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 3hlk_1_B DATA FIRST_RESID 57 DATA SEQUENCE IRVPARXAAT LILEPAGRCC WDEPVRIAVR GLAPEQPVTL RASLRDEKGA DATA SEQUENCE LFQAHARYRA DTLGELDLER APALGGSFAG LEPXGLLWAL EPEKPLVRLV DATA SEQUENCE KRDVRTPLAV ELEVLDGHDP DPGRLLCQTR HERYFLPPGV RREPVRVGRV DATA SEQUENCE RGTLFLPPEP GPFPGIVDXF GTGGGLLEYR ASLLAGKGFA VXALAYYNYE DATA SEQUENCE DLPKTXETLH LEYFEEAXNY LLSHPEVKGP GVGLLGISKG GELCLSXASF DATA SEQUENCE LKGITAAVVI NGSVANVGGT LRYKGETLPP VGVNRNRIKV TKDGYADIVD DATA SEQUENCE VLNSPLEGPD QKSFIPVERA ESTFLFLVGQ DDHNWKSEFY ANEACKRLQA DATA SEQUENCE HGRRKPQIIC YPETGHYIEP PYFPLCRASL XXXXXSPIIW GGEPRAHAXA DATA SEQUENCE QVDAWKQLQT FFHKHL 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 57 I HA 0.000 nan 4.170 nan 0.000 0.288 57 I C 0.000 176.116 176.117 -0.002 0.000 1.063 57 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 57 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 58 R N 4.900 125.399 120.500 -0.002 0.000 2.351 58 R HA 0.512 4.852 4.340 0.001 0.000 0.318 58 R C -0.082 176.217 176.300 -0.002 0.000 1.055 58 R CA -0.512 55.587 56.100 -0.002 0.000 0.968 58 R CB 0.971 31.269 30.300 -0.002 0.000 0.974 58 R HN 0.631 nan 8.270 nan 0.000 0.439 59 V N 1.059 120.971 119.914 -0.002 0.000 2.999 59 V HA 0.212 4.332 4.120 0.001 0.000 0.307 59 V C -1.457 174.636 176.094 -0.002 0.000 1.084 59 V CA -1.595 60.704 62.300 -0.002 0.000 1.155 59 V CB -0.362 31.459 31.823 -0.002 0.000 0.975 59 V HN 0.790 nan 8.190 nan 0.000 0.490 60 P HA 0.262 nan 4.420 nan 0.000 0.269 60 P C 0.012 177.310 177.300 -0.003 0.000 1.217 60 P CA 0.089 63.188 63.100 -0.003 0.000 0.783 60 P CB 0.301 31.999 31.700 -0.002 0.000 0.898 61 A N 2.893 125.711 122.820 -0.004 0.000 2.492 61 A HA 0.081 4.401 4.320 0.001 0.000 0.236 61 A C 0.872 178.453 177.584 -0.004 0.000 1.078 61 A CA -0.115 51.919 52.037 -0.004 0.000 0.773 61 A CB -0.217 18.780 19.000 -0.004 0.000 1.023 61 A HN 0.532 nan 8.150 nan 0.000 0.504 65 A N 0.238 123.051 122.820 -0.011 0.000 2.520 65 A HA 0.583 4.904 4.320 0.001 0.000 0.235 65 A C 0.583 178.157 177.584 -0.016 0.000 1.065 65 A CA 1.070 53.098 52.037 -0.015 0.000 0.764 65 A CB -0.068 18.922 19.000 -0.017 0.000 1.002 65 A HN 2.180 nan 8.150 nan 0.000 0.502 66 T N 1.947 116.489 114.554 -0.020 0.000 2.863 66 T HA 0.577 4.928 4.350 0.001 0.000 0.285 66 T C -0.643 174.038 174.700 -0.031 0.000 1.009 66 T CA -0.532 61.555 62.100 -0.021 0.000 0.989 66 T CB 0.292 69.150 68.868 -0.018 0.000 1.004 66 T HN 0.512 nan 8.240 nan 0.000 0.455 67 L N 4.702 125.906 121.223 -0.032 0.000 2.325 67 L HA 0.718 5.058 4.340 0.001 0.000 0.279 67 L C -0.364 176.479 176.870 -0.045 0.000 1.054 67 L CA -0.927 53.885 54.840 -0.046 0.000 0.804 67 L CB 1.597 43.627 42.059 -0.048 0.000 1.200 67 L HN 0.654 nan 8.230 nan 0.000 0.436 68 I N 3.365 123.899 120.570 -0.059 0.000 2.569 68 I HA 0.444 4.614 4.170 0.001 0.000 0.290 68 I C -1.487 174.582 176.117 -0.080 0.000 1.088 68 I CA -0.412 60.855 61.300 -0.056 0.000 1.047 68 I CB 1.696 39.669 38.000 -0.044 0.000 1.237 68 I HN 0.431 nan 8.210 nan 0.000 0.421 69 L N 7.017 128.192 121.223 -0.080 0.000 2.365 69 L HA 0.597 4.938 4.340 0.001 0.000 0.273 69 L C -0.600 176.225 176.870 -0.075 0.000 1.000 69 L CA -0.375 54.396 54.840 -0.115 0.000 0.819 69 L CB 1.853 43.812 42.059 -0.167 0.000 1.284 69 L HN 0.509 nan 8.230 nan 0.000 0.418 70 E N 4.225 124.377 120.200 -0.080 0.000 2.224 70 E HA 0.468 4.818 4.350 0.001 0.000 0.265 70 E C -2.628 173.944 176.600 -0.046 0.000 0.878 70 E CA -2.006 54.366 56.400 -0.047 0.000 0.759 70 E CB 2.390 32.067 29.700 -0.039 0.000 1.164 70 E HN 0.216 nan 8.360 nan 0.000 0.414 71 P HA 0.110 nan 4.420 nan 0.000 0.275 71 P C -0.218 177.090 177.300 0.012 0.000 1.228 71 P CA 0.000 63.100 63.100 0.000 0.000 0.786 71 P CB 1.530 33.238 31.700 0.013 0.000 0.927 72 A N 2.826 125.653 122.820 0.012 0.000 2.016 72 A HA 0.196 4.516 4.320 0.001 0.000 0.217 72 A C 1.451 179.065 177.584 0.050 0.000 1.162 72 A CA 1.474 53.524 52.037 0.022 0.000 0.662 72 A CB -1.012 17.994 19.000 0.010 0.000 0.812 72 A HN 0.632 nan 8.150 nan 0.000 0.450 73 G N -0.889 107.937 108.800 0.043 0.000 2.714 73 G HA2 0.365 4.326 3.960 0.001 0.000 0.197 73 G HA3 0.365 4.326 3.960 0.001 0.000 0.197 73 G C 0.057 174.996 174.900 0.065 0.000 1.449 73 G CA -0.855 44.272 45.100 0.046 0.000 1.065 73 G HN 0.347 nan 8.290 nan 0.000 0.575 74 R N -0.601 119.907 120.500 0.014 0.000 2.507 74 R HA 0.146 4.486 4.340 0.001 0.000 0.341 74 R C -0.660 175.665 176.300 0.042 0.000 0.960 74 R CA -0.099 55.984 56.100 -0.028 0.000 1.032 74 R CB -0.656 29.502 30.300 -0.237 0.000 0.933 74 R HN 0.312 nan 8.270 nan 0.000 0.418 75 C N 5.903 125.295 119.300 0.153 0.000 2.329 75 C HA 0.459 4.919 4.460 0.001 0.000 0.329 75 C C 0.418 175.484 174.990 0.125 0.000 1.275 75 C CA -0.834 58.255 59.018 0.117 0.000 1.726 75 C CB -0.031 27.798 27.740 0.147 0.000 2.291 75 C HN 0.898 nan 8.230 nan 0.000 0.514 76 C N 5.390 124.733 119.300 0.072 0.000 2.459 76 C HA 0.214 4.674 4.460 0.001 0.000 0.374 76 C C 1.695 176.648 174.990 -0.061 0.000 1.241 76 C CA -0.418 58.627 59.018 0.046 0.000 2.352 76 C CB 0.560 28.348 27.740 0.081 0.000 2.490 76 C HN 1.077 nan 8.230 nan 0.000 0.583 77 W N 2.374 123.428 121.300 -0.409 0.000 2.325 77 W HA -0.144 4.517 4.660 0.001 0.000 0.299 77 W C 1.494 177.893 176.519 -0.200 0.000 1.215 77 W CA 2.348 59.373 57.345 -0.535 0.000 1.244 77 W CB -0.136 28.598 29.460 -1.211 0.000 1.140 77 W HN 0.902 nan 8.180 nan 0.000 0.523 78 D N -0.458 119.925 120.400 -0.027 0.000 2.328 78 D HA -0.057 4.583 4.640 0.001 0.000 0.226 78 D C 0.128 176.539 176.300 0.184 0.000 1.066 78 D CA 0.154 54.170 54.000 0.026 0.000 0.861 78 D CB -0.544 40.236 40.800 -0.034 0.000 0.912 78 D HN 0.283 nan 8.370 nan 0.000 0.521 79 E N 1.609 121.863 120.200 0.090 0.000 2.171 79 E HA 0.315 4.666 4.350 0.001 0.000 0.271 79 E C -2.571 174.009 176.600 -0.033 0.000 0.916 79 E CA -2.371 54.084 56.400 0.092 0.000 0.774 79 E CB 1.925 31.667 29.700 0.069 0.000 1.128 79 E HN -0.142 nan 8.360 nan 0.000 0.403 80 P HA 0.024 nan 4.420 nan 0.000 0.271 80 P C -0.902 176.327 177.300 -0.120 0.000 1.218 80 P CA -0.323 62.698 63.100 -0.131 0.000 0.780 80 P CB 1.246 32.942 31.700 -0.007 0.000 0.901 81 V N 3.445 123.246 119.914 -0.189 0.000 2.735 81 V HA 0.469 4.590 4.120 0.001 0.000 0.310 81 V C -0.256 175.734 176.094 -0.172 0.000 1.061 81 V CA -1.159 61.037 62.300 -0.173 0.000 0.913 81 V CB 1.986 33.657 31.823 -0.254 0.000 1.005 81 V HN 0.524 nan 8.190 nan 0.000 0.428 82 R N 5.692 126.111 120.500 -0.135 0.000 2.229 82 R HA 0.612 4.953 4.340 0.001 0.000 0.332 82 R C -1.169 175.047 176.300 -0.140 0.000 0.989 82 R CA -0.469 55.563 56.100 -0.114 0.000 0.842 82 R CB 0.938 31.195 30.300 -0.072 0.000 1.119 82 R HN 0.747 nan 8.270 nan 0.000 0.456 83 I N 3.625 124.104 120.570 -0.153 0.000 2.359 83 I HA 0.459 4.629 4.170 0.001 0.000 0.294 83 I C -0.187 175.849 176.117 -0.136 0.000 0.987 83 I CA -0.376 60.826 61.300 -0.163 0.000 1.225 83 I CB 1.946 39.833 38.000 -0.188 0.000 1.366 83 I HN 0.695 nan 8.210 nan 0.000 0.466 84 A N 5.890 128.640 122.820 -0.117 0.000 2.475 84 A HA 0.849 5.169 4.320 0.001 0.000 0.301 84 A C -1.136 176.392 177.584 -0.093 0.000 1.059 84 A CA -0.544 51.432 52.037 -0.103 0.000 0.710 84 A CB 1.683 20.639 19.000 -0.074 0.000 1.288 84 A HN 0.387 nan 8.150 nan 0.000 0.408 85 V N 1.850 121.708 119.914 -0.093 0.000 2.513 85 V HA 0.634 4.754 4.120 0.001 0.000 0.299 85 V C 0.141 176.203 176.094 -0.053 0.000 1.035 85 V CA -0.537 61.720 62.300 -0.072 0.000 0.889 85 V CB 1.490 33.266 31.823 -0.079 0.000 0.988 85 V HN 0.974 nan 8.190 nan 0.000 0.440 86 R N 1.727 122.203 120.500 -0.040 0.000 2.854 86 R HA 0.713 5.054 4.340 0.001 0.000 0.271 86 R C 0.776 177.062 176.300 -0.023 0.000 0.994 86 R CA -0.163 55.919 56.100 -0.029 0.000 0.945 86 R CB 1.866 32.151 30.300 -0.025 0.000 1.194 86 R HN 1.062 nan 8.270 nan 0.000 0.476 87 G N 0.908 109.697 108.800 -0.018 0.000 2.136 87 G HA2 -0.233 3.727 3.960 0.001 0.000 0.242 87 G HA3 -0.233 3.727 3.960 0.001 0.000 0.242 87 G C -0.075 174.816 174.900 -0.015 0.000 0.989 87 G CA -0.130 44.961 45.100 -0.015 0.000 0.682 87 G HN 0.278 nan 8.290 nan 0.000 0.522 88 L N 0.034 121.248 121.223 -0.016 0.000 2.479 88 L HA 0.723 5.064 4.340 0.001 0.000 0.249 88 L C 1.363 178.225 176.870 -0.012 0.000 1.178 88 L CA -0.477 54.355 54.840 -0.014 0.000 0.811 88 L CB 0.649 42.700 42.059 -0.015 0.000 1.187 88 L HN 0.312 nan 8.230 nan 0.000 0.480 89 A N 0.818 123.630 122.820 -0.013 0.000 2.332 89 A HA 0.457 4.777 4.320 0.001 0.000 0.258 89 A C -2.335 175.243 177.584 -0.010 0.000 1.087 89 A CA -1.264 50.765 52.037 -0.012 0.000 0.802 89 A CB -0.464 18.527 19.000 -0.015 0.000 1.042 89 A HN 0.406 nan 8.150 nan 0.000 0.489 90 P HA 0.158 nan 4.420 nan 0.000 0.263 90 P C -0.317 176.980 177.300 -0.006 0.000 1.195 90 P CA 0.571 63.668 63.100 -0.005 0.000 0.762 90 P CB 0.134 31.831 31.700 -0.004 0.000 0.799 91 E N -0.576 119.624 120.200 -0.000 0.000 3.170 91 E HA -0.307 4.043 4.350 0.001 0.000 0.284 91 E C 0.135 176.728 176.600 -0.012 0.000 0.967 91 E CA 0.402 56.803 56.400 0.002 0.000 0.919 91 E CB -1.447 28.254 29.700 0.001 0.000 1.469 91 E HN 0.611 nan 8.360 nan 0.000 0.444 92 Q N 1.398 121.188 119.800 -0.016 0.000 2.274 92 Q HA 0.065 4.406 4.340 0.001 0.000 0.280 92 Q C -2.177 173.792 176.000 -0.050 0.000 1.047 92 Q CA -1.307 54.474 55.803 -0.036 0.000 0.907 92 Q CB 0.680 29.402 28.738 -0.026 0.000 1.171 92 Q HN -0.046 nan 8.270 nan 0.000 0.381 93 P HA 0.046 nan 4.420 nan 0.000 0.281 93 P C -1.071 176.121 177.300 -0.179 0.000 1.252 93 P CA -0.051 62.849 63.100 -0.333 0.000 0.778 93 P CB 0.967 32.205 31.700 -0.769 0.000 0.895 94 V N 0.381 120.348 119.914 0.088 0.000 3.159 94 V HA 0.793 4.914 4.120 0.001 0.000 0.308 94 V C -0.718 175.568 176.094 0.321 0.000 1.190 94 V CA -0.743 61.657 62.300 0.167 0.000 1.037 94 V CB 1.999 33.886 31.823 0.106 0.000 1.060 94 V HN 0.413 nan 8.190 nan 0.000 0.437 95 T N 3.606 118.294 114.554 0.222 0.000 2.824 95 T HA 0.673 5.023 4.350 0.001 0.000 0.282 95 T C -0.564 174.241 174.700 0.175 0.000 0.993 95 T CA -0.375 61.848 62.100 0.205 0.000 0.967 95 T CB 1.200 70.156 68.868 0.147 0.000 0.960 95 T HN 0.696 nan 8.240 nan 0.000 0.441 96 L N 3.082 124.442 121.223 0.229 0.000 2.309 96 L HA 0.670 5.011 4.340 0.001 0.000 0.282 96 L C 0.262 177.227 176.870 0.158 0.000 1.036 96 L CA -0.900 54.032 54.840 0.154 0.000 0.806 96 L CB 1.634 43.768 42.059 0.124 0.000 1.220 96 L HN 0.456 nan 8.230 nan 0.000 0.429 97 R N 2.070 122.636 120.500 0.110 0.000 2.532 97 R HA 0.721 5.062 4.340 0.001 0.000 0.297 97 R C -1.237 175.112 176.300 0.082 0.000 0.984 97 R CA -0.376 55.793 56.100 0.115 0.000 0.884 97 R CB 2.002 32.353 30.300 0.085 0.000 1.182 97 R HN 0.771 nan 8.270 nan 0.000 0.442 98 A N 2.543 125.417 122.820 0.089 0.000 2.317 98 A HA 0.712 5.032 4.320 0.001 0.000 0.327 98 A C -0.987 176.648 177.584 0.085 0.000 1.178 98 A CA -0.522 51.555 52.037 0.068 0.000 0.817 98 A CB 1.589 20.616 19.000 0.046 0.000 1.189 98 A HN 0.686 nan 8.150 nan 0.000 0.489 99 S N 0.769 116.516 115.700 0.079 0.000 2.549 99 S HA 0.783 5.253 4.470 0.001 0.000 0.280 99 S C -1.057 173.603 174.600 0.101 0.000 1.109 99 S CA -0.524 57.732 58.200 0.094 0.000 0.905 99 S CB 1.612 64.854 63.200 0.069 0.000 1.081 99 S HN 0.998 nan 8.310 nan 0.000 0.477 100 L N 1.687 122.993 121.223 0.137 0.000 2.505 100 L HA 0.645 4.986 4.340 0.001 0.000 0.259 100 L C -1.660 175.307 176.870 0.162 0.000 0.952 100 L CA -0.593 54.326 54.840 0.131 0.000 0.840 100 L CB 1.754 43.898 42.059 0.142 0.000 1.358 100 L HN 0.634 nan 8.230 nan 0.000 0.409 101 R N 2.263 122.827 120.500 0.106 0.000 2.514 101 R HA 0.363 4.703 4.340 0.001 0.000 0.301 101 R C -1.016 175.325 176.300 0.069 0.000 0.962 101 R CA -0.772 55.395 56.100 0.112 0.000 0.882 101 R CB 1.730 32.066 30.300 0.061 0.000 1.143 101 R HN 0.735 nan 8.270 nan 0.000 0.452 102 D N 0.945 121.404 120.400 0.098 0.000 2.425 102 D HA -0.027 4.613 4.640 0.001 0.000 0.274 102 D C 0.415 176.697 176.300 -0.030 0.000 1.242 102 D CA -0.279 53.715 54.000 -0.010 0.000 1.060 102 D CB 0.478 41.269 40.800 -0.016 0.000 1.112 102 D HN 0.439 nan 8.370 nan 0.000 0.561 103 E N -1.303 118.852 120.200 -0.075 0.000 2.418 103 E HA -0.062 4.288 4.350 0.001 0.000 0.197 103 E C 1.048 177.626 176.600 -0.037 0.000 1.026 103 E CA 0.589 56.948 56.400 -0.068 0.000 0.862 103 E CB 0.064 29.703 29.700 -0.103 0.000 0.799 103 E HN 0.326 nan 8.360 nan 0.000 0.518 104 K N -0.885 119.505 120.400 -0.017 0.000 2.373 104 K HA 0.125 4.446 4.320 0.001 0.000 0.202 104 K C 0.744 177.348 176.600 0.006 0.000 1.025 104 K CA 0.400 56.684 56.287 -0.006 0.000 1.115 104 K CB 1.237 33.736 32.500 -0.003 0.000 0.858 104 K HN 0.177 nan 8.250 nan 0.000 0.525 105 G N 1.267 110.077 108.800 0.015 0.000 2.176 105 G HA2 -0.310 3.650 3.960 0.001 0.000 0.253 105 G HA3 -0.310 3.650 3.960 0.001 0.000 0.253 105 G C 0.216 175.135 174.900 0.032 0.000 0.979 105 G CA 0.101 45.213 45.100 0.020 0.000 0.641 105 G HN 0.422 nan 8.290 nan 0.000 0.530 106 A N 0.084 122.937 122.820 0.055 0.000 2.488 106 A HA 0.644 4.965 4.320 0.001 0.000 0.249 106 A C 0.404 178.030 177.584 0.070 0.000 1.083 106 A CA 0.224 52.280 52.037 0.031 0.000 0.768 106 A CB 0.630 19.654 19.000 0.042 0.000 1.017 106 A HN 1.498 nan 8.150 nan 0.000 0.496 107 L N 3.018 124.214 121.223 -0.044 0.000 2.331 107 L HA 0.630 4.971 4.340 0.001 0.000 0.278 107 L C -1.012 175.761 176.870 -0.162 0.000 1.106 107 L CA 0.367 55.203 54.840 -0.008 0.000 0.824 107 L CB -0.000 42.041 42.059 -0.029 0.000 1.142 107 L HN 0.534 nan 8.230 nan 0.000 0.443 108 F N 3.576 123.542 119.950 0.026 0.000 2.520 108 F HA 0.601 5.128 4.527 0.000 0.000 0.322 108 F C 0.071 175.900 175.800 0.049 0.000 1.103 108 F CA -0.438 57.587 58.000 0.042 0.000 0.926 108 F CB 1.802 40.834 39.000 0.052 0.000 1.154 108 F HN 0.431 nan 8.300 nan 0.000 0.453 109 Q N 1.833 121.749 119.800 0.193 0.000 2.421 109 Q HA 0.875 5.216 4.340 0.001 0.000 0.280 109 Q C -1.444 174.653 176.000 0.161 0.000 1.085 109 Q CA -1.349 54.545 55.803 0.152 0.000 0.807 109 Q CB 3.149 31.948 28.738 0.101 0.000 1.405 109 Q HN 0.742 nan 8.270 nan 0.000 0.419 110 A N 1.526 124.437 122.820 0.151 0.000 2.539 110 A HA 0.812 5.132 4.320 0.001 0.000 0.296 110 A C -1.647 176.051 177.584 0.189 0.000 1.073 110 A CA -0.615 51.510 52.037 0.147 0.000 0.700 110 A CB 1.570 20.624 19.000 0.090 0.000 1.296 110 A HN 0.813 nan 8.150 nan 0.000 0.405 111 H N -0.580 118.509 119.070 0.031 0.000 2.980 111 H HA 0.887 5.443 4.556 0.000 0.000 0.367 111 H C -1.010 174.223 175.328 -0.158 0.000 1.206 111 H CA -0.568 55.472 56.048 -0.014 0.000 1.126 111 H CB 1.593 31.339 29.762 -0.027 0.000 1.838 111 H HN 1.440 nan 8.280 nan 0.000 0.552 112 A N 2.073 124.756 122.820 -0.227 0.000 2.594 112 A HA 0.585 4.906 4.320 0.001 0.000 0.295 112 A C -0.924 176.408 177.584 -0.421 0.000 1.071 112 A CA -0.993 50.669 52.037 -0.625 0.000 0.685 112 A CB 1.788 20.087 19.000 -1.169 0.000 1.285 112 A HN 0.694 nan 8.150 nan 0.000 0.405 113 R N 0.307 120.441 120.500 -0.609 0.000 2.428 113 R HA 0.677 5.017 4.340 0.001 0.000 0.294 113 R C -1.424 174.514 176.300 -0.604 0.000 1.000 113 R CA -0.114 55.686 56.100 -0.499 0.000 0.960 113 R CB 0.995 30.825 30.300 -0.783 0.000 1.076 113 R HN 0.712 nan 8.270 nan 0.000 0.475 114 Y N -0.075 120.232 120.300 0.012 0.000 2.715 114 Y HA 0.499 5.050 4.550 0.000 0.000 0.331 114 Y C -0.315 175.713 175.900 0.212 0.000 1.197 114 Y CA -1.106 57.036 58.100 0.070 0.000 1.079 114 Y CB 1.893 40.371 38.460 0.030 0.000 1.298 114 Y HN 0.335 nan 8.280 nan 0.000 0.477 115 R N 0.846 121.527 120.500 0.302 0.000 2.574 115 R HA 0.810 5.150 4.340 0.001 0.000 0.288 115 R C -1.113 175.255 176.300 0.113 0.000 1.004 115 R CA -0.728 55.474 56.100 0.171 0.000 0.895 115 R CB 1.556 31.934 30.300 0.130 0.000 1.191 115 R HN 0.876 nan 8.270 nan 0.000 0.444 116 A N 2.728 125.584 122.820 0.061 0.000 2.448 116 A HA 0.120 4.440 4.320 0.001 0.000 0.239 116 A C -0.162 177.438 177.584 0.027 0.000 1.080 116 A CA -0.150 51.904 52.037 0.028 0.000 0.779 116 A CB 0.086 19.090 19.000 0.007 0.000 1.026 116 A HN 0.859 nan 8.150 nan 0.000 0.499 117 D N -0.502 119.909 120.400 0.018 0.000 2.398 117 D HA 0.153 4.793 4.640 0.001 0.000 0.264 117 D C 1.307 177.613 176.300 0.009 0.000 1.263 117 D CA 0.494 54.504 54.000 0.016 0.000 1.037 117 D CB -0.545 40.263 40.800 0.014 0.000 1.101 117 D HN 0.499 nan 8.370 nan 0.000 0.551 118 T N -2.797 111.762 114.554 0.008 0.000 3.072 118 T HA -0.052 4.299 4.350 0.001 0.000 0.266 118 T C 1.382 176.083 174.700 0.001 0.000 1.127 118 T CA 0.261 62.364 62.100 0.005 0.000 1.107 118 T CB -0.200 68.671 68.868 0.005 0.000 0.910 118 T HN 0.169 nan 8.240 nan 0.000 0.513 119 L N 1.050 122.273 121.223 0.000 0.000 2.628 119 L HA 0.486 4.827 4.340 0.001 0.000 0.229 119 L C 1.859 178.725 176.870 -0.006 0.000 1.137 119 L CA 0.275 55.113 54.840 -0.003 0.000 0.909 119 L CB -0.763 41.294 42.059 -0.003 0.000 1.137 119 L HN 0.574 nan 8.230 nan 0.000 0.470 120 G N 0.252 109.049 108.800 -0.005 0.000 2.176 120 G HA2 -0.321 3.639 3.960 0.001 0.000 0.252 120 G HA3 -0.321 3.639 3.960 0.001 0.000 0.252 120 G C 0.332 175.224 174.900 -0.013 0.000 1.024 120 G CA 0.542 45.637 45.100 -0.008 0.000 0.755 120 G HN 0.431 nan 8.290 nan 0.000 0.507 121 E N -0.596 119.597 120.200 -0.013 0.000 2.179 121 E HA 0.639 4.990 4.350 0.001 0.000 0.275 121 E C -0.714 175.870 176.600 -0.026 0.000 0.945 121 E CA -1.153 55.234 56.400 -0.022 0.000 0.792 121 E CB 0.984 30.672 29.700 -0.019 0.000 1.125 121 E HN 0.318 nan 8.360 nan 0.000 0.397 122 L N 5.079 126.271 121.223 -0.051 0.000 2.318 122 L HA 0.413 4.754 4.340 0.001 0.000 0.277 122 L C -1.485 175.318 176.870 -0.111 0.000 1.008 122 L CA -0.334 54.457 54.840 -0.081 0.000 0.846 122 L CB 1.390 43.375 42.059 -0.123 0.000 1.220 122 L HN 0.462 nan 8.230 nan 0.000 0.423 123 D N 4.430 124.780 120.400 -0.083 0.000 2.408 123 D HA 0.239 4.879 4.640 0.001 0.000 0.243 123 D C 0.784 177.040 176.300 -0.073 0.000 1.075 123 D CA -0.352 53.601 54.000 -0.078 0.000 0.832 123 D CB 1.537 42.312 40.800 -0.043 0.000 1.162 123 D HN 0.619 nan 8.370 nan 0.000 0.515 124 L N 2.589 123.751 121.223 -0.102 0.000 2.551 124 L HA 0.032 4.372 4.340 0.001 0.000 0.228 124 L C 1.456 178.335 176.870 0.015 0.000 1.153 124 L CA 0.656 55.459 54.840 -0.061 0.000 0.851 124 L CB 0.016 42.017 42.059 -0.097 0.000 0.959 124 L HN 0.426 nan 8.230 nan 0.000 0.451 125 E N -0.232 119.968 120.200 -0.001 0.000 2.474 125 E HA 0.038 4.388 4.350 0.001 0.000 0.195 125 E C 1.485 178.103 176.600 0.030 0.000 1.039 125 E CA -0.033 56.379 56.400 0.020 0.000 0.881 125 E CB 0.496 30.199 29.700 0.004 0.000 0.970 125 E HN 0.428 nan 8.360 nan 0.000 0.486 126 R N -0.340 120.177 120.500 0.029 0.000 2.492 126 R HA 0.280 4.620 4.340 0.001 0.000 0.219 126 R C 0.180 176.512 176.300 0.054 0.000 0.886 126 R CA 0.110 56.230 56.100 0.034 0.000 1.003 126 R CB 1.199 31.509 30.300 0.017 0.000 1.345 126 R HN -0.117 nan 8.270 nan 0.000 0.631 127 A N 2.785 125.649 122.820 0.073 0.000 2.331 127 A HA 0.571 4.891 4.320 0.001 0.000 0.320 127 A C -2.573 175.130 177.584 0.199 0.000 1.138 127 A CA -1.776 50.333 52.037 0.119 0.000 0.790 127 A CB 0.866 19.936 19.000 0.115 0.000 1.206 127 A HN -0.140 nan 8.150 nan 0.000 0.470 128 P HA 0.412 nan 4.420 nan 0.000 0.284 128 P C -0.081 177.281 177.300 0.103 0.000 1.253 128 P CA -0.063 63.130 63.100 0.155 0.000 0.800 128 P CB 1.292 33.042 31.700 0.083 0.000 0.961 129 A N 3.227 126.036 122.820 -0.018 0.000 2.498 129 A HA 0.154 4.474 4.320 0.001 0.000 0.239 129 A C 1.172 178.511 177.584 -0.409 0.000 1.068 129 A CA -0.067 51.609 52.037 -0.602 0.000 0.766 129 A CB -0.545 18.026 19.000 -0.714 0.000 1.003 129 A HN 0.628 nan 8.150 nan 0.000 0.497 130 L N 1.768 122.686 121.223 -0.509 0.000 2.616 130 L HA 0.413 4.754 4.340 0.001 0.000 0.229 130 L C 1.115 177.789 176.870 -0.326 0.000 1.110 130 L CA 0.680 55.329 54.840 -0.318 0.000 0.884 130 L CB -0.279 41.614 42.059 -0.277 0.000 1.115 130 L HN 1.007 nan 8.230 nan 0.000 0.481 131 G N -1.567 106.961 108.800 -0.454 0.000 2.356 131 G HA2 0.408 4.369 3.960 0.001 0.000 0.300 131 G HA3 0.408 4.369 3.960 0.001 0.000 0.300 131 G C -0.415 174.184 174.900 -0.502 0.000 1.331 131 G CA -0.149 44.724 45.100 -0.379 0.000 0.905 131 G HN 0.262 nan 8.290 nan 0.000 0.587 132 G N -0.885 107.677 108.800 -0.397 0.000 2.541 132 G HA2 0.168 4.128 3.960 0.001 0.000 0.208 132 G HA3 0.168 4.128 3.960 0.001 0.000 0.208 132 G C 1.392 175.983 174.900 -0.515 0.000 1.191 132 G CA 0.814 45.590 45.100 -0.542 0.000 1.217 132 G HN 1.873 nan 8.290 nan 0.000 0.566 133 S N 0.565 115.855 115.700 -0.683 0.000 2.453 133 S HA 0.416 4.886 4.470 0.001 0.000 0.231 133 S C 0.405 175.004 174.600 -0.002 0.000 1.005 133 S CA 2.053 60.107 58.200 -0.243 0.000 0.949 133 S CB -0.518 62.623 63.200 -0.099 0.000 0.774 133 S HN 1.351 nan 8.310 nan 0.000 0.510 134 F N -1.782 118.029 119.950 -0.231 0.000 2.773 134 F HA 0.820 5.347 4.527 0.000 0.000 0.314 134 F C -1.026 174.691 175.800 -0.137 0.000 1.160 134 F CA -1.791 56.136 58.000 -0.123 0.000 0.920 134 F CB 0.699 39.598 39.000 -0.168 0.000 1.323 134 F HN -0.141 nan 8.300 nan 0.000 0.457 135 A N 0.696 123.570 122.820 0.089 0.000 2.515 135 A HA 0.993 5.314 4.320 0.001 0.000 0.296 135 A C -0.008 177.669 177.584 0.156 0.000 1.094 135 A CA -0.523 51.501 52.037 -0.022 0.000 0.718 135 A CB 0.950 19.918 19.000 -0.053 0.000 1.307 135 A HN 2.811 nan 8.150 nan 0.000 0.408 136 G N -1.245 107.609 108.800 0.091 0.000 2.655 136 G HA2 0.321 4.282 3.960 0.001 0.000 0.680 136 G HA3 0.321 4.282 3.960 0.001 0.000 0.680 136 G C -0.764 174.249 174.900 0.188 0.000 1.302 136 G CA -0.246 44.934 45.100 0.135 0.000 0.872 136 G HN 2.021 nan 8.290 nan 0.000 0.540 137 L N 1.069 122.390 121.223 0.163 0.000 2.454 137 L HA 0.574 4.914 4.340 0.001 0.000 0.284 137 L C 0.055 177.043 176.870 0.196 0.000 1.139 137 L CA 0.153 55.095 54.840 0.170 0.000 0.911 137 L CB -0.074 42.057 42.059 0.120 0.000 1.262 137 L HN 0.471 nan 8.230 nan 0.000 0.453 138 E N 5.961 126.309 120.200 0.247 0.000 2.923 138 E HA 0.323 4.673 4.350 0.001 0.000 0.266 138 E C -2.413 174.256 176.600 0.115 0.000 1.157 138 E CA -1.531 54.995 56.400 0.210 0.000 0.795 138 E CB 0.910 30.740 29.700 0.216 0.000 1.454 138 E HN 0.419 nan 8.360 nan 0.000 0.386 142 L N 0.677 121.509 121.223 -0.651 0.000 2.353 142 L HA 0.123 4.463 4.340 0.001 0.000 0.220 142 L C 2.518 179.235 176.870 -0.254 0.000 1.133 142 L CA 0.854 55.574 54.840 -0.200 0.000 0.798 142 L CB -0.163 41.880 42.059 -0.027 0.000 0.922 142 L HN 0.221 nan 8.230 nan 0.000 0.445 143 L N -1.370 119.620 121.223 -0.388 0.000 2.262 143 L HA -0.058 4.282 4.340 0.001 0.000 0.197 143 L C 2.425 179.228 176.870 -0.112 0.000 1.073 143 L CA 0.581 55.259 54.840 -0.270 0.000 0.800 143 L CB -0.515 41.292 42.059 -0.419 0.000 0.987 143 L HN 0.411 nan 8.230 nan 0.000 0.470 144 W N -0.284 120.971 121.300 -0.076 0.000 2.519 144 W HA 0.128 4.788 4.660 0.000 0.000 0.266 144 W C 1.498 178.032 176.519 0.025 0.000 1.253 144 W CA 0.575 57.937 57.345 0.028 0.000 1.274 144 W CB -0.511 28.995 29.460 0.077 0.000 1.114 144 W HN 0.128 nan 8.180 nan 0.000 0.596 145 A N 1.558 124.204 122.820 -0.291 0.000 2.278 145 A HA 0.234 4.554 4.320 0.001 0.000 0.212 145 A C 0.953 178.578 177.584 0.069 0.000 1.213 145 A CA -0.226 51.752 52.037 -0.098 0.000 0.840 145 A CB -0.755 18.026 19.000 -0.365 0.000 0.866 145 A HN 0.233 nan 8.150 nan 0.000 0.489 146 L N 0.965 122.248 121.223 0.100 0.000 2.559 146 L HA 0.044 4.384 4.340 0.001 0.000 0.282 146 L C 0.215 177.259 176.870 0.290 0.000 1.232 146 L CA 0.608 55.566 54.840 0.197 0.000 0.885 146 L CB 0.239 42.430 42.059 0.219 0.000 1.131 146 L HN 0.390 nan 8.230 nan 0.000 0.498 147 E N 4.417 124.780 120.200 0.273 0.000 2.293 147 E HA 0.393 4.744 4.350 0.001 0.000 0.270 147 E C -2.439 174.188 176.600 0.045 0.000 0.879 147 E CA -1.984 54.543 56.400 0.213 0.000 0.756 147 E CB 2.128 31.905 29.700 0.128 0.000 1.208 147 E HN 0.310 nan 8.360 nan 0.000 0.428 148 P HA -0.028 nan 4.420 nan 0.000 0.271 148 P C 0.198 177.302 177.300 -0.326 0.000 1.216 148 P CA 0.199 62.865 63.100 -0.723 0.000 0.776 148 P CB 1.143 32.402 31.700 -0.735 0.000 0.881 149 E N 2.926 122.938 120.200 -0.313 0.000 2.038 149 E HA -0.171 4.179 4.350 0.001 0.000 0.195 149 E C -0.109 176.414 176.600 -0.129 0.000 1.000 149 E CA 1.207 57.512 56.400 -0.159 0.000 0.803 149 E CB 0.034 29.656 29.700 -0.131 0.000 0.750 149 E HN 0.426 nan 8.360 nan 0.000 0.448 150 K N 1.784 122.089 120.400 -0.159 0.000 2.234 150 K HA 0.262 4.582 4.320 0.001 0.000 0.282 150 K C -2.455 174.094 176.600 -0.085 0.000 1.039 150 K CA -1.999 54.228 56.287 -0.099 0.000 0.928 150 K CB 1.412 33.859 32.500 -0.087 0.000 1.039 150 K HN 0.029 nan 8.250 nan 0.000 0.470 151 P HA -0.005 nan 4.420 nan 0.000 0.266 151 P C -0.116 177.197 177.300 0.021 0.000 1.195 151 P CA 0.133 63.238 63.100 0.008 0.000 0.768 151 P CB 0.390 32.113 31.700 0.039 0.000 0.838 152 L N -0.918 120.330 121.223 0.042 0.000 4.950 152 L HA -0.173 4.167 4.340 0.001 0.000 0.413 152 L C -0.011 176.890 176.870 0.052 0.000 1.020 152 L CA -0.009 54.867 54.840 0.062 0.000 1.239 152 L CB -2.126 39.982 42.059 0.081 0.000 2.004 152 L HN 0.154 nan 8.230 nan 0.000 0.658 153 V N 1.240 121.164 119.914 0.017 0.000 2.432 153 V HA 0.297 4.418 4.120 0.001 0.000 0.271 153 V C 0.890 177.060 176.094 0.128 0.000 1.046 153 V CA -0.018 62.298 62.300 0.026 0.000 0.945 153 V CB 1.494 33.273 31.823 -0.073 0.000 0.992 153 V HN 0.195 nan 8.190 nan 0.000 0.471 154 R N 4.028 124.599 120.500 0.117 0.000 2.428 154 R HA 0.487 4.828 4.340 0.001 0.000 0.294 154 R C -0.425 175.974 176.300 0.164 0.000 1.000 154 R CA -0.826 55.334 56.100 0.100 0.000 0.960 154 R CB 1.105 31.345 30.300 -0.101 0.000 1.076 154 R HN 0.695 nan 8.270 nan 0.000 0.475 155 L N 4.499 125.761 121.223 0.065 0.000 2.513 155 L HA 0.089 4.430 4.340 0.001 0.000 0.272 155 L C -0.851 175.905 176.870 -0.190 0.000 1.187 155 L CA -0.085 54.632 54.840 -0.205 0.000 0.895 155 L CB 0.852 42.545 42.059 -0.609 0.000 1.147 155 L HN 0.364 nan 8.230 nan 0.000 0.483 156 V N 5.351 125.173 119.914 -0.152 0.000 2.304 156 V HA 0.290 4.410 4.120 0.001 0.000 0.269 156 V C -0.080 175.853 176.094 -0.268 0.000 1.036 156 V CA -0.514 61.677 62.300 -0.182 0.000 0.840 156 V CB 0.926 32.688 31.823 -0.100 0.000 1.036 156 V HN 0.549 nan 8.190 nan 0.000 0.466 157 K N 4.660 124.830 120.400 -0.383 0.000 2.521 157 K HA 0.512 4.833 4.320 0.001 0.000 0.248 157 K C 0.648 177.023 176.600 -0.375 0.000 0.978 157 K CA -0.277 55.705 56.287 -0.508 0.000 0.947 157 K CB 0.783 32.741 32.500 -0.903 0.000 1.165 157 K HN 0.421 nan 8.250 nan 0.000 0.445 158 R N 0.894 121.245 120.500 -0.248 0.000 2.191 158 R HA 0.113 4.453 4.340 0.001 0.000 0.196 158 R C -0.335 175.902 176.300 -0.104 0.000 0.991 158 R CA -0.041 55.975 56.100 -0.139 0.000 1.075 158 R CB 0.395 30.632 30.300 -0.105 0.000 1.040 158 R HN 0.448 nan 8.270 nan 0.000 0.526 159 D N 2.048 122.374 120.400 -0.124 0.000 2.428 159 D HA 0.033 4.673 4.640 0.001 0.000 0.221 159 D C 1.255 177.514 176.300 -0.069 0.000 1.123 159 D CA -0.178 53.788 54.000 -0.057 0.000 0.869 159 D CB 1.714 42.491 40.800 -0.039 0.000 1.032 159 D HN -0.072 nan 8.370 nan 0.000 0.506 160 V N 2.568 122.489 119.914 0.012 0.000 3.380 160 V HA 0.002 4.123 4.120 0.001 0.000 0.268 160 V C 1.719 177.919 176.094 0.175 0.000 1.168 160 V CA 0.747 63.093 62.300 0.077 0.000 1.156 160 V CB -0.568 31.345 31.823 0.149 0.000 0.785 160 V HN 0.332 nan 8.190 nan 0.000 0.487 161 R N 1.818 122.403 120.500 0.142 0.000 2.236 161 R HA 0.094 4.435 4.340 0.001 0.000 0.208 161 R C 0.931 177.326 176.300 0.159 0.000 1.036 161 R CA 1.104 57.301 56.100 0.161 0.000 1.001 161 R CB -0.268 30.107 30.300 0.125 0.000 0.896 161 R HN 0.761 nan 8.270 nan 0.000 0.464 162 T N -0.563 114.054 114.554 0.106 0.000 2.885 162 T HA 0.445 4.796 4.350 0.001 0.000 0.285 162 T C -2.606 172.113 174.700 0.031 0.000 1.019 162 T CA -2.528 59.612 62.100 0.066 0.000 1.010 162 T CB 2.526 71.402 68.868 0.014 0.000 1.022 162 T HN -0.197 nan 8.240 nan 0.000 0.466 163 P HA 0.305 nan 4.420 nan 0.000 0.274 163 P C -0.624 176.614 177.300 -0.102 0.000 1.246 163 P CA -0.700 62.240 63.100 -0.268 0.000 0.795 163 P CB 0.820 31.977 31.700 -0.904 0.000 1.006 164 L N 0.753 121.974 121.223 -0.003 0.000 2.292 164 L HA 0.468 4.808 4.340 0.001 0.000 0.284 164 L C 0.642 177.487 176.870 -0.042 0.000 1.065 164 L CA -0.785 54.051 54.840 -0.006 0.000 0.806 164 L CB 1.085 43.174 42.059 0.050 0.000 1.175 164 L HN 0.401 nan 8.230 nan 0.000 0.431 165 A N 4.469 127.261 122.820 -0.047 0.000 2.260 165 A HA 0.592 4.913 4.320 0.001 0.000 0.308 165 A C -0.470 177.118 177.584 0.006 0.000 1.254 165 A CA -0.437 51.571 52.037 -0.049 0.000 0.874 165 A CB 0.817 19.792 19.000 -0.041 0.000 1.153 165 A HN 0.427 nan 8.150 nan 0.000 0.527 166 V N 3.199 123.121 119.914 0.013 0.000 2.350 166 V HA 0.284 4.405 4.120 0.001 0.000 0.276 166 V C 0.197 176.328 176.094 0.062 0.000 1.028 166 V CA -0.444 61.890 62.300 0.057 0.000 0.860 166 V CB 1.063 32.929 31.823 0.073 0.000 0.990 166 V HN 1.012 nan 8.190 nan 0.000 0.453 167 E N 6.068 126.299 120.200 0.053 0.000 2.194 167 E HA 0.475 4.825 4.350 0.001 0.000 0.284 167 E C -1.201 175.424 176.600 0.041 0.000 1.035 167 E CA -0.096 56.331 56.400 0.044 0.000 0.836 167 E CB 0.860 30.582 29.700 0.037 0.000 1.070 167 E HN 0.615 nan 8.360 nan 0.000 0.401 168 L N 4.298 125.539 121.223 0.031 0.000 2.313 168 L HA 0.492 4.833 4.340 0.001 0.000 0.283 168 L C -0.074 176.804 176.870 0.013 0.000 1.013 168 L CA -0.626 54.224 54.840 0.017 0.000 0.816 168 L CB 1.619 43.673 42.059 -0.008 0.000 1.236 168 L HN 0.615 nan 8.230 nan 0.000 0.419 169 E N 2.448 122.660 120.200 0.020 0.000 2.222 169 E HA 0.506 4.856 4.350 0.001 0.000 0.267 169 E C -1.314 175.297 176.600 0.019 0.000 0.884 169 E CA -0.764 55.646 56.400 0.018 0.000 0.764 169 E CB 3.137 32.851 29.700 0.023 0.000 1.169 169 E HN 0.197 nan 8.360 nan 0.000 0.413 170 V N 4.594 124.514 119.914 0.010 0.000 2.347 170 V HA 0.347 4.467 4.120 0.001 0.000 0.280 170 V C -0.420 175.686 176.094 0.020 0.000 1.021 170 V CA -0.529 61.779 62.300 0.013 0.000 0.847 170 V CB 0.522 32.340 31.823 -0.009 0.000 0.990 170 V HN 0.501 nan 8.190 nan 0.000 0.444 171 L N 3.252 124.497 121.223 0.038 0.000 2.334 171 L HA 0.594 4.934 4.340 0.001 0.000 0.273 171 L C -0.175 176.717 176.870 0.037 0.000 1.013 171 L CA -0.698 54.161 54.840 0.032 0.000 0.816 171 L CB 1.903 43.982 42.059 0.033 0.000 1.278 171 L HN 0.483 nan 8.230 nan 0.000 0.431 172 D N 1.303 121.715 120.400 0.019 0.000 2.351 172 D HA 0.499 5.139 4.640 0.001 0.000 0.251 172 D C 0.395 176.699 176.300 0.006 0.000 1.137 172 D CA 1.290 55.293 54.000 0.006 0.000 0.879 172 D CB 1.010 41.806 40.800 -0.007 0.000 1.181 172 D HN 0.766 nan 8.370 nan 0.000 0.448 173 G N 3.348 112.135 108.800 -0.022 0.000 2.796 173 G HA2 -0.198 3.763 3.960 0.001 0.000 0.571 173 G HA3 -0.198 3.763 3.960 0.001 0.000 0.571 173 G C 0.115 175.065 174.900 0.083 0.000 1.370 173 G CA -0.256 44.810 45.100 -0.056 0.000 0.856 173 G HN 0.759 nan 8.290 nan 0.000 0.538 174 H N 0.050 119.120 119.070 0.001 0.000 2.674 174 H HA 0.189 4.745 4.556 0.001 0.000 0.274 174 H C 0.076 175.398 175.328 -0.009 0.000 1.121 174 H CA -0.380 55.666 56.048 -0.003 0.000 1.132 174 H CB 0.430 30.186 29.762 -0.010 0.000 1.606 174 H HN 0.419 nan 8.280 nan 0.000 0.558 175 D N 1.203 121.662 120.400 0.097 0.000 2.368 175 D HA -0.016 4.624 4.640 0.001 0.000 0.240 175 D C -1.337 174.971 176.300 0.013 0.000 1.169 175 D CA -1.516 52.509 54.000 0.042 0.000 0.906 175 D CB 0.975 41.787 40.800 0.020 0.000 1.187 175 D HN 0.110 nan 8.370 nan 0.000 0.435 176 P HA -0.086 nan 4.420 nan 0.000 0.218 176 P C -0.033 177.226 177.300 -0.069 0.000 1.148 176 P CA 1.189 64.262 63.100 -0.045 0.000 0.822 176 P CB 0.206 31.885 31.700 -0.034 0.000 0.784 177 D N -2.247 118.128 120.400 -0.042 0.000 2.795 177 D HA 0.203 4.844 4.640 0.001 0.000 0.335 177 D C -2.517 173.767 176.300 -0.027 0.000 1.262 177 D CA -1.865 52.109 54.000 -0.043 0.000 0.885 177 D CB -0.305 40.475 40.800 -0.034 0.000 1.047 177 D HN 0.077 nan 8.370 nan 0.000 0.500 178 P HA 0.244 nan 4.420 nan 0.000 0.267 178 P C 1.143 178.438 177.300 -0.008 0.000 1.209 178 P CA -0.187 62.910 63.100 -0.005 0.000 0.763 178 P CB 1.326 33.031 31.700 0.009 0.000 0.816 179 G N 2.693 111.490 108.800 -0.006 0.000 2.921 179 G HA2 -0.011 3.949 3.960 0.001 0.000 0.213 179 G HA3 -0.011 3.949 3.960 0.001 0.000 0.213 179 G C 0.501 175.399 174.900 -0.004 0.000 1.143 179 G CA -0.078 45.018 45.100 -0.006 0.000 0.764 179 G HN 0.424 nan 8.290 nan 0.000 0.542 180 R N 0.524 121.023 120.500 -0.002 0.000 2.265 180 R HA 0.503 4.844 4.340 0.001 0.000 0.328 180 R C -1.313 174.988 176.300 0.001 0.000 0.969 180 R CA -0.757 55.342 56.100 -0.002 0.000 0.832 180 R CB 0.811 31.108 30.300 -0.004 0.000 1.139 180 R HN 0.071 nan 8.270 nan 0.000 0.457 181 L N 6.209 127.433 121.223 0.001 0.000 2.281 181 L HA 0.237 4.577 4.340 0.001 0.000 0.285 181 L C 0.105 176.975 176.870 0.001 0.000 1.074 181 L CA 0.214 55.056 54.840 0.003 0.000 0.817 181 L CB 1.196 43.257 42.059 0.002 0.000 1.168 181 L HN 0.841 nan 8.230 nan 0.000 0.434 182 L N 4.205 125.428 121.223 0.001 0.000 2.253 182 L HA 0.183 4.523 4.340 0.001 0.000 0.205 182 L C 0.402 177.269 176.870 -0.005 0.000 1.078 182 L CA 0.397 55.235 54.840 -0.003 0.000 0.805 182 L CB -0.079 41.978 42.059 -0.004 0.000 0.963 182 L HN 0.801 nan 8.230 nan 0.000 0.459 183 C N -1.710 117.587 119.300 -0.005 0.000 3.306 183 C HA 0.729 5.189 4.460 0.001 0.000 0.335 183 C C -1.539 173.448 174.990 -0.004 0.000 1.382 183 C CA -0.978 58.036 59.018 -0.006 0.000 1.254 183 C CB 1.234 28.967 27.740 -0.012 0.000 1.555 183 C HN 0.403 nan 8.230 nan 0.000 0.463 184 Q N 0.204 120.002 119.800 -0.003 0.000 2.472 184 Q HA 0.853 5.193 4.340 0.001 0.000 0.281 184 Q C -1.008 174.994 176.000 0.003 0.000 0.997 184 Q CA -0.212 55.592 55.803 0.001 0.000 0.828 184 Q CB 1.677 30.419 28.738 0.007 0.000 1.443 184 Q HN 1.191 nan 8.270 nan 0.000 0.390 185 T N -0.046 114.513 114.554 0.007 0.000 2.821 185 T HA 0.687 5.037 4.350 0.001 0.000 0.306 185 T C -1.569 173.150 174.700 0.032 0.000 1.313 185 T CA -0.777 61.333 62.100 0.016 0.000 1.012 185 T CB 1.361 70.235 68.868 0.009 0.000 1.298 185 T HN 0.627 nan 8.240 nan 0.000 0.502 186 R N 1.987 122.513 120.500 0.043 0.000 2.387 186 R HA 0.395 4.735 4.340 0.001 0.000 0.314 186 R C -0.667 175.689 176.300 0.094 0.000 0.958 186 R CA -0.807 55.325 56.100 0.054 0.000 0.846 186 R CB 1.054 31.373 30.300 0.031 0.000 1.147 186 R HN 0.569 nan 8.270 nan 0.000 0.447 187 H N 3.092 122.150 119.070 -0.019 0.000 2.595 187 H HA 0.212 4.769 4.556 0.001 0.000 0.313 187 H C -0.913 174.394 175.328 -0.034 0.000 1.023 187 H CA -0.531 55.500 56.048 -0.027 0.000 1.218 187 H CB 1.061 30.791 29.762 -0.053 0.000 1.403 187 H HN 0.582 nan 8.280 nan 0.000 0.477 188 E N 4.804 124.832 120.200 -0.287 0.000 2.259 188 E HA 0.229 4.579 4.350 0.001 0.000 0.281 188 E C -0.339 175.944 176.600 -0.527 0.000 1.027 188 E CA -0.486 55.696 56.400 -0.364 0.000 0.838 188 E CB 1.434 30.958 29.700 -0.293 0.000 1.066 188 E HN 0.490 nan 8.360 nan 0.000 0.401 189 R N 2.933 123.176 120.500 -0.428 0.000 2.360 189 R HA 0.282 4.622 4.340 0.001 0.000 0.318 189 R C -1.090 175.067 176.300 -0.239 0.000 0.950 189 R CA -0.623 55.311 56.100 -0.277 0.000 0.837 189 R CB 0.927 31.137 30.300 -0.151 0.000 1.165 189 R HN 0.482 nan 8.270 nan 0.000 0.458 190 Y N 1.201 121.437 120.300 -0.106 0.000 2.335 190 Y HA 0.202 4.752 4.550 0.001 0.000 0.323 190 Y C 0.824 176.627 175.900 -0.162 0.000 1.224 190 Y CA -0.115 57.967 58.100 -0.031 0.000 1.241 190 Y CB 0.807 39.274 38.460 0.012 0.000 1.235 190 Y HN 0.529 nan 8.280 nan 0.000 0.492 191 F N 0.376 120.453 119.950 0.212 0.000 2.724 191 F HA 0.248 4.776 4.527 0.001 0.000 0.306 191 F C -0.157 175.721 175.800 0.129 0.000 1.100 191 F CA -0.060 58.025 58.000 0.141 0.000 1.255 191 F CB 0.618 39.647 39.000 0.047 0.000 1.072 191 F HN 0.192 nan 8.300 nan 0.000 0.589 192 L N 2.748 124.161 121.223 0.317 0.000 2.283 192 L HA 0.504 4.845 4.340 0.001 0.000 0.281 192 L C -2.451 174.518 176.870 0.165 0.000 1.033 192 L CA -2.576 52.400 54.840 0.227 0.000 0.848 192 L CB 0.180 42.388 42.059 0.248 0.000 1.226 192 L HN -0.229 nan 8.230 nan 0.000 0.429 193 P HA 0.112 nan 4.420 nan 0.000 0.269 193 P C -2.569 174.760 177.300 0.049 0.000 1.217 193 P CA -0.834 62.319 63.100 0.088 0.000 0.783 193 P CB -0.289 31.471 31.700 0.101 0.000 0.898 194 P HA -0.016 nan 4.420 nan 0.000 0.262 194 P C 0.823 178.132 177.300 0.015 0.000 1.199 194 P CA 1.005 64.101 63.100 -0.008 0.000 0.763 194 P CB -0.013 31.676 31.700 -0.019 0.000 0.790 195 G N 2.091 110.903 108.800 0.020 0.000 2.179 195 G HA2 -0.238 3.722 3.960 0.001 0.000 0.260 195 G HA3 -0.238 3.722 3.960 0.001 0.000 0.260 195 G C 0.124 175.048 174.900 0.041 0.000 0.977 195 G CA -0.058 45.061 45.100 0.031 0.000 0.641 195 G HN 0.536 nan 8.290 nan 0.000 0.533 196 V N 1.473 121.420 119.914 0.055 0.000 2.572 196 V HA 0.365 4.486 4.120 0.001 0.000 0.291 196 V C 1.051 177.217 176.094 0.120 0.000 1.039 196 V CA 0.174 62.522 62.300 0.080 0.000 1.055 196 V CB 1.013 32.906 31.823 0.116 0.000 0.969 196 V HN 0.400 nan 8.190 nan 0.000 0.482 197 R N 4.244 124.807 120.500 0.105 0.000 2.295 197 R HA 0.481 4.821 4.340 0.001 0.000 0.324 197 R C -0.111 176.224 176.300 0.058 0.000 0.968 197 R CA -0.672 55.478 56.100 0.083 0.000 0.837 197 R CB 1.484 31.816 30.300 0.054 0.000 1.133 197 R HN 0.600 nan 8.270 nan 0.000 0.450 198 R N 2.716 123.230 120.500 0.024 0.000 2.207 198 R HA 0.126 4.466 4.340 0.001 0.000 0.334 198 R C -0.874 175.304 176.300 -0.203 0.000 1.013 198 R CA -0.141 55.833 56.100 -0.211 0.000 0.858 198 R CB 0.772 31.051 30.300 -0.034 0.000 1.094 198 R HN 0.639 nan 8.270 nan 0.000 0.457 199 E N 6.062 126.082 120.200 -0.299 0.000 2.325 199 E HA 0.255 4.605 4.350 0.001 0.000 0.248 199 E C -2.510 174.004 176.600 -0.143 0.000 0.912 199 E CA -2.131 54.187 56.400 -0.137 0.000 0.782 199 E CB 2.148 31.829 29.700 -0.031 0.000 1.264 199 E HN 0.483 nan 8.360 nan 0.000 0.417 200 P HA -0.039 nan 4.420 nan 0.000 0.267 200 P C -0.694 176.579 177.300 -0.046 0.000 1.200 200 P CA -0.100 62.962 63.100 -0.063 0.000 0.772 200 P CB 0.652 32.339 31.700 -0.021 0.000 0.855 201 V N 4.981 124.863 119.914 -0.054 0.000 2.409 201 V HA 0.421 4.541 4.120 0.001 0.000 0.291 201 V C 0.543 176.568 176.094 -0.114 0.000 1.020 201 V CA -0.251 61.968 62.300 -0.135 0.000 0.848 201 V CB 1.337 33.028 31.823 -0.219 0.000 0.990 201 V HN 0.462 nan 8.190 nan 0.000 0.430 202 R N 3.392 123.811 120.500 -0.136 0.000 2.655 202 R HA 0.441 4.781 4.340 0.001 0.000 0.261 202 R C -1.407 174.824 176.300 -0.115 0.000 1.624 202 R CA -0.209 55.836 56.100 -0.092 0.000 1.655 202 R CB 1.763 32.032 30.300 -0.051 0.000 1.356 202 R HN 0.505 nan 8.270 nan 0.000 0.684 203 V N 1.326 121.124 119.914 -0.194 0.000 2.334 203 V HA 0.539 4.659 4.120 0.001 0.000 0.281 203 V C 1.019 177.052 176.094 -0.102 0.000 1.016 203 V CA 0.175 62.376 62.300 -0.165 0.000 0.832 203 V CB 1.026 32.671 31.823 -0.296 0.000 0.999 203 V HN 0.884 nan 8.190 nan 0.000 0.439 204 G N 5.352 114.126 108.800 -0.042 0.000 2.543 204 G HA2 -0.294 3.667 3.960 0.001 0.000 0.286 204 G HA3 -0.294 3.667 3.960 0.001 0.000 0.286 204 G C 1.018 175.922 174.900 0.006 0.000 1.153 204 G CA 0.679 45.771 45.100 -0.013 0.000 0.968 204 G HN 0.581 nan 8.290 nan 0.000 0.544 205 R N 0.055 120.576 120.500 0.036 0.000 2.246 205 R HA 0.267 4.608 4.340 0.001 0.000 0.199 205 R C 0.968 177.392 176.300 0.206 0.000 0.984 205 R CA 0.672 56.843 56.100 0.118 0.000 1.015 205 R CB -0.158 30.253 30.300 0.185 0.000 0.930 205 R HN 0.345 nan 8.270 nan 0.000 0.475 206 V N 3.792 123.739 119.914 0.054 0.000 2.470 206 V HA 0.113 4.234 4.120 0.001 0.000 0.276 206 V C 0.226 176.349 176.094 0.050 0.000 1.040 206 V CA 0.230 62.513 62.300 -0.029 0.000 1.008 206 V CB 1.018 32.678 31.823 -0.271 0.000 0.990 206 V HN 0.125 nan 8.190 nan 0.000 0.477 207 R N 4.025 124.654 120.500 0.215 0.000 2.439 207 R HA 0.783 5.124 4.340 0.001 0.000 0.310 207 R C 0.155 176.574 176.300 0.199 0.000 0.955 207 R CA -0.200 56.025 56.100 0.208 0.000 0.853 207 R CB 1.859 32.334 30.300 0.292 0.000 1.171 207 R HN 0.910 nan 8.270 nan 0.000 0.449 208 G N 0.238 109.114 108.800 0.126 0.000 2.494 208 G HA2 0.383 4.343 3.960 0.001 0.000 0.308 208 G HA3 0.383 4.343 3.960 0.001 0.000 0.308 208 G C -1.488 173.431 174.900 0.032 0.000 1.263 208 G CA -0.306 44.833 45.100 0.065 0.000 0.840 208 G HN 0.286 nan 8.290 nan 0.000 0.479 209 T N 0.490 115.043 114.554 -0.001 0.000 3.011 209 T HA 0.496 4.847 4.350 0.001 0.000 0.303 209 T C -1.239 173.353 174.700 -0.180 0.000 0.997 209 T CA -0.295 61.732 62.100 -0.121 0.000 1.007 209 T CB 1.720 70.501 68.868 -0.144 0.000 1.017 209 T HN 0.686 nan 8.240 nan 0.000 0.443 210 L N 3.874 124.953 121.223 -0.240 0.000 2.292 210 L HA 0.748 5.089 4.340 0.001 0.000 0.284 210 L C -1.549 175.082 176.870 -0.399 0.000 1.065 210 L CA -0.242 54.495 54.840 -0.170 0.000 0.806 210 L CB 0.117 42.141 42.059 -0.060 0.000 1.175 210 L HN 0.541 nan 8.230 nan 0.000 0.431 211 F N 5.611 125.560 119.950 -0.002 0.000 2.458 211 F HA 0.614 5.141 4.527 0.000 0.000 0.336 211 F C -0.387 175.368 175.800 -0.075 0.000 1.114 211 F CA -0.477 57.518 58.000 -0.009 0.000 0.987 211 F CB 1.429 40.445 39.000 0.026 0.000 1.130 211 F HN 0.238 nan 8.300 nan 0.000 0.458 212 L N 4.585 125.830 121.223 0.036 0.000 2.381 212 L HA 0.581 4.921 4.340 0.001 0.000 0.268 212 L C -2.505 174.213 176.870 -0.253 0.000 0.997 212 L CA -2.261 52.477 54.840 -0.170 0.000 0.818 212 L CB 2.376 44.381 42.059 -0.090 0.000 1.310 212 L HN 0.325 nan 8.230 nan 0.000 0.416 213 P HA 0.118 nan 4.420 nan 0.000 0.273 213 P C -2.570 174.604 177.300 -0.209 0.000 1.250 213 P CA -1.108 61.722 63.100 -0.449 0.000 0.793 213 P CB -0.345 30.929 31.700 -0.711 0.000 1.011 214 P HA -0.031 nan 4.420 nan 0.000 0.265 214 P C -0.169 177.277 177.300 0.242 0.000 1.187 214 P CA 0.554 63.706 63.100 0.087 0.000 0.766 214 P CB 0.275 32.017 31.700 0.070 0.000 0.820 215 E N 3.516 123.863 120.200 0.245 0.000 2.467 215 E HA 0.029 4.379 4.350 0.001 0.000 0.264 215 E C -1.601 175.095 176.600 0.160 0.000 1.020 215 E CA -0.796 55.749 56.400 0.241 0.000 0.945 215 E CB -0.323 29.461 29.700 0.140 0.000 0.942 215 E HN 0.456 nan 8.360 nan 0.000 0.449 216 P HA 0.221 nan 4.420 nan 0.000 0.287 216 P C -0.316 176.880 177.300 -0.174 0.000 1.270 216 P CA -0.538 62.569 63.100 0.011 0.000 0.844 216 P CB 1.310 32.990 31.700 -0.033 0.000 1.068 217 G N 1.471 110.013 108.800 -0.430 0.000 2.543 217 G HA2 0.568 4.528 3.960 0.001 0.000 0.267 217 G HA3 0.568 4.528 3.960 0.001 0.000 0.267 217 G C -2.242 172.313 174.900 -0.575 0.000 1.406 217 G CA -0.945 43.498 45.100 -1.094 0.000 1.048 217 G HN 0.489 nan 8.290 nan 0.000 0.548 218 P HA 0.569 nan 4.420 nan 0.000 0.280 218 P C -1.500 175.386 177.300 -0.691 0.000 1.272 218 P CA -0.444 62.297 63.100 -0.599 0.000 0.819 218 P CB 1.158 32.718 31.700 -0.233 0.000 1.122 219 F N -1.056 118.897 119.950 0.005 0.000 2.563 219 F HA 0.447 4.975 4.527 0.001 0.000 0.316 219 F C -2.115 173.696 175.800 0.019 0.000 1.076 219 F CA -2.756 55.244 58.000 -0.001 0.000 0.921 219 F CB 1.135 40.135 39.000 0.001 0.000 1.209 219 F HN 0.108 nan 8.300 nan 0.000 0.462 220 P HA 0.175 nan 4.420 nan 0.000 0.268 220 P C -0.294 177.123 177.300 0.196 0.000 1.204 220 P CA -0.014 63.202 63.100 0.193 0.000 0.768 220 P CB 0.713 32.568 31.700 0.259 0.000 0.842 221 G N 2.683 111.530 108.800 0.078 0.000 2.388 221 G HA2 0.670 4.631 3.960 0.001 0.000 0.330 221 G HA3 0.670 4.631 3.960 0.001 0.000 0.330 221 G C -0.907 173.923 174.900 -0.116 0.000 1.142 221 G CA -0.722 44.382 45.100 0.007 0.000 0.908 221 G HN 0.410 nan 8.290 nan 0.000 0.473 222 I N 1.177 121.641 120.570 -0.177 0.000 2.582 222 I HA 0.270 4.440 4.170 0.001 0.000 0.292 222 I C -0.487 175.538 176.117 -0.154 0.000 1.066 222 I CA -1.085 60.028 61.300 -0.313 0.000 1.053 222 I CB 2.633 40.247 38.000 -0.643 0.000 1.241 222 I HN 0.099 nan 8.210 nan 0.000 0.421 223 V N 4.680 124.529 119.914 -0.109 0.000 2.407 223 V HA 0.278 4.399 4.120 0.001 0.000 0.278 223 V C -0.056 176.022 176.094 -0.026 0.000 1.037 223 V CA -0.223 62.065 62.300 -0.019 0.000 0.900 223 V CB 1.383 33.227 31.823 0.034 0.000 0.983 223 V HN 0.719 nan 8.190 nan 0.000 0.459 227 G N -0.169 108.851 108.800 0.367 0.000 2.494 227 G HA2 0.484 4.444 3.960 0.001 0.000 0.270 227 G HA3 0.484 4.444 3.960 0.001 0.000 0.270 227 G C -0.232 174.856 174.900 0.313 0.000 1.423 227 G CA 0.110 45.396 45.100 0.309 0.000 1.055 227 G HN 0.780 nan 8.290 nan 0.000 0.536 228 T N -3.371 111.353 114.554 0.284 0.000 2.856 228 T HA 0.448 4.799 4.350 0.001 0.000 0.306 228 T C 1.138 175.954 174.700 0.194 0.000 1.062 228 T CA 0.780 63.071 62.100 0.319 0.000 1.083 228 T CB 1.283 70.317 68.868 0.278 0.000 0.984 228 T HN 2.030 nan 8.240 nan 0.000 0.542 229 G N -0.413 108.491 108.800 0.173 0.000 2.425 229 G HA2 0.394 4.354 3.960 0.001 0.000 0.177 229 G HA3 0.394 4.354 3.960 0.001 0.000 0.177 229 G C 0.830 175.609 174.900 -0.201 0.000 0.999 229 G CA 0.303 45.417 45.100 0.022 0.000 0.723 229 G HN 2.127 nan 8.290 nan 0.000 0.491 230 G N -0.243 108.207 108.800 -0.582 0.000 2.740 230 G HA2 0.401 4.361 3.960 0.001 0.000 0.250 230 G HA3 0.401 4.361 3.960 0.001 0.000 0.250 230 G C 1.597 176.191 174.900 -0.510 0.000 1.358 230 G CA 1.500 45.999 45.100 -1.001 0.000 0.897 230 G HN 2.643 nan 8.290 nan 0.000 0.567 231 G N -2.240 106.323 108.800 -0.395 0.000 2.642 231 G HA2 0.308 4.268 3.960 0.001 0.000 0.231 231 G HA3 0.308 4.268 3.960 0.001 0.000 0.231 231 G C -0.410 174.223 174.900 -0.444 0.000 1.338 231 G CA 0.525 45.489 45.100 -0.227 0.000 0.883 231 G HN 2.354 nan 8.290 nan 0.000 0.570 232 L N -0.495 120.423 121.223 -0.509 0.000 2.441 232 L HA 0.740 5.080 4.340 0.001 0.000 0.270 232 L C -0.448 176.205 176.870 -0.362 0.000 0.973 232 L CA -0.579 53.913 54.840 -0.581 0.000 0.842 232 L CB 1.530 42.949 42.059 -1.066 0.000 1.239 232 L HN 0.650 nan 8.230 nan 0.000 0.406 233 L N 5.287 126.295 121.223 -0.358 0.000 2.264 233 L HA 0.442 4.782 4.340 0.001 0.000 0.289 233 L C 0.699 177.363 176.870 -0.343 0.000 1.044 233 L CA -0.088 54.462 54.840 -0.482 0.000 0.807 233 L CB 1.356 42.780 42.059 -1.059 0.000 1.192 233 L HN 0.711 nan 8.230 nan 0.000 0.425 234 E N 1.920 121.988 120.200 -0.220 0.000 2.473 234 E HA -0.077 4.274 4.350 0.001 0.000 0.204 234 E C 1.226 177.732 176.600 -0.158 0.000 0.994 234 E CA 0.313 56.689 56.400 -0.040 0.000 0.945 234 E CB 0.345 30.170 29.700 0.208 0.000 0.990 234 E HN 0.766 nan 8.360 nan 0.000 0.493 235 Y N 0.520 120.766 120.300 -0.089 0.000 2.333 235 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 235 Y C 2.182 178.154 175.900 0.120 0.000 1.144 235 Y CA 0.776 58.864 58.100 -0.020 0.000 1.228 235 Y CB -0.387 38.021 38.460 -0.087 0.000 0.985 235 Y HN -0.157 nan 8.280 nan 0.000 0.542 236 R N 1.169 121.641 120.500 -0.046 0.000 2.073 236 R HA -0.014 4.326 4.340 0.001 0.000 0.229 236 R C 2.460 178.874 176.300 0.190 0.000 1.120 236 R CA 1.115 57.336 56.100 0.202 0.000 0.967 236 R CB -0.503 29.903 30.300 0.176 0.000 0.862 236 R HN 0.440 nan 8.270 nan 0.000 0.436 237 A N 0.648 123.475 122.820 0.011 0.000 1.902 237 A HA -0.198 4.122 4.320 0.001 0.000 0.217 237 A C 2.183 179.607 177.584 -0.267 0.000 1.181 237 A CA 2.033 54.044 52.037 -0.042 0.000 0.623 237 A CB -0.743 18.306 19.000 0.083 0.000 0.818 237 A HN 0.610 nan 8.150 nan 0.000 0.443 238 S N 0.157 115.440 115.700 -0.694 0.000 2.356 238 S HA -0.114 4.356 4.470 0.001 0.000 0.223 238 S C 1.924 176.457 174.600 -0.112 0.000 1.032 238 S CA 1.497 59.203 58.200 -0.822 0.000 1.005 238 S CB -0.837 61.859 63.200 -0.840 0.000 0.867 238 S HN 0.437 nan 8.310 nan 0.000 0.449 239 L N 0.214 121.513 121.223 0.126 0.000 2.083 239 L HA -0.022 4.318 4.340 0.001 0.000 0.209 239 L C 2.693 179.809 176.870 0.410 0.000 1.083 239 L CA 0.984 56.027 54.840 0.337 0.000 0.752 239 L CB -0.574 41.765 42.059 0.467 0.000 0.899 239 L HN 0.314 nan 8.230 nan 0.000 0.433 240 L N 0.150 121.591 121.223 0.363 0.000 2.109 240 L HA -0.037 4.303 4.340 0.001 0.000 0.207 240 L C 2.613 179.583 176.870 0.166 0.000 1.086 240 L CA 1.729 56.678 54.840 0.182 0.000 0.760 240 L CB -0.740 41.339 42.059 0.033 0.000 0.910 240 L HN 0.129 nan 8.230 nan 0.000 0.437 241 A N -0.479 122.415 122.820 0.123 0.000 2.084 241 A HA -0.130 4.190 4.320 0.001 0.000 0.221 241 A C 2.256 179.874 177.584 0.056 0.000 1.161 241 A CA 1.403 53.493 52.037 0.088 0.000 0.653 241 A CB -1.462 17.598 19.000 0.100 0.000 0.802 241 A HN 0.519 nan 8.150 nan 0.000 0.457 242 G N -0.939 107.924 108.800 0.106 0.000 2.559 242 G HA2 -0.106 3.854 3.960 0.001 0.000 0.216 242 G HA3 -0.106 3.854 3.960 0.001 0.000 0.216 242 G C 1.265 176.217 174.900 0.088 0.000 1.126 242 G CA 0.704 45.863 45.100 0.099 0.000 0.778 242 G HN 0.412 nan 8.290 nan 0.000 0.543 243 K N -0.007 120.456 120.400 0.105 0.000 2.358 243 K HA 0.231 4.551 4.320 0.001 0.000 0.197 243 K C 1.351 177.907 176.600 -0.072 0.000 1.025 243 K CA 0.381 56.723 56.287 0.093 0.000 1.104 243 K CB 0.650 33.262 32.500 0.185 0.000 0.855 243 K HN 0.327 nan 8.250 nan 0.000 0.531 244 G N 1.290 110.012 108.800 -0.130 0.000 2.134 244 G HA2 -0.213 3.748 3.960 0.001 0.000 0.209 244 G HA3 -0.213 3.748 3.960 0.001 0.000 0.209 244 G C -0.374 174.309 174.900 -0.363 0.000 0.993 244 G CA -0.550 44.419 45.100 -0.218 0.000 0.669 244 G HN 0.155 nan 8.290 nan 0.000 0.519 245 F N 0.809 120.713 119.950 -0.076 0.000 2.492 245 F HA 0.755 5.282 4.527 0.001 0.000 0.327 245 F C 0.667 176.370 175.800 -0.162 0.000 1.079 245 F CA -0.622 57.318 58.000 -0.101 0.000 0.967 245 F CB 1.987 40.881 39.000 -0.178 0.000 1.169 245 F HN 0.271 nan 8.300 nan 0.000 0.472 246 A N 3.004 125.883 122.820 0.098 0.000 2.350 246 A HA 0.647 4.967 4.320 0.001 0.000 0.293 246 A C -0.465 177.139 177.584 0.033 0.000 1.231 246 A CA -0.280 51.768 52.037 0.018 0.000 0.883 246 A CB -0.329 18.715 19.000 0.074 0.000 1.133 246 A HN 0.576 nan 8.150 nan 0.000 0.533 250 L N 2.824 124.135 121.223 0.147 0.000 2.287 250 L HA 0.871 5.212 4.340 0.001 0.000 0.287 250 L C 0.378 177.389 176.870 0.235 0.000 1.022 250 L CA 0.154 55.106 54.840 0.186 0.000 0.814 250 L CB 1.218 43.417 42.059 0.235 0.000 1.217 250 L HN 1.233 nan 8.230 nan 0.000 0.420 251 A N 4.148 127.054 122.820 0.144 0.000 2.264 251 A HA 0.585 4.905 4.320 0.001 0.000 0.304 251 A C -0.488 177.257 177.584 0.267 0.000 1.100 251 A CA 0.259 52.331 52.037 0.059 0.000 0.839 251 A CB 0.373 19.258 19.000 -0.191 0.000 1.121 251 A HN 0.994 nan 8.150 nan 0.000 0.496 252 Y N -2.793 117.540 120.300 0.055 0.000 2.772 252 Y HA 0.437 4.987 4.550 0.001 0.000 0.287 252 Y C -0.421 175.525 175.900 0.077 0.000 0.985 252 Y CA -0.389 57.669 58.100 -0.070 0.000 1.207 252 Y CB -0.523 38.012 38.460 0.124 0.000 1.425 252 Y HN 0.850 nan 8.280 nan 0.000 0.587 253 Y N -1.296 118.845 120.300 -0.265 0.000 2.641 253 Y HA 0.507 5.056 4.550 -0.000 0.000 0.333 253 Y C -0.049 175.795 175.900 -0.094 0.000 1.174 253 Y CA -1.954 56.065 58.100 -0.134 0.000 1.057 253 Y CB 0.610 39.031 38.460 -0.066 0.000 1.322 253 Y HN 0.015 nan 8.280 nan 0.000 0.457 254 N N 1.366 120.044 118.700 -0.037 0.000 2.714 254 N HA -0.286 4.454 4.740 0.001 0.000 0.253 254 N C -1.992 173.489 175.510 -0.049 0.000 1.024 254 N CA 1.735 54.732 53.050 -0.089 0.000 0.726 254 N CB -1.235 37.142 38.487 -0.185 0.000 0.908 254 N HN 0.906 nan 8.380 nan 0.000 0.542 255 Y N -0.135 120.075 120.300 -0.150 0.000 2.323 255 Y HA 0.382 4.933 4.550 0.001 0.000 0.322 255 Y C 0.571 176.426 175.900 -0.074 0.000 1.133 255 Y CA 0.090 58.117 58.100 -0.122 0.000 1.093 255 Y CB 0.747 39.121 38.460 -0.144 0.000 1.203 255 Y HN 0.386 nan 8.280 nan 0.000 0.427 256 E N 1.218 121.132 120.200 -0.477 0.000 3.259 256 E HA -0.328 4.022 4.350 0.001 0.000 0.332 256 E C -0.289 176.207 176.600 -0.174 0.000 1.477 256 E CA 1.669 57.835 56.400 -0.390 0.000 1.742 256 E CB -0.667 28.717 29.700 -0.527 0.000 1.842 256 E HN 0.866 nan 8.360 nan 0.000 0.499 257 D N 1.317 121.642 120.400 -0.125 0.000 2.413 257 D HA 0.145 4.785 4.640 0.001 0.000 0.237 257 D C -0.107 176.174 176.300 -0.033 0.000 1.171 257 D CA 0.071 54.033 54.000 -0.063 0.000 0.839 257 D CB -0.138 40.632 40.800 -0.049 0.000 0.950 257 D HN -0.008 nan 8.370 nan 0.000 0.499 258 L N 0.933 122.139 121.223 -0.029 0.000 2.399 258 L HA 0.427 4.768 4.340 0.001 0.000 0.265 258 L C -1.946 174.928 176.870 0.008 0.000 1.089 258 L CA -2.320 52.511 54.840 -0.015 0.000 0.802 258 L CB 0.548 42.605 42.059 -0.004 0.000 1.180 258 L HN -0.159 nan 8.230 nan 0.000 0.454 259 P HA 0.018 nan 4.420 nan 0.000 0.265 259 P C 0.075 177.438 177.300 0.104 0.000 1.187 259 P CA 0.097 63.230 63.100 0.054 0.000 0.766 259 P CB 0.464 32.199 31.700 0.059 0.000 0.820 260 K N 0.535 120.991 120.400 0.093 0.000 2.296 260 K HA -0.003 4.317 4.320 0.001 0.000 0.200 260 K C 0.909 177.632 176.600 0.206 0.000 1.048 260 K CA 0.788 57.149 56.287 0.122 0.000 0.966 260 K CB 0.241 32.783 32.500 0.070 0.000 0.754 260 K HN 0.527 nan 8.250 nan 0.000 0.466 264 T N 1.535 116.046 114.554 -0.072 0.000 2.921 264 T HA 0.615 4.965 4.350 0.001 0.000 0.297 264 T C -0.938 173.669 174.700 -0.155 0.000 1.013 264 T CA -0.431 61.592 62.100 -0.128 0.000 0.990 264 T CB 1.648 70.444 68.868 -0.121 0.000 1.023 264 T HN -0.028 nan 8.240 nan 0.000 0.447 265 L N 3.289 124.395 121.223 -0.195 0.000 2.362 265 L HA 0.551 4.891 4.340 0.001 0.000 0.271 265 L C -0.423 176.339 176.870 -0.180 0.000 1.002 265 L CA -1.038 53.763 54.840 -0.065 0.000 0.818 265 L CB 1.789 43.916 42.059 0.112 0.000 1.298 265 L HN 0.600 nan 8.230 nan 0.000 0.420 266 H N 4.475 123.675 119.070 0.216 0.000 2.481 266 H HA 0.254 4.810 4.556 0.000 0.000 0.333 266 H C 0.559 176.114 175.328 0.378 0.000 1.066 266 H CA -0.538 55.642 56.048 0.220 0.000 1.209 266 H CB 2.683 32.542 29.762 0.162 0.000 1.445 266 H HN 0.565 nan 8.280 nan 0.000 0.488 267 L N 1.867 123.336 121.223 0.410 0.000 2.456 267 L HA -0.131 4.209 4.340 0.001 0.000 0.224 267 L C 1.581 178.710 176.870 0.431 0.000 1.148 267 L CA 0.819 55.896 54.840 0.394 0.000 0.825 267 L CB 0.054 42.090 42.059 -0.038 0.000 0.937 267 L HN 0.566 nan 8.230 nan 0.000 0.450 268 E N -0.529 119.949 120.200 0.465 0.000 2.085 268 E HA -0.283 4.068 4.350 0.001 0.000 0.194 268 E C 1.799 178.552 176.600 0.254 0.000 0.994 268 E CA 1.395 58.010 56.400 0.359 0.000 0.801 268 E CB -0.367 29.488 29.700 0.259 0.000 0.743 268 E HN 0.399 nan 8.360 nan 0.000 0.453 269 Y N 0.133 120.507 120.300 0.124 0.000 2.102 269 Y HA -0.319 4.231 4.550 0.001 0.000 0.280 269 Y C 1.694 177.526 175.900 -0.115 0.000 1.178 269 Y CA 1.866 59.930 58.100 -0.060 0.000 1.146 269 Y CB -0.388 37.933 38.460 -0.232 0.000 0.968 269 Y HN 0.043 nan 8.280 nan 0.000 0.504 270 F N 0.184 120.205 119.950 0.118 0.000 2.259 270 F HA -0.086 4.442 4.527 0.000 0.000 0.298 270 F C 2.553 178.326 175.800 -0.044 0.000 1.088 270 F CA 1.560 59.562 58.000 0.003 0.000 1.358 270 F CB -0.615 38.419 39.000 0.057 0.000 1.040 270 F HN 0.112 nan 8.300 nan 0.000 0.505 271 E N 0.615 120.914 120.200 0.167 0.000 2.106 271 E HA -0.210 4.140 4.350 0.001 0.000 0.192 271 E C 1.887 178.516 176.600 0.049 0.000 0.984 271 E CA 1.318 57.781 56.400 0.105 0.000 0.806 271 E CB 0.005 29.796 29.700 0.153 0.000 0.750 271 E HN 0.500 nan 8.360 nan 0.000 0.458 272 E N 0.640 120.835 120.200 -0.010 0.000 2.047 272 E HA -0.079 4.272 4.350 0.001 0.000 0.191 272 E C 0.963 177.519 176.600 -0.073 0.000 0.987 272 E CA 0.588 56.958 56.400 -0.050 0.000 0.799 272 E CB -0.123 29.514 29.700 -0.104 0.000 0.752 272 E HN 0.237 nan 8.360 nan 0.000 0.449 276 Y N 3.169 123.469 120.300 -0.001 0.000 2.069 276 Y HA -0.071 4.480 4.550 0.001 0.000 0.278 276 Y C 2.207 178.142 175.900 0.057 0.000 1.175 276 Y CA 1.892 60.004 58.100 0.019 0.000 1.134 276 Y CB -0.464 37.997 38.460 0.002 0.000 0.965 276 Y HN 0.125 nan 8.280 nan 0.000 0.498 277 L N -0.380 120.819 121.223 -0.039 0.000 2.017 277 L HA -0.250 4.091 4.340 0.001 0.000 0.208 277 L C 2.436 179.241 176.870 -0.108 0.000 1.073 277 L CA 1.761 56.537 54.840 -0.107 0.000 0.745 277 L CB -0.539 41.533 42.059 0.021 0.000 0.894 277 L HN 0.409 nan 8.230 nan 0.000 0.432 278 L N -0.622 120.568 121.223 -0.056 0.000 2.131 278 L HA -0.220 4.121 4.340 0.001 0.000 0.210 278 L C 2.857 179.693 176.870 -0.055 0.000 1.092 278 L CA 1.440 56.257 54.840 -0.037 0.000 0.759 278 L CB -0.452 41.598 42.059 -0.014 0.000 0.903 278 L HN 0.414 nan 8.230 nan 0.000 0.435 279 S N -1.611 114.031 115.700 -0.097 0.000 2.368 279 S HA -0.209 4.262 4.470 0.001 0.000 0.224 279 S C 1.214 175.732 174.600 -0.136 0.000 1.029 279 S CA 0.219 58.354 58.200 -0.109 0.000 0.988 279 S CB -0.600 62.534 63.200 -0.110 0.000 0.838 279 S HN 0.411 nan 8.310 nan 0.000 0.462 280 H N 4.492 123.369 119.070 -0.322 0.000 3.173 280 H HA 0.023 4.579 4.556 0.000 0.000 0.311 280 H C -1.320 173.931 175.328 -0.128 0.000 0.972 280 H CA 0.040 55.922 56.048 -0.278 0.000 1.384 280 H CB 0.922 30.491 29.762 -0.322 0.000 1.349 280 H HN 0.263 nan 8.280 nan 0.000 0.582 281 P HA -0.141 nan 4.420 nan 0.000 0.219 281 P C 0.345 177.673 177.300 0.047 0.000 1.146 281 P CA 1.345 64.397 63.100 -0.079 0.000 0.808 281 P CB 0.278 31.891 31.700 -0.145 0.000 0.779 282 E N -0.688 119.672 120.200 0.267 0.000 2.463 282 E HA 0.144 4.494 4.350 0.001 0.000 0.193 282 E C -0.011 176.676 176.600 0.145 0.000 1.041 282 E CA -0.159 56.354 56.400 0.189 0.000 0.879 282 E CB 0.526 30.420 29.700 0.324 0.000 0.997 282 E HN 0.082 nan 8.360 nan 0.000 0.478 283 V N 2.058 122.051 119.914 0.131 0.000 2.407 283 V HA 0.057 4.177 4.120 0.001 0.000 0.278 283 V C 1.256 177.364 176.094 0.024 0.000 1.037 283 V CA -0.180 62.167 62.300 0.079 0.000 0.900 283 V CB 1.655 33.505 31.823 0.046 0.000 0.983 283 V HN 0.072 nan 8.190 nan 0.000 0.459 284 K N 3.754 124.165 120.400 0.019 0.000 1.985 284 K HA 0.144 4.464 4.320 0.001 0.000 0.210 284 K C 0.948 177.545 176.600 -0.004 0.000 1.047 284 K CA 1.478 57.760 56.287 -0.009 0.000 0.932 284 K CB -0.274 32.225 32.500 -0.002 0.000 0.716 284 K HN 1.114 nan 8.250 nan 0.000 0.439 285 G N -0.700 108.104 108.800 0.007 0.000 2.610 285 G HA2 -0.160 3.800 3.960 0.001 0.000 0.304 285 G HA3 -0.160 3.800 3.960 0.001 0.000 0.304 285 G C -2.010 172.892 174.900 0.003 0.000 1.309 285 G CA -0.225 44.876 45.100 0.001 0.000 0.906 285 G HN 0.247 nan 8.290 nan 0.000 0.521 286 P HA 0.259 nan 4.420 nan 0.000 0.235 286 P C 1.053 178.351 177.300 -0.004 0.000 1.177 286 P CA 1.839 64.937 63.100 -0.004 0.000 0.785 286 P CB 0.371 32.068 31.700 -0.005 0.000 0.885 287 G N -0.447 108.351 108.800 -0.004 0.000 2.932 287 G HA2 0.528 4.488 3.960 0.001 0.000 0.283 287 G HA3 0.528 4.488 3.960 0.001 0.000 0.283 287 G C -1.447 173.448 174.900 -0.009 0.000 1.336 287 G CA -0.380 44.715 45.100 -0.008 0.000 1.056 287 G HN 0.011 nan 8.290 nan 0.000 0.522 288 V N -1.000 118.904 119.914 -0.017 0.000 2.919 288 V HA 0.827 4.947 4.120 0.001 0.000 0.316 288 V C 0.674 176.743 176.094 -0.043 0.000 1.077 288 V CA -0.054 62.227 62.300 -0.031 0.000 0.977 288 V CB 2.014 33.822 31.823 -0.025 0.000 1.039 288 V HN 1.064 nan 8.190 nan 0.000 0.441 289 G N 3.836 112.571 108.800 -0.108 0.000 2.412 289 G HA2 0.656 4.616 3.960 0.001 0.000 0.318 289 G HA3 0.656 4.616 3.960 0.001 0.000 0.318 289 G C -1.299 173.525 174.900 -0.126 0.000 1.146 289 G CA -0.587 44.442 45.100 -0.119 0.000 0.882 289 G HN 0.660 nan 8.290 nan 0.000 0.501 290 L N 1.006 122.254 121.223 0.041 0.000 2.365 290 L HA 0.562 4.903 4.340 0.001 0.000 0.273 290 L C -0.986 175.979 176.870 0.158 0.000 1.000 290 L CA -0.992 53.868 54.840 0.034 0.000 0.819 290 L CB 2.174 44.255 42.059 0.036 0.000 1.284 290 L HN 0.359 nan 8.230 nan 0.000 0.418 291 L N 2.360 123.619 121.223 0.061 0.000 2.406 291 L HA 0.918 5.258 4.340 0.001 0.000 0.272 291 L C -0.457 176.389 176.870 -0.040 0.000 0.980 291 L CA 0.136 55.029 54.840 0.087 0.000 0.831 291 L CB 1.768 43.876 42.059 0.082 0.000 1.253 291 L HN 0.578 nan 8.230 nan 0.000 0.406 292 G N 4.876 113.630 108.800 -0.077 0.000 2.667 292 G HA2 0.609 4.570 3.960 0.001 0.000 0.298 292 G HA3 0.609 4.570 3.960 0.001 0.000 0.298 292 G C -2.032 172.776 174.900 -0.154 0.000 1.377 292 G CA -0.530 44.495 45.100 -0.124 0.000 0.964 292 G HN 0.745 nan 8.290 nan 0.000 0.493 293 I N 1.260 121.697 120.570 -0.221 0.000 2.509 293 I HA 0.637 4.807 4.170 0.001 0.000 0.293 293 I C 0.648 176.722 176.117 -0.072 0.000 1.020 293 I CA 0.187 61.370 61.300 -0.195 0.000 1.088 293 I CB 1.883 39.676 38.000 -0.345 0.000 1.267 293 I HN 0.956 nan 8.210 nan 0.000 0.430 294 S N 4.406 120.123 115.700 0.028 0.000 3.820 294 S HA -0.327 4.143 4.470 0.001 0.000 0.628 294 S C 1.194 176.015 174.600 0.367 0.000 2.302 294 S CA 1.370 59.685 58.200 0.192 0.000 3.868 294 S CB -0.804 62.392 63.200 -0.007 0.000 0.241 294 S HN 0.992 nan 8.310 nan 0.000 0.946 295 K N 1.242 121.831 120.400 0.317 0.000 2.127 295 K HA -0.050 4.271 4.320 0.001 0.000 0.208 295 K C 2.051 178.744 176.600 0.155 0.000 1.047 295 K CA 2.776 59.245 56.287 0.304 0.000 0.927 295 K CB -1.280 31.405 32.500 0.309 0.000 0.716 295 K HN 0.652 nan 8.250 nan 0.000 0.450 296 G N -0.806 108.085 108.800 0.152 0.000 2.450 296 G HA2 -0.202 3.758 3.960 0.001 0.000 0.220 296 G HA3 -0.202 3.758 3.960 0.001 0.000 0.220 296 G C 1.519 176.401 174.900 -0.030 0.000 1.130 296 G CA 0.838 45.967 45.100 0.048 0.000 0.760 296 G HN 0.498 nan 8.290 nan 0.000 0.557 297 G N 0.174 108.976 108.800 0.004 0.000 2.395 297 G HA2 -0.088 3.872 3.960 0.001 0.000 0.214 297 G HA3 -0.088 3.872 3.960 0.001 0.000 0.214 297 G C 1.449 176.306 174.900 -0.071 0.000 1.177 297 G CA 0.988 46.068 45.100 -0.032 0.000 0.794 297 G HN 0.496 nan 8.290 nan 0.000 0.532 298 E N 0.166 120.344 120.200 -0.038 0.000 2.086 298 E HA -0.167 4.183 4.350 0.001 0.000 0.200 298 E C 2.454 178.949 176.600 -0.176 0.000 1.012 298 E CA 1.021 57.340 56.400 -0.136 0.000 0.812 298 E CB -0.244 29.403 29.700 -0.088 0.000 0.743 298 E HN 0.438 nan 8.360 nan 0.000 0.453 299 L N 0.227 121.333 121.223 -0.196 0.000 2.131 299 L HA -0.215 4.125 4.340 0.001 0.000 0.210 299 L C 2.769 179.485 176.870 -0.256 0.000 1.092 299 L CA 0.700 55.342 54.840 -0.329 0.000 0.759 299 L CB -0.286 41.456 42.059 -0.530 0.000 0.903 299 L HN 0.387 nan 8.230 nan 0.000 0.435 300 C N -0.186 119.018 119.300 -0.160 0.000 2.413 300 C HA -0.179 4.281 4.460 0.001 0.000 0.276 300 C C 2.703 177.658 174.990 -0.060 0.000 1.248 300 C CA 0.646 59.612 59.018 -0.087 0.000 1.742 300 C CB -0.838 26.865 27.740 -0.062 0.000 2.017 300 C HN 0.446 nan 8.230 nan 0.000 0.481 301 L N 0.301 121.449 121.223 -0.125 0.000 2.027 301 L HA -0.061 4.279 4.340 0.001 0.000 0.206 301 L C 1.758 178.559 176.870 -0.116 0.000 1.074 301 L CA 0.766 55.513 54.840 -0.154 0.000 0.745 301 L CB -0.836 41.067 42.059 -0.261 0.000 0.898 301 L HN 0.260 nan 8.230 nan 0.000 0.433 305 S N -0.299 115.343 115.700 -0.097 0.000 2.362 305 S HA 0.104 4.574 4.470 0.001 0.000 0.221 305 S C 1.407 175.769 174.600 -0.397 0.000 1.032 305 S CA 1.719 59.735 58.200 -0.306 0.000 0.973 305 S CB -0.398 62.471 63.200 -0.552 0.000 0.849 305 S HN 0.476 nan 8.310 nan 0.000 0.465 306 F N 1.252 121.140 119.950 -0.103 0.000 2.446 306 F HA 0.373 4.900 4.527 0.001 0.000 0.292 306 F C 0.690 176.391 175.800 -0.166 0.000 1.096 306 F CA 0.083 57.996 58.000 -0.145 0.000 1.438 306 F CB -0.142 38.664 39.000 -0.323 0.000 1.107 306 F HN -0.006 nan 8.300 nan 0.000 0.546 307 L N 0.074 121.285 121.223 -0.020 0.000 2.344 307 L HA 0.428 4.768 4.340 0.001 0.000 0.272 307 L C 0.068 176.946 176.870 0.014 0.000 1.035 307 L CA -1.004 53.823 54.840 -0.022 0.000 0.807 307 L CB 1.221 43.244 42.059 -0.060 0.000 1.237 307 L HN -0.215 nan 8.230 nan 0.000 0.442 308 K N 0.354 120.777 120.400 0.038 0.000 2.109 308 K HA 0.513 4.834 4.320 0.001 0.000 0.243 308 K C 0.672 177.281 176.600 0.015 0.000 1.006 308 K CA 0.098 56.400 56.287 0.025 0.000 0.917 308 K CB 1.317 33.840 32.500 0.039 0.000 1.081 308 K HN 0.880 nan 8.250 nan 0.000 0.468 309 G N 0.818 109.620 108.800 0.003 0.000 2.141 309 G HA2 -0.220 3.740 3.960 0.001 0.000 0.231 309 G HA3 -0.220 3.740 3.960 0.001 0.000 0.231 309 G C -0.077 174.814 174.900 -0.014 0.000 0.984 309 G CA -0.294 44.805 45.100 -0.001 0.000 0.660 309 G HN 0.475 nan 8.290 nan 0.000 0.525 310 I N 1.989 122.542 120.570 -0.028 0.000 2.330 310 I HA 0.273 4.443 4.170 0.001 0.000 0.286 310 I C 1.646 177.715 176.117 -0.080 0.000 1.025 310 I CA -0.294 60.979 61.300 -0.046 0.000 1.197 310 I CB 1.285 39.257 38.000 -0.046 0.000 1.358 310 I HN 0.038 nan 8.210 nan 0.000 0.467 311 T N 4.359 118.875 114.554 -0.064 0.000 2.770 311 T HA 0.120 4.470 4.350 0.001 0.000 0.263 311 T C 0.681 175.292 174.700 -0.149 0.000 1.039 311 T CA 0.842 62.894 62.100 -0.080 0.000 1.142 311 T CB 0.160 69.009 68.868 -0.032 0.000 0.868 311 T HN 0.676 nan 8.240 nan 0.000 0.435 312 A N -0.106 122.657 122.820 -0.094 0.000 2.594 312 A HA 0.816 5.136 4.320 0.001 0.000 0.295 312 A C -1.607 176.039 177.584 0.103 0.000 1.071 312 A CA -0.545 51.440 52.037 -0.088 0.000 0.685 312 A CB 1.373 20.282 19.000 -0.152 0.000 1.285 312 A HN 0.452 nan 8.150 nan 0.000 0.405 313 A N 0.623 123.488 122.820 0.074 0.000 2.398 313 A HA 0.691 5.011 4.320 0.001 0.000 0.301 313 A C -1.274 176.266 177.584 -0.074 0.000 1.041 313 A CA -0.440 51.658 52.037 0.100 0.000 0.711 313 A CB 1.486 20.547 19.000 0.101 0.000 1.240 313 A HN 1.446 nan 8.150 nan 0.000 0.420 314 V N 2.878 122.727 119.914 -0.108 0.000 2.347 314 V HA 0.411 4.531 4.120 0.001 0.000 0.280 314 V C -0.429 175.524 176.094 -0.235 0.000 1.021 314 V CA -0.426 61.661 62.300 -0.355 0.000 0.847 314 V CB 1.355 32.916 31.823 -0.435 0.000 0.990 314 V HN 0.634 nan 8.190 nan 0.000 0.444 315 V N 7.041 126.747 119.914 -0.348 0.000 2.334 315 V HA 0.464 4.584 4.120 0.001 0.000 0.281 315 V C -0.055 175.966 176.094 -0.121 0.000 1.016 315 V CA -0.325 61.819 62.300 -0.260 0.000 0.832 315 V CB 1.448 33.001 31.823 -0.450 0.000 0.999 315 V HN 0.675 nan 8.190 nan 0.000 0.439 316 I N 5.158 125.688 120.570 -0.067 0.000 2.307 316 I HA 0.384 4.554 4.170 0.001 0.000 0.289 316 I C 0.457 176.596 176.117 0.036 0.000 1.021 316 I CA -0.491 60.795 61.300 -0.022 0.000 1.224 316 I CB 0.766 38.721 38.000 -0.074 0.000 1.376 316 I HN 0.609 nan 8.210 nan 0.000 0.470 317 N N 4.242 123.025 118.700 0.138 0.000 2.716 317 N HA -0.147 4.593 4.740 0.001 0.000 0.250 317 N C 0.190 176.022 175.510 0.535 0.000 1.033 317 N CA 0.966 54.202 53.050 0.311 0.000 0.727 317 N CB -0.785 37.793 38.487 0.151 0.000 0.950 317 N HN 0.933 nan 8.380 nan 0.000 0.541 318 G N -0.953 108.040 108.800 0.322 0.000 2.557 318 G HA2 0.534 4.494 3.960 0.001 0.000 0.292 318 G HA3 0.534 4.494 3.960 0.001 0.000 0.292 318 G C -0.297 174.514 174.900 -0.148 0.000 1.237 318 G CA 0.139 45.373 45.100 0.224 0.000 0.978 318 G HN 0.280 nan 8.290 nan 0.000 0.498 319 S N -1.698 113.647 115.700 -0.593 0.000 2.526 319 S HA 0.338 4.809 4.470 0.001 0.000 0.293 319 S C 0.826 174.877 174.600 -0.915 0.000 1.092 319 S CA -0.317 57.083 58.200 -1.334 0.000 0.980 319 S CB 1.728 63.664 63.200 -2.108 0.000 1.048 319 S HN 0.996 nan 8.310 nan 0.000 0.483 320 V N 2.086 121.419 119.914 -0.968 0.000 3.461 320 V HA 0.445 4.565 4.120 0.001 0.000 0.267 320 V C 1.014 176.583 176.094 -0.876 0.000 1.186 320 V CA 0.524 62.319 62.300 -0.843 0.000 1.154 320 V CB -1.421 29.782 31.823 -1.035 0.000 0.802 320 V HN 0.856 nan 8.190 nan 0.000 0.474 321 A N 1.620 123.936 122.820 -0.840 0.000 2.301 321 A HA 0.567 4.888 4.320 0.001 0.000 0.312 321 A C 0.076 177.425 177.584 -0.392 0.000 1.182 321 A CA -0.457 51.278 52.037 -0.504 0.000 0.826 321 A CB 0.186 18.980 19.000 -0.344 0.000 1.134 321 A HN 0.442 nan 8.150 nan 0.000 0.501 322 N N 1.287 119.856 118.700 -0.218 0.000 2.452 322 N HA 0.275 5.015 4.740 0.001 0.000 0.266 322 N C -0.579 174.884 175.510 -0.078 0.000 1.209 322 N CA 0.368 53.338 53.050 -0.133 0.000 0.929 322 N CB 0.839 39.284 38.487 -0.072 0.000 1.063 322 N HN 0.715 nan 8.380 nan 0.000 0.472 323 V N 2.768 122.663 119.914 -0.032 0.000 2.656 323 V HA 0.826 4.946 4.120 0.001 0.000 0.307 323 V C 0.886 177.029 176.094 0.081 0.000 1.051 323 V CA 0.487 62.818 62.300 0.053 0.000 0.893 323 V CB 0.948 32.852 31.823 0.135 0.000 0.999 323 V HN 0.941 nan 8.190 nan 0.000 0.426 324 G N 3.743 112.584 108.800 0.068 0.000 2.358 324 G HA2 0.087 4.048 3.960 0.001 0.000 0.224 324 G HA3 0.087 4.048 3.960 0.001 0.000 0.224 324 G C 0.923 175.829 174.900 0.011 0.000 1.073 324 G CA 0.069 45.201 45.100 0.053 0.000 0.635 324 G HN 2.188 nan 8.290 nan 0.000 0.509 325 G N -1.380 107.417 108.800 -0.004 0.000 2.721 325 G HA2 0.633 4.593 3.960 0.001 0.000 0.296 325 G HA3 0.633 4.593 3.960 0.001 0.000 0.296 325 G C -0.888 173.992 174.900 -0.033 0.000 1.383 325 G CA 0.591 45.674 45.100 -0.028 0.000 0.788 325 G HN 0.693 nan 8.290 nan 0.000 0.500 326 T N 1.471 115.996 114.554 -0.049 0.000 2.817 326 T HA 0.445 4.795 4.350 0.001 0.000 0.293 326 T C -0.174 174.470 174.700 -0.094 0.000 0.964 326 T CA -0.202 61.863 62.100 -0.058 0.000 1.085 326 T CB 0.877 69.712 68.868 -0.055 0.000 0.921 326 T HN 0.309 nan 8.240 nan 0.000 0.502 327 L N 4.649 125.820 121.223 -0.087 0.000 2.295 327 L HA 0.588 4.928 4.340 0.001 0.000 0.285 327 L C -0.273 176.521 176.870 -0.127 0.000 1.035 327 L CA -0.515 54.258 54.840 -0.113 0.000 0.806 327 L CB 1.057 43.056 42.059 -0.100 0.000 1.214 327 L HN 0.660 nan 8.230 nan 0.000 0.426 328 R N 4.574 124.991 120.500 -0.138 0.000 2.621 328 R HA 0.435 4.776 4.340 0.001 0.000 0.292 328 R C -1.879 174.441 176.300 0.033 0.000 0.969 328 R CA -0.739 55.319 56.100 -0.070 0.000 0.887 328 R CB 2.605 32.892 30.300 -0.022 0.000 1.180 328 R HN 0.435 nan 8.270 nan 0.000 0.450 329 Y N 3.092 123.264 120.300 -0.213 0.000 2.322 329 Y HA 0.222 4.772 4.550 0.000 0.000 0.324 329 Y C 0.063 175.904 175.900 -0.098 0.000 1.027 329 Y CA -0.878 57.117 58.100 -0.175 0.000 1.179 329 Y CB 0.582 38.800 38.460 -0.404 0.000 1.136 329 Y HN 0.740 nan 8.280 nan 0.000 0.449 330 K N 2.353 122.568 120.400 -0.307 0.000 1.673 330 K HA -0.294 4.026 4.320 0.001 0.000 0.127 330 K C 1.062 177.587 176.600 -0.126 0.000 1.035 330 K CA 1.967 58.081 56.287 -0.288 0.000 0.314 330 K CB -1.489 30.721 32.500 -0.484 0.000 0.670 330 K HN 0.860 nan 8.250 nan 0.000 0.842 331 G N 1.750 110.485 108.800 -0.108 0.000 3.141 331 G HA2 0.048 4.008 3.960 0.001 0.000 0.218 331 G HA3 0.048 4.008 3.960 0.001 0.000 0.218 331 G C -0.296 174.594 174.900 -0.017 0.000 1.170 331 G CA 0.082 45.157 45.100 -0.042 0.000 0.769 331 G HN 0.325 nan 8.290 nan 0.000 0.546 332 E N 0.192 120.374 120.200 -0.030 0.000 2.204 332 E HA 0.444 4.795 4.350 0.001 0.000 0.276 332 E C -1.011 175.562 176.600 -0.045 0.000 0.974 332 E CA -0.310 56.085 56.400 -0.009 0.000 0.815 332 E CB 1.950 31.660 29.700 0.016 0.000 1.119 332 E HN -0.006 nan 8.360 nan 0.000 0.393 333 T N 2.652 117.200 114.554 -0.010 0.000 2.921 333 T HA 0.456 4.807 4.350 0.001 0.000 0.297 333 T C -1.239 173.467 174.700 0.011 0.000 1.013 333 T CA -0.662 61.427 62.100 -0.018 0.000 0.990 333 T CB 0.451 69.316 68.868 -0.005 0.000 1.023 333 T HN 0.300 nan 8.240 nan 0.000 0.447 334 L N 7.569 128.789 121.223 -0.005 0.000 2.298 334 L HA 0.520 4.860 4.340 0.001 0.000 0.284 334 L C -2.089 174.782 176.870 0.001 0.000 1.013 334 L CA -2.268 52.586 54.840 0.022 0.000 0.824 334 L CB 1.973 44.055 42.059 0.038 0.000 1.221 334 L HN 0.481 nan 8.230 nan 0.000 0.418 335 P HA 0.221 nan 4.420 nan 0.000 0.274 335 P C -2.678 174.626 177.300 0.006 0.000 1.237 335 P CA -1.855 61.249 63.100 0.008 0.000 0.793 335 P CB -0.005 31.706 31.700 0.018 0.000 0.977 336 P HA -0.030 nan 4.420 nan 0.000 0.268 336 P C 0.282 177.596 177.300 0.023 0.000 1.204 336 P CA 0.152 63.259 63.100 0.011 0.000 0.768 336 P CB 0.425 32.135 31.700 0.015 0.000 0.842 337 V N 3.752 123.681 119.914 0.025 0.000 2.872 337 V HA 0.238 4.358 4.120 0.001 0.000 0.307 337 V C 1.132 177.258 176.094 0.053 0.000 1.072 337 V CA 0.562 62.887 62.300 0.042 0.000 1.148 337 V CB 0.352 32.200 31.823 0.042 0.000 0.954 337 V HN 0.800 nan 8.190 nan 0.000 0.490 338 G N 4.769 113.602 108.800 0.055 0.000 2.594 338 G HA2 0.448 4.408 3.960 0.001 0.000 0.243 338 G HA3 0.448 4.408 3.960 0.001 0.000 0.243 338 G C -0.595 174.341 174.900 0.060 0.000 1.229 338 G CA -0.100 45.031 45.100 0.052 0.000 0.843 338 G HN 0.904 nan 8.290 nan 0.000 0.578 339 V N 0.838 120.783 119.914 0.052 0.000 3.126 339 V HA 0.617 4.737 4.120 0.001 0.000 0.314 339 V C -0.449 175.669 176.094 0.040 0.000 1.138 339 V CA -1.116 61.217 62.300 0.054 0.000 1.034 339 V CB 2.349 34.206 31.823 0.056 0.000 1.075 339 V HN 0.758 nan 8.190 nan 0.000 0.442 340 N N 0.883 119.604 118.700 0.036 0.000 2.747 340 N HA 0.257 4.998 4.740 0.001 0.000 0.262 340 N C 0.450 175.974 175.510 0.023 0.000 1.261 340 N CA -0.492 52.574 53.050 0.026 0.000 0.809 340 N CB 1.307 39.806 38.487 0.020 0.000 1.450 340 N HN 0.459 nan 8.380 nan 0.000 0.560 341 R N 1.379 121.891 120.500 0.021 0.000 2.341 341 R HA 0.067 4.408 4.340 0.001 0.000 0.213 341 R C 0.509 176.816 176.300 0.011 0.000 1.082 341 R CA 0.375 56.485 56.100 0.017 0.000 1.017 341 R CB -0.186 30.124 30.300 0.016 0.000 0.860 341 R HN 0.512 nan 8.270 nan 0.000 0.473 342 N N 0.630 119.336 118.700 0.010 0.000 2.409 342 N HA -0.040 4.700 4.740 0.001 0.000 0.179 342 N C 1.222 176.734 175.510 0.004 0.000 1.032 342 N CA 0.517 53.570 53.050 0.006 0.000 0.898 342 N CB -0.004 38.486 38.487 0.005 0.000 0.971 342 N HN 0.190 nan 8.380 nan 0.000 0.441 343 R N 0.434 120.938 120.500 0.006 0.000 2.319 343 R HA 0.210 4.550 4.340 0.001 0.000 0.204 343 R C 0.313 176.616 176.300 0.006 0.000 0.954 343 R CA -0.059 56.044 56.100 0.004 0.000 1.066 343 R CB 0.046 30.347 30.300 0.002 0.000 0.991 343 R HN 0.200 nan 8.270 nan 0.000 0.486 344 I N 1.522 122.095 120.570 0.006 0.000 2.754 344 I HA -0.039 4.131 4.170 0.001 0.000 0.285 344 I C 0.332 176.450 176.117 0.002 0.000 1.166 344 I CA 0.678 61.980 61.300 0.003 0.000 1.417 344 I CB 0.486 38.486 38.000 -0.001 0.000 1.382 344 I HN -0.144 nan 8.210 nan 0.000 0.588 345 K N 4.055 124.456 120.400 0.002 0.000 2.371 345 K HA 0.627 4.947 4.320 0.001 0.000 0.251 345 K C -1.443 175.154 176.600 -0.005 0.000 0.934 345 K CA -0.740 55.548 56.287 0.001 0.000 0.798 345 K CB 2.681 35.188 32.500 0.010 0.000 1.204 345 K HN 0.237 nan 8.250 nan 0.000 0.427 346 V N 1.911 121.821 119.914 -0.007 0.000 2.357 346 V HA 0.541 4.661 4.120 0.001 0.000 0.284 346 V C -0.405 175.684 176.094 -0.009 0.000 1.018 346 V CA -0.407 61.887 62.300 -0.010 0.000 0.841 346 V CB 1.294 33.105 31.823 -0.020 0.000 0.991 346 V HN 0.914 nan 8.190 nan 0.000 0.437 347 T N 3.459 118.013 114.554 0.000 0.000 3.128 347 T HA 0.243 4.593 4.350 0.001 0.000 0.363 347 T C 0.153 174.873 174.700 0.032 0.000 1.610 347 T CA -0.402 61.701 62.100 0.004 0.000 1.126 347 T CB 1.789 70.659 68.868 0.004 0.000 1.416 347 T HN 0.710 nan 8.240 nan 0.000 0.480 348 K N 1.666 122.089 120.400 0.038 0.000 2.242 348 K HA 0.124 4.444 4.320 0.001 0.000 0.200 348 K C 0.176 176.761 176.600 -0.025 0.000 1.050 348 K CA 0.387 56.679 56.287 0.008 0.000 0.981 348 K CB 0.094 32.604 32.500 0.016 0.000 0.795 348 K HN 0.687 nan 8.250 nan 0.000 0.477 349 D N 0.067 120.444 120.400 -0.038 0.000 2.393 349 D HA 0.011 4.652 4.640 0.001 0.000 0.246 349 D C 0.779 176.920 176.300 -0.264 0.000 1.275 349 D CA 0.053 53.938 54.000 -0.191 0.000 0.979 349 D CB 0.191 40.794 40.800 -0.330 0.000 1.101 349 D HN 0.261 nan 8.370 nan 0.000 0.505 350 G N -0.626 107.941 108.800 -0.388 0.000 3.229 350 G HA2 -0.051 3.910 3.960 0.001 0.000 0.214 350 G HA3 -0.051 3.910 3.960 0.001 0.000 0.214 350 G C -0.316 174.434 174.900 -0.249 0.000 1.256 350 G CA 0.129 45.062 45.100 -0.278 0.000 1.042 350 G HN 0.205 nan 8.290 nan 0.000 0.497 351 Y N 0.294 120.557 120.300 -0.062 0.000 2.304 351 Y HA 0.520 5.070 4.550 0.000 0.000 0.328 351 Y C 0.767 176.608 175.900 -0.100 0.000 1.123 351 Y CA -1.491 56.557 58.100 -0.088 0.000 1.218 351 Y CB 1.133 39.528 38.460 -0.108 0.000 1.207 351 Y HN 0.167 nan 8.280 nan 0.000 0.495 352 A N 2.185 125.043 122.820 0.062 0.000 2.388 352 A HA 0.350 4.670 4.320 0.001 0.000 0.257 352 A C -0.507 177.033 177.584 -0.072 0.000 1.095 352 A CA -0.286 51.740 52.037 -0.019 0.000 0.791 352 A CB 0.061 19.037 19.000 -0.040 0.000 1.029 352 A HN 0.684 nan 8.150 nan 0.000 0.489 353 D N 2.023 122.390 120.400 -0.056 0.000 2.440 353 D HA 0.317 4.957 4.640 0.001 0.000 0.252 353 D C 0.237 176.530 176.300 -0.010 0.000 1.180 353 D CA -0.404 53.563 54.000 -0.054 0.000 0.894 353 D CB 0.520 41.301 40.800 -0.033 0.000 1.111 353 D HN 0.430 nan 8.370 nan 0.000 0.544 354 I N 1.469 122.020 120.570 -0.031 0.000 3.855 354 I HA 0.208 4.379 4.170 0.001 0.000 0.327 354 I C 1.154 177.294 176.117 0.039 0.000 1.359 354 I CA -0.381 60.914 61.300 -0.007 0.000 1.142 354 I CB 0.607 38.582 38.000 -0.040 0.000 1.041 354 I HN 0.164 nan 8.210 nan 0.000 0.403 355 V N 1.512 121.467 119.914 0.069 0.000 2.594 355 V HA -0.177 3.944 4.120 0.001 0.000 0.253 355 V C 1.495 177.618 176.094 0.049 0.000 1.069 355 V CA 2.173 64.521 62.300 0.080 0.000 1.082 355 V CB -0.367 31.498 31.823 0.070 0.000 0.680 355 V HN 0.575 nan 8.190 nan 0.000 0.469 356 D N -0.693 119.724 120.400 0.028 0.000 2.363 356 D HA 0.077 4.717 4.640 0.001 0.000 0.214 356 D C 1.862 178.170 176.300 0.014 0.000 1.093 356 D CA 1.060 55.057 54.000 -0.006 0.000 0.837 356 D CB 0.933 41.721 40.800 -0.020 0.000 0.948 356 D HN 0.557 nan 8.370 nan 0.000 0.507 357 V N -1.293 118.648 119.914 0.045 0.000 2.453 357 V HA 0.002 4.122 4.120 0.001 0.000 0.247 357 V C 1.088 177.224 176.094 0.069 0.000 1.048 357 V CA 0.552 62.883 62.300 0.051 0.000 1.049 357 V CB -0.631 31.224 31.823 0.053 0.000 0.672 357 V HN -0.022 nan 8.190 nan 0.000 0.457 358 L N 2.658 123.946 121.223 0.109 0.000 2.410 358 L HA 0.276 4.616 4.340 0.001 0.000 0.273 358 L C 0.315 177.243 176.870 0.096 0.000 1.144 358 L CA -0.153 54.767 54.840 0.134 0.000 0.863 358 L CB -0.141 42.055 42.059 0.229 0.000 1.140 358 L HN 0.289 nan 8.230 nan 0.000 0.463 359 N N 1.239 119.990 118.700 0.086 0.000 2.416 359 N HA -0.045 4.695 4.740 0.001 0.000 0.246 359 N C 0.023 175.599 175.510 0.110 0.000 1.260 359 N CA 0.052 53.145 53.050 0.072 0.000 0.897 359 N CB 0.653 39.181 38.487 0.067 0.000 1.110 359 N HN 0.540 nan 8.380 nan 0.000 0.439 360 S N 1.581 117.338 115.700 0.096 0.000 2.531 360 S HA 0.163 4.633 4.470 0.001 0.000 0.279 360 S C -1.636 173.091 174.600 0.212 0.000 1.305 360 S CA -1.190 57.120 58.200 0.182 0.000 1.058 360 S CB 0.432 63.713 63.200 0.135 0.000 0.899 360 S HN 0.374 nan 8.310 nan 0.000 0.493 361 P HA 0.120 nan 4.420 nan 0.000 0.255 361 P C 0.722 178.195 177.300 0.288 0.000 1.301 361 P CA 0.218 63.479 63.100 0.269 0.000 0.817 361 P CB 0.031 31.897 31.700 0.277 0.000 1.259 362 L N -0.315 121.052 121.223 0.239 0.000 2.354 362 L HA 0.153 4.494 4.340 0.001 0.000 0.212 362 L C 1.299 178.212 176.870 0.072 0.000 1.091 362 L CA 0.447 55.370 54.840 0.137 0.000 0.828 362 L CB -0.156 42.002 42.059 0.165 0.000 0.973 362 L HN 0.086 nan 8.230 nan 0.000 0.461 363 E N 0.290 120.540 120.200 0.084 0.000 2.222 363 E HA 0.522 4.872 4.350 0.001 0.000 0.267 363 E C 0.204 176.832 176.600 0.046 0.000 0.884 363 E CA -0.116 56.315 56.400 0.050 0.000 0.764 363 E CB 2.291 32.017 29.700 0.044 0.000 1.169 363 E HN 0.098 nan 8.360 nan 0.000 0.413 364 G N 4.057 112.876 108.800 0.030 0.000 2.547 364 G HA2 -0.276 3.684 3.960 0.001 0.000 0.271 364 G HA3 -0.276 3.684 3.960 0.001 0.000 0.271 364 G C -1.495 173.425 174.900 0.033 0.000 1.209 364 G CA 0.003 45.120 45.100 0.028 0.000 0.959 364 G HN 0.599 nan 8.290 nan 0.000 0.563 365 P HA 0.125 nan 4.420 nan 0.000 0.233 365 P C 0.727 178.055 177.300 0.047 0.000 1.167 365 P CA 1.481 64.602 63.100 0.035 0.000 0.770 365 P CB 0.030 31.748 31.700 0.030 0.000 0.837 366 D N 0.057 120.491 120.400 0.057 0.000 2.363 366 D HA -0.050 4.590 4.640 0.001 0.000 0.220 366 D C 1.843 178.202 176.300 0.098 0.000 0.994 366 D CA 0.552 54.597 54.000 0.074 0.000 0.890 366 D CB -0.080 40.769 40.800 0.082 0.000 0.906 366 D HN 0.329 nan 8.370 nan 0.000 0.530 367 Q N 0.348 120.200 119.800 0.086 0.000 2.364 367 Q HA -0.074 4.266 4.340 0.001 0.000 0.209 367 Q C 1.738 177.802 176.000 0.108 0.000 0.977 367 Q CA 0.695 56.554 55.803 0.094 0.000 0.885 367 Q CB 0.194 28.952 28.738 0.034 0.000 0.941 367 Q HN 0.138 nan 8.270 nan 0.000 0.464 368 K N -0.151 120.300 120.400 0.085 0.000 2.365 368 K HA 0.011 4.331 4.320 0.001 0.000 0.199 368 K C 1.562 178.219 176.600 0.094 0.000 1.045 368 K CA 0.665 57.000 56.287 0.081 0.000 0.962 368 K CB 0.234 32.768 32.500 0.058 0.000 0.759 368 K HN 0.020 nan 8.250 nan 0.000 0.469 369 S N 0.466 116.224 115.700 0.096 0.000 2.548 369 S HA 0.062 4.533 4.470 0.001 0.000 0.215 369 S C 0.207 174.840 174.600 0.054 0.000 0.976 369 S CA -0.395 57.842 58.200 0.060 0.000 0.908 369 S CB -0.127 63.093 63.200 0.033 0.000 0.781 369 S HN 0.170 nan 8.310 nan 0.000 0.519 370 F N 2.774 122.708 119.950 -0.027 0.000 2.504 370 F HA 0.302 4.829 4.527 0.001 0.000 0.369 370 F C 0.108 175.872 175.800 -0.059 0.000 1.082 370 F CA -1.020 56.944 58.000 -0.059 0.000 1.216 370 F CB 0.132 39.101 39.000 -0.051 0.000 1.108 370 F HN -0.006 nan 8.300 nan 0.000 0.554 371 I N 9.078 129.522 120.570 -0.209 0.000 2.505 371 I HA 0.116 4.286 4.170 0.001 0.000 0.287 371 I C -1.669 174.445 176.117 -0.006 0.000 1.104 371 I CA -1.711 59.524 61.300 -0.108 0.000 1.387 371 I CB 0.480 38.337 38.000 -0.239 0.000 1.404 371 I HN 0.438 nan 8.210 nan 0.000 0.528 372 P HA -0.029 nan 4.420 nan 0.000 0.238 372 P C 1.128 178.312 177.300 -0.193 0.000 1.729 372 P CA 0.020 63.065 63.100 -0.093 0.000 1.055 372 P CB -0.185 31.405 31.700 -0.183 0.000 1.980 373 V N 0.386 120.241 119.914 -0.098 0.000 2.720 373 V HA -0.231 3.889 4.120 0.001 0.000 0.256 373 V C 2.193 178.237 176.094 -0.084 0.000 1.082 373 V CA 1.682 63.913 62.300 -0.115 0.000 1.101 373 V CB -1.231 30.503 31.823 -0.149 0.000 0.693 373 V HN 0.302 nan 8.190 nan 0.000 0.479 374 E N 2.092 122.200 120.200 -0.154 0.000 2.273 374 E HA -0.300 4.050 4.350 0.001 0.000 0.198 374 E C 1.998 178.478 176.600 -0.200 0.000 1.002 374 E CA 1.745 57.991 56.400 -0.257 0.000 0.828 374 E CB -0.538 28.681 29.700 -0.801 0.000 0.747 374 E HN 0.690 nan 8.360 nan 0.000 0.491 375 R N 0.632 121.017 120.500 -0.191 0.000 2.299 375 R HA 0.239 4.579 4.340 0.001 0.000 0.197 375 R C 0.798 177.045 176.300 -0.088 0.000 0.971 375 R CA 0.454 56.462 56.100 -0.153 0.000 1.030 375 R CB 0.234 30.404 30.300 -0.216 0.000 0.932 375 R HN 0.132 nan 8.270 nan 0.000 0.477 376 A N 0.980 123.780 122.820 -0.033 0.000 2.363 376 A HA 0.092 4.412 4.320 0.001 0.000 0.270 376 A C 0.565 178.155 177.584 0.010 0.000 1.121 376 A CA -0.317 51.739 52.037 0.032 0.000 0.800 376 A CB 0.810 19.956 19.000 0.244 0.000 1.052 376 A HN 0.116 nan 8.150 nan 0.000 0.493 377 E N 1.259 121.433 120.200 -0.042 0.000 2.415 377 E HA 0.074 4.425 4.350 0.001 0.000 0.197 377 E C 0.440 176.944 176.600 -0.160 0.000 1.007 377 E CA 0.559 56.918 56.400 -0.068 0.000 0.890 377 E CB 0.122 29.793 29.700 -0.049 0.000 0.891 377 E HN 0.668 nan 8.360 nan 0.000 0.496 378 S N 0.257 115.789 115.700 -0.280 0.000 2.573 378 S HA 0.115 4.586 4.470 0.001 0.000 0.277 378 S C 0.165 174.329 174.600 -0.726 0.000 1.346 378 S CA -0.197 57.707 58.200 -0.494 0.000 1.034 378 S CB 1.153 63.981 63.200 -0.620 0.000 0.879 378 S HN 0.107 nan 8.310 nan 0.000 0.528 379 T N 2.594 116.801 114.554 -0.578 0.000 2.910 379 T HA 0.482 4.832 4.350 0.001 0.000 0.293 379 T C -0.539 173.826 174.700 -0.557 0.000 1.015 379 T CA 0.049 61.863 62.100 -0.477 0.000 1.094 379 T CB -0.095 68.489 68.868 -0.473 0.000 0.968 379 T HN 0.352 nan 8.240 nan 0.000 0.521 380 F N 1.849 121.783 119.950 -0.025 0.000 2.532 380 F HA 0.661 5.188 4.527 0.001 0.000 0.321 380 F C -0.299 175.269 175.800 -0.387 0.000 1.089 380 F CA -1.339 56.521 58.000 -0.234 0.000 0.926 380 F CB 1.503 40.326 39.000 -0.296 0.000 1.168 380 F HN 0.255 nan 8.300 nan 0.000 0.459 381 L N 3.567 124.421 121.223 -0.615 0.000 2.376 381 L HA 0.626 4.966 4.340 0.001 0.000 0.275 381 L C -1.833 174.704 176.870 -0.554 0.000 0.987 381 L CA -0.523 53.892 54.840 -0.708 0.000 0.828 381 L CB 0.723 41.927 42.059 -1.426 0.000 1.249 381 L HN 0.405 nan 8.230 nan 0.000 0.409 382 F N 5.663 125.479 119.950 -0.224 0.000 2.415 382 F HA 0.564 5.092 4.527 0.000 0.000 0.348 382 F C -0.270 175.448 175.800 -0.137 0.000 1.119 382 F CA -0.428 57.476 58.000 -0.159 0.000 1.069 382 F CB 1.420 40.339 39.000 -0.135 0.000 1.124 382 F HN 0.241 nan 8.300 nan 0.000 0.472 383 L N 5.042 126.303 121.223 0.063 0.000 2.298 383 L HA 0.664 5.004 4.340 0.001 0.000 0.284 383 L C -0.920 176.040 176.870 0.149 0.000 1.013 383 L CA -0.806 54.093 54.840 0.099 0.000 0.824 383 L CB 1.535 43.658 42.059 0.107 0.000 1.221 383 L HN 0.296 nan 8.230 nan 0.000 0.418 384 V N 1.731 121.734 119.914 0.149 0.000 2.656 384 V HA 0.571 4.692 4.120 0.001 0.000 0.307 384 V C 0.416 176.630 176.094 0.201 0.000 1.051 384 V CA -0.590 61.800 62.300 0.151 0.000 0.893 384 V CB 2.074 33.945 31.823 0.080 0.000 0.999 384 V HN 0.828 nan 8.190 nan 0.000 0.426 385 G N 1.879 110.798 108.800 0.198 0.000 2.327 385 G HA2 0.365 4.326 3.960 0.001 0.000 0.302 385 G HA3 0.365 4.326 3.960 0.001 0.000 0.302 385 G C 0.304 175.300 174.900 0.161 0.000 1.113 385 G CA -0.199 45.020 45.100 0.198 0.000 0.921 385 G HN 0.805 nan 8.290 nan 0.000 0.425 386 Q N 1.453 121.332 119.800 0.131 0.000 2.291 386 Q HA -0.098 4.242 4.340 0.001 0.000 0.205 386 Q C 1.072 177.109 176.000 0.062 0.000 0.970 386 Q CA 1.345 57.195 55.803 0.078 0.000 0.876 386 Q CB 0.234 29.008 28.738 0.060 0.000 0.935 386 Q HN 0.620 nan 8.270 nan 0.000 0.455 387 D N 0.067 120.530 120.400 0.105 0.000 2.463 387 D HA -0.007 4.634 4.640 0.001 0.000 0.224 387 D C -0.916 175.447 176.300 0.105 0.000 1.174 387 D CA -0.162 53.890 54.000 0.088 0.000 0.829 387 D CB -0.007 40.898 40.800 0.175 0.000 0.993 387 D HN 0.086 nan 8.370 nan 0.000 0.497 388 D N 0.306 120.781 120.400 0.124 0.000 2.426 388 D HA -0.118 4.522 4.640 0.001 0.000 0.261 388 D C 0.556 176.888 176.300 0.053 0.000 1.245 388 D CA 0.490 54.615 54.000 0.208 0.000 0.917 388 D CB 0.384 41.369 40.800 0.308 0.000 1.123 388 D HN 0.369 nan 8.370 nan 0.000 0.508 389 H N 2.999 122.170 119.070 0.168 0.000 2.586 389 H HA 0.001 4.558 4.556 0.001 0.000 0.273 389 H C 1.239 176.566 175.328 -0.002 0.000 0.997 389 H CA -0.019 56.071 56.048 0.069 0.000 1.177 389 H CB 0.519 30.289 29.762 0.014 0.000 1.471 389 H HN 0.463 nan 8.280 nan 0.000 0.538 390 N N 0.626 119.356 118.700 0.049 0.000 2.135 390 N HA -0.084 4.656 4.740 0.001 0.000 0.186 390 N C 0.064 175.557 175.510 -0.028 0.000 1.027 390 N CA 1.151 54.081 53.050 -0.200 0.000 0.849 390 N CB 0.473 38.408 38.487 -0.920 0.000 1.002 390 N HN 0.205 nan 8.380 nan 0.000 0.425 391 W N -1.530 119.774 121.300 0.007 0.000 2.937 391 W HA 0.455 5.116 4.660 0.001 0.000 0.360 391 W C -1.526 175.013 176.519 0.034 0.000 1.215 391 W CA -1.378 56.010 57.345 0.073 0.000 1.183 391 W CB 0.084 29.682 29.460 0.230 0.000 1.458 391 W HN -0.387 nan 8.180 nan 0.000 0.574 392 K N 1.857 122.331 120.400 0.122 0.000 2.155 392 K HA 0.260 4.580 4.320 0.001 0.000 0.240 392 K C 0.939 177.396 176.600 -0.238 0.000 1.193 392 K CA 0.048 56.238 56.287 -0.162 0.000 1.104 392 K CB 0.490 32.766 32.500 -0.373 0.000 1.558 392 K HN 0.441 nan 8.250 nan 0.000 0.313 393 S N 1.584 117.367 115.700 0.139 0.000 2.356 393 S HA -0.195 4.276 4.470 0.001 0.000 0.223 393 S C 1.832 176.461 174.600 0.048 0.000 1.032 393 S CA 1.185 59.504 58.200 0.199 0.000 1.005 393 S CB 0.021 63.447 63.200 0.376 0.000 0.867 393 S HN 0.641 nan 8.310 nan 0.000 0.449 394 E N 0.203 120.416 120.200 0.021 0.000 2.051 394 E HA -0.197 4.153 4.350 0.001 0.000 0.192 394 E C 1.861 178.411 176.600 -0.083 0.000 0.991 394 E CA 1.126 57.505 56.400 -0.034 0.000 0.799 394 E CB -0.218 29.472 29.700 -0.018 0.000 0.748 394 E HN 0.501 nan 8.360 nan 0.000 0.449 395 F N 0.577 120.381 119.950 -0.243 0.000 2.065 395 F HA -0.297 4.231 4.527 0.000 0.000 0.298 395 F C 1.782 177.424 175.800 -0.264 0.000 1.112 395 F CA 1.744 59.572 58.000 -0.287 0.000 1.212 395 F CB -0.600 38.166 39.000 -0.389 0.000 0.975 395 F HN 0.097 nan 8.300 nan 0.000 0.476 396 Y N 0.600 120.693 120.300 -0.346 0.000 2.181 396 Y HA -0.120 4.430 4.550 0.000 0.000 0.288 396 Y C 2.693 178.259 175.900 -0.556 0.000 1.146 396 Y CA 0.875 58.661 58.100 -0.523 0.000 1.164 396 Y CB -1.685 36.512 38.460 -0.438 0.000 0.982 396 Y HN 0.199 nan 8.280 nan 0.000 0.515 397 A N 0.373 122.975 122.820 -0.364 0.000 1.902 397 A HA -0.200 4.120 4.320 0.001 0.000 0.217 397 A C 2.158 179.317 177.584 -0.708 0.000 1.181 397 A CA 1.825 53.390 52.037 -0.786 0.000 0.623 397 A CB -0.707 17.934 19.000 -0.598 0.000 0.818 397 A HN 0.417 nan 8.150 nan 0.000 0.443 398 N N 0.157 118.594 118.700 -0.439 0.000 2.084 398 N HA -0.129 4.612 4.740 0.001 0.000 0.190 398 N C 1.589 176.909 175.510 -0.317 0.000 1.030 398 N CA 1.484 54.338 53.050 -0.327 0.000 0.849 398 N CB -0.373 37.980 38.487 -0.223 0.000 1.012 398 N HN 0.439 nan 8.380 nan 0.000 0.423 399 E N 0.842 120.811 120.200 -0.385 0.000 2.150 399 E HA -0.025 4.326 4.350 0.001 0.000 0.193 399 E C 1.872 178.419 176.600 -0.089 0.000 0.985 399 E CA 0.644 56.895 56.400 -0.247 0.000 0.814 399 E CB -0.308 29.191 29.700 -0.335 0.000 0.752 399 E HN 0.332 nan 8.360 nan 0.000 0.466 400 A N 0.931 123.596 122.820 -0.258 0.000 1.877 400 A HA -0.210 4.110 4.320 0.001 0.000 0.216 400 A C 2.578 180.058 177.584 -0.172 0.000 1.186 400 A CA 1.558 53.459 52.037 -0.227 0.000 0.620 400 A CB -1.164 17.592 19.000 -0.406 0.000 0.822 400 A HN 0.437 nan 8.150 nan 0.000 0.443 401 C N -0.070 119.068 119.300 -0.270 0.000 2.413 401 C HA -0.093 4.367 4.460 0.001 0.000 0.277 401 C C 2.659 177.606 174.990 -0.072 0.000 1.265 401 C CA 1.627 60.552 59.018 -0.156 0.000 1.752 401 C CB -1.183 26.437 27.740 -0.201 0.000 1.998 401 C HN 0.602 nan 8.230 nan 0.000 0.489 402 K N -0.041 120.310 120.400 -0.083 0.000 2.057 402 K HA -0.127 4.193 4.320 0.001 0.000 0.206 402 K C 2.324 178.915 176.600 -0.015 0.000 1.050 402 K CA 1.365 57.621 56.287 -0.051 0.000 0.935 402 K CB -0.368 32.090 32.500 -0.070 0.000 0.715 402 K HN 0.308 nan 8.250 nan 0.000 0.439 403 R N 1.794 122.297 120.500 0.005 0.000 2.083 403 R HA -0.086 4.254 4.340 0.001 0.000 0.237 403 R C 2.042 178.403 176.300 0.102 0.000 1.137 403 R CA 1.377 57.503 56.100 0.042 0.000 0.951 403 R CB -0.770 29.583 30.300 0.088 0.000 0.851 403 R HN 0.123 nan 8.270 nan 0.000 0.434 404 L N 0.190 121.453 121.223 0.066 0.000 2.017 404 L HA -0.210 4.131 4.340 0.001 0.000 0.208 404 L C 2.640 179.571 176.870 0.102 0.000 1.073 404 L CA 1.784 56.677 54.840 0.088 0.000 0.745 404 L CB -0.497 41.621 42.059 0.098 0.000 0.894 404 L HN 0.332 nan 8.230 nan 0.000 0.432 405 Q N -0.452 119.385 119.800 0.062 0.000 2.167 405 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 405 Q C 2.349 178.367 176.000 0.031 0.000 0.970 405 Q CA 1.282 57.110 55.803 0.042 0.000 0.855 405 Q CB -0.249 28.497 28.738 0.014 0.000 0.911 405 Q HN 0.564 nan 8.270 nan 0.000 0.438 406 A N 0.468 123.307 122.820 0.032 0.000 2.131 406 A HA -0.177 4.143 4.320 0.001 0.000 0.220 406 A C 0.736 178.231 177.584 -0.148 0.000 1.158 406 A CA 1.359 53.370 52.037 -0.043 0.000 0.665 406 A CB -0.351 18.622 19.000 -0.046 0.000 0.795 406 A HN 0.357 nan 8.150 nan 0.000 0.460 407 H N -2.157 116.903 119.070 -0.016 0.000 2.581 407 H HA 0.397 4.953 4.556 0.001 0.000 0.275 407 H C 1.339 176.667 175.328 -0.000 0.000 1.126 407 H CA 0.167 56.210 56.048 -0.010 0.000 1.097 407 H CB 0.343 30.100 29.762 -0.008 0.000 1.626 407 H HN 0.481 nan 8.280 nan 0.000 0.565 408 G N 1.226 110.071 108.800 0.076 0.000 2.153 408 G HA2 -0.320 3.641 3.960 0.001 0.000 0.252 408 G HA3 -0.320 3.641 3.960 0.001 0.000 0.252 408 G C 0.256 175.195 174.900 0.064 0.000 0.994 408 G CA -0.227 44.904 45.100 0.051 0.000 0.698 408 G HN 0.142 nan 8.290 nan 0.000 0.521 409 R N 0.037 120.589 120.500 0.087 0.000 2.582 409 R HA 0.379 4.719 4.340 0.001 0.000 0.271 409 R C 1.205 177.551 176.300 0.076 0.000 1.078 409 R CA -0.595 55.554 56.100 0.082 0.000 1.127 409 R CB 0.301 30.664 30.300 0.104 0.000 1.038 409 R HN 0.453 nan 8.270 nan 0.000 0.500 410 R N 1.171 121.713 120.500 0.071 0.000 2.758 410 R HA -0.047 4.293 4.340 0.001 0.000 0.263 410 R C 0.523 176.880 176.300 0.095 0.000 1.010 410 R CA 0.457 56.599 56.100 0.070 0.000 1.114 410 R CB 0.350 30.687 30.300 0.060 0.000 0.985 410 R HN 0.359 nan 8.270 nan 0.000 0.439 411 K N 4.102 124.550 120.400 0.080 0.000 2.349 411 K HA 0.152 4.472 4.320 0.001 0.000 0.288 411 K C -2.006 174.664 176.600 0.116 0.000 1.058 411 K CA -1.481 54.855 56.287 0.081 0.000 0.953 411 K CB 0.643 33.172 32.500 0.049 0.000 0.997 411 K HN 0.308 nan 8.250 nan 0.000 0.477 412 P HA 0.033 nan 4.420 nan 0.000 0.278 412 P C -1.229 176.166 177.300 0.159 0.000 1.238 412 P CA -0.402 62.838 63.100 0.234 0.000 0.794 412 P CB 0.899 32.860 31.700 0.435 0.000 0.955 413 Q N 1.615 121.494 119.800 0.132 0.000 2.304 413 Q HA 0.355 4.695 4.340 0.001 0.000 0.260 413 Q C -0.843 175.208 176.000 0.085 0.000 0.965 413 Q CA -0.251 55.591 55.803 0.066 0.000 0.898 413 Q CB 0.222 28.977 28.738 0.028 0.000 1.196 413 Q HN 0.404 nan 8.270 nan 0.000 0.402 414 I N 5.356 125.942 120.570 0.027 0.000 2.418 414 I HA 0.363 4.534 4.170 0.001 0.000 0.287 414 I C -0.653 175.419 176.117 -0.076 0.000 1.008 414 I CA -0.575 60.728 61.300 0.006 0.000 1.104 414 I CB 1.635 39.592 38.000 -0.071 0.000 1.264 414 I HN 0.546 nan 8.210 nan 0.000 0.438 415 I N 5.833 126.331 120.570 -0.121 0.000 2.362 415 I HA 0.316 4.487 4.170 0.001 0.000 0.289 415 I C -0.592 175.288 176.117 -0.395 0.000 0.994 415 I CA -0.476 60.652 61.300 -0.286 0.000 1.158 415 I CB 1.738 39.530 38.000 -0.346 0.000 1.315 415 I HN 0.544 nan 8.210 nan 0.000 0.451 416 C N 7.590 126.660 119.300 -0.385 0.000 2.281 416 C HA 0.519 4.979 4.460 0.001 0.000 0.323 416 C C -0.568 174.242 174.990 -0.300 0.000 1.270 416 C CA -0.477 58.389 59.018 -0.254 0.000 1.559 416 C CB -0.266 27.404 27.740 -0.118 0.000 2.239 416 C HN 0.596 nan 8.230 nan 0.000 0.488 417 Y N 6.352 126.648 120.300 -0.007 0.000 2.367 417 Y HA 0.385 4.935 4.550 0.001 0.000 0.342 417 Y C -1.845 174.057 175.900 0.004 0.000 0.979 417 Y CA -2.474 55.617 58.100 -0.015 0.000 1.161 417 Y CB 0.536 38.970 38.460 -0.044 0.000 1.155 417 Y HN 0.576 nan 8.280 nan 0.000 0.503 418 P HA 0.028 nan 4.420 nan 0.000 0.269 418 P C -0.392 176.978 177.300 0.117 0.000 1.209 418 P CA 0.040 63.201 63.100 0.101 0.000 0.776 418 P CB 0.451 32.193 31.700 0.070 0.000 0.876 419 E N -1.638 118.631 120.200 0.115 0.000 2.440 419 E HA -0.187 4.164 4.350 0.001 0.000 0.246 419 E C -0.631 176.076 176.600 0.177 0.000 1.165 419 E CA 0.718 57.197 56.400 0.132 0.000 0.726 419 E CB -2.027 27.735 29.700 0.104 0.000 1.271 419 E HN 0.427 nan 8.360 nan 0.000 0.397 420 T N -0.166 114.508 114.554 0.201 0.000 2.841 420 T HA 0.563 4.913 4.350 0.001 0.000 0.283 420 T C 0.517 175.424 174.700 0.344 0.000 1.000 420 T CA -0.199 62.057 62.100 0.261 0.000 0.977 420 T CB 1.864 70.776 68.868 0.073 0.000 0.979 420 T HN 0.275 nan 8.240 nan 0.000 0.446 421 G N 0.112 109.253 108.800 0.569 0.000 2.606 421 G HA2 0.296 4.256 3.960 0.001 0.000 0.262 421 G HA3 0.296 4.256 3.960 0.001 0.000 0.262 421 G C 0.655 175.806 174.900 0.419 0.000 1.394 421 G CA -0.106 45.258 45.100 0.440 0.000 1.044 421 G HN 0.805 nan 8.290 nan 0.000 0.553 422 H N -1.110 118.133 119.070 0.288 0.000 2.321 422 H HA -0.007 4.550 4.556 0.001 0.000 0.300 422 H C 0.340 175.637 175.328 -0.051 0.000 1.087 422 H CA 1.175 57.270 56.048 0.078 0.000 1.319 422 H CB -0.283 29.462 29.762 -0.028 0.000 1.379 422 H HN 0.304 nan 8.280 nan 0.000 0.501 423 Y N 0.975 121.321 120.300 0.076 0.000 2.570 423 Y HA 0.181 4.731 4.550 0.000 0.000 0.336 423 Y C -0.044 175.940 175.900 0.139 0.000 1.284 423 Y CA -0.293 57.781 58.100 -0.044 0.000 1.761 423 Y CB -0.452 37.921 38.460 -0.146 0.000 1.724 423 Y HN 0.138 nan 8.280 nan 0.000 0.455 424 I N 3.532 124.157 120.570 0.092 0.000 2.372 424 I HA 0.033 4.203 4.170 0.001 0.000 0.298 424 I C 0.352 176.484 176.117 0.025 0.000 1.137 424 I CA 0.009 61.302 61.300 -0.011 0.000 1.314 424 I CB -0.075 37.850 38.000 -0.124 0.000 1.444 424 I HN 0.432 nan 8.210 nan 0.000 0.541 425 E N 7.436 127.689 120.200 0.087 0.000 2.292 425 E HA 0.417 4.768 4.350 0.001 0.000 0.258 425 E C -2.218 174.396 176.600 0.023 0.000 1.115 425 E CA -1.868 54.559 56.400 0.045 0.000 0.929 425 E CB 0.236 29.897 29.700 -0.066 0.000 1.161 425 E HN 0.182 nan 8.360 nan 0.000 0.453 426 P HA 0.059 nan 4.420 nan 0.000 0.269 426 P C -2.453 174.789 177.300 -0.098 0.000 1.217 426 P CA -0.771 62.144 63.100 -0.308 0.000 0.783 426 P CB -0.530 30.985 31.700 -0.309 0.000 0.898 427 P HA -0.101 nan 4.420 nan 0.000 0.263 427 P C -0.505 176.588 177.300 -0.344 0.000 1.175 427 P CA 0.919 63.674 63.100 -0.576 0.000 0.761 427 P CB -0.266 30.908 31.700 -0.878 0.000 0.794 428 Y N -1.069 119.245 120.300 0.023 0.000 4.936 428 Y HA -0.222 4.328 4.550 0.000 0.000 0.260 428 Y C 0.521 176.542 175.900 0.202 0.000 0.928 428 Y CA 0.110 58.184 58.100 -0.043 0.000 1.869 428 Y CB -3.294 34.870 38.460 -0.493 0.000 1.344 428 Y HN 0.234 nan 8.280 nan 0.000 0.521 429 F N 4.915 125.151 119.950 0.476 0.000 2.541 429 F HA 0.253 4.780 4.527 0.000 0.000 0.378 429 F C -1.244 174.693 175.800 0.228 0.000 1.068 429 F CA -1.927 56.283 58.000 0.351 0.000 1.199 429 F CB 0.271 39.352 39.000 0.134 0.000 1.091 429 F HN -0.214 nan 8.300 nan 0.000 0.555 430 P HA -0.010 nan 4.420 nan 0.000 0.269 430 P C -0.561 176.863 177.300 0.207 0.000 1.215 430 P CA -0.409 62.852 63.100 0.268 0.000 0.780 430 P CB 0.958 32.786 31.700 0.214 0.000 0.898 431 L N 3.574 124.895 121.223 0.164 0.000 2.410 431 L HA 0.135 4.475 4.340 0.001 0.000 0.273 431 L C -0.295 176.598 176.870 0.038 0.000 1.152 431 L CA -0.131 54.709 54.840 -0.001 0.000 0.855 431 L CB -0.201 41.814 42.059 -0.074 0.000 1.129 431 L HN 0.445 nan 8.230 nan 0.000 0.463 432 C N 6.727 126.017 119.300 -0.017 0.000 2.223 432 C HA 0.435 4.895 4.460 0.001 0.000 0.324 432 C C 1.605 176.665 174.990 0.117 0.000 1.196 432 C CA -0.599 58.438 59.018 0.032 0.000 1.628 432 C CB -0.473 27.221 27.740 -0.078 0.000 2.229 432 C HN 1.050 nan 8.230 nan 0.000 0.486 433 R N 3.458 124.022 120.500 0.106 0.000 2.153 433 R HA 0.249 4.590 4.340 0.001 0.000 0.218 433 R C 0.649 176.997 176.300 0.080 0.000 1.072 433 R CA 0.963 57.114 56.100 0.086 0.000 0.990 433 R CB 0.133 30.429 30.300 -0.006 0.000 0.889 433 R HN 0.736 nan 8.270 nan 0.000 0.452 434 A N 0.581 123.448 122.820 0.078 0.000 2.517 434 A HA 0.562 4.882 4.320 0.001 0.000 0.297 434 A C -0.901 176.764 177.584 0.135 0.000 1.050 434 A CA -0.620 51.362 52.037 -0.091 0.000 0.694 434 A CB 1.676 20.349 19.000 -0.545 0.000 1.277 434 A HN 0.131 nan 8.150 nan 0.000 0.400 435 S N 0.624 116.461 115.700 0.229 0.000 2.615 435 S HA 0.793 5.263 4.470 0.001 0.000 0.269 435 S C -0.785 173.926 174.600 0.186 0.000 1.161 435 S CA -0.327 58.032 58.200 0.266 0.000 0.817 435 S CB 0.844 64.262 63.200 0.363 0.000 1.131 435 S HN 2.166 nan 8.310 nan 0.000 0.467 443 P HA 0.431 nan 4.420 nan 0.000 0.269 443 P C -0.217 177.089 177.300 0.010 0.000 1.263 443 P CA 0.169 63.310 63.100 0.068 0.000 0.813 443 P CB 0.020 31.831 31.700 0.185 0.000 0.868 444 I N 2.641 123.097 120.570 -0.189 0.000 2.525 444 I HA 0.526 4.696 4.170 0.001 0.000 0.301 444 I C 0.502 176.216 176.117 -0.671 0.000 0.992 444 I CA -1.797 59.269 61.300 -0.390 0.000 1.162 444 I CB 1.603 39.305 38.000 -0.496 0.000 1.332 444 I HN 0.153 nan 8.210 nan 0.000 0.458 445 I N 1.422 121.652 120.570 -0.567 0.000 2.638 445 I HA 0.278 4.448 4.170 0.001 0.000 0.286 445 I C -0.417 175.374 176.117 -0.544 0.000 1.088 445 I CA -0.230 60.737 61.300 -0.555 0.000 1.397 445 I CB 0.829 38.571 38.000 -0.429 0.000 1.414 445 I HN 0.863 nan 8.210 nan 0.000 0.566 446 W N 3.880 125.195 121.300 0.026 0.000 3.013 446 W HA 0.485 5.145 4.660 -0.000 0.000 0.280 446 W C 1.141 177.792 176.519 0.220 0.000 1.249 446 W CA 0.633 58.072 57.345 0.156 0.000 1.577 446 W CB 0.290 29.905 29.460 0.259 0.000 1.057 446 W HN 1.038 nan 8.180 nan 0.000 0.613 447 G N 0.538 109.546 108.800 0.345 0.000 2.707 447 G HA2 0.386 4.346 3.960 0.001 0.000 0.686 447 G HA3 0.386 4.346 3.960 0.001 0.000 0.686 447 G C -0.138 174.923 174.900 0.269 0.000 1.315 447 G CA -0.482 44.843 45.100 0.375 0.000 0.832 447 G HN 1.059 nan 8.290 nan 0.000 0.573 448 G N -0.351 108.596 108.800 0.244 0.000 2.640 448 G HA2 0.493 4.453 3.960 0.001 0.000 0.686 448 G HA3 0.493 4.453 3.960 0.001 0.000 0.686 448 G C -0.848 174.138 174.900 0.143 0.000 1.229 448 G CA 0.251 45.484 45.100 0.222 0.000 0.796 448 G HN 1.217 nan 8.290 nan 0.000 0.654 449 E N 1.963 122.254 120.200 0.152 0.000 2.183 449 E HA 0.453 4.804 4.350 0.001 0.000 0.271 449 E C -1.715 174.960 176.600 0.125 0.000 0.919 449 E CA -1.837 54.635 56.400 0.120 0.000 0.781 449 E CB 2.051 31.815 29.700 0.106 0.000 1.140 449 E HN 0.155 nan 8.360 nan 0.000 0.402 450 P HA -0.213 nan 4.420 nan 0.000 0.215 450 P C 1.384 178.718 177.300 0.058 0.000 1.163 450 P CA 1.690 64.903 63.100 0.188 0.000 0.894 450 P CB 0.332 32.214 31.700 0.304 0.000 0.791 451 R N -0.577 119.905 120.500 -0.031 0.000 2.062 451 R HA -0.051 4.290 4.340 0.001 0.000 0.229 451 R C 2.155 178.242 176.300 -0.356 0.000 1.128 451 R CA 1.611 57.442 56.100 -0.448 0.000 0.960 451 R CB -0.911 29.279 30.300 -0.184 0.000 0.855 451 R HN 0.054 nan 8.270 nan 0.000 0.432 452 A N 0.838 123.585 122.820 -0.120 0.000 1.877 452 A HA -0.233 4.088 4.320 0.001 0.000 0.216 452 A C 2.182 179.718 177.584 -0.081 0.000 1.186 452 A CA 1.642 53.636 52.037 -0.072 0.000 0.620 452 A CB -1.118 17.892 19.000 0.018 0.000 0.822 452 A HN 0.562 nan 8.150 nan 0.000 0.443 453 H N 0.293 119.304 119.070 -0.099 0.000 2.319 453 H HA 0.002 4.558 4.556 0.001 0.000 0.299 453 H C 1.513 176.734 175.328 -0.179 0.000 1.092 453 H CA 1.142 57.136 56.048 -0.090 0.000 1.302 453 H CB -0.422 29.340 29.762 -0.001 0.000 1.373 453 H HN 0.487 nan 8.280 nan 0.000 0.497 457 Q N 0.296 119.805 119.800 -0.485 0.000 2.084 457 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 457 Q C 1.921 177.776 176.000 -0.243 0.000 0.978 457 Q CA 1.950 57.557 55.803 -0.326 0.000 0.844 457 Q CB -0.170 28.434 28.738 -0.223 0.000 0.898 457 Q HN 0.505 nan 8.270 nan 0.000 0.426 458 V N 1.019 120.763 119.914 -0.283 0.000 2.358 458 V HA -0.259 3.861 4.120 0.001 0.000 0.246 458 V C 1.738 177.808 176.094 -0.041 0.000 1.047 458 V CA 2.179 64.359 62.300 -0.199 0.000 1.035 458 V CB -0.470 31.214 31.823 -0.232 0.000 0.658 458 V HN 0.394 nan 8.190 nan 0.000 0.452 459 D N -0.078 120.268 120.400 -0.091 0.000 2.123 459 D HA -0.095 4.546 4.640 0.001 0.000 0.200 459 D C 2.143 178.484 176.300 0.069 0.000 0.976 459 D CA 1.259 55.268 54.000 0.014 0.000 0.831 459 D CB -0.163 40.678 40.800 0.068 0.000 0.974 459 D HN 0.344 nan 8.370 nan 0.000 0.469 460 A N 0.399 123.195 122.820 -0.040 0.000 1.940 460 A HA -0.201 4.119 4.320 0.001 0.000 0.219 460 A C 2.225 179.906 177.584 0.162 0.000 1.176 460 A CA 1.256 53.332 52.037 0.064 0.000 0.631 460 A CB -1.422 17.544 19.000 -0.057 0.000 0.814 460 A HN 0.656 nan 8.150 nan 0.000 0.446 461 W N 0.620 121.892 121.300 -0.046 0.000 2.381 461 W HA -0.162 4.498 4.660 0.001 0.000 0.301 461 W C 1.950 178.498 176.519 0.048 0.000 1.205 461 W CA 1.704 59.053 57.345 0.007 0.000 1.285 461 W CB -0.050 29.409 29.460 -0.001 0.000 1.133 461 W HN 0.345 nan 8.180 nan 0.000 0.521 462 K N -0.244 120.257 120.400 0.168 0.000 2.057 462 K HA -0.211 4.109 4.320 0.001 0.000 0.206 462 K C 2.155 178.792 176.600 0.061 0.000 1.050 462 K CA 1.325 57.666 56.287 0.090 0.000 0.935 462 K CB -0.377 32.188 32.500 0.109 0.000 0.715 462 K HN 0.047 nan 8.250 nan 0.000 0.439 463 Q N 0.824 120.666 119.800 0.070 0.000 2.030 463 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 463 Q C 2.408 178.401 176.000 -0.011 0.000 0.986 463 Q CA 1.529 57.359 55.803 0.045 0.000 0.843 463 Q CB -0.574 28.197 28.738 0.055 0.000 0.904 463 Q HN 0.362 nan 8.270 nan 0.000 0.420 464 L N -0.433 120.742 121.223 -0.080 0.000 2.079 464 L HA -0.169 4.171 4.340 0.001 0.000 0.210 464 L C 2.215 179.008 176.870 -0.130 0.000 1.081 464 L CA 1.750 56.466 54.840 -0.208 0.000 0.752 464 L CB -0.938 41.005 42.059 -0.194 0.000 0.896 464 L HN 0.037 nan 8.230 nan 0.000 0.433 465 Q N 0.173 119.929 119.800 -0.073 0.000 2.046 465 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 465 Q C 2.238 178.377 176.000 0.231 0.000 0.975 465 Q CA 2.247 58.084 55.803 0.056 0.000 0.836 465 Q CB -0.461 28.300 28.738 0.039 0.000 0.896 465 Q HN 0.657 nan 8.270 nan 0.000 0.428 466 T N 1.041 115.711 114.554 0.193 0.000 2.635 466 T HA -0.210 4.140 4.350 0.001 0.000 0.267 466 T C 1.400 176.222 174.700 0.204 0.000 1.040 466 T CA 1.513 63.737 62.100 0.207 0.000 1.156 466 T CB -0.519 68.433 68.868 0.140 0.000 0.863 466 T HN 0.277 nan 8.240 nan 0.000 0.430 467 F N 0.855 120.800 119.950 -0.008 0.000 2.069 467 F HA -0.129 4.398 4.527 0.001 0.000 0.298 467 F C 1.846 177.677 175.800 0.052 0.000 1.113 467 F CA 1.406 59.390 58.000 -0.026 0.000 1.214 467 F CB -0.335 38.522 39.000 -0.240 0.000 0.978 467 F HN 0.058 nan 8.300 nan 0.000 0.474 468 F N 0.181 120.187 119.950 0.094 0.000 2.146 468 F HA -0.143 4.384 4.527 0.000 0.000 0.298 468 F C 2.562 178.429 175.800 0.113 0.000 1.096 468 F CA 1.902 59.857 58.000 -0.076 0.000 1.275 468 F CB -1.470 37.243 39.000 -0.478 0.000 1.008 468 F HN 0.093 nan 8.300 nan 0.000 0.480 469 H N -0.764 118.594 119.070 0.479 0.000 2.421 469 H HA -0.147 4.410 4.556 0.001 0.000 0.298 469 H C 2.309 177.681 175.328 0.072 0.000 1.087 469 H CA 1.562 57.779 56.048 0.281 0.000 1.330 469 H CB 0.055 29.921 29.762 0.173 0.000 1.388 469 H HN 0.151 nan 8.280 nan 0.000 0.526 470 K N 0.008 120.457 120.400 0.081 0.000 2.007 470 K HA -0.132 4.189 4.320 0.001 0.000 0.206 470 K C 1.480 177.903 176.600 -0.296 0.000 1.047 470 K CA 1.255 57.439 56.287 -0.171 0.000 0.937 470 K CB 0.148 32.443 32.500 -0.341 0.000 0.718 470 K HN 0.469 nan 8.250 nan 0.000 0.438 471 H N -0.591 118.366 119.070 -0.188 0.000 2.544 471 H HA 0.064 4.620 4.556 0.001 0.000 0.269 471 H C 0.302 175.583 175.328 -0.079 0.000 0.970 471 H CA 0.279 56.201 56.048 -0.211 0.000 1.219 471 H CB 0.435 29.928 29.762 -0.448 0.000 1.421 471 H HN 0.061 nan 8.280 nan 0.000 0.555 472 L N 0.000 121.285 121.223 0.104 0.000 2.949 472 L HA 0.000 4.340 4.340 0.001 0.000 0.249 472 L CA 0.000 54.913 54.840 0.122 0.000 0.813 472 L CB 0.000 42.172 42.059 0.189 0.000 0.961 472 L HN 0.000 nan 8.230 nan 0.000 0.502