G N 2.727 111.698 108.800 0.284 0.000 2.441 14 G HA2 0.611 4.571 3.960 -0.000 0.000 0.334 14 G HA3 0.611 4.571 3.960 -0.000 0.000 0.334 14 G C -2.065 172.906 174.900 0.118 0.000 1.161 14 G CA -0.618 44.578 45.100 0.161 0.000 0.935 14 G HN 0.568 nan 8.290 nan 0.000 0.488 15 L N 1.126 122.383 121.223 0.057 0.000 2.385 15 L HA 0.683 5.023 4.340 -0.000 0.000 0.273 15 L C -0.883 175.975 176.870 -0.021 0.000 0.990 15 L CA -0.646 54.187 54.840 -0.012 0.000 0.821 15 L CB 2.424 44.468 42.059 -0.024 0.000 1.279 15 L HN 0.302 nan 8.230 nan 0.000 0.412 16 V N 4.180 124.055 119.914 -0.065 0.000 2.349 16 V HA 0.852 4.972 4.120 -0.000 0.000 0.284 16 V C 0.305 176.349 176.094 -0.084 0.000 1.014 16 V CA -0.107 62.159 62.300 -0.057 0.000 0.826 16 V CB 0.743 32.531 31.823 -0.057 0.000 1.009 16 V HN 1.060 nan 8.190 nan 0.000 0.431 17 G N 3.012 111.775 108.800 -0.062 0.000 3.035 17 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.674 17 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.674 17 G C -0.077 174.787 174.900 -0.060 0.000 1.159 17 G CA -0.362 44.694 45.100 -0.073 0.000 1.098 17 G HN 0.780 nan 8.290 nan 0.000 0.473 18 C N 2.722 122.001 119.300 -0.035 0.000 2.625 18 C HA 0.493 4.953 4.460 -0.000 0.000 0.285 18 C C 2.265 177.250 174.990 -0.008 0.000 1.279 18 C CA 0.362 59.368 59.018 -0.020 0.000 1.698 18 C CB -1.187 26.547 27.740 -0.010 0.000 1.821 18 C HN 1.123 nan 8.230 nan 0.000 0.600 19 G N 0.310 109.108 108.800 -0.004 0.000 2.447 19 G HA2 0.047 4.007 3.960 -0.000 0.000 0.269 19 G HA3 0.047 4.007 3.960 -0.000 0.000 0.269 19 G C 1.109 176.030 174.900 0.034 0.000 1.455 19 G CA -0.257 44.857 45.100 0.024 0.000 1.061 19 G HN 0.412 nan 8.290 nan 0.000 0.545 20 R N -1.484 119.051 120.500 0.058 0.000 2.139 20 R HA -0.126 4.214 4.340 -0.000 0.000 0.243 20 R C 2.227 178.562 176.300 0.059 0.000 1.145 20 R CA 1.598 57.734 56.100 0.059 0.000 0.976 20 R CB -0.308 30.041 30.300 0.081 0.000 0.866 20 R HN 0.372 nan 8.270 nan 0.000 0.449 21 I N 0.248 120.866 120.570 0.080 0.000 3.030 21 I HA -0.002 4.168 4.170 -0.000 0.000 0.270 21 I C 1.389 177.562 176.117 0.093 0.000 1.211 21 I CA 0.879 62.229 61.300 0.084 0.000 1.479 21 I CB 0.084 38.176 38.000 0.153 0.000 1.105 21 I HN 0.070 nan 8.210 nan 0.000 0.447 22 S N 1.028 116.761 115.700 0.054 0.000 2.380 22 S HA -0.305 4.165 4.470 -0.000 0.000 0.229 22 S C 1.897 176.508 174.600 0.019 0.000 1.043 22 S CA 1.821 60.038 58.200 0.028 0.000 1.038 22 S CB -0.389 62.805 63.200 -0.010 0.000 0.872 22 S HN 0.478 nan 8.310 nan 0.000 0.456 23 K N 1.702 122.098 120.400 -0.006 0.000 2.074 23 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 23 K C 1.834 178.390 176.600 -0.073 0.000 1.048 23 K CA 1.601 57.868 56.287 -0.033 0.000 0.926 23 K CB -0.292 32.192 32.500 -0.027 0.000 0.713 23 K HN 0.429 nan 8.250 nan 0.000 0.444 24 N N -0.146 118.478 118.700 -0.126 0.000 2.270 24 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 24 N C 1.633 176.960 175.510 -0.306 0.000 1.016 24 N CA 0.750 53.646 53.050 -0.257 0.000 0.870 24 N CB -0.080 38.113 38.487 -0.490 0.000 0.979 24 N HN 0.384 nan 8.380 nan 0.000 0.431 25 H N 0.864 119.783 119.070 -0.252 0.000 2.428 25 H HA 0.077 4.633 4.556 0.000 0.000 0.296 25 H C 2.142 177.281 175.328 -0.316 0.000 1.062 25 H CA 0.531 56.447 56.048 -0.221 0.000 1.350 25 H CB 0.338 30.042 29.762 -0.097 0.000 1.403 25 H HN 0.174 nan 8.280 nan 0.000 0.533 26 I N 0.323 120.839 120.570 -0.091 0.000 2.133 26 I HA -0.148 4.022 4.170 -0.000 0.000 0.238 26 I C 2.807 178.837 176.117 -0.145 0.000 1.074 26 I CA 1.310 62.545 61.300 -0.109 0.000 1.342 26 I CB -0.369 37.596 38.000 -0.059 0.000 1.053 26 I HN 0.200 nan 8.210 nan 0.000 0.404 27 G N -0.091 108.630 108.800 -0.131 0.000 2.470 27 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 27 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 27 G C 1.661 176.456 174.900 -0.175 0.000 1.121 27 G CA 0.868 45.891 45.100 -0.128 0.000 0.766 27 G HN 0.506 nan 8.290 nan 0.000 0.553 28 A N 0.334 123.010 122.820 -0.240 0.000 1.924 28 A HA 0.325 4.645 4.320 -0.000 0.000 0.211 28 A C 2.292 179.623 177.584 -0.422 0.000 1.198 28 A CA 0.469 52.332 52.037 -0.290 0.000 0.657 28 A CB -0.094 18.779 19.000 -0.213 0.000 0.852 28 A HN 0.295 nan 8.150 nan 0.000 0.454 29 I N 0.362 120.628 120.570 -0.507 0.000 2.142 29 I HA -0.246 3.924 4.170 -0.000 0.000 0.240 29 I C 2.597 178.612 176.117 -0.170 0.000 1.078 29 I CA 1.174 62.256 61.300 -0.364 0.000 1.343 29 I CB -0.340 37.479 38.000 -0.302 0.000 1.046 29 I HN 0.297 nan 8.210 nan 0.000 0.405 30 A N -0.217 122.513 122.820 -0.151 0.000 2.292 30 A HA -0.209 4.111 4.320 -0.000 0.000 0.205 30 A C 2.059 179.573 177.584 -0.117 0.000 1.243 30 A CA 1.319 53.297 52.037 -0.098 0.000 0.783 30 A CB -0.681 18.270 19.000 -0.082 0.000 0.760 30 A HN 0.626 nan 8.150 nan 0.000 0.498 31 Q N -1.657 118.024 119.800 -0.197 0.000 2.322 31 Q HA 0.061 4.401 4.340 -0.000 0.000 0.250 31 Q C 0.191 176.028 176.000 -0.272 0.000 0.853 31 Q CA 0.036 55.686 55.803 -0.256 0.000 0.951 31 Q CB 0.480 28.996 28.738 -0.371 0.000 1.114 31 Q HN 0.706 nan 8.270 nan 0.000 0.523 32 H N -0.597 118.469 119.070 -0.006 0.000 2.507 32 H HA 0.296 4.852 4.556 0.000 0.000 0.281 32 H C 1.009 176.346 175.328 0.016 0.000 1.160 32 H CA 0.350 56.408 56.048 0.016 0.000 0.981 32 H CB 0.538 30.326 29.762 0.043 0.000 1.665 32 H HN 0.377 nan 8.280 nan 0.000 0.554 33 G N 0.911 109.744 108.800 0.055 0.000 2.501 33 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 33 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 33 G C 1.402 176.329 174.900 0.045 0.000 1.114 33 G CA 0.806 45.928 45.100 0.036 0.000 0.757 33 G HN 0.512 nan 8.290 nan 0.000 0.559 34 D N 0.766 121.199 120.400 0.055 0.000 2.085 34 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 34 D C 2.187 178.511 176.300 0.040 0.000 0.981 34 D CA 0.403 54.428 54.000 0.041 0.000 0.834 34 D CB -0.443 40.382 40.800 0.041 0.000 0.992 34 D HN 0.258 nan 8.370 nan 0.000 0.457 35 R N 0.720 121.255 120.500 0.058 0.000 2.235 35 R HA 0.262 4.602 4.340 -0.000 0.000 0.213 35 R C 0.320 176.638 176.300 0.031 0.000 1.059 35 R CA 0.646 56.768 56.100 0.037 0.000 0.997 35 R CB 0.263 30.584 30.300 0.035 0.000 0.884 35 R HN 0.232 nan 8.270 nan 0.000 0.462 36 A N 1.273 124.134 122.820 0.068 0.000 2.532 36 A HA 0.265 4.585 4.320 -0.000 0.000 0.296 36 A C -0.976 176.666 177.584 0.098 0.000 1.058 36 A CA -0.967 51.106 52.037 0.060 0.000 0.729 36 A CB 1.181 20.259 19.000 0.129 0.000 1.285 36 A HN 0.203 nan 8.150 nan 0.000 0.396 37 E N 0.949 121.189 120.200 0.067 0.000 2.259 37 E HA 0.700 5.050 4.350 -0.000 0.000 0.257 37 E C -1.114 175.561 176.600 0.125 0.000 0.998 37 E CA -0.928 55.517 56.400 0.074 0.000 0.866 37 E CB 1.376 31.099 29.700 0.038 0.000 1.220 37 E HN 0.510 nan 8.360 nan 0.000 0.415 38 L N 2.544 123.828 121.223 0.101 0.000 2.843 38 L HA 0.177 4.517 4.340 -0.000 0.000 0.234 38 L C 0.447 177.373 176.870 0.093 0.000 1.264 38 L CA -0.132 54.780 54.840 0.121 0.000 1.052 38 L CB 0.526 42.633 42.059 0.080 0.000 1.372 38 L HN 0.676 nan 8.230 nan 0.000 0.466 39 V N 1.291 121.258 119.914 0.088 0.000 2.592 39 V HA -0.250 3.870 4.120 -0.000 0.000 0.262 39 V C 0.551 176.711 176.094 0.111 0.000 1.108 39 V CA 1.965 64.314 62.300 0.082 0.000 1.121 39 V CB -0.805 31.062 31.823 0.074 0.000 0.689 39 V HN 0.808 nan 8.190 nan 0.000 0.479 40 E N -1.056 119.222 120.200 0.130 0.000 2.380 40 E HA 0.603 4.953 4.350 -0.000 0.000 0.281 40 E C -0.883 175.809 176.600 0.153 0.000 0.999 40 E CA -0.691 55.816 56.400 0.178 0.000 0.800 40 E CB 1.893 31.764 29.700 0.285 0.000 1.228 40 E HN 0.292 nan 8.360 nan 0.000 0.436 41 I N -1.878 118.792 120.570 0.168 0.000 2.910 41 I HA 0.880 5.050 4.170 -0.000 0.000 0.310 41 I C -0.749 175.481 176.117 0.188 0.000 1.043 41 I CA -1.095 60.279 61.300 0.124 0.000 1.053 41 I CB 1.986 40.025 38.000 0.064 0.000 1.242 41 I HN 0.633 nan 8.210 nan 0.000 0.452 42 C N 2.601 121.966 119.300 0.108 0.000 2.880 42 C HA 0.711 5.171 4.460 -0.000 0.000 0.320 42 C C -1.690 173.329 174.990 0.047 0.000 1.176 42 C CA 0.051 59.137 59.018 0.114 0.000 1.390 42 C CB 1.425 29.204 27.740 0.065 0.000 1.846 42 C HN 1.009 nan 8.230 nan 0.000 0.478 43 D N 1.412 121.838 120.400 0.045 0.000 2.745 43 D HA 0.239 4.879 4.640 -0.000 0.000 0.221 43 D C 0.482 176.787 176.300 0.008 0.000 1.237 43 D CA -0.011 53.993 54.000 0.008 0.000 0.781 43 D CB 2.086 42.886 40.800 -0.000 0.000 1.575 43 D HN 0.649 nan 8.370 nan 0.000 0.482 44 T N -0.563 113.982 114.554 -0.015 0.000 3.113 44 T HA 0.057 4.407 4.350 -0.000 0.000 0.256 44 T C 0.855 175.547 174.700 -0.013 0.000 1.131 44 T CA -0.088 62.004 62.100 -0.014 0.000 1.074 44 T CB 0.034 68.880 68.868 -0.037 0.000 0.944 44 T HN 0.286 nan 8.240 nan 0.000 0.516 45 N N 2.095 120.787 118.700 -0.013 0.000 2.527 45 N HA 0.179 4.919 4.740 -0.000 0.000 0.236 45 N C -2.269 173.238 175.510 -0.005 0.000 0.999 45 N CA -1.996 51.048 53.050 -0.010 0.000 0.935 45 N CB 2.014 40.495 38.487 -0.010 0.000 1.132 45 N HN -0.068 nan 8.380 nan 0.000 0.511 46 P HA -0.182 nan 4.420 nan 0.000 0.216 46 P C 0.964 178.260 177.300 -0.006 0.000 1.157 46 P CA 1.323 64.419 63.100 -0.006 0.000 0.880 46 P CB 0.374 32.071 31.700 -0.006 0.000 0.791 47 E N -0.285 119.912 120.200 -0.005 0.000 2.065 47 E HA -0.234 4.116 4.350 -0.000 0.000 0.201 47 E C 2.089 178.686 176.600 -0.004 0.000 1.016 47 E CA 1.837 58.234 56.400 -0.004 0.000 0.818 47 E CB -0.829 28.869 29.700 -0.002 0.000 0.749 47 E HN 0.216 nan 8.360 nan 0.000 0.453 48 A N 1.145 123.963 122.820 -0.003 0.000 1.929 48 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 48 A C 2.169 179.751 177.584 -0.004 0.000 1.176 48 A CA 0.833 52.869 52.037 -0.002 0.000 0.628 48 A CB -0.458 18.541 19.000 -0.001 0.000 0.816 48 A HN 0.184 nan 8.150 nan 0.000 0.444 49 L N -0.041 121.180 121.223 -0.004 0.000 1.955 49 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 49 L C 2.445 179.310 176.870 -0.009 0.000 1.072 49 L CA 2.441 57.280 54.840 -0.003 0.000 0.755 49 L CB -1.067 40.991 42.059 -0.001 0.000 0.888 49 L HN 0.498 nan 8.230 nan 0.000 0.432 50 Q N -0.724 119.069 119.800 -0.012 0.000 2.062 50 Q HA -0.294 4.046 4.340 -0.000 0.000 0.209 50 Q C 2.177 178.170 176.000 -0.013 0.000 0.996 50 Q CA 2.217 58.011 55.803 -0.015 0.000 0.859 50 Q CB -0.513 28.216 28.738 -0.015 0.000 0.920 50 Q HN 0.719 nan 8.270 nan 0.000 0.415 51 A N 0.730 123.544 122.820 -0.009 0.000 1.971 51 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 51 A C 2.166 179.745 177.584 -0.009 0.000 1.182 51 A CA 2.219 54.251 52.037 -0.008 0.000 0.649 51 A CB -0.703 18.294 19.000 -0.006 0.000 0.818 51 A HN 0.494 nan 8.150 nan 0.000 0.458 52 A N -1.157 121.658 122.820 -0.008 0.000 1.943 52 A HA 0.014 4.334 4.320 -0.000 0.000 0.213 52 A C 2.060 179.639 177.584 -0.008 0.000 1.181 52 A CA 1.315 53.347 52.037 -0.007 0.000 0.653 52 A CB -0.355 18.643 19.000 -0.004 0.000 0.833 52 A HN 0.599 nan 8.150 nan 0.000 0.451 53 E N 0.996 121.189 120.200 -0.012 0.000 2.028 53 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 53 E C 1.544 178.134 176.600 -0.018 0.000 0.988 53 E CA 1.257 57.647 56.400 -0.017 0.000 0.799 53 E CB -0.286 29.396 29.700 -0.030 0.000 0.755 53 E HN 0.378 nan 8.360 nan 0.000 0.447 54 A N -0.007 122.803 122.820 -0.018 0.000 2.324 54 A HA 0.367 4.687 4.320 -0.000 0.000 0.240 54 A C 1.184 178.760 177.584 -0.014 0.000 1.347 54 A CA 0.868 52.895 52.037 -0.016 0.000 1.036 54 A CB -0.460 18.531 19.000 -0.016 0.000 0.917 54 A HN 0.357 nan 8.150 nan 0.000 0.519 55 A N -1.634 121.178 122.820 -0.013 0.000 2.295 55 A HA 0.300 4.620 4.320 -0.000 0.000 0.193 55 A C 1.564 179.141 177.584 -0.013 0.000 1.512 55 A CA 1.273 53.303 52.037 -0.013 0.000 1.103 55 A CB 0.161 19.153 19.000 -0.012 0.000 1.331 55 A HN 0.861 nan 8.150 nan 0.000 0.501 56 T N -5.213 109.334 114.554 -0.011 0.000 3.028 56 T HA 0.383 4.733 4.350 -0.000 0.000 0.262 56 T C 1.268 175.964 174.700 -0.005 0.000 0.916 56 T CA 1.244 63.339 62.100 -0.008 0.000 0.873 56 T CB -0.217 68.648 68.868 -0.005 0.000 1.232 56 T HN 1.833 nan 8.240 nan 0.000 0.529 57 G N 2.082 110.877 108.800 -0.008 0.000 2.386 57 G HA2 0.143 4.103 3.960 -0.000 0.000 0.295 57 G HA3 0.143 4.103 3.960 -0.000 0.000 0.295 57 G C 0.221 175.119 174.900 -0.004 0.000 0.979 57 G CA 0.251 45.345 45.100 -0.011 0.000 1.193 57 G HN 1.290 nan 8.290 nan 0.000 0.508 58 A N 0.635 123.456 122.820 0.002 0.000 2.299 58 A HA 0.866 5.186 4.320 -0.000 0.000 0.332 58 A C 0.774 178.358 177.584 -0.001 0.000 1.131 58 A CA -0.708 51.339 52.037 0.016 0.000 0.844 58 A CB 0.874 19.899 19.000 0.041 0.000 1.251 58 A HN 0.582 nan 8.150 nan 0.000 0.486 59 R N 0.759 121.259 120.500 0.001 0.000 2.570 59 R HA 0.202 4.542 4.340 -0.000 0.000 0.277 59 R C -2.501 173.716 176.300 -0.138 0.000 1.039 59 R CA -0.792 55.255 56.100 -0.089 0.000 1.065 59 R CB 0.251 30.496 30.300 -0.091 0.000 0.964 59 R HN 0.474 nan 8.270 nan 0.000 0.428 60 P HA 0.353 nan 4.420 nan 0.000 0.301 60 P C -1.280 175.698 177.300 -0.537 0.000 1.337 60 P CA -0.394 62.563 63.100 -0.239 0.000 0.889 60 P CB 1.055 32.656 31.700 -0.166 0.000 1.050 61 F N -0.056 119.892 119.950 -0.004 0.000 2.603 61 F HA 0.345 4.872 4.527 -0.000 0.000 0.317 61 F C 1.591 177.386 175.800 -0.009 0.000 1.066 61 F CA -0.452 57.545 58.000 -0.004 0.000 0.941 61 F CB 2.019 41.018 39.000 -0.002 0.000 1.291 61 F HN 0.244 nan 8.300 nan 0.000 0.472 62 S N -1.195 114.609 115.700 0.173 0.000 2.502 62 S HA 0.187 4.657 4.470 -0.000 0.000 0.215 62 S C 0.352 174.997 174.600 0.075 0.000 1.009 62 S CA 0.352 58.604 58.200 0.087 0.000 0.908 62 S CB -0.116 63.114 63.200 0.050 0.000 0.801 62 S HN 0.604 nan 8.310 nan 0.000 0.505 63 S N 0.246 116.005 115.700 0.099 0.000 2.667 63 S HA 0.655 5.125 4.470 -0.000 0.000 0.292 63 S C 0.327 174.940 174.600 0.023 0.000 1.126 63 S CA -0.769 57.460 58.200 0.048 0.000 0.881 63 S CB 1.369 64.589 63.200 0.034 0.000 1.132 63 S HN 0.120 nan 8.310 nan 0.000 0.492 64 L N 2.021 123.238 121.223 -0.011 0.000 2.095 64 L HA 0.104 4.444 4.340 -0.000 0.000 0.204 64 L C 2.490 179.309 176.870 -0.086 0.000 1.080 64 L CA 2.669 57.477 54.840 -0.053 0.000 0.759 64 L CB -1.325 40.717 42.059 -0.028 0.000 0.914 64 L HN 0.964 nan 8.230 nan 0.000 0.439 65 S N -1.485 114.189 115.700 -0.043 0.000 2.419 65 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 65 S C 1.677 176.237 174.600 -0.067 0.000 1.016 65 S CA 1.206 59.380 58.200 -0.044 0.000 0.974 65 S CB -0.802 62.390 63.200 -0.013 0.000 0.786 65 S HN 0.512 nan 8.310 nan 0.000 0.492 66 D N 1.539 121.907 120.400 -0.055 0.000 2.084 66 D HA -0.028 4.612 4.640 -0.000 0.000 0.194 66 D C 1.883 177.976 176.300 -0.345 0.000 0.990 66 D CA 1.318 55.296 54.000 -0.038 0.000 0.826 66 D CB -0.363 40.527 40.800 0.150 0.000 0.971 66 D HN 0.381 nan 8.370 nan 0.000 0.453 67 M N -0.287 118.896 119.600 -0.695 0.000 2.260 67 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 67 M C 1.330 177.233 176.300 -0.663 0.000 1.066 67 M CA 1.245 55.703 55.300 -1.405 0.000 1.082 67 M CB 0.136 32.216 32.600 -0.867 0.000 1.388 67 M HN 0.067 nan 8.290 nan 0.000 0.419 68 L N -1.423 119.595 121.223 -0.342 0.000 2.200 68 L HA 0.082 4.421 4.340 -0.000 0.000 0.200 68 L C 2.648 179.444 176.870 -0.122 0.000 1.072 68 L CA 0.634 55.366 54.840 -0.181 0.000 0.787 68 L CB -0.792 41.200 42.059 -0.111 0.000 0.957 68 L HN 0.274 nan 8.230 nan 0.000 0.459 69 A N -0.363 122.400 122.820 -0.096 0.000 1.902 69 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 69 A C 2.121 179.695 177.584 -0.016 0.000 1.181 69 A CA 1.730 53.744 52.037 -0.039 0.000 0.623 69 A CB -0.314 18.679 19.000 -0.012 0.000 0.818 69 A HN 0.367 nan 8.150 nan 0.000 0.443 70 Q N -1.206 118.587 119.800 -0.011 0.000 2.352 70 Q HA 0.279 4.619 4.340 -0.000 0.000 0.212 70 Q C 0.965 177.020 176.000 0.091 0.000 0.888 70 Q CA 0.551 56.408 55.803 0.089 0.000 0.934 70 Q CB 0.522 29.415 28.738 0.259 0.000 1.093 70 Q HN 0.621 nan 8.270 nan 0.000 0.523 71 G N 0.298 109.072 108.800 -0.045 0.000 2.613 71 G HA2 0.365 4.325 3.960 -0.000 0.000 0.303 71 G HA3 0.365 4.325 3.960 -0.000 0.000 0.303 71 G C -0.360 174.538 174.900 -0.005 0.000 1.312 71 G CA -0.485 44.608 45.100 -0.011 0.000 1.036 71 G HN 0.409 nan 8.290 nan 0.000 0.513 72 N N -1.944 116.767 118.700 0.017 0.000 2.545 72 N HA 0.428 5.168 4.740 -0.000 0.000 0.283 72 N C 0.043 175.560 175.510 0.012 0.000 1.596 72 N CA -0.308 52.750 53.050 0.013 0.000 0.862 72 N CB 0.931 39.433 38.487 0.026 0.000 1.422 72 N HN 0.606 nan 8.380 nan 0.000 0.489 73 A N 0.059 122.885 122.820 0.009 0.000 2.386 73 A HA 0.235 4.555 4.320 -0.000 0.000 0.248 73 A C 0.497 178.089 177.584 0.014 0.000 1.082 73 A CA -0.259 51.790 52.037 0.020 0.000 0.789 73 A CB 0.436 19.466 19.000 0.049 0.000 1.025 73 A HN 0.389 nan 8.150 nan 0.000 0.490 74 D N 0.243 120.640 120.400 -0.005 0.000 2.162 74 D HA 0.247 4.887 4.640 -0.000 0.000 0.205 74 D C 0.636 177.000 176.300 0.106 0.000 0.964 74 D CA 1.902 55.914 54.000 0.020 0.000 0.847 74 D CB 0.143 40.901 40.800 -0.071 0.000 0.988 74 D HN 0.686 nan 8.370 nan 0.000 0.480 75 A N 0.345 123.216 122.820 0.085 0.000 2.422 75 A HA 0.605 4.925 4.320 -0.000 0.000 0.302 75 A C -1.145 176.625 177.584 0.309 0.000 1.041 75 A CA -0.537 51.639 52.037 0.231 0.000 0.708 75 A CB 1.252 20.427 19.000 0.292 0.000 1.257 75 A HN 0.069 nan 8.150 nan 0.000 0.414 76 L N 2.901 124.257 121.223 0.222 0.000 2.265 76 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 76 L C -0.336 176.599 176.870 0.108 0.000 1.033 76 L CA -0.815 54.113 54.840 0.146 0.000 0.814 76 L CB 1.531 43.628 42.059 0.063 0.000 1.203 76 L HN 0.501 nan 8.230 nan 0.000 0.423 77 V N 5.257 125.205 119.914 0.058 0.000 2.686 77 V HA 0.149 4.269 4.120 -0.000 0.000 0.295 77 V C 0.372 176.380 176.094 -0.143 0.000 1.055 77 V CA -0.216 62.041 62.300 -0.072 0.000 1.050 77 V CB 1.452 33.175 31.823 -0.167 0.000 0.984 77 V HN 0.498 nan 8.190 nan 0.000 0.482 78 L N 4.690 125.784 121.223 -0.215 0.000 2.301 78 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 78 L C 0.545 177.179 176.870 -0.394 0.000 1.022 78 L CA -0.258 54.404 54.840 -0.297 0.000 0.854 78 L CB 1.178 43.020 42.059 -0.363 0.000 1.226 78 L HN 0.768 nan 8.230 nan 0.000 0.429 79 A N 1.696 124.349 122.820 -0.279 0.000 2.793 79 A HA 0.346 4.666 4.320 -0.000 0.000 0.301 79 A C 0.729 178.256 177.584 -0.095 0.000 1.172 79 A CA -0.361 51.559 52.037 -0.196 0.000 0.973 79 A CB -0.141 18.714 19.000 -0.241 0.000 1.164 79 A HN 0.604 nan 8.150 nan 0.000 0.542 80 T N -2.195 112.319 114.554 -0.067 0.000 2.810 80 T HA 0.525 4.875 4.350 -0.000 0.000 0.277 80 T C -2.834 171.743 174.700 -0.204 0.000 0.973 80 T CA -2.048 59.984 62.100 -0.113 0.000 0.949 80 T CB 0.083 68.906 68.868 -0.075 0.000 1.075 80 T HN 0.058 nan 8.240 nan 0.000 0.537 81 P HA 0.103 nan 4.420 nan 0.000 0.262 81 P C 0.758 177.798 177.300 -0.433 0.000 1.182 81 P CA 0.118 62.570 63.100 -1.080 0.000 0.761 81 P CB 0.264 31.234 31.700 -1.216 0.000 0.795 82 S N 2.862 118.322 115.700 -0.400 0.000 2.383 82 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 82 S C 2.202 176.577 174.600 -0.375 0.000 1.030 82 S CA 1.575 59.350 58.200 -0.709 0.000 1.002 82 S CB -1.144 61.919 63.200 -0.229 0.000 0.829 82 S HN 0.709 nan 8.310 nan 0.000 0.467 83 G N 1.295 110.161 108.800 0.110 0.000 2.501 83 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 83 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 83 G C 1.212 176.379 174.900 0.445 0.000 1.114 83 G CA 0.464 45.756 45.100 0.320 0.000 0.757 83 G HN 0.474 nan 8.290 nan 0.000 0.559 84 L N -0.759 120.660 121.223 0.327 0.000 2.270 84 L HA 0.079 4.419 4.340 -0.000 0.000 0.210 84 L C 2.500 179.561 176.870 0.319 0.000 1.104 84 L CA 0.398 55.447 54.840 0.349 0.000 0.804 84 L CB -0.405 41.753 42.059 0.166 0.000 0.937 84 L HN 0.356 nan 8.230 nan 0.000 0.450 85 H N -0.203 118.918 119.070 0.085 0.000 2.353 85 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 85 H C -0.586 174.706 175.328 -0.060 0.000 1.103 85 H CA 0.982 57.038 56.048 0.013 0.000 1.293 85 H CB -1.149 28.613 29.762 -0.001 0.000 1.372 85 H HN 0.325 nan 8.280 nan 0.000 0.501 86 P HA -0.200 nan 4.420 nan 0.000 0.213 86 P C 0.770 177.829 177.300 -0.402 0.000 1.170 86 P CA 1.398 64.275 63.100 -0.372 0.000 0.898 86 P CB -0.325 30.924 31.700 -0.751 0.000 0.787 87 W N -0.045 121.299 121.300 0.075 0.000 2.374 87 W HA -0.110 4.550 4.660 0.000 0.000 0.288 87 W C 2.592 179.139 176.519 0.047 0.000 1.218 87 W CA 0.696 58.077 57.345 0.059 0.000 1.245 87 W CB -0.944 28.566 29.460 0.084 0.000 1.126 87 W HN 0.074 nan 8.180 nan 0.000 0.545 88 Q N 0.009 119.933 119.800 0.206 0.000 2.049 88 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 88 Q C 2.554 178.587 176.000 0.054 0.000 0.971 88 Q CA 1.426 57.300 55.803 0.119 0.000 0.833 88 Q CB -0.646 28.148 28.738 0.093 0.000 0.896 88 Q HN 0.285 nan 8.270 nan 0.000 0.434 89 A N 1.090 123.921 122.820 0.019 0.000 1.940 89 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 89 A C 2.019 179.595 177.584 -0.014 0.000 1.176 89 A CA 1.242 53.274 52.037 -0.008 0.000 0.631 89 A CB -0.683 18.299 19.000 -0.029 0.000 0.814 89 A HN 0.308 nan 8.150 nan 0.000 0.446 90 I N -1.071 119.486 120.570 -0.022 0.000 2.202 90 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 90 I C 2.564 178.700 176.117 0.032 0.000 1.091 90 I CA 1.664 62.958 61.300 -0.010 0.000 1.368 90 I CB -0.446 37.548 38.000 -0.010 0.000 1.058 90 I HN 0.516 nan 8.210 nan 0.000 0.410 91 E N 1.029 121.270 120.200 0.067 0.000 2.033 91 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 91 E C 2.260 178.869 176.600 0.016 0.000 1.011 91 E CA 2.006 58.437 56.400 0.052 0.000 0.815 91 E CB 0.072 29.808 29.700 0.061 0.000 0.755 91 E HN 0.235 nan 8.360 nan 0.000 0.451 92 V N 0.926 120.846 119.914 0.010 0.000 2.568 92 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 92 V C 2.251 178.335 176.094 -0.017 0.000 1.072 92 V CA 1.715 64.012 62.300 -0.005 0.000 1.084 92 V CB -0.672 31.153 31.823 0.004 0.000 0.676 92 V HN 0.429 nan 8.190 nan 0.000 0.469 93 A N -0.878 121.931 122.820 -0.018 0.000 1.898 93 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 93 A C 2.161 179.722 177.584 -0.039 0.000 1.183 93 A CA 1.151 53.165 52.037 -0.038 0.000 0.622 93 A CB -0.382 18.596 19.000 -0.038 0.000 0.824 93 A HN 0.550 nan 8.150 nan 0.000 0.444 94 Q N -0.587 119.200 119.800 -0.021 0.000 2.297 94 Q HA -0.098 4.242 4.340 -0.000 0.000 0.208 94 Q C 1.886 177.873 176.000 -0.021 0.000 0.981 94 Q CA 1.223 57.017 55.803 -0.015 0.000 0.876 94 Q CB -0.298 28.442 28.738 0.002 0.000 0.921 94 Q HN 0.672 nan 8.270 nan 0.000 0.446 95 A N -0.571 122.234 122.820 -0.026 0.000 2.275 95 A HA 0.366 4.686 4.320 -0.000 0.000 0.212 95 A C 1.377 178.936 177.584 -0.043 0.000 1.201 95 A CA 0.633 52.652 52.037 -0.031 0.000 0.843 95 A CB 0.044 19.024 19.000 -0.033 0.000 0.873 95 A HN 0.411 nan 8.150 nan 0.000 0.492 96 G N -0.576 108.190 108.800 -0.057 0.000 2.141 96 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 96 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 96 G C 0.226 175.050 174.900 -0.126 0.000 0.982 96 G CA 0.189 45.238 45.100 -0.084 0.000 0.662 96 G HN 0.529 nan 8.290 nan 0.000 0.527 97 R N 0.073 120.511 120.500 -0.102 0.000 2.691 97 R HA 0.562 4.902 4.340 -0.000 0.000 0.259 97 R C 0.083 176.309 176.300 -0.123 0.000 1.048 97 R CA -0.778 55.266 56.100 -0.092 0.000 1.086 97 R CB 0.454 30.751 30.300 -0.005 0.000 1.166 97 R HN 0.416 nan 8.270 nan 0.000 0.526 98 H N -0.307 118.807 119.070 0.073 0.000 2.547 98 H HA 0.299 4.855 4.556 0.000 0.000 0.362 98 H C -0.218 175.197 175.328 0.144 0.000 1.181 98 H CA -0.361 55.763 56.048 0.128 0.000 1.376 98 H CB 1.429 31.310 29.762 0.199 0.000 1.488 98 H HN 0.044 nan 8.280 nan 0.000 0.583 99 V N 2.483 122.571 119.914 0.289 0.000 2.555 99 V HA 0.160 4.280 4.120 -0.000 0.000 0.302 99 V C -0.063 176.218 176.094 0.312 0.000 1.038 99 V CA -0.725 61.701 62.300 0.211 0.000 0.887 99 V CB 2.059 33.948 31.823 0.110 0.000 0.991 99 V HN 0.413 nan 8.190 nan 0.000 0.434 100 V N 3.860 123.906 119.914 0.220 0.000 2.326 100 V HA 0.396 4.516 4.120 -0.000 0.000 0.281 100 V C 0.201 176.328 176.094 0.055 0.000 1.015 100 V CA -0.160 62.261 62.300 0.202 0.000 0.823 100 V CB 1.738 33.601 31.823 0.066 0.000 1.009 100 V HN 0.901 nan 8.190 nan 0.000 0.436 101 S N 4.470 120.193 115.700 0.038 0.000 2.508 101 S HA 0.446 4.916 4.470 -0.000 0.000 0.284 101 S C 0.025 174.576 174.600 -0.081 0.000 1.192 101 S CA -0.596 57.536 58.200 -0.114 0.000 1.070 101 S CB 1.052 64.213 63.200 -0.065 0.000 1.004 101 S HN 0.692 nan 8.310 nan 0.000 0.493 102 E N 2.009 122.110 120.200 -0.165 0.000 2.410 102 E HA 0.173 4.523 4.350 -0.000 0.000 0.255 102 E C -0.123 176.585 176.600 0.180 0.000 1.194 102 E CA -0.143 56.289 56.400 0.055 0.000 0.955 102 E CB 0.478 30.258 29.700 0.133 0.000 0.988 102 E HN 0.685 nan 8.360 nan 0.000 0.461 103 K N 1.006 121.497 120.400 0.152 0.000 2.098 103 K HA 0.435 4.755 4.320 -0.000 0.000 0.261 103 K C -2.455 174.238 176.600 0.155 0.000 0.987 103 K CA -1.821 54.530 56.287 0.106 0.000 0.916 103 K CB -0.292 32.173 32.500 -0.059 0.000 1.039 103 K HN 0.086 nan 8.250 nan 0.000 0.455 104 P HA 0.088 nan 4.420 nan 0.000 0.276 104 P C 0.561 177.934 177.300 0.122 0.000 1.252 104 P CA -0.608 62.533 63.100 0.069 0.000 0.802 104 P CB 0.700 32.437 31.700 0.062 0.000 1.035 105 M N -0.526 119.140 119.600 0.110 0.000 2.358 105 M HA 0.183 4.663 4.480 -0.000 0.000 0.264 105 M C 0.465 176.825 176.300 0.099 0.000 1.064 105 M CA 1.361 56.752 55.300 0.152 0.000 1.093 105 M CB -0.347 32.295 32.600 0.070 0.000 1.401 105 M HN 0.293 nan 8.290 nan 0.000 0.440 106 A N 0.160 122.998 122.820 0.030 0.000 2.586 106 A HA 0.530 4.850 4.320 -0.000 0.000 0.290 106 A C 0.429 178.036 177.584 0.038 0.000 1.086 106 A CA -0.117 51.916 52.037 -0.007 0.000 0.665 106 A CB 0.509 19.483 19.000 -0.044 0.000 1.279 106 A HN 0.339 nan 8.150 nan 0.000 0.423 107 T N -1.839 112.756 114.554 0.067 0.000 3.014 107 T HA 0.293 4.643 4.350 -0.000 0.000 0.250 107 T C 0.634 175.421 174.700 0.144 0.000 1.060 107 T CA 0.374 62.556 62.100 0.136 0.000 1.040 107 T CB -0.053 68.924 68.868 0.181 0.000 0.971 107 T HN 0.552 nan 8.240 nan 0.000 0.497 108 R N 0.385 120.948 120.500 0.104 0.000 2.437 108 R HA 0.314 4.654 4.340 -0.000 0.000 0.310 108 R C 0.521 176.890 176.300 0.114 0.000 0.955 108 R CA -0.888 55.281 56.100 0.115 0.000 0.851 108 R CB 1.234 31.587 30.300 0.089 0.000 1.161 108 R HN 0.309 nan 8.270 nan 0.000 0.446 109 W N 4.516 125.804 121.300 -0.020 0.000 2.302 109 W HA -0.294 4.366 4.660 -0.000 0.000 0.320 109 W C 0.625 177.121 176.519 -0.039 0.000 1.241 109 W CA 1.737 59.061 57.345 -0.036 0.000 1.264 109 W CB 0.285 29.721 29.460 -0.040 0.000 1.154 109 W HN 0.622 nan 8.180 nan 0.000 0.483 110 E N 0.349 120.468 120.200 -0.136 0.000 2.204 110 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 110 E C 1.474 177.911 176.600 -0.271 0.000 0.990 110 E CA 1.541 57.783 56.400 -0.264 0.000 0.821 110 E CB -0.528 29.136 29.700 -0.059 0.000 0.750 110 E HN 0.425 nan 8.360 nan 0.000 0.477 111 D N 0.104 120.380 120.400 -0.207 0.000 2.149 111 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 111 D C 2.005 178.092 176.300 -0.356 0.000 0.972 111 D CA 1.230 55.039 54.000 -0.318 0.000 0.835 111 D CB -0.619 40.013 40.800 -0.280 0.000 0.966 111 D HN 0.263 nan 8.370 nan 0.000 0.476 112 G N 1.230 109.845 108.800 -0.309 0.000 2.446 112 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 112 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 112 G C 1.595 176.260 174.900 -0.390 0.000 1.168 112 G CA 0.729 45.651 45.100 -0.297 0.000 0.771 112 G HN 0.264 nan 8.290 nan 0.000 0.551 113 K N -0.173 119.884 120.400 -0.572 0.000 2.148 113 K HA 0.021 4.341 4.320 -0.000 0.000 0.204 113 K C 2.674 179.082 176.600 -0.321 0.000 1.050 113 K CA 0.609 56.598 56.287 -0.496 0.000 0.942 113 K CB -0.105 32.034 32.500 -0.602 0.000 0.724 113 K HN 0.151 nan 8.250 nan 0.000 0.446 114 R N 0.497 120.807 120.500 -0.317 0.000 2.075 114 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 114 R C 2.341 178.495 176.300 -0.242 0.000 1.126 114 R CA 1.273 57.218 56.100 -0.257 0.000 0.963 114 R CB -0.134 29.987 30.300 -0.298 0.000 0.858 114 R HN 0.171 nan 8.270 nan 0.000 0.435 115 M N -0.199 119.233 119.600 -0.280 0.000 2.073 115 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 115 M C 2.260 178.470 176.300 -0.150 0.000 1.070 115 M CA 1.722 56.895 55.300 -0.212 0.000 1.103 115 M CB -0.329 32.160 32.600 -0.186 0.000 1.321 115 M HN 0.003 nan 8.290 nan 0.000 0.405 116 V N 0.066 119.886 119.914 -0.158 0.000 2.358 116 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 116 V C 2.398 178.430 176.094 -0.104 0.000 1.047 116 V CA 1.579 63.806 62.300 -0.122 0.000 1.035 116 V CB -0.735 31.010 31.823 -0.130 0.000 0.658 116 V HN 0.431 nan 8.190 nan 0.000 0.452 117 K N 0.087 120.417 120.400 -0.117 0.000 2.103 117 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 117 K C 2.136 178.692 176.600 -0.074 0.000 1.048 117 K CA 1.729 57.962 56.287 -0.090 0.000 0.930 117 K CB -0.236 32.206 32.500 -0.095 0.000 0.716 117 K HN 0.472 nan 8.250 nan 0.000 0.444 118 A N 0.304 123.075 122.820 -0.082 0.000 1.930 118 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 118 A C 2.460 180.012 177.584 -0.054 0.000 1.176 118 A CA 1.197 53.197 52.037 -0.062 0.000 0.632 118 A CB -0.686 18.276 19.000 -0.063 0.000 0.819 118 A HN 0.465 nan 8.150 nan 0.000 0.445 119 C N -0.299 118.967 119.300 -0.058 0.000 2.440 119 C HA -0.074 4.386 4.460 -0.000 0.000 0.278 119 C C 2.325 177.288 174.990 -0.045 0.000 1.295 119 C CA 0.909 59.898 59.018 -0.048 0.000 1.738 119 C CB -1.145 26.572 27.740 -0.039 0.000 1.987 119 C HN 0.587 nan 8.230 nan 0.000 0.492 120 D N 0.759 121.130 120.400 -0.048 0.000 2.103 120 D HA -0.156 4.484 4.640 -0.000 0.000 0.190 120 D C 2.059 178.337 176.300 -0.036 0.000 0.997 120 D CA 1.409 55.385 54.000 -0.041 0.000 0.833 120 D CB -0.505 40.269 40.800 -0.044 0.000 0.961 120 D HN 0.543 nan 8.370 nan 0.000 0.447 121 E N -0.634 119.544 120.200 -0.037 0.000 2.268 121 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 121 E C 1.080 177.662 176.600 -0.030 0.000 0.995 121 E CA 0.746 57.128 56.400 -0.031 0.000 0.836 121 E CB 0.091 29.773 29.700 -0.030 0.000 0.763 121 E HN 0.188 nan 8.360 nan 0.000 0.491 122 A N -0.198 122.600 122.820 -0.037 0.000 2.465 122 A HA 0.378 4.698 4.320 -0.000 0.000 0.255 122 A C 1.077 178.630 177.584 -0.052 0.000 1.274 122 A CA 0.339 52.350 52.037 -0.043 0.000 0.920 122 A CB -0.047 18.924 19.000 -0.049 0.000 1.033 122 A HN 0.208 nan 8.150 nan 0.000 0.516 123 G N -0.332 108.444 108.800 -0.040 0.000 2.395 123 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.292 123 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.292 123 G C -0.140 174.732 174.900 -0.047 0.000 0.953 123 G CA 0.770 45.852 45.100 -0.030 0.000 1.207 123 G HN 1.231 nan 8.290 nan 0.000 0.503 124 V N 0.155 120.033 119.914 -0.060 0.000 3.007 124 V HA 0.797 4.917 4.120 -0.000 0.000 0.311 124 V C 0.395 176.534 176.094 0.074 0.000 1.120 124 V CA -1.422 60.794 62.300 -0.141 0.000 0.980 124 V CB 2.043 33.723 31.823 -0.238 0.000 1.033 124 V HN 0.607 nan 8.190 nan 0.000 0.429 125 R N 2.671 123.467 120.500 0.493 0.000 2.539 125 R HA 0.596 4.936 4.340 -0.000 0.000 0.275 125 R C -1.056 175.341 176.300 0.162 0.000 1.077 125 R CA -0.224 56.057 56.100 0.301 0.000 1.097 125 R CB 1.095 31.604 30.300 0.348 0.000 1.018 125 R HN 0.514 nan 8.270 nan 0.000 0.483 126 L N 4.986 126.153 121.223 -0.093 0.000 2.372 126 L HA 0.493 4.833 4.340 -0.000 0.000 0.273 126 L C -1.693 175.076 176.870 -0.170 0.000 0.989 126 L CA -0.164 54.660 54.840 -0.026 0.000 0.841 126 L CB 0.639 42.675 42.059 -0.038 0.000 1.225 126 L HN 0.529 nan 8.230 nan 0.000 0.414 127 F N 4.067 124.061 119.950 0.072 0.000 2.425 127 F HA 0.719 5.246 4.527 -0.000 0.000 0.331 127 F C 0.185 176.037 175.800 0.086 0.000 1.085 127 F CA -0.933 57.124 58.000 0.095 0.000 1.028 127 F CB 1.930 41.009 39.000 0.133 0.000 1.177 127 F HN 0.092 nan 8.300 nan 0.000 0.487 128 V N 2.871 122.933 119.914 0.246 0.000 2.540 128 V HA 0.267 4.387 4.120 -0.000 0.000 0.302 128 V C -0.485 175.642 176.094 0.055 0.000 1.035 128 V CA -1.048 61.325 62.300 0.122 0.000 0.873 128 V CB 1.895 33.758 31.823 0.065 0.000 0.992 128 V HN 0.488 nan 8.190 nan 0.000 0.428 129 V N 4.963 124.780 119.914 -0.162 0.000 2.400 129 V HA 0.153 4.273 4.120 -0.000 0.000 0.263 129 V C 0.380 176.235 176.094 -0.398 0.000 1.026 129 V CA 0.027 61.947 62.300 -0.634 0.000 1.077 129 V CB 0.126 31.654 31.823 -0.492 0.000 1.054 129 V HN 0.767 nan 8.190 nan 0.000 0.477 130 K N 4.182 124.369 120.400 -0.355 0.000 2.533 130 K HA 0.226 4.546 4.320 -0.000 0.000 0.207 130 K C 1.367 177.870 176.600 -0.163 0.000 1.052 130 K CA -0.280 55.920 56.287 -0.145 0.000 1.030 130 K CB 0.825 33.258 32.500 -0.111 0.000 1.522 130 K HN 0.694 nan 8.250 nan 0.000 0.543 131 Q N 0.380 120.023 119.800 -0.262 0.000 2.369 131 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 131 Q C 0.270 176.146 176.000 -0.206 0.000 0.963 131 Q CA 1.332 56.968 55.803 -0.277 0.000 0.894 131 Q CB 0.072 28.508 28.738 -0.504 0.000 0.965 131 Q HN 0.258 nan 8.270 nan 0.000 0.475 132 N N 1.377 119.930 118.700 -0.245 0.000 2.459 132 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 132 N C 1.347 176.751 175.510 -0.177 0.000 1.046 132 N CA 0.522 53.436 53.050 -0.226 0.000 0.904 132 N CB -0.105 38.205 38.487 -0.296 0.000 0.964 132 N HN 0.322 nan 8.380 nan 0.000 0.444 133 R N -0.361 119.977 120.500 -0.271 0.000 2.237 133 R HA 0.063 4.403 4.340 -0.000 0.000 0.219 133 R C 1.239 177.443 176.300 -0.160 0.000 1.080 133 R CA 0.658 56.465 56.100 -0.489 0.000 0.995 133 R CB 0.115 29.851 30.300 -0.940 0.000 0.875 133 R HN -0.005 nan 8.270 nan 0.000 0.462 134 R N 0.257 120.713 120.500 -0.074 0.000 2.362 134 R HA 0.101 4.441 4.340 -0.000 0.000 0.227 134 R C -0.450 175.871 176.300 0.034 0.000 0.905 134 R CA -0.184 55.927 56.100 0.018 0.000 1.067 134 R CB 0.016 30.330 30.300 0.024 0.000 1.078 134 R HN 0.049 nan 8.270 nan 0.000 0.516 135 N N 0.323 119.030 118.700 0.012 0.000 2.181 135 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 135 N C 0.873 176.422 175.510 0.064 0.000 1.234 135 N CA 0.817 53.884 53.050 0.029 0.000 0.835 135 N CB 0.579 39.079 38.487 0.021 0.000 1.082 135 N HN 0.224 nan 8.380 nan 0.000 0.460 136 A N 1.856 124.705 122.820 0.047 0.000 1.858 136 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 136 A C 2.161 179.781 177.584 0.059 0.000 1.190 136 A CA 2.347 54.410 52.037 0.043 0.000 0.617 136 A CB -1.382 17.629 19.000 0.018 0.000 0.827 136 A HN 0.836 nan 8.150 nan 0.000 0.443 137 T N -1.149 113.442 114.554 0.063 0.000 2.720 137 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 137 T C 1.790 176.581 174.700 0.151 0.000 1.037 137 T CA 1.632 63.781 62.100 0.082 0.000 1.144 137 T CB -0.579 68.343 68.868 0.090 0.000 0.864 137 T HN 0.292 nan 8.240 nan 0.000 0.444 138 L N 0.159 121.487 121.223 0.175 0.000 2.240 138 L HA 0.072 4.412 4.340 -0.000 0.000 0.211 138 L C 3.103 180.145 176.870 0.286 0.000 1.106 138 L CA 0.743 55.734 54.840 0.251 0.000 0.793 138 L CB -0.570 41.663 42.059 0.291 0.000 0.927 138 L HN 0.234 nan 8.230 nan 0.000 0.446 139 Q N 0.735 120.686 119.800 0.251 0.000 2.096 139 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 139 Q C 2.190 178.291 176.000 0.168 0.000 0.982 139 Q CA 1.800 57.737 55.803 0.223 0.000 0.850 139 Q CB -0.292 28.544 28.738 0.162 0.000 0.901 139 Q HN 0.449 nan 8.270 nan 0.000 0.422 140 L N -1.194 120.126 121.223 0.161 0.000 2.093 140 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 140 L C 2.222 179.311 176.870 0.365 0.000 1.085 140 L CA 0.749 55.712 54.840 0.207 0.000 0.755 140 L CB -0.532 41.579 42.059 0.087 0.000 0.904 140 L HN 0.081 nan 8.230 nan 0.000 0.435 141 V N 0.132 120.258 119.914 0.354 0.000 2.358 141 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 141 V C 2.592 178.777 176.094 0.151 0.000 1.047 141 V CA 1.883 64.387 62.300 0.339 0.000 1.035 141 V CB -0.436 31.554 31.823 0.278 0.000 0.658 141 V HN 0.384 nan 8.190 nan 0.000 0.452 142 K N 0.907 121.322 120.400 0.025 0.000 2.057 142 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 142 K C 2.059 178.621 176.600 -0.063 0.000 1.049 142 K CA 1.664 57.844 56.287 -0.178 0.000 0.931 142 K CB -0.310 31.983 32.500 -0.346 0.000 0.714 142 K HN 0.377 nan 8.250 nan 0.000 0.440 143 K N -0.176 120.242 120.400 0.030 0.000 2.097 143 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 143 K C 2.159 178.767 176.600 0.013 0.000 1.049 143 K CA 1.212 57.515 56.287 0.027 0.000 0.933 143 K CB -0.224 32.306 32.500 0.051 0.000 0.717 143 K HN 0.255 nan 8.250 nan 0.000 0.442 144 A N 1.462 124.314 122.820 0.053 0.000 1.930 144 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 144 A C 2.115 179.720 177.584 0.034 0.000 1.175 144 A CA 1.102 53.099 52.037 -0.066 0.000 0.627 144 A CB -0.449 18.440 19.000 -0.185 0.000 0.815 144 A HN 0.149 nan 8.150 nan 0.000 0.443 145 I N -0.707 119.955 120.570 0.153 0.000 2.202 145 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 145 I C 2.497 178.614 176.117 0.000 0.000 1.091 145 I CA 1.467 62.844 61.300 0.130 0.000 1.368 145 I CB -0.290 37.688 38.000 -0.036 0.000 1.058 145 I HN 0.394 nan 8.210 nan 0.000 0.410 146 E N 0.225 120.400 120.200 -0.042 0.000 2.153 146 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 146 E C 1.998 178.573 176.600 -0.042 0.000 0.988 146 E CA 0.939 57.307 56.400 -0.054 0.000 0.811 146 E CB 0.011 29.678 29.700 -0.056 0.000 0.746 146 E HN 0.521 nan 8.360 nan 0.000 0.466 147 Q N -1.069 118.704 119.800 -0.045 0.000 2.472 147 Q HA 0.015 4.355 4.340 -0.000 0.000 0.208 147 Q C 1.025 176.987 176.000 -0.064 0.000 0.958 147 Q CA 0.553 56.321 55.803 -0.060 0.000 0.932 147 Q CB 0.622 29.307 28.738 -0.088 0.000 1.007 147 Q HN 0.405 nan 8.270 nan 0.000 0.508 148 G N 0.767 109.540 108.800 -0.045 0.000 2.157 148 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 148 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 148 G C 0.723 175.595 174.900 -0.047 0.000 0.979 148 G CA 0.343 45.419 45.100 -0.039 0.000 0.650 148 G HN 0.325 nan 8.290 nan 0.000 0.529 149 R N -0.904 119.536 120.500 -0.100 0.000 2.152 149 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 149 R C 1.999 178.258 176.300 -0.068 0.000 1.117 149 R CA 1.510 57.489 56.100 -0.202 0.000 0.981 149 R CB -0.318 29.620 30.300 -0.603 0.000 0.870 149 R HN 0.469 nan 8.270 nan 0.000 0.451 150 F N 0.342 120.282 119.950 -0.017 0.000 2.367 150 F HA 0.085 4.612 4.527 0.000 0.000 0.298 150 F C 1.900 177.598 175.800 -0.171 0.000 1.094 150 F CA 1.109 59.063 58.000 -0.077 0.000 1.409 150 F CB -0.183 38.711 39.000 -0.176 0.000 1.064 150 F HN 0.237 nan 8.300 nan 0.000 0.528 151 G N 0.169 108.975 108.800 0.009 0.000 2.553 151 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.242 151 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.242 151 G C -0.321 174.471 174.900 -0.181 0.000 1.277 151 G CA -0.386 44.664 45.100 -0.082 0.000 0.910 151 G HN 0.340 nan 8.290 nan 0.000 0.576 152 R N 0.507 120.860 120.500 -0.245 0.000 2.480 152 R HA 0.329 4.669 4.340 -0.000 0.000 0.303 152 R C 0.892 176.783 176.300 -0.682 0.000 0.985 152 R CA 0.100 55.981 56.100 -0.365 0.000 1.051 152 R CB -0.226 29.965 30.300 -0.183 0.000 0.935 152 R HN 0.439 nan 8.270 nan 0.000 0.410 153 I N 6.661 126.875 120.570 -0.594 0.000 2.395 153 I HA 0.030 4.200 4.170 -0.000 0.000 0.289 153 I C 0.123 176.020 176.117 -0.366 0.000 1.023 153 I CA -0.110 60.830 61.300 -0.601 0.000 1.350 153 I CB 0.804 38.424 38.000 -0.633 0.000 1.409 153 I HN 0.757 nan 8.210 nan 0.000 0.507 154 Y N 4.410 124.619 120.300 -0.151 0.000 2.609 154 Y HA 0.287 4.837 4.550 -0.000 0.000 0.281 154 Y C 0.561 176.432 175.900 -0.049 0.000 1.132 154 Y CA -0.359 57.701 58.100 -0.068 0.000 1.264 154 Y CB 0.258 38.692 38.460 -0.044 0.000 1.325 154 Y HN 0.534 nan 8.280 nan 0.000 0.514 155 M N -0.048 119.590 119.600 0.063 0.000 2.365 155 M HA 0.660 5.140 4.480 -0.000 0.000 0.287 155 M C -2.407 173.871 176.300 -0.038 0.000 1.154 155 M CA -0.565 54.766 55.300 0.053 0.000 0.941 155 M CB 2.030 34.683 32.600 0.088 0.000 1.704 155 M HN -0.230 nan 8.290 nan 0.000 0.479 156 V N 3.452 123.372 119.914 0.010 0.000 2.525 156 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 156 V C -0.729 175.434 176.094 0.115 0.000 1.034 156 V CA -0.478 61.823 62.300 0.002 0.000 0.863 156 V CB 2.039 33.812 31.823 -0.083 0.000 0.999 156 V HN 0.906 nan 8.190 nan 0.000 0.423 157 T N 4.238 118.838 114.554 0.077 0.000 2.812 157 T HA 0.637 4.987 4.350 -0.000 0.000 0.282 157 T C -0.520 174.217 174.700 0.061 0.000 0.990 157 T CA -0.423 61.728 62.100 0.085 0.000 0.960 157 T CB 1.774 70.681 68.868 0.065 0.000 0.948 157 T HN 0.344 nan 8.240 nan 0.000 0.438 158 V N 4.715 124.664 119.914 0.058 0.000 2.448 158 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 158 V C -0.510 175.500 176.094 -0.140 0.000 1.025 158 V CA -0.978 61.325 62.300 0.004 0.000 0.859 158 V CB 1.745 33.617 31.823 0.081 0.000 0.988 158 V HN 0.763 nan 8.190 nan 0.000 0.431 159 N N 2.895 121.403 118.700 -0.321 0.000 2.284 159 N HA 0.662 5.402 4.740 -0.000 0.000 0.300 159 N C -1.083 173.892 175.510 -0.891 0.000 1.047 159 N CA -0.394 52.234 53.050 -0.703 0.000 0.821 159 N CB 2.492 40.309 38.487 -1.117 0.000 1.337 159 N HN 0.365 nan 8.380 nan 0.000 0.482 160 V N 2.706 122.047 119.914 -0.954 0.000 2.380 160 V HA 0.379 4.499 4.120 -0.000 0.000 0.272 160 V C -1.163 174.590 176.094 -0.568 0.000 1.011 160 V CA -0.611 61.057 62.300 -1.054 0.000 0.826 160 V CB -0.020 31.035 31.823 -1.280 0.000 1.040 160 V HN 0.411 nan 8.190 nan 0.000 0.441 161 F N 3.496 123.238 119.950 -0.346 0.000 2.300 161 F HA 0.647 5.174 4.527 0.000 0.000 0.364 161 F C -0.187 175.692 175.800 0.131 0.000 1.090 161 F CA -1.372 56.572 58.000 -0.092 0.000 1.200 161 F CB 0.467 39.457 39.000 -0.017 0.000 1.493 161 F HN 0.372 nan 8.300 nan 0.000 0.518 162 W N 0.266 121.610 121.300 0.073 0.000 3.307 162 W HA 0.666 5.326 4.660 -0.000 0.000 0.325 162 W C -0.516 175.993 176.519 -0.016 0.000 1.255 162 W CA -1.280 56.063 57.345 -0.003 0.000 1.006 162 W CB 0.930 30.356 29.460 -0.057 0.000 1.608 162 W HN -0.107 nan 8.180 nan 0.000 0.620 163 T N 3.074 117.739 114.554 0.185 0.000 2.928 163 T HA 0.520 4.870 4.350 -0.000 0.000 0.296 163 T C -0.691 173.980 174.700 -0.049 0.000 1.000 163 T CA -0.760 61.372 62.100 0.053 0.000 0.989 163 T CB 1.548 70.412 68.868 -0.005 0.000 1.005 163 T HN -0.002 nan 8.240 nan 0.000 0.442 164 R N 3.572 124.050 120.500 -0.037 0.000 2.483 164 R HA 0.464 4.804 4.340 -0.000 0.000 0.303 164 R C -2.889 173.446 176.300 0.060 0.000 0.987 164 R CA -2.149 53.845 56.100 -0.176 0.000 0.881 164 R CB 2.004 32.028 30.300 -0.459 0.000 1.177 164 R HN 0.408 nan 8.270 nan 0.000 0.451 165 P HA 0.135 nan 4.420 nan 0.000 0.278 165 P C 0.328 177.782 177.300 0.257 0.000 1.266 165 P CA -0.422 62.761 63.100 0.139 0.000 0.807 165 P CB 1.101 32.854 31.700 0.088 0.000 1.094 166 Q N 0.887 120.814 119.800 0.211 0.000 2.133 166 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 166 Q C 1.826 177.962 176.000 0.226 0.000 0.991 166 Q CA 2.279 58.219 55.803 0.227 0.000 0.867 166 Q CB -0.635 28.170 28.738 0.112 0.000 0.911 166 Q HN 0.460 nan 8.270 nan 0.000 0.417 167 E N -0.907 119.382 120.200 0.148 0.000 2.110 167 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 167 E C 2.013 178.659 176.600 0.077 0.000 0.988 167 E CA 1.430 57.886 56.400 0.093 0.000 0.804 167 E CB -1.095 28.642 29.700 0.062 0.000 0.745 167 E HN 0.668 nan 8.360 nan 0.000 0.458 168 Y N 1.386 121.655 120.300 -0.051 0.000 2.114 168 Y HA -0.328 4.222 4.550 -0.000 0.000 0.282 168 Y C 2.001 177.740 175.900 -0.268 0.000 1.165 168 Y CA 1.910 59.897 58.100 -0.189 0.000 1.148 168 Y CB -0.527 37.762 38.460 -0.285 0.000 0.972 168 Y HN -0.091 nan 8.280 nan 0.000 0.504 169 Y N 0.300 120.598 120.300 -0.005 0.000 2.373 169 Y HA -0.150 4.400 4.550 -0.000 0.000 0.293 169 Y C 2.056 177.831 175.900 -0.208 0.000 1.129 169 Y CA 1.386 59.388 58.100 -0.163 0.000 1.226 169 Y CB -0.324 38.121 38.460 -0.026 0.000 1.000 169 Y HN 0.193 nan 8.280 nan 0.000 0.549 170 D N -0.554 119.854 120.400 0.013 0.000 2.317 170 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 170 D C 2.027 178.285 176.300 -0.069 0.000 0.966 170 D CA 0.835 54.828 54.000 -0.012 0.000 0.876 170 D CB -0.154 40.661 40.800 0.024 0.000 0.927 170 D HN 0.297 nan 8.370 nan 0.000 0.519 171 A N 0.022 122.760 122.820 -0.135 0.000 2.209 171 A HA 0.386 4.706 4.320 -0.000 0.000 0.212 171 A C 0.910 178.431 177.584 -0.103 0.000 1.158 171 A CA 0.958 52.924 52.037 -0.118 0.000 0.742 171 A CB 0.068 18.985 19.000 -0.139 0.000 0.790 171 A HN 0.174 nan 8.150 nan 0.000 0.472 172 A N -1.924 120.806 122.820 -0.149 0.000 2.582 172 A HA 0.585 4.905 4.320 -0.000 0.000 0.297 172 A C 0.552 178.067 177.584 -0.115 0.000 1.059 172 A CA -0.564 51.431 52.037 -0.070 0.000 0.705 172 A CB 0.470 19.515 19.000 0.074 0.000 1.279 172 A HN 0.144 nan 8.150 nan 0.000 0.404 173 R N 1.152 121.659 120.500 0.011 0.000 2.127 173 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 173 R C 1.783 178.135 176.300 0.087 0.000 1.134 173 R CA 2.367 58.490 56.100 0.039 0.000 0.975 173 R CB -0.119 30.226 30.300 0.075 0.000 0.865 173 R HN 0.931 nan 8.270 nan 0.000 0.447 174 W N 2.038 123.347 121.300 0.016 0.000 2.465 174 W HA -0.038 4.622 4.660 -0.000 0.000 0.268 174 W C -0.142 176.482 176.519 0.174 0.000 1.242 174 W CA -0.095 57.306 57.345 0.093 0.000 1.248 174 W CB -0.373 29.056 29.460 -0.052 0.000 1.118 174 W HN -0.137 nan 8.180 nan 0.000 0.587 175 R N 0.820 120.881 120.500 -0.731 0.000 2.543 175 R HA 0.272 4.612 4.340 -0.000 0.000 0.277 175 R C 1.379 177.593 176.300 -0.143 0.000 1.074 175 R CA 0.764 56.428 56.100 -0.727 0.000 1.076 175 R CB 0.210 29.999 30.300 -0.852 0.000 0.993 175 R HN 0.243 nan 8.270 nan 0.000 0.459 176 G N 1.522 110.319 108.800 -0.005 0.000 2.189 176 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 176 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 176 G C -0.071 174.735 174.900 -0.157 0.000 0.975 176 G CA 0.214 45.305 45.100 -0.015 0.000 0.644 176 G HN 0.497 nan 8.290 nan 0.000 0.537 177 K N -0.779 119.607 120.400 -0.024 0.000 2.118 177 K HA 0.363 4.683 4.320 -0.000 0.000 0.267 177 K C 0.898 177.518 176.600 0.033 0.000 0.991 177 K CA -0.677 55.601 56.287 -0.015 0.000 0.916 177 K CB 1.036 33.661 32.500 0.209 0.000 1.041 177 K HN 0.251 nan 8.250 nan 0.000 0.455 178 W N 1.345 122.671 121.300 0.044 0.000 2.354 178 W HA -0.177 4.483 4.660 -0.000 0.000 0.315 178 W C 2.203 178.702 176.519 -0.035 0.000 1.206 178 W CA 0.824 58.177 57.345 0.014 0.000 1.290 178 W CB -0.000 29.438 29.460 -0.037 0.000 1.152 178 W HN 0.772 nan 8.180 nan 0.000 0.489 179 E N -0.647 119.569 120.200 0.028 0.000 2.118 179 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 179 E C 1.614 177.999 176.600 -0.358 0.000 0.992 179 E CA 1.828 58.000 56.400 -0.380 0.000 0.804 179 E CB -0.411 28.750 29.700 -0.899 0.000 0.741 179 E HN 0.426 nan 8.360 nan 0.000 0.458 180 W N -1.124 120.340 121.300 0.274 0.000 2.915 180 W HA 0.181 4.841 4.660 -0.000 0.000 0.276 180 W C 1.675 178.434 176.519 0.399 0.000 1.215 180 W CA -0.098 57.431 57.345 0.305 0.000 1.514 180 W CB 0.681 30.375 29.460 0.390 0.000 1.017 180 W HN 0.093 nan 8.180 nan 0.000 0.598 181 D N -2.079 118.648 120.400 0.545 0.000 2.212 181 D HA 0.174 4.814 4.640 -0.000 0.000 0.311 181 D C 1.424 177.943 176.300 0.366 0.000 1.091 181 D CA 1.594 55.905 54.000 0.518 0.000 0.910 181 D CB 0.047 41.094 40.800 0.412 0.000 1.707 181 D HN -0.014 nan 8.370 nan 0.000 0.522 182 G N -0.096 108.895 108.800 0.319 0.000 2.645 182 G HA2 0.113 4.073 3.960 -0.000 0.000 0.246 182 G HA3 0.113 4.073 3.960 -0.000 0.000 0.246 182 G C 0.556 175.574 174.900 0.197 0.000 1.322 182 G CA -0.015 45.290 45.100 0.342 0.000 0.898 182 G HN 0.746 nan 8.290 nan 0.000 0.573 183 G N -2.687 106.292 108.800 0.298 0.000 3.119 183 G HA2 0.751 4.711 3.960 -0.000 0.000 0.206 183 G HA3 0.751 4.711 3.960 -0.000 0.000 0.206 183 G C 1.397 176.482 174.900 0.308 0.000 1.313 183 G CA 1.163 46.377 45.100 0.191 0.000 1.010 183 G HN 1.957 nan 8.290 nan 0.000 0.578 184 A N -1.044 121.937 122.820 0.268 0.000 1.958 184 A HA -0.016 4.304 4.320 -0.000 0.000 0.221 184 A C 2.064 179.727 177.584 0.133 0.000 1.178 184 A CA 1.885 54.036 52.037 0.190 0.000 0.642 184 A CB -0.585 18.483 19.000 0.113 0.000 0.816 184 A HN 0.440 nan 8.150 nan 0.000 0.453 185 F N -1.479 118.596 119.950 0.209 0.000 2.149 185 F HA 0.027 4.554 4.527 -0.000 0.000 0.294 185 F C 2.491 178.359 175.800 0.114 0.000 1.095 185 F CA 1.704 59.794 58.000 0.150 0.000 1.276 185 F CB -0.228 38.886 39.000 0.190 0.000 1.023 185 F HN 0.237 nan 8.300 nan 0.000 0.480 186 M N -0.422 119.406 119.600 0.380 0.000 2.349 186 M HA -0.126 4.354 4.480 -0.000 0.000 0.266 186 M C 1.858 178.285 176.300 0.212 0.000 1.076 186 M CA 1.327 56.760 55.300 0.221 0.000 1.126 186 M CB -0.124 32.651 32.600 0.292 0.000 1.392 186 M HN 0.079 nan 8.290 nan 0.000 0.440 187 N N -0.311 118.540 118.700 0.252 0.000 2.429 187 N HA -0.065 4.675 4.740 -0.000 0.000 0.220 187 N C 1.487 177.131 175.510 0.224 0.000 1.024 187 N CA 1.348 54.547 53.050 0.248 0.000 1.105 187 N CB -0.321 38.337 38.487 0.287 0.000 1.376 187 N HN 0.264 nan 8.380 nan 0.000 0.565 188 Q N 0.510 120.447 119.800 0.228 0.000 2.084 188 Q HA 0.149 4.489 4.340 -0.000 0.000 0.202 188 Q C 1.354 177.464 176.000 0.183 0.000 0.978 188 Q CA 1.976 57.939 55.803 0.267 0.000 0.844 188 Q CB -0.283 28.603 28.738 0.247 0.000 0.898 188 Q HN 0.530 nan 8.270 nan 0.000 0.426 189 A N -0.064 122.766 122.820 0.016 0.000 2.379 189 A HA 0.132 4.452 4.320 -0.000 0.000 0.236 189 A C 1.802 179.458 177.584 0.119 0.000 1.272 189 A CA 0.425 52.440 52.037 -0.037 0.000 0.886 189 A CB -0.302 18.479 19.000 -0.365 0.000 0.962 189 A HN 0.338 nan 8.150 nan 0.000 0.504 190 S N 0.025 115.782 115.700 0.096 0.000 2.370 190 S HA -0.282 4.188 4.470 -0.000 0.000 0.226 190 S C 1.738 176.342 174.600 0.007 0.000 1.033 190 S CA 1.477 59.698 58.200 0.035 0.000 1.011 190 S CB -0.963 62.219 63.200 -0.030 0.000 0.852 190 S HN 0.682 nan 8.310 nan 0.000 0.457 191 H N 0.186 119.309 119.070 0.089 0.000 2.431 191 H HA -0.113 4.443 4.556 -0.000 0.000 0.297 191 H C 1.632 176.878 175.328 -0.137 0.000 1.115 191 H CA 2.002 58.020 56.048 -0.050 0.000 1.277 191 H CB -0.372 29.326 29.762 -0.105 0.000 1.372 191 H HN 0.623 nan 8.280 nan 0.000 0.516 192 Y N -0.942 119.418 120.300 0.101 0.000 2.436 192 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 192 Y C 2.624 178.564 175.900 0.067 0.000 1.112 192 Y CA 0.095 58.228 58.100 0.054 0.000 1.220 192 Y CB 0.141 38.558 38.460 -0.072 0.000 1.073 192 Y HN -0.121 nan 8.280 nan 0.000 0.552 193 V N 0.334 120.371 119.914 0.205 0.000 2.407 193 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 193 V C 1.912 178.089 176.094 0.138 0.000 1.055 193 V CA 2.331 64.727 62.300 0.159 0.000 1.049 193 V CB -0.481 31.424 31.823 0.137 0.000 0.662 193 V HN 0.373 nan 8.190 nan 0.000 0.455 194 D N -0.123 120.344 120.400 0.112 0.000 2.218 194 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 194 D C 1.968 178.399 176.300 0.219 0.000 0.976 194 D CA 1.184 55.255 54.000 0.117 0.000 0.853 194 D CB -0.143 40.683 40.800 0.044 0.000 0.939 194 D HN 0.428 nan 8.370 nan 0.000 0.481 195 L N -0.272 121.088 121.223 0.228 0.000 2.093 195 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 195 L C 2.542 179.599 176.870 0.312 0.000 1.085 195 L CA 0.491 55.522 54.840 0.318 0.000 0.755 195 L CB -0.477 41.727 42.059 0.242 0.000 0.904 195 L HN 0.161 nan 8.230 nan 0.000 0.435 196 L N -0.026 121.376 121.223 0.298 0.000 1.997 196 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 196 L C 2.218 179.360 176.870 0.453 0.000 1.074 196 L CA 2.039 57.126 54.840 0.411 0.000 0.763 196 L CB -0.645 41.591 42.059 0.295 0.000 0.890 196 L HN 0.320 nan 8.230 nan 0.000 0.434 197 D N -1.293 119.293 120.400 0.310 0.000 2.120 197 D HA -0.221 4.419 4.640 -0.000 0.000 0.202 197 D C 1.948 178.417 176.300 0.281 0.000 0.972 197 D CA 0.777 54.947 54.000 0.283 0.000 0.837 197 D CB -0.143 40.768 40.800 0.185 0.000 0.989 197 D HN 0.322 nan 8.370 nan 0.000 0.469 198 W N 0.873 122.243 121.300 0.117 0.000 2.379 198 W HA -0.047 4.613 4.660 0.000 0.000 0.307 198 W C 1.663 178.231 176.519 0.081 0.000 1.200 198 W CA 1.220 58.618 57.345 0.089 0.000 1.297 198 W CB -0.444 29.060 29.460 0.075 0.000 1.140 198 W HN 0.018 nan 8.180 nan 0.000 0.507 199 L N -0.411 120.748 121.223 -0.107 0.000 2.023 199 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 199 L C 2.111 178.851 176.870 -0.217 0.000 1.073 199 L CA 1.316 55.969 54.840 -0.311 0.000 0.745 199 L CB -0.970 41.021 42.059 -0.113 0.000 0.900 199 L HN -0.147 nan 8.230 nan 0.000 0.435 200 V N -1.323 118.543 119.914 -0.080 0.000 3.307 200 V HA 0.334 4.454 4.120 -0.000 0.000 0.253 200 V C 0.812 176.905 176.094 -0.002 0.000 1.149 200 V CA 0.687 62.872 62.300 -0.193 0.000 1.112 200 V CB 0.082 31.589 31.823 -0.526 0.000 0.777 200 V HN 0.640 nan 8.190 nan 0.000 0.464 201 G N 0.262 109.164 108.800 0.171 0.000 2.384 201 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.668 201 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.668 201 G C -3.310 171.784 174.900 0.322 0.000 1.280 201 G CA -0.962 44.267 45.100 0.216 0.000 0.992 201 G HN 0.064 nan 8.290 nan 0.000 0.512 202 P HA 0.429 nan 4.420 nan 0.000 0.271 202 P C 0.093 177.382 177.300 -0.019 0.000 1.220 202 P CA -0.304 62.846 63.100 0.083 0.000 0.768 202 P CB 1.255 32.979 31.700 0.040 0.000 0.848 203 V N 3.715 123.514 119.914 -0.193 0.000 2.509 203 V HA 0.074 4.194 4.120 -0.000 0.000 0.284 203 V C 1.629 177.551 176.094 -0.288 0.000 1.047 203 V CA 0.140 62.149 62.300 -0.485 0.000 0.952 203 V CB 1.321 32.801 31.823 -0.572 0.000 0.988 203 V HN 0.665 nan 8.190 nan 0.000 0.469 204 E N 2.547 122.585 120.200 -0.268 0.000 2.102 204 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 204 E C 0.571 177.072 176.600 -0.166 0.000 0.971 204 E CA 1.049 57.352 56.400 -0.161 0.000 0.821 204 E CB 0.690 30.330 29.700 -0.101 0.000 0.777 204 E HN 0.843 nan 8.360 nan 0.000 0.460 205 S N -0.849 114.731 115.700 -0.200 0.000 2.611 205 S HA 0.508 4.978 4.470 -0.000 0.000 0.268 205 S C -0.691 173.793 174.600 -0.194 0.000 1.156 205 S CA -0.442 57.653 58.200 -0.175 0.000 0.817 205 S CB 1.636 64.768 63.200 -0.114 0.000 1.122 205 S HN 0.183 nan 8.310 nan 0.000 0.466 206 V N -1.338 118.477 119.914 -0.166 0.000 3.078 206 V HA 0.896 5.016 4.120 -0.000 0.000 0.311 206 V C -1.583 174.465 176.094 -0.078 0.000 1.138 206 V CA -0.924 61.288 62.300 -0.147 0.000 1.007 206 V CB 1.484 33.190 31.823 -0.194 0.000 1.045 206 V HN 1.208 nan 8.190 nan 0.000 0.432 207 Y N 1.291 121.491 120.300 -0.167 0.000 2.442 207 Y HA 0.856 5.406 4.550 -0.000 0.000 0.344 207 Y C -0.214 175.553 175.900 -0.223 0.000 0.976 207 Y CA -0.044 57.936 58.100 -0.200 0.000 1.040 207 Y CB 1.930 40.271 38.460 -0.198 0.000 1.228 207 Y HN 1.249 nan 8.280 nan 0.000 0.451 208 A N 4.681 127.086 122.820 -0.692 0.000 2.414 208 A HA 0.701 5.021 4.320 -0.000 0.000 0.306 208 A C -2.356 174.926 177.584 -0.504 0.000 1.054 208 A CA -0.546 51.252 52.037 -0.398 0.000 0.724 208 A CB 0.757 19.536 19.000 -0.368 0.000 1.267 208 A HN 0.685 nan 8.150 nan 0.000 0.418 209 Y N 0.961 121.275 120.300 0.023 0.000 2.330 209 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 209 Y C 1.085 177.005 175.900 0.035 0.000 1.036 209 Y CA 0.103 58.228 58.100 0.042 0.000 1.125 209 Y CB 2.165 40.697 38.460 0.119 0.000 1.194 209 Y HN 0.798 nan 8.280 nan 0.000 0.469 210 T N -0.225 114.438 114.554 0.181 0.000 2.883 210 T HA 0.982 5.332 4.350 -0.000 0.000 0.296 210 T C -0.925 173.858 174.700 0.138 0.000 1.117 210 T CA -0.746 61.455 62.100 0.168 0.000 1.006 210 T CB 2.042 70.986 68.868 0.127 0.000 1.191 210 T HN 0.964 nan 8.240 nan 0.000 0.508 211 A N 0.636 123.531 122.820 0.125 0.000 2.601 211 A HA 0.707 5.027 4.320 -0.000 0.000 0.291 211 A C -0.391 177.223 177.584 0.052 0.000 1.075 211 A CA -0.974 51.112 52.037 0.082 0.000 0.671 211 A CB 1.055 20.094 19.000 0.064 0.000 1.277 211 A HN 0.877 nan 8.150 nan 0.000 0.417 212 T N 2.510 117.074 114.554 0.017 0.000 2.863 212 T HA 0.338 4.688 4.350 -0.000 0.000 0.299 212 T C 1.083 175.772 174.700 -0.019 0.000 0.973 212 T CA 0.074 62.157 62.100 -0.029 0.000 0.994 212 T CB -0.470 68.359 68.868 -0.065 0.000 0.961 212 T HN 0.445 nan 8.240 nan 0.000 0.552 213 L N 1.240 122.458 121.223 -0.009 0.000 2.307 213 L HA 0.239 4.579 4.340 -0.000 0.000 0.211 213 L C 2.149 179.010 176.870 -0.015 0.000 1.099 213 L CA 0.520 55.357 54.840 -0.005 0.000 0.816 213 L CB -0.066 41.997 42.059 0.006 0.000 0.952 213 L HN 0.692 nan 8.230 nan 0.000 0.455 214 A N -1.964 120.841 122.820 -0.026 0.000 2.334 214 A HA 0.232 4.552 4.320 -0.000 0.000 0.184 214 A C 0.650 178.206 177.584 -0.047 0.000 1.594 214 A CA -0.380 51.643 52.037 -0.024 0.000 1.162 214 A CB 0.480 19.479 19.000 -0.002 0.000 1.426 214 A HN -0.029 nan 8.150 nan 0.000 0.494 215 R N 0.962 121.404 120.500 -0.095 0.000 2.560 215 R HA 0.335 4.675 4.340 -0.000 0.000 0.270 215 R C 0.029 176.227 176.300 -0.169 0.000 1.074 215 R CA -0.421 55.581 56.100 -0.163 0.000 1.140 215 R CB 0.372 30.456 30.300 -0.360 0.000 1.073 215 R HN 0.549 nan 8.270 nan 0.000 0.527 216 R N 1.947 122.356 120.500 -0.153 0.000 2.825 216 R HA 0.381 4.721 4.340 -0.000 0.000 0.261 216 R C 0.004 176.195 176.300 -0.181 0.000 1.341 216 R CA -0.130 55.896 56.100 -0.124 0.000 1.353 216 R CB -0.504 29.757 30.300 -0.065 0.000 1.191 216 R HN 0.570 nan 8.270 nan 0.000 0.590 217 I N -2.338 118.084 120.570 -0.246 0.000 3.174 217 I HA 0.383 4.553 4.170 -0.000 0.000 0.313 217 I C 0.345 176.292 176.117 -0.284 0.000 1.155 217 I CA -1.393 59.732 61.300 -0.291 0.000 0.977 217 I CB 2.384 40.100 38.000 -0.473 0.000 1.248 217 I HN 0.205 nan 8.210 nan 0.000 0.453 218 E N 1.492 121.483 120.200 -0.349 0.000 2.112 218 E HA 0.094 4.444 4.350 -0.000 0.000 0.190 218 E C 0.922 177.029 176.600 -0.821 0.000 0.979 218 E CA 0.930 57.047 56.400 -0.473 0.000 0.814 218 E CB 0.088 29.439 29.700 -0.582 0.000 0.762 218 E HN 0.713 nan 8.360 nan 0.000 0.460 219 A N 2.124 124.346 122.820 -0.996 0.000 2.517 219 A HA 0.212 4.532 4.320 -0.000 0.000 0.280 219 A C 0.158 177.422 177.584 -0.534 0.000 1.353 219 A CA -0.673 50.525 52.037 -1.399 0.000 0.907 219 A CB 0.438 18.769 19.000 -1.115 0.000 1.495 219 A HN 0.077 nan 8.150 nan 0.000 0.506 220 E N -0.257 119.786 120.200 -0.262 0.000 2.283 220 E HA 0.241 4.591 4.350 -0.000 0.000 0.271 220 E C -1.106 175.505 176.600 0.018 0.000 1.031 220 E CA 0.090 56.472 56.400 -0.030 0.000 0.868 220 E CB 1.262 31.035 29.700 0.122 0.000 1.094 220 E HN 0.589 nan 8.360 nan 0.000 0.401 221 D N 0.512 120.926 120.400 0.024 0.000 2.407 221 D HA 0.113 4.753 4.640 -0.000 0.000 0.208 221 D C -0.384 175.971 176.300 0.093 0.000 1.083 221 D CA -0.039 53.992 54.000 0.052 0.000 0.844 221 D CB 0.463 41.260 40.800 -0.005 0.000 0.967 221 D HN 0.320 nan 8.370 nan 0.000 0.506 222 T N -1.028 113.601 114.554 0.125 0.000 2.916 222 T HA 0.760 5.110 4.350 -0.000 0.000 0.305 222 T C -0.363 174.492 174.700 0.259 0.000 1.119 222 T CA -0.522 61.666 62.100 0.147 0.000 1.008 222 T CB 2.105 71.029 68.868 0.093 0.000 1.129 222 T HN 0.280 nan 8.240 nan 0.000 0.480 223 G N 0.299 109.302 108.800 0.338 0.000 2.489 223 G HA2 0.574 4.534 3.960 -0.000 0.000 0.291 223 G HA3 0.574 4.534 3.960 -0.000 0.000 0.291 223 G C -2.096 173.115 174.900 0.518 0.000 1.487 223 G CA -0.577 44.824 45.100 0.502 0.000 0.795 223 G HN 0.774 nan 8.290 nan 0.000 0.513 224 V N -0.442 119.733 119.914 0.436 0.000 2.789 224 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 224 V C 0.149 176.414 176.094 0.285 0.000 1.073 224 V CA -0.546 61.985 62.300 0.385 0.000 0.921 224 V CB 1.569 33.587 31.823 0.324 0.000 1.009 224 V HN 1.705 nan 8.190 nan 0.000 0.426 225 A N 2.563 125.534 122.820 0.251 0.000 2.343 225 A HA 0.939 5.259 4.320 -0.000 0.000 0.308 225 A C -0.016 177.635 177.584 0.111 0.000 1.092 225 A CA -0.255 51.840 52.037 0.096 0.000 0.751 225 A CB 1.409 20.407 19.000 -0.003 0.000 1.203 225 A HN 1.530 nan 8.150 nan 0.000 0.452 226 A N 2.002 124.883 122.820 0.102 0.000 2.340 226 A HA 0.726 5.046 4.320 -0.000 0.000 0.268 226 A C -0.470 177.114 177.584 0.000 0.000 1.100 226 A CA -0.075 52.008 52.037 0.077 0.000 0.803 226 A CB 0.089 19.140 19.000 0.085 0.000 1.043 226 A HN 0.893 nan 8.150 nan 0.000 0.488 227 L N 1.134 122.337 121.223 -0.032 0.000 2.401 227 L HA 0.714 5.054 4.340 -0.000 0.000 0.266 227 L C 0.059 176.837 176.870 -0.153 0.000 0.991 227 L CA -0.460 54.258 54.840 -0.204 0.000 0.818 227 L CB 2.205 43.992 42.059 -0.453 0.000 1.321 227 L HN 0.885 nan 8.230 nan 0.000 0.413 228 R N 1.408 121.775 120.500 -0.221 0.000 2.628 228 R HA 0.461 4.801 4.340 -0.000 0.000 0.288 228 R C -1.727 174.465 176.300 -0.180 0.000 0.980 228 R CA -0.499 55.564 56.100 -0.063 0.000 0.891 228 R CB 1.624 31.920 30.300 -0.006 0.000 1.188 228 R HN 0.537 nan 8.270 nan 0.000 0.450 229 W N 4.113 125.350 121.300 -0.103 0.000 2.448 229 W HA 0.324 4.984 4.660 0.000 0.000 0.339 229 W C 0.984 177.357 176.519 -0.244 0.000 1.124 229 W CA -0.628 56.571 57.345 -0.243 0.000 1.262 229 W CB 1.476 30.645 29.460 -0.483 0.000 1.251 229 W HN 0.683 nan 8.180 nan 0.000 0.597 230 R N 0.103 120.572 120.500 -0.052 0.000 2.127 230 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 230 R C 1.485 177.803 176.300 0.030 0.000 1.134 230 R CA 1.819 57.904 56.100 -0.024 0.000 0.975 230 R CB -0.289 30.000 30.300 -0.018 0.000 0.865 230 R HN 0.517 nan 8.270 nan 0.000 0.447 231 H N -1.961 117.198 119.070 0.148 0.000 2.547 231 H HA 0.283 4.839 4.556 0.000 0.000 0.266 231 H C 1.188 176.572 175.328 0.092 0.000 0.988 231 H CA 0.359 56.457 56.048 0.083 0.000 1.147 231 H CB 0.057 29.837 29.762 0.030 0.000 1.365 231 H HN 0.324 nan 8.280 nan 0.000 0.589 232 G N -0.652 108.300 108.800 0.254 0.000 2.213 232 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 232 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 232 G C 0.740 175.818 174.900 0.297 0.000 0.991 232 G CA 0.028 45.272 45.100 0.239 0.000 0.629 232 G HN 0.908 nan 8.290 nan 0.000 0.517 233 A N -0.014 123.057 122.820 0.419 0.000 2.429 233 A HA 0.742 5.062 4.320 -0.000 0.000 0.242 233 A C 0.460 178.294 177.584 0.417 0.000 1.088 233 A CA 1.055 53.277 52.037 0.308 0.000 0.784 233 A CB 0.287 19.341 19.000 0.090 0.000 1.038 233 A HN 0.713 nan 8.150 nan 0.000 0.501 234 M N -0.200 119.603 119.600 0.339 0.000 2.644 234 M HA 0.661 5.141 4.480 -0.000 0.000 0.304 234 M C 0.313 176.854 176.300 0.403 0.000 1.215 234 M CA 0.194 55.713 55.300 0.364 0.000 0.871 234 M CB 2.845 35.564 32.600 0.198 0.000 1.740 234 M HN 1.047 nan 8.290 nan 0.000 0.464 235 G N -0.016 109.006 108.800 0.370 0.000 2.427 235 G HA2 0.659 4.619 3.960 -0.000 0.000 0.306 235 G HA3 0.659 4.619 3.960 -0.000 0.000 0.306 235 G C -1.993 173.030 174.900 0.205 0.000 1.280 235 G CA -0.447 44.843 45.100 0.316 0.000 0.837 235 G HN 0.863 nan 8.290 nan 0.000 0.482 236 S N -1.553 114.262 115.700 0.192 0.000 2.556 236 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 236 S C -1.284 173.408 174.600 0.154 0.000 1.135 236 S CA -0.706 57.587 58.200 0.156 0.000 0.858 236 S CB 2.009 65.297 63.200 0.147 0.000 1.114 236 S HN 1.389 nan 8.310 nan 0.000 0.468 237 I N 1.991 122.658 120.570 0.163 0.000 2.439 237 I HA 0.458 4.628 4.170 -0.000 0.000 0.285 237 I C -1.538 174.684 176.117 0.176 0.000 1.021 237 I CA -0.654 60.732 61.300 0.143 0.000 1.091 237 I CB 1.101 39.203 38.000 0.169 0.000 1.242 237 I HN 0.702 nan 8.210 nan 0.000 0.439 238 N N 7.284 126.031 118.700 0.078 0.000 2.417 238 N HA 0.491 5.231 4.740 -0.000 0.000 0.274 238 N C -1.318 174.210 175.510 0.030 0.000 0.987 238 N CA -0.384 52.758 53.050 0.153 0.000 0.912 238 N CB 2.658 41.295 38.487 0.250 0.000 1.177 238 N HN 0.236 nan 8.380 nan 0.000 0.490 239 V N 1.005 120.926 119.914 0.012 0.000 2.686 239 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 239 V C -0.111 175.976 176.094 -0.011 0.000 1.065 239 V CA -0.545 61.642 62.300 -0.188 0.000 0.894 239 V CB 2.136 33.525 31.823 -0.724 0.000 1.004 239 V HN 0.662 nan 8.190 nan 0.000 0.424 240 T N 4.801 119.385 114.554 0.050 0.000 2.933 240 T HA 0.478 4.828 4.350 -0.000 0.000 0.305 240 T C 0.028 174.771 174.700 0.072 0.000 1.092 240 T CA -0.532 61.604 62.100 0.061 0.000 1.008 240 T CB 1.458 70.362 68.868 0.061 0.000 1.102 240 T HN 0.463 nan 8.240 nan 0.000 0.469 241 M N 4.547 124.200 119.600 0.089 0.000 2.493 241 M HA 0.329 4.809 4.480 -0.000 0.000 0.244 241 M C 0.488 176.858 176.300 0.116 0.000 1.182 241 M CA 0.368 55.743 55.300 0.126 0.000 0.981 241 M CB -0.559 32.133 32.600 0.153 0.000 1.551 241 M HN 0.530 nan 8.290 nan 0.000 0.476 242 L N -0.149 121.131 121.223 0.094 0.000 2.910 242 L HA 0.190 4.530 4.340 -0.000 0.000 0.252 242 L C 0.122 177.041 176.870 0.081 0.000 1.195 242 L CA -0.069 54.818 54.840 0.080 0.000 1.003 242 L CB 0.031 42.123 42.059 0.055 0.000 1.328 242 L HN 0.027 nan 8.230 nan 0.000 0.540 243 T N 0.011 114.619 114.554 0.091 0.000 2.814 243 T HA 0.097 4.447 4.350 -0.000 0.000 0.297 243 T C -0.555 174.201 174.700 0.094 0.000 0.956 243 T CA 0.098 62.250 62.100 0.087 0.000 1.123 243 T CB 0.566 69.506 68.868 0.119 0.000 0.902 243 T HN 0.042 nan 8.240 nan 0.000 0.528 244 Y N 6.657 126.963 120.300 0.010 0.000 2.316 244 Y HA 0.423 4.973 4.550 -0.000 0.000 0.331 244 Y C -1.511 174.397 175.900 0.014 0.000 1.083 244 Y CA -2.015 56.091 58.100 0.010 0.000 1.206 244 Y CB 1.275 39.734 38.460 -0.001 0.000 1.195 244 Y HN 0.440 nan 8.280 nan 0.000 0.497 245 P HA 0.097 nan 4.420 nan 0.000 0.282 245 P C -1.480 175.631 177.300 -0.316 0.000 1.327 245 P CA 0.213 62.823 63.100 -0.816 0.000 0.949 245 P CB 0.786 31.783 31.700 -1.171 0.000 1.445 246 Q N -0.968 118.714 119.800 -0.198 0.000 2.590 246 Q HA 0.332 4.672 4.340 -0.000 0.000 0.295 246 Q C -1.169 174.804 176.000 -0.045 0.000 0.973 246 Q CA -0.929 54.805 55.803 -0.114 0.000 0.768 246 Q CB 0.193 28.856 28.738 -0.124 0.000 1.479 246 Q HN -0.332 nan 8.270 nan 0.000 0.419 247 N N 0.597 119.258 118.700 -0.065 0.000 2.138 247 N HA -0.093 4.647 4.740 -0.000 0.000 0.271 247 N C -0.015 175.542 175.510 0.079 0.000 1.272 247 N CA 0.493 53.537 53.050 -0.010 0.000 0.819 247 N CB 0.503 38.810 38.487 -0.300 0.000 1.052 247 N HN 0.679 nan 8.380 nan 0.000 0.479 248 L N 1.500 122.854 121.223 0.219 0.000 2.624 248 L HA 0.377 4.717 4.340 -0.000 0.000 0.222 248 L C 0.145 177.150 176.870 0.225 0.000 1.046 248 L CA 0.783 55.738 54.840 0.192 0.000 0.872 248 L CB 0.345 42.526 42.059 0.203 0.000 1.190 248 L HN 0.640 nan 8.230 nan 0.000 0.487 249 E N -1.088 119.288 120.200 0.292 0.000 2.354 249 E HA 0.522 4.872 4.350 -0.000 0.000 0.283 249 E C -1.377 175.248 176.600 0.040 0.000 0.938 249 E CA -0.412 56.077 56.400 0.148 0.000 0.777 249 E CB 1.681 31.413 29.700 0.053 0.000 1.222 249 E HN 0.110 nan 8.360 nan 0.000 0.423 250 G N 2.065 110.908 108.800 0.071 0.000 2.990 250 G HA2 0.479 4.439 3.960 -0.000 0.000 0.300 250 G HA3 0.479 4.439 3.960 -0.000 0.000 0.300 250 G C -0.961 173.967 174.900 0.045 0.000 1.498 250 G CA -0.210 44.841 45.100 -0.082 0.000 1.074 250 G HN 0.387 nan 8.290 nan 0.000 0.542 251 S N 1.212 116.863 115.700 -0.082 0.000 2.595 251 S HA 0.834 5.304 4.470 -0.000 0.000 0.281 251 S C -0.966 173.670 174.600 0.059 0.000 1.117 251 S CA -0.900 57.316 58.200 0.026 0.000 0.873 251 S CB 2.430 65.610 63.200 -0.033 0.000 1.108 251 S HN 0.823 nan 8.310 nan 0.000 0.477 252 I N 1.295 121.925 120.570 0.100 0.000 2.571 252 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 252 I C -1.458 174.703 176.117 0.074 0.000 1.115 252 I CA -0.135 61.221 61.300 0.093 0.000 1.045 252 I CB 2.130 40.208 38.000 0.130 0.000 1.238 252 I HN 0.807 nan 8.210 nan 0.000 0.424 253 T N 8.045 122.627 114.554 0.046 0.000 2.779 253 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 253 T C -0.384 174.308 174.700 -0.014 0.000 0.987 253 T CA -0.271 61.849 62.100 0.033 0.000 0.966 253 T CB 1.028 69.916 68.868 0.034 0.000 0.933 253 T HN 0.306 nan 8.240 nan 0.000 0.442 254 I N 4.303 124.847 120.570 -0.044 0.000 2.418 254 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 254 I C -0.780 175.264 176.117 -0.122 0.000 1.008 254 I CA -0.786 60.404 61.300 -0.183 0.000 1.104 254 I CB 1.591 39.340 38.000 -0.418 0.000 1.264 254 I HN 0.326 nan 8.210 nan 0.000 0.438 255 L N 6.036 127.181 121.223 -0.130 0.000 2.325 255 L HA 0.793 5.133 4.340 -0.000 0.000 0.281 255 L C 0.221 177.034 176.870 -0.095 0.000 1.004 255 L CA -0.409 54.408 54.840 -0.039 0.000 0.823 255 L CB 1.786 43.863 42.059 0.030 0.000 1.236 255 L HN 0.695 nan 8.230 nan 0.000 0.415 256 G N 0.829 109.586 108.800 -0.072 0.000 2.733 256 G HA2 0.274 4.234 3.960 -0.000 0.000 0.288 256 G HA3 0.274 4.234 3.960 -0.000 0.000 0.288 256 G C 0.181 174.890 174.900 -0.319 0.000 1.373 256 G CA -0.297 44.607 45.100 -0.328 0.000 0.895 256 G HN 0.664 nan 8.290 nan 0.000 0.479 257 E N -0.411 119.436 120.200 -0.589 0.000 2.058 257 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 257 E C 1.259 177.837 176.600 -0.036 0.000 0.997 257 E CA 1.218 57.527 56.400 -0.152 0.000 0.801 257 E CB -0.025 29.606 29.700 -0.115 0.000 0.746 257 E HN 0.425 nan 8.360 nan 0.000 0.450 258 K N -0.651 119.703 120.400 -0.077 0.000 2.414 258 K HA 0.270 4.590 4.320 -0.000 0.000 0.204 258 K C -0.176 176.326 176.600 -0.165 0.000 1.026 258 K CA 0.058 56.304 56.287 -0.069 0.000 1.108 258 K CB 1.793 34.270 32.500 -0.037 0.000 0.855 258 K HN 0.054 nan 8.250 nan 0.000 0.517 259 G N -0.144 108.515 108.800 -0.235 0.000 2.706 259 G HA2 0.460 4.420 3.960 -0.000 0.000 0.297 259 G HA3 0.460 4.420 3.960 -0.000 0.000 0.297 259 G C -1.216 173.432 174.900 -0.420 0.000 1.403 259 G CA -0.300 44.387 45.100 -0.689 0.000 0.954 259 G HN -0.116 nan 8.290 nan 0.000 0.500 260 T N 0.406 114.526 114.554 -0.722 0.000 3.109 260 T HA 0.566 4.916 4.350 -0.000 0.000 0.311 260 T C -1.066 173.437 174.700 -0.327 0.000 1.011 260 T CA -0.289 61.638 62.100 -0.288 0.000 1.026 260 T CB 1.668 70.403 68.868 -0.220 0.000 1.047 260 T HN 0.519 nan 8.240 nan 0.000 0.448 261 V N 3.608 123.494 119.914 -0.046 0.000 2.760 261 V HA 0.654 4.774 4.120 -0.000 0.000 0.309 261 V C -0.441 175.708 176.094 0.093 0.000 1.077 261 V CA -0.907 61.399 62.300 0.010 0.000 0.910 261 V CB 2.397 34.288 31.823 0.114 0.000 1.008 261 V HN 0.698 nan 8.190 nan 0.000 0.424 262 R N 2.782 123.359 120.500 0.130 0.000 2.561 262 R HA 0.786 5.126 4.340 -0.000 0.000 0.297 262 R C -1.922 174.478 176.300 0.167 0.000 0.969 262 R CA -0.417 55.757 56.100 0.123 0.000 0.879 262 R CB 2.159 32.513 30.300 0.089 0.000 1.178 262 R HN 0.525 nan 8.270 nan 0.000 0.445 263 V N 3.958 123.967 119.914 0.159 0.000 2.357 263 V HA 0.571 4.691 4.120 -0.000 0.000 0.284 263 V C 0.582 176.756 176.094 0.132 0.000 1.018 263 V CA -0.430 61.968 62.300 0.163 0.000 0.841 263 V CB 1.345 33.280 31.823 0.186 0.000 0.991 263 V HN 0.977 nan 8.190 nan 0.000 0.437 264 G N 2.386 111.256 108.800 0.117 0.000 3.075 264 G HA2 0.886 4.846 3.960 -0.000 0.000 0.253 264 G HA3 0.886 4.846 3.960 -0.000 0.000 0.253 264 G C 0.066 175.030 174.900 0.106 0.000 1.353 264 G CA -0.195 44.965 45.100 0.101 0.000 1.051 264 G HN 1.470 nan 8.290 nan 0.000 0.553 265 G N -2.439 106.419 108.800 0.097 0.000 2.582 265 G HA2 0.123 4.083 3.960 -0.000 0.000 0.222 265 G HA3 0.123 4.083 3.960 -0.000 0.000 0.222 265 G C 0.876 175.854 174.900 0.131 0.000 1.311 265 G CA 0.681 45.840 45.100 0.099 0.000 0.915 265 G HN 1.864 nan 8.290 nan 0.000 0.528 266 V N -2.872 117.120 119.914 0.130 0.000 3.217 266 V HA 0.541 4.661 4.120 -0.000 0.000 0.264 266 V C 1.446 177.737 176.094 0.328 0.000 1.135 266 V CA 1.993 64.405 62.300 0.185 0.000 1.142 266 V CB -0.220 31.635 31.823 0.054 0.000 0.754 266 V HN 2.548 nan 8.190 nan 0.000 0.484 267 A N 0.093 123.083 122.820 0.283 0.000 3.306 267 A HA 0.535 4.855 4.320 -0.000 0.000 0.236 267 A C 0.442 178.204 177.584 0.296 0.000 1.182 267 A CA 0.149 52.423 52.037 0.394 0.000 1.024 267 A CB 0.036 19.206 19.000 0.284 0.000 1.384 267 A HN 1.480 nan 8.150 nan 0.000 0.751 268 V N -0.832 119.266 119.914 0.308 0.000 4.374 268 V HA -0.383 3.737 4.120 -0.000 0.000 0.218 268 V C 1.147 177.326 176.094 0.141 0.000 0.599 268 V CA 2.003 64.431 62.300 0.214 0.000 0.843 268 V CB -2.729 29.213 31.823 0.199 0.000 0.841 268 V HN 1.042 nan 8.190 nan 0.000 1.012 269 N N -0.010 118.764 118.700 0.124 0.000 2.395 269 N HA -0.011 4.729 4.740 -0.000 0.000 0.175 269 N C 0.929 176.480 175.510 0.068 0.000 1.029 269 N CA 0.976 54.075 53.050 0.082 0.000 0.897 269 N CB 0.213 38.741 38.487 0.068 0.000 0.991 269 N HN 0.819 nan 8.380 nan 0.000 0.441 270 R N 0.581 121.129 120.500 0.080 0.000 2.476 270 R HA 0.413 4.753 4.340 -0.000 0.000 0.305 270 R C -0.931 175.417 176.300 0.080 0.000 0.965 270 R CA -0.574 55.564 56.100 0.064 0.000 0.867 270 R CB 1.188 31.521 30.300 0.056 0.000 1.176 270 R HN 0.000 nan 8.270 nan 0.000 0.447 271 I N 4.990 125.600 120.570 0.067 0.000 2.406 271 I HA -0.023 4.147 4.170 -0.000 0.000 0.293 271 I C 0.243 176.424 176.117 0.107 0.000 1.101 271 I CA 0.208 61.570 61.300 0.104 0.000 1.334 271 I CB 0.842 38.876 38.000 0.057 0.000 1.421 271 I HN 0.595 nan 8.210 nan 0.000 0.513 272 D N 4.107 124.583 120.400 0.128 0.000 2.355 272 D HA 0.075 4.715 4.640 -0.000 0.000 0.206 272 D C 0.318 176.689 176.300 0.119 0.000 1.010 272 D CA 0.804 54.867 54.000 0.104 0.000 0.875 272 D CB 0.480 41.334 40.800 0.089 0.000 0.966 272 D HN 0.464 nan 8.370 nan 0.000 0.512 273 E N -0.697 119.603 120.200 0.167 0.000 2.352 273 E HA 0.320 4.670 4.350 -0.000 0.000 0.280 273 E C -1.957 174.806 176.600 0.272 0.000 0.930 273 E CA -0.768 55.727 56.400 0.158 0.000 0.765 273 E CB 1.793 31.542 29.700 0.082 0.000 1.219 273 E HN -0.074 nan 8.360 nan 0.000 0.434 274 W N 5.651 126.938 121.300 -0.022 0.000 2.783 274 W HA 0.361 5.021 4.660 -0.000 0.000 0.304 274 W C -1.647 174.830 176.519 -0.071 0.000 1.056 274 W CA -0.360 56.979 57.345 -0.010 0.000 1.175 274 W CB 0.678 30.197 29.460 0.097 0.000 1.029 274 W HN 0.487 nan 8.180 nan 0.000 0.331 275 K N 4.844 124.949 120.400 -0.491 0.000 2.482 275 K HA 0.651 4.971 4.320 -0.000 0.000 0.251 275 K C -1.283 174.807 176.600 -0.850 0.000 0.936 275 K CA -0.515 55.547 56.287 -0.375 0.000 0.791 275 K CB 2.631 34.989 32.500 -0.238 0.000 1.213 275 K HN 0.091 nan 8.250 nan 0.000 0.428 276 F N -0.391 119.411 119.950 -0.247 0.000 2.650 276 F HA 0.427 4.954 4.527 0.000 0.000 0.320 276 F C 0.511 176.217 175.800 -0.157 0.000 1.091 276 F CA -1.005 56.827 58.000 -0.280 0.000 0.962 276 F CB 1.717 40.502 39.000 -0.358 0.000 1.363 276 F HN 0.569 nan 8.300 nan 0.000 0.482 277 A N 0.913 123.768 122.820 0.057 0.000 2.411 277 A HA 0.392 4.712 4.320 -0.000 0.000 0.251 277 A C -0.328 177.268 177.584 0.019 0.000 1.317 277 A CA 0.384 52.430 52.037 0.014 0.000 0.904 277 A CB -0.832 18.164 19.000 -0.006 0.000 0.993 277 A HN 0.667 nan 8.150 nan 0.000 0.504 278 E N -0.403 119.819 120.200 0.036 0.000 3.664 278 E HA 0.238 4.588 4.350 -0.000 0.000 0.378 278 E C -3.145 173.451 176.600 -0.007 0.000 1.032 278 E CA -1.104 55.299 56.400 0.006 0.000 0.817 278 E CB -0.658 29.029 29.700 -0.021 0.000 1.281 278 E HN 0.073 nan 8.360 nan 0.000 0.488 301 H N 1.036 120.109 119.070 0.004 0.000 2.421 301 H HA 0.055 4.611 4.556 0.000 0.000 0.298 301 H C -0.493 174.962 175.328 0.213 0.000 1.087 301 H CA 2.398 58.484 56.048 0.064 0.000 1.330 301 H CB -0.722 28.998 29.762 -0.069 0.000 1.388 301 H HN 0.206 nan 8.280 nan 0.000 0.526 302 P HA -0.200 nan 4.420 nan 0.000 0.214 302 P C 1.500 178.944 177.300 0.239 0.000 1.169 302 P CA 1.085 64.259 63.100 0.124 0.000 0.908 302 P CB 0.049 31.765 31.700 0.026 0.000 0.791 303 L N -2.467 118.864 121.223 0.180 0.000 2.275 303 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 303 L C 2.297 179.260 176.870 0.155 0.000 1.119 303 L CA 1.413 56.351 54.840 0.164 0.000 0.790 303 L CB -1.422 40.694 42.059 0.095 0.000 0.919 303 L HN -0.044 nan 8.230 nan 0.000 0.443 304 Y N -1.237 119.096 120.300 0.056 0.000 2.089 304 Y HA -0.340 4.210 4.550 0.000 0.000 0.282 304 Y C 2.317 178.213 175.900 -0.006 0.000 1.139 304 Y CA 2.028 60.110 58.100 -0.031 0.000 1.123 304 Y CB -0.503 37.864 38.460 -0.156 0.000 0.980 304 Y HN 0.194 nan 8.280 nan 0.000 0.493 305 Y N 0.500 120.860 120.300 0.100 0.000 2.256 305 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 305 Y C 2.529 178.396 175.900 -0.056 0.000 1.155 305 Y CA 1.678 59.795 58.100 0.029 0.000 1.203 305 Y CB -0.553 38.008 38.460 0.168 0.000 0.980 305 Y HN 0.290 nan 8.280 nan 0.000 0.530 306 D N 0.519 120.984 120.400 0.108 0.000 2.149 306 D HA -0.271 4.369 4.640 -0.000 0.000 0.194 306 D C 1.727 177.928 176.300 -0.164 0.000 1.001 306 D CA 1.755 55.642 54.000 -0.188 0.000 0.849 306 D CB -0.470 40.274 40.800 -0.093 0.000 0.939 306 D HN 0.534 nan 8.370 nan 0.000 0.449 307 N N -0.821 117.767 118.700 -0.186 0.000 2.300 307 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 307 N C 1.904 177.294 175.510 -0.201 0.000 1.016 307 N CA 0.600 53.536 53.050 -0.190 0.000 0.876 307 N CB 0.301 38.648 38.487 -0.232 0.000 0.979 307 N HN -0.004 nan 8.380 nan 0.000 0.432 308 V N 1.223 120.915 119.914 -0.369 0.000 2.548 308 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 308 V C 2.154 178.103 176.094 -0.242 0.000 1.055 308 V CA 1.082 63.069 62.300 -0.521 0.000 1.065 308 V CB -0.269 31.103 31.823 -0.752 0.000 0.681 308 V HN 0.326 nan 8.190 nan 0.000 0.462 309 I N 0.178 120.696 120.570 -0.086 0.000 2.193 309 I HA -0.158 4.012 4.170 -0.000 0.000 0.240 309 I C 2.346 178.422 176.117 -0.069 0.000 1.084 309 I CA 1.236 62.519 61.300 -0.029 0.000 1.365 309 I CB -0.518 37.486 38.000 0.006 0.000 1.064 309 I HN 0.282 nan 8.210 nan 0.000 0.410 310 N N 0.281 118.929 118.700 -0.086 0.000 2.247 310 N HA -0.244 4.496 4.740 -0.000 0.000 0.189 310 N C 1.800 177.292 175.510 -0.031 0.000 1.009 310 N CA 1.456 54.469 53.050 -0.062 0.000 0.872 310 N CB -0.590 37.860 38.487 -0.062 0.000 0.980 310 N HN 0.470 nan 8.380 nan 0.000 0.436 311 C N -0.393 118.901 119.300 -0.011 0.000 2.519 311 C HA 0.246 4.706 4.460 -0.000 0.000 0.281 311 C C 2.494 177.504 174.990 0.032 0.000 1.331 311 C CA -0.248 58.802 59.018 0.053 0.000 1.725 311 C CB -1.040 26.821 27.740 0.201 0.000 2.079 311 C HN 0.384 nan 8.230 nan 0.000 0.496 312 L N 0.616 121.827 121.223 -0.019 0.000 2.191 312 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 312 L C 2.030 178.853 176.870 -0.078 0.000 1.103 312 L CA 1.147 55.927 54.840 -0.100 0.000 0.769 312 L CB -0.479 41.474 42.059 -0.178 0.000 0.908 312 L HN 0.292 nan 8.230 nan 0.000 0.438 313 R N 0.337 120.803 120.500 -0.057 0.000 3.907 313 R HA 0.106 4.446 4.340 -0.000 0.000 0.241 313 R C 1.295 177.579 176.300 -0.026 0.000 1.784 313 R CA 0.488 56.562 56.100 -0.043 0.000 1.509 313 R CB -0.416 29.858 30.300 -0.044 0.000 1.275 313 R HN 0.382 nan 8.270 nan 0.000 0.642 314 G N 0.851 109.640 108.800 -0.019 0.000 2.262 314 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.269 314 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.269 314 G C 0.745 175.642 174.900 -0.005 0.000 0.984 314 G CA 0.892 45.988 45.100 -0.007 0.000 0.649 314 G HN 0.440 nan 8.290 nan 0.000 0.548 315 D N -0.567 119.828 120.400 -0.009 0.000 2.378 315 D HA 0.230 4.870 4.640 -0.000 0.000 0.227 315 D C 0.852 177.150 176.300 -0.003 0.000 1.012 315 D CA 1.208 55.203 54.000 -0.009 0.000 0.905 315 D CB 0.021 40.811 40.800 -0.016 0.000 0.895 315 D HN 0.436 nan 8.370 nan 0.000 0.532 316 C N -0.840 118.462 119.300 0.003 0.000 3.165 316 C HA 0.194 4.654 4.460 -0.000 0.000 0.345 316 C C -1.457 173.540 174.990 0.012 0.000 1.367 316 C CA -0.986 58.036 59.018 0.007 0.000 1.205 316 C CB 1.666 29.411 27.740 0.008 0.000 1.447 316 C HN 0.043 nan 8.230 nan 0.000 0.451 317 E N 0.922 121.128 120.200 0.009 0.000 2.288 317 E HA 0.457 4.807 4.350 -0.000 0.000 0.268 317 E C -2.663 173.936 176.600 -0.000 0.000 0.885 317 E CA -1.365 55.031 56.400 -0.007 0.000 0.767 317 E CB 1.732 31.422 29.700 -0.016 0.000 1.220 317 E HN 0.346 nan 8.360 nan 0.000 0.427 318 P HA 0.033 nan 4.420 nan 0.000 0.269 318 P C 0.167 177.464 177.300 -0.005 0.000 1.215 318 P CA 0.126 63.225 63.100 -0.002 0.000 0.780 318 P CB 0.896 32.414 31.700 -0.304 0.000 0.898 319 E N -0.131 120.079 120.200 0.017 0.000 2.051 319 E HA -0.032 4.318 4.350 -0.000 0.000 0.189 319 E C -0.061 176.557 176.600 0.030 0.000 0.979 319 E CA 1.073 57.486 56.400 0.023 0.000 0.803 319 E CB -0.011 29.692 29.700 0.005 0.000 0.761 319 E HN 0.443 nan 8.360 nan 0.000 0.451 320 T N 2.870 117.467 114.554 0.071 0.000 3.253 320 T HA 0.086 4.436 4.350 -0.000 0.000 0.391 320 T C -0.609 174.123 174.700 0.053 0.000 1.527 320 T CA -0.705 61.440 62.100 0.074 0.000 1.268 320 T CB 0.349 69.285 68.868 0.113 0.000 1.126 320 T HN 0.145 nan 8.240 nan 0.000 0.620 321 D N 1.478 121.844 120.400 -0.057 0.000 2.380 321 D HA 0.192 4.832 4.640 -0.000 0.000 0.254 321 D C 1.749 178.007 176.300 -0.070 0.000 1.288 321 D CA -0.297 53.607 54.000 -0.160 0.000 1.008 321 D CB -0.054 40.620 40.800 -0.211 0.000 1.099 321 D HN 0.268 nan 8.370 nan 0.000 0.537 322 G N -0.513 108.234 108.800 -0.088 0.000 2.491 322 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 322 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 322 G C 1.669 176.552 174.900 -0.028 0.000 1.180 322 G CA 0.913 45.984 45.100 -0.048 0.000 0.774 322 G HN 0.489 nan 8.290 nan 0.000 0.562 323 R N -0.114 120.369 120.500 -0.030 0.000 2.091 323 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 323 R C 2.547 178.866 176.300 0.032 0.000 1.136 323 R CA 1.272 57.372 56.100 0.001 0.000 0.959 323 R CB -0.197 30.103 30.300 -0.001 0.000 0.856 323 R HN 0.238 nan 8.270 nan 0.000 0.437 324 E N -0.251 119.965 120.200 0.027 0.000 2.110 324 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 324 E C 2.025 178.657 176.600 0.053 0.000 0.988 324 E CA 1.379 57.810 56.400 0.051 0.000 0.804 324 E CB -0.334 29.392 29.700 0.043 0.000 0.745 324 E HN 0.497 nan 8.360 nan 0.000 0.458 325 G N 0.751 109.573 108.800 0.037 0.000 2.432 325 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 325 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 325 G C 1.699 176.641 174.900 0.069 0.000 1.135 325 G CA 0.343 45.467 45.100 0.041 0.000 0.767 325 G HN 0.209 nan 8.290 nan 0.000 0.550 326 L N -0.608 120.666 121.223 0.084 0.000 2.217 326 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 326 L C 2.996 180.007 176.870 0.235 0.000 1.107 326 L CA 0.679 55.622 54.840 0.172 0.000 0.783 326 L CB -0.237 41.903 42.059 0.135 0.000 0.919 326 L HN 0.205 nan 8.230 nan 0.000 0.442 327 Q N 0.212 120.098 119.800 0.142 0.000 2.030 327 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 327 Q C 2.439 178.482 176.000 0.072 0.000 0.986 327 Q CA 2.455 58.320 55.803 0.105 0.000 0.843 327 Q CB -0.160 28.638 28.738 0.099 0.000 0.904 327 Q HN 0.555 nan 8.270 nan 0.000 0.420 328 S N -0.862 114.881 115.700 0.073 0.000 2.470 328 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 328 S C 1.758 176.379 174.600 0.035 0.000 1.006 328 S CA 0.580 58.806 58.200 0.044 0.000 0.934 328 S CB -0.234 62.992 63.200 0.043 0.000 0.778 328 S HN 0.335 nan 8.310 nan 0.000 0.517 329 L N 2.104 123.384 121.223 0.096 0.000 2.093 329 L HA 0.211 4.551 4.340 -0.000 0.000 0.208 329 L C 2.601 179.527 176.870 0.093 0.000 1.085 329 L CA 1.498 56.417 54.840 0.132 0.000 0.755 329 L CB -1.108 41.087 42.059 0.226 0.000 0.904 329 L HN 0.328 nan 8.230 nan 0.000 0.435 330 A N -0.333 122.514 122.820 0.044 0.000 1.865 330 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 330 A C 2.303 179.695 177.584 -0.321 0.000 1.191 330 A CA 2.118 53.916 52.037 -0.399 0.000 0.623 330 A CB -1.003 17.739 19.000 -0.431 0.000 0.826 330 A HN 0.473 nan 8.150 nan 0.000 0.444 331 L N -0.825 120.283 121.223 -0.192 0.000 2.042 331 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 331 L C 2.599 179.344 176.870 -0.209 0.000 1.076 331 L CA 1.377 56.104 54.840 -0.188 0.000 0.749 331 L CB -0.468 41.520 42.059 -0.118 0.000 0.893 331 L HN 0.415 nan 8.230 nan 0.000 0.432 332 L N -1.112 119.997 121.223 -0.189 0.000 2.141 332 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 332 L C 2.480 179.107 176.870 -0.405 0.000 1.094 332 L CA 1.259 55.915 54.840 -0.307 0.000 0.763 332 L CB -0.599 41.294 42.059 -0.276 0.000 0.908 332 L HN 0.260 nan 8.230 nan 0.000 0.437 333 T N -0.437 113.954 114.554 -0.272 0.000 2.812 333 T HA -0.073 4.277 4.350 -0.000 0.000 0.264 333 T C 2.068 176.630 174.700 -0.230 0.000 1.042 333 T CA 1.070 63.039 62.100 -0.218 0.000 1.140 333 T CB -0.183 68.557 68.868 -0.214 0.000 0.870 333 T HN 0.411 nan 8.240 nan 0.000 0.445 334 A N 1.386 124.033 122.820 -0.289 0.000 1.892 334 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 334 A C 2.270 179.707 177.584 -0.244 0.000 1.188 334 A CA 1.488 53.364 52.037 -0.268 0.000 0.631 334 A CB -0.954 17.881 19.000 -0.275 0.000 0.822 334 A HN 0.486 nan 8.150 nan 0.000 0.447 335 I N -1.692 118.721 120.570 -0.262 0.000 2.127 335 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 335 I C 2.474 178.507 176.117 -0.140 0.000 1.075 335 I CA 1.540 62.673 61.300 -0.279 0.000 1.334 335 I CB -0.421 37.343 38.000 -0.394 0.000 1.040 335 I HN 0.386 nan 8.210 nan 0.000 0.405 336 Y N 0.967 121.115 120.300 -0.254 0.000 2.128 336 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 336 Y C 2.750 178.504 175.900 -0.243 0.000 1.154 336 Y CA 1.207 59.180 58.100 -0.211 0.000 1.149 336 Y CB -1.020 37.359 38.460 -0.134 0.000 0.976 336 Y HN 0.131 nan 8.280 nan 0.000 0.505 337 R N -0.793 119.667 120.500 -0.067 0.000 2.081 337 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 337 R C 2.699 178.877 176.300 -0.203 0.000 1.131 337 R CA 1.426 57.440 56.100 -0.143 0.000 0.960 337 R CB -0.526 29.680 30.300 -0.156 0.000 0.856 337 R HN 0.162 nan 8.270 nan 0.000 0.436 338 S N 0.265 115.807 115.700 -0.263 0.000 2.356 338 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 338 S C 2.044 176.359 174.600 -0.475 0.000 1.032 338 S CA 1.319 59.267 58.200 -0.419 0.000 1.005 338 S CB -0.155 62.720 63.200 -0.541 0.000 0.867 338 S HN 0.458 nan 8.310 nan 0.000 0.449 339 A N 1.797 124.399 122.820 -0.362 0.000 1.902 339 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 339 A C 2.203 179.674 177.584 -0.189 0.000 1.181 339 A CA 1.802 53.677 52.037 -0.269 0.000 0.623 339 A CB -0.732 18.171 19.000 -0.161 0.000 0.818 339 A HN 0.650 nan 8.150 nan 0.000 0.443 340 R N -0.693 119.692 120.500 -0.193 0.000 2.073 340 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 340 R C 0.706 176.927 176.300 -0.133 0.000 1.120 340 R CA 1.770 57.769 56.100 -0.167 0.000 0.967 340 R CB -0.186 29.984 30.300 -0.218 0.000 0.862 340 R HN 0.386 nan 8.270 nan 0.000 0.436 341 D N -1.140 119.169 120.400 -0.151 0.000 2.354 341 D HA 0.120 4.760 4.640 -0.000 0.000 0.209 341 D C 0.779 177.025 176.300 -0.089 0.000 1.015 341 D CA 1.022 54.955 54.000 -0.112 0.000 0.867 341 D CB 0.724 41.455 40.800 -0.115 0.000 0.933 341 D HN 0.500 nan 8.370 nan 0.000 0.520 342 G N 0.663 109.380 108.800 -0.138 0.000 2.160 342 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 342 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 342 G C -0.036 174.927 174.900 0.105 0.000 1.022 342 G CA 0.342 45.434 45.100 -0.014 0.000 0.741 342 G HN 0.325 nan 8.290 nan 0.000 0.508 343 V N -0.338 119.549 119.914 -0.046 0.000 2.888 343 V HA 0.589 4.709 4.120 -0.000 0.000 0.309 343 V C 0.764 176.867 176.094 0.015 0.000 1.114 343 V CA -1.046 61.298 62.300 0.074 0.000 0.940 343 V CB 1.910 33.726 31.823 -0.012 0.000 1.021 343 V HN 0.570 nan 8.190 nan 0.000 0.426 344 R N 4.383 124.991 120.500 0.181 0.000 2.585 344 R HA 0.221 4.561 4.340 -0.000 0.000 0.275 344 R C -0.936 175.335 176.300 -0.049 0.000 1.018 344 R CA 0.147 56.312 56.100 0.108 0.000 1.072 344 R CB 0.297 30.639 30.300 0.070 0.000 0.953 344 R HN 0.514 nan 8.270 nan 0.000 0.419 345 I N 7.615 128.117 120.570 -0.113 0.000 2.382 345 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 345 I C -2.215 173.815 176.117 -0.145 0.000 1.002 345 I CA -2.632 58.581 61.300 -0.145 0.000 1.135 345 I CB 1.534 39.418 38.000 -0.194 0.000 1.288 345 I HN 0.605 nan 8.210 nan 0.000 0.448 346 P HA 0.509 nan 4.420 nan 0.000 0.290 346 P C -0.938 176.270 177.300 -0.153 0.000 1.275 346 P CA -0.592 62.431 63.100 -0.127 0.000 0.841 346 P CB 2.010 33.655 31.700 -0.093 0.000 1.042 347 L N 2.916 124.045 121.223 -0.156 0.000 2.358 347 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 347 L C -1.650 175.154 176.870 -0.110 0.000 1.032 347 L CA -2.134 52.608 54.840 -0.163 0.000 0.805 347 L CB 0.775 42.726 42.059 -0.179 0.000 1.253 347 L HN 0.311 nan 8.230 nan 0.000 0.452 348 P HA 0.247 nan 4.420 nan 0.000 0.274 348 P C -0.751 176.466 177.300 -0.138 0.000 1.237 348 P CA -0.452 62.583 63.100 -0.108 0.000 0.793 348 P CB 0.831 32.510 31.700 -0.035 0.000 0.977 349 L N 0.862 121.941 121.223 -0.240 0.000 2.476 349 L HA 0.204 4.544 4.340 -0.000 0.000 0.255 349 L C 1.154 177.997 176.870 -0.045 0.000 1.218 349 L CA -0.388 54.289 54.840 -0.271 0.000 0.819 349 L CB -0.086 41.541 42.059 -0.719 0.000 1.119 349 L HN 0.346 nan 8.230 nan 0.000 0.485 350 D N 0.000 120.401 120.400 0.001 0.000 6.856 350 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 350 D CA 0.000 54.064 54.000 0.106 0.000 0.868 350 D CB 0.000 40.835 40.800 0.058 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683