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 3evv_1_A DATA FIRST_RESID 39 DATA SEQUENCE SSRRKWNKTG HAVRAIGRLS SLENVYIMAD KQKNGIKANF KIRHNIEDGG DATA SEQUENCE VQLAYHYQQN TPIGDGPVLL PDNHYLSTQS KLSKDPNEKR DHMVLLEFVT DATA SEQUENCE AAGITXXXXX XXXXXXXXXX XSKGEELFTG VVPILVELDG DVNGHKFSVS DATA SEQUENCE GEGEGDATYG KLTLKFICTT GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ DATA SEQUENCE HDFFKSAMPE GYIQERTIFF KDDGNYKTRA EVKFEGDTLV NRIELKGIDF DATA SEQUENCE KEDGNILGHK LEYNXXXQLT EEQIAEFKEA FSLFDKDGDG TITTKELGTV DATA SEQUENCE MRSLGQNPTE AELQDMINEV DADGNGTIDF PEFLTMMARK MXXXXSEEEI DATA SEQUENCE REAFRVFDKD GNGYISAAEL RHVMTNLGEK LTDEEVDEMI READIDGDGQ DATA SEQUENCE VNYEEFVQMM T 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.627 174.600 0.045 0.000 1.055 39 S CA 0.000 58.222 58.200 0.036 0.000 1.107 39 S CB 0.000 63.218 63.200 0.030 0.000 0.593 40 S N 2.098 117.840 115.700 0.069 0.000 2.425 40 S HA 0.093 4.575 4.470 0.020 0.000 0.225 40 S C 1.673 176.394 174.600 0.202 0.000 1.024 40 S CA 1.063 59.323 58.200 0.100 0.000 0.951 40 S CB -0.290 62.989 63.200 0.132 0.000 0.796 40 S HN 0.257 nan 8.310 nan 0.000 0.498 41 R N 2.975 123.585 120.500 0.182 0.000 2.105 41 R HA -0.055 4.297 4.340 0.020 0.000 0.239 41 R C 2.456 178.861 176.300 0.175 0.000 1.135 41 R CA 1.983 58.197 56.100 0.190 0.000 0.967 41 R CB -0.682 29.680 30.300 0.103 0.000 0.861 41 R HN 0.739 nan 8.270 nan 0.000 0.442 42 R N -0.260 120.311 120.500 0.119 0.000 2.115 42 R HA 0.011 4.363 4.340 0.020 0.000 0.226 42 R C 1.577 177.930 176.300 0.088 0.000 1.100 42 R CA 0.841 57.000 56.100 0.100 0.000 0.980 42 R CB -0.335 30.006 30.300 0.067 0.000 0.875 42 R HN -0.010 nan 8.270 nan 0.000 0.445 43 K N 0.917 121.348 120.400 0.052 0.000 2.057 43 K HA -0.148 4.184 4.320 0.020 0.000 0.207 43 K C 1.770 178.338 176.600 -0.054 0.000 1.049 43 K CA 1.518 57.782 56.287 -0.037 0.000 0.931 43 K CB -0.451 31.975 32.500 -0.124 0.000 0.714 43 K HN 0.342 nan 8.250 nan 0.000 0.440 44 W N 2.128 123.419 121.300 -0.015 0.000 2.355 44 W HA -0.176 4.496 4.660 0.019 0.000 0.309 44 W C 2.189 178.665 176.519 -0.072 0.000 1.206 44 W CA 0.884 58.206 57.345 -0.038 0.000 1.284 44 W CB -0.492 28.945 29.460 -0.038 0.000 1.145 44 W HN 0.159 nan 8.180 nan 0.000 0.502 45 N N 0.630 119.442 118.700 0.187 0.000 1.997 45 N HA -0.256 4.496 4.740 0.020 0.000 0.198 45 N C 1.641 177.170 175.510 0.032 0.000 1.063 45 N CA 2.013 55.078 53.050 0.026 0.000 0.860 45 N CB -1.195 37.384 38.487 0.154 0.000 1.063 45 N HN 0.101 nan 8.380 nan 0.000 0.424 46 K N 0.119 120.622 120.400 0.171 0.000 2.059 46 K HA -0.154 4.178 4.320 0.020 0.000 0.212 46 K C 1.802 178.465 176.600 0.105 0.000 1.050 46 K CA 1.842 58.243 56.287 0.190 0.000 0.927 46 K CB -0.353 32.207 32.500 0.100 0.000 0.714 46 K HN 0.131 nan 8.250 nan 0.000 0.447 47 T N 0.002 114.577 114.554 0.034 0.000 2.708 47 T HA -0.103 4.259 4.350 0.020 0.000 0.266 47 T C 1.760 176.472 174.700 0.020 0.000 1.037 47 T CA 1.517 63.616 62.100 -0.001 0.000 1.146 47 T CB -0.612 68.207 68.868 -0.081 0.000 0.865 47 T HN 0.592 nan 8.240 nan 0.000 0.435 48 G N 0.477 109.283 108.800 0.011 0.000 2.421 48 G HA2 -0.242 3.731 3.960 0.020 0.000 0.216 48 G HA3 -0.242 3.731 3.960 0.020 0.000 0.216 48 G C 1.187 176.063 174.900 -0.040 0.000 1.171 48 G CA 0.932 46.019 45.100 -0.022 0.000 0.775 48 G HN 0.598 nan 8.290 nan 0.000 0.543 49 H N 0.593 119.697 119.070 0.055 0.000 2.387 49 H HA 0.071 4.639 4.556 0.020 0.000 0.299 49 H C 2.870 178.213 175.328 0.026 0.000 1.099 49 H CA 1.009 57.078 56.048 0.036 0.000 1.315 49 H CB 0.092 29.872 29.762 0.030 0.000 1.380 49 H HN 0.444 nan 8.280 nan 0.000 0.513 50 A N 0.384 123.285 122.820 0.134 0.000 1.841 50 A HA -0.130 4.203 4.320 0.020 0.000 0.214 50 A C 2.560 180.176 177.584 0.053 0.000 1.195 50 A CA 1.631 53.713 52.037 0.076 0.000 0.611 50 A CB -0.814 18.215 19.000 0.049 0.000 0.835 50 A HN 0.226 nan 8.150 nan 0.000 0.443 51 V N 0.030 119.970 119.914 0.043 0.000 2.490 51 V HA -0.247 3.885 4.120 0.020 0.000 0.250 51 V C 2.620 178.737 176.094 0.037 0.000 1.061 51 V CA 2.201 64.521 62.300 0.034 0.000 1.064 51 V CB -0.880 30.962 31.823 0.032 0.000 0.670 51 V HN 0.492 nan 8.190 nan 0.000 0.461 52 R N 0.028 120.555 120.500 0.046 0.000 2.090 52 R HA -0.029 4.323 4.340 0.020 0.000 0.228 52 R C 2.480 178.809 176.300 0.048 0.000 1.110 52 R CA 1.276 57.404 56.100 0.047 0.000 0.973 52 R CB -0.553 29.781 30.300 0.057 0.000 0.869 52 R HN 0.522 nan 8.270 nan 0.000 0.440 53 A N 1.486 124.341 122.820 0.057 0.000 1.883 53 A HA -0.182 4.150 4.320 0.020 0.000 0.217 53 A C 2.130 179.731 177.584 0.028 0.000 1.186 53 A CA 1.383 53.446 52.037 0.043 0.000 0.624 53 A CB -0.597 18.430 19.000 0.045 0.000 0.822 53 A HN 0.199 nan 8.150 nan 0.000 0.444 54 I N -0.297 120.289 120.570 0.026 0.000 2.208 54 I HA -0.255 3.927 4.170 0.020 0.000 0.245 54 I C 2.685 178.811 176.117 0.016 0.000 1.097 54 I CA 1.238 62.548 61.300 0.018 0.000 1.363 54 I CB -0.797 37.213 38.000 0.017 0.000 1.051 54 I HN 0.412 nan 8.210 nan 0.000 0.413 55 G N 0.747 109.559 108.800 0.020 0.000 2.418 55 G HA2 -0.211 3.761 3.960 0.020 0.000 0.217 55 G HA3 -0.211 3.761 3.960 0.020 0.000 0.217 55 G C 1.822 176.729 174.900 0.012 0.000 1.158 55 G CA 0.363 45.473 45.100 0.017 0.000 0.771 55 G HN 0.319 nan 8.290 nan 0.000 0.545 56 R N -0.403 120.106 120.500 0.015 0.000 2.148 56 R HA 0.184 4.536 4.340 0.020 0.000 0.223 56 R C 2.422 178.724 176.300 0.003 0.000 1.088 56 R CA 0.398 56.504 56.100 0.009 0.000 0.985 56 R CB -0.269 30.039 30.300 0.014 0.000 0.880 56 R HN 0.336 nan 8.270 nan 0.000 0.451 57 L N -0.038 121.188 121.223 0.005 0.000 2.341 57 L HA 0.006 4.359 4.340 0.020 0.000 0.214 57 L C 1.296 178.165 176.870 -0.002 0.000 1.115 57 L CA 0.645 55.485 54.840 0.000 0.000 0.820 57 L CB 0.110 42.170 42.059 0.003 0.000 0.944 57 L HN 0.003 nan 8.230 nan 0.000 0.452 58 S N -0.454 115.247 115.700 0.001 0.000 2.840 58 S HA 0.028 4.510 4.470 0.020 0.000 0.235 58 S C 0.824 175.422 174.600 -0.003 0.000 0.968 58 S CA -0.064 58.138 58.200 0.002 0.000 1.026 58 S CB -0.214 62.991 63.200 0.008 0.000 0.788 58 S HN 0.270 nan 8.310 nan 0.000 0.487 59 S N 1.161 116.855 115.700 -0.010 0.000 2.617 59 S HA 0.560 5.042 4.470 0.020 0.000 0.259 59 S C 0.138 174.721 174.600 -0.027 0.000 1.301 59 S CA -0.349 57.839 58.200 -0.019 0.000 0.984 59 S CB -0.066 63.120 63.200 -0.023 0.000 0.954 59 S HN 0.476 nan 8.310 nan 0.000 0.572 60 L N 1.773 122.972 121.223 -0.040 0.000 0.735 60 L HA -0.124 4.229 4.340 0.020 0.000 0.364 60 L C -0.859 175.995 176.870 -0.027 0.000 1.004 60 L CA 0.160 54.965 54.840 -0.057 0.000 1.222 60 L CB -0.342 41.664 42.059 -0.089 0.000 0.325 60 L HN 0.875 nan 8.230 nan 0.000 0.197 61 E N 2.127 122.311 120.200 -0.026 0.000 6.912 61 E HA -0.054 4.308 4.350 0.020 0.000 0.189 61 E C -1.069 175.440 176.600 -0.151 0.000 1.039 61 E CA 0.330 56.684 56.400 -0.077 0.000 1.563 61 E CB -0.603 29.050 29.700 -0.077 0.000 0.928 61 E HN 0.655 nan 8.360 nan 0.000 0.296 62 N N -0.197 118.388 118.700 -0.192 0.000 6.915 62 N HA 0.025 4.777 4.740 0.020 0.000 0.101 62 N C -1.141 174.141 175.510 -0.379 0.000 0.926 62 N CA -0.294 52.535 53.050 -0.367 0.000 1.258 62 N CB 0.895 38.975 38.487 -0.678 0.000 1.306 62 N HN 0.060 nan 8.380 nan 0.000 1.197 63 V N 3.280 122.939 119.914 -0.425 0.000 2.368 63 V HA 0.331 4.463 4.120 0.020 0.000 0.266 63 V C -0.414 175.563 176.094 -0.195 0.000 1.045 63 V CA -0.320 61.772 62.300 -0.347 0.000 0.899 63 V CB -0.367 31.150 31.823 -0.509 0.000 1.006 63 V HN 0.463 nan 8.190 nan 0.000 0.470 64 Y N 5.217 125.554 120.300 0.062 0.000 2.404 64 Y HA 0.482 5.042 4.550 0.017 0.000 0.344 64 Y C 0.185 176.081 175.900 -0.006 0.000 0.995 64 Y CA -0.433 57.696 58.100 0.047 0.000 1.201 64 Y CB 0.817 39.306 38.460 0.049 0.000 1.151 64 Y HN 0.455 nan 8.280 nan 0.000 0.517 65 I N 4.782 125.329 120.570 -0.038 0.000 2.353 65 I HA 0.341 4.523 4.170 0.020 0.000 0.293 65 I C -0.136 175.911 176.117 -0.116 0.000 0.992 65 I CA -0.206 61.011 61.300 -0.139 0.000 1.268 65 I CB 0.835 38.614 38.000 -0.368 0.000 1.387 65 I HN 0.536 nan 8.210 nan 0.000 0.478 66 M N 4.249 123.819 119.600 -0.050 0.000 2.644 66 M HA 0.713 5.205 4.480 0.020 0.000 0.304 66 M C -0.392 175.874 176.300 -0.056 0.000 1.215 66 M CA -0.891 54.395 55.300 -0.024 0.000 0.871 66 M CB 2.119 34.725 32.600 0.010 0.000 1.740 66 M HN 0.600 nan 8.290 nan 0.000 0.464 67 A N 0.980 123.783 122.820 -0.029 0.000 2.340 67 A HA 0.452 4.784 4.320 0.020 0.000 0.268 67 A C -0.920 176.632 177.584 -0.054 0.000 1.100 67 A CA -0.171 51.833 52.037 -0.055 0.000 0.803 67 A CB 0.289 19.287 19.000 -0.004 0.000 1.043 67 A HN 0.746 nan 8.150 nan 0.000 0.488 68 D N 0.944 121.294 120.400 -0.083 0.000 2.420 68 D HA 0.230 4.882 4.640 0.020 0.000 0.255 68 D C 0.937 177.216 176.300 -0.036 0.000 1.185 68 D CA -0.450 53.518 54.000 -0.053 0.000 0.904 68 D CB 1.079 41.842 40.800 -0.062 0.000 1.102 68 D HN 0.575 nan 8.370 nan 0.000 0.534 69 K N 2.234 122.626 120.400 -0.013 0.000 2.097 69 K HA -0.147 4.185 4.320 0.020 0.000 0.205 69 K C 1.594 178.198 176.600 0.007 0.000 1.050 69 K CA 0.825 57.113 56.287 0.001 0.000 0.938 69 K CB 0.058 32.562 32.500 0.008 0.000 0.718 69 K HN 0.274 nan 8.250 nan 0.000 0.442 70 Q N 0.979 120.782 119.800 0.005 0.000 2.376 70 Q HA -0.094 4.258 4.340 0.020 0.000 0.211 70 Q C 0.482 176.491 176.000 0.015 0.000 0.986 70 Q CA 1.366 57.175 55.803 0.010 0.000 0.886 70 Q CB 0.181 28.924 28.738 0.008 0.000 0.927 70 Q HN 0.349 nan 8.270 nan 0.000 0.457 71 K N -0.587 119.821 120.400 0.012 0.000 2.734 71 K HA 0.085 4.417 4.320 0.020 0.000 0.200 71 K C -0.340 176.283 176.600 0.038 0.000 1.120 71 K CA -0.127 56.175 56.287 0.025 0.000 1.067 71 K CB 0.637 33.149 32.500 0.020 0.000 0.771 71 K HN 0.040 nan 8.250 nan 0.000 0.481 72 N N 1.328 120.051 118.700 0.038 0.000 2.701 72 N HA -0.204 4.548 4.740 0.020 0.000 0.250 72 N C -0.497 175.077 175.510 0.107 0.000 1.046 72 N CA 1.268 54.361 53.050 0.071 0.000 0.733 72 N CB -0.662 37.879 38.487 0.089 0.000 0.973 72 N HN 0.581 nan 8.380 nan 0.000 0.541 73 G N -1.398 107.382 108.800 -0.035 0.000 2.870 73 G HA2 0.687 4.659 3.960 0.020 0.000 0.299 73 G HA3 0.687 4.659 3.960 0.020 0.000 0.299 73 G C -0.741 173.849 174.900 -0.517 0.000 1.324 73 G CA -0.289 44.629 45.100 -0.303 0.000 0.808 73 G HN 0.521 nan 8.290 nan 0.000 0.535 74 I N -2.200 117.886 120.570 -0.807 0.000 2.957 74 I HA 0.876 5.059 4.170 0.020 0.000 0.310 74 I C -0.470 175.474 176.117 -0.289 0.000 1.063 74 I CA -1.296 59.678 61.300 -0.544 0.000 1.033 74 I CB 2.400 39.969 38.000 -0.717 0.000 1.230 74 I HN 0.756 nan 8.210 nan 0.000 0.447 75 K N 3.011 123.325 120.400 -0.144 0.000 2.400 75 K HA 1.017 5.349 4.320 0.020 0.000 0.246 75 K C -1.317 175.302 176.600 0.031 0.000 0.995 75 K CA -0.976 55.296 56.287 -0.025 0.000 0.840 75 K CB 2.282 34.790 32.500 0.013 0.000 1.293 75 K HN 1.088 nan 8.250 nan 0.000 0.445 76 A N 1.114 124.003 122.820 0.116 0.000 2.610 76 A HA 0.643 4.975 4.320 0.020 0.000 0.291 76 A C -2.024 175.693 177.584 0.220 0.000 1.086 76 A CA -0.933 51.211 52.037 0.178 0.000 0.677 76 A CB 1.499 20.628 19.000 0.215 0.000 1.278 76 A HN 1.004 nan 8.150 nan 0.000 0.414 77 N N -1.014 117.839 118.700 0.255 0.000 2.504 77 N HA 0.812 5.565 4.740 0.020 0.000 0.268 77 N C -0.854 174.831 175.510 0.291 0.000 1.184 77 N CA -0.468 52.649 53.050 0.112 0.000 0.875 77 N CB 1.410 39.858 38.487 -0.065 0.000 1.630 77 N HN 1.383 nan 8.380 nan 0.000 0.486 78 F N -2.441 117.498 119.950 -0.019 0.000 2.858 78 F HA 0.725 5.265 4.527 0.022 0.000 0.319 78 F C -1.845 173.970 175.800 0.025 0.000 1.166 78 F CA -1.307 56.711 58.000 0.030 0.000 0.899 78 F CB 1.266 40.264 39.000 -0.004 0.000 1.332 78 F HN 0.632 nan 8.300 nan 0.000 0.461 79 K N 1.587 122.086 120.400 0.165 0.000 2.375 79 K HA 0.808 5.141 4.320 0.020 0.000 0.249 79 K C -1.903 174.729 176.600 0.053 0.000 0.942 79 K CA -0.861 55.438 56.287 0.019 0.000 0.806 79 K CB 2.792 35.289 32.500 -0.005 0.000 1.227 79 K HN 0.623 nan 8.250 nan 0.000 0.430 80 I N 2.320 122.861 120.570 -0.048 0.000 2.465 80 I HA 0.312 4.494 4.170 0.020 0.000 0.291 80 I C -0.407 175.571 176.117 -0.231 0.000 1.014 80 I CA -0.839 60.386 61.300 -0.125 0.000 1.093 80 I CB 1.775 39.696 38.000 -0.132 0.000 1.267 80 I HN 0.672 nan 8.210 nan 0.000 0.431 81 R N 5.494 125.864 120.500 -0.217 0.000 2.204 81 R HA 0.340 4.692 4.340 0.020 0.000 0.341 81 R C -0.571 175.616 176.300 -0.189 0.000 1.035 81 R CA -0.637 55.371 56.100 -0.153 0.000 0.887 81 R CB 0.652 30.906 30.300 -0.078 0.000 1.114 81 R HN 0.459 nan 8.270 nan 0.000 0.473 82 H N 2.546 121.636 119.070 0.033 0.000 2.723 82 H HA 0.135 4.705 4.556 0.022 0.000 0.294 82 H C 0.012 175.365 175.328 0.041 0.000 1.079 82 H CA -0.467 55.613 56.048 0.054 0.000 1.411 82 H CB 0.789 30.608 29.762 0.095 0.000 1.439 82 H HN 0.326 nan 8.280 nan 0.000 0.474 83 N N 3.532 122.308 118.700 0.127 0.000 2.483 83 N HA 0.066 4.818 4.740 0.020 0.000 0.264 83 N C 0.330 175.897 175.510 0.096 0.000 1.197 83 N CA 0.096 53.198 53.050 0.087 0.000 0.927 83 N CB 1.101 39.623 38.487 0.059 0.000 1.065 83 N HN 0.476 nan 8.380 nan 0.000 0.461 84 I N 1.430 122.044 120.570 0.074 0.000 2.365 84 I HA 0.078 4.260 4.170 0.020 0.000 0.291 84 I C 0.852 177.002 176.117 0.054 0.000 1.004 84 I CA -0.662 60.677 61.300 0.064 0.000 1.311 84 I CB 0.903 38.936 38.000 0.054 0.000 1.401 84 I HN 0.132 nan 8.210 nan 0.000 0.491 85 E N 5.936 126.169 120.200 0.055 0.000 2.406 85 E HA -0.013 4.349 4.350 0.020 0.000 0.258 85 E C -0.450 176.172 176.600 0.038 0.000 1.043 85 E CA 0.696 57.125 56.400 0.049 0.000 0.929 85 E CB 0.774 30.506 29.700 0.054 0.000 0.969 85 E HN 0.636 nan 8.360 nan 0.000 0.462 86 D N 1.264 121.684 120.400 0.032 0.000 1.702 86 D HA -0.103 4.549 4.640 0.020 0.000 0.239 86 D C 0.261 176.576 176.300 0.024 0.000 0.991 86 D CA 1.531 55.546 54.000 0.025 0.000 1.282 86 D CB -1.072 39.742 40.800 0.023 0.000 1.442 86 D HN 0.711 nan 8.370 nan 0.000 0.729 87 G N -0.530 108.286 108.800 0.028 0.000 2.306 87 G HA2 0.616 4.588 3.960 0.020 0.000 0.340 87 G HA3 0.616 4.588 3.960 0.020 0.000 0.340 87 G C 0.005 174.923 174.900 0.030 0.000 1.630 87 G CA 0.639 45.754 45.100 0.026 0.000 0.937 87 G HN 1.240 nan 8.290 nan 0.000 0.693 88 G N -1.750 107.068 108.800 0.030 0.000 2.408 88 G HA2 0.489 4.461 3.960 0.020 0.000 0.682 88 G HA3 0.489 4.461 3.960 0.020 0.000 0.682 88 G C -1.135 173.790 174.900 0.041 0.000 1.303 88 G CA 0.324 45.445 45.100 0.034 0.000 0.966 88 G HN 1.926 nan 8.290 nan 0.000 0.560 89 V N 0.553 120.493 119.914 0.044 0.000 2.567 89 V HA 0.560 4.692 4.120 0.020 0.000 0.298 89 V C -0.094 176.037 176.094 0.063 0.000 1.047 89 V CA -0.489 61.842 62.300 0.050 0.000 0.880 89 V CB 1.596 33.436 31.823 0.029 0.000 1.009 89 V HN 1.059 nan 8.190 nan 0.000 0.429 90 Q N 4.463 124.326 119.800 0.105 0.000 2.307 90 Q HA 0.516 4.869 4.340 0.020 0.000 0.259 90 Q C -1.103 174.970 176.000 0.122 0.000 0.998 90 Q CA 0.281 56.164 55.803 0.134 0.000 0.923 90 Q CB 1.005 29.854 28.738 0.185 0.000 1.196 90 Q HN 0.709 nan 8.270 nan 0.000 0.416 91 L N 3.057 124.287 121.223 0.012 0.000 2.312 91 L HA 0.722 5.074 4.340 0.020 0.000 0.281 91 L C -0.401 176.271 176.870 -0.330 0.000 1.070 91 L CA -0.739 53.984 54.840 -0.195 0.000 0.805 91 L CB 1.415 43.283 42.059 -0.318 0.000 1.174 91 L HN 0.770 nan 8.230 nan 0.000 0.434 92 A N 3.841 126.399 122.820 -0.436 0.000 2.340 92 A HA 0.592 4.924 4.320 0.020 0.000 0.297 92 A C -1.401 175.845 177.584 -0.564 0.000 1.195 92 A CA -0.416 51.260 52.037 -0.602 0.000 0.769 92 A CB 0.322 18.984 19.000 -0.564 0.000 1.163 92 A HN 0.539 nan 8.150 nan 0.000 0.472 93 Y N 1.768 121.920 120.300 -0.247 0.000 2.365 93 Y HA 0.438 4.999 4.550 0.019 0.000 0.340 93 Y C 0.472 176.152 175.900 -0.368 0.000 1.016 93 Y CA 0.099 58.075 58.100 -0.207 0.000 1.196 93 Y CB 0.561 38.983 38.460 -0.062 0.000 1.167 93 Y HN 0.692 nan 8.280 nan 0.000 0.509 94 H N 2.154 120.897 119.070 -0.544 0.000 2.458 94 H HA 0.425 4.994 4.556 0.022 0.000 0.330 94 H C -1.387 173.563 175.328 -0.630 0.000 1.111 94 H CA -0.943 54.728 56.048 -0.627 0.000 1.245 94 H CB 0.733 29.696 29.762 -1.332 0.000 1.456 94 H HN 0.552 nan 8.280 nan 0.000 0.488 95 Y N 1.075 121.397 120.300 0.036 0.000 2.338 95 Y HA 0.278 4.841 4.550 0.022 0.000 0.333 95 Y C -0.162 175.808 175.900 0.117 0.000 0.968 95 Y CA -0.698 57.459 58.100 0.095 0.000 1.123 95 Y CB 1.763 40.303 38.460 0.134 0.000 1.165 95 Y HN 0.537 nan 8.280 nan 0.000 0.452 96 Q N 2.842 122.799 119.800 0.261 0.000 2.375 96 Q HA 0.646 4.999 4.340 0.020 0.000 0.271 96 Q C -1.776 174.329 176.000 0.174 0.000 1.074 96 Q CA -1.061 54.882 55.803 0.232 0.000 0.808 96 Q CB 1.844 30.752 28.738 0.284 0.000 1.327 96 Q HN 0.716 nan 8.270 nan 0.000 0.441 97 Q N 2.167 122.054 119.800 0.145 0.000 2.285 97 Q HA 0.501 4.853 4.340 0.020 0.000 0.269 97 Q C -1.362 174.686 176.000 0.079 0.000 1.030 97 Q CA -0.569 55.286 55.803 0.085 0.000 0.788 97 Q CB 2.115 30.904 28.738 0.083 0.000 1.266 97 Q HN 0.509 nan 8.270 nan 0.000 0.438 98 N N 0.882 119.575 118.700 -0.013 0.000 2.335 98 N HA 0.727 5.480 4.740 0.020 0.000 0.304 98 N C -1.047 174.468 175.510 0.009 0.000 1.135 98 N CA -0.452 52.600 53.050 0.002 0.000 0.817 98 N CB 2.222 40.615 38.487 -0.157 0.000 1.294 98 N HN 0.465 nan 8.380 nan 0.000 0.497 99 T N 1.267 115.956 114.554 0.225 0.000 3.041 99 T HA 0.356 4.718 4.350 0.020 0.000 0.321 99 T C -2.850 172.080 174.700 0.385 0.000 1.184 99 T CA -0.875 61.377 62.100 0.254 0.000 1.050 99 T CB 2.469 71.435 68.868 0.163 0.000 1.159 99 T HN 0.209 nan 8.240 nan 0.000 0.469 100 P HA 0.319 nan 4.420 nan 0.000 0.268 100 P C 0.471 177.883 177.300 0.186 0.000 1.205 100 P CA -0.219 63.036 63.100 0.258 0.000 0.771 100 P CB 0.628 32.433 31.700 0.176 0.000 0.858 101 I N 0.764 121.426 120.570 0.152 0.000 2.480 101 I HA 0.025 4.207 4.170 0.020 0.000 0.251 101 I C 1.609 177.771 176.117 0.076 0.000 1.124 101 I CA 0.830 62.193 61.300 0.105 0.000 1.444 101 I CB -0.476 37.572 38.000 0.080 0.000 1.098 101 I HN 0.440 nan 8.210 nan 0.000 0.428 102 G N -0.025 108.815 108.800 0.066 0.000 2.508 102 G HA2 0.071 4.043 3.960 0.020 0.000 0.278 102 G HA3 0.071 4.043 3.960 0.020 0.000 0.278 102 G C -0.053 174.875 174.900 0.046 0.000 1.389 102 G CA -0.127 45.001 45.100 0.047 0.000 1.050 102 G HN 0.088 nan 8.290 nan 0.000 0.522 103 D N -1.002 119.418 120.400 0.034 0.000 2.469 103 D HA 0.175 4.827 4.640 0.020 0.000 0.213 103 D C 1.418 177.733 176.300 0.024 0.000 1.135 103 D CA 0.035 54.054 54.000 0.031 0.000 0.834 103 D CB 0.681 41.496 40.800 0.026 0.000 1.009 103 D HN 0.409 nan 8.370 nan 0.000 0.507 104 G N 1.576 110.387 108.800 0.018 0.000 2.653 104 G HA2 0.361 4.333 3.960 0.020 0.000 0.265 104 G HA3 0.361 4.333 3.960 0.020 0.000 0.265 104 G C -2.228 172.677 174.900 0.009 0.000 1.237 104 G CA -0.635 44.470 45.100 0.008 0.000 0.946 104 G HN -0.068 nan 8.290 nan 0.000 0.522 105 P HA 0.389 nan 4.420 nan 0.000 0.271 105 P C -0.737 176.558 177.300 -0.008 0.000 1.218 105 P CA -0.328 62.772 63.100 0.000 0.000 0.780 105 P CB 1.296 32.991 31.700 -0.008 0.000 0.901 106 V N 3.115 123.032 119.914 0.005 0.000 2.760 106 V HA 0.250 4.382 4.120 0.020 0.000 0.309 106 V C -0.151 175.955 176.094 0.021 0.000 1.077 106 V CA -0.780 61.521 62.300 0.002 0.000 0.910 106 V CB 2.114 33.977 31.823 0.067 0.000 1.008 106 V HN 0.371 nan 8.190 nan 0.000 0.424 107 L N 5.265 126.482 121.223 -0.010 0.000 2.385 107 L HA 0.371 4.723 4.340 0.020 0.000 0.281 107 L C -0.432 176.483 176.870 0.075 0.000 1.106 107 L CA -0.029 54.804 54.840 -0.012 0.000 0.856 107 L CB 0.355 42.362 42.059 -0.086 0.000 1.186 107 L HN 0.405 nan 8.230 nan 0.000 0.453 108 L N 6.821 128.076 121.223 0.055 0.000 2.260 108 L HA 0.399 4.751 4.340 0.020 0.000 0.289 108 L C -1.845 175.075 176.870 0.084 0.000 1.057 108 L CA -1.755 53.124 54.840 0.066 0.000 0.811 108 L CB 1.073 43.157 42.059 0.042 0.000 1.184 108 L HN 0.392 nan 8.230 nan 0.000 0.429 109 P HA 0.254 nan 4.420 nan 0.000 0.281 109 P C -1.012 176.494 177.300 0.343 0.000 1.249 109 P CA -0.610 62.708 63.100 0.363 0.000 0.810 109 P CB 1.388 33.350 31.700 0.438 0.000 1.008 110 D N 0.558 121.225 120.400 0.444 0.000 2.383 110 D HA 0.137 4.789 4.640 0.020 0.000 0.248 110 D C 0.166 176.572 176.300 0.177 0.000 1.170 110 D CA -0.055 54.058 54.000 0.189 0.000 0.977 110 D CB 0.121 40.983 40.800 0.105 0.000 1.120 110 D HN 0.243 nan 8.370 nan 0.000 0.481 111 N N 1.569 120.334 118.700 0.109 0.000 2.359 111 N HA 0.022 4.774 4.740 0.020 0.000 0.261 111 N C 0.068 175.670 175.510 0.154 0.000 1.267 111 N CA 0.712 53.822 53.050 0.100 0.000 0.864 111 N CB 0.022 38.565 38.487 0.093 0.000 1.063 111 N HN 0.438 nan 8.380 nan 0.000 0.474 112 H N -0.555 118.547 119.070 0.052 0.000 2.883 112 H HA 0.405 4.971 4.556 0.017 0.000 0.277 112 H C -1.357 174.004 175.328 0.055 0.000 1.451 112 H CA -0.879 55.164 56.048 -0.009 0.000 1.157 112 H CB 0.684 30.352 29.762 -0.158 0.000 1.851 112 H HN 0.476 nan 8.280 nan 0.000 0.566 113 Y N -0.328 119.945 120.300 -0.046 0.000 2.588 113 Y HA 0.680 5.229 4.550 -0.002 0.000 0.343 113 Y C -1.732 174.074 175.900 -0.155 0.000 1.065 113 Y CA -1.479 56.469 58.100 -0.253 0.000 1.038 113 Y CB 1.437 39.573 38.460 -0.540 0.000 1.297 113 Y HN 0.535 nan 8.280 nan 0.000 0.467 114 L N 2.608 123.818 121.223 -0.022 0.000 2.295 114 L HA 0.567 4.919 4.340 0.020 0.000 0.285 114 L C -0.072 176.794 176.870 -0.006 0.000 1.035 114 L CA -0.841 53.955 54.840 -0.074 0.000 0.806 114 L CB 1.906 43.897 42.059 -0.114 0.000 1.214 114 L HN 0.809 nan 8.230 nan 0.000 0.426 115 S N 1.441 117.143 115.700 0.003 0.000 2.451 115 S HA 0.590 5.072 4.470 0.020 0.000 0.301 115 S C -0.513 174.069 174.600 -0.029 0.000 1.116 115 S CA -0.332 57.876 58.200 0.014 0.000 1.093 115 S CB 1.320 64.573 63.200 0.089 0.000 1.017 115 S HN 0.660 nan 8.310 nan 0.000 0.482 116 T N 3.828 118.352 114.554 -0.050 0.000 2.912 116 T HA 0.490 4.853 4.350 0.020 0.000 0.299 116 T C -1.608 173.090 174.700 -0.002 0.000 1.052 116 T CA -0.525 61.558 62.100 -0.028 0.000 0.996 116 T CB 1.467 70.284 68.868 -0.086 0.000 1.070 116 T HN 0.670 nan 8.240 nan 0.000 0.465 117 Q N 2.350 122.189 119.800 0.064 0.000 2.331 117 Q HA 0.616 4.968 4.340 0.020 0.000 0.267 117 Q C -0.933 175.107 176.000 0.067 0.000 1.006 117 Q CA -0.729 55.122 55.803 0.079 0.000 0.818 117 Q CB 2.177 31.004 28.738 0.148 0.000 1.276 117 Q HN 0.617 nan 8.270 nan 0.000 0.450 118 S N 1.973 117.687 115.700 0.022 0.000 2.578 118 S HA 0.623 5.105 4.470 0.020 0.000 0.301 118 S C -0.869 173.731 174.600 0.001 0.000 1.091 118 S CA -0.766 57.433 58.200 -0.001 0.000 1.032 118 S CB 0.922 64.113 63.200 -0.015 0.000 1.064 118 S HN 0.277 nan 8.310 nan 0.000 0.508 119 K N 2.178 122.568 120.400 -0.016 0.000 2.615 119 K HA 0.434 4.766 4.320 0.020 0.000 0.249 119 K C -1.769 174.799 176.600 -0.053 0.000 0.977 119 K CA -0.455 55.820 56.287 -0.020 0.000 0.833 119 K CB 1.440 33.954 32.500 0.024 0.000 1.208 119 K HN 0.332 nan 8.250 nan 0.000 0.443 120 L N 1.559 122.710 121.223 -0.120 0.000 2.334 120 L HA 0.624 4.976 4.340 0.020 0.000 0.275 120 L C 0.581 177.414 176.870 -0.062 0.000 1.036 120 L CA 0.066 54.785 54.840 -0.202 0.000 0.807 120 L CB 1.612 43.306 42.059 -0.608 0.000 1.231 120 L HN 0.862 nan 8.230 nan 0.000 0.438 121 S N 0.826 116.575 115.700 0.081 0.000 2.672 121 S HA 0.768 5.250 4.470 0.020 0.000 0.271 121 S C -1.385 173.315 174.600 0.167 0.000 1.171 121 S CA -1.124 57.184 58.200 0.179 0.000 0.817 121 S CB 1.987 65.240 63.200 0.088 0.000 1.150 121 S HN 0.311 nan 8.310 nan 0.000 0.478 122 K N 0.773 121.236 120.400 0.104 0.000 2.328 122 K HA 0.511 4.844 4.320 0.020 0.000 0.246 122 K C -1.653 175.068 176.600 0.201 0.000 0.955 122 K CA -0.551 55.783 56.287 0.079 0.000 0.817 122 K CB 1.735 34.209 32.500 -0.043 0.000 1.208 122 K HN 0.788 nan 8.250 nan 0.000 0.432 123 D N 3.245 123.894 120.400 0.416 0.000 2.347 123 D HA 0.157 4.810 4.640 0.020 0.000 0.235 123 D C -1.429 174.903 176.300 0.053 0.000 1.149 123 D CA -2.189 51.877 54.000 0.110 0.000 0.850 123 D CB 1.217 41.973 40.800 -0.074 0.000 1.061 123 D HN 0.078 nan 8.370 nan 0.000 0.487 124 P HA -0.134 nan 4.420 nan 0.000 0.220 124 P C 0.320 177.611 177.300 -0.015 0.000 1.144 124 P CA 0.777 63.887 63.100 0.017 0.000 0.800 124 P CB 0.464 32.170 31.700 0.009 0.000 0.772 125 N N -0.556 118.115 118.700 -0.049 0.000 2.280 125 N HA 0.010 4.762 4.740 0.020 0.000 0.192 125 N C 0.331 175.776 175.510 -0.108 0.000 1.109 125 N CA 0.344 53.355 53.050 -0.064 0.000 0.855 125 N CB -0.091 38.360 38.487 -0.059 0.000 0.974 125 N HN 0.205 nan 8.380 nan 0.000 0.482 126 E N 1.083 121.170 120.200 -0.190 0.000 2.115 126 E HA 0.188 4.550 4.350 0.020 0.000 0.282 126 E C 0.470 176.979 176.600 -0.152 0.000 0.987 126 E CA -0.052 56.158 56.400 -0.316 0.000 0.797 126 E CB 0.700 29.855 29.700 -0.907 0.000 1.086 126 E HN -0.065 nan 8.360 nan 0.000 0.397 127 K N 3.233 123.588 120.400 -0.074 0.000 2.356 127 K HA 0.154 4.486 4.320 0.020 0.000 0.195 127 K C 0.265 176.890 176.600 0.041 0.000 1.037 127 K CA 0.138 56.424 56.287 -0.003 0.000 1.014 127 K CB 0.366 32.862 32.500 -0.005 0.000 0.815 127 K HN 0.340 nan 8.250 nan 0.000 0.507 128 R N 1.624 122.145 120.500 0.036 0.000 2.615 128 R HA 0.030 4.383 4.340 0.020 0.000 0.270 128 R C -0.120 176.325 176.300 0.242 0.000 1.081 128 R CA -0.431 55.733 56.100 0.106 0.000 1.154 128 R CB 0.324 30.675 30.300 0.086 0.000 1.063 128 R HN -0.066 nan 8.270 nan 0.000 0.519 129 D N 2.451 123.006 120.400 0.260 0.000 2.363 129 D HA -0.010 4.643 4.640 0.020 0.000 0.263 129 D C -0.454 176.160 176.300 0.524 0.000 1.258 129 D CA 0.543 54.763 54.000 0.367 0.000 0.907 129 D CB 0.209 41.199 40.800 0.316 0.000 1.107 129 D HN 0.498 nan 8.370 nan 0.000 0.495 130 H N 1.667 120.818 119.070 0.135 0.000 2.960 130 H HA 0.613 5.181 4.556 0.020 0.000 0.338 130 H C -1.390 173.462 175.328 -0.794 0.000 1.261 130 H CA -1.233 54.689 56.048 -0.210 0.000 1.136 130 H CB 1.247 30.942 29.762 -0.110 0.000 1.875 130 H HN 0.385 nan 8.280 nan 0.000 0.550 131 M N 2.110 121.206 119.600 -0.840 0.000 2.277 131 M HA 0.396 4.888 4.480 0.020 0.000 0.282 131 M C -2.082 174.132 176.300 -0.143 0.000 1.074 131 M CA -0.742 54.161 55.300 -0.661 0.000 0.954 131 M CB 2.076 34.092 32.600 -0.974 0.000 1.672 131 M HN 0.380 nan 8.290 nan 0.000 0.471 132 V N 5.049 124.944 119.914 -0.032 0.000 2.481 132 V HA 0.590 4.722 4.120 0.020 0.000 0.286 132 V C -0.815 175.289 176.094 0.017 0.000 1.042 132 V CA -0.684 61.623 62.300 0.012 0.000 0.928 132 V CB 1.487 33.330 31.823 0.033 0.000 0.986 132 V HN 0.748 nan 8.190 nan 0.000 0.462 133 L N 6.006 127.244 121.223 0.024 0.000 2.410 133 L HA 0.739 5.091 4.340 0.020 0.000 0.270 133 L C -1.233 175.615 176.870 -0.036 0.000 0.983 133 L CA -0.510 54.350 54.840 0.033 0.000 0.822 133 L CB 1.745 43.910 42.059 0.177 0.000 1.285 133 L HN 0.602 nan 8.230 nan 0.000 0.409 134 L N 4.274 125.458 121.223 -0.066 0.000 2.349 134 L HA 0.647 4.999 4.340 0.020 0.000 0.278 134 L C -0.981 175.757 176.870 -0.219 0.000 0.996 134 L CA 0.168 54.910 54.840 -0.163 0.000 0.825 134 L CB 1.591 43.583 42.059 -0.112 0.000 1.243 134 L HN 0.735 nan 8.230 nan 0.000 0.412 135 E N 4.467 124.445 120.200 -0.370 0.000 2.266 135 E HA 0.446 4.809 4.350 0.020 0.000 0.268 135 E C -1.731 174.554 176.600 -0.525 0.000 0.879 135 E CA -0.481 55.742 56.400 -0.296 0.000 0.762 135 E CB 2.179 31.800 29.700 -0.133 0.000 1.199 135 E HN 0.471 nan 8.360 nan 0.000 0.422 136 F N 1.706 121.669 119.950 0.022 0.000 2.500 136 F HA 0.300 4.841 4.527 0.023 0.000 0.349 136 F C -0.387 175.418 175.800 0.010 0.000 1.127 136 F CA -0.867 57.156 58.000 0.039 0.000 0.998 136 F CB 1.393 40.423 39.000 0.050 0.000 1.237 136 F HN 0.089 nan 8.300 nan 0.000 0.439 137 V N 2.402 122.408 119.914 0.154 0.000 2.435 137 V HA 0.666 4.798 4.120 0.020 0.000 0.290 137 V C -0.178 175.946 176.094 0.049 0.000 1.030 137 V CA -0.436 61.900 62.300 0.061 0.000 0.881 137 V CB 1.867 33.696 31.823 0.010 0.000 0.983 137 V HN 0.750 nan 8.190 nan 0.000 0.445 138 T N 3.155 117.697 114.554 -0.020 0.000 2.916 138 T HA 0.696 5.058 4.350 0.020 0.000 0.298 138 T C -0.157 174.412 174.700 -0.218 0.000 1.031 138 T CA -0.338 61.711 62.100 -0.084 0.000 0.993 138 T CB 1.833 70.681 68.868 -0.033 0.000 1.045 138 T HN 0.958 nan 8.240 nan 0.000 0.454 139 A N 1.924 124.498 122.820 -0.410 0.000 2.316 139 A HA 0.967 5.299 4.320 0.020 0.000 0.284 139 A C 0.197 177.475 177.584 -0.510 0.000 1.115 139 A CA -0.208 51.464 52.037 -0.609 0.000 0.812 139 A CB 0.332 18.516 19.000 -1.360 0.000 1.064 139 A HN 1.345 nan 8.150 nan 0.000 0.489 140 A N -0.436 121.991 122.820 -0.655 0.000 2.493 140 A HA 0.783 5.115 4.320 0.020 0.000 0.300 140 A C 0.502 177.556 177.584 -0.884 0.000 1.152 140 A CA 0.015 51.625 52.037 -0.711 0.000 0.643 140 A CB -0.056 18.546 19.000 -0.664 0.000 1.316 140 A HN 2.612 nan 8.150 nan 0.000 0.469 141 G N -1.435 107.063 108.800 -0.504 0.000 2.201 141 G HA2 -0.069 3.903 3.960 0.020 0.000 0.212 141 G HA3 -0.069 3.903 3.960 0.020 0.000 0.212 141 G C -0.057 174.848 174.900 0.007 0.000 0.994 141 G CA 0.174 45.212 45.100 -0.104 0.000 0.644 141 G HN 1.059 nan 8.290 nan 0.000 0.508 142 I N 2.350 122.898 120.570 -0.037 0.000 2.474 142 I HA 0.494 4.676 4.170 0.020 0.000 0.294 142 I C 0.960 177.182 176.117 0.175 0.000 1.005 142 I CA -0.417 60.900 61.300 0.029 0.000 1.113 142 I CB 2.038 39.986 38.000 -0.085 0.000 1.289 142 I HN 0.246 nan 8.210 nan 0.000 0.436 161 K N 0.601 120.985 120.400 -0.027 0.000 2.067 161 K HA 0.137 4.470 4.320 0.020 0.000 0.203 161 K C 1.580 178.169 176.600 -0.018 0.000 1.048 161 K CA 1.113 57.384 56.287 -0.026 0.000 0.954 161 K CB -0.771 31.709 32.500 -0.034 0.000 0.737 161 K HN 0.592 nan 8.250 nan 0.000 0.444 162 G N 0.761 109.559 108.800 -0.003 0.000 2.990 162 G HA2 -0.175 3.798 3.960 0.020 0.000 0.206 162 G HA3 -0.175 3.798 3.960 0.020 0.000 0.206 162 G C 0.933 175.924 174.900 0.151 0.000 1.169 162 G CA 0.169 45.297 45.100 0.046 0.000 0.819 162 G HN 0.465 nan 8.290 nan 0.000 0.517 163 E N 0.198 120.456 120.200 0.096 0.000 2.127 163 E HA -0.004 4.358 4.350 0.020 0.000 0.191 163 E C 1.968 178.661 176.600 0.154 0.000 0.964 163 E CA 0.154 56.641 56.400 0.145 0.000 0.832 163 E CB 0.012 29.744 29.700 0.054 0.000 0.790 163 E HN 0.486 nan 8.360 nan 0.000 0.465 164 E N 0.550 120.784 120.200 0.056 0.000 2.331 164 E HA -0.163 4.200 4.350 0.020 0.000 0.199 164 E C 1.984 178.567 176.600 -0.029 0.000 1.008 164 E CA 0.508 56.918 56.400 0.017 0.000 0.843 164 E CB 0.015 29.703 29.700 -0.020 0.000 0.761 164 E HN 0.374 nan 8.360 nan 0.000 0.507 165 L N -0.544 120.629 121.223 -0.082 0.000 2.275 165 L HA -0.106 4.246 4.340 0.020 0.000 0.215 165 L C 0.926 177.573 176.870 -0.372 0.000 1.119 165 L CA 0.755 55.389 54.840 -0.344 0.000 0.790 165 L CB -0.006 41.685 42.059 -0.613 0.000 0.919 165 L HN 0.086 nan 8.230 nan 0.000 0.443 166 F N -1.103 118.881 119.950 0.055 0.000 2.963 166 F HA 0.119 4.660 4.527 0.023 0.000 0.321 166 F C 1.791 177.656 175.800 0.108 0.000 1.234 166 F CA -0.205 57.866 58.000 0.119 0.000 1.296 166 F CB -0.359 38.688 39.000 0.078 0.000 0.981 166 F HN -0.054 nan 8.300 nan 0.000 0.507 167 T N -3.068 111.586 114.554 0.167 0.000 2.937 167 T HA 0.235 4.597 4.350 0.020 0.000 0.260 167 T C 1.388 176.159 174.700 0.119 0.000 1.051 167 T CA 0.811 62.983 62.100 0.120 0.000 1.141 167 T CB -0.131 68.773 68.868 0.060 0.000 0.879 167 T HN 0.291 nan 8.240 nan 0.000 0.459 168 G N 0.768 109.641 108.800 0.122 0.000 3.122 168 G HA2 0.554 4.526 3.960 0.020 0.000 0.180 168 G HA3 0.554 4.526 3.960 0.020 0.000 0.180 168 G C -1.013 173.987 174.900 0.167 0.000 1.279 168 G CA -0.666 44.506 45.100 0.120 0.000 0.987 168 G HN 0.234 nan 8.290 nan 0.000 0.589 169 V N 0.510 120.501 119.914 0.128 0.000 2.488 169 V HA 0.360 4.492 4.120 0.020 0.000 0.277 169 V C -0.136 176.039 176.094 0.136 0.000 1.046 169 V CA -0.257 62.116 62.300 0.122 0.000 0.986 169 V CB 1.029 32.889 31.823 0.062 0.000 0.989 169 V HN 0.345 nan 8.190 nan 0.000 0.475 170 V N 8.171 128.209 119.914 0.207 0.000 2.384 170 V HA 0.373 4.505 4.120 0.020 0.000 0.287 170 V C -2.149 174.042 176.094 0.162 0.000 1.020 170 V CA -2.015 60.434 62.300 0.249 0.000 0.850 170 V CB 1.867 33.973 31.823 0.471 0.000 0.987 170 V HN 0.729 nan 8.190 nan 0.000 0.436 171 P HA 0.246 nan 4.420 nan 0.000 0.267 171 P C -0.720 176.613 177.300 0.054 0.000 1.205 171 P CA 0.312 63.437 63.100 0.043 0.000 0.765 171 P CB 0.861 32.583 31.700 0.037 0.000 0.828 172 I N 3.744 124.317 120.570 0.005 0.000 2.493 172 I HA 0.432 4.614 4.170 0.020 0.000 0.298 172 I C 0.240 176.351 176.117 -0.010 0.000 0.998 172 I CA -0.985 60.328 61.300 0.022 0.000 1.137 172 I CB 1.744 39.749 38.000 0.008 0.000 1.310 172 I HN 0.138 nan 8.210 nan 0.000 0.445 173 L N 6.128 127.357 121.223 0.011 0.000 2.409 173 L HA 0.596 4.949 4.340 0.020 0.000 0.272 173 L C -1.131 175.771 176.870 0.054 0.000 0.980 173 L CA -0.700 54.148 54.840 0.013 0.000 0.826 173 L CB 2.350 44.415 42.059 0.010 0.000 1.268 173 L HN 0.269 nan 8.230 nan 0.000 0.407 174 V N 2.769 122.740 119.914 0.095 0.000 2.487 174 V HA 0.430 4.562 4.120 0.020 0.000 0.298 174 V C -0.601 175.594 176.094 0.169 0.000 1.028 174 V CA -0.645 61.758 62.300 0.172 0.000 0.860 174 V CB 2.022 34.053 31.823 0.348 0.000 0.991 174 V HN 0.675 nan 8.190 nan 0.000 0.427 175 E N 3.859 124.133 120.200 0.124 0.000 2.191 175 E HA 0.550 4.912 4.350 0.020 0.000 0.263 175 E C -1.471 175.179 176.600 0.082 0.000 0.881 175 E CA -0.803 55.658 56.400 0.102 0.000 0.757 175 E CB 2.628 32.365 29.700 0.063 0.000 1.147 175 E HN 0.413 nan 8.360 nan 0.000 0.414 176 L N 3.154 124.426 121.223 0.083 0.000 2.341 176 L HA 0.464 4.816 4.340 0.020 0.000 0.278 176 L C -1.379 175.458 176.870 -0.054 0.000 1.005 176 L CA -0.414 54.443 54.840 0.027 0.000 0.818 176 L CB 1.486 43.582 42.059 0.062 0.000 1.259 176 L HN 0.346 nan 8.230 nan 0.000 0.418 177 D N 4.530 124.854 120.400 -0.127 0.000 2.462 177 D HA 0.627 5.280 4.640 0.020 0.000 0.245 177 D C -0.275 175.802 176.300 -0.371 0.000 1.122 177 D CA -0.009 53.857 54.000 -0.224 0.000 0.864 177 D CB 1.891 42.612 40.800 -0.132 0.000 1.098 177 D HN 0.776 nan 8.370 nan 0.000 0.541 178 G N 0.574 108.909 108.800 -0.775 0.000 2.537 178 G HA2 0.524 4.496 3.960 0.020 0.000 0.308 178 G HA3 0.524 4.496 3.960 0.020 0.000 0.308 178 G C -1.298 173.036 174.900 -0.944 0.000 1.237 178 G CA -0.484 44.048 45.100 -0.948 0.000 0.968 178 G HN 0.191 nan 8.290 nan 0.000 0.481 179 D N 0.068 120.234 120.400 -0.390 0.000 2.478 179 D HA 0.374 5.027 4.640 0.020 0.000 0.240 179 D C -1.132 175.235 176.300 0.113 0.000 1.364 179 D CA -0.240 53.706 54.000 -0.089 0.000 0.987 179 D CB 1.755 42.512 40.800 -0.071 0.000 1.328 179 D HN 0.192 nan 8.370 nan 0.000 0.584 180 V N 4.625 124.698 119.914 0.265 0.000 2.357 180 V HA 0.372 4.504 4.120 0.020 0.000 0.284 180 V C 0.264 176.506 176.094 0.247 0.000 1.018 180 V CA -0.835 61.599 62.300 0.224 0.000 0.841 180 V CB 1.277 33.148 31.823 0.080 0.000 0.991 180 V HN 0.649 nan 8.190 nan 0.000 0.437 181 N N 4.255 123.102 118.700 0.244 0.000 2.727 181 N HA -0.216 4.536 4.740 0.020 0.000 0.249 181 N C 1.213 176.848 175.510 0.209 0.000 1.048 181 N CA 1.648 54.843 53.050 0.242 0.000 0.714 181 N CB -1.114 37.535 38.487 0.269 0.000 0.959 181 N HN 1.473 nan 8.380 nan 0.000 0.544 182 G N -1.817 107.053 108.800 0.118 0.000 2.205 182 G HA2 -0.358 3.614 3.960 0.020 0.000 0.261 182 G HA3 -0.358 3.614 3.960 0.020 0.000 0.261 182 G C -0.122 174.741 174.900 -0.062 0.000 0.980 182 G CA 0.568 45.667 45.100 -0.002 0.000 0.632 182 G HN 0.710 nan 8.290 nan 0.000 0.533 183 H N 1.531 120.641 119.070 0.067 0.000 2.934 183 H HA 0.503 5.072 4.556 0.021 0.000 0.273 183 H C 0.626 176.049 175.328 0.159 0.000 1.121 183 H CA 0.169 56.273 56.048 0.092 0.000 1.451 183 H CB 0.600 30.406 29.762 0.073 0.000 1.469 183 H HN 0.263 nan 8.280 nan 0.000 0.476 184 K N 3.943 124.437 120.400 0.158 0.000 2.249 184 K HA 0.342 4.674 4.320 0.020 0.000 0.280 184 K C -0.708 175.998 176.600 0.177 0.000 1.033 184 K CA -0.375 55.950 56.287 0.064 0.000 0.946 184 K CB 0.799 33.293 32.500 -0.010 0.000 1.005 184 K HN 0.469 nan 8.250 nan 0.000 0.469 185 F N -2.107 117.826 119.950 -0.027 0.000 2.711 185 F HA 0.634 5.173 4.527 0.020 0.000 0.313 185 F C -0.960 174.818 175.800 -0.036 0.000 1.141 185 F CA -1.052 56.924 58.000 -0.040 0.000 0.941 185 F CB 1.526 40.475 39.000 -0.084 0.000 1.349 185 F HN 0.204 nan 8.300 nan 0.000 0.464 186 S N 0.717 116.513 115.700 0.160 0.000 2.548 186 S HA 0.784 5.266 4.470 0.020 0.000 0.276 186 S C -1.491 173.224 174.600 0.193 0.000 1.129 186 S CA -0.693 57.555 58.200 0.080 0.000 0.931 186 S CB 2.049 65.274 63.200 0.042 0.000 1.068 186 S HN 0.643 nan 8.310 nan 0.000 0.480 187 V N 2.472 122.503 119.914 0.195 0.000 2.823 187 V HA 0.879 5.011 4.120 0.020 0.000 0.312 187 V C -0.513 175.743 176.094 0.270 0.000 1.072 187 V CA -0.778 61.696 62.300 0.289 0.000 0.937 187 V CB 2.090 34.118 31.823 0.342 0.000 1.013 187 V HN 0.983 nan 8.190 nan 0.000 0.430 188 S N 1.517 117.405 115.700 0.314 0.000 2.548 188 S HA 0.905 5.387 4.470 0.020 0.000 0.276 188 S C -0.468 174.285 174.600 0.255 0.000 1.129 188 S CA -0.371 57.979 58.200 0.250 0.000 0.931 188 S CB 1.976 65.264 63.200 0.146 0.000 1.068 188 S HN 1.352 nan 8.310 nan 0.000 0.480 189 G N 0.692 109.592 108.800 0.168 0.000 2.662 189 G HA2 0.599 4.572 3.960 0.020 0.000 0.302 189 G HA3 0.599 4.572 3.960 0.020 0.000 0.302 189 G C -1.572 173.193 174.900 -0.225 0.000 1.389 189 G CA -0.634 44.344 45.100 -0.203 0.000 0.998 189 G HN 0.820 nan 8.290 nan 0.000 0.502 190 E N 0.722 120.766 120.200 -0.261 0.000 2.207 190 E HA 0.761 5.123 4.350 0.020 0.000 0.270 190 E C 0.282 176.741 176.600 -0.236 0.000 0.927 190 E CA -0.429 55.862 56.400 -0.181 0.000 0.799 190 E CB 2.067 31.700 29.700 -0.112 0.000 1.172 190 E HN 0.866 nan 8.360 nan 0.000 0.404 191 G N 2.150 110.845 108.800 -0.175 0.000 2.356 191 G HA2 0.279 4.251 3.960 0.020 0.000 0.281 191 G HA3 0.279 4.251 3.960 0.020 0.000 0.281 191 G C -1.597 173.216 174.900 -0.146 0.000 1.246 191 G CA -0.347 44.645 45.100 -0.180 0.000 0.889 191 G HN 0.635 nan 8.290 nan 0.000 0.486 192 E N -1.452 118.636 120.200 -0.186 0.000 2.407 192 E HA 0.620 4.982 4.350 0.020 0.000 0.279 192 E C -0.534 175.831 176.600 -0.391 0.000 1.012 192 E CA -0.902 55.376 56.400 -0.203 0.000 0.800 192 E CB 1.757 31.384 29.700 -0.121 0.000 1.276 192 E HN 1.230 nan 8.360 nan 0.000 0.452 193 G N 0.324 108.754 108.800 -0.617 0.000 2.519 193 G HA2 0.495 4.467 3.960 0.020 0.000 0.307 193 G HA3 0.495 4.467 3.960 0.020 0.000 0.307 193 G C -1.524 173.157 174.900 -0.364 0.000 1.266 193 G CA -0.471 43.948 45.100 -1.136 0.000 0.970 193 G HN 0.429 nan 8.290 nan 0.000 0.481 194 D N 0.927 121.275 120.400 -0.088 0.000 2.346 194 D HA 0.442 5.094 4.640 0.020 0.000 0.255 194 D C 1.141 177.634 176.300 0.322 0.000 1.276 194 D CA -0.136 53.994 54.000 0.217 0.000 0.941 194 D CB 1.281 42.228 40.800 0.245 0.000 1.199 194 D HN 0.376 nan 8.370 nan 0.000 0.537 195 A N 2.057 125.150 122.820 0.454 0.000 2.125 195 A HA -0.120 4.212 4.320 0.020 0.000 0.219 195 A C 1.958 179.649 177.584 0.178 0.000 1.156 195 A CA 1.460 53.703 52.037 0.342 0.000 0.671 195 A CB -0.252 18.927 19.000 0.299 0.000 0.794 195 A HN 0.510 nan 8.150 nan 0.000 0.459 196 T N -1.342 113.266 114.554 0.092 0.000 2.833 196 T HA -0.122 4.240 4.350 0.020 0.000 0.269 196 T C 1.065 175.587 174.700 -0.297 0.000 1.054 196 T CA 1.734 63.740 62.100 -0.156 0.000 1.135 196 T CB -0.357 68.306 68.868 -0.342 0.000 0.869 196 T HN 0.707 nan 8.240 nan 0.000 0.466 197 Y N -0.317 120.060 120.300 0.128 0.000 2.481 197 Y HA 0.446 5.007 4.550 0.018 0.000 0.247 197 Y C 1.747 177.775 175.900 0.214 0.000 1.151 197 Y CA -0.495 57.686 58.100 0.135 0.000 1.238 197 Y CB 0.102 38.612 38.460 0.084 0.000 1.179 197 Y HN 0.210 nan 8.280 nan 0.000 0.524 198 G N 1.524 110.500 108.800 0.294 0.000 2.225 198 G HA2 -0.358 3.614 3.960 0.020 0.000 0.267 198 G HA3 -0.358 3.614 3.960 0.020 0.000 0.267 198 G C 0.251 175.298 174.900 0.243 0.000 1.024 198 G CA 0.421 45.673 45.100 0.253 0.000 0.784 198 G HN 0.374 nan 8.290 nan 0.000 0.507 199 K N -0.556 119.986 120.400 0.237 0.000 2.218 199 K HA 0.638 4.970 4.320 0.020 0.000 0.276 199 K C -0.701 175.786 176.600 -0.189 0.000 1.022 199 K CA -0.737 55.548 56.287 -0.003 0.000 0.946 199 K CB 0.479 33.028 32.500 0.082 0.000 1.000 199 K HN 0.167 nan 8.250 nan 0.000 0.468 200 L N 2.957 123.973 121.223 -0.345 0.000 2.528 200 L HA 0.265 4.617 4.340 0.020 0.000 0.267 200 L C -1.315 175.385 176.870 -0.284 0.000 0.961 200 L CA 0.027 54.685 54.840 -0.303 0.000 0.866 200 L CB 2.046 43.987 42.059 -0.197 0.000 1.248 200 L HN 0.718 nan 8.230 nan 0.000 0.404 201 T N 5.328 119.734 114.554 -0.248 0.000 2.949 201 T HA 0.824 5.186 4.350 0.020 0.000 0.300 201 T C -1.273 173.309 174.700 -0.197 0.000 0.988 201 T CA -0.145 61.837 62.100 -0.197 0.000 0.993 201 T CB 0.368 69.132 68.868 -0.175 0.000 0.984 201 T HN 0.353 nan 8.240 nan 0.000 0.442 202 L N 3.211 124.313 121.223 -0.202 0.000 2.409 202 L HA 0.689 5.041 4.340 0.020 0.000 0.255 202 L C -0.675 175.961 176.870 -0.390 0.000 1.027 202 L CA -0.865 53.761 54.840 -0.357 0.000 0.834 202 L CB 2.373 44.093 42.059 -0.565 0.000 1.426 202 L HN 0.543 nan 8.230 nan 0.000 0.411 203 K N 0.995 121.102 120.400 -0.489 0.000 2.463 203 K HA 0.632 4.964 4.320 0.020 0.000 0.255 203 K C -1.786 174.550 176.600 -0.439 0.000 0.942 203 K CA -0.339 55.750 56.287 -0.330 0.000 0.814 203 K CB 0.893 33.296 32.500 -0.162 0.000 1.122 203 K HN 0.344 nan 8.250 nan 0.000 0.425 204 F N 4.189 124.094 119.950 -0.075 0.000 2.422 204 F HA 0.507 5.045 4.527 0.019 0.000 0.333 204 F C -0.037 175.767 175.800 0.007 0.000 1.095 204 F CA -0.934 57.061 58.000 -0.008 0.000 1.038 204 F CB 1.125 40.155 39.000 0.050 0.000 1.156 204 F HN 0.268 nan 8.300 nan 0.000 0.483 205 I N 1.819 122.599 120.570 0.350 0.000 2.582 205 I HA 0.245 4.427 4.170 0.020 0.000 0.292 205 I C -0.879 175.508 176.117 0.450 0.000 1.066 205 I CA -0.586 60.923 61.300 0.348 0.000 1.053 205 I CB 1.879 39.993 38.000 0.189 0.000 1.241 205 I HN 0.612 nan 8.210 nan 0.000 0.421 206 C N 4.702 124.301 119.300 0.498 0.000 2.464 206 C HA 0.331 4.803 4.460 0.020 0.000 0.370 206 C C 1.746 176.866 174.990 0.216 0.000 1.267 206 C CA 0.152 59.372 59.018 0.336 0.000 1.781 206 C CB -0.993 26.898 27.740 0.252 0.000 2.431 206 C HN 0.970 nan 8.230 nan 0.000 0.556 207 T N 0.695 115.356 114.554 0.178 0.000 3.107 207 T HA -0.006 4.357 4.350 0.020 0.000 0.249 207 T C 1.121 175.880 174.700 0.099 0.000 1.096 207 T CA 0.921 63.095 62.100 0.124 0.000 1.012 207 T CB -0.364 68.568 68.868 0.106 0.000 0.977 207 T HN 0.854 nan 8.240 nan 0.000 0.527 208 T N -2.799 111.822 114.554 0.110 0.000 3.054 208 T HA 0.629 4.991 4.350 0.020 0.000 0.255 208 T C 1.438 176.184 174.700 0.077 0.000 1.035 208 T CA 0.285 62.440 62.100 0.092 0.000 0.941 208 T CB 0.261 69.198 68.868 0.115 0.000 1.026 208 T HN 0.738 nan 8.240 nan 0.000 0.533 209 G N 1.777 110.624 108.800 0.079 0.000 2.955 209 G HA2 -0.129 3.843 3.960 0.020 0.000 0.230 209 G HA3 -0.129 3.843 3.960 0.020 0.000 0.230 209 G C -0.742 174.190 174.900 0.053 0.000 1.587 209 G CA -0.352 44.784 45.100 0.061 0.000 1.216 209 G HN 0.626 nan 8.290 nan 0.000 0.527 210 K N 0.759 121.170 120.400 0.017 0.000 2.213 210 K HA 0.629 4.961 4.320 0.020 0.000 0.270 210 K C -0.399 176.143 176.600 -0.098 0.000 1.002 210 K CA -0.825 55.446 56.287 -0.028 0.000 0.868 210 K CB 1.312 33.781 32.500 -0.052 0.000 1.093 210 K HN 0.442 nan 8.250 nan 0.000 0.454 211 L N 7.735 128.848 121.223 -0.185 0.000 2.477 211 L HA 0.147 4.499 4.340 0.020 0.000 0.272 211 L C -1.977 174.669 176.870 -0.372 0.000 1.157 211 L CA -1.211 53.373 54.840 -0.428 0.000 0.889 211 L CB 0.953 42.554 42.059 -0.764 0.000 1.158 211 L HN 0.636 nan 8.230 nan 0.000 0.473 212 P HA -0.064 nan 4.420 nan 0.000 0.223 212 P C -0.417 176.601 177.300 -0.469 0.000 1.151 212 P CA 0.870 63.734 63.100 -0.393 0.000 0.787 212 P CB 0.003 31.438 31.700 -0.441 0.000 0.788 213 V N -6.735 112.774 119.914 -0.674 0.000 3.113 213 V HA 0.707 4.840 4.120 0.020 0.000 0.316 213 V C -3.015 172.718 176.094 -0.603 0.000 1.125 213 V CA -3.295 58.571 62.300 -0.725 0.000 1.026 213 V CB 1.481 32.907 31.823 -0.662 0.000 1.080 213 V HN -0.347 nan 8.190 nan 0.000 0.444 214 P HA 0.217 nan 4.420 nan 0.000 0.271 214 P C -0.165 177.047 177.300 -0.147 0.000 1.216 214 P CA 0.192 63.154 63.100 -0.230 0.000 0.771 214 P CB 0.399 31.987 31.700 -0.186 0.000 0.864 215 W N 4.439 125.751 121.300 0.020 0.000 2.321 215 W HA -0.151 4.521 4.660 0.020 0.000 0.306 215 W C -0.665 175.856 176.519 0.003 0.000 1.217 215 W CA 1.454 58.819 57.345 0.033 0.000 1.257 215 W CB -2.407 27.165 29.460 0.185 0.000 1.145 215 W HN 0.542 nan 8.180 nan 0.000 0.509 216 P HA -0.205 nan 4.420 nan 0.000 0.218 216 P C 1.654 179.077 177.300 0.204 0.000 1.148 216 P CA 2.867 66.075 63.100 0.181 0.000 0.822 216 P CB -0.537 31.267 31.700 0.174 0.000 0.784 217 T N -3.457 111.125 114.554 0.048 0.000 2.995 217 T HA -0.023 4.340 4.350 0.020 0.000 0.269 217 T C 1.560 176.453 174.700 0.321 0.000 1.091 217 T CA 0.823 63.013 62.100 0.151 0.000 1.128 217 T CB -1.056 67.841 68.868 0.048 0.000 0.891 217 T HN 0.064 nan 8.240 nan 0.000 0.492 218 L N 0.600 121.918 121.223 0.157 0.000 2.567 218 L HA 0.209 4.561 4.340 0.020 0.000 0.225 218 L C 2.569 179.498 176.870 0.098 0.000 1.119 218 L CA -0.132 54.763 54.840 0.091 0.000 0.871 218 L CB -0.329 41.716 42.059 -0.023 0.000 1.036 218 L HN 0.115 nan 8.230 nan 0.000 0.459 219 V N 0.586 120.587 119.914 0.145 0.000 2.252 219 V HA -0.331 3.801 4.120 0.020 0.000 0.249 219 V C 2.804 178.961 176.094 0.106 0.000 1.056 219 V CA 2.752 65.106 62.300 0.090 0.000 1.022 219 V CB -1.028 30.867 31.823 0.120 0.000 0.641 219 V HN 0.682 nan 8.190 nan 0.000 0.445 220 T N -3.320 111.352 114.554 0.197 0.000 2.881 220 T HA -0.186 4.176 4.350 0.020 0.000 0.270 220 T C 1.675 176.503 174.700 0.212 0.000 1.068 220 T CA 1.932 64.158 62.100 0.209 0.000 1.131 220 T CB -0.518 68.530 68.868 0.300 0.000 0.871 220 T HN 0.471 nan 8.240 nan 0.000 0.479 221 T N 1.581 116.251 114.554 0.194 0.000 2.894 221 T HA 0.328 4.690 4.350 0.020 0.000 0.258 221 T C 0.951 175.707 174.700 0.094 0.000 1.043 221 T CA 0.173 62.364 62.100 0.151 0.000 1.141 221 T CB -0.272 68.661 68.868 0.109 0.000 0.873 221 T HN 0.303 nan 8.240 nan 0.000 0.449 227 Q N 0.447 120.163 119.800 -0.141 0.000 2.515 227 Q HA -0.008 4.344 4.340 0.020 0.000 0.214 227 Q C 1.879 177.574 176.000 -0.509 0.000 0.971 227 Q CA 1.354 56.867 55.803 -0.484 0.000 0.952 227 Q CB 0.018 28.110 28.738 -1.076 0.000 0.999 227 Q HN 1.117 nan 8.270 nan 0.000 0.524 228 C N -2.071 117.078 119.300 -0.251 0.000 2.562 228 C HA 0.140 4.612 4.460 0.020 0.000 0.266 228 C C 1.419 176.013 174.990 -0.660 0.000 1.382 228 C CA -0.491 58.318 59.018 -0.349 0.000 1.742 228 C CB -1.122 26.415 27.740 -0.338 0.000 1.812 228 C HN 0.253 nan 8.230 nan 0.000 0.559 229 F N 1.830 121.667 119.950 -0.189 0.000 2.693 229 F HA 0.284 4.822 4.527 0.018 0.000 0.303 229 F C 1.683 177.468 175.800 -0.025 0.000 1.097 229 F CA -0.007 57.939 58.000 -0.090 0.000 1.330 229 F CB -0.400 38.615 39.000 0.024 0.000 1.067 229 F HN 0.145 nan 8.300 nan 0.000 0.565 230 S N 1.275 117.037 115.700 0.103 0.000 2.568 230 S HA 0.061 4.543 4.470 0.020 0.000 0.282 230 S C 0.425 175.123 174.600 0.163 0.000 1.338 230 S CA -0.568 57.697 58.200 0.109 0.000 1.045 230 S CB 0.440 63.700 63.200 0.100 0.000 0.873 230 S HN 0.378 nan 8.310 nan 0.000 0.516 231 R N 3.550 124.098 120.500 0.081 0.000 2.230 231 R HA 0.227 4.579 4.340 0.020 0.000 0.337 231 R C -1.573 174.720 176.300 -0.013 0.000 1.063 231 R CA -0.340 55.811 56.100 0.085 0.000 0.935 231 R CB 0.032 30.381 30.300 0.082 0.000 1.121 231 R HN 0.675 nan 8.270 nan 0.000 0.486 232 Y N 5.808 126.099 120.300 -0.015 0.000 2.327 232 Y HA 0.286 4.851 4.550 0.026 0.000 0.336 232 Y C -1.705 174.153 175.900 -0.070 0.000 1.035 232 Y CA -2.225 55.838 58.100 -0.062 0.000 1.165 232 Y CB 1.156 39.578 38.460 -0.063 0.000 1.181 232 Y HN 0.573 nan 8.280 nan 0.000 0.494 233 P HA -0.025 nan 4.420 nan 0.000 0.269 233 P C 0.250 177.547 177.300 -0.005 0.000 1.217 233 P CA 0.086 63.172 63.100 -0.023 0.000 0.783 233 P CB 0.903 32.535 31.700 -0.113 0.000 0.898 234 D N 0.217 120.661 120.400 0.074 0.000 2.133 234 D HA -0.206 4.446 4.640 0.020 0.000 0.195 234 D C 1.432 177.786 176.300 0.089 0.000 0.997 234 D CA 1.784 55.833 54.000 0.082 0.000 0.840 234 D CB -0.707 40.153 40.800 0.100 0.000 0.947 234 D HN 0.684 nan 8.370 nan 0.000 0.452 235 H N -1.915 117.183 119.070 0.048 0.000 2.547 235 H HA 0.277 4.844 4.556 0.019 0.000 0.266 235 H C 1.251 176.638 175.328 0.097 0.000 0.988 235 H CA 0.328 56.408 56.048 0.054 0.000 1.147 235 H CB -0.080 29.705 29.762 0.039 0.000 1.365 235 H HN 0.079 nan 8.280 nan 0.000 0.589 236 M N -0.069 119.398 119.600 -0.221 0.000 2.340 236 M HA 0.196 4.688 4.480 0.020 0.000 0.345 236 M C 0.770 177.117 176.300 0.080 0.000 1.008 236 M CA -0.006 55.271 55.300 -0.038 0.000 0.987 236 M CB 0.808 33.269 32.600 -0.231 0.000 1.598 236 M HN 0.070 nan 8.290 nan 0.000 0.569 237 K N 1.414 121.819 120.400 0.007 0.000 2.574 237 K HA -0.104 4.229 4.320 0.020 0.000 0.193 237 K C 1.446 177.967 176.600 -0.132 0.000 1.035 237 K CA 0.757 57.012 56.287 -0.053 0.000 0.982 237 K CB 0.032 32.519 32.500 -0.022 0.000 0.795 237 K HN 0.558 nan 8.250 nan 0.000 0.491 238 Q N -0.967 118.738 119.800 -0.159 0.000 2.319 238 Q HA 0.038 4.390 4.340 0.020 0.000 0.202 238 Q C 0.505 176.227 176.000 -0.464 0.000 0.896 238 Q CA 0.381 56.007 55.803 -0.294 0.000 0.942 238 Q CB 0.323 28.867 28.738 -0.324 0.000 1.083 238 Q HN 0.374 nan 8.270 nan 0.000 0.510 239 H N 0.130 119.107 119.070 -0.155 0.000 2.674 239 H HA 0.168 4.739 4.556 0.024 0.000 0.274 239 H C -0.530 174.625 175.328 -0.288 0.000 1.121 239 H CA -0.236 55.726 56.048 -0.144 0.000 1.132 239 H CB 0.804 30.469 29.762 -0.162 0.000 1.606 239 H HN 0.201 nan 8.280 nan 0.000 0.558 240 D N 1.133 121.254 120.400 -0.465 0.000 2.522 240 D HA -0.042 4.610 4.640 0.020 0.000 0.218 240 D C 1.029 177.110 176.300 -0.366 0.000 1.149 240 D CA -0.520 52.986 54.000 -0.824 0.000 0.981 240 D CB -0.428 39.790 40.800 -0.970 0.000 1.041 240 D HN 0.134 nan 8.370 nan 0.000 0.518 241 F N 2.999 122.682 119.950 -0.444 0.000 2.134 241 F HA -0.154 4.384 4.527 0.019 0.000 0.299 241 F C 1.187 176.779 175.800 -0.346 0.000 1.097 241 F CA 1.339 59.089 58.000 -0.417 0.000 1.264 241 F CB -0.171 38.500 39.000 -0.548 0.000 1.001 241 F HN 0.180 nan 8.300 nan 0.000 0.479 242 F N 1.142 121.015 119.950 -0.128 0.000 2.126 242 F HA -0.138 4.400 4.527 0.017 0.000 0.299 242 F C 2.365 178.085 175.800 -0.133 0.000 1.096 242 F CA 1.722 59.636 58.000 -0.142 0.000 1.255 242 F CB -1.007 38.004 39.000 0.017 0.000 0.997 242 F HN -0.106 nan 8.300 nan 0.000 0.479 243 K N -0.008 120.363 120.400 -0.047 0.000 2.167 243 K HA -0.056 4.276 4.320 0.020 0.000 0.203 243 K C 2.121 178.715 176.600 -0.009 0.000 1.052 243 K CA 1.266 57.527 56.287 -0.043 0.000 0.956 243 K CB -0.318 32.098 32.500 -0.139 0.000 0.735 243 K HN 0.278 nan 8.250 nan 0.000 0.451 244 S N 0.351 115.967 115.700 -0.141 0.000 2.595 244 S HA 0.011 4.493 4.470 0.020 0.000 0.235 244 S C 1.823 176.329 174.600 -0.157 0.000 0.974 244 S CA 0.681 58.798 58.200 -0.138 0.000 0.942 244 S CB 0.069 63.168 63.200 -0.168 0.000 0.766 244 S HN 0.251 nan 8.310 nan 0.000 0.536 245 A N 1.073 123.778 122.820 -0.191 0.000 2.095 245 A HA 0.448 4.780 4.320 0.020 0.000 0.212 245 A C 1.070 178.671 177.584 0.028 0.000 1.162 245 A CA 0.047 51.999 52.037 -0.141 0.000 0.753 245 A CB -0.221 18.645 19.000 -0.223 0.000 0.840 245 A HN 0.476 nan 8.150 nan 0.000 0.468 246 M N -0.247 119.425 119.600 0.121 0.000 2.226 246 M HA 0.196 4.688 4.480 0.020 0.000 0.324 246 M C -1.770 174.577 176.300 0.079 0.000 1.112 246 M CA -2.352 53.076 55.300 0.213 0.000 1.176 246 M CB -0.499 32.390 32.600 0.481 0.000 1.430 246 M HN -0.095 nan 8.290 nan 0.000 0.462 247 P HA -0.013 nan 4.420 nan 0.000 0.224 247 P C 0.740 178.144 177.300 0.174 0.000 1.157 247 P CA 0.846 64.032 63.100 0.143 0.000 0.799 247 P CB 0.234 31.898 31.700 -0.060 0.000 0.809 248 E N 0.109 120.358 120.200 0.081 0.000 2.147 248 E HA -0.017 4.345 4.350 0.020 0.000 0.199 248 E C 1.408 178.040 176.600 0.053 0.000 1.005 248 E CA 1.578 58.014 56.400 0.061 0.000 0.810 248 E CB -1.058 28.668 29.700 0.043 0.000 0.736 248 E HN 0.277 nan 8.360 nan 0.000 0.460 249 G N -0.985 107.848 108.800 0.055 0.000 2.660 249 G HA2 -0.127 3.845 3.960 0.020 0.000 0.215 249 G HA3 -0.127 3.845 3.960 0.020 0.000 0.215 249 G C -0.634 174.288 174.900 0.037 0.000 1.345 249 G CA -0.314 44.761 45.100 -0.041 0.000 0.877 249 G HN 0.327 nan 8.290 nan 0.000 0.549 250 Y N -2.638 117.724 120.300 0.104 0.000 2.715 250 Y HA 0.845 5.408 4.550 0.021 0.000 0.331 250 Y C -0.244 175.755 175.900 0.165 0.000 1.197 250 Y CA -2.096 56.099 58.100 0.157 0.000 1.079 250 Y CB 0.928 39.541 38.460 0.255 0.000 1.298 250 Y HN 0.690 nan 8.280 nan 0.000 0.477 251 I N 2.116 122.979 120.570 0.489 0.000 2.404 251 I HA 0.373 4.555 4.170 0.020 0.000 0.293 251 I C -0.772 175.596 176.117 0.418 0.000 0.992 251 I CA -0.640 60.870 61.300 0.349 0.000 1.149 251 I CB 1.439 39.570 38.000 0.219 0.000 1.315 251 I HN 0.797 nan 8.210 nan 0.000 0.446 252 Q N 5.451 125.476 119.800 0.375 0.000 2.341 252 Q HA 0.401 4.754 4.340 0.020 0.000 0.268 252 Q C -1.057 175.077 176.000 0.223 0.000 1.013 252 Q CA -0.446 55.552 55.803 0.324 0.000 0.798 252 Q CB 1.599 30.571 28.738 0.391 0.000 1.253 252 Q HN 0.593 nan 8.270 nan 0.000 0.457 253 E N 3.231 123.544 120.200 0.188 0.000 2.195 253 E HA 0.542 4.904 4.350 0.020 0.000 0.271 253 E C -0.930 175.769 176.600 0.166 0.000 0.923 253 E CA -0.760 55.732 56.400 0.154 0.000 0.790 253 E CB 1.904 31.679 29.700 0.125 0.000 1.155 253 E HN 0.374 nan 8.360 nan 0.000 0.402 254 R N 0.855 121.448 120.500 0.155 0.000 2.584 254 R HA 0.328 4.680 4.340 0.020 0.000 0.276 254 R C -1.194 175.175 176.300 0.116 0.000 1.046 254 R CA -0.629 55.571 56.100 0.167 0.000 0.906 254 R CB 2.253 32.676 30.300 0.205 0.000 1.215 254 R HN 0.629 nan 8.270 nan 0.000 0.449 255 T N 0.409 115.029 114.554 0.109 0.000 2.779 255 T HA 0.612 4.974 4.350 0.020 0.000 0.280 255 T C 0.193 174.827 174.700 -0.110 0.000 0.987 255 T CA -0.655 61.421 62.100 -0.039 0.000 0.966 255 T CB 0.864 69.696 68.868 -0.061 0.000 0.933 255 T HN 0.366 nan 8.240 nan 0.000 0.442 256 I N 3.369 123.757 120.570 -0.303 0.000 2.382 256 I HA 0.388 4.570 4.170 0.020 0.000 0.286 256 I C -0.959 174.815 176.117 -0.572 0.000 1.002 256 I CA -0.975 60.037 61.300 -0.481 0.000 1.135 256 I CB 1.250 38.921 38.000 -0.549 0.000 1.288 256 I HN 0.595 nan 8.210 nan 0.000 0.448 257 F N 5.943 125.750 119.950 -0.238 0.000 2.361 257 F HA 0.394 4.933 4.527 0.019 0.000 0.364 257 F C -0.146 175.531 175.800 -0.205 0.000 1.120 257 F CA -0.484 57.464 58.000 -0.087 0.000 1.102 257 F CB 0.555 39.621 39.000 0.110 0.000 1.183 257 F HN 0.244 nan 8.300 nan 0.000 0.476 258 F N 3.285 123.234 119.950 -0.002 0.000 2.423 258 F HA 0.217 4.757 4.527 0.022 0.000 0.356 258 F C 0.801 176.622 175.800 0.034 0.000 1.170 258 F CA -0.946 57.040 58.000 -0.022 0.000 1.163 258 F CB 0.356 39.322 39.000 -0.057 0.000 1.318 258 F HN 0.364 nan 8.300 nan 0.000 0.569 259 K N 3.700 124.229 120.400 0.216 0.000 2.548 259 K HA -0.170 4.163 4.320 0.020 0.000 0.277 259 K C 0.364 177.046 176.600 0.137 0.000 1.001 259 K CA 0.820 57.237 56.287 0.217 0.000 1.102 259 K CB 0.157 32.794 32.500 0.229 0.000 0.848 259 K HN 0.715 nan 8.250 nan 0.000 0.487 260 D N 1.349 121.807 120.400 0.096 0.000 3.059 260 D HA -0.211 4.441 4.640 0.020 0.000 0.220 260 D C -0.348 175.970 176.300 0.030 0.000 1.169 260 D CA 1.524 55.557 54.000 0.054 0.000 0.902 260 D CB -0.519 40.314 40.800 0.055 0.000 1.116 260 D HN 0.698 nan 8.370 nan 0.000 0.417 261 D N -1.963 118.444 120.400 0.012 0.000 3.158 261 D HA 0.575 5.227 4.640 0.020 0.000 0.314 261 D C 0.626 176.733 176.300 -0.321 0.000 1.308 261 D CA 0.306 54.254 54.000 -0.087 0.000 1.001 261 D CB 0.530 41.334 40.800 0.006 0.000 1.389 261 D HN -0.005 nan 8.370 nan 0.000 0.595 262 G N -0.858 107.359 108.800 -0.971 0.000 2.535 262 G HA2 0.497 4.470 3.960 0.020 0.000 0.282 262 G HA3 0.497 4.470 3.960 0.020 0.000 0.282 262 G C -0.531 173.670 174.900 -1.165 0.000 1.350 262 G CA -0.277 43.858 45.100 -1.609 0.000 1.039 262 G HN 0.659 nan 8.290 nan 0.000 0.509 263 N N -2.841 115.391 118.700 -0.779 0.000 2.284 263 N HA 0.473 5.225 4.740 0.020 0.000 0.289 263 N C -1.783 173.801 175.510 0.123 0.000 1.179 263 N CA -0.841 52.068 53.050 -0.235 0.000 0.774 263 N CB 1.501 39.723 38.487 -0.440 0.000 1.548 263 N HN 0.333 nan 8.380 nan 0.000 0.473 264 Y N 0.048 120.479 120.300 0.218 0.000 2.387 264 Y HA 0.513 5.075 4.550 0.020 0.000 0.330 264 Y C 0.046 175.949 175.900 0.005 0.000 1.133 264 Y CA -0.887 57.324 58.100 0.185 0.000 1.152 264 Y CB 1.567 40.182 38.460 0.259 0.000 1.215 264 Y HN 0.415 nan 8.280 nan 0.000 0.466 265 K N 1.753 122.275 120.400 0.203 0.000 2.502 265 K HA 0.477 4.810 4.320 0.020 0.000 0.254 265 K C -0.905 175.747 176.600 0.087 0.000 0.947 265 K CA -0.644 55.700 56.287 0.094 0.000 0.834 265 K CB 1.685 34.217 32.500 0.053 0.000 1.112 265 K HN 0.763 nan 8.250 nan 0.000 0.427 266 T N -0.007 114.602 114.554 0.092 0.000 2.887 266 T HA 0.531 4.893 4.350 0.020 0.000 0.288 266 T C -0.510 174.242 174.700 0.087 0.000 1.021 266 T CA -1.007 61.140 62.100 0.079 0.000 1.000 266 T CB 2.014 70.941 68.868 0.098 0.000 1.034 266 T HN 0.526 nan 8.240 nan 0.000 0.467 267 R N 1.157 121.701 120.500 0.073 0.000 2.514 267 R HA 0.683 5.036 4.340 0.020 0.000 0.296 267 R C -1.597 174.755 176.300 0.086 0.000 1.012 267 R CA -0.612 55.540 56.100 0.087 0.000 0.897 267 R CB 1.529 31.870 30.300 0.070 0.000 1.184 267 R HN 0.996 nan 8.270 nan 0.000 0.440 268 A N 3.679 126.570 122.820 0.118 0.000 2.401 268 A HA 0.493 4.825 4.320 0.020 0.000 0.310 268 A C -1.153 176.496 177.584 0.108 0.000 1.075 268 A CA -0.752 51.349 52.037 0.107 0.000 0.746 268 A CB 1.664 20.739 19.000 0.126 0.000 1.277 268 A HN 0.775 nan 8.150 nan 0.000 0.425 269 E N 0.833 121.068 120.200 0.058 0.000 2.133 269 E HA 0.479 4.841 4.350 0.020 0.000 0.274 269 E C -1.291 175.272 176.600 -0.062 0.000 0.930 269 E CA -0.544 55.866 56.400 0.015 0.000 0.770 269 E CB 1.963 31.671 29.700 0.012 0.000 1.104 269 E HN 0.330 nan 8.360 nan 0.000 0.403 270 V N 4.943 124.728 119.914 -0.215 0.000 2.326 270 V HA 0.337 4.470 4.120 0.020 0.000 0.281 270 V C -0.143 175.704 176.094 -0.411 0.000 1.015 270 V CA -0.505 61.569 62.300 -0.376 0.000 0.823 270 V CB 0.430 31.854 31.823 -0.665 0.000 1.009 270 V HN 0.671 nan 8.190 nan 0.000 0.436 271 K N 3.106 123.357 120.400 -0.249 0.000 2.507 271 K HA 0.685 5.018 4.320 0.020 0.000 0.284 271 K C -1.521 174.965 176.600 -0.190 0.000 1.038 271 K CA -0.963 55.232 56.287 -0.153 0.000 0.903 271 K CB 1.548 34.019 32.500 -0.049 0.000 1.531 271 K HN 0.126 nan 8.250 nan 0.000 0.430 272 F N 1.542 121.460 119.950 -0.053 0.000 2.391 272 F HA 0.259 4.798 4.527 0.019 0.000 0.359 272 F C 0.045 175.824 175.800 -0.035 0.000 1.122 272 F CA -0.159 57.810 58.000 -0.052 0.000 1.120 272 F CB 1.597 40.550 39.000 -0.079 0.000 1.142 272 F HN 0.468 nan 8.300 nan 0.000 0.483 273 E N 3.439 123.701 120.200 0.104 0.000 2.360 273 E HA 0.425 4.787 4.350 0.020 0.000 0.253 273 E C 0.667 177.319 176.600 0.088 0.000 1.189 273 E CA -0.174 56.270 56.400 0.075 0.000 1.252 273 E CB 0.266 29.985 29.700 0.031 0.000 1.408 273 E HN 0.961 nan 8.360 nan 0.000 0.464 274 G N 2.586 111.452 108.800 0.111 0.000 2.594 274 G HA2 -0.283 3.689 3.960 0.020 0.000 0.217 274 G HA3 -0.283 3.689 3.960 0.020 0.000 0.217 274 G C 0.259 175.237 174.900 0.129 0.000 1.163 274 G CA -0.016 45.134 45.100 0.084 0.000 1.074 274 G HN 0.477 nan 8.290 nan 0.000 0.589 275 D N 0.339 120.804 120.400 0.109 0.000 2.350 275 D HA 0.250 4.902 4.640 0.020 0.000 0.213 275 D C 1.103 177.548 176.300 0.241 0.000 1.031 275 D CA 1.230 55.310 54.000 0.134 0.000 0.861 275 D CB -0.150 40.681 40.800 0.052 0.000 0.926 275 D HN 0.501 nan 8.370 nan 0.000 0.520 276 T N 1.272 115.931 114.554 0.176 0.000 2.806 276 T HA 0.322 4.684 4.350 0.020 0.000 0.290 276 T C -0.299 174.364 174.700 -0.061 0.000 0.966 276 T CA -0.687 61.461 62.100 0.080 0.000 1.060 276 T CB 1.333 70.223 68.868 0.038 0.000 0.927 276 T HN 0.016 nan 8.240 nan 0.000 0.485 277 L N 5.938 127.038 121.223 -0.205 0.000 2.281 277 L HA 0.500 4.852 4.340 0.020 0.000 0.285 277 L C -0.705 176.061 176.870 -0.173 0.000 1.074 277 L CA 0.002 54.558 54.840 -0.473 0.000 0.817 277 L CB 0.382 42.213 42.059 -0.380 0.000 1.168 277 L HN 0.407 nan 8.230 nan 0.000 0.434 278 V N 4.570 124.374 119.914 -0.183 0.000 2.715 278 V HA 0.525 4.658 4.120 0.020 0.000 0.310 278 V C -0.403 175.659 176.094 -0.053 0.000 1.054 278 V CA -0.810 61.448 62.300 -0.069 0.000 0.928 278 V CB 1.871 33.667 31.823 -0.046 0.000 1.007 278 V HN 0.795 nan 8.190 nan 0.000 0.437 279 N N 2.914 121.621 118.700 0.012 0.000 2.664 279 N HA 0.317 5.069 4.740 0.020 0.000 0.257 279 N C -0.646 174.896 175.510 0.054 0.000 1.108 279 N CA -0.446 52.626 53.050 0.036 0.000 0.822 279 N CB 0.860 39.401 38.487 0.090 0.000 1.199 279 N HN 0.598 nan 8.380 nan 0.000 0.529 280 R N 3.135 123.655 120.500 0.033 0.000 2.202 280 R HA 0.481 4.833 4.340 0.020 0.000 0.334 280 R C -0.250 176.074 176.300 0.041 0.000 1.036 280 R CA -0.239 55.882 56.100 0.036 0.000 0.878 280 R CB 0.672 30.985 30.300 0.022 0.000 1.067 280 R HN 0.511 nan 8.270 nan 0.000 0.457 281 I N 1.795 122.388 120.570 0.039 0.000 2.530 281 I HA 0.338 4.520 4.170 0.020 0.000 0.297 281 I C -0.130 175.985 176.117 -0.003 0.000 1.011 281 I CA -0.778 60.542 61.300 0.033 0.000 1.107 281 I CB 2.202 40.227 38.000 0.043 0.000 1.285 281 I HN 0.392 nan 8.210 nan 0.000 0.436 282 E N 5.370 125.568 120.200 -0.003 0.000 2.187 282 E HA 0.649 5.011 4.350 0.020 0.000 0.268 282 E C -1.369 175.205 176.600 -0.043 0.000 0.896 282 E CA -0.688 55.690 56.400 -0.035 0.000 0.766 282 E CB 3.097 32.788 29.700 -0.015 0.000 1.142 282 E HN 0.396 nan 8.360 nan 0.000 0.408 283 L N 2.825 123.987 121.223 -0.101 0.000 2.388 283 L HA 0.627 4.979 4.340 0.020 0.000 0.264 283 L C -1.571 175.245 176.870 -0.090 0.000 0.998 283 L CA -0.768 54.010 54.840 -0.104 0.000 0.817 283 L CB 1.566 43.514 42.059 -0.184 0.000 1.338 283 L HN 0.277 nan 8.230 nan 0.000 0.414 284 K N 2.462 122.862 120.400 0.000 0.000 2.615 284 K HA 0.650 4.982 4.320 0.020 0.000 0.249 284 K C -0.949 175.781 176.600 0.216 0.000 0.977 284 K CA -0.231 56.095 56.287 0.065 0.000 0.833 284 K CB 1.923 34.455 32.500 0.053 0.000 1.208 284 K HN 0.655 nan 8.250 nan 0.000 0.443 285 G N 4.621 113.605 108.800 0.306 0.000 2.379 285 G HA2 0.705 4.677 3.960 0.020 0.000 0.327 285 G HA3 0.705 4.677 3.960 0.020 0.000 0.327 285 G C -0.619 174.557 174.900 0.461 0.000 1.145 285 G CA -0.731 44.727 45.100 0.597 0.000 0.905 285 G HN 0.692 nan 8.290 nan 0.000 0.466 286 I N -1.214 119.586 120.570 0.384 0.000 3.074 286 I HA 0.673 4.855 4.170 0.020 0.000 0.310 286 I C -0.680 175.425 176.117 -0.020 0.000 1.153 286 I CA -0.993 60.422 61.300 0.192 0.000 0.993 286 I CB 2.685 40.740 38.000 0.091 0.000 1.237 286 I HN 0.465 nan 8.210 nan 0.000 0.443 287 D N 0.885 121.284 120.400 -0.003 0.000 3.076 287 D HA -0.202 4.450 4.640 0.020 0.000 0.218 287 D C -0.705 175.480 176.300 -0.192 0.000 1.156 287 D CA 1.255 55.195 54.000 -0.100 0.000 0.921 287 D CB -1.637 39.076 40.800 -0.146 0.000 1.113 287 D HN 0.485 nan 8.370 nan 0.000 0.418 288 F N 0.951 120.886 119.950 -0.024 0.000 2.412 288 F HA 0.257 4.795 4.527 0.020 0.000 0.348 288 F C 1.565 177.337 175.800 -0.047 0.000 1.102 288 F CA -0.179 57.779 58.000 -0.069 0.000 1.196 288 F CB 0.792 39.718 39.000 -0.124 0.000 1.144 288 F HN -0.412 nan 8.300 nan 0.000 0.541 289 K N 2.725 123.194 120.400 0.115 0.000 2.249 289 K HA 0.106 4.438 4.320 0.020 0.000 0.280 289 K C 0.578 177.207 176.600 0.049 0.000 1.033 289 K CA -0.369 55.955 56.287 0.061 0.000 0.946 289 K CB 1.099 33.618 32.500 0.032 0.000 1.005 289 K HN 0.551 nan 8.250 nan 0.000 0.469 290 E N 1.257 121.480 120.200 0.038 0.000 2.209 290 E HA -0.217 4.145 4.350 0.020 0.000 0.196 290 E C 0.642 177.246 176.600 0.006 0.000 0.993 290 E CA 1.497 57.909 56.400 0.020 0.000 0.819 290 E CB -0.086 29.631 29.700 0.029 0.000 0.745 290 E HN 0.605 nan 8.360 nan 0.000 0.477 291 D N -0.716 119.691 120.400 0.011 0.000 2.363 291 D HA 0.123 4.775 4.640 0.020 0.000 0.214 291 D C 0.907 177.209 176.300 0.004 0.000 1.093 291 D CA 0.005 54.010 54.000 0.007 0.000 0.837 291 D CB -0.345 40.462 40.800 0.011 0.000 0.948 291 D HN 0.077 nan 8.370 nan 0.000 0.507 292 G N 0.052 108.855 108.800 0.004 0.000 2.621 292 G HA2 0.011 3.983 3.960 0.020 0.000 0.271 292 G HA3 0.011 3.983 3.960 0.020 0.000 0.271 292 G C 0.869 175.753 174.900 -0.027 0.000 1.236 292 G CA -0.576 44.526 45.100 0.004 0.000 0.958 292 G HN -0.028 nan 8.290 nan 0.000 0.512 293 N N -0.706 117.978 118.700 -0.026 0.000 2.309 293 N HA -0.087 4.666 4.740 0.020 0.000 0.182 293 N C 2.059 177.475 175.510 -0.156 0.000 1.018 293 N CA 0.620 53.637 53.050 -0.054 0.000 0.876 293 N CB -0.032 38.447 38.487 -0.014 0.000 0.972 293 N HN 0.340 nan 8.380 nan 0.000 0.434 294 I N 0.951 121.389 120.570 -0.220 0.000 2.188 294 I HA -0.084 4.098 4.170 0.020 0.000 0.237 294 I C 2.161 177.960 176.117 -0.529 0.000 1.073 294 I CA 0.733 61.769 61.300 -0.440 0.000 1.359 294 I CB -0.517 37.097 38.000 -0.643 0.000 1.083 294 I HN -0.014 nan 8.210 nan 0.000 0.412 295 L N 0.064 121.054 121.223 -0.388 0.000 2.376 295 L HA -0.029 4.323 4.340 0.020 0.000 0.219 295 L C 2.102 178.860 176.870 -0.187 0.000 1.133 295 L CA 1.006 55.641 54.840 -0.341 0.000 0.816 295 L CB -0.866 41.067 42.059 -0.210 0.000 0.933 295 L HN 0.396 nan 8.230 nan 0.000 0.449 296 G N -2.808 105.909 108.800 -0.138 0.000 3.042 296 G HA2 -0.045 3.927 3.960 0.020 0.000 0.212 296 G HA3 -0.045 3.927 3.960 0.020 0.000 0.212 296 G C 0.310 175.243 174.900 0.055 0.000 1.166 296 G CA -0.297 44.792 45.100 -0.018 0.000 0.767 296 G HN 0.529 nan 8.290 nan 0.000 0.546 297 H N -0.160 118.843 119.070 -0.113 0.000 2.604 297 H HA -0.117 4.451 4.556 0.020 0.000 0.324 297 H C 0.466 175.766 175.328 -0.047 0.000 1.068 297 H CA 1.216 57.209 56.048 -0.092 0.000 1.091 297 H CB -0.952 28.754 29.762 -0.094 0.000 1.611 297 H HN 0.471 nan 8.280 nan 0.000 0.387 298 K N 0.874 121.284 120.400 0.016 0.000 2.413 298 K HA 0.297 4.629 4.320 0.020 0.000 0.204 298 K C 0.560 177.181 176.600 0.036 0.000 1.041 298 K CA -0.056 56.249 56.287 0.030 0.000 1.082 298 K CB 1.198 33.707 32.500 0.016 0.000 0.871 298 K HN 0.150 nan 8.250 nan 0.000 0.535 299 L N 1.680 122.922 121.223 0.033 0.000 2.325 299 L HA 0.281 4.634 4.340 0.020 0.000 0.279 299 L C 0.440 177.371 176.870 0.101 0.000 1.054 299 L CA -0.680 54.195 54.840 0.059 0.000 0.804 299 L CB 1.221 43.297 42.059 0.028 0.000 1.200 299 L HN 0.148 nan 8.230 nan 0.000 0.436 300 E N 0.816 121.080 120.200 0.108 0.000 2.398 300 E HA -0.094 4.268 4.350 0.020 0.000 0.263 300 E C -0.310 176.392 176.600 0.170 0.000 1.046 300 E CA 0.175 56.652 56.400 0.128 0.000 0.908 300 E CB 0.767 30.525 29.700 0.097 0.000 0.963 300 E HN 0.500 nan 8.360 nan 0.000 0.431 301 Y N 3.894 124.234 120.300 0.068 0.000 2.343 301 Y HA 0.136 4.700 4.550 0.022 0.000 0.294 301 Y C 0.431 176.365 175.900 0.056 0.000 1.122 301 Y CA 0.639 58.782 58.100 0.072 0.000 1.173 301 Y CB 0.501 38.997 38.460 0.060 0.000 1.077 301 Y HN 0.422 nan 8.280 nan 0.000 0.542 307 L N 0.917 122.178 121.223 0.063 0.000 2.260 307 L HA 0.723 5.075 4.340 0.020 0.000 0.265 307 L C 0.355 177.273 176.870 0.080 0.000 1.015 307 L CA -1.079 53.812 54.840 0.084 0.000 0.826 307 L CB 1.967 44.101 42.059 0.125 0.000 1.373 307 L HN 0.600 nan 8.230 nan 0.000 0.450 308 T N -0.617 113.986 114.554 0.081 0.000 2.913 308 T HA 0.106 4.468 4.350 0.020 0.000 0.287 308 T C 0.759 175.508 174.700 0.080 0.000 1.008 308 T CA -0.650 61.489 62.100 0.066 0.000 1.067 308 T CB 1.498 70.393 68.868 0.045 0.000 0.996 308 T HN 0.443 nan 8.240 nan 0.000 0.513 309 E N 1.780 122.020 120.200 0.066 0.000 2.021 309 E HA -0.162 4.200 4.350 0.020 0.000 0.200 309 E C 2.121 178.760 176.600 0.066 0.000 1.015 309 E CA 1.359 57.800 56.400 0.068 0.000 0.824 309 E CB -0.189 29.535 29.700 0.040 0.000 0.762 309 E HN 0.553 nan 8.360 nan 0.000 0.454 310 E N 0.884 121.106 120.200 0.037 0.000 2.097 310 E HA -0.229 4.133 4.350 0.020 0.000 0.196 310 E C 2.087 178.695 176.600 0.013 0.000 1.000 310 E CA 1.082 57.493 56.400 0.020 0.000 0.804 310 E CB -0.425 29.277 29.700 0.004 0.000 0.740 310 E HN 0.386 nan 8.360 nan 0.000 0.454 311 Q N 0.325 120.134 119.800 0.015 0.000 2.029 311 Q HA -0.227 4.125 4.340 0.020 0.000 0.209 311 Q C 2.414 178.426 176.000 0.020 0.000 0.999 311 Q CA 2.651 58.447 55.803 -0.011 0.000 0.857 311 Q CB -0.370 28.395 28.738 0.045 0.000 0.926 311 Q HN 0.426 nan 8.270 nan 0.000 0.415 312 I N -1.305 119.364 120.570 0.166 0.000 2.286 312 I HA -0.132 4.050 4.170 0.020 0.000 0.248 312 I C 2.128 178.428 176.117 0.306 0.000 1.115 312 I CA 1.794 63.292 61.300 0.330 0.000 1.392 312 I CB -0.698 37.503 38.000 0.334 0.000 1.065 312 I HN 0.167 nan 8.210 nan 0.000 0.418 313 A N 1.052 123.965 122.820 0.156 0.000 1.940 313 A HA -0.235 4.097 4.320 0.020 0.000 0.219 313 A C 2.203 179.836 177.584 0.081 0.000 1.176 313 A CA 2.100 54.197 52.037 0.099 0.000 0.631 313 A CB -0.914 18.108 19.000 0.035 0.000 0.814 313 A HN 0.691 nan 8.150 nan 0.000 0.446 314 E N -0.955 119.241 120.200 -0.007 0.000 2.058 314 E HA -0.208 4.154 4.350 0.020 0.000 0.194 314 E C 1.596 178.216 176.600 0.033 0.000 0.997 314 E CA 1.484 57.834 56.400 -0.085 0.000 0.801 314 E CB -0.388 29.136 29.700 -0.293 0.000 0.746 314 E HN 0.683 nan 8.360 nan 0.000 0.450 315 F N 1.250 121.363 119.950 0.272 0.000 2.365 315 F HA -0.072 4.470 4.527 0.025 0.000 0.300 315 F C 2.277 178.383 175.800 0.510 0.000 1.090 315 F CA 0.819 59.081 58.000 0.437 0.000 1.408 315 F CB -0.304 38.929 39.000 0.388 0.000 1.060 315 F HN -0.119 nan 8.300 nan 0.000 0.534 316 K N 0.780 121.502 120.400 0.537 0.000 2.026 316 K HA -0.183 4.149 4.320 0.020 0.000 0.208 316 K C 2.034 178.714 176.600 0.133 0.000 1.048 316 K CA 1.613 58.008 56.287 0.180 0.000 0.929 316 K CB -0.306 32.118 32.500 -0.127 0.000 0.713 316 K HN 0.260 nan 8.250 nan 0.000 0.439 317 E N -0.997 119.281 120.200 0.131 0.000 2.158 317 E HA -0.057 4.306 4.350 0.020 0.000 0.191 317 E C 1.706 178.392 176.600 0.143 0.000 0.982 317 E CA 0.682 57.140 56.400 0.098 0.000 0.823 317 E CB -0.059 29.676 29.700 0.058 0.000 0.766 317 E HN 0.397 nan 8.360 nan 0.000 0.468 318 A N 0.742 123.705 122.820 0.239 0.000 1.883 318 A HA -0.213 4.119 4.320 0.020 0.000 0.217 318 A C 1.966 179.721 177.584 0.284 0.000 1.186 318 A CA 1.322 53.555 52.037 0.326 0.000 0.624 318 A CB -0.892 18.455 19.000 0.578 0.000 0.822 318 A HN 0.493 nan 8.150 nan 0.000 0.444 319 F N 0.704 120.604 119.950 -0.084 0.000 2.171 319 F HA -0.125 4.411 4.527 0.015 0.000 0.300 319 F C 2.601 178.407 175.800 0.010 0.000 1.090 319 F CA 1.728 59.506 58.000 -0.370 0.000 1.293 319 F CB -0.249 38.493 39.000 -0.429 0.000 1.013 319 F HN 0.221 nan 8.300 nan 0.000 0.486 320 S N -0.143 115.635 115.700 0.131 0.000 2.474 320 S HA -0.101 4.381 4.470 0.020 0.000 0.235 320 S C 1.908 176.478 174.600 -0.050 0.000 0.997 320 S CA 0.769 59.005 58.200 0.060 0.000 0.949 320 S CB -0.421 62.832 63.200 0.089 0.000 0.766 320 S HN 0.269 nan 8.310 nan 0.000 0.517 321 L N 0.592 121.759 121.223 -0.093 0.000 2.046 321 L HA 0.084 4.436 4.340 0.020 0.000 0.208 321 L C 1.877 178.545 176.870 -0.337 0.000 1.077 321 L CA 1.761 56.455 54.840 -0.243 0.000 0.747 321 L CB -1.326 40.511 42.059 -0.370 0.000 0.896 321 L HN 0.382 nan 8.230 nan 0.000 0.432 322 F N -0.635 119.188 119.950 -0.212 0.000 2.118 322 F HA -0.068 4.476 4.527 0.028 0.000 0.293 322 F C 1.256 176.890 175.800 -0.276 0.000 1.102 322 F CA 0.443 58.301 58.000 -0.236 0.000 1.247 322 F CB -0.519 38.306 39.000 -0.291 0.000 1.017 322 F HN -0.018 nan 8.300 nan 0.000 0.475 323 D N 1.217 121.474 120.400 -0.237 0.000 2.441 323 D HA 0.010 4.662 4.640 0.020 0.000 0.243 323 D C 0.722 176.982 176.300 -0.066 0.000 1.257 323 D CA 0.344 54.230 54.000 -0.190 0.000 1.027 323 D CB 0.105 40.752 40.800 -0.254 0.000 1.084 323 D HN 0.191 nan 8.370 nan 0.000 0.514 324 K N 1.308 121.681 120.400 -0.045 0.000 2.400 324 K HA -0.016 4.317 4.320 0.020 0.000 0.194 324 K C 0.504 177.099 176.600 -0.009 0.000 1.033 324 K CA 0.473 56.742 56.287 -0.031 0.000 1.021 324 K CB 0.490 32.967 32.500 -0.039 0.000 0.808 324 K HN 0.372 nan 8.250 nan 0.000 0.505 325 D N -0.779 119.621 120.400 -0.001 0.000 2.440 325 D HA 0.050 4.702 4.640 0.020 0.000 0.216 325 D C 0.743 177.054 176.300 0.017 0.000 1.150 325 D CA -0.153 53.851 54.000 0.008 0.000 0.832 325 D CB 0.048 40.852 40.800 0.006 0.000 0.992 325 D HN 0.068 nan 8.370 nan 0.000 0.502 326 G N 2.533 111.353 108.800 0.033 0.000 2.422 326 G HA2 -0.320 3.652 3.960 0.020 0.000 0.301 326 G HA3 -0.320 3.652 3.960 0.020 0.000 0.301 326 G C 0.470 175.367 174.900 -0.006 0.000 0.981 326 G CA 0.769 45.900 45.100 0.051 0.000 0.994 326 G HN 0.565 nan 8.290 nan 0.000 0.514 327 D N -1.305 119.090 120.400 -0.007 0.000 2.349 327 D HA 0.340 4.993 4.640 0.020 0.000 0.214 327 D C 1.703 177.956 176.300 -0.079 0.000 1.063 327 D CA 0.465 54.444 54.000 -0.035 0.000 0.847 327 D CB -0.378 40.425 40.800 0.004 0.000 0.933 327 D HN 1.444 nan 8.370 nan 0.000 0.513 328 G N -0.103 108.655 108.800 -0.070 0.000 2.157 328 G HA2 -0.192 3.780 3.960 0.020 0.000 0.239 328 G HA3 -0.192 3.780 3.960 0.020 0.000 0.239 328 G C 0.328 175.412 174.900 0.307 0.000 0.982 328 G CA 0.473 45.525 45.100 -0.081 0.000 0.650 328 G HN 0.926 nan 8.290 nan 0.000 0.527 329 T N -1.960 112.768 114.554 0.290 0.000 2.841 329 T HA 0.755 5.118 4.350 0.020 0.000 0.296 329 T C -0.652 174.126 174.700 0.131 0.000 1.166 329 T CA -0.836 61.447 62.100 0.305 0.000 1.007 329 T CB 2.472 71.438 68.868 0.164 0.000 1.253 329 T HN 0.678 nan 8.240 nan 0.000 0.511 330 I N 2.651 123.279 120.570 0.098 0.000 2.411 330 I HA 0.371 4.554 4.170 0.020 0.000 0.284 330 I C 0.805 176.941 176.117 0.031 0.000 1.012 330 I CA -0.807 60.487 61.300 -0.010 0.000 1.119 330 I CB 1.932 39.873 38.000 -0.098 0.000 1.261 330 I HN 0.958 nan 8.210 nan 0.000 0.448 331 T N -0.109 114.462 114.554 0.028 0.000 2.824 331 T HA 0.138 4.500 4.350 0.020 0.000 0.277 331 T C 1.456 176.172 174.700 0.027 0.000 0.975 331 T CA -0.032 62.086 62.100 0.030 0.000 0.966 331 T CB 1.245 70.130 68.868 0.027 0.000 1.054 331 T HN 0.719 nan 8.240 nan 0.000 0.533 332 T N -1.905 112.663 114.554 0.023 0.000 2.833 332 T HA -0.114 4.248 4.350 0.020 0.000 0.269 332 T C 1.725 176.440 174.700 0.026 0.000 1.054 332 T CA 1.018 63.131 62.100 0.023 0.000 1.135 332 T CB -0.369 68.509 68.868 0.016 0.000 0.869 332 T HN 0.665 nan 8.240 nan 0.000 0.466 333 K N 1.244 121.657 120.400 0.023 0.000 1.985 333 K HA -0.153 4.179 4.320 0.020 0.000 0.210 333 K C 2.375 178.991 176.600 0.027 0.000 1.047 333 K CA 1.786 58.085 56.287 0.020 0.000 0.932 333 K CB -0.223 32.286 32.500 0.015 0.000 0.716 333 K HN 0.523 nan 8.250 nan 0.000 0.439 334 E N 0.625 120.843 120.200 0.031 0.000 2.153 334 E HA -0.204 4.159 4.350 0.020 0.000 0.194 334 E C 1.991 178.642 176.600 0.086 0.000 0.988 334 E CA 0.871 57.295 56.400 0.040 0.000 0.811 334 E CB -0.071 29.648 29.700 0.031 0.000 0.746 334 E HN 0.171 nan 8.360 nan 0.000 0.466 335 L N 0.649 121.929 121.223 0.095 0.000 1.988 335 L HA -0.028 4.325 4.340 0.020 0.000 0.207 335 L C 2.264 179.200 176.870 0.110 0.000 1.071 335 L CA 2.314 57.239 54.840 0.141 0.000 0.744 335 L CB -1.072 41.034 42.059 0.077 0.000 0.893 335 L HN 0.082 nan 8.230 nan 0.000 0.433 336 G N -1.771 107.067 108.800 0.063 0.000 2.440 336 G HA2 -0.290 3.682 3.960 0.020 0.000 0.218 336 G HA3 -0.290 3.682 3.960 0.020 0.000 0.218 336 G C 1.436 176.357 174.900 0.035 0.000 1.154 336 G CA 1.345 46.471 45.100 0.044 0.000 0.767 336 G HN 0.453 nan 8.290 nan 0.000 0.552 337 T N 0.729 115.300 114.554 0.028 0.000 2.699 337 T HA -0.144 4.218 4.350 0.020 0.000 0.268 337 T C 2.519 177.217 174.700 -0.004 0.000 1.036 337 T CA 1.385 63.490 62.100 0.007 0.000 1.147 337 T CB -0.279 68.589 68.868 -0.001 0.000 0.862 337 T HN 0.090 nan 8.240 nan 0.000 0.446 338 V N 1.511 121.432 119.914 0.012 0.000 2.307 338 V HA -0.147 3.986 4.120 0.020 0.000 0.245 338 V C 2.472 178.565 176.094 -0.002 0.000 1.045 338 V CA 1.670 63.956 62.300 -0.023 0.000 1.024 338 V CB -0.601 31.205 31.823 -0.028 0.000 0.651 338 V HN 0.502 nan 8.190 nan 0.000 0.449 339 M N -0.712 118.918 119.600 0.049 0.000 2.159 339 M HA -0.173 4.319 4.480 0.020 0.000 0.263 339 M C 2.393 178.701 176.300 0.014 0.000 1.063 339 M CA 1.768 57.094 55.300 0.043 0.000 1.110 339 M CB -0.549 32.088 32.600 0.062 0.000 1.374 339 M HN 0.192 nan 8.290 nan 0.000 0.411 340 R N -0.233 120.272 120.500 0.008 0.000 2.092 340 R HA -0.044 4.308 4.340 0.020 0.000 0.231 340 R C 2.404 178.697 176.300 -0.012 0.000 1.119 340 R CA 1.432 57.532 56.100 0.000 0.000 0.970 340 R CB -0.340 29.960 30.300 0.001 0.000 0.864 340 R HN 0.295 nan 8.270 nan 0.000 0.440 341 S N 1.141 116.823 115.700 -0.029 0.000 2.382 341 S HA -0.036 4.446 4.470 0.020 0.000 0.228 341 S C 1.579 176.150 174.600 -0.048 0.000 1.027 341 S CA 0.879 59.048 58.200 -0.052 0.000 0.991 341 S CB -0.009 63.140 63.200 -0.084 0.000 0.823 341 S HN 0.245 nan 8.310 nan 0.000 0.469 342 L N 0.977 122.173 121.223 -0.045 0.000 2.660 342 L HA 0.205 4.557 4.340 0.020 0.000 0.238 342 L C 1.529 178.388 176.870 -0.020 0.000 1.161 342 L CA 0.235 55.047 54.840 -0.046 0.000 0.937 342 L CB -0.617 41.407 42.059 -0.058 0.000 1.122 342 L HN 0.492 nan 8.230 nan 0.000 0.435 343 G N -0.318 108.478 108.800 -0.005 0.000 2.143 343 G HA2 -0.272 3.701 3.960 0.020 0.000 0.249 343 G HA3 -0.272 3.701 3.960 0.020 0.000 0.249 343 G C 0.178 175.078 174.900 0.001 0.000 0.981 343 G CA -0.062 45.039 45.100 0.002 0.000 0.665 343 G HN 0.463 nan 8.290 nan 0.000 0.528 344 Q N -0.533 119.269 119.800 0.003 0.000 2.215 344 Q HA 0.631 4.984 4.340 0.020 0.000 0.256 344 Q C -0.446 175.560 176.000 0.011 0.000 0.972 344 Q CA -0.843 54.965 55.803 0.009 0.000 0.889 344 Q CB 1.203 29.951 28.738 0.017 0.000 1.281 344 Q HN 0.107 nan 8.270 nan 0.000 0.456 345 N N 1.767 120.474 118.700 0.012 0.000 2.640 345 N HA 0.335 5.087 4.740 0.020 0.000 0.262 345 N C -2.765 172.753 175.510 0.012 0.000 1.174 345 N CA -1.194 51.862 53.050 0.011 0.000 0.791 345 N CB 1.258 39.749 38.487 0.007 0.000 1.279 345 N HN 0.359 nan 8.380 nan 0.000 0.535 346 P HA 0.349 nan 4.420 nan 0.000 0.284 346 P C 0.229 177.536 177.300 0.012 0.000 1.258 346 P CA -0.376 62.733 63.100 0.015 0.000 0.824 346 P CB 0.796 32.508 31.700 0.020 0.000 1.038 347 T N -2.177 112.383 114.554 0.010 0.000 2.770 347 T HA 0.143 4.505 4.350 0.020 0.000 0.281 347 T C 1.158 175.863 174.700 0.009 0.000 0.981 347 T CA -0.105 62.000 62.100 0.008 0.000 0.955 347 T CB 0.719 69.591 68.868 0.006 0.000 1.060 347 T HN 0.313 nan 8.240 nan 0.000 0.531 348 E N 0.440 120.644 120.200 0.007 0.000 2.072 348 E HA 0.029 4.391 4.350 0.020 0.000 0.191 348 E C 2.292 178.896 176.600 0.006 0.000 0.985 348 E CA 1.719 58.123 56.400 0.007 0.000 0.801 348 E CB -1.017 28.686 29.700 0.005 0.000 0.750 348 E HN 0.765 nan 8.360 nan 0.000 0.452 349 A N 0.749 123.571 122.820 0.004 0.000 1.902 349 A HA -0.211 4.121 4.320 0.020 0.000 0.217 349 A C 2.076 179.663 177.584 0.004 0.000 1.181 349 A CA 1.749 53.788 52.037 0.003 0.000 0.623 349 A CB -0.589 18.413 19.000 0.002 0.000 0.818 349 A HN 0.345 nan 8.150 nan 0.000 0.443 350 E N -0.612 119.591 120.200 0.006 0.000 2.051 350 E HA -0.191 4.171 4.350 0.020 0.000 0.192 350 E C 1.891 178.496 176.600 0.008 0.000 0.991 350 E CA 1.146 57.550 56.400 0.007 0.000 0.799 350 E CB -0.281 29.424 29.700 0.009 0.000 0.748 350 E HN 0.397 nan 8.360 nan 0.000 0.449 351 L N 1.107 122.336 121.223 0.011 0.000 1.990 351 L HA -0.258 4.094 4.340 0.020 0.000 0.213 351 L C 2.535 179.410 176.870 0.009 0.000 1.072 351 L CA 1.779 56.626 54.840 0.013 0.000 0.755 351 L CB -1.032 41.036 42.059 0.016 0.000 0.889 351 L HN 0.116 nan 8.230 nan 0.000 0.432 352 Q N -0.310 119.493 119.800 0.006 0.000 2.061 352 Q HA -0.209 4.143 4.340 0.020 0.000 0.204 352 Q C 1.816 177.817 176.000 0.002 0.000 0.984 352 Q CA 1.975 57.780 55.803 0.003 0.000 0.846 352 Q CB -0.237 28.502 28.738 0.001 0.000 0.902 352 Q HN 0.474 nan 8.270 nan 0.000 0.421 353 D N -0.796 119.605 120.400 0.001 0.000 2.144 353 D HA -0.135 4.517 4.640 0.020 0.000 0.199 353 D C 1.789 178.088 176.300 -0.003 0.000 0.984 353 D CA 1.184 55.184 54.000 -0.001 0.000 0.834 353 D CB -0.158 40.642 40.800 -0.000 0.000 0.955 353 D HN 0.372 nan 8.370 nan 0.000 0.465 354 M N -0.142 119.457 119.600 -0.002 0.000 2.086 354 M HA -0.092 4.400 4.480 0.020 0.000 0.261 354 M C 2.232 178.526 176.300 -0.011 0.000 1.067 354 M CA 1.148 56.444 55.300 -0.007 0.000 1.116 354 M CB -0.108 32.490 32.600 -0.003 0.000 1.348 354 M HN -0.014 nan 8.290 nan 0.000 0.407 355 I N 0.102 120.669 120.570 -0.004 0.000 2.202 355 I HA -0.303 3.879 4.170 0.020 0.000 0.242 355 I C 2.271 178.388 176.117 0.000 0.000 1.091 355 I CA 1.038 62.337 61.300 -0.000 0.000 1.368 355 I CB -0.665 37.341 38.000 0.009 0.000 1.058 355 I HN 0.387 nan 8.210 nan 0.000 0.410 356 N N 1.049 119.749 118.700 0.000 0.000 2.348 356 N HA -0.247 4.505 4.740 0.020 0.000 0.185 356 N C 1.665 177.172 175.510 -0.004 0.000 1.019 356 N CA 1.347 54.397 53.050 -0.000 0.000 0.880 356 N CB -0.071 38.415 38.487 -0.001 0.000 0.965 356 N HN 0.288 nan 8.380 nan 0.000 0.437 357 E N -0.222 119.972 120.200 -0.010 0.000 2.107 357 E HA -0.059 4.304 4.350 0.020 0.000 0.191 357 E C 1.682 178.268 176.600 -0.024 0.000 0.982 357 E CA 1.131 57.521 56.400 -0.017 0.000 0.809 357 E CB 0.045 29.733 29.700 -0.020 0.000 0.756 357 E HN 0.270 nan 8.360 nan 0.000 0.459 358 V N -1.911 117.987 119.914 -0.026 0.000 3.605 358 V HA 0.227 4.360 4.120 0.020 0.000 0.284 358 V C 0.661 176.742 176.094 -0.022 0.000 1.386 358 V CA 0.349 62.627 62.300 -0.038 0.000 1.053 358 V CB 0.232 32.020 31.823 -0.058 0.000 0.857 358 V HN 0.020 nan 8.190 nan 0.000 0.436 359 D N 1.690 122.087 120.400 -0.005 0.000 2.619 359 D HA 0.470 5.122 4.640 0.020 0.000 0.224 359 D C 1.367 177.674 176.300 0.012 0.000 1.133 359 D CA 0.620 54.625 54.000 0.009 0.000 1.017 359 D CB 0.990 41.801 40.800 0.019 0.000 1.077 359 D HN 0.357 nan 8.370 nan 0.000 0.503 360 A N 3.002 125.825 122.820 0.006 0.000 1.877 360 A HA -0.215 4.117 4.320 0.020 0.000 0.216 360 A C 1.763 179.372 177.584 0.041 0.000 1.186 360 A CA 1.700 53.745 52.037 0.013 0.000 0.620 360 A CB -0.321 18.678 19.000 -0.002 0.000 0.822 360 A HN 0.538 nan 8.150 nan 0.000 0.443 361 D N -1.144 119.290 120.400 0.056 0.000 2.149 361 D HA 0.127 4.779 4.640 0.020 0.000 0.198 361 D C 1.371 177.727 176.300 0.092 0.000 0.990 361 D CA 1.381 55.446 54.000 0.108 0.000 0.839 361 D CB -0.913 39.939 40.800 0.088 0.000 0.948 361 D HN 1.132 nan 8.370 nan 0.000 0.460 362 G N -0.018 108.816 108.800 0.056 0.000 2.140 362 G HA2 -0.289 3.683 3.960 0.020 0.000 0.211 362 G HA3 -0.289 3.683 3.960 0.020 0.000 0.211 362 G C 0.678 175.610 174.900 0.053 0.000 1.013 362 G CA 0.252 45.381 45.100 0.048 0.000 0.705 362 G HN 0.403 nan 8.290 nan 0.000 0.508 363 N N 0.280 119.018 118.700 0.063 0.000 2.106 363 N HA 0.127 4.879 4.740 0.020 0.000 0.188 363 N C 1.978 177.558 175.510 0.117 0.000 1.029 363 N CA 1.912 55.041 53.050 0.133 0.000 0.848 363 N CB 0.119 38.657 38.487 0.086 0.000 1.007 363 N HN 1.153 nan 8.380 nan 0.000 0.423 364 G N -0.037 108.799 108.800 0.060 0.000 4.373 364 G HA2 -0.163 3.809 3.960 0.020 0.000 0.195 364 G HA3 -0.163 3.809 3.960 0.020 0.000 0.195 364 G C 0.465 175.388 174.900 0.037 0.000 1.377 364 G CA 0.327 45.443 45.100 0.026 0.000 0.858 364 G HN 0.475 nan 8.290 nan 0.000 0.307 365 T N -0.511 114.080 114.554 0.061 0.000 2.946 365 T HA 0.747 5.109 4.350 0.020 0.000 0.295 365 T C 0.239 174.990 174.700 0.084 0.000 1.143 365 T CA -0.521 61.620 62.100 0.068 0.000 0.944 365 T CB 1.245 70.163 68.868 0.083 0.000 1.800 365 T HN 0.397 nan 8.240 nan 0.000 0.590 366 I N 1.834 122.476 120.570 0.120 0.000 2.355 366 I HA 0.345 4.527 4.170 0.020 0.000 0.288 366 I C -0.624 175.670 176.117 0.296 0.000 0.999 366 I CA -0.916 60.486 61.300 0.170 0.000 1.163 366 I CB 1.319 39.418 38.000 0.166 0.000 1.316 366 I HN 0.553 nan 8.210 nan 0.000 0.454 367 D N 4.221 124.739 120.400 0.196 0.000 2.329 367 D HA 0.054 4.706 4.640 0.020 0.000 0.246 367 D C 0.724 177.038 176.300 0.023 0.000 1.111 367 D CA -0.331 53.761 54.000 0.154 0.000 0.941 367 D CB 1.100 41.939 40.800 0.064 0.000 1.169 367 D HN 0.365 nan 8.370 nan 0.000 0.441 368 F N 2.193 121.876 119.950 -0.446 0.000 2.126 368 F HA -0.078 4.462 4.527 0.021 0.000 0.299 368 F C -1.110 174.399 175.800 -0.485 0.000 1.096 368 F CA 1.044 58.541 58.000 -0.837 0.000 1.255 368 F CB -1.125 37.368 39.000 -0.845 0.000 0.997 368 F HN 0.308 nan 8.300 nan 0.000 0.479 369 P HA -0.192 nan 4.420 nan 0.000 0.215 369 P C 1.366 178.431 177.300 -0.391 0.000 1.157 369 P CA 2.285 65.027 63.100 -0.596 0.000 0.868 369 P CB -0.137 31.376 31.700 -0.311 0.000 0.788 370 E N -1.451 118.623 120.200 -0.210 0.000 2.051 370 E HA -0.205 4.157 4.350 0.020 0.000 0.192 370 E C 1.912 178.422 176.600 -0.150 0.000 0.991 370 E CA 0.903 57.223 56.400 -0.132 0.000 0.799 370 E CB -0.772 28.907 29.700 -0.034 0.000 0.748 370 E HN 0.202 nan 8.360 nan 0.000 0.449 371 F N 1.372 121.168 119.950 -0.256 0.000 2.126 371 F HA -0.229 4.308 4.527 0.016 0.000 0.299 371 F C 2.103 177.637 175.800 -0.443 0.000 1.096 371 F CA 0.986 58.844 58.000 -0.237 0.000 1.255 371 F CB -0.053 38.929 39.000 -0.029 0.000 0.997 371 F HN -0.003 nan 8.300 nan 0.000 0.479 372 L N 0.396 121.330 121.223 -0.482 0.000 2.005 372 L HA -0.160 4.192 4.340 0.020 0.000 0.207 372 L C 2.810 179.364 176.870 -0.526 0.000 1.072 372 L CA 2.589 57.039 54.840 -0.650 0.000 0.744 372 L CB -1.458 40.128 42.059 -0.789 0.000 0.895 372 L HN 0.406 nan 8.230 nan 0.000 0.433 373 T N -3.126 111.196 114.554 -0.386 0.000 2.881 373 T HA -0.278 4.084 4.350 0.020 0.000 0.270 373 T C 1.921 176.451 174.700 -0.284 0.000 1.068 373 T CA 1.739 63.672 62.100 -0.279 0.000 1.131 373 T CB -0.525 68.224 68.868 -0.199 0.000 0.871 373 T HN 0.415 nan 8.240 nan 0.000 0.479 374 M N -0.225 119.170 119.600 -0.342 0.000 2.123 374 M HA 0.044 4.536 4.480 0.020 0.000 0.263 374 M C 1.956 178.023 176.300 -0.388 0.000 1.069 374 M CA 1.422 56.525 55.300 -0.329 0.000 1.133 374 M CB -0.135 32.256 32.600 -0.347 0.000 1.356 374 M HN 0.158 nan 8.290 nan 0.000 0.415 375 M N 0.666 119.907 119.600 -0.598 0.000 2.229 375 M HA 0.104 4.596 4.480 0.020 0.000 0.264 375 M C 1.077 177.112 176.300 -0.441 0.000 1.063 375 M CA 0.614 55.533 55.300 -0.636 0.000 1.114 375 M CB -1.726 30.151 32.600 -1.205 0.000 1.387 375 M HN 0.255 nan 8.290 nan 0.000 0.420 376 A N 0.778 123.342 122.820 -0.427 0.000 2.401 376 A HA 0.497 4.829 4.320 0.020 0.000 0.259 376 A C 0.988 178.480 177.584 -0.154 0.000 1.103 376 A CA 0.003 51.914 52.037 -0.210 0.000 0.789 376 A CB 0.776 19.669 19.000 -0.179 0.000 1.035 376 A HN 0.435 nan 8.150 nan 0.000 0.491 377 R N 0.221 120.669 120.500 -0.087 0.000 4.596 377 R HA 0.104 4.456 4.340 0.020 0.000 0.031 377 R C -0.789 175.490 176.300 -0.035 0.000 0.813 377 R CA 0.774 56.834 56.100 -0.068 0.000 2.401 377 R CB -0.742 29.509 30.300 -0.082 0.000 1.057 377 R HN 0.946 nan 8.270 nan 0.000 0.477 378 K N -0.084 120.301 120.400 -0.024 0.000 5.169 378 K HA -0.092 4.240 4.320 0.020 0.000 0.628 378 K C -0.651 175.945 176.600 -0.008 0.000 2.572 378 K CA 1.151 57.434 56.287 -0.007 0.000 1.957 378 K CB -0.451 32.048 32.500 -0.002 0.000 2.585 378 K HN 0.258 nan 8.250 nan 0.000 0.224 385 E N 1.807 122.039 120.200 0.053 0.000 2.371 385 E HA -0.009 4.354 4.350 0.020 0.000 0.194 385 E C 1.319 177.984 176.600 0.108 0.000 1.012 385 E CA 0.403 56.848 56.400 0.075 0.000 0.860 385 E CB -0.006 29.738 29.700 0.072 0.000 0.811 385 E HN 0.518 nan 8.360 nan 0.000 0.502 386 E N 1.297 121.551 120.200 0.091 0.000 2.200 386 E HA -0.321 4.041 4.350 0.020 0.000 0.211 386 E C 1.965 178.637 176.600 0.120 0.000 1.048 386 E CA 1.866 58.322 56.400 0.094 0.000 0.851 386 E CB -0.294 29.443 29.700 0.061 0.000 0.747 386 E HN 0.482 nan 8.360 nan 0.000 0.462 387 E N 0.720 120.989 120.200 0.115 0.000 2.209 387 E HA -0.202 4.160 4.350 0.020 0.000 0.196 387 E C 2.024 178.750 176.600 0.209 0.000 0.993 387 E CA 1.158 57.640 56.400 0.136 0.000 0.819 387 E CB -0.332 29.433 29.700 0.109 0.000 0.745 387 E HN 0.359 nan 8.360 nan 0.000 0.477 388 I N 0.859 121.570 120.570 0.235 0.000 2.193 388 I HA -0.186 3.997 4.170 0.020 0.000 0.240 388 I C 2.993 179.395 176.117 0.474 0.000 1.084 388 I CA 1.081 62.596 61.300 0.359 0.000 1.365 388 I CB -0.376 37.785 38.000 0.268 0.000 1.064 388 I HN 0.089 nan 8.210 nan 0.000 0.410 389 R N 1.045 121.783 120.500 0.397 0.000 2.105 389 R HA -0.265 4.088 4.340 0.020 0.000 0.239 389 R C 2.227 178.666 176.300 0.232 0.000 1.135 389 R CA 2.075 58.368 56.100 0.322 0.000 0.967 389 R CB -0.141 30.216 30.300 0.095 0.000 0.861 389 R HN 0.239 nan 8.270 nan 0.000 0.442 390 E N 0.451 120.768 120.200 0.195 0.000 2.077 390 E HA -0.121 4.241 4.350 0.020 0.000 0.193 390 E C 1.646 178.360 176.600 0.190 0.000 0.989 390 E CA 1.768 58.259 56.400 0.152 0.000 0.800 390 E CB -0.261 29.514 29.700 0.124 0.000 0.746 390 E HN 0.414 nan 8.360 nan 0.000 0.452 391 A N -0.223 122.772 122.820 0.291 0.000 1.972 391 A HA -0.111 4.221 4.320 0.020 0.000 0.219 391 A C 2.185 179.962 177.584 0.320 0.000 1.169 391 A CA 1.332 53.608 52.037 0.397 0.000 0.635 391 A CB -0.945 18.414 19.000 0.598 0.000 0.810 391 A HN 0.457 nan 8.150 nan 0.000 0.446 392 F N 0.806 120.685 119.950 -0.118 0.000 2.134 392 F HA -0.138 4.401 4.527 0.020 0.000 0.299 392 F C 2.381 178.081 175.800 -0.167 0.000 1.097 392 F CA 1.704 59.362 58.000 -0.571 0.000 1.264 392 F CB -0.194 38.537 39.000 -0.449 0.000 1.001 392 F HN 0.118 nan 8.300 nan 0.000 0.479 393 R N -0.251 120.242 120.500 -0.012 0.000 2.105 393 R HA -0.143 4.209 4.340 0.020 0.000 0.239 393 R C 2.110 178.350 176.300 -0.099 0.000 1.135 393 R CA 1.593 57.649 56.100 -0.073 0.000 0.967 393 R CB -0.889 29.417 30.300 0.011 0.000 0.861 393 R HN 0.268 nan 8.270 nan 0.000 0.442 394 V N 0.395 120.287 119.914 -0.036 0.000 2.343 394 V HA -0.220 3.912 4.120 0.020 0.000 0.247 394 V C 1.903 177.897 176.094 -0.166 0.000 1.051 394 V CA 1.734 63.986 62.300 -0.080 0.000 1.036 394 V CB -0.508 31.275 31.823 -0.067 0.000 0.654 394 V HN 0.153 nan 8.190 nan 0.000 0.451 395 F N -0.023 119.801 119.950 -0.210 0.000 2.163 395 F HA -0.013 4.526 4.527 0.020 0.000 0.297 395 F C 1.416 177.048 175.800 -0.281 0.000 1.094 395 F CA 1.291 59.164 58.000 -0.211 0.000 1.290 395 F CB -0.014 38.832 39.000 -0.257 0.000 1.017 395 F HN 0.126 nan 8.300 nan 0.000 0.483 396 D N 0.885 121.114 120.400 -0.284 0.000 2.517 396 D HA 0.031 4.683 4.640 0.020 0.000 0.220 396 D C 1.107 177.304 176.300 -0.171 0.000 1.158 396 D CA -0.049 53.764 54.000 -0.312 0.000 0.992 396 D CB 0.213 40.649 40.800 -0.607 0.000 1.058 396 D HN 0.350 nan 8.370 nan 0.000 0.516 397 K N 1.988 122.321 120.400 -0.112 0.000 2.026 397 K HA -0.186 4.146 4.320 0.020 0.000 0.208 397 K C 0.921 177.477 176.600 -0.074 0.000 1.048 397 K CA 1.325 57.558 56.287 -0.090 0.000 0.929 397 K CB -0.137 32.301 32.500 -0.103 0.000 0.713 397 K HN 0.178 nan 8.250 nan 0.000 0.439 398 D N 0.475 120.836 120.400 -0.065 0.000 2.277 398 D HA 0.010 4.662 4.640 0.020 0.000 0.208 398 D C 0.995 177.279 176.300 -0.026 0.000 0.962 398 D CA 0.788 54.764 54.000 -0.041 0.000 0.865 398 D CB -0.370 40.413 40.800 -0.028 0.000 0.939 398 D HN 0.479 nan 8.370 nan 0.000 0.510 399 G N 1.520 110.297 108.800 -0.039 0.000 2.353 399 G HA2 -0.293 3.679 3.960 0.020 0.000 0.294 399 G HA3 -0.293 3.679 3.960 0.020 0.000 0.294 399 G C 0.358 175.271 174.900 0.022 0.000 1.077 399 G CA 0.416 45.502 45.100 -0.023 0.000 1.098 399 G HN 0.605 nan 8.290 nan 0.000 0.511 400 N N -0.509 118.226 118.700 0.058 0.000 2.171 400 N HA 0.409 5.161 4.740 0.020 0.000 0.212 400 N C 1.575 177.189 175.510 0.173 0.000 1.184 400 N CA 0.863 53.984 53.050 0.117 0.000 0.888 400 N CB 0.367 38.936 38.487 0.137 0.000 1.038 400 N HN 1.654 nan 8.380 nan 0.000 0.517 401 G N -1.171 107.711 108.800 0.137 0.000 2.179 401 G HA2 -0.200 3.772 3.960 0.020 0.000 0.220 401 G HA3 -0.200 3.772 3.960 0.020 0.000 0.220 401 G C -0.756 174.090 174.900 -0.091 0.000 0.990 401 G CA 0.029 45.158 45.100 0.049 0.000 0.646 401 G HN 0.343 nan 8.290 nan 0.000 0.517 402 Y N -0.392 120.047 120.300 0.233 0.000 2.512 402 Y HA 0.715 5.278 4.550 0.021 0.000 0.348 402 Y C 0.420 176.363 175.900 0.072 0.000 0.990 402 Y CA -1.174 57.046 58.100 0.200 0.000 1.033 402 Y CB 1.625 40.157 38.460 0.119 0.000 1.259 402 Y HN 0.066 nan 8.280 nan 0.000 0.461 403 I N 2.908 123.617 120.570 0.231 0.000 2.312 403 I HA 0.314 4.496 4.170 0.020 0.000 0.290 403 I C -0.122 176.079 176.117 0.140 0.000 1.008 403 I CA -0.441 60.922 61.300 0.106 0.000 1.226 403 I CB 1.093 39.136 38.000 0.073 0.000 1.371 403 I HN 0.647 nan 8.210 nan 0.000 0.468 404 S N 4.560 120.322 115.700 0.104 0.000 2.672 404 S HA 0.523 5.005 4.470 0.020 0.000 0.276 404 S C 1.168 175.820 174.600 0.086 0.000 1.207 404 S CA -0.277 57.974 58.200 0.085 0.000 1.002 404 S CB 1.889 65.122 63.200 0.055 0.000 0.998 404 S HN 0.693 nan 8.310 nan 0.000 0.542 405 A N 1.437 124.299 122.820 0.071 0.000 1.978 405 A HA 0.099 4.431 4.320 0.020 0.000 0.220 405 A C 2.280 179.908 177.584 0.073 0.000 1.170 405 A CA 1.867 53.947 52.037 0.071 0.000 0.636 405 A CB -1.593 17.439 19.000 0.053 0.000 0.810 405 A HN 1.282 nan 8.150 nan 0.000 0.448 406 A N -0.115 122.742 122.820 0.060 0.000 1.855 406 A HA -0.142 4.190 4.320 0.020 0.000 0.215 406 A C 1.908 179.543 177.584 0.084 0.000 1.191 406 A CA 1.512 53.584 52.037 0.060 0.000 0.613 406 A CB -0.589 18.429 19.000 0.030 0.000 0.829 406 A HN 0.601 nan 8.150 nan 0.000 0.442 407 E N -0.640 119.601 120.200 0.068 0.000 2.118 407 E HA -0.209 4.154 4.350 0.020 0.000 0.195 407 E C 1.920 178.611 176.600 0.152 0.000 0.992 407 E CA 1.239 57.687 56.400 0.080 0.000 0.804 407 E CB -0.282 29.445 29.700 0.044 0.000 0.741 407 E HN 0.475 nan 8.360 nan 0.000 0.458 408 L N 1.377 122.702 121.223 0.170 0.000 2.046 408 L HA -0.147 4.205 4.340 0.020 0.000 0.208 408 L C 2.113 179.079 176.870 0.159 0.000 1.077 408 L CA 1.700 56.675 54.840 0.225 0.000 0.747 408 L CB -0.241 41.938 42.059 0.201 0.000 0.896 408 L HN -0.079 nan 8.230 nan 0.000 0.432 409 R N -1.584 118.989 120.500 0.121 0.000 2.096 409 R HA -0.222 4.130 4.340 0.020 0.000 0.235 409 R C 2.287 178.633 176.300 0.077 0.000 1.127 409 R CA 1.549 57.700 56.100 0.087 0.000 0.968 409 R CB -0.587 29.759 30.300 0.075 0.000 0.861 409 R HN 0.521 nan 8.270 nan 0.000 0.440 410 H N 0.089 119.163 119.070 0.007 0.000 2.389 410 H HA -0.044 4.524 4.556 0.020 0.000 0.299 410 H C 1.882 177.180 175.328 -0.050 0.000 1.081 410 H CA 1.504 57.540 56.048 -0.020 0.000 1.345 410 H CB 0.134 29.883 29.762 -0.023 0.000 1.393 410 H HN -0.095 nan 8.280 nan 0.000 0.520 411 V N 0.213 120.136 119.914 0.014 0.000 2.307 411 V HA -0.279 3.853 4.120 0.020 0.000 0.245 411 V C 2.408 178.431 176.094 -0.118 0.000 1.045 411 V CA 1.662 63.888 62.300 -0.123 0.000 1.024 411 V CB -0.452 31.212 31.823 -0.264 0.000 0.651 411 V HN 0.447 nan 8.190 nan 0.000 0.449 412 M N -0.068 119.509 119.600 -0.039 0.000 2.073 412 M HA -0.189 4.304 4.480 0.020 0.000 0.258 412 M C 2.321 178.576 176.300 -0.076 0.000 1.070 412 M CA 2.303 57.585 55.300 -0.030 0.000 1.103 412 M CB -1.924 30.686 32.600 0.016 0.000 1.321 412 M HN 0.389 nan 8.290 nan 0.000 0.405 413 T N 0.938 115.435 114.554 -0.096 0.000 2.684 413 T HA -0.161 4.201 4.350 0.020 0.000 0.267 413 T C 1.669 176.271 174.700 -0.163 0.000 1.036 413 T CA 1.898 63.922 62.100 -0.126 0.000 1.148 413 T CB -0.591 68.186 68.868 -0.152 0.000 0.863 413 T HN 0.477 nan 8.240 nan 0.000 0.436 414 N N 0.899 119.465 118.700 -0.223 0.000 2.061 414 N HA -0.046 4.707 4.740 0.020 0.000 0.193 414 N C 1.604 177.016 175.510 -0.163 0.000 1.030 414 N CA 0.954 53.879 53.050 -0.208 0.000 0.856 414 N CB -0.389 37.965 38.487 -0.223 0.000 1.023 414 N HN 0.299 nan 8.380 nan 0.000 0.424 415 L N -0.019 121.106 121.223 -0.163 0.000 2.633 415 L HA 0.052 4.404 4.340 0.020 0.000 0.235 415 L C 0.979 177.758 176.870 -0.151 0.000 1.163 415 L CA 0.255 54.989 54.840 -0.177 0.000 0.859 415 L CB -0.615 41.340 42.059 -0.173 0.000 0.973 415 L HN 0.315 nan 8.230 nan 0.000 0.451 416 G N 1.041 109.769 108.800 -0.120 0.000 2.248 416 G HA2 -0.270 3.702 3.960 0.020 0.000 0.252 416 G HA3 -0.270 3.702 3.960 0.020 0.000 0.252 416 G C -0.158 174.699 174.900 -0.072 0.000 1.085 416 G CA -0.025 45.020 45.100 -0.093 0.000 0.845 416 G HN 0.450 nan 8.290 nan 0.000 0.494 417 E N -0.208 119.954 120.200 -0.064 0.000 2.212 417 E HA 0.602 4.964 4.350 0.020 0.000 0.268 417 E C 0.272 176.855 176.600 -0.028 0.000 0.902 417 E CA -1.014 55.362 56.400 -0.040 0.000 0.779 417 E CB 0.772 30.454 29.700 -0.030 0.000 1.172 417 E HN 0.217 nan 8.360 nan 0.000 0.409 418 K N 4.460 124.849 120.400 -0.017 0.000 2.457 418 K HA 0.298 4.630 4.320 0.020 0.000 0.226 418 K C -0.626 175.972 176.600 -0.002 0.000 1.114 418 K CA -0.383 55.897 56.287 -0.012 0.000 1.089 418 K CB 0.387 32.880 32.500 -0.011 0.000 1.739 418 K HN 0.274 nan 8.250 nan 0.000 0.473 419 L N 1.803 123.027 121.223 0.002 0.000 2.309 419 L HA 0.284 4.637 4.340 0.020 0.000 0.282 419 L C 0.880 177.757 176.870 0.012 0.000 1.036 419 L CA -0.054 54.793 54.840 0.011 0.000 0.806 419 L CB 1.560 43.631 42.059 0.021 0.000 1.220 419 L HN 0.472 nan 8.230 nan 0.000 0.429 420 T N 0.939 115.501 114.554 0.013 0.000 2.885 420 T HA 0.045 4.407 4.350 0.020 0.000 0.356 420 T C 0.699 175.410 174.700 0.018 0.000 1.137 420 T CA -0.388 61.719 62.100 0.013 0.000 1.014 420 T CB 0.678 69.552 68.868 0.011 0.000 1.410 420 T HN 0.502 nan 8.240 nan 0.000 0.532 421 D N -0.135 120.276 120.400 0.017 0.000 2.338 421 D HA 0.020 4.672 4.640 0.020 0.000 0.208 421 D C 2.008 178.320 176.300 0.020 0.000 0.997 421 D CA 0.332 54.344 54.000 0.021 0.000 0.880 421 D CB 0.111 40.922 40.800 0.018 0.000 0.980 421 D HN 0.436 nan 8.370 nan 0.000 0.509 422 E N 0.938 121.148 120.200 0.017 0.000 2.158 422 E HA -0.094 4.268 4.350 0.020 0.000 0.191 422 E C 1.710 178.321 176.600 0.017 0.000 0.982 422 E CA 0.463 56.872 56.400 0.015 0.000 0.823 422 E CB 0.061 29.768 29.700 0.011 0.000 0.766 422 E HN 0.428 nan 8.360 nan 0.000 0.468 423 E N 0.665 120.876 120.200 0.019 0.000 2.076 423 E HA -0.079 4.283 4.350 0.020 0.000 0.190 423 E C 2.170 178.787 176.600 0.028 0.000 0.979 423 E CA 0.546 56.958 56.400 0.020 0.000 0.807 423 E CB 0.315 30.026 29.700 0.019 0.000 0.761 423 E HN -0.037 nan 8.360 nan 0.000 0.454 424 V N 1.962 121.896 119.914 0.034 0.000 2.295 424 V HA -0.268 3.864 4.120 0.020 0.000 0.246 424 V C 1.670 177.790 176.094 0.044 0.000 1.049 424 V CA 2.049 64.377 62.300 0.046 0.000 1.024 424 V CB -0.485 31.369 31.823 0.051 0.000 0.648 424 V HN 0.263 nan 8.190 nan 0.000 0.447 425 D N -0.316 120.106 120.400 0.036 0.000 2.149 425 D HA -0.204 4.448 4.640 0.020 0.000 0.198 425 D C 2.150 178.467 176.300 0.029 0.000 0.990 425 D CA 1.487 55.507 54.000 0.032 0.000 0.839 425 D CB -0.194 40.621 40.800 0.025 0.000 0.948 425 D HN 0.515 nan 8.370 nan 0.000 0.460 426 E N 0.219 120.434 120.200 0.024 0.000 2.077 426 E HA -0.122 4.240 4.350 0.020 0.000 0.193 426 E C 2.131 178.743 176.600 0.021 0.000 0.989 426 E CA 0.911 57.322 56.400 0.019 0.000 0.800 426 E CB -0.114 29.595 29.700 0.015 0.000 0.746 426 E HN 0.254 nan 8.360 nan 0.000 0.452 427 M N -0.314 119.303 119.600 0.028 0.000 2.099 427 M HA -0.144 4.348 4.480 0.020 0.000 0.262 427 M C 1.961 178.279 176.300 0.031 0.000 1.067 427 M CA 0.984 56.302 55.300 0.030 0.000 1.124 427 M CB -0.293 32.336 32.600 0.047 0.000 1.353 427 M HN 0.170 nan 8.290 nan 0.000 0.410 428 I N 0.297 120.893 120.570 0.043 0.000 2.118 428 I HA -0.328 3.854 4.170 0.020 0.000 0.241 428 I C 2.507 178.646 176.117 0.037 0.000 1.070 428 I CA 1.743 63.073 61.300 0.049 0.000 1.327 428 I CB -1.266 36.767 38.000 0.055 0.000 1.034 428 I HN 0.413 nan 8.210 nan 0.000 0.405 429 R N 0.934 121.450 120.500 0.028 0.000 2.159 429 R HA -0.230 4.122 4.340 0.020 0.000 0.237 429 R C 1.977 178.285 176.300 0.013 0.000 1.131 429 R CA 1.654 57.767 56.100 0.020 0.000 0.982 429 R CB -0.122 30.187 30.300 0.016 0.000 0.868 429 R HN 0.200 nan 8.270 nan 0.000 0.453 430 E N -0.674 119.530 120.200 0.008 0.000 2.427 430 E HA -0.011 4.351 4.350 0.020 0.000 0.196 430 E C 0.739 177.332 176.600 -0.012 0.000 1.028 430 E CA 1.054 57.452 56.400 -0.004 0.000 0.864 430 E CB 0.423 30.118 29.700 -0.009 0.000 0.813 430 E HN 0.474 nan 8.360 nan 0.000 0.514 431 A N -0.402 122.417 122.820 -0.001 0.000 2.377 431 A HA 0.126 4.458 4.320 0.020 0.000 0.209 431 A C 0.389 177.986 177.584 0.021 0.000 1.359 431 A CA 0.038 52.072 52.037 -0.005 0.000 1.026 431 A CB 0.155 19.148 19.000 -0.013 0.000 1.224 431 A HN 0.142 nan 8.150 nan 0.000 0.528 432 D N 1.088 121.509 120.400 0.035 0.000 2.398 432 D HA 0.229 4.882 4.640 0.020 0.000 0.250 432 D C 0.878 177.199 176.300 0.035 0.000 1.287 432 D CA 0.066 54.096 54.000 0.050 0.000 0.992 432 D CB -0.177 40.655 40.800 0.053 0.000 1.071 432 D HN 0.415 nan 8.370 nan 0.000 0.514 433 I N 1.865 122.456 120.570 0.034 0.000 2.333 433 I HA -0.148 4.034 4.170 0.020 0.000 0.246 433 I C 1.668 177.801 176.117 0.027 0.000 1.106 433 I CA 0.690 62.002 61.300 0.021 0.000 1.411 433 I CB -0.033 37.974 38.000 0.011 0.000 1.082 433 I HN 0.347 nan 8.210 nan 0.000 0.420 434 D N 0.716 121.141 120.400 0.041 0.000 2.347 434 D HA 0.006 4.659 4.640 0.020 0.000 0.213 434 D C 1.539 177.860 176.300 0.035 0.000 0.985 434 D CA 0.799 54.823 54.000 0.041 0.000 0.879 434 D CB -0.267 40.568 40.800 0.058 0.000 0.919 434 D HN 0.333 nan 8.370 nan 0.000 0.526 435 G N 1.585 110.407 108.800 0.037 0.000 2.160 435 G HA2 -0.291 3.682 3.960 0.020 0.000 0.244 435 G HA3 -0.291 3.682 3.960 0.020 0.000 0.244 435 G C 0.470 175.385 174.900 0.025 0.000 1.022 435 G CA 0.475 45.593 45.100 0.028 0.000 0.741 435 G HN 0.555 nan 8.290 nan 0.000 0.508 436 D N -0.436 119.984 120.400 0.033 0.000 2.349 436 D HA 0.336 4.989 4.640 0.020 0.000 0.224 436 D C 1.849 178.154 176.300 0.008 0.000 1.029 436 D CA 0.612 54.618 54.000 0.011 0.000 0.879 436 D CB -0.599 40.201 40.800 -0.000 0.000 0.906 436 D HN 1.574 nan 8.370 nan 0.000 0.528 437 G N -0.554 108.263 108.800 0.029 0.000 2.179 437 G HA2 -0.266 3.706 3.960 0.020 0.000 0.260 437 G HA3 -0.266 3.706 3.960 0.020 0.000 0.260 437 G C 0.224 175.155 174.900 0.052 0.000 0.977 437 G CA 0.384 45.503 45.100 0.032 0.000 0.641 437 G HN 0.438 nan 8.290 nan 0.000 0.533 438 Q N -1.274 118.574 119.800 0.081 0.000 2.814 438 Q HA 0.766 5.118 4.340 0.020 0.000 0.283 438 Q C -0.447 175.668 176.000 0.191 0.000 1.071 438 Q CA -0.710 55.178 55.803 0.143 0.000 0.849 438 Q CB 2.170 31.010 28.738 0.171 0.000 1.437 438 Q HN 0.431 nan 8.270 nan 0.000 0.492 439 V N 2.710 122.778 119.914 0.257 0.000 2.445 439 V HA 0.178 4.311 4.120 0.020 0.000 0.283 439 V C -0.303 175.994 176.094 0.338 0.000 1.014 439 V CA -0.964 61.490 62.300 0.257 0.000 0.852 439 V CB 1.087 33.044 31.823 0.222 0.000 1.021 439 V HN 0.745 nan 8.190 nan 0.000 0.435 440 N N 3.054 121.903 118.700 0.249 0.000 2.327 440 N HA 0.094 4.847 4.740 0.020 0.000 0.257 440 N C 0.963 176.461 175.510 -0.021 0.000 1.281 440 N CA -0.366 52.706 53.050 0.036 0.000 0.942 440 N CB 0.576 38.966 38.487 -0.161 0.000 1.199 440 N HN 0.402 nan 8.380 nan 0.000 0.532 441 Y N -0.099 119.885 120.300 -0.526 0.000 2.114 441 Y HA -0.117 4.444 4.550 0.020 0.000 0.284 441 Y C 1.747 177.466 175.900 -0.302 0.000 1.143 441 Y CA 1.996 59.596 58.100 -0.833 0.000 1.135 441 Y CB -0.454 37.462 38.460 -0.907 0.000 0.980 441 Y HN 0.664 nan 8.280 nan 0.000 0.499 442 E N 0.211 120.247 120.200 -0.273 0.000 2.331 442 E HA -0.177 4.185 4.350 0.020 0.000 0.199 442 E C 1.876 178.362 176.600 -0.190 0.000 1.008 442 E CA 1.597 57.843 56.400 -0.256 0.000 0.843 442 E CB -0.097 29.538 29.700 -0.110 0.000 0.761 442 E HN 0.662 nan 8.360 nan 0.000 0.507 443 E N -1.206 118.928 120.200 -0.111 0.000 2.166 443 E HA 0.011 4.374 4.350 0.020 0.000 0.192 443 E C 1.446 178.017 176.600 -0.049 0.000 0.967 443 E CA 0.029 56.397 56.400 -0.052 0.000 0.840 443 E CB -0.079 29.632 29.700 0.019 0.000 0.795 443 E HN 0.218 nan 8.360 nan 0.000 0.470 444 F N 1.268 121.121 119.950 -0.162 0.000 2.134 444 F HA -0.241 4.298 4.527 0.019 0.000 0.299 444 F C 1.954 177.632 175.800 -0.204 0.000 1.097 444 F CA 1.126 59.050 58.000 -0.126 0.000 1.264 444 F CB -0.069 38.954 39.000 0.039 0.000 1.001 444 F HN -0.186 nan 8.300 nan 0.000 0.479 445 V N 0.360 120.131 119.914 -0.238 0.000 2.237 445 V HA -0.343 3.789 4.120 0.020 0.000 0.245 445 V C 2.337 178.280 176.094 -0.251 0.000 1.046 445 V CA 2.254 64.368 62.300 -0.309 0.000 1.007 445 V CB -0.898 30.640 31.823 -0.475 0.000 0.638 445 V HN 0.413 nan 8.190 nan 0.000 0.445 446 Q N -0.486 119.188 119.800 -0.211 0.000 2.234 446 Q HA -0.246 4.106 4.340 0.020 0.000 0.206 446 Q C 1.905 177.812 176.000 -0.156 0.000 0.980 446 Q CA 2.078 57.790 55.803 -0.152 0.000 0.869 446 Q CB -0.438 28.231 28.738 -0.116 0.000 0.912 446 Q HN 0.569 nan 8.270 nan 0.000 0.436 447 M N -0.690 118.788 119.600 -0.203 0.000 2.394 447 M HA 0.081 4.573 4.480 0.020 0.000 0.264 447 M C 0.509 176.664 176.300 -0.242 0.000 1.073 447 M CA 1.354 56.528 55.300 -0.211 0.000 1.111 447 M CB 0.221 32.673 32.600 -0.246 0.000 1.401 447 M HN 0.234 nan 8.290 nan 0.000 0.448 448 M N 0.549 119.977 119.600 -0.286 0.000 2.866 448 M HA 0.242 4.734 4.480 0.020 0.000 0.319 448 M C -0.749 175.469 176.300 -0.138 0.000 1.244 448 M CA -0.083 55.077 55.300 -0.234 0.000 0.974 448 M CB -0.195 32.218 32.600 -0.312 0.000 1.291 448 M HN 0.034 nan 8.290 nan 0.000 0.513 449 T N 0.000 114.485 114.554 -0.116 0.000 3.816 449 T HA 0.000 4.362 4.350 0.020 0.000 0.228 449 T CA 0.000 62.054 62.100 -0.077 0.000 1.349 449 T CB 0.000 68.823 68.868 -0.074 0.000 0.612 449 T HN 0.000 nan 8.240 nan 0.000 0.658