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 2qkd_1_A DATA FIRST_RESID 47 DATA SEQUENCE IESLCMNCYR NGTTRLLLTK IPFFREIIVS SFSCEHCGWN NTEIQSAGRI DATA SEQUENCE QDQGVRYTLT VRSQEDMNRE VVKTDSATTR IPELDFEIPA FSQKGALTTV DATA SEQUENCE EGLISRAISG LEQDQPTRRA VEGAIAERID EFIGKLKDLK QMASPFTLVI DATA SEQUENCE DDPSGNSFVE NPHAPQKDNA LVITYYDRTP QQAEMLGLXX XXXXXXXXEE DATA SEQUENCE DLRNEVLQFN TNCPECNAPA QTNMKLVQIP HFKEVIIMAT NCENCGHRTN DATA SEQUENCE EVKSGGAVEP LGTRITLHIT DPSDMTRDLL KSETCSVEIP ELEFELGMAV DATA SEQUENCE LGGKFTTLEG LLKDIRELVT KNPFTLGDSS NPDQSEKLQE FSQKLGQIIE DATA SEQUENCE GKMKAHFIMN DPAGNSYLQN VYAPEDDPEM KVERYKRTFD QNEE 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 47 I HA 0.000 nan 4.170 nan 0.000 0.288 47 I C 0.000 176.142 176.117 0.042 0.000 1.063 47 I CA 0.000 61.316 61.300 0.026 0.000 1.566 47 I CB 0.000 38.020 38.000 0.033 0.000 1.214 48 E N 4.472 124.698 120.200 0.042 0.000 2.223 48 E HA 0.531 4.881 4.350 -0.000 0.000 0.282 48 E C -0.848 175.802 176.600 0.084 0.000 1.046 48 E CA -0.170 56.266 56.400 0.060 0.000 0.857 48 E CB 1.405 31.128 29.700 0.038 0.000 1.055 48 E HN 0.446 nan 8.360 nan 0.000 0.409 49 S N 2.390 118.187 115.700 0.161 0.000 2.549 49 S HA 0.288 4.758 4.470 -0.000 0.000 0.280 49 S C -0.787 173.920 174.600 0.178 0.000 1.109 49 S CA -0.854 57.444 58.200 0.164 0.000 0.905 49 S CB 1.377 64.725 63.200 0.247 0.000 1.081 49 S HN 0.370 nan 8.310 nan 0.000 0.477 50 L N 2.311 123.523 121.223 -0.018 0.000 2.499 50 L HA 0.247 4.587 4.340 -0.000 0.000 0.273 50 L C 0.100 176.859 176.870 -0.187 0.000 1.195 50 L CA -0.054 54.702 54.840 -0.139 0.000 0.882 50 L CB 0.118 41.972 42.059 -0.341 0.000 1.133 50 L HN 0.916 nan 8.230 nan 0.000 0.483 51 C N 7.088 126.381 119.300 -0.011 0.000 2.566 51 C HA 0.184 4.644 4.460 -0.000 0.000 0.393 51 C C 1.645 176.561 174.990 -0.122 0.000 1.309 51 C CA -0.794 58.249 59.018 0.042 0.000 1.801 51 C CB -0.137 27.840 27.740 0.396 0.000 2.493 51 C HN 0.912 nan 8.230 nan 0.000 0.575 52 M N 4.439 123.850 119.600 -0.313 0.000 2.562 52 M HA -0.025 4.455 4.480 -0.000 0.000 0.257 52 M C 1.920 177.984 176.300 -0.393 0.000 1.099 52 M CA 0.950 56.080 55.300 -0.283 0.000 1.099 52 M CB -1.222 31.147 32.600 -0.386 0.000 1.427 52 M HN 0.841 nan 8.290 nan 0.000 0.489 53 N N -0.182 118.176 118.700 -0.570 0.000 2.405 53 N HA -0.057 4.683 4.740 -0.000 0.000 0.175 53 N C 1.388 176.808 175.510 -0.149 0.000 1.051 53 N CA 1.184 53.931 53.050 -0.506 0.000 0.899 53 N CB 0.723 38.796 38.487 -0.691 0.000 1.000 53 N HN 0.514 nan 8.380 nan 0.000 0.451 54 C N -3.222 116.081 119.300 0.006 0.000 4.154 54 C HA 0.404 4.864 4.460 -0.000 0.000 0.359 54 C C 0.237 175.316 174.990 0.148 0.000 1.702 54 C CA -0.421 58.631 59.018 0.057 0.000 1.900 54 C CB -1.078 26.708 27.740 0.077 0.000 3.051 54 C HN 0.356 nan 8.230 nan 0.000 0.670 55 Y N 1.724 121.987 120.300 -0.062 0.000 4.668 55 Y HA -0.189 4.360 4.550 -0.000 0.000 0.234 55 Y C 0.929 176.813 175.900 -0.027 0.000 1.056 55 Y CA 1.117 59.187 58.100 -0.049 0.000 2.025 55 Y CB -2.035 36.388 38.460 -0.061 0.000 1.613 55 Y HN 0.605 nan 8.280 nan 0.000 0.653 56 R N 0.236 120.779 120.500 0.071 0.000 2.652 56 R HA 0.317 4.657 4.340 -0.000 0.000 0.272 56 R C 0.280 176.613 176.300 0.054 0.000 1.162 56 R CA -0.592 55.523 56.100 0.024 0.000 1.199 56 R CB 0.229 30.514 30.300 -0.025 0.000 1.166 56 R HN 0.016 nan 8.270 nan 0.000 0.597 57 N N -0.393 118.341 118.700 0.058 0.000 2.426 57 N HA 0.256 4.996 4.740 -0.000 0.000 0.275 57 N C -0.260 175.335 175.510 0.142 0.000 1.019 57 N CA -0.047 53.062 53.050 0.098 0.000 0.941 57 N CB 1.801 40.320 38.487 0.053 0.000 1.123 57 N HN 0.681 nan 8.380 nan 0.000 0.486 58 G N 0.081 109.035 108.800 0.255 0.000 2.857 58 G HA2 0.534 4.494 3.960 -0.000 0.000 0.217 58 G HA3 0.534 4.494 3.960 -0.000 0.000 0.217 58 G C -0.805 174.078 174.900 -0.029 0.000 1.357 58 G CA -0.248 44.878 45.100 0.043 0.000 1.033 58 G HN 0.364 nan 8.290 nan 0.000 0.571 59 T N 0.325 114.700 114.554 -0.299 0.000 2.824 59 T HA 0.591 4.941 4.350 -0.000 0.000 0.282 59 T C -0.673 173.925 174.700 -0.169 0.000 0.993 59 T CA -0.146 61.858 62.100 -0.161 0.000 0.967 59 T CB 1.608 70.391 68.868 -0.142 0.000 0.960 59 T HN 0.376 nan 8.240 nan 0.000 0.441 60 T N 4.161 118.726 114.554 0.019 0.000 2.770 60 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 60 T C 0.062 174.773 174.700 0.019 0.000 0.988 60 T CA -0.756 61.387 62.100 0.071 0.000 0.957 60 T CB 0.760 69.722 68.868 0.157 0.000 0.930 60 T HN 0.336 nan 8.240 nan 0.000 0.443 61 R N 2.559 123.059 120.500 -0.000 0.000 2.407 61 R HA 0.557 4.897 4.340 -0.000 0.000 0.303 61 R C -0.683 175.621 176.300 0.006 0.000 0.981 61 R CA -0.714 55.382 56.100 -0.005 0.000 0.905 61 R CB 1.242 31.529 30.300 -0.022 0.000 1.099 61 R HN 0.478 nan 8.270 nan 0.000 0.459 62 L N 5.065 126.292 121.223 0.006 0.000 2.280 62 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 62 L C -0.582 176.289 176.870 0.002 0.000 1.023 62 L CA -0.538 54.306 54.840 0.007 0.000 0.819 62 L CB 1.046 43.111 42.059 0.009 0.000 1.212 62 L HN 0.402 nan 8.230 nan 0.000 0.420 63 L N 5.663 126.887 121.223 0.001 0.000 2.294 63 L HA 0.537 4.876 4.340 -0.000 0.000 0.283 63 L C -0.516 176.354 176.870 0.000 0.000 1.015 63 L CA -0.435 54.404 54.840 -0.002 0.000 0.831 63 L CB 1.316 43.372 42.059 -0.005 0.000 1.217 63 L HN 0.476 nan 8.230 nan 0.000 0.420 64 L N 2.956 124.179 121.223 0.000 0.000 2.317 64 L HA 0.623 4.962 4.340 -0.000 0.000 0.281 64 L C -0.139 176.731 176.870 -0.000 0.000 1.024 64 L CA -0.328 54.513 54.840 0.002 0.000 0.810 64 L CB 1.979 44.041 42.059 0.004 0.000 1.240 64 L HN 0.505 nan 8.230 nan 0.000 0.427 65 T N 2.191 116.745 114.554 0.001 0.000 2.840 65 T HA 0.214 4.564 4.350 -0.000 0.000 0.287 65 T C -0.364 174.333 174.700 -0.004 0.000 0.991 65 T CA -0.647 61.452 62.100 -0.003 0.000 0.964 65 T CB 1.800 70.666 68.868 -0.002 0.000 0.954 65 T HN 0.426 nan 8.240 nan 0.000 0.438 66 K N 4.378 124.770 120.400 -0.013 0.000 2.322 66 K HA 0.483 4.803 4.320 -0.000 0.000 0.283 66 K C -0.127 176.459 176.600 -0.023 0.000 1.042 66 K CA -0.405 55.868 56.287 -0.023 0.000 0.958 66 K CB 0.316 32.789 32.500 -0.044 0.000 0.984 66 K HN 0.693 nan 8.250 nan 0.000 0.473 67 I N 1.214 121.775 120.570 -0.014 0.000 2.846 67 I HA 0.563 4.732 4.170 -0.000 0.000 0.307 67 I C -2.633 173.474 176.117 -0.016 0.000 1.053 67 I CA -3.270 58.028 61.300 -0.003 0.000 1.050 67 I CB 1.905 39.921 38.000 0.027 0.000 1.239 67 I HN 0.437 nan 8.210 nan 0.000 0.439 68 P HA 0.205 nan 4.420 nan 0.000 0.267 68 P C -1.107 176.253 177.300 0.101 0.000 1.200 68 P CA 0.467 63.528 63.100 -0.064 0.000 0.772 68 P CB -0.066 31.660 31.700 0.044 0.000 0.855 69 F N 1.149 121.060 119.950 -0.065 0.000 2.975 69 F HA -0.167 4.360 4.527 -0.000 0.000 0.319 69 F C 0.188 176.106 175.800 0.197 0.000 0.976 69 F CA 0.137 58.180 58.000 0.072 0.000 1.072 69 F CB -2.728 36.340 39.000 0.113 0.000 1.165 69 F HN 0.244 nan 8.300 nan 0.000 0.758 70 F N -1.449 118.551 119.950 0.083 0.000 3.039 70 F HA -0.295 4.232 4.527 -0.000 0.000 0.287 70 F C 0.811 176.652 175.800 0.068 0.000 0.956 70 F CA 1.070 59.110 58.000 0.067 0.000 0.971 70 F CB -1.021 38.027 39.000 0.080 0.000 0.943 70 F HN 0.355 nan 8.300 nan 0.000 0.766 71 R N -0.549 120.040 120.500 0.149 0.000 2.837 71 R HA 0.773 5.113 4.340 -0.000 0.000 0.271 71 R C -0.783 175.555 176.300 0.062 0.000 0.993 71 R CA -1.160 55.008 56.100 0.114 0.000 0.931 71 R CB 2.407 32.774 30.300 0.111 0.000 1.206 71 R HN 0.101 nan 8.270 nan 0.000 0.474 72 E N 1.133 121.365 120.200 0.053 0.000 2.331 72 E HA 0.370 4.720 4.350 -0.000 0.000 0.275 72 E C -1.350 175.266 176.600 0.027 0.000 0.895 72 E CA -0.610 55.810 56.400 0.032 0.000 0.753 72 E CB 1.377 31.096 29.700 0.033 0.000 1.216 72 E HN 0.284 nan 8.360 nan 0.000 0.434 73 I N 4.718 125.299 120.570 0.018 0.000 2.359 73 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 73 I C -0.130 175.994 176.117 0.011 0.000 0.987 73 I CA -0.565 60.743 61.300 0.014 0.000 1.225 73 I CB 0.893 38.900 38.000 0.011 0.000 1.366 73 I HN 0.579 nan 8.210 nan 0.000 0.466 74 I N 6.504 127.080 120.570 0.010 0.000 2.355 74 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 74 I C -0.283 175.838 176.117 0.006 0.000 0.999 74 I CA -0.772 60.533 61.300 0.008 0.000 1.163 74 I CB 1.773 39.777 38.000 0.008 0.000 1.316 74 I HN 0.114 nan 8.210 nan 0.000 0.454 75 V N 5.256 125.173 119.914 0.005 0.000 2.364 75 V HA 0.240 4.360 4.120 -0.000 0.000 0.272 75 V C 0.262 176.360 176.094 0.007 0.000 1.036 75 V CA -0.269 62.033 62.300 0.003 0.000 0.880 75 V CB 1.235 33.057 31.823 -0.002 0.000 0.991 75 V HN 0.732 nan 8.190 nan 0.000 0.460 76 S N 3.560 119.268 115.700 0.013 0.000 2.423 76 S HA 0.289 4.759 4.470 -0.000 0.000 0.317 76 S C 0.200 174.821 174.600 0.034 0.000 1.065 76 S CA -0.260 57.957 58.200 0.028 0.000 1.111 76 S CB 1.139 64.360 63.200 0.036 0.000 0.968 76 S HN 0.744 nan 8.310 nan 0.000 0.474 77 S N 4.039 119.756 115.700 0.029 0.000 2.423 77 S HA 0.499 4.969 4.470 -0.000 0.000 0.317 77 S C -0.594 174.031 174.600 0.042 0.000 1.065 77 S CA -0.688 57.520 58.200 0.013 0.000 1.111 77 S CB -0.192 62.996 63.200 -0.020 0.000 0.968 77 S HN 0.545 nan 8.310 nan 0.000 0.474 78 F N 5.257 125.159 119.950 -0.080 0.000 2.385 78 F HA 0.670 5.197 4.527 -0.000 0.000 0.336 78 F C 0.116 175.864 175.800 -0.087 0.000 1.100 78 F CA -0.104 57.861 58.000 -0.060 0.000 1.116 78 F CB 1.248 40.230 39.000 -0.029 0.000 1.166 78 F HN 0.574 nan 8.300 nan 0.000 0.511 79 S N 4.845 119.929 115.700 -1.027 0.000 2.541 79 S HA 0.522 4.992 4.470 -0.000 0.000 0.271 79 S C -1.490 172.581 174.600 -0.882 0.000 1.133 79 S CA -0.944 56.813 58.200 -0.739 0.000 0.876 79 S CB 1.036 64.037 63.200 -0.332 0.000 1.105 79 S HN 0.946 nan 8.310 nan 0.000 0.470 80 C N 3.274 122.378 119.300 -0.327 0.000 2.316 80 C HA 0.579 5.038 4.460 -0.000 0.000 0.324 80 C C 1.333 176.341 174.990 0.031 0.000 1.226 80 C CA -0.442 58.544 59.018 -0.052 0.000 1.450 80 C CB 0.013 27.929 27.740 0.292 0.000 2.123 80 C HN 1.011 nan 8.230 nan 0.000 0.454 81 E N 1.926 122.132 120.200 0.009 0.000 2.204 81 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 81 E C 1.615 178.256 176.600 0.069 0.000 0.990 81 E CA 1.230 57.644 56.400 0.024 0.000 0.821 81 E CB -0.248 29.456 29.700 0.007 0.000 0.750 81 E HN 0.862 nan 8.360 nan 0.000 0.477 82 H N 0.365 119.463 119.070 0.046 0.000 2.317 82 H HA -0.043 4.512 4.556 -0.000 0.000 0.304 82 H C 2.072 177.442 175.328 0.071 0.000 1.067 82 H CA 1.983 58.065 56.048 0.056 0.000 1.352 82 H CB 0.148 29.948 29.762 0.063 0.000 1.398 82 H HN 0.347 nan 8.280 nan 0.000 0.510 83 C N -1.016 118.451 119.300 0.278 0.000 2.926 83 C HA 0.518 4.978 4.460 -0.000 0.000 0.272 83 C C 1.812 176.920 174.990 0.197 0.000 1.249 83 C CA 0.549 59.703 59.018 0.226 0.000 1.691 83 C CB -0.029 27.855 27.740 0.238 0.000 1.983 83 C HN 0.752 nan 8.230 nan 0.000 0.615 84 G N -0.625 108.284 108.800 0.180 0.000 2.179 84 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 84 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 84 G C -0.116 174.909 174.900 0.208 0.000 0.977 84 G CA 0.322 45.507 45.100 0.142 0.000 0.641 84 G HN 0.788 nan 8.290 nan 0.000 0.533 85 W N 3.029 124.395 121.300 0.111 0.000 2.137 85 W HA 0.532 5.192 4.660 -0.000 0.000 0.344 85 W C 0.416 177.043 176.519 0.179 0.000 1.286 85 W CA 0.641 58.077 57.345 0.151 0.000 1.240 85 W CB 0.477 30.058 29.460 0.202 0.000 1.141 85 W HN 0.484 nan 8.180 nan 0.000 0.579 86 N N 3.494 121.832 118.700 -0.604 0.000 2.405 86 N HA 0.372 5.112 4.740 -0.000 0.000 0.274 86 N C -2.115 172.858 175.510 -0.895 0.000 1.170 86 N CA -0.823 51.921 53.050 -0.510 0.000 0.848 86 N CB 1.901 40.232 38.487 -0.259 0.000 1.629 86 N HN 0.505 nan 8.380 nan 0.000 0.481 87 N N -0.754 117.627 118.700 -0.531 0.000 2.598 87 N HA 0.541 5.281 4.740 -0.000 0.000 0.263 87 N C -2.121 173.296 175.510 -0.154 0.000 1.254 87 N CA -0.117 52.663 53.050 -0.450 0.000 0.863 87 N CB 2.246 40.368 38.487 -0.608 0.000 1.586 87 N HN 0.555 nan 8.380 nan 0.000 0.491 88 T N 1.172 115.665 114.554 -0.101 0.000 2.916 88 T HA 0.459 4.809 4.350 -0.000 0.000 0.298 88 T C -1.499 173.189 174.700 -0.021 0.000 1.031 88 T CA -0.712 61.364 62.100 -0.040 0.000 0.993 88 T CB 1.422 70.265 68.868 -0.042 0.000 1.045 88 T HN 0.296 nan 8.240 nan 0.000 0.454 89 E N 2.309 122.508 120.200 -0.001 0.000 2.199 89 E HA 0.514 4.863 4.350 -0.000 0.000 0.269 89 E C -0.688 175.914 176.600 0.004 0.000 0.899 89 E CA -0.641 55.761 56.400 0.004 0.000 0.772 89 E CB 2.611 32.317 29.700 0.011 0.000 1.155 89 E HN 0.531 nan 8.360 nan 0.000 0.408 90 I N 2.329 122.900 120.570 0.003 0.000 2.362 90 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 90 I C -0.062 176.058 176.117 0.006 0.000 0.994 90 I CA -0.461 60.842 61.300 0.003 0.000 1.158 90 I CB 1.255 39.256 38.000 0.001 0.000 1.315 90 I HN 0.166 nan 8.210 nan 0.000 0.451 91 Q N 4.268 124.072 119.800 0.007 0.000 2.365 91 Q HA 0.535 4.875 4.340 -0.000 0.000 0.269 91 Q C -0.935 175.071 176.000 0.011 0.000 1.061 91 Q CA -0.858 54.950 55.803 0.008 0.000 0.816 91 Q CB 2.793 31.535 28.738 0.006 0.000 1.325 91 Q HN 0.745 nan 8.270 nan 0.000 0.446 92 S N 0.167 115.875 115.700 0.014 0.000 2.472 92 S HA 0.874 5.344 4.470 -0.000 0.000 0.303 92 S C -0.767 173.847 174.600 0.023 0.000 1.099 92 S CA -0.833 57.379 58.200 0.020 0.000 1.077 92 S CB 1.766 64.979 63.200 0.023 0.000 1.031 92 S HN 0.642 nan 8.310 nan 0.000 0.487 93 A N 2.151 124.990 122.820 0.031 0.000 2.374 93 A HA 0.888 5.207 4.320 -0.000 0.000 0.317 93 A C 0.296 177.913 177.584 0.056 0.000 1.094 93 A CA -0.640 51.419 52.037 0.035 0.000 0.765 93 A CB 1.099 20.117 19.000 0.030 0.000 1.268 93 A HN 1.221 nan 8.150 nan 0.000 0.438 94 G N 0.157 108.993 108.800 0.059 0.000 2.420 94 G HA2 0.422 4.382 3.960 -0.000 0.000 0.284 94 G HA3 0.422 4.382 3.960 -0.000 0.000 0.284 94 G C 0.514 175.473 174.900 0.097 0.000 1.177 94 G CA -0.512 44.641 45.100 0.088 0.000 0.841 94 G HN 0.660 nan 8.290 nan 0.000 0.527 95 R N 0.481 121.073 120.500 0.153 0.000 2.148 95 R HA 0.065 4.405 4.340 -0.000 0.000 0.227 95 R C 0.430 176.797 176.300 0.112 0.000 1.103 95 R CA 0.764 56.963 56.100 0.165 0.000 0.983 95 R CB -0.183 30.303 30.300 0.310 0.000 0.874 95 R HN 0.518 nan 8.270 nan 0.000 0.451 96 I N 1.440 122.050 120.570 0.066 0.000 2.498 96 I HA 0.132 4.302 4.170 -0.000 0.000 0.290 96 I C -0.038 176.077 176.117 -0.003 0.000 1.032 96 I CA -0.854 60.446 61.300 0.001 0.000 1.073 96 I CB 2.155 40.094 38.000 -0.102 0.000 1.251 96 I HN -0.190 nan 8.210 nan 0.000 0.426 97 Q N 3.488 123.286 119.800 -0.004 0.000 2.443 97 Q HA 0.099 4.439 4.340 -0.000 0.000 0.232 97 Q C 0.338 176.316 176.000 -0.036 0.000 1.026 97 Q CA -0.212 55.586 55.803 -0.009 0.000 0.924 97 Q CB 0.832 29.576 28.738 0.009 0.000 1.256 97 Q HN 0.505 nan 8.270 nan 0.000 0.519 98 D N 0.367 120.742 120.400 -0.042 0.000 2.182 98 D HA -0.128 4.511 4.640 -0.000 0.000 0.201 98 D C 0.040 176.301 176.300 -0.064 0.000 0.986 98 D CA 1.488 55.457 54.000 -0.052 0.000 0.847 98 D CB 0.435 41.200 40.800 -0.059 0.000 0.942 98 D HN 0.363 nan 8.370 nan 0.000 0.467 99 Q N -0.908 118.846 119.800 -0.077 0.000 2.423 99 Q HA 0.554 4.894 4.340 -0.000 0.000 0.278 99 Q C 0.013 175.884 176.000 -0.216 0.000 1.097 99 Q CA -0.751 54.979 55.803 -0.122 0.000 0.809 99 Q CB 2.547 31.246 28.738 -0.065 0.000 1.391 99 Q HN 0.055 nan 8.270 nan 0.000 0.428 100 G N 0.237 108.707 108.800 -0.551 0.000 2.636 100 G HA2 0.363 4.323 3.960 -0.000 0.000 0.246 100 G HA3 0.363 4.323 3.960 -0.000 0.000 0.246 100 G C -0.907 173.528 174.900 -0.775 0.000 1.216 100 G CA -0.135 44.426 45.100 -0.899 0.000 0.854 100 G HN 0.299 nan 8.290 nan 0.000 0.572 101 V N 0.668 120.313 119.914 -0.447 0.000 2.876 101 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 101 V C -0.542 175.441 176.094 -0.186 0.000 1.085 101 V CA -1.190 60.879 62.300 -0.386 0.000 0.945 101 V CB 2.151 33.754 31.823 -0.368 0.000 1.017 101 V HN 0.898 nan 8.190 nan 0.000 0.428 102 R N 4.179 124.470 120.500 -0.348 0.000 2.515 102 R HA 0.483 4.823 4.340 -0.000 0.000 0.291 102 R C -2.273 173.806 176.300 -0.367 0.000 1.046 102 R CA -0.490 55.511 56.100 -0.165 0.000 0.914 102 R CB 1.644 31.942 30.300 -0.003 0.000 1.191 102 R HN 0.742 nan 8.270 nan 0.000 0.435 103 Y N 1.927 122.182 120.300 -0.075 0.000 2.335 103 Y HA 0.319 4.868 4.550 -0.000 0.000 0.339 103 Y C 0.085 175.948 175.900 -0.061 0.000 0.987 103 Y CA -0.456 57.590 58.100 -0.090 0.000 1.140 103 Y CB 2.496 40.894 38.460 -0.104 0.000 1.173 103 Y HN 0.371 nan 8.280 nan 0.000 0.486 104 T N 5.576 120.169 114.554 0.064 0.000 2.977 104 T HA 0.314 4.664 4.350 -0.000 0.000 0.346 104 T C -1.083 173.628 174.700 0.018 0.000 1.140 104 T CA -0.470 61.649 62.100 0.033 0.000 1.040 104 T CB 0.112 68.983 68.868 0.005 0.000 1.046 104 T HN 0.325 nan 8.240 nan 0.000 0.494 105 L N 3.940 125.167 121.223 0.006 0.000 2.282 105 L HA 0.545 4.885 4.340 -0.000 0.000 0.288 105 L C 0.019 176.833 176.870 -0.093 0.000 1.033 105 L CA 0.055 54.871 54.840 -0.041 0.000 0.807 105 L CB 1.232 43.254 42.059 -0.062 0.000 1.209 105 L HN 0.423 nan 8.230 nan 0.000 0.423 106 T N 4.948 119.442 114.554 -0.100 0.000 2.727 106 T HA 0.379 4.729 4.350 -0.000 0.000 0.298 106 T C -0.162 174.403 174.700 -0.225 0.000 0.942 106 T CA -0.304 61.706 62.100 -0.150 0.000 0.997 106 T CB 0.569 69.385 68.868 -0.087 0.000 0.917 106 T HN 0.361 nan 8.240 nan 0.000 0.487 107 V N 5.672 125.321 119.914 -0.441 0.000 2.406 107 V HA 0.364 4.484 4.120 -0.000 0.000 0.272 107 V C 1.032 176.914 176.094 -0.354 0.000 1.043 107 V CA -0.250 61.743 62.300 -0.511 0.000 0.915 107 V CB 1.163 32.361 31.823 -1.041 0.000 0.988 107 V HN 0.843 nan 8.190 nan 0.000 0.466 108 R N 2.019 122.415 120.500 -0.174 0.000 2.470 108 R HA 0.214 4.554 4.340 -0.000 0.000 0.210 108 R C 0.591 176.869 176.300 -0.037 0.000 0.873 108 R CA 0.421 56.471 56.100 -0.083 0.000 1.015 108 R CB 0.980 31.248 30.300 -0.054 0.000 1.348 108 R HN 0.759 nan 8.270 nan 0.000 0.650 109 S N -0.919 114.760 115.700 -0.035 0.000 2.704 109 S HA 0.185 4.655 4.470 -0.000 0.000 0.296 109 S C 0.460 175.057 174.600 -0.005 0.000 1.138 109 S CA -0.781 57.415 58.200 -0.007 0.000 0.875 109 S CB 2.314 65.518 63.200 0.006 0.000 1.151 109 S HN -0.093 nan 8.310 nan 0.000 0.500 110 Q N 0.743 120.546 119.800 0.004 0.000 2.124 110 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 110 Q C 1.853 177.847 176.000 -0.010 0.000 0.977 110 Q CA 2.309 58.114 55.803 0.004 0.000 0.850 110 Q CB -0.552 28.189 28.738 0.005 0.000 0.901 110 Q HN 0.895 nan 8.270 nan 0.000 0.429 111 E N -0.351 119.840 120.200 -0.014 0.000 2.070 111 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 111 E C 1.113 177.677 176.600 -0.059 0.000 1.004 111 E CA 1.695 58.073 56.400 -0.037 0.000 0.805 111 E CB -0.082 29.602 29.700 -0.027 0.000 0.744 111 E HN 0.450 nan 8.360 nan 0.000 0.451 112 D N -0.217 120.153 120.400 -0.050 0.000 2.144 112 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 112 D C 1.891 178.155 176.300 -0.059 0.000 0.978 112 D CA 0.844 54.801 54.000 -0.071 0.000 0.833 112 D CB -0.104 40.641 40.800 -0.092 0.000 0.961 112 D HN 0.306 nan 8.370 nan 0.000 0.470 113 M N 0.562 120.146 119.600 -0.027 0.000 2.229 113 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 113 M C 1.125 177.422 176.300 -0.005 0.000 1.063 113 M CA 0.851 56.156 55.300 0.009 0.000 1.114 113 M CB -0.549 32.073 32.600 0.036 0.000 1.387 113 M HN -0.059 nan 8.290 nan 0.000 0.420 114 N N 0.444 119.131 118.700 -0.022 0.000 2.412 114 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 114 N C 0.039 175.527 175.510 -0.038 0.000 1.101 114 N CA 0.170 53.206 53.050 -0.024 0.000 0.881 114 N CB -0.021 38.451 38.487 -0.025 0.000 0.969 114 N HN 0.307 nan 8.380 nan 0.000 0.459 115 R N 1.736 122.201 120.500 -0.058 0.000 2.502 115 R HA 0.023 4.363 4.340 -0.000 0.000 0.292 115 R C 0.164 176.426 176.300 -0.063 0.000 0.998 115 R CA 0.305 56.357 56.100 -0.080 0.000 1.056 115 R CB 0.434 30.663 30.300 -0.118 0.000 0.939 115 R HN 0.235 nan 8.270 nan 0.000 0.411 116 E N 1.628 121.803 120.200 -0.042 0.000 2.392 116 E HA 0.090 4.440 4.350 -0.000 0.000 0.264 116 E C -0.612 175.959 176.600 -0.049 0.000 1.024 116 E CA 0.082 56.476 56.400 -0.009 0.000 0.903 116 E CB 1.145 30.876 29.700 0.052 0.000 0.963 116 E HN 0.168 nan 8.360 nan 0.000 0.432 117 V N 3.231 123.127 119.914 -0.030 0.000 2.577 117 V HA 0.186 4.306 4.120 -0.000 0.000 0.303 117 V C -0.462 175.634 176.094 0.005 0.000 1.042 117 V CA -0.820 61.437 62.300 -0.071 0.000 0.872 117 V CB 2.071 33.844 31.823 -0.083 0.000 0.998 117 V HN 0.374 nan 8.190 nan 0.000 0.423 118 V N 4.739 124.678 119.914 0.041 0.000 2.347 118 V HA 0.484 4.604 4.120 -0.000 0.000 0.280 118 V C -0.073 176.039 176.094 0.029 0.000 1.021 118 V CA -0.704 61.634 62.300 0.064 0.000 0.847 118 V CB 1.438 33.333 31.823 0.120 0.000 0.990 118 V HN 0.834 nan 8.190 nan 0.000 0.444 119 K N 3.455 123.864 120.400 0.016 0.000 2.425 119 K HA 0.494 4.814 4.320 -0.000 0.000 0.259 119 K C -0.002 176.601 176.600 0.006 0.000 0.978 119 K CA -0.342 55.948 56.287 0.004 0.000 0.883 119 K CB 1.145 33.641 32.500 -0.008 0.000 1.110 119 K HN 0.737 nan 8.250 nan 0.000 0.436 120 T N 2.405 116.964 114.554 0.008 0.000 2.856 120 T HA -0.066 4.284 4.350 -0.000 0.000 0.306 120 T C 1.092 175.754 174.700 -0.062 0.000 1.062 120 T CA -0.285 61.813 62.100 -0.003 0.000 1.083 120 T CB 0.657 69.533 68.868 0.014 0.000 0.984 120 T HN 0.749 nan 8.240 nan 0.000 0.542 121 D N 1.162 121.524 120.400 -0.063 0.000 2.221 121 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 121 D C 1.872 177.840 176.300 -0.554 0.000 0.982 121 D CA 1.514 55.420 54.000 -0.156 0.000 0.857 121 D CB -0.592 40.227 40.800 0.030 0.000 0.934 121 D HN 0.507 nan 8.370 nan 0.000 0.475 122 S N -0.644 114.762 115.700 -0.490 0.000 2.561 122 S HA 0.322 4.792 4.470 -0.000 0.000 0.225 122 S C 1.130 175.505 174.600 -0.375 0.000 0.977 122 S CA -0.092 57.703 58.200 -0.677 0.000 0.926 122 S CB -0.364 62.719 63.200 -0.196 0.000 0.769 122 S HN 0.520 nan 8.310 nan 0.000 0.533 123 A N 1.753 124.435 122.820 -0.230 0.000 2.401 123 A HA 0.555 4.875 4.320 -0.000 0.000 0.259 123 A C 0.332 177.842 177.584 -0.123 0.000 1.103 123 A CA -0.293 51.680 52.037 -0.108 0.000 0.789 123 A CB 0.145 19.122 19.000 -0.038 0.000 1.035 123 A HN 0.303 nan 8.150 nan 0.000 0.491 124 T N 2.298 116.811 114.554 -0.068 0.000 2.837 124 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 124 T C 0.056 174.730 174.700 -0.043 0.000 0.984 124 T CA 0.023 62.082 62.100 -0.067 0.000 1.049 124 T CB 1.014 69.852 68.868 -0.051 0.000 0.947 124 T HN 0.648 nan 8.240 nan 0.000 0.472 125 T N 4.394 118.907 114.554 -0.068 0.000 2.829 125 T HA 0.607 4.957 4.350 -0.000 0.000 0.280 125 T C -0.137 174.515 174.700 -0.081 0.000 0.999 125 T CA -0.893 61.183 62.100 -0.040 0.000 0.983 125 T CB 1.101 69.959 68.868 -0.017 0.000 0.968 125 T HN 0.411 nan 8.240 nan 0.000 0.446 126 R N 1.802 122.298 120.500 -0.007 0.000 2.686 126 R HA 0.599 4.939 4.340 -0.000 0.000 0.283 126 R C -1.005 175.379 176.300 0.140 0.000 0.978 126 R CA -0.816 55.291 56.100 0.012 0.000 0.897 126 R CB 2.132 32.435 30.300 0.005 0.000 1.192 126 R HN 0.540 nan 8.270 nan 0.000 0.457 127 I N 3.512 124.229 120.570 0.245 0.000 2.359 127 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 127 I C -1.872 174.377 176.117 0.220 0.000 1.018 127 I CA -2.207 59.257 61.300 0.274 0.000 1.173 127 I CB 1.909 40.095 38.000 0.311 0.000 1.326 127 I HN 0.299 nan 8.210 nan 0.000 0.462 128 P HA -0.047 nan 4.420 nan 0.000 0.222 128 P C 0.987 178.359 177.300 0.119 0.000 1.153 128 P CA 0.938 64.109 63.100 0.119 0.000 0.798 128 P CB 0.356 32.108 31.700 0.088 0.000 0.796 129 E N -0.730 119.549 120.200 0.132 0.000 2.268 129 E HA -0.050 4.300 4.350 -0.000 0.000 0.195 129 E C 1.379 178.040 176.600 0.103 0.000 0.995 129 E CA 0.853 57.318 56.400 0.108 0.000 0.836 129 E CB -0.582 29.189 29.700 0.117 0.000 0.763 129 E HN 0.269 nan 8.360 nan 0.000 0.491 130 L N -0.007 121.302 121.223 0.143 0.000 2.766 130 L HA 0.146 4.486 4.340 -0.000 0.000 0.242 130 L C -0.289 176.755 176.870 0.290 0.000 1.136 130 L CA -0.212 54.754 54.840 0.210 0.000 0.933 130 L CB 0.247 42.426 42.059 0.200 0.000 1.241 130 L HN -0.035 nan 8.230 nan 0.000 0.522 131 D N 0.644 121.164 120.400 0.200 0.000 2.708 131 D HA -0.250 4.390 4.640 -0.000 0.000 0.236 131 D C -0.406 176.000 176.300 0.177 0.000 1.146 131 D CA 0.976 55.062 54.000 0.143 0.000 0.662 131 D CB -1.027 39.824 40.800 0.085 0.000 1.059 131 D HN 0.143 nan 8.370 nan 0.000 0.428 132 F N 1.145 121.144 119.950 0.081 0.000 2.421 132 F HA 0.532 5.059 4.527 -0.000 0.000 0.337 132 F C 0.048 175.874 175.800 0.043 0.000 1.105 132 F CA -0.915 57.132 58.000 0.077 0.000 1.049 132 F CB 1.355 40.524 39.000 0.281 0.000 1.139 132 F HN -0.086 nan 8.300 nan 0.000 0.479 133 E N 6.239 126.011 120.200 -0.712 0.000 2.290 133 E HA 0.437 4.787 4.350 -0.000 0.000 0.274 133 E C -1.698 174.432 176.600 -0.782 0.000 0.889 133 E CA -0.656 55.372 56.400 -0.620 0.000 0.760 133 E CB 1.525 31.061 29.700 -0.274 0.000 1.206 133 E HN 0.695 nan 8.360 nan 0.000 0.419 134 I N 6.391 126.616 120.570 -0.574 0.000 2.337 134 I HA 0.311 4.481 4.170 -0.000 0.000 0.285 134 I C -2.106 173.903 176.117 -0.180 0.000 1.041 134 I CA -2.155 58.955 61.300 -0.317 0.000 1.199 134 I CB 0.976 38.859 38.000 -0.194 0.000 1.370 134 I HN 0.307 nan 8.210 nan 0.000 0.470 135 P HA 0.101 nan 4.420 nan 0.000 0.272 135 P C -0.169 177.086 177.300 -0.076 0.000 1.240 135 P CA -0.353 62.698 63.100 -0.083 0.000 0.791 135 P CB 0.652 32.327 31.700 -0.043 0.000 0.978 136 A N 1.230 123.998 122.820 -0.087 0.000 2.520 136 A HA 0.257 4.577 4.320 -0.000 0.000 0.235 136 A C 0.146 177.668 177.584 -0.103 0.000 1.065 136 A CA -0.063 51.827 52.037 -0.245 0.000 0.764 136 A CB -1.335 17.480 19.000 -0.308 0.000 1.002 136 A HN 0.555 nan 8.150 nan 0.000 0.502 137 F N 0.708 120.665 119.950 0.012 0.000 3.034 137 F HA -0.245 4.282 4.527 -0.000 0.000 0.286 137 F C 1.845 177.649 175.800 0.008 0.000 0.804 137 F CA 1.102 59.109 58.000 0.013 0.000 1.161 137 F CB -1.998 37.011 39.000 0.015 0.000 1.317 137 F HN 0.590 nan 8.300 nan 0.000 0.453 138 S N -1.188 114.558 115.700 0.077 0.000 2.404 138 S HA 0.084 4.554 4.470 -0.000 0.000 0.223 138 S C 0.830 175.460 174.600 0.049 0.000 1.040 138 S CA 0.925 59.158 58.200 0.055 0.000 0.957 138 S CB 0.246 63.454 63.200 0.013 0.000 0.826 138 S HN 0.541 nan 8.310 nan 0.000 0.491 139 Q N 1.015 120.832 119.800 0.028 0.000 2.345 139 Q HA 0.433 4.773 4.340 -0.000 0.000 0.268 139 Q C -0.874 175.147 176.000 0.034 0.000 1.054 139 Q CA -1.046 54.775 55.803 0.030 0.000 0.835 139 Q CB 1.466 30.215 28.738 0.019 0.000 1.339 139 Q HN 0.097 nan 8.270 nan 0.000 0.447 140 K N 0.537 120.964 120.400 0.044 0.000 2.180 140 K HA 0.224 4.544 4.320 -0.000 0.000 0.251 140 K C 0.459 177.077 176.600 0.031 0.000 1.014 140 K CA -0.208 56.109 56.287 0.049 0.000 0.913 140 K CB 0.192 32.721 32.500 0.049 0.000 1.008 140 K HN 0.839 nan 8.250 nan 0.000 0.490 141 G N -0.241 108.579 108.800 0.034 0.000 2.474 141 G HA2 0.342 4.301 3.960 -0.000 0.000 0.233 141 G HA3 0.342 4.301 3.960 -0.000 0.000 0.233 141 G C -0.664 174.252 174.900 0.026 0.000 1.278 141 G CA 0.044 45.159 45.100 0.026 0.000 0.861 141 G HN 0.580 nan 8.290 nan 0.000 0.567 142 A N 1.375 124.209 122.820 0.023 0.000 2.566 142 A HA 0.566 4.886 4.320 -0.000 0.000 0.297 142 A C -1.079 176.519 177.584 0.024 0.000 1.059 142 A CA -0.661 51.390 52.037 0.023 0.000 0.691 142 A CB 1.727 20.740 19.000 0.022 0.000 1.282 142 A HN 1.436 nan 8.150 nan 0.000 0.401 143 L N 2.041 123.279 121.223 0.025 0.000 2.264 143 L HA 0.821 5.161 4.340 -0.000 0.000 0.289 143 L C 0.233 177.116 176.870 0.022 0.000 1.044 143 L CA 0.756 55.613 54.840 0.027 0.000 0.807 143 L CB 1.271 43.347 42.059 0.028 0.000 1.192 143 L HN 1.001 nan 8.230 nan 0.000 0.425 144 T N 1.947 116.513 114.554 0.019 0.000 2.572 144 T HA 0.722 5.072 4.350 -0.000 0.000 0.274 144 T C -0.379 174.326 174.700 0.008 0.000 0.949 144 T CA 0.290 62.399 62.100 0.015 0.000 1.126 144 T CB 1.077 69.955 68.868 0.017 0.000 1.478 144 T HN 0.810 nan 8.240 nan 0.000 0.492 145 T N -1.059 113.499 114.554 0.006 0.000 2.910 145 T HA 0.583 4.933 4.350 -0.000 0.000 0.287 145 T C 1.303 176.005 174.700 0.004 0.000 1.050 145 T CA -0.194 61.905 62.100 -0.003 0.000 1.011 145 T CB 0.908 69.775 68.868 -0.001 0.000 1.195 145 T HN 0.284 nan 8.240 nan 0.000 0.540 146 V N 0.658 120.572 119.914 -0.001 0.000 2.287 146 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 146 V C 2.787 178.919 176.094 0.063 0.000 1.053 146 V CA 2.476 64.794 62.300 0.030 0.000 1.027 146 V CB -0.934 30.901 31.823 0.020 0.000 0.646 146 V HN 1.055 nan 8.190 nan 0.000 0.447 147 E N 0.066 120.294 120.200 0.047 0.000 2.106 147 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 147 E C 2.294 178.910 176.600 0.027 0.000 0.984 147 E CA 1.133 57.560 56.400 0.044 0.000 0.806 147 E CB -0.441 29.277 29.700 0.030 0.000 0.750 147 E HN 0.572 nan 8.360 nan 0.000 0.458 148 G N 1.561 110.375 108.800 0.023 0.000 2.446 148 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 148 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 148 G C 1.572 176.490 174.900 0.030 0.000 1.168 148 G CA 0.812 45.924 45.100 0.020 0.000 0.771 148 G HN 0.219 nan 8.290 nan 0.000 0.551 149 L N -0.026 121.222 121.223 0.042 0.000 2.021 149 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 149 L C 2.925 179.839 176.870 0.073 0.000 1.074 149 L CA 1.302 56.182 54.840 0.066 0.000 0.760 149 L CB -0.376 41.732 42.059 0.081 0.000 0.889 149 L HN 0.265 nan 8.230 nan 0.000 0.433 150 I N -1.385 119.212 120.570 0.045 0.000 2.353 150 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 150 I C 2.574 178.666 176.117 -0.041 0.000 1.119 150 I CA 0.809 62.101 61.300 -0.014 0.000 1.417 150 I CB -0.188 37.779 38.000 -0.056 0.000 1.078 150 I HN 0.135 nan 8.210 nan 0.000 0.421 151 S N 0.479 116.167 115.700 -0.019 0.000 2.368 151 S HA -0.211 4.259 4.470 -0.000 0.000 0.225 151 S C 2.083 176.680 174.600 -0.004 0.000 1.030 151 S CA 1.366 59.553 58.200 -0.022 0.000 0.999 151 S CB -0.325 62.868 63.200 -0.011 0.000 0.844 151 S HN 0.376 nan 8.310 nan 0.000 0.459 152 R N 1.272 121.783 120.500 0.020 0.000 2.092 152 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 152 R C 2.282 178.615 176.300 0.056 0.000 1.119 152 R CA 1.258 57.380 56.100 0.037 0.000 0.970 152 R CB -0.449 29.879 30.300 0.048 0.000 0.864 152 R HN 0.352 nan 8.270 nan 0.000 0.440 153 A N 1.062 123.927 122.820 0.074 0.000 1.902 153 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 153 A C 2.142 179.748 177.584 0.037 0.000 1.181 153 A CA 1.400 53.508 52.037 0.118 0.000 0.623 153 A CB -0.484 18.615 19.000 0.165 0.000 0.818 153 A HN 0.369 nan 8.150 nan 0.000 0.443 154 I N -0.613 119.935 120.570 -0.037 0.000 2.179 154 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 154 I C 2.868 178.978 176.117 -0.012 0.000 1.088 154 I CA 1.620 62.885 61.300 -0.058 0.000 1.357 154 I CB -0.303 37.641 38.000 -0.094 0.000 1.051 154 I HN 0.432 nan 8.210 nan 0.000 0.409 155 S N 0.867 116.568 115.700 0.000 0.000 2.368 155 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 155 S C 2.164 176.780 174.600 0.027 0.000 1.030 155 S CA 1.647 59.853 58.200 0.011 0.000 0.999 155 S CB -0.750 62.457 63.200 0.012 0.000 0.844 155 S HN 0.553 nan 8.310 nan 0.000 0.459 156 G N 0.991 109.818 108.800 0.046 0.000 2.450 156 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.220 156 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.220 156 G C 1.391 176.330 174.900 0.064 0.000 1.130 156 G CA 0.985 46.121 45.100 0.061 0.000 0.760 156 G HN 0.540 nan 8.290 nan 0.000 0.557 157 L N -0.676 120.587 121.223 0.068 0.000 2.168 157 L HA 0.198 4.538 4.340 -0.000 0.000 0.203 157 L C 2.607 179.503 176.870 0.043 0.000 1.078 157 L CA 0.939 55.821 54.840 0.071 0.000 0.780 157 L CB -0.177 41.945 42.059 0.105 0.000 0.939 157 L HN 0.233 nan 8.230 nan 0.000 0.451 158 E N -0.380 119.835 120.200 0.026 0.000 2.158 158 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 158 E C 2.154 178.761 176.600 0.011 0.000 0.982 158 E CA 0.494 56.901 56.400 0.011 0.000 0.823 158 E CB 0.261 29.958 29.700 -0.005 0.000 0.766 158 E HN 0.332 nan 8.360 nan 0.000 0.468 159 Q N 0.485 120.294 119.800 0.014 0.000 2.226 159 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 159 Q C 0.717 176.724 176.000 0.012 0.000 0.975 159 Q CA 1.040 56.850 55.803 0.012 0.000 0.866 159 Q CB 0.145 28.891 28.738 0.014 0.000 0.915 159 Q HN 0.380 nan 8.270 nan 0.000 0.440 160 D N -0.547 119.863 120.400 0.016 0.000 2.395 160 D HA 0.013 4.652 4.640 -0.000 0.000 0.213 160 D C 1.403 177.711 176.300 0.013 0.000 1.110 160 D CA -0.063 53.945 54.000 0.014 0.000 0.835 160 D CB 0.491 41.301 40.800 0.017 0.000 0.965 160 D HN 0.107 nan 8.370 nan 0.000 0.505 161 Q N 0.326 120.134 119.800 0.013 0.000 2.170 161 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 161 Q C -0.707 175.298 176.000 0.008 0.000 0.976 161 Q CA 1.092 56.902 55.803 0.012 0.000 0.858 161 Q CB -1.137 27.608 28.738 0.011 0.000 0.907 161 Q HN 0.338 nan 8.270 nan 0.000 0.433 162 P HA -0.099 nan 4.420 nan 0.000 0.215 162 P C 1.324 178.627 177.300 0.005 0.000 1.153 162 P CA 1.512 64.615 63.100 0.004 0.000 0.853 162 P CB -0.093 31.609 31.700 0.003 0.000 0.788 163 T N -0.804 113.754 114.554 0.006 0.000 2.701 163 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 163 T C 1.830 176.534 174.700 0.007 0.000 1.040 163 T CA 1.141 63.245 62.100 0.006 0.000 1.147 163 T CB -0.496 68.376 68.868 0.007 0.000 0.865 163 T HN 0.121 nan 8.240 nan 0.000 0.426 164 R N 0.765 121.271 120.500 0.009 0.000 2.081 164 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 164 R C 2.699 179.004 176.300 0.008 0.000 1.131 164 R CA 1.161 57.266 56.100 0.009 0.000 0.960 164 R CB -0.208 30.100 30.300 0.013 0.000 0.856 164 R HN 0.338 nan 8.270 nan 0.000 0.436 165 R N 0.134 120.639 120.500 0.007 0.000 2.120 165 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 165 R C 2.250 178.553 176.300 0.005 0.000 1.123 165 R CA 1.260 57.363 56.100 0.006 0.000 0.975 165 R CB -0.215 30.088 30.300 0.005 0.000 0.866 165 R HN 0.206 nan 8.270 nan 0.000 0.446 166 A N 0.482 123.304 122.820 0.004 0.000 1.897 166 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 166 A C 2.169 179.755 177.584 0.003 0.000 1.181 166 A CA 1.607 53.646 52.037 0.003 0.000 0.620 166 A CB -0.170 18.832 19.000 0.003 0.000 0.821 166 A HN 0.248 nan 8.150 nan 0.000 0.443 167 V N -4.679 115.237 119.914 0.004 0.000 3.379 167 V HA 0.300 4.420 4.120 -0.000 0.000 0.249 167 V C 0.229 176.326 176.094 0.004 0.000 1.184 167 V CA 0.426 62.728 62.300 0.004 0.000 1.106 167 V CB 0.104 31.930 31.823 0.004 0.000 0.826 167 V HN 0.253 nan 8.190 nan 0.000 0.465 168 E N 1.347 121.550 120.200 0.005 0.000 3.651 168 E HA 0.371 4.721 4.350 -0.000 0.000 0.220 168 E C 1.187 177.790 176.600 0.006 0.000 1.222 168 E CA 0.440 56.843 56.400 0.005 0.000 1.114 168 E CB 0.958 30.662 29.700 0.006 0.000 1.278 168 E HN 0.426 nan 8.360 nan 0.000 0.412 169 G N 1.596 110.399 108.800 0.005 0.000 2.476 169 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 169 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 169 G C 1.426 176.330 174.900 0.007 0.000 1.164 169 G CA 1.244 46.347 45.100 0.006 0.000 0.768 169 G HN 0.460 nan 8.290 nan 0.000 0.560 170 A N 0.463 123.287 122.820 0.006 0.000 1.898 170 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 170 A C 2.429 180.018 177.584 0.008 0.000 1.181 170 A CA 1.242 53.283 52.037 0.007 0.000 0.620 170 A CB -0.303 18.700 19.000 0.005 0.000 0.819 170 A HN 0.387 nan 8.150 nan 0.000 0.442 171 I N -0.194 120.380 120.570 0.008 0.000 2.315 171 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 171 I C 2.916 179.041 176.117 0.014 0.000 1.117 171 I CA 0.972 62.277 61.300 0.009 0.000 1.404 171 I CB -0.291 37.713 38.000 0.006 0.000 1.071 171 I HN 0.352 nan 8.210 nan 0.000 0.419 172 A N 0.172 123.001 122.820 0.014 0.000 1.972 172 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 172 A C 2.271 179.867 177.584 0.020 0.000 1.169 172 A CA 1.764 53.811 52.037 0.017 0.000 0.635 172 A CB -0.558 18.449 19.000 0.013 0.000 0.810 172 A HN 0.458 nan 8.150 nan 0.000 0.446 173 E N -0.720 119.490 120.200 0.017 0.000 2.077 173 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 173 E C 2.235 178.851 176.600 0.026 0.000 0.989 173 E CA 1.110 57.520 56.400 0.017 0.000 0.800 173 E CB -0.004 29.703 29.700 0.012 0.000 0.746 173 E HN 0.526 nan 8.360 nan 0.000 0.452 174 R N -0.125 120.393 120.500 0.029 0.000 2.119 174 R HA 0.033 4.373 4.340 -0.000 0.000 0.222 174 R C 2.224 178.567 176.300 0.071 0.000 1.088 174 R CA 0.726 56.851 56.100 0.042 0.000 0.984 174 R CB -0.046 30.271 30.300 0.027 0.000 0.884 174 R HN 0.217 nan 8.270 nan 0.000 0.447 175 I N 0.639 121.246 120.570 0.062 0.000 2.179 175 I HA -0.299 3.870 4.170 -0.000 0.000 0.242 175 I C 1.517 177.692 176.117 0.096 0.000 1.088 175 I CA 1.316 62.672 61.300 0.092 0.000 1.357 175 I CB -0.304 37.734 38.000 0.063 0.000 1.051 175 I HN 0.140 nan 8.210 nan 0.000 0.409 176 D N 0.610 121.040 120.400 0.051 0.000 2.133 176 D HA -0.261 4.379 4.640 -0.000 0.000 0.195 176 D C 2.016 178.326 176.300 0.018 0.000 0.997 176 D CA 1.484 55.499 54.000 0.025 0.000 0.840 176 D CB -0.258 40.549 40.800 0.011 0.000 0.947 176 D HN 0.463 nan 8.370 nan 0.000 0.452 177 E N -0.490 119.733 120.200 0.038 0.000 2.051 177 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 177 E C 2.129 178.754 176.600 0.043 0.000 0.991 177 E CA 0.680 57.099 56.400 0.033 0.000 0.799 177 E CB -0.280 29.449 29.700 0.047 0.000 0.748 177 E HN 0.219 nan 8.360 nan 0.000 0.449 178 F N 1.405 121.327 119.950 -0.048 0.000 2.134 178 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 178 F C 2.040 177.772 175.800 -0.114 0.000 1.097 178 F CA 1.321 59.277 58.000 -0.073 0.000 1.264 178 F CB -0.183 38.783 39.000 -0.057 0.000 1.001 178 F HN 0.010 nan 8.300 nan 0.000 0.479 179 I N 0.079 120.573 120.570 -0.127 0.000 2.194 179 I HA -0.296 3.873 4.170 -0.000 0.000 0.246 179 I C 2.714 178.668 176.117 -0.272 0.000 1.093 179 I CA 1.534 62.704 61.300 -0.217 0.000 1.355 179 I CB -1.306 36.648 38.000 -0.076 0.000 1.046 179 I HN 0.299 nan 8.210 nan 0.000 0.413 180 G N 0.673 109.356 108.800 -0.194 0.000 2.422 180 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 180 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 180 G C 1.729 176.486 174.900 -0.238 0.000 1.146 180 G CA 0.503 45.499 45.100 -0.174 0.000 0.769 180 G HN 0.335 nan 8.290 nan 0.000 0.547 181 K N -0.203 120.002 120.400 -0.326 0.000 2.057 181 K HA 0.100 4.420 4.320 -0.000 0.000 0.207 181 K C 2.458 178.770 176.600 -0.480 0.000 1.049 181 K CA 0.632 56.696 56.287 -0.372 0.000 0.931 181 K CB -0.242 32.016 32.500 -0.405 0.000 0.714 181 K HN 0.261 nan 8.250 nan 0.000 0.440 182 L N 0.973 121.802 121.223 -0.658 0.000 2.056 182 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 182 L C 2.235 178.871 176.870 -0.389 0.000 1.078 182 L CA 1.347 55.825 54.840 -0.605 0.000 0.749 182 L CB -0.274 41.379 42.059 -0.677 0.000 0.901 182 L HN 0.130 nan 8.230 nan 0.000 0.433 183 K N -0.351 119.869 120.400 -0.301 0.000 2.147 183 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 183 K C 1.680 178.178 176.600 -0.171 0.000 1.049 183 K CA 1.099 57.267 56.287 -0.198 0.000 0.936 183 K CB -0.098 32.312 32.500 -0.151 0.000 0.722 183 K HN 0.241 nan 8.250 nan 0.000 0.446 184 D N 1.066 121.353 120.400 -0.189 0.000 2.218 184 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 184 D C 1.791 178.008 176.300 -0.138 0.000 0.976 184 D CA 0.841 54.755 54.000 -0.143 0.000 0.853 184 D CB 0.060 40.777 40.800 -0.139 0.000 0.939 184 D HN 0.166 nan 8.370 nan 0.000 0.481 185 L N 0.617 121.705 121.223 -0.225 0.000 2.127 185 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 185 L C 2.230 179.064 176.870 -0.061 0.000 1.089 185 L CA 1.082 55.774 54.840 -0.246 0.000 0.757 185 L CB -0.296 41.383 42.059 -0.634 0.000 0.899 185 L HN -0.036 nan 8.230 nan 0.000 0.434 186 K N -0.487 119.870 120.400 -0.073 0.000 2.365 186 K HA -0.111 4.209 4.320 -0.000 0.000 0.199 186 K C 1.888 178.490 176.600 0.004 0.000 1.045 186 K CA 0.564 56.843 56.287 -0.014 0.000 0.962 186 K CB 0.008 32.485 32.500 -0.038 0.000 0.759 186 K HN 0.314 nan 8.250 nan 0.000 0.469 187 Q N -0.079 119.716 119.800 -0.009 0.000 2.398 187 Q HA 0.133 4.473 4.340 -0.000 0.000 0.204 187 Q C 0.599 176.612 176.000 0.021 0.000 0.932 187 Q CA 0.255 56.058 55.803 -0.001 0.000 0.916 187 Q CB 0.055 28.783 28.738 -0.016 0.000 1.024 187 Q HN 0.316 nan 8.270 nan 0.000 0.504 188 M N -0.304 119.324 119.600 0.047 0.000 2.297 188 M HA -0.273 4.207 4.480 -0.000 0.000 0.200 188 M C 0.635 176.964 176.300 0.050 0.000 0.414 188 M CA 0.492 55.838 55.300 0.077 0.000 0.449 188 M CB -1.257 31.386 32.600 0.072 0.000 1.436 188 M HN 0.224 nan 8.290 nan 0.000 0.912 189 A N -1.152 121.692 122.820 0.039 0.000 1.975 189 A HA 0.248 4.568 4.320 -0.000 0.000 0.215 189 A C 1.041 178.645 177.584 0.034 0.000 1.170 189 A CA 1.298 53.351 52.037 0.026 0.000 0.656 189 A CB 0.333 19.341 19.000 0.014 0.000 0.821 189 A HN 0.493 nan 8.150 nan 0.000 0.449 190 S N -0.262 115.471 115.700 0.054 0.000 2.568 190 S HA 0.605 5.074 4.470 -0.000 0.000 0.293 190 S C -2.840 171.821 174.600 0.101 0.000 1.089 190 S CA -1.046 57.191 58.200 0.061 0.000 0.945 190 S CB 1.615 64.850 63.200 0.057 0.000 1.077 190 S HN 0.137 nan 8.310 nan 0.000 0.485 191 P HA 0.484 nan 4.420 nan 0.000 0.274 191 P C -1.019 176.368 177.300 0.144 0.000 1.237 191 P CA -0.361 62.764 63.100 0.041 0.000 0.793 191 P CB 0.258 31.946 31.700 -0.021 0.000 0.977 192 F N -2.629 117.324 119.950 0.004 0.000 2.650 192 F HA 0.748 5.275 4.527 -0.000 0.000 0.320 192 F C -0.898 174.913 175.800 0.018 0.000 1.091 192 F CA -0.923 57.084 58.000 0.012 0.000 0.962 192 F CB 0.802 39.807 39.000 0.008 0.000 1.363 192 F HN 0.034 nan 8.300 nan 0.000 0.482 193 T N 2.936 117.604 114.554 0.190 0.000 2.794 193 T HA 0.582 4.932 4.350 -0.000 0.000 0.280 193 T C -1.250 173.569 174.700 0.200 0.000 0.987 193 T CA -0.378 61.769 62.100 0.079 0.000 0.993 193 T CB 1.509 70.424 68.868 0.077 0.000 0.939 193 T HN 0.719 nan 8.240 nan 0.000 0.449 194 L N 4.414 125.697 121.223 0.099 0.000 2.305 194 L HA 0.686 5.026 4.340 -0.000 0.000 0.284 194 L C -1.102 175.823 176.870 0.091 0.000 1.013 194 L CA -0.528 54.403 54.840 0.153 0.000 0.819 194 L CB 1.253 43.401 42.059 0.148 0.000 1.227 194 L HN 0.468 nan 8.230 nan 0.000 0.417 195 V N 6.884 126.856 119.914 0.096 0.000 2.384 195 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 195 V C -0.078 176.060 176.094 0.074 0.000 1.020 195 V CA -0.371 61.973 62.300 0.074 0.000 0.850 195 V CB 1.544 33.398 31.823 0.052 0.000 0.987 195 V HN 0.596 nan 8.190 nan 0.000 0.436 196 I N 4.275 124.908 120.570 0.105 0.000 2.411 196 I HA 0.419 4.589 4.170 -0.000 0.000 0.284 196 I C -0.771 175.437 176.117 0.152 0.000 1.012 196 I CA -0.180 61.186 61.300 0.110 0.000 1.119 196 I CB 1.679 39.735 38.000 0.093 0.000 1.261 196 I HN 0.546 nan 8.210 nan 0.000 0.448 197 D N 6.157 126.613 120.400 0.094 0.000 2.425 197 D HA 0.219 4.859 4.640 -0.000 0.000 0.240 197 D C -1.478 174.890 176.300 0.114 0.000 1.080 197 D CA -0.204 53.863 54.000 0.111 0.000 0.836 197 D CB 1.954 42.791 40.800 0.062 0.000 1.125 197 D HN 0.378 nan 8.370 nan 0.000 0.525 198 D N 4.407 124.893 120.400 0.144 0.000 2.469 198 D HA 0.311 4.951 4.640 -0.000 0.000 0.251 198 D C -1.990 174.361 176.300 0.085 0.000 1.173 198 D CA -2.197 51.860 54.000 0.095 0.000 0.882 198 D CB 2.312 43.162 40.800 0.085 0.000 1.129 198 D HN 0.049 nan 8.370 nan 0.000 0.549 199 P HA -0.118 nan 4.420 nan 0.000 0.221 199 P C 1.209 178.495 177.300 -0.024 0.000 1.145 199 P CA 0.898 64.046 63.100 0.081 0.000 0.795 199 P CB 0.246 32.046 31.700 0.166 0.000 0.775 200 S N -1.623 114.081 115.700 0.007 0.000 2.461 200 S HA 0.116 4.586 4.470 -0.000 0.000 0.228 200 S C 1.857 176.456 174.600 -0.001 0.000 1.005 200 S CA 0.842 59.045 58.200 0.005 0.000 0.942 200 S CB -1.411 61.810 63.200 0.036 0.000 0.776 200 S HN 0.270 nan 8.310 nan 0.000 0.514 201 G N 1.452 110.250 108.800 -0.003 0.000 2.184 201 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 201 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 201 G C 0.544 175.511 174.900 0.111 0.000 0.975 201 G CA 0.524 45.644 45.100 0.033 0.000 0.642 201 G HN 0.648 nan 8.290 nan 0.000 0.536 202 N N 0.026 118.788 118.700 0.103 0.000 2.424 202 N HA 0.220 4.959 4.740 -0.000 0.000 0.178 202 N C 1.141 176.747 175.510 0.159 0.000 1.060 202 N CA 0.449 53.570 53.050 0.117 0.000 0.901 202 N CB 0.213 38.749 38.487 0.081 0.000 0.979 202 N HN 0.350 nan 8.380 nan 0.000 0.451 203 S N 0.475 116.284 115.700 0.182 0.000 2.584 203 S HA 0.220 4.690 4.470 -0.000 0.000 0.270 203 S C -0.597 174.171 174.600 0.280 0.000 1.346 203 S CA -0.017 58.293 58.200 0.183 0.000 1.018 203 S CB 0.553 63.844 63.200 0.151 0.000 0.899 203 S HN 0.217 nan 8.310 nan 0.000 0.542 204 F N 0.992 120.846 119.950 -0.160 0.000 2.615 204 F HA 0.547 5.073 4.527 -0.000 0.000 0.312 204 F C -1.584 173.885 175.800 -0.552 0.000 1.119 204 F CA -0.708 57.104 58.000 -0.314 0.000 0.979 204 F CB 1.091 40.046 39.000 -0.075 0.000 1.266 204 F HN 0.288 nan 8.300 nan 0.000 0.444 205 V N 4.998 123.891 119.914 -1.702 0.000 2.531 205 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 205 V C -0.191 175.127 176.094 -1.294 0.000 1.034 205 V CA -0.924 60.664 62.300 -1.186 0.000 0.865 205 V CB 1.563 32.868 31.823 -0.864 0.000 0.995 205 V HN 0.803 nan 8.190 nan 0.000 0.424 206 E N 3.468 123.206 120.200 -0.770 0.000 2.413 206 E HA 0.003 4.353 4.350 -0.000 0.000 0.263 206 E C -0.237 176.228 176.600 -0.225 0.000 1.015 206 E CA -0.171 56.019 56.400 -0.349 0.000 0.916 206 E CB 0.542 30.205 29.700 -0.062 0.000 0.947 206 E HN 0.676 nan 8.360 nan 0.000 0.440 207 N N 5.345 123.999 118.700 -0.077 0.000 2.485 207 N HA 0.159 4.899 4.740 -0.000 0.000 0.243 207 N C -2.015 173.452 175.510 -0.072 0.000 0.987 207 N CA -2.121 50.908 53.050 -0.036 0.000 0.940 207 N CB 1.286 39.807 38.487 0.057 0.000 1.122 207 N HN 0.266 nan 8.380 nan 0.000 0.509 208 P HA -0.001 nan 4.420 nan 0.000 0.241 208 P C -0.210 176.901 177.300 -0.316 0.000 1.191 208 P CA 0.870 63.800 63.100 -0.283 0.000 0.771 208 P CB 0.040 31.511 31.700 -0.382 0.000 0.929 209 H N -0.354 118.722 119.070 0.009 0.000 2.555 209 H HA 0.483 5.039 4.556 -0.000 0.000 0.283 209 H C 1.358 176.698 175.328 0.019 0.000 1.037 209 H CA 0.310 56.365 56.048 0.011 0.000 1.169 209 H CB -0.314 29.452 29.762 0.005 0.000 1.375 209 H HN 0.142 nan 8.280 nan 0.000 0.582 210 A N 1.530 124.398 122.820 0.079 0.000 5.691 210 A HA -0.233 4.087 4.320 -0.000 0.000 0.271 210 A C -1.046 176.585 177.584 0.077 0.000 2.133 210 A CA 0.362 52.438 52.037 0.065 0.000 0.713 210 A CB -1.700 17.333 19.000 0.056 0.000 1.115 210 A HN 0.406 nan 8.150 nan 0.000 0.356 211 P HA 0.054 nan 4.420 nan 0.000 0.230 211 P C 0.514 177.851 177.300 0.061 0.000 1.158 211 P CA 1.257 64.392 63.100 0.059 0.000 0.769 211 P CB -0.136 31.590 31.700 0.044 0.000 0.807 212 Q N 0.645 120.487 119.800 0.070 0.000 2.492 212 Q HA 0.150 4.490 4.340 -0.000 0.000 0.238 212 Q C 0.475 176.515 176.000 0.066 0.000 1.045 212 Q CA 0.254 56.092 55.803 0.059 0.000 0.934 212 Q CB 0.226 28.995 28.738 0.052 0.000 1.276 212 Q HN 0.064 nan 8.270 nan 0.000 0.521 213 K N 0.649 121.068 120.400 0.032 0.000 2.230 213 K HA 0.089 4.409 4.320 -0.000 0.000 0.253 213 K C -0.541 176.076 176.600 0.029 0.000 1.008 213 K CA 0.120 56.424 56.287 0.028 0.000 0.910 213 K CB 0.345 32.847 32.500 0.003 0.000 0.994 213 K HN 0.409 nan 8.250 nan 0.000 0.495 214 D N 0.838 121.266 120.400 0.047 0.000 2.443 214 D HA 0.179 4.819 4.640 -0.000 0.000 0.281 214 D C -0.293 176.025 176.300 0.030 0.000 1.210 214 D CA -0.228 53.818 54.000 0.076 0.000 0.875 214 D CB 0.026 40.897 40.800 0.118 0.000 1.125 214 D HN 0.417 nan 8.370 nan 0.000 0.503 215 N N 0.756 119.449 118.700 -0.012 0.000 2.244 215 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 215 N C 1.800 177.304 175.510 -0.010 0.000 1.016 215 N CA 1.101 54.142 53.050 -0.015 0.000 0.866 215 N CB 0.231 38.696 38.487 -0.035 0.000 0.980 215 N HN 0.368 nan 8.380 nan 0.000 0.430 216 A N 0.036 122.852 122.820 -0.007 0.000 2.070 216 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 216 A C 0.636 178.215 177.584 -0.009 0.000 1.159 216 A CA 0.740 52.771 52.037 -0.010 0.000 0.656 216 A CB -0.213 18.786 19.000 -0.000 0.000 0.800 216 A HN 0.256 nan 8.150 nan 0.000 0.453 217 L N 0.369 121.598 121.223 0.010 0.000 2.316 217 L HA 0.520 4.860 4.340 -0.000 0.000 0.280 217 L C -0.847 176.033 176.870 0.017 0.000 1.006 217 L CA -0.529 54.321 54.840 0.016 0.000 0.836 217 L CB 1.756 43.830 42.059 0.025 0.000 1.221 217 L HN -0.087 nan 8.230 nan 0.000 0.418 218 V N 6.975 126.890 119.914 0.003 0.000 2.364 218 V HA 0.410 4.530 4.120 -0.000 0.000 0.272 218 V C 0.275 176.328 176.094 -0.068 0.000 1.036 218 V CA -0.276 62.012 62.300 -0.020 0.000 0.880 218 V CB 1.111 32.921 31.823 -0.021 0.000 0.991 218 V HN 0.581 nan 8.190 nan 0.000 0.460 219 I N 5.380 125.882 120.570 -0.113 0.000 2.339 219 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 219 I C 0.467 176.381 176.117 -0.337 0.000 0.994 219 I CA -0.123 60.990 61.300 -0.312 0.000 1.191 219 I CB 1.796 39.602 38.000 -0.323 0.000 1.343 219 I HN 0.686 nan 8.210 nan 0.000 0.458 220 T N 2.024 116.330 114.554 -0.414 0.000 2.912 220 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 220 T C -0.848 173.572 174.700 -0.467 0.000 1.030 220 T CA -0.745 61.190 62.100 -0.276 0.000 1.020 220 T CB 1.493 70.314 68.868 -0.078 0.000 1.056 220 T HN 0.234 nan 8.240 nan 0.000 0.480 221 Y N 1.004 121.296 120.300 -0.013 0.000 2.446 221 Y HA 0.626 5.176 4.550 -0.000 0.000 0.345 221 Y C -0.485 175.443 175.900 0.046 0.000 0.984 221 Y CA -1.068 56.995 58.100 -0.061 0.000 1.058 221 Y CB 1.839 40.247 38.460 -0.087 0.000 1.220 221 Y HN 0.894 nan 8.280 nan 0.000 0.455 222 Y N -1.351 119.012 120.300 0.105 0.000 2.562 222 Y HA 0.572 5.122 4.550 -0.000 0.000 0.345 222 Y C -1.281 174.647 175.900 0.047 0.000 1.045 222 Y CA -1.742 56.389 58.100 0.053 0.000 1.028 222 Y CB 1.117 39.584 38.460 0.013 0.000 1.297 222 Y HN 0.431 nan 8.280 nan 0.000 0.463 223 D N 3.079 123.602 120.400 0.206 0.000 2.348 223 D HA 0.193 4.833 4.640 -0.000 0.000 0.253 223 D C -0.261 176.169 176.300 0.216 0.000 1.161 223 D CA -0.154 53.921 54.000 0.124 0.000 0.876 223 D CB 1.101 41.952 40.800 0.084 0.000 1.160 223 D HN 0.546 nan 8.370 nan 0.000 0.459 224 R N 0.736 121.323 120.500 0.144 0.000 2.623 224 R HA 0.097 4.437 4.340 -0.000 0.000 0.271 224 R C 0.886 177.260 176.300 0.123 0.000 1.043 224 R CA -0.010 56.199 56.100 0.182 0.000 1.083 224 R CB 0.369 30.727 30.300 0.095 0.000 0.974 224 R HN 0.451 nan 8.270 nan 0.000 0.436 225 T N 0.095 114.718 114.554 0.115 0.000 2.860 225 T HA 0.116 4.466 4.350 -0.000 0.000 0.299 225 T C -1.450 173.283 174.700 0.055 0.000 1.045 225 T CA -1.599 60.540 62.100 0.066 0.000 1.071 225 T CB 1.000 69.895 68.868 0.045 0.000 0.985 225 T HN 0.365 nan 8.240 nan 0.000 0.537 226 P HA -0.143 nan 4.420 nan 0.000 0.218 226 P C 1.307 178.630 177.300 0.037 0.000 1.148 226 P CA 1.212 64.333 63.100 0.034 0.000 0.822 226 P CB 0.068 31.784 31.700 0.027 0.000 0.784 227 Q N 0.171 119.994 119.800 0.039 0.000 2.061 227 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 227 Q C 2.527 178.562 176.000 0.058 0.000 0.984 227 Q CA 1.722 57.550 55.803 0.042 0.000 0.846 227 Q CB -0.887 27.872 28.738 0.036 0.000 0.902 227 Q HN 0.405 nan 8.270 nan 0.000 0.421 228 Q N -0.200 119.643 119.800 0.072 0.000 2.084 228 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 228 Q C 2.171 178.220 176.000 0.081 0.000 0.978 228 Q CA 1.248 57.110 55.803 0.098 0.000 0.844 228 Q CB -0.275 28.545 28.738 0.137 0.000 0.898 228 Q HN 0.452 nan 8.270 nan 0.000 0.426 229 A N 0.945 123.798 122.820 0.055 0.000 1.902 229 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 229 A C 1.925 179.523 177.584 0.023 0.000 1.181 229 A CA 1.767 53.819 52.037 0.024 0.000 0.623 229 A CB -0.452 18.555 19.000 0.013 0.000 0.818 229 A HN 0.293 nan 8.150 nan 0.000 0.443 230 E N -0.594 119.626 120.200 0.034 0.000 2.106 230 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 230 E C 1.961 178.583 176.600 0.038 0.000 0.984 230 E CA 1.222 57.641 56.400 0.033 0.000 0.806 230 E CB -0.297 29.421 29.700 0.030 0.000 0.750 230 E HN 0.570 nan 8.360 nan 0.000 0.458 231 M N -0.221 119.414 119.600 0.059 0.000 2.260 231 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 231 M C 0.996 177.367 176.300 0.118 0.000 1.066 231 M CA 1.407 56.760 55.300 0.088 0.000 1.082 231 M CB 0.050 32.747 32.600 0.162 0.000 1.388 231 M HN 0.188 nan 8.290 nan 0.000 0.419 232 L N -0.825 120.460 121.223 0.103 0.000 2.607 232 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 232 L C 1.159 178.069 176.870 0.067 0.000 1.123 232 L CA 0.340 55.241 54.840 0.102 0.000 0.890 232 L CB -0.048 42.037 42.059 0.043 0.000 1.103 232 L HN 0.608 nan 8.230 nan 0.000 0.468 233 G N 0.736 109.572 108.800 0.060 0.000 2.160 233 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 233 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 233 G C 0.052 175.003 174.900 0.085 0.000 1.022 233 G CA 0.046 45.207 45.100 0.102 0.000 0.741 233 G HN 0.221 nan 8.290 nan 0.000 0.508 246 E N 0.770 120.829 120.200 -0.235 0.000 2.317 246 E HA 0.305 4.655 4.350 -0.000 0.000 0.270 246 E C -1.505 175.226 176.600 0.219 0.000 0.885 246 E CA -0.585 55.853 56.400 0.064 0.000 0.760 246 E CB 1.891 31.605 29.700 0.023 0.000 1.227 246 E HN 0.113 nan 8.360 nan 0.000 0.434 247 D N 2.990 123.549 120.400 0.265 0.000 2.464 247 D HA 0.255 4.895 4.640 -0.000 0.000 0.243 247 D C -0.223 176.125 176.300 0.081 0.000 1.104 247 D CA -0.323 53.784 54.000 0.178 0.000 0.883 247 D CB 0.428 41.312 40.800 0.139 0.000 1.050 247 D HN 0.323 nan 8.370 nan 0.000 0.524 248 L N 4.277 125.533 121.223 0.054 0.000 2.984 248 L HA 0.260 4.599 4.340 -0.000 0.000 0.246 248 L C 1.150 178.027 176.870 0.011 0.000 1.268 248 L CA -0.622 54.234 54.840 0.027 0.000 1.054 248 L CB -0.222 41.849 42.059 0.021 0.000 1.393 248 L HN 0.155 nan 8.230 nan 0.000 0.532 249 R N 0.196 120.701 120.500 0.008 0.000 2.698 249 R HA 0.057 4.397 4.340 -0.000 0.000 0.266 249 R C -0.572 175.720 176.300 -0.014 0.000 1.026 249 R CA 0.227 56.322 56.100 -0.009 0.000 1.102 249 R CB 0.257 30.546 30.300 -0.017 0.000 0.978 249 R HN 0.180 nan 8.270 nan 0.000 0.436 250 N N 2.903 121.591 118.700 -0.020 0.000 2.696 250 N HA 0.039 4.779 4.740 -0.000 0.000 0.246 250 N C -0.408 175.079 175.510 -0.038 0.000 1.057 250 N CA -0.408 52.629 53.050 -0.022 0.000 0.867 250 N CB 1.657 40.137 38.487 -0.011 0.000 1.141 250 N HN 0.693 nan 8.380 nan 0.000 0.517 251 E N 0.219 120.384 120.200 -0.057 0.000 2.110 251 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 251 E C 0.026 176.559 176.600 -0.112 0.000 0.988 251 E CA 0.978 57.320 56.400 -0.095 0.000 0.804 251 E CB 0.507 30.134 29.700 -0.122 0.000 0.745 251 E HN 0.213 nan 8.360 nan 0.000 0.458 252 V N 1.431 121.295 119.914 -0.084 0.000 2.668 252 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 252 V C -0.816 175.265 176.094 -0.022 0.000 1.071 252 V CA -0.564 61.693 62.300 -0.072 0.000 0.894 252 V CB 1.958 33.721 31.823 -0.099 0.000 1.008 252 V HN 0.043 nan 8.190 nan 0.000 0.425 253 L N 4.380 125.610 121.223 0.011 0.000 2.385 253 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 253 L C -0.580 176.349 176.870 0.099 0.000 0.990 253 L CA -0.365 54.516 54.840 0.068 0.000 0.821 253 L CB 2.156 44.274 42.059 0.099 0.000 1.279 253 L HN 0.710 nan 8.230 nan 0.000 0.412 254 Q N 4.010 123.881 119.800 0.118 0.000 2.337 254 Q HA 0.696 5.036 4.340 -0.000 0.000 0.270 254 Q C -1.829 174.276 176.000 0.175 0.000 1.043 254 Q CA -0.615 55.216 55.803 0.046 0.000 0.794 254 Q CB 2.283 31.020 28.738 -0.002 0.000 1.281 254 Q HN 0.522 nan 8.270 nan 0.000 0.446 255 F N 0.262 120.207 119.950 -0.008 0.000 2.654 255 F HA 0.569 5.096 4.527 -0.000 0.000 0.308 255 F C -1.287 174.510 175.800 -0.005 0.000 1.108 255 F CA -1.288 56.708 58.000 -0.007 0.000 0.957 255 F CB 1.015 40.011 39.000 -0.007 0.000 1.309 255 F HN 0.314 nan 8.300 nan 0.000 0.446 256 N N 1.183 119.976 118.700 0.155 0.000 2.529 256 N HA 0.568 5.307 4.740 -0.000 0.000 0.278 256 N C -0.486 175.127 175.510 0.172 0.000 1.146 256 N CA 0.087 53.182 53.050 0.075 0.000 0.980 256 N CB 1.793 40.315 38.487 0.058 0.000 1.124 256 N HN 0.906 nan 8.380 nan 0.000 0.458 257 T N 0.127 114.734 114.554 0.089 0.000 2.696 257 T HA 0.333 4.683 4.350 -0.000 0.000 0.291 257 T C -0.669 174.066 174.700 0.059 0.000 1.095 257 T CA -0.792 61.382 62.100 0.124 0.000 1.026 257 T CB 0.650 69.631 68.868 0.188 0.000 1.390 257 T HN 0.357 nan 8.240 nan 0.000 0.513 258 N N 0.738 119.475 118.700 0.061 0.000 2.381 258 N HA 0.076 4.816 4.740 -0.000 0.000 0.241 258 N C 0.262 175.790 175.510 0.031 0.000 1.279 258 N CA 0.068 53.143 53.050 0.043 0.000 0.896 258 N CB 0.406 38.920 38.487 0.044 0.000 1.118 258 N HN 0.732 nan 8.380 nan 0.000 0.438 259 C N 3.772 123.092 119.300 0.033 0.000 2.657 259 C HA 0.130 4.590 4.460 -0.000 0.000 0.404 259 C C -0.765 174.264 174.990 0.065 0.000 1.369 259 C CA -1.488 57.556 59.018 0.043 0.000 1.665 259 C CB -0.327 27.446 27.740 0.056 0.000 2.453 259 C HN 0.579 nan 8.230 nan 0.000 0.599 260 P HA -0.067 nan 4.420 nan 0.000 0.239 260 P C 0.760 178.119 177.300 0.097 0.000 1.184 260 P CA 1.339 64.486 63.100 0.078 0.000 0.760 260 P CB 0.107 31.851 31.700 0.074 0.000 0.884 261 E N -0.669 119.606 120.200 0.126 0.000 2.357 261 E HA -0.014 4.336 4.350 -0.000 0.000 0.202 261 E C 1.434 178.058 176.600 0.041 0.000 0.855 261 E CA 0.470 56.911 56.400 0.068 0.000 1.048 261 E CB 0.306 30.020 29.700 0.023 0.000 1.037 261 E HN 0.249 nan 8.360 nan 0.000 0.499 262 C N 0.276 119.612 119.300 0.060 0.000 2.926 262 C HA 0.410 4.870 4.460 -0.000 0.000 0.272 262 C C 1.049 176.060 174.990 0.034 0.000 1.249 262 C CA 0.125 59.166 59.018 0.038 0.000 1.691 262 C CB -0.399 27.367 27.740 0.043 0.000 1.983 262 C HN 0.539 nan 8.230 nan 0.000 0.615 263 N N 0.816 119.540 118.700 0.040 0.000 2.753 263 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 263 N C 0.146 175.674 175.510 0.030 0.000 1.097 263 N CA 0.973 54.043 53.050 0.033 0.000 0.786 263 N CB -1.462 37.040 38.487 0.026 0.000 1.137 263 N HN 1.041 nan 8.380 nan 0.000 0.566 264 A N 0.064 122.903 122.820 0.032 0.000 2.507 264 A HA 0.404 4.724 4.320 -0.000 0.000 0.235 264 A C -2.051 175.549 177.584 0.027 0.000 1.070 264 A CA -0.181 51.873 52.037 0.027 0.000 0.768 264 A CB 0.111 19.128 19.000 0.028 0.000 1.011 264 A HN 0.297 nan 8.150 nan 0.000 0.502 265 P HA 0.449 nan 4.420 nan 0.000 0.290 265 P C 0.027 177.343 177.300 0.026 0.000 1.276 265 P CA 0.906 64.022 63.100 0.027 0.000 0.808 265 P CB 1.393 33.106 31.700 0.023 0.000 0.966 266 A N 2.022 124.862 122.820 0.033 0.000 2.860 266 A HA -0.211 4.109 4.320 -0.000 0.000 0.267 266 A C 1.391 178.985 177.584 0.017 0.000 1.421 266 A CA 1.019 53.075 52.037 0.033 0.000 0.831 266 A CB -2.524 16.496 19.000 0.032 0.000 1.041 266 A HN 0.508 nan 8.150 nan 0.000 0.623 267 Q N -0.693 119.113 119.800 0.011 0.000 2.402 267 Q HA 0.111 4.451 4.340 -0.000 0.000 0.206 267 Q C 0.369 176.355 176.000 -0.024 0.000 0.919 267 Q CA 1.413 57.214 55.803 -0.003 0.000 0.923 267 Q CB 0.255 28.994 28.738 0.002 0.000 1.048 267 Q HN 0.742 nan 8.270 nan 0.000 0.515 268 T N 1.567 116.104 114.554 -0.027 0.000 2.779 268 T HA 0.222 4.572 4.350 -0.000 0.000 0.280 268 T C -0.162 174.493 174.700 -0.075 0.000 0.987 268 T CA -0.583 61.483 62.100 -0.057 0.000 0.966 268 T CB 1.198 70.031 68.868 -0.058 0.000 0.933 268 T HN 0.057 nan 8.240 nan 0.000 0.442 269 N N 3.918 122.564 118.700 -0.091 0.000 2.458 269 N HA 0.304 5.044 4.740 -0.000 0.000 0.270 269 N C -0.861 174.529 175.510 -0.201 0.000 1.102 269 N CA -0.190 52.784 53.050 -0.127 0.000 0.967 269 N CB 0.714 39.150 38.487 -0.085 0.000 1.078 269 N HN 0.584 nan 8.380 nan 0.000 0.471 270 M N 3.601 122.979 119.600 -0.370 0.000 2.243 270 M HA 0.343 4.823 4.480 -0.000 0.000 0.324 270 M C -1.370 174.638 176.300 -0.488 0.000 1.031 270 M CA -0.571 54.434 55.300 -0.493 0.000 0.949 270 M CB 1.015 33.127 32.600 -0.813 0.000 1.615 270 M HN 0.258 nan 8.290 nan 0.000 0.430 271 K N 4.763 125.004 120.400 -0.265 0.000 2.450 271 K HA 0.422 4.742 4.320 -0.000 0.000 0.257 271 K C -1.523 175.017 176.600 -0.101 0.000 0.953 271 K CA -0.831 55.360 56.287 -0.160 0.000 0.844 271 K CB 2.085 34.529 32.500 -0.092 0.000 1.103 271 K HN 0.598 nan 8.250 nan 0.000 0.429 272 L N 4.481 125.674 121.223 -0.049 0.000 2.278 272 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 272 L C -1.063 175.793 176.870 -0.024 0.000 1.072 272 L CA -0.245 54.593 54.840 -0.003 0.000 0.819 272 L CB 1.034 43.133 42.059 0.067 0.000 1.176 272 L HN 0.305 nan 8.230 nan 0.000 0.435 273 V N 5.839 125.733 119.914 -0.033 0.000 2.357 273 V HA 0.441 4.561 4.120 -0.000 0.000 0.284 273 V C -0.214 175.851 176.094 -0.049 0.000 1.018 273 V CA -0.456 61.803 62.300 -0.068 0.000 0.841 273 V CB 1.214 32.984 31.823 -0.089 0.000 0.991 273 V HN 0.764 nan 8.190 nan 0.000 0.437 274 Q N 5.201 124.961 119.800 -0.067 0.000 3.122 274 Q HA 0.463 4.803 4.340 -0.000 0.000 0.282 274 Q C -0.456 175.503 176.000 -0.068 0.000 0.947 274 Q CA -0.252 55.519 55.803 -0.053 0.000 0.812 274 Q CB 1.817 30.531 28.738 -0.040 0.000 1.333 274 Q HN 0.906 nan 8.270 nan 0.000 0.430 275 I N -2.832 117.693 120.570 -0.074 0.000 2.577 275 I HA 0.449 4.619 4.170 -0.000 0.000 0.300 275 I C -1.867 174.220 176.117 -0.049 0.000 0.990 275 I CA -2.375 58.878 61.300 -0.077 0.000 1.283 275 I CB 0.951 38.879 38.000 -0.120 0.000 1.411 275 I HN 0.053 nan 8.210 nan 0.000 0.515 276 P HA -0.109 nan 4.420 nan 0.000 0.216 276 P C 0.796 178.011 177.300 -0.142 0.000 1.153 276 P CA 1.722 64.740 63.100 -0.137 0.000 0.848 276 P CB -0.081 31.482 31.700 -0.230 0.000 0.787 277 H N -3.334 115.781 119.070 0.074 0.000 2.536 277 H HA 0.290 4.846 4.556 -0.000 0.000 0.276 277 H C -0.197 175.267 175.328 0.226 0.000 1.019 277 H CA -0.164 55.976 56.048 0.154 0.000 1.159 277 H CB -0.344 29.558 29.762 0.234 0.000 1.373 277 H HN 0.079 nan 8.280 nan 0.000 0.584 278 F N 1.159 121.091 119.950 -0.031 0.000 2.654 278 F HA 0.229 4.755 4.527 -0.000 0.000 0.308 278 F C -1.027 174.737 175.800 -0.061 0.000 1.108 278 F CA -1.649 56.306 58.000 -0.074 0.000 0.957 278 F CB 1.205 39.984 39.000 -0.368 0.000 1.309 278 F HN -0.104 nan 8.300 nan 0.000 0.446 279 K N 2.573 122.542 120.400 -0.718 0.000 2.336 279 K HA 0.114 4.434 4.320 -0.000 0.000 0.262 279 K C -0.195 176.181 176.600 -0.374 0.000 0.992 279 K CA -0.465 55.517 56.287 -0.508 0.000 0.927 279 K CB 0.593 32.754 32.500 -0.566 0.000 0.956 279 K HN 0.745 nan 8.250 nan 0.000 0.495 280 E N 1.406 121.490 120.200 -0.193 0.000 2.415 280 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 280 E C -0.586 175.963 176.600 -0.085 0.000 0.995 280 E CA -0.610 55.730 56.400 -0.099 0.000 0.915 280 E CB 0.700 30.360 29.700 -0.067 0.000 0.951 280 E HN 0.477 nan 8.360 nan 0.000 0.449 281 V N 1.582 121.492 119.914 -0.008 0.000 3.102 281 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 281 V C -0.673 175.434 176.094 0.022 0.000 1.135 281 V CA -1.082 61.236 62.300 0.030 0.000 1.022 281 V CB 1.588 33.490 31.823 0.133 0.000 1.056 281 V HN 0.542 nan 8.190 nan 0.000 0.436 282 I N 2.655 123.235 120.570 0.017 0.000 2.406 282 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 282 I C -0.323 175.792 176.117 -0.003 0.000 0.999 282 I CA -0.212 61.084 61.300 -0.006 0.000 1.124 282 I CB 1.615 39.608 38.000 -0.013 0.000 1.289 282 I HN 0.515 nan 8.210 nan 0.000 0.441 283 I N 6.670 127.228 120.570 -0.021 0.000 2.336 283 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 283 I C -0.427 175.655 176.117 -0.059 0.000 0.991 283 I CA -0.371 60.921 61.300 -0.014 0.000 1.227 283 I CB 1.058 39.063 38.000 0.008 0.000 1.366 283 I HN 0.398 nan 8.210 nan 0.000 0.466 284 M N 6.092 125.663 119.600 -0.048 0.000 2.181 284 M HA 0.601 5.081 4.480 -0.000 0.000 0.323 284 M C -0.596 175.667 176.300 -0.061 0.000 1.004 284 M CA -0.393 54.864 55.300 -0.072 0.000 0.941 284 M CB 2.099 34.661 32.600 -0.062 0.000 1.579 284 M HN 0.643 nan 8.290 nan 0.000 0.427 285 A N 2.694 125.471 122.820 -0.073 0.000 2.323 285 A HA 0.718 5.038 4.320 -0.000 0.000 0.305 285 A C -0.417 177.120 177.584 -0.079 0.000 1.275 285 A CA -0.580 51.419 52.037 -0.063 0.000 0.804 285 A CB 0.601 19.575 19.000 -0.044 0.000 1.152 285 A HN 0.699 nan 8.150 nan 0.000 0.487 286 T N 2.065 116.556 114.554 -0.105 0.000 2.928 286 T HA 0.524 4.874 4.350 -0.000 0.000 0.284 286 T C -0.123 174.510 174.700 -0.112 0.000 1.008 286 T CA -0.549 61.474 62.100 -0.129 0.000 1.057 286 T CB 0.727 69.462 68.868 -0.222 0.000 1.018 286 T HN 0.573 nan 8.240 nan 0.000 0.493 287 N N 1.277 119.926 118.700 -0.084 0.000 2.969 287 N HA 0.105 4.844 4.740 -0.000 0.000 0.230 287 N C -1.319 174.173 175.510 -0.030 0.000 1.397 287 N CA -0.358 52.660 53.050 -0.053 0.000 0.762 287 N CB 0.948 39.414 38.487 -0.034 0.000 1.495 287 N HN 0.641 nan 8.380 nan 0.000 0.583 288 C N 2.117 121.404 119.300 -0.021 0.000 2.585 288 C HA 0.254 4.714 4.460 -0.000 0.000 0.406 288 C C 1.750 176.749 174.990 0.015 0.000 1.312 288 C CA 0.164 59.187 59.018 0.008 0.000 1.924 288 C CB -0.333 27.435 27.740 0.046 0.000 2.578 288 C HN 0.649 nan 8.230 nan 0.000 0.580 289 E N 2.106 122.314 120.200 0.014 0.000 2.340 289 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 289 E C 1.131 177.741 176.600 0.017 0.000 0.996 289 E CA 0.766 57.174 56.400 0.013 0.000 0.869 289 E CB 0.222 29.927 29.700 0.010 0.000 0.835 289 E HN 0.768 nan 8.360 nan 0.000 0.493 290 N N -0.745 117.967 118.700 0.021 0.000 2.325 290 N HA -0.014 4.726 4.740 -0.000 0.000 0.182 290 N C 1.179 176.704 175.510 0.025 0.000 1.088 290 N CA 0.524 53.586 53.050 0.021 0.000 0.879 290 N CB 0.729 39.228 38.487 0.020 0.000 0.983 290 N HN 0.211 nan 8.380 nan 0.000 0.471 291 C N -4.300 115.022 119.300 0.036 0.000 4.259 291 C HA 0.631 5.090 4.460 -0.000 0.000 0.404 291 C C 1.620 176.644 174.990 0.058 0.000 1.673 291 C CA 0.081 59.125 59.018 0.044 0.000 2.002 291 C CB 0.104 27.878 27.740 0.056 0.000 3.094 291 C HN 0.337 nan 8.230 nan 0.000 0.681 292 G N 1.324 110.158 108.800 0.057 0.000 2.212 292 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.266 292 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.266 292 G C -0.094 174.865 174.900 0.099 0.000 0.978 292 G CA 0.873 46.007 45.100 0.057 0.000 0.632 292 G HN 1.187 nan 8.290 nan 0.000 0.537 293 H N 1.209 120.278 119.070 -0.001 0.000 3.046 293 H HA 0.503 5.059 4.556 -0.000 0.000 0.303 293 H C 0.632 175.960 175.328 -0.001 0.000 1.002 293 H CA 0.418 56.465 56.048 -0.001 0.000 1.460 293 H CB 0.207 29.969 29.762 -0.000 0.000 1.493 293 H HN 0.542 nan 8.280 nan 0.000 0.559 294 R N 4.246 124.722 120.500 -0.040 0.000 2.476 294 R HA 0.465 4.805 4.340 -0.000 0.000 0.305 294 R C -1.324 174.884 176.300 -0.154 0.000 0.965 294 R CA -0.559 55.463 56.100 -0.130 0.000 0.867 294 R CB 1.172 31.458 30.300 -0.024 0.000 1.176 294 R HN 0.735 nan 8.270 nan 0.000 0.447 295 T N 2.428 116.859 114.554 -0.206 0.000 2.932 295 T HA 0.349 4.699 4.350 -0.000 0.000 0.318 295 T C -1.648 173.003 174.700 -0.080 0.000 1.265 295 T CA -0.702 61.329 62.100 -0.116 0.000 1.036 295 T CB 1.420 70.221 68.868 -0.112 0.000 1.209 295 T HN 0.751 nan 8.240 nan 0.000 0.484 296 N N 2.247 120.926 118.700 -0.035 0.000 2.372 296 N HA 0.592 5.332 4.740 -0.000 0.000 0.285 296 N C -1.471 174.037 175.510 -0.003 0.000 1.008 296 N CA -0.584 52.455 53.050 -0.019 0.000 0.880 296 N CB 1.441 39.927 38.487 -0.002 0.000 1.239 296 N HN 0.554 nan 8.380 nan 0.000 0.484 297 E N 1.206 121.404 120.200 -0.003 0.000 2.304 297 E HA 0.335 4.685 4.350 -0.000 0.000 0.277 297 E C -1.385 175.226 176.600 0.019 0.000 0.898 297 E CA -0.743 55.663 56.400 0.011 0.000 0.764 297 E CB 2.482 32.186 29.700 0.006 0.000 1.216 297 E HN 0.124 nan 8.360 nan 0.000 0.419 298 V N 3.218 123.155 119.914 0.038 0.000 2.398 298 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 298 V C -0.335 175.788 176.094 0.048 0.000 1.026 298 V CA -0.607 61.725 62.300 0.055 0.000 0.868 298 V CB 1.247 33.126 31.823 0.094 0.000 0.982 298 V HN 0.543 nan 8.190 nan 0.000 0.443 299 K N 2.349 122.772 120.400 0.038 0.000 2.375 299 K HA 0.568 4.888 4.320 -0.000 0.000 0.249 299 K C -0.619 175.993 176.600 0.019 0.000 0.942 299 K CA -0.623 55.679 56.287 0.026 0.000 0.806 299 K CB 2.302 34.810 32.500 0.013 0.000 1.227 299 K HN 0.501 nan 8.250 nan 0.000 0.430 300 S N 0.472 116.174 115.700 0.004 0.000 2.505 300 S HA 0.194 4.664 4.470 -0.000 0.000 0.276 300 S C 1.009 175.594 174.600 -0.026 0.000 1.274 300 S CA -0.339 57.846 58.200 -0.026 0.000 1.053 300 S CB 0.457 63.633 63.200 -0.040 0.000 0.919 300 S HN 0.786 nan 8.310 nan 0.000 0.490 301 G N 3.330 112.109 108.800 -0.036 0.000 2.744 301 G HA2 0.314 4.274 3.960 -0.000 0.000 0.211 301 G HA3 0.314 4.274 3.960 -0.000 0.000 0.211 301 G C 0.618 175.499 174.900 -0.033 0.000 1.146 301 G CA 0.197 45.282 45.100 -0.025 0.000 0.787 301 G HN 0.793 nan 8.290 nan 0.000 0.534 302 G N -0.974 107.795 108.800 -0.052 0.000 2.535 302 G HA2 0.472 4.432 3.960 -0.000 0.000 0.303 302 G HA3 0.472 4.432 3.960 -0.000 0.000 0.303 302 G C 1.189 176.064 174.900 -0.041 0.000 1.237 302 G CA 0.319 45.388 45.100 -0.051 0.000 0.986 302 G HN 0.266 nan 8.290 nan 0.000 0.494 303 A N -0.859 121.939 122.820 -0.036 0.000 1.930 303 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 303 A C 1.373 178.939 177.584 -0.030 0.000 1.175 303 A CA 0.765 52.785 52.037 -0.028 0.000 0.627 303 A CB -0.641 18.345 19.000 -0.022 0.000 0.815 303 A HN 0.654 nan 8.150 nan 0.000 0.443 304 V N 2.132 122.022 119.914 -0.039 0.000 2.475 304 V HA -0.044 4.075 4.120 -0.000 0.000 0.292 304 V C 0.296 176.366 176.094 -0.040 0.000 1.003 304 V CA 0.184 62.460 62.300 -0.040 0.000 1.120 304 V CB -0.441 31.351 31.823 -0.051 0.000 0.937 304 V HN 0.494 nan 8.190 nan 0.000 0.476 305 E N 6.891 127.073 120.200 -0.030 0.000 2.265 305 E HA 0.188 4.537 4.350 -0.000 0.000 0.272 305 E C -2.157 174.421 176.600 -0.035 0.000 1.067 305 E CA -1.371 55.012 56.400 -0.028 0.000 0.900 305 E CB 0.550 30.238 29.700 -0.019 0.000 1.017 305 E HN 0.570 nan 8.360 nan 0.000 0.431 306 P HA 0.106 nan 4.420 nan 0.000 0.280 306 P C -0.557 176.703 177.300 -0.066 0.000 1.244 306 P CA -0.178 62.892 63.100 -0.050 0.000 0.784 306 P CB 0.679 32.354 31.700 -0.041 0.000 0.913 307 L N 1.373 122.544 121.223 -0.087 0.000 2.468 307 L HA 0.472 4.812 4.340 -0.000 0.000 0.254 307 L C 1.540 178.254 176.870 -0.260 0.000 1.171 307 L CA -0.483 54.267 54.840 -0.150 0.000 0.809 307 L CB 0.014 41.995 42.059 -0.130 0.000 1.155 307 L HN 0.452 nan 8.230 nan 0.000 0.473 308 G N -0.143 108.334 108.800 -0.539 0.000 2.484 308 G HA2 0.342 4.302 3.960 -0.000 0.000 0.235 308 G HA3 0.342 4.302 3.960 -0.000 0.000 0.235 308 G C -0.594 173.894 174.900 -0.687 0.000 1.282 308 G CA -0.144 44.378 45.100 -0.962 0.000 0.857 308 G HN 0.499 nan 8.290 nan 0.000 0.571 309 T N 1.393 115.769 114.554 -0.297 0.000 2.879 309 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 309 T C -0.122 174.672 174.700 0.156 0.000 0.993 309 T CA -0.601 61.491 62.100 -0.012 0.000 0.975 309 T CB 1.654 70.551 68.868 0.049 0.000 0.981 309 T HN 0.579 nan 8.240 nan 0.000 0.439 310 R N 3.583 124.217 120.500 0.223 0.000 2.360 310 R HA 0.621 4.960 4.340 -0.000 0.000 0.318 310 R C -1.104 175.252 176.300 0.094 0.000 0.950 310 R CA -0.605 55.596 56.100 0.168 0.000 0.837 310 R CB 0.483 30.884 30.300 0.168 0.000 1.165 310 R HN 0.607 nan 8.270 nan 0.000 0.458 311 I N 3.444 124.046 120.570 0.053 0.000 2.378 311 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 311 I C -0.323 175.811 176.117 0.029 0.000 0.992 311 I CA -0.625 60.702 61.300 0.045 0.000 1.154 311 I CB 2.291 40.313 38.000 0.036 0.000 1.315 311 I HN 0.501 nan 8.210 nan 0.000 0.448 312 T N 7.198 121.789 114.554 0.062 0.000 2.791 312 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 312 T C -0.662 174.133 174.700 0.158 0.000 0.999 312 T CA -0.362 61.795 62.100 0.096 0.000 0.952 312 T CB 1.263 70.180 68.868 0.081 0.000 0.938 312 T HN 0.240 nan 8.240 nan 0.000 0.444 313 L N 3.793 125.147 121.223 0.217 0.000 2.313 313 L HA 0.421 4.761 4.340 -0.000 0.000 0.283 313 L C -0.184 176.832 176.870 0.245 0.000 1.013 313 L CA -0.523 54.448 54.840 0.219 0.000 0.816 313 L CB 0.984 43.169 42.059 0.209 0.000 1.236 313 L HN 0.713 nan 8.230 nan 0.000 0.419 314 H N 6.072 125.166 119.070 0.041 0.000 2.782 314 H HA 0.316 4.872 4.556 -0.000 0.000 0.285 314 H C -0.528 174.722 175.328 -0.130 0.000 1.093 314 H CA -0.654 55.269 56.048 -0.207 0.000 1.410 314 H CB 0.655 30.295 29.762 -0.204 0.000 1.439 314 H HN 0.618 nan 8.280 nan 0.000 0.469 315 I N 6.002 126.436 120.570 -0.225 0.000 2.347 315 I HA -0.054 4.116 4.170 -0.000 0.000 0.294 315 I C 1.222 177.103 176.117 -0.392 0.000 1.090 315 I CA 0.145 61.304 61.300 -0.234 0.000 1.314 315 I CB 1.042 38.958 38.000 -0.141 0.000 1.423 315 I HN 0.686 nan 8.210 nan 0.000 0.503 316 T N -0.348 114.003 114.554 -0.338 0.000 3.003 316 T HA 0.196 4.546 4.350 -0.000 0.000 0.261 316 T C 0.227 174.823 174.700 -0.173 0.000 1.003 316 T CA -0.239 61.667 62.100 -0.323 0.000 0.917 316 T CB 0.498 69.186 68.868 -0.301 0.000 1.084 316 T HN 0.454 nan 8.240 nan 0.000 0.522 317 D N 0.799 121.114 120.400 -0.140 0.000 2.947 317 D HA 0.332 4.972 4.640 -0.000 0.000 0.224 317 D C -2.426 173.813 176.300 -0.101 0.000 1.230 317 D CA -1.831 52.109 54.000 -0.100 0.000 0.871 317 D CB 2.810 43.565 40.800 -0.076 0.000 1.671 317 D HN -0.284 nan 8.370 nan 0.000 0.507 318 P HA -0.141 nan 4.420 nan 0.000 0.218 318 P C 1.359 178.604 177.300 -0.091 0.000 1.146 318 P CA 1.147 64.194 63.100 -0.089 0.000 0.813 318 P CB 0.199 31.855 31.700 -0.074 0.000 0.778 319 S N -1.139 114.509 115.700 -0.087 0.000 2.419 319 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 319 S C 1.660 176.198 174.600 -0.104 0.000 1.016 319 S CA 1.292 59.438 58.200 -0.090 0.000 0.974 319 S CB -1.205 61.942 63.200 -0.089 0.000 0.786 319 S HN 0.092 nan 8.310 nan 0.000 0.492 320 D N 1.294 121.628 120.400 -0.110 0.000 2.265 320 D HA -0.029 4.611 4.640 -0.000 0.000 0.208 320 D C 1.709 177.917 176.300 -0.153 0.000 0.977 320 D CA 0.844 54.768 54.000 -0.126 0.000 0.871 320 D CB -0.231 40.490 40.800 -0.130 0.000 0.925 320 D HN 0.341 nan 8.370 nan 0.000 0.485 321 M N 0.186 119.700 119.600 -0.143 0.000 2.279 321 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 321 M C 1.987 178.201 176.300 -0.144 0.000 1.062 321 M CA 1.092 56.300 55.300 -0.153 0.000 1.099 321 M CB -1.167 31.357 32.600 -0.128 0.000 1.394 321 M HN 0.067 nan 8.290 nan 0.000 0.426 322 T N -2.761 111.720 114.554 -0.121 0.000 3.107 322 T HA 0.151 4.501 4.350 -0.000 0.000 0.249 322 T C 0.843 175.477 174.700 -0.110 0.000 1.096 322 T CA -0.292 61.746 62.100 -0.103 0.000 1.012 322 T CB -0.054 68.767 68.868 -0.078 0.000 0.977 322 T HN 0.226 nan 8.240 nan 0.000 0.527 323 R N 2.400 122.817 120.500 -0.139 0.000 2.538 323 R HA 0.131 4.471 4.340 -0.000 0.000 0.282 323 R C -0.455 175.738 176.300 -0.178 0.000 1.009 323 R CA -0.169 55.841 56.100 -0.150 0.000 1.063 323 R CB 0.192 30.386 30.300 -0.176 0.000 0.945 323 R HN 0.410 nan 8.270 nan 0.000 0.414 324 D N 1.876 122.187 120.400 -0.148 0.000 2.357 324 D HA 0.293 4.933 4.640 -0.000 0.000 0.242 324 D C -0.184 175.904 176.300 -0.353 0.000 1.153 324 D CA 0.070 53.930 54.000 -0.232 0.000 0.918 324 D CB 0.928 41.737 40.800 0.014 0.000 1.181 324 D HN 0.265 nan 8.370 nan 0.000 0.435 325 L N 1.681 122.558 121.223 -0.578 0.000 2.830 325 L HA 0.249 4.589 4.340 -0.000 0.000 0.259 325 L C -2.078 174.545 176.870 -0.412 0.000 0.943 325 L CA -0.627 53.980 54.840 -0.389 0.000 0.997 325 L CB 1.168 43.069 42.059 -0.263 0.000 1.427 325 L HN 0.181 nan 8.230 nan 0.000 0.456 326 L N 5.005 126.148 121.223 -0.133 0.000 2.313 326 L HA 0.552 4.891 4.340 -0.000 0.000 0.283 326 L C -0.751 176.144 176.870 0.042 0.000 1.013 326 L CA 0.041 54.895 54.840 0.024 0.000 0.816 326 L CB 1.389 43.576 42.059 0.213 0.000 1.236 326 L HN 0.567 nan 8.230 nan 0.000 0.419 327 K N 3.571 124.005 120.400 0.056 0.000 2.235 327 K HA 0.529 4.849 4.320 -0.000 0.000 0.266 327 K C -0.246 176.401 176.600 0.078 0.000 0.980 327 K CA -0.424 55.904 56.287 0.068 0.000 0.849 327 K CB 1.158 33.702 32.500 0.072 0.000 1.098 327 K HN 0.840 nan 8.250 nan 0.000 0.445 328 S N 2.165 117.914 115.700 0.083 0.000 2.655 328 S HA 0.049 4.519 4.470 -0.000 0.000 0.265 328 S C 0.999 175.633 174.600 0.057 0.000 1.240 328 S CA -0.371 57.876 58.200 0.079 0.000 0.986 328 S CB 1.166 64.420 63.200 0.090 0.000 0.985 328 S HN 0.784 nan 8.310 nan 0.000 0.562 329 E N -0.009 120.220 120.200 0.048 0.000 2.511 329 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 329 E C 0.909 177.527 176.600 0.029 0.000 1.066 329 E CA 1.118 57.539 56.400 0.035 0.000 0.871 329 E CB -0.817 28.900 29.700 0.029 0.000 0.863 329 E HN 0.800 nan 8.360 nan 0.000 0.520 330 T N -2.198 112.376 114.554 0.034 0.000 3.132 330 T HA 0.229 4.579 4.350 -0.000 0.000 0.274 330 T C 0.405 175.124 174.700 0.031 0.000 1.011 330 T CA -0.438 61.678 62.100 0.028 0.000 0.899 330 T CB -0.684 68.200 68.868 0.028 0.000 1.089 330 T HN 0.165 nan 8.240 nan 0.000 0.543 331 C N 3.102 122.422 119.300 0.033 0.000 2.265 331 C HA 0.689 5.149 4.460 -0.000 0.000 0.332 331 C C 0.488 175.479 174.990 0.003 0.000 1.248 331 C CA -0.412 58.622 59.018 0.027 0.000 1.727 331 C CB -0.997 26.765 27.740 0.038 0.000 2.348 331 C HN 0.570 nan 8.230 nan 0.000 0.519 332 S N 3.818 119.509 115.700 -0.014 0.000 2.565 332 S HA 0.475 4.945 4.470 -0.000 0.000 0.274 332 S C -0.285 174.263 174.600 -0.088 0.000 1.309 332 S CA -0.428 57.742 58.200 -0.050 0.000 1.043 332 S CB 1.214 64.381 63.200 -0.055 0.000 0.939 332 S HN 0.684 nan 8.310 nan 0.000 0.504 333 V N 3.096 122.947 119.914 -0.105 0.000 2.448 333 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 333 V C -0.030 175.978 176.094 -0.143 0.000 1.025 333 V CA -0.547 61.656 62.300 -0.161 0.000 0.859 333 V CB 1.596 33.395 31.823 -0.040 0.000 0.988 333 V HN 0.892 nan 8.190 nan 0.000 0.431 334 E N 4.544 124.648 120.200 -0.161 0.000 2.248 334 E HA 0.615 4.965 4.350 -0.000 0.000 0.267 334 E C -1.496 175.148 176.600 0.073 0.000 0.877 334 E CA -0.741 55.628 56.400 -0.051 0.000 0.759 334 E CB 2.024 31.680 29.700 -0.073 0.000 1.182 334 E HN 0.651 nan 8.360 nan 0.000 0.418 335 I N 6.456 127.177 120.570 0.252 0.000 2.502 335 I HA 0.237 4.407 4.170 -0.000 0.000 0.276 335 I C -1.984 174.279 176.117 0.242 0.000 1.057 335 I CA -2.148 59.331 61.300 0.298 0.000 1.163 335 I CB 1.437 39.676 38.000 0.399 0.000 1.288 335 I HN 0.415 nan 8.210 nan 0.000 0.479 336 P HA -0.159 nan 4.420 nan 0.000 0.216 336 P C 1.130 178.509 177.300 0.131 0.000 1.150 336 P CA 1.332 64.500 63.100 0.114 0.000 0.837 336 P CB 0.346 32.084 31.700 0.064 0.000 0.786 337 E N -1.062 119.234 120.200 0.160 0.000 2.204 337 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 337 E C 1.245 177.931 176.600 0.143 0.000 0.990 337 E CA 0.896 57.379 56.400 0.139 0.000 0.821 337 E CB -0.698 29.086 29.700 0.140 0.000 0.750 337 E HN 0.154 nan 8.360 nan 0.000 0.477 338 L N 0.433 121.776 121.223 0.200 0.000 2.628 338 L HA 0.150 4.490 4.340 -0.000 0.000 0.229 338 L C -0.186 176.858 176.870 0.290 0.000 1.137 338 L CA 0.299 55.299 54.840 0.267 0.000 0.909 338 L CB -0.447 41.826 42.059 0.356 0.000 1.137 338 L HN 0.021 nan 8.230 nan 0.000 0.470 339 E N -0.481 119.843 120.200 0.206 0.000 2.297 339 E HA -0.301 4.049 4.350 -0.000 0.000 0.228 339 E C -0.230 176.472 176.600 0.169 0.000 1.213 339 E CA 0.408 56.893 56.400 0.141 0.000 0.712 339 E CB -1.368 28.387 29.700 0.092 0.000 1.202 339 E HN 0.261 nan 8.360 nan 0.000 0.376 340 F N 0.838 120.814 119.950 0.044 0.000 2.529 340 F HA 0.500 5.027 4.527 -0.000 0.000 0.320 340 F C -0.456 175.347 175.800 0.006 0.000 1.118 340 F CA -0.841 57.155 58.000 -0.006 0.000 0.915 340 F CB 1.757 40.816 39.000 0.098 0.000 1.161 340 F HN -0.046 nan 8.300 nan 0.000 0.445 341 E N 5.567 125.242 120.200 -0.874 0.000 2.292 341 E HA 0.463 4.812 4.350 -0.000 0.000 0.272 341 E C -2.154 173.886 176.600 -0.933 0.000 0.881 341 E CA -0.986 54.976 56.400 -0.731 0.000 0.754 341 E CB 2.052 31.551 29.700 -0.335 0.000 1.201 341 E HN 0.706 nan 8.360 nan 0.000 0.425 342 L N 3.256 124.090 121.223 -0.648 0.000 2.325 342 L HA 0.582 4.922 4.340 -0.000 0.000 0.279 342 L C 0.471 177.241 176.870 -0.167 0.000 1.054 342 L CA 0.163 54.800 54.840 -0.338 0.000 0.804 342 L CB 1.404 43.424 42.059 -0.065 0.000 1.200 342 L HN 0.658 nan 8.230 nan 0.000 0.436 343 G N 4.240 112.981 108.800 -0.099 0.000 2.559 343 G HA2 0.151 4.110 3.960 -0.000 0.000 0.235 343 G HA3 0.151 4.110 3.960 -0.000 0.000 0.235 343 G C 0.871 175.755 174.900 -0.027 0.000 1.266 343 G CA 0.090 45.157 45.100 -0.054 0.000 0.847 343 G HN 0.941 nan 8.290 nan 0.000 0.583 344 M N 0.946 120.534 119.600 -0.020 0.000 2.229 344 M HA 0.097 4.577 4.480 -0.000 0.000 0.264 344 M C 1.986 178.293 176.300 0.012 0.000 1.063 344 M CA 1.993 57.290 55.300 -0.005 0.000 1.114 344 M CB 0.005 32.603 32.600 -0.002 0.000 1.387 344 M HN 0.402 nan 8.290 nan 0.000 0.420 345 A N 0.840 123.668 122.820 0.013 0.000 2.275 345 A HA 0.438 4.757 4.320 -0.000 0.000 0.212 345 A C 0.612 178.213 177.584 0.029 0.000 1.201 345 A CA -0.284 51.765 52.037 0.021 0.000 0.843 345 A CB -0.109 18.901 19.000 0.017 0.000 0.873 345 A HN 0.283 nan 8.150 nan 0.000 0.492 346 V N 0.519 120.453 119.914 0.033 0.000 2.465 346 V HA 0.241 4.361 4.120 -0.000 0.000 0.279 346 V C 0.766 176.898 176.094 0.063 0.000 1.045 346 V CA -0.283 62.046 62.300 0.048 0.000 0.938 346 V CB 0.657 32.513 31.823 0.053 0.000 0.986 346 V HN 0.534 nan 8.190 nan 0.000 0.467 347 L N 3.561 124.822 121.223 0.064 0.000 3.717 347 L HA -0.223 4.117 4.340 -0.000 0.000 0.414 347 L C 0.760 177.669 176.870 0.065 0.000 1.228 347 L CA 0.761 55.643 54.840 0.070 0.000 0.918 347 L CB -1.581 40.535 42.059 0.094 0.000 1.865 347 L HN 0.910 nan 8.230 nan 0.000 0.922 348 G N -2.451 106.383 108.800 0.056 0.000 3.243 348 G HA2 0.613 4.573 3.960 -0.000 0.000 0.248 348 G HA3 0.613 4.573 3.960 -0.000 0.000 0.248 348 G C 0.829 175.760 174.900 0.051 0.000 1.267 348 G CA -0.009 45.124 45.100 0.056 0.000 0.906 348 G HN 0.737 nan 8.290 nan 0.000 0.592 349 G N -1.037 107.798 108.800 0.059 0.000 2.203 349 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 349 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 349 G C 0.268 175.212 174.900 0.072 0.000 1.012 349 G CA 1.270 46.406 45.100 0.060 0.000 0.749 349 G HN 0.660 nan 8.290 nan 0.000 0.512 350 K N -0.560 119.889 120.400 0.082 0.000 2.376 350 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 350 K C -0.873 175.801 176.600 0.123 0.000 0.939 350 K CA -1.213 55.129 56.287 0.092 0.000 0.809 350 K CB 0.803 33.338 32.500 0.058 0.000 1.121 350 K HN 0.013 nan 8.250 nan 0.000 0.425 351 F N 3.663 123.628 119.950 0.025 0.000 2.421 351 F HA 0.244 4.771 4.527 -0.000 0.000 0.358 351 F C 0.220 176.034 175.800 0.024 0.000 1.115 351 F CA 0.713 58.730 58.000 0.030 0.000 1.160 351 F CB 1.084 40.098 39.000 0.024 0.000 1.123 351 F HN 0.545 nan 8.300 nan 0.000 0.508 352 T N 2.880 117.217 114.554 -0.363 0.000 2.590 352 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 352 T C -0.528 173.980 174.700 -0.320 0.000 0.989 352 T CA 0.033 62.007 62.100 -0.210 0.000 1.091 352 T CB 1.143 69.952 68.868 -0.099 0.000 1.460 352 T HN 0.619 nan 8.240 nan 0.000 0.499 353 T N 0.092 114.526 114.554 -0.200 0.000 2.907 353 T HA 0.541 4.890 4.350 -0.000 0.000 0.290 353 T C 0.979 175.557 174.700 -0.204 0.000 1.066 353 T CA -0.619 61.359 62.100 -0.205 0.000 1.012 353 T CB 1.174 69.957 68.868 -0.142 0.000 1.184 353 T HN 0.404 nan 8.240 nan 0.000 0.522 354 L N 0.670 121.747 121.223 -0.244 0.000 2.042 354 L HA 0.031 4.371 4.340 -0.000 0.000 0.210 354 L C 2.533 179.245 176.870 -0.263 0.000 1.076 354 L CA 2.048 56.689 54.840 -0.331 0.000 0.749 354 L CB -1.027 40.783 42.059 -0.416 0.000 0.893 354 L HN 0.967 nan 8.230 nan 0.000 0.432 355 E N -0.919 119.164 120.200 -0.195 0.000 2.077 355 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 355 E C 2.078 178.609 176.600 -0.116 0.000 0.989 355 E CA 1.087 57.398 56.400 -0.149 0.000 0.800 355 E CB -0.452 29.178 29.700 -0.118 0.000 0.746 355 E HN 0.646 nan 8.360 nan 0.000 0.452 356 G N 1.519 110.257 108.800 -0.103 0.000 2.446 356 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 356 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 356 G C 1.507 176.374 174.900 -0.054 0.000 1.168 356 G CA 0.973 46.031 45.100 -0.070 0.000 0.771 356 G HN 0.292 nan 8.290 nan 0.000 0.551 357 L N 0.538 121.720 121.223 -0.068 0.000 2.017 357 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 357 L C 2.754 179.624 176.870 0.000 0.000 1.073 357 L CA 1.394 56.225 54.840 -0.015 0.000 0.745 357 L CB -0.500 41.563 42.059 0.006 0.000 0.894 357 L HN 0.233 nan 8.230 nan 0.000 0.432 358 L N -0.854 120.331 121.223 -0.063 0.000 2.083 358 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 358 L C 2.556 179.391 176.870 -0.057 0.000 1.083 358 L CA 1.412 56.215 54.840 -0.062 0.000 0.752 358 L CB -0.602 41.379 42.059 -0.130 0.000 0.899 358 L HN 0.264 nan 8.230 nan 0.000 0.433 359 K N -0.235 120.130 120.400 -0.057 0.000 2.103 359 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 359 K C 1.692 178.285 176.600 -0.013 0.000 1.052 359 K CA 1.233 57.492 56.287 -0.045 0.000 0.945 359 K CB -0.110 32.362 32.500 -0.047 0.000 0.722 359 K HN 0.211 nan 8.250 nan 0.000 0.443 360 D N 1.169 121.573 120.400 0.005 0.000 2.117 360 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 360 D C 1.827 178.164 176.300 0.063 0.000 0.987 360 D CA 1.035 55.055 54.000 0.034 0.000 0.829 360 D CB -0.157 40.668 40.800 0.042 0.000 0.961 360 D HN 0.144 nan 8.370 nan 0.000 0.460 361 I N 0.375 120.992 120.570 0.078 0.000 2.286 361 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 361 I C 2.551 178.723 176.117 0.091 0.000 1.115 361 I CA 0.785 62.159 61.300 0.123 0.000 1.392 361 I CB -0.105 37.983 38.000 0.147 0.000 1.065 361 I HN -0.061 nan 8.210 nan 0.000 0.418 362 R N 0.955 121.467 120.500 0.021 0.000 2.081 362 R HA -0.250 4.090 4.340 -0.000 0.000 0.235 362 R C 2.204 178.528 176.300 0.041 0.000 1.131 362 R CA 1.905 58.005 56.100 0.000 0.000 0.960 362 R CB -0.083 30.172 30.300 -0.074 0.000 0.856 362 R HN 0.249 nan 8.270 nan 0.000 0.436 363 E N 0.539 120.761 120.200 0.037 0.000 2.028 363 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 363 E C 1.886 178.529 176.600 0.071 0.000 0.988 363 E CA 1.363 57.789 56.400 0.044 0.000 0.799 363 E CB -0.375 29.345 29.700 0.034 0.000 0.755 363 E HN 0.302 nan 8.360 nan 0.000 0.447 364 L N -0.104 121.172 121.223 0.088 0.000 1.990 364 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 364 L C 2.211 179.158 176.870 0.129 0.000 1.072 364 L CA 1.928 56.836 54.840 0.112 0.000 0.755 364 L CB -0.616 41.523 42.059 0.133 0.000 0.889 364 L HN 0.173 nan 8.230 nan 0.000 0.432 365 V N -0.765 119.231 119.914 0.137 0.000 2.379 365 V HA -0.151 3.969 4.120 -0.000 0.000 0.243 365 V C 2.529 178.680 176.094 0.096 0.000 1.035 365 V CA 1.844 64.215 62.300 0.118 0.000 1.035 365 V CB -0.821 31.065 31.823 0.105 0.000 0.673 365 V HN 0.767 nan 8.190 nan 0.000 0.457 366 T N -3.486 111.137 114.554 0.115 0.000 3.037 366 T HA 0.046 4.396 4.350 -0.000 0.000 0.252 366 T C 1.574 176.310 174.700 0.061 0.000 1.073 366 T CA 0.240 62.395 62.100 0.091 0.000 1.091 366 T CB 0.047 68.969 68.868 0.090 0.000 0.935 366 T HN 0.172 nan 8.240 nan 0.000 0.488 367 K N 1.665 122.103 120.400 0.063 0.000 2.374 367 K HA 0.290 4.609 4.320 -0.000 0.000 0.196 367 K C 0.350 176.991 176.600 0.068 0.000 1.023 367 K CA 0.044 56.363 56.287 0.053 0.000 1.103 367 K CB 0.294 32.819 32.500 0.041 0.000 0.848 367 K HN 0.423 nan 8.250 nan 0.000 0.528 368 N N 1.981 120.737 118.700 0.093 0.000 2.644 368 N HA 0.151 4.890 4.740 -0.000 0.000 0.313 368 N C -2.581 173.044 175.510 0.192 0.000 1.863 368 N CA -0.854 52.276 53.050 0.133 0.000 0.918 368 N CB 1.502 40.075 38.487 0.143 0.000 1.320 368 N HN 0.061 nan 8.380 nan 0.000 0.490 369 P HA 0.160 nan 4.420 nan 0.000 0.271 369 P C -0.615 176.795 177.300 0.183 0.000 1.218 369 P CA 0.077 63.212 63.100 0.058 0.000 0.780 369 P CB 0.494 32.205 31.700 0.018 0.000 0.901 370 F N -1.746 118.212 119.950 0.014 0.000 2.754 370 F HA 0.727 5.253 4.527 -0.000 0.000 0.320 370 F C -0.894 174.911 175.800 0.007 0.000 1.156 370 F CA -1.115 56.891 58.000 0.010 0.000 0.950 370 F CB 1.328 40.333 39.000 0.009 0.000 1.388 370 F HN 0.355 nan 8.300 nan 0.000 0.485 371 T N 1.057 115.737 114.554 0.211 0.000 2.840 371 T HA 0.674 5.024 4.350 -0.000 0.000 0.287 371 T C -1.897 172.939 174.700 0.228 0.000 0.991 371 T CA -0.515 61.647 62.100 0.104 0.000 0.964 371 T CB 1.323 70.220 68.868 0.049 0.000 0.954 371 T HN 0.995 nan 8.240 nan 0.000 0.438 372 L N 4.517 125.862 121.223 0.204 0.000 2.372 372 L HA 0.759 5.099 4.340 -0.000 0.000 0.273 372 L C 0.741 177.666 176.870 0.092 0.000 0.989 372 L CA 1.128 56.078 54.840 0.182 0.000 0.841 372 L CB 1.124 43.346 42.059 0.272 0.000 1.225 372 L HN 1.149 nan 8.230 nan 0.000 0.414 373 G N 2.783 111.620 108.800 0.063 0.000 2.184 373 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.206 373 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.206 373 G C -0.302 174.614 174.900 0.026 0.000 0.995 373 G CA 0.271 45.394 45.100 0.038 0.000 0.651 373 G HN 0.939 nan 8.290 nan 0.000 0.511 374 D N -1.693 118.724 120.400 0.027 0.000 2.752 374 D HA 0.620 5.260 4.640 -0.000 0.000 0.313 374 D C 0.941 177.253 176.300 0.021 0.000 1.225 374 D CA 0.343 54.354 54.000 0.018 0.000 0.976 374 D CB 0.229 41.034 40.800 0.009 0.000 1.443 374 D HN 0.450 nan 8.370 nan 0.000 0.515 375 S N -1.344 114.364 115.700 0.015 0.000 2.540 375 S HA 0.207 4.677 4.470 -0.000 0.000 0.218 375 S C 0.504 175.112 174.600 0.013 0.000 0.977 375 S CA -0.030 58.179 58.200 0.015 0.000 0.918 375 S CB -0.915 62.293 63.200 0.012 0.000 0.806 375 S HN 0.714 nan 8.310 nan 0.000 0.496 376 S N 2.437 118.142 115.700 0.009 0.000 2.568 376 S HA 0.175 4.645 4.470 -0.000 0.000 0.282 376 S C 0.020 174.625 174.600 0.009 0.000 1.338 376 S CA -0.613 57.590 58.200 0.005 0.000 1.045 376 S CB 0.070 63.268 63.200 -0.004 0.000 0.873 376 S HN 0.390 nan 8.310 nan 0.000 0.516 377 N N 3.133 121.838 118.700 0.007 0.000 2.431 377 N HA 0.184 4.924 4.740 -0.000 0.000 0.265 377 N C -1.248 174.266 175.510 0.005 0.000 1.184 377 N CA -2.140 50.917 53.050 0.010 0.000 0.943 377 N CB 0.876 39.369 38.487 0.009 0.000 1.080 377 N HN 0.442 nan 8.380 nan 0.000 0.477 378 P HA -0.057 nan 4.420 nan 0.000 0.222 378 P C -0.002 177.297 177.300 -0.001 0.000 1.147 378 P CA 1.000 64.100 63.100 0.000 0.000 0.790 378 P CB 0.479 32.201 31.700 0.037 0.000 0.780 379 D N -0.582 119.825 120.400 0.011 0.000 2.340 379 D HA 0.006 4.646 4.640 -0.000 0.000 0.220 379 D C 1.026 177.329 176.300 0.006 0.000 1.039 379 D CA 0.600 54.607 54.000 0.011 0.000 0.866 379 D CB 0.250 41.060 40.800 0.017 0.000 0.913 379 D HN 0.244 nan 8.370 nan 0.000 0.523 380 Q N 0.066 119.866 119.800 0.001 0.000 2.141 380 Q HA 0.095 4.435 4.340 -0.000 0.000 0.248 380 Q C -0.084 175.914 176.000 -0.004 0.000 0.834 380 Q CA -0.099 55.704 55.803 0.001 0.000 1.096 380 Q CB 1.102 29.841 28.738 0.002 0.000 1.189 380 Q HN -0.075 nan 8.270 nan 0.000 0.471 381 S N 0.994 116.688 115.700 -0.009 0.000 2.455 381 S HA 0.093 4.563 4.470 -0.000 0.000 0.278 381 S C 1.173 175.772 174.600 -0.002 0.000 1.216 381 S CA -0.160 58.031 58.200 -0.015 0.000 1.055 381 S CB 0.685 63.864 63.200 -0.035 0.000 0.939 381 S HN 0.199 nan 8.310 nan 0.000 0.494 382 E N 4.380 124.580 120.200 0.000 0.000 2.058 382 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 382 E C 1.910 178.522 176.600 0.019 0.000 0.997 382 E CA 1.585 57.990 56.400 0.009 0.000 0.801 382 E CB -0.110 29.594 29.700 0.007 0.000 0.746 382 E HN 0.914 nan 8.360 nan 0.000 0.450 383 K N 0.946 121.355 120.400 0.015 0.000 2.148 383 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 383 K C 2.169 178.804 176.600 0.058 0.000 1.050 383 K CA 0.833 57.138 56.287 0.031 0.000 0.942 383 K CB -0.107 32.399 32.500 0.009 0.000 0.724 383 K HN 0.014 nan 8.250 nan 0.000 0.446 384 L N 1.826 123.068 121.223 0.032 0.000 2.072 384 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 384 L C 2.280 179.211 176.870 0.102 0.000 1.079 384 L CA 1.642 56.518 54.840 0.061 0.000 0.752 384 L CB -0.392 41.670 42.059 0.004 0.000 0.906 384 L HN 0.247 nan 8.230 nan 0.000 0.436 385 Q N -0.829 119.004 119.800 0.055 0.000 2.119 385 Q HA -0.234 4.106 4.340 -0.000 0.000 0.201 385 Q C 2.135 178.158 176.000 0.039 0.000 0.972 385 Q CA 1.712 57.538 55.803 0.038 0.000 0.847 385 Q CB -0.153 28.596 28.738 0.019 0.000 0.903 385 Q HN 0.599 nan 8.270 nan 0.000 0.433 386 E N 0.115 120.348 120.200 0.056 0.000 2.051 386 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 386 E C 1.707 178.348 176.600 0.068 0.000 0.991 386 E CA 0.953 57.385 56.400 0.053 0.000 0.799 386 E CB -0.096 29.642 29.700 0.063 0.000 0.748 386 E HN 0.314 nan 8.360 nan 0.000 0.449 387 F N 1.071 120.999 119.950 -0.038 0.000 2.134 387 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 387 F C 2.645 178.393 175.800 -0.086 0.000 1.097 387 F CA 1.830 59.791 58.000 -0.065 0.000 1.264 387 F CB -0.676 38.277 39.000 -0.078 0.000 1.001 387 F HN -0.008 nan 8.300 nan 0.000 0.479 388 S N -0.335 115.319 115.700 -0.077 0.000 2.370 388 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 388 S C 2.195 176.675 174.600 -0.200 0.000 1.033 388 S CA 1.511 59.609 58.200 -0.170 0.000 1.011 388 S CB -0.636 62.543 63.200 -0.036 0.000 0.852 388 S HN 0.610 nan 8.310 nan 0.000 0.457 389 Q N 0.775 120.500 119.800 -0.125 0.000 2.020 389 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 389 Q C 2.073 177.990 176.000 -0.139 0.000 0.982 389 Q CA 1.601 57.342 55.803 -0.104 0.000 0.838 389 Q CB -0.246 28.458 28.738 -0.057 0.000 0.899 389 Q HN 0.579 nan 8.270 nan 0.000 0.423 390 K N 0.135 120.438 120.400 -0.161 0.000 2.057 390 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 390 K C 2.175 178.633 176.600 -0.237 0.000 1.050 390 K CA 0.880 57.071 56.287 -0.159 0.000 0.935 390 K CB -0.194 32.237 32.500 -0.115 0.000 0.715 390 K HN 0.095 nan 8.250 nan 0.000 0.439 391 L N 1.114 122.088 121.223 -0.415 0.000 2.083 391 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 391 L C 2.121 178.829 176.870 -0.270 0.000 1.083 391 L CA 1.855 56.431 54.840 -0.440 0.000 0.752 391 L CB -1.041 40.566 42.059 -0.753 0.000 0.899 391 L HN 0.206 nan 8.230 nan 0.000 0.433 392 G N -1.453 107.210 108.800 -0.229 0.000 2.440 392 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.218 392 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.218 392 G C 1.414 176.238 174.900 -0.126 0.000 1.154 392 G CA 0.538 45.545 45.100 -0.154 0.000 0.767 392 G HN 0.431 nan 8.290 nan 0.000 0.552 393 Q N 0.176 119.903 119.800 -0.122 0.000 2.084 393 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 393 Q C 2.761 178.702 176.000 -0.098 0.000 0.978 393 Q CA 0.859 56.605 55.803 -0.096 0.000 0.844 393 Q CB -0.292 28.398 28.738 -0.081 0.000 0.898 393 Q HN 0.595 nan 8.270 nan 0.000 0.426 394 I N 0.437 120.938 120.570 -0.115 0.000 2.179 394 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 394 I C 2.317 178.362 176.117 -0.119 0.000 1.088 394 I CA 1.061 62.294 61.300 -0.111 0.000 1.357 394 I CB -0.372 37.560 38.000 -0.113 0.000 1.051 394 I HN 0.106 nan 8.210 nan 0.000 0.409 395 I N 0.573 121.066 120.570 -0.129 0.000 2.264 395 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 395 I C 2.100 178.155 176.117 -0.103 0.000 1.111 395 I CA 1.585 62.812 61.300 -0.122 0.000 1.382 395 I CB -0.331 37.596 38.000 -0.122 0.000 1.060 395 I HN 0.242 nan 8.210 nan 0.000 0.418 396 E N 0.249 120.393 120.200 -0.093 0.000 2.502 396 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 396 E C 1.435 177.990 176.600 -0.075 0.000 1.062 396 E CA 0.537 56.890 56.400 -0.078 0.000 0.867 396 E CB 0.170 29.828 29.700 -0.070 0.000 0.888 396 E HN 0.592 nan 8.360 nan 0.000 0.510 397 G N 1.621 110.370 108.800 -0.085 0.000 2.159 397 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.256 397 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.256 397 G C 0.801 175.656 174.900 -0.074 0.000 0.977 397 G CA 0.502 45.552 45.100 -0.083 0.000 0.652 397 G HN 0.251 nan 8.290 nan 0.000 0.531 398 K N -0.794 119.565 120.400 -0.068 0.000 2.374 398 K HA 0.459 4.779 4.320 -0.000 0.000 0.196 398 K C 0.758 177.326 176.600 -0.053 0.000 1.023 398 K CA 0.359 56.612 56.287 -0.056 0.000 1.103 398 K CB 0.477 32.947 32.500 -0.051 0.000 0.848 398 K HN 0.498 nan 8.250 nan 0.000 0.528 399 M N 1.190 120.753 119.600 -0.061 0.000 2.322 399 M HA 0.259 4.739 4.480 -0.000 0.000 0.286 399 M C -1.778 174.486 176.300 -0.061 0.000 1.111 399 M CA -0.605 54.665 55.300 -0.049 0.000 0.941 399 M CB 1.779 34.352 32.600 -0.045 0.000 1.671 399 M HN -0.235 nan 8.290 nan 0.000 0.470 400 K N 2.675 123.047 120.400 -0.047 0.000 2.174 400 K HA 0.848 5.167 4.320 -0.000 0.000 0.275 400 K C -0.843 175.756 176.600 -0.001 0.000 1.015 400 K CA -0.407 55.834 56.287 -0.076 0.000 0.933 400 K CB 1.715 34.169 32.500 -0.076 0.000 1.025 400 K HN 0.718 nan 8.250 nan 0.000 0.463 401 A N 1.983 124.794 122.820 -0.015 0.000 2.610 401 A HA 0.429 4.749 4.320 -0.000 0.000 0.291 401 A C -1.760 175.855 177.584 0.052 0.000 1.086 401 A CA -0.878 51.203 52.037 0.074 0.000 0.677 401 A CB 0.675 19.729 19.000 0.089 0.000 1.278 401 A HN 0.784 nan 8.150 nan 0.000 0.414 402 H N -0.520 118.681 119.070 0.218 0.000 2.487 402 H HA 0.571 5.127 4.556 -0.000 0.000 0.333 402 H C -1.190 174.282 175.328 0.239 0.000 1.114 402 H CA 0.359 56.536 56.048 0.215 0.000 1.310 402 H CB 1.257 31.092 29.762 0.121 0.000 1.462 402 H HN 0.549 nan 8.280 nan 0.000 0.516 403 F N 4.132 124.182 119.950 0.167 0.000 2.427 403 F HA 0.484 5.011 4.527 -0.000 0.000 0.348 403 F C -1.390 174.475 175.800 0.108 0.000 1.125 403 F CA -0.825 57.244 58.000 0.115 0.000 0.989 403 F CB 0.422 39.457 39.000 0.058 0.000 1.165 403 F HN 0.388 nan 8.300 nan 0.000 0.442 404 I N 7.347 127.682 120.570 -0.391 0.000 2.406 404 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 404 I C -0.744 175.084 176.117 -0.481 0.000 0.999 404 I CA -0.664 60.454 61.300 -0.304 0.000 1.124 404 I CB 1.935 39.858 38.000 -0.128 0.000 1.289 404 I HN 0.533 nan 8.210 nan 0.000 0.441 405 M N 5.827 125.222 119.600 -0.342 0.000 2.167 405 M HA 0.346 4.825 4.480 -0.000 0.000 0.333 405 M C -0.694 175.564 176.300 -0.069 0.000 1.030 405 M CA -0.167 54.997 55.300 -0.227 0.000 0.963 405 M CB 1.487 33.996 32.600 -0.151 0.000 1.589 405 M HN 0.496 nan 8.290 nan 0.000 0.431 406 N N 1.922 120.602 118.700 -0.033 0.000 2.491 406 N HA 0.248 4.988 4.740 -0.000 0.000 0.274 406 N C -1.888 173.670 175.510 0.081 0.000 1.023 406 N CA -0.409 52.674 53.050 0.055 0.000 0.902 406 N CB 1.079 39.588 38.487 0.037 0.000 1.267 406 N HN 0.536 nan 8.380 nan 0.000 0.503 407 D N 4.598 125.063 120.400 0.107 0.000 2.469 407 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 407 D C -1.834 174.493 176.300 0.045 0.000 1.173 407 D CA -2.248 51.797 54.000 0.076 0.000 0.882 407 D CB 2.007 42.846 40.800 0.064 0.000 1.129 407 D HN 0.339 nan 8.370 nan 0.000 0.549 408 P HA -0.046 nan 4.420 nan 0.000 0.225 408 P C 0.715 177.968 177.300 -0.079 0.000 1.148 408 P CA 0.488 63.593 63.100 0.008 0.000 0.779 408 P CB 0.386 32.157 31.700 0.118 0.000 0.780 409 A N -0.613 122.190 122.820 -0.029 0.000 2.267 409 A HA 0.484 4.804 4.320 -0.000 0.000 0.213 409 A C 1.652 179.227 177.584 -0.015 0.000 1.192 409 A CA 0.588 52.612 52.037 -0.022 0.000 0.851 409 A CB -1.007 17.998 19.000 0.009 0.000 0.881 409 A HN 0.212 nan 8.150 nan 0.000 0.494 410 G N 0.276 109.070 108.800 -0.011 0.000 2.225 410 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.267 410 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.267 410 G C 0.277 175.262 174.900 0.141 0.000 1.024 410 G CA 0.480 45.604 45.100 0.039 0.000 0.784 410 G HN 0.446 nan 8.290 nan 0.000 0.507 411 N N 0.129 118.923 118.700 0.156 0.000 2.276 411 N HA 0.201 4.941 4.740 -0.000 0.000 0.212 411 N C 0.321 176.034 175.510 0.337 0.000 1.127 411 N CA 0.491 53.686 53.050 0.242 0.000 0.834 411 N CB 0.594 39.169 38.487 0.147 0.000 1.014 411 N HN 0.394 nan 8.380 nan 0.000 0.491 412 S N -0.109 115.770 115.700 0.297 0.000 2.621 412 S HA 0.472 4.942 4.470 -0.000 0.000 0.302 412 S C -1.162 173.480 174.600 0.070 0.000 1.093 412 S CA -0.545 57.757 58.200 0.169 0.000 1.017 412 S CB 1.981 65.241 63.200 0.100 0.000 1.077 412 S HN 0.275 nan 8.310 nan 0.000 0.517 413 Y N 1.549 121.658 120.300 -0.319 0.000 2.457 413 Y HA 0.716 5.266 4.550 -0.000 0.000 0.343 413 Y C -1.845 173.915 175.900 -0.233 0.000 0.994 413 Y CA -1.178 56.600 58.100 -0.536 0.000 1.031 413 Y CB 1.076 38.836 38.460 -1.166 0.000 1.246 413 Y HN 0.548 nan 8.280 nan 0.000 0.449 414 L N 5.819 126.594 121.223 -0.746 0.000 2.381 414 L HA 0.459 4.799 4.340 -0.000 0.000 0.274 414 L C -0.692 175.618 176.870 -0.933 0.000 0.988 414 L CA -0.504 53.939 54.840 -0.662 0.000 0.824 414 L CB 1.925 43.858 42.059 -0.210 0.000 1.263 414 L HN 0.793 nan 8.230 nan 0.000 0.410 415 Q N 3.124 122.438 119.800 -0.810 0.000 2.300 415 Q HA 0.016 4.356 4.340 -0.000 0.000 0.280 415 Q C -0.479 175.373 176.000 -0.247 0.000 1.033 415 Q CA 0.203 55.714 55.803 -0.487 0.000 0.903 415 Q CB 0.469 29.105 28.738 -0.170 0.000 1.195 415 Q HN 0.668 nan 8.270 nan 0.000 0.386 416 N N 3.433 122.044 118.700 -0.148 0.000 2.437 416 N HA 0.026 4.766 4.740 -0.000 0.000 0.243 416 N C 0.388 175.861 175.510 -0.061 0.000 1.041 416 N CA -0.280 52.739 53.050 -0.051 0.000 0.940 416 N CB 1.309 39.793 38.487 -0.005 0.000 1.133 416 N HN 0.501 nan 8.380 nan 0.000 0.506 417 V N 2.340 122.218 119.914 -0.060 0.000 3.305 417 V HA 0.008 4.128 4.120 -0.000 0.000 0.269 417 V C 0.542 176.481 176.094 -0.258 0.000 1.157 417 V CA 1.117 63.314 62.300 -0.172 0.000 1.157 417 V CB -1.400 30.278 31.823 -0.241 0.000 0.772 417 V HN 0.549 nan 8.190 nan 0.000 0.498 418 Y N 1.082 121.347 120.300 -0.058 0.000 2.458 418 Y HA 0.702 5.251 4.550 -0.000 0.000 0.256 418 Y C 1.848 177.723 175.900 -0.042 0.000 1.159 418 Y CA -0.217 57.861 58.100 -0.036 0.000 1.261 418 Y CB -0.172 38.276 38.460 -0.020 0.000 1.119 418 Y HN 0.298 nan 8.280 nan 0.000 0.524 419 A N 2.364 125.196 122.820 0.019 0.000 2.587 419 A HA -0.004 4.316 4.320 -0.000 0.000 0.235 419 A C -1.055 176.556 177.584 0.046 0.000 1.044 419 A CA -0.643 51.361 52.037 -0.055 0.000 0.754 419 A CB -0.132 18.604 19.000 -0.441 0.000 0.968 419 A HN 0.246 nan 8.150 nan 0.000 0.509 420 P HA 0.046 nan 4.420 nan 0.000 0.245 420 P C -0.038 177.325 177.300 0.105 0.000 1.206 420 P CA 0.327 63.512 63.100 0.142 0.000 0.781 420 P CB 0.235 32.034 31.700 0.165 0.000 0.994 421 E N 1.104 121.367 120.200 0.104 0.000 2.392 421 E HA 0.093 4.443 4.350 -0.000 0.000 0.256 421 E C -0.071 176.572 176.600 0.071 0.000 1.145 421 E CA -0.081 56.370 56.400 0.085 0.000 0.929 421 E CB 0.373 30.131 29.700 0.096 0.000 0.998 421 E HN 0.123 nan 8.360 nan 0.000 0.442 422 D N 1.144 121.553 120.400 0.015 0.000 2.345 422 D HA 0.048 4.687 4.640 -0.000 0.000 0.247 422 D C -0.261 175.971 176.300 -0.112 0.000 1.108 422 D CA 0.039 54.029 54.000 -0.016 0.000 0.894 422 D CB 0.626 41.409 40.800 -0.028 0.000 1.203 422 D HN 0.182 nan 8.370 nan 0.000 0.430 423 D N 1.942 122.303 120.400 -0.065 0.000 2.316 423 D HA 0.101 4.741 4.640 -0.000 0.000 0.245 423 D C -1.544 174.660 176.300 -0.161 0.000 1.171 423 D CA -1.926 51.991 54.000 -0.139 0.000 0.856 423 D CB 1.564 42.431 40.800 0.112 0.000 1.090 423 D HN 0.026 nan 8.370 nan 0.000 0.476 424 P HA -0.100 nan 4.420 nan 0.000 0.222 424 P C 0.471 177.752 177.300 -0.031 0.000 1.147 424 P CA 0.876 63.891 63.100 -0.142 0.000 0.790 424 P CB 0.595 32.191 31.700 -0.174 0.000 0.780 425 E N -1.177 119.026 120.200 0.005 0.000 2.481 425 E HA 0.178 4.528 4.350 -0.000 0.000 0.198 425 E C 0.732 177.397 176.600 0.108 0.000 1.027 425 E CA -0.067 56.385 56.400 0.088 0.000 0.900 425 E CB 0.299 30.054 29.700 0.091 0.000 0.993 425 E HN 0.348 nan 8.360 nan 0.000 0.482 426 M N 1.830 121.473 119.600 0.073 0.000 2.253 426 M HA 0.230 4.710 4.480 -0.000 0.000 0.314 426 M C -1.468 174.869 176.300 0.061 0.000 1.019 426 M CA -0.526 54.822 55.300 0.079 0.000 0.932 426 M CB 1.235 33.875 32.600 0.067 0.000 1.606 426 M HN -0.246 nan 8.290 nan 0.000 0.430 427 K N 3.993 124.435 120.400 0.070 0.000 2.376 427 K HA 0.681 5.001 4.320 -0.000 0.000 0.257 427 K C -1.564 175.072 176.600 0.060 0.000 0.939 427 K CA -0.982 55.338 56.287 0.055 0.000 0.809 427 K CB 2.095 34.623 32.500 0.046 0.000 1.121 427 K HN 0.414 nan 8.250 nan 0.000 0.425 428 V N 2.881 122.832 119.914 0.061 0.000 2.384 428 V HA 0.232 4.352 4.120 -0.000 0.000 0.287 428 V C -0.503 175.637 176.094 0.077 0.000 1.020 428 V CA -0.722 61.622 62.300 0.073 0.000 0.850 428 V CB 1.140 33.011 31.823 0.081 0.000 0.987 428 V HN 0.799 nan 8.190 nan 0.000 0.436 429 E N 4.750 125.007 120.200 0.095 0.000 2.179 429 E HA 0.610 4.959 4.350 -0.000 0.000 0.275 429 E C -0.829 175.863 176.600 0.153 0.000 0.945 429 E CA -0.976 55.493 56.400 0.115 0.000 0.792 429 E CB 1.886 31.657 29.700 0.117 0.000 1.125 429 E HN 0.418 nan 8.360 nan 0.000 0.397 430 R N 2.084 122.661 120.500 0.128 0.000 2.604 430 R HA 0.507 4.847 4.340 -0.000 0.000 0.287 430 R C -0.839 175.558 176.300 0.162 0.000 0.970 430 R CA -0.873 55.276 56.100 0.083 0.000 0.946 430 R CB 0.834 31.152 30.300 0.029 0.000 1.127 430 R HN 0.660 nan 8.270 nan 0.000 0.473 431 Y N -1.944 118.372 120.300 0.028 0.000 2.624 431 Y HA 0.557 5.107 4.550 -0.000 0.000 0.334 431 Y C -1.127 174.789 175.900 0.027 0.000 1.155 431 Y CA -1.525 56.589 58.100 0.024 0.000 1.046 431 Y CB 1.240 39.712 38.460 0.021 0.000 1.316 431 Y HN 0.321 nan 8.280 nan 0.000 0.457 432 K N 2.298 122.809 120.400 0.185 0.000 2.213 432 K HA 0.404 4.724 4.320 -0.000 0.000 0.270 432 K C -0.937 175.796 176.600 0.222 0.000 1.002 432 K CA -0.757 55.589 56.287 0.098 0.000 0.868 432 K CB 1.064 33.608 32.500 0.074 0.000 1.093 432 K HN 0.750 nan 8.250 nan 0.000 0.454 433 R N 3.425 124.017 120.500 0.153 0.000 2.196 433 R HA 0.141 4.481 4.340 -0.000 0.000 0.340 433 R C -0.194 176.185 176.300 0.132 0.000 1.043 433 R CA 0.256 56.479 56.100 0.205 0.000 0.883 433 R CB 0.405 30.817 30.300 0.186 0.000 1.078 433 R HN 0.970 nan 8.270 nan 0.000 0.462 434 T N 0.967 115.616 114.554 0.158 0.000 3.001 434 T HA 0.162 4.512 4.350 -0.000 0.000 0.251 434 T C 0.159 174.984 174.700 0.208 0.000 1.040 434 T CA -0.105 62.082 62.100 0.144 0.000 0.985 434 T CB 0.107 69.050 68.868 0.125 0.000 1.011 434 T HN 0.333 nan 8.240 nan 0.000 0.509 435 F N 2.209 122.182 119.950 0.038 0.000 2.539 435 F HA 0.622 5.149 4.527 -0.000 0.000 0.318 435 F C -1.929 173.887 175.800 0.028 0.000 1.135 435 F CA -1.634 56.382 58.000 0.026 0.000 0.915 435 F CB 1.980 40.991 39.000 0.018 0.000 1.176 435 F HN -0.085 nan 8.300 nan 0.000 0.440 436 D N 4.876 124.870 120.400 -0.678 0.000 2.440 436 D HA 0.173 4.812 4.640 -0.000 0.000 0.239 436 D C 0.613 176.330 176.300 -0.972 0.000 1.084 436 D CA -0.330 53.302 54.000 -0.612 0.000 0.843 436 D CB 1.622 42.256 40.800 -0.277 0.000 1.097 436 D HN 0.762 nan 8.370 nan 0.000 0.531 437 Q N 2.787 122.060 119.800 -0.879 0.000 2.364 437 Q HA -0.102 4.238 4.340 -0.000 0.000 0.207 437 Q C 0.295 176.147 176.000 -0.246 0.000 0.970 437 Q CA 0.862 56.335 55.803 -0.551 0.000 0.888 437 Q CB -0.021 28.623 28.738 -0.157 0.000 0.951 437 Q HN 0.267 nan 8.270 nan 0.000 0.469 438 N N 0.706 119.278 118.700 -0.213 0.000 2.467 438 N HA 0.012 4.752 4.740 -0.000 0.000 0.184 438 N C -0.810 174.638 175.510 -0.103 0.000 1.106 438 N CA 0.662 53.642 53.050 -0.117 0.000 0.892 438 N CB 0.364 38.798 38.487 -0.088 0.000 0.969 438 N HN 0.278 nan 8.380 nan 0.000 0.454 439 E N -0.165 119.946 120.200 -0.148 0.000 7.507 439 E HA -0.076 4.274 4.350 -0.000 0.000 0.203 439 E C -1.134 175.415 176.600 -0.085 0.000 0.885 439 E CA 0.080 56.423 56.400 -0.095 0.000 1.679 439 E CB -0.778 28.895 29.700 -0.045 0.000 0.894 439 E HN 0.384 nan 8.360 nan 0.000 0.263 440 E N 0.000 120.151 120.200 -0.082 0.000 2.725 440 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 440 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 440 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440