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 3ljs_1_A DATA FIRST_RESID 12 DATA SEQUENCE KKTILCFGEA LIDXLAQPLV KKGXPRAFLQ CAGGAPANVA VAVARLGGAV DATA SEQUENCE QFVGXLGSDX FGDFLFDSFA EAGVVTDGIV RTSTAKTALA FVALDAHGER DATA SEQUENCE SFSFYRPPAA DLLFRVEHFQ DASFSDALIF HACSNSXTDA DIAEVTFEGX DATA SEQUENCE RRAQAAGAIV SFDLNFRPXL WPNGENPASR LWKGLSLADV VKLSSEELDY DATA SEQUENCE LANTLAADAN AVIQQLWQGR AQLLLVTDAA GPVHWYTRTA GGEVPTXXXX DATA SEQUENCE XXXXXXXGDA FVGGXLYTFA QQFDDAAALI DFCHDPESIV STLRFAAAVG DATA SEQUENCE ALAVXXXXAF TAXPXLSEVL SLIQEQSE 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.619 176.600 0.031 0.000 0.988 12 K CA 0.000 56.306 56.287 0.032 0.000 0.838 12 K CB 0.000 32.516 32.500 0.027 0.000 1.064 13 K N 0.965 121.381 120.400 0.026 0.000 2.511 13 K HA 0.252 4.572 4.320 0.000 0.000 0.209 13 K C -0.314 176.298 176.600 0.020 0.000 1.301 13 K CA 0.344 56.643 56.287 0.020 0.000 0.967 13 K CB 1.146 33.652 32.500 0.011 0.000 1.109 13 K HN 0.332 nan 8.250 nan 0.000 0.561 14 T N 1.941 116.508 114.554 0.021 0.000 2.907 14 T HA 0.326 4.676 4.350 0.000 0.000 0.298 14 T C 0.542 175.255 174.700 0.020 0.000 1.017 14 T CA 0.008 62.117 62.100 0.014 0.000 1.118 14 T CB 1.034 69.902 68.868 0.000 0.000 0.948 14 T HN -0.034 nan 8.240 nan 0.000 0.531 15 I N 3.673 124.249 120.570 0.011 0.000 2.312 15 I HA 0.235 4.406 4.170 0.000 0.000 0.290 15 I C -0.463 175.639 176.117 -0.025 0.000 1.008 15 I CA -0.811 60.497 61.300 0.013 0.000 1.226 15 I CB 1.180 39.186 38.000 0.010 0.000 1.371 15 I HN 0.282 nan 8.210 nan 0.000 0.468 16 L N 8.606 129.802 121.223 -0.045 0.000 2.259 16 L HA 0.415 4.755 4.340 0.000 0.000 0.288 16 L C -0.667 176.053 176.870 -0.249 0.000 1.051 16 L CA -0.325 54.426 54.840 -0.148 0.000 0.824 16 L CB 0.462 42.430 42.059 -0.151 0.000 1.206 16 L HN 0.573 nan 8.230 nan 0.000 0.429 17 C N 5.924 125.104 119.300 -0.200 0.000 2.285 17 C HA 0.505 4.966 4.460 0.000 0.000 0.335 17 C C -0.100 174.655 174.990 -0.391 0.000 1.267 17 C CA -0.638 58.285 59.018 -0.159 0.000 1.762 17 C CB -0.464 27.317 27.740 0.069 0.000 2.365 17 C HN 0.746 nan 8.230 nan 0.000 0.527 18 F N 2.996 122.590 119.950 -0.592 0.000 2.508 18 F HA 0.871 5.398 4.527 0.000 0.000 0.325 18 F C 0.442 176.001 175.800 -0.402 0.000 1.090 18 F CA 0.977 58.592 58.000 -0.642 0.000 0.945 18 F CB 1.381 40.062 39.000 -0.531 0.000 1.156 18 F HN 0.813 nan 8.300 nan 0.000 0.463 19 G N 4.399 112.145 108.800 -1.757 0.000 2.233 19 G HA2 0.033 3.993 3.960 0.000 0.000 0.162 19 G HA3 0.033 3.993 3.960 0.000 0.000 0.162 19 G C -1.287 173.342 174.900 -0.452 0.000 1.327 19 G CA -0.393 44.025 45.100 -1.136 0.000 1.187 19 G HN 0.867 nan 8.290 nan 0.000 0.479 20 E N 0.853 120.986 120.200 -0.111 0.000 2.249 20 E HA 0.619 4.969 4.350 0.000 0.000 0.280 20 E C -0.373 176.330 176.600 0.171 0.000 1.016 20 E CA -0.174 56.255 56.400 0.049 0.000 0.830 20 E CB 1.466 31.155 29.700 -0.018 0.000 1.081 20 E HN 1.361 nan 8.360 nan 0.000 0.395 21 A N 6.006 128.904 122.820 0.130 0.000 2.359 21 A HA 0.606 4.927 4.320 0.000 0.000 0.303 21 A C -0.788 176.790 177.584 -0.011 0.000 1.066 21 A CA -0.807 51.211 52.037 -0.032 0.000 0.730 21 A CB 0.738 19.653 19.000 -0.142 0.000 1.211 21 A HN 0.651 nan 8.150 nan 0.000 0.439 22 L N 0.318 121.514 121.223 -0.046 0.000 2.510 22 L HA 0.745 5.085 4.340 0.000 0.000 0.252 22 L C -1.649 175.174 176.870 -0.079 0.000 1.091 22 L CA -1.146 53.672 54.840 -0.036 0.000 0.888 22 L CB 1.410 43.470 42.059 0.002 0.000 1.507 22 L HN 0.404 nan 8.230 nan 0.000 0.407 23 I N 1.817 122.296 120.570 -0.153 0.000 2.331 23 I HA 0.398 4.568 4.170 0.000 0.000 0.292 23 I C -0.201 175.749 176.117 -0.278 0.000 0.998 23 I CA 0.117 61.274 61.300 -0.239 0.000 1.267 23 I CB 1.018 38.700 38.000 -0.531 0.000 1.386 23 I HN 0.591 nan 8.210 nan 0.000 0.476 27 A N 3.257 125.986 122.820 -0.151 0.000 2.488 27 A HA 0.542 4.862 4.320 0.000 0.000 0.249 27 A C 0.263 177.613 177.584 -0.391 0.000 1.083 27 A CA -0.023 51.657 52.037 -0.596 0.000 0.768 27 A CB 0.299 18.997 19.000 -0.503 0.000 1.017 27 A HN 0.598 nan 8.150 nan 0.000 0.496 28 Q N 1.542 121.084 119.800 -0.428 0.000 2.235 28 Q HA 0.426 4.766 4.340 0.000 0.000 0.256 28 Q C -2.471 173.396 176.000 -0.221 0.000 0.951 28 Q CA -2.090 53.564 55.803 -0.248 0.000 0.890 28 Q CB 0.673 29.298 28.738 -0.189 0.000 1.279 28 Q HN 0.464 nan 8.270 nan 0.000 0.444 29 P HA -0.019 nan 4.420 nan 0.000 0.266 29 P C -0.431 176.803 177.300 -0.110 0.000 1.195 29 P CA -0.475 62.552 63.100 -0.122 0.000 0.768 29 P CB 0.345 31.991 31.700 -0.090 0.000 0.838 30 L N 5.178 126.342 121.223 -0.099 0.000 2.534 30 L HA -0.009 4.331 4.340 0.000 0.000 0.271 30 L C 1.138 177.971 176.870 -0.060 0.000 1.178 30 L CA 0.532 55.325 54.840 -0.079 0.000 0.907 30 L CB 0.293 42.313 42.059 -0.066 0.000 1.164 30 L HN 0.244 nan 8.230 nan 0.000 0.482 31 V N 4.786 124.667 119.914 -0.054 0.000 2.331 31 V HA 0.095 4.215 4.120 0.000 0.000 0.242 31 V C 0.811 176.884 176.094 -0.034 0.000 1.034 31 V CA 1.132 63.407 62.300 -0.042 0.000 1.027 31 V CB -0.117 31.682 31.823 -0.039 0.000 0.667 31 V HN 0.918 nan 8.190 nan 0.000 0.457 32 K N -0.547 119.835 120.400 -0.031 0.000 2.541 32 K HA 0.324 4.644 4.320 0.000 0.000 0.250 32 K C 0.782 177.368 176.600 -0.024 0.000 0.950 32 K CA -0.612 55.660 56.287 -0.025 0.000 0.805 32 K CB 1.773 34.261 32.500 -0.021 0.000 1.166 32 K HN 0.123 nan 8.250 nan 0.000 0.430 33 K N 1.252 121.639 120.400 -0.023 0.000 2.127 33 K HA -0.249 4.072 4.320 0.000 0.000 0.222 33 K C 1.141 177.731 176.600 -0.018 0.000 1.034 33 K CA 2.112 58.387 56.287 -0.021 0.000 0.955 33 K CB -1.057 31.433 32.500 -0.018 0.000 0.786 33 K HN 0.718 nan 8.250 nan 0.000 0.465 37 R N 1.944 122.451 120.500 0.012 0.000 2.640 37 R HA 0.549 4.889 4.340 0.000 0.000 0.270 37 R C -0.393 175.901 176.300 -0.010 0.000 1.024 37 R CA 0.633 56.710 56.100 -0.038 0.000 1.085 37 R CB 0.018 30.288 30.300 -0.049 0.000 0.963 37 R HN 0.622 nan 8.270 nan 0.000 0.426 38 A N 4.031 126.778 122.820 -0.123 0.000 2.340 38 A HA 0.706 5.026 4.320 0.000 0.000 0.331 38 A C -1.299 176.145 177.584 -0.233 0.000 1.140 38 A CA -0.667 51.338 52.037 -0.053 0.000 0.801 38 A CB 0.672 19.645 19.000 -0.046 0.000 1.234 38 A HN 0.637 nan 8.150 nan 0.000 0.469 39 F N 0.868 120.815 119.950 -0.004 0.000 2.529 39 F HA 0.492 5.020 4.527 0.000 0.000 0.320 39 F C -0.186 175.588 175.800 -0.044 0.000 1.118 39 F CA -0.378 57.619 58.000 -0.005 0.000 0.915 39 F CB 2.022 41.058 39.000 0.060 0.000 1.161 39 F HN 0.344 nan 8.300 nan 0.000 0.445 40 L N 3.234 124.498 121.223 0.068 0.000 2.289 40 L HA 0.403 4.744 4.340 0.000 0.000 0.285 40 L C -0.090 176.752 176.870 -0.047 0.000 1.049 40 L CA -0.735 54.102 54.840 -0.004 0.000 0.804 40 L CB 1.562 43.601 42.059 -0.034 0.000 1.195 40 L HN 0.617 nan 8.230 nan 0.000 0.428 41 Q N 3.102 122.840 119.800 -0.102 0.000 2.288 41 Q HA 0.334 4.675 4.340 0.000 0.000 0.258 41 Q C -1.486 174.424 176.000 -0.149 0.000 0.957 41 Q CA -0.323 55.361 55.803 -0.199 0.000 0.919 41 Q CB 1.139 29.686 28.738 -0.318 0.000 1.185 41 Q HN 0.685 nan 8.270 nan 0.000 0.408 42 C N 3.447 122.698 119.300 -0.081 0.000 2.535 42 C HA 0.672 5.132 4.460 0.000 0.000 0.319 42 C C 0.008 175.059 174.990 0.102 0.000 1.171 42 C CA -0.984 58.063 59.018 0.048 0.000 1.394 42 C CB 1.004 28.742 27.740 -0.003 0.000 1.990 42 C HN 0.995 nan 8.230 nan 0.000 0.466 43 A N 2.432 125.370 122.820 0.196 0.000 2.546 43 A HA 0.583 4.903 4.320 0.000 0.000 0.243 43 A C 0.665 178.201 177.584 -0.081 0.000 1.063 43 A CA 0.936 52.975 52.037 0.003 0.000 0.757 43 A CB -0.144 18.695 19.000 -0.267 0.000 0.991 43 A HN 1.363 nan 8.150 nan 0.000 0.503 44 G N -0.144 108.595 108.800 -0.101 0.000 2.975 44 G HA2 0.838 4.799 3.960 0.000 0.000 0.291 44 G HA3 0.838 4.799 3.960 0.000 0.000 0.291 44 G C -0.046 174.810 174.900 -0.072 0.000 1.334 44 G CA -0.174 44.885 45.100 -0.070 0.000 0.843 44 G HN 2.345 nan 8.290 nan 0.000 0.548 45 G N -2.070 106.722 108.800 -0.013 0.000 3.069 45 G HA2 0.434 4.394 3.960 0.000 0.000 0.686 45 G HA3 0.434 4.394 3.960 0.000 0.000 0.686 45 G C 0.709 175.630 174.900 0.035 0.000 1.161 45 G CA 0.534 45.641 45.100 0.010 0.000 0.804 45 G HN 1.850 nan 8.290 nan 0.000 0.608 46 A N 3.938 126.792 122.820 0.057 0.000 1.834 46 A HA 0.115 4.435 4.320 0.000 0.000 0.216 46 A C 0.980 178.641 177.584 0.129 0.000 1.203 46 A CA 2.713 54.799 52.037 0.081 0.000 0.621 46 A CB -1.044 18.001 19.000 0.076 0.000 0.841 46 A HN 0.763 nan 8.150 nan 0.000 0.446 47 P HA -0.068 nan 4.420 nan 0.000 0.221 47 P C 1.479 178.957 177.300 0.295 0.000 1.150 47 P CA 1.750 65.000 63.100 0.250 0.000 0.800 47 P CB -0.132 31.677 31.700 0.182 0.000 0.787 48 A N 0.875 123.834 122.820 0.232 0.000 1.877 48 A HA -0.197 4.123 4.320 0.000 0.000 0.216 48 A C 2.220 179.845 177.584 0.068 0.000 1.186 48 A CA 1.723 53.789 52.037 0.048 0.000 0.620 48 A CB -1.371 17.518 19.000 -0.184 0.000 0.822 48 A HN 0.120 nan 8.150 nan 0.000 0.443 49 N N 0.088 118.804 118.700 0.025 0.000 2.188 49 N HA -0.103 4.638 4.740 0.000 0.000 0.184 49 N C 1.670 177.189 175.510 0.015 0.000 1.018 49 N CA 1.472 54.519 53.050 -0.004 0.000 0.858 49 N CB -0.480 38.002 38.487 -0.008 0.000 0.989 49 N HN 0.259 nan 8.380 nan 0.000 0.426 50 V N 1.516 121.460 119.914 0.049 0.000 2.427 50 V HA -0.155 3.965 4.120 0.000 0.000 0.248 50 V C 2.388 178.488 176.094 0.010 0.000 1.051 50 V CA 1.641 63.948 62.300 0.011 0.000 1.048 50 V CB -0.847 30.984 31.823 0.014 0.000 0.666 50 V HN 0.271 nan 8.190 nan 0.000 0.456 51 A N -0.222 122.647 122.820 0.082 0.000 1.902 51 A HA -0.166 4.155 4.320 0.000 0.000 0.217 51 A C 2.384 179.996 177.584 0.048 0.000 1.181 51 A CA 2.109 54.193 52.037 0.079 0.000 0.623 51 A CB -0.666 18.427 19.000 0.155 0.000 0.818 51 A HN 0.337 nan 8.150 nan 0.000 0.443 52 V N -0.215 119.736 119.914 0.063 0.000 2.358 52 V HA -0.226 3.894 4.120 0.000 0.000 0.246 52 V C 3.039 179.103 176.094 -0.049 0.000 1.047 52 V CA 1.870 64.176 62.300 0.011 0.000 1.035 52 V CB -1.179 30.622 31.823 -0.038 0.000 0.658 52 V HN 0.622 nan 8.190 nan 0.000 0.452 53 A N -0.228 122.554 122.820 -0.063 0.000 1.902 53 A HA -0.154 4.166 4.320 0.000 0.000 0.217 53 A C 2.394 179.895 177.584 -0.137 0.000 1.181 53 A CA 2.026 53.999 52.037 -0.107 0.000 0.623 53 A CB -0.680 18.258 19.000 -0.103 0.000 0.818 53 A HN 0.327 nan 8.150 nan 0.000 0.443 54 V N -0.106 119.748 119.914 -0.100 0.000 2.343 54 V HA -0.258 3.862 4.120 0.000 0.000 0.247 54 V C 3.055 179.094 176.094 -0.091 0.000 1.051 54 V CA 1.961 64.209 62.300 -0.087 0.000 1.036 54 V CB -1.215 30.596 31.823 -0.021 0.000 0.654 54 V HN 0.622 nan 8.190 nan 0.000 0.451 55 A N -0.079 122.704 122.820 -0.061 0.000 1.902 55 A HA -0.228 4.093 4.320 0.000 0.000 0.217 55 A C 2.353 179.885 177.584 -0.087 0.000 1.181 55 A CA 1.793 53.800 52.037 -0.051 0.000 0.623 55 A CB -0.504 18.479 19.000 -0.029 0.000 0.818 55 A HN 0.509 nan 8.150 nan 0.000 0.443 56 R N -0.651 119.779 120.500 -0.117 0.000 2.152 56 R HA 0.029 4.370 4.340 0.000 0.000 0.232 56 R C 1.673 177.857 176.300 -0.194 0.000 1.117 56 R CA 1.097 57.115 56.100 -0.137 0.000 0.981 56 R CB -0.366 29.848 30.300 -0.144 0.000 0.870 56 R HN 0.505 nan 8.270 nan 0.000 0.451 57 L N -1.086 119.952 121.223 -0.308 0.000 2.418 57 L HA 0.114 4.454 4.340 0.000 0.000 0.218 57 L C 1.239 177.848 176.870 -0.435 0.000 1.125 57 L CA 0.698 55.207 54.840 -0.551 0.000 0.835 57 L CB 0.180 41.581 42.059 -1.096 0.000 0.953 57 L HN 0.491 nan 8.230 nan 0.000 0.454 58 G N -0.527 108.164 108.800 -0.181 0.000 2.168 58 G HA2 -0.174 3.786 3.960 0.000 0.000 0.197 58 G HA3 -0.174 3.786 3.960 0.000 0.000 0.197 58 G C 0.461 175.453 174.900 0.153 0.000 0.997 58 G CA -0.350 44.758 45.100 0.014 0.000 0.658 58 G HN 0.472 nan 8.290 nan 0.000 0.513 59 G N -0.112 108.801 108.800 0.188 0.000 2.537 59 G HA2 0.707 4.667 3.960 0.000 0.000 0.273 59 G HA3 0.707 4.667 3.960 0.000 0.000 0.273 59 G C 0.401 175.356 174.900 0.093 0.000 1.189 59 G CA 0.471 45.712 45.100 0.235 0.000 0.881 59 G HN 1.518 nan 8.290 nan 0.000 0.535 60 A N 0.108 122.966 122.820 0.063 0.000 2.310 60 A HA 0.559 4.879 4.320 0.000 0.000 0.300 60 A C -0.258 177.335 177.584 0.016 0.000 1.269 60 A CA -0.411 51.643 52.037 0.028 0.000 0.909 60 A CB 0.599 19.611 19.000 0.020 0.000 1.144 60 A HN 1.491 nan 8.150 nan 0.000 0.540 61 V N 3.128 123.041 119.914 -0.001 0.000 2.971 61 V HA 0.684 4.805 4.120 0.000 0.000 0.309 61 V C -0.924 175.143 176.094 -0.045 0.000 1.130 61 V CA -0.516 61.773 62.300 -0.018 0.000 0.964 61 V CB 2.028 33.845 31.823 -0.009 0.000 1.029 61 V HN 1.045 nan 8.190 nan 0.000 0.427 62 Q N 4.356 124.116 119.800 -0.067 0.000 2.356 62 Q HA 0.513 4.854 4.340 0.000 0.000 0.270 62 Q C -2.191 173.726 176.000 -0.138 0.000 1.058 62 Q CA -0.675 55.067 55.803 -0.103 0.000 0.802 62 Q CB 2.211 30.894 28.738 -0.092 0.000 1.303 62 Q HN 0.772 nan 8.270 nan 0.000 0.444 63 F N 4.210 123.933 119.950 -0.378 0.000 2.415 63 F HA 0.546 5.073 4.527 0.000 0.000 0.348 63 F C -1.449 174.157 175.800 -0.323 0.000 1.119 63 F CA -0.541 57.178 58.000 -0.469 0.000 1.069 63 F CB 1.250 39.636 39.000 -1.024 0.000 1.124 63 F HN 0.316 nan 8.300 nan 0.000 0.472 64 V N 6.214 125.528 119.914 -1.000 0.000 2.409 64 V HA 0.903 5.023 4.120 0.000 0.000 0.291 64 V C 0.113 175.599 176.094 -1.014 0.000 1.020 64 V CA -0.022 61.918 62.300 -0.599 0.000 0.848 64 V CB 0.687 32.426 31.823 -0.140 0.000 0.990 64 V HN 1.105 nan 8.190 nan 0.000 0.430 68 G N 0.080 108.953 108.800 0.122 0.000 2.636 68 G HA2 0.315 4.275 3.960 0.000 0.000 0.246 68 G HA3 0.315 4.275 3.960 0.000 0.000 0.246 68 G C 0.527 175.470 174.900 0.072 0.000 1.216 68 G CA -0.163 44.992 45.100 0.092 0.000 0.854 68 G HN 0.610 nan 8.290 nan 0.000 0.572 69 S N 0.046 115.769 115.700 0.040 0.000 2.671 69 S HA 0.067 4.538 4.470 0.000 0.000 0.220 69 S C 0.526 175.126 174.600 0.000 0.000 0.951 69 S CA 0.144 58.350 58.200 0.010 0.000 0.932 69 S CB -0.310 62.887 63.200 -0.005 0.000 0.777 69 S HN 0.806 nan 8.310 nan 0.000 0.508 73 G N 0.589 109.537 108.800 0.246 0.000 2.408 73 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 73 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 73 G C 1.223 176.236 174.900 0.189 0.000 1.150 73 G CA 1.448 46.664 45.100 0.194 0.000 0.776 73 G HN 0.264 nan 8.290 nan 0.000 0.542 74 D N 0.111 120.596 120.400 0.142 0.000 2.144 74 D HA -0.100 4.541 4.640 0.000 0.000 0.199 74 D C 1.950 178.364 176.300 0.190 0.000 0.984 74 D CA 0.487 54.563 54.000 0.127 0.000 0.834 74 D CB -0.315 40.518 40.800 0.054 0.000 0.955 74 D HN 0.313 nan 8.370 nan 0.000 0.465 75 F N 1.547 121.531 119.950 0.057 0.000 2.102 75 F HA -0.103 4.424 4.527 0.001 0.000 0.298 75 F C 2.112 177.898 175.800 -0.023 0.000 1.105 75 F CA 1.058 59.076 58.000 0.030 0.000 1.239 75 F CB -0.391 38.641 39.000 0.053 0.000 0.991 75 F HN -0.140 nan 8.300 nan 0.000 0.474 76 L N -1.136 120.013 121.223 -0.122 0.000 2.046 76 L HA -0.203 4.137 4.340 0.000 0.000 0.208 76 L C 2.464 179.114 176.870 -0.367 0.000 1.077 76 L CA 1.503 56.093 54.840 -0.416 0.000 0.747 76 L CB -0.910 41.025 42.059 -0.207 0.000 0.896 76 L HN 0.209 nan 8.230 nan 0.000 0.432 77 F N 1.301 121.185 119.950 -0.110 0.000 2.095 77 F HA -0.281 4.246 4.527 0.001 0.000 0.298 77 F C 2.256 178.047 175.800 -0.016 0.000 1.104 77 F CA 1.862 59.901 58.000 0.064 0.000 1.232 77 F CB -0.121 38.927 39.000 0.081 0.000 0.987 77 F HN 0.127 nan 8.300 nan 0.000 0.475 78 D N -0.426 120.052 120.400 0.130 0.000 2.144 78 D HA -0.137 4.503 4.640 0.000 0.000 0.199 78 D C 2.460 178.644 176.300 -0.193 0.000 0.984 78 D CA 1.446 55.455 54.000 0.015 0.000 0.834 78 D CB -0.413 40.402 40.800 0.025 0.000 0.955 78 D HN 0.249 nan 8.370 nan 0.000 0.465 79 S N 0.260 115.700 115.700 -0.434 0.000 2.368 79 S HA -0.113 4.357 4.470 0.000 0.000 0.225 79 S C 1.737 176.118 174.600 -0.365 0.000 1.030 79 S CA 0.582 58.468 58.200 -0.524 0.000 0.999 79 S CB -0.262 62.426 63.200 -0.852 0.000 0.844 79 S HN 0.155 nan 8.310 nan 0.000 0.459 80 F N 2.017 121.771 119.950 -0.328 0.000 2.075 80 F HA -0.029 4.498 4.527 0.000 0.000 0.297 80 F C 2.636 178.278 175.800 -0.265 0.000 1.113 80 F CA 0.457 58.272 58.000 -0.309 0.000 1.218 80 F CB -1.323 37.453 39.000 -0.374 0.000 0.984 80 F HN 0.167 nan 8.300 nan 0.000 0.472 81 A N -0.064 122.696 122.820 -0.100 0.000 1.883 81 A HA -0.244 4.076 4.320 0.000 0.000 0.217 81 A C 2.133 179.683 177.584 -0.056 0.000 1.186 81 A CA 2.053 54.028 52.037 -0.103 0.000 0.624 81 A CB -0.961 17.986 19.000 -0.089 0.000 0.822 81 A HN 0.465 nan 8.150 nan 0.000 0.444 82 E N -0.501 119.659 120.200 -0.067 0.000 2.153 82 E HA -0.078 4.272 4.350 0.000 0.000 0.194 82 E C 2.110 178.676 176.600 -0.056 0.000 0.988 82 E CA 0.901 57.267 56.400 -0.057 0.000 0.811 82 E CB -0.249 29.408 29.700 -0.072 0.000 0.746 82 E HN 0.636 nan 8.360 nan 0.000 0.466 83 A N 0.001 122.783 122.820 -0.065 0.000 2.119 83 A HA 0.168 4.488 4.320 0.000 0.000 0.216 83 A C 1.821 179.383 177.584 -0.037 0.000 1.152 83 A CA 1.063 53.067 52.037 -0.055 0.000 0.708 83 A CB -0.164 18.802 19.000 -0.056 0.000 0.805 83 A HN 0.361 nan 8.150 nan 0.000 0.460 84 G N -2.019 106.763 108.800 -0.030 0.000 2.163 84 G HA2 -0.153 3.807 3.960 0.000 0.000 0.213 84 G HA3 -0.153 3.807 3.960 0.000 0.000 0.213 84 G C 0.086 174.970 174.900 -0.027 0.000 0.991 84 G CA -0.045 45.039 45.100 -0.025 0.000 0.653 84 G HN 0.736 nan 8.290 nan 0.000 0.518 85 V N 1.497 121.397 119.914 -0.024 0.000 2.555 85 V HA 0.397 4.518 4.120 0.000 0.000 0.286 85 V C 1.347 177.384 176.094 -0.095 0.000 1.044 85 V CA -0.498 61.772 62.300 -0.050 0.000 1.026 85 V CB 1.646 33.448 31.823 -0.036 0.000 0.981 85 V HN 0.259 nan 8.190 nan 0.000 0.480 86 V N 5.187 125.047 119.914 -0.091 0.000 2.572 86 V HA 0.104 4.224 4.120 0.000 0.000 0.291 86 V C 1.373 177.386 176.094 -0.135 0.000 1.039 86 V CA 0.836 63.085 62.300 -0.085 0.000 1.055 86 V CB 1.150 32.943 31.823 -0.051 0.000 0.969 86 V HN 1.131 nan 8.190 nan 0.000 0.482 87 T N -1.166 113.308 114.554 -0.132 0.000 3.054 87 T HA 0.029 4.379 4.350 0.000 0.000 0.255 87 T C 0.919 175.632 174.700 0.023 0.000 1.035 87 T CA 0.355 62.360 62.100 -0.159 0.000 0.941 87 T CB -0.249 68.352 68.868 -0.446 0.000 1.026 87 T HN 0.742 nan 8.240 nan 0.000 0.533 88 D N 1.605 122.033 120.400 0.047 0.000 2.392 88 D HA 0.096 4.736 4.640 0.000 0.000 0.228 88 D C 1.787 178.147 176.300 0.100 0.000 1.003 88 D CA 0.553 54.611 54.000 0.097 0.000 0.917 88 D CB -0.590 40.256 40.800 0.077 0.000 0.890 88 D HN 0.510 nan 8.370 nan 0.000 0.532 89 G N -0.200 108.644 108.800 0.074 0.000 3.088 89 G HA2 0.188 4.148 3.960 0.000 0.000 0.217 89 G HA3 0.188 4.148 3.960 0.000 0.000 0.217 89 G C 0.444 175.438 174.900 0.157 0.000 1.159 89 G CA -0.421 44.740 45.100 0.103 0.000 0.760 89 G HN 0.249 nan 8.290 nan 0.000 0.550 90 I N 1.814 122.482 120.570 0.164 0.000 2.474 90 I HA 0.308 4.478 4.170 0.000 0.000 0.287 90 I C 0.278 176.528 176.117 0.220 0.000 1.048 90 I CA -0.726 60.714 61.300 0.234 0.000 1.383 90 I CB 1.674 39.862 38.000 0.313 0.000 1.412 90 I HN -0.087 nan 8.210 nan 0.000 0.531 91 V N 4.209 124.232 119.914 0.181 0.000 2.960 91 V HA 0.729 4.849 4.120 0.000 0.000 0.315 91 V C -0.441 175.672 176.094 0.032 0.000 1.087 91 V CA -0.953 61.364 62.300 0.029 0.000 0.982 91 V CB 2.045 33.723 31.823 -0.241 0.000 1.039 91 V HN 0.632 nan 8.190 nan 0.000 0.437 92 R N 0.672 121.161 120.500 -0.019 0.000 2.854 92 R HA 0.850 5.191 4.340 0.000 0.000 0.271 92 R C -0.665 175.618 176.300 -0.028 0.000 0.996 92 R CA -0.526 55.576 56.100 0.003 0.000 0.961 92 R CB 1.753 32.056 30.300 0.005 0.000 1.182 92 R HN 0.987 nan 8.270 nan 0.000 0.479 93 T N -1.322 113.232 114.554 0.000 0.000 2.923 93 T HA 0.308 4.658 4.350 0.000 0.000 0.311 93 T C -0.138 174.572 174.700 0.017 0.000 1.183 93 T CA -0.362 61.739 62.100 0.002 0.000 1.020 93 T CB 1.304 70.175 68.868 0.004 0.000 1.165 93 T HN 0.407 nan 8.240 nan 0.000 0.482 94 S N 1.500 117.208 115.700 0.015 0.000 2.539 94 S HA 0.099 4.569 4.470 0.000 0.000 0.221 94 S C 1.838 176.452 174.600 0.023 0.000 0.987 94 S CA 0.032 58.243 58.200 0.017 0.000 0.929 94 S CB 0.215 63.421 63.200 0.009 0.000 0.832 94 S HN 0.832 nan 8.310 nan 0.000 0.492 95 T N 2.372 116.942 114.554 0.026 0.000 2.915 95 T HA 0.238 4.588 4.350 0.000 0.000 0.269 95 T C 0.690 175.412 174.700 0.038 0.000 1.071 95 T CA 1.092 63.209 62.100 0.029 0.000 1.132 95 T CB -0.013 68.872 68.868 0.029 0.000 0.878 95 T HN 0.457 nan 8.240 nan 0.000 0.479 96 A N 0.282 123.129 122.820 0.045 0.000 2.587 96 A HA 0.652 4.972 4.320 0.000 0.000 0.293 96 A C -0.982 176.644 177.584 0.070 0.000 1.087 96 A CA -1.000 51.072 52.037 0.057 0.000 0.692 96 A CB 1.350 20.384 19.000 0.058 0.000 1.291 96 A HN -0.066 nan 8.150 nan 0.000 0.407 97 K N 0.717 121.169 120.400 0.086 0.000 2.098 97 K HA 0.452 4.773 4.320 0.000 0.000 0.257 97 K C -0.066 176.605 176.600 0.118 0.000 0.999 97 K CA -0.172 56.180 56.287 0.109 0.000 0.924 97 K CB 0.796 33.370 32.500 0.124 0.000 1.028 97 K HN 0.726 nan 8.250 nan 0.000 0.466 98 T N 1.660 116.301 114.554 0.146 0.000 2.902 98 T HA 0.140 4.490 4.350 0.000 0.000 0.301 98 T C 0.337 175.084 174.700 0.078 0.000 1.012 98 T CA -0.180 61.996 62.100 0.127 0.000 1.151 98 T CB 0.494 69.472 68.868 0.183 0.000 0.946 98 T HN 0.564 nan 8.240 nan 0.000 0.542 99 A N 4.032 126.890 122.820 0.062 0.000 2.483 99 A HA 0.502 4.823 4.320 0.000 0.000 0.238 99 A C -0.033 177.538 177.584 -0.021 0.000 1.070 99 A CA -0.210 51.868 52.037 0.068 0.000 0.770 99 A CB -0.004 19.047 19.000 0.085 0.000 1.008 99 A HN 0.825 nan 8.150 nan 0.000 0.497 100 L N 0.862 122.095 121.223 0.017 0.000 2.365 100 L HA 0.653 4.994 4.340 0.000 0.000 0.273 100 L C 0.166 177.001 176.870 -0.057 0.000 1.000 100 L CA -0.569 54.157 54.840 -0.191 0.000 0.819 100 L CB 2.159 44.014 42.059 -0.340 0.000 1.284 100 L HN 0.758 nan 8.230 nan 0.000 0.418 101 A N 3.193 125.858 122.820 -0.258 0.000 2.431 101 A HA 0.655 4.975 4.320 0.000 0.000 0.318 101 A C -1.058 176.291 177.584 -0.392 0.000 1.330 101 A CA -0.302 51.567 52.037 -0.279 0.000 0.804 101 A CB 0.022 18.993 19.000 -0.049 0.000 1.135 101 A HN 0.481 nan 8.150 nan 0.000 0.483 102 F N 1.801 121.614 119.950 -0.229 0.000 2.424 102 F HA 0.423 4.950 4.527 0.001 0.000 0.356 102 F C 0.522 176.224 175.800 -0.163 0.000 1.110 102 F CA -0.024 57.899 58.000 -0.127 0.000 1.161 102 F CB 1.869 40.823 39.000 -0.076 0.000 1.115 102 F HN 0.304 nan 8.300 nan 0.000 0.507 103 V N 4.621 124.538 119.914 0.004 0.000 2.380 103 V HA 0.885 5.005 4.120 0.000 0.000 0.286 103 V C -0.864 175.139 176.094 -0.152 0.000 1.015 103 V CA -0.237 61.903 62.300 -0.266 0.000 0.834 103 V CB 0.701 32.340 31.823 -0.306 0.000 1.009 103 V HN 0.856 nan 8.190 nan 0.000 0.428 104 A N 6.411 129.125 122.820 -0.178 0.000 2.430 104 A HA 0.794 5.115 4.320 0.000 0.000 0.300 104 A C -0.687 176.789 177.584 -0.181 0.000 1.124 104 A CA -0.794 51.168 52.037 -0.125 0.000 0.766 104 A CB 1.866 20.857 19.000 -0.015 0.000 1.328 104 A HN 0.838 nan 8.150 nan 0.000 0.424 105 L N 2.640 123.773 121.223 -0.150 0.000 2.423 105 L HA 0.207 4.547 4.340 0.000 0.000 0.249 105 L C -0.813 175.991 176.870 -0.111 0.000 1.276 105 L CA 0.375 55.137 54.840 -0.130 0.000 1.199 105 L CB -1.313 40.681 42.059 -0.109 0.000 1.407 105 L HN 0.559 nan 8.230 nan 0.000 0.410 106 D N 3.522 123.855 120.400 -0.111 0.000 2.264 106 D HA 0.411 5.052 4.640 0.000 0.000 0.250 106 D C 0.529 176.767 176.300 -0.103 0.000 1.113 106 D CA 0.200 54.142 54.000 -0.097 0.000 0.871 106 D CB 1.744 42.499 40.800 -0.075 0.000 1.167 106 D HN 0.549 nan 8.370 nan 0.000 0.447 107 A N 3.630 126.352 122.820 -0.163 0.000 2.277 107 A HA -0.218 4.102 4.320 0.000 0.000 0.627 107 A C 0.551 177.999 177.584 -0.227 0.000 0.242 107 A CA 0.173 52.026 52.037 -0.308 0.000 0.209 107 A CB -1.267 17.603 19.000 -0.216 0.000 3.637 107 A HN 0.895 nan 8.150 nan 0.000 0.501 108 H N 0.254 119.315 119.070 -0.015 0.000 2.484 108 H HA -0.201 4.355 4.556 0.000 0.000 0.321 108 H C 1.975 177.293 175.328 -0.015 0.000 1.065 108 H CA 2.306 58.346 56.048 -0.013 0.000 1.118 108 H CB -1.683 28.075 29.762 -0.007 0.000 1.511 108 H HN 2.688 nan 8.280 nan 0.000 0.403 109 G N -0.233 108.582 108.800 0.025 0.000 2.189 109 G HA2 -0.336 3.624 3.960 0.000 0.000 0.267 109 G HA3 -0.336 3.624 3.960 0.000 0.000 0.267 109 G C 0.167 175.070 174.900 0.004 0.000 0.975 109 G CA 0.701 45.806 45.100 0.009 0.000 0.644 109 G HN 0.621 nan 8.290 nan 0.000 0.537 110 E N 0.840 121.050 120.200 0.015 0.000 2.283 110 E HA 0.336 4.687 4.350 0.000 0.000 0.278 110 E C 0.850 177.428 176.600 -0.038 0.000 1.027 110 E CA -0.742 55.664 56.400 0.012 0.000 0.843 110 E CB 0.670 30.398 29.700 0.047 0.000 1.062 110 E HN 0.565 nan 8.360 nan 0.000 0.401 111 R N 1.787 122.251 120.500 -0.059 0.000 2.316 111 R HA 0.224 4.564 4.340 0.000 0.000 0.314 111 R C -0.219 175.929 176.300 -0.252 0.000 1.069 111 R CA -0.163 55.832 56.100 -0.176 0.000 0.959 111 R CB 1.069 31.250 30.300 -0.197 0.000 0.987 111 R HN 0.304 nan 8.270 nan 0.000 0.446 112 S N 2.860 118.373 115.700 -0.310 0.000 2.738 112 S HA 0.702 5.172 4.470 0.000 0.000 0.284 112 S C -1.045 173.209 174.600 -0.576 0.000 1.146 112 S CA -0.615 57.443 58.200 -0.236 0.000 0.997 112 S CB 0.563 63.711 63.200 -0.086 0.000 1.081 112 S HN 0.507 nan 8.310 nan 0.000 0.553 113 F N 0.173 120.119 119.950 -0.006 0.000 2.613 113 F HA 0.582 5.109 4.527 0.000 0.000 0.310 113 F C -0.092 175.658 175.800 -0.083 0.000 1.085 113 F CA -0.619 57.326 58.000 -0.091 0.000 0.945 113 F CB 2.241 41.202 39.000 -0.064 0.000 1.298 113 F HN 0.459 nan 8.300 nan 0.000 0.455 114 S N 2.261 117.965 115.700 0.006 0.000 2.680 114 S HA 0.597 5.067 4.470 0.000 0.000 0.262 114 S C -1.620 172.992 174.600 0.020 0.000 1.138 114 S CA -0.378 57.852 58.200 0.050 0.000 1.072 114 S CB -0.006 63.234 63.200 0.067 0.000 1.097 114 S HN 0.402 nan 8.310 nan 0.000 0.468 115 F N 3.342 123.383 119.950 0.152 0.000 2.404 115 F HA 0.443 4.970 4.527 0.000 0.000 0.339 115 F C -0.047 175.764 175.800 0.018 0.000 1.105 115 F CA -0.560 57.526 58.000 0.144 0.000 1.087 115 F CB 0.923 39.957 39.000 0.057 0.000 1.143 115 F HN 0.535 nan 8.300 nan 0.000 0.491 116 Y N 3.252 123.701 120.300 0.248 0.000 2.907 116 Y HA 0.461 5.011 4.550 0.000 0.000 0.332 116 Y C 0.093 176.071 175.900 0.130 0.000 1.211 116 Y CA -0.423 57.773 58.100 0.159 0.000 1.387 116 Y CB 0.400 38.943 38.460 0.138 0.000 1.396 116 Y HN 0.465 nan 8.280 nan 0.000 0.519 117 R N 2.890 123.481 120.500 0.151 0.000 3.170 117 R HA 0.222 4.562 4.340 0.000 0.000 0.257 117 R C -3.391 172.914 176.300 0.008 0.000 1.139 117 R CA -1.148 55.000 56.100 0.081 0.000 1.158 117 R CB 1.361 31.711 30.300 0.083 0.000 1.269 117 R HN 0.240 nan 8.270 nan 0.000 0.459 118 P HA 0.422 nan 4.420 nan 0.000 0.278 118 P C -2.458 174.855 177.300 0.022 0.000 1.258 118 P CA -1.045 62.056 63.100 0.000 0.000 0.811 118 P CB 0.716 32.401 31.700 -0.024 0.000 1.063 119 P HA 0.558 nan 4.420 nan 0.000 0.277 119 P C -1.259 176.078 177.300 0.062 0.000 1.271 119 P CA -0.438 62.687 63.100 0.042 0.000 0.795 119 P CB 0.864 32.592 31.700 0.047 0.000 1.101 120 A N -1.018 121.834 122.820 0.053 0.000 2.590 120 A HA 0.534 4.854 4.320 0.000 0.000 0.294 120 A C 0.586 178.206 177.584 0.060 0.000 1.046 120 A CA -0.078 51.998 52.037 0.065 0.000 0.684 120 A CB 0.525 19.560 19.000 0.058 0.000 1.279 120 A HN 0.452 nan 8.150 nan 0.000 0.415 121 A N 0.791 123.654 122.820 0.072 0.000 1.908 121 A HA -0.099 4.221 4.320 0.000 0.000 0.218 121 A C 1.477 179.108 177.584 0.079 0.000 1.181 121 A CA 2.625 54.706 52.037 0.074 0.000 0.627 121 A CB -0.996 18.055 19.000 0.086 0.000 0.818 121 A HN 1.343 nan 8.150 nan 0.000 0.445 122 D N -0.934 119.510 120.400 0.075 0.000 2.263 122 D HA -0.127 4.514 4.640 0.000 0.000 0.208 122 D C 1.343 177.671 176.300 0.047 0.000 0.971 122 D CA 0.804 54.842 54.000 0.063 0.000 0.867 122 D CB -0.218 40.603 40.800 0.034 0.000 0.929 122 D HN 0.235 nan 8.370 nan 0.000 0.492 123 L N -0.019 121.227 121.223 0.039 0.000 2.395 123 L HA 0.170 4.510 4.340 0.000 0.000 0.218 123 L C 1.698 178.613 176.870 0.076 0.000 1.130 123 L CA 0.975 55.833 54.840 0.030 0.000 0.826 123 L CB -0.446 41.615 42.059 0.003 0.000 0.941 123 L HN 0.291 nan 8.230 nan 0.000 0.451 124 L N -2.131 119.149 121.223 0.095 0.000 2.628 124 L HA 0.075 4.416 4.340 0.000 0.000 0.229 124 L C 0.451 177.412 176.870 0.151 0.000 1.137 124 L CA -0.373 54.528 54.840 0.101 0.000 0.909 124 L CB -0.330 41.769 42.059 0.066 0.000 1.137 124 L HN 0.015 nan 8.230 nan 0.000 0.470 125 F N 2.045 122.025 119.950 0.050 0.000 2.538 125 F HA 0.194 4.721 4.527 0.001 0.000 0.371 125 F C 0.774 176.677 175.800 0.171 0.000 1.087 125 F CA 0.003 58.062 58.000 0.097 0.000 1.250 125 F CB 0.285 39.328 39.000 0.072 0.000 1.110 125 F HN -0.044 nan 8.300 nan 0.000 0.570 126 R N 4.036 124.572 120.500 0.059 0.000 2.873 126 R HA 0.342 4.682 4.340 0.000 0.000 0.264 126 R C 0.883 177.032 176.300 -0.252 0.000 1.026 126 R CA -0.770 55.288 56.100 -0.070 0.000 1.002 126 R CB 1.237 31.426 30.300 -0.185 0.000 1.174 126 R HN 0.600 nan 8.270 nan 0.000 0.488 127 V N 1.851 121.721 119.914 -0.073 0.000 2.324 127 V HA -0.267 3.853 4.120 0.000 0.000 0.250 127 V C 2.183 178.270 176.094 -0.011 0.000 1.060 127 V CA 2.390 64.727 62.300 0.061 0.000 1.042 127 V CB -0.516 31.374 31.823 0.113 0.000 0.650 127 V HN 0.777 nan 8.190 nan 0.000 0.450 128 E N -0.584 119.491 120.200 -0.208 0.000 2.409 128 E HA -0.253 4.097 4.350 0.000 0.000 0.198 128 E C 1.641 178.073 176.600 -0.279 0.000 1.024 128 E CA 1.239 57.509 56.400 -0.216 0.000 0.861 128 E CB -0.450 29.083 29.700 -0.279 0.000 0.788 128 E HN 0.712 nan 8.360 nan 0.000 0.521 129 H N -0.183 118.681 119.070 -0.343 0.000 2.547 129 H HA 0.122 4.679 4.556 0.000 0.000 0.272 129 H C 0.055 175.316 175.328 -0.112 0.000 0.989 129 H CA 0.150 55.901 56.048 -0.495 0.000 1.214 129 H CB -0.264 28.681 29.762 -1.362 0.000 1.389 129 H HN 0.088 nan 8.280 nan 0.000 0.577 130 F N 1.805 121.908 119.950 0.255 0.000 2.459 130 F HA 0.163 4.690 4.527 0.000 0.000 0.346 130 F C 0.772 176.747 175.800 0.291 0.000 1.128 130 F CA -0.083 58.171 58.000 0.424 0.000 1.268 130 F CB 0.686 40.010 39.000 0.539 0.000 1.161 130 F HN -0.062 nan 8.300 nan 0.000 0.583 131 Q N 1.519 121.616 119.800 0.496 0.000 2.333 131 Q HA 0.150 4.490 4.340 0.000 0.000 0.267 131 Q C 0.261 176.464 176.000 0.339 0.000 1.012 131 Q CA -0.619 55.368 55.803 0.308 0.000 0.824 131 Q CB 1.886 30.744 28.738 0.200 0.000 1.290 131 Q HN 0.632 nan 8.270 nan 0.000 0.449 132 D N 2.333 122.900 120.400 0.277 0.000 2.182 132 D HA -0.204 4.436 4.640 0.000 0.000 0.201 132 D C 1.572 178.002 176.300 0.217 0.000 0.986 132 D CA 1.797 55.959 54.000 0.270 0.000 0.847 132 D CB 0.306 41.190 40.800 0.140 0.000 0.942 132 D HN 0.685 nan 8.370 nan 0.000 0.467 133 A N -0.286 122.620 122.820 0.143 0.000 1.908 133 A HA -0.191 4.129 4.320 0.000 0.000 0.218 133 A C 2.388 180.008 177.584 0.060 0.000 1.181 133 A CA 2.090 54.182 52.037 0.091 0.000 0.627 133 A CB -0.768 18.274 19.000 0.071 0.000 0.818 133 A HN 0.274 nan 8.150 nan 0.000 0.445 134 S N -0.743 114.968 115.700 0.019 0.000 2.368 134 S HA -0.114 4.356 4.470 0.000 0.000 0.225 134 S C 1.580 176.064 174.600 -0.193 0.000 1.030 134 S CA 1.613 59.737 58.200 -0.127 0.000 0.999 134 S CB -0.517 62.534 63.200 -0.249 0.000 0.844 134 S HN 0.563 nan 8.310 nan 0.000 0.459 135 F N 2.250 122.223 119.950 0.037 0.000 2.163 135 F HA -0.049 4.479 4.527 0.001 0.000 0.297 135 F C 2.871 178.675 175.800 0.007 0.000 1.094 135 F CA 1.058 59.060 58.000 0.004 0.000 1.290 135 F CB -0.883 38.077 39.000 -0.067 0.000 1.017 135 F HN 0.206 nan 8.300 nan 0.000 0.483 136 S N -0.954 114.855 115.700 0.182 0.000 2.419 136 S HA -0.213 4.257 4.470 0.000 0.000 0.233 136 S C 1.530 176.173 174.600 0.072 0.000 1.016 136 S CA 1.539 59.802 58.200 0.106 0.000 0.974 136 S CB -0.474 62.775 63.200 0.081 0.000 0.786 136 S HN 0.381 nan 8.310 nan 0.000 0.492 137 D N 1.595 122.029 120.400 0.058 0.000 2.349 137 D HA 0.382 5.023 4.640 0.000 0.000 0.214 137 D C 0.381 176.702 176.300 0.036 0.000 1.063 137 D CA 0.212 54.235 54.000 0.037 0.000 0.847 137 D CB 0.154 40.968 40.800 0.023 0.000 0.933 137 D HN 0.535 nan 8.370 nan 0.000 0.513 138 A N 0.372 123.222 122.820 0.050 0.000 2.328 138 A HA 0.399 4.720 4.320 0.000 0.000 0.284 138 A C 0.671 178.306 177.584 0.086 0.000 1.160 138 A CA -0.431 51.643 52.037 0.061 0.000 0.818 138 A CB 0.700 19.743 19.000 0.071 0.000 1.087 138 A HN 0.292 nan 8.150 nan 0.000 0.504 139 L N 2.884 124.156 121.223 0.082 0.000 2.357 139 L HA 0.479 4.819 4.340 0.000 0.000 0.211 139 L C 0.116 177.066 176.870 0.133 0.000 1.075 139 L CA 1.282 56.178 54.840 0.094 0.000 0.830 139 L CB -0.053 42.054 42.059 0.080 0.000 0.996 139 L HN 0.634 nan 8.230 nan 0.000 0.467 140 I N -0.870 119.787 120.570 0.145 0.000 2.619 140 I HA 0.225 4.395 4.170 0.000 0.000 0.292 140 I C -1.599 174.652 176.117 0.224 0.000 1.100 140 I CA -0.592 60.827 61.300 0.197 0.000 1.043 140 I CB 2.386 40.497 38.000 0.184 0.000 1.239 140 I HN -0.152 nan 8.210 nan 0.000 0.420 141 F N 5.895 125.927 119.950 0.136 0.000 2.427 141 F HA 0.500 5.027 4.527 0.000 0.000 0.348 141 F C -0.600 175.329 175.800 0.215 0.000 1.125 141 F CA -0.346 57.731 58.000 0.128 0.000 0.989 141 F CB 0.736 39.798 39.000 0.104 0.000 1.165 141 F HN 0.478 nan 8.300 nan 0.000 0.442 142 H N 4.804 123.746 119.070 -0.214 0.000 2.489 142 H HA 0.826 5.382 4.556 0.001 0.000 0.343 142 H C -1.518 173.769 175.328 -0.069 0.000 1.086 142 H CA -0.293 55.747 56.048 -0.014 0.000 1.198 142 H CB 1.527 31.297 29.762 0.013 0.000 1.490 142 H HN 0.865 nan 8.280 nan 0.000 0.504 143 A N 3.201 125.809 122.820 -0.354 0.000 2.569 143 A HA 0.718 5.038 4.320 0.000 0.000 0.290 143 A C -1.093 176.501 177.584 0.018 0.000 1.136 143 A CA -0.493 51.492 52.037 -0.087 0.000 0.710 143 A CB 0.785 19.953 19.000 0.281 0.000 1.303 143 A HN 0.784 nan 8.150 nan 0.000 0.413 144 C N -0.723 118.679 119.300 0.171 0.000 3.044 144 C HA 0.634 5.094 4.460 0.000 0.000 0.315 144 C C 1.967 177.203 174.990 0.410 0.000 1.320 144 C CA 0.258 59.401 59.018 0.208 0.000 1.582 144 C CB 1.866 29.648 27.740 0.071 0.000 2.039 144 C HN 1.158 nan 8.230 nan 0.000 0.466 145 S N 0.801 116.719 115.700 0.363 0.000 2.515 145 S HA -0.107 4.363 4.470 0.000 0.000 0.231 145 S C 0.965 175.764 174.600 0.332 0.000 0.987 145 S CA 1.087 59.576 58.200 0.482 0.000 0.936 145 S CB -0.480 63.030 63.200 0.516 0.000 0.766 145 S HN 0.752 nan 8.310 nan 0.000 0.528 146 N N 2.628 121.429 118.700 0.168 0.000 2.289 146 N HA -0.029 4.711 4.740 0.000 0.000 0.184 146 N C 1.133 176.582 175.510 -0.102 0.000 1.016 146 N CA 1.047 54.096 53.050 -0.001 0.000 0.872 146 N CB -0.394 38.075 38.487 -0.030 0.000 0.973 146 N HN 0.761 nan 8.380 nan 0.000 0.433 150 D N 0.423 120.632 120.400 -0.318 0.000 2.596 150 D HA 0.789 5.429 4.640 0.000 0.000 0.234 150 D C 1.400 177.661 176.300 -0.065 0.000 1.181 150 D CA -0.256 53.664 54.000 -0.133 0.000 0.856 150 D CB 1.345 42.091 40.800 -0.090 0.000 1.498 150 D HN 0.126 nan 8.370 nan 0.000 0.446 151 A N 1.226 124.049 122.820 0.006 0.000 1.917 151 A HA -0.234 4.086 4.320 0.000 0.000 0.219 151 A C 1.501 179.100 177.584 0.025 0.000 1.182 151 A CA 2.049 54.111 52.037 0.043 0.000 0.633 151 A CB -0.804 18.236 19.000 0.066 0.000 0.819 151 A HN 0.675 nan 8.150 nan 0.000 0.448 152 D N -0.592 119.818 120.400 0.017 0.000 2.084 152 D HA -0.107 4.533 4.640 0.000 0.000 0.196 152 D C 1.785 178.098 176.300 0.021 0.000 0.985 152 D CA 1.335 55.351 54.000 0.027 0.000 0.826 152 D CB -0.484 40.335 40.800 0.032 0.000 0.978 152 D HN 0.394 nan 8.370 nan 0.000 0.456 153 I N 1.147 121.718 120.570 0.003 0.000 2.493 153 I HA -0.149 4.022 4.170 0.000 0.000 0.254 153 I C 2.046 178.130 176.117 -0.055 0.000 1.160 153 I CA 0.641 61.954 61.300 0.023 0.000 1.445 153 I CB -0.336 37.663 38.000 -0.001 0.000 1.086 153 I HN -0.095 nan 8.210 nan 0.000 0.433 154 A N -0.141 122.581 122.820 -0.162 0.000 1.877 154 A HA -0.232 4.088 4.320 0.000 0.000 0.216 154 A C 2.281 179.453 177.584 -0.686 0.000 1.186 154 A CA 1.838 53.611 52.037 -0.441 0.000 0.620 154 A CB -0.758 18.067 19.000 -0.292 0.000 0.822 154 A HN 0.476 nan 8.150 nan 0.000 0.443 155 E N 0.068 120.141 120.200 -0.211 0.000 2.110 155 E HA -0.107 4.244 4.350 0.000 0.000 0.193 155 E C 1.777 178.396 176.600 0.032 0.000 0.988 155 E CA 1.498 57.911 56.400 0.022 0.000 0.804 155 E CB -0.477 29.291 29.700 0.113 0.000 0.745 155 E HN 0.235 nan 8.360 nan 0.000 0.458 156 V N 0.345 120.285 119.914 0.043 0.000 2.343 156 V HA -0.276 3.844 4.120 0.000 0.000 0.247 156 V C 2.276 178.455 176.094 0.143 0.000 1.051 156 V CA 2.218 64.611 62.300 0.155 0.000 1.036 156 V CB -0.866 31.097 31.823 0.233 0.000 0.654 156 V HN 0.368 nan 8.190 nan 0.000 0.451 157 T N 0.283 114.864 114.554 0.045 0.000 2.777 157 T HA -0.129 4.222 4.350 0.000 0.000 0.266 157 T C 1.688 176.408 174.700 0.032 0.000 1.040 157 T CA 1.596 63.741 62.100 0.075 0.000 1.141 157 T CB -0.369 68.527 68.868 0.046 0.000 0.868 157 T HN 0.341 nan 8.240 nan 0.000 0.444 158 F N 1.756 121.727 119.950 0.035 0.000 2.134 158 F HA 0.014 4.541 4.527 0.000 0.000 0.299 158 F C 2.438 178.171 175.800 -0.113 0.000 1.097 158 F CA 0.384 58.356 58.000 -0.048 0.000 1.264 158 F CB -0.947 38.041 39.000 -0.020 0.000 1.001 158 F HN 0.265 nan 8.300 nan 0.000 0.479 159 E N -0.015 120.249 120.200 0.108 0.000 2.150 159 E HA -0.009 4.341 4.350 0.000 0.000 0.193 159 E C 1.782 178.224 176.600 -0.262 0.000 0.985 159 E CA 0.530 56.909 56.400 -0.036 0.000 0.814 159 E CB -0.416 29.307 29.700 0.038 0.000 0.752 159 E HN 0.335 nan 8.360 nan 0.000 0.466 163 R N 1.332 121.512 120.500 -0.532 0.000 2.081 163 R HA 0.003 4.343 4.340 0.000 0.000 0.235 163 R C 2.129 178.078 176.300 -0.586 0.000 1.131 163 R CA 1.852 57.526 56.100 -0.710 0.000 0.960 163 R CB -0.185 29.318 30.300 -1.329 0.000 0.856 163 R HN 0.201 nan 8.270 nan 0.000 0.436 164 A N 0.960 123.467 122.820 -0.522 0.000 1.865 164 A HA -0.285 4.035 4.320 0.000 0.000 0.217 164 A C 2.097 179.623 177.584 -0.098 0.000 1.191 164 A CA 1.706 53.657 52.037 -0.143 0.000 0.623 164 A CB -0.715 18.145 19.000 -0.235 0.000 0.826 164 A HN 0.450 nan 8.150 nan 0.000 0.444 165 Q N -0.512 119.201 119.800 -0.145 0.000 2.061 165 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 165 Q C 2.153 178.105 176.000 -0.081 0.000 0.984 165 Q CA 2.018 57.773 55.803 -0.080 0.000 0.846 165 Q CB -0.402 28.286 28.738 -0.084 0.000 0.902 165 Q HN 0.587 nan 8.270 nan 0.000 0.421 166 A N 0.445 123.189 122.820 -0.128 0.000 2.019 166 A HA -0.050 4.270 4.320 0.000 0.000 0.219 166 A C 2.089 179.622 177.584 -0.084 0.000 1.164 166 A CA 1.553 53.523 52.037 -0.112 0.000 0.644 166 A CB -0.657 18.252 19.000 -0.151 0.000 0.805 166 A HN 0.553 nan 8.150 nan 0.000 0.449 167 A N -1.983 120.789 122.820 -0.079 0.000 2.251 167 A HA 0.427 4.748 4.320 0.000 0.000 0.209 167 A C 1.681 179.271 177.584 0.011 0.000 1.187 167 A CA 1.123 53.148 52.037 -0.021 0.000 0.823 167 A CB -0.800 18.218 19.000 0.030 0.000 0.846 167 A HN 1.856 nan 8.150 nan 0.000 0.486 168 G N -2.111 106.689 108.800 0.000 0.000 2.141 168 G HA2 0.129 4.089 3.960 0.000 0.000 0.231 168 G HA3 0.129 4.089 3.960 0.000 0.000 0.231 168 G C 0.304 175.226 174.900 0.036 0.000 0.984 168 G CA 0.232 45.338 45.100 0.011 0.000 0.660 168 G HN 1.536 nan 8.290 nan 0.000 0.525 169 A N -0.207 122.650 122.820 0.061 0.000 2.304 169 A HA 0.803 5.123 4.320 0.000 0.000 0.301 169 A C 0.511 178.159 177.584 0.107 0.000 1.132 169 A CA -0.545 51.555 52.037 0.105 0.000 0.819 169 A CB 0.624 19.725 19.000 0.169 0.000 1.094 169 A HN 0.711 nan 8.150 nan 0.000 0.492 170 I N 1.826 122.476 120.570 0.132 0.000 2.496 170 I HA 0.129 4.299 4.170 0.000 0.000 0.285 170 I C -0.390 175.860 176.117 0.221 0.000 1.080 170 I CA -0.051 61.336 61.300 0.144 0.000 1.404 170 I CB 1.172 39.267 38.000 0.157 0.000 1.403 170 I HN 0.262 nan 8.210 nan 0.000 0.539 171 V N 6.016 126.059 119.914 0.214 0.000 2.364 171 V HA 0.183 4.303 4.120 0.000 0.000 0.272 171 V C 0.269 176.565 176.094 0.337 0.000 1.036 171 V CA -0.200 62.271 62.300 0.285 0.000 0.880 171 V CB 1.235 33.169 31.823 0.186 0.000 0.991 171 V HN 0.776 nan 8.190 nan 0.000 0.460 172 S N 5.549 121.499 115.700 0.416 0.000 2.451 172 S HA 0.710 5.181 4.470 0.000 0.000 0.301 172 S C -1.171 173.727 174.600 0.496 0.000 1.116 172 S CA -0.442 58.042 58.200 0.474 0.000 1.093 172 S CB 0.700 64.225 63.200 0.541 0.000 1.017 172 S HN 0.519 nan 8.310 nan 0.000 0.482 173 F N 4.560 124.660 119.950 0.249 0.000 2.496 173 F HA 0.448 4.975 4.527 0.000 0.000 0.341 173 F C -0.861 175.036 175.800 0.160 0.000 1.134 173 F CA -1.554 56.531 58.000 0.142 0.000 0.968 173 F CB 1.475 40.573 39.000 0.164 0.000 1.205 173 F HN 0.573 nan 8.300 nan 0.000 0.436 174 D N 6.144 126.508 120.400 -0.061 0.000 2.443 174 D HA 0.146 4.786 4.640 0.000 0.000 0.221 174 D C 1.105 177.150 176.300 -0.424 0.000 1.097 174 D CA -0.246 53.701 54.000 -0.087 0.000 0.865 174 D CB 0.920 41.837 40.800 0.194 0.000 1.034 174 D HN 0.585 nan 8.370 nan 0.000 0.511 175 L N 4.692 125.537 121.223 -0.630 0.000 1.991 175 L HA -0.204 4.136 4.340 0.000 0.000 0.221 175 L C 1.173 177.917 176.870 -0.209 0.000 1.079 175 L CA 1.727 56.185 54.840 -0.637 0.000 0.778 175 L CB -0.748 41.074 42.059 -0.394 0.000 0.893 175 L HN 0.804 nan 8.230 nan 0.000 0.437 176 N N -0.583 118.070 118.700 -0.078 0.000 2.699 176 N HA -0.311 4.429 4.740 0.000 0.000 0.256 176 N C -0.419 175.149 175.510 0.098 0.000 0.993 176 N CA 0.259 53.319 53.050 0.017 0.000 0.759 176 N CB -1.081 37.423 38.487 0.027 0.000 0.906 176 N HN 0.212 nan 8.380 nan 0.000 0.541 177 F N 1.828 121.712 119.950 -0.110 0.000 2.506 177 F HA 0.244 4.772 4.527 0.000 0.000 0.371 177 F C 0.543 176.269 175.800 -0.123 0.000 1.078 177 F CA -0.326 57.599 58.000 -0.124 0.000 1.195 177 F CB 0.442 39.279 39.000 -0.271 0.000 1.099 177 F HN 0.051 nan 8.300 nan 0.000 0.548 178 R N 7.336 127.676 120.500 -0.268 0.000 2.443 178 R HA 0.304 4.644 4.340 0.000 0.000 0.287 178 R C -2.523 173.496 176.300 -0.469 0.000 1.425 178 R CA -1.897 53.958 56.100 -0.408 0.000 1.300 178 R CB 0.699 30.849 30.300 -0.249 0.000 1.129 178 R HN 0.423 nan 8.270 nan 0.000 0.577 182 W N 2.117 123.342 121.300 -0.126 0.000 2.381 182 W HA 0.503 5.164 4.660 0.000 0.000 0.329 182 W C -1.888 174.620 176.519 -0.018 0.000 1.157 182 W CA -1.672 55.653 57.345 -0.033 0.000 1.240 182 W CB -0.236 29.244 29.460 0.035 0.000 1.199 182 W HN -0.300 nan 8.180 nan 0.000 0.579 183 P HA -0.104 nan 4.420 nan 0.000 0.262 183 P C -0.240 177.143 177.300 0.138 0.000 1.182 183 P CA 0.137 63.312 63.100 0.125 0.000 0.761 183 P CB 0.379 32.148 31.700 0.114 0.000 0.795 184 N N 2.388 121.142 118.700 0.091 0.000 2.412 184 N HA 0.212 4.952 4.740 0.000 0.000 0.258 184 N C 1.427 176.986 175.510 0.082 0.000 1.236 184 N CA 1.873 54.971 53.050 0.078 0.000 0.882 184 N CB -0.119 38.400 38.487 0.054 0.000 1.066 184 N HN 0.664 nan 8.380 nan 0.000 0.465 185 G N 1.545 110.393 108.800 0.081 0.000 2.179 185 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 185 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 185 G C -0.208 174.748 174.900 0.093 0.000 0.977 185 G CA 0.275 45.421 45.100 0.077 0.000 0.641 185 G HN 0.624 nan 8.290 nan 0.000 0.533 186 E N -0.101 120.174 120.200 0.125 0.000 2.222 186 E HA 0.457 4.808 4.350 0.000 0.000 0.272 186 E C -0.511 176.178 176.600 0.148 0.000 0.982 186 E CA -0.940 55.550 56.400 0.149 0.000 0.842 186 E CB 1.043 30.864 29.700 0.201 0.000 1.144 186 E HN 0.122 nan 8.360 nan 0.000 0.397 187 N N 2.380 121.159 118.700 0.132 0.000 2.457 187 N HA 0.201 4.941 4.740 0.000 0.000 0.250 187 N C -2.133 173.424 175.510 0.078 0.000 0.982 187 N CA -1.988 51.122 53.050 0.101 0.000 0.941 187 N CB 1.203 39.745 38.487 0.091 0.000 1.120 187 N HN 0.153 nan 8.380 nan 0.000 0.505 188 P HA 0.055 nan 4.420 nan 0.000 0.223 188 P C 0.958 178.122 177.300 -0.227 0.000 1.151 188 P CA 0.494 63.365 63.100 -0.381 0.000 0.787 188 P CB 0.225 31.207 31.700 -1.197 0.000 0.788 189 A N 0.106 122.880 122.820 -0.077 0.000 1.909 189 A HA -0.343 3.977 4.320 0.000 0.000 0.221 189 A C 2.520 180.193 177.584 0.147 0.000 1.223 189 A CA 2.686 54.726 52.037 0.006 0.000 0.658 189 A CB -1.710 17.349 19.000 0.098 0.000 0.831 189 A HN 0.273 nan 8.150 nan 0.000 0.462 190 S N -0.870 114.935 115.700 0.175 0.000 2.359 190 S HA -0.255 4.215 4.470 0.000 0.000 0.223 190 S C 2.189 176.928 174.600 0.232 0.000 1.039 190 S CA 1.878 60.203 58.200 0.209 0.000 1.042 190 S CB -0.347 62.951 63.200 0.164 0.000 0.915 190 S HN 0.632 nan 8.310 nan 0.000 0.439 191 R N 0.261 120.924 120.500 0.271 0.000 2.092 191 R HA 0.063 4.403 4.340 0.000 0.000 0.231 191 R C 2.456 178.975 176.300 0.365 0.000 1.119 191 R CA 1.460 57.818 56.100 0.430 0.000 0.970 191 R CB -0.493 30.157 30.300 0.583 0.000 0.864 191 R HN 0.423 nan 8.270 nan 0.000 0.440 192 L N -1.088 120.231 121.223 0.160 0.000 2.012 192 L HA -0.213 4.127 4.340 0.000 0.000 0.210 192 L C 2.162 179.057 176.870 0.042 0.000 1.073 192 L CA 1.573 56.437 54.840 0.041 0.000 0.748 192 L CB -0.490 41.362 42.059 -0.345 0.000 0.891 192 L HN 0.331 nan 8.230 nan 0.000 0.431 193 W N 0.391 121.727 121.300 0.061 0.000 2.388 193 W HA -0.180 4.481 4.660 0.000 0.000 0.294 193 W C 2.762 179.270 176.519 -0.020 0.000 1.212 193 W CA 0.865 58.220 57.345 0.017 0.000 1.271 193 W CB -0.020 29.420 29.460 -0.034 0.000 1.126 193 W HN 0.062 nan 8.180 nan 0.000 0.535 194 K N 0.278 120.762 120.400 0.141 0.000 2.057 194 K HA -0.093 4.227 4.320 0.000 0.000 0.206 194 K C 2.305 178.776 176.600 -0.216 0.000 1.050 194 K CA 1.678 57.870 56.287 -0.159 0.000 0.935 194 K CB -0.710 31.492 32.500 -0.496 0.000 0.715 194 K HN 0.141 nan 8.250 nan 0.000 0.439 195 G N 1.212 109.991 108.800 -0.036 0.000 2.418 195 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 195 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 195 G C 1.458 176.249 174.900 -0.182 0.000 1.158 195 G CA 0.743 45.753 45.100 -0.150 0.000 0.771 195 G HN 0.219 nan 8.290 nan 0.000 0.545 196 L N 1.555 122.877 121.223 0.165 0.000 2.131 196 L HA -0.108 4.232 4.340 0.000 0.000 0.210 196 L C 3.206 180.202 176.870 0.211 0.000 1.092 196 L CA 1.464 56.490 54.840 0.311 0.000 0.759 196 L CB -0.329 41.885 42.059 0.258 0.000 0.903 196 L HN 0.444 nan 8.230 nan 0.000 0.435 197 S N -0.543 115.243 115.700 0.144 0.000 2.481 197 S HA -0.043 4.427 4.470 0.000 0.000 0.231 197 S C 1.620 176.252 174.600 0.053 0.000 0.996 197 S CA 0.569 58.831 58.200 0.102 0.000 0.942 197 S CB -0.255 62.975 63.200 0.050 0.000 0.768 197 S HN 0.445 nan 8.310 nan 0.000 0.520 198 L N 0.752 121.982 121.223 0.012 0.000 2.640 198 L HA 0.474 4.814 4.340 0.000 0.000 0.230 198 L C 1.000 177.899 176.870 0.048 0.000 1.123 198 L CA -0.085 54.751 54.840 -0.007 0.000 0.900 198 L CB -0.084 41.934 42.059 -0.069 0.000 1.146 198 L HN 0.339 nan 8.230 nan 0.000 0.484 199 A N -0.435 122.457 122.820 0.120 0.000 2.306 199 A HA 0.293 4.613 4.320 0.000 0.000 0.314 199 A C 0.314 178.034 177.584 0.226 0.000 1.164 199 A CA -0.505 51.654 52.037 0.204 0.000 0.822 199 A CB 0.667 19.862 19.000 0.326 0.000 1.130 199 A HN 0.092 nan 8.150 nan 0.000 0.496 200 D N 0.394 120.929 120.400 0.225 0.000 2.216 200 D HA 0.059 4.699 4.640 0.000 0.000 0.208 200 D C 0.011 176.480 176.300 0.282 0.000 0.960 200 D CA 1.429 55.555 54.000 0.210 0.000 0.861 200 D CB 0.358 41.249 40.800 0.151 0.000 0.985 200 D HN 0.256 nan 8.370 nan 0.000 0.493 201 V N 1.903 122.014 119.914 0.328 0.000 2.487 201 V HA 0.318 4.438 4.120 0.000 0.000 0.298 201 V C -0.051 176.282 176.094 0.397 0.000 1.028 201 V CA -0.673 61.861 62.300 0.390 0.000 0.860 201 V CB 2.474 34.561 31.823 0.441 0.000 0.991 201 V HN -0.222 nan 8.190 nan 0.000 0.427 202 V N 4.604 124.747 119.914 0.382 0.000 2.604 202 V HA 0.601 4.721 4.120 0.000 0.000 0.305 202 V C -0.199 176.058 176.094 0.273 0.000 1.043 202 V CA -0.833 61.655 62.300 0.314 0.000 0.888 202 V CB 2.087 34.069 31.823 0.265 0.000 0.995 202 V HN 0.773 nan 8.190 nan 0.000 0.429 203 K N 5.274 125.788 120.400 0.190 0.000 2.376 203 K HA 0.708 5.029 4.320 0.000 0.000 0.257 203 K C -1.856 174.789 176.600 0.075 0.000 0.939 203 K CA -0.420 55.980 56.287 0.189 0.000 0.809 203 K CB 1.666 34.305 32.500 0.232 0.000 1.121 203 K HN 0.647 nan 8.250 nan 0.000 0.425 204 L N 1.735 123.011 121.223 0.089 0.000 2.350 204 L HA 0.444 4.784 4.340 0.000 0.000 0.260 204 L C 0.227 177.128 176.870 0.052 0.000 1.015 204 L CA -1.030 53.827 54.840 0.028 0.000 0.821 204 L CB 2.215 44.276 42.059 0.003 0.000 1.370 204 L HN 0.727 nan 8.230 nan 0.000 0.416 205 S N -1.217 114.501 115.700 0.029 0.000 2.687 205 S HA 0.231 4.701 4.470 0.000 0.000 0.283 205 S C 1.013 175.628 174.600 0.025 0.000 1.170 205 S CA -0.042 58.177 58.200 0.031 0.000 1.008 205 S CB 1.661 64.875 63.200 0.023 0.000 1.026 205 S HN 0.742 nan 8.310 nan 0.000 0.541 206 S N 0.982 116.694 115.700 0.020 0.000 2.400 206 S HA -0.193 4.277 4.470 0.000 0.000 0.232 206 S C 1.282 175.890 174.600 0.013 0.000 1.025 206 S CA 1.379 59.583 58.200 0.007 0.000 0.993 206 S CB -0.867 62.331 63.200 -0.003 0.000 0.808 206 S HN 0.803 nan 8.310 nan 0.000 0.478 207 E N 1.882 122.095 120.200 0.022 0.000 2.051 207 E HA -0.085 4.265 4.350 0.000 0.000 0.192 207 E C 2.146 178.787 176.600 0.069 0.000 0.991 207 E CA 1.576 57.998 56.400 0.037 0.000 0.799 207 E CB -0.409 29.306 29.700 0.025 0.000 0.748 207 E HN 0.738 nan 8.360 nan 0.000 0.449 208 E N 0.227 120.463 120.200 0.060 0.000 2.153 208 E HA -0.173 4.177 4.350 0.000 0.000 0.194 208 E C 1.948 178.588 176.600 0.067 0.000 0.988 208 E CA 0.614 57.067 56.400 0.089 0.000 0.811 208 E CB -0.108 29.610 29.700 0.030 0.000 0.746 208 E HN 0.101 nan 8.360 nan 0.000 0.466 209 L N 1.616 122.848 121.223 0.015 0.000 2.046 209 L HA -0.171 4.170 4.340 0.000 0.000 0.208 209 L C 1.481 178.344 176.870 -0.012 0.000 1.077 209 L CA 1.891 56.715 54.840 -0.025 0.000 0.747 209 L CB -0.275 41.762 42.059 -0.038 0.000 0.896 209 L HN -0.035 nan 8.230 nan 0.000 0.432 210 D N -1.539 118.873 120.400 0.020 0.000 2.144 210 D HA -0.244 4.396 4.640 0.000 0.000 0.200 210 D C 2.002 178.326 176.300 0.039 0.000 0.978 210 D CA 1.574 55.587 54.000 0.021 0.000 0.833 210 D CB -0.335 40.484 40.800 0.033 0.000 0.961 210 D HN 0.499 nan 8.370 nan 0.000 0.470 211 Y N 1.783 122.068 120.300 -0.025 0.000 2.128 211 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 211 Y C 2.166 178.040 175.900 -0.044 0.000 1.154 211 Y CA 1.344 59.431 58.100 -0.021 0.000 1.149 211 Y CB -0.558 37.901 38.460 -0.002 0.000 0.976 211 Y HN -0.110 nan 8.280 nan 0.000 0.505 212 L N -0.106 120.955 121.223 -0.269 0.000 2.083 212 L HA -0.184 4.156 4.340 0.000 0.000 0.209 212 L C 2.814 179.642 176.870 -0.069 0.000 1.083 212 L CA 1.035 55.685 54.840 -0.317 0.000 0.752 212 L CB -0.984 40.894 42.059 -0.303 0.000 0.899 212 L HN 0.381 nan 8.230 nan 0.000 0.433 213 A N 0.455 123.240 122.820 -0.059 0.000 1.902 213 A HA -0.214 4.107 4.320 0.000 0.000 0.217 213 A C 2.055 179.606 177.584 -0.054 0.000 1.181 213 A CA 1.868 53.888 52.037 -0.028 0.000 0.623 213 A CB -0.551 18.427 19.000 -0.035 0.000 0.818 213 A HN 0.453 nan 8.150 nan 0.000 0.443 214 N N 0.166 118.807 118.700 -0.097 0.000 2.166 214 N HA -0.145 4.595 4.740 0.000 0.000 0.186 214 N C 1.911 177.353 175.510 -0.114 0.000 1.019 214 N CA 2.142 55.135 53.050 -0.095 0.000 0.856 214 N CB -1.004 37.431 38.487 -0.085 0.000 0.993 214 N HN 0.718 nan 8.380 nan 0.000 0.426 215 T N -1.027 113.415 114.554 -0.187 0.000 2.977 215 T HA -0.021 4.329 4.350 0.000 0.000 0.271 215 T C 1.770 176.450 174.700 -0.034 0.000 1.105 215 T CA 0.760 62.795 62.100 -0.108 0.000 1.116 215 T CB -0.242 68.590 68.868 -0.060 0.000 0.878 215 T HN 0.159 nan 8.240 nan 0.000 0.509 216 L N -0.114 121.088 121.223 -0.034 0.000 2.616 216 L HA 0.523 4.863 4.340 0.000 0.000 0.229 216 L C 1.673 178.501 176.870 -0.070 0.000 1.110 216 L CA 0.133 54.926 54.840 -0.078 0.000 0.884 216 L CB -0.296 41.711 42.059 -0.087 0.000 1.115 216 L HN 0.383 nan 8.230 nan 0.000 0.481 217 A N 0.610 123.397 122.820 -0.055 0.000 2.791 217 A HA -0.037 4.283 4.320 0.000 0.000 0.292 217 A C 0.545 178.103 177.584 -0.045 0.000 1.487 217 A CA 0.894 52.903 52.037 -0.046 0.000 0.760 217 A CB -1.843 17.131 19.000 -0.043 0.000 1.031 217 A HN 0.538 nan 8.150 nan 0.000 0.503 218 A N -0.843 121.949 122.820 -0.046 0.000 3.502 218 A HA 0.839 5.160 4.320 0.000 0.000 0.264 218 A C -0.291 177.269 177.584 -0.040 0.000 1.099 218 A CA 0.315 52.325 52.037 -0.044 0.000 0.690 218 A CB 0.327 19.293 19.000 -0.056 0.000 1.449 218 A HN 1.204 nan 8.150 nan 0.000 0.700 219 D N -1.719 118.655 120.400 -0.043 0.000 2.592 219 D HA 0.628 5.269 4.640 0.000 0.000 0.259 219 D C 0.930 177.195 176.300 -0.058 0.000 1.144 219 D CA 0.116 54.090 54.000 -0.044 0.000 1.080 219 D CB 0.744 41.519 40.800 -0.041 0.000 1.225 219 D HN 0.616 nan 8.370 nan 0.000 0.619 220 A N -0.053 122.725 122.820 -0.070 0.000 1.908 220 A HA -0.271 4.049 4.320 0.000 0.000 0.218 220 A C 1.928 179.423 177.584 -0.148 0.000 1.181 220 A CA 2.270 54.243 52.037 -0.107 0.000 0.627 220 A CB -1.345 17.584 19.000 -0.118 0.000 0.818 220 A HN 0.685 nan 8.150 nan 0.000 0.445 221 N N 0.123 118.750 118.700 -0.121 0.000 2.223 221 N HA -0.081 4.659 4.740 0.000 0.000 0.185 221 N C 1.643 177.079 175.510 -0.124 0.000 1.016 221 N CA 1.757 54.732 53.050 -0.125 0.000 0.863 221 N CB -0.326 38.121 38.487 -0.067 0.000 0.983 221 N HN 0.376 nan 8.380 nan 0.000 0.429 222 A N -0.279 122.483 122.820 -0.097 0.000 1.930 222 A HA -0.039 4.281 4.320 0.000 0.000 0.217 222 A C 2.356 179.876 177.584 -0.107 0.000 1.175 222 A CA 1.401 53.381 52.037 -0.096 0.000 0.627 222 A CB -0.737 18.214 19.000 -0.081 0.000 0.815 222 A HN 0.177 nan 8.150 nan 0.000 0.443 223 V N 0.383 120.255 119.914 -0.071 0.000 2.270 223 V HA -0.271 3.850 4.120 0.000 0.000 0.245 223 V C 2.431 178.442 176.094 -0.138 0.000 1.043 223 V CA 2.037 64.354 62.300 0.029 0.000 1.014 223 V CB -0.727 31.118 31.823 0.038 0.000 0.645 223 V HN 0.577 nan 8.190 nan 0.000 0.447 224 I N -0.251 120.129 120.570 -0.317 0.000 2.163 224 I HA -0.287 3.884 4.170 0.000 0.000 0.243 224 I C 2.757 178.384 176.117 -0.816 0.000 1.085 224 I CA 1.422 62.340 61.300 -0.636 0.000 1.347 224 I CB -0.505 37.133 38.000 -0.603 0.000 1.044 224 I HN 0.338 nan 8.210 nan 0.000 0.408 225 Q N 0.210 119.764 119.800 -0.410 0.000 2.124 225 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 225 Q C 2.098 178.006 176.000 -0.153 0.000 0.977 225 Q CA 1.527 57.202 55.803 -0.212 0.000 0.850 225 Q CB -0.465 28.239 28.738 -0.056 0.000 0.901 225 Q HN 0.481 nan 8.270 nan 0.000 0.429 226 Q N 0.435 120.131 119.800 -0.174 0.000 2.124 226 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 226 Q C 1.842 177.815 176.000 -0.046 0.000 0.977 226 Q CA 0.948 56.664 55.803 -0.145 0.000 0.850 226 Q CB -0.319 28.245 28.738 -0.290 0.000 0.901 226 Q HN 0.211 nan 8.270 nan 0.000 0.429 227 L N -0.628 120.537 121.223 -0.097 0.000 2.042 227 L HA -0.125 4.215 4.340 0.000 0.000 0.210 227 L C 1.889 178.855 176.870 0.159 0.000 1.076 227 L CA 1.710 56.526 54.840 -0.040 0.000 0.749 227 L CB -1.100 40.751 42.059 -0.347 0.000 0.893 227 L HN 0.455 nan 8.230 nan 0.000 0.432 228 W N -1.109 120.245 121.300 0.089 0.000 2.721 228 W HA -0.148 4.513 4.660 0.000 0.000 0.245 228 W C 2.170 178.718 176.519 0.049 0.000 1.276 228 W CA -0.476 56.913 57.345 0.074 0.000 1.342 228 W CB -0.032 29.467 29.460 0.064 0.000 1.135 228 W HN 0.204 nan 8.180 nan 0.000 0.654 229 Q N -0.023 119.916 119.800 0.232 0.000 2.311 229 Q HA 0.036 4.377 4.340 0.000 0.000 0.203 229 Q C 1.631 177.697 176.000 0.111 0.000 0.954 229 Q CA 1.196 57.074 55.803 0.125 0.000 0.885 229 Q CB -0.457 28.305 28.738 0.039 0.000 0.963 229 Q HN 0.350 nan 8.270 nan 0.000 0.471 230 G N -0.204 108.682 108.800 0.145 0.000 3.227 230 G HA2 0.106 4.066 3.960 0.000 0.000 0.171 230 G HA3 0.106 4.066 3.960 0.000 0.000 0.171 230 G C 0.903 175.885 174.900 0.138 0.000 1.463 230 G CA -0.295 44.875 45.100 0.117 0.000 1.016 230 G HN 0.013 nan 8.290 nan 0.000 0.594 231 R N 0.203 120.786 120.500 0.138 0.000 2.223 231 R HA 0.259 4.600 4.340 0.000 0.000 0.198 231 R C 1.342 177.761 176.300 0.199 0.000 0.984 231 R CA 0.376 56.555 56.100 0.133 0.000 1.018 231 R CB -0.678 29.680 30.300 0.096 0.000 0.945 231 R HN 0.422 nan 8.270 nan 0.000 0.479 232 A N 1.973 124.971 122.820 0.296 0.000 2.566 232 A HA -0.051 4.269 4.320 0.000 0.000 0.245 232 A C 0.819 178.676 177.584 0.455 0.000 1.056 232 A CA 0.516 52.811 52.037 0.429 0.000 0.757 232 A CB 0.325 19.636 19.000 0.518 0.000 0.979 232 A HN 0.156 nan 8.150 nan 0.000 0.508 233 Q N 0.325 120.321 119.800 0.328 0.000 2.288 233 Q HA 0.250 4.590 4.340 0.000 0.000 0.256 233 Q C -0.729 175.383 176.000 0.186 0.000 0.835 233 Q CA 0.249 56.109 55.803 0.096 0.000 0.958 233 Q CB 0.858 29.611 28.738 0.024 0.000 1.125 233 Q HN 0.684 nan 8.270 nan 0.000 0.513 234 L N 1.009 122.487 121.223 0.425 0.000 2.464 234 L HA 0.535 4.875 4.340 0.000 0.000 0.266 234 L C -1.908 175.323 176.870 0.603 0.000 0.965 234 L CA -0.870 54.281 54.840 0.520 0.000 0.833 234 L CB 1.929 44.259 42.059 0.452 0.000 1.296 234 L HN -0.057 nan 8.230 nan 0.000 0.405 235 L N 5.459 127.092 121.223 0.683 0.000 2.362 235 L HA 0.757 5.098 4.340 0.000 0.000 0.275 235 L C -1.924 175.287 176.870 0.567 0.000 0.998 235 L CA -0.343 54.824 54.840 0.546 0.000 0.820 235 L CB 1.715 44.032 42.059 0.430 0.000 1.270 235 L HN 0.490 nan 8.230 nan 0.000 0.415 236 L N 6.190 127.688 121.223 0.459 0.000 2.333 236 L HA 0.623 4.963 4.340 0.000 0.000 0.280 236 L C -0.700 176.368 176.870 0.331 0.000 1.004 236 L CA -0.556 54.546 54.840 0.437 0.000 0.820 236 L CB 1.882 44.225 42.059 0.472 0.000 1.247 236 L HN 0.373 nan 8.230 nan 0.000 0.416 237 V N 2.137 122.238 119.914 0.311 0.000 2.376 237 V HA 0.510 4.630 4.120 0.000 0.000 0.287 237 V C 0.372 176.555 176.094 0.148 0.000 1.015 237 V CA -0.703 61.728 62.300 0.217 0.000 0.834 237 V CB 1.796 33.766 31.823 0.245 0.000 1.001 237 V HN 0.896 nan 8.190 nan 0.000 0.428 238 T N 0.561 115.160 114.554 0.074 0.000 2.918 238 T HA 0.601 4.952 4.350 0.000 0.000 0.283 238 T C -0.694 174.020 174.700 0.023 0.000 1.001 238 T CA -0.621 61.481 62.100 0.003 0.000 1.041 238 T CB 2.020 70.858 68.868 -0.050 0.000 1.028 238 T HN 0.483 nan 8.240 nan 0.000 0.511 239 D N -0.570 119.837 120.400 0.011 0.000 2.481 239 D HA 0.608 5.248 4.640 0.000 0.000 0.244 239 D C 0.943 177.246 176.300 0.006 0.000 1.057 239 D CA -0.572 53.440 54.000 0.020 0.000 0.848 239 D CB 1.926 42.754 40.800 0.047 0.000 1.388 239 D HN 0.632 nan 8.370 nan 0.000 0.475 240 A N 2.231 125.057 122.820 0.010 0.000 1.940 240 A HA 0.209 4.529 4.320 0.000 0.000 0.219 240 A C 0.906 178.494 177.584 0.007 0.000 1.176 240 A CA 1.737 53.780 52.037 0.009 0.000 0.631 240 A CB -0.052 18.956 19.000 0.013 0.000 0.814 240 A HN 0.543 nan 8.150 nan 0.000 0.446 241 A N -1.353 121.474 122.820 0.011 0.000 2.768 241 A HA 0.608 4.929 4.320 0.000 0.000 0.299 241 A C 0.066 177.661 177.584 0.019 0.000 1.171 241 A CA 0.302 52.346 52.037 0.011 0.000 0.759 241 A CB 0.055 19.062 19.000 0.013 0.000 1.267 241 A HN 1.838 nan 8.150 nan 0.000 0.421 242 G N 1.387 110.196 108.800 0.016 0.000 2.321 242 G HA2 0.524 4.484 3.960 0.000 0.000 0.298 242 G HA3 0.524 4.484 3.960 0.000 0.000 0.298 242 G C -3.512 171.399 174.900 0.018 0.000 1.385 242 G CA -0.619 44.500 45.100 0.032 0.000 0.856 242 G HN 0.415 nan 8.290 nan 0.000 0.584 243 P HA 0.462 nan 4.420 nan 0.000 0.272 243 P C -0.151 177.137 177.300 -0.020 0.000 1.240 243 P CA -0.537 62.539 63.100 -0.040 0.000 0.791 243 P CB 0.889 32.532 31.700 -0.096 0.000 0.978 244 V N 1.783 121.656 119.914 -0.069 0.000 2.546 244 V HA 0.131 4.251 4.120 0.000 0.000 0.284 244 V C 0.053 176.148 176.094 0.003 0.000 1.050 244 V CA -0.101 62.182 62.300 -0.028 0.000 0.981 244 V CB 0.049 31.773 31.823 -0.165 0.000 0.990 244 V HN 0.511 nan 8.190 nan 0.000 0.474 245 H N 4.445 123.519 119.070 0.007 0.000 2.467 245 H HA 0.466 5.022 4.556 0.001 0.000 0.326 245 H C -0.274 175.014 175.328 -0.068 0.000 1.094 245 H CA -0.366 55.608 56.048 -0.124 0.000 1.253 245 H CB 0.952 30.619 29.762 -0.158 0.000 1.439 245 H HN 0.771 nan 8.280 nan 0.000 0.479 246 W N 3.726 124.919 121.300 -0.179 0.000 2.627 246 W HA 0.589 5.249 4.660 0.001 0.000 0.339 246 W C -1.935 174.427 176.519 -0.262 0.000 1.058 246 W CA -1.096 56.223 57.345 -0.044 0.000 1.223 246 W CB 0.514 30.021 29.460 0.078 0.000 1.389 246 W HN 0.496 nan 8.180 nan 0.000 0.541 247 Y N 1.352 121.981 120.300 0.549 0.000 2.504 247 Y HA 0.469 5.019 4.550 0.001 0.000 0.344 247 Y C 0.545 176.857 175.900 0.687 0.000 1.023 247 Y CA -0.653 57.725 58.100 0.465 0.000 1.020 247 Y CB 2.572 41.282 38.460 0.417 0.000 1.282 247 Y HN 0.526 nan 8.280 nan 0.000 0.454 248 T N -2.398 112.554 114.554 0.664 0.000 2.831 248 T HA 0.473 4.824 4.350 0.000 0.000 0.287 248 T C 0.538 175.084 174.700 -0.256 0.000 1.070 248 T CA -1.159 61.066 62.100 0.208 0.000 1.010 248 T CB 1.744 70.750 68.868 0.230 0.000 1.264 248 T HN 0.641 nan 8.240 nan 0.000 0.532 249 R N 0.091 120.126 120.500 -0.775 0.000 2.316 249 R HA 0.062 4.402 4.340 0.000 0.000 0.202 249 R C 1.513 177.651 176.300 -0.271 0.000 1.029 249 R CA 1.414 56.965 56.100 -0.916 0.000 1.018 249 R CB -0.370 29.459 30.300 -0.785 0.000 0.888 249 R HN 0.890 nan 8.270 nan 0.000 0.471 250 T N -4.434 110.076 114.554 -0.074 0.000 2.975 250 T HA 0.523 4.873 4.350 0.000 0.000 0.261 250 T C 0.351 175.106 174.700 0.091 0.000 0.984 250 T CA 0.110 62.218 62.100 0.013 0.000 0.911 250 T CB 0.954 69.820 68.868 -0.004 0.000 1.127 250 T HN 0.156 nan 8.240 nan 0.000 0.514 251 A N -0.339 122.581 122.820 0.167 0.000 2.493 251 A HA 0.918 5.238 4.320 0.000 0.000 0.300 251 A C -0.662 176.934 177.584 0.021 0.000 1.152 251 A CA -0.405 51.719 52.037 0.144 0.000 0.643 251 A CB 0.901 20.037 19.000 0.228 0.000 1.316 251 A HN 0.978 nan 8.150 nan 0.000 0.469 252 G N -2.149 106.393 108.800 -0.429 0.000 2.646 252 G HA2 0.858 4.818 3.960 0.000 0.000 0.291 252 G HA3 0.858 4.818 3.960 0.000 0.000 0.291 252 G C -0.389 173.657 174.900 -1.424 0.000 1.445 252 G CA 0.350 44.790 45.100 -1.099 0.000 0.814 252 G HN 2.235 nan 8.290 nan 0.000 0.495 253 G N -0.887 106.782 108.800 -1.885 0.000 2.427 253 G HA2 0.660 4.620 3.960 0.000 0.000 0.306 253 G HA3 0.660 4.620 3.960 0.000 0.000 0.306 253 G C -1.507 172.856 174.900 -0.896 0.000 1.280 253 G CA -0.151 44.322 45.100 -1.045 0.000 0.837 253 G HN 1.000 nan 8.290 nan 0.000 0.482 254 E N -0.989 119.001 120.200 -0.349 0.000 2.312 254 E HA 0.633 4.984 4.350 0.000 0.000 0.267 254 E C -1.223 175.416 176.600 0.065 0.000 0.894 254 E CA -1.027 55.206 56.400 -0.279 0.000 0.773 254 E CB 2.835 32.213 29.700 -0.537 0.000 1.241 254 E HN 0.295 nan 8.360 nan 0.000 0.432 255 V N 2.885 122.855 119.914 0.092 0.000 2.406 255 V HA 0.274 4.395 4.120 0.000 0.000 0.272 255 V C -1.939 174.183 176.094 0.047 0.000 1.043 255 V CA -1.552 60.826 62.300 0.131 0.000 0.915 255 V CB 0.773 32.692 31.823 0.161 0.000 0.988 255 V HN 0.655 nan 8.190 nan 0.000 0.466 256 P HA 0.294 nan 4.420 nan 0.000 0.286 256 P C -0.243 177.084 177.300 0.044 0.000 1.321 256 P CA 0.062 63.183 63.100 0.035 0.000 0.790 256 P CB 1.091 32.815 31.700 0.041 0.000 0.897 270 D N 1.173 121.628 120.400 0.092 0.000 2.234 270 D HA 0.213 4.853 4.640 0.000 0.000 0.205 270 D C 2.568 178.890 176.300 0.037 0.000 0.962 270 D CA 1.358 55.399 54.000 0.068 0.000 0.855 270 D CB -0.118 40.709 40.800 0.045 0.000 0.951 270 D HN 0.389 nan 8.370 nan 0.000 0.500 271 A N 0.257 123.102 122.820 0.042 0.000 1.933 271 A HA -0.162 4.158 4.320 0.000 0.000 0.218 271 A C 2.037 179.631 177.584 0.017 0.000 1.175 271 A CA 0.870 52.910 52.037 0.005 0.000 0.628 271 A CB -0.913 18.091 19.000 0.007 0.000 0.814 271 A HN 0.270 nan 8.150 nan 0.000 0.444 272 F N 0.894 120.810 119.950 -0.056 0.000 2.102 272 F HA -0.155 4.372 4.527 0.000 0.000 0.298 272 F C 2.210 177.958 175.800 -0.086 0.000 1.105 272 F CA 1.971 59.936 58.000 -0.060 0.000 1.239 272 F CB -0.495 38.491 39.000 -0.024 0.000 0.991 272 F HN 0.018 nan 8.300 nan 0.000 0.474 273 V N 0.641 120.468 119.914 -0.146 0.000 2.392 273 V HA -0.262 3.858 4.120 0.000 0.000 0.249 273 V C 2.748 178.636 176.094 -0.343 0.000 1.059 273 V CA 1.934 64.064 62.300 -0.283 0.000 1.051 273 V CB -1.728 30.044 31.823 -0.086 0.000 0.658 273 V HN 0.573 nan 8.190 nan 0.000 0.455 274 G N -0.214 108.450 108.800 -0.226 0.000 2.421 274 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 274 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 274 G C 0.960 175.733 174.900 -0.211 0.000 1.171 274 G CA 0.730 45.710 45.100 -0.199 0.000 0.775 274 G HN 0.669 nan 8.290 nan 0.000 0.543 278 Y N 2.075 122.236 120.300 -0.232 0.000 2.128 278 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 278 Y C 2.323 178.155 175.900 -0.114 0.000 1.154 278 Y CA 2.786 60.801 58.100 -0.142 0.000 1.149 278 Y CB -0.477 37.906 38.460 -0.129 0.000 0.976 278 Y HN 0.071 nan 8.280 nan 0.000 0.505 279 T N 0.974 115.364 114.554 -0.273 0.000 2.821 279 T HA -0.131 4.220 4.350 0.000 0.000 0.267 279 T C 1.649 176.169 174.700 -0.299 0.000 1.046 279 T CA 1.280 63.206 62.100 -0.291 0.000 1.139 279 T CB -0.529 68.321 68.868 -0.031 0.000 0.871 279 T HN 0.221 nan 8.240 nan 0.000 0.454 280 F N 1.968 121.596 119.950 -0.538 0.000 2.126 280 F HA 0.041 4.568 4.527 0.000 0.000 0.299 280 F C 2.747 178.143 175.800 -0.674 0.000 1.096 280 F CA 0.238 57.712 58.000 -0.877 0.000 1.255 280 F CB -1.443 37.253 39.000 -0.508 0.000 0.997 280 F HN 0.173 nan 8.300 nan 0.000 0.479 281 A N -0.623 122.095 122.820 -0.170 0.000 2.019 281 A HA -0.168 4.152 4.320 0.000 0.000 0.219 281 A C 2.129 179.593 177.584 -0.200 0.000 1.164 281 A CA 1.186 53.145 52.037 -0.129 0.000 0.644 281 A CB -0.463 18.491 19.000 -0.077 0.000 0.805 281 A HN 0.313 nan 8.150 nan 0.000 0.449 282 Q N -0.497 119.110 119.800 -0.323 0.000 2.245 282 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 282 Q C 1.989 177.839 176.000 -0.251 0.000 0.955 282 Q CA 1.269 56.892 55.803 -0.301 0.000 0.870 282 Q CB -0.164 28.323 28.738 -0.418 0.000 0.945 282 Q HN 0.834 nan 8.270 nan 0.000 0.461 283 Q N -0.726 118.862 119.800 -0.354 0.000 2.226 283 Q HA 0.063 4.403 4.340 0.000 0.000 0.199 283 Q C -0.166 175.769 176.000 -0.109 0.000 0.945 283 Q CA 0.213 55.831 55.803 -0.310 0.000 0.861 283 Q CB 0.329 28.769 28.738 -0.496 0.000 0.953 283 Q HN 0.167 nan 8.270 nan 0.000 0.490 284 F N 2.035 121.892 119.950 -0.155 0.000 2.427 284 F HA 0.108 4.636 4.527 0.000 0.000 0.352 284 F C 1.069 176.813 175.800 -0.093 0.000 1.100 284 F CA -1.125 56.786 58.000 -0.148 0.000 1.191 284 F CB 0.464 39.341 39.000 -0.205 0.000 1.128 284 F HN -0.060 nan 8.300 nan 0.000 0.533 285 D N 0.909 121.381 120.400 0.121 0.000 2.162 285 D HA -0.031 4.609 4.640 0.000 0.000 0.203 285 D C 0.245 176.570 176.300 0.042 0.000 0.967 285 D CA 1.316 55.347 54.000 0.052 0.000 0.840 285 D CB 0.130 40.945 40.800 0.025 0.000 0.972 285 D HN 0.653 nan 8.370 nan 0.000 0.482 286 D N -1.994 118.423 120.400 0.028 0.000 2.759 286 D HA 0.418 5.058 4.640 0.000 0.000 0.321 286 D C 0.502 176.777 176.300 -0.042 0.000 1.267 286 D CA -0.560 53.442 54.000 0.003 0.000 0.933 286 D CB 0.576 41.367 40.800 -0.014 0.000 1.431 286 D HN -0.148 nan 8.370 nan 0.000 0.504 287 A N -0.138 122.656 122.820 -0.044 0.000 1.972 287 A HA 0.182 4.502 4.320 0.000 0.000 0.219 287 A C 2.091 179.578 177.584 -0.161 0.000 1.169 287 A CA 2.241 54.228 52.037 -0.083 0.000 0.635 287 A CB -1.325 17.654 19.000 -0.035 0.000 0.810 287 A HN 0.742 nan 8.150 nan 0.000 0.446 288 A N -0.189 122.553 122.820 -0.130 0.000 2.070 288 A HA 0.195 4.516 4.320 0.000 0.000 0.220 288 A C 2.349 179.798 177.584 -0.225 0.000 1.159 288 A CA 1.702 53.652 52.037 -0.146 0.000 0.656 288 A CB -0.765 18.179 19.000 -0.093 0.000 0.800 288 A HN 1.032 nan 8.150 nan 0.000 0.453 289 A N -0.493 122.158 122.820 -0.280 0.000 2.070 289 A HA 0.003 4.324 4.320 0.000 0.000 0.220 289 A C 2.016 179.151 177.584 -0.748 0.000 1.159 289 A CA 1.525 53.325 52.037 -0.395 0.000 0.656 289 A CB -0.473 18.348 19.000 -0.298 0.000 0.800 289 A HN 0.679 nan 8.150 nan 0.000 0.453 290 L N -0.217 120.490 121.223 -0.861 0.000 2.093 290 L HA -0.118 4.223 4.340 0.000 0.000 0.208 290 L C 2.013 178.626 176.870 -0.429 0.000 1.085 290 L CA 1.556 55.873 54.840 -0.871 0.000 0.755 290 L CB -0.345 41.375 42.059 -0.564 0.000 0.904 290 L HN 0.315 nan 8.230 nan 0.000 0.435 291 I N -0.078 120.274 120.570 -0.364 0.000 2.179 291 I HA -0.261 3.910 4.170 0.000 0.000 0.242 291 I C 2.179 177.992 176.117 -0.508 0.000 1.088 291 I CA 1.332 62.390 61.300 -0.403 0.000 1.357 291 I CB -1.545 36.270 38.000 -0.308 0.000 1.051 291 I HN 0.333 nan 8.210 nan 0.000 0.409 292 D N 0.434 120.651 120.400 -0.305 0.000 2.123 292 D HA -0.234 4.406 4.640 0.000 0.000 0.196 292 D C 2.109 178.335 176.300 -0.124 0.000 0.992 292 D CA 1.116 55.014 54.000 -0.171 0.000 0.833 292 D CB -0.439 40.312 40.800 -0.082 0.000 0.954 292 D HN 0.267 nan 8.370 nan 0.000 0.455 293 F N 1.738 121.509 119.950 -0.300 0.000 2.095 293 F HA -0.237 4.290 4.527 0.000 0.000 0.298 293 F C 2.311 177.993 175.800 -0.195 0.000 1.104 293 F CA 1.109 58.981 58.000 -0.214 0.000 1.232 293 F CB -0.442 38.387 39.000 -0.285 0.000 0.987 293 F HN -0.033 nan 8.300 nan 0.000 0.475 294 C N -0.385 118.774 119.300 -0.234 0.000 2.422 294 C HA -0.153 4.308 4.460 0.000 0.000 0.286 294 C C 2.172 177.082 174.990 -0.134 0.000 1.412 294 C CA 1.131 60.002 59.018 -0.244 0.000 1.786 294 C CB -2.243 25.401 27.740 -0.160 0.000 1.835 294 C HN 0.501 nan 8.230 nan 0.000 0.533 295 H N -1.313 117.662 119.070 -0.158 0.000 2.529 295 H HA 0.080 4.636 4.556 0.000 0.000 0.277 295 H C 0.005 175.252 175.328 -0.135 0.000 1.004 295 H CA 0.027 56.008 56.048 -0.112 0.000 1.167 295 H CB 0.213 29.927 29.762 -0.079 0.000 1.445 295 H HN 0.267 nan 8.280 nan 0.000 0.554 296 D N 0.391 120.712 120.400 -0.133 0.000 2.441 296 D HA 0.120 4.761 4.640 0.000 0.000 0.287 296 D C -2.020 174.086 176.300 -0.323 0.000 1.198 296 D CA -2.465 51.432 54.000 -0.172 0.000 0.894 296 D CB 1.076 41.793 40.800 -0.138 0.000 1.070 296 D HN 0.015 nan 8.370 nan 0.000 0.499 297 P HA -0.178 nan 4.420 nan 0.000 0.216 297 P C 1.116 178.248 177.300 -0.280 0.000 1.154 297 P CA 1.210 64.106 63.100 -0.340 0.000 0.865 297 P CB 0.450 32.156 31.700 0.011 0.000 0.789 298 E N -0.874 119.241 120.200 -0.141 0.000 2.085 298 E HA -0.182 4.168 4.350 0.000 0.000 0.194 298 E C 2.172 178.708 176.600 -0.106 0.000 0.994 298 E CA 1.464 57.814 56.400 -0.083 0.000 0.801 298 E CB -0.595 29.083 29.700 -0.037 0.000 0.743 298 E HN 0.193 nan 8.360 nan 0.000 0.453 299 S N 0.459 116.070 115.700 -0.148 0.000 2.368 299 S HA -0.098 4.372 4.470 0.000 0.000 0.224 299 S C 2.022 176.540 174.600 -0.136 0.000 1.029 299 S CA 0.556 58.711 58.200 -0.075 0.000 0.988 299 S CB -0.153 63.034 63.200 -0.021 0.000 0.838 299 S HN 0.165 nan 8.310 nan 0.000 0.462 300 I N 1.125 121.350 120.570 -0.574 0.000 2.163 300 I HA -0.169 4.001 4.170 0.000 0.000 0.243 300 I C 2.294 178.255 176.117 -0.260 0.000 1.085 300 I CA 1.236 62.112 61.300 -0.706 0.000 1.347 300 I CB -0.539 36.706 38.000 -1.257 0.000 1.044 300 I HN 0.208 nan 8.210 nan 0.000 0.408 301 V N -0.112 119.645 119.914 -0.263 0.000 2.295 301 V HA -0.307 3.814 4.120 0.000 0.000 0.246 301 V C 2.599 178.729 176.094 0.060 0.000 1.049 301 V CA 2.282 64.549 62.300 -0.054 0.000 1.024 301 V CB -0.637 31.187 31.823 0.002 0.000 0.648 301 V HN 0.460 nan 8.190 nan 0.000 0.447 302 S N -0.550 115.185 115.700 0.058 0.000 2.356 302 S HA -0.216 4.254 4.470 0.000 0.000 0.223 302 S C 2.091 176.800 174.600 0.182 0.000 1.032 302 S CA 2.347 60.610 58.200 0.105 0.000 1.005 302 S CB -0.397 62.843 63.200 0.066 0.000 0.867 302 S HN 0.700 nan 8.310 nan 0.000 0.449 303 T N 2.755 117.446 114.554 0.229 0.000 2.777 303 T HA 0.062 4.412 4.350 0.000 0.000 0.266 303 T C 1.744 176.638 174.700 0.322 0.000 1.040 303 T CA 1.363 63.648 62.100 0.307 0.000 1.141 303 T CB -0.335 68.806 68.868 0.456 0.000 0.868 303 T HN 0.321 nan 8.240 nan 0.000 0.444 304 L N 0.448 121.863 121.223 0.319 0.000 2.156 304 L HA 0.033 4.373 4.340 0.000 0.000 0.208 304 L C 2.878 179.932 176.870 0.307 0.000 1.095 304 L CA 1.010 56.046 54.840 0.327 0.000 0.770 304 L CB -0.508 41.777 42.059 0.376 0.000 0.914 304 L HN 0.160 nan 8.230 nan 0.000 0.439 305 R N 0.166 120.812 120.500 0.243 0.000 2.075 305 R HA -0.214 4.126 4.340 0.000 0.000 0.232 305 R C 2.417 178.833 176.300 0.194 0.000 1.126 305 R CA 1.617 57.836 56.100 0.197 0.000 0.963 305 R CB -0.349 30.048 30.300 0.161 0.000 0.858 305 R HN 0.206 nan 8.270 nan 0.000 0.435 306 F N 1.335 121.343 119.950 0.097 0.000 2.134 306 F HA -0.098 4.429 4.527 0.000 0.000 0.299 306 F C 2.132 177.971 175.800 0.066 0.000 1.097 306 F CA 1.420 59.463 58.000 0.072 0.000 1.264 306 F CB -0.523 38.510 39.000 0.054 0.000 1.001 306 F HN 0.119 nan 8.300 nan 0.000 0.479 307 A N 0.564 123.404 122.820 0.033 0.000 1.883 307 A HA -0.131 4.189 4.320 0.000 0.000 0.217 307 A C 2.449 179.958 177.584 -0.124 0.000 1.186 307 A CA 2.127 54.086 52.037 -0.130 0.000 0.624 307 A CB -1.640 17.242 19.000 -0.196 0.000 0.822 307 A HN 0.524 nan 8.150 nan 0.000 0.444 308 A N -0.359 122.525 122.820 0.107 0.000 1.902 308 A HA 0.175 4.495 4.320 0.000 0.000 0.217 308 A C 2.512 180.103 177.584 0.012 0.000 1.181 308 A CA 2.162 54.327 52.037 0.214 0.000 0.623 308 A CB -1.005 18.157 19.000 0.270 0.000 0.818 308 A HN 1.045 nan 8.150 nan 0.000 0.443 309 A N -0.874 121.900 122.820 -0.077 0.000 1.855 309 A HA -0.020 4.300 4.320 0.000 0.000 0.215 309 A C 2.286 179.737 177.584 -0.222 0.000 1.191 309 A CA 1.709 53.670 52.037 -0.126 0.000 0.613 309 A CB -1.158 17.774 19.000 -0.113 0.000 0.829 309 A HN 0.732 nan 8.150 nan 0.000 0.442 310 V N 0.310 119.951 119.914 -0.455 0.000 2.759 310 V HA -0.084 4.036 4.120 0.000 0.000 0.256 310 V C 2.353 178.293 176.094 -0.258 0.000 1.080 310 V CA 2.014 64.061 62.300 -0.422 0.000 1.101 310 V CB -0.791 30.619 31.823 -0.688 0.000 0.698 310 V HN 0.585 nan 8.190 nan 0.000 0.477 311 G N -0.606 108.068 108.800 -0.211 0.000 2.448 311 G HA2 -0.196 3.765 3.960 0.000 0.000 0.219 311 G HA3 -0.196 3.765 3.960 0.000 0.000 0.219 311 G C 1.656 176.480 174.900 -0.126 0.000 1.127 311 G CA 0.802 45.808 45.100 -0.155 0.000 0.766 311 G HN 0.706 nan 8.290 nan 0.000 0.552 312 A N 0.316 123.072 122.820 -0.107 0.000 2.125 312 A HA 0.189 4.509 4.320 0.000 0.000 0.219 312 A C 2.236 179.742 177.584 -0.131 0.000 1.156 312 A CA 0.778 52.761 52.037 -0.090 0.000 0.671 312 A CB -0.207 18.759 19.000 -0.057 0.000 0.794 312 A HN 0.391 nan 8.150 nan 0.000 0.459 313 L N -1.409 119.721 121.223 -0.155 0.000 2.418 313 L HA 0.037 4.377 4.340 0.000 0.000 0.218 313 L C 2.565 179.294 176.870 -0.234 0.000 1.125 313 L CA 0.585 55.307 54.840 -0.197 0.000 0.835 313 L CB -0.285 41.694 42.059 -0.133 0.000 0.953 313 L HN 0.369 nan 8.230 nan 0.000 0.454 314 A N -0.265 122.428 122.820 -0.211 0.000 2.239 314 A HA 0.085 4.406 4.320 0.000 0.000 0.209 314 A C 1.160 178.636 177.584 -0.179 0.000 1.171 314 A CA 0.297 52.213 52.037 -0.202 0.000 0.768 314 A CB -0.318 18.569 19.000 -0.188 0.000 0.790 314 A HN 0.128 nan 8.150 nan 0.000 0.478 321 F N -0.618 119.325 119.950 -0.011 0.000 2.645 321 F HA 0.852 5.379 4.527 0.001 0.000 0.310 321 F C -0.075 175.718 175.800 -0.010 0.000 1.102 321 F CA -0.780 57.212 58.000 -0.012 0.000 0.952 321 F CB 0.898 39.888 39.000 -0.017 0.000 1.326 321 F HN 0.416 nan 8.300 nan 0.000 0.456 322 T N 1.659 116.265 114.554 0.086 0.000 2.897 322 T HA 0.707 5.058 4.350 0.000 0.000 0.294 322 T C 0.176 174.929 174.700 0.088 0.000 1.004 322 T CA 0.040 62.142 62.100 0.002 0.000 1.106 322 T CB 1.308 70.197 68.868 0.035 0.000 0.949 322 T HN 0.977 nan 8.240 nan 0.000 0.520 328 S N 0.559 116.280 115.700 0.035 0.000 2.383 328 S HA -0.150 4.320 4.470 0.000 0.000 0.227 328 S C 1.291 175.915 174.600 0.040 0.000 1.026 328 S CA 1.834 60.053 58.200 0.032 0.000 0.981 328 S CB -0.089 63.125 63.200 0.023 0.000 0.818 328 S HN 0.401 nan 8.310 nan 0.000 0.472 329 E N 0.582 120.808 120.200 0.044 0.000 2.038 329 E HA -0.128 4.222 4.350 0.000 0.000 0.195 329 E C 2.139 178.778 176.600 0.065 0.000 1.000 329 E CA 1.372 57.801 56.400 0.049 0.000 0.803 329 E CB -0.270 29.459 29.700 0.048 0.000 0.750 329 E HN 0.235 nan 8.360 nan 0.000 0.448 330 V N 1.102 121.066 119.914 0.084 0.000 2.295 330 V HA -0.243 3.877 4.120 0.000 0.000 0.246 330 V C 2.243 178.393 176.094 0.093 0.000 1.049 330 V CA 1.293 63.665 62.300 0.120 0.000 1.024 330 V CB -0.357 31.569 31.823 0.172 0.000 0.648 330 V HN 0.217 nan 8.190 nan 0.000 0.447 331 L N 0.911 122.178 121.223 0.073 0.000 2.046 331 L HA -0.129 4.212 4.340 0.000 0.000 0.208 331 L C 2.793 179.687 176.870 0.040 0.000 1.077 331 L CA 2.423 57.294 54.840 0.052 0.000 0.747 331 L CB -1.173 40.911 42.059 0.042 0.000 0.896 331 L HN 0.594 nan 8.230 nan 0.000 0.432 332 S N -1.324 114.399 115.700 0.039 0.000 2.382 332 S HA -0.176 4.294 4.470 0.000 0.000 0.228 332 S C 2.003 176.623 174.600 0.032 0.000 1.027 332 S CA 0.900 59.119 58.200 0.031 0.000 0.991 332 S CB -0.826 62.392 63.200 0.029 0.000 0.823 332 S HN 0.251 nan 8.310 nan 0.000 0.469 333 L N 1.605 122.853 121.223 0.041 0.000 2.017 333 L HA 0.167 4.507 4.340 0.000 0.000 0.208 333 L C 2.210 179.099 176.870 0.032 0.000 1.073 333 L CA 1.315 56.179 54.840 0.041 0.000 0.745 333 L CB -1.170 40.923 42.059 0.057 0.000 0.894 333 L HN 0.296 nan 8.230 nan 0.000 0.432 334 I N -0.729 119.859 120.570 0.031 0.000 2.226 334 I HA -0.297 3.874 4.170 0.000 0.000 0.245 334 I C 2.536 178.660 176.117 0.012 0.000 1.100 334 I CA 1.176 62.485 61.300 0.015 0.000 1.374 334 I CB -0.355 37.650 38.000 0.009 0.000 1.057 334 I HN 0.358 nan 8.210 nan 0.000 0.413 335 Q N 1.186 120.996 119.800 0.016 0.000 2.050 335 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 335 Q C 1.998 178.004 176.000 0.011 0.000 0.980 335 Q CA 1.920 57.731 55.803 0.012 0.000 0.840 335 Q CB -0.262 28.484 28.738 0.014 0.000 0.898 335 Q HN 0.530 nan 8.270 nan 0.000 0.424 336 E N -0.242 119.967 120.200 0.015 0.000 2.085 336 E HA -0.228 4.122 4.350 0.000 0.000 0.194 336 E C 2.163 178.770 176.600 0.012 0.000 0.994 336 E CA 1.360 57.769 56.400 0.014 0.000 0.801 336 E CB -0.102 29.609 29.700 0.017 0.000 0.743 336 E HN 0.525 nan 8.360 nan 0.000 0.453 337 Q N 0.205 120.012 119.800 0.012 0.000 2.119 337 Q HA -0.123 4.217 4.340 0.000 0.000 0.201 337 Q C 2.433 178.436 176.000 0.005 0.000 0.972 337 Q CA 1.604 57.412 55.803 0.009 0.000 0.847 337 Q CB -0.070 28.673 28.738 0.008 0.000 0.903 337 Q HN 0.256 nan 8.270 nan 0.000 0.433 338 S N 0.024 115.726 115.700 0.004 0.000 2.395 338 S HA -0.095 4.376 4.470 0.000 0.000 0.225 338 S C 1.011 175.613 174.600 0.003 0.000 1.027 338 S CA 0.094 58.295 58.200 0.001 0.000 0.965 338 S CB -0.021 63.179 63.200 -0.000 0.000 0.812 338 S HN 0.315 nan 8.310 nan 0.000 0.482 339 E N 0.000 120.203 120.200 0.005 0.000 2.725 339 E HA 0.000 4.350 4.350 0.000 0.000 0.291 339 E CA 0.000 56.403 56.400 0.005 0.000 0.976 339 E CB 0.000 29.704 29.700 0.006 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440