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 3mic_1_A DATA FIRST_RESID 46 DATA SEQUENCE EcLGTIGPVT PLDASDFALD IRMPGVTPKE SDTYFcMSMR LPVDEEAFVI DATA SEQUENCE DFKPRASMDT VHHMLLFGcN MPSSTGSYWF cDEGTcTDKA NILYAWARNA DATA SEQUENCE PPTRLPKGVG FRVGGETGSK YFVLQVHYGD ISAFRDNHKD cSGVSVHLTR DATA SEQUENCE VPQPLIAGMY LMMSVDTVIP PGEKVVNADI ScQYKMYPMH VFAYRVHTHH DATA SEQUENCE LGKVVSGYRV RNGQWTLIGR QNPQLPQAFY PVEHPVDVTF GDILAARcVF DATA SEQUENCE TGEGRTEATH IGGTSSDEMc NLYIMYYMEA KYALSFMTcT KNVAPDMFRT DATA SEQUENCE IPAEANIPI 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 46 E HA 0.000 nan 4.350 nan 0.000 0.291 46 E C 0.000 176.583 176.600 -0.029 0.000 1.382 46 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 46 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 47 c N 1.186 119.776 118.600 -0.018 0.000 2.657 47 c HA 0.227 4.799 4.570 0.002 0.000 0.404 47 c C 2.429 176.512 174.090 -0.012 0.000 1.291 47 c CA -0.234 56.088 56.329 -0.011 0.000 2.218 47 c CB -0.812 41.697 42.510 -0.003 0.000 2.687 47 c HN 0.553 nan 8.230 nan 0.000 0.634 48 L N 1.861 123.078 121.223 -0.009 0.000 2.375 48 L HA 0.197 4.539 4.340 0.002 0.000 0.215 48 L C 2.060 178.927 176.870 -0.006 0.000 1.108 48 L CA 1.106 55.940 54.840 -0.009 0.000 0.830 48 L CB -1.083 40.972 42.059 -0.007 0.000 0.959 48 L HN 1.156 nan 8.230 nan 0.000 0.457 49 G N 1.260 110.060 108.800 -0.001 0.000 2.629 49 G HA2 -0.490 3.471 3.960 0.002 0.000 0.313 49 G HA3 -0.490 3.471 3.960 0.002 0.000 0.313 49 G C 1.018 175.918 174.900 0.001 0.000 1.217 49 G CA 1.150 46.250 45.100 0.001 0.000 0.994 49 G HN 0.340 nan 8.290 nan 0.000 0.549 50 T N 0.070 114.623 114.554 -0.002 0.000 2.995 50 T HA 0.177 4.529 4.350 0.002 0.000 0.269 50 T C 2.553 177.251 174.700 -0.005 0.000 1.091 50 T CA 2.154 64.252 62.100 -0.002 0.000 1.128 50 T CB -0.286 68.580 68.868 -0.004 0.000 0.891 50 T HN 1.374 nan 8.240 nan 0.000 0.492 51 I N -0.992 119.574 120.570 -0.006 0.000 3.059 51 I HA 0.479 4.650 4.170 0.002 0.000 0.270 51 I C 1.333 177.445 176.117 -0.008 0.000 1.238 51 I CA 0.071 61.366 61.300 -0.009 0.000 1.478 51 I CB -1.159 36.834 38.000 -0.011 0.000 1.097 51 I HN 0.434 nan 8.210 nan 0.000 0.455 52 G N 2.439 111.237 108.800 -0.003 0.000 2.796 52 G HA2 -0.224 3.738 3.960 0.002 0.000 0.226 52 G HA3 -0.224 3.738 3.960 0.002 0.000 0.226 52 G C -1.950 172.952 174.900 0.003 0.000 1.381 52 G CA -0.066 45.035 45.100 0.001 0.000 0.867 52 G HN 0.266 nan 8.290 nan 0.000 0.552 53 P HA 0.262 nan 4.420 nan 0.000 0.255 53 P C 0.262 177.583 177.300 0.035 0.000 1.248 53 P CA 0.458 63.573 63.100 0.024 0.000 0.807 53 P CB 0.455 32.181 31.700 0.043 0.000 1.150 54 V N 0.834 120.756 119.914 0.014 0.000 2.334 54 V HA 0.268 4.389 4.120 0.002 0.000 0.281 54 V C 0.087 176.186 176.094 0.009 0.000 1.016 54 V CA -0.133 62.176 62.300 0.015 0.000 0.832 54 V CB 1.326 33.092 31.823 -0.096 0.000 0.999 54 V HN -0.071 nan 8.190 nan 0.000 0.439 55 T N 7.897 122.480 114.554 0.048 0.000 2.749 55 T HA 0.413 4.765 4.350 0.002 0.000 0.287 55 T C -2.632 172.102 174.700 0.057 0.000 0.970 55 T CA -1.341 60.773 62.100 0.024 0.000 0.980 55 T CB 1.561 70.428 68.868 -0.002 0.000 0.924 55 T HN 0.382 nan 8.240 nan 0.000 0.456 56 P HA 0.294 nan 4.420 nan 0.000 0.276 56 P C 0.122 177.436 177.300 0.023 0.000 1.235 56 P CA -0.284 62.845 63.100 0.048 0.000 0.772 56 P CB 0.844 32.551 31.700 0.013 0.000 0.871 57 L N 1.374 122.612 121.223 0.025 0.000 2.347 57 L HA 0.238 4.579 4.340 0.002 0.000 0.196 57 L C 1.039 177.914 176.870 0.007 0.000 1.072 57 L CA 0.796 55.623 54.840 -0.021 0.000 0.817 57 L CB -0.095 41.900 42.059 -0.106 0.000 1.029 57 L HN 0.446 nan 8.230 nan 0.000 0.478 58 D N -2.021 118.398 120.400 0.033 0.000 2.825 58 D HA 0.171 4.812 4.640 0.002 0.000 0.327 58 D C 0.694 177.026 176.300 0.053 0.000 1.277 58 D CA 0.143 54.164 54.000 0.035 0.000 0.950 58 D CB 1.371 42.190 40.800 0.031 0.000 1.438 58 D HN -0.104 nan 8.370 nan 0.000 0.526 59 A N 0.202 123.047 122.820 0.043 0.000 1.940 59 A HA -0.204 4.118 4.320 0.002 0.000 0.221 59 A C 1.861 179.489 177.584 0.074 0.000 1.190 59 A CA 3.487 55.553 52.037 0.047 0.000 0.647 59 A CB -0.897 18.123 19.000 0.033 0.000 0.821 59 A HN 0.732 nan 8.150 nan 0.000 0.457 60 S N -1.997 113.753 115.700 0.083 0.000 2.559 60 S HA 0.294 4.765 4.470 0.002 0.000 0.226 60 S C -0.438 174.247 174.600 0.142 0.000 1.000 60 S CA -0.144 58.121 58.200 0.108 0.000 0.948 60 S CB 0.092 63.338 63.200 0.077 0.000 0.870 60 S HN 0.378 nan 8.310 nan 0.000 0.497 61 D N 1.115 121.597 120.400 0.136 0.000 2.419 61 D HA 0.756 5.397 4.640 0.002 0.000 0.234 61 D C -0.785 175.607 176.300 0.153 0.000 1.014 61 D CA -0.439 53.618 54.000 0.096 0.000 0.919 61 D CB 1.660 42.523 40.800 0.106 0.000 1.366 61 D HN 0.352 nan 8.370 nan 0.000 0.490 62 F N -1.446 118.469 119.950 -0.059 0.000 2.703 62 F HA 0.754 5.283 4.527 0.002 0.000 0.308 62 F C -1.545 174.154 175.800 -0.168 0.000 1.126 62 F CA -1.525 56.409 58.000 -0.110 0.000 0.959 62 F CB 0.822 39.795 39.000 -0.045 0.000 1.297 62 F HN 0.334 nan 8.300 nan 0.000 0.441 63 A N 2.771 125.583 122.820 -0.013 0.000 2.301 63 A HA 0.697 5.019 4.320 0.002 0.000 0.298 63 A C -1.459 176.205 177.584 0.133 0.000 1.185 63 A CA -0.581 51.413 52.037 -0.073 0.000 0.830 63 A CB 0.993 19.921 19.000 -0.120 0.000 1.112 63 A HN 0.958 nan 8.150 nan 0.000 0.508 64 L N 2.397 123.666 121.223 0.077 0.000 2.305 64 L HA 0.519 4.860 4.340 0.002 0.000 0.284 64 L C -1.092 175.784 176.870 0.011 0.000 1.013 64 L CA -0.161 54.760 54.840 0.136 0.000 0.819 64 L CB 1.472 43.679 42.059 0.247 0.000 1.227 64 L HN 0.663 nan 8.230 nan 0.000 0.417 65 D N 5.262 125.674 120.400 0.020 0.000 2.313 65 D HA 0.423 5.065 4.640 0.002 0.000 0.239 65 D C -0.541 175.762 176.300 0.004 0.000 1.142 65 D CA 0.335 54.325 54.000 -0.015 0.000 0.847 65 D CB 0.958 41.748 40.800 -0.017 0.000 1.082 65 D HN 0.403 nan 8.370 nan 0.000 0.480 66 I N 4.363 124.919 120.570 -0.023 0.000 2.337 66 I HA 0.375 4.546 4.170 0.002 0.000 0.285 66 I C -0.032 176.082 176.117 -0.004 0.000 1.041 66 I CA -0.719 60.587 61.300 0.011 0.000 1.199 66 I CB 0.229 38.228 38.000 -0.001 0.000 1.370 66 I HN 0.056 nan 8.210 nan 0.000 0.470 67 R N 5.677 126.185 120.500 0.013 0.000 2.807 67 R HA 0.598 4.940 4.340 0.002 0.000 0.276 67 R C -0.577 175.729 176.300 0.009 0.000 0.979 67 R CA -1.230 54.867 56.100 -0.004 0.000 0.928 67 R CB 1.655 31.949 30.300 -0.010 0.000 1.191 67 R HN 0.392 nan 8.270 nan 0.000 0.471 68 M N 3.422 123.015 119.600 -0.012 0.000 2.245 68 M HA 0.142 4.624 4.480 0.002 0.000 0.344 68 M C -1.622 174.657 176.300 -0.036 0.000 1.170 68 M CA -2.021 53.260 55.300 -0.032 0.000 1.135 68 M CB 0.272 32.828 32.600 -0.073 0.000 1.574 68 M HN 0.146 nan 8.290 nan 0.000 0.452 69 P HA 0.127 nan 4.420 nan 0.000 0.228 69 P C 0.331 177.604 177.300 -0.044 0.000 1.748 69 P CA 0.206 63.309 63.100 0.005 0.000 0.909 69 P CB -0.619 31.135 31.700 0.089 0.000 1.882 70 G N 0.435 109.192 108.800 -0.072 0.000 2.370 70 G HA2 -0.146 3.815 3.960 0.002 0.000 0.295 70 G HA3 -0.146 3.815 3.960 0.002 0.000 0.295 70 G C -0.021 174.777 174.900 -0.170 0.000 1.045 70 G CA -0.066 44.986 45.100 -0.080 0.000 1.199 70 G HN 0.510 nan 8.290 nan 0.000 0.513 71 V N -1.518 118.206 119.914 -0.316 0.000 2.863 71 V HA 0.955 5.076 4.120 0.002 0.000 0.307 71 V C 0.416 176.192 176.094 -0.531 0.000 1.061 71 V CA -0.156 61.812 62.300 -0.552 0.000 1.024 71 V CB 2.099 33.307 31.823 -1.026 0.000 1.049 71 V HN 0.676 nan 8.190 nan 0.000 0.471 72 T N 3.782 118.018 114.554 -0.531 0.000 3.009 72 T HA 0.453 4.804 4.350 0.002 0.000 0.346 72 T C -2.777 171.563 174.700 -0.600 0.000 1.092 72 T CA -0.762 60.984 62.100 -0.590 0.000 1.080 72 T CB 0.989 69.701 68.868 -0.260 0.000 1.037 72 T HN 0.715 nan 8.240 nan 0.000 0.487 73 P HA 0.180 nan 4.420 nan 0.000 0.263 73 P C 0.764 177.855 177.300 -0.350 0.000 1.195 73 P CA -0.339 62.472 63.100 -0.481 0.000 0.762 73 P CB 0.834 32.076 31.700 -0.764 0.000 0.799 74 K N 1.656 121.996 120.400 -0.100 0.000 2.242 74 K HA 0.102 4.423 4.320 0.002 0.000 0.200 74 K C 0.581 177.138 176.600 -0.071 0.000 1.050 74 K CA 0.920 57.157 56.287 -0.082 0.000 0.981 74 K CB 0.461 32.947 32.500 -0.024 0.000 0.795 74 K HN 0.584 nan 8.250 nan 0.000 0.477 75 E N 0.231 120.397 120.200 -0.056 0.000 2.299 75 E HA 0.307 4.658 4.350 0.002 0.000 0.260 75 E C -0.640 175.949 176.600 -0.018 0.000 0.944 75 E CA -0.567 55.811 56.400 -0.036 0.000 0.815 75 E CB 1.828 31.505 29.700 -0.038 0.000 1.252 75 E HN -0.174 nan 8.360 nan 0.000 0.418 76 S N 0.702 116.404 115.700 0.003 0.000 2.645 76 S HA 0.066 4.537 4.470 0.002 0.000 0.266 76 S C -0.096 174.538 174.600 0.057 0.000 1.258 76 S CA -0.227 57.987 58.200 0.023 0.000 0.990 76 S CB 0.346 63.560 63.200 0.025 0.000 0.967 76 S HN 0.787 nan 8.310 nan 0.000 0.556 77 D N 0.467 120.905 120.400 0.063 0.000 2.772 77 D HA -0.139 4.503 4.640 0.002 0.000 0.233 77 D C -0.522 175.908 176.300 0.216 0.000 1.143 77 D CA 0.797 54.896 54.000 0.165 0.000 0.700 77 D CB -1.465 39.447 40.800 0.187 0.000 1.076 77 D HN 0.472 nan 8.370 nan 0.000 0.430 78 T N 0.503 115.165 114.554 0.179 0.000 2.907 78 T HA 0.512 4.863 4.350 0.002 0.000 0.284 78 T C -0.023 174.855 174.700 0.296 0.000 1.004 78 T CA -0.364 61.897 62.100 0.269 0.000 1.063 78 T CB 1.049 70.111 68.868 0.323 0.000 0.992 78 T HN 0.052 nan 8.240 nan 0.000 0.483 79 Y N 1.093 121.575 120.300 0.303 0.000 2.338 79 Y HA 0.514 5.065 4.550 0.003 0.000 0.328 79 Y C -0.571 175.446 175.900 0.194 0.000 0.965 79 Y CA -1.091 57.168 58.100 0.264 0.000 1.208 79 Y CB 0.881 39.418 38.460 0.128 0.000 1.132 79 Y HN 0.575 nan 8.280 nan 0.000 0.469 80 F N 1.879 121.973 119.950 0.241 0.000 2.458 80 F HA 0.644 5.173 4.527 0.002 0.000 0.330 80 F C -0.009 175.708 175.800 -0.137 0.000 1.082 80 F CA -0.567 57.484 58.000 0.085 0.000 0.995 80 F CB 1.234 40.314 39.000 0.133 0.000 1.170 80 F HN 0.339 nan 8.300 nan 0.000 0.478 81 c N 3.460 121.868 118.600 -0.319 0.000 2.712 81 c HA 0.866 5.437 4.570 0.002 0.000 0.308 81 c C -0.561 173.025 174.090 -0.840 0.000 1.201 81 c CA -0.623 55.242 56.329 -0.773 0.000 1.554 81 c CB 1.307 42.845 42.510 -1.620 0.000 2.117 81 c HN 0.812 nan 8.230 nan 0.000 0.480 82 M N 1.523 120.801 119.600 -0.536 0.000 2.683 82 M HA 0.815 5.296 4.480 0.002 0.000 0.274 82 M C -0.522 175.856 176.300 0.131 0.000 1.272 82 M CA -0.340 54.875 55.300 -0.141 0.000 0.833 82 M CB 1.415 34.059 32.600 0.073 0.000 1.708 82 M HN 0.550 nan 8.290 nan 0.000 0.463 83 S N 1.004 116.919 115.700 0.358 0.000 2.568 83 S HA 0.934 5.405 4.470 0.002 0.000 0.293 83 S C -0.984 173.838 174.600 0.369 0.000 1.089 83 S CA -0.758 57.688 58.200 0.410 0.000 0.945 83 S CB 1.679 65.151 63.200 0.453 0.000 1.077 83 S HN 0.829 nan 8.310 nan 0.000 0.485 84 M N 2.680 122.523 119.600 0.404 0.000 2.151 84 M HA 0.399 4.880 4.480 0.002 0.000 0.290 84 M C -0.450 175.989 176.300 0.231 0.000 0.965 84 M CA -0.405 55.086 55.300 0.318 0.000 0.930 84 M CB 1.960 34.742 32.600 0.305 0.000 1.560 84 M HN 0.968 nan 8.290 nan 0.000 0.438 85 R N 1.952 122.485 120.500 0.056 0.000 2.570 85 R HA 0.342 4.683 4.340 0.002 0.000 0.277 85 R C -0.824 175.369 176.300 -0.178 0.000 1.039 85 R CA -0.182 55.688 56.100 -0.385 0.000 1.065 85 R CB 0.376 30.480 30.300 -0.327 0.000 0.964 85 R HN 0.549 nan 8.270 nan 0.000 0.428 86 L N 7.643 128.709 121.223 -0.262 0.000 2.514 86 L HA 0.103 4.445 4.340 0.002 0.000 0.280 86 L C -1.146 175.694 176.870 -0.051 0.000 1.223 86 L CA -0.635 54.147 54.840 -0.098 0.000 0.864 86 L CB 0.627 42.593 42.059 -0.155 0.000 1.118 86 L HN 0.777 nan 8.230 nan 0.000 0.494 87 P HA -0.040 nan 4.420 nan 0.000 0.225 87 P C -0.113 177.150 177.300 -0.062 0.000 1.156 87 P CA 0.662 63.728 63.100 -0.056 0.000 0.787 87 P CB 0.094 31.704 31.700 -0.150 0.000 0.802 88 V N -2.280 117.636 119.914 0.002 0.000 2.483 88 V HA 0.410 4.531 4.120 0.002 0.000 0.295 88 V C 0.995 177.084 176.094 -0.007 0.000 1.035 88 V CA -0.553 61.755 62.300 0.014 0.000 0.896 88 V CB 1.518 33.404 31.823 0.106 0.000 0.986 88 V HN -0.271 nan 8.190 nan 0.000 0.447 89 D N 2.497 122.887 120.400 -0.018 0.000 2.162 89 D HA -0.059 4.582 4.640 0.002 0.000 0.203 89 D C 1.048 177.338 176.300 -0.016 0.000 0.967 89 D CA 1.337 55.320 54.000 -0.028 0.000 0.840 89 D CB 0.301 41.087 40.800 -0.023 0.000 0.972 89 D HN 0.944 nan 8.370 nan 0.000 0.482 90 E N 0.262 120.464 120.200 0.002 0.000 2.369 90 E HA 0.038 4.389 4.350 0.002 0.000 0.255 90 E C -0.018 176.576 176.600 -0.011 0.000 1.172 90 E CA -0.728 55.676 56.400 0.006 0.000 0.932 90 E CB 0.453 30.168 29.700 0.025 0.000 1.040 90 E HN 0.076 nan 8.360 nan 0.000 0.454 91 E N 0.098 120.279 120.200 -0.031 0.000 2.415 91 E HA 0.206 4.558 4.350 0.002 0.000 0.263 91 E C -1.213 175.294 176.600 -0.155 0.000 0.995 91 E CA -0.041 56.285 56.400 -0.123 0.000 0.915 91 E CB 0.497 30.119 29.700 -0.130 0.000 0.951 91 E HN 0.537 nan 8.360 nan 0.000 0.449 92 A N 4.059 126.704 122.820 -0.291 0.000 2.527 92 A HA 0.688 5.009 4.320 0.002 0.000 0.293 92 A C -1.645 175.653 177.584 -0.476 0.000 1.117 92 A CA -0.749 51.163 52.037 -0.209 0.000 0.723 92 A CB 0.969 19.962 19.000 -0.011 0.000 1.313 92 A HN 0.539 nan 8.150 nan 0.000 0.411 93 F N 0.359 120.326 119.950 0.028 0.000 2.493 93 F HA 0.490 5.019 4.527 0.002 0.000 0.329 93 F C -0.025 175.773 175.800 -0.003 0.000 1.126 93 F CA -0.728 57.292 58.000 0.034 0.000 0.937 93 F CB 2.256 41.254 39.000 -0.003 0.000 1.146 93 F HN 0.232 nan 8.300 nan 0.000 0.442 94 V N 5.393 125.423 119.914 0.194 0.000 2.389 94 V HA 0.160 4.282 4.120 0.002 0.000 0.264 94 V C 0.864 176.935 176.094 -0.039 0.000 1.049 94 V CA -0.101 62.219 62.300 0.034 0.000 0.932 94 V CB 0.533 32.412 31.823 0.093 0.000 1.011 94 V HN 0.808 nan 8.190 nan 0.000 0.475 95 I N -0.303 120.142 120.570 -0.209 0.000 4.139 95 I HA 0.576 4.748 4.170 0.002 0.000 0.335 95 I C 0.209 176.128 176.117 -0.329 0.000 1.327 95 I CA 0.264 61.418 61.300 -0.244 0.000 1.112 95 I CB 0.751 38.569 38.000 -0.303 0.000 1.058 95 I HN 0.467 nan 8.210 nan 0.000 0.396 96 D N 0.294 120.408 120.400 -0.477 0.000 2.623 96 D HA 0.515 5.157 4.640 0.002 0.000 0.241 96 D C -1.724 174.135 176.300 -0.735 0.000 1.241 96 D CA -0.298 53.456 54.000 -0.411 0.000 0.788 96 D CB 2.406 43.093 40.800 -0.190 0.000 1.413 96 D HN -0.031 nan 8.370 nan 0.000 0.429 97 F N 0.963 120.826 119.950 -0.146 0.000 2.556 97 F HA 0.485 5.013 4.527 0.002 0.000 0.314 97 F C 0.201 175.840 175.800 -0.270 0.000 1.106 97 F CA -0.845 56.933 58.000 -0.369 0.000 0.911 97 F CB 1.929 40.414 39.000 -0.860 0.000 1.190 97 F HN -0.238 nan 8.300 nan 0.000 0.448 98 K N 3.515 123.855 120.400 -0.101 0.000 2.463 98 K HA 0.418 4.740 4.320 0.002 0.000 0.255 98 K C -3.016 173.513 176.600 -0.119 0.000 0.942 98 K CA -2.046 54.204 56.287 -0.060 0.000 0.814 98 K CB 2.246 34.714 32.500 -0.054 0.000 1.122 98 K HN 0.207 nan 8.250 nan 0.000 0.425 99 P HA 0.238 nan 4.420 nan 0.000 0.276 99 P C -0.423 176.705 177.300 -0.288 0.000 1.230 99 P CA -0.498 62.440 63.100 -0.270 0.000 0.776 99 P CB 0.772 32.139 31.700 -0.554 0.000 0.888 100 R N 1.889 122.209 120.500 -0.300 0.000 2.868 100 R HA 0.564 4.905 4.340 0.002 0.000 0.289 100 R C -0.314 175.816 176.300 -0.283 0.000 1.443 100 R CA -0.530 55.430 56.100 -0.233 0.000 1.651 100 R CB 0.864 31.074 30.300 -0.151 0.000 1.242 100 R HN 0.492 nan 8.270 nan 0.000 0.621 101 A N 0.600 123.169 122.820 -0.420 0.000 2.340 101 A HA 0.578 4.899 4.320 0.002 0.000 0.331 101 A C 0.035 177.477 177.584 -0.237 0.000 1.140 101 A CA -0.433 51.340 52.037 -0.440 0.000 0.801 101 A CB 1.212 19.630 19.000 -0.970 0.000 1.234 101 A HN 0.306 nan 8.150 nan 0.000 0.469 102 S N 2.136 117.769 115.700 -0.112 0.000 2.533 102 S HA 0.159 4.630 4.470 0.002 0.000 0.282 102 S C 0.848 175.460 174.600 0.021 0.000 1.304 102 S CA -0.165 58.017 58.200 -0.029 0.000 1.063 102 S CB 0.197 63.416 63.200 0.032 0.000 0.881 102 S HN 0.586 nan 8.310 nan 0.000 0.493 103 M N 3.337 122.956 119.600 0.032 0.000 2.729 103 M HA 0.106 4.588 4.480 0.002 0.000 0.229 103 M C 0.068 176.421 176.300 0.089 0.000 1.280 103 M CA 0.257 55.614 55.300 0.094 0.000 1.012 103 M CB -1.417 31.227 32.600 0.073 0.000 1.603 103 M HN 0.688 nan 8.290 nan 0.000 0.452 104 D N -3.599 116.854 120.400 0.090 0.000 2.001 104 D HA -0.022 4.619 4.640 0.002 0.000 0.348 104 D C 1.414 177.788 176.300 0.125 0.000 1.074 104 D CA 0.351 54.403 54.000 0.086 0.000 0.928 104 D CB 0.040 40.867 40.800 0.046 0.000 1.823 104 D HN 0.054 nan 8.370 nan 0.000 0.540 105 T N -0.015 114.636 114.554 0.162 0.000 3.039 105 T HA 0.238 4.590 4.350 0.002 0.000 0.250 105 T C 0.280 175.128 174.700 0.246 0.000 1.052 105 T CA 0.339 62.599 62.100 0.265 0.000 1.125 105 T CB -0.032 69.106 68.868 0.451 0.000 0.908 105 T HN -0.033 nan 8.240 nan 0.000 0.473 106 V N 3.505 123.520 119.914 0.168 0.000 2.455 106 V HA 0.211 4.333 4.120 0.002 0.000 0.273 106 V C 1.229 177.410 176.094 0.144 0.000 1.045 106 V CA -0.339 61.985 62.300 0.040 0.000 0.976 106 V CB 0.991 32.802 31.823 -0.020 0.000 0.993 106 V HN 0.506 nan 8.190 nan 0.000 0.475 107 H N 5.246 124.251 119.070 -0.109 0.000 2.344 107 H HA 0.110 4.667 4.556 0.002 0.000 0.307 107 H C 0.554 175.958 175.328 0.126 0.000 1.057 107 H CA 1.362 57.381 56.048 -0.049 0.000 1.373 107 H CB 0.605 30.202 29.762 -0.274 0.000 1.421 107 H HN 0.845 nan 8.280 nan 0.000 0.532 108 H N -1.332 117.847 119.070 0.181 0.000 3.017 108 H HA 0.401 4.958 4.556 0.002 0.000 0.346 108 H C -1.500 173.949 175.328 0.202 0.000 1.286 108 H CA -1.002 55.152 56.048 0.178 0.000 1.120 108 H CB 1.661 31.495 29.762 0.120 0.000 1.860 108 H HN 0.077 nan 8.280 nan 0.000 0.542 109 M N 2.608 122.419 119.600 0.351 0.000 2.393 109 M HA 0.452 4.934 4.480 0.002 0.000 0.299 109 M C -1.304 175.124 176.300 0.214 0.000 1.103 109 M CA -0.687 54.733 55.300 0.201 0.000 0.910 109 M CB 3.017 35.712 32.600 0.159 0.000 1.659 109 M HN 0.370 nan 8.290 nan 0.000 0.445 110 L N 3.205 124.518 121.223 0.150 0.000 2.362 110 L HA 0.714 5.055 4.340 0.002 0.000 0.271 110 L C -1.340 175.476 176.870 -0.090 0.000 1.002 110 L CA -0.990 53.823 54.840 -0.045 0.000 0.818 110 L CB 2.312 44.324 42.059 -0.078 0.000 1.298 110 L HN 0.537 nan 8.230 nan 0.000 0.420 111 L N 2.297 123.370 121.223 -0.250 0.000 2.341 111 L HA 0.666 5.007 4.340 0.002 0.000 0.278 111 L C -1.293 175.355 176.870 -0.369 0.000 1.005 111 L CA 0.160 54.912 54.840 -0.146 0.000 0.818 111 L CB 1.465 43.485 42.059 -0.066 0.000 1.259 111 L HN 0.251 nan 8.230 nan 0.000 0.418 112 F N 1.997 122.033 119.950 0.144 0.000 2.579 112 F HA 0.786 5.314 4.527 0.002 0.000 0.324 112 F C 0.777 176.720 175.800 0.238 0.000 1.058 112 F CA -0.675 57.410 58.000 0.142 0.000 0.944 112 F CB 2.135 41.208 39.000 0.122 0.000 1.245 112 F HN 0.528 nan 8.300 nan 0.000 0.477 113 G N 0.165 109.181 108.800 0.360 0.000 2.372 113 G HA2 0.604 4.566 3.960 0.002 0.000 0.323 113 G HA3 0.604 4.566 3.960 0.002 0.000 0.323 113 G C -1.253 173.752 174.900 0.175 0.000 1.152 113 G CA -0.641 44.598 45.100 0.232 0.000 0.906 113 G HN 1.071 nan 8.290 nan 0.000 0.460 114 c N 0.928 119.613 118.600 0.142 0.000 3.320 114 c HA 0.592 5.163 4.570 0.002 0.000 0.335 114 c C 0.557 174.722 174.090 0.125 0.000 1.430 114 c CA -1.007 55.373 56.329 0.085 0.000 1.271 114 c CB 1.385 43.923 42.510 0.045 0.000 1.609 114 c HN 0.503 nan 8.230 nan 0.000 0.457 115 N N -0.119 118.628 118.700 0.079 0.000 2.388 115 N HA 0.161 4.902 4.740 0.002 0.000 0.176 115 N C -0.201 175.330 175.510 0.034 0.000 1.062 115 N CA 0.801 53.934 53.050 0.139 0.000 0.895 115 N CB 0.296 38.834 38.487 0.085 0.000 1.018 115 N HN 0.749 nan 8.380 nan 0.000 0.456 116 M N 1.598 121.139 119.600 -0.098 0.000 2.037 116 M HA 0.348 4.830 4.480 0.002 0.000 0.255 116 M C -2.800 173.350 176.300 -0.250 0.000 0.914 116 M CA -2.516 52.647 55.300 -0.228 0.000 0.986 116 M CB 1.609 34.122 32.600 -0.146 0.000 1.947 116 M HN -0.234 nan 8.290 nan 0.000 0.419 117 P HA 0.174 nan 4.420 nan 0.000 0.269 117 P C 0.234 177.294 177.300 -0.399 0.000 1.209 117 P CA 0.221 63.176 63.100 -0.242 0.000 0.776 117 P CB 0.671 32.274 31.700 -0.163 0.000 0.876 118 S N 0.606 116.065 115.700 -0.402 0.000 2.372 118 S HA -0.118 4.354 4.470 0.002 0.000 0.227 118 S C 1.144 175.286 174.600 -0.763 0.000 1.044 118 S CA 1.563 59.459 58.200 -0.506 0.000 1.050 118 S CB -0.266 62.703 63.200 -0.384 0.000 0.901 118 S HN 0.729 nan 8.310 nan 0.000 0.447 119 S N 0.272 115.145 115.700 -1.379 0.000 2.566 119 S HA 0.561 5.033 4.470 0.002 0.000 0.298 119 S C -0.178 173.964 174.600 -0.763 0.000 1.083 119 S CA -0.667 56.884 58.200 -1.081 0.000 0.978 119 S CB 1.675 64.139 63.200 -1.227 0.000 1.073 119 S HN 0.425 nan 8.310 nan 0.000 0.491 120 T N 0.611 114.935 114.554 -0.383 0.000 2.897 120 T HA 0.848 5.200 4.350 0.002 0.000 0.278 120 T C 0.960 175.627 174.700 -0.056 0.000 0.981 120 T CA 0.354 62.347 62.100 -0.178 0.000 0.973 120 T CB 0.605 69.399 68.868 -0.124 0.000 1.092 120 T HN 1.898 nan 8.240 nan 0.000 0.543 121 G N 0.418 109.238 108.800 0.033 0.000 2.516 121 G HA2 -0.183 3.778 3.960 0.002 0.000 0.220 121 G HA3 -0.183 3.778 3.960 0.002 0.000 0.220 121 G C 0.815 175.798 174.900 0.139 0.000 1.165 121 G CA 0.702 45.839 45.100 0.061 0.000 1.013 121 G HN 1.278 nan 8.290 nan 0.000 0.590 122 S N -1.115 114.662 115.700 0.128 0.000 2.384 122 S HA 0.534 5.005 4.470 0.002 0.000 0.217 122 S C 0.560 175.356 174.600 0.327 0.000 1.041 122 S CA 1.994 60.315 58.200 0.202 0.000 0.948 122 S CB -0.144 63.170 63.200 0.190 0.000 0.872 122 S HN 1.879 nan 8.310 nan 0.000 0.512 123 Y N -1.375 119.024 120.300 0.165 0.000 2.677 123 Y HA 0.609 5.161 4.550 0.003 0.000 0.334 123 Y C -1.488 174.497 175.900 0.141 0.000 1.196 123 Y CA -1.952 56.217 58.100 0.116 0.000 1.059 123 Y CB -0.020 38.469 38.460 0.049 0.000 1.315 123 Y HN 0.378 nan 8.280 nan 0.000 0.455 124 W N 0.642 121.874 121.300 -0.114 0.000 3.042 124 W HA 0.821 5.483 4.660 0.003 0.000 0.342 124 W C -2.509 173.804 176.519 -0.344 0.000 1.240 124 W CA -2.145 54.990 57.345 -0.350 0.000 1.166 124 W CB 0.837 30.188 29.460 -0.182 0.000 1.469 124 W HN 0.503 nan 8.180 nan 0.000 0.579 125 F N 2.804 122.810 119.950 0.093 0.000 2.420 125 F HA 0.462 4.990 4.527 0.002 0.000 0.352 125 F C 0.621 176.472 175.800 0.085 0.000 1.108 125 F CA -0.656 57.302 58.000 -0.070 0.000 1.162 125 F CB 0.877 39.815 39.000 -0.104 0.000 1.118 125 F HN 0.618 nan 8.300 nan 0.000 0.510 126 c N 0.358 119.067 118.600 0.181 0.000 2.654 126 c HA 0.435 5.007 4.570 0.002 0.000 0.315 126 c C -0.643 173.477 174.090 0.050 0.000 1.054 126 c CA -1.294 55.129 56.329 0.158 0.000 1.419 126 c CB -0.311 42.254 42.510 0.092 0.000 1.889 126 c HN 0.734 nan 8.230 nan 0.000 0.447 127 D N 2.630 122.994 120.400 -0.061 0.000 2.767 127 D HA 0.108 4.749 4.640 0.002 0.000 0.231 127 D C 1.083 177.235 176.300 -0.248 0.000 1.105 127 D CA 0.800 54.590 54.000 -0.349 0.000 1.024 127 D CB -0.071 40.569 40.800 -0.268 0.000 1.123 127 D HN 0.767 nan 8.370 nan 0.000 0.470 128 E N 0.269 120.368 120.200 -0.168 0.000 2.539 128 E HA -0.197 4.154 4.350 0.002 0.000 0.253 128 E C 0.141 176.727 176.600 -0.025 0.000 1.145 128 E CA 0.568 56.939 56.400 -0.048 0.000 0.738 128 E CB -1.058 28.622 29.700 -0.034 0.000 1.308 128 E HN 0.527 nan 8.360 nan 0.000 0.409 129 G N 0.636 109.452 108.800 0.027 0.000 3.343 129 G HA2 0.237 4.198 3.960 0.002 0.000 0.279 129 G HA3 0.237 4.198 3.960 0.002 0.000 0.279 129 G C 0.889 175.876 174.900 0.144 0.000 0.919 129 G CA 0.279 45.415 45.100 0.059 0.000 1.812 129 G HN 0.147 nan 8.290 nan 0.000 0.584 130 T N 0.406 114.972 114.554 0.020 0.000 2.755 130 T HA -0.014 4.338 4.350 0.002 0.000 0.251 130 T C 1.022 175.773 174.700 0.086 0.000 1.044 130 T CA 0.780 62.903 62.100 0.039 0.000 1.154 130 T CB 0.037 68.668 68.868 -0.395 0.000 0.866 130 T HN 0.423 nan 8.240 nan 0.000 0.416 131 c N 0.744 119.294 118.600 -0.083 0.000 2.595 131 c HA 0.548 5.120 4.570 0.002 0.000 0.338 131 c C 2.036 176.066 174.090 -0.100 0.000 1.219 131 c CA -0.746 55.535 56.329 -0.080 0.000 1.811 131 c CB 1.543 44.001 42.510 -0.086 0.000 2.313 131 c HN 0.437 nan 8.230 nan 0.000 0.499 132 T N 1.045 115.529 114.554 -0.117 0.000 2.894 132 T HA -0.039 4.312 4.350 0.002 0.000 0.258 132 T C 0.752 175.403 174.700 -0.082 0.000 1.043 132 T CA 1.230 63.266 62.100 -0.105 0.000 1.141 132 T CB -0.265 68.528 68.868 -0.125 0.000 0.873 132 T HN 0.901 nan 8.240 nan 0.000 0.449 133 D N 1.198 121.550 120.400 -0.080 0.000 2.440 133 D HA 0.151 4.793 4.640 0.002 0.000 0.269 133 D C -0.199 176.056 176.300 -0.074 0.000 1.249 133 D CA -0.484 53.476 54.000 -0.067 0.000 1.055 133 D CB 0.527 41.293 40.800 -0.058 0.000 1.104 133 D HN -0.109 nan 8.370 nan 0.000 0.561 134 K N -0.520 119.830 120.400 -0.083 0.000 2.412 134 K HA 0.412 4.734 4.320 0.002 0.000 0.284 134 K C -0.301 176.248 176.600 -0.085 0.000 1.046 134 K CA -0.122 56.111 56.287 -0.090 0.000 0.999 134 K CB 0.593 33.016 32.500 -0.128 0.000 0.941 134 K HN 0.493 nan 8.250 nan 0.000 0.474 135 A N 4.442 127.225 122.820 -0.061 0.000 2.354 135 A HA 0.197 4.519 4.320 0.002 0.000 0.281 135 A C -0.508 177.189 177.584 0.189 0.000 1.174 135 A CA -0.644 51.380 52.037 -0.022 0.000 0.828 135 A CB 0.127 18.905 19.000 -0.370 0.000 1.099 135 A HN 0.693 nan 8.150 nan 0.000 0.516 136 N N 2.753 121.599 118.700 0.243 0.000 2.485 136 N HA 0.176 4.918 4.740 0.002 0.000 0.243 136 N C -0.556 175.145 175.510 0.318 0.000 0.987 136 N CA -0.088 53.111 53.050 0.250 0.000 0.940 136 N CB 1.487 40.049 38.487 0.126 0.000 1.122 136 N HN 0.765 nan 8.380 nan 0.000 0.509 137 I N 2.798 123.553 120.570 0.308 0.000 2.618 137 I HA -0.073 4.099 4.170 0.002 0.000 0.284 137 I C 0.838 176.840 176.117 -0.191 0.000 1.146 137 I CA 0.165 61.397 61.300 -0.112 0.000 1.425 137 I CB 0.663 38.552 38.000 -0.185 0.000 1.383 137 I HN 0.475 nan 8.210 nan 0.000 0.562 138 L N 7.839 128.829 121.223 -0.388 0.000 2.500 138 L HA 0.244 4.586 4.340 0.002 0.000 0.219 138 L C -0.563 175.954 176.870 -0.589 0.000 1.057 138 L CA -0.173 54.279 54.840 -0.646 0.000 0.854 138 L CB 0.102 41.844 42.059 -0.529 0.000 1.078 138 L HN 0.566 nan 8.230 nan 0.000 0.480 139 Y N 0.284 120.192 120.300 -0.653 0.000 2.480 139 Y HA 0.641 5.192 4.550 0.002 0.000 0.329 139 Y C -1.572 174.156 175.900 -0.286 0.000 1.127 139 Y CA -1.235 56.468 58.100 -0.662 0.000 1.037 139 Y CB 1.405 39.167 38.460 -1.163 0.000 1.320 139 Y HN -0.140 nan 8.280 nan 0.000 0.446 140 A N 4.740 127.171 122.820 -0.648 0.000 2.356 140 A HA 0.625 4.946 4.320 0.002 0.000 0.310 140 A C -2.340 174.803 177.584 -0.735 0.000 1.075 140 A CA -0.494 51.232 52.037 -0.517 0.000 0.746 140 A CB 0.670 19.477 19.000 -0.322 0.000 1.221 140 A HN 0.807 nan 8.150 nan 0.000 0.443 141 W N 2.936 123.878 121.300 -0.598 0.000 2.532 141 W HA 0.660 5.321 4.660 0.002 0.000 0.321 141 W C -0.307 176.100 176.519 -0.186 0.000 1.037 141 W CA -0.118 57.004 57.345 -0.372 0.000 1.220 141 W CB 1.649 31.028 29.460 -0.136 0.000 1.361 141 W HN 0.937 nan 8.180 nan 0.000 0.468 142 A N 6.308 128.591 122.820 -0.895 0.000 2.342 142 A HA 0.404 4.725 4.320 0.002 0.000 0.323 142 A C 1.070 177.820 177.584 -1.390 0.000 1.125 142 A CA -0.744 50.786 52.037 -0.845 0.000 0.785 142 A CB 1.533 20.209 19.000 -0.540 0.000 1.221 142 A HN 0.941 nan 8.150 nan 0.000 0.463 143 R N 1.221 121.045 120.500 -1.126 0.000 2.112 143 R HA -0.197 4.144 4.340 0.002 0.000 0.242 143 R C 0.576 176.558 176.300 -0.531 0.000 1.137 143 R CA 2.424 58.026 56.100 -0.829 0.000 0.944 143 R CB -0.108 29.970 30.300 -0.370 0.000 0.857 143 R HN 0.807 nan 8.270 nan 0.000 0.435 144 N N -0.515 117.942 118.700 -0.404 0.000 2.422 144 N HA 0.060 4.801 4.740 0.002 0.000 0.181 144 N C -0.618 174.761 175.510 -0.219 0.000 1.080 144 N CA 0.836 53.745 53.050 -0.235 0.000 0.893 144 N CB 0.955 39.354 38.487 -0.147 0.000 0.973 144 N HN 0.225 nan 8.380 nan 0.000 0.456 145 A N 1.421 124.037 122.820 -0.339 0.000 2.431 145 A HA 0.521 4.843 4.320 0.002 0.000 0.318 145 A C -2.620 174.723 177.584 -0.402 0.000 1.330 145 A CA -1.406 50.449 52.037 -0.303 0.000 0.804 145 A CB 0.817 19.617 19.000 -0.332 0.000 1.135 145 A HN -0.131 nan 8.150 nan 0.000 0.483 146 P HA 0.238 nan 4.420 nan 0.000 0.267 146 P C -2.285 174.924 177.300 -0.152 0.000 1.205 146 P CA -0.514 62.478 63.100 -0.179 0.000 0.765 146 P CB 0.123 31.793 31.700 -0.050 0.000 0.828 147 P HA 0.101 nan 4.420 nan 0.000 0.272 147 P C -0.575 176.753 177.300 0.046 0.000 1.223 147 P CA 0.074 63.144 63.100 -0.051 0.000 0.784 147 P CB 0.473 32.208 31.700 0.059 0.000 0.923 148 T N 2.167 116.752 114.554 0.052 0.000 2.875 148 T HA 0.287 4.638 4.350 0.002 0.000 0.284 148 T C 0.492 175.289 174.700 0.162 0.000 0.995 148 T CA -0.513 61.648 62.100 0.102 0.000 1.060 148 T CB 0.989 69.922 68.868 0.109 0.000 0.967 148 T HN 0.332 nan 8.240 nan 0.000 0.476 149 R N 1.881 122.468 120.500 0.145 0.000 2.679 149 R HA 0.304 4.645 4.340 0.002 0.000 0.269 149 R C -0.043 176.336 176.300 0.131 0.000 1.076 149 R CA -0.539 55.652 56.100 0.153 0.000 1.160 149 R CB 0.267 30.619 30.300 0.087 0.000 1.054 149 R HN 0.564 nan 8.270 nan 0.000 0.507 150 L N 4.393 125.698 121.223 0.136 0.000 2.483 150 L HA 0.131 4.473 4.340 0.002 0.000 0.276 150 L C -1.774 175.005 176.870 -0.152 0.000 1.213 150 L CA -1.505 53.337 54.840 0.002 0.000 0.843 150 L CB 0.397 42.482 42.059 0.043 0.000 1.107 150 L HN 0.551 nan 8.230 nan 0.000 0.487 151 P HA 0.065 nan 4.420 nan 0.000 0.271 151 P C -0.794 176.342 177.300 -0.273 0.000 1.218 151 P CA -0.437 62.477 63.100 -0.309 0.000 0.780 151 P CB 0.487 31.920 31.700 -0.445 0.000 0.901 152 K N 1.423 121.693 120.400 -0.216 0.000 2.448 152 K HA 0.243 4.565 4.320 0.002 0.000 0.278 152 K C 1.132 177.589 176.600 -0.239 0.000 1.009 152 K CA 0.978 57.146 56.287 -0.200 0.000 0.995 152 K CB -0.451 31.955 32.500 -0.156 0.000 0.917 152 K HN 0.781 nan 8.250 nan 0.000 0.481 153 G N 1.684 110.347 108.800 -0.229 0.000 2.176 153 G HA2 -0.224 3.737 3.960 0.002 0.000 0.253 153 G HA3 -0.224 3.737 3.960 0.002 0.000 0.253 153 G C -0.277 174.467 174.900 -0.260 0.000 0.979 153 G CA 0.099 45.053 45.100 -0.242 0.000 0.641 153 G HN 0.487 nan 8.290 nan 0.000 0.530 154 V N 0.643 120.399 119.914 -0.264 0.000 2.435 154 V HA 0.848 4.969 4.120 0.002 0.000 0.290 154 V C 0.698 176.699 176.094 -0.155 0.000 1.030 154 V CA 0.219 62.377 62.300 -0.238 0.000 0.881 154 V CB 1.482 33.106 31.823 -0.331 0.000 0.983 154 V HN 1.081 nan 8.190 nan 0.000 0.445 155 G N 2.749 111.496 108.800 -0.089 0.000 2.696 155 G HA2 0.670 4.631 3.960 0.002 0.000 0.295 155 G HA3 0.670 4.631 3.960 0.002 0.000 0.295 155 G C -1.494 173.446 174.900 0.067 0.000 1.398 155 G CA -0.633 44.486 45.100 0.032 0.000 0.920 155 G HN 0.346 nan 8.290 nan 0.000 0.492 156 F N 1.116 121.192 119.950 0.210 0.000 2.412 156 F HA 0.419 4.948 4.527 0.002 0.000 0.348 156 F C 1.487 177.386 175.800 0.165 0.000 1.102 156 F CA -0.556 57.570 58.000 0.211 0.000 1.196 156 F CB 1.308 40.448 39.000 0.232 0.000 1.144 156 F HN 0.389 nan 8.300 nan 0.000 0.541 157 R N 3.032 123.693 120.500 0.267 0.000 2.308 157 R HA 0.683 5.025 4.340 0.002 0.000 0.305 157 R C -1.173 175.138 176.300 0.020 0.000 1.053 157 R CA -0.568 55.495 56.100 -0.062 0.000 0.957 157 R CB 0.871 31.099 30.300 -0.122 0.000 1.022 157 R HN 0.551 nan 8.270 nan 0.000 0.461 158 V N -0.811 119.040 119.914 -0.105 0.000 3.160 158 V HA 0.861 4.983 4.120 0.002 0.000 0.310 158 V C 0.495 176.522 176.094 -0.112 0.000 1.181 158 V CA -0.150 62.120 62.300 -0.051 0.000 1.047 158 V CB 1.037 32.843 31.823 -0.029 0.000 1.068 158 V HN 1.189 nan 8.190 nan 0.000 0.441 159 G N -0.057 108.684 108.800 -0.097 0.000 2.692 159 G HA2 0.362 4.323 3.960 0.002 0.000 0.248 159 G HA3 0.362 4.323 3.960 0.002 0.000 0.248 159 G C 1.089 175.955 174.900 -0.057 0.000 1.340 159 G CA 0.549 45.599 45.100 -0.084 0.000 0.896 159 G HN 3.263 nan 8.290 nan 0.000 0.570 160 G N -1.795 106.980 108.800 -0.042 0.000 2.645 160 G HA2 -0.048 3.914 3.960 0.002 0.000 0.239 160 G HA3 -0.048 3.914 3.960 0.002 0.000 0.239 160 G C 0.699 175.598 174.900 -0.002 0.000 1.331 160 G CA 1.084 46.172 45.100 -0.021 0.000 0.890 160 G HN 1.549 nan 8.290 nan 0.000 0.572 161 E N -0.423 119.784 120.200 0.012 0.000 2.152 161 E HA 0.029 4.381 4.350 0.002 0.000 0.192 161 E C 2.542 179.167 176.600 0.042 0.000 0.983 161 E CA 1.875 58.291 56.400 0.025 0.000 0.818 161 E CB -0.053 29.664 29.700 0.029 0.000 0.758 161 E HN 0.753 nan 8.360 nan 0.000 0.467 162 T N -3.084 111.500 114.554 0.050 0.000 2.954 162 T HA 0.208 4.560 4.350 0.002 0.000 0.252 162 T C 0.962 175.737 174.700 0.125 0.000 0.983 162 T CA 0.033 62.187 62.100 0.090 0.000 0.941 162 T CB 0.513 69.434 68.868 0.088 0.000 1.141 162 T HN 0.073 nan 8.240 nan 0.000 0.500 163 G N 1.334 110.181 108.800 0.079 0.000 2.562 163 G HA2 0.483 4.445 3.960 0.002 0.000 0.275 163 G HA3 0.483 4.445 3.960 0.002 0.000 0.275 163 G C -0.349 174.588 174.900 0.061 0.000 1.196 163 G CA -0.552 44.603 45.100 0.091 0.000 0.908 163 G HN 0.338 nan 8.290 nan 0.000 0.524 164 S N 0.122 115.854 115.700 0.053 0.000 2.552 164 S HA 0.091 4.562 4.470 0.002 0.000 0.289 164 S C 0.973 175.514 174.600 -0.097 0.000 1.304 164 S CA -0.281 57.918 58.200 -0.002 0.000 1.063 164 S CB 1.142 64.331 63.200 -0.019 0.000 0.848 164 S HN 0.528 nan 8.310 nan 0.000 0.499 165 K N 1.319 121.685 120.400 -0.058 0.000 2.352 165 K HA 0.179 4.501 4.320 0.002 0.000 0.194 165 K C -0.492 175.856 176.600 -0.420 0.000 1.038 165 K CA 0.689 56.857 56.287 -0.198 0.000 1.023 165 K CB 0.140 32.564 32.500 -0.126 0.000 0.840 165 K HN 0.593 nan 8.250 nan 0.000 0.519 166 Y N -0.630 119.569 120.300 -0.168 0.000 2.512 166 Y HA 0.389 4.940 4.550 0.002 0.000 0.348 166 Y C -0.318 175.468 175.900 -0.189 0.000 0.990 166 Y CA -1.360 56.667 58.100 -0.121 0.000 1.033 166 Y CB 1.325 39.797 38.460 0.019 0.000 1.259 166 Y HN -0.269 nan 8.280 nan 0.000 0.461 167 F N 1.480 121.596 119.950 0.277 0.000 2.421 167 F HA 0.623 5.151 4.527 0.003 0.000 0.337 167 F C -0.336 175.632 175.800 0.280 0.000 1.105 167 F CA -1.221 56.921 58.000 0.237 0.000 1.049 167 F CB 1.318 40.420 39.000 0.170 0.000 1.139 167 F HN 0.012 nan 8.300 nan 0.000 0.479 168 V N 4.895 125.105 119.914 0.493 0.000 2.409 168 V HA 0.353 4.475 4.120 0.002 0.000 0.291 168 V C -0.800 175.512 176.094 0.365 0.000 1.020 168 V CA -0.772 61.773 62.300 0.408 0.000 0.848 168 V CB 1.675 33.736 31.823 0.398 0.000 0.990 168 V HN 0.529 nan 8.190 nan 0.000 0.430 169 L N 4.999 126.352 121.223 0.217 0.000 2.264 169 L HA 0.537 4.878 4.340 0.002 0.000 0.289 169 L C -0.125 176.799 176.870 0.091 0.000 1.044 169 L CA 0.358 55.283 54.840 0.141 0.000 0.807 169 L CB 1.324 43.429 42.059 0.076 0.000 1.192 169 L HN 0.807 nan 8.230 nan 0.000 0.425 170 Q N 4.179 124.076 119.800 0.162 0.000 2.325 170 Q HA 0.586 4.928 4.340 0.002 0.000 0.262 170 Q C -1.762 174.279 176.000 0.069 0.000 0.968 170 Q CA -0.678 55.213 55.803 0.146 0.000 0.877 170 Q CB 1.569 30.492 28.738 0.308 0.000 1.253 170 Q HN 0.618 nan 8.270 nan 0.000 0.448 171 V N 4.552 124.464 119.914 -0.003 0.000 2.448 171 V HA 0.246 4.368 4.120 0.002 0.000 0.295 171 V C -0.512 175.408 176.094 -0.291 0.000 1.025 171 V CA -0.698 61.474 62.300 -0.215 0.000 0.859 171 V CB 1.473 33.077 31.823 -0.366 0.000 0.988 171 V HN 0.781 nan 8.190 nan 0.000 0.431 172 H N 5.105 123.789 119.070 -0.644 0.000 2.556 172 H HA 0.431 4.988 4.556 0.003 0.000 0.310 172 H C -1.497 173.515 175.328 -0.526 0.000 1.057 172 H CA -0.545 55.039 56.048 -0.773 0.000 1.264 172 H CB 0.729 29.803 29.762 -1.147 0.000 1.404 172 H HN 0.587 nan 8.280 nan 0.000 0.462 173 Y N 3.169 123.239 120.300 -0.383 0.000 2.308 173 Y HA 0.230 4.781 4.550 0.002 0.000 0.329 173 Y C 1.163 176.811 175.900 -0.420 0.000 1.111 173 Y CA 0.373 58.303 58.100 -0.284 0.000 1.179 173 Y CB 1.762 40.147 38.460 -0.127 0.000 1.201 173 Y HN 0.792 nan 8.280 nan 0.000 0.483 174 G N 1.272 110.019 108.800 -0.088 0.000 3.142 174 G HA2 -0.109 3.853 3.960 0.002 0.000 0.178 174 G HA3 -0.109 3.853 3.960 0.002 0.000 0.178 174 G C 0.803 175.707 174.900 0.007 0.000 1.941 174 G CA 0.454 45.498 45.100 -0.094 0.000 0.902 174 G HN 0.707 nan 8.290 nan 0.000 0.517 175 D N 0.401 120.839 120.400 0.063 0.000 2.355 175 D HA -0.072 4.569 4.640 0.002 0.000 0.218 175 D C 1.938 178.290 176.300 0.086 0.000 1.004 175 D CA 0.614 54.653 54.000 0.065 0.000 0.880 175 D CB -0.397 40.444 40.800 0.069 0.000 0.911 175 D HN 0.897 nan 8.370 nan 0.000 0.528 176 I N -2.454 118.198 120.570 0.138 0.000 5.839 176 I HA -0.356 3.815 4.170 0.002 0.000 0.194 176 I C 0.566 176.809 176.117 0.210 0.000 1.676 176 I CA 0.876 62.298 61.300 0.202 0.000 2.300 176 I CB -2.553 35.441 38.000 -0.010 0.000 3.105 176 I HN -0.153 nan 8.210 nan 0.000 0.327 177 S N 0.745 116.537 115.700 0.152 0.000 2.406 177 S HA 0.226 4.697 4.470 0.002 0.000 0.228 177 S C 1.682 176.353 174.600 0.118 0.000 1.020 177 S CA 0.922 59.190 58.200 0.114 0.000 0.965 177 S CB -0.045 63.200 63.200 0.075 0.000 0.798 177 S HN 0.886 nan 8.310 nan 0.000 0.488 178 A N -0.029 122.863 122.820 0.120 0.000 2.810 178 A HA 0.446 4.767 4.320 0.002 0.000 0.247 178 A C 0.210 177.743 177.584 -0.084 0.000 1.576 178 A CA 0.027 52.079 52.037 0.026 0.000 1.294 178 A CB -0.895 18.096 19.000 -0.015 0.000 0.976 178 A HN 0.480 nan 8.150 nan 0.000 0.631 179 F N -2.137 117.838 119.950 0.042 0.000 3.022 179 F HA 0.243 4.771 4.527 0.002 0.000 0.351 179 F C 1.603 177.395 175.800 -0.014 0.000 1.170 179 F CA -0.377 57.601 58.000 -0.037 0.000 1.066 179 F CB 0.393 39.299 39.000 -0.157 0.000 1.297 179 F HN 0.368 nan 8.300 nan 0.000 0.519 180 R N 1.122 121.708 120.500 0.143 0.000 2.237 180 R HA -0.135 4.207 4.340 0.002 0.000 0.219 180 R C 1.464 177.810 176.300 0.077 0.000 1.080 180 R CA 1.930 58.085 56.100 0.091 0.000 0.995 180 R CB -0.157 30.180 30.300 0.061 0.000 0.875 180 R HN 0.314 nan 8.270 nan 0.000 0.462 181 D N -1.053 119.401 120.400 0.089 0.000 2.347 181 D HA -0.140 4.501 4.640 0.002 0.000 0.215 181 D C 0.267 176.624 176.300 0.095 0.000 0.976 181 D CA 0.280 54.326 54.000 0.078 0.000 0.884 181 D CB -0.354 40.484 40.800 0.063 0.000 0.915 181 D HN 0.097 nan 8.370 nan 0.000 0.526 182 N N 0.624 119.392 118.700 0.113 0.000 2.782 182 N HA -0.204 4.538 4.740 0.002 0.000 0.251 182 N C -0.411 175.151 175.510 0.087 0.000 1.101 182 N CA 0.858 53.965 53.050 0.094 0.000 0.764 182 N CB -2.099 36.423 38.487 0.059 0.000 1.122 182 N HN 0.778 nan 8.380 nan 0.000 0.561 183 H N -0.270 118.826 119.070 0.044 0.000 2.679 183 H HA 0.309 4.867 4.556 0.002 0.000 0.369 183 H C -0.124 175.242 175.328 0.064 0.000 1.178 183 H CA 0.113 56.153 56.048 -0.013 0.000 1.419 183 H CB 0.574 30.262 29.762 -0.123 0.000 1.458 183 H HN 0.117 nan 8.280 nan 0.000 0.605 184 K N 1.582 122.026 120.400 0.074 0.000 2.201 184 K HA 0.094 4.416 4.320 0.002 0.000 0.278 184 K C -0.218 176.427 176.600 0.077 0.000 1.027 184 K CA -0.565 55.734 56.287 0.020 0.000 0.909 184 K CB 1.021 33.531 32.500 0.017 0.000 1.062 184 K HN 0.570 nan 8.250 nan 0.000 0.465 185 D N 2.375 122.783 120.400 0.014 0.000 2.233 185 D HA 0.173 4.815 4.640 0.002 0.000 0.240 185 D C -0.672 175.634 176.300 0.010 0.000 1.074 185 D CA -0.476 53.565 54.000 0.068 0.000 0.838 185 D CB 1.221 42.121 40.800 0.166 0.000 1.124 185 D HN 0.539 nan 8.370 nan 0.000 0.475 186 c N 2.959 121.574 118.600 0.025 0.000 2.778 186 c HA 0.257 4.829 4.570 0.002 0.000 0.252 186 c C 0.541 174.621 174.090 -0.017 0.000 1.693 186 c CA -0.537 55.788 56.329 -0.005 0.000 1.724 186 c CB -1.262 41.243 42.510 -0.009 0.000 3.153 186 c HN 0.449 nan 8.230 nan 0.000 0.493 187 S N 1.268 116.966 115.700 -0.003 0.000 2.568 187 S HA 0.579 5.050 4.470 0.002 0.000 0.282 187 S C 0.736 175.284 174.600 -0.087 0.000 1.338 187 S CA 0.857 59.020 58.200 -0.062 0.000 1.045 187 S CB 0.943 64.105 63.200 -0.063 0.000 0.873 187 S HN 0.905 nan 8.310 nan 0.000 0.516 188 G N 0.766 109.488 108.800 -0.131 0.000 2.435 188 G HA2 0.446 4.408 3.960 0.002 0.000 0.228 188 G HA3 0.446 4.408 3.960 0.002 0.000 0.228 188 G C -1.798 173.018 174.900 -0.141 0.000 1.198 188 G CA -0.481 44.553 45.100 -0.110 0.000 0.948 188 G HN 0.719 nan 8.290 nan 0.000 0.487 189 V N 0.202 120.046 119.914 -0.117 0.000 2.789 189 V HA 0.731 4.852 4.120 0.002 0.000 0.311 189 V C -0.175 175.830 176.094 -0.149 0.000 1.073 189 V CA -0.664 61.543 62.300 -0.156 0.000 0.921 189 V CB 1.740 33.454 31.823 -0.182 0.000 1.009 189 V HN 0.891 nan 8.190 nan 0.000 0.426 190 S N 2.735 118.343 115.700 -0.155 0.000 2.429 190 S HA 0.690 5.162 4.470 0.002 0.000 0.302 190 S C -0.701 173.791 174.600 -0.180 0.000 1.115 190 S CA -0.415 57.701 58.200 -0.139 0.000 1.095 190 S CB 0.968 64.102 63.200 -0.109 0.000 0.987 190 S HN 0.510 nan 8.310 nan 0.000 0.474 191 V N 5.633 125.419 119.914 -0.213 0.000 2.435 191 V HA 0.361 4.483 4.120 0.002 0.000 0.290 191 V C -0.102 175.843 176.094 -0.249 0.000 1.030 191 V CA -0.832 61.281 62.300 -0.312 0.000 0.881 191 V CB 1.306 32.865 31.823 -0.439 0.000 0.983 191 V HN 0.964 nan 8.190 nan 0.000 0.445 192 H N 5.321 124.159 119.070 -0.387 0.000 2.640 192 H HA 0.508 5.066 4.556 0.002 0.000 0.297 192 H C -1.006 174.111 175.328 -0.352 0.000 1.073 192 H CA -0.812 55.043 56.048 -0.322 0.000 1.305 192 H CB 0.618 30.224 29.762 -0.261 0.000 1.404 192 H HN 0.385 nan 8.280 nan 0.000 0.459 193 L N 4.382 125.468 121.223 -0.228 0.000 2.325 193 L HA 0.401 4.743 4.340 0.002 0.000 0.278 193 L C 0.362 177.102 176.870 -0.217 0.000 1.023 193 L CA -0.268 54.372 54.840 -0.333 0.000 0.811 193 L CB 1.671 43.257 42.059 -0.788 0.000 1.249 193 L HN 0.663 nan 8.230 nan 0.000 0.431 194 T N 1.802 116.334 114.554 -0.037 0.000 2.916 194 T HA 0.408 4.759 4.350 0.002 0.000 0.305 194 T C 0.660 175.475 174.700 0.191 0.000 1.119 194 T CA -0.489 61.647 62.100 0.061 0.000 1.008 194 T CB 1.463 70.360 68.868 0.049 0.000 1.129 194 T HN 0.672 nan 8.240 nan 0.000 0.480 195 R N 1.658 122.267 120.500 0.182 0.000 2.280 195 R HA 0.219 4.561 4.340 0.002 0.000 0.195 195 R C 0.330 176.760 176.300 0.217 0.000 0.935 195 R CA 0.046 56.294 56.100 0.246 0.000 1.033 195 R CB 0.278 30.682 30.300 0.174 0.000 0.964 195 R HN 0.397 nan 8.270 nan 0.000 0.489 196 V N 4.528 124.491 119.914 0.082 0.000 2.458 196 V HA 0.033 4.155 4.120 0.002 0.000 0.287 196 V C -2.084 173.827 176.094 -0.306 0.000 1.009 196 V CA -1.127 61.137 62.300 -0.061 0.000 1.091 196 V CB 0.227 31.999 31.823 -0.085 0.000 0.960 196 V HN -0.001 nan 8.190 nan 0.000 0.476 197 P HA 0.082 nan 4.420 nan 0.000 0.265 197 P C -0.395 176.433 177.300 -0.786 0.000 1.193 197 P CA 0.048 62.621 63.100 -0.879 0.000 0.765 197 P CB 0.369 31.881 31.700 -0.315 0.000 0.823 198 Q N 4.733 123.902 119.800 -1.051 0.000 2.243 198 Q HA 0.187 4.528 4.340 0.002 0.000 0.252 198 Q C -1.417 174.388 176.000 -0.325 0.000 0.909 198 Q CA -1.912 53.569 55.803 -0.536 0.000 0.922 198 Q CB 0.654 29.137 28.738 -0.425 0.000 1.215 198 Q HN 0.365 nan 8.270 nan 0.000 0.427 199 P HA -0.057 nan 4.420 nan 0.000 0.222 199 P C -0.068 177.146 177.300 -0.142 0.000 1.147 199 P CA 1.025 64.017 63.100 -0.180 0.000 0.790 199 P CB 0.529 32.125 31.700 -0.173 0.000 0.780 200 L N -0.019 121.111 121.223 -0.154 0.000 2.408 200 L HA 0.448 4.790 4.340 0.002 0.000 0.268 200 L C -0.215 176.639 176.870 -0.027 0.000 0.986 200 L CA -1.056 53.729 54.840 -0.092 0.000 0.820 200 L CB 2.419 44.317 42.059 -0.269 0.000 1.303 200 L HN -0.282 nan 8.230 nan 0.000 0.411 201 I N 2.386 123.014 120.570 0.097 0.000 2.378 201 I HA 0.467 4.639 4.170 0.002 0.000 0.291 201 I C 0.510 176.689 176.117 0.104 0.000 0.992 201 I CA -0.436 60.934 61.300 0.117 0.000 1.154 201 I CB 1.717 39.824 38.000 0.179 0.000 1.315 201 I HN 0.643 nan 8.210 nan 0.000 0.448 202 A N 4.894 127.637 122.820 -0.129 0.000 2.388 202 A HA 0.767 5.088 4.320 0.002 0.000 0.257 202 A C 0.453 177.775 177.584 -0.437 0.000 1.095 202 A CA 0.027 51.823 52.037 -0.400 0.000 0.791 202 A CB 0.553 18.892 19.000 -1.102 0.000 1.029 202 A HN 0.927 nan 8.150 nan 0.000 0.489 203 G N -0.282 108.137 108.800 -0.635 0.000 2.788 203 G HA2 0.592 4.553 3.960 0.002 0.000 0.293 203 G HA3 0.592 4.553 3.960 0.002 0.000 0.293 203 G C -1.345 173.062 174.900 -0.821 0.000 1.392 203 G CA -0.612 44.085 45.100 -0.673 0.000 0.810 203 G HN 0.762 nan 8.290 nan 0.000 0.508 204 M N 0.454 119.944 119.600 -0.183 0.000 2.204 204 M HA 0.535 5.016 4.480 0.002 0.000 0.293 204 M C -2.161 174.484 176.300 0.574 0.000 0.994 204 M CA -1.003 54.434 55.300 0.230 0.000 0.925 204 M CB 1.757 34.578 32.600 0.369 0.000 1.577 204 M HN 0.473 nan 8.290 nan 0.000 0.439 205 Y N 5.543 126.180 120.300 0.562 0.000 2.434 205 Y HA 0.610 5.161 4.550 0.003 0.000 0.341 205 Y C -1.543 174.532 175.900 0.292 0.000 0.965 205 Y CA -0.867 57.497 58.100 0.440 0.000 1.205 205 Y CB 0.782 39.461 38.460 0.365 0.000 1.121 205 Y HN 0.700 nan 8.280 nan 0.000 0.507 206 L N 7.239 128.557 121.223 0.158 0.000 2.264 206 L HA 0.531 4.872 4.340 0.002 0.000 0.289 206 L C -1.190 175.715 176.870 0.058 0.000 1.044 206 L CA -0.482 54.413 54.840 0.090 0.000 0.807 206 L CB 0.680 42.765 42.059 0.042 0.000 1.192 206 L HN 0.609 nan 8.230 nan 0.000 0.425 207 M N 7.938 127.599 119.600 0.101 0.000 2.205 207 M HA 0.553 5.034 4.480 0.002 0.000 0.344 207 M C -0.623 175.689 176.300 0.021 0.000 1.085 207 M CA -0.327 55.045 55.300 0.120 0.000 1.001 207 M CB 1.555 34.277 32.600 0.203 0.000 1.626 207 M HN 0.713 nan 8.290 nan 0.000 0.442 208 M N 0.574 120.192 119.600 0.031 0.000 2.322 208 M HA 0.575 5.057 4.480 0.002 0.000 0.286 208 M C -1.277 175.047 176.300 0.041 0.000 1.111 208 M CA -0.666 54.646 55.300 0.020 0.000 0.941 208 M CB 2.042 34.637 32.600 -0.007 0.000 1.671 208 M HN 0.354 nan 8.290 nan 0.000 0.470 209 S N 1.643 117.375 115.700 0.053 0.000 2.572 209 S HA 0.333 4.805 4.470 0.002 0.000 0.279 209 S C 1.049 175.666 174.600 0.028 0.000 1.341 209 S CA -0.382 57.847 58.200 0.048 0.000 1.043 209 S CB 1.339 64.584 63.200 0.075 0.000 0.887 209 S HN 0.745 nan 8.310 nan 0.000 0.516 210 V N -0.564 119.361 119.914 0.019 0.000 3.473 210 V HA 0.196 4.318 4.120 0.002 0.000 0.253 210 V C 0.989 177.085 176.094 0.004 0.000 1.340 210 V CA 0.530 62.837 62.300 0.012 0.000 1.103 210 V CB -0.173 31.656 31.823 0.010 0.000 0.881 210 V HN 0.790 nan 8.190 nan 0.000 0.451 211 D N 0.506 120.906 120.400 -0.001 0.000 2.398 211 D HA 0.085 4.727 4.640 0.002 0.000 0.210 211 D C 0.637 176.929 176.300 -0.015 0.000 1.094 211 D CA 0.259 54.253 54.000 -0.010 0.000 0.839 211 D CB -0.525 40.268 40.800 -0.012 0.000 0.963 211 D HN 0.404 nan 8.370 nan 0.000 0.506 212 T N 0.623 115.165 114.554 -0.020 0.000 2.908 212 T HA 0.275 4.627 4.350 0.002 0.000 0.301 212 T C 0.115 174.780 174.700 -0.057 0.000 1.019 212 T CA -0.112 61.961 62.100 -0.045 0.000 1.152 212 T CB 1.475 70.292 68.868 -0.085 0.000 0.966 212 T HN -0.069 nan 8.240 nan 0.000 0.540 213 V N 5.086 124.971 119.914 -0.048 0.000 2.531 213 V HA 0.427 4.548 4.120 0.002 0.000 0.301 213 V C -0.081 175.979 176.094 -0.056 0.000 1.034 213 V CA -0.802 61.475 62.300 -0.037 0.000 0.865 213 V CB 1.609 33.425 31.823 -0.012 0.000 0.995 213 V HN 0.782 nan 8.190 nan 0.000 0.424 214 I N 6.860 127.379 120.570 -0.084 0.000 2.388 214 I HA 0.358 4.529 4.170 0.002 0.000 0.281 214 I C -2.465 173.629 176.117 -0.039 0.000 1.046 214 I CA -1.898 59.358 61.300 -0.073 0.000 1.187 214 I CB 1.618 39.534 38.000 -0.140 0.000 1.351 214 I HN 0.396 nan 8.210 nan 0.000 0.472 215 P HA 0.093 nan 4.420 nan 0.000 0.269 215 P C -2.395 174.902 177.300 -0.005 0.000 1.209 215 P CA -1.056 62.040 63.100 -0.008 0.000 0.776 215 P CB -0.221 31.477 31.700 -0.003 0.000 0.876 216 P HA 0.000 nan 4.420 nan 0.000 0.267 216 P C 0.898 178.201 177.300 0.004 0.000 1.209 216 P CA 0.964 64.063 63.100 -0.000 0.000 0.763 216 P CB 0.146 31.846 31.700 0.000 0.000 0.816 217 G N 2.216 111.021 108.800 0.008 0.000 2.199 217 G HA2 -0.274 3.688 3.960 0.002 0.000 0.254 217 G HA3 -0.274 3.688 3.960 0.002 0.000 0.254 217 G C 0.210 175.117 174.900 0.013 0.000 0.982 217 G CA 0.149 45.255 45.100 0.010 0.000 0.632 217 G HN 0.627 nan 8.290 nan 0.000 0.529 218 E N 0.943 121.151 120.200 0.014 0.000 2.328 218 E HA 0.415 4.766 4.350 0.002 0.000 0.265 218 E C 1.523 178.139 176.600 0.026 0.000 1.057 218 E CA 0.378 56.789 56.400 0.017 0.000 0.916 218 E CB 0.613 30.323 29.700 0.017 0.000 0.993 218 E HN 0.373 nan 8.360 nan 0.000 0.446 219 K N 2.861 123.274 120.400 0.021 0.000 1.991 219 K HA -0.069 4.252 4.320 0.002 0.000 0.212 219 K C -0.262 176.357 176.600 0.032 0.000 1.049 219 K CA 1.232 57.532 56.287 0.023 0.000 0.932 219 K CB 0.274 32.782 32.500 0.014 0.000 0.717 219 K HN 0.383 nan 8.250 nan 0.000 0.441 220 V N 1.749 121.682 119.914 0.030 0.000 2.482 220 V HA 0.293 4.415 4.120 0.002 0.000 0.295 220 V C -1.045 175.079 176.094 0.049 0.000 1.026 220 V CA -0.896 61.426 62.300 0.037 0.000 0.856 220 V CB 1.797 33.630 31.823 0.017 0.000 1.001 220 V HN -0.070 nan 8.190 nan 0.000 0.424 221 V N 4.776 124.744 119.914 0.091 0.000 2.444 221 V HA 0.437 4.559 4.120 0.002 0.000 0.294 221 V C -0.152 176.029 176.094 0.146 0.000 1.022 221 V CA -0.772 61.593 62.300 0.109 0.000 0.850 221 V CB 1.923 33.817 31.823 0.119 0.000 0.992 221 V HN 0.949 nan 8.190 nan 0.000 0.426 222 N N 2.713 121.459 118.700 0.076 0.000 2.456 222 N HA 0.695 5.437 4.740 0.002 0.000 0.288 222 N C -0.360 175.189 175.510 0.065 0.000 1.059 222 N CA -0.389 52.686 53.050 0.042 0.000 0.946 222 N CB 1.745 40.218 38.487 -0.023 0.000 1.150 222 N HN 0.827 nan 8.380 nan 0.000 0.479 223 A N 1.897 124.773 122.820 0.095 0.000 2.256 223 A HA 0.341 4.663 4.320 0.002 0.000 0.317 223 A C -1.095 176.468 177.584 -0.035 0.000 1.318 223 A CA -0.748 51.342 52.037 0.088 0.000 0.894 223 A CB 0.368 19.543 19.000 0.291 0.000 1.165 223 A HN 0.556 nan 8.150 nan 0.000 0.525 224 D N 1.757 122.053 120.400 -0.173 0.000 2.192 224 D HA 0.644 5.286 4.640 0.002 0.000 0.246 224 D C -0.470 175.724 176.300 -0.177 0.000 1.042 224 D CA 0.282 54.038 54.000 -0.406 0.000 0.847 224 D CB 1.682 41.835 40.800 -1.078 0.000 1.186 224 D HN 0.441 nan 8.370 nan 0.000 0.461 225 I N 0.971 121.570 120.570 0.049 0.000 2.533 225 I HA 0.380 4.551 4.170 0.002 0.000 0.290 225 I C -0.485 175.840 176.117 0.346 0.000 1.056 225 I CA -0.679 60.723 61.300 0.170 0.000 1.057 225 I CB 1.996 40.091 38.000 0.159 0.000 1.240 225 I HN 0.282 nan 8.210 nan 0.000 0.423 226 S N 4.291 120.153 115.700 0.269 0.000 2.543 226 S HA 0.784 5.255 4.470 0.002 0.000 0.271 226 S C -1.228 173.462 174.600 0.149 0.000 1.148 226 S CA -0.625 57.718 58.200 0.239 0.000 0.914 226 S CB 1.702 65.086 63.200 0.307 0.000 1.096 226 S HN 0.669 nan 8.310 nan 0.000 0.471 227 c N 1.937 120.608 118.600 0.118 0.000 2.888 227 c HA 0.625 5.196 4.570 0.002 0.000 0.308 227 c C -0.288 173.827 174.090 0.043 0.000 1.213 227 c CA -0.598 55.791 56.329 0.099 0.000 1.461 227 c CB 1.801 44.418 42.510 0.177 0.000 1.934 227 c HN 1.060 nan 8.230 nan 0.000 0.474 228 Q N 0.981 120.780 119.800 -0.002 0.000 2.314 228 Q HA 0.290 4.632 4.340 0.002 0.000 0.258 228 Q C -1.256 174.705 176.000 -0.064 0.000 0.954 228 Q CA 0.047 55.815 55.803 -0.059 0.000 0.890 228 Q CB 0.547 29.224 28.738 -0.101 0.000 1.210 228 Q HN 0.706 nan 8.270 nan 0.000 0.410 229 Y N 3.542 123.709 120.300 -0.221 0.000 2.336 229 Y HA 0.218 4.769 4.550 0.003 0.000 0.335 229 Y C -0.291 175.305 175.900 -0.506 0.000 1.046 229 Y CA 0.293 58.246 58.100 -0.246 0.000 1.198 229 Y CB 0.768 39.086 38.460 -0.236 0.000 1.182 229 Y HN 0.642 nan 8.280 nan 0.000 0.502 230 K N 6.162 125.993 120.400 -0.948 0.000 2.706 230 K HA 0.220 4.541 4.320 0.002 0.000 0.203 230 K C -0.767 175.411 176.600 -0.702 0.000 1.102 230 K CA -0.175 55.388 56.287 -1.207 0.000 1.058 230 K CB 0.471 32.478 32.500 -0.821 0.000 0.779 230 K HN 0.580 nan 8.250 nan 0.000 0.483 231 M N -0.295 118.802 119.600 -0.839 0.000 2.872 231 M HA 0.336 4.817 4.480 0.002 0.000 0.290 231 M C 0.266 176.560 176.300 -0.011 0.000 1.180 231 M CA -0.976 54.106 55.300 -0.364 0.000 0.839 231 M CB -0.021 32.341 32.600 -0.397 0.000 1.667 231 M HN -0.100 nan 8.290 nan 0.000 0.512 232 Y N 0.674 121.021 120.300 0.078 0.000 2.511 232 Y HA 0.111 4.663 4.550 0.002 0.000 0.347 232 Y C -1.621 174.395 175.900 0.192 0.000 1.257 232 Y CA -0.733 57.407 58.100 0.067 0.000 1.469 232 Y CB -0.613 37.815 38.460 -0.053 0.000 1.353 232 Y HN 0.329 nan 8.280 nan 0.000 0.617 233 P HA -0.027 nan 4.420 nan 0.000 0.264 233 P C -0.670 176.665 177.300 0.059 0.000 1.183 233 P CA 0.363 63.527 63.100 0.105 0.000 0.763 233 P CB 0.170 31.916 31.700 0.076 0.000 0.807 234 M N 2.152 121.632 119.600 -0.200 0.000 2.508 234 M HA 0.538 5.020 4.480 0.002 0.000 0.327 234 M C -1.130 174.917 176.300 -0.422 0.000 1.160 234 M CA -0.424 54.731 55.300 -0.242 0.000 0.980 234 M CB 1.913 34.217 32.600 -0.493 0.000 1.693 234 M HN 0.207 nan 8.290 nan 0.000 0.452 235 H N 1.515 120.395 119.070 -0.315 0.000 2.595 235 H HA 0.501 5.059 4.556 0.002 0.000 0.313 235 H C -0.926 174.281 175.328 -0.202 0.000 1.023 235 H CA -0.412 55.391 56.048 -0.408 0.000 1.218 235 H CB 1.572 30.832 29.762 -0.837 0.000 1.403 235 H HN 0.569 nan 8.280 nan 0.000 0.477 236 V N 5.800 125.710 119.914 -0.007 0.000 2.508 236 V HA -0.048 4.073 4.120 0.002 0.000 0.281 236 V C 0.556 176.753 176.094 0.171 0.000 1.041 236 V CA 0.437 62.775 62.300 0.063 0.000 1.016 236 V CB -0.463 31.373 31.823 0.021 0.000 0.984 236 V HN 0.839 nan 8.190 nan 0.000 0.478 237 F N 2.148 122.187 119.950 0.149 0.000 2.789 237 F HA 0.858 5.386 4.527 0.002 0.000 0.320 237 F C 0.470 176.386 175.800 0.193 0.000 1.079 237 F CA -0.008 58.091 58.000 0.165 0.000 1.205 237 F CB 0.202 39.317 39.000 0.193 0.000 1.046 237 F HN 0.469 nan 8.300 nan 0.000 0.586 238 A N 0.577 123.324 122.820 -0.120 0.000 2.594 238 A HA 0.703 5.025 4.320 0.002 0.000 0.295 238 A C -1.989 175.755 177.584 0.266 0.000 1.071 238 A CA -0.631 51.455 52.037 0.082 0.000 0.685 238 A CB 0.971 19.966 19.000 -0.007 0.000 1.285 238 A HN 0.537 nan 8.150 nan 0.000 0.405 239 Y N -0.523 119.960 120.300 0.306 0.000 2.553 239 Y HA 0.880 5.431 4.550 0.002 0.000 0.347 239 Y C -0.686 175.337 175.900 0.204 0.000 1.019 239 Y CA -1.059 57.226 58.100 0.308 0.000 1.032 239 Y CB 1.452 40.012 38.460 0.167 0.000 1.284 239 Y HN 0.872 nan 8.280 nan 0.000 0.466 240 R N 2.616 123.132 120.500 0.025 0.000 2.628 240 R HA 0.761 5.103 4.340 0.002 0.000 0.288 240 R C -1.678 174.730 176.300 0.181 0.000 0.980 240 R CA -0.992 54.937 56.100 -0.286 0.000 0.891 240 R CB 2.262 31.845 30.300 -1.194 0.000 1.188 240 R HN 0.970 nan 8.270 nan 0.000 0.450 241 V N 0.731 120.753 119.914 0.180 0.000 2.732 241 V HA 0.657 4.779 4.120 0.002 0.000 0.310 241 V C -1.241 175.005 176.094 0.253 0.000 1.053 241 V CA -0.576 61.860 62.300 0.227 0.000 0.957 241 V CB 1.586 33.516 31.823 0.179 0.000 1.018 241 V HN 0.991 nan 8.190 nan 0.000 0.452 242 H N 2.125 121.282 119.070 0.144 0.000 3.149 242 H HA 0.693 5.251 4.556 0.002 0.000 0.334 242 H C -0.474 174.919 175.328 0.110 0.000 1.000 242 H CA 0.604 56.739 56.048 0.146 0.000 1.415 242 H CB 1.584 31.500 29.762 0.256 0.000 1.819 242 H HN 1.313 nan 8.280 nan 0.000 0.486 243 T N 0.938 115.270 114.554 -0.370 0.000 2.831 243 T HA 0.470 4.822 4.350 0.002 0.000 0.287 243 T C -0.136 174.386 174.700 -0.296 0.000 1.070 243 T CA -0.752 61.154 62.100 -0.323 0.000 1.010 243 T CB 1.681 70.549 68.868 -0.001 0.000 1.264 243 T HN 0.689 nan 8.240 nan 0.000 0.532 244 H N -0.974 117.985 119.070 -0.185 0.000 3.188 244 H HA 0.380 4.937 4.556 0.002 0.000 0.204 244 H C 1.014 176.314 175.328 -0.046 0.000 1.565 244 H CA -0.690 55.238 56.048 -0.200 0.000 1.695 244 H CB 0.322 29.957 29.762 -0.211 0.000 1.392 244 H HN 0.783 nan 8.280 nan 0.000 0.965 245 H N -0.306 118.863 119.070 0.166 0.000 2.546 245 H HA 0.015 4.572 4.556 0.003 0.000 0.277 245 H C 1.504 176.893 175.328 0.102 0.000 1.004 245 H CA 0.180 56.289 56.048 0.101 0.000 1.231 245 H CB 0.202 30.004 29.762 0.067 0.000 1.382 245 H HN 0.236 nan 8.280 nan 0.000 0.580 246 L N 0.028 121.396 121.223 0.242 0.000 2.509 246 L HA 0.122 4.463 4.340 0.002 0.000 0.222 246 L C 1.429 178.480 176.870 0.301 0.000 1.123 246 L CA -0.325 54.657 54.840 0.237 0.000 0.856 246 L CB 0.096 42.267 42.059 0.186 0.000 0.985 246 L HN 0.168 nan 8.230 nan 0.000 0.456 247 G N -0.126 108.834 108.800 0.267 0.000 2.378 247 G HA2 0.158 4.119 3.960 0.002 0.000 0.255 247 G HA3 0.158 4.119 3.960 0.002 0.000 0.255 247 G C 0.563 175.447 174.900 -0.026 0.000 1.270 247 G CA -0.273 44.846 45.100 0.032 0.000 0.876 247 G HN -0.044 nan 8.290 nan 0.000 0.521 248 K N 0.783 121.113 120.400 -0.116 0.000 2.225 248 K HA 0.223 4.545 4.320 0.002 0.000 0.204 248 K C 0.263 176.814 176.600 -0.082 0.000 1.047 248 K CA 0.303 56.550 56.287 -0.068 0.000 0.970 248 K CB 0.625 33.091 32.500 -0.055 0.000 0.939 248 K HN 0.363 nan 8.250 nan 0.000 0.472 249 V N 1.208 121.043 119.914 -0.130 0.000 2.891 249 V HA 0.377 4.499 4.120 0.002 0.000 0.304 249 V C -1.868 174.149 176.094 -0.130 0.000 1.171 249 V CA -0.781 61.459 62.300 -0.101 0.000 0.943 249 V CB 2.254 34.035 31.823 -0.069 0.000 1.037 249 V HN -0.127 nan 8.190 nan 0.000 0.427 250 V N 5.341 125.203 119.914 -0.086 0.000 2.487 250 V HA 0.769 4.890 4.120 0.002 0.000 0.298 250 V C -0.174 175.889 176.094 -0.051 0.000 1.028 250 V CA -0.290 61.969 62.300 -0.068 0.000 0.860 250 V CB 2.010 33.812 31.823 -0.036 0.000 0.991 250 V HN 0.956 nan 8.190 nan 0.000 0.427 251 S N 2.414 118.098 115.700 -0.026 0.000 2.536 251 S HA 0.868 5.339 4.470 0.002 0.000 0.287 251 S C 0.038 174.607 174.600 -0.052 0.000 1.101 251 S CA -0.653 57.494 58.200 -0.088 0.000 0.950 251 S CB 2.088 65.296 63.200 0.014 0.000 1.056 251 S HN 1.112 nan 8.310 nan 0.000 0.481 252 G N 1.072 109.710 108.800 -0.271 0.000 2.542 252 G HA2 0.727 4.689 3.960 0.002 0.000 0.311 252 G HA3 0.727 4.689 3.960 0.002 0.000 0.311 252 G C -1.951 172.729 174.900 -0.365 0.000 1.298 252 G CA -0.492 44.520 45.100 -0.148 0.000 0.973 252 G HN 0.513 nan 8.290 nan 0.000 0.487 253 Y N -0.299 120.004 120.300 0.005 0.000 2.562 253 Y HA 0.581 5.132 4.550 0.002 0.000 0.345 253 Y C 0.233 176.047 175.900 -0.144 0.000 1.045 253 Y CA -1.057 57.037 58.100 -0.010 0.000 1.028 253 Y CB 2.441 41.013 38.460 0.186 0.000 1.297 253 Y HN 0.536 nan 8.280 nan 0.000 0.463 254 R N 1.835 122.334 120.500 -0.003 0.000 2.294 254 R HA 0.696 5.038 4.340 0.002 0.000 0.319 254 R C -1.921 174.238 176.300 -0.236 0.000 0.984 254 R CA -0.507 55.498 56.100 -0.158 0.000 0.861 254 R CB 0.893 31.092 30.300 -0.169 0.000 1.104 254 R HN 0.569 nan 8.270 nan 0.000 0.451 255 V N 5.840 125.512 119.914 -0.404 0.000 2.347 255 V HA 0.435 4.556 4.120 0.002 0.000 0.280 255 V C 0.017 175.903 176.094 -0.346 0.000 1.021 255 V CA -0.618 61.345 62.300 -0.562 0.000 0.847 255 V CB 1.178 32.437 31.823 -0.939 0.000 0.990 255 V HN 0.709 nan 8.190 nan 0.000 0.444 256 R N 4.498 124.844 120.500 -0.257 0.000 2.502 256 R HA 0.370 4.711 4.340 0.002 0.000 0.300 256 R C 0.113 176.335 176.300 -0.130 0.000 0.984 256 R CA -0.463 55.538 56.100 -0.165 0.000 0.882 256 R CB 0.685 30.913 30.300 -0.119 0.000 1.180 256 R HN 0.804 nan 8.270 nan 0.000 0.444 257 N N 2.982 121.616 118.700 -0.109 0.000 2.708 257 N HA -0.236 4.505 4.740 0.002 0.000 0.249 257 N C 0.569 176.033 175.510 -0.077 0.000 1.097 257 N CA 1.648 54.652 53.050 -0.076 0.000 0.710 257 N CB -0.806 37.652 38.487 -0.048 0.000 1.032 257 N HN 1.101 nan 8.380 nan 0.000 0.551 258 G N -0.486 108.237 108.800 -0.128 0.000 2.234 258 G HA2 -0.353 3.608 3.960 0.002 0.000 0.235 258 G HA3 -0.353 3.608 3.960 0.002 0.000 0.235 258 G C -0.141 174.714 174.900 -0.075 0.000 0.997 258 G CA 0.542 45.581 45.100 -0.101 0.000 0.623 258 G HN 0.598 nan 8.290 nan 0.000 0.514 259 Q N -0.112 119.639 119.800 -0.082 0.000 2.286 259 Q HA 0.471 4.813 4.340 0.002 0.000 0.257 259 Q C -0.749 175.212 176.000 -0.064 0.000 0.941 259 Q CA -0.861 54.945 55.803 0.005 0.000 0.912 259 Q CB 0.362 29.102 28.738 0.004 0.000 1.192 259 Q HN 0.340 nan 8.270 nan 0.000 0.410 260 W N 2.772 124.010 121.300 -0.102 0.000 2.335 260 W HA 0.318 4.980 4.660 0.003 0.000 0.307 260 W C -0.438 176.105 176.519 0.041 0.000 1.117 260 W CA -0.386 56.901 57.345 -0.097 0.000 1.228 260 W CB 1.613 30.885 29.460 -0.314 0.000 1.240 260 W HN 0.383 nan 8.180 nan 0.000 0.468 261 T N 4.842 119.554 114.554 0.264 0.000 2.770 261 T HA 0.286 4.637 4.350 0.002 0.000 0.283 261 T C -0.633 174.194 174.700 0.212 0.000 0.988 261 T CA -0.709 61.505 62.100 0.189 0.000 0.957 261 T CB 0.833 69.735 68.868 0.057 0.000 0.930 261 T HN 0.187 nan 8.240 nan 0.000 0.443 262 L N 4.827 126.125 121.223 0.125 0.000 2.513 262 L HA 0.274 4.615 4.340 0.002 0.000 0.272 262 L C 0.751 177.509 176.870 -0.186 0.000 1.187 262 L CA 0.561 55.294 54.840 -0.178 0.000 0.895 262 L CB -0.167 41.796 42.059 -0.160 0.000 1.147 262 L HN 0.728 nan 8.230 nan 0.000 0.483 263 I N 3.342 123.726 120.570 -0.310 0.000 2.512 263 I HA 0.281 4.452 4.170 0.002 0.000 0.247 263 I C 1.075 176.940 176.117 -0.421 0.000 1.094 263 I CA 0.705 61.858 61.300 -0.246 0.000 1.427 263 I CB -0.077 37.801 38.000 -0.203 0.000 1.149 263 I HN 0.747 nan 8.210 nan 0.000 0.438 264 G N 0.565 108.955 108.800 -0.683 0.000 2.703 264 G HA2 0.607 4.569 3.960 0.002 0.000 0.294 264 G HA3 0.607 4.569 3.960 0.002 0.000 0.294 264 G C -1.558 172.876 174.900 -0.777 0.000 1.451 264 G CA -0.517 43.865 45.100 -1.197 0.000 0.869 264 G HN 0.031 nan 8.290 nan 0.000 0.516 265 R N 0.663 120.843 120.500 -0.534 0.000 2.510 265 R HA 0.629 4.971 4.340 0.002 0.000 0.287 265 R C -1.801 174.438 176.300 -0.102 0.000 1.084 265 R CA -0.665 55.284 56.100 -0.253 0.000 0.934 265 R CB 2.106 32.283 30.300 -0.205 0.000 1.201 265 R HN 0.566 nan 8.270 nan 0.000 0.431 266 Q N 2.297 122.072 119.800 -0.042 0.000 2.353 266 Q HA 0.260 4.601 4.340 0.002 0.000 0.275 266 Q C -1.707 174.273 176.000 -0.033 0.000 1.029 266 Q CA -0.764 55.023 55.803 -0.026 0.000 0.848 266 Q CB 1.739 30.509 28.738 0.054 0.000 1.390 266 Q HN 0.596 nan 8.270 nan 0.000 0.401 267 N N 4.254 122.925 118.700 -0.049 0.000 2.438 267 N HA 0.131 4.872 4.740 0.002 0.000 0.267 267 N C -1.850 173.658 175.510 -0.004 0.000 1.222 267 N CA -1.330 51.702 53.050 -0.030 0.000 0.930 267 N CB 1.031 39.502 38.487 -0.027 0.000 1.083 267 N HN 0.448 nan 8.380 nan 0.000 0.476 268 P HA -0.055 nan 4.420 nan 0.000 0.237 268 P C 0.337 177.675 177.300 0.064 0.000 1.178 268 P CA 0.793 63.913 63.100 0.033 0.000 0.766 268 P CB 0.540 32.240 31.700 -0.000 0.000 0.876 269 Q N -0.843 118.995 119.800 0.064 0.000 2.424 269 Q HA 0.110 4.451 4.340 0.002 0.000 0.204 269 Q C 0.754 176.809 176.000 0.092 0.000 0.933 269 Q CA 0.110 55.972 55.803 0.099 0.000 0.929 269 Q CB -0.354 28.437 28.738 0.088 0.000 1.037 269 Q HN 0.288 nan 8.270 nan 0.000 0.511 270 L N 1.786 123.048 121.223 0.064 0.000 2.418 270 L HA 0.247 4.589 4.340 0.002 0.000 0.265 270 L C -2.034 174.888 176.870 0.087 0.000 1.143 270 L CA -1.887 52.989 54.840 0.061 0.000 0.809 270 L CB -0.230 41.842 42.059 0.021 0.000 1.124 270 L HN -0.108 nan 8.230 nan 0.000 0.456 271 P HA -0.072 nan 4.420 nan 0.000 0.261 271 P C -0.992 176.331 177.300 0.038 0.000 1.165 271 P CA 0.397 63.506 63.100 0.016 0.000 0.759 271 P CB 0.108 31.767 31.700 -0.069 0.000 0.772 272 Q N 1.664 121.432 119.800 -0.053 0.000 3.207 272 Q HA 0.404 4.746 4.340 0.002 0.000 0.335 272 Q C 0.282 176.105 176.000 -0.294 0.000 1.374 272 Q CA -0.469 55.282 55.803 -0.086 0.000 1.023 272 Q CB 0.265 28.974 28.738 -0.049 0.000 1.576 272 Q HN 0.486 nan 8.270 nan 0.000 0.515 273 A N 0.331 122.912 122.820 -0.399 0.000 2.246 273 A HA 0.539 4.861 4.320 0.002 0.000 0.291 273 A C -0.652 176.494 177.584 -0.731 0.000 1.103 273 A CA -0.494 51.164 52.037 -0.632 0.000 0.844 273 A CB 0.462 18.983 19.000 -0.799 0.000 1.136 273 A HN 0.427 nan 8.150 nan 0.000 0.500 274 F N 0.602 120.221 119.950 -0.551 0.000 2.444 274 F HA 0.363 4.891 4.527 0.002 0.000 0.360 274 F C -0.400 175.067 175.800 -0.556 0.000 1.106 274 F CA 0.955 58.691 58.000 -0.439 0.000 1.170 274 F CB 0.242 39.072 39.000 -0.283 0.000 1.113 274 F HN 0.357 nan 8.300 nan 0.000 0.521 275 Y N 4.679 124.765 120.300 -0.357 0.000 2.361 275 Y HA 0.368 4.920 4.550 0.002 0.000 0.332 275 Y C -1.944 173.862 175.900 -0.156 0.000 1.101 275 Y CA -2.790 55.109 58.100 -0.335 0.000 1.137 275 Y CB 0.758 38.893 38.460 -0.542 0.000 1.207 275 Y HN 0.387 nan 8.280 nan 0.000 0.463 276 P HA 0.040 nan 4.420 nan 0.000 0.272 276 P C -0.646 176.849 177.300 0.325 0.000 1.223 276 P CA -0.102 63.142 63.100 0.241 0.000 0.784 276 P CB 1.170 32.993 31.700 0.204 0.000 0.923 277 V N 3.584 123.692 119.914 0.324 0.000 2.530 277 V HA -0.025 4.097 4.120 0.002 0.000 0.282 277 V C 1.674 177.897 176.094 0.216 0.000 1.048 277 V CA 0.192 62.669 62.300 0.295 0.000 0.997 277 V CB 0.311 32.278 31.823 0.240 0.000 0.987 277 V HN 0.522 nan 8.190 nan 0.000 0.477 278 E N 2.545 122.858 120.200 0.188 0.000 2.065 278 E HA -0.215 4.136 4.350 0.002 0.000 0.201 278 E C 0.714 177.433 176.600 0.199 0.000 1.016 278 E CA 1.792 58.290 56.400 0.163 0.000 0.818 278 E CB -0.219 29.555 29.700 0.124 0.000 0.749 278 E HN 0.832 nan 8.360 nan 0.000 0.453 279 H N -0.480 118.642 119.070 0.086 0.000 2.744 279 H HA 0.313 4.870 4.556 0.002 0.000 0.339 279 H C -2.641 172.748 175.328 0.102 0.000 1.004 279 H CA -2.822 53.277 56.048 0.085 0.000 1.257 279 H CB 1.372 31.169 29.762 0.059 0.000 1.552 279 H HN -0.200 nan 8.280 nan 0.000 0.522 280 P HA -0.054 nan 4.420 nan 0.000 0.256 280 P C -0.706 176.611 177.300 0.027 0.000 1.189 280 P CA 0.185 63.280 63.100 -0.009 0.000 0.808 280 P CB 0.192 31.898 31.700 0.010 0.000 0.793 281 V N 5.105 125.056 119.914 0.062 0.000 2.406 281 V HA 0.100 4.221 4.120 0.002 0.000 0.272 281 V C 0.775 176.787 176.094 -0.137 0.000 1.043 281 V CA -0.507 61.805 62.300 0.020 0.000 0.915 281 V CB 0.796 32.614 31.823 -0.009 0.000 0.988 281 V HN 0.555 nan 8.190 nan 0.000 0.466 282 D N 4.981 125.242 120.400 -0.232 0.000 2.302 282 D HA 0.294 4.936 4.640 0.002 0.000 0.248 282 D C -0.623 175.427 176.300 -0.418 0.000 1.094 282 D CA -0.258 53.402 54.000 -0.567 0.000 0.897 282 D CB 2.224 42.658 40.800 -0.610 0.000 1.200 282 D HN 0.232 nan 8.370 nan 0.000 0.429 283 V N 2.154 121.741 119.914 -0.545 0.000 2.444 283 V HA 0.386 4.508 4.120 0.002 0.000 0.294 283 V C 0.159 175.850 176.094 -0.671 0.000 1.022 283 V CA -0.501 61.421 62.300 -0.631 0.000 0.850 283 V CB 1.681 32.984 31.823 -0.866 0.000 0.992 283 V HN 0.723 nan 8.190 nan 0.000 0.426 284 T N 3.666 118.005 114.554 -0.359 0.000 2.916 284 T HA 0.510 4.861 4.350 0.002 0.000 0.292 284 T C -0.477 174.323 174.700 0.166 0.000 1.055 284 T CA -0.494 61.574 62.100 -0.053 0.000 1.009 284 T CB 1.573 70.422 68.868 -0.031 0.000 1.118 284 T HN 0.382 nan 8.240 nan 0.000 0.497 285 F N 2.289 122.317 119.950 0.130 0.000 2.579 285 F HA 0.288 4.816 4.527 0.002 0.000 0.397 285 F C 1.507 177.315 175.800 0.013 0.000 1.027 285 F CA 1.926 59.967 58.000 0.069 0.000 1.217 285 F CB -0.297 38.668 39.000 -0.059 0.000 0.986 285 F HN 0.887 nan 8.300 nan 0.000 0.551 286 G N 3.033 111.860 108.800 0.046 0.000 2.213 286 G HA2 -0.246 3.716 3.960 0.002 0.000 0.236 286 G HA3 -0.246 3.716 3.960 0.002 0.000 0.236 286 G C -0.007 174.877 174.900 -0.028 0.000 0.991 286 G CA -0.023 45.114 45.100 0.063 0.000 0.629 286 G HN 0.627 nan 8.290 nan 0.000 0.517 287 D N 0.259 120.634 120.400 -0.042 0.000 2.357 287 D HA 0.568 5.209 4.640 0.002 0.000 0.242 287 D C 0.682 176.908 176.300 -0.124 0.000 1.153 287 D CA 0.209 54.143 54.000 -0.111 0.000 0.918 287 D CB 1.047 41.745 40.800 -0.170 0.000 1.181 287 D HN 0.312 nan 8.370 nan 0.000 0.435 288 I N 1.377 121.835 120.570 -0.187 0.000 2.404 288 I HA 0.225 4.397 4.170 0.002 0.000 0.293 288 I C -0.365 175.611 176.117 -0.235 0.000 0.992 288 I CA -0.657 60.528 61.300 -0.191 0.000 1.149 288 I CB 1.344 39.207 38.000 -0.228 0.000 1.315 288 I HN 0.010 nan 8.210 nan 0.000 0.446 289 L N 6.246 127.366 121.223 -0.173 0.000 2.275 289 L HA 0.760 5.102 4.340 0.002 0.000 0.288 289 L C -0.028 176.804 176.870 -0.064 0.000 1.046 289 L CA -0.222 54.512 54.840 -0.177 0.000 0.805 289 L CB 1.372 43.257 42.059 -0.290 0.000 1.193 289 L HN 0.682 nan 8.230 nan 0.000 0.426 290 A N 3.111 125.910 122.820 -0.035 0.000 2.393 290 A HA 0.944 5.266 4.320 0.002 0.000 0.306 290 A C -1.002 176.771 177.584 0.314 0.000 1.050 290 A CA -0.404 51.694 52.037 0.102 0.000 0.724 290 A CB 1.771 20.596 19.000 -0.292 0.000 1.248 290 A HN 0.729 nan 8.150 nan 0.000 0.424 291 A N 1.680 124.776 122.820 0.460 0.000 2.475 291 A HA 0.892 5.214 4.320 0.002 0.000 0.301 291 A C -0.491 177.343 177.584 0.417 0.000 1.059 291 A CA -0.645 51.617 52.037 0.374 0.000 0.710 291 A CB 1.398 20.528 19.000 0.217 0.000 1.288 291 A HN 1.061 nan 8.150 nan 0.000 0.408 292 R N 1.428 122.108 120.500 0.300 0.000 2.514 292 R HA 0.571 4.912 4.340 0.002 0.000 0.296 292 R C -1.755 174.554 176.300 0.014 0.000 1.012 292 R CA -0.297 55.902 56.100 0.165 0.000 0.897 292 R CB 1.210 31.642 30.300 0.218 0.000 1.184 292 R HN 0.770 nan 8.270 nan 0.000 0.440 293 c N 4.225 122.770 118.600 -0.091 0.000 2.295 293 c HA 0.465 5.037 4.570 0.002 0.000 0.331 293 c C 0.100 173.915 174.090 -0.458 0.000 1.280 293 c CA -0.719 55.404 56.329 -0.344 0.000 1.746 293 c CB 0.961 43.151 42.510 -0.534 0.000 2.328 293 c HN 0.507 nan 8.230 nan 0.000 0.521 294 V N 4.471 124.119 119.914 -0.443 0.000 2.383 294 V HA 0.470 4.592 4.120 0.002 0.000 0.275 294 V C -0.286 175.547 176.094 -0.435 0.000 1.036 294 V CA 0.047 62.164 62.300 -0.305 0.000 0.889 294 V CB 0.468 32.205 31.823 -0.143 0.000 0.985 294 V HN 0.674 nan 8.190 nan 0.000 0.459 295 F N 1.773 121.715 119.950 -0.013 0.000 2.594 295 F HA 0.766 5.295 4.527 0.002 0.000 0.335 295 F C 0.585 176.380 175.800 -0.009 0.000 1.058 295 F CA -0.584 57.407 58.000 -0.014 0.000 0.981 295 F CB 2.278 41.264 39.000 -0.024 0.000 1.289 295 F HN 0.335 nan 8.300 nan 0.000 0.490 296 T N -0.408 114.285 114.554 0.231 0.000 2.900 296 T HA 0.475 4.826 4.350 0.002 0.000 0.295 296 T C 0.470 175.225 174.700 0.091 0.000 1.044 296 T CA -0.563 61.609 62.100 0.120 0.000 0.995 296 T CB 1.757 70.673 68.868 0.080 0.000 1.072 296 T HN 0.796 nan 8.240 nan 0.000 0.473 297 G N 0.515 109.346 108.800 0.052 0.000 3.126 297 G HA2 0.184 4.146 3.960 0.002 0.000 0.224 297 G HA3 0.184 4.146 3.960 0.002 0.000 0.224 297 G C 0.152 175.066 174.900 0.024 0.000 1.142 297 G CA -0.251 44.864 45.100 0.025 0.000 0.759 297 G HN 0.659 nan 8.290 nan 0.000 0.550 298 E N 0.090 120.308 120.200 0.031 0.000 2.366 298 E HA 0.411 4.763 4.350 0.002 0.000 0.266 298 E C 1.230 177.844 176.600 0.024 0.000 1.015 298 E CA 0.772 57.186 56.400 0.024 0.000 0.906 298 E CB 0.722 30.436 29.700 0.023 0.000 0.979 298 E HN 0.231 nan 8.360 nan 0.000 0.443 299 G N 3.363 112.174 108.800 0.017 0.000 2.213 299 G HA2 -0.207 3.755 3.960 0.002 0.000 0.226 299 G HA3 -0.207 3.755 3.960 0.002 0.000 0.226 299 G C 0.087 174.996 174.900 0.015 0.000 0.992 299 G CA -0.514 44.596 45.100 0.016 0.000 0.632 299 G HN 0.358 nan 8.290 nan 0.000 0.511 300 R N 0.268 120.775 120.500 0.013 0.000 2.532 300 R HA 0.661 5.002 4.340 0.002 0.000 0.295 300 R C 0.798 177.101 176.300 0.004 0.000 0.968 300 R CA 0.086 56.190 56.100 0.007 0.000 0.916 300 R CB 1.256 31.556 30.300 0.001 0.000 1.124 300 R HN 0.141 nan 8.270 nan 0.000 0.463 301 T N 0.524 115.080 114.554 0.003 0.000 3.065 301 T HA 0.123 4.474 4.350 0.002 0.000 0.252 301 T C -0.120 174.581 174.700 0.001 0.000 1.099 301 T CA 0.859 62.961 62.100 0.002 0.000 1.063 301 T CB 0.424 69.294 68.868 0.003 0.000 0.948 301 T HN 0.548 nan 8.240 nan 0.000 0.506 302 E N 0.148 120.347 120.200 -0.001 0.000 2.433 302 E HA 0.681 5.032 4.350 0.002 0.000 0.273 302 E C -1.018 175.580 176.600 -0.004 0.000 0.950 302 E CA -1.158 55.243 56.400 0.001 0.000 0.796 302 E CB 1.879 31.582 29.700 0.004 0.000 1.330 302 E HN 0.202 nan 8.360 nan 0.000 0.455 303 A N 0.915 123.737 122.820 0.003 0.000 2.498 303 A HA 0.298 4.619 4.320 0.002 0.000 0.239 303 A C -0.193 177.382 177.584 -0.014 0.000 1.068 303 A CA 0.210 52.247 52.037 -0.000 0.000 0.766 303 A CB 0.024 19.034 19.000 0.016 0.000 1.003 303 A HN 0.428 nan 8.150 nan 0.000 0.497 304 T N 2.776 117.294 114.554 -0.060 0.000 2.770 304 T HA 0.571 4.923 4.350 0.002 0.000 0.283 304 T C -0.208 174.402 174.700 -0.150 0.000 0.988 304 T CA -0.210 61.801 62.100 -0.147 0.000 0.957 304 T CB 0.611 69.375 68.868 -0.174 0.000 0.930 304 T HN 0.905 nan 8.240 nan 0.000 0.443 305 H N 1.090 120.089 119.070 -0.120 0.000 2.693 305 H HA 0.686 5.244 4.556 0.003 0.000 0.348 305 H C -0.285 174.955 175.328 -0.146 0.000 1.222 305 H CA -1.480 54.490 56.048 -0.130 0.000 1.270 305 H CB 0.488 30.200 29.762 -0.083 0.000 1.798 305 H HN 0.267 nan 8.280 nan 0.000 0.592 306 I N 1.319 121.912 120.570 0.037 0.000 2.618 306 I HA 0.410 4.582 4.170 0.002 0.000 0.284 306 I C 1.055 177.242 176.117 0.117 0.000 1.146 306 I CA 0.992 62.283 61.300 -0.013 0.000 1.425 306 I CB 0.049 38.045 38.000 -0.005 0.000 1.383 306 I HN 0.957 nan 8.210 nan 0.000 0.562 307 G N 3.569 112.370 108.800 0.002 0.000 2.441 307 G HA2 0.432 4.393 3.960 0.002 0.000 0.294 307 G HA3 0.432 4.393 3.960 0.002 0.000 0.294 307 G C 0.117 175.058 174.900 0.068 0.000 1.393 307 G CA -0.149 44.988 45.100 0.061 0.000 0.796 307 G HN 0.662 nan 8.290 nan 0.000 0.494 308 G N -0.774 108.069 108.800 0.072 0.000 3.141 308 G HA2 0.433 4.394 3.960 0.002 0.000 0.218 308 G HA3 0.433 4.394 3.960 0.002 0.000 0.218 308 G C 0.759 175.688 174.900 0.047 0.000 1.170 308 G CA 1.323 46.468 45.100 0.075 0.000 0.769 308 G HN 1.177 nan 8.290 nan 0.000 0.546 309 T N -3.179 111.396 114.554 0.036 0.000 2.949 309 T HA 0.460 4.811 4.350 0.002 0.000 0.287 309 T C 1.754 176.397 174.700 -0.095 0.000 1.034 309 T CA 0.457 62.533 62.100 -0.040 0.000 1.018 309 T CB 1.666 70.510 68.868 -0.040 0.000 1.135 309 T HN 0.132 nan 8.240 nan 0.000 0.532 310 S N 0.622 116.194 115.700 -0.213 0.000 2.419 310 S HA -0.135 4.336 4.470 0.002 0.000 0.233 310 S C 1.946 176.458 174.600 -0.147 0.000 1.016 310 S CA 1.312 59.310 58.200 -0.338 0.000 0.974 310 S CB -1.156 61.892 63.200 -0.254 0.000 0.786 310 S HN 1.001 nan 8.310 nan 0.000 0.492 311 S N 0.516 116.174 115.700 -0.070 0.000 2.593 311 S HA 0.168 4.640 4.470 0.002 0.000 0.217 311 S C 0.190 174.750 174.600 -0.067 0.000 0.966 311 S CA -0.367 57.808 58.200 -0.042 0.000 0.914 311 S CB -0.280 62.896 63.200 -0.040 0.000 0.776 311 S HN 0.460 nan 8.310 nan 0.000 0.523 312 D N 1.342 121.715 120.400 -0.044 0.000 2.506 312 D HA 0.502 5.143 4.640 0.002 0.000 0.272 312 D C 0.066 176.340 176.300 -0.043 0.000 1.214 312 D CA -0.282 53.630 54.000 -0.146 0.000 1.067 312 D CB 0.588 41.286 40.800 -0.169 0.000 1.117 312 D HN 0.085 nan 8.370 nan 0.000 0.578 313 E N -0.114 119.928 120.200 -0.264 0.000 2.281 313 E HA 0.552 4.903 4.350 0.002 0.000 0.262 313 E C -0.617 175.683 176.600 -0.501 0.000 0.933 313 E CA -0.665 55.471 56.400 -0.439 0.000 0.809 313 E CB 2.267 31.623 29.700 -0.573 0.000 1.242 313 E HN 0.305 nan 8.360 nan 0.000 0.418 314 M N 0.480 119.748 119.600 -0.554 0.000 2.550 314 M HA 0.346 4.828 4.480 0.002 0.000 0.292 314 M C -1.113 175.206 176.300 0.031 0.000 1.221 314 M CA -0.727 54.423 55.300 -0.250 0.000 0.873 314 M CB 2.552 35.018 32.600 -0.224 0.000 1.727 314 M HN 0.497 nan 8.290 nan 0.000 0.459 315 c N 3.195 121.868 118.600 0.121 0.000 2.437 315 c HA 0.551 5.123 4.570 0.002 0.000 0.307 315 c C -1.176 172.960 174.090 0.077 0.000 1.093 315 c CA -0.460 55.970 56.329 0.168 0.000 1.463 315 c CB -0.893 41.772 42.510 0.257 0.000 1.926 315 c HN 0.901 nan 8.230 nan 0.000 0.420 316 N N 3.841 122.583 118.700 0.069 0.000 2.342 316 N HA 0.646 5.387 4.740 0.002 0.000 0.293 316 N C -1.424 174.053 175.510 -0.055 0.000 1.026 316 N CA -0.588 52.437 53.050 -0.043 0.000 0.857 316 N CB 1.999 40.479 38.487 -0.011 0.000 1.256 316 N HN 0.545 nan 8.380 nan 0.000 0.484 317 L N 3.479 124.620 121.223 -0.135 0.000 2.372 317 L HA 0.419 4.761 4.340 0.002 0.000 0.273 317 L C -1.744 175.112 176.870 -0.024 0.000 0.989 317 L CA -0.599 54.245 54.840 0.008 0.000 0.841 317 L CB 0.448 42.559 42.059 0.087 0.000 1.225 317 L HN 0.449 nan 8.230 nan 0.000 0.414 318 Y N 5.991 126.418 120.300 0.212 0.000 2.454 318 Y HA 0.478 5.030 4.550 0.002 0.000 0.345 318 Y C 0.113 176.246 175.900 0.388 0.000 0.970 318 Y CA -0.420 57.857 58.100 0.294 0.000 1.204 318 Y CB 0.681 39.290 38.460 0.250 0.000 1.122 318 Y HN 0.409 nan 8.280 nan 0.000 0.514 319 I N 5.104 125.965 120.570 0.484 0.000 2.306 319 I HA 0.228 4.400 4.170 0.002 0.000 0.288 319 I C -0.128 176.197 176.117 0.347 0.000 1.036 319 I CA -0.267 61.272 61.300 0.398 0.000 1.221 319 I CB 0.702 38.889 38.000 0.311 0.000 1.385 319 I HN 0.567 nan 8.210 nan 0.000 0.472 320 M N 8.406 128.092 119.600 0.143 0.000 2.146 320 M HA 0.341 4.822 4.480 0.002 0.000 0.357 320 M C -1.203 174.822 176.300 -0.460 0.000 1.261 320 M CA -0.253 54.892 55.300 -0.258 0.000 1.106 320 M CB 0.575 32.817 32.600 -0.597 0.000 1.612 320 M HN 0.528 nan 8.290 nan 0.000 0.470 321 Y N 3.732 123.907 120.300 -0.207 0.000 2.634 321 Y HA 0.770 5.321 4.550 0.002 0.000 0.340 321 Y C -1.703 174.398 175.900 0.335 0.000 1.058 321 Y CA -1.563 56.528 58.100 -0.016 0.000 1.081 321 Y CB 0.618 39.099 38.460 0.035 0.000 1.295 321 Y HN 0.627 nan 8.280 nan 0.000 0.487 322 Y N 0.119 120.828 120.300 0.682 0.000 2.562 322 Y HA 0.897 5.448 4.550 0.002 0.000 0.343 322 Y C -1.210 174.980 175.900 0.483 0.000 1.025 322 Y CA -2.581 55.808 58.100 0.482 0.000 1.082 322 Y CB 1.799 40.414 38.460 0.258 0.000 1.264 322 Y HN 0.732 nan 8.280 nan 0.000 0.478 323 M N 1.888 121.870 119.600 0.637 0.000 2.550 323 M HA 0.304 4.785 4.480 0.002 0.000 0.292 323 M C -0.976 175.559 176.300 0.393 0.000 1.221 323 M CA -1.090 54.502 55.300 0.487 0.000 0.873 323 M CB 2.394 35.238 32.600 0.407 0.000 1.727 323 M HN 0.639 nan 8.290 nan 0.000 0.459 324 E N 0.904 121.303 120.200 0.332 0.000 2.502 324 E HA 0.012 4.364 4.350 0.002 0.000 0.261 324 E C 0.701 177.330 176.600 0.047 0.000 0.974 324 E CA 0.177 56.666 56.400 0.147 0.000 0.936 324 E CB 0.698 30.468 29.700 0.116 0.000 0.926 324 E HN 0.821 nan 8.360 nan 0.000 0.459 325 A N 4.958 127.763 122.820 -0.025 0.000 1.927 325 A HA -0.294 4.028 4.320 0.002 0.000 0.220 325 A C 1.876 179.412 177.584 -0.080 0.000 1.185 325 A CA 2.365 54.386 52.037 -0.026 0.000 0.639 325 A CB -0.426 18.537 19.000 -0.061 0.000 0.820 325 A HN 0.682 nan 8.150 nan 0.000 0.451 326 K N -2.487 117.762 120.400 -0.253 0.000 2.439 326 K HA -0.059 4.262 4.320 0.002 0.000 0.197 326 K C 0.972 177.362 176.600 -0.349 0.000 1.041 326 K CA 1.283 57.365 56.287 -0.341 0.000 0.970 326 K CB -0.256 31.957 32.500 -0.479 0.000 0.773 326 K HN 0.481 nan 8.250 nan 0.000 0.479 327 Y N 1.021 121.230 120.300 -0.153 0.000 2.442 327 Y HA 0.395 4.946 4.550 0.002 0.000 0.250 327 Y C 0.951 176.856 175.900 0.008 0.000 1.113 327 Y CA -1.127 56.818 58.100 -0.259 0.000 1.273 327 Y CB 0.018 38.182 38.460 -0.494 0.000 1.138 327 Y HN 0.078 nan 8.280 nan 0.000 0.522 328 A N 2.057 124.990 122.820 0.188 0.000 2.462 328 A HA 0.510 4.831 4.320 0.002 0.000 0.243 328 A C -0.081 177.611 177.584 0.180 0.000 1.076 328 A CA -0.290 51.882 52.037 0.226 0.000 0.773 328 A CB -0.393 18.737 19.000 0.215 0.000 1.010 328 A HN 0.424 nan 8.150 nan 0.000 0.493 329 L N 0.194 121.535 121.223 0.197 0.000 2.354 329 L HA 0.674 5.015 4.340 0.002 0.000 0.269 329 L C 0.382 177.324 176.870 0.121 0.000 1.005 329 L CA -0.696 54.189 54.840 0.075 0.000 0.819 329 L CB 2.082 44.148 42.059 0.011 0.000 1.311 329 L HN 0.434 nan 8.230 nan 0.000 0.423 330 S N 1.452 117.072 115.700 -0.133 0.000 2.496 330 S HA 0.287 4.759 4.470 0.002 0.000 0.224 330 S C -0.303 174.414 174.600 0.194 0.000 0.996 330 S CA 0.462 58.670 58.200 0.014 0.000 0.927 330 S CB -0.465 62.773 63.200 0.063 0.000 0.774 330 S HN 0.614 nan 8.310 nan 0.000 0.524 331 F N -0.740 119.395 119.950 0.309 0.000 2.635 331 F HA 0.731 5.259 4.527 0.002 0.000 0.314 331 F C -1.011 174.907 175.800 0.197 0.000 1.119 331 F CA -1.384 56.779 58.000 0.271 0.000 1.000 331 F CB 0.770 39.889 39.000 0.199 0.000 1.278 331 F HN -0.246 nan 8.300 nan 0.000 0.446 332 M N 1.857 121.641 119.600 0.306 0.000 2.572 332 M HA 0.733 5.215 4.480 0.002 0.000 0.299 332 M C -1.215 174.933 176.300 -0.253 0.000 1.205 332 M CA -0.488 54.803 55.300 -0.014 0.000 0.876 332 M CB 3.240 35.752 32.600 -0.147 0.000 1.728 332 M HN 0.776 nan 8.290 nan 0.000 0.458 333 T N 0.518 114.903 114.554 -0.282 0.000 2.912 333 T HA 0.474 4.825 4.350 0.002 0.000 0.299 333 T C -1.821 172.751 174.700 -0.214 0.000 1.052 333 T CA -0.592 61.369 62.100 -0.232 0.000 0.996 333 T CB 1.741 70.581 68.868 -0.047 0.000 1.070 333 T HN 0.800 nan 8.240 nan 0.000 0.465 334 c N 3.747 122.281 118.600 -0.110 0.000 2.344 334 c HA 0.690 5.262 4.570 0.002 0.000 0.326 334 c C 1.048 175.175 174.090 0.061 0.000 1.201 334 c CA -0.346 56.011 56.329 0.046 0.000 1.410 334 c CB -0.636 42.012 42.510 0.231 0.000 2.070 334 c HN 1.065 nan 8.230 nan 0.000 0.445 335 T N 1.405 115.985 114.554 0.044 0.000 3.331 335 T HA 0.395 4.747 4.350 0.002 0.000 0.282 335 T C -0.107 174.618 174.700 0.042 0.000 1.010 335 T CA -0.286 61.838 62.100 0.040 0.000 0.928 335 T CB -0.289 68.593 68.868 0.023 0.000 1.154 335 T HN 0.752 nan 8.240 nan 0.000 0.516 336 K N 0.774 121.210 120.400 0.060 0.000 2.409 336 K HA 0.587 4.909 4.320 0.002 0.000 0.252 336 K C -1.242 175.401 176.600 0.073 0.000 1.036 336 K CA -1.105 55.215 56.287 0.054 0.000 0.871 336 K CB 1.314 33.844 32.500 0.049 0.000 1.374 336 K HN -0.056 nan 8.250 nan 0.000 0.459 337 N N 1.423 120.160 118.700 0.062 0.000 2.716 337 N HA 0.098 4.839 4.740 0.002 0.000 0.253 337 N C 0.047 175.611 175.510 0.089 0.000 1.170 337 N CA -0.366 52.736 53.050 0.086 0.000 0.807 337 N CB 1.135 39.637 38.487 0.024 0.000 1.183 337 N HN 0.450 nan 8.380 nan 0.000 0.524 338 V N 0.411 120.385 119.914 0.100 0.000 2.951 338 V HA 0.475 4.597 4.120 0.002 0.000 0.255 338 V C 0.808 176.949 176.094 0.078 0.000 1.088 338 V CA 1.067 63.409 62.300 0.070 0.000 1.109 338 V CB -0.271 31.580 31.823 0.046 0.000 0.724 338 V HN 0.500 nan 8.190 nan 0.000 0.471 339 A N 0.770 123.665 122.820 0.125 0.000 3.105 339 A HA 0.740 5.061 4.320 0.002 0.000 0.336 339 A C -1.625 176.116 177.584 0.263 0.000 1.042 339 A CA -1.003 51.111 52.037 0.130 0.000 0.851 339 A CB 0.587 19.618 19.000 0.052 0.000 1.068 339 A HN 0.389 nan 8.150 nan 0.000 0.477 340 P HA -0.075 nan 4.420 nan 0.000 0.217 340 P C 0.467 177.930 177.300 0.273 0.000 1.151 340 P CA 1.096 64.336 63.100 0.234 0.000 0.828 340 P CB 0.343 32.096 31.700 0.089 0.000 0.788 341 D N -1.265 119.245 120.400 0.183 0.000 2.269 341 D HA -0.075 4.567 4.640 0.002 0.000 0.208 341 D C 1.754 178.160 176.300 0.177 0.000 0.963 341 D CA 0.649 54.737 54.000 0.148 0.000 0.864 341 D CB -0.637 40.216 40.800 0.089 0.000 0.936 341 D HN 0.173 nan 8.370 nan 0.000 0.505 342 M N -0.537 119.184 119.600 0.202 0.000 2.213 342 M HA -0.133 4.348 4.480 0.002 0.000 0.263 342 M C 1.019 177.493 176.300 0.290 0.000 1.062 342 M CA 1.114 56.516 55.300 0.171 0.000 1.105 342 M CB -0.114 32.499 32.600 0.023 0.000 1.385 342 M HN -0.141 nan 8.290 nan 0.000 0.417 343 F N 0.488 120.582 119.950 0.241 0.000 2.722 343 F HA -0.055 4.473 4.527 0.002 0.000 0.298 343 F C 2.041 177.831 175.800 -0.018 0.000 1.175 343 F CA 0.910 59.011 58.000 0.168 0.000 1.462 343 F CB -0.358 38.711 39.000 0.114 0.000 1.111 343 F HN 0.154 nan 8.300 nan 0.000 0.592 344 R N -0.695 119.893 120.500 0.147 0.000 2.236 344 R HA -0.033 4.309 4.340 0.002 0.000 0.208 344 R C 1.520 177.784 176.300 -0.060 0.000 1.036 344 R CA 1.520 57.642 56.100 0.036 0.000 1.001 344 R CB -0.455 29.875 30.300 0.050 0.000 0.896 344 R HN 0.268 nan 8.270 nan 0.000 0.464 345 T N -2.208 112.296 114.554 -0.084 0.000 3.215 345 T HA 0.272 4.624 4.350 0.002 0.000 0.271 345 T C 0.529 174.740 174.700 -0.815 0.000 1.012 345 T CA -0.403 61.568 62.100 -0.215 0.000 0.899 345 T CB -0.080 68.805 68.868 0.028 0.000 1.089 345 T HN 0.032 nan 8.240 nan 0.000 0.552 346 I N 3.181 123.118 120.570 -1.055 0.000 2.618 346 I HA 0.235 4.406 4.170 0.002 0.000 0.284 346 I C -2.060 173.456 176.117 -1.001 0.000 1.146 346 I CA -2.265 57.998 61.300 -1.727 0.000 1.425 346 I CB 0.930 38.290 38.000 -1.067 0.000 1.383 346 I HN 0.072 nan 8.210 nan 0.000 0.562 347 P HA 0.001 nan 4.420 nan 0.000 0.267 347 P C 0.029 177.161 177.300 -0.279 0.000 1.200 347 P CA -0.029 62.789 63.100 -0.469 0.000 0.772 347 P CB 0.739 32.254 31.700 -0.308 0.000 0.855 348 A N 3.212 125.927 122.820 -0.176 0.000 1.978 348 A HA -0.230 4.091 4.320 0.002 0.000 0.220 348 A C 1.859 179.402 177.584 -0.068 0.000 1.170 348 A CA 1.804 53.774 52.037 -0.113 0.000 0.636 348 A CB -1.099 17.850 19.000 -0.085 0.000 0.810 348 A HN 0.750 nan 8.150 nan 0.000 0.448 349 E N 0.040 120.215 120.200 -0.042 0.000 2.209 349 E HA -0.105 4.246 4.350 0.002 0.000 0.196 349 E C 1.766 178.372 176.600 0.009 0.000 0.993 349 E CA 1.108 57.504 56.400 -0.007 0.000 0.819 349 E CB -0.475 29.237 29.700 0.019 0.000 0.745 349 E HN 0.509 nan 8.360 nan 0.000 0.477 350 A N 1.198 124.033 122.820 0.026 0.000 2.121 350 A HA -0.085 4.236 4.320 0.002 0.000 0.218 350 A C 1.602 179.185 177.584 -0.002 0.000 1.154 350 A CA 1.075 53.143 52.037 0.051 0.000 0.679 350 A CB -0.182 18.872 19.000 0.090 0.000 0.795 350 A HN 0.200 nan 8.150 nan 0.000 0.458 351 N N -0.494 118.189 118.700 -0.027 0.000 2.250 351 N HA 0.185 4.927 4.740 0.002 0.000 0.190 351 N C 0.128 175.619 175.510 -0.031 0.000 1.116 351 N CA 0.280 53.310 53.050 -0.033 0.000 0.881 351 N CB 0.427 38.890 38.487 -0.041 0.000 1.006 351 N HN 0.686 nan 8.380 nan 0.000 0.491 352 I N -0.762 119.791 120.570 -0.029 0.000 2.404 352 I HA 0.572 4.743 4.170 0.002 0.000 0.293 352 I C -2.774 173.327 176.117 -0.027 0.000 0.992 352 I CA -2.415 58.869 61.300 -0.026 0.000 1.149 352 I CB 1.772 39.757 38.000 -0.025 0.000 1.315 352 I HN -0.335 nan 8.210 nan 0.000 0.446 353 P HA 0.273 nan 4.420 nan 0.000 0.276 353 P C -0.312 176.971 177.300 -0.027 0.000 1.230 353 P CA -0.198 62.885 63.100 -0.030 0.000 0.776 353 P CB 0.989 32.675 31.700 -0.024 0.000 0.888 354 I N 0.000 120.550 120.570 -0.033 0.000 2.984 354 I HA 0.000 4.171 4.170 0.002 0.000 0.288 354 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 354 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 354 I HN 0.000 nan 8.210 nan 0.000 0.494