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 1yjl_1_A DATA FIRST_RESID 50 DATA SEQUENCE TIGPVTPLDA SDFALDIRMP GVTPKESDTY FcMSMRLPVD EEAFVIDFKP DATA SEQUENCE RXXXXTVHHM LLFGcNMPSS TGSYWFcDEG TcTDKANILY AWARNAPPTR DATA SEQUENCE LPKGVGFRVG GETGSKYFVL QVHYGDISAF RDNHKDCSGV SVHLTRVPQP DATA SEQUENCE LIAGMYLMMS VDTVIPPGEK VVNADIScQY KMYPMHVFAY RVHTHHLGKV DATA SEQUENCE VSGYRVRNGQ WTLIGRQNPQ LPQAFYPVEH PVDVTFGDIL AARcVFTXXX DATA SEQUENCE XXXXXXXXXX XXXXIcNLYI MYYMEAKYAL SFMTcTKNVA PDMFRTIPAE DATA SEQUENCE ANIPIP 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.695 174.700 -0.008 0.000 1.109 50 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 50 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 51 I N 3.999 124.562 120.570 -0.011 0.000 3.311 51 I HA 0.105 4.275 4.170 -0.000 0.000 0.304 51 I C 1.457 177.571 176.117 -0.004 0.000 1.245 51 I CA 0.352 61.645 61.300 -0.011 0.000 1.369 51 I CB -0.565 37.425 38.000 -0.018 0.000 1.433 51 I HN 0.379 nan 8.210 nan 0.000 0.525 52 G N 8.062 116.862 108.800 0.001 0.000 2.664 52 G HA2 0.121 4.081 3.960 -0.000 0.000 0.242 52 G HA3 0.121 4.081 3.960 -0.000 0.000 0.242 52 G C -0.939 173.971 174.900 0.016 0.000 1.225 52 G CA -0.834 44.270 45.100 0.007 0.000 0.849 52 G HN 0.499 nan 8.290 nan 0.000 0.581 53 P HA -0.086 nan 4.420 nan 0.000 0.216 53 P C 0.411 177.745 177.300 0.056 0.000 1.150 53 P CA 0.922 64.045 63.100 0.039 0.000 0.843 53 P CB 0.043 31.770 31.700 0.044 0.000 0.787 54 V N -0.130 119.812 119.914 0.048 0.000 2.448 54 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 54 V C -0.069 176.060 176.094 0.058 0.000 1.025 54 V CA -0.340 62.003 62.300 0.072 0.000 0.859 54 V CB 1.781 33.606 31.823 0.002 0.000 0.988 54 V HN -0.127 nan 8.190 nan 0.000 0.431 55 T N 6.719 121.330 114.554 0.095 0.000 2.864 55 T HA 0.406 4.756 4.350 -0.000 0.000 0.310 55 T C -2.705 172.059 174.700 0.107 0.000 1.040 55 T CA -1.280 60.857 62.100 0.062 0.000 0.977 55 T CB 1.602 70.485 68.868 0.025 0.000 0.976 55 T HN 0.390 nan 8.240 nan 0.000 0.459 56 P HA 0.221 nan 4.420 nan 0.000 0.266 56 P C 0.169 177.507 177.300 0.063 0.000 1.195 56 P CA -0.098 63.063 63.100 0.102 0.000 0.768 56 P CB 0.835 32.563 31.700 0.048 0.000 0.838 57 L N 0.870 122.133 121.223 0.067 0.000 2.586 57 L HA 0.198 4.537 4.340 -0.000 0.000 0.204 57 L C 0.892 177.767 176.870 0.008 0.000 1.053 57 L CA 0.598 55.440 54.840 0.003 0.000 0.856 57 L CB -0.082 41.941 42.059 -0.061 0.000 1.192 57 L HN 0.441 nan 8.230 nan 0.000 0.484 58 D N -1.795 118.628 120.400 0.038 0.000 3.603 58 D HA 0.258 4.898 4.640 -0.000 0.000 0.280 58 D C 0.935 177.267 176.300 0.054 0.000 1.435 58 D CA 0.203 54.224 54.000 0.035 0.000 1.005 58 D CB 0.301 41.117 40.800 0.027 0.000 1.321 58 D HN -0.120 nan 8.370 nan 0.000 0.639 59 A N -0.165 122.684 122.820 0.048 0.000 1.855 59 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 59 A C 1.722 179.352 177.584 0.077 0.000 1.191 59 A CA 2.427 54.494 52.037 0.050 0.000 0.613 59 A CB -0.848 18.173 19.000 0.035 0.000 0.829 59 A HN 0.713 nan 8.150 nan 0.000 0.442 60 S N -0.813 114.941 115.700 0.090 0.000 2.588 60 S HA 0.418 4.888 4.470 -0.000 0.000 0.245 60 S C -0.973 173.736 174.600 0.182 0.000 1.021 60 S CA -0.536 57.741 58.200 0.129 0.000 1.006 60 S CB -0.110 63.149 63.200 0.099 0.000 0.830 60 S HN 0.286 nan 8.310 nan 0.000 0.468 61 D N 1.260 121.779 120.400 0.197 0.000 2.738 61 D HA 0.730 5.370 4.640 -0.000 0.000 0.237 61 D C -0.773 175.689 176.300 0.269 0.000 1.123 61 D CA -0.403 53.706 54.000 0.182 0.000 0.856 61 D CB 1.749 42.651 40.800 0.170 0.000 1.552 61 D HN 0.375 nan 8.370 nan 0.000 0.480 62 F N -0.550 119.456 119.950 0.093 0.000 2.668 62 F HA 0.852 5.379 4.527 -0.001 0.000 0.309 62 F C -1.438 174.385 175.800 0.038 0.000 1.117 62 F CA -1.450 56.572 58.000 0.038 0.000 0.951 62 F CB 1.032 40.051 39.000 0.031 0.000 1.323 62 F HN 0.322 nan 8.300 nan 0.000 0.451 63 A N 2.940 125.819 122.820 0.098 0.000 2.317 63 A HA 0.785 5.104 4.320 -0.000 0.000 0.327 63 A C -1.374 176.275 177.584 0.107 0.000 1.178 63 A CA -0.775 51.259 52.037 -0.005 0.000 0.817 63 A CB 1.097 20.052 19.000 -0.076 0.000 1.189 63 A HN 0.881 nan 8.150 nan 0.000 0.489 64 L N 1.745 122.990 121.223 0.036 0.000 2.307 64 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 64 L C -0.996 175.858 176.870 -0.026 0.000 1.023 64 L CA -0.656 54.218 54.840 0.057 0.000 0.810 64 L CB 1.855 43.948 42.059 0.057 0.000 1.231 64 L HN 0.719 nan 8.230 nan 0.000 0.423 65 D N 3.778 124.177 120.400 -0.002 0.000 2.349 65 D HA 0.413 5.052 4.640 -0.000 0.000 0.232 65 D C -0.541 175.749 176.300 -0.017 0.000 1.071 65 D CA -0.125 53.857 54.000 -0.029 0.000 0.832 65 D CB 1.052 41.840 40.800 -0.019 0.000 1.086 65 D HN 0.207 nan 8.370 nan 0.000 0.504 66 I N 4.445 124.988 120.570 -0.045 0.000 2.337 66 I HA 0.429 4.598 4.170 -0.000 0.000 0.285 66 I C -0.069 176.030 176.117 -0.030 0.000 1.041 66 I CA -0.723 60.566 61.300 -0.017 0.000 1.199 66 I CB 0.434 38.415 38.000 -0.032 0.000 1.370 66 I HN -0.013 nan 8.210 nan 0.000 0.470 67 R N 6.216 126.707 120.500 -0.016 0.000 2.574 67 R HA 0.496 4.836 4.340 -0.000 0.000 0.288 67 R C -0.587 175.692 176.300 -0.035 0.000 1.004 67 R CA -1.192 54.885 56.100 -0.039 0.000 0.895 67 R CB 2.197 32.474 30.300 -0.038 0.000 1.191 67 R HN 0.470 nan 8.270 nan 0.000 0.444 68 M N 4.309 123.870 119.600 -0.064 0.000 2.261 68 M HA 0.029 4.509 4.480 -0.000 0.000 0.350 68 M C -1.445 174.790 176.300 -0.108 0.000 1.343 68 M CA -1.490 53.746 55.300 -0.107 0.000 1.003 68 M CB -0.032 32.475 32.600 -0.156 0.000 1.848 68 M HN 0.135 nan 8.290 nan 0.000 0.456 69 P HA 0.117 nan 4.420 nan 0.000 0.269 69 P C 0.413 177.648 177.300 -0.108 0.000 1.601 69 P CA 0.390 63.464 63.100 -0.043 0.000 0.831 69 P CB -0.471 31.273 31.700 0.073 0.000 1.688 70 G N -0.089 108.608 108.800 -0.173 0.000 2.401 70 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.283 70 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.283 70 G C -0.068 174.653 174.900 -0.299 0.000 1.117 70 G CA -0.192 44.806 45.100 -0.170 0.000 1.051 70 G HN 0.483 nan 8.290 nan 0.000 0.510 71 V N -1.754 117.841 119.914 -0.532 0.000 2.953 71 V HA 0.908 5.027 4.120 -0.000 0.000 0.304 71 V C 0.503 176.239 176.094 -0.598 0.000 1.073 71 V CA 0.040 61.811 62.300 -0.882 0.000 1.064 71 V CB 1.890 32.731 31.823 -1.637 0.000 1.047 71 V HN 0.604 nan 8.190 nan 0.000 0.478 72 T N 4.957 119.214 114.554 -0.494 0.000 2.977 72 T HA 0.437 4.786 4.350 -0.000 0.000 0.346 72 T C -2.632 171.954 174.700 -0.190 0.000 1.140 72 T CA -0.745 61.193 62.100 -0.271 0.000 1.040 72 T CB 0.871 69.682 68.868 -0.095 0.000 1.046 72 T HN 0.821 nan 8.240 nan 0.000 0.494 73 P HA 0.195 nan 4.420 nan 0.000 0.263 73 P C 0.507 177.792 177.300 -0.026 0.000 1.195 73 P CA -0.303 62.747 63.100 -0.083 0.000 0.762 73 P CB 1.226 32.679 31.700 -0.412 0.000 0.799 74 K N 1.485 121.931 120.400 0.075 0.000 2.214 74 K HA 0.147 4.466 4.320 -0.000 0.000 0.201 74 K C 0.857 177.480 176.600 0.038 0.000 1.049 74 K CA 0.965 57.298 56.287 0.078 0.000 0.978 74 K CB 0.511 33.103 32.500 0.153 0.000 0.842 74 K HN 0.536 nan 8.250 nan 0.000 0.474 75 E N 0.530 120.758 120.200 0.046 0.000 2.281 75 E HA 0.279 4.629 4.350 -0.000 0.000 0.262 75 E C -0.446 176.161 176.600 0.012 0.000 0.933 75 E CA -0.429 55.986 56.400 0.024 0.000 0.809 75 E CB 2.061 31.790 29.700 0.049 0.000 1.242 75 E HN -0.105 nan 8.360 nan 0.000 0.418 76 S N 0.857 116.559 115.700 0.004 0.000 2.592 76 S HA -0.050 4.420 4.470 -0.000 0.000 0.256 76 S C 0.322 174.953 174.600 0.052 0.000 1.369 76 S CA 0.199 58.405 58.200 0.010 0.000 0.984 76 S CB 0.110 63.319 63.200 0.015 0.000 0.919 76 S HN 0.685 nan 8.310 nan 0.000 0.576 77 D N -1.028 119.420 120.400 0.079 0.000 2.653 77 D HA -0.132 4.508 4.640 -0.000 0.000 0.184 77 D C -0.105 176.311 176.300 0.193 0.000 0.993 77 D CA 1.662 55.779 54.000 0.195 0.000 1.027 77 D CB -1.555 39.352 40.800 0.178 0.000 1.089 77 D HN 0.553 nan 8.370 nan 0.000 0.447 78 T N 1.301 115.902 114.554 0.077 0.000 2.799 78 T HA 0.179 4.529 4.350 -0.000 0.000 0.296 78 T C 0.157 174.812 174.700 -0.076 0.000 0.947 78 T CA 0.047 62.123 62.100 -0.040 0.000 1.141 78 T CB 0.038 68.746 68.868 -0.266 0.000 0.891 78 T HN -0.027 nan 8.240 nan 0.000 0.533 79 Y N 3.101 123.323 120.300 -0.130 0.000 2.365 79 Y HA 0.440 4.989 4.550 -0.002 0.000 0.340 79 Y C -0.021 175.642 175.900 -0.395 0.000 1.016 79 Y CA -0.872 57.160 58.100 -0.113 0.000 1.196 79 Y CB 0.337 38.754 38.460 -0.070 0.000 1.167 79 Y HN 0.501 nan 8.280 nan 0.000 0.509 80 F N 1.782 121.752 119.950 0.033 0.000 2.495 80 F HA 0.585 5.113 4.527 0.002 0.000 0.327 80 F C -0.267 175.422 175.800 -0.185 0.000 1.103 80 F CA -1.052 56.874 58.000 -0.123 0.000 0.949 80 F CB 1.312 40.241 39.000 -0.118 0.000 1.142 80 F HN 0.379 nan 8.300 nan 0.000 0.457 81 c N 4.088 122.550 118.600 -0.231 0.000 2.614 81 c HA 0.911 5.480 4.570 -0.000 0.000 0.320 81 c C -0.295 173.303 174.090 -0.822 0.000 1.200 81 c CA -0.743 55.176 56.329 -0.683 0.000 1.700 81 c CB 1.108 42.846 42.510 -1.287 0.000 2.275 81 c HN 0.868 nan 8.230 nan 0.000 0.492 82 M N 1.377 120.628 119.600 -0.582 0.000 2.644 82 M HA 0.769 5.249 4.480 -0.000 0.000 0.273 82 M C -0.585 175.731 176.300 0.028 0.000 1.253 82 M CA -0.189 54.973 55.300 -0.230 0.000 0.852 82 M CB 1.920 34.532 32.600 0.020 0.000 1.708 82 M HN 0.585 nan 8.290 nan 0.000 0.471 83 S N 1.232 117.124 115.700 0.321 0.000 2.634 83 S HA 0.929 5.399 4.470 -0.000 0.000 0.296 83 S C -0.906 173.917 174.600 0.372 0.000 1.104 83 S CA -0.730 57.720 58.200 0.416 0.000 0.920 83 S CB 2.209 65.729 63.200 0.533 0.000 1.111 83 S HN 1.034 nan 8.310 nan 0.000 0.493 84 M N 1.974 121.826 119.600 0.419 0.000 2.221 84 M HA 0.405 4.885 4.480 -0.000 0.000 0.259 84 M C -0.743 175.730 176.300 0.288 0.000 1.001 84 M CA -0.201 55.301 55.300 0.337 0.000 1.009 84 M CB 1.868 34.667 32.600 0.331 0.000 1.939 84 M HN 0.859 nan 8.290 nan 0.000 0.477 85 R N 3.174 123.740 120.500 0.110 0.000 2.643 85 R HA 0.372 4.712 4.340 -0.000 0.000 0.270 85 R C -0.769 175.487 176.300 -0.072 0.000 1.061 85 R CA -0.214 55.745 56.100 -0.235 0.000 1.107 85 R CB 0.583 30.675 30.300 -0.346 0.000 0.999 85 R HN 0.818 nan 8.270 nan 0.000 0.460 86 L N 5.897 127.024 121.223 -0.161 0.000 2.485 86 L HA 0.033 4.372 4.340 -0.000 0.000 0.275 86 L C -0.992 175.860 176.870 -0.030 0.000 1.207 86 L CA -1.000 53.831 54.840 -0.015 0.000 0.855 86 L CB 0.838 42.843 42.059 -0.090 0.000 1.114 86 L HN 0.599 nan 8.230 nan 0.000 0.485 87 P HA -0.023 nan 4.420 nan 0.000 0.236 87 P C -0.118 177.108 177.300 -0.123 0.000 1.177 87 P CA 0.524 63.569 63.100 -0.091 0.000 0.773 87 P CB 0.059 31.655 31.700 -0.173 0.000 0.878 88 V N -2.684 117.183 119.914 -0.079 0.000 2.581 88 V HA 0.455 4.574 4.120 -0.000 0.000 0.303 88 V C 1.032 177.098 176.094 -0.046 0.000 1.041 88 V CA -0.599 61.665 62.300 -0.060 0.000 0.907 88 V CB 1.869 33.685 31.823 -0.011 0.000 0.994 88 V HN -0.256 nan 8.190 nan 0.000 0.442 89 D N 1.691 122.064 120.400 -0.046 0.000 2.183 89 D HA -0.000 4.639 4.640 -0.000 0.000 0.205 89 D C 0.791 177.072 176.300 -0.031 0.000 0.962 89 D CA 0.820 54.794 54.000 -0.044 0.000 0.849 89 D CB 0.242 41.020 40.800 -0.037 0.000 0.978 89 D HN 0.867 nan 8.370 nan 0.000 0.488 90 E N 0.801 120.992 120.200 -0.016 0.000 2.435 90 E HA 0.109 4.459 4.350 -0.000 0.000 0.256 90 E C 0.240 176.826 176.600 -0.024 0.000 1.245 90 E CA 0.024 56.420 56.400 -0.007 0.000 0.989 90 E CB 0.328 30.037 29.700 0.015 0.000 0.983 90 E HN 0.116 nan 8.360 nan 0.000 0.480 91 E N -0.326 119.848 120.200 -0.043 0.000 2.392 91 E HA 0.341 4.691 4.350 -0.000 0.000 0.264 91 E C -0.841 175.662 176.600 -0.162 0.000 1.024 91 E CA -0.157 56.156 56.400 -0.144 0.000 0.903 91 E CB 0.734 30.328 29.700 -0.176 0.000 0.963 91 E HN 0.473 nan 8.360 nan 0.000 0.432 92 A N 2.805 125.440 122.820 -0.308 0.000 2.564 92 A HA 0.738 5.058 4.320 -0.000 0.000 0.288 92 A C -1.669 175.582 177.584 -0.556 0.000 1.164 92 A CA -0.688 51.222 52.037 -0.212 0.000 0.712 92 A CB 0.991 20.032 19.000 0.067 0.000 1.303 92 A HN 0.466 nan 8.150 nan 0.000 0.418 93 F N -0.099 119.851 119.950 -0.000 0.000 2.539 93 F HA 0.513 5.040 4.527 -0.000 0.000 0.318 93 F C -0.127 175.623 175.800 -0.083 0.000 1.135 93 F CA -0.723 57.270 58.000 -0.012 0.000 0.915 93 F CB 2.303 41.273 39.000 -0.050 0.000 1.176 93 F HN 0.258 nan 8.300 nan 0.000 0.440 94 V N 5.072 125.059 119.914 0.121 0.000 2.406 94 V HA 0.240 4.359 4.120 -0.000 0.000 0.272 94 V C 0.721 176.752 176.094 -0.105 0.000 1.043 94 V CA -0.145 62.127 62.300 -0.047 0.000 0.915 94 V CB 0.924 32.789 31.823 0.070 0.000 0.988 94 V HN 0.798 nan 8.190 nan 0.000 0.466 95 I N -0.267 120.107 120.570 -0.328 0.000 4.240 95 I HA 0.624 4.793 4.170 -0.000 0.000 0.331 95 I C 0.050 175.974 176.117 -0.322 0.000 1.381 95 I CA 0.142 61.261 61.300 -0.301 0.000 1.136 95 I CB 0.937 38.716 38.000 -0.368 0.000 1.137 95 I HN 0.496 nan 8.210 nan 0.000 0.411 96 D N 0.317 120.421 120.400 -0.494 0.000 2.683 96 D HA 0.504 5.144 4.640 -0.000 0.000 0.246 96 D C -1.801 174.112 176.300 -0.645 0.000 1.238 96 D CA -0.222 53.570 54.000 -0.347 0.000 0.759 96 D CB 2.250 43.001 40.800 -0.083 0.000 1.349 96 D HN -0.021 nan 8.370 nan 0.000 0.426 97 F N 0.641 120.506 119.950 -0.142 0.000 2.591 97 F HA 0.490 5.017 4.527 0.000 0.000 0.309 97 F C -0.153 175.515 175.800 -0.220 0.000 1.098 97 F CA -0.873 56.925 58.000 -0.336 0.000 0.937 97 F CB 2.117 40.641 39.000 -0.794 0.000 1.250 97 F HN -0.055 nan 8.300 nan 0.000 0.447 98 K N 4.665 125.037 120.400 -0.047 0.000 2.535 98 K HA 0.456 4.776 4.320 -0.000 0.000 0.253 98 K C -3.012 173.542 176.600 -0.077 0.000 0.953 98 K CA -2.295 53.974 56.287 -0.029 0.000 0.863 98 K CB 1.601 34.075 32.500 -0.044 0.000 1.111 98 K HN 0.135 nan 8.250 nan 0.000 0.431 99 P HA 0.217 nan 4.420 nan 0.000 0.281 99 P C -0.782 176.362 177.300 -0.261 0.000 1.252 99 P CA -0.395 62.579 63.100 -0.209 0.000 0.778 99 P CB 1.069 32.561 31.700 -0.347 0.000 0.895 106 V N 2.241 121.947 119.914 -0.348 0.000 2.394 106 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 106 V C 0.559 176.564 176.094 -0.148 0.000 1.031 106 V CA -0.156 61.906 62.300 -0.398 0.000 0.881 106 V CB 1.306 32.916 31.823 -0.355 0.000 0.982 106 V HN 0.530 nan 8.190 nan 0.000 0.451 107 H N 2.209 121.217 119.070 -0.104 0.000 2.750 107 H HA 0.309 4.865 4.556 -0.001 0.000 0.263 107 H C -0.002 175.393 175.328 0.111 0.000 0.964 107 H CA 0.040 56.086 56.048 -0.003 0.000 1.205 107 H CB 0.746 30.453 29.762 -0.092 0.000 1.454 107 H HN 0.688 nan 8.280 nan 0.000 0.503 108 H N -0.098 119.085 119.070 0.188 0.000 3.026 108 H HA 0.397 4.954 4.556 0.001 0.000 0.352 108 H C -1.373 174.044 175.328 0.147 0.000 1.090 108 H CA -0.545 55.614 56.048 0.185 0.000 1.268 108 H CB 1.361 31.217 29.762 0.156 0.000 1.816 108 H HN -0.017 nan 8.280 nan 0.000 0.518 109 M N 4.724 124.473 119.600 0.247 0.000 2.393 109 M HA 0.418 4.897 4.480 -0.000 0.000 0.299 109 M C -1.492 174.845 176.300 0.061 0.000 1.103 109 M CA -0.607 54.763 55.300 0.117 0.000 0.910 109 M CB 2.392 34.995 32.600 0.004 0.000 1.659 109 M HN 0.274 nan 8.290 nan 0.000 0.445 110 L N 3.160 124.408 121.223 0.042 0.000 2.362 110 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 110 L C -1.390 175.413 176.870 -0.113 0.000 1.002 110 L CA -0.973 53.787 54.840 -0.135 0.000 0.818 110 L CB 2.382 44.291 42.059 -0.251 0.000 1.298 110 L HN 0.522 nan 8.230 nan 0.000 0.420 111 L N 2.425 123.530 121.223 -0.197 0.000 2.333 111 L HA 0.632 4.971 4.340 -0.000 0.000 0.280 111 L C -1.200 175.528 176.870 -0.236 0.000 1.004 111 L CA 0.161 54.960 54.840 -0.068 0.000 0.820 111 L CB 1.279 43.363 42.059 0.042 0.000 1.247 111 L HN 0.227 nan 8.230 nan 0.000 0.416 112 F N 2.070 122.113 119.950 0.155 0.000 2.556 112 F HA 0.807 5.334 4.527 -0.000 0.000 0.327 112 F C 0.837 176.753 175.800 0.194 0.000 1.059 112 F CA -0.643 57.438 58.000 0.136 0.000 0.953 112 F CB 2.107 41.176 39.000 0.116 0.000 1.227 112 F HN 0.518 nan 8.300 nan 0.000 0.478 113 G N 0.007 108.997 108.800 0.318 0.000 2.470 113 G HA2 0.610 4.570 3.960 -0.000 0.000 0.320 113 G HA3 0.610 4.570 3.960 -0.000 0.000 0.320 113 G C -1.478 173.504 174.900 0.137 0.000 1.245 113 G CA -0.722 44.471 45.100 0.154 0.000 0.935 113 G HN 1.129 nan 8.290 nan 0.000 0.476 114 c N 1.289 119.952 118.600 0.104 0.000 3.275 114 c HA 0.574 5.144 4.570 -0.000 0.000 0.340 114 c C 0.211 174.375 174.090 0.123 0.000 1.366 114 c CA -0.909 55.467 56.329 0.079 0.000 1.227 114 c CB 1.219 43.763 42.510 0.056 0.000 1.512 114 c HN 0.544 nan 8.230 nan 0.000 0.461 115 N N 0.373 119.122 118.700 0.081 0.000 2.368 115 N HA 0.181 4.920 4.740 -0.000 0.000 0.178 115 N C -0.234 175.269 175.510 -0.011 0.000 1.076 115 N CA 0.859 53.995 53.050 0.143 0.000 0.889 115 N CB 0.168 38.705 38.487 0.082 0.000 1.040 115 N HN 0.742 nan 8.380 nan 0.000 0.463 116 M N 1.465 120.993 119.600 -0.121 0.000 1.998 116 M HA 0.348 4.828 4.480 -0.000 0.000 0.289 116 M C -2.729 173.415 176.300 -0.261 0.000 0.886 116 M CA -1.612 53.558 55.300 -0.217 0.000 0.853 116 M CB 2.387 34.910 32.600 -0.128 0.000 1.462 116 M HN -0.318 nan 8.290 nan 0.000 0.375 117 P HA 0.094 nan 4.420 nan 0.000 0.265 117 P C 0.206 177.270 177.300 -0.394 0.000 1.193 117 P CA 0.268 63.190 63.100 -0.298 0.000 0.765 117 P CB 0.864 32.361 31.700 -0.339 0.000 0.823 118 S N 0.196 115.658 115.700 -0.396 0.000 2.442 118 S HA -0.058 4.412 4.470 -0.000 0.000 0.236 118 S C 0.997 175.140 174.600 -0.762 0.000 1.007 118 S CA 1.174 59.087 58.200 -0.479 0.000 0.965 118 S CB -0.127 62.889 63.200 -0.308 0.000 0.773 118 S HN 0.599 nan 8.310 nan 0.000 0.504 119 S N -1.131 113.789 115.700 -1.301 0.000 2.697 119 S HA 0.528 4.997 4.470 -0.000 0.000 0.289 119 S C 0.043 174.227 174.600 -0.694 0.000 1.149 119 S CA -0.494 57.085 58.200 -1.034 0.000 0.850 119 S CB 1.596 64.072 63.200 -1.206 0.000 1.151 119 S HN 0.131 nan 8.310 nan 0.000 0.491 120 T N 0.244 114.606 114.554 -0.321 0.000 3.087 120 T HA 0.358 4.708 4.350 -0.000 0.000 0.283 120 T C 0.852 175.562 174.700 0.017 0.000 0.956 120 T CA 0.112 62.147 62.100 -0.109 0.000 0.894 120 T CB 0.054 68.868 68.868 -0.089 0.000 1.160 120 T HN 0.780 nan 8.240 nan 0.000 0.532 121 G N 1.698 110.520 108.800 0.036 0.000 2.699 121 G HA2 0.294 4.254 3.960 -0.000 0.000 0.246 121 G HA3 0.294 4.254 3.960 -0.000 0.000 0.246 121 G C 1.171 176.192 174.900 0.202 0.000 1.219 121 G CA 0.183 45.338 45.100 0.091 0.000 0.866 121 G HN 0.318 nan 8.290 nan 0.000 0.572 122 S N -0.641 115.145 115.700 0.144 0.000 2.515 122 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 122 S C 0.423 175.226 174.600 0.338 0.000 0.987 122 S CA 1.131 59.460 58.200 0.215 0.000 0.936 122 S CB -0.554 62.752 63.200 0.177 0.000 0.766 122 S HN 1.221 nan 8.310 nan 0.000 0.528 123 Y N -2.544 117.911 120.300 0.257 0.000 2.677 123 Y HA 0.622 5.171 4.550 -0.002 0.000 0.334 123 Y C -1.574 174.601 175.900 0.459 0.000 1.196 123 Y CA -2.195 56.036 58.100 0.218 0.000 1.059 123 Y CB -0.109 38.359 38.460 0.014 0.000 1.315 123 Y HN 0.230 nan 8.280 nan 0.000 0.455 124 W N 0.636 122.185 121.300 0.415 0.000 3.074 124 W HA 0.787 5.446 4.660 -0.003 0.000 0.332 124 W C -2.480 174.354 176.519 0.525 0.000 1.253 124 W CA -1.820 55.757 57.345 0.387 0.000 1.180 124 W CB 0.671 30.253 29.460 0.203 0.000 1.445 124 W HN 0.504 nan 8.180 nan 0.000 0.573 125 F N 1.908 122.112 119.950 0.423 0.000 2.495 125 F HA 0.234 4.761 4.527 0.001 0.000 0.365 125 F C 1.325 177.258 175.800 0.222 0.000 1.090 125 F CA -0.521 57.581 58.000 0.171 0.000 1.235 125 F CB 0.617 39.674 39.000 0.096 0.000 1.119 125 F HN 0.551 nan 8.300 nan 0.000 0.562 126 c N 1.583 120.303 118.600 0.200 0.000 2.456 126 c HA -0.110 4.460 4.570 -0.000 0.000 0.279 126 c C 2.257 176.449 174.090 0.170 0.000 1.427 126 c CA -0.081 56.353 56.329 0.175 0.000 1.778 126 c CB -0.989 41.559 42.510 0.064 0.000 1.842 126 c HN 0.830 nan 8.230 nan 0.000 0.531 127 D N 1.557 122.048 120.400 0.153 0.000 2.242 127 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 127 D C 1.738 178.107 176.300 0.114 0.000 1.012 127 D CA 1.608 55.672 54.000 0.107 0.000 0.875 127 D CB -0.337 40.536 40.800 0.122 0.000 0.922 127 D HN 0.611 nan 8.370 nan 0.000 0.448 128 E N -0.270 120.045 120.200 0.192 0.000 2.515 128 E HA 0.277 4.626 4.350 -0.000 0.000 0.201 128 E C 1.085 177.743 176.600 0.096 0.000 1.071 128 E CA 0.422 56.893 56.400 0.118 0.000 0.880 128 E CB -0.003 29.761 29.700 0.106 0.000 0.828 128 E HN 0.344 nan 8.360 nan 0.000 0.540 129 G N -0.151 108.743 108.800 0.157 0.000 2.661 129 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.685 129 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.685 129 G C 0.545 175.608 174.900 0.272 0.000 1.298 129 G CA -0.305 44.865 45.100 0.116 0.000 0.855 129 G HN 0.138 nan 8.290 nan 0.000 0.560 130 T N -3.179 111.431 114.554 0.094 0.000 3.146 130 T HA 0.362 4.712 4.350 -0.000 0.000 0.235 130 T C 1.181 175.949 174.700 0.113 0.000 0.985 130 T CA 1.436 63.613 62.100 0.128 0.000 1.265 130 T CB -0.001 68.656 68.868 -0.352 0.000 0.946 130 T HN 1.339 nan 8.240 nan 0.000 0.418 131 c N 3.065 121.610 118.600 -0.092 0.000 2.382 131 c HA 0.668 5.238 4.570 -0.000 0.000 0.327 131 c C 2.188 176.220 174.090 -0.096 0.000 1.250 131 c CA -0.186 56.089 56.329 -0.091 0.000 1.707 131 c CB 1.134 43.584 42.510 -0.101 0.000 2.272 131 c HN 0.787 nan 8.230 nan 0.000 0.506 132 T N -1.627 112.862 114.554 -0.108 0.000 3.035 132 T HA -0.052 4.297 4.350 -0.000 0.000 0.268 132 T C 0.453 175.110 174.700 -0.072 0.000 1.109 132 T CA 1.022 63.067 62.100 -0.091 0.000 1.119 132 T CB -0.306 68.500 68.868 -0.104 0.000 0.900 132 T HN 0.857 nan 8.240 nan 0.000 0.503 133 D N 0.817 121.172 120.400 -0.074 0.000 2.539 133 D HA 0.252 4.892 4.640 -0.000 0.000 0.280 133 D C -0.340 175.919 176.300 -0.068 0.000 1.208 133 D CA -0.917 53.046 54.000 -0.062 0.000 1.088 133 D CB 0.711 41.478 40.800 -0.054 0.000 1.149 133 D HN 0.119 nan 8.370 nan 0.000 0.596 134 K N -0.578 119.771 120.400 -0.085 0.000 2.412 134 K HA 0.408 4.728 4.320 -0.000 0.000 0.281 134 K C -0.416 176.133 176.600 -0.084 0.000 1.027 134 K CA -0.303 55.915 56.287 -0.116 0.000 0.989 134 K CB 0.873 33.217 32.500 -0.260 0.000 0.935 134 K HN 0.484 nan 8.250 nan 0.000 0.475 135 A N 4.777 127.582 122.820 -0.025 0.000 2.650 135 A HA 0.108 4.428 4.320 -0.000 0.000 0.320 135 A C -0.400 177.352 177.584 0.280 0.000 1.466 135 A CA -0.814 51.255 52.037 0.053 0.000 1.099 135 A CB -0.188 18.683 19.000 -0.214 0.000 1.136 135 A HN 0.682 nan 8.150 nan 0.000 0.532 136 N N 2.623 121.445 118.700 0.202 0.000 2.400 136 N HA 0.056 4.796 4.740 -0.000 0.000 0.267 136 N C -0.245 175.426 175.510 0.269 0.000 1.208 136 N CA 0.199 53.381 53.050 0.221 0.000 0.951 136 N CB 1.218 39.785 38.487 0.133 0.000 1.227 136 N HN 0.772 nan 8.380 nan 0.000 0.488 137 I N 2.646 123.373 120.570 0.262 0.000 2.556 137 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 137 I C 0.790 176.826 176.117 -0.135 0.000 1.114 137 I CA -0.108 61.171 61.300 -0.034 0.000 1.418 137 I CB 0.597 38.523 38.000 -0.122 0.000 1.394 137 I HN 0.449 nan 8.210 nan 0.000 0.552 138 L N 7.447 128.477 121.223 -0.322 0.000 2.537 138 L HA 0.272 4.611 4.340 -0.000 0.000 0.224 138 L C -0.613 175.975 176.870 -0.470 0.000 1.065 138 L CA -0.218 54.233 54.840 -0.648 0.000 0.860 138 L CB 0.128 41.892 42.059 -0.493 0.000 1.086 138 L HN 0.637 nan 8.230 nan 0.000 0.482 139 Y N 0.288 120.267 120.300 -0.535 0.000 2.409 139 Y HA 0.580 5.129 4.550 -0.000 0.000 0.321 139 Y C -1.696 174.002 175.900 -0.336 0.000 1.209 139 Y CA -1.105 56.627 58.100 -0.613 0.000 1.086 139 Y CB 1.059 38.780 38.460 -1.232 0.000 1.320 139 Y HN -0.123 nan 8.280 nan 0.000 0.440 140 A N 4.764 127.115 122.820 -0.782 0.000 2.371 140 A HA 0.702 5.021 4.320 -0.000 0.000 0.311 140 A C -2.382 174.727 177.584 -0.791 0.000 1.068 140 A CA -0.530 51.156 52.037 -0.584 0.000 0.744 140 A CB 0.930 19.801 19.000 -0.214 0.000 1.239 140 A HN 0.834 nan 8.150 nan 0.000 0.435 141 W N 2.570 123.420 121.300 -0.749 0.000 2.683 141 W HA 0.656 5.315 4.660 -0.001 0.000 0.329 141 W C -0.296 175.874 176.519 -0.581 0.000 1.037 141 W CA -0.044 56.961 57.345 -0.566 0.000 1.232 141 W CB 1.701 30.945 29.460 -0.361 0.000 1.390 141 W HN 0.964 nan 8.180 nan 0.000 0.465 142 A N 4.864 127.064 122.820 -1.034 0.000 2.337 142 A HA 0.516 4.836 4.320 -0.000 0.000 0.331 142 A C 0.899 177.575 177.584 -1.513 0.000 1.137 142 A CA -0.695 50.673 52.037 -1.115 0.000 0.807 142 A CB 1.652 20.182 19.000 -0.784 0.000 1.250 142 A HN 0.800 nan 8.150 nan 0.000 0.468 143 R N 0.759 120.604 120.500 -1.090 0.000 2.117 143 R HA -0.116 4.224 4.340 -0.000 0.000 0.243 143 R C 0.876 176.868 176.300 -0.513 0.000 1.143 143 R CA 2.682 58.302 56.100 -0.800 0.000 0.968 143 R CB -0.082 30.093 30.300 -0.207 0.000 0.863 143 R HN 0.811 nan 8.270 nan 0.000 0.444 144 N N -1.024 117.425 118.700 -0.418 0.000 2.317 144 N HA 0.172 4.912 4.740 -0.000 0.000 0.199 144 N C 0.033 175.386 175.510 -0.262 0.000 1.145 144 N CA 0.526 53.417 53.050 -0.265 0.000 0.882 144 N CB 0.336 38.723 38.487 -0.168 0.000 1.113 144 N HN 0.175 nan 8.380 nan 0.000 0.486 145 A N 2.820 125.436 122.820 -0.339 0.000 2.433 145 A HA 0.261 4.581 4.320 -0.000 0.000 0.250 145 A C -2.108 175.307 177.584 -0.283 0.000 1.113 145 A CA -0.280 51.584 52.037 -0.289 0.000 0.794 145 A CB -0.644 18.130 19.000 -0.376 0.000 1.067 145 A HN 0.005 nan 8.150 nan 0.000 0.510 146 P HA 0.386 nan 4.420 nan 0.000 0.301 146 P C -2.729 174.485 177.300 -0.143 0.000 1.348 146 P CA -1.404 61.619 63.100 -0.129 0.000 0.826 146 P CB 1.013 32.683 31.700 -0.050 0.000 0.945 147 P HA 0.092 nan 4.420 nan 0.000 0.274 147 P C -0.263 177.036 177.300 -0.002 0.000 1.246 147 P CA -0.045 63.002 63.100 -0.089 0.000 0.795 147 P CB 0.069 31.834 31.700 0.109 0.000 1.006 148 T N 2.648 117.171 114.554 -0.052 0.000 2.640 148 T HA -0.034 4.315 4.350 -0.000 0.000 0.252 148 T C 0.665 175.515 174.700 0.251 0.000 1.038 148 T CA 0.393 62.534 62.100 0.067 0.000 1.307 148 T CB -0.821 68.019 68.868 -0.048 0.000 1.014 148 T HN 0.200 nan 8.240 nan 0.000 0.523 149 R N 3.960 124.597 120.500 0.228 0.000 2.215 149 R HA 0.323 4.663 4.340 -0.000 0.000 0.336 149 R C -0.269 176.165 176.300 0.223 0.000 0.996 149 R CA -0.956 55.280 56.100 0.228 0.000 0.847 149 R CB 0.124 30.519 30.300 0.158 0.000 1.127 149 R HN 0.612 nan 8.270 nan 0.000 0.465 150 L N 7.002 128.348 121.223 0.205 0.000 2.410 150 L HA 0.242 4.582 4.340 -0.000 0.000 0.273 150 L C -1.538 175.268 176.870 -0.108 0.000 1.144 150 L CA -1.632 53.226 54.840 0.030 0.000 0.863 150 L CB 0.575 42.668 42.059 0.056 0.000 1.140 150 L HN 0.314 nan 8.230 nan 0.000 0.463 151 P HA -0.045 nan 4.420 nan 0.000 0.267 151 P C -0.526 176.605 177.300 -0.282 0.000 1.201 151 P CA -0.223 62.703 63.100 -0.290 0.000 0.775 151 P CB 0.430 31.836 31.700 -0.491 0.000 0.854 152 K N 1.354 121.626 120.400 -0.214 0.000 2.451 152 K HA 0.218 4.537 4.320 -0.000 0.000 0.280 152 K C 1.089 177.535 176.600 -0.257 0.000 1.020 152 K CA 0.953 57.124 56.287 -0.193 0.000 1.008 152 K CB -0.589 31.830 32.500 -0.135 0.000 0.917 152 K HN 0.790 nan 8.250 nan 0.000 0.478 153 G N 2.044 110.699 108.800 -0.242 0.000 2.175 153 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 153 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 153 G C -0.251 174.468 174.900 -0.302 0.000 0.982 153 G CA 0.045 44.990 45.100 -0.259 0.000 0.641 153 G HN 0.499 nan 8.290 nan 0.000 0.527 154 V N 0.714 120.425 119.914 -0.338 0.000 2.427 154 V HA 0.830 4.950 4.120 -0.000 0.000 0.286 154 V C 0.763 176.717 176.094 -0.232 0.000 1.034 154 V CA 0.184 62.279 62.300 -0.341 0.000 0.893 154 V CB 1.510 33.029 31.823 -0.505 0.000 0.982 154 V HN 0.997 nan 8.190 nan 0.000 0.452 155 G N 2.603 111.313 108.800 -0.150 0.000 2.659 155 G HA2 0.683 4.643 3.960 -0.000 0.000 0.296 155 G HA3 0.683 4.643 3.960 -0.000 0.000 0.296 155 G C -1.354 173.561 174.900 0.024 0.000 1.369 155 G CA -0.638 44.451 45.100 -0.017 0.000 0.937 155 G HN 0.372 nan 8.290 nan 0.000 0.485 156 F N 0.449 120.510 119.950 0.184 0.000 2.412 156 F HA 0.453 4.981 4.527 0.000 0.000 0.348 156 F C 1.147 177.026 175.800 0.133 0.000 1.102 156 F CA -0.385 57.730 58.000 0.191 0.000 1.196 156 F CB 1.383 40.511 39.000 0.213 0.000 1.144 156 F HN 0.303 nan 8.300 nan 0.000 0.541 157 R N 3.587 124.240 120.500 0.255 0.000 2.221 157 R HA 0.629 4.969 4.340 -0.000 0.000 0.327 157 R C -1.326 174.959 176.300 -0.024 0.000 1.033 157 R CA -0.476 55.588 56.100 -0.061 0.000 0.887 157 R CB 0.655 30.948 30.300 -0.011 0.000 1.057 157 R HN 0.623 nan 8.270 nan 0.000 0.455 158 V N 1.461 121.291 119.914 -0.140 0.000 3.141 158 V HA 0.927 5.047 4.120 -0.000 0.000 0.312 158 V C 0.463 176.473 176.094 -0.139 0.000 1.157 158 V CA -0.077 62.163 62.300 -0.100 0.000 1.041 158 V CB 1.086 32.856 31.823 -0.089 0.000 1.071 158 V HN 1.069 nan 8.190 nan 0.000 0.441 159 G N 0.202 108.932 108.800 -0.117 0.000 2.645 159 G HA2 0.363 4.323 3.960 -0.000 0.000 0.239 159 G HA3 0.363 4.323 3.960 -0.000 0.000 0.239 159 G C 1.014 175.870 174.900 -0.072 0.000 1.331 159 G CA 0.385 45.428 45.100 -0.095 0.000 0.890 159 G HN 3.156 nan 8.290 nan 0.000 0.572 160 G N -0.903 107.864 108.800 -0.055 0.000 2.633 160 G HA2 0.175 4.135 3.960 -0.000 0.000 0.263 160 G HA3 0.175 4.135 3.960 -0.000 0.000 0.263 160 G C 0.160 175.049 174.900 -0.019 0.000 1.310 160 G CA 1.726 46.808 45.100 -0.030 0.000 0.914 160 G HN 1.861 nan 8.290 nan 0.000 0.569 161 E N -0.888 119.311 120.200 -0.002 0.000 2.267 161 E HA 0.552 4.902 4.350 -0.000 0.000 0.258 161 E C 1.553 178.163 176.600 0.017 0.000 1.074 161 E CA 1.714 58.119 56.400 0.007 0.000 0.915 161 E CB 0.986 30.695 29.700 0.016 0.000 1.186 161 E HN 2.076 nan 8.360 nan 0.000 0.439 162 T N -2.036 112.535 114.554 0.029 0.000 12.788 162 T HA -0.243 4.107 4.350 -0.000 0.000 0.415 162 T C 0.990 175.715 174.700 0.041 0.000 1.469 162 T CA 1.001 63.129 62.100 0.048 0.000 2.411 162 T CB -2.421 66.486 68.868 0.065 0.000 2.796 162 T HN 0.959 nan 8.240 nan 0.000 0.707 163 G N 2.354 111.162 108.800 0.014 0.000 2.614 163 G HA2 0.449 4.409 3.960 -0.000 0.000 0.239 163 G HA3 0.449 4.409 3.960 -0.000 0.000 0.239 163 G C 0.032 174.921 174.900 -0.018 0.000 1.240 163 G CA 0.251 45.347 45.100 -0.005 0.000 0.842 163 G HN 1.131 nan 8.290 nan 0.000 0.584 164 S N 0.511 116.192 115.700 -0.031 0.000 2.562 164 S HA 0.117 4.586 4.470 -0.000 0.000 0.281 164 S C 1.130 175.652 174.600 -0.131 0.000 1.333 164 S CA -0.476 57.690 58.200 -0.056 0.000 1.052 164 S CB 1.562 64.709 63.200 -0.088 0.000 0.884 164 S HN 0.627 nan 8.310 nan 0.000 0.506 165 K N 0.993 121.343 120.400 -0.084 0.000 2.323 165 K HA 0.109 4.429 4.320 -0.000 0.000 0.197 165 K C -0.521 175.834 176.600 -0.409 0.000 1.043 165 K CA 0.795 56.953 56.287 -0.214 0.000 0.997 165 K CB 0.149 32.554 32.500 -0.159 0.000 0.807 165 K HN 0.590 nan 8.250 nan 0.000 0.497 166 Y N -0.373 119.821 120.300 -0.177 0.000 2.462 166 Y HA 0.339 4.889 4.550 0.000 0.000 0.346 166 Y C -0.246 175.524 175.900 -0.217 0.000 0.976 166 Y CA -1.326 56.699 58.100 -0.126 0.000 1.044 166 Y CB 1.220 39.691 38.460 0.017 0.000 1.230 166 Y HN -0.247 nan 8.280 nan 0.000 0.455 167 F N 1.764 121.883 119.950 0.281 0.000 2.404 167 F HA 0.585 5.112 4.527 -0.001 0.000 0.339 167 F C -0.253 175.718 175.800 0.285 0.000 1.105 167 F CA -1.101 57.042 58.000 0.238 0.000 1.087 167 F CB 1.171 40.272 39.000 0.170 0.000 1.143 167 F HN 0.022 nan 8.300 nan 0.000 0.491 168 V N 5.051 125.261 119.914 0.494 0.000 2.444 168 V HA 0.345 4.465 4.120 -0.000 0.000 0.294 168 V C -0.806 175.521 176.094 0.389 0.000 1.022 168 V CA -0.807 61.738 62.300 0.407 0.000 0.850 168 V CB 1.716 33.754 31.823 0.357 0.000 0.992 168 V HN 0.521 nan 8.190 nan 0.000 0.426 169 L N 4.907 126.266 121.223 0.225 0.000 2.264 169 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 169 L C -0.129 176.797 176.870 0.093 0.000 1.044 169 L CA 0.399 55.327 54.840 0.148 0.000 0.807 169 L CB 1.286 43.388 42.059 0.072 0.000 1.192 169 L HN 0.807 nan 8.230 nan 0.000 0.425 170 Q N 4.163 124.065 119.800 0.170 0.000 2.325 170 Q HA 0.578 4.917 4.340 -0.000 0.000 0.262 170 Q C -1.739 174.319 176.000 0.098 0.000 0.968 170 Q CA -0.713 55.184 55.803 0.156 0.000 0.877 170 Q CB 1.588 30.520 28.738 0.323 0.000 1.253 170 Q HN 0.617 nan 8.270 nan 0.000 0.448 171 V N 4.147 124.091 119.914 0.051 0.000 2.378 171 V HA 0.183 4.303 4.120 -0.000 0.000 0.288 171 V C -0.681 175.318 176.094 -0.159 0.000 1.016 171 V CA -0.808 61.434 62.300 -0.096 0.000 0.840 171 V CB 1.030 32.719 31.823 -0.223 0.000 0.994 171 V HN 0.737 nan 8.190 nan 0.000 0.431 172 H N 5.014 123.882 119.070 -0.336 0.000 2.652 172 H HA 0.459 5.014 4.556 -0.001 0.000 0.298 172 H C -1.201 173.821 175.328 -0.510 0.000 1.076 172 H CA -0.572 55.160 56.048 -0.527 0.000 1.360 172 H CB 0.342 29.681 29.762 -0.705 0.000 1.421 172 H HN 0.545 nan 8.280 nan 0.000 0.464 173 Y N 4.154 124.163 120.300 -0.484 0.000 2.365 173 Y HA 0.266 4.815 4.550 -0.001 0.000 0.340 173 Y C 1.515 177.007 175.900 -0.681 0.000 1.016 173 Y CA 0.341 58.147 58.100 -0.491 0.000 1.196 173 Y CB 1.518 39.829 38.460 -0.249 0.000 1.167 173 Y HN 0.890 nan 8.280 nan 0.000 0.509 174 G N 2.366 110.794 108.800 -0.620 0.000 2.632 174 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.183 174 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.183 174 G C -0.473 174.336 174.900 -0.152 0.000 1.592 174 G CA 0.073 44.911 45.100 -0.436 0.000 0.880 174 G HN 0.632 nan 8.290 nan 0.000 0.399 175 D N 0.498 120.850 120.400 -0.082 0.000 2.408 175 D HA 0.376 5.016 4.640 -0.000 0.000 0.243 175 D C -0.518 175.749 176.300 -0.054 0.000 1.075 175 D CA -0.550 53.436 54.000 -0.024 0.000 0.832 175 D CB 2.208 43.027 40.800 0.032 0.000 1.162 175 D HN -0.038 nan 8.370 nan 0.000 0.515 176 I N 1.309 121.843 120.570 -0.059 0.000 2.342 176 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 176 I C 1.277 177.348 176.117 -0.077 0.000 1.010 176 I CA -0.494 60.761 61.300 -0.075 0.000 1.308 176 I CB 1.224 39.173 38.000 -0.086 0.000 1.400 176 I HN 0.384 nan 8.210 nan 0.000 0.488 177 S N 4.644 120.304 115.700 -0.066 0.000 2.569 177 S HA 0.210 4.680 4.470 -0.000 0.000 0.274 177 S C 1.202 175.691 174.600 -0.185 0.000 1.353 177 S CA 0.284 58.419 58.200 -0.108 0.000 1.023 177 S CB 0.951 64.147 63.200 -0.006 0.000 0.876 177 S HN 0.733 nan 8.310 nan 0.000 0.540 178 A N 3.103 125.661 122.820 -0.437 0.000 2.169 178 A HA 0.278 4.597 4.320 -0.000 0.000 0.212 178 A C 1.157 178.611 177.584 -0.217 0.000 1.153 178 A CA 0.256 52.059 52.037 -0.390 0.000 0.756 178 A CB -0.501 18.151 19.000 -0.580 0.000 0.813 178 A HN 0.857 nan 8.150 nan 0.000 0.471 179 F N -0.643 119.319 119.950 0.020 0.000 2.727 179 F HA 0.269 4.797 4.527 0.002 0.000 0.302 179 F C 1.028 176.842 175.800 0.025 0.000 1.097 179 F CA -0.565 57.448 58.000 0.020 0.000 1.330 179 F CB 0.102 39.113 39.000 0.019 0.000 1.084 179 F HN -0.065 nan 8.300 nan 0.000 0.578 180 R N 2.002 122.602 120.500 0.167 0.000 2.513 180 R HA -0.091 4.249 4.340 -0.000 0.000 0.333 180 R C 0.570 176.940 176.300 0.116 0.000 0.925 180 R CA 0.041 56.222 56.100 0.135 0.000 1.072 180 R CB -0.028 30.329 30.300 0.095 0.000 0.914 180 R HN 0.192 nan 8.270 nan 0.000 0.408 181 D N 2.215 122.675 120.400 0.100 0.000 2.133 181 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 181 D C -0.041 176.284 176.300 0.043 0.000 0.997 181 D CA 1.563 55.600 54.000 0.063 0.000 0.840 181 D CB 0.048 40.868 40.800 0.033 0.000 0.947 181 D HN 0.589 nan 8.370 nan 0.000 0.452 182 N N -1.575 117.146 118.700 0.034 0.000 3.565 182 N HA -0.070 4.670 4.740 -0.000 0.000 0.139 182 N C -1.365 174.157 175.510 0.020 0.000 1.179 182 N CA -0.210 52.858 53.050 0.029 0.000 1.876 182 N CB 0.238 38.733 38.487 0.013 0.000 1.640 182 N HN 0.010 nan 8.380 nan 0.000 0.702 183 H N 2.018 121.064 119.070 -0.041 0.000 3.082 183 H HA 0.137 4.693 4.556 -0.000 0.000 0.275 183 H C -0.228 175.040 175.328 -0.100 0.000 1.032 183 H CA 0.682 56.693 56.048 -0.062 0.000 1.477 183 H CB 0.439 30.163 29.762 -0.064 0.000 1.520 183 H HN 0.222 nan 8.280 nan 0.000 0.521 184 K N 4.089 124.514 120.400 0.042 0.000 2.205 184 K HA 0.110 4.430 4.320 -0.000 0.000 0.279 184 K C -0.369 176.291 176.600 0.099 0.000 1.027 184 K CA -0.429 55.858 56.287 0.000 0.000 0.932 184 K CB 1.100 33.570 32.500 -0.050 0.000 1.032 184 K HN 0.607 nan 8.250 nan 0.000 0.466 185 D N 0.856 121.240 120.400 -0.027 0.000 2.481 185 D HA 0.276 4.916 4.640 -0.000 0.000 0.244 185 D C -0.954 175.305 176.300 -0.069 0.000 1.057 185 D CA -0.586 53.409 54.000 -0.007 0.000 0.848 185 D CB 1.174 41.945 40.800 -0.049 0.000 1.388 185 D HN 0.424 nan 8.370 nan 0.000 0.475 186 C N 2.717 121.996 119.300 -0.034 0.000 2.751 186 C HA 0.412 4.872 4.460 -0.000 0.000 0.248 186 C C 0.035 174.986 174.990 -0.065 0.000 1.710 186 C CA -0.478 58.505 59.018 -0.057 0.000 1.676 186 C CB -1.448 26.263 27.740 -0.048 0.000 3.106 186 C HN 0.519 nan 8.230 nan 0.000 0.502 187 S N 0.980 116.639 115.700 -0.068 0.000 2.585 187 S HA 0.728 5.198 4.470 -0.000 0.000 0.273 187 S C 0.640 175.155 174.600 -0.142 0.000 1.339 187 S CA 0.464 58.582 58.200 -0.136 0.000 1.028 187 S CB 1.292 64.372 63.200 -0.200 0.000 0.906 187 S HN 0.924 nan 8.310 nan 0.000 0.528 188 G N -0.128 108.562 108.800 -0.182 0.000 2.356 188 G HA2 0.445 4.405 3.960 -0.000 0.000 0.281 188 G HA3 0.445 4.405 3.960 -0.000 0.000 0.281 188 G C -1.959 172.842 174.900 -0.166 0.000 1.246 188 G CA -0.526 44.487 45.100 -0.145 0.000 0.889 188 G HN 0.750 nan 8.290 nan 0.000 0.486 189 V N 0.357 120.194 119.914 -0.128 0.000 2.760 189 V HA 0.662 4.782 4.120 -0.000 0.000 0.309 189 V C -0.100 175.911 176.094 -0.138 0.000 1.077 189 V CA -0.742 61.471 62.300 -0.144 0.000 0.910 189 V CB 1.856 33.589 31.823 -0.150 0.000 1.008 189 V HN 0.843 nan 8.190 nan 0.000 0.424 190 S N 2.699 118.318 115.700 -0.135 0.000 2.525 190 S HA 0.649 5.118 4.470 -0.000 0.000 0.278 190 S C -0.343 174.152 174.600 -0.175 0.000 1.234 190 S CA -0.532 57.588 58.200 -0.133 0.000 1.058 190 S CB 1.509 64.645 63.200 -0.107 0.000 0.983 190 S HN 0.503 nan 8.310 nan 0.000 0.495 191 V N 3.406 123.189 119.914 -0.218 0.000 2.409 191 V HA 0.273 4.392 4.120 -0.000 0.000 0.291 191 V C -0.092 175.852 176.094 -0.250 0.000 1.020 191 V CA -0.738 61.361 62.300 -0.336 0.000 0.848 191 V CB 1.141 32.674 31.823 -0.482 0.000 0.990 191 V HN 0.957 nan 8.190 nan 0.000 0.430 192 H N 6.169 124.998 119.070 -0.401 0.000 2.782 192 H HA 0.491 5.047 4.556 -0.001 0.000 0.285 192 H C -1.130 173.965 175.328 -0.388 0.000 1.093 192 H CA -0.771 55.072 56.048 -0.342 0.000 1.410 192 H CB 0.599 30.204 29.762 -0.262 0.000 1.439 192 H HN 0.430 nan 8.280 nan 0.000 0.469 193 L N 4.479 125.522 121.223 -0.301 0.000 2.334 193 L HA 0.341 4.681 4.340 -0.000 0.000 0.273 193 L C 0.406 177.035 176.870 -0.401 0.000 1.013 193 L CA -0.594 53.966 54.840 -0.466 0.000 0.816 193 L CB 1.755 43.382 42.059 -0.721 0.000 1.278 193 L HN 0.587 nan 8.230 nan 0.000 0.431 194 T N 0.675 115.109 114.554 -0.200 0.000 2.900 194 T HA 0.385 4.735 4.350 -0.000 0.000 0.295 194 T C 0.705 175.496 174.700 0.152 0.000 1.044 194 T CA -0.507 61.576 62.100 -0.029 0.000 0.995 194 T CB 1.556 70.391 68.868 -0.056 0.000 1.072 194 T HN 0.658 nan 8.240 nan 0.000 0.473 195 R N 1.817 122.437 120.500 0.201 0.000 2.323 195 R HA 0.181 4.521 4.340 -0.000 0.000 0.198 195 R C 0.402 176.846 176.300 0.240 0.000 0.988 195 R CA 0.063 56.320 56.100 0.262 0.000 1.041 195 R CB 0.013 30.438 30.300 0.208 0.000 0.926 195 R HN 0.414 nan 8.270 nan 0.000 0.476 196 V N 3.339 123.319 119.914 0.111 0.000 2.485 196 V HA 0.066 4.186 4.120 -0.000 0.000 0.287 196 V C -2.065 173.869 176.094 -0.267 0.000 1.022 196 V CA -1.579 60.706 62.300 -0.025 0.000 1.067 196 V CB 0.550 32.332 31.823 -0.069 0.000 0.967 196 V HN -0.027 nan 8.190 nan 0.000 0.479 197 P HA 0.039 nan 4.420 nan 0.000 0.261 197 P C -0.343 176.537 177.300 -0.700 0.000 1.183 197 P CA 0.280 62.951 63.100 -0.715 0.000 0.761 197 P CB 0.276 31.821 31.700 -0.259 0.000 0.785 198 Q N 5.587 124.768 119.800 -1.032 0.000 2.235 198 Q HA 0.183 4.523 4.340 -0.000 0.000 0.250 198 Q C -1.332 174.456 176.000 -0.353 0.000 0.909 198 Q CA -1.939 53.523 55.803 -0.568 0.000 0.910 198 Q CB 0.423 28.864 28.738 -0.495 0.000 1.223 198 Q HN 0.359 nan 8.270 nan 0.000 0.432 199 P HA -0.036 nan 4.420 nan 0.000 0.221 199 P C -0.002 177.230 177.300 -0.113 0.000 1.150 199 P CA 0.992 63.993 63.100 -0.165 0.000 0.800 199 P CB 0.578 32.189 31.700 -0.148 0.000 0.787 200 L N 0.041 121.184 121.223 -0.132 0.000 2.365 200 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 200 L C -0.084 176.777 176.870 -0.015 0.000 1.000 200 L CA -1.048 53.759 54.840 -0.055 0.000 0.819 200 L CB 2.171 44.111 42.059 -0.198 0.000 1.284 200 L HN -0.252 nan 8.230 nan 0.000 0.418 201 I N 2.140 122.786 120.570 0.127 0.000 2.436 201 I HA 0.497 4.667 4.170 -0.000 0.000 0.289 201 I C 0.330 176.536 176.117 0.148 0.000 1.010 201 I CA -0.490 60.898 61.300 0.146 0.000 1.098 201 I CB 1.808 39.946 38.000 0.230 0.000 1.266 201 I HN 0.637 nan 8.210 nan 0.000 0.434 202 A N 4.475 127.248 122.820 -0.079 0.000 2.340 202 A HA 0.853 5.173 4.320 -0.000 0.000 0.268 202 A C 0.384 177.865 177.584 -0.171 0.000 1.100 202 A CA 0.064 51.956 52.037 -0.240 0.000 0.803 202 A CB 0.846 19.335 19.000 -0.853 0.000 1.043 202 A HN 0.941 nan 8.150 nan 0.000 0.488 203 G N -0.565 107.975 108.800 -0.433 0.000 2.782 203 G HA2 0.578 4.537 3.960 -0.000 0.000 0.304 203 G HA3 0.578 4.537 3.960 -0.000 0.000 0.304 203 G C -1.405 173.113 174.900 -0.637 0.000 1.315 203 G CA -0.502 44.367 45.100 -0.386 0.000 0.791 203 G HN 0.882 nan 8.290 nan 0.000 0.519 204 M N 0.327 119.862 119.600 -0.109 0.000 2.213 204 M HA 0.590 5.070 4.480 -0.000 0.000 0.286 204 M C -2.251 174.280 176.300 0.386 0.000 1.008 204 M CA -0.899 54.545 55.300 0.240 0.000 0.937 204 M CB 1.792 34.700 32.600 0.513 0.000 1.600 204 M HN 0.505 nan 8.290 nan 0.000 0.450 205 Y N 5.419 125.948 120.300 0.381 0.000 2.353 205 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 205 Y C -1.794 174.165 175.900 0.097 0.000 0.972 205 Y CA -0.953 57.266 58.100 0.199 0.000 1.157 205 Y CB 0.959 39.565 38.460 0.242 0.000 1.157 205 Y HN 0.720 nan 8.280 nan 0.000 0.495 206 L N 7.427 128.582 121.223 -0.113 0.000 2.287 206 L HA 0.543 4.882 4.340 -0.000 0.000 0.287 206 L C -1.231 175.603 176.870 -0.061 0.000 1.022 206 L CA -0.634 54.174 54.840 -0.053 0.000 0.814 206 L CB 0.860 42.926 42.059 0.010 0.000 1.217 206 L HN 0.639 nan 8.230 nan 0.000 0.420 207 M N 6.618 126.237 119.600 0.032 0.000 2.180 207 M HA 0.455 4.935 4.480 -0.000 0.000 0.350 207 M C -0.789 175.522 176.300 0.018 0.000 1.125 207 M CA -0.229 55.121 55.300 0.084 0.000 1.031 207 M CB 1.660 34.362 32.600 0.170 0.000 1.623 207 M HN 0.670 nan 8.290 nan 0.000 0.451 208 M N 2.448 122.069 119.600 0.035 0.000 2.165 208 M HA 0.291 4.771 4.480 -0.000 0.000 0.283 208 M C -0.890 175.440 176.300 0.050 0.000 0.978 208 M CA -0.067 55.253 55.300 0.034 0.000 0.948 208 M CB 1.988 34.606 32.600 0.029 0.000 1.599 208 M HN 0.610 nan 8.290 nan 0.000 0.450 209 S N 3.245 118.984 115.700 0.065 0.000 2.474 209 S HA 0.406 4.875 4.470 -0.000 0.000 0.276 209 S C 0.788 175.409 174.600 0.035 0.000 1.227 209 S CA -0.549 57.686 58.200 0.058 0.000 1.050 209 S CB 0.440 63.697 63.200 0.095 0.000 0.939 209 S HN 0.606 nan 8.310 nan 0.000 0.490 210 V N 3.188 123.111 119.914 0.016 0.000 2.423 210 V HA 0.114 4.234 4.120 -0.000 0.000 0.233 210 V C 2.181 178.262 176.094 -0.022 0.000 1.067 210 V CA 1.161 63.461 62.300 -0.000 0.000 1.073 210 V CB -1.149 30.677 31.823 0.005 0.000 0.715 210 V HN 0.851 nan 8.190 nan 0.000 0.485 211 D N 1.395 121.782 120.400 -0.023 0.000 2.183 211 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 211 D C 0.908 177.174 176.300 -0.057 0.000 0.969 211 D CA 1.250 55.228 54.000 -0.036 0.000 0.842 211 D CB -0.928 39.856 40.800 -0.028 0.000 0.957 211 D HN 0.548 nan 8.370 nan 0.000 0.484 212 T N 1.044 115.564 114.554 -0.056 0.000 2.923 212 T HA 0.253 4.602 4.350 -0.000 0.000 0.309 212 T C 0.387 175.015 174.700 -0.120 0.000 1.059 212 T CA 0.132 62.190 62.100 -0.070 0.000 1.133 212 T CB 1.198 70.043 68.868 -0.039 0.000 1.053 212 T HN 0.215 nan 8.240 nan 0.000 0.530 213 V N 0.566 120.418 119.914 -0.103 0.000 2.577 213 V HA 0.591 4.710 4.120 -0.000 0.000 0.303 213 V C -0.433 175.598 176.094 -0.106 0.000 1.042 213 V CA -1.270 60.959 62.300 -0.119 0.000 0.872 213 V CB 1.375 33.145 31.823 -0.088 0.000 0.998 213 V HN 0.805 nan 8.190 nan 0.000 0.423 214 I N 7.181 127.667 120.570 -0.139 0.000 2.322 214 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 214 I C -1.374 174.700 176.117 -0.072 0.000 1.060 214 I CA -1.134 60.104 61.300 -0.103 0.000 1.309 214 I CB 1.046 38.960 38.000 -0.142 0.000 1.415 214 I HN 0.625 nan 8.210 nan 0.000 0.492 215 P HA 0.484 nan 4.420 nan 0.000 0.297 215 P C -2.477 174.807 177.300 -0.026 0.000 1.307 215 P CA -1.161 61.918 63.100 -0.034 0.000 0.773 215 P CB -0.437 31.248 31.700 -0.026 0.000 1.265 216 P HA 0.046 nan 4.420 nan 0.000 0.280 216 P C 0.707 178.001 177.300 -0.010 0.000 1.278 216 P CA 0.365 63.457 63.100 -0.013 0.000 0.787 216 P CB -0.506 31.187 31.700 -0.011 0.000 1.163 217 G N -0.978 107.818 108.800 -0.007 0.000 2.337 217 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.290 217 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.290 217 G C 0.129 175.027 174.900 -0.004 0.000 1.003 217 G CA 0.522 45.619 45.100 -0.005 0.000 0.825 217 G HN 0.621 nan 8.290 nan 0.000 0.509 218 E N -1.220 118.977 120.200 -0.004 0.000 2.393 218 E HA 0.496 4.845 4.350 -0.000 0.000 0.273 218 E C 0.818 177.419 176.600 0.002 0.000 0.918 218 E CA -0.529 55.870 56.400 -0.002 0.000 0.773 218 E CB 1.454 31.152 29.700 -0.004 0.000 1.275 218 E HN 0.306 nan 8.360 nan 0.000 0.451 219 K N -0.954 119.450 120.400 0.007 0.000 2.603 219 K HA 0.231 4.551 4.320 -0.000 0.000 0.205 219 K C 0.151 176.761 176.600 0.016 0.000 1.500 219 K CA 0.133 56.425 56.287 0.009 0.000 1.059 219 K CB 1.078 33.581 32.500 0.005 0.000 1.416 219 K HN 0.152 nan 8.250 nan 0.000 0.562 220 V N 2.369 122.294 119.914 0.018 0.000 2.623 220 V HA 0.434 4.553 4.120 -0.000 0.000 0.304 220 V C -1.260 174.855 176.094 0.035 0.000 1.054 220 V CA -0.867 61.448 62.300 0.026 0.000 0.882 220 V CB 2.205 34.033 31.823 0.010 0.000 1.002 220 V HN 0.035 nan 8.190 nan 0.000 0.424 221 V N 4.961 124.917 119.914 0.070 0.000 2.577 221 V HA 0.523 4.643 4.120 -0.000 0.000 0.303 221 V C -0.477 175.688 176.094 0.117 0.000 1.042 221 V CA -0.777 61.571 62.300 0.079 0.000 0.872 221 V CB 2.387 34.253 31.823 0.072 0.000 0.998 221 V HN 0.875 nan 8.190 nan 0.000 0.423 222 N N 3.360 122.097 118.700 0.061 0.000 2.498 222 N HA 0.661 5.400 4.740 -0.000 0.000 0.287 222 N C -0.304 175.240 175.510 0.057 0.000 1.097 222 N CA -0.214 52.859 53.050 0.037 0.000 0.973 222 N CB 2.145 40.624 38.487 -0.013 0.000 1.153 222 N HN 0.779 nan 8.380 nan 0.000 0.472 223 A N 1.730 124.596 122.820 0.078 0.000 2.310 223 A HA 0.385 4.705 4.320 -0.000 0.000 0.304 223 A C -0.954 176.590 177.584 -0.066 0.000 1.231 223 A CA -0.803 51.274 52.037 0.066 0.000 0.799 223 A CB 0.542 19.717 19.000 0.292 0.000 1.162 223 A HN 0.459 nan 8.150 nan 0.000 0.486 224 D N 1.686 121.947 120.400 -0.232 0.000 2.185 224 D HA 0.642 5.282 4.640 -0.000 0.000 0.247 224 D C -0.472 175.659 176.300 -0.281 0.000 1.027 224 D CA 0.230 53.912 54.000 -0.530 0.000 0.861 224 D CB 1.811 41.829 40.800 -1.303 0.000 1.202 224 D HN 0.438 nan 8.370 nan 0.000 0.453 225 I N 0.946 121.464 120.570 -0.086 0.000 2.533 225 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 225 I C -0.350 175.931 176.117 0.275 0.000 1.056 225 I CA -0.593 60.759 61.300 0.086 0.000 1.057 225 I CB 1.898 39.968 38.000 0.116 0.000 1.240 225 I HN 0.276 nan 8.210 nan 0.000 0.423 226 S N 4.009 119.849 115.700 0.233 0.000 2.541 226 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 226 S C -1.166 173.513 174.600 0.131 0.000 1.133 226 S CA -0.695 57.640 58.200 0.225 0.000 0.876 226 S CB 1.893 65.268 63.200 0.291 0.000 1.105 226 S HN 0.646 nan 8.310 nan 0.000 0.470 227 c N 1.735 120.396 118.600 0.101 0.000 2.880 227 c HA 0.554 5.124 4.570 -0.000 0.000 0.320 227 c C -0.356 173.751 174.090 0.028 0.000 1.176 227 c CA -0.814 55.560 56.329 0.075 0.000 1.390 227 c CB 1.709 44.297 42.510 0.131 0.000 1.846 227 c HN 1.035 nan 8.230 nan 0.000 0.478 228 Q N 0.887 120.674 119.800 -0.021 0.000 2.373 228 Q HA 0.261 4.601 4.340 -0.000 0.000 0.255 228 Q C -1.033 174.934 176.000 -0.054 0.000 0.980 228 Q CA 0.118 55.877 55.803 -0.073 0.000 0.882 228 Q CB 0.821 29.478 28.738 -0.135 0.000 1.249 228 Q HN 0.706 nan 8.270 nan 0.000 0.438 229 Y N 1.382 121.551 120.300 -0.219 0.000 2.313 229 Y HA 0.180 4.730 4.550 -0.001 0.000 0.332 229 Y C 0.015 175.673 175.900 -0.402 0.000 1.071 229 Y CA -0.010 57.955 58.100 -0.225 0.000 1.169 229 Y CB 0.765 39.087 38.460 -0.228 0.000 1.192 229 Y HN 0.526 nan 8.280 nan 0.000 0.487 230 K N 5.975 125.878 120.400 -0.828 0.000 2.619 230 K HA 0.197 4.516 4.320 -0.000 0.000 0.201 230 K C -0.713 175.571 176.600 -0.526 0.000 1.090 230 K CA -0.204 55.490 56.287 -0.988 0.000 1.063 230 K CB 0.515 32.503 32.500 -0.852 0.000 0.810 230 K HN 0.570 nan 8.250 nan 0.000 0.506 231 M N 0.055 119.195 119.600 -0.766 0.000 2.527 231 M HA 0.295 4.775 4.480 -0.000 0.000 0.283 231 M C 0.506 176.778 176.300 -0.048 0.000 1.188 231 M CA -0.939 54.156 55.300 -0.343 0.000 0.941 231 M CB -0.074 32.297 32.600 -0.382 0.000 1.498 231 M HN -0.059 nan 8.290 nan 0.000 0.510 232 Y N 0.654 120.975 120.300 0.035 0.000 2.546 232 Y HA 0.028 4.577 4.550 -0.001 0.000 0.351 232 Y C -1.580 174.415 175.900 0.158 0.000 1.266 232 Y CA -0.419 57.701 58.100 0.033 0.000 1.487 232 Y CB -0.672 37.737 38.460 -0.085 0.000 1.365 232 Y HN 0.387 nan 8.280 nan 0.000 0.642 233 P HA -0.022 nan 4.420 nan 0.000 0.264 233 P C -0.693 176.543 177.300 -0.106 0.000 1.193 233 P CA 0.371 63.497 63.100 0.043 0.000 0.763 233 P CB 0.202 31.927 31.700 0.042 0.000 0.810 234 M N 2.169 121.543 119.600 -0.377 0.000 2.664 234 M HA 0.559 5.039 4.480 -0.000 0.000 0.314 234 M C -0.972 174.890 176.300 -0.731 0.000 1.200 234 M CA -0.294 54.739 55.300 -0.445 0.000 0.916 234 M CB 2.254 34.549 32.600 -0.508 0.000 1.717 234 M HN 0.235 nan 8.290 nan 0.000 0.470 235 H N 1.566 120.543 119.070 -0.156 0.000 2.906 235 H HA 0.416 4.971 4.556 -0.000 0.000 0.324 235 H C -1.247 173.956 175.328 -0.209 0.000 0.973 235 H CA -0.709 55.169 56.048 -0.283 0.000 1.321 235 H CB 1.739 31.181 29.762 -0.533 0.000 1.535 235 H HN 0.590 nan 8.280 nan 0.000 0.518 236 V N 5.626 125.542 119.914 0.004 0.000 2.427 236 V HA -0.028 4.092 4.120 -0.000 0.000 0.268 236 V C 0.784 176.960 176.094 0.136 0.000 1.046 236 V CA 0.163 62.498 62.300 0.059 0.000 0.970 236 V CB -0.534 31.284 31.823 -0.007 0.000 1.001 236 V HN 0.738 nan 8.190 nan 0.000 0.476 237 F N 2.460 122.462 119.950 0.086 0.000 2.706 237 F HA 0.879 5.406 4.527 0.000 0.000 0.313 237 F C 0.395 176.315 175.800 0.200 0.000 1.096 237 F CA -0.012 58.076 58.000 0.147 0.000 1.219 237 F CB 0.221 39.349 39.000 0.213 0.000 1.051 237 F HN 0.469 nan 8.300 nan 0.000 0.568 238 A N 0.591 123.219 122.820 -0.319 0.000 2.601 238 A HA 0.712 5.032 4.320 -0.000 0.000 0.291 238 A C -2.066 175.685 177.584 0.278 0.000 1.075 238 A CA -0.542 51.479 52.037 -0.026 0.000 0.671 238 A CB 0.999 19.846 19.000 -0.255 0.000 1.277 238 A HN 0.645 nan 8.150 nan 0.000 0.417 239 Y N -1.270 119.220 120.300 0.317 0.000 2.592 239 Y HA 0.872 5.422 4.550 -0.000 0.000 0.334 239 Y C -0.912 175.123 175.900 0.225 0.000 1.136 239 Y CA -0.931 57.369 58.100 0.333 0.000 1.042 239 Y CB 1.087 39.651 38.460 0.172 0.000 1.325 239 Y HN 1.055 nan 8.280 nan 0.000 0.457 240 R N 2.064 122.530 120.500 -0.057 0.000 2.698 240 R HA 0.849 5.189 4.340 -0.000 0.000 0.275 240 R C -1.884 174.491 176.300 0.125 0.000 1.001 240 R CA -0.907 54.995 56.100 -0.331 0.000 0.896 240 R CB 2.555 32.149 30.300 -1.176 0.000 1.218 240 R HN 1.109 nan 8.270 nan 0.000 0.462 241 V N 0.102 120.104 119.914 0.146 0.000 2.815 241 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 241 V C -1.328 174.941 176.094 0.291 0.000 1.064 241 V CA -0.679 61.767 62.300 0.244 0.000 0.952 241 V CB 1.641 33.584 31.823 0.200 0.000 1.020 241 V HN 0.976 nan 8.190 nan 0.000 0.439 242 H N 1.869 121.057 119.070 0.197 0.000 3.017 242 H HA 0.746 5.301 4.556 -0.001 0.000 0.340 242 H C -0.272 175.181 175.328 0.208 0.000 1.014 242 H CA 0.564 56.729 56.048 0.195 0.000 1.341 242 H CB 1.899 31.824 29.762 0.272 0.000 1.739 242 H HN 1.279 nan 8.280 nan 0.000 0.506 243 T N 0.705 115.148 114.554 -0.186 0.000 2.604 243 T HA 0.491 4.841 4.350 -0.000 0.000 0.267 243 T C -0.128 174.530 174.700 -0.070 0.000 0.923 243 T CA -0.713 61.353 62.100 -0.056 0.000 1.077 243 T CB 1.802 70.741 68.868 0.120 0.000 1.392 243 T HN 0.624 nan 8.240 nan 0.000 0.531 244 H N -0.845 118.197 119.070 -0.047 0.000 3.751 244 H HA 0.305 4.859 4.556 -0.002 0.000 0.287 244 H C 1.875 177.291 175.328 0.147 0.000 1.629 244 H CA -0.124 55.953 56.048 0.049 0.000 1.526 244 H CB 0.451 30.293 29.762 0.133 0.000 1.032 244 H HN 0.859 nan 8.280 nan 0.000 0.828 245 H N 0.799 119.961 119.070 0.154 0.000 2.352 245 H HA -0.090 4.468 4.556 0.003 0.000 0.299 245 H C 1.870 177.266 175.328 0.112 0.000 1.097 245 H CA 1.317 57.420 56.048 0.093 0.000 1.311 245 H CB -0.807 28.996 29.762 0.070 0.000 1.377 245 H HN 0.308 nan 8.280 nan 0.000 0.504 246 L N 1.080 122.152 121.223 -0.251 0.000 2.551 246 L HA 0.141 4.480 4.340 -0.000 0.000 0.228 246 L C 1.397 178.375 176.870 0.180 0.000 1.153 246 L CA 0.282 55.070 54.840 -0.088 0.000 0.851 246 L CB -0.362 41.586 42.059 -0.185 0.000 0.959 246 L HN 0.259 nan 8.230 nan 0.000 0.451 247 G N 0.169 109.079 108.800 0.182 0.000 2.343 247 G HA2 0.129 4.089 3.960 -0.000 0.000 0.254 247 G HA3 0.129 4.089 3.960 -0.000 0.000 0.254 247 G C 0.541 175.392 174.900 -0.083 0.000 1.277 247 G CA -0.183 44.891 45.100 -0.044 0.000 0.909 247 G HN 0.171 nan 8.290 nan 0.000 0.502 248 K N 0.941 121.247 120.400 -0.158 0.000 2.329 248 K HA 0.366 4.686 4.320 -0.000 0.000 0.198 248 K C 0.063 176.603 176.600 -0.099 0.000 1.085 248 K CA 0.127 56.358 56.287 -0.094 0.000 0.961 248 K CB 0.913 33.375 32.500 -0.063 0.000 0.971 248 K HN 0.333 nan 8.250 nan 0.000 0.502 249 V N 0.863 120.690 119.914 -0.145 0.000 3.023 249 V HA 0.351 4.470 4.120 -0.000 0.000 0.294 249 V C -1.976 174.041 176.094 -0.128 0.000 1.324 249 V CA -0.796 61.440 62.300 -0.106 0.000 0.979 249 V CB 2.241 34.020 31.823 -0.072 0.000 1.093 249 V HN -0.240 nan 8.190 nan 0.000 0.434 250 V N 4.579 124.448 119.914 -0.075 0.000 2.709 250 V HA 0.812 4.932 4.120 -0.000 0.000 0.308 250 V C -0.287 175.796 176.094 -0.020 0.000 1.062 250 V CA -0.368 61.904 62.300 -0.047 0.000 0.901 250 V CB 2.269 34.084 31.823 -0.014 0.000 1.003 250 V HN 0.933 nan 8.190 nan 0.000 0.425 251 S N 1.779 117.476 115.700 -0.004 0.000 2.548 251 S HA 0.890 5.360 4.470 -0.000 0.000 0.286 251 S C -0.041 174.521 174.600 -0.063 0.000 1.098 251 S CA -0.617 57.526 58.200 -0.095 0.000 0.930 251 S CB 2.152 65.322 63.200 -0.050 0.000 1.070 251 S HN 1.173 nan 8.310 nan 0.000 0.480 252 G N 0.773 109.403 108.800 -0.284 0.000 2.542 252 G HA2 0.727 4.687 3.960 -0.000 0.000 0.311 252 G HA3 0.727 4.687 3.960 -0.000 0.000 0.311 252 G C -2.021 172.656 174.900 -0.371 0.000 1.298 252 G CA -0.476 44.526 45.100 -0.164 0.000 0.973 252 G HN 0.521 nan 8.290 nan 0.000 0.487 253 Y N -0.208 120.094 120.300 0.003 0.000 2.544 253 Y HA 0.513 5.063 4.550 -0.001 0.000 0.342 253 Y C 0.224 176.042 175.900 -0.137 0.000 1.062 253 Y CA -1.072 57.023 58.100 -0.008 0.000 1.023 253 Y CB 2.418 40.994 38.460 0.194 0.000 1.308 253 Y HN 0.585 nan 8.280 nan 0.000 0.457 254 R N 2.146 122.650 120.500 0.006 0.000 2.254 254 R HA 0.666 5.006 4.340 -0.000 0.000 0.318 254 R C -1.832 174.327 176.300 -0.235 0.000 1.031 254 R CA -0.382 55.628 56.100 -0.150 0.000 0.905 254 R CB 0.754 30.954 30.300 -0.166 0.000 1.050 254 R HN 0.544 nan 8.270 nan 0.000 0.456 255 V N 6.511 126.184 119.914 -0.403 0.000 2.357 255 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 255 V C 0.904 176.777 176.094 -0.368 0.000 1.018 255 V CA -0.532 61.413 62.300 -0.592 0.000 0.841 255 V CB 1.220 32.434 31.823 -1.016 0.000 0.991 255 V HN 0.909 nan 8.190 nan 0.000 0.437 256 R N 3.969 124.306 120.500 -0.272 0.000 1.970 256 R HA 0.282 4.622 4.340 -0.000 0.000 0.200 256 R C 0.156 176.368 176.300 -0.145 0.000 1.457 256 R CA 0.330 56.327 56.100 -0.173 0.000 1.139 256 R CB 0.335 30.567 30.300 -0.114 0.000 0.977 256 R HN 0.724 nan 8.270 nan 0.000 0.477 257 N N 0.001 118.633 118.700 -0.113 0.000 2.851 257 N HA 0.234 4.973 4.740 -0.000 0.000 0.248 257 N C -0.721 174.743 175.510 -0.077 0.000 1.221 257 N CA 0.320 53.320 53.050 -0.083 0.000 0.847 257 N CB 1.850 40.308 38.487 -0.048 0.000 1.150 257 N HN 0.606 nan 8.380 nan 0.000 0.507 258 G N 1.043 109.777 108.800 -0.110 0.000 2.291 258 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.287 258 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.287 258 G C -0.074 174.806 174.900 -0.032 0.000 0.998 258 G CA 0.744 45.792 45.100 -0.087 0.000 0.728 258 G HN 0.525 nan 8.290 nan 0.000 0.519 259 Q N -1.431 118.321 119.800 -0.081 0.000 2.293 259 Q HA 0.534 4.874 4.340 -0.000 0.000 0.261 259 Q C -0.858 175.118 176.000 -0.040 0.000 0.960 259 Q CA -0.819 54.997 55.803 0.021 0.000 0.882 259 Q CB 1.209 29.953 28.738 0.010 0.000 1.275 259 Q HN 0.365 nan 8.270 nan 0.000 0.445 260 W N 1.696 122.925 121.300 -0.118 0.000 2.349 260 W HA 0.331 4.991 4.660 -0.001 0.000 0.309 260 W C -0.289 176.233 176.519 0.005 0.000 1.083 260 W CA -0.396 56.867 57.345 -0.136 0.000 1.224 260 W CB 1.533 30.773 29.460 -0.366 0.000 1.256 260 W HN 0.337 nan 8.180 nan 0.000 0.461 261 T N 4.973 119.671 114.554 0.240 0.000 2.749 261 T HA 0.270 4.619 4.350 -0.000 0.000 0.287 261 T C -0.393 174.480 174.700 0.289 0.000 0.970 261 T CA -0.642 61.587 62.100 0.214 0.000 0.980 261 T CB 0.604 69.517 68.868 0.075 0.000 0.924 261 T HN 0.156 nan 8.240 nan 0.000 0.456 262 L N 4.653 126.007 121.223 0.218 0.000 2.499 262 L HA 0.219 4.558 4.340 -0.000 0.000 0.273 262 L C 0.949 177.696 176.870 -0.204 0.000 1.195 262 L CA 0.613 55.353 54.840 -0.167 0.000 0.882 262 L CB -0.003 41.940 42.059 -0.195 0.000 1.133 262 L HN 0.720 nan 8.230 nan 0.000 0.483 263 I N 2.912 123.272 120.570 -0.349 0.000 2.556 263 I HA 0.270 4.440 4.170 -0.000 0.000 0.251 263 I C 1.031 176.808 176.117 -0.566 0.000 1.105 263 I CA 0.718 61.822 61.300 -0.326 0.000 1.436 263 I CB -0.037 37.798 38.000 -0.274 0.000 1.139 263 I HN 0.752 nan 8.210 nan 0.000 0.438 264 G N 0.982 109.307 108.800 -0.792 0.000 2.556 264 G HA2 0.522 4.482 3.960 -0.000 0.000 0.294 264 G HA3 0.522 4.482 3.960 -0.000 0.000 0.294 264 G C -1.545 172.924 174.900 -0.717 0.000 1.516 264 G CA -0.793 43.635 45.100 -1.120 0.000 0.824 264 G HN 0.210 nan 8.290 nan 0.000 0.535 265 R N 0.305 120.590 120.500 -0.358 0.000 2.604 265 R HA 0.824 5.163 4.340 -0.000 0.000 0.281 265 R C -1.634 174.648 176.300 -0.031 0.000 1.020 265 R CA -0.991 55.021 56.100 -0.147 0.000 0.899 265 R CB 2.280 32.482 30.300 -0.163 0.000 1.205 265 R HN 0.416 nan 8.270 nan 0.000 0.450 266 Q N 1.597 121.396 119.800 -0.002 0.000 2.418 266 Q HA 0.275 4.615 4.340 -0.000 0.000 0.282 266 Q C -1.458 174.516 176.000 -0.043 0.000 1.044 266 Q CA -0.908 54.862 55.803 -0.055 0.000 0.813 266 Q CB 2.287 31.001 28.738 -0.040 0.000 1.428 266 Q HN 0.724 nan 8.270 nan 0.000 0.402 267 N N 2.940 121.604 118.700 -0.061 0.000 2.442 267 N HA 0.141 4.881 4.740 -0.000 0.000 0.265 267 N C -1.809 173.696 175.510 -0.009 0.000 1.138 267 N CA -1.203 51.823 53.050 -0.039 0.000 0.956 267 N CB 1.018 39.482 38.487 -0.039 0.000 1.067 267 N HN 0.198 nan 8.380 nan 0.000 0.474 268 P HA -0.011 nan 4.420 nan 0.000 0.242 268 P C 0.029 177.358 177.300 0.049 0.000 1.197 268 P CA 0.756 63.879 63.100 0.038 0.000 0.765 268 P CB 0.381 32.088 31.700 0.012 0.000 0.936 269 Q N -0.548 119.272 119.800 0.033 0.000 2.246 269 Q HA 0.244 4.584 4.340 -0.000 0.000 0.202 269 Q C 0.766 176.790 176.000 0.041 0.000 0.883 269 Q CA 0.004 55.829 55.803 0.037 0.000 0.952 269 Q CB 0.554 29.309 28.738 0.028 0.000 1.078 269 Q HN 0.388 nan 8.270 nan 0.000 0.493 270 L N 1.058 122.315 121.223 0.057 0.000 2.416 270 L HA 0.355 4.695 4.340 -0.000 0.000 0.263 270 L C -1.858 175.075 176.870 0.105 0.000 1.065 270 L CA -2.240 52.643 54.840 0.072 0.000 0.798 270 L CB 0.306 42.407 42.059 0.071 0.000 1.267 270 L HN -0.201 nan 8.230 nan 0.000 0.467 271 P HA -0.009 nan 4.420 nan 0.000 0.240 271 P C -0.684 176.642 177.300 0.044 0.000 1.594 271 P CA 0.051 63.196 63.100 0.075 0.000 1.184 271 P CB -0.347 31.319 31.700 -0.057 0.000 1.915 272 Q N 1.101 120.974 119.800 0.121 0.000 2.084 272 Q HA 0.009 4.349 4.340 -0.000 0.000 0.139 272 Q C 0.860 176.756 176.000 -0.173 0.000 0.984 272 Q CA -0.112 55.682 55.803 -0.015 0.000 0.988 272 Q CB -0.562 28.179 28.738 0.004 0.000 1.529 272 Q HN 0.430 nan 8.270 nan 0.000 0.395 273 A N 0.670 123.201 122.820 -0.482 0.000 2.450 273 A HA 0.610 4.930 4.320 -0.000 0.000 0.281 273 A C -0.590 176.526 177.584 -0.780 0.000 1.372 273 A CA -0.545 51.129 52.037 -0.604 0.000 0.886 273 A CB 0.559 19.171 19.000 -0.646 0.000 1.462 273 A HN 0.425 nan 8.150 nan 0.000 0.514 274 F N -0.411 119.176 119.950 -0.605 0.000 2.408 274 F HA 0.461 4.988 4.527 0.000 0.000 0.344 274 F C -0.576 174.821 175.800 -0.671 0.000 1.112 274 F CA 0.497 58.177 58.000 -0.533 0.000 1.096 274 F CB 0.972 39.778 39.000 -0.323 0.000 1.129 274 F HN 0.354 nan 8.300 nan 0.000 0.486 275 Y N 4.254 124.347 120.300 -0.344 0.000 2.308 275 Y HA 0.315 4.865 4.550 -0.001 0.000 0.329 275 Y C -1.955 173.896 175.900 -0.083 0.000 1.111 275 Y CA -2.574 55.358 58.100 -0.280 0.000 1.179 275 Y CB 0.327 38.522 38.460 -0.441 0.000 1.201 275 Y HN 0.358 nan 8.280 nan 0.000 0.483 276 P HA 0.039 nan 4.420 nan 0.000 0.275 276 P C -0.668 176.807 177.300 0.291 0.000 1.227 276 P CA -0.160 63.073 63.100 0.221 0.000 0.781 276 P CB 1.147 32.952 31.700 0.175 0.000 0.906 277 V N 4.231 124.317 119.914 0.286 0.000 2.405 277 V HA -0.008 4.112 4.120 -0.000 0.000 0.264 277 V C 2.088 178.252 176.094 0.115 0.000 1.048 277 V CA 0.208 62.635 62.300 0.212 0.000 0.966 277 V CB -0.067 31.858 31.823 0.170 0.000 1.015 277 V HN 0.717 nan 8.190 nan 0.000 0.477 278 E N 3.740 123.951 120.200 0.019 0.000 2.072 278 E HA -0.226 4.123 4.350 -0.000 0.000 0.218 278 E C 0.149 176.552 176.600 -0.328 0.000 1.051 278 E CA 1.585 57.883 56.400 -0.169 0.000 0.880 278 E CB 0.084 29.638 29.700 -0.243 0.000 0.783 278 E HN 0.743 nan 8.360 nan 0.000 0.473 279 H N 0.062 119.184 119.070 0.086 0.000 2.481 279 H HA 0.291 4.847 4.556 -0.000 0.000 0.333 279 H C -2.186 173.199 175.328 0.095 0.000 1.066 279 H CA -2.694 53.407 56.048 0.088 0.000 1.209 279 H CB 1.032 30.833 29.762 0.064 0.000 1.445 279 H HN 0.200 nan 8.280 nan 0.000 0.488 280 P HA -0.041 nan 4.420 nan 0.000 0.262 280 P C -0.104 177.282 177.300 0.143 0.000 1.182 280 P CA -0.038 63.179 63.100 0.194 0.000 0.761 280 P CB 0.714 32.547 31.700 0.221 0.000 0.795 281 V N 4.622 124.586 119.914 0.083 0.000 2.364 281 V HA 0.107 4.227 4.120 -0.000 0.000 0.272 281 V C 0.736 176.817 176.094 -0.021 0.000 1.036 281 V CA -0.602 61.713 62.300 0.024 0.000 0.880 281 V CB 0.918 32.724 31.823 -0.028 0.000 0.991 281 V HN 0.610 nan 8.190 nan 0.000 0.460 282 D N 4.992 125.393 120.400 0.001 0.000 2.351 282 D HA 0.278 4.918 4.640 -0.000 0.000 0.251 282 D C -0.497 175.662 176.300 -0.235 0.000 1.137 282 D CA -0.204 53.732 54.000 -0.107 0.000 0.879 282 D CB 2.167 42.989 40.800 0.037 0.000 1.181 282 D HN 0.219 nan 8.370 nan 0.000 0.448 283 V N 2.245 121.906 119.914 -0.421 0.000 2.487 283 V HA 0.497 4.617 4.120 -0.000 0.000 0.298 283 V C 0.515 176.283 176.094 -0.543 0.000 1.028 283 V CA -0.490 61.477 62.300 -0.555 0.000 0.860 283 V CB 1.516 32.838 31.823 -0.836 0.000 0.991 283 V HN 0.935 nan 8.190 nan 0.000 0.427 284 T N 0.914 115.307 114.554 -0.268 0.000 2.864 284 T HA 0.638 4.988 4.350 -0.000 0.000 0.289 284 T C -0.480 174.354 174.700 0.223 0.000 1.082 284 T CA -0.708 61.414 62.100 0.036 0.000 1.009 284 T CB 1.366 70.251 68.868 0.029 0.000 1.234 284 T HN 0.240 nan 8.240 nan 0.000 0.526 285 F N 1.755 121.768 119.950 0.106 0.000 2.593 285 F HA 0.360 4.887 4.527 -0.000 0.000 0.393 285 F C 1.616 177.407 175.800 -0.015 0.000 1.037 285 F CA 1.674 59.684 58.000 0.015 0.000 1.195 285 F CB -0.493 38.442 39.000 -0.108 0.000 1.034 285 F HN 1.178 nan 8.300 nan 0.000 0.552 286 G N 3.104 111.785 108.800 -0.198 0.000 2.176 286 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 286 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 286 G C -0.104 174.747 174.900 -0.083 0.000 0.979 286 G CA 0.021 45.068 45.100 -0.088 0.000 0.641 286 G HN 0.611 nan 8.290 nan 0.000 0.530 287 D N 0.410 120.766 120.400 -0.074 0.000 2.339 287 D HA 0.521 5.161 4.640 -0.000 0.000 0.245 287 D C 0.967 177.185 176.300 -0.137 0.000 1.115 287 D CA -0.022 53.900 54.000 -0.129 0.000 0.917 287 D CB 0.868 41.563 40.800 -0.174 0.000 1.192 287 D HN 0.201 nan 8.370 nan 0.000 0.428 288 I N 1.940 122.390 120.570 -0.200 0.000 2.377 288 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 288 I C 0.034 176.016 176.117 -0.224 0.000 0.987 288 I CA -0.635 60.549 61.300 -0.194 0.000 1.185 288 I CB 1.129 38.976 38.000 -0.254 0.000 1.341 288 I HN 0.092 nan 8.210 nan 0.000 0.455 289 L N 5.640 126.768 121.223 -0.159 0.000 2.326 289 L HA 0.643 4.982 4.340 -0.000 0.000 0.278 289 L C 0.221 177.068 176.870 -0.039 0.000 1.092 289 L CA -0.128 54.616 54.840 -0.160 0.000 0.810 289 L CB 1.386 43.291 42.059 -0.257 0.000 1.153 289 L HN 0.732 nan 8.230 nan 0.000 0.439 290 A N 2.895 125.723 122.820 0.014 0.000 2.455 290 A HA 0.925 5.245 4.320 -0.000 0.000 0.300 290 A C -1.112 176.705 177.584 0.388 0.000 1.040 290 A CA -0.366 51.797 52.037 0.210 0.000 0.697 290 A CB 1.769 20.721 19.000 -0.080 0.000 1.265 290 A HN 0.736 nan 8.150 nan 0.000 0.407 291 A N 1.512 124.630 122.820 0.496 0.000 2.498 291 A HA 0.902 5.221 4.320 -0.000 0.000 0.298 291 A C -0.458 177.374 177.584 0.414 0.000 1.075 291 A CA -0.664 51.602 52.037 0.383 0.000 0.714 291 A CB 1.401 20.529 19.000 0.214 0.000 1.299 291 A HN 1.038 nan 8.150 nan 0.000 0.407 292 R N 1.207 121.896 120.500 0.315 0.000 2.476 292 R HA 0.576 4.916 4.340 -0.000 0.000 0.305 292 R C -1.748 174.570 176.300 0.030 0.000 0.965 292 R CA -0.272 55.936 56.100 0.180 0.000 0.867 292 R CB 1.174 31.627 30.300 0.255 0.000 1.176 292 R HN 0.750 nan 8.270 nan 0.000 0.447 293 c N 4.629 123.192 118.600 -0.062 0.000 2.295 293 c HA 0.436 5.006 4.570 -0.000 0.000 0.331 293 c C -0.041 173.837 174.090 -0.354 0.000 1.280 293 c CA -0.695 55.467 56.329 -0.278 0.000 1.746 293 c CB 0.948 43.200 42.510 -0.430 0.000 2.328 293 c HN 0.523 nan 8.230 nan 0.000 0.521 294 V N 4.888 124.583 119.914 -0.364 0.000 2.383 294 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 294 V C -0.247 175.606 176.094 -0.403 0.000 1.036 294 V CA -0.060 62.088 62.300 -0.252 0.000 0.889 294 V CB 0.225 31.973 31.823 -0.125 0.000 0.985 294 V HN 0.653 nan 8.190 nan 0.000 0.459 295 F N 2.263 122.193 119.950 -0.033 0.000 2.497 295 F HA 0.691 5.218 4.527 -0.000 0.000 0.331 295 F C 0.718 176.488 175.800 -0.049 0.000 1.060 295 F CA -0.327 57.643 58.000 -0.050 0.000 0.989 295 F CB 2.047 41.009 39.000 -0.064 0.000 1.245 295 F HN 0.449 nan 8.300 nan 0.000 0.486 315 c N 2.653 121.387 118.600 0.222 0.000 2.654 315 c HA 0.640 5.210 4.570 -0.000 0.000 0.315 315 c C -1.321 172.849 174.090 0.133 0.000 1.054 315 c CA -0.295 56.173 56.329 0.230 0.000 1.419 315 c CB -0.834 41.847 42.510 0.285 0.000 1.889 315 c HN 0.636 nan 8.230 nan 0.000 0.447 316 N N 3.666 122.446 118.700 0.133 0.000 2.399 316 N HA 0.711 5.450 4.740 -0.000 0.000 0.295 316 N C -1.104 174.443 175.510 0.062 0.000 1.048 316 N CA -0.329 52.755 53.050 0.056 0.000 0.886 316 N CB 2.012 40.553 38.487 0.091 0.000 1.185 316 N HN 0.731 nan 8.380 nan 0.000 0.487 317 L N 2.576 123.786 121.223 -0.022 0.000 2.404 317 L HA 0.470 4.809 4.340 -0.000 0.000 0.272 317 L C -1.808 175.080 176.870 0.030 0.000 0.980 317 L CA -0.613 54.282 54.840 0.090 0.000 0.836 317 L CB 0.744 42.885 42.059 0.136 0.000 1.238 317 L HN 0.397 nan 8.230 nan 0.000 0.408 318 Y N 5.949 126.395 120.300 0.243 0.000 2.353 318 Y HA 0.549 5.098 4.550 -0.001 0.000 0.340 318 Y C 0.036 176.174 175.900 0.397 0.000 0.972 318 Y CA -0.520 57.772 58.100 0.319 0.000 1.157 318 Y CB 1.130 39.778 38.460 0.313 0.000 1.157 318 Y HN 0.398 nan 8.280 nan 0.000 0.495 319 I N 5.230 126.098 120.570 0.497 0.000 2.354 319 I HA 0.287 4.457 4.170 -0.000 0.000 0.286 319 I C -0.382 175.939 176.117 0.340 0.000 1.007 319 I CA -0.551 60.986 61.300 0.394 0.000 1.167 319 I CB 1.209 39.381 38.000 0.286 0.000 1.320 319 I HN 0.573 nan 8.210 nan 0.000 0.458 320 M N 8.555 128.234 119.600 0.131 0.000 2.108 320 M HA 0.329 4.809 4.480 -0.000 0.000 0.354 320 M C -1.236 174.897 176.300 -0.279 0.000 1.229 320 M CA -0.291 54.884 55.300 -0.208 0.000 1.081 320 M CB 0.530 32.756 32.600 -0.622 0.000 1.606 320 M HN 0.512 nan 8.290 nan 0.000 0.467 321 Y N 3.690 124.029 120.300 0.064 0.000 2.630 321 Y HA 0.787 5.337 4.550 -0.000 0.000 0.337 321 Y C -1.703 174.475 175.900 0.463 0.000 1.051 321 Y CA -1.519 56.693 58.100 0.187 0.000 1.121 321 Y CB 0.576 39.090 38.460 0.089 0.000 1.299 321 Y HN 0.612 nan 8.280 nan 0.000 0.498 322 Y N -0.269 120.439 120.300 0.680 0.000 2.524 322 Y HA 0.867 5.416 4.550 -0.000 0.000 0.344 322 Y C -0.915 175.323 175.900 0.562 0.000 1.012 322 Y CA -2.281 56.098 58.100 0.466 0.000 1.068 322 Y CB 1.617 40.167 38.460 0.149 0.000 1.249 322 Y HN 0.662 nan 8.280 nan 0.000 0.468 323 M N 1.328 121.310 119.600 0.636 0.000 2.644 323 M HA 0.327 4.806 4.480 -0.000 0.000 0.304 323 M C -0.924 175.618 176.300 0.404 0.000 1.215 323 M CA -0.842 54.761 55.300 0.505 0.000 0.871 323 M CB 2.677 35.544 32.600 0.445 0.000 1.740 323 M HN 0.764 nan 8.290 nan 0.000 0.464 324 E N 0.698 121.120 120.200 0.370 0.000 2.465 324 E HA 0.058 4.408 4.350 -0.000 0.000 0.260 324 E C 0.661 177.306 176.600 0.075 0.000 0.980 324 E CA -0.002 56.520 56.400 0.204 0.000 0.927 324 E CB 0.980 30.813 29.700 0.222 0.000 0.934 324 E HN 0.759 nan 8.360 nan 0.000 0.459 325 A N 5.290 128.106 122.820 -0.007 0.000 1.892 325 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 325 A C 1.873 179.395 177.584 -0.103 0.000 1.188 325 A CA 2.236 54.262 52.037 -0.019 0.000 0.631 325 A CB -0.493 18.475 19.000 -0.054 0.000 0.822 325 A HN 0.762 nan 8.150 nan 0.000 0.447 326 K N -1.900 118.304 120.400 -0.327 0.000 2.209 326 K HA -0.162 4.157 4.320 -0.000 0.000 0.204 326 K C 1.073 177.433 176.600 -0.401 0.000 1.048 326 K CA 1.745 57.762 56.287 -0.450 0.000 0.940 326 K CB -0.439 31.713 32.500 -0.580 0.000 0.729 326 K HN 0.567 nan 8.250 nan 0.000 0.451 327 Y N 1.045 121.281 120.300 -0.107 0.000 2.458 327 Y HA 0.407 4.957 4.550 -0.001 0.000 0.256 327 Y C 0.849 176.788 175.900 0.066 0.000 1.159 327 Y CA -0.991 57.021 58.100 -0.147 0.000 1.261 327 Y CB -0.085 38.115 38.460 -0.433 0.000 1.119 327 Y HN 0.058 nan 8.280 nan 0.000 0.524 328 A N 1.789 124.740 122.820 0.218 0.000 2.511 328 A HA 0.373 4.693 4.320 -0.000 0.000 0.242 328 A C -0.134 177.621 177.584 0.285 0.000 1.069 328 A CA -0.075 52.132 52.037 0.283 0.000 0.763 328 A CB -0.043 19.118 19.000 0.268 0.000 1.001 328 A HN 0.323 nan 8.150 nan 0.000 0.498 329 L N 2.633 124.063 121.223 0.345 0.000 2.317 329 L HA 0.262 4.602 4.340 -0.000 0.000 0.281 329 L C 1.023 178.170 176.870 0.462 0.000 1.024 329 L CA -0.383 54.667 54.840 0.350 0.000 0.810 329 L CB 1.856 44.100 42.059 0.309 0.000 1.240 329 L HN 0.846 nan 8.230 nan 0.000 0.427 330 S N 2.363 118.298 115.700 0.392 0.000 2.489 330 S HA 0.082 4.551 4.470 -0.000 0.000 0.228 330 S C -0.204 174.701 174.600 0.508 0.000 0.995 330 S CA 0.560 59.000 58.200 0.401 0.000 0.934 330 S CB -0.041 63.356 63.200 0.327 0.000 0.771 330 S HN 0.457 nan 8.310 nan 0.000 0.522 331 F N 0.554 120.709 119.950 0.342 0.000 2.635 331 F HA 0.595 5.122 4.527 -0.001 0.000 0.314 331 F C -1.455 174.497 175.800 0.255 0.000 1.119 331 F CA -0.917 57.262 58.000 0.298 0.000 1.000 331 F CB 0.896 40.019 39.000 0.206 0.000 1.278 331 F HN -0.144 nan 8.300 nan 0.000 0.446 332 M N 3.756 122.922 119.600 -0.723 0.000 2.618 332 M HA 0.555 5.035 4.480 -0.000 0.000 0.281 332 M C -1.185 174.339 176.300 -1.293 0.000 1.267 332 M CA -0.855 53.989 55.300 -0.761 0.000 0.845 332 M CB 2.766 35.150 32.600 -0.360 0.000 1.732 332 M HN 0.626 nan 8.290 nan 0.000 0.461 333 T N 0.213 114.206 114.554 -0.935 0.000 2.956 333 T HA 0.550 4.899 4.350 -0.000 0.000 0.312 333 T C -2.206 172.222 174.700 -0.453 0.000 1.151 333 T CA -0.466 61.232 62.100 -0.670 0.000 1.024 333 T CB 1.506 70.227 68.868 -0.244 0.000 1.140 333 T HN 0.847 nan 8.240 nan 0.000 0.473 334 c N 4.028 122.466 118.600 -0.269 0.000 2.364 334 c HA 0.786 5.356 4.570 -0.000 0.000 0.324 334 c C 1.055 175.152 174.090 0.011 0.000 1.234 334 c CA -0.036 56.275 56.329 -0.029 0.000 1.417 334 c CB 0.036 42.652 42.510 0.176 0.000 2.101 334 c HN 1.047 nan 8.230 nan 0.000 0.466 335 T N 1.029 115.595 114.554 0.020 0.000 3.399 335 T HA 0.272 4.622 4.350 -0.000 0.000 0.305 335 T C -0.221 174.496 174.700 0.029 0.000 0.983 335 T CA -0.369 61.748 62.100 0.028 0.000 0.967 335 T CB -0.327 68.556 68.868 0.025 0.000 1.186 335 T HN 0.886 nan 8.240 nan 0.000 0.504 336 K N 0.351 120.774 120.400 0.038 0.000 2.372 336 K HA 0.712 5.032 4.320 -0.000 0.000 0.251 336 K C -1.544 175.084 176.600 0.046 0.000 1.055 336 K CA -1.065 55.242 56.287 0.033 0.000 0.879 336 K CB 1.294 33.810 32.500 0.028 0.000 1.384 336 K HN -0.096 nan 8.250 nan 0.000 0.465 337 N N 1.227 119.950 118.700 0.038 0.000 2.664 337 N HA 0.131 4.871 4.740 -0.000 0.000 0.257 337 N C 0.070 175.619 175.510 0.064 0.000 1.108 337 N CA -0.677 52.405 53.050 0.055 0.000 0.822 337 N CB 1.532 40.020 38.487 0.001 0.000 1.199 337 N HN 0.579 nan 8.380 nan 0.000 0.529 338 V N 0.579 120.539 119.914 0.077 0.000 2.878 338 V HA 0.428 4.548 4.120 -0.000 0.000 0.250 338 V C 0.961 177.094 176.094 0.065 0.000 1.075 338 V CA 1.051 63.383 62.300 0.054 0.000 1.096 338 V CB -0.425 31.415 31.823 0.029 0.000 0.724 338 V HN 0.534 nan 8.190 nan 0.000 0.467 339 A N 1.012 123.898 122.820 0.109 0.000 3.150 339 A HA 0.696 5.015 4.320 -0.000 0.000 0.328 339 A C -1.381 176.341 177.584 0.230 0.000 1.104 339 A CA -1.078 51.027 52.037 0.113 0.000 0.937 339 A CB 0.199 19.224 19.000 0.042 0.000 1.073 339 A HN 0.438 nan 8.150 nan 0.000 0.497 340 P HA -0.095 nan 4.420 nan 0.000 0.219 340 P C 0.614 178.062 177.300 0.246 0.000 1.150 340 P CA 0.999 64.223 63.100 0.207 0.000 0.814 340 P CB 0.294 32.045 31.700 0.085 0.000 0.787 341 D N -1.396 119.106 120.400 0.171 0.000 2.363 341 D HA -0.011 4.629 4.640 -0.000 0.000 0.220 341 D C 1.628 178.024 176.300 0.161 0.000 0.994 341 D CA 0.469 54.554 54.000 0.141 0.000 0.890 341 D CB -0.134 40.715 40.800 0.083 0.000 0.906 341 D HN 0.220 nan 8.370 nan 0.000 0.530 342 M N -0.413 119.304 119.600 0.194 0.000 2.254 342 M HA -0.121 4.359 4.480 -0.000 0.000 0.265 342 M C 1.461 177.908 176.300 0.246 0.000 1.066 342 M CA 1.019 56.414 55.300 0.158 0.000 1.123 342 M CB -0.030 32.578 32.600 0.013 0.000 1.388 342 M HN -0.169 nan 8.290 nan 0.000 0.425 343 F N 0.834 120.922 119.950 0.230 0.000 2.192 343 F HA -0.225 4.303 4.527 0.000 0.000 0.301 343 F C 2.289 178.087 175.800 -0.004 0.000 1.079 343 F CA 1.519 59.612 58.000 0.154 0.000 1.303 343 F CB -0.643 38.425 39.000 0.112 0.000 1.024 343 F HN 0.151 nan 8.300 nan 0.000 0.494 344 R N -0.466 120.126 120.500 0.153 0.000 2.165 344 R HA -0.235 4.105 4.340 -0.000 0.000 0.254 344 R C 1.831 178.100 176.300 -0.051 0.000 1.153 344 R CA 2.087 58.213 56.100 0.044 0.000 0.971 344 R CB -1.317 29.013 30.300 0.050 0.000 0.878 344 R HN 0.399 nan 8.270 nan 0.000 0.449 345 T N -1.947 112.574 114.554 -0.055 0.000 3.206 345 T HA 0.248 4.598 4.350 -0.000 0.000 0.253 345 T C 0.641 174.995 174.700 -0.577 0.000 1.042 345 T CA -0.353 61.663 62.100 -0.140 0.000 0.931 345 T CB -0.174 68.735 68.868 0.068 0.000 1.029 345 T HN 0.115 nan 8.240 nan 0.000 0.564 346 I N 3.098 123.167 120.570 -0.836 0.000 2.556 346 I HA 0.260 4.429 4.170 -0.000 0.000 0.284 346 I C -2.031 173.488 176.117 -0.997 0.000 1.114 346 I CA -2.465 57.868 61.300 -1.611 0.000 1.418 346 I CB 0.802 38.149 38.000 -1.090 0.000 1.394 346 I HN 0.046 nan 8.210 nan 0.000 0.552 347 P HA -0.095 nan 4.420 nan 0.000 0.263 347 P C 0.190 177.299 177.300 -0.319 0.000 1.168 347 P CA 0.230 63.017 63.100 -0.522 0.000 0.759 347 P CB 0.596 32.056 31.700 -0.401 0.000 0.782 348 A N 3.767 126.466 122.820 -0.202 0.000 1.948 348 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 348 A C 1.993 179.530 177.584 -0.078 0.000 1.177 348 A CA 1.902 53.864 52.037 -0.125 0.000 0.636 348 A CB -1.070 17.873 19.000 -0.094 0.000 0.815 348 A HN 0.648 nan 8.150 nan 0.000 0.449 349 E N -0.449 119.719 120.200 -0.053 0.000 2.147 349 E HA -0.228 4.121 4.350 -0.000 0.000 0.199 349 E C 2.179 178.787 176.600 0.012 0.000 1.005 349 E CA 1.194 57.589 56.400 -0.010 0.000 0.810 349 E CB -0.357 29.356 29.700 0.023 0.000 0.736 349 E HN 0.669 nan 8.360 nan 0.000 0.460 350 A N 1.218 124.063 122.820 0.041 0.000 2.093 350 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 350 A C 1.518 179.110 177.584 0.013 0.000 1.162 350 A CA 1.587 53.667 52.037 0.072 0.000 0.655 350 A CB -0.265 18.788 19.000 0.089 0.000 0.805 350 A HN 0.202 nan 8.150 nan 0.000 0.461 351 N N -1.008 117.681 118.700 -0.019 0.000 2.205 351 N HA 0.212 4.952 4.740 -0.000 0.000 0.201 351 N C -0.086 175.407 175.510 -0.028 0.000 1.128 351 N CA 0.025 53.060 53.050 -0.026 0.000 0.867 351 N CB 0.399 38.866 38.487 -0.033 0.000 0.996 351 N HN 0.449 nan 8.380 nan 0.000 0.503 352 I N 3.449 124.003 120.570 -0.027 0.000 2.441 352 I HA 0.152 4.321 4.170 -0.000 0.000 0.287 352 I C -1.816 174.282 176.117 -0.030 0.000 1.049 352 I CA -1.709 59.575 61.300 -0.027 0.000 1.381 352 I CB 0.921 38.905 38.000 -0.026 0.000 1.409 352 I HN -0.194 nan 8.210 nan 0.000 0.523 353 P HA 0.121 nan 4.420 nan 0.000 0.269 353 P C -0.584 176.696 177.300 -0.034 0.000 1.215 353 P CA 0.178 63.259 63.100 -0.032 0.000 0.780 353 P CB 0.806 32.490 31.700 -0.025 0.000 0.898 354 I N 2.750 123.298 120.570 -0.038 0.000 2.750 354 I HA 0.233 4.403 4.170 -0.000 0.000 0.279 354 I C -2.127 173.969 176.117 -0.035 0.000 1.206 354 I CA -2.122 59.153 61.300 -0.041 0.000 1.101 354 I CB 1.004 38.971 38.000 -0.054 0.000 1.431 354 I HN 0.133 nan 8.210 nan 0.000 0.551 355 P HA 0.000 nan 4.420 nan 0.000 0.216 355 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 355 P CB 0.000 31.691 31.700 -0.016 0.000 0.726