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 3mih_1_A DATA FIRST_RESID 47 DATA SEQUENCE cLGTIGPVTP LDASDFALDI RMPGVTPKES DTYFcMSMRL PVDEEAFVID DATA SEQUENCE FKPRASMDTV HHMLLFGcNM PSSTGSYWFc DEGTcTDKAN ILYAWARNAP DATA SEQUENCE PTRLPKGVGF RVGGETGSKY FVLQVHYGDI SAFRDNHKDc SGVSVHLTRV DATA SEQUENCE PQPLIAGMYL MMSVDTVIPP GEKVVNADIS cQYKMYPMHV FAYRVHTHHL DATA SEQUENCE GKVVSGYRVR NGQWTLIGRQ NPQLPQAFYP VEHPVDVTFG DILAARcVFT DATA SEQUENCE GEGRTEATHI GGTSSDEMcN LYIMYYMEAK YALSFMTcTK NVAPDMFRTI DATA SEQUENCE PAEANIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 47 c HA 0.000 nan 4.570 nan 0.000 0.325 47 c C 0.000 174.077 174.090 -0.022 0.000 1.270 47 c CA 0.000 56.315 56.329 -0.023 0.000 1.963 47 c CB 0.000 42.493 42.510 -0.028 0.000 2.134 48 L N 2.400 123.612 121.223 -0.018 0.000 1.937 48 L HA 0.338 4.680 4.340 0.003 0.000 0.213 48 L C 1.777 178.637 176.870 -0.016 0.000 1.077 48 L CA 2.525 57.355 54.840 -0.016 0.000 0.758 48 L CB -0.743 41.309 42.059 -0.012 0.000 0.888 48 L HN 1.261 nan 8.230 nan 0.000 0.433 49 G N -1.219 107.573 108.800 -0.014 0.000 2.443 49 G HA2 -0.276 3.685 3.960 0.003 0.000 0.209 49 G HA3 -0.276 3.685 3.960 0.003 0.000 0.209 49 G C 0.520 175.413 174.900 -0.012 0.000 1.176 49 G CA 0.150 45.241 45.100 -0.014 0.000 1.074 49 G HN 0.315 nan 8.290 nan 0.000 0.577 50 T N -0.422 114.124 114.554 -0.013 0.000 3.163 50 T HA 0.197 4.549 4.350 0.003 0.000 0.260 50 T C 2.114 176.806 174.700 -0.013 0.000 1.156 50 T CA 2.207 64.299 62.100 -0.012 0.000 1.072 50 T CB -0.348 68.513 68.868 -0.012 0.000 0.937 50 T HN 1.499 nan 8.240 nan 0.000 0.528 51 I N -1.998 118.564 120.570 -0.014 0.000 4.018 51 I HA 0.636 4.807 4.170 0.003 0.000 0.337 51 I C 1.093 177.201 176.117 -0.016 0.000 1.327 51 I CA -0.524 60.766 61.300 -0.015 0.000 1.100 51 I CB -0.687 37.304 38.000 -0.015 0.000 1.025 51 I HN 0.332 nan 8.210 nan 0.000 0.396 52 G N 2.360 111.152 108.800 -0.013 0.000 2.804 52 G HA2 -0.205 3.757 3.960 0.003 0.000 0.230 52 G HA3 -0.205 3.757 3.960 0.003 0.000 0.230 52 G C -2.038 172.858 174.900 -0.007 0.000 1.386 52 G CA -0.068 45.026 45.100 -0.010 0.000 0.875 52 G HN 0.236 nan 8.290 nan 0.000 0.557 53 P HA 0.286 nan 4.420 nan 0.000 0.251 53 P C 0.314 177.625 177.300 0.019 0.000 1.223 53 P CA 0.350 63.457 63.100 0.011 0.000 0.796 53 P CB 0.483 32.200 31.700 0.028 0.000 1.068 54 V N 0.661 120.573 119.914 -0.004 0.000 2.370 54 V HA 0.298 4.420 4.120 0.003 0.000 0.283 54 V C 0.032 176.125 176.094 -0.002 0.000 1.023 54 V CA -0.054 62.242 62.300 -0.007 0.000 0.857 54 V CB 1.423 33.168 31.823 -0.131 0.000 0.985 54 V HN -0.060 nan 8.190 nan 0.000 0.443 55 T N 7.529 122.108 114.554 0.042 0.000 2.809 55 T HA 0.395 4.747 4.350 0.003 0.000 0.296 55 T C -2.686 172.045 174.700 0.051 0.000 1.015 55 T CA -1.330 60.782 62.100 0.021 0.000 0.954 55 T CB 1.600 70.466 68.868 -0.003 0.000 0.950 55 T HN 0.451 nan 8.240 nan 0.000 0.450 56 P HA 0.270 nan 4.420 nan 0.000 0.276 56 P C 0.112 177.428 177.300 0.027 0.000 1.235 56 P CA -0.359 62.776 63.100 0.058 0.000 0.772 56 P CB 1.273 32.986 31.700 0.022 0.000 0.871 57 L N 1.720 122.957 121.223 0.023 0.000 2.362 57 L HA 0.134 4.476 4.340 0.003 0.000 0.204 57 L C 1.127 178.002 176.870 0.008 0.000 1.060 57 L CA 1.005 55.832 54.840 -0.021 0.000 0.827 57 L CB -0.184 41.807 42.059 -0.113 0.000 1.027 57 L HN 0.438 nan 8.230 nan 0.000 0.474 58 D N -2.611 117.808 120.400 0.031 0.000 3.703 58 D HA 0.188 4.830 4.640 0.003 0.000 0.315 58 D C 0.889 177.218 176.300 0.047 0.000 1.464 58 D CA 0.127 54.147 54.000 0.033 0.000 0.982 58 D CB 0.318 41.136 40.800 0.029 0.000 1.391 58 D HN -0.173 nan 8.370 nan 0.000 0.625 59 A N -0.429 122.415 122.820 0.041 0.000 1.933 59 A HA 0.069 4.391 4.320 0.003 0.000 0.218 59 A C 1.544 179.169 177.584 0.068 0.000 1.175 59 A CA 2.606 54.669 52.037 0.044 0.000 0.628 59 A CB -0.719 18.301 19.000 0.032 0.000 0.814 59 A HN 0.862 nan 8.150 nan 0.000 0.444 60 S N -1.498 114.250 115.700 0.081 0.000 3.031 60 S HA 0.419 4.891 4.470 0.003 0.000 0.253 60 S C -0.965 173.712 174.600 0.128 0.000 0.996 60 S CA -0.523 57.743 58.200 0.111 0.000 1.098 60 S CB -0.008 63.244 63.200 0.088 0.000 1.042 60 S HN 0.266 nan 8.310 nan 0.000 0.593 61 D N 1.218 121.692 120.400 0.123 0.000 2.671 61 D HA 0.766 5.407 4.640 0.003 0.000 0.232 61 D C -0.920 175.442 176.300 0.103 0.000 1.114 61 D CA -0.400 53.635 54.000 0.060 0.000 0.858 61 D CB 1.806 42.646 40.800 0.066 0.000 1.544 61 D HN 0.358 nan 8.370 nan 0.000 0.471 62 F N -0.519 119.365 119.950 -0.110 0.000 2.665 62 F HA 0.800 5.328 4.527 0.003 0.000 0.308 62 F C -1.537 174.131 175.800 -0.221 0.000 1.112 62 F CA -1.480 56.433 58.000 -0.145 0.000 0.972 62 F CB 0.849 39.810 39.000 -0.065 0.000 1.295 62 F HN 0.342 nan 8.300 nan 0.000 0.440 63 A N 2.963 125.765 122.820 -0.031 0.000 2.290 63 A HA 0.715 5.037 4.320 0.003 0.000 0.310 63 A C -1.507 176.143 177.584 0.110 0.000 1.202 63 A CA -0.622 51.360 52.037 -0.092 0.000 0.837 63 A CB 1.087 20.009 19.000 -0.130 0.000 1.139 63 A HN 1.035 nan 8.150 nan 0.000 0.509 64 L N 2.861 124.126 121.223 0.070 0.000 2.318 64 L HA 0.399 4.740 4.340 0.003 0.000 0.277 64 L C -1.031 175.840 176.870 0.002 0.000 1.008 64 L CA -0.222 54.690 54.840 0.121 0.000 0.846 64 L CB 1.231 43.432 42.059 0.238 0.000 1.220 64 L HN 0.601 nan 8.230 nan 0.000 0.423 65 D N 6.519 126.923 120.400 0.006 0.000 2.325 65 D HA 0.256 4.898 4.640 0.003 0.000 0.251 65 D C -0.161 176.135 176.300 -0.006 0.000 1.196 65 D CA 0.405 54.393 54.000 -0.020 0.000 0.866 65 D CB 1.278 42.067 40.800 -0.018 0.000 1.101 65 D HN 0.463 nan 8.370 nan 0.000 0.476 66 I N 4.525 125.079 120.570 -0.028 0.000 2.310 66 I HA 0.193 4.365 4.170 0.003 0.000 0.287 66 I C 0.446 176.562 176.117 -0.003 0.000 1.073 66 I CA -0.559 60.742 61.300 0.001 0.000 1.216 66 I CB 0.322 38.314 38.000 -0.014 0.000 1.415 66 I HN -0.039 nan 8.210 nan 0.000 0.480 67 R N 5.444 125.949 120.500 0.008 0.000 2.892 67 R HA 0.615 4.957 4.340 0.003 0.000 0.265 67 R C -0.492 175.809 176.300 0.002 0.000 1.025 67 R CA -1.221 54.877 56.100 -0.003 0.000 0.982 67 R CB 1.429 31.723 30.300 -0.010 0.000 1.185 67 R HN 0.360 nan 8.270 nan 0.000 0.484 68 M N 3.239 122.834 119.600 -0.007 0.000 2.217 68 M HA 0.186 4.668 4.480 0.003 0.000 0.354 68 M C -1.676 174.586 176.300 -0.064 0.000 1.225 68 M CA -2.288 52.990 55.300 -0.035 0.000 1.137 68 M CB 0.544 33.129 32.600 -0.024 0.000 1.576 68 M HN 0.143 nan 8.290 nan 0.000 0.461 69 P HA 0.133 nan 4.420 nan 0.000 0.237 69 P C 0.374 177.594 177.300 -0.133 0.000 1.723 69 P CA 0.249 63.307 63.100 -0.070 0.000 0.882 69 P CB -0.568 31.127 31.700 -0.008 0.000 1.810 70 G N 0.245 108.963 108.800 -0.136 0.000 2.353 70 G HA2 -0.163 3.798 3.960 0.003 0.000 0.294 70 G HA3 -0.163 3.798 3.960 0.003 0.000 0.294 70 G C 0.005 174.761 174.900 -0.241 0.000 1.077 70 G CA -0.109 44.909 45.100 -0.137 0.000 1.098 70 G HN 0.494 nan 8.290 nan 0.000 0.511 71 V N -2.037 117.660 119.914 -0.363 0.000 2.953 71 V HA 0.929 5.051 4.120 0.003 0.000 0.304 71 V C 0.470 176.332 176.094 -0.386 0.000 1.073 71 V CA 0.043 61.962 62.300 -0.634 0.000 1.064 71 V CB 1.895 33.091 31.823 -1.046 0.000 1.047 71 V HN 0.681 nan 8.190 nan 0.000 0.478 72 T N 4.048 118.376 114.554 -0.376 0.000 3.066 72 T HA 0.496 4.848 4.350 0.003 0.000 0.318 72 T C -2.668 171.984 174.700 -0.080 0.000 0.979 72 T CA -0.520 61.497 62.100 -0.139 0.000 1.025 72 T CB 1.341 70.219 68.868 0.018 0.000 1.002 72 T HN 0.752 nan 8.240 nan 0.000 0.453 73 P HA 0.402 nan 4.420 nan 0.000 0.272 73 P C 0.334 177.666 177.300 0.053 0.000 1.240 73 P CA -0.476 62.687 63.100 0.105 0.000 0.791 73 P CB 1.080 32.702 31.700 -0.131 0.000 0.978 74 K N -0.765 119.685 120.400 0.085 0.000 2.380 74 K HA 0.221 4.543 4.320 0.003 0.000 0.200 74 K C 0.503 177.105 176.600 0.003 0.000 1.201 74 K CA 0.687 57.007 56.287 0.055 0.000 0.916 74 K CB 0.462 33.016 32.500 0.091 0.000 1.187 74 K HN 0.427 nan 8.250 nan 0.000 0.498 75 E N 0.101 120.288 120.200 -0.022 0.000 2.339 75 E HA 0.406 4.757 4.350 0.003 0.000 0.262 75 E C -0.923 175.640 176.600 -0.061 0.000 0.934 75 E CA -0.728 55.648 56.400 -0.040 0.000 0.802 75 E CB 2.091 31.765 29.700 -0.043 0.000 1.275 75 E HN -0.094 nan 8.360 nan 0.000 0.427 76 S N 1.740 117.409 115.700 -0.052 0.000 2.549 76 S HA 0.053 4.525 4.470 0.003 0.000 0.283 76 S C -0.727 173.841 174.600 -0.053 0.000 1.320 76 S CA -0.060 58.106 58.200 -0.057 0.000 1.058 76 S CB 0.120 63.299 63.200 -0.035 0.000 0.882 76 S HN 0.503 nan 8.310 nan 0.000 0.498 77 D N 1.521 121.872 120.400 -0.081 0.000 4.353 77 D HA -0.111 4.531 4.640 0.003 0.000 0.242 77 D C -0.785 175.476 176.300 -0.067 0.000 1.063 77 D CA 0.879 54.844 54.000 -0.057 0.000 1.224 77 D CB -0.754 40.093 40.800 0.077 0.000 0.831 77 D HN 0.547 nan 8.370 nan 0.000 0.405 78 T N 2.323 116.764 114.554 -0.189 0.000 2.861 78 T HA 0.495 4.847 4.350 0.003 0.000 0.287 78 T C -0.389 174.127 174.700 -0.307 0.000 1.003 78 T CA -0.501 61.474 62.100 -0.209 0.000 0.977 78 T CB 1.208 69.897 68.868 -0.298 0.000 0.996 78 T HN 0.088 nan 8.240 nan 0.000 0.448 79 Y N 1.782 121.985 120.300 -0.162 0.000 2.356 79 Y HA 0.564 5.116 4.550 0.003 0.000 0.334 79 Y C -0.628 175.172 175.900 -0.166 0.000 0.958 79 Y CA -1.001 57.050 58.100 -0.082 0.000 1.196 79 Y CB 0.684 39.156 38.460 0.021 0.000 1.137 79 Y HN 0.528 nan 8.280 nan 0.000 0.485 80 F N 2.047 122.116 119.950 0.198 0.000 2.443 80 F HA 0.597 5.126 4.527 0.003 0.000 0.335 80 F C -0.088 175.641 175.800 -0.119 0.000 1.104 80 F CA -1.187 56.859 58.000 0.077 0.000 1.013 80 F CB 1.195 40.282 39.000 0.146 0.000 1.136 80 F HN 0.324 nan 8.300 nan 0.000 0.470 81 c N 4.237 122.686 118.600 -0.251 0.000 2.626 81 c HA 0.875 5.447 4.570 0.003 0.000 0.310 81 c C -0.482 172.930 174.090 -1.130 0.000 1.191 81 c CA -0.718 55.176 56.329 -0.725 0.000 1.517 81 c CB 0.990 42.870 42.510 -1.050 0.000 2.102 81 c HN 0.809 nan 8.230 nan 0.000 0.479 82 M N 1.845 121.050 119.600 -0.659 0.000 2.520 82 M HA 0.770 5.252 4.480 0.003 0.000 0.283 82 M C -0.392 175.921 176.300 0.023 0.000 1.237 82 M CA -0.222 54.879 55.300 -0.332 0.000 0.885 82 M CB 1.499 34.065 32.600 -0.057 0.000 1.727 82 M HN 0.541 nan 8.290 nan 0.000 0.468 83 S N 1.960 117.832 115.700 0.286 0.000 2.621 83 S HA 0.945 5.417 4.470 0.003 0.000 0.302 83 S C -0.563 174.241 174.600 0.341 0.000 1.093 83 S CA -0.826 57.598 58.200 0.373 0.000 1.017 83 S CB 1.506 64.965 63.200 0.431 0.000 1.077 83 S HN 0.842 nan 8.310 nan 0.000 0.517 84 M N 2.190 122.029 119.600 0.398 0.000 2.149 84 M HA 0.369 4.850 4.480 0.003 0.000 0.273 84 M C -0.528 175.953 176.300 0.301 0.000 0.972 84 M CA -0.373 55.128 55.300 0.336 0.000 0.984 84 M CB 1.979 34.774 32.600 0.325 0.000 1.699 84 M HN 0.925 nan 8.290 nan 0.000 0.462 85 R N 1.710 122.312 120.500 0.169 0.000 2.640 85 R HA 0.345 4.687 4.340 0.003 0.000 0.270 85 R C -0.891 175.355 176.300 -0.090 0.000 1.024 85 R CA 0.054 56.021 56.100 -0.222 0.000 1.085 85 R CB 0.414 30.584 30.300 -0.217 0.000 0.963 85 R HN 0.610 nan 8.270 nan 0.000 0.426 86 L N 6.981 128.090 121.223 -0.189 0.000 2.439 86 L HA 0.194 4.536 4.340 0.003 0.000 0.269 86 L C -1.308 175.546 176.870 -0.027 0.000 1.179 86 L CA -0.963 53.857 54.840 -0.033 0.000 0.828 86 L CB 0.906 42.913 42.059 -0.085 0.000 1.106 86 L HN 0.758 nan 8.230 nan 0.000 0.467 87 P HA -0.036 nan 4.420 nan 0.000 0.220 87 P C -0.328 176.932 177.300 -0.067 0.000 1.152 87 P CA 0.501 63.557 63.100 -0.073 0.000 0.812 87 P CB 0.041 31.610 31.700 -0.219 0.000 0.792 88 V N -2.848 117.066 119.914 0.000 0.000 2.617 88 V HA 0.399 4.521 4.120 0.003 0.000 0.298 88 V C 0.674 176.763 176.094 -0.008 0.000 1.048 88 V CA -0.353 61.956 62.300 0.016 0.000 0.964 88 V CB 1.624 33.512 31.823 0.108 0.000 1.004 88 V HN -0.229 nan 8.190 nan 0.000 0.466 89 D N 0.714 121.104 120.400 -0.016 0.000 2.277 89 D HA 0.041 4.683 4.640 0.003 0.000 0.209 89 D C 0.735 177.025 176.300 -0.017 0.000 0.970 89 D CA 0.570 54.554 54.000 -0.027 0.000 0.874 89 D CB 0.353 41.139 40.800 -0.024 0.000 0.982 89 D HN 0.787 nan 8.370 nan 0.000 0.504 90 E N 1.563 121.763 120.200 0.001 0.000 2.418 90 E HA 0.002 4.354 4.350 0.003 0.000 0.261 90 E C 0.372 176.960 176.600 -0.021 0.000 1.070 90 E CA 0.077 56.479 56.400 0.004 0.000 0.931 90 E CB 0.918 30.635 29.700 0.028 0.000 0.954 90 E HN 0.183 nan 8.360 nan 0.000 0.439 91 E N -0.059 120.112 120.200 -0.048 0.000 2.414 91 E HA 0.269 4.621 4.350 0.003 0.000 0.263 91 E C -0.965 175.496 176.600 -0.232 0.000 1.000 91 E CA -0.124 56.185 56.400 -0.151 0.000 0.914 91 E CB 0.555 30.158 29.700 -0.162 0.000 0.948 91 E HN 0.518 nan 8.360 nan 0.000 0.444 92 A N 3.722 126.315 122.820 -0.377 0.000 2.532 92 A HA 0.703 5.025 4.320 0.003 0.000 0.290 92 A C -1.654 175.569 177.584 -0.602 0.000 1.143 92 A CA -0.720 51.120 52.037 -0.328 0.000 0.728 92 A CB 0.973 19.945 19.000 -0.047 0.000 1.317 92 A HN 0.519 nan 8.150 nan 0.000 0.414 93 F N 0.293 120.259 119.950 0.027 0.000 2.539 93 F HA 0.451 4.979 4.527 0.003 0.000 0.328 93 F C -0.073 175.719 175.800 -0.014 0.000 1.148 93 F CA -0.723 57.294 58.000 0.027 0.000 0.940 93 F CB 2.149 41.143 39.000 -0.010 0.000 1.194 93 F HN 0.216 nan 8.300 nan 0.000 0.438 94 V N 5.464 125.484 119.914 0.177 0.000 2.387 94 V HA 0.081 4.203 4.120 0.003 0.000 0.260 94 V C 1.018 177.076 176.094 -0.060 0.000 1.054 94 V CA 0.081 62.386 62.300 0.009 0.000 0.967 94 V CB 0.190 32.041 31.823 0.046 0.000 1.036 94 V HN 0.797 nan 8.190 nan 0.000 0.481 95 I N -0.140 120.317 120.570 -0.188 0.000 4.018 95 I HA 0.573 4.745 4.170 0.003 0.000 0.337 95 I C 0.164 176.099 176.117 -0.303 0.000 1.327 95 I CA 0.237 61.395 61.300 -0.236 0.000 1.100 95 I CB 0.626 38.446 38.000 -0.300 0.000 1.025 95 I HN 0.493 nan 8.210 nan 0.000 0.396 96 D N 0.284 120.437 120.400 -0.412 0.000 2.706 96 D HA 0.457 5.098 4.640 0.003 0.000 0.227 96 D C -1.696 174.262 176.300 -0.571 0.000 1.233 96 D CA -0.294 53.509 54.000 -0.329 0.000 0.768 96 D CB 1.868 42.558 40.800 -0.184 0.000 1.490 96 D HN -0.015 nan 8.370 nan 0.000 0.458 97 F N 1.051 120.907 119.950 -0.156 0.000 2.551 97 F HA 0.514 5.043 4.527 0.003 0.000 0.316 97 F C 0.341 175.971 175.800 -0.283 0.000 1.089 97 F CA -0.825 56.952 58.000 -0.371 0.000 0.915 97 F CB 2.243 40.713 39.000 -0.884 0.000 1.186 97 F HN -0.062 nan 8.300 nan 0.000 0.456 98 K N 4.123 124.467 120.400 -0.093 0.000 2.463 98 K HA 0.431 4.752 4.320 0.003 0.000 0.255 98 K C -2.999 173.550 176.600 -0.086 0.000 0.942 98 K CA -2.132 54.127 56.287 -0.047 0.000 0.814 98 K CB 2.165 34.646 32.500 -0.031 0.000 1.122 98 K HN 0.188 nan 8.250 nan 0.000 0.425 99 P HA 0.154 nan 4.420 nan 0.000 0.276 99 P C -0.979 176.192 177.300 -0.216 0.000 1.243 99 P CA -0.423 62.575 63.100 -0.169 0.000 0.768 99 P CB 0.641 32.161 31.700 -0.299 0.000 0.856 100 R N 2.521 122.883 120.500 -0.230 0.000 2.664 100 R HA 0.649 4.990 4.340 0.003 0.000 0.281 100 R C -0.321 175.844 176.300 -0.225 0.000 1.383 100 R CA -0.594 55.398 56.100 -0.180 0.000 1.563 100 R CB 0.842 31.076 30.300 -0.110 0.000 1.131 100 R HN 0.490 nan 8.270 nan 0.000 0.599 101 A N 0.499 123.126 122.820 -0.322 0.000 2.435 101 A HA 0.621 4.943 4.320 0.003 0.000 0.304 101 A C -0.354 177.120 177.584 -0.183 0.000 1.064 101 A CA -0.551 51.291 52.037 -0.326 0.000 0.727 101 A CB 1.496 20.096 19.000 -0.668 0.000 1.284 101 A HN 0.326 nan 8.150 nan 0.000 0.415 102 S N 2.220 117.884 115.700 -0.061 0.000 2.510 102 S HA 0.146 4.618 4.470 0.003 0.000 0.279 102 S C 1.074 175.712 174.600 0.063 0.000 1.284 102 S CA -0.363 57.852 58.200 0.025 0.000 1.059 102 S CB 0.415 63.667 63.200 0.088 0.000 0.901 102 S HN 0.615 nan 8.310 nan 0.000 0.491 103 M N 2.148 121.801 119.600 0.087 0.000 2.686 103 M HA 0.036 4.518 4.480 0.003 0.000 0.246 103 M C 0.078 176.455 176.300 0.129 0.000 1.096 103 M CA 0.710 56.096 55.300 0.143 0.000 1.076 103 M CB -0.882 31.794 32.600 0.127 0.000 1.504 103 M HN 0.487 nan 8.290 nan 0.000 0.524 104 D N -2.156 118.311 120.400 0.112 0.000 2.500 104 D HA 0.106 4.748 4.640 0.003 0.000 0.217 104 D C 1.572 177.936 176.300 0.107 0.000 1.159 104 D CA 0.438 54.497 54.000 0.098 0.000 0.828 104 D CB 0.950 41.797 40.800 0.079 0.000 1.039 104 D HN 0.169 nan 8.370 nan 0.000 0.512 105 T N -0.785 113.847 114.554 0.130 0.000 2.992 105 T HA 0.178 4.530 4.350 0.003 0.000 0.255 105 T C 0.041 174.815 174.700 0.122 0.000 0.938 105 T CA 0.166 62.348 62.100 0.136 0.000 0.895 105 T CB 0.546 69.544 68.868 0.216 0.000 1.221 105 T HN -0.232 nan 8.240 nan 0.000 0.512 106 V N 3.351 123.339 119.914 0.124 0.000 2.439 106 V HA 0.374 4.496 4.120 0.003 0.000 0.282 106 V C 1.008 177.232 176.094 0.217 0.000 1.039 106 V CA -0.634 61.710 62.300 0.073 0.000 0.913 106 V CB 1.402 33.220 31.823 -0.008 0.000 0.983 106 V HN 0.440 nan 8.190 nan 0.000 0.460 107 H N 4.815 123.915 119.070 0.049 0.000 2.337 107 H HA 0.164 4.722 4.556 0.003 0.000 0.311 107 H C 0.406 175.887 175.328 0.254 0.000 1.054 107 H CA 1.327 57.468 56.048 0.156 0.000 1.385 107 H CB 0.582 30.477 29.762 0.221 0.000 1.437 107 H HN 0.827 nan 8.280 nan 0.000 0.553 108 H N -0.934 118.390 119.070 0.422 0.000 2.961 108 H HA 0.450 5.008 4.556 0.003 0.000 0.371 108 H C -1.316 174.158 175.328 0.244 0.000 1.190 108 H CA -0.989 55.245 56.048 0.309 0.000 1.138 108 H CB 1.949 31.857 29.762 0.243 0.000 1.816 108 H HN 0.103 nan 8.280 nan 0.000 0.551 109 M N 2.970 122.818 119.600 0.414 0.000 2.464 109 M HA 0.440 4.922 4.480 0.003 0.000 0.308 109 M C -1.357 175.052 176.300 0.183 0.000 1.127 109 M CA -0.784 54.650 55.300 0.222 0.000 0.913 109 M CB 2.890 35.576 32.600 0.143 0.000 1.689 109 M HN 0.436 nan 8.290 nan 0.000 0.445 110 L N 3.373 124.668 121.223 0.119 0.000 2.408 110 L HA 0.647 4.989 4.340 0.003 0.000 0.268 110 L C -1.470 175.298 176.870 -0.170 0.000 0.986 110 L CA -0.908 53.868 54.840 -0.107 0.000 0.820 110 L CB 2.451 44.462 42.059 -0.080 0.000 1.303 110 L HN 0.511 nan 8.230 nan 0.000 0.411 111 L N 2.916 123.931 121.223 -0.348 0.000 2.356 111 L HA 0.661 5.003 4.340 0.003 0.000 0.277 111 L C -1.315 175.314 176.870 -0.402 0.000 0.996 111 L CA 0.129 54.853 54.840 -0.193 0.000 0.822 111 L CB 1.431 43.470 42.059 -0.033 0.000 1.256 111 L HN 0.243 nan 8.230 nan 0.000 0.413 112 F N 2.108 122.151 119.950 0.154 0.000 2.561 112 F HA 0.787 5.316 4.527 0.003 0.000 0.321 112 F C 0.779 176.709 175.800 0.215 0.000 1.065 112 F CA -0.700 57.383 58.000 0.137 0.000 0.934 112 F CB 2.261 41.329 39.000 0.113 0.000 1.215 112 F HN 0.533 nan 8.300 nan 0.000 0.471 113 G N 0.432 109.427 108.800 0.324 0.000 2.417 113 G HA2 0.596 4.558 3.960 0.003 0.000 0.320 113 G HA3 0.596 4.558 3.960 0.003 0.000 0.320 113 G C -1.383 173.593 174.900 0.125 0.000 1.204 113 G CA -0.699 44.507 45.100 0.176 0.000 0.923 113 G HN 1.054 nan 8.290 nan 0.000 0.466 114 c N 1.158 119.824 118.600 0.110 0.000 3.288 114 c HA 0.597 5.169 4.570 0.003 0.000 0.318 114 c C 0.527 174.690 174.090 0.121 0.000 1.356 114 c CA -1.036 55.332 56.329 0.066 0.000 1.359 114 c CB 1.456 43.989 42.510 0.039 0.000 1.688 114 c HN 0.490 nan 8.230 nan 0.000 0.467 115 N N 0.193 118.945 118.700 0.086 0.000 2.405 115 N HA 0.209 4.950 4.740 0.003 0.000 0.175 115 N C -0.129 175.417 175.510 0.061 0.000 1.051 115 N CA 0.899 54.048 53.050 0.165 0.000 0.899 115 N CB 0.074 38.621 38.487 0.101 0.000 1.000 115 N HN 0.737 nan 8.380 nan 0.000 0.451 116 M N 1.136 120.698 119.600 -0.063 0.000 1.998 116 M HA 0.348 4.830 4.480 0.003 0.000 0.289 116 M C -2.673 173.503 176.300 -0.206 0.000 0.886 116 M CA -1.664 53.533 55.300 -0.172 0.000 0.853 116 M CB 2.428 34.964 32.600 -0.107 0.000 1.462 116 M HN -0.300 nan 8.290 nan 0.000 0.375 117 P HA 0.149 nan 4.420 nan 0.000 0.270 117 P C 0.295 177.406 177.300 -0.314 0.000 1.223 117 P CA 0.081 63.059 63.100 -0.204 0.000 0.785 117 P CB 0.813 32.396 31.700 -0.194 0.000 0.923 118 S N -0.415 115.083 115.700 -0.336 0.000 2.356 118 S HA -0.058 4.414 4.470 0.003 0.000 0.223 118 S C 1.008 175.129 174.600 -0.799 0.000 1.032 118 S CA 1.330 59.236 58.200 -0.490 0.000 1.005 118 S CB -0.179 62.822 63.200 -0.332 0.000 0.867 118 S HN 0.607 nan 8.310 nan 0.000 0.449 119 S N -0.478 114.326 115.700 -1.492 0.000 2.599 119 S HA 0.424 4.896 4.470 0.003 0.000 0.294 119 S C 0.804 174.972 174.600 -0.721 0.000 1.094 119 S CA -0.237 57.284 58.200 -1.131 0.000 0.931 119 S CB 1.756 64.195 63.200 -1.269 0.000 1.093 119 S HN 0.346 nan 8.310 nan 0.000 0.488 120 T N 0.501 114.849 114.554 -0.345 0.000 3.065 120 T HA 0.300 4.652 4.350 0.003 0.000 0.252 120 T C 1.031 175.720 174.700 -0.018 0.000 1.099 120 T CA 0.278 62.293 62.100 -0.142 0.000 1.063 120 T CB -0.515 68.291 68.868 -0.104 0.000 0.948 120 T HN 0.745 nan 8.240 nan 0.000 0.506 121 G N 0.788 109.578 108.800 -0.017 0.000 2.554 121 G HA2 0.303 4.265 3.960 0.003 0.000 0.238 121 G HA3 0.303 4.265 3.960 0.003 0.000 0.238 121 G C 0.969 175.966 174.900 0.163 0.000 1.259 121 G CA 0.029 45.153 45.100 0.040 0.000 0.843 121 G HN 0.194 nan 8.290 nan 0.000 0.582 122 S N 0.871 116.631 115.700 0.100 0.000 2.372 122 S HA -0.125 4.346 4.470 0.003 0.000 0.227 122 S C 0.705 175.445 174.600 0.233 0.000 1.044 122 S CA 1.996 60.292 58.200 0.161 0.000 1.050 122 S CB -0.442 62.852 63.200 0.156 0.000 0.901 122 S HN 0.796 nan 8.310 nan 0.000 0.447 123 Y N -1.550 118.777 120.300 0.046 0.000 2.553 123 Y HA 0.651 5.202 4.550 0.003 0.000 0.347 123 Y C -0.913 175.029 175.900 0.071 0.000 1.019 123 Y CA -1.946 56.127 58.100 -0.044 0.000 1.032 123 Y CB 0.200 38.512 38.460 -0.246 0.000 1.284 123 Y HN 0.327 nan 8.280 nan 0.000 0.466 124 W N 1.196 122.452 121.300 -0.074 0.000 3.042 124 W HA 0.806 5.468 4.660 0.003 0.000 0.342 124 W C -2.476 174.035 176.519 -0.015 0.000 1.240 124 W CA -2.373 54.814 57.345 -0.263 0.000 1.166 124 W CB 0.665 30.037 29.460 -0.148 0.000 1.469 124 W HN 0.476 nan 8.180 nan 0.000 0.579 125 F N 1.528 121.778 119.950 0.499 0.000 2.420 125 F HA 0.320 4.849 4.527 0.003 0.000 0.352 125 F C 1.015 177.036 175.800 0.368 0.000 1.108 125 F CA -0.810 57.371 58.000 0.301 0.000 1.162 125 F CB 0.612 39.730 39.000 0.197 0.000 1.118 125 F HN 0.411 nan 8.300 nan 0.000 0.510 126 c N 1.445 120.260 118.600 0.359 0.000 2.526 126 c HA -0.061 4.511 4.570 0.003 0.000 0.286 126 c C 1.707 175.926 174.090 0.215 0.000 1.416 126 c CA -0.295 56.213 56.329 0.299 0.000 1.671 126 c CB -1.572 41.041 42.510 0.172 0.000 1.650 126 c HN 0.775 nan 8.230 nan 0.000 0.590 127 D N 1.195 121.739 120.400 0.240 0.000 2.219 127 D HA -0.113 4.528 4.640 0.003 0.000 0.205 127 D C 1.927 178.313 176.300 0.144 0.000 0.970 127 D CA 0.949 55.033 54.000 0.139 0.000 0.851 127 D CB -0.303 40.565 40.800 0.113 0.000 0.943 127 D HN 0.614 nan 8.370 nan 0.000 0.488 128 E N 0.219 120.556 120.200 0.229 0.000 2.494 128 E HA 0.222 4.574 4.350 0.003 0.000 0.193 128 E C 0.663 177.327 176.600 0.107 0.000 1.074 128 E CA 0.089 56.573 56.400 0.140 0.000 0.867 128 E CB 0.002 29.773 29.700 0.119 0.000 0.924 128 E HN 0.213 nan 8.360 nan 0.000 0.502 129 G N -0.881 108.011 108.800 0.155 0.000 2.698 129 G HA2 -0.262 3.700 3.960 0.003 0.000 0.225 129 G HA3 -0.262 3.700 3.960 0.003 0.000 0.225 129 G C 0.435 175.476 174.900 0.234 0.000 1.345 129 G CA -0.159 45.007 45.100 0.110 0.000 0.871 129 G HN 0.188 nan 8.290 nan 0.000 0.540 130 T N -0.892 113.723 114.554 0.101 0.000 3.114 130 T HA 0.333 4.684 4.350 0.003 0.000 0.240 130 T C 0.499 175.266 174.700 0.112 0.000 0.983 130 T CA 1.528 63.709 62.100 0.136 0.000 1.151 130 T CB 0.135 68.872 68.868 -0.218 0.000 0.974 130 T HN 1.008 nan 8.240 nan 0.000 0.442 131 c N 1.662 120.236 118.600 -0.044 0.000 2.698 131 c HA 0.484 5.055 4.570 0.003 0.000 0.309 131 c C 1.858 175.900 174.090 -0.080 0.000 1.186 131 c CA -0.790 55.502 56.329 -0.062 0.000 1.474 131 c CB 1.553 44.024 42.510 -0.066 0.000 2.020 131 c HN 0.459 nan 8.230 nan 0.000 0.474 132 T N 1.022 115.518 114.554 -0.096 0.000 2.777 132 T HA -0.095 4.257 4.350 0.003 0.000 0.266 132 T C 0.760 175.422 174.700 -0.063 0.000 1.040 132 T CA 1.683 63.732 62.100 -0.084 0.000 1.141 132 T CB -0.246 68.563 68.868 -0.098 0.000 0.868 132 T HN 0.924 nan 8.240 nan 0.000 0.444 133 D N 0.954 121.317 120.400 -0.063 0.000 2.478 133 D HA 0.124 4.766 4.640 0.003 0.000 0.274 133 D C 0.063 176.327 176.300 -0.061 0.000 1.234 133 D CA -0.602 53.367 54.000 -0.052 0.000 1.069 133 D CB 0.518 41.291 40.800 -0.044 0.000 1.113 133 D HN -0.182 nan 8.370 nan 0.000 0.571 134 K N -0.416 119.942 120.400 -0.070 0.000 2.412 134 K HA 0.365 4.687 4.320 0.003 0.000 0.284 134 K C -0.456 176.091 176.600 -0.088 0.000 1.046 134 K CA -0.232 56.005 56.287 -0.082 0.000 0.999 134 K CB 0.717 33.149 32.500 -0.113 0.000 0.941 134 K HN 0.539 nan 8.250 nan 0.000 0.474 135 A N 4.866 127.654 122.820 -0.053 0.000 2.302 135 A HA 0.207 4.529 4.320 0.003 0.000 0.295 135 A C -0.182 177.500 177.584 0.162 0.000 1.235 135 A CA -0.704 51.333 52.037 -0.000 0.000 0.876 135 A CB 0.024 18.884 19.000 -0.234 0.000 1.133 135 A HN 0.587 nan 8.150 nan 0.000 0.533 136 N N 2.699 121.494 118.700 0.160 0.000 2.420 136 N HA 0.175 4.917 4.740 0.003 0.000 0.249 136 N C -0.455 175.208 175.510 0.256 0.000 1.033 136 N CA -0.018 53.140 53.050 0.180 0.000 0.944 136 N CB 1.359 39.884 38.487 0.064 0.000 1.113 136 N HN 0.748 nan 8.380 nan 0.000 0.502 137 I N 2.467 123.202 120.570 0.275 0.000 2.588 137 I HA -0.024 4.147 4.170 0.003 0.000 0.283 137 I C 0.773 176.761 176.117 -0.215 0.000 1.119 137 I CA 0.018 61.288 61.300 -0.050 0.000 1.419 137 I CB 0.678 38.591 38.000 -0.144 0.000 1.394 137 I HN 0.468 nan 8.210 nan 0.000 0.562 138 L N 7.504 128.492 121.223 -0.391 0.000 2.685 138 L HA 0.274 4.616 4.340 0.003 0.000 0.235 138 L C -0.665 175.863 176.870 -0.570 0.000 1.070 138 L CA -0.295 54.150 54.840 -0.658 0.000 0.888 138 L CB 0.208 42.001 42.059 -0.443 0.000 1.203 138 L HN 0.547 nan 8.230 nan 0.000 0.499 139 Y N 0.499 120.393 120.300 -0.676 0.000 2.521 139 Y HA 0.672 5.223 4.550 0.003 0.000 0.332 139 Y C -1.631 174.066 175.900 -0.338 0.000 1.121 139 Y CA -1.167 56.500 58.100 -0.723 0.000 1.037 139 Y CB 1.468 39.109 38.460 -1.365 0.000 1.330 139 Y HN -0.113 nan 8.280 nan 0.000 0.452 140 A N 3.940 126.274 122.820 -0.810 0.000 2.435 140 A HA 0.739 5.061 4.320 0.003 0.000 0.304 140 A C -2.469 174.643 177.584 -0.788 0.000 1.064 140 A CA -0.578 51.091 52.037 -0.614 0.000 0.727 140 A CB 1.175 19.984 19.000 -0.318 0.000 1.284 140 A HN 0.840 nan 8.150 nan 0.000 0.415 141 W N 1.539 122.493 121.300 -0.577 0.000 2.839 141 W HA 0.676 5.338 4.660 0.003 0.000 0.334 141 W C -0.433 175.974 176.519 -0.187 0.000 1.064 141 W CA 0.116 57.239 57.345 -0.371 0.000 1.236 141 W CB 1.913 31.255 29.460 -0.197 0.000 1.405 141 W HN 1.053 nan 8.180 nan 0.000 0.478 142 A N 5.493 127.689 122.820 -1.040 0.000 2.454 142 A HA 0.531 4.853 4.320 0.003 0.000 0.302 142 A C 0.519 177.197 177.584 -1.511 0.000 1.079 142 A CA -0.766 50.681 52.037 -0.985 0.000 0.731 142 A CB 2.036 20.690 19.000 -0.576 0.000 1.299 142 A HN 0.897 nan 8.150 nan 0.000 0.413 143 R N 0.409 120.277 120.500 -1.054 0.000 2.055 143 R HA -0.086 4.256 4.340 0.003 0.000 0.228 143 R C 0.785 176.822 176.300 -0.439 0.000 1.143 143 R CA 1.718 57.392 56.100 -0.710 0.000 0.945 143 R CB -0.161 29.935 30.300 -0.340 0.000 0.841 143 R HN 0.823 nan 8.270 nan 0.000 0.429 144 N N 0.185 118.684 118.700 -0.335 0.000 2.512 144 N HA -0.026 4.716 4.740 0.003 0.000 0.183 144 N C -0.490 174.910 175.510 -0.182 0.000 1.073 144 N CA 0.749 53.682 53.050 -0.194 0.000 0.911 144 N CB 0.565 38.977 38.487 -0.125 0.000 0.964 144 N HN 0.183 nan 8.380 nan 0.000 0.447 145 A N 1.930 124.571 122.820 -0.299 0.000 2.328 145 A HA 0.469 4.791 4.320 0.003 0.000 0.318 145 A C -2.511 174.852 177.584 -0.368 0.000 1.347 145 A CA -1.446 50.416 52.037 -0.290 0.000 0.842 145 A CB 0.755 19.520 19.000 -0.392 0.000 1.148 145 A HN -0.146 nan 8.150 nan 0.000 0.499 146 P HA 0.188 nan 4.420 nan 0.000 0.265 146 P C -2.302 174.917 177.300 -0.135 0.000 1.222 146 P CA -0.513 62.499 63.100 -0.147 0.000 0.767 146 P CB 0.005 31.675 31.700 -0.050 0.000 0.801 147 P HA 0.024 nan 4.420 nan 0.000 0.267 147 P C -0.321 177.006 177.300 0.045 0.000 1.205 147 P CA 0.240 63.307 63.100 -0.055 0.000 0.765 147 P CB 0.345 32.101 31.700 0.093 0.000 0.828 148 T N 3.658 118.234 114.554 0.037 0.000 2.898 148 T HA 0.230 4.582 4.350 0.003 0.000 0.301 148 T C 0.749 175.544 174.700 0.158 0.000 1.049 148 T CA -0.411 61.746 62.100 0.095 0.000 1.095 148 T CB 0.755 69.688 68.868 0.109 0.000 0.976 148 T HN 0.295 nan 8.240 nan 0.000 0.539 149 R N 0.709 121.296 120.500 0.144 0.000 2.573 149 R HA 0.456 4.798 4.340 0.003 0.000 0.272 149 R C -0.097 176.284 176.300 0.135 0.000 1.009 149 R CA -0.847 55.345 56.100 0.154 0.000 1.059 149 R CB 0.803 31.159 30.300 0.093 0.000 1.112 149 R HN 0.499 nan 8.270 nan 0.000 0.517 150 L N 3.193 124.496 121.223 0.134 0.000 2.453 150 L HA 0.173 4.514 4.340 0.003 0.000 0.272 150 L C -1.812 174.980 176.870 -0.131 0.000 1.182 150 L CA -1.654 53.194 54.840 0.012 0.000 0.858 150 L CB 0.283 42.367 42.059 0.042 0.000 1.120 150 L HN 0.295 nan 8.230 nan 0.000 0.474 151 P HA 0.052 nan 4.420 nan 0.000 0.269 151 P C -0.698 176.437 177.300 -0.275 0.000 1.215 151 P CA -0.445 62.479 63.100 -0.293 0.000 0.780 151 P CB 0.475 31.909 31.700 -0.443 0.000 0.898 152 K N 1.141 121.406 120.400 -0.226 0.000 2.401 152 K HA 0.276 4.598 4.320 0.003 0.000 0.278 152 K C 1.025 177.475 176.600 -0.250 0.000 1.018 152 K CA 0.791 56.950 56.287 -0.212 0.000 0.981 152 K CB -0.411 31.988 32.500 -0.167 0.000 0.933 152 K HN 0.767 nan 8.250 nan 0.000 0.477 153 G N 1.742 110.397 108.800 -0.243 0.000 2.176 153 G HA2 -0.216 3.746 3.960 0.003 0.000 0.253 153 G HA3 -0.216 3.746 3.960 0.003 0.000 0.253 153 G C -0.366 174.365 174.900 -0.282 0.000 0.979 153 G CA 0.103 45.051 45.100 -0.253 0.000 0.641 153 G HN 0.482 nan 8.290 nan 0.000 0.530 154 V N 0.497 120.233 119.914 -0.297 0.000 2.409 154 V HA 0.847 4.969 4.120 0.003 0.000 0.291 154 V C 0.622 176.588 176.094 -0.213 0.000 1.020 154 V CA 0.080 62.203 62.300 -0.295 0.000 0.848 154 V CB 1.507 33.073 31.823 -0.428 0.000 0.990 154 V HN 1.066 nan 8.190 nan 0.000 0.430 155 G N 2.832 111.545 108.800 -0.145 0.000 2.706 155 G HA2 0.657 4.619 3.960 0.003 0.000 0.297 155 G HA3 0.657 4.619 3.960 0.003 0.000 0.297 155 G C -1.417 173.508 174.900 0.042 0.000 1.403 155 G CA -0.607 44.477 45.100 -0.026 0.000 0.954 155 G HN 0.331 nan 8.290 nan 0.000 0.500 156 F N 1.197 121.260 119.950 0.189 0.000 2.467 156 F HA 0.370 4.899 4.527 0.003 0.000 0.362 156 F C 1.353 177.269 175.800 0.193 0.000 1.090 156 F CA -0.263 57.864 58.000 0.211 0.000 1.202 156 F CB 1.193 40.335 39.000 0.236 0.000 1.113 156 F HN 0.269 nan 8.300 nan 0.000 0.541 157 R N 4.532 125.238 120.500 0.342 0.000 2.296 157 R HA 0.476 4.818 4.340 0.003 0.000 0.323 157 R C -1.074 175.266 176.300 0.066 0.000 1.067 157 R CA -0.260 55.887 56.100 0.079 0.000 0.946 157 R CB 0.247 30.616 30.300 0.114 0.000 0.991 157 R HN 0.607 nan 8.270 nan 0.000 0.448 158 V N 1.542 121.413 119.914 -0.072 0.000 3.113 158 V HA 0.896 5.018 4.120 0.003 0.000 0.316 158 V C 0.582 176.606 176.094 -0.118 0.000 1.125 158 V CA -0.000 62.273 62.300 -0.044 0.000 1.026 158 V CB 1.118 32.929 31.823 -0.019 0.000 1.080 158 V HN 1.041 nan 8.190 nan 0.000 0.444 159 G N 0.181 108.924 108.800 -0.096 0.000 2.562 159 G HA2 0.336 4.298 3.960 0.003 0.000 0.250 159 G HA3 0.336 4.298 3.960 0.003 0.000 0.250 159 G C 1.084 175.947 174.900 -0.062 0.000 1.269 159 G CA 0.508 45.555 45.100 -0.089 0.000 0.919 159 G HN 3.129 nan 8.290 nan 0.000 0.574 160 G N -1.385 107.383 108.800 -0.053 0.000 2.575 160 G HA2 -0.142 3.820 3.960 0.003 0.000 0.267 160 G HA3 -0.142 3.820 3.960 0.003 0.000 0.267 160 G C 0.838 175.734 174.900 -0.007 0.000 1.264 160 G CA 1.304 46.386 45.100 -0.030 0.000 0.935 160 G HN 1.556 nan 8.290 nan 0.000 0.568 161 E N -0.515 119.691 120.200 0.009 0.000 2.072 161 E HA -0.036 4.316 4.350 0.003 0.000 0.191 161 E C 2.702 179.326 176.600 0.039 0.000 0.985 161 E CA 2.133 58.547 56.400 0.023 0.000 0.801 161 E CB -0.143 29.575 29.700 0.029 0.000 0.750 161 E HN 0.734 nan 8.360 nan 0.000 0.452 162 T N -2.598 111.987 114.554 0.052 0.000 2.964 162 T HA 0.200 4.552 4.350 0.003 0.000 0.249 162 T C 1.090 175.864 174.700 0.123 0.000 1.000 162 T CA 0.072 62.228 62.100 0.092 0.000 0.992 162 T CB 0.248 69.177 68.868 0.102 0.000 1.087 162 T HN 0.103 nan 8.240 nan 0.000 0.489 163 G N 1.535 110.385 108.800 0.083 0.000 2.684 163 G HA2 0.419 4.381 3.960 0.003 0.000 0.255 163 G HA3 0.419 4.381 3.960 0.003 0.000 0.255 163 G C -0.266 174.662 174.900 0.045 0.000 1.219 163 G CA -0.531 44.620 45.100 0.086 0.000 0.901 163 G HN 0.371 nan 8.290 nan 0.000 0.548 164 S N 0.133 115.847 115.700 0.022 0.000 2.549 164 S HA 0.135 4.607 4.470 0.003 0.000 0.283 164 S C 1.056 175.583 174.600 -0.121 0.000 1.320 164 S CA -0.467 57.714 58.200 -0.031 0.000 1.058 164 S CB 1.330 64.497 63.200 -0.054 0.000 0.882 164 S HN 0.529 nan 8.310 nan 0.000 0.498 165 K N 1.446 121.798 120.400 -0.079 0.000 2.356 165 K HA 0.157 4.478 4.320 0.003 0.000 0.195 165 K C -0.428 175.903 176.600 -0.448 0.000 1.037 165 K CA 0.813 56.964 56.287 -0.227 0.000 1.014 165 K CB 0.085 32.481 32.500 -0.174 0.000 0.815 165 K HN 0.594 nan 8.250 nan 0.000 0.507 166 Y N -0.754 119.442 120.300 -0.174 0.000 2.545 166 Y HA 0.391 4.943 4.550 0.003 0.000 0.348 166 Y C -0.343 175.424 175.900 -0.222 0.000 1.002 166 Y CA -1.379 56.644 58.100 -0.128 0.000 1.039 166 Y CB 1.316 39.788 38.460 0.019 0.000 1.271 166 Y HN -0.275 nan 8.280 nan 0.000 0.467 167 F N 1.240 121.364 119.950 0.289 0.000 2.421 167 F HA 0.639 5.168 4.527 0.004 0.000 0.337 167 F C -0.387 175.577 175.800 0.274 0.000 1.105 167 F CA -1.160 56.986 58.000 0.243 0.000 1.049 167 F CB 1.386 40.495 39.000 0.183 0.000 1.139 167 F HN 0.010 nan 8.300 nan 0.000 0.479 168 V N 4.904 125.108 119.914 0.483 0.000 2.409 168 V HA 0.379 4.501 4.120 0.003 0.000 0.291 168 V C -0.741 175.572 176.094 0.366 0.000 1.020 168 V CA -0.756 61.782 62.300 0.396 0.000 0.848 168 V CB 1.665 33.721 31.823 0.388 0.000 0.990 168 V HN 0.551 nan 8.190 nan 0.000 0.430 169 L N 4.733 126.086 121.223 0.216 0.000 2.289 169 L HA 0.601 4.943 4.340 0.003 0.000 0.285 169 L C -0.272 176.667 176.870 0.115 0.000 1.049 169 L CA 0.391 55.321 54.840 0.150 0.000 0.804 169 L CB 1.446 43.553 42.059 0.081 0.000 1.195 169 L HN 0.801 nan 8.230 nan 0.000 0.428 170 Q N 4.137 124.038 119.800 0.168 0.000 2.327 170 Q HA 0.606 4.947 4.340 0.003 0.000 0.270 170 Q C -1.972 174.078 176.000 0.083 0.000 1.022 170 Q CA -0.724 55.183 55.803 0.173 0.000 0.773 170 Q CB 1.846 30.794 28.738 0.350 0.000 1.251 170 Q HN 0.620 nan 8.270 nan 0.000 0.457 171 V N 4.086 123.982 119.914 -0.029 0.000 2.448 171 V HA 0.267 4.389 4.120 0.003 0.000 0.295 171 V C -0.381 175.403 176.094 -0.516 0.000 1.025 171 V CA -0.775 61.349 62.300 -0.292 0.000 0.859 171 V CB 1.464 33.047 31.823 -0.401 0.000 0.988 171 V HN 0.751 nan 8.190 nan 0.000 0.431 172 H N 5.264 123.842 119.070 -0.821 0.000 2.640 172 H HA 0.362 4.920 4.556 0.003 0.000 0.297 172 H C -1.560 173.330 175.328 -0.730 0.000 1.073 172 H CA -0.471 54.987 56.048 -0.982 0.000 1.305 172 H CB 0.620 29.636 29.762 -1.245 0.000 1.404 172 H HN 0.643 nan 8.280 nan 0.000 0.459 173 Y N 4.534 124.385 120.300 -0.748 0.000 2.518 173 Y HA 0.183 4.735 4.550 0.003 0.000 0.344 173 Y C 1.336 176.777 175.900 -0.764 0.000 0.982 173 Y CA -0.152 57.592 58.100 -0.593 0.000 1.234 173 Y CB 1.430 39.662 38.460 -0.381 0.000 1.114 173 Y HN 0.822 nan 8.280 nan 0.000 0.515 174 G N 1.721 110.140 108.800 -0.634 0.000 2.679 174 G HA2 -0.219 3.743 3.960 0.003 0.000 0.214 174 G HA3 -0.219 3.743 3.960 0.003 0.000 0.214 174 G C -0.279 174.518 174.900 -0.170 0.000 1.315 174 G CA 0.326 45.176 45.100 -0.416 0.000 0.836 174 G HN 0.557 nan 8.290 nan 0.000 0.580 175 D N 0.455 120.805 120.400 -0.084 0.000 2.365 175 D HA 0.251 4.893 4.640 0.003 0.000 0.237 175 D C 1.684 177.936 176.300 -0.080 0.000 1.190 175 D CA -0.377 53.594 54.000 -0.049 0.000 0.867 175 D CB 0.481 41.281 40.800 -0.001 0.000 1.050 175 D HN 0.289 nan 8.370 nan 0.000 0.491 176 I N 0.390 120.896 120.570 -0.106 0.000 3.428 176 I HA 0.032 4.204 4.170 0.003 0.000 0.286 176 I C 1.293 177.371 176.117 -0.065 0.000 1.287 176 I CA 0.015 61.217 61.300 -0.163 0.000 1.396 176 I CB 0.108 38.004 38.000 -0.173 0.000 1.062 176 I HN 0.078 nan 8.210 nan 0.000 0.471 177 S N 1.677 117.365 115.700 -0.020 0.000 2.507 177 S HA 0.117 4.588 4.470 0.003 0.000 0.235 177 S C 2.040 176.664 174.600 0.041 0.000 0.988 177 S CA 0.920 59.130 58.200 0.017 0.000 0.944 177 S CB -0.176 63.032 63.200 0.013 0.000 0.762 177 S HN 0.696 nan 8.310 nan 0.000 0.526 178 A N 0.147 122.998 122.820 0.050 0.000 2.235 178 A HA 0.246 4.568 4.320 0.003 0.000 0.208 178 A C 0.204 177.859 177.584 0.118 0.000 1.172 178 A CA 0.313 52.395 52.037 0.075 0.000 0.786 178 A CB -0.284 18.765 19.000 0.083 0.000 0.804 178 A HN 0.353 nan 8.150 nan 0.000 0.479 179 F N 0.569 120.395 119.950 -0.208 0.000 2.318 179 F HA 0.362 4.891 4.527 0.003 0.000 0.356 179 F C 1.317 177.055 175.800 -0.104 0.000 1.109 179 F CA -1.321 56.508 58.000 -0.284 0.000 1.234 179 F CB 0.361 39.240 39.000 -0.201 0.000 1.545 179 F HN 0.139 nan 8.300 nan 0.000 0.534 180 R N 0.433 120.949 120.500 0.026 0.000 2.127 180 R HA -0.105 4.237 4.340 0.003 0.000 0.238 180 R C 0.594 176.946 176.300 0.087 0.000 1.134 180 R CA 1.572 57.713 56.100 0.069 0.000 0.975 180 R CB -0.142 30.199 30.300 0.068 0.000 0.865 180 R HN 0.549 nan 8.270 nan 0.000 0.447 181 D N -1.474 119.002 120.400 0.127 0.000 2.758 181 D HA -0.028 4.614 4.640 0.003 0.000 0.262 181 D C 0.274 176.645 176.300 0.117 0.000 1.113 181 D CA -0.471 53.586 54.000 0.096 0.000 1.114 181 D CB -0.242 40.577 40.800 0.032 0.000 1.363 181 D HN -0.111 nan 8.370 nan 0.000 0.617 182 N N -0.917 117.823 118.700 0.066 0.000 2.149 182 N HA -0.275 4.467 4.740 0.003 0.000 0.188 182 N C 0.678 176.201 175.510 0.022 0.000 1.019 182 N CA 2.167 55.267 53.050 0.083 0.000 0.857 182 N CB -0.612 37.894 38.487 0.032 0.000 0.997 182 N HN 0.613 nan 8.380 nan 0.000 0.426 183 H N -0.486 118.391 119.070 -0.321 0.000 5.152 183 H HA -0.336 4.222 4.556 0.003 0.000 0.059 183 H C -0.280 174.872 175.328 -0.293 0.000 0.543 183 H CA 2.368 58.105 56.048 -0.519 0.000 1.018 183 H CB -1.051 27.884 29.762 -1.379 0.000 0.579 183 H HN 0.563 nan 8.280 nan 0.000 0.775 184 K N 1.303 121.688 120.400 -0.025 0.000 6.692 184 K HA -0.166 4.156 4.320 0.003 0.000 0.775 184 K C -1.686 174.931 176.600 0.028 0.000 2.128 184 K CA 0.873 57.165 56.287 0.009 0.000 1.684 184 K CB -0.463 32.007 32.500 -0.049 0.000 1.997 184 K HN 0.531 nan 8.250 nan 0.000 0.306 185 D N 3.627 124.079 120.400 0.086 0.000 2.278 185 D HA 0.430 5.072 4.640 0.003 0.000 0.245 185 D C -0.321 176.000 176.300 0.034 0.000 1.052 185 D CA -0.610 53.461 54.000 0.119 0.000 0.834 185 D CB 1.162 42.133 40.800 0.285 0.000 1.194 185 D HN 0.450 nan 8.370 nan 0.000 0.481 186 c N 2.822 121.442 118.600 0.034 0.000 2.638 186 c HA 0.386 4.958 4.570 0.003 0.000 0.282 186 c C 0.324 174.420 174.090 0.011 0.000 1.473 186 c CA -0.456 55.876 56.329 0.004 0.000 1.781 186 c CB -1.531 40.971 42.510 -0.014 0.000 2.780 186 c HN 0.504 nan 8.230 nan 0.000 0.531 187 S N 1.183 116.909 115.700 0.044 0.000 2.572 187 S HA 0.619 5.091 4.470 0.003 0.000 0.279 187 S C 0.685 175.267 174.600 -0.030 0.000 1.341 187 S CA 0.597 58.797 58.200 -0.001 0.000 1.043 187 S CB 1.075 64.284 63.200 0.016 0.000 0.887 187 S HN 0.868 nan 8.310 nan 0.000 0.516 188 G N 0.612 109.366 108.800 -0.077 0.000 2.435 188 G HA2 0.471 4.433 3.960 0.003 0.000 0.296 188 G HA3 0.471 4.433 3.960 0.003 0.000 0.296 188 G C -1.799 173.044 174.900 -0.094 0.000 1.240 188 G CA -0.535 44.524 45.100 -0.069 0.000 0.872 188 G HN 0.682 nan 8.290 nan 0.000 0.480 189 V N 0.309 120.179 119.914 -0.072 0.000 2.604 189 V HA 0.718 4.840 4.120 0.003 0.000 0.305 189 V C 0.059 176.088 176.094 -0.109 0.000 1.043 189 V CA -0.728 61.514 62.300 -0.098 0.000 0.888 189 V CB 1.622 33.391 31.823 -0.089 0.000 0.995 189 V HN 0.764 nan 8.190 nan 0.000 0.429 190 S N 2.740 118.370 115.700 -0.118 0.000 2.457 190 S HA 0.687 5.159 4.470 0.003 0.000 0.289 190 S C -0.644 173.864 174.600 -0.154 0.000 1.163 190 S CA -0.393 57.738 58.200 -0.114 0.000 1.078 190 S CB 0.976 64.123 63.200 -0.089 0.000 0.987 190 S HN 0.511 nan 8.310 nan 0.000 0.482 191 V N 5.469 125.266 119.914 -0.194 0.000 2.487 191 V HA 0.332 4.454 4.120 0.003 0.000 0.298 191 V C -0.254 175.683 176.094 -0.262 0.000 1.028 191 V CA -0.856 61.261 62.300 -0.304 0.000 0.860 191 V CB 1.362 32.925 31.823 -0.432 0.000 0.991 191 V HN 0.962 nan 8.190 nan 0.000 0.427 192 H N 5.453 124.292 119.070 -0.386 0.000 2.723 192 H HA 0.501 5.059 4.556 0.003 0.000 0.294 192 H C -0.965 174.142 175.328 -0.368 0.000 1.079 192 H CA -0.672 55.181 56.048 -0.325 0.000 1.411 192 H CB 0.671 30.277 29.762 -0.260 0.000 1.439 192 H HN 0.369 nan 8.280 nan 0.000 0.474 193 L N 4.718 125.780 121.223 -0.268 0.000 2.329 193 L HA 0.363 4.705 4.340 0.003 0.000 0.279 193 L C 0.282 177.021 176.870 -0.218 0.000 1.014 193 L CA -0.242 54.370 54.840 -0.379 0.000 0.814 193 L CB 1.659 43.117 42.059 -1.002 0.000 1.257 193 L HN 0.685 nan 8.230 nan 0.000 0.424 194 T N 2.520 117.059 114.554 -0.026 0.000 2.909 194 T HA 0.441 4.793 4.350 0.003 0.000 0.299 194 T C 0.576 175.395 174.700 0.199 0.000 1.073 194 T CA -0.510 61.629 62.100 0.066 0.000 0.999 194 T CB 1.323 70.232 68.868 0.069 0.000 1.098 194 T HN 0.660 nan 8.240 nan 0.000 0.477 195 R N 2.120 122.736 120.500 0.194 0.000 2.393 195 R HA 0.251 4.593 4.340 0.003 0.000 0.244 195 R C 0.027 176.493 176.300 0.278 0.000 0.920 195 R CA -0.129 56.133 56.100 0.269 0.000 1.076 195 R CB 0.433 30.842 30.300 0.181 0.000 1.119 195 R HN 0.329 nan 8.270 nan 0.000 0.524 196 V N 4.091 124.094 119.914 0.148 0.000 2.470 196 V HA 0.115 4.237 4.120 0.003 0.000 0.276 196 V C -2.073 173.849 176.094 -0.285 0.000 1.040 196 V CA -1.725 60.567 62.300 -0.013 0.000 1.008 196 V CB 0.899 32.687 31.823 -0.060 0.000 0.990 196 V HN -0.023 nan 8.190 nan 0.000 0.477 197 P HA 0.044 nan 4.420 nan 0.000 0.261 197 P C -0.438 176.404 177.300 -0.763 0.000 1.183 197 P CA 0.129 62.766 63.100 -0.772 0.000 0.761 197 P CB 0.286 31.845 31.700 -0.236 0.000 0.785 198 Q N 5.431 124.587 119.800 -1.072 0.000 2.261 198 Q HA 0.157 4.499 4.340 0.003 0.000 0.252 198 Q C -1.298 174.500 176.000 -0.337 0.000 0.915 198 Q CA -1.867 53.599 55.803 -0.563 0.000 0.915 198 Q CB 0.420 28.874 28.738 -0.472 0.000 1.204 198 Q HN 0.372 nan 8.270 nan 0.000 0.421 199 P HA -0.074 nan 4.420 nan 0.000 0.220 199 P C -0.027 177.195 177.300 -0.130 0.000 1.148 199 P CA 1.118 64.115 63.100 -0.172 0.000 0.803 199 P CB 0.511 32.114 31.700 -0.161 0.000 0.782 200 L N 0.027 121.161 121.223 -0.148 0.000 2.385 200 L HA 0.434 4.776 4.340 0.003 0.000 0.273 200 L C -0.102 176.744 176.870 -0.040 0.000 0.990 200 L CA -1.147 53.649 54.840 -0.074 0.000 0.821 200 L CB 2.245 44.190 42.059 -0.190 0.000 1.279 200 L HN -0.269 nan 8.230 nan 0.000 0.412 201 I N 2.398 123.017 120.570 0.082 0.000 2.336 201 I HA 0.451 4.622 4.170 0.003 0.000 0.292 201 I C 0.634 176.804 176.117 0.089 0.000 0.991 201 I CA -0.367 60.995 61.300 0.104 0.000 1.227 201 I CB 1.592 39.701 38.000 0.181 0.000 1.366 201 I HN 0.651 nan 8.210 nan 0.000 0.466 202 A N 4.846 127.590 122.820 -0.126 0.000 2.351 202 A HA 0.781 5.103 4.320 0.003 0.000 0.257 202 A C 0.462 177.848 177.584 -0.331 0.000 1.087 202 A CA 0.081 51.899 52.037 -0.365 0.000 0.798 202 A CB 0.576 18.925 19.000 -1.086 0.000 1.033 202 A HN 0.926 nan 8.150 nan 0.000 0.488 203 G N -0.692 107.787 108.800 -0.536 0.000 2.687 203 G HA2 0.576 4.538 3.960 0.003 0.000 0.291 203 G HA3 0.576 4.538 3.960 0.003 0.000 0.291 203 G C -1.411 173.176 174.900 -0.523 0.000 1.420 203 G CA -0.599 44.202 45.100 -0.499 0.000 0.796 203 G HN 0.764 nan 8.290 nan 0.000 0.485 204 M N 0.428 120.067 119.600 0.064 0.000 2.259 204 M HA 0.574 5.056 4.480 0.003 0.000 0.304 204 M C -2.104 174.610 176.300 0.690 0.000 1.019 204 M CA -1.039 54.490 55.300 0.382 0.000 0.922 204 M CB 1.829 34.692 32.600 0.439 0.000 1.600 204 M HN 0.482 nan 8.290 nan 0.000 0.433 205 Y N 5.510 126.184 120.300 0.624 0.000 2.417 205 Y HA 0.617 5.169 4.550 0.003 0.000 0.336 205 Y C -1.611 174.465 175.900 0.294 0.000 0.961 205 Y CA -0.966 57.402 58.100 0.447 0.000 1.215 205 Y CB 0.804 39.471 38.460 0.345 0.000 1.120 205 Y HN 0.705 nan 8.280 nan 0.000 0.499 206 L N 7.076 128.374 121.223 0.125 0.000 2.275 206 L HA 0.531 4.873 4.340 0.003 0.000 0.288 206 L C -1.138 175.741 176.870 0.015 0.000 1.046 206 L CA -0.372 54.493 54.840 0.041 0.000 0.805 206 L CB 0.695 42.740 42.059 -0.023 0.000 1.193 206 L HN 0.627 nan 8.230 nan 0.000 0.426 207 M N 7.916 127.556 119.600 0.067 0.000 2.227 207 M HA 0.544 5.025 4.480 0.003 0.000 0.335 207 M C -0.537 175.771 176.300 0.015 0.000 1.053 207 M CA -0.360 55.004 55.300 0.106 0.000 0.973 207 M CB 1.669 34.389 32.600 0.199 0.000 1.623 207 M HN 0.746 nan 8.290 nan 0.000 0.434 208 M N 0.548 120.163 119.600 0.025 0.000 2.531 208 M HA 0.676 5.157 4.480 0.003 0.000 0.286 208 M C -1.472 174.852 176.300 0.039 0.000 1.232 208 M CA -0.635 54.676 55.300 0.018 0.000 0.877 208 M CB 2.400 34.995 32.600 -0.008 0.000 1.726 208 M HN 0.392 nan 8.290 nan 0.000 0.463 209 S N 1.129 116.856 115.700 0.044 0.000 2.585 209 S HA 0.564 5.036 4.470 0.003 0.000 0.277 209 S C 0.792 175.402 174.600 0.018 0.000 1.241 209 S CA -0.638 57.584 58.200 0.037 0.000 1.041 209 S CB 1.708 64.940 63.200 0.054 0.000 0.987 209 S HN 0.699 nan 8.310 nan 0.000 0.512 210 V N -1.059 118.861 119.914 0.010 0.000 3.371 210 V HA 0.201 4.323 4.120 0.003 0.000 0.246 210 V C 0.864 176.954 176.094 -0.006 0.000 1.303 210 V CA 0.382 62.684 62.300 0.004 0.000 1.156 210 V CB -0.347 31.479 31.823 0.005 0.000 0.929 210 V HN 0.799 nan 8.190 nan 0.000 0.459 211 D N 0.449 120.842 120.400 -0.012 0.000 2.402 211 D HA 0.096 4.738 4.640 0.003 0.000 0.216 211 D C 0.509 176.791 176.300 -0.029 0.000 1.128 211 D CA 0.033 54.019 54.000 -0.023 0.000 0.833 211 D CB -0.336 40.451 40.800 -0.022 0.000 0.971 211 D HN 0.359 nan 8.370 nan 0.000 0.503 212 T N 0.590 115.122 114.554 -0.037 0.000 2.867 212 T HA 0.282 4.634 4.350 0.003 0.000 0.297 212 T C 0.011 174.666 174.700 -0.075 0.000 0.989 212 T CA -0.073 61.987 62.100 -0.067 0.000 1.159 212 T CB 1.477 70.276 68.868 -0.115 0.000 0.928 212 T HN -0.067 nan 8.240 nan 0.000 0.538 213 V N 5.723 125.598 119.914 -0.065 0.000 2.443 213 V HA 0.405 4.526 4.120 0.003 0.000 0.293 213 V C -0.116 175.940 176.094 -0.065 0.000 1.021 213 V CA -0.764 61.508 62.300 -0.047 0.000 0.848 213 V CB 1.397 33.206 31.823 -0.024 0.000 0.998 213 V HN 0.776 nan 8.190 nan 0.000 0.424 214 I N 7.309 127.824 120.570 -0.091 0.000 2.330 214 I HA 0.375 4.547 4.170 0.003 0.000 0.286 214 I C -2.393 173.698 176.117 -0.043 0.000 1.025 214 I CA -1.906 59.345 61.300 -0.082 0.000 1.197 214 I CB 1.666 39.576 38.000 -0.150 0.000 1.358 214 I HN 0.392 nan 8.210 nan 0.000 0.467 215 P HA 0.149 nan 4.420 nan 0.000 0.272 215 P C -2.440 174.855 177.300 -0.009 0.000 1.223 215 P CA -1.286 61.806 63.100 -0.013 0.000 0.784 215 P CB -0.194 31.502 31.700 -0.008 0.000 0.923 216 P HA 0.003 nan 4.420 nan 0.000 0.267 216 P C 0.863 178.164 177.300 0.000 0.000 1.205 216 P CA 0.835 63.933 63.100 -0.004 0.000 0.765 216 P CB 0.132 31.830 31.700 -0.004 0.000 0.828 217 G N 2.062 110.865 108.800 0.004 0.000 2.189 217 G HA2 -0.297 3.665 3.960 0.003 0.000 0.267 217 G HA3 -0.297 3.665 3.960 0.003 0.000 0.267 217 G C 0.229 175.135 174.900 0.009 0.000 0.975 217 G CA 0.426 45.530 45.100 0.007 0.000 0.644 217 G HN 0.679 nan 8.290 nan 0.000 0.537 218 E N 0.579 120.785 120.200 0.010 0.000 2.351 218 E HA 0.442 4.794 4.350 0.003 0.000 0.266 218 E C 1.450 178.062 176.600 0.020 0.000 1.031 218 E CA 0.125 56.532 56.400 0.012 0.000 0.911 218 E CB 0.611 30.317 29.700 0.010 0.000 0.986 218 E HN 0.326 nan 8.360 nan 0.000 0.446 219 K N 2.611 123.020 120.400 0.015 0.000 2.032 219 K HA -0.033 4.289 4.320 0.003 0.000 0.209 219 K C -0.327 176.286 176.600 0.021 0.000 1.048 219 K CA 1.200 57.496 56.287 0.015 0.000 0.927 219 K CB 0.289 32.794 32.500 0.007 0.000 0.712 219 K HN 0.387 nan 8.250 nan 0.000 0.441 220 V N 1.122 121.048 119.914 0.021 0.000 2.612 220 V HA 0.276 4.398 4.120 0.003 0.000 0.301 220 V C -1.240 174.877 176.094 0.038 0.000 1.059 220 V CA -0.945 61.370 62.300 0.026 0.000 0.886 220 V CB 1.989 33.816 31.823 0.006 0.000 1.007 220 V HN -0.173 nan 8.190 nan 0.000 0.426 221 V N 4.419 124.379 119.914 0.076 0.000 2.531 221 V HA 0.458 4.580 4.120 0.003 0.000 0.301 221 V C -0.176 175.996 176.094 0.131 0.000 1.034 221 V CA -0.827 61.527 62.300 0.090 0.000 0.865 221 V CB 1.989 33.871 31.823 0.098 0.000 0.995 221 V HN 0.938 nan 8.190 nan 0.000 0.424 222 N N 2.385 121.123 118.700 0.063 0.000 2.479 222 N HA 0.681 5.423 4.740 0.003 0.000 0.285 222 N C -0.318 175.227 175.510 0.059 0.000 1.075 222 N CA -0.423 52.648 53.050 0.034 0.000 0.967 222 N CB 1.701 40.163 38.487 -0.043 0.000 1.137 222 N HN 0.847 nan 8.380 nan 0.000 0.472 223 A N 1.927 124.805 122.820 0.097 0.000 2.316 223 A HA 0.290 4.612 4.320 0.003 0.000 0.324 223 A C -1.075 176.482 177.584 -0.044 0.000 1.375 223 A CA -0.780 51.309 52.037 0.086 0.000 0.882 223 A CB 0.202 19.381 19.000 0.298 0.000 1.152 223 A HN 0.563 nan 8.150 nan 0.000 0.512 224 D N 1.621 121.897 120.400 -0.207 0.000 2.177 224 D HA 0.641 5.282 4.640 0.003 0.000 0.247 224 D C -0.264 175.928 176.300 -0.180 0.000 1.063 224 D CA 0.403 54.122 54.000 -0.467 0.000 0.867 224 D CB 1.494 41.541 40.800 -1.255 0.000 1.168 224 D HN 0.446 nan 8.370 nan 0.000 0.445 225 I N 0.678 121.298 120.570 0.083 0.000 2.619 225 I HA 0.417 4.589 4.170 0.003 0.000 0.292 225 I C -0.641 175.710 176.117 0.389 0.000 1.100 225 I CA -0.736 60.684 61.300 0.199 0.000 1.043 225 I CB 2.113 40.212 38.000 0.165 0.000 1.239 225 I HN 0.305 nan 8.210 nan 0.000 0.420 226 S N 3.665 119.538 115.700 0.288 0.000 2.562 226 S HA 0.757 5.228 4.470 0.003 0.000 0.274 226 S C -1.254 173.430 174.600 0.140 0.000 1.160 226 S CA -0.675 57.663 58.200 0.231 0.000 0.933 226 S CB 1.462 64.826 63.200 0.274 0.000 1.100 226 S HN 0.674 nan 8.310 nan 0.000 0.468 227 c N 1.921 120.584 118.600 0.105 0.000 2.888 227 c HA 0.655 5.227 4.570 0.003 0.000 0.308 227 c C -0.302 173.804 174.090 0.027 0.000 1.213 227 c CA -0.587 55.793 56.329 0.086 0.000 1.461 227 c CB 1.924 44.534 42.510 0.167 0.000 1.934 227 c HN 1.048 nan 8.230 nan 0.000 0.474 228 Q N 0.759 120.550 119.800 -0.014 0.000 2.259 228 Q HA 0.375 4.716 4.340 0.003 0.000 0.249 228 Q C -1.427 174.528 176.000 -0.074 0.000 0.914 228 Q CA -0.200 55.564 55.803 -0.066 0.000 0.904 228 Q CB 0.774 29.451 28.738 -0.102 0.000 1.213 228 Q HN 0.725 nan 8.270 nan 0.000 0.428 229 Y N 3.140 123.300 120.300 -0.233 0.000 2.336 229 Y HA 0.194 4.746 4.550 0.004 0.000 0.335 229 Y C -0.129 175.459 175.900 -0.520 0.000 1.046 229 Y CA 0.391 58.329 58.100 -0.270 0.000 1.198 229 Y CB 0.794 39.099 38.460 -0.258 0.000 1.182 229 Y HN 0.640 nan 8.280 nan 0.000 0.502 230 K N 5.737 125.555 120.400 -0.971 0.000 2.564 230 K HA 0.224 4.545 4.320 0.003 0.000 0.205 230 K C -0.653 175.463 176.600 -0.806 0.000 1.053 230 K CA -0.098 55.436 56.287 -1.255 0.000 1.072 230 K CB 0.439 32.467 32.500 -0.786 0.000 0.822 230 K HN 0.593 nan 8.250 nan 0.000 0.497 231 M N -0.472 118.608 119.600 -0.868 0.000 2.840 231 M HA 0.319 4.801 4.480 0.003 0.000 0.283 231 M C 0.211 176.544 176.300 0.056 0.000 1.136 231 M CA -0.933 54.161 55.300 -0.342 0.000 0.857 231 M CB -0.112 32.258 32.600 -0.383 0.000 1.644 231 M HN -0.136 nan 8.290 nan 0.000 0.520 232 Y N 0.506 120.892 120.300 0.144 0.000 2.385 232 Y HA 0.146 4.698 4.550 0.003 0.000 0.346 232 Y C -1.620 174.426 175.900 0.242 0.000 1.270 232 Y CA -0.850 57.330 58.100 0.134 0.000 1.472 232 Y CB -0.537 37.931 38.460 0.012 0.000 1.354 232 Y HN 0.339 nan 8.280 nan 0.000 0.611 233 P HA -0.079 nan 4.420 nan 0.000 0.261 233 P C -0.665 176.679 177.300 0.073 0.000 1.173 233 P CA 0.575 63.733 63.100 0.096 0.000 0.760 233 P CB 0.133 31.905 31.700 0.120 0.000 0.783 234 M N 2.261 121.735 119.600 -0.209 0.000 2.644 234 M HA 0.589 5.071 4.480 0.003 0.000 0.316 234 M C -1.041 175.034 176.300 -0.375 0.000 1.200 234 M CA -0.429 54.755 55.300 -0.194 0.000 0.944 234 M CB 2.054 34.387 32.600 -0.444 0.000 1.691 234 M HN 0.192 nan 8.290 nan 0.000 0.471 235 H N 0.749 119.660 119.070 -0.265 0.000 2.800 235 H HA 0.517 5.075 4.556 0.003 0.000 0.322 235 H C -1.099 174.187 175.328 -0.069 0.000 0.979 235 H CA -0.478 55.378 56.048 -0.320 0.000 1.277 235 H CB 1.691 31.022 29.762 -0.719 0.000 1.484 235 H HN 0.557 nan 8.280 nan 0.000 0.512 236 V N 5.378 125.349 119.914 0.095 0.000 2.555 236 V HA -0.018 4.104 4.120 0.003 0.000 0.286 236 V C 0.539 176.805 176.094 0.288 0.000 1.044 236 V CA 0.480 62.874 62.300 0.156 0.000 1.026 236 V CB -0.288 31.577 31.823 0.069 0.000 0.981 236 V HN 0.868 nan 8.190 nan 0.000 0.480 237 F N 1.927 122.013 119.950 0.228 0.000 2.834 237 F HA 0.851 5.380 4.527 0.003 0.000 0.332 237 F C 0.433 176.378 175.800 0.240 0.000 1.056 237 F CA 0.034 58.174 58.000 0.233 0.000 1.178 237 F CB 0.213 39.367 39.000 0.258 0.000 1.037 237 F HN 0.461 nan 8.300 nan 0.000 0.580 238 A N 0.716 123.426 122.820 -0.182 0.000 2.572 238 A HA 0.724 5.046 4.320 0.003 0.000 0.295 238 A C -1.933 175.824 177.584 0.289 0.000 1.072 238 A CA -0.677 51.397 52.037 0.062 0.000 0.691 238 A CB 1.044 20.012 19.000 -0.052 0.000 1.291 238 A HN 0.515 nan 8.150 nan 0.000 0.404 239 Y N -0.371 120.123 120.300 0.324 0.000 2.553 239 Y HA 0.881 5.432 4.550 0.003 0.000 0.347 239 Y C -0.621 175.368 175.900 0.148 0.000 1.019 239 Y CA -1.066 57.210 58.100 0.294 0.000 1.032 239 Y CB 1.506 40.060 38.460 0.156 0.000 1.284 239 Y HN 0.840 nan 8.280 nan 0.000 0.466 240 R N 2.670 123.177 120.500 0.011 0.000 2.621 240 R HA 0.737 5.078 4.340 0.003 0.000 0.284 240 R C -1.787 174.595 176.300 0.136 0.000 0.998 240 R CA -1.003 54.909 56.100 -0.313 0.000 0.895 240 R CB 2.339 31.891 30.300 -1.247 0.000 1.195 240 R HN 0.961 nan 8.270 nan 0.000 0.450 241 V N 0.665 120.664 119.914 0.142 0.000 2.581 241 V HA 0.633 4.755 4.120 0.003 0.000 0.303 241 V C -1.188 175.036 176.094 0.218 0.000 1.041 241 V CA -0.622 61.790 62.300 0.188 0.000 0.907 241 V CB 1.530 33.430 31.823 0.128 0.000 0.994 241 V HN 0.926 nan 8.190 nan 0.000 0.442 242 H N 1.509 120.659 119.070 0.133 0.000 2.771 242 H HA 0.834 5.392 4.556 0.003 0.000 0.361 242 H C -0.691 174.689 175.328 0.086 0.000 1.108 242 H CA 0.260 56.384 56.048 0.126 0.000 1.201 242 H CB 2.276 32.182 29.762 0.240 0.000 1.681 242 H HN 1.073 nan 8.280 nan 0.000 0.534 243 T N 2.940 117.147 114.554 -0.578 0.000 2.830 243 T HA 0.252 4.604 4.350 0.003 0.000 0.322 243 T C -0.863 173.681 174.700 -0.260 0.000 1.501 243 T CA -0.725 61.149 62.100 -0.377 0.000 1.036 243 T CB 0.905 69.697 68.868 -0.127 0.000 1.379 243 T HN 0.756 nan 8.240 nan 0.000 0.493 244 H N -0.269 118.720 119.070 -0.136 0.000 2.885 244 H HA 0.341 4.899 4.556 0.003 0.000 0.263 244 H C 0.667 176.005 175.328 0.015 0.000 1.564 244 H CA -0.678 55.346 56.048 -0.040 0.000 1.632 244 H CB 0.451 30.222 29.762 0.015 0.000 1.650 244 H HN 0.650 nan 8.280 nan 0.000 0.928 245 H N -0.380 118.782 119.070 0.153 0.000 2.543 245 H HA -0.040 4.518 4.556 0.003 0.000 0.286 245 H C 1.602 176.982 175.328 0.086 0.000 1.037 245 H CA 0.887 56.986 56.048 0.085 0.000 1.250 245 H CB -0.022 29.771 29.762 0.052 0.000 1.373 245 H HN 0.291 nan 8.280 nan 0.000 0.580 246 L N -1.072 120.277 121.223 0.211 0.000 2.375 246 L HA 0.161 4.503 4.340 0.003 0.000 0.215 246 L C 1.438 178.445 176.870 0.229 0.000 1.108 246 L CA 0.033 54.996 54.840 0.204 0.000 0.830 246 L CB -0.017 42.154 42.059 0.187 0.000 0.959 246 L HN 0.184 nan 8.230 nan 0.000 0.457 247 G N -0.068 108.853 108.800 0.201 0.000 2.406 247 G HA2 0.147 4.109 3.960 0.003 0.000 0.251 247 G HA3 0.147 4.109 3.960 0.003 0.000 0.251 247 G C 0.566 175.396 174.900 -0.118 0.000 1.271 247 G CA -0.288 44.761 45.100 -0.084 0.000 0.859 247 G HN -0.020 nan 8.290 nan 0.000 0.540 248 K N 0.716 121.011 120.400 -0.174 0.000 2.262 248 K HA 0.207 4.529 4.320 0.003 0.000 0.200 248 K C 0.308 176.830 176.600 -0.130 0.000 1.058 248 K CA 0.258 56.476 56.287 -0.114 0.000 0.974 248 K CB 0.683 33.135 32.500 -0.081 0.000 0.910 248 K HN 0.337 nan 8.250 nan 0.000 0.484 249 V N 0.965 120.772 119.914 -0.178 0.000 3.048 249 V HA 0.377 4.499 4.120 0.003 0.000 0.303 249 V C -1.878 174.111 176.094 -0.175 0.000 1.214 249 V CA -0.816 61.398 62.300 -0.145 0.000 0.984 249 V CB 2.430 34.192 31.823 -0.101 0.000 1.054 249 V HN -0.144 nan 8.190 nan 0.000 0.430 250 V N 4.578 124.417 119.914 -0.125 0.000 2.588 250 V HA 0.789 4.911 4.120 0.003 0.000 0.304 250 V C -0.381 175.669 176.094 -0.072 0.000 1.042 250 V CA -0.348 61.892 62.300 -0.100 0.000 0.877 250 V CB 2.180 33.957 31.823 -0.076 0.000 0.996 250 V HN 0.944 nan 8.190 nan 0.000 0.425 251 S N 2.290 117.969 115.700 -0.035 0.000 2.571 251 S HA 0.813 5.285 4.470 0.003 0.000 0.284 251 S C -0.011 174.570 174.600 -0.032 0.000 1.128 251 S CA -0.638 57.520 58.200 -0.070 0.000 0.970 251 S CB 2.009 65.247 63.200 0.064 0.000 1.039 251 S HN 1.138 nan 8.310 nan 0.000 0.485 252 G N 1.460 110.105 108.800 -0.259 0.000 2.513 252 G HA2 0.710 4.671 3.960 0.003 0.000 0.317 252 G HA3 0.710 4.671 3.960 0.003 0.000 0.317 252 G C -1.754 172.926 174.900 -0.367 0.000 1.277 252 G CA -0.451 44.555 45.100 -0.157 0.000 0.955 252 G HN 0.516 nan 8.290 nan 0.000 0.484 253 Y N -0.014 120.301 120.300 0.026 0.000 2.581 253 Y HA 0.617 5.169 4.550 0.003 0.000 0.345 253 Y C 0.286 176.115 175.900 -0.118 0.000 1.036 253 Y CA -1.072 57.038 58.100 0.018 0.000 1.042 253 Y CB 2.499 41.108 38.460 0.248 0.000 1.289 253 Y HN 0.515 nan 8.280 nan 0.000 0.471 254 R N 1.604 122.111 120.500 0.011 0.000 2.387 254 R HA 0.725 5.066 4.340 0.003 0.000 0.314 254 R C -2.073 174.081 176.300 -0.244 0.000 0.958 254 R CA -0.593 55.413 56.100 -0.157 0.000 0.846 254 R CB 1.156 31.348 30.300 -0.179 0.000 1.147 254 R HN 0.568 nan 8.270 nan 0.000 0.447 255 V N 5.583 125.256 119.914 -0.401 0.000 2.347 255 V HA 0.455 4.577 4.120 0.003 0.000 0.280 255 V C -0.043 175.841 176.094 -0.349 0.000 1.021 255 V CA -0.673 61.296 62.300 -0.552 0.000 0.847 255 V CB 1.164 32.453 31.823 -0.890 0.000 0.990 255 V HN 0.703 nan 8.190 nan 0.000 0.444 256 R N 4.370 124.709 120.500 -0.268 0.000 2.483 256 R HA 0.393 4.735 4.340 0.003 0.000 0.303 256 R C 0.323 176.536 176.300 -0.145 0.000 0.987 256 R CA -0.379 55.614 56.100 -0.179 0.000 0.881 256 R CB 0.562 30.779 30.300 -0.140 0.000 1.177 256 R HN 0.876 nan 8.270 nan 0.000 0.451 257 N N 3.039 121.665 118.700 -0.125 0.000 2.725 257 N HA -0.221 4.521 4.740 0.003 0.000 0.249 257 N C 0.235 175.686 175.510 -0.098 0.000 1.103 257 N CA 0.976 53.970 53.050 -0.092 0.000 0.707 257 N CB -0.546 37.904 38.487 -0.063 0.000 1.043 257 N HN 1.092 nan 8.380 nan 0.000 0.553 258 G N 0.300 109.007 108.800 -0.155 0.000 2.143 258 G HA2 -0.348 3.614 3.960 0.003 0.000 0.248 258 G HA3 -0.348 3.614 3.960 0.003 0.000 0.248 258 G C -0.275 174.552 174.900 -0.122 0.000 0.991 258 G CA 0.654 45.663 45.100 -0.150 0.000 0.689 258 G HN 0.629 nan 8.290 nan 0.000 0.522 259 Q N -0.307 119.395 119.800 -0.164 0.000 2.347 259 Q HA 0.497 4.839 4.340 0.003 0.000 0.262 259 Q C -0.610 175.318 176.000 -0.120 0.000 0.980 259 Q CA -1.188 54.577 55.803 -0.064 0.000 0.867 259 Q CB 0.587 29.299 28.738 -0.043 0.000 1.242 259 Q HN 0.294 nan 8.270 nan 0.000 0.453 260 W N 3.259 124.497 121.300 -0.104 0.000 2.437 260 W HA 0.255 4.917 4.660 0.003 0.000 0.312 260 W C -0.179 176.365 176.519 0.041 0.000 1.242 260 W CA -0.201 57.089 57.345 -0.092 0.000 1.340 260 W CB 1.233 30.523 29.460 -0.283 0.000 1.327 260 W HN 0.374 nan 8.180 nan 0.000 0.476 261 T N 5.261 119.954 114.554 0.232 0.000 2.756 261 T HA 0.276 4.628 4.350 0.003 0.000 0.290 261 T C -0.515 174.283 174.700 0.163 0.000 0.985 261 T CA -0.701 61.485 62.100 0.143 0.000 0.955 261 T CB 0.605 69.466 68.868 -0.012 0.000 0.930 261 T HN 0.188 nan 8.240 nan 0.000 0.451 262 L N 4.877 126.155 121.223 0.092 0.000 2.462 262 L HA 0.319 4.661 4.340 0.003 0.000 0.272 262 L C 0.622 177.352 176.870 -0.233 0.000 1.166 262 L CA 0.602 55.303 54.840 -0.231 0.000 0.880 262 L CB 0.024 41.966 42.059 -0.196 0.000 1.142 262 L HN 0.717 nan 8.230 nan 0.000 0.473 263 I N 3.229 123.588 120.570 -0.352 0.000 2.899 263 I HA 0.330 4.502 4.170 0.003 0.000 0.257 263 I C 0.977 176.826 176.117 -0.447 0.000 1.115 263 I CA 0.525 61.668 61.300 -0.262 0.000 1.451 263 I CB 0.055 37.937 38.000 -0.198 0.000 1.251 263 I HN 0.732 nan 8.210 nan 0.000 0.456 264 G N 0.978 109.352 108.800 -0.710 0.000 2.766 264 G HA2 0.609 4.571 3.960 0.003 0.000 0.297 264 G HA3 0.609 4.571 3.960 0.003 0.000 0.297 264 G C -1.436 172.978 174.900 -0.810 0.000 1.431 264 G CA -0.462 43.836 45.100 -1.337 0.000 1.042 264 G HN 0.018 nan 8.290 nan 0.000 0.542 265 R N 1.302 121.451 120.500 -0.585 0.000 2.500 265 R HA 0.601 4.943 4.340 0.003 0.000 0.299 265 R C -1.404 174.814 176.300 -0.137 0.000 1.038 265 R CA -0.628 55.302 56.100 -0.283 0.000 0.903 265 R CB 1.840 32.008 30.300 -0.221 0.000 1.177 265 R HN 0.533 nan 8.270 nan 0.000 0.455 266 Q N 2.340 122.095 119.800 -0.074 0.000 2.416 266 Q HA 0.309 4.651 4.340 0.003 0.000 0.281 266 Q C -1.591 174.364 176.000 -0.075 0.000 1.067 266 Q CA -0.848 54.919 55.803 -0.060 0.000 0.809 266 Q CB 1.886 30.623 28.738 -0.002 0.000 1.418 266 Q HN 0.578 nan 8.270 nan 0.000 0.411 267 N N 3.386 122.032 118.700 -0.090 0.000 2.411 267 N HA 0.237 4.979 4.740 0.003 0.000 0.259 267 N C -1.917 173.550 175.510 -0.071 0.000 1.103 267 N CA -1.649 51.353 53.050 -0.081 0.000 0.954 267 N CB 1.123 39.567 38.487 -0.072 0.000 1.085 267 N HN 0.416 nan 8.380 nan 0.000 0.485 268 P HA -0.102 nan 4.420 nan 0.000 0.226 268 P C 0.259 177.529 177.300 -0.051 0.000 1.153 268 P CA 0.939 64.007 63.100 -0.053 0.000 0.777 268 P CB 0.437 32.087 31.700 -0.084 0.000 0.794 269 Q N -0.894 118.866 119.800 -0.066 0.000 2.451 269 Q HA 0.080 4.422 4.340 0.003 0.000 0.206 269 Q C 0.673 176.657 176.000 -0.028 0.000 0.947 269 Q CA 0.252 56.010 55.803 -0.074 0.000 0.937 269 Q CB -0.340 28.346 28.738 -0.087 0.000 1.025 269 Q HN 0.287 nan 8.270 nan 0.000 0.511 270 L N 1.656 122.868 121.223 -0.017 0.000 2.399 270 L HA 0.306 4.648 4.340 0.003 0.000 0.266 270 L C -2.039 174.858 176.870 0.046 0.000 1.114 270 L CA -2.357 52.488 54.840 0.008 0.000 0.804 270 L CB -0.077 41.968 42.059 -0.024 0.000 1.146 270 L HN -0.150 nan 8.230 nan 0.000 0.451 271 P HA -0.102 nan 4.420 nan 0.000 0.252 271 P C -0.820 176.507 177.300 0.045 0.000 1.147 271 P CA 0.488 63.605 63.100 0.027 0.000 0.779 271 P CB -0.078 31.578 31.700 -0.073 0.000 0.733 272 Q N 2.031 121.820 119.800 -0.019 0.000 3.223 272 Q HA 0.320 4.661 4.340 0.003 0.000 0.299 272 Q C 0.633 176.487 176.000 -0.244 0.000 1.385 272 Q CA -0.366 55.402 55.803 -0.059 0.000 0.942 272 Q CB 0.037 28.741 28.738 -0.055 0.000 1.748 272 Q HN 0.469 nan 8.270 nan 0.000 0.523 273 A N 0.460 123.087 122.820 -0.321 0.000 2.274 273 A HA 0.552 4.874 4.320 0.003 0.000 0.297 273 A C -0.705 176.466 177.584 -0.689 0.000 1.191 273 A CA -0.548 51.140 52.037 -0.582 0.000 0.889 273 A CB 0.519 19.067 19.000 -0.754 0.000 1.294 273 A HN 0.440 nan 8.150 nan 0.000 0.506 274 F N 0.625 120.242 119.950 -0.554 0.000 2.413 274 F HA 0.393 4.922 4.527 0.003 0.000 0.359 274 F C -0.606 174.866 175.800 -0.546 0.000 1.122 274 F CA 0.680 58.422 58.000 -0.429 0.000 1.160 274 F CB 0.255 39.089 39.000 -0.277 0.000 1.146 274 F HN 0.331 nan 8.300 nan 0.000 0.514 275 Y N 4.929 125.019 120.300 -0.350 0.000 2.334 275 Y HA 0.370 4.922 4.550 0.003 0.000 0.328 275 Y C -2.008 173.752 175.900 -0.233 0.000 1.130 275 Y CA -2.748 55.114 58.100 -0.396 0.000 1.163 275 Y CB 0.719 38.755 38.460 -0.707 0.000 1.207 275 Y HN 0.373 nan 8.280 nan 0.000 0.471 276 P HA 0.116 nan 4.420 nan 0.000 0.279 276 P C -0.740 176.752 177.300 0.319 0.000 1.239 276 P CA -0.244 62.993 63.100 0.228 0.000 0.789 276 P CB 1.382 33.202 31.700 0.200 0.000 0.933 277 V N 3.805 123.928 119.914 0.348 0.000 2.614 277 V HA -0.029 4.093 4.120 0.003 0.000 0.291 277 V C 1.698 177.932 176.094 0.234 0.000 1.049 277 V CA 0.240 62.727 62.300 0.313 0.000 1.038 277 V CB 0.032 32.016 31.823 0.268 0.000 0.980 277 V HN 0.543 nan 8.190 nan 0.000 0.481 278 E N 2.483 122.798 120.200 0.193 0.000 1.996 278 E HA -0.137 4.214 4.350 0.003 0.000 0.197 278 E C 0.846 177.545 176.600 0.164 0.000 1.002 278 E CA 1.295 57.789 56.400 0.157 0.000 0.840 278 E CB -0.224 29.555 29.700 0.132 0.000 0.786 278 E HN 0.821 nan 8.360 nan 0.000 0.469 279 H N 2.035 121.155 119.070 0.084 0.000 2.742 279 H HA 0.182 4.740 4.556 0.003 0.000 0.302 279 H C -2.281 173.108 175.328 0.101 0.000 1.069 279 H CA -2.487 53.610 56.048 0.081 0.000 1.446 279 H CB 0.640 30.436 29.762 0.057 0.000 1.462 279 H HN -0.067 nan 8.280 nan 0.000 0.499 280 P HA -0.043 nan 4.420 nan 0.000 0.266 280 P C -0.976 176.518 177.300 0.323 0.000 1.215 280 P CA 0.002 63.268 63.100 0.276 0.000 0.763 280 P CB 0.657 32.498 31.700 0.234 0.000 0.806 281 V N 3.739 123.768 119.914 0.193 0.000 2.394 281 V HA 0.239 4.361 4.120 0.003 0.000 0.282 281 V C 0.308 176.342 176.094 -0.099 0.000 1.031 281 V CA -0.651 61.682 62.300 0.054 0.000 0.881 281 V CB 1.230 33.042 31.823 -0.019 0.000 0.982 281 V HN 0.559 nan 8.190 nan 0.000 0.451 282 D N 3.758 124.028 120.400 -0.216 0.000 2.225 282 D HA 0.510 5.152 4.640 0.003 0.000 0.248 282 D C -0.675 175.371 176.300 -0.423 0.000 1.096 282 D CA -0.490 53.178 54.000 -0.554 0.000 0.863 282 D CB 1.851 42.287 40.800 -0.608 0.000 1.156 282 D HN 0.254 nan 8.370 nan 0.000 0.450 283 V N 2.579 122.168 119.914 -0.541 0.000 2.448 283 V HA 0.516 4.638 4.120 0.003 0.000 0.295 283 V C 0.026 175.731 176.094 -0.648 0.000 1.025 283 V CA -0.494 61.443 62.300 -0.606 0.000 0.859 283 V CB 1.520 32.859 31.823 -0.806 0.000 0.988 283 V HN 0.823 nan 8.190 nan 0.000 0.431 284 T N 3.499 117.837 114.554 -0.360 0.000 2.916 284 T HA 0.472 4.823 4.350 0.003 0.000 0.292 284 T C -0.422 174.366 174.700 0.146 0.000 1.055 284 T CA -0.524 61.528 62.100 -0.079 0.000 1.009 284 T CB 1.464 70.307 68.868 -0.042 0.000 1.118 284 T HN 0.372 nan 8.240 nan 0.000 0.497 285 F N 2.575 122.595 119.950 0.117 0.000 2.433 285 F HA 0.286 4.815 4.527 0.003 0.000 0.398 285 F C 1.381 177.177 175.800 -0.007 0.000 1.002 285 F CA 1.779 59.810 58.000 0.052 0.000 1.053 285 F CB -0.746 38.203 39.000 -0.086 0.000 0.928 285 F HN 0.891 nan 8.300 nan 0.000 0.529 286 G N 3.303 112.138 108.800 0.059 0.000 2.617 286 G HA2 -0.203 3.759 3.960 0.003 0.000 0.197 286 G HA3 -0.203 3.759 3.960 0.003 0.000 0.197 286 G C -0.063 174.811 174.900 -0.043 0.000 1.017 286 G CA -0.224 44.905 45.100 0.049 0.000 0.713 286 G HN 0.522 nan 8.290 nan 0.000 0.481 287 D N 0.816 121.180 120.400 -0.060 0.000 2.378 287 D HA 0.466 5.108 4.640 0.003 0.000 0.238 287 D C 0.276 176.493 176.300 -0.139 0.000 1.180 287 D CA 0.461 54.383 54.000 -0.130 0.000 0.895 287 D CB 1.137 41.827 40.800 -0.184 0.000 1.192 287 D HN 0.249 nan 8.370 nan 0.000 0.438 288 I N 1.250 121.699 120.570 -0.201 0.000 2.362 288 I HA 0.175 4.347 4.170 0.003 0.000 0.289 288 I C -0.122 175.852 176.117 -0.239 0.000 0.994 288 I CA -0.419 60.760 61.300 -0.201 0.000 1.158 288 I CB 1.195 39.050 38.000 -0.240 0.000 1.315 288 I HN 0.045 nan 8.210 nan 0.000 0.451 289 L N 6.312 127.432 121.223 -0.172 0.000 2.281 289 L HA 0.694 5.036 4.340 0.003 0.000 0.285 289 L C 0.256 177.087 176.870 -0.066 0.000 1.074 289 L CA -0.144 54.598 54.840 -0.164 0.000 0.817 289 L CB 0.780 42.692 42.059 -0.245 0.000 1.168 289 L HN 0.740 nan 8.230 nan 0.000 0.434 290 A N 3.479 126.271 122.820 -0.046 0.000 2.365 290 A HA 0.951 5.273 4.320 0.003 0.000 0.318 290 A C -0.803 176.960 177.584 0.298 0.000 1.091 290 A CA -0.406 51.684 52.037 0.088 0.000 0.763 290 A CB 1.744 20.608 19.000 -0.227 0.000 1.248 290 A HN 0.732 nan 8.150 nan 0.000 0.442 291 A N 1.550 124.623 122.820 0.423 0.000 2.515 291 A HA 0.866 5.188 4.320 0.003 0.000 0.298 291 A C -0.536 177.273 177.584 0.375 0.000 1.059 291 A CA -0.623 51.625 52.037 0.353 0.000 0.698 291 A CB 1.375 20.503 19.000 0.212 0.000 1.289 291 A HN 1.101 nan 8.150 nan 0.000 0.404 292 R N 1.502 122.161 120.500 0.266 0.000 2.533 292 R HA 0.579 4.921 4.340 0.003 0.000 0.288 292 R C -1.725 174.580 176.300 0.007 0.000 1.039 292 R CA -0.313 55.867 56.100 0.134 0.000 0.909 292 R CB 1.252 31.651 30.300 0.166 0.000 1.195 292 R HN 0.779 nan 8.270 nan 0.000 0.438 293 c N 3.805 122.356 118.600 -0.080 0.000 2.350 293 c HA 0.510 5.082 4.570 0.003 0.000 0.348 293 c C 0.022 173.869 174.090 -0.406 0.000 1.260 293 c CA -0.668 55.467 56.329 -0.323 0.000 1.966 293 c CB 1.102 43.324 42.510 -0.480 0.000 2.380 293 c HN 0.509 nan 8.230 nan 0.000 0.535 294 V N 4.251 123.890 119.914 -0.458 0.000 2.347 294 V HA 0.444 4.565 4.120 0.003 0.000 0.280 294 V C -0.340 175.497 176.094 -0.429 0.000 1.021 294 V CA -0.012 62.106 62.300 -0.305 0.000 0.847 294 V CB 0.236 31.965 31.823 -0.156 0.000 0.990 294 V HN 0.686 nan 8.190 nan 0.000 0.444 295 F N 1.915 121.844 119.950 -0.034 0.000 2.518 295 F HA 0.777 5.306 4.527 0.003 0.000 0.338 295 F C 0.706 176.492 175.800 -0.024 0.000 1.065 295 F CA -0.574 57.406 58.000 -0.033 0.000 1.012 295 F CB 2.029 41.005 39.000 -0.040 0.000 1.297 295 F HN 0.288 nan 8.300 nan 0.000 0.489 296 T N -0.406 114.274 114.554 0.209 0.000 2.933 296 T HA 0.411 4.763 4.350 0.003 0.000 0.305 296 T C 0.475 175.228 174.700 0.087 0.000 1.092 296 T CA -0.612 61.553 62.100 0.108 0.000 1.008 296 T CB 1.705 70.612 68.868 0.065 0.000 1.102 296 T HN 0.811 nan 8.240 nan 0.000 0.469 297 G N 0.972 109.802 108.800 0.050 0.000 3.042 297 G HA2 0.145 4.106 3.960 0.003 0.000 0.212 297 G HA3 0.145 4.106 3.960 0.003 0.000 0.212 297 G C 0.221 175.134 174.900 0.021 0.000 1.166 297 G CA -0.183 44.932 45.100 0.025 0.000 0.767 297 G HN 0.668 nan 8.290 nan 0.000 0.546 298 E N 0.087 120.304 120.200 0.028 0.000 2.376 298 E HA 0.403 4.755 4.350 0.003 0.000 0.266 298 E C 1.090 177.704 176.600 0.022 0.000 1.009 298 E CA 0.620 57.033 56.400 0.022 0.000 0.902 298 E CB 0.624 30.337 29.700 0.023 0.000 0.972 298 E HN 0.222 nan 8.360 nan 0.000 0.439 299 G N 3.218 112.026 108.800 0.014 0.000 2.142 299 G HA2 -0.216 3.746 3.960 0.003 0.000 0.225 299 G HA3 -0.216 3.746 3.960 0.003 0.000 0.225 299 G C -0.227 174.676 174.900 0.004 0.000 1.015 299 G CA -0.490 44.616 45.100 0.010 0.000 0.716 299 G HN 0.308 nan 8.290 nan 0.000 0.508 300 R N -0.718 119.784 120.500 0.002 0.000 2.628 300 R HA 0.628 4.970 4.340 0.003 0.000 0.288 300 R C 0.859 177.156 176.300 -0.006 0.000 0.980 300 R CA -0.033 56.064 56.100 -0.005 0.000 0.891 300 R CB 1.221 31.516 30.300 -0.008 0.000 1.188 300 R HN 0.117 nan 8.270 nan 0.000 0.450 301 T N 0.084 114.633 114.554 -0.008 0.000 3.035 301 T HA 0.118 4.470 4.350 0.003 0.000 0.259 301 T C 0.202 174.898 174.700 -0.006 0.000 1.078 301 T CA 0.729 62.825 62.100 -0.007 0.000 1.132 301 T CB 0.396 69.259 68.868 -0.007 0.000 0.900 301 T HN 0.418 nan 8.240 nan 0.000 0.480 302 E N -0.012 120.183 120.200 -0.009 0.000 2.378 302 E HA 0.685 5.037 4.350 0.003 0.000 0.265 302 E C -0.952 175.643 176.600 -0.010 0.000 0.932 302 E CA -1.023 55.373 56.400 -0.006 0.000 0.795 302 E CB 1.815 31.514 29.700 -0.003 0.000 1.296 302 E HN 0.208 nan 8.360 nan 0.000 0.438 303 A N 0.879 123.698 122.820 -0.002 0.000 2.462 303 A HA 0.333 4.655 4.320 0.003 0.000 0.243 303 A C -0.272 177.304 177.584 -0.014 0.000 1.076 303 A CA 0.120 52.155 52.037 -0.004 0.000 0.773 303 A CB 0.144 19.152 19.000 0.012 0.000 1.010 303 A HN 0.442 nan 8.150 nan 0.000 0.493 304 T N 2.473 116.993 114.554 -0.056 0.000 2.797 304 T HA 0.600 4.952 4.350 0.003 0.000 0.279 304 T C -0.187 174.431 174.700 -0.136 0.000 0.991 304 T CA -0.246 61.772 62.100 -0.136 0.000 0.979 304 T CB 0.863 69.637 68.868 -0.156 0.000 0.943 304 T HN 0.926 nan 8.240 nan 0.000 0.444 305 H N 0.856 119.855 119.070 -0.119 0.000 2.960 305 H HA 0.709 5.267 4.556 0.003 0.000 0.302 305 H C -0.513 174.726 175.328 -0.149 0.000 1.515 305 H CA -1.451 54.516 56.048 -0.136 0.000 1.431 305 H CB 0.511 30.221 29.762 -0.087 0.000 1.890 305 H HN 0.291 nan 8.280 nan 0.000 0.762 306 I N 1.250 121.870 120.570 0.083 0.000 2.416 306 I HA 0.510 4.681 4.170 0.003 0.000 0.288 306 I C 0.864 177.077 176.117 0.160 0.000 1.051 306 I CA 0.676 61.985 61.300 0.016 0.000 1.375 306 I CB 0.097 38.097 38.000 0.001 0.000 1.407 306 I HN 0.953 nan 8.210 nan 0.000 0.516 307 G N 3.483 112.307 108.800 0.039 0.000 2.441 307 G HA2 0.415 4.377 3.960 0.003 0.000 0.294 307 G HA3 0.415 4.377 3.960 0.003 0.000 0.294 307 G C 0.357 175.313 174.900 0.093 0.000 1.393 307 G CA -0.111 45.042 45.100 0.090 0.000 0.796 307 G HN 0.621 nan 8.290 nan 0.000 0.494 308 G N -0.834 108.020 108.800 0.090 0.000 2.408 308 G HA2 0.292 4.254 3.960 0.003 0.000 0.215 308 G HA3 0.292 4.254 3.960 0.003 0.000 0.215 308 G C 1.256 176.202 174.900 0.078 0.000 1.156 308 G CA 2.002 47.157 45.100 0.091 0.000 0.793 308 G HN 1.456 nan 8.290 nan 0.000 0.535 309 T N -0.981 113.597 114.554 0.040 0.000 2.802 309 T HA 0.289 4.641 4.350 0.003 0.000 0.305 309 T C 1.945 176.622 174.700 -0.039 0.000 1.053 309 T CA 0.704 62.798 62.100 -0.011 0.000 1.058 309 T CB 1.421 70.279 68.868 -0.017 0.000 0.988 309 T HN 0.313 nan 8.240 nan 0.000 0.539 310 S N 0.792 116.430 115.700 -0.104 0.000 2.382 310 S HA -0.154 4.318 4.470 0.003 0.000 0.228 310 S C 2.083 176.655 174.600 -0.046 0.000 1.027 310 S CA 1.203 59.311 58.200 -0.154 0.000 0.991 310 S CB -1.263 61.867 63.200 -0.116 0.000 0.823 310 S HN 1.024 nan 8.310 nan 0.000 0.469 311 S N 0.865 116.541 115.700 -0.040 0.000 2.561 311 S HA 0.115 4.587 4.470 0.003 0.000 0.225 311 S C 0.201 174.762 174.600 -0.064 0.000 0.977 311 S CA -0.119 58.057 58.200 -0.040 0.000 0.926 311 S CB -0.423 62.747 63.200 -0.051 0.000 0.769 311 S HN 0.480 nan 8.310 nan 0.000 0.533 312 D N 1.382 121.755 120.400 -0.044 0.000 2.432 312 D HA 0.503 5.145 4.640 0.003 0.000 0.258 312 D C 0.166 176.476 176.300 0.016 0.000 1.146 312 D CA -0.241 53.677 54.000 -0.136 0.000 1.015 312 D CB 0.642 41.346 40.800 -0.159 0.000 1.107 312 D HN 0.086 nan 8.370 nan 0.000 0.529 313 E N -0.075 120.005 120.200 -0.201 0.000 2.299 313 E HA 0.597 4.949 4.350 0.003 0.000 0.260 313 E C -0.591 175.716 176.600 -0.488 0.000 0.944 313 E CA -0.708 55.472 56.400 -0.365 0.000 0.815 313 E CB 2.220 31.627 29.700 -0.490 0.000 1.252 313 E HN 0.316 nan 8.360 nan 0.000 0.418 314 M N 0.365 119.622 119.600 -0.571 0.000 2.520 314 M HA 0.308 4.789 4.480 0.003 0.000 0.283 314 M C -1.379 174.903 176.300 -0.030 0.000 1.237 314 M CA -0.646 54.465 55.300 -0.315 0.000 0.885 314 M CB 2.565 34.946 32.600 -0.366 0.000 1.727 314 M HN 0.534 nan 8.290 nan 0.000 0.468 315 c N 3.086 121.736 118.600 0.083 0.000 2.653 315 c HA 0.569 5.141 4.570 0.003 0.000 0.291 315 c C -1.314 172.818 174.090 0.070 0.000 1.064 315 c CA -0.452 55.975 56.329 0.165 0.000 1.469 315 c CB -0.883 41.806 42.510 0.299 0.000 1.861 315 c HN 0.922 nan 8.230 nan 0.000 0.434 316 N N 3.501 122.237 118.700 0.059 0.000 2.342 316 N HA 0.661 5.403 4.740 0.003 0.000 0.293 316 N C -1.345 174.164 175.510 -0.001 0.000 1.026 316 N CA -0.598 52.448 53.050 -0.007 0.000 0.857 316 N CB 1.990 40.507 38.487 0.051 0.000 1.256 316 N HN 0.537 nan 8.380 nan 0.000 0.484 317 L N 3.331 124.511 121.223 -0.071 0.000 2.372 317 L HA 0.424 4.766 4.340 0.003 0.000 0.273 317 L C -1.729 175.153 176.870 0.020 0.000 0.989 317 L CA -0.617 54.250 54.840 0.045 0.000 0.841 317 L CB 0.394 42.511 42.059 0.096 0.000 1.225 317 L HN 0.463 nan 8.230 nan 0.000 0.414 318 Y N 5.960 126.381 120.300 0.201 0.000 2.425 318 Y HA 0.473 5.025 4.550 0.003 0.000 0.347 318 Y C 0.125 176.260 175.900 0.393 0.000 0.976 318 Y CA -0.307 57.969 58.100 0.293 0.000 1.190 318 Y CB 0.785 39.396 38.460 0.251 0.000 1.136 318 Y HN 0.415 nan 8.280 nan 0.000 0.517 319 I N 5.158 126.036 120.570 0.513 0.000 2.337 319 I HA 0.229 4.401 4.170 0.003 0.000 0.285 319 I C -0.178 176.184 176.117 0.408 0.000 1.041 319 I CA -0.302 61.257 61.300 0.431 0.000 1.199 319 I CB 0.668 38.867 38.000 0.331 0.000 1.370 319 I HN 0.563 nan 8.210 nan 0.000 0.470 320 M N 8.072 127.803 119.600 0.218 0.000 2.143 320 M HA 0.273 4.755 4.480 0.003 0.000 0.348 320 M C -0.955 175.132 176.300 -0.354 0.000 1.375 320 M CA -0.114 55.090 55.300 -0.160 0.000 1.124 320 M CB 0.338 32.615 32.600 -0.537 0.000 1.669 320 M HN 0.532 nan 8.290 nan 0.000 0.469 321 Y N 3.970 124.245 120.300 -0.042 0.000 2.753 321 Y HA 0.825 5.377 4.550 0.003 0.000 0.324 321 Y C -1.525 174.678 175.900 0.505 0.000 1.147 321 Y CA -1.436 56.749 58.100 0.142 0.000 1.173 321 Y CB 0.672 39.204 38.460 0.120 0.000 1.361 321 Y HN 0.602 nan 8.280 nan 0.000 0.545 322 Y N -0.547 120.175 120.300 0.702 0.000 2.581 322 Y HA 0.861 5.413 4.550 0.003 0.000 0.345 322 Y C -1.476 174.723 175.900 0.499 0.000 1.036 322 Y CA -2.481 55.895 58.100 0.460 0.000 1.042 322 Y CB 1.818 40.407 38.460 0.215 0.000 1.289 322 Y HN 0.738 nan 8.280 nan 0.000 0.471 323 M N 1.810 121.770 119.600 0.600 0.000 2.593 323 M HA 0.314 4.796 4.480 0.003 0.000 0.290 323 M C -1.116 175.404 176.300 0.367 0.000 1.244 323 M CA -1.088 54.491 55.300 0.465 0.000 0.857 323 M CB 2.415 35.275 32.600 0.433 0.000 1.738 323 M HN 0.625 nan 8.290 nan 0.000 0.461 324 E N 1.125 121.509 120.200 0.306 0.000 2.493 324 E HA 0.048 4.400 4.350 0.003 0.000 0.255 324 E C 0.720 177.344 176.600 0.040 0.000 0.999 324 E CA 0.148 56.631 56.400 0.139 0.000 0.934 324 E CB 0.761 30.526 29.700 0.109 0.000 0.940 324 E HN 0.811 nan 8.360 nan 0.000 0.473 325 A N 5.512 128.328 122.820 -0.008 0.000 1.915 325 A HA -0.333 3.989 4.320 0.003 0.000 0.220 325 A C 1.906 179.452 177.584 -0.063 0.000 1.198 325 A CA 2.570 54.602 52.037 -0.010 0.000 0.647 325 A CB -0.477 18.497 19.000 -0.045 0.000 0.825 325 A HN 0.694 nan 8.150 nan 0.000 0.456 326 K N -2.496 117.766 120.400 -0.231 0.000 2.365 326 K HA -0.075 4.247 4.320 0.003 0.000 0.199 326 K C 1.051 177.451 176.600 -0.333 0.000 1.045 326 K CA 1.427 57.522 56.287 -0.319 0.000 0.962 326 K CB -0.281 31.950 32.500 -0.448 0.000 0.759 326 K HN 0.510 nan 8.250 nan 0.000 0.469 327 Y N 1.058 121.269 120.300 -0.148 0.000 2.449 327 Y HA 0.397 4.949 4.550 0.003 0.000 0.254 327 Y C 0.930 176.836 175.900 0.011 0.000 1.140 327 Y CA -1.072 56.875 58.100 -0.255 0.000 1.272 327 Y CB -0.009 38.098 38.460 -0.588 0.000 1.114 327 Y HN 0.080 nan 8.280 nan 0.000 0.525 328 A N 1.999 124.930 122.820 0.185 0.000 2.425 328 A HA 0.541 4.863 4.320 0.003 0.000 0.249 328 A C -0.128 177.580 177.584 0.206 0.000 1.084 328 A CA -0.314 51.867 52.037 0.240 0.000 0.781 328 A CB -0.281 18.854 19.000 0.226 0.000 1.019 328 A HN 0.439 nan 8.150 nan 0.000 0.490 329 L N 0.034 121.402 121.223 0.241 0.000 2.370 329 L HA 0.690 5.031 4.340 0.003 0.000 0.266 329 L C 0.327 177.328 176.870 0.218 0.000 1.002 329 L CA -0.695 54.226 54.840 0.135 0.000 0.818 329 L CB 2.058 44.145 42.059 0.047 0.000 1.325 329 L HN 0.429 nan 8.230 nan 0.000 0.418 330 S N 1.255 116.982 115.700 0.045 0.000 2.458 330 S HA 0.301 4.773 4.470 0.003 0.000 0.223 330 S C -0.229 174.613 174.600 0.404 0.000 1.019 330 S CA 0.502 58.843 58.200 0.234 0.000 0.937 330 S CB -0.342 63.053 63.200 0.326 0.000 0.788 330 S HN 0.615 nan 8.310 nan 0.000 0.511 331 F N -0.389 119.756 119.950 0.324 0.000 2.615 331 F HA 0.767 5.295 4.527 0.003 0.000 0.312 331 F C -0.982 174.940 175.800 0.204 0.000 1.119 331 F CA -1.319 56.853 58.000 0.286 0.000 0.979 331 F CB 0.920 40.046 39.000 0.209 0.000 1.266 331 F HN -0.239 nan 8.300 nan 0.000 0.444 332 M N 2.191 121.973 119.600 0.303 0.000 2.550 332 M HA 0.703 5.185 4.480 0.003 0.000 0.292 332 M C -1.293 174.825 176.300 -0.302 0.000 1.221 332 M CA -0.516 54.763 55.300 -0.035 0.000 0.873 332 M CB 3.240 35.776 32.600 -0.106 0.000 1.727 332 M HN 0.781 nan 8.290 nan 0.000 0.459 333 T N 0.557 114.905 114.554 -0.342 0.000 2.912 333 T HA 0.487 4.839 4.350 0.003 0.000 0.299 333 T C -1.818 172.740 174.700 -0.236 0.000 1.052 333 T CA -0.615 61.325 62.100 -0.267 0.000 0.996 333 T CB 1.845 70.679 68.868 -0.056 0.000 1.070 333 T HN 0.822 nan 8.240 nan 0.000 0.465 334 c N 3.239 121.762 118.600 -0.129 0.000 2.397 334 c HA 0.716 5.287 4.570 0.003 0.000 0.325 334 c C 1.405 175.524 174.090 0.047 0.000 1.201 334 c CA -0.108 56.236 56.329 0.026 0.000 1.377 334 c CB -0.129 42.498 42.510 0.195 0.000 2.038 334 c HN 1.123 nan 8.230 nan 0.000 0.457 335 T N 1.268 115.846 114.554 0.040 0.000 3.003 335 T HA 0.280 4.632 4.350 0.003 0.000 0.261 335 T C 0.512 175.239 174.700 0.044 0.000 1.003 335 T CA -0.020 62.103 62.100 0.037 0.000 0.917 335 T CB -0.017 68.863 68.868 0.021 0.000 1.084 335 T HN 0.700 nan 8.240 nan 0.000 0.522 336 K N 1.746 122.178 120.400 0.054 0.000 2.140 336 K HA 0.438 4.760 4.320 0.003 0.000 0.237 336 K C -0.242 176.405 176.600 0.078 0.000 1.045 336 K CA -0.542 55.778 56.287 0.054 0.000 0.896 336 K CB 0.246 32.776 32.500 0.050 0.000 1.122 336 K HN 0.039 nan 8.250 nan 0.000 0.503 337 N N 0.772 119.518 118.700 0.076 0.000 2.711 337 N HA 0.032 4.774 4.740 0.003 0.000 0.263 337 N C 0.036 175.616 175.510 0.115 0.000 1.667 337 N CA -0.220 52.898 53.050 0.114 0.000 0.785 337 N CB 0.578 39.099 38.487 0.056 0.000 1.231 337 N HN 0.387 nan 8.380 nan 0.000 0.503 338 V N -1.114 118.863 119.914 0.105 0.000 2.809 338 V HA 0.341 4.462 4.120 0.003 0.000 0.256 338 V C 0.952 177.092 176.094 0.076 0.000 1.080 338 V CA 1.376 63.718 62.300 0.070 0.000 1.102 338 V CB -0.552 31.295 31.823 0.040 0.000 0.705 338 V HN 0.457 nan 8.190 nan 0.000 0.475 339 A N 0.702 123.594 122.820 0.120 0.000 3.105 339 A HA 0.736 5.058 4.320 0.003 0.000 0.336 339 A C -1.614 176.125 177.584 0.258 0.000 1.042 339 A CA -1.046 51.059 52.037 0.114 0.000 0.851 339 A CB 0.621 19.631 19.000 0.017 0.000 1.068 339 A HN 0.394 nan 8.150 nan 0.000 0.477 340 P HA -0.057 nan 4.420 nan 0.000 0.222 340 P C 0.317 177.797 177.300 0.299 0.000 1.153 340 P CA 1.180 64.464 63.100 0.307 0.000 0.798 340 P CB 0.198 31.970 31.700 0.121 0.000 0.796 341 D N -0.707 119.801 120.400 0.180 0.000 2.219 341 D HA -0.127 4.515 4.640 0.003 0.000 0.205 341 D C 1.865 178.252 176.300 0.145 0.000 0.970 341 D CA 0.685 54.764 54.000 0.132 0.000 0.851 341 D CB -0.863 39.983 40.800 0.077 0.000 0.943 341 D HN 0.139 nan 8.370 nan 0.000 0.488 342 M N -0.238 119.449 119.600 0.144 0.000 2.229 342 M HA -0.082 4.400 4.480 0.003 0.000 0.264 342 M C 0.698 177.107 176.300 0.181 0.000 1.063 342 M CA 1.180 56.528 55.300 0.080 0.000 1.114 342 M CB -0.075 32.470 32.600 -0.091 0.000 1.387 342 M HN -0.072 nan 8.290 nan 0.000 0.420 343 F N 0.520 120.592 119.950 0.204 0.000 2.773 343 F HA -0.028 4.500 4.527 0.003 0.000 0.299 343 F C 2.069 177.879 175.800 0.018 0.000 1.204 343 F CA 0.473 58.573 58.000 0.166 0.000 1.454 343 F CB -0.398 38.665 39.000 0.104 0.000 1.117 343 F HN 0.130 nan 8.300 nan 0.000 0.590 344 R N -0.422 120.171 120.500 0.155 0.000 2.073 344 R HA -0.047 4.295 4.340 0.003 0.000 0.229 344 R C 1.914 178.184 176.300 -0.051 0.000 1.120 344 R CA 1.716 57.845 56.100 0.049 0.000 0.967 344 R CB -1.272 29.059 30.300 0.053 0.000 0.862 344 R HN 0.283 nan 8.270 nan 0.000 0.436 345 T N -1.312 113.220 114.554 -0.037 0.000 3.312 345 T HA 0.253 4.605 4.350 0.003 0.000 0.251 345 T C 0.816 175.072 174.700 -0.740 0.000 1.012 345 T CA -0.278 61.727 62.100 -0.159 0.000 0.925 345 T CB -0.564 68.359 68.868 0.091 0.000 1.049 345 T HN 0.032 nan 8.240 nan 0.000 0.583 346 I N 2.763 122.757 120.570 -0.959 0.000 2.618 346 I HA 0.250 4.422 4.170 0.003 0.000 0.284 346 I C -2.103 173.410 176.117 -1.007 0.000 1.146 346 I CA -2.539 57.770 61.300 -1.652 0.000 1.425 346 I CB 0.886 38.278 38.000 -1.013 0.000 1.383 346 I HN 0.062 nan 8.210 nan 0.000 0.562 347 P HA -0.038 nan 4.420 nan 0.000 0.261 347 P C 0.144 177.256 177.300 -0.314 0.000 1.183 347 P CA 0.136 62.934 63.100 -0.504 0.000 0.761 347 P CB 0.791 32.281 31.700 -0.350 0.000 0.785 348 A N 4.554 127.247 122.820 -0.213 0.000 2.084 348 A HA -0.241 4.081 4.320 0.003 0.000 0.221 348 A C 1.943 179.471 177.584 -0.093 0.000 1.161 348 A CA 1.764 53.717 52.037 -0.140 0.000 0.653 348 A CB -0.943 17.994 19.000 -0.104 0.000 0.802 348 A HN 0.713 nan 8.150 nan 0.000 0.457 349 E N 0.110 120.268 120.200 -0.070 0.000 2.267 349 E HA -0.083 4.269 4.350 0.003 0.000 0.197 349 E C 1.562 178.157 176.600 -0.008 0.000 0.998 349 E CA 1.053 57.437 56.400 -0.027 0.000 0.830 349 E CB -0.302 29.399 29.700 0.002 0.000 0.751 349 E HN 0.515 nan 8.360 nan 0.000 0.491 350 A N 0.523 123.340 122.820 -0.005 0.000 2.238 350 A HA 0.041 4.363 4.320 0.003 0.000 0.208 350 A C 1.437 179.010 177.584 -0.020 0.000 1.177 350 A CA 0.290 52.346 52.037 0.032 0.000 0.804 350 A CB -0.060 18.999 19.000 0.099 0.000 0.823 350 A HN 0.222 nan 8.150 nan 0.000 0.482 351 N N -0.286 118.388 118.700 -0.045 0.000 2.564 351 N HA 0.143 4.885 4.740 0.003 0.000 0.202 351 N C 0.665 176.148 175.510 -0.046 0.000 1.052 351 N CA 0.383 53.404 53.050 -0.049 0.000 0.872 351 N CB 0.077 38.530 38.487 -0.056 0.000 1.303 351 N HN 0.647 nan 8.380 nan 0.000 0.440 352 I N 1.211 121.756 120.570 -0.043 0.000 2.575 352 I HA 0.357 4.528 4.170 0.003 0.000 0.285 352 I C -2.152 173.941 176.117 -0.040 0.000 1.085 352 I CA -1.596 59.681 61.300 -0.038 0.000 1.403 352 I CB 0.013 37.993 38.000 -0.034 0.000 1.409 352 I HN -0.173 nan 8.210 nan 0.000 0.557 353 P HA 0.000 nan 4.420 nan 0.000 0.216 353 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 353 P CB 0.000 31.678 31.700 -0.037 0.000 0.726