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 3ly1_1_C DATA FIRST_RESID 48 DATA SEQUENCE AAFTAPSTDN PIRINFNENP LGXSPKAQAA ARDAVVKANR YAKNEILXLG DATA SEQUENCE NKLAAHHQVE APSILLTAGS SEGIRAAIEA YASLEAQLVI PELTYGDGEH DATA SEQUENCE FAKIAGXKVT KVKXLDNWAF DIEGLKAAVA AYSGPSIVYL VNPNNPTGTI DATA SEQUENCE TPADVIEPWI ASKPANTXFI VDEAYAEFVN DPRFRSISPX ITQGAENIIL DATA SEQUENCE LKTFSKIHAX AGXRVGYAVA HPTVIALXGR YVAGEKINFS GVDAALASXN DATA SEQUENCE DSAFITYSKK SNDVSRQILL KALEDLKLPY LPSEGNFVFH QLVVPLKDYQ DATA SEQUENCE THXADAGVLI GRAFPPADNW CRISLGTPQE XQWVADTXRE FRKKSWI 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 48 A HA 0.000 nan 4.320 nan 0.000 0.244 48 A C 0.000 177.643 177.584 0.098 0.000 1.274 48 A CA 0.000 52.088 52.037 0.085 0.000 0.836 48 A CB 0.000 19.051 19.000 0.085 0.000 0.831 49 A N 1.559 124.425 122.820 0.076 0.000 2.498 49 A HA 0.529 4.849 4.320 -0.000 0.000 0.239 49 A C -0.101 177.551 177.584 0.112 0.000 1.068 49 A CA 0.128 52.219 52.037 0.090 0.000 0.766 49 A CB -0.124 18.906 19.000 0.051 0.000 1.003 49 A HN 1.762 nan 8.150 nan 0.000 0.497 50 F N 2.059 122.016 119.950 0.013 0.000 2.396 50 F HA 0.542 5.069 4.527 -0.000 0.000 0.343 50 F C 0.505 176.294 175.800 -0.019 0.000 1.104 50 F CA 0.427 58.423 58.000 -0.005 0.000 1.161 50 F CB 1.273 40.278 39.000 0.009 0.000 1.146 50 F HN 0.511 nan 8.300 nan 0.000 0.522 51 T N 5.233 119.142 114.554 -1.075 0.000 2.886 51 T HA 0.679 5.029 4.350 -0.000 0.000 0.292 51 T C -0.798 173.195 174.700 -1.178 0.000 1.012 51 T CA -0.528 61.063 62.100 -0.849 0.000 0.982 51 T CB 0.841 69.472 68.868 -0.396 0.000 1.018 51 T HN 0.974 nan 8.240 nan 0.000 0.451 52 A N 6.457 128.840 122.820 -0.728 0.000 2.567 52 A HA 0.467 4.787 4.320 -0.000 0.000 0.240 52 A C -1.902 175.380 177.584 -0.503 0.000 1.053 52 A CA -0.621 51.083 52.037 -0.555 0.000 0.755 52 A CB -0.449 18.514 19.000 -0.062 0.000 0.978 52 A HN 0.694 nan 8.150 nan 0.000 0.507 53 P HA 0.346 nan 4.420 nan 0.000 0.274 53 P C -0.154 177.020 177.300 -0.210 0.000 1.256 53 P CA -0.115 62.727 63.100 -0.429 0.000 0.795 53 P CB 1.084 32.459 31.700 -0.543 0.000 1.038 54 S N -2.324 113.299 115.700 -0.129 0.000 2.732 54 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 54 S C 1.162 175.746 174.600 -0.027 0.000 1.159 54 S CA 0.151 58.325 58.200 -0.043 0.000 0.847 54 S CB 0.512 63.691 63.200 -0.034 0.000 1.169 54 S HN 0.560 nan 8.310 nan 0.000 0.501 55 T N -3.460 111.097 114.554 0.005 0.000 2.881 55 T HA 0.015 4.365 4.350 -0.000 0.000 0.270 55 T C 1.554 176.249 174.700 -0.008 0.000 1.068 55 T CA 1.933 64.035 62.100 0.005 0.000 1.131 55 T CB -1.648 67.231 68.868 0.018 0.000 0.871 55 T HN 0.851 nan 8.240 nan 0.000 0.479 56 D N 1.262 121.655 120.400 -0.012 0.000 2.194 56 D HA 0.055 4.695 4.640 -0.000 0.000 0.204 56 D C 1.331 177.616 176.300 -0.026 0.000 0.964 56 D CA 0.663 54.654 54.000 -0.015 0.000 0.846 56 D CB -0.470 40.323 40.800 -0.013 0.000 0.962 56 D HN 0.522 nan 8.370 nan 0.000 0.490 57 N N 0.446 119.119 118.700 -0.045 0.000 2.844 57 N HA 0.252 4.992 4.740 -0.000 0.000 0.268 57 N C -3.005 172.450 175.510 -0.092 0.000 1.574 57 N CA -1.989 51.024 53.050 -0.062 0.000 0.838 57 N CB 1.695 40.136 38.487 -0.077 0.000 1.177 57 N HN 0.123 nan 8.380 nan 0.000 0.495 58 P HA 0.234 nan 4.420 nan 0.000 0.276 58 P C 0.132 177.376 177.300 -0.093 0.000 1.244 58 P CA -0.335 62.714 63.100 -0.085 0.000 0.801 58 P CB 1.495 33.166 31.700 -0.049 0.000 1.006 59 I N 2.243 122.742 120.570 -0.117 0.000 2.517 59 I HA 0.066 4.236 4.170 -0.000 0.000 0.285 59 I C 1.188 177.284 176.117 -0.035 0.000 1.106 59 I CA 0.226 61.486 61.300 -0.066 0.000 1.402 59 I CB 0.033 38.000 38.000 -0.055 0.000 1.399 59 I HN 0.111 nan 8.210 nan 0.000 0.535 60 R N 8.114 128.606 120.500 -0.013 0.000 2.233 60 R HA 0.410 4.750 4.340 -0.000 0.000 0.334 60 R C -0.077 176.215 176.300 -0.012 0.000 1.037 60 R CA -0.219 55.870 56.100 -0.018 0.000 0.920 60 R CB 0.536 30.848 30.300 0.021 0.000 1.137 60 R HN 0.646 nan 8.270 nan 0.000 0.492 61 I N 0.047 120.589 120.570 -0.048 0.000 2.913 61 I HA 0.266 4.436 4.170 -0.000 0.000 0.334 61 I C -0.043 176.025 176.117 -0.083 0.000 1.449 61 I CA -0.656 60.628 61.300 -0.026 0.000 0.867 61 I CB 0.404 38.408 38.000 0.007 0.000 1.918 61 I HN 0.367 nan 8.210 nan 0.000 0.556 62 N N 0.705 119.277 118.700 -0.213 0.000 2.332 62 N HA 0.108 4.848 4.740 -0.000 0.000 0.190 62 N C 0.464 175.684 175.510 -0.483 0.000 1.117 62 N CA 0.286 53.063 53.050 -0.456 0.000 0.883 62 N CB 0.022 38.024 38.487 -0.808 0.000 1.089 62 N HN 0.407 nan 8.380 nan 0.000 0.480 63 F N 0.527 120.519 119.950 0.071 0.000 2.772 63 F HA 0.422 4.949 4.527 -0.000 0.000 0.316 63 F C -0.151 175.700 175.800 0.084 0.000 1.114 63 F CA -1.372 56.676 58.000 0.081 0.000 1.191 63 F CB -0.833 38.217 39.000 0.083 0.000 1.065 63 F HN -0.108 nan 8.300 nan 0.000 0.534 64 N N 0.861 119.674 118.700 0.189 0.000 2.725 64 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 64 N C -0.441 175.220 175.510 0.252 0.000 1.103 64 N CA 0.389 53.552 53.050 0.188 0.000 0.707 64 N CB -0.983 37.608 38.487 0.173 0.000 1.043 64 N HN 0.467 nan 8.380 nan 0.000 0.553 65 E N 0.678 121.012 120.200 0.225 0.000 2.373 65 E HA 0.158 4.508 4.350 -0.000 0.000 0.263 65 E C 0.259 176.972 176.600 0.188 0.000 1.073 65 E CA -0.686 55.843 56.400 0.214 0.000 0.894 65 E CB 0.532 30.354 29.700 0.202 0.000 1.008 65 E HN 0.133 nan 8.360 nan 0.000 0.420 66 N N 3.218 122.046 118.700 0.213 0.000 2.452 66 N HA 0.016 4.756 4.740 -0.000 0.000 0.266 66 N C -1.703 173.905 175.510 0.163 0.000 1.175 66 N CA -1.558 51.614 53.050 0.204 0.000 0.945 66 N CB 0.884 39.533 38.487 0.270 0.000 1.063 66 N HN 0.293 nan 8.380 nan 0.000 0.472 67 P HA -0.043 nan 4.420 nan 0.000 0.233 67 P C 1.209 178.584 177.300 0.125 0.000 1.167 67 P CA 0.697 63.859 63.100 0.104 0.000 0.770 67 P CB 0.465 32.205 31.700 0.066 0.000 0.837 68 L N -1.433 119.880 121.223 0.149 0.000 2.418 68 L HA 0.195 4.535 4.340 -0.000 0.000 0.218 68 L C 1.369 178.399 176.870 0.266 0.000 1.125 68 L CA 0.639 55.596 54.840 0.196 0.000 0.835 68 L CB -1.039 41.119 42.059 0.166 0.000 0.953 68 L HN 0.116 nan 8.230 nan 0.000 0.454 72 P HA -0.059 nan 4.420 nan 0.000 0.216 72 P C 1.037 178.297 177.300 -0.067 0.000 1.150 72 P CA 1.342 64.397 63.100 -0.074 0.000 0.843 72 P CB 0.051 31.737 31.700 -0.023 0.000 0.787 73 K N -0.731 119.628 120.400 -0.068 0.000 2.103 73 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 73 K C 2.137 178.706 176.600 -0.052 0.000 1.052 73 K CA 1.273 57.535 56.287 -0.042 0.000 0.945 73 K CB -0.506 31.983 32.500 -0.018 0.000 0.722 73 K HN 0.037 nan 8.250 nan 0.000 0.443 74 A N 1.651 124.421 122.820 -0.084 0.000 1.930 74 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 74 A C 2.041 179.588 177.584 -0.061 0.000 1.175 74 A CA 1.160 53.155 52.037 -0.070 0.000 0.627 74 A CB -0.328 18.623 19.000 -0.082 0.000 0.815 74 A HN 0.279 nan 8.150 nan 0.000 0.443 75 Q N -0.556 119.202 119.800 -0.071 0.000 2.084 75 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 75 Q C 2.463 178.441 176.000 -0.035 0.000 0.978 75 Q CA 1.330 57.106 55.803 -0.046 0.000 0.844 75 Q CB -0.393 28.321 28.738 -0.040 0.000 0.898 75 Q HN 0.677 nan 8.270 nan 0.000 0.426 76 A N 1.323 124.122 122.820 -0.036 0.000 1.883 76 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 76 A C 2.329 179.894 177.584 -0.031 0.000 1.186 76 A CA 1.729 53.748 52.037 -0.030 0.000 0.624 76 A CB -0.830 18.155 19.000 -0.025 0.000 0.822 76 A HN 0.404 nan 8.150 nan 0.000 0.444 77 A N -0.218 122.584 122.820 -0.030 0.000 1.902 77 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 77 A C 2.522 180.090 177.584 -0.027 0.000 1.181 77 A CA 2.176 54.197 52.037 -0.026 0.000 0.623 77 A CB -1.050 17.938 19.000 -0.020 0.000 0.818 77 A HN 1.063 nan 8.150 nan 0.000 0.443 78 A N -0.173 122.631 122.820 -0.027 0.000 1.877 78 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 78 A C 2.273 179.837 177.584 -0.034 0.000 1.186 78 A CA 1.566 53.590 52.037 -0.021 0.000 0.620 78 A CB -0.503 18.486 19.000 -0.018 0.000 0.822 78 A HN 0.544 nan 8.150 nan 0.000 0.443 79 R N -0.418 120.061 120.500 -0.036 0.000 2.073 79 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 79 R C 1.577 177.839 176.300 -0.064 0.000 1.134 79 R CA 1.555 57.630 56.100 -0.042 0.000 0.952 79 R CB -0.539 29.741 30.300 -0.034 0.000 0.850 79 R HN 0.444 nan 8.270 nan 0.000 0.433 80 D N 0.502 120.862 120.400 -0.065 0.000 2.263 80 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 80 D C 1.591 177.805 176.300 -0.143 0.000 0.971 80 D CA 1.145 55.093 54.000 -0.086 0.000 0.867 80 D CB -0.118 40.643 40.800 -0.066 0.000 0.929 80 D HN 0.266 nan 8.370 nan 0.000 0.492 81 A N 0.234 122.960 122.820 -0.157 0.000 2.066 81 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 81 A C 2.375 179.748 177.584 -0.351 0.000 1.157 81 A CA 0.595 52.451 52.037 -0.303 0.000 0.670 81 A CB -0.394 18.517 19.000 -0.149 0.000 0.804 81 A HN 0.140 nan 8.150 nan 0.000 0.453 82 V N -0.669 119.128 119.914 -0.194 0.000 2.332 82 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 82 V C 2.456 178.443 176.094 -0.179 0.000 1.055 82 V CA 1.952 64.160 62.300 -0.153 0.000 1.038 82 V CB -0.800 30.969 31.823 -0.090 0.000 0.651 82 V HN 0.409 nan 8.190 nan 0.000 0.450 83 V N -0.104 119.705 119.914 -0.176 0.000 2.720 83 V HA -0.227 3.893 4.120 -0.000 0.000 0.256 83 V C 2.223 178.193 176.094 -0.206 0.000 1.082 83 V CA 2.021 64.228 62.300 -0.156 0.000 1.101 83 V CB -0.457 31.292 31.823 -0.122 0.000 0.693 83 V HN 0.594 nan 8.190 nan 0.000 0.479 84 K N -0.039 120.148 120.400 -0.354 0.000 2.393 84 K HA 0.266 4.586 4.320 -0.000 0.000 0.193 84 K C 1.681 178.039 176.600 -0.403 0.000 1.026 84 K CA 0.717 56.727 56.287 -0.461 0.000 1.064 84 K CB 0.089 32.066 32.500 -0.872 0.000 0.833 84 K HN 0.467 nan 8.250 nan 0.000 0.521 85 A N 2.458 125.094 122.820 -0.306 0.000 2.278 85 A HA -0.059 4.261 4.320 -0.000 0.000 0.212 85 A C 1.476 179.030 177.584 -0.050 0.000 1.213 85 A CA 0.171 52.160 52.037 -0.080 0.000 0.840 85 A CB -0.454 18.520 19.000 -0.044 0.000 0.866 85 A HN 0.362 nan 8.150 nan 0.000 0.489 86 N N 0.451 119.103 118.700 -0.081 0.000 2.453 86 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 86 N C 0.459 175.904 175.510 -0.109 0.000 1.041 86 N CA 0.548 53.546 53.050 -0.088 0.000 0.900 86 N CB -0.076 38.369 38.487 -0.071 0.000 0.961 86 N HN 0.502 nan 8.380 nan 0.000 0.443 87 R N -0.543 119.938 120.500 -0.032 0.000 2.732 87 R HA 0.302 4.642 4.340 -0.000 0.000 0.278 87 R C -0.717 175.601 176.300 0.031 0.000 0.976 87 R CA -0.857 55.235 56.100 -0.014 0.000 0.963 87 R CB 0.800 31.165 30.300 0.109 0.000 1.150 87 R HN -0.003 nan 8.270 nan 0.000 0.478 88 Y N 0.334 120.687 120.300 0.088 0.000 2.597 88 Y HA 0.017 4.567 4.550 -0.000 0.000 0.336 88 Y C 1.172 176.991 175.900 -0.134 0.000 1.216 88 Y CA 0.055 58.154 58.100 -0.002 0.000 1.463 88 Y CB 0.531 38.972 38.460 -0.032 0.000 1.303 88 Y HN 0.688 nan 8.280 nan 0.000 0.576 89 A N 4.100 126.755 122.820 -0.275 0.000 3.117 89 A HA 0.131 4.451 4.320 -0.000 0.000 0.255 89 A C 1.481 178.831 177.584 -0.390 0.000 1.583 89 A CA -0.340 51.180 52.037 -0.862 0.000 1.234 89 A CB -0.706 17.518 19.000 -1.293 0.000 1.076 89 A HN 0.939 nan 8.150 nan 0.000 0.653 90 K N -0.025 120.273 120.400 -0.170 0.000 2.025 90 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 90 K C 1.877 178.412 176.600 -0.109 0.000 1.049 90 K CA 1.672 57.894 56.287 -0.109 0.000 0.933 90 K CB -0.093 32.375 32.500 -0.054 0.000 0.714 90 K HN 0.582 nan 8.250 nan 0.000 0.438 91 N N 1.059 119.706 118.700 -0.090 0.000 2.188 91 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 91 N C 1.355 176.813 175.510 -0.086 0.000 1.018 91 N CA 1.309 54.319 53.050 -0.066 0.000 0.858 91 N CB 0.137 38.607 38.487 -0.029 0.000 0.989 91 N HN 0.087 nan 8.380 nan 0.000 0.426 92 E N 0.120 120.239 120.200 -0.134 0.000 2.110 92 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 92 E C 1.873 178.386 176.600 -0.146 0.000 0.988 92 E CA 0.785 57.103 56.400 -0.138 0.000 0.804 92 E CB -0.180 29.392 29.700 -0.213 0.000 0.745 92 E HN 0.483 nan 8.360 nan 0.000 0.458 93 I N 0.427 120.894 120.570 -0.172 0.000 2.315 93 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 93 I C 1.051 177.111 176.117 -0.096 0.000 1.117 93 I CA 0.317 61.535 61.300 -0.137 0.000 1.404 93 I CB -0.108 37.811 38.000 -0.136 0.000 1.071 93 I HN 0.031 nan 8.210 nan 0.000 0.419 97 G N 0.720 109.473 108.800 -0.078 0.000 2.446 97 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 97 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 97 G C 1.165 176.039 174.900 -0.043 0.000 1.168 97 G CA 1.207 46.270 45.100 -0.063 0.000 0.771 97 G HN 0.460 nan 8.290 nan 0.000 0.551 98 N N 0.500 119.180 118.700 -0.033 0.000 2.120 98 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 98 N C 1.955 177.462 175.510 -0.005 0.000 1.024 98 N CA 1.229 54.270 53.050 -0.015 0.000 0.852 98 N CB -0.327 38.151 38.487 -0.015 0.000 1.003 98 N HN 0.429 nan 8.380 nan 0.000 0.424 99 K N 0.674 121.065 120.400 -0.016 0.000 2.097 99 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 99 K C 1.931 178.541 176.600 0.016 0.000 1.050 99 K CA 0.619 56.904 56.287 -0.003 0.000 0.938 99 K CB -0.023 32.465 32.500 -0.020 0.000 0.718 99 K HN 0.077 nan 8.250 nan 0.000 0.442 100 L N 0.140 121.350 121.223 -0.022 0.000 2.109 100 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 100 L C 2.519 179.470 176.870 0.136 0.000 1.086 100 L CA 1.006 55.842 54.840 -0.006 0.000 0.760 100 L CB -0.429 41.474 42.059 -0.261 0.000 0.910 100 L HN 0.251 nan 8.230 nan 0.000 0.437 101 A N 0.116 122.980 122.820 0.073 0.000 1.902 101 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 101 A C 2.524 180.168 177.584 0.100 0.000 1.181 101 A CA 1.736 53.829 52.037 0.093 0.000 0.623 101 A CB -0.669 18.356 19.000 0.041 0.000 0.818 101 A HN 0.395 nan 8.150 nan 0.000 0.443 102 A N -0.981 121.884 122.820 0.075 0.000 1.902 102 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 102 A C 2.010 179.636 177.584 0.069 0.000 1.181 102 A CA 2.103 54.176 52.037 0.060 0.000 0.623 102 A CB -0.882 18.145 19.000 0.045 0.000 0.818 102 A HN 0.760 nan 8.150 nan 0.000 0.443 103 H N -0.704 118.354 119.070 -0.020 0.000 2.319 103 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 103 H C 1.614 176.829 175.328 -0.189 0.000 1.092 103 H CA 2.161 58.145 56.048 -0.107 0.000 1.302 103 H CB -0.214 29.463 29.762 -0.143 0.000 1.373 103 H HN 0.580 nan 8.280 nan 0.000 0.497 104 H N 0.589 119.664 119.070 0.008 0.000 2.533 104 H HA 0.089 4.645 4.556 -0.000 0.000 0.271 104 H C 0.260 175.575 175.328 -0.023 0.000 1.000 104 H CA 0.662 56.695 56.048 -0.026 0.000 1.149 104 H CB 0.119 29.938 29.762 0.094 0.000 1.375 104 H HN 0.540 nan 8.280 nan 0.000 0.582 105 Q N 0.121 119.946 119.800 0.041 0.000 2.451 105 Q HA -0.152 4.188 4.340 -0.000 0.000 0.305 105 Q C -0.242 175.787 176.000 0.048 0.000 1.345 105 Q CA 0.581 56.400 55.803 0.027 0.000 0.854 105 Q CB -1.573 27.162 28.738 -0.003 0.000 1.162 105 Q HN 0.345 nan 8.270 nan 0.000 0.440 106 V N -4.342 115.613 119.914 0.068 0.000 3.155 106 V HA 0.681 4.801 4.120 -0.000 0.000 0.313 106 V C 0.203 176.314 176.094 0.028 0.000 1.162 106 V CA -1.205 61.122 62.300 0.045 0.000 1.048 106 V CB 2.283 34.139 31.823 0.055 0.000 1.092 106 V HN 0.025 nan 8.190 nan 0.000 0.447 107 E N 0.552 120.755 120.200 0.005 0.000 2.345 107 E HA 0.521 4.871 4.350 -0.000 0.000 0.259 107 E C 1.300 177.899 176.600 -0.001 0.000 1.117 107 E CA 0.172 56.570 56.400 -0.003 0.000 0.913 107 E CB 1.473 31.160 29.700 -0.021 0.000 1.057 107 E HN 0.951 nan 8.360 nan 0.000 0.432 108 A N 3.009 125.827 122.820 -0.004 0.000 1.927 108 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 108 A C -0.578 177.001 177.584 -0.009 0.000 1.185 108 A CA 1.630 53.664 52.037 -0.005 0.000 0.639 108 A CB -1.545 17.448 19.000 -0.011 0.000 0.820 108 A HN 0.432 nan 8.150 nan 0.000 0.451 109 P HA 0.012 nan 4.420 nan 0.000 0.231 109 P C 0.940 178.227 177.300 -0.022 0.000 1.158 109 P CA 1.055 64.141 63.100 -0.023 0.000 0.763 109 P CB 0.098 31.775 31.700 -0.038 0.000 0.805 110 S N -1.104 114.586 115.700 -0.017 0.000 2.575 110 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 110 S C 0.677 175.298 174.600 0.034 0.000 0.966 110 S CA 0.192 58.391 58.200 -0.002 0.000 0.911 110 S CB -0.114 63.080 63.200 -0.009 0.000 0.780 110 S HN 0.005 nan 8.310 nan 0.000 0.514 111 I N 2.084 122.677 120.570 0.038 0.000 2.406 111 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 111 I C -0.751 175.406 176.117 0.065 0.000 0.999 111 I CA -0.909 60.431 61.300 0.068 0.000 1.124 111 I CB 1.547 39.569 38.000 0.037 0.000 1.289 111 I HN 0.022 nan 8.210 nan 0.000 0.441 112 L N 7.388 128.674 121.223 0.104 0.000 2.319 112 L HA 0.521 4.860 4.340 -0.000 0.000 0.281 112 L C -0.842 176.106 176.870 0.131 0.000 1.005 112 L CA -0.217 54.676 54.840 0.088 0.000 0.828 112 L CB 1.343 43.449 42.059 0.077 0.000 1.227 112 L HN 0.409 nan 8.230 nan 0.000 0.415 113 L N 4.580 125.856 121.223 0.090 0.000 2.349 113 L HA 0.586 4.926 4.340 -0.000 0.000 0.275 113 L C 0.290 177.212 176.870 0.086 0.000 1.115 113 L CA -0.064 54.840 54.840 0.107 0.000 0.820 113 L CB 1.346 43.428 42.059 0.037 0.000 1.135 113 L HN 0.785 nan 8.230 nan 0.000 0.445 114 T N -0.339 114.281 114.554 0.110 0.000 2.883 114 T HA 0.654 5.004 4.350 -0.000 0.000 0.296 114 T C -0.342 174.403 174.700 0.075 0.000 1.117 114 T CA -0.901 61.245 62.100 0.077 0.000 1.006 114 T CB 1.814 70.726 68.868 0.074 0.000 1.191 114 T HN 0.560 nan 8.240 nan 0.000 0.508 115 A N 1.312 124.165 122.820 0.055 0.000 2.915 115 A HA 0.688 5.008 4.320 -0.000 0.000 0.292 115 A C 1.219 178.845 177.584 0.070 0.000 1.632 115 A CA 0.243 52.313 52.037 0.055 0.000 1.337 115 A CB -1.629 17.397 19.000 0.042 0.000 1.111 115 A HN 2.223 nan 8.150 nan 0.000 0.569 116 G N 0.903 109.757 108.800 0.090 0.000 2.758 116 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 116 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 116 G C 0.788 175.738 174.900 0.084 0.000 1.389 116 G CA 0.183 45.340 45.100 0.096 0.000 0.845 116 G HN 1.801 nan 8.290 nan 0.000 0.572 117 S N -0.562 115.177 115.700 0.065 0.000 2.481 117 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 117 S C 2.397 177.046 174.600 0.082 0.000 0.996 117 S CA 1.783 60.009 58.200 0.042 0.000 0.942 117 S CB -0.079 63.114 63.200 -0.011 0.000 0.768 117 S HN 1.280 nan 8.310 nan 0.000 0.520 118 S N 2.048 117.816 115.700 0.113 0.000 2.374 118 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 118 S C 1.911 176.579 174.600 0.113 0.000 1.037 118 S CA 1.523 59.829 58.200 0.178 0.000 1.024 118 S CB -0.376 62.932 63.200 0.179 0.000 0.861 118 S HN 0.572 nan 8.310 nan 0.000 0.456 119 E N 0.507 120.742 120.200 0.058 0.000 2.216 119 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 119 E C 2.303 178.881 176.600 -0.037 0.000 0.988 119 E CA 0.723 57.118 56.400 -0.009 0.000 0.834 119 E CB -0.649 29.058 29.700 0.012 0.000 0.772 119 E HN 0.548 nan 8.360 nan 0.000 0.479 120 G N 1.503 110.308 108.800 0.008 0.000 2.418 120 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.217 120 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.217 120 G C 1.754 176.645 174.900 -0.013 0.000 1.158 120 G CA 0.511 45.617 45.100 0.010 0.000 0.771 120 G HN 0.184 nan 8.290 nan 0.000 0.545 121 I N 0.091 120.663 120.570 0.004 0.000 2.179 121 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 121 I C 2.842 178.867 176.117 -0.154 0.000 1.088 121 I CA 1.315 62.608 61.300 -0.012 0.000 1.357 121 I CB -0.243 37.818 38.000 0.102 0.000 1.051 121 I HN 0.121 nan 8.210 nan 0.000 0.409 122 R N 1.245 121.515 120.500 -0.383 0.000 2.081 122 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 122 R C 2.334 178.382 176.300 -0.420 0.000 1.131 122 R CA 1.616 57.180 56.100 -0.894 0.000 0.960 122 R CB -0.229 29.297 30.300 -1.289 0.000 0.856 122 R HN 0.356 nan 8.270 nan 0.000 0.436 123 A N 0.645 123.335 122.820 -0.217 0.000 1.930 123 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 123 A C 2.318 179.864 177.584 -0.062 0.000 1.175 123 A CA 1.466 53.453 52.037 -0.083 0.000 0.627 123 A CB -0.596 18.414 19.000 0.017 0.000 0.815 123 A HN 0.537 nan 8.150 nan 0.000 0.443 124 A N 0.183 122.985 122.820 -0.030 0.000 1.877 124 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 124 A C 2.025 179.629 177.584 0.034 0.000 1.186 124 A CA 1.603 53.676 52.037 0.059 0.000 0.620 124 A CB -0.482 18.552 19.000 0.056 0.000 0.822 124 A HN 0.391 nan 8.150 nan 0.000 0.443 125 I N 0.218 120.748 120.570 -0.067 0.000 2.179 125 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 125 I C 2.372 178.394 176.117 -0.159 0.000 1.088 125 I CA 1.604 62.861 61.300 -0.072 0.000 1.357 125 I CB -1.695 36.273 38.000 -0.053 0.000 1.051 125 I HN 0.474 nan 8.210 nan 0.000 0.409 126 E N 0.886 120.907 120.200 -0.299 0.000 2.118 126 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 126 E C 2.287 178.384 176.600 -0.838 0.000 0.992 126 E CA 1.384 57.457 56.400 -0.546 0.000 0.804 126 E CB -0.112 29.198 29.700 -0.651 0.000 0.741 126 E HN 0.494 nan 8.360 nan 0.000 0.458 127 A N 0.319 122.724 122.820 -0.692 0.000 1.933 127 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 127 A C 1.295 178.487 177.584 -0.653 0.000 1.175 127 A CA 1.229 52.899 52.037 -0.610 0.000 0.628 127 A CB -0.323 18.507 19.000 -0.283 0.000 0.814 127 A HN 0.276 nan 8.150 nan 0.000 0.444 128 Y N -1.064 119.140 120.300 -0.161 0.000 2.531 128 Y HA 0.552 5.102 4.550 -0.000 0.000 0.249 128 Y C 1.157 176.999 175.900 -0.096 0.000 1.168 128 Y CA -0.419 57.625 58.100 -0.093 0.000 1.226 128 Y CB -0.038 38.379 38.460 -0.072 0.000 1.177 128 Y HN 0.310 nan 8.280 nan 0.000 0.527 129 A N 0.685 123.461 122.820 -0.074 0.000 2.322 129 A HA 0.684 5.004 4.320 -0.000 0.000 0.269 129 A C 0.353 177.908 177.584 -0.048 0.000 1.094 129 A CA 0.368 52.370 52.037 -0.058 0.000 0.807 129 A CB 0.308 19.245 19.000 -0.103 0.000 1.047 129 A HN 0.259 nan 8.150 nan 0.000 0.487 130 S N 0.393 116.084 115.700 -0.015 0.000 2.643 130 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 130 S C 0.246 174.850 174.600 0.007 0.000 1.166 130 S CA -0.598 57.598 58.200 -0.006 0.000 0.815 130 S CB 0.266 63.472 63.200 0.010 0.000 1.139 130 S HN 0.524 nan 8.310 nan 0.000 0.472 131 L N 0.620 121.849 121.223 0.010 0.000 2.275 131 L HA 0.083 4.423 4.340 -0.000 0.000 0.215 131 L C 1.600 178.495 176.870 0.041 0.000 1.119 131 L CA 0.996 55.846 54.840 0.017 0.000 0.790 131 L CB -0.277 41.789 42.059 0.011 0.000 0.919 131 L HN 0.687 nan 8.230 nan 0.000 0.443 132 E N 0.014 120.248 120.200 0.057 0.000 2.474 132 E HA 0.220 4.570 4.350 -0.000 0.000 0.195 132 E C 0.592 177.304 176.600 0.187 0.000 1.039 132 E CA 0.020 56.481 56.400 0.103 0.000 0.881 132 E CB 0.347 30.084 29.700 0.061 0.000 0.970 132 E HN 0.271 nan 8.360 nan 0.000 0.486 133 A N 1.831 124.721 122.820 0.118 0.000 2.322 133 A HA 0.331 4.651 4.320 -0.000 0.000 0.269 133 A C 0.282 177.859 177.584 -0.012 0.000 1.094 133 A CA -0.393 51.702 52.037 0.097 0.000 0.807 133 A CB 0.315 19.341 19.000 0.043 0.000 1.047 133 A HN 0.127 nan 8.150 nan 0.000 0.487 134 Q N 0.666 120.350 119.800 -0.194 0.000 2.342 134 Q HA 0.693 5.033 4.340 -0.000 0.000 0.267 134 Q C -1.373 174.499 176.000 -0.214 0.000 1.038 134 Q CA -0.817 54.782 55.803 -0.340 0.000 0.832 134 Q CB 1.631 29.874 28.738 -0.826 0.000 1.323 134 Q HN 0.545 nan 8.270 nan 0.000 0.448 135 L N 3.035 124.169 121.223 -0.149 0.000 2.275 135 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 135 L C -1.361 175.454 176.870 -0.091 0.000 1.046 135 L CA -0.447 54.337 54.840 -0.094 0.000 0.805 135 L CB 1.714 43.743 42.059 -0.049 0.000 1.193 135 L HN 0.657 nan 8.230 nan 0.000 0.426 136 V N 7.160 127.033 119.914 -0.068 0.000 2.347 136 V HA 0.520 4.640 4.120 -0.000 0.000 0.280 136 V C 0.011 176.110 176.094 0.009 0.000 1.021 136 V CA -0.353 61.926 62.300 -0.035 0.000 0.847 136 V CB 1.073 32.888 31.823 -0.014 0.000 0.990 136 V HN 0.727 nan 8.190 nan 0.000 0.444 137 I N 3.218 123.783 120.570 -0.009 0.000 2.802 137 I HA 0.685 4.855 4.170 -0.000 0.000 0.298 137 I C -2.919 173.132 176.117 -0.110 0.000 1.176 137 I CA -2.869 58.412 61.300 -0.032 0.000 1.025 137 I CB 2.448 40.471 38.000 0.039 0.000 1.243 137 I HN 0.309 nan 8.210 nan 0.000 0.424 138 P HA 0.029 nan 4.420 nan 0.000 0.267 138 P C 0.228 177.474 177.300 -0.090 0.000 1.200 138 P CA -0.023 62.916 63.100 -0.270 0.000 0.772 138 P CB 0.485 31.799 31.700 -0.643 0.000 0.855 139 E N 1.673 121.867 120.200 -0.011 0.000 2.204 139 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 139 E C 0.272 176.915 176.600 0.072 0.000 0.989 139 E CA 0.744 57.170 56.400 0.044 0.000 0.824 139 E CB -0.237 29.508 29.700 0.075 0.000 0.756 139 E HN 0.183 nan 8.360 nan 0.000 0.477 140 L N 1.121 122.392 121.223 0.081 0.000 2.366 140 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 140 L C -0.914 175.971 176.870 0.026 0.000 1.010 140 L CA -0.069 54.806 54.840 0.059 0.000 0.879 140 L CB 1.891 43.981 42.059 0.052 0.000 1.228 140 L HN 0.098 nan 8.230 nan 0.000 0.439 141 T N 2.070 116.649 114.554 0.041 0.000 2.645 141 T HA 0.298 4.648 4.350 -0.000 0.000 0.300 141 T C -1.596 173.201 174.700 0.161 0.000 1.210 141 T CA -0.403 61.744 62.100 0.078 0.000 1.034 141 T CB 0.491 69.382 68.868 0.038 0.000 1.537 141 T HN 0.197 nan 8.240 nan 0.000 0.492 142 Y N 1.255 121.622 120.300 0.112 0.000 2.569 142 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 142 Y C 1.332 177.380 175.900 0.247 0.000 1.120 142 Y CA 0.424 58.637 58.100 0.189 0.000 1.416 142 Y CB 0.616 39.228 38.460 0.254 0.000 1.210 142 Y HN 0.692 nan 8.280 nan 0.000 0.528 143 G N 3.849 112.447 108.800 -0.336 0.000 2.598 143 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 143 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 143 G C 1.132 175.859 174.900 -0.289 0.000 1.131 143 G CA 0.631 45.588 45.100 -0.238 0.000 0.785 143 G HN 0.669 nan 8.290 nan 0.000 0.539 144 D N 0.977 121.096 120.400 -0.468 0.000 2.144 144 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 144 D C 2.609 178.837 176.300 -0.121 0.000 0.984 144 D CA 1.213 55.055 54.000 -0.264 0.000 0.834 144 D CB -0.546 40.266 40.800 0.020 0.000 0.955 144 D HN 0.275 nan 8.370 nan 0.000 0.465 145 G N 0.595 109.289 108.800 -0.178 0.000 2.459 145 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 145 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 145 G C 1.444 176.293 174.900 -0.085 0.000 1.183 145 G CA 0.966 45.903 45.100 -0.271 0.000 0.776 145 G HN 0.374 nan 8.290 nan 0.000 0.552 146 E N -0.187 119.984 120.200 -0.049 0.000 2.110 146 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 146 E C 2.101 178.653 176.600 -0.080 0.000 0.988 146 E CA 1.308 57.683 56.400 -0.041 0.000 0.804 146 E CB -0.269 29.420 29.700 -0.019 0.000 0.745 146 E HN 0.654 nan 8.360 nan 0.000 0.458 147 H N -0.663 118.249 119.070 -0.264 0.000 2.319 147 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 147 H C 1.526 176.644 175.328 -0.350 0.000 1.092 147 H CA 2.447 58.263 56.048 -0.386 0.000 1.302 147 H CB -0.317 29.074 29.762 -0.618 0.000 1.373 147 H HN 0.187 nan 8.280 nan 0.000 0.497 148 F N 0.155 120.008 119.950 -0.161 0.000 2.293 148 F HA 0.142 4.669 4.527 -0.000 0.000 0.297 148 F C 2.745 178.442 175.800 -0.172 0.000 1.089 148 F CA 0.805 58.680 58.000 -0.208 0.000 1.377 148 F CB -0.956 37.975 39.000 -0.116 0.000 1.051 148 F HN 0.349 nan 8.300 nan 0.000 0.511 149 A N 0.385 123.211 122.820 0.010 0.000 1.902 149 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 149 A C 2.269 179.820 177.584 -0.055 0.000 1.181 149 A CA 1.731 53.751 52.037 -0.028 0.000 0.623 149 A CB -0.657 18.321 19.000 -0.037 0.000 0.818 149 A HN 0.311 nan 8.150 nan 0.000 0.443 150 K N -0.548 119.800 120.400 -0.087 0.000 2.063 150 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 150 K C 1.785 178.327 176.600 -0.097 0.000 1.048 150 K CA 1.591 57.824 56.287 -0.090 0.000 0.928 150 K CB -0.398 32.040 32.500 -0.103 0.000 0.713 150 K HN 0.533 nan 8.250 nan 0.000 0.442 151 I N 0.945 121.431 120.570 -0.141 0.000 2.264 151 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 151 I C 2.177 178.260 176.117 -0.056 0.000 1.111 151 I CA 1.153 62.388 61.300 -0.108 0.000 1.382 151 I CB -0.247 37.680 38.000 -0.122 0.000 1.060 151 I HN 0.153 nan 8.210 nan 0.000 0.418 152 A N 0.533 123.325 122.820 -0.047 0.000 2.235 152 A HA 0.336 4.656 4.320 -0.000 0.000 0.208 152 A C 1.322 178.885 177.584 -0.034 0.000 1.172 152 A CA 0.774 52.785 52.037 -0.043 0.000 0.786 152 A CB -1.000 17.969 19.000 -0.051 0.000 0.804 152 A HN 0.559 nan 8.150 nan 0.000 0.479 156 V N 3.126 123.005 119.914 -0.059 0.000 2.378 156 V HA 0.400 4.520 4.120 -0.000 0.000 0.288 156 V C -0.569 175.493 176.094 -0.053 0.000 1.016 156 V CA -0.495 61.772 62.300 -0.056 0.000 0.840 156 V CB 1.628 33.430 31.823 -0.035 0.000 0.994 156 V HN 0.798 nan 8.190 nan 0.000 0.431 157 T N 5.747 120.259 114.554 -0.069 0.000 2.874 157 T HA 0.370 4.720 4.350 -0.000 0.000 0.321 157 T C -0.156 174.522 174.700 -0.036 0.000 1.075 157 T CA -0.550 61.515 62.100 -0.059 0.000 0.966 157 T CB 0.328 69.138 68.868 -0.096 0.000 1.001 157 T HN 0.511 nan 8.240 nan 0.000 0.476 158 K N 2.265 122.653 120.400 -0.021 0.000 2.183 158 K HA 0.578 4.898 4.320 -0.000 0.000 0.274 158 K C -0.673 175.919 176.600 -0.013 0.000 1.009 158 K CA -0.711 55.568 56.287 -0.013 0.000 0.888 158 K CB 1.648 34.150 32.500 0.003 0.000 1.078 158 K HN 0.266 nan 8.250 nan 0.000 0.459 159 V N 4.284 124.184 119.914 -0.022 0.000 2.357 159 V HA 0.155 4.275 4.120 -0.000 0.000 0.284 159 V C 0.482 176.571 176.094 -0.008 0.000 1.018 159 V CA -0.829 61.459 62.300 -0.021 0.000 0.841 159 V CB 1.186 32.989 31.823 -0.034 0.000 0.991 159 V HN 0.723 nan 8.190 nan 0.000 0.437 163 D N -0.033 120.261 120.400 -0.175 0.000 2.228 163 D HA -0.206 4.434 4.640 -0.000 0.000 0.203 163 D C 0.855 177.010 176.300 -0.242 0.000 0.988 163 D CA 1.885 55.748 54.000 -0.228 0.000 0.864 163 D CB -0.402 40.319 40.800 -0.131 0.000 0.928 163 D HN 0.673 nan 8.370 nan 0.000 0.469 164 N N -1.190 117.430 118.700 -0.133 0.000 2.276 164 N HA -0.053 4.687 4.740 -0.000 0.000 0.212 164 N C -0.180 175.368 175.510 0.064 0.000 1.127 164 N CA -0.345 52.682 53.050 -0.038 0.000 0.834 164 N CB -1.010 37.485 38.487 0.014 0.000 1.014 164 N HN 0.477 nan 8.380 nan 0.000 0.491 165 W N -1.165 120.116 121.300 -0.032 0.000 2.303 165 W HA -0.260 4.400 4.660 -0.000 0.000 0.267 165 W C 0.291 176.801 176.519 -0.015 0.000 1.054 165 W CA 0.171 57.480 57.345 -0.060 0.000 0.501 165 W CB -1.792 27.569 29.460 -0.167 0.000 2.076 165 W HN 0.343 nan 8.180 nan 0.000 1.317 166 A N 0.281 123.194 122.820 0.154 0.000 2.366 166 A HA 0.495 4.815 4.320 -0.000 0.000 0.249 166 A C 0.144 177.880 177.584 0.253 0.000 1.084 166 A CA -0.248 51.858 52.037 0.115 0.000 0.794 166 A CB 0.074 19.102 19.000 0.047 0.000 1.034 166 A HN 0.125 nan 8.150 nan 0.000 0.491 167 F N 0.675 120.653 119.950 0.046 0.000 2.563 167 F HA 0.089 4.616 4.527 -0.000 0.000 0.363 167 F C 0.974 176.781 175.800 0.012 0.000 1.123 167 F CA -0.153 57.871 58.000 0.040 0.000 1.307 167 F CB 0.148 39.180 39.000 0.054 0.000 1.115 167 F HN 0.575 nan 8.300 nan 0.000 0.592 168 D N 4.153 124.653 120.400 0.166 0.000 2.483 168 D HA 0.121 4.761 4.640 -0.000 0.000 0.220 168 D C 1.358 177.668 176.300 0.017 0.000 1.173 168 D CA -0.096 53.939 54.000 0.058 0.000 0.964 168 D CB 0.015 40.820 40.800 0.009 0.000 1.046 168 D HN 0.236 nan 8.370 nan 0.000 0.517 169 I N 2.051 122.638 120.570 0.028 0.000 2.264 169 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 169 I C 1.921 177.881 176.117 -0.262 0.000 1.111 169 I CA 0.954 62.205 61.300 -0.083 0.000 1.382 169 I CB -0.413 37.571 38.000 -0.027 0.000 1.060 169 I HN 0.436 nan 8.210 nan 0.000 0.418 170 E N 0.805 120.900 120.200 -0.176 0.000 2.110 170 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 170 E C 2.298 178.792 176.600 -0.176 0.000 0.988 170 E CA 1.332 57.617 56.400 -0.191 0.000 0.804 170 E CB -0.489 29.143 29.700 -0.114 0.000 0.745 170 E HN 0.532 nan 8.360 nan 0.000 0.458 171 G N 1.256 109.983 108.800 -0.121 0.000 2.418 171 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 171 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 171 G C 1.771 176.610 174.900 -0.102 0.000 1.158 171 G CA 0.543 45.590 45.100 -0.088 0.000 0.771 171 G HN 0.158 nan 8.290 nan 0.000 0.545 172 L N -0.119 121.019 121.223 -0.142 0.000 2.027 172 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 172 L C 2.953 179.722 176.870 -0.168 0.000 1.074 172 L CA 1.276 56.061 54.840 -0.092 0.000 0.745 172 L CB -0.310 41.735 42.059 -0.023 0.000 0.898 172 L HN 0.136 nan 8.230 nan 0.000 0.433 173 K N 0.087 120.144 120.400 -0.571 0.000 2.032 173 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 173 K C 2.240 178.766 176.600 -0.123 0.000 1.048 173 K CA 1.488 57.426 56.287 -0.582 0.000 0.927 173 K CB -0.311 31.723 32.500 -0.777 0.000 0.712 173 K HN 0.296 nan 8.250 nan 0.000 0.441 174 A N 1.361 124.109 122.820 -0.120 0.000 1.933 174 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 174 A C 2.344 179.940 177.584 0.020 0.000 1.175 174 A CA 1.757 53.773 52.037 -0.035 0.000 0.628 174 A CB -0.649 18.324 19.000 -0.044 0.000 0.814 174 A HN 0.344 nan 8.150 nan 0.000 0.444 175 A N -0.592 122.238 122.820 0.017 0.000 1.933 175 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 175 A C 2.205 179.838 177.584 0.081 0.000 1.175 175 A CA 1.864 53.924 52.037 0.039 0.000 0.628 175 A CB -0.778 18.229 19.000 0.012 0.000 0.814 175 A HN 0.384 nan 8.150 nan 0.000 0.444 176 V N -0.525 119.469 119.914 0.134 0.000 2.379 176 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 176 V C 2.974 179.175 176.094 0.177 0.000 1.044 176 V CA 1.683 64.086 62.300 0.171 0.000 1.036 176 V CB -0.975 31.024 31.823 0.294 0.000 0.664 176 V HN 0.591 nan 8.190 nan 0.000 0.453 177 A N -0.048 122.866 122.820 0.157 0.000 2.015 177 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 177 A C 2.259 179.907 177.584 0.106 0.000 1.163 177 A CA 1.586 53.698 52.037 0.126 0.000 0.646 177 A CB -0.483 18.573 19.000 0.094 0.000 0.806 177 A HN 0.545 nan 8.150 nan 0.000 0.448 178 A N -2.512 120.376 122.820 0.113 0.000 2.167 178 A HA 0.223 4.543 4.320 -0.000 0.000 0.214 178 A C 0.575 178.244 177.584 0.142 0.000 1.151 178 A CA 0.461 52.561 52.037 0.105 0.000 0.735 178 A CB -0.302 18.753 19.000 0.092 0.000 0.802 178 A HN 0.533 nan 8.150 nan 0.000 0.467 179 Y N 0.404 120.718 120.300 0.023 0.000 2.338 179 Y HA 0.351 4.901 4.550 -0.000 0.000 0.328 179 Y C 1.277 177.186 175.900 0.014 0.000 0.965 179 Y CA -0.429 57.681 58.100 0.015 0.000 1.208 179 Y CB 1.478 39.946 38.460 0.014 0.000 1.132 179 Y HN 0.172 nan 8.280 nan 0.000 0.469 180 S N 2.099 117.702 115.700 -0.162 0.000 2.496 180 S HA 0.173 4.643 4.470 -0.000 0.000 0.224 180 S C 1.088 175.637 174.600 -0.083 0.000 0.996 180 S CA 0.260 58.411 58.200 -0.080 0.000 0.927 180 S CB -0.206 62.945 63.200 -0.082 0.000 0.774 180 S HN 0.774 nan 8.310 nan 0.000 0.524 181 G N 2.245 110.896 108.800 -0.248 0.000 2.631 181 G HA2 0.466 4.426 3.960 -0.000 0.000 0.271 181 G HA3 0.466 4.426 3.960 -0.000 0.000 0.271 181 G C -2.942 172.097 174.900 0.232 0.000 1.302 181 G CA -1.463 43.611 45.100 -0.044 0.000 1.002 181 G HN 0.259 nan 8.290 nan 0.000 0.519 182 P HA 0.278 nan 4.420 nan 0.000 0.271 182 P C -0.689 176.684 177.300 0.122 0.000 1.216 182 P CA -0.082 63.104 63.100 0.143 0.000 0.776 182 P CB 1.329 33.091 31.700 0.103 0.000 0.881 183 S N 1.992 117.693 115.700 0.002 0.000 2.521 183 S HA 0.569 5.039 4.470 -0.000 0.000 0.295 183 S C -0.207 174.286 174.600 -0.179 0.000 1.098 183 S CA -0.557 57.576 58.200 -0.111 0.000 0.999 183 S CB 0.691 63.821 63.200 -0.117 0.000 1.034 183 S HN 0.247 nan 8.310 nan 0.000 0.483 184 I N 2.589 123.058 120.570 -0.169 0.000 2.354 184 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 184 I C -0.825 175.184 176.117 -0.180 0.000 0.989 184 I CA -0.861 60.325 61.300 -0.188 0.000 1.188 184 I CB 1.616 39.558 38.000 -0.096 0.000 1.342 184 I HN 0.240 nan 8.210 nan 0.000 0.457 185 V N 6.597 126.352 119.914 -0.265 0.000 2.417 185 V HA 0.235 4.355 4.120 -0.000 0.000 0.291 185 V C -0.931 175.197 176.094 0.057 0.000 1.024 185 V CA -0.729 61.482 62.300 -0.148 0.000 0.861 185 V CB 1.457 33.059 31.823 -0.368 0.000 0.985 185 V HN 0.471 nan 8.190 nan 0.000 0.436 186 Y N 6.412 126.706 120.300 -0.010 0.000 2.402 186 Y HA 0.660 5.210 4.550 -0.000 0.000 0.332 186 Y C -0.769 175.182 175.900 0.085 0.000 0.960 186 Y CA -1.267 56.861 58.100 0.047 0.000 1.228 186 Y CB 1.064 39.553 38.460 0.048 0.000 1.120 186 Y HN 0.526 nan 8.280 nan 0.000 0.491 187 L N 7.473 128.634 121.223 -0.102 0.000 2.319 187 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 187 L C -0.893 175.937 176.870 -0.067 0.000 1.005 187 L CA -1.101 53.738 54.840 -0.001 0.000 0.828 187 L CB 1.561 43.753 42.059 0.222 0.000 1.227 187 L HN 0.289 nan 8.230 nan 0.000 0.415 188 V N 2.807 122.707 119.914 -0.024 0.000 2.407 188 V HA 0.419 4.539 4.120 -0.000 0.000 0.278 188 V C -0.307 175.898 176.094 0.186 0.000 1.037 188 V CA -0.421 61.886 62.300 0.012 0.000 0.900 188 V CB 1.501 33.306 31.823 -0.030 0.000 0.983 188 V HN 0.739 nan 8.190 nan 0.000 0.459 189 N N 5.633 124.432 118.700 0.165 0.000 2.599 189 N HA 0.426 5.166 4.740 -0.000 0.000 0.283 189 N C -3.121 172.513 175.510 0.206 0.000 1.160 189 N CA -1.292 51.866 53.050 0.179 0.000 0.869 189 N CB 2.691 41.317 38.487 0.232 0.000 1.448 189 N HN 0.236 nan 8.380 nan 0.000 0.535 190 P HA 0.061 nan 4.420 nan 0.000 0.267 190 P C -0.505 176.854 177.300 0.097 0.000 1.200 190 P CA -0.048 63.053 63.100 0.002 0.000 0.772 190 P CB 0.482 32.126 31.700 -0.093 0.000 0.855 191 N N 2.355 121.067 118.700 0.020 0.000 2.525 191 N HA 0.095 4.835 4.740 -0.000 0.000 0.271 191 N C -0.486 175.092 175.510 0.113 0.000 1.194 191 N CA 0.022 53.130 53.050 0.097 0.000 0.964 191 N CB -0.033 38.501 38.487 0.079 0.000 1.126 191 N HN 0.236 nan 8.380 nan 0.000 0.452 192 N N 2.415 121.165 118.700 0.083 0.000 2.442 192 N HA 0.432 5.172 4.740 -0.000 0.000 0.274 192 N C -2.471 172.903 175.510 -0.227 0.000 1.002 192 N CA -1.973 51.001 53.050 -0.127 0.000 0.910 192 N CB 1.991 40.414 38.487 -0.107 0.000 1.244 192 N HN 0.390 nan 8.380 nan 0.000 0.492 193 P HA 0.152 nan 4.420 nan 0.000 0.274 193 P C 0.575 177.426 177.300 -0.748 0.000 1.352 193 P CA 0.160 62.715 63.100 -0.909 0.000 0.947 193 P CB 0.330 31.053 31.700 -1.628 0.000 1.437 194 T N -4.470 109.740 114.554 -0.575 0.000 2.985 194 T HA 0.185 4.535 4.350 -0.000 0.000 0.266 194 T C 1.748 176.372 174.700 -0.126 0.000 1.076 194 T CA 1.278 63.081 62.100 -0.495 0.000 1.135 194 T CB -1.072 67.594 68.868 -0.337 0.000 0.890 194 T HN 0.174 nan 8.240 nan 0.000 0.480 195 G N 1.517 110.274 108.800 -0.072 0.000 2.176 195 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 195 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 195 G C 0.340 175.076 174.900 -0.272 0.000 0.979 195 G CA 0.531 45.404 45.100 -0.378 0.000 0.641 195 G HN 1.172 nan 8.290 nan 0.000 0.530 196 T N -0.502 113.950 114.554 -0.169 0.000 2.918 196 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 196 T C 0.485 175.081 174.700 -0.173 0.000 1.001 196 T CA -0.187 61.825 62.100 -0.148 0.000 1.041 196 T CB 2.066 70.866 68.868 -0.113 0.000 1.028 196 T HN 1.359 nan 8.240 nan 0.000 0.511 197 I N -1.141 119.349 120.570 -0.133 0.000 2.676 197 I HA 0.667 4.837 4.170 -0.000 0.000 0.309 197 I C -0.124 175.911 176.117 -0.137 0.000 0.990 197 I CA -0.780 60.471 61.300 -0.082 0.000 1.168 197 I CB 1.296 39.329 38.000 0.056 0.000 1.343 197 I HN 0.589 nan 8.210 nan 0.000 0.482 198 T N 4.383 118.862 114.554 -0.126 0.000 2.771 198 T HA 0.485 4.835 4.350 -0.000 0.000 0.281 198 T C -2.534 172.167 174.700 0.002 0.000 0.982 198 T CA -1.043 60.988 62.100 -0.115 0.000 0.978 198 T CB 1.038 69.815 68.868 -0.153 0.000 0.930 198 T HN 0.496 nan 8.240 nan 0.000 0.447 199 P HA 0.137 nan 4.420 nan 0.000 0.265 199 P C 0.556 177.848 177.300 -0.013 0.000 1.193 199 P CA -0.125 62.980 63.100 0.008 0.000 0.765 199 P CB 0.413 32.115 31.700 0.004 0.000 0.823 200 A N 4.216 127.004 122.820 -0.055 0.000 1.948 200 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 200 A C 1.635 179.192 177.584 -0.045 0.000 1.177 200 A CA 2.063 54.045 52.037 -0.090 0.000 0.636 200 A CB -1.168 17.741 19.000 -0.150 0.000 0.815 200 A HN 0.649 nan 8.150 nan 0.000 0.449 201 D N -0.511 119.872 120.400 -0.027 0.000 2.378 201 D HA -0.012 4.628 4.640 -0.000 0.000 0.227 201 D C 1.314 177.617 176.300 0.006 0.000 1.012 201 D CA 1.064 55.056 54.000 -0.013 0.000 0.905 201 D CB -0.324 40.470 40.800 -0.011 0.000 0.895 201 D HN 0.277 nan 8.370 nan 0.000 0.532 202 V N 0.057 119.981 119.914 0.017 0.000 2.795 202 V HA 0.084 4.203 4.120 -0.000 0.000 0.243 202 V C 2.447 178.597 176.094 0.094 0.000 1.069 202 V CA 0.276 62.601 62.300 0.042 0.000 1.089 202 V CB 0.061 31.907 31.823 0.038 0.000 0.756 202 V HN 0.109 nan 8.190 nan 0.000 0.471 203 I N -0.042 120.580 120.570 0.087 0.000 2.339 203 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 203 I C 2.470 178.604 176.117 0.029 0.000 1.096 203 I CA 1.139 62.513 61.300 0.123 0.000 1.408 203 I CB -0.144 37.902 38.000 0.076 0.000 1.092 203 I HN 0.292 nan 8.210 nan 0.000 0.423 204 E N 0.892 121.074 120.200 -0.030 0.000 2.085 204 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 204 E C -0.676 175.897 176.600 -0.044 0.000 0.994 204 E CA 1.436 57.791 56.400 -0.076 0.000 0.801 204 E CB -0.998 28.659 29.700 -0.072 0.000 0.743 204 E HN 0.432 nan 8.360 nan 0.000 0.453 205 P HA -0.151 nan 4.420 nan 0.000 0.219 205 P C 0.746 178.114 177.300 0.113 0.000 1.150 205 P CA 0.751 63.878 63.100 0.044 0.000 0.814 205 P CB -0.085 31.644 31.700 0.049 0.000 0.787 206 W N 0.871 122.124 121.300 -0.079 0.000 2.354 206 W HA -0.137 4.523 4.660 -0.000 0.000 0.315 206 W C 1.946 178.380 176.519 -0.142 0.000 1.206 206 W CA 1.184 58.495 57.345 -0.057 0.000 1.290 206 W CB -1.262 28.185 29.460 -0.023 0.000 1.152 206 W HN -0.187 nan 8.180 nan 0.000 0.489 207 I N 0.862 121.186 120.570 -0.409 0.000 2.226 207 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 207 I C 2.486 178.430 176.117 -0.289 0.000 1.100 207 I CA 1.650 62.485 61.300 -0.774 0.000 1.374 207 I CB -1.060 36.400 38.000 -0.900 0.000 1.057 207 I HN 0.048 nan 8.210 nan 0.000 0.413 208 A N 0.470 123.199 122.820 -0.151 0.000 2.067 208 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 208 A C 2.378 179.952 177.584 -0.017 0.000 1.158 208 A CA 1.635 53.630 52.037 -0.070 0.000 0.661 208 A CB -0.606 18.367 19.000 -0.045 0.000 0.801 208 A HN 0.531 nan 8.150 nan 0.000 0.452 209 S N -0.608 115.105 115.700 0.023 0.000 2.555 209 S HA -0.012 4.458 4.470 -0.000 0.000 0.230 209 S C 0.661 175.301 174.600 0.067 0.000 0.978 209 S CA 0.672 58.912 58.200 0.068 0.000 0.934 209 S CB -0.540 62.742 63.200 0.135 0.000 0.766 209 S HN 0.521 nan 8.310 nan 0.000 0.533 210 K N 1.264 121.690 120.400 0.043 0.000 3.419 210 K HA -0.086 4.234 4.320 -0.000 0.000 0.272 210 K C -2.616 174.035 176.600 0.084 0.000 0.973 210 K CA 0.439 56.757 56.287 0.052 0.000 0.749 210 K CB -1.813 30.702 32.500 0.025 0.000 1.403 210 K HN 0.477 nan 8.250 nan 0.000 0.456 211 P HA -0.027 nan 4.420 nan 0.000 0.262 211 P C 0.034 177.380 177.300 0.076 0.000 1.182 211 P CA 0.257 63.443 63.100 0.143 0.000 0.761 211 P CB 0.657 32.494 31.700 0.229 0.000 0.795 212 A N 3.726 126.586 122.820 0.068 0.000 2.565 212 A HA -0.008 4.311 4.320 -0.000 0.000 0.237 212 A C 1.122 178.723 177.584 0.027 0.000 1.053 212 A CA 0.370 52.432 52.037 0.042 0.000 0.755 212 A CB -0.900 18.126 19.000 0.043 0.000 0.980 212 A HN 0.715 nan 8.150 nan 0.000 0.506 213 N N 0.131 118.838 118.700 0.011 0.000 2.758 213 N HA -0.137 4.603 4.740 -0.000 0.000 0.248 213 N C -0.141 175.349 175.510 -0.033 0.000 1.076 213 N CA 1.557 54.611 53.050 0.008 0.000 0.696 213 N CB -1.201 37.308 38.487 0.036 0.000 0.979 213 N HN 0.887 nan 8.380 nan 0.000 0.550 217 I N 4.273 124.928 120.570 0.142 0.000 2.330 217 I HA 0.530 4.700 4.170 -0.000 0.000 0.289 217 I C -0.878 175.368 176.117 0.214 0.000 1.001 217 I CA -1.037 60.372 61.300 0.183 0.000 1.193 217 I CB 1.476 39.632 38.000 0.258 0.000 1.345 217 I HN 0.210 nan 8.210 nan 0.000 0.461 218 V N 5.017 125.017 119.914 0.144 0.000 2.357 218 V HA 0.249 4.369 4.120 -0.000 0.000 0.284 218 V C -0.374 175.778 176.094 0.097 0.000 1.018 218 V CA -0.491 61.871 62.300 0.103 0.000 0.841 218 V CB 1.683 33.542 31.823 0.061 0.000 0.991 218 V HN 0.618 nan 8.190 nan 0.000 0.437 219 D N 3.988 124.440 120.400 0.087 0.000 2.412 219 D HA 0.259 4.899 4.640 -0.000 0.000 0.224 219 D C 0.339 176.682 176.300 0.072 0.000 1.093 219 D CA -0.272 53.780 54.000 0.088 0.000 0.850 219 D CB 1.346 42.230 40.800 0.141 0.000 1.046 219 D HN 0.632 nan 8.370 nan 0.000 0.507 220 E N 2.443 122.674 120.200 0.051 0.000 2.511 220 E HA 0.210 4.559 4.350 -0.000 0.000 0.214 220 E C 1.349 177.941 176.600 -0.012 0.000 1.062 220 E CA -0.381 56.070 56.400 0.085 0.000 1.213 220 E CB 0.690 30.476 29.700 0.143 0.000 1.214 220 E HN 0.550 nan 8.360 nan 0.000 0.441 221 A N 0.276 123.028 122.820 -0.113 0.000 1.915 221 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 221 A C 1.258 178.614 177.584 -0.380 0.000 1.198 221 A CA 1.606 53.443 52.037 -0.334 0.000 0.647 221 A CB -0.483 18.156 19.000 -0.602 0.000 0.825 221 A HN 0.412 nan 8.150 nan 0.000 0.456 222 Y N -1.097 119.258 120.300 0.091 0.000 2.485 222 Y HA 0.467 5.017 4.550 -0.000 0.000 0.260 222 Y C 2.315 178.241 175.900 0.042 0.000 1.173 222 Y CA -0.259 57.945 58.100 0.172 0.000 1.252 222 Y CB -0.475 38.100 38.460 0.193 0.000 1.123 222 Y HN 0.314 nan 8.280 nan 0.000 0.524 223 A N 0.501 123.338 122.820 0.028 0.000 1.948 223 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 223 A C 1.897 179.386 177.584 -0.159 0.000 1.177 223 A CA 2.094 54.054 52.037 -0.128 0.000 0.636 223 A CB -0.354 18.718 19.000 0.120 0.000 0.815 223 A HN 0.399 nan 8.150 nan 0.000 0.449 224 E N -0.895 119.199 120.200 -0.177 0.000 2.338 224 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 224 E C 1.191 177.599 176.600 -0.321 0.000 1.007 224 E CA 0.795 57.035 56.400 -0.267 0.000 0.849 224 E CB -0.350 29.117 29.700 -0.388 0.000 0.774 224 E HN 0.720 nan 8.360 nan 0.000 0.506 225 F N -0.047 119.839 119.950 -0.107 0.000 2.661 225 F HA 0.004 4.530 4.527 -0.000 0.000 0.298 225 F C 0.762 176.460 175.800 -0.170 0.000 1.137 225 F CA 0.034 57.958 58.000 -0.127 0.000 1.454 225 F CB -0.192 38.743 39.000 -0.109 0.000 1.103 225 F HN -0.230 nan 8.300 nan 0.000 0.577 226 V N 1.764 121.622 119.914 -0.093 0.000 2.655 226 V HA -0.050 4.070 4.120 -0.000 0.000 0.300 226 V C 0.934 176.980 176.094 -0.081 0.000 1.044 226 V CA 0.215 62.406 62.300 -0.183 0.000 1.095 226 V CB 0.715 32.249 31.823 -0.482 0.000 0.952 226 V HN 0.302 nan 8.190 nan 0.000 0.485 227 N N 1.426 120.090 118.700 -0.059 0.000 2.332 227 N HA 0.027 4.767 4.740 -0.000 0.000 0.190 227 N C 0.448 175.960 175.510 0.003 0.000 1.117 227 N CA -0.063 52.976 53.050 -0.019 0.000 0.883 227 N CB 0.336 38.811 38.487 -0.020 0.000 1.089 227 N HN 0.681 nan 8.380 nan 0.000 0.480 228 D N 3.296 123.696 120.400 0.001 0.000 2.382 228 D HA 0.039 4.678 4.640 -0.000 0.000 0.259 228 D C -1.414 174.936 176.300 0.083 0.000 1.224 228 D CA -1.369 52.651 54.000 0.034 0.000 0.894 228 D CB 1.522 42.339 40.800 0.028 0.000 1.127 228 D HN 0.122 nan 8.370 nan 0.000 0.487 229 P HA -0.035 nan 4.420 nan 0.000 0.234 229 P C 0.846 178.186 177.300 0.066 0.000 1.167 229 P CA 0.383 63.523 63.100 0.066 0.000 0.763 229 P CB 0.345 32.067 31.700 0.037 0.000 0.835 230 R N -1.432 119.110 120.500 0.070 0.000 2.236 230 R HA 0.092 4.432 4.340 -0.000 0.000 0.208 230 R C 0.852 177.192 176.300 0.067 0.000 1.036 230 R CA -0.034 56.096 56.100 0.050 0.000 1.001 230 R CB -0.383 29.940 30.300 0.039 0.000 0.896 230 R HN 0.209 nan 8.270 nan 0.000 0.464 231 F N 1.903 121.842 119.950 -0.018 0.000 2.412 231 F HA 0.240 4.766 4.527 -0.000 0.000 0.348 231 F C -0.011 175.783 175.800 -0.010 0.000 1.102 231 F CA -0.249 57.741 58.000 -0.016 0.000 1.196 231 F CB 0.537 39.528 39.000 -0.016 0.000 1.144 231 F HN -0.277 nan 8.300 nan 0.000 0.541 232 R N 3.878 123.847 120.500 -0.885 0.000 2.673 232 R HA 0.242 4.582 4.340 -0.000 0.000 0.281 232 R C -0.850 174.828 176.300 -1.037 0.000 0.991 232 R CA -1.091 54.586 56.100 -0.706 0.000 0.896 232 R CB 2.024 32.129 30.300 -0.326 0.000 1.201 232 R HN 0.730 nan 8.270 nan 0.000 0.457 233 S N 1.302 116.665 115.700 -0.561 0.000 2.558 233 S HA -0.008 4.462 4.470 -0.000 0.000 0.288 233 S C 1.218 175.705 174.600 -0.187 0.000 1.318 233 S CA -0.345 57.708 58.200 -0.245 0.000 1.056 233 S CB 0.366 63.574 63.200 0.014 0.000 0.853 233 S HN 0.535 nan 8.310 nan 0.000 0.505 234 I N 4.937 125.434 120.570 -0.122 0.000 3.291 234 I HA 0.002 4.172 4.170 -0.000 0.000 0.279 234 I C 2.275 178.369 176.117 -0.038 0.000 1.294 234 I CA 0.876 62.121 61.300 -0.092 0.000 1.428 234 I CB -0.545 37.407 38.000 -0.080 0.000 1.070 234 I HN 0.801 nan 8.210 nan 0.000 0.478 235 S N 0.878 116.586 115.700 0.012 0.000 2.365 235 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 235 S C -1.146 173.478 174.600 0.041 0.000 1.039 235 S CA 0.759 59.003 58.200 0.074 0.000 1.033 235 S CB -0.931 62.400 63.200 0.218 0.000 0.887 235 S HN 0.260 nan 8.310 nan 0.000 0.447 239 T N 1.305 115.882 114.554 0.038 0.000 2.737 239 T HA -0.246 4.104 4.350 -0.000 0.000 0.269 239 T C 1.459 176.175 174.700 0.027 0.000 1.040 239 T CA 1.854 63.974 62.100 0.033 0.000 1.142 239 T CB -0.248 68.635 68.868 0.026 0.000 0.861 239 T HN 0.372 nan 8.240 nan 0.000 0.456 240 Q N -0.181 119.632 119.800 0.021 0.000 2.444 240 Q HA 0.308 4.648 4.340 -0.000 0.000 0.206 240 Q C 1.504 177.523 176.000 0.031 0.000 0.948 240 Q CA 0.368 56.181 55.803 0.018 0.000 0.946 240 Q CB 0.450 29.190 28.738 0.003 0.000 1.027 240 Q HN 0.622 nan 8.270 nan 0.000 0.513 241 G N -0.131 108.701 108.800 0.054 0.000 2.175 241 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.182 241 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.182 241 G C 0.133 175.084 174.900 0.085 0.000 1.003 241 G CA -0.311 44.846 45.100 0.094 0.000 0.666 241 G HN 0.454 nan 8.290 nan 0.000 0.506 242 A N 0.140 122.989 122.820 0.048 0.000 2.511 242 A HA 0.597 4.917 4.320 -0.000 0.000 0.242 242 A C 0.922 178.519 177.584 0.021 0.000 1.069 242 A CA 1.056 53.099 52.037 0.010 0.000 0.763 242 A CB 0.208 19.197 19.000 -0.018 0.000 1.001 242 A HN 0.472 nan 8.150 nan 0.000 0.498 243 E N 0.732 120.903 120.200 -0.049 0.000 2.498 243 E HA -0.026 4.324 4.350 -0.000 0.000 0.203 243 E C 0.120 176.688 176.600 -0.054 0.000 1.013 243 E CA 0.152 56.488 56.400 -0.106 0.000 0.927 243 E CB 0.232 29.769 29.700 -0.272 0.000 1.012 243 E HN 0.826 nan 8.360 nan 0.000 0.482 244 N N 0.948 119.632 118.700 -0.027 0.000 2.282 244 N HA 0.124 4.864 4.740 -0.000 0.000 0.240 244 N C -0.270 175.266 175.510 0.044 0.000 1.182 244 N CA -0.071 52.975 53.050 -0.007 0.000 0.874 244 N CB 0.344 38.858 38.487 0.045 0.000 1.126 244 N HN 0.018 nan 8.380 nan 0.000 0.516 245 I N 0.727 121.304 120.570 0.011 0.000 2.533 245 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 245 I C -0.766 175.362 176.117 0.018 0.000 1.056 245 I CA -0.839 60.473 61.300 0.020 0.000 1.057 245 I CB 2.202 40.193 38.000 -0.016 0.000 1.240 245 I HN -0.176 nan 8.210 nan 0.000 0.423 246 I N 6.451 127.035 120.570 0.024 0.000 2.389 246 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 246 I C -0.860 175.276 176.117 0.031 0.000 0.999 246 I CA -0.725 60.593 61.300 0.030 0.000 1.129 246 I CB 1.976 39.999 38.000 0.038 0.000 1.288 246 I HN 0.335 nan 8.210 nan 0.000 0.444 247 L N 8.364 129.587 121.223 -0.001 0.000 2.272 247 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 247 L C -1.086 175.736 176.870 -0.081 0.000 1.032 247 L CA -0.028 54.794 54.840 -0.029 0.000 0.810 247 L CB 0.850 42.876 42.059 -0.055 0.000 1.205 247 L HN 0.439 nan 8.230 nan 0.000 0.422 248 L N 5.810 126.996 121.223 -0.062 0.000 2.317 248 L HA 0.604 4.944 4.340 -0.000 0.000 0.281 248 L C -0.031 176.706 176.870 -0.222 0.000 1.024 248 L CA -0.590 54.177 54.840 -0.122 0.000 0.810 248 L CB 1.347 43.404 42.059 -0.003 0.000 1.240 248 L HN 0.630 nan 8.230 nan 0.000 0.427 249 K N 1.011 121.144 120.400 -0.444 0.000 2.480 249 K HA 0.695 5.014 4.320 -0.000 0.000 0.258 249 K C -1.121 175.250 176.600 -0.381 0.000 0.990 249 K CA -0.735 55.257 56.287 -0.490 0.000 0.857 249 K CB 2.778 34.847 32.500 -0.718 0.000 1.384 249 K HN 0.505 nan 8.250 nan 0.000 0.446 250 T N -0.158 114.269 114.554 -0.211 0.000 2.900 250 T HA 0.458 4.808 4.350 -0.000 0.000 0.303 250 T C -0.653 174.029 174.700 -0.029 0.000 1.142 250 T CA -0.511 61.572 62.100 -0.029 0.000 1.007 250 T CB 0.534 69.387 68.868 -0.026 0.000 1.156 250 T HN 0.387 nan 8.240 nan 0.000 0.490 251 F N 1.671 121.674 119.950 0.088 0.000 2.797 251 F HA 0.237 4.764 4.527 -0.000 0.000 0.302 251 F C 2.479 178.367 175.800 0.147 0.000 1.130 251 F CA -0.032 58.029 58.000 0.102 0.000 1.387 251 F CB 0.275 39.277 39.000 0.003 0.000 1.107 251 F HN 0.462 nan 8.300 nan 0.000 0.577 252 S N -0.631 115.196 115.700 0.212 0.000 2.489 252 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 252 S C 1.813 176.527 174.600 0.190 0.000 0.995 252 S CA 0.750 59.056 58.200 0.178 0.000 0.934 252 S CB 0.115 63.381 63.200 0.110 0.000 0.771 252 S HN 0.171 nan 8.310 nan 0.000 0.522 253 K N 0.949 121.454 120.400 0.176 0.000 2.758 253 K HA 0.365 4.685 4.320 -0.000 0.000 0.247 253 K C 1.762 178.539 176.600 0.295 0.000 1.155 253 K CA -0.117 56.331 56.287 0.269 0.000 1.011 253 K CB -1.331 31.284 32.500 0.192 0.000 1.633 253 K HN 0.137 nan 8.250 nan 0.000 0.438 254 I N 2.278 122.856 120.570 0.013 0.000 2.264 254 I HA -0.237 3.932 4.170 -0.000 0.000 0.248 254 I C 2.007 178.088 176.117 -0.060 0.000 1.111 254 I CA 1.693 62.811 61.300 -0.303 0.000 1.382 254 I CB -0.120 37.429 38.000 -0.752 0.000 1.060 254 I HN 0.276 nan 8.210 nan 0.000 0.418 255 H N 1.008 120.154 119.070 0.127 0.000 2.547 255 H HA 0.364 4.920 4.556 -0.000 0.000 0.272 255 H C 1.191 176.712 175.328 0.321 0.000 0.989 255 H CA 0.586 56.797 56.048 0.272 0.000 1.214 255 H CB -0.329 29.603 29.762 0.282 0.000 1.389 255 H HN 0.431 nan 8.280 nan 0.000 0.577 262 V N -0.379 119.586 119.914 0.084 0.000 2.444 262 V HA 0.960 5.080 4.120 -0.000 0.000 0.294 262 V C 0.569 176.841 176.094 0.296 0.000 1.022 262 V CA -0.548 61.808 62.300 0.093 0.000 0.850 262 V CB 1.973 33.714 31.823 -0.137 0.000 0.992 262 V HN 0.522 nan 8.190 nan 0.000 0.426 263 G N 3.221 112.197 108.800 0.295 0.000 2.721 263 G HA2 0.847 4.806 3.960 -0.000 0.000 0.296 263 G HA3 0.847 4.806 3.960 -0.000 0.000 0.296 263 G C -1.779 173.356 174.900 0.392 0.000 1.383 263 G CA -0.527 44.778 45.100 0.342 0.000 0.788 263 G HN 1.102 nan 8.290 nan 0.000 0.500 264 Y N -3.002 117.361 120.300 0.105 0.000 2.702 264 Y HA 0.800 5.350 4.550 -0.000 0.000 0.336 264 Y C -0.547 175.376 175.900 0.037 0.000 1.203 264 Y CA -1.436 56.707 58.100 0.072 0.000 1.072 264 Y CB 0.847 39.363 38.460 0.093 0.000 1.327 264 Y HN 1.216 nan 8.280 nan 0.000 0.456 265 A N 1.332 124.228 122.820 0.127 0.000 2.340 265 A HA 0.858 5.178 4.320 -0.000 0.000 0.331 265 A C -1.547 176.101 177.584 0.106 0.000 1.140 265 A CA -0.881 51.179 52.037 0.037 0.000 0.801 265 A CB 1.393 20.423 19.000 0.051 0.000 1.234 265 A HN 0.910 nan 8.150 nan 0.000 0.469 266 V N 0.863 120.783 119.914 0.010 0.000 2.487 266 V HA 0.822 4.942 4.120 -0.000 0.000 0.298 266 V C 0.319 176.421 176.094 0.013 0.000 1.028 266 V CA 0.271 62.569 62.300 -0.004 0.000 0.860 266 V CB 0.700 32.436 31.823 -0.144 0.000 0.991 266 V HN 1.568 nan 8.190 nan 0.000 0.427 267 A N 2.600 125.445 122.820 0.042 0.000 2.536 267 A HA 0.614 4.934 4.320 -0.000 0.000 0.293 267 A C -0.740 176.897 177.584 0.088 0.000 1.119 267 A CA -0.664 51.415 52.037 0.070 0.000 0.654 267 A CB 0.999 20.053 19.000 0.091 0.000 1.291 267 A HN 0.871 nan 8.150 nan 0.000 0.439 268 H N 0.357 119.446 119.070 0.032 0.000 3.016 268 H HA 0.060 4.616 4.556 -0.000 0.000 0.345 268 H C -1.669 173.686 175.328 0.044 0.000 1.066 268 H CA -0.022 56.047 56.048 0.035 0.000 1.390 268 H CB 1.091 30.873 29.762 0.034 0.000 1.344 268 H HN 0.176 nan 8.280 nan 0.000 0.605 269 P HA -0.163 nan 4.420 nan 0.000 0.216 269 P C 1.535 178.867 177.300 0.053 0.000 1.150 269 P CA 2.479 65.502 63.100 -0.129 0.000 0.837 269 P CB -0.036 31.536 31.700 -0.215 0.000 0.786 270 T N -3.379 111.319 114.554 0.240 0.000 2.788 270 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 270 T C 1.767 176.588 174.700 0.200 0.000 1.044 270 T CA 1.405 63.646 62.100 0.236 0.000 1.139 270 T CB -1.456 67.579 68.868 0.279 0.000 0.867 270 T HN -0.094 nan 8.240 nan 0.000 0.454 271 V N 1.595 121.656 119.914 0.246 0.000 2.346 271 V HA -0.027 4.093 4.120 -0.000 0.000 0.244 271 V C 2.785 178.992 176.094 0.188 0.000 1.037 271 V CA 0.914 63.367 62.300 0.253 0.000 1.029 271 V CB -0.606 31.360 31.823 0.238 0.000 0.663 271 V HN 0.390 nan 8.190 nan 0.000 0.454 272 I N 1.042 121.693 120.570 0.134 0.000 2.248 272 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 272 I C 2.681 178.840 176.117 0.070 0.000 1.107 272 I CA 2.126 63.481 61.300 0.092 0.000 1.373 272 I CB -1.531 36.505 38.000 0.060 0.000 1.055 272 I HN 0.334 nan 8.210 nan 0.000 0.418 273 A N 0.432 123.289 122.820 0.061 0.000 1.898 273 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 273 A C 1.583 179.181 177.584 0.022 0.000 1.181 273 A CA 0.634 52.689 52.037 0.029 0.000 0.620 273 A CB -0.692 18.323 19.000 0.026 0.000 0.819 273 A HN 0.299 nan 8.150 nan 0.000 0.442 277 R N -0.423 119.955 120.500 -0.204 0.000 2.237 277 R HA 0.084 4.423 4.340 -0.000 0.000 0.219 277 R C 0.838 176.682 176.300 -0.760 0.000 1.080 277 R CA 1.019 56.816 56.100 -0.505 0.000 0.995 277 R CB -0.162 29.700 30.300 -0.730 0.000 0.875 277 R HN 0.479 nan 8.270 nan 0.000 0.462 278 Y N -0.776 119.488 120.300 -0.061 0.000 2.584 278 Y HA 0.192 4.741 4.550 -0.000 0.000 0.254 278 Y C 0.266 176.127 175.900 -0.065 0.000 1.177 278 Y CA -0.809 57.249 58.100 -0.069 0.000 1.216 278 Y CB 0.745 39.152 38.460 -0.088 0.000 1.172 278 Y HN -0.201 nan 8.280 nan 0.000 0.529 279 V N -2.458 117.459 119.914 0.004 0.000 2.864 279 V HA 0.886 5.006 4.120 -0.000 0.000 0.314 279 V C 0.201 176.273 176.094 -0.037 0.000 1.073 279 V CA -1.562 60.735 62.300 -0.006 0.000 0.956 279 V CB 1.641 33.466 31.823 0.004 0.000 1.023 279 V HN 0.004 nan 8.190 nan 0.000 0.435 280 A N 2.623 125.425 122.820 -0.029 0.000 3.056 280 A HA 0.714 5.034 4.320 -0.000 0.000 0.274 280 A C 1.253 178.808 177.584 -0.049 0.000 1.661 280 A CA 0.531 52.543 52.037 -0.042 0.000 1.363 280 A CB -1.446 17.537 19.000 -0.029 0.000 1.139 280 A HN 2.736 nan 8.150 nan 0.000 0.598 281 G N 0.775 109.541 108.800 -0.056 0.000 2.697 281 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.240 281 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.240 281 G C -0.357 174.519 174.900 -0.040 0.000 1.346 281 G CA 0.025 45.090 45.100 -0.057 0.000 0.887 281 G HN 0.724 nan 8.290 nan 0.000 0.569 282 E N 0.608 120.781 120.200 -0.045 0.000 2.256 282 E HA 0.442 4.792 4.350 -0.000 0.000 0.243 282 E C -0.306 176.266 176.600 -0.047 0.000 0.925 282 E CA -0.300 56.080 56.400 -0.034 0.000 0.748 282 E CB 1.031 30.712 29.700 -0.032 0.000 1.206 282 E HN 0.395 nan 8.360 nan 0.000 0.428 283 K N 3.080 123.461 120.400 -0.032 0.000 3.271 283 K HA 0.247 4.567 4.320 -0.000 0.000 0.192 283 K C -0.322 176.278 176.600 0.001 0.000 1.108 283 K CA -0.438 55.837 56.287 -0.020 0.000 0.902 283 K CB 0.660 33.152 32.500 -0.014 0.000 0.889 283 K HN 0.305 nan 8.250 nan 0.000 0.520 284 I N 2.016 122.570 120.570 -0.026 0.000 2.779 284 I HA -0.040 4.130 4.170 -0.000 0.000 0.285 284 I C 0.833 176.935 176.117 -0.024 0.000 1.134 284 I CA -0.355 60.931 61.300 -0.025 0.000 1.398 284 I CB -0.078 37.888 38.000 -0.056 0.000 1.404 284 I HN 0.454 nan 8.210 nan 0.000 0.587 285 N N 2.529 121.231 118.700 0.003 0.000 2.508 285 N HA -0.018 4.722 4.740 -0.000 0.000 0.264 285 N C 0.583 176.129 175.510 0.061 0.000 1.216 285 N CA -0.188 52.885 53.050 0.038 0.000 0.943 285 N CB 0.554 39.070 38.487 0.048 0.000 1.113 285 N HN 0.410 nan 8.380 nan 0.000 0.447 286 F N 1.567 121.501 119.950 -0.026 0.000 2.171 286 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 286 F C 2.201 177.971 175.800 -0.050 0.000 1.090 286 F CA 1.045 59.024 58.000 -0.036 0.000 1.293 286 F CB -0.507 38.471 39.000 -0.036 0.000 1.013 286 F HN 0.615 nan 8.300 nan 0.000 0.486 287 S N -0.377 115.437 115.700 0.190 0.000 2.355 287 S HA -0.115 4.355 4.470 -0.000 0.000 0.222 287 S C 2.416 177.034 174.600 0.030 0.000 1.031 287 S CA 1.140 59.388 58.200 0.080 0.000 0.993 287 S CB -1.116 62.104 63.200 0.033 0.000 0.859 287 S HN 0.521 nan 8.310 nan 0.000 0.453 288 G N 1.318 110.121 108.800 0.005 0.000 2.418 288 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 288 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 288 G C 1.451 176.269 174.900 -0.137 0.000 1.158 288 G CA 1.043 46.104 45.100 -0.066 0.000 0.771 288 G HN 0.415 nan 8.290 nan 0.000 0.545 289 V N 1.221 121.081 119.914 -0.091 0.000 2.270 289 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 289 V C 2.580 178.609 176.094 -0.108 0.000 1.043 289 V CA 2.229 64.445 62.300 -0.140 0.000 1.014 289 V CB -0.461 31.272 31.823 -0.149 0.000 0.645 289 V HN 0.240 nan 8.190 nan 0.000 0.447 290 D N 0.260 120.663 120.400 0.006 0.000 2.117 290 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 290 D C 2.195 178.470 176.300 -0.042 0.000 0.987 290 D CA 1.562 55.574 54.000 0.019 0.000 0.829 290 D CB -0.412 40.446 40.800 0.098 0.000 0.961 290 D HN 0.407 nan 8.370 nan 0.000 0.460 291 A N 1.091 123.873 122.820 -0.063 0.000 1.865 291 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 291 A C 2.337 179.836 177.584 -0.141 0.000 1.191 291 A CA 2.585 54.573 52.037 -0.082 0.000 0.623 291 A CB -1.051 17.906 19.000 -0.072 0.000 0.826 291 A HN 0.234 nan 8.150 nan 0.000 0.444 292 A N -0.369 122.265 122.820 -0.310 0.000 1.892 292 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 292 A C 2.216 179.642 177.584 -0.263 0.000 1.188 292 A CA 1.754 53.438 52.037 -0.588 0.000 0.631 292 A CB -0.740 17.534 19.000 -1.210 0.000 0.822 292 A HN 0.500 nan 8.150 nan 0.000 0.447 293 L N -0.986 120.128 121.223 -0.182 0.000 2.046 293 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 293 L C 3.103 179.956 176.870 -0.028 0.000 1.077 293 L CA 1.185 55.974 54.840 -0.085 0.000 0.747 293 L CB -0.518 41.502 42.059 -0.064 0.000 0.896 293 L HN 0.450 nan 8.230 nan 0.000 0.432 294 A N -1.153 121.651 122.820 -0.026 0.000 1.898 294 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 294 A C 1.807 179.416 177.584 0.042 0.000 1.181 294 A CA 1.078 53.116 52.037 0.003 0.000 0.620 294 A CB -0.424 18.569 19.000 -0.012 0.000 0.819 294 A HN 0.343 nan 8.150 nan 0.000 0.442 298 D N 1.679 122.151 120.400 0.119 0.000 2.638 298 D HA 0.199 4.839 4.640 -0.000 0.000 0.245 298 D C 1.239 177.640 176.300 0.168 0.000 1.176 298 D CA -0.032 54.052 54.000 0.140 0.000 0.996 298 D CB 0.344 41.233 40.800 0.149 0.000 1.012 298 D HN 0.164 nan 8.370 nan 0.000 0.515 299 S N 0.909 116.679 115.700 0.116 0.000 2.374 299 S HA -0.254 4.216 4.470 -0.000 0.000 0.227 299 S C 2.116 176.770 174.600 0.091 0.000 1.037 299 S CA 0.981 59.235 58.200 0.089 0.000 1.024 299 S CB -0.229 63.008 63.200 0.063 0.000 0.861 299 S HN 0.340 nan 8.310 nan 0.000 0.456 300 A N 1.355 124.238 122.820 0.105 0.000 1.877 300 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 300 A C 1.988 179.658 177.584 0.144 0.000 1.186 300 A CA 1.580 53.676 52.037 0.099 0.000 0.620 300 A CB -1.156 17.895 19.000 0.085 0.000 0.822 300 A HN 0.575 nan 8.150 nan 0.000 0.443 301 F N 0.791 120.789 119.950 0.080 0.000 2.134 301 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 301 F C 1.919 177.780 175.800 0.103 0.000 1.097 301 F CA 1.520 59.601 58.000 0.134 0.000 1.264 301 F CB -0.070 39.001 39.000 0.118 0.000 1.001 301 F HN 0.145 nan 8.300 nan 0.000 0.479 302 I N 0.109 120.692 120.570 0.022 0.000 2.286 302 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 302 I C 2.318 178.318 176.117 -0.196 0.000 1.115 302 I CA 1.524 62.724 61.300 -0.166 0.000 1.392 302 I CB -1.982 35.948 38.000 -0.117 0.000 1.065 302 I HN 0.170 nan 8.210 nan 0.000 0.418 303 T N 0.566 115.069 114.554 -0.085 0.000 2.684 303 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 303 T C 1.884 176.549 174.700 -0.059 0.000 1.036 303 T CA 1.662 63.729 62.100 -0.056 0.000 1.148 303 T CB -0.562 68.307 68.868 0.002 0.000 0.863 303 T HN 0.321 nan 8.240 nan 0.000 0.436 304 Y N 1.688 121.868 120.300 -0.200 0.000 2.181 304 Y HA -0.107 4.442 4.550 -0.000 0.000 0.288 304 Y C 2.803 178.537 175.900 -0.276 0.000 1.146 304 Y CA 1.316 59.289 58.100 -0.212 0.000 1.164 304 Y CB -0.829 37.508 38.460 -0.205 0.000 0.982 304 Y HN 0.162 nan 8.280 nan 0.000 0.515 305 S N -0.170 115.164 115.700 -0.609 0.000 2.368 305 S HA -0.252 4.218 4.470 -0.000 0.000 0.225 305 S C 2.237 176.691 174.600 -0.243 0.000 1.030 305 S CA 1.833 59.680 58.200 -0.588 0.000 0.999 305 S CB -0.490 62.322 63.200 -0.646 0.000 0.844 305 S HN 0.605 nan 8.310 nan 0.000 0.459 306 K N 0.768 121.050 120.400 -0.196 0.000 2.062 306 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 306 K C 2.373 178.947 176.600 -0.043 0.000 1.051 306 K CA 1.247 57.515 56.287 -0.033 0.000 0.941 306 K CB -0.278 32.170 32.500 -0.087 0.000 0.719 306 K HN 0.321 nan 8.250 nan 0.000 0.440 307 K N 0.293 120.634 120.400 -0.098 0.000 2.032 307 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 307 K C 2.218 178.755 176.600 -0.105 0.000 1.048 307 K CA 1.766 58.011 56.287 -0.070 0.000 0.927 307 K CB -0.256 32.231 32.500 -0.022 0.000 0.712 307 K HN 0.075 nan 8.250 nan 0.000 0.441 308 S N 0.679 116.244 115.700 -0.225 0.000 2.368 308 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 308 S C 1.770 176.279 174.600 -0.151 0.000 1.030 308 S CA 1.860 59.919 58.200 -0.235 0.000 0.999 308 S CB -0.469 62.441 63.200 -0.482 0.000 0.844 308 S HN 0.501 nan 8.310 nan 0.000 0.459 309 N N 1.171 119.797 118.700 -0.123 0.000 2.104 309 N HA -0.126 4.614 4.740 -0.000 0.000 0.190 309 N C 1.307 176.751 175.510 -0.110 0.000 1.024 309 N CA 1.944 54.923 53.050 -0.117 0.000 0.853 309 N CB -0.350 38.071 38.487 -0.110 0.000 1.008 309 N HN 0.339 nan 8.380 nan 0.000 0.424 310 D N -0.416 119.942 120.400 -0.070 0.000 2.104 310 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 310 D C 2.045 178.301 176.300 -0.073 0.000 0.994 310 D CA 0.955 54.915 54.000 -0.066 0.000 0.830 310 D CB -0.488 40.287 40.800 -0.041 0.000 0.959 310 D HN 0.130 nan 8.370 nan 0.000 0.452 311 V N 1.020 120.893 119.914 -0.068 0.000 2.287 311 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 311 V C 2.552 178.600 176.094 -0.077 0.000 1.053 311 V CA 1.846 64.109 62.300 -0.063 0.000 1.027 311 V CB -0.653 31.140 31.823 -0.050 0.000 0.646 311 V HN 0.140 nan 8.190 nan 0.000 0.447 312 S N -0.599 115.047 115.700 -0.089 0.000 2.359 312 S HA -0.260 4.210 4.470 -0.000 0.000 0.224 312 S C 2.087 176.624 174.600 -0.107 0.000 1.035 312 S CA 1.869 60.013 58.200 -0.094 0.000 1.018 312 S CB -0.453 62.690 63.200 -0.095 0.000 0.876 312 S HN 0.530 nan 8.310 nan 0.000 0.448 313 R N 1.157 121.583 120.500 -0.123 0.000 2.096 313 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 313 R C 2.550 178.764 176.300 -0.142 0.000 1.139 313 R CA 1.663 57.677 56.100 -0.143 0.000 0.952 313 R CB -0.375 29.835 30.300 -0.151 0.000 0.854 313 R HN 0.355 nan 8.270 nan 0.000 0.436 314 Q N 0.737 120.471 119.800 -0.111 0.000 2.135 314 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 314 Q C 2.085 178.022 176.000 -0.105 0.000 0.981 314 Q CA 1.812 57.555 55.803 -0.099 0.000 0.856 314 Q CB -0.149 28.548 28.738 -0.068 0.000 0.902 314 Q HN 0.511 nan 8.270 nan 0.000 0.425 315 I N 0.434 120.945 120.570 -0.098 0.000 2.252 315 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 315 I C 2.347 178.397 176.117 -0.111 0.000 1.102 315 I CA 0.545 61.790 61.300 -0.092 0.000 1.385 315 I CB -0.267 37.684 38.000 -0.081 0.000 1.064 315 I HN 0.208 nan 8.210 nan 0.000 0.414 316 L N 0.731 121.876 121.223 -0.129 0.000 2.027 316 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 316 L C 2.248 178.981 176.870 -0.229 0.000 1.074 316 L CA 1.801 56.549 54.840 -0.153 0.000 0.745 316 L CB -0.534 41.444 42.059 -0.134 0.000 0.898 316 L HN 0.124 nan 8.230 nan 0.000 0.433 317 L N -0.475 120.574 121.223 -0.290 0.000 2.131 317 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 317 L C 2.636 179.367 176.870 -0.232 0.000 1.092 317 L CA 1.377 55.956 54.840 -0.435 0.000 0.759 317 L CB -0.759 41.004 42.059 -0.492 0.000 0.903 317 L HN 0.358 nan 8.230 nan 0.000 0.435 318 K N 0.663 120.976 120.400 -0.146 0.000 2.057 318 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 318 K C 2.165 178.713 176.600 -0.086 0.000 1.049 318 K CA 1.447 57.682 56.287 -0.086 0.000 0.931 318 K CB -0.035 32.422 32.500 -0.072 0.000 0.714 318 K HN 0.267 nan 8.250 nan 0.000 0.440 319 A N 1.491 124.243 122.820 -0.112 0.000 1.877 319 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 319 A C 2.175 179.685 177.584 -0.124 0.000 1.186 319 A CA 1.313 53.283 52.037 -0.111 0.000 0.620 319 A CB -0.634 18.293 19.000 -0.121 0.000 0.822 319 A HN 0.311 nan 8.150 nan 0.000 0.443 320 L N -0.837 120.282 121.223 -0.172 0.000 2.083 320 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 320 L C 2.609 179.462 176.870 -0.027 0.000 1.083 320 L CA 1.755 56.499 54.840 -0.159 0.000 0.752 320 L CB -0.569 41.360 42.059 -0.217 0.000 0.899 320 L HN 0.479 nan 8.230 nan 0.000 0.433 321 E N -0.137 120.073 120.200 0.017 0.000 2.072 321 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 321 E C 1.793 178.394 176.600 0.002 0.000 0.985 321 E CA 1.163 57.595 56.400 0.053 0.000 0.801 321 E CB -0.025 29.717 29.700 0.070 0.000 0.750 321 E HN 0.409 nan 8.360 nan 0.000 0.452 322 D N 0.605 120.991 120.400 -0.023 0.000 2.158 322 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 322 D C 1.739 178.019 176.300 -0.033 0.000 0.995 322 D CA 1.024 55.005 54.000 -0.030 0.000 0.846 322 D CB -0.043 40.733 40.800 -0.041 0.000 0.941 322 D HN 0.176 nan 8.370 nan 0.000 0.456 323 L N -0.328 120.867 121.223 -0.046 0.000 2.558 323 L HA 0.105 4.444 4.340 -0.000 0.000 0.225 323 L C 0.389 177.231 176.870 -0.046 0.000 1.128 323 L CA 0.064 54.874 54.840 -0.051 0.000 0.868 323 L CB -0.088 41.926 42.059 -0.076 0.000 1.006 323 L HN -0.058 nan 8.230 nan 0.000 0.454 324 K N 0.847 121.228 120.400 -0.033 0.000 3.096 324 K HA -0.169 4.151 4.320 -0.000 0.000 0.266 324 K C -0.502 176.071 176.600 -0.045 0.000 1.043 324 K CA 0.404 56.674 56.287 -0.027 0.000 0.758 324 K CB -1.770 30.715 32.500 -0.026 0.000 1.260 324 K HN 0.271 nan 8.250 nan 0.000 0.481 325 L N 1.190 122.381 121.223 -0.055 0.000 2.265 325 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 325 L C -2.015 174.839 176.870 -0.027 0.000 1.033 325 L CA -2.257 52.530 54.840 -0.088 0.000 0.814 325 L CB 0.948 42.912 42.059 -0.159 0.000 1.203 325 L HN -0.154 nan 8.230 nan 0.000 0.423 326 P HA 0.078 nan 4.420 nan 0.000 0.268 326 P C -1.436 175.911 177.300 0.078 0.000 1.204 326 P CA 0.201 63.274 63.100 -0.045 0.000 0.768 326 P CB 0.293 31.969 31.700 -0.040 0.000 0.842 327 Y N 0.564 120.949 120.300 0.141 0.000 2.602 327 Y HA 0.680 5.230 4.550 -0.000 0.000 0.342 327 Y C -0.915 175.187 175.900 0.336 0.000 1.029 327 Y CA -1.722 56.552 58.100 0.290 0.000 1.080 327 Y CB 0.751 39.313 38.460 0.170 0.000 1.284 327 Y HN 0.062 nan 8.280 nan 0.000 0.485 328 L N 2.629 124.168 121.223 0.526 0.000 2.399 328 L HA 0.488 4.828 4.340 -0.000 0.000 0.266 328 L C -2.277 174.766 176.870 0.289 0.000 1.114 328 L CA -2.111 52.910 54.840 0.302 0.000 0.804 328 L CB 0.819 43.015 42.059 0.228 0.000 1.146 328 L HN 0.444 nan 8.230 nan 0.000 0.451 329 P HA -0.017 nan 4.420 nan 0.000 0.265 329 P C -0.695 176.621 177.300 0.027 0.000 1.193 329 P CA 0.009 63.181 63.100 0.121 0.000 0.765 329 P CB 0.742 32.469 31.700 0.046 0.000 0.823 330 S N 2.451 118.138 115.700 -0.020 0.000 2.422 330 S HA 0.200 4.669 4.470 -0.000 0.000 0.308 330 S C 0.493 174.955 174.600 -0.230 0.000 1.097 330 S CA -0.459 57.630 58.200 -0.185 0.000 1.099 330 S CB 0.025 63.108 63.200 -0.196 0.000 0.976 330 S HN 0.262 nan 8.310 nan 0.000 0.471 331 E N 3.501 123.516 120.200 -0.309 0.000 2.562 331 E HA 0.223 4.573 4.350 -0.000 0.000 0.214 331 E C 0.969 177.395 176.600 -0.290 0.000 0.979 331 E CA -0.009 56.237 56.400 -0.256 0.000 1.002 331 E CB 0.932 30.498 29.700 -0.223 0.000 1.048 331 E HN 0.731 nan 8.360 nan 0.000 0.488 332 G N 2.076 110.542 108.800 -0.556 0.000 2.782 332 G HA2 0.100 4.060 3.960 -0.000 0.000 0.201 332 G HA3 0.100 4.060 3.960 -0.000 0.000 0.201 332 G C 0.360 174.766 174.900 -0.824 0.000 1.374 332 G CA -0.390 44.345 45.100 -0.608 0.000 1.039 332 G HN 0.119 nan 8.290 nan 0.000 0.576 333 N N -0.506 117.663 118.700 -0.884 0.000 2.453 333 N HA 0.280 5.020 4.740 -0.000 0.000 0.270 333 N C -0.696 174.670 175.510 -0.241 0.000 1.195 333 N CA -0.600 52.017 53.050 -0.721 0.000 0.902 333 N CB -0.300 37.665 38.487 -0.870 0.000 1.186 333 N HN 0.404 nan 8.380 nan 0.000 0.510 334 F N -3.184 116.566 119.950 -0.332 0.000 2.713 334 F HA 0.759 5.286 4.527 -0.000 0.000 0.311 334 F C -1.505 174.213 175.800 -0.136 0.000 1.141 334 F CA -1.423 56.453 58.000 -0.206 0.000 0.939 334 F CB 0.909 39.779 39.000 -0.217 0.000 1.325 334 F HN -0.229 nan 8.300 nan 0.000 0.453 335 V N 1.789 121.788 119.914 0.141 0.000 2.709 335 V HA 0.443 4.563 4.120 -0.000 0.000 0.308 335 V C -1.504 174.801 176.094 0.352 0.000 1.062 335 V CA -0.608 61.778 62.300 0.143 0.000 0.901 335 V CB 1.985 33.854 31.823 0.076 0.000 1.003 335 V HN 0.720 nan 8.190 nan 0.000 0.425 336 F N 5.657 125.714 119.950 0.177 0.000 2.385 336 F HA 0.723 5.250 4.527 -0.000 0.000 0.360 336 F C 0.084 176.161 175.800 0.461 0.000 1.122 336 F CA -0.311 57.812 58.000 0.205 0.000 1.090 336 F CB 0.569 39.602 39.000 0.055 0.000 1.150 336 F HN 0.794 nan 8.300 nan 0.000 0.472 337 H N 2.289 121.430 119.070 0.120 0.000 2.946 337 H HA 0.481 5.037 4.556 -0.000 0.000 0.365 337 H C -1.307 173.719 175.328 -0.502 0.000 1.197 337 H CA -1.091 54.967 56.048 0.016 0.000 1.131 337 H CB 1.032 30.803 29.762 0.015 0.000 1.849 337 H HN 0.588 nan 8.280 nan 0.000 0.555 338 Q N 0.908 120.229 119.800 -0.800 0.000 2.221 338 Q HA 0.504 4.844 4.340 -0.000 0.000 0.242 338 Q C -1.226 174.486 176.000 -0.480 0.000 0.940 338 Q CA -0.910 54.141 55.803 -1.253 0.000 0.896 338 Q CB 1.004 28.893 28.738 -1.415 0.000 1.226 338 Q HN 0.671 nan 8.270 nan 0.000 0.463 339 L N 2.270 123.211 121.223 -0.470 0.000 2.370 339 L HA 0.351 4.691 4.340 -0.000 0.000 0.266 339 L C 0.607 177.352 176.870 -0.208 0.000 1.002 339 L CA -0.642 54.026 54.840 -0.286 0.000 0.818 339 L CB 1.987 43.880 42.059 -0.277 0.000 1.325 339 L HN 0.679 nan 8.230 nan 0.000 0.418 340 V N -0.123 119.706 119.914 -0.143 0.000 3.471 340 V HA 0.125 4.245 4.120 -0.000 0.000 0.258 340 V C 0.624 176.693 176.094 -0.040 0.000 1.192 340 V CA 0.139 62.389 62.300 -0.083 0.000 1.116 340 V CB 0.545 32.331 31.823 -0.061 0.000 0.792 340 V HN 0.459 nan 8.190 nan 0.000 0.459 341 V N -2.197 117.696 119.914 -0.035 0.000 2.997 341 V HA 0.655 4.775 4.120 -0.000 0.000 0.311 341 V C -2.478 173.620 176.094 0.005 0.000 1.066 341 V CA -2.444 59.866 62.300 0.016 0.000 1.039 341 V CB 0.309 32.176 31.823 0.075 0.000 1.081 341 V HN 0.225 nan 8.190 nan 0.000 0.467 342 P HA 0.124 nan 4.420 nan 0.000 0.267 342 P C 0.600 177.919 177.300 0.032 0.000 1.205 342 P CA -0.191 62.919 63.100 0.017 0.000 0.765 342 P CB 0.675 32.381 31.700 0.010 0.000 0.828 343 L N 4.860 126.100 121.223 0.030 0.000 2.021 343 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 343 L C 2.423 179.321 176.870 0.046 0.000 1.074 343 L CA 2.258 57.133 54.840 0.058 0.000 0.760 343 L CB -1.030 41.054 42.059 0.042 0.000 0.889 343 L HN 0.189 nan 8.230 nan 0.000 0.433 344 K N -0.777 119.619 120.400 -0.007 0.000 2.097 344 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 344 K C 1.836 178.364 176.600 -0.120 0.000 1.049 344 K CA 1.696 57.950 56.287 -0.055 0.000 0.933 344 K CB -0.790 31.673 32.500 -0.060 0.000 0.717 344 K HN 0.668 nan 8.250 nan 0.000 0.442 345 D N -1.067 119.256 120.400 -0.128 0.000 2.117 345 D HA -0.078 4.561 4.640 -0.000 0.000 0.198 345 D C 1.689 177.812 176.300 -0.295 0.000 0.982 345 D CA 1.431 55.247 54.000 -0.307 0.000 0.828 345 D CB -0.514 40.179 40.800 -0.179 0.000 0.967 345 D HN 0.470 nan 8.370 nan 0.000 0.464 346 Y N 1.666 121.890 120.300 -0.127 0.000 2.145 346 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 346 Y C 2.274 178.186 175.900 0.020 0.000 1.145 346 Y CA 1.612 59.731 58.100 0.032 0.000 1.148 346 Y CB -0.402 38.106 38.460 0.080 0.000 0.981 346 Y HN -0.017 nan 8.280 nan 0.000 0.507 347 Q N -0.949 118.800 119.800 -0.084 0.000 2.077 347 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 347 Q C 2.137 178.028 176.000 -0.181 0.000 0.989 347 Q CA 2.559 58.268 55.803 -0.156 0.000 0.853 347 Q CB -0.365 28.321 28.738 -0.087 0.000 0.907 347 Q HN 0.431 nan 8.270 nan 0.000 0.418 348 T N -0.155 114.261 114.554 -0.230 0.000 2.737 348 T HA -0.111 4.238 4.350 -0.000 0.000 0.265 348 T C 0.510 175.060 174.700 -0.251 0.000 1.038 348 T CA 0.930 62.872 62.100 -0.263 0.000 1.144 348 T CB -0.375 68.274 68.868 -0.365 0.000 0.866 348 T HN 0.382 nan 8.240 nan 0.000 0.434 352 D N 1.285 121.719 120.400 0.057 0.000 2.219 352 D HA 0.121 4.760 4.640 -0.000 0.000 0.205 352 D C 1.685 178.083 176.300 0.164 0.000 0.970 352 D CA 1.447 55.502 54.000 0.091 0.000 0.851 352 D CB -0.125 40.724 40.800 0.082 0.000 0.943 352 D HN 0.567 nan 8.370 nan 0.000 0.488 353 A N -0.331 122.633 122.820 0.240 0.000 2.278 353 A HA 0.454 4.774 4.320 -0.000 0.000 0.212 353 A C 1.534 179.290 177.584 0.287 0.000 1.213 353 A CA 0.726 52.967 52.037 0.339 0.000 0.840 353 A CB -0.198 19.091 19.000 0.483 0.000 0.866 353 A HN 0.191 nan 8.150 nan 0.000 0.489 354 G N -1.361 107.520 108.800 0.135 0.000 2.171 354 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.238 354 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.238 354 G C -0.178 174.712 174.900 -0.017 0.000 1.039 354 G CA 0.138 45.252 45.100 0.023 0.000 0.759 354 G HN 0.982 nan 8.290 nan 0.000 0.501 355 V N 0.864 120.797 119.914 0.032 0.000 2.524 355 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 355 V C 0.297 176.370 176.094 -0.035 0.000 1.035 355 V CA -0.788 61.518 62.300 0.010 0.000 0.867 355 V CB 1.814 33.681 31.823 0.073 0.000 1.004 355 V HN 0.319 nan 8.190 nan 0.000 0.426 356 L N 6.564 127.752 121.223 -0.060 0.000 2.255 356 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 356 L C 0.137 176.936 176.870 -0.119 0.000 1.046 356 L CA -0.239 54.541 54.840 -0.100 0.000 0.816 356 L CB 1.016 43.004 42.059 -0.119 0.000 1.197 356 L HN 0.664 nan 8.230 nan 0.000 0.427 357 I N -0.369 120.132 120.570 -0.115 0.000 3.204 357 I HA 0.766 4.936 4.170 -0.000 0.000 0.313 357 I C 0.849 176.911 176.117 -0.092 0.000 1.082 357 I CA -0.814 60.439 61.300 -0.079 0.000 1.033 357 I CB 1.040 39.014 38.000 -0.044 0.000 1.304 357 I HN 0.471 nan 8.210 nan 0.000 0.536 358 G N 1.215 110.015 108.800 0.001 0.000 2.554 358 G HA2 0.257 4.217 3.960 -0.000 0.000 0.238 358 G HA3 0.257 4.217 3.960 -0.000 0.000 0.238 358 G C 0.123 175.042 174.900 0.032 0.000 1.259 358 G CA -0.700 44.446 45.100 0.076 0.000 0.843 358 G HN 0.955 nan 8.290 nan 0.000 0.582 359 R N 0.353 120.814 120.500 -0.066 0.000 2.840 359 R HA 0.541 4.880 4.340 -0.000 0.000 0.282 359 R C 0.394 176.465 176.300 -0.382 0.000 1.133 359 R CA -0.089 55.876 56.100 -0.226 0.000 1.208 359 R CB 0.177 30.306 30.300 -0.286 0.000 1.160 359 R HN 0.502 nan 8.270 nan 0.000 0.576 360 A N 0.570 123.185 122.820 -0.340 0.000 2.407 360 A HA 0.367 4.687 4.320 -0.000 0.000 0.248 360 A C -0.854 176.419 177.584 -0.519 0.000 1.082 360 A CA -0.340 51.545 52.037 -0.253 0.000 0.785 360 A CB -0.179 18.753 19.000 -0.113 0.000 1.020 360 A HN 0.609 nan 8.150 nan 0.000 0.489 361 F N 2.852 122.859 119.950 0.094 0.000 2.584 361 F HA 0.271 4.798 4.527 -0.000 0.000 0.328 361 F C -2.068 173.779 175.800 0.078 0.000 1.407 361 F CA -2.105 55.943 58.000 0.080 0.000 1.145 361 F CB 1.115 40.179 39.000 0.108 0.000 1.440 361 F HN 0.351 nan 8.300 nan 0.000 0.580 362 P HA 0.017 nan 4.420 nan 0.000 0.266 362 P C -1.993 175.397 177.300 0.151 0.000 1.195 362 P CA -0.786 62.397 63.100 0.137 0.000 0.768 362 P CB 0.736 32.484 31.700 0.080 0.000 0.838 363 P HA 0.096 nan 4.420 nan 0.000 0.257 363 P C 0.308 177.784 177.300 0.293 0.000 1.281 363 P CA 0.183 63.416 63.100 0.221 0.000 0.826 363 P CB 0.083 31.926 31.700 0.239 0.000 1.237 364 A N 0.954 123.894 122.820 0.200 0.000 3.091 364 A HA 0.137 4.457 4.320 -0.000 0.000 0.264 364 A C 0.952 178.708 177.584 0.286 0.000 1.673 364 A CA -0.246 51.871 52.037 0.134 0.000 1.362 364 A CB -0.648 18.169 19.000 -0.305 0.000 1.137 364 A HN -0.071 nan 8.150 nan 0.000 0.617 365 D N 0.978 121.550 120.400 0.287 0.000 2.264 365 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 365 D C 0.796 177.202 176.300 0.178 0.000 0.966 365 D CA 1.111 55.233 54.000 0.203 0.000 0.864 365 D CB 0.083 40.979 40.800 0.161 0.000 0.933 365 D HN 0.720 nan 8.370 nan 0.000 0.499 366 N N -0.507 118.341 118.700 0.246 0.000 2.320 366 N HA -0.001 4.739 4.740 -0.000 0.000 0.237 366 N C -0.726 174.704 175.510 -0.133 0.000 1.129 366 N CA -0.258 52.839 53.050 0.077 0.000 0.854 366 N CB -0.334 38.195 38.487 0.070 0.000 1.083 366 N HN 0.093 nan 8.380 nan 0.000 0.504 367 W N 0.647 121.816 121.300 -0.218 0.000 2.950 367 W HA 0.571 5.231 4.660 -0.000 0.000 0.340 367 W C -0.417 175.794 176.519 -0.512 0.000 1.139 367 W CA -0.741 56.274 57.345 -0.549 0.000 1.188 367 W CB 1.323 30.185 29.460 -0.997 0.000 1.426 367 W HN 0.107 nan 8.180 nan 0.000 0.531 368 C N 0.743 119.766 119.300 -0.462 0.000 2.802 368 C HA 0.825 5.285 4.460 -0.000 0.000 0.307 368 C C -0.463 174.449 174.990 -0.130 0.000 1.222 368 C CA -1.355 57.550 59.018 -0.188 0.000 1.580 368 C CB 1.813 29.475 27.740 -0.131 0.000 2.119 368 C HN 0.798 nan 8.230 nan 0.000 0.479 369 R N 2.140 122.789 120.500 0.249 0.000 2.255 369 R HA 0.658 4.998 4.340 -0.000 0.000 0.326 369 R C -1.110 175.300 176.300 0.183 0.000 0.986 369 R CA -0.475 55.808 56.100 0.305 0.000 0.847 369 R CB 0.538 30.960 30.300 0.203 0.000 1.111 369 R HN 0.777 nan 8.270 nan 0.000 0.452 370 I N 3.211 123.891 120.570 0.184 0.000 2.389 370 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 370 I C 0.170 176.369 176.117 0.138 0.000 0.999 370 I CA -0.518 60.869 61.300 0.146 0.000 1.129 370 I CB 1.505 39.617 38.000 0.186 0.000 1.288 370 I HN 0.548 nan 8.210 nan 0.000 0.444 371 S N 6.373 122.128 115.700 0.091 0.000 2.592 371 S HA 0.523 4.993 4.470 -0.000 0.000 0.271 371 S C 0.189 174.815 174.600 0.043 0.000 1.326 371 S CA -0.599 57.655 58.200 0.090 0.000 1.024 371 S CB 1.066 64.303 63.200 0.061 0.000 0.921 371 S HN 0.358 nan 8.310 nan 0.000 0.527 372 L N 2.808 124.031 121.223 -0.001 0.000 2.283 372 L HA 0.394 4.734 4.340 -0.000 0.000 0.287 372 L C 1.147 177.998 176.870 -0.032 0.000 1.073 372 L CA -0.500 54.312 54.840 -0.047 0.000 0.822 372 L CB 0.170 42.154 42.059 -0.125 0.000 1.186 372 L HN 0.785 nan 8.230 nan 0.000 0.436 373 G N 1.774 110.566 108.800 -0.014 0.000 2.508 373 G HA2 0.348 4.308 3.960 -0.000 0.000 0.278 373 G HA3 0.348 4.308 3.960 -0.000 0.000 0.278 373 G C 0.187 175.075 174.900 -0.019 0.000 1.389 373 G CA -0.226 44.875 45.100 0.002 0.000 1.050 373 G HN 0.553 nan 8.290 nan 0.000 0.522 374 T N -1.633 112.919 114.554 -0.004 0.000 2.795 374 T HA 0.204 4.554 4.350 -0.000 0.000 0.314 374 T C -1.537 173.125 174.700 -0.063 0.000 1.069 374 T CA -0.668 61.420 62.100 -0.020 0.000 1.071 374 T CB 1.259 70.139 68.868 0.020 0.000 0.988 374 T HN 0.128 nan 8.240 nan 0.000 0.543 375 P HA -0.095 nan 4.420 nan 0.000 0.216 375 P C 1.570 178.785 177.300 -0.142 0.000 1.150 375 P CA 1.070 64.119 63.100 -0.086 0.000 0.837 375 P CB 0.011 31.675 31.700 -0.059 0.000 0.786 376 Q N -0.390 119.290 119.800 -0.199 0.000 2.079 376 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 376 Q C 1.014 176.590 176.000 -0.705 0.000 0.974 376 Q CA 1.063 56.602 55.803 -0.439 0.000 0.840 376 Q CB -0.674 27.803 28.738 -0.435 0.000 0.898 376 Q HN 0.437 nan 8.270 nan 0.000 0.430 380 W N 0.586 121.784 121.300 -0.169 0.000 2.381 380 W HA -0.048 4.612 4.660 0.000 0.000 0.301 380 W C 1.464 177.959 176.519 -0.039 0.000 1.205 380 W CA 2.169 59.480 57.345 -0.056 0.000 1.285 380 W CB 0.090 29.581 29.460 0.052 0.000 1.133 380 W HN 0.066 nan 8.180 nan 0.000 0.521 381 V N 0.899 120.996 119.914 0.305 0.000 2.307 381 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 381 V C 2.460 178.528 176.094 -0.043 0.000 1.045 381 V CA 2.034 64.438 62.300 0.173 0.000 1.024 381 V CB -1.624 30.294 31.823 0.158 0.000 0.651 381 V HN 0.298 nan 8.190 nan 0.000 0.449 382 A N 0.141 122.931 122.820 -0.050 0.000 1.883 382 A HA -0.345 3.974 4.320 -0.000 0.000 0.217 382 A C 2.041 179.544 177.584 -0.135 0.000 1.186 382 A CA 2.474 54.456 52.037 -0.092 0.000 0.624 382 A CB -0.795 18.155 19.000 -0.084 0.000 0.822 382 A HN 0.620 nan 8.150 nan 0.000 0.444 383 D N -1.065 119.231 120.400 -0.173 0.000 2.117 383 D HA -0.045 4.595 4.640 -0.000 0.000 0.197 383 D C 1.145 177.280 176.300 -0.275 0.000 0.987 383 D CA 1.310 55.182 54.000 -0.214 0.000 0.829 383 D CB -0.181 40.468 40.800 -0.252 0.000 0.961 383 D HN 0.378 nan 8.370 nan 0.000 0.460 387 E N 0.975 121.178 120.200 0.006 0.000 2.110 387 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 387 E C 1.479 178.184 176.600 0.175 0.000 0.988 387 E CA 1.247 57.679 56.400 0.052 0.000 0.804 387 E CB -0.036 29.684 29.700 0.033 0.000 0.745 387 E HN 0.121 nan 8.360 nan 0.000 0.458 388 F N 1.315 121.270 119.950 0.008 0.000 2.134 388 F HA -0.157 4.369 4.527 -0.000 0.000 0.299 388 F C 2.560 178.380 175.800 0.033 0.000 1.097 388 F CA 1.023 59.079 58.000 0.093 0.000 1.264 388 F CB -0.707 38.460 39.000 0.279 0.000 1.001 388 F HN 0.005 nan 8.300 nan 0.000 0.479 389 R N 1.278 121.903 120.500 0.209 0.000 2.096 389 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 389 R C 1.882 178.190 176.300 0.012 0.000 1.127 389 R CA 1.604 57.758 56.100 0.090 0.000 0.968 389 R CB -0.616 29.712 30.300 0.045 0.000 0.861 389 R HN 0.198 nan 8.270 nan 0.000 0.440 390 K N 0.576 120.968 120.400 -0.013 0.000 2.152 390 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 390 K C 1.268 177.792 176.600 -0.127 0.000 1.048 390 K CA 1.834 58.082 56.287 -0.065 0.000 0.933 390 K CB -0.105 32.354 32.500 -0.069 0.000 0.721 390 K HN 0.378 nan 8.250 nan 0.000 0.447 391 K N -0.264 120.012 120.400 -0.205 0.000 2.440 391 K HA 0.216 4.536 4.320 -0.000 0.000 0.206 391 K C -0.188 176.214 176.600 -0.331 0.000 1.025 391 K CA 0.093 56.160 56.287 -0.366 0.000 1.135 391 K CB 0.669 32.760 32.500 -0.682 0.000 0.856 391 K HN -0.169 nan 8.250 nan 0.000 0.502 392 S N 0.132 115.759 115.700 -0.122 0.000 3.490 392 S HA -0.103 4.367 4.470 -0.000 0.000 0.301 392 S C 0.022 174.724 174.600 0.170 0.000 1.233 392 S CA 0.897 59.101 58.200 0.006 0.000 0.914 392 S CB -1.450 61.749 63.200 -0.003 0.000 1.047 392 S HN 0.589 nan 8.310 nan 0.000 0.602 393 W N 0.830 122.091 121.300 -0.065 0.000 3.180 393 W HA 0.600 5.260 4.660 -0.000 0.000 0.254 393 W C 0.987 177.634 176.519 0.214 0.000 1.318 393 W CA -0.407 56.905 57.345 -0.056 0.000 1.608 393 W CB -0.151 28.989 29.460 -0.532 0.000 1.124 393 W HN 0.454 nan 8.180 nan 0.000 0.694 394 I N 0.000 120.793 120.570 0.372 0.000 2.984 394 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 394 I CA 0.000 61.410 61.300 0.183 0.000 1.566 394 I CB 0.000 38.117 38.000 0.196 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494