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 3lxc_1_A DATA FIRST_RESID 32 DATA SEQUENCE LDNGLARTPT MGWLHWERFM cNLDcQEEPD ScISEKLFME MAELMVSEGW DATA SEQUENCE KDAGYEYLCI DDcWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL DATA SEQUENCE GIYADVGNKT cAGFPGSFGY YDIDAQTFAD WGVDLLKFDG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cSWPAYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM Q 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.901 176.870 0.051 0.000 1.165 32 L CA 0.000 54.897 54.840 0.096 0.000 0.813 32 L CB 0.000 42.166 42.059 0.178 0.000 0.961 33 D N 2.495 122.906 120.400 0.019 0.000 2.994 33 D HA 0.226 4.866 4.640 0.000 0.000 0.240 33 D C 0.611 176.925 176.300 0.023 0.000 1.195 33 D CA 0.289 54.295 54.000 0.011 0.000 0.957 33 D CB 0.179 40.972 40.800 -0.010 0.000 1.105 33 D HN 0.580 nan 8.370 nan 0.000 0.477 34 N N 0.300 119.026 118.700 0.045 0.000 2.184 34 N HA 0.112 4.852 4.740 0.000 0.000 0.206 34 N C 1.342 176.888 175.510 0.060 0.000 1.151 34 N CA 0.331 53.412 53.050 0.052 0.000 0.878 34 N CB 0.360 38.888 38.487 0.068 0.000 1.014 34 N HN 0.189 nan 8.380 nan 0.000 0.512 35 G N 0.313 109.148 108.800 0.059 0.000 2.159 35 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 35 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 35 G C -0.368 174.588 174.900 0.094 0.000 0.977 35 G CA 0.512 45.651 45.100 0.066 0.000 0.652 35 G HN 0.338 nan 8.290 nan 0.000 0.531 36 L N -0.843 120.447 121.223 0.112 0.000 2.332 36 L HA 0.679 5.019 4.340 0.000 0.000 0.269 36 L C 1.494 178.475 176.870 0.186 0.000 1.016 36 L CA -0.510 54.422 54.840 0.153 0.000 0.809 36 L CB 1.681 43.837 42.059 0.161 0.000 1.280 36 L HN 1.216 nan 8.230 nan 0.000 0.447 37 A N 0.997 123.959 122.820 0.236 0.000 2.739 37 A HA -0.177 4.143 4.320 0.000 0.000 0.296 37 A C 1.397 179.255 177.584 0.455 0.000 1.488 37 A CA 0.479 52.731 52.037 0.359 0.000 0.746 37 A CB -1.182 18.089 19.000 0.450 0.000 1.047 37 A HN 0.753 nan 8.150 nan 0.000 0.477 38 R N 0.008 120.688 120.500 0.300 0.000 2.189 38 R HA -0.005 4.335 4.340 0.000 0.000 0.218 38 R C 1.219 177.775 176.300 0.426 0.000 1.074 38 R CA 1.599 57.864 56.100 0.275 0.000 0.991 38 R CB -0.860 29.537 30.300 0.161 0.000 0.883 38 R HN 1.158 nan 8.270 nan 0.000 0.457 39 T N -2.083 112.676 114.554 0.341 0.000 2.930 39 T HA 0.535 4.885 4.350 0.000 0.000 0.290 39 T C -2.938 171.642 174.700 -0.199 0.000 1.052 39 T CA -2.681 59.500 62.100 0.135 0.000 1.017 39 T CB 2.758 71.606 68.868 -0.035 0.000 1.137 39 T HN -0.264 nan 8.240 nan 0.000 0.511 40 P HA 0.141 nan 4.420 nan 0.000 0.262 40 P C -0.015 176.951 177.300 -0.558 0.000 1.182 40 P CA 0.112 62.486 63.100 -1.211 0.000 0.761 40 P CB -0.107 30.877 31.700 -1.193 0.000 0.795 41 T N 4.757 119.062 114.554 -0.414 0.000 2.940 41 T HA 0.228 4.578 4.350 0.000 0.000 0.309 41 T C 0.489 174.856 174.700 -0.555 0.000 1.056 41 T CA 0.254 62.172 62.100 -0.304 0.000 1.137 41 T CB -0.100 68.684 68.868 -0.140 0.000 0.976 41 T HN 0.282 nan 8.240 nan 0.000 0.547 42 M N 2.055 121.459 119.600 -0.327 0.000 2.465 42 M HA 0.653 5.133 4.480 0.000 0.000 0.316 42 M C 0.571 176.897 176.300 0.043 0.000 1.121 42 M CA -0.491 54.603 55.300 -0.343 0.000 0.934 42 M CB 2.453 34.821 32.600 -0.386 0.000 1.692 42 M HN 0.930 nan 8.290 nan 0.000 0.444 43 G N 1.210 110.160 108.800 0.250 0.000 2.392 43 G HA2 0.333 4.294 3.960 0.000 0.000 0.260 43 G HA3 0.333 4.294 3.960 0.000 0.000 0.260 43 G C -2.944 172.400 174.900 0.740 0.000 1.226 43 G CA -0.702 44.797 45.100 0.664 0.000 0.913 43 G HN 0.740 nan 8.290 nan 0.000 0.483 44 W N -0.296 121.307 121.300 0.506 0.000 3.022 44 W HA 0.768 5.428 4.660 -0.000 0.000 0.335 44 W C -1.917 174.779 176.519 0.294 0.000 1.133 44 W CA -0.925 56.593 57.345 0.288 0.000 1.219 44 W CB 2.099 31.610 29.460 0.086 0.000 1.409 44 W HN 0.589 nan 8.180 nan 0.000 0.507 45 L N 5.971 126.903 121.223 -0.485 0.000 2.431 45 L HA 0.299 4.639 4.340 0.000 0.000 0.266 45 L C 1.147 177.417 176.870 -1.000 0.000 0.978 45 L CA -0.570 54.006 54.840 -0.441 0.000 0.822 45 L CB 1.423 43.331 42.059 -0.251 0.000 1.310 45 L HN 0.740 nan 8.230 nan 0.000 0.409 46 H N 3.254 121.992 119.070 -0.554 0.000 2.529 46 H HA -0.087 4.469 4.556 0.000 0.000 0.277 46 H C 1.195 176.542 175.328 0.031 0.000 0.999 46 H CA 0.717 56.535 56.048 -0.383 0.000 1.256 46 H CB 0.064 29.918 29.762 0.153 0.000 1.402 46 H HN 0.815 nan 8.280 nan 0.000 0.566 47 W N 2.547 123.573 121.300 -0.456 0.000 2.352 47 W HA -0.170 4.490 4.660 0.000 0.000 0.322 47 W C 2.182 178.668 176.519 -0.055 0.000 1.208 47 W CA 1.606 58.770 57.345 -0.301 0.000 1.286 47 W CB -0.121 29.161 29.460 -0.298 0.000 1.167 47 W HN 0.228 nan 8.180 nan 0.000 0.469 48 E N 0.988 121.144 120.200 -0.073 0.000 2.097 48 E HA -0.290 4.060 4.350 0.000 0.000 0.196 48 E C 2.122 178.587 176.600 -0.226 0.000 1.000 48 E CA 1.792 58.103 56.400 -0.149 0.000 0.804 48 E CB -0.336 29.351 29.700 -0.022 0.000 0.740 48 E HN 0.110 nan 8.360 nan 0.000 0.454 49 R N -0.888 119.497 120.500 -0.192 0.000 2.093 49 R HA -0.005 4.335 4.340 0.000 0.000 0.224 49 R C 1.908 177.917 176.300 -0.486 0.000 1.101 49 R CA 1.324 57.233 56.100 -0.318 0.000 0.979 49 R CB -0.476 29.602 30.300 -0.370 0.000 0.877 49 R HN 0.174 nan 8.270 nan 0.000 0.441 50 F N -0.867 119.044 119.950 -0.064 0.000 2.712 50 F HA 0.367 4.894 4.527 0.000 0.000 0.297 50 F C 1.115 176.833 175.800 -0.136 0.000 1.114 50 F CA 0.152 58.138 58.000 -0.024 0.000 1.305 50 F CB 0.133 39.179 39.000 0.078 0.000 1.086 50 F HN -0.149 nan 8.300 nan 0.000 0.599 51 M N -1.089 118.353 119.600 -0.265 0.000 7.319 51 M HA -0.415 4.065 4.480 0.000 0.000 0.213 51 M C 0.360 176.488 176.300 -0.286 0.000 0.480 51 M CA 1.585 56.303 55.300 -0.969 0.000 1.311 51 M CB -1.428 30.710 32.600 -0.771 0.000 0.421 51 M HN 0.185 nan 8.290 nan 0.000 0.606 52 c N 2.382 120.898 118.600 -0.139 0.000 2.641 52 c HA 0.391 4.961 4.570 0.000 0.000 0.294 52 c C 0.092 174.269 174.090 0.145 0.000 1.496 52 c CA -0.525 55.932 56.329 0.213 0.000 1.672 52 c CB -1.661 41.081 42.510 0.386 0.000 2.763 52 c HN 0.486 nan 8.230 nan 0.000 0.545 53 N N 1.634 120.393 118.700 0.098 0.000 2.448 53 N HA 0.202 4.942 4.740 0.000 0.000 0.250 53 N C 0.592 176.152 175.510 0.083 0.000 1.136 53 N CA 0.016 53.113 53.050 0.078 0.000 0.953 53 N CB 0.319 38.848 38.487 0.071 0.000 1.251 53 N HN 0.657 nan 8.380 nan 0.000 0.502 54 L N 0.806 122.087 121.223 0.097 0.000 2.628 54 L HA 0.233 4.573 4.340 0.000 0.000 0.229 54 L C 0.378 177.282 176.870 0.056 0.000 1.137 54 L CA -0.025 54.871 54.840 0.094 0.000 0.909 54 L CB -0.083 42.065 42.059 0.148 0.000 1.137 54 L HN 0.322 nan 8.230 nan 0.000 0.470 55 D N -0.266 120.159 120.400 0.041 0.000 2.500 55 D HA 0.145 4.785 4.640 0.000 0.000 0.219 55 D C 0.713 177.018 176.300 0.009 0.000 1.137 55 D CA -0.281 53.733 54.000 0.024 0.000 0.946 55 D CB 0.783 41.596 40.800 0.022 0.000 1.022 55 D HN 0.095 nan 8.370 nan 0.000 0.518 56 c N 2.385 120.984 118.600 -0.003 0.000 2.618 56 c HA 0.045 4.615 4.570 0.000 0.000 0.264 56 c C 2.258 176.339 174.090 -0.015 0.000 1.334 56 c CA -0.261 56.057 56.329 -0.020 0.000 1.731 56 c CB -0.669 41.816 42.510 -0.042 0.000 1.852 56 c HN 0.611 nan 8.230 nan 0.000 0.566 57 Q N 1.549 121.345 119.800 -0.007 0.000 1.990 57 Q HA -0.116 4.225 4.340 0.000 0.000 0.200 57 Q C 2.228 178.225 176.000 -0.005 0.000 0.980 57 Q CA 1.736 57.535 55.803 -0.006 0.000 0.832 57 Q CB 0.005 28.741 28.738 -0.002 0.000 0.897 57 Q HN 0.551 nan 8.270 nan 0.000 0.427 58 E N -0.006 120.193 120.200 -0.002 0.000 2.140 58 E HA -0.026 4.324 4.350 0.000 0.000 0.191 58 E C 0.156 176.756 176.600 -0.000 0.000 0.973 58 E CA 0.654 57.053 56.400 -0.002 0.000 0.829 58 E CB 0.296 29.995 29.700 -0.001 0.000 0.781 58 E HN 0.375 nan 8.360 nan 0.000 0.466 59 E N 1.154 121.356 120.200 0.003 0.000 3.588 59 E HA 0.099 4.449 4.350 0.000 0.000 0.213 59 E C -1.931 174.673 176.600 0.007 0.000 1.168 59 E CA -1.312 55.094 56.400 0.010 0.000 1.254 59 E CB 1.101 30.813 29.700 0.019 0.000 1.302 59 E HN 0.009 nan 8.360 nan 0.000 0.429 60 P HA -0.125 nan 4.420 nan 0.000 0.223 60 P C 0.267 177.552 177.300 -0.025 0.000 1.151 60 P CA 1.006 64.093 63.100 -0.021 0.000 0.787 60 P CB 0.461 32.148 31.700 -0.022 0.000 0.788 61 D N -0.698 119.704 120.400 0.003 0.000 2.350 61 D HA 0.006 4.646 4.640 0.000 0.000 0.213 61 D C 1.501 177.832 176.300 0.051 0.000 1.031 61 D CA 0.834 54.843 54.000 0.015 0.000 0.861 61 D CB 0.248 41.078 40.800 0.048 0.000 0.926 61 D HN 0.316 nan 8.370 nan 0.000 0.520 62 S N -0.603 115.143 115.700 0.077 0.000 2.733 62 S HA 0.053 4.524 4.470 0.000 0.000 0.247 62 S C 1.036 175.707 174.600 0.118 0.000 1.043 62 S CA -0.616 57.706 58.200 0.202 0.000 1.066 62 S CB -0.713 62.656 63.200 0.281 0.000 1.045 62 S HN 0.285 nan 8.310 nan 0.000 0.586 63 c N 2.164 120.768 118.600 0.007 0.000 2.656 63 c HA 0.662 5.232 4.570 0.000 0.000 0.391 63 c C 0.662 174.686 174.090 -0.109 0.000 1.300 63 c CA -1.240 55.077 56.329 -0.020 0.000 2.302 63 c CB -0.840 41.654 42.510 -0.025 0.000 2.655 63 c HN 0.434 nan 8.230 nan 0.000 0.656 64 I N 4.351 124.877 120.570 -0.073 0.000 2.460 64 I HA 0.246 4.416 4.170 0.000 0.000 0.297 64 I C 0.903 176.946 176.117 -0.124 0.000 1.139 64 I CA 0.961 62.217 61.300 -0.074 0.000 1.340 64 I CB -1.345 36.674 38.000 0.032 0.000 1.444 64 I HN 1.002 nan 8.210 nan 0.000 0.557 65 S N 3.972 119.515 115.700 -0.261 0.000 2.627 65 S HA 0.434 4.905 4.470 0.000 0.000 0.283 65 S C 0.880 175.198 174.600 -0.470 0.000 1.127 65 S CA -0.716 57.093 58.200 -0.651 0.000 0.863 65 S CB 2.135 65.103 63.200 -0.387 0.000 1.121 65 S HN 0.608 nan 8.310 nan 0.000 0.479 66 E N 1.145 120.927 120.200 -0.697 0.000 2.130 66 E HA -0.247 4.103 4.350 0.000 0.000 0.196 66 E C 1.634 178.226 176.600 -0.013 0.000 0.998 66 E CA 1.182 57.556 56.400 -0.044 0.000 0.806 66 E CB -0.280 29.434 29.700 0.023 0.000 0.738 66 E HN 0.666 nan 8.360 nan 0.000 0.459 67 K N 0.389 120.712 120.400 -0.128 0.000 2.097 67 K HA -0.140 4.180 4.320 0.000 0.000 0.205 67 K C 2.225 178.734 176.600 -0.152 0.000 1.050 67 K CA 0.934 57.143 56.287 -0.131 0.000 0.938 67 K CB -0.112 32.309 32.500 -0.132 0.000 0.718 67 K HN 0.160 nan 8.250 nan 0.000 0.442 68 L N 0.618 121.713 121.223 -0.213 0.000 2.012 68 L HA -0.153 4.188 4.340 0.000 0.000 0.210 68 L C 1.810 178.424 176.870 -0.427 0.000 1.073 68 L CA 1.796 56.396 54.840 -0.400 0.000 0.748 68 L CB -0.495 41.179 42.059 -0.641 0.000 0.891 68 L HN 0.109 nan 8.230 nan 0.000 0.431 69 F N -1.367 118.496 119.950 -0.145 0.000 2.234 69 F HA -0.102 4.425 4.527 0.000 0.000 0.296 69 F C 2.362 178.109 175.800 -0.088 0.000 1.089 69 F CA 1.167 59.110 58.000 -0.096 0.000 1.343 69 F CB -0.537 38.488 39.000 0.042 0.000 1.040 69 F HN 0.001 nan 8.300 nan 0.000 0.498 70 M N -0.147 119.494 119.600 0.068 0.000 2.108 70 M HA -0.240 4.240 4.480 0.000 0.000 0.261 70 M C 2.058 178.378 176.300 0.033 0.000 1.066 70 M CA 1.786 57.090 55.300 0.008 0.000 1.107 70 M CB -0.530 31.890 32.600 -0.300 0.000 1.356 70 M HN 0.138 nan 8.290 nan 0.000 0.406 71 E N -0.185 119.967 120.200 -0.080 0.000 2.077 71 E HA -0.181 4.169 4.350 0.000 0.000 0.193 71 E C 2.072 178.583 176.600 -0.148 0.000 0.989 71 E CA 1.162 57.500 56.400 -0.103 0.000 0.800 71 E CB 0.008 29.621 29.700 -0.146 0.000 0.746 71 E HN 0.414 nan 8.360 nan 0.000 0.452 72 M N 0.025 119.463 119.600 -0.270 0.000 2.175 72 M HA -0.072 4.408 4.480 0.000 0.000 0.264 72 M C 2.428 178.583 176.300 -0.242 0.000 1.063 72 M CA 1.102 56.148 55.300 -0.423 0.000 1.119 72 M CB -0.966 31.114 32.600 -0.866 0.000 1.377 72 M HN 0.103 nan 8.290 nan 0.000 0.415 73 A N 0.279 123.048 122.820 -0.085 0.000 1.933 73 A HA -0.173 4.147 4.320 0.000 0.000 0.218 73 A C 2.084 179.678 177.584 0.017 0.000 1.175 73 A CA 1.723 53.767 52.037 0.012 0.000 0.628 73 A CB -0.668 18.405 19.000 0.121 0.000 0.814 73 A HN 0.565 nan 8.150 nan 0.000 0.444 74 E N -0.208 120.016 120.200 0.040 0.000 2.077 74 E HA -0.129 4.221 4.350 0.000 0.000 0.193 74 E C 1.883 178.495 176.600 0.020 0.000 0.989 74 E CA 1.204 57.623 56.400 0.033 0.000 0.800 74 E CB -0.257 29.477 29.700 0.057 0.000 0.746 74 E HN 0.622 nan 8.360 nan 0.000 0.452 75 L N 0.103 121.325 121.223 -0.002 0.000 2.156 75 L HA -0.092 4.248 4.340 0.000 0.000 0.208 75 L C 2.444 179.417 176.870 0.170 0.000 1.095 75 L CA 0.632 55.499 54.840 0.045 0.000 0.770 75 L CB -0.199 41.851 42.059 -0.015 0.000 0.914 75 L HN 0.206 nan 8.230 nan 0.000 0.439 76 M N -1.017 118.648 119.600 0.108 0.000 2.149 76 M HA -0.197 4.283 4.480 0.000 0.000 0.261 76 M C 2.163 178.606 176.300 0.237 0.000 1.064 76 M CA 1.407 56.850 55.300 0.238 0.000 1.102 76 M CB -0.247 32.412 32.600 0.100 0.000 1.369 76 M HN 0.098 nan 8.290 nan 0.000 0.408 77 V N -0.319 119.666 119.914 0.119 0.000 2.256 77 V HA -0.196 3.924 4.120 0.000 0.000 0.240 77 V C 2.393 178.519 176.094 0.053 0.000 1.036 77 V CA 2.082 64.425 62.300 0.072 0.000 1.008 77 V CB -0.906 30.931 31.823 0.024 0.000 0.648 77 V HN 0.570 nan 8.190 nan 0.000 0.453 78 S N -0.204 115.522 115.700 0.043 0.000 2.442 78 S HA -0.128 4.342 4.470 0.000 0.000 0.236 78 S C 1.415 176.013 174.600 -0.002 0.000 1.007 78 S CA 1.191 59.400 58.200 0.016 0.000 0.965 78 S CB -0.256 62.952 63.200 0.013 0.000 0.773 78 S HN 0.626 nan 8.310 nan 0.000 0.504 79 E N 0.493 120.702 120.200 0.016 0.000 2.501 79 E HA 0.300 4.650 4.350 0.000 0.000 0.200 79 E C 1.130 177.519 176.600 -0.353 0.000 1.016 79 E CA 0.399 56.742 56.400 -0.094 0.000 0.921 79 E CB 0.362 30.086 29.700 0.040 0.000 1.034 79 E HN 0.653 nan 8.360 nan 0.000 0.468 80 G N 0.718 109.386 108.800 -0.219 0.000 2.175 80 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 80 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 80 G C 0.808 175.587 174.900 -0.201 0.000 0.982 80 G CA 0.235 45.191 45.100 -0.240 0.000 0.641 80 G HN 0.331 nan 8.290 nan 0.000 0.527 81 W N 0.613 121.957 121.300 0.073 0.000 2.381 81 W HA 0.123 4.783 4.660 0.000 0.000 0.301 81 W C 2.581 179.240 176.519 0.235 0.000 1.205 81 W CA 1.559 58.996 57.345 0.154 0.000 1.285 81 W CB -0.190 29.301 29.460 0.051 0.000 1.133 81 W HN 0.352 nan 8.180 nan 0.000 0.521 82 K N 0.673 121.280 120.400 0.345 0.000 2.009 82 K HA -0.219 4.101 4.320 0.000 0.000 0.210 82 K C 1.542 178.232 176.600 0.150 0.000 1.049 82 K CA 2.146 58.569 56.287 0.226 0.000 0.929 82 K CB -0.395 32.191 32.500 0.143 0.000 0.714 82 K HN -0.059 nan 8.250 nan 0.000 0.440 83 D N 0.371 120.828 120.400 0.096 0.000 2.133 83 D HA -0.171 4.469 4.640 0.000 0.000 0.195 83 D C 1.714 178.043 176.300 0.050 0.000 0.997 83 D CA 1.488 55.516 54.000 0.046 0.000 0.840 83 D CB -0.264 40.539 40.800 0.005 0.000 0.947 83 D HN 0.406 nan 8.370 nan 0.000 0.452 84 A N -0.545 122.330 122.820 0.091 0.000 2.067 84 A HA 0.247 4.567 4.320 0.000 0.000 0.219 84 A C 1.873 179.471 177.584 0.023 0.000 1.158 84 A CA 1.844 53.936 52.037 0.092 0.000 0.661 84 A CB -0.136 18.995 19.000 0.218 0.000 0.801 84 A HN 0.351 nan 8.150 nan 0.000 0.452 85 G N -3.399 105.436 108.800 0.058 0.000 2.205 85 G HA2 -0.173 3.787 3.960 0.000 0.000 0.180 85 G HA3 -0.173 3.787 3.960 0.000 0.000 0.180 85 G C -0.149 174.734 174.900 -0.030 0.000 1.004 85 G CA -0.141 44.943 45.100 -0.027 0.000 0.670 85 G HN 0.327 nan 8.290 nan 0.000 0.496 86 Y N 2.115 122.523 120.300 0.179 0.000 2.584 86 Y HA 0.413 4.963 4.550 -0.000 0.000 0.351 86 Y C 1.556 177.587 175.900 0.218 0.000 1.030 86 Y CA 0.675 58.906 58.100 0.218 0.000 1.332 86 Y CB 0.578 39.216 38.460 0.297 0.000 1.148 86 Y HN 0.520 nan 8.280 nan 0.000 0.528 87 E N 0.627 121.030 120.200 0.339 0.000 2.474 87 E HA 0.072 4.422 4.350 0.000 0.000 0.215 87 E C -0.804 175.885 176.600 0.148 0.000 0.867 87 E CA -0.201 56.320 56.400 0.201 0.000 1.135 87 E CB 0.164 29.911 29.700 0.078 0.000 1.147 87 E HN 0.461 nan 8.360 nan 0.000 0.534 88 Y N 1.765 122.248 120.300 0.305 0.000 2.359 88 Y HA 0.307 4.857 4.550 0.000 0.000 0.334 88 Y C -0.260 175.878 175.900 0.396 0.000 1.058 88 Y CA -1.047 57.262 58.100 0.348 0.000 1.244 88 Y CB 1.151 39.877 38.460 0.442 0.000 1.187 88 Y HN 0.082 nan 8.280 nan 0.000 0.510 89 L N 5.186 126.660 121.223 0.418 0.000 2.294 89 L HA 0.560 4.900 4.340 0.000 0.000 0.283 89 L C -1.316 175.812 176.870 0.430 0.000 1.015 89 L CA -0.864 54.242 54.840 0.444 0.000 0.831 89 L CB 0.258 42.493 42.059 0.294 0.000 1.217 89 L HN 0.695 nan 8.230 nan 0.000 0.420 90 C N 5.980 125.601 119.300 0.536 0.000 2.340 90 C HA 0.548 5.008 4.460 0.000 0.000 0.323 90 C C 0.327 175.561 174.990 0.406 0.000 1.260 90 C CA -1.185 58.026 59.018 0.323 0.000 1.464 90 C CB 0.590 28.417 27.740 0.145 0.000 2.156 90 C HN 0.728 nan 8.230 nan 0.000 0.476 91 I N 3.357 124.022 120.570 0.159 0.000 2.416 91 I HA 0.153 4.323 4.170 0.000 0.000 0.288 91 I C 0.806 177.090 176.117 0.278 0.000 1.051 91 I CA 0.691 62.111 61.300 0.201 0.000 1.375 91 I CB 0.250 38.030 38.000 -0.367 0.000 1.407 91 I HN 0.696 nan 8.210 nan 0.000 0.516 92 D N 4.222 124.834 120.400 0.354 0.000 2.511 92 D HA 0.061 4.701 4.640 0.000 0.000 0.283 92 D C -0.278 176.100 176.300 0.129 0.000 1.198 92 D CA -0.426 53.614 54.000 0.066 0.000 1.097 92 D CB 0.864 41.482 40.800 -0.304 0.000 1.160 92 D HN 0.403 nan 8.370 nan 0.000 0.589 93 D N -0.922 119.147 120.400 -0.553 0.000 2.364 93 D HA -0.024 4.616 4.640 0.000 0.000 0.236 93 D C 0.160 176.556 176.300 0.159 0.000 1.221 93 D CA 0.261 53.918 54.000 -0.570 0.000 0.891 93 D CB 0.299 40.563 40.800 -0.894 0.000 1.190 93 D HN 0.518 nan 8.370 nan 0.000 0.449 94 c N 1.723 120.284 118.600 -0.065 0.000 4.584 94 c HA -0.113 4.457 4.570 0.000 0.000 0.288 94 c C 1.525 175.548 174.090 -0.112 0.000 1.284 94 c CA 0.048 56.237 56.329 -0.234 0.000 2.038 94 c CB -2.419 40.221 42.510 0.216 0.000 1.246 94 c HN 0.775 nan 8.230 nan 0.000 0.765 95 W N -0.959 120.256 121.300 -0.142 0.000 2.872 95 W HA 0.440 5.100 4.660 0.000 0.000 0.266 95 W C 0.691 177.078 176.519 -0.219 0.000 1.276 95 W CA -0.218 57.050 57.345 -0.128 0.000 1.471 95 W CB -0.722 28.516 29.460 -0.370 0.000 1.071 95 W HN 0.337 nan 8.180 nan 0.000 0.619 96 M N 2.004 120.927 119.600 -1.129 0.000 2.242 96 M HA 0.385 4.865 4.480 0.000 0.000 0.344 96 M C 0.773 176.804 176.300 -0.448 0.000 1.140 96 M CA -0.038 54.645 55.300 -1.027 0.000 1.160 96 M CB 0.929 32.898 32.600 -1.053 0.000 1.491 96 M HN -0.093 nan 8.290 nan 0.000 0.459 97 A N 3.172 125.886 122.820 -0.176 0.000 2.406 97 A HA 0.302 4.622 4.320 0.000 0.000 0.243 97 A C -1.738 175.892 177.584 0.076 0.000 1.082 97 A CA -1.197 50.839 52.037 -0.001 0.000 0.786 97 A CB -0.539 18.480 19.000 0.032 0.000 1.029 97 A HN 0.661 nan 8.150 nan 0.000 0.495 98 P HA -0.054 nan 4.420 nan 0.000 0.220 98 P C -0.004 177.321 177.300 0.042 0.000 1.148 98 P CA 1.208 64.397 63.100 0.149 0.000 0.803 98 P CB 0.206 31.954 31.700 0.081 0.000 0.782 99 Q N -0.498 119.310 119.800 0.013 0.000 2.348 99 Q HA 0.355 4.695 4.340 0.000 0.000 0.271 99 Q C 0.087 176.061 176.000 -0.044 0.000 1.067 99 Q CA -0.760 55.030 55.803 -0.023 0.000 0.839 99 Q CB 2.106 30.837 28.738 -0.012 0.000 1.354 99 Q HN 0.091 nan 8.270 nan 0.000 0.447 100 R N 1.000 121.447 120.500 -0.088 0.000 2.679 100 R HA 0.070 4.410 4.340 0.000 0.000 0.269 100 R C 0.243 176.516 176.300 -0.045 0.000 1.076 100 R CA -0.225 55.812 56.100 -0.105 0.000 1.160 100 R CB 0.312 30.483 30.300 -0.214 0.000 1.054 100 R HN 0.661 nan 8.270 nan 0.000 0.507 101 D N -0.274 120.113 120.400 -0.022 0.000 2.414 101 D HA -0.046 4.594 4.640 0.000 0.000 0.259 101 D C 0.795 177.095 176.300 0.001 0.000 1.269 101 D CA -0.266 53.737 54.000 0.004 0.000 1.028 101 D CB 0.253 41.070 40.800 0.028 0.000 1.093 101 D HN 0.404 nan 8.370 nan 0.000 0.545 102 S N -1.018 114.688 115.700 0.011 0.000 2.399 102 S HA -0.178 4.292 4.470 0.000 0.000 0.231 102 S C 1.131 175.739 174.600 0.013 0.000 1.022 102 S CA 0.695 58.902 58.200 0.011 0.000 0.983 102 S CB -0.450 62.758 63.200 0.012 0.000 0.803 102 S HN 0.527 nan 8.310 nan 0.000 0.480 103 E N 1.111 121.318 120.200 0.011 0.000 2.476 103 E HA 0.232 4.582 4.350 0.000 0.000 0.191 103 E C 1.267 177.878 176.600 0.018 0.000 1.064 103 E CA 0.489 56.895 56.400 0.009 0.000 0.866 103 E CB -0.297 29.404 29.700 0.002 0.000 0.952 103 E HN 0.727 nan 8.360 nan 0.000 0.492 104 G N 2.099 110.913 108.800 0.022 0.000 2.136 104 G HA2 -0.322 3.638 3.960 0.000 0.000 0.242 104 G HA3 -0.322 3.638 3.960 0.000 0.000 0.242 104 G C 0.197 175.060 174.900 -0.062 0.000 0.989 104 G CA 0.068 45.198 45.100 0.050 0.000 0.682 104 G HN 0.217 nan 8.290 nan 0.000 0.522 105 R N -0.584 119.873 120.500 -0.072 0.000 2.457 105 R HA 0.623 4.963 4.340 0.000 0.000 0.284 105 R C 0.763 177.007 176.300 -0.094 0.000 1.024 105 R CA -0.848 55.187 56.100 -0.108 0.000 1.025 105 R CB 1.017 31.273 30.300 -0.073 0.000 1.063 105 R HN 0.212 nan 8.270 nan 0.000 0.493 106 L N 2.732 123.900 121.223 -0.092 0.000 2.453 106 L HA 0.018 4.358 4.340 0.000 0.000 0.272 106 L C 0.346 177.342 176.870 0.211 0.000 1.182 106 L CA 0.544 55.393 54.840 0.016 0.000 0.858 106 L CB 0.210 42.338 42.059 0.115 0.000 1.120 106 L HN 0.401 nan 8.230 nan 0.000 0.474 107 Q N 2.271 122.162 119.800 0.151 0.000 2.342 107 Q HA 0.629 4.970 4.340 0.000 0.000 0.267 107 Q C -0.448 175.686 176.000 0.224 0.000 1.038 107 Q CA -0.944 55.004 55.803 0.243 0.000 0.832 107 Q CB 2.113 30.928 28.738 0.127 0.000 1.323 107 Q HN 0.738 nan 8.270 nan 0.000 0.448 108 A N 1.873 124.901 122.820 0.346 0.000 2.483 108 A HA -0.018 4.302 4.320 0.000 0.000 0.238 108 A C 0.041 177.729 177.584 0.173 0.000 1.070 108 A CA -0.167 52.036 52.037 0.276 0.000 0.770 108 A CB 0.157 19.206 19.000 0.080 0.000 1.008 108 A HN 0.803 nan 8.150 nan 0.000 0.497 109 D N 2.630 123.152 120.400 0.203 0.000 2.450 109 D HA 0.053 4.693 4.640 0.000 0.000 0.247 109 D C -1.413 175.013 176.300 0.211 0.000 1.162 109 D CA -1.070 53.045 54.000 0.192 0.000 0.879 109 D CB 0.978 41.906 40.800 0.212 0.000 1.163 109 D HN 0.227 nan 8.370 nan 0.000 0.472 110 P HA -0.122 nan 4.420 nan 0.000 0.220 110 P C 1.197 178.517 177.300 0.034 0.000 1.152 110 P CA 0.906 64.050 63.100 0.074 0.000 0.812 110 P CB 0.213 31.941 31.700 0.047 0.000 0.792 111 Q N 0.004 119.821 119.800 0.029 0.000 2.269 111 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 111 Q C 1.935 177.904 176.000 -0.052 0.000 0.946 111 Q CA 0.922 56.716 55.803 -0.014 0.000 0.877 111 Q CB -0.514 28.220 28.738 -0.006 0.000 0.963 111 Q HN 0.287 nan 8.270 nan 0.000 0.472 112 R N -0.635 119.839 120.500 -0.044 0.000 2.189 112 R HA 0.196 4.536 4.340 0.000 0.000 0.203 112 R C 0.065 176.060 176.300 -0.509 0.000 1.012 112 R CA 0.397 56.357 56.100 -0.234 0.000 1.015 112 R CB 0.415 30.595 30.300 -0.200 0.000 0.938 112 R HN 0.119 nan 8.270 nan 0.000 0.472 113 F N 0.948 120.899 119.950 0.001 0.000 2.597 113 F HA 0.302 4.829 4.527 0.000 0.000 0.336 113 F C -1.690 174.076 175.800 -0.057 0.000 1.432 113 F CA -2.097 55.895 58.000 -0.014 0.000 1.120 113 F CB 1.466 40.465 39.000 -0.002 0.000 1.253 113 F HN -0.151 nan 8.300 nan 0.000 0.546 114 P HA -0.169 nan 4.420 nan 0.000 0.221 114 P C 0.685 177.842 177.300 -0.237 0.000 1.145 114 P CA 1.712 64.717 63.100 -0.158 0.000 0.795 114 P CB 0.060 31.584 31.700 -0.293 0.000 0.775 115 H N -1.235 117.843 119.070 0.013 0.000 2.551 115 H HA 0.385 4.941 4.556 0.000 0.000 0.271 115 H C 1.165 176.471 175.328 -0.035 0.000 0.984 115 H CA 0.496 56.537 56.048 -0.012 0.000 1.164 115 H CB -0.054 29.688 29.762 -0.032 0.000 1.437 115 H HN 0.189 nan 8.280 nan 0.000 0.550 116 G N 0.553 109.384 108.800 0.052 0.000 2.758 116 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 116 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 116 G C 0.464 175.204 174.900 -0.267 0.000 1.389 116 G CA -0.288 44.748 45.100 -0.107 0.000 0.845 116 G HN 0.106 nan 8.290 nan 0.000 0.572 117 I N 0.645 120.826 120.570 -0.649 0.000 2.394 117 I HA -0.053 4.117 4.170 0.000 0.000 0.251 117 I C 2.822 178.585 176.117 -0.591 0.000 1.136 117 I CA 1.801 62.612 61.300 -0.815 0.000 1.425 117 I CB -1.062 36.050 38.000 -1.480 0.000 1.079 117 I HN 0.747 nan 8.210 nan 0.000 0.425 118 R N 0.936 121.090 120.500 -0.576 0.000 2.080 118 R HA -0.202 4.138 4.340 0.000 0.000 0.236 118 R C 2.249 178.483 176.300 -0.111 0.000 1.137 118 R CA 1.654 57.627 56.100 -0.211 0.000 0.943 118 R CB -0.082 30.188 30.300 -0.049 0.000 0.846 118 R HN 0.443 nan 8.270 nan 0.000 0.431 119 Q N 0.068 119.812 119.800 -0.094 0.000 2.170 119 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 119 Q C 2.143 178.120 176.000 -0.038 0.000 0.976 119 Q CA 1.154 56.934 55.803 -0.037 0.000 0.858 119 Q CB -0.078 28.650 28.738 -0.017 0.000 0.907 119 Q HN 0.256 nan 8.270 nan 0.000 0.433 120 L N 0.695 121.865 121.223 -0.089 0.000 2.005 120 L HA -0.097 4.243 4.340 0.000 0.000 0.207 120 L C 2.224 179.041 176.870 -0.088 0.000 1.072 120 L CA 2.094 56.893 54.840 -0.068 0.000 0.744 120 L CB -0.895 41.093 42.059 -0.117 0.000 0.895 120 L HN 0.094 nan 8.230 nan 0.000 0.433 121 A N -0.284 122.419 122.820 -0.196 0.000 1.892 121 A HA -0.312 4.008 4.320 0.000 0.000 0.218 121 A C 2.109 179.439 177.584 -0.422 0.000 1.188 121 A CA 2.408 54.232 52.037 -0.354 0.000 0.631 121 A CB -1.216 17.622 19.000 -0.271 0.000 0.822 121 A HN 0.721 nan 8.150 nan 0.000 0.447 122 N N -2.095 116.525 118.700 -0.132 0.000 2.069 122 N HA -0.219 4.521 4.740 0.000 0.000 0.191 122 N C 1.775 177.305 175.510 0.034 0.000 1.031 122 N CA 1.648 54.703 53.050 0.009 0.000 0.852 122 N CB -0.346 38.176 38.487 0.058 0.000 1.018 122 N HN 0.627 nan 8.380 nan 0.000 0.423 123 Y N 1.676 121.929 120.300 -0.078 0.000 2.145 123 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 123 Y C 2.182 178.055 175.900 -0.045 0.000 1.145 123 Y CA 1.135 59.203 58.100 -0.052 0.000 1.148 123 Y CB -0.401 38.025 38.460 -0.058 0.000 0.981 123 Y HN -0.168 nan 8.280 nan 0.000 0.507 124 V N -0.038 119.888 119.914 0.019 0.000 2.343 124 V HA -0.352 3.768 4.120 0.000 0.000 0.247 124 V C 2.051 178.127 176.094 -0.031 0.000 1.051 124 V CA 2.484 64.762 62.300 -0.037 0.000 1.036 124 V CB -0.795 31.002 31.823 -0.043 0.000 0.654 124 V HN 0.544 nan 8.190 nan 0.000 0.451 125 H N 0.117 119.169 119.070 -0.029 0.000 2.389 125 H HA -0.115 4.441 4.556 0.000 0.000 0.299 125 H C 2.445 177.731 175.328 -0.070 0.000 1.081 125 H CA 1.276 57.300 56.048 -0.039 0.000 1.345 125 H CB 0.005 29.759 29.762 -0.013 0.000 1.393 125 H HN 0.581 nan 8.280 nan 0.000 0.520 126 S N 0.574 116.280 115.700 0.011 0.000 2.507 126 S HA -0.069 4.401 4.470 0.000 0.000 0.235 126 S C 1.568 176.092 174.600 -0.128 0.000 0.988 126 S CA 0.710 58.866 58.200 -0.074 0.000 0.944 126 S CB 0.067 63.188 63.200 -0.133 0.000 0.762 126 S HN 0.240 nan 8.310 nan 0.000 0.526 127 K N 0.479 120.793 120.400 -0.143 0.000 2.367 127 K HA 0.282 4.602 4.320 0.000 0.000 0.194 127 K C 1.394 177.968 176.600 -0.044 0.000 1.027 127 K CA 0.632 56.846 56.287 -0.121 0.000 1.075 127 K CB -0.044 32.366 32.500 -0.150 0.000 0.845 127 K HN 0.573 nan 8.250 nan 0.000 0.529 128 G N 1.506 110.296 108.800 -0.017 0.000 2.141 128 G HA2 -0.234 3.726 3.960 0.000 0.000 0.231 128 G HA3 -0.234 3.726 3.960 0.000 0.000 0.231 128 G C 0.035 174.941 174.900 0.010 0.000 0.984 128 G CA 0.003 45.102 45.100 -0.002 0.000 0.660 128 G HN 0.179 nan 8.290 nan 0.000 0.525 129 L N -0.663 120.577 121.223 0.028 0.000 2.376 129 L HA 0.736 5.076 4.340 0.000 0.000 0.267 129 L C 0.645 177.543 176.870 0.046 0.000 1.035 129 L CA -1.069 53.788 54.840 0.027 0.000 0.800 129 L CB 1.314 43.402 42.059 0.048 0.000 1.290 129 L HN -0.006 nan 8.230 nan 0.000 0.462 130 K N 0.849 121.215 120.400 -0.057 0.000 2.267 130 K HA 0.574 4.894 4.320 0.000 0.000 0.246 130 K C -1.460 175.154 176.600 0.024 0.000 0.954 130 K CA -0.873 55.368 56.287 -0.076 0.000 0.824 130 K CB 2.376 34.546 32.500 -0.551 0.000 1.167 130 K HN 0.162 nan 8.250 nan 0.000 0.431 131 L N 1.293 122.570 121.223 0.092 0.000 2.296 131 L HA 0.497 4.837 4.340 0.000 0.000 0.286 131 L C -0.237 176.722 176.870 0.149 0.000 1.023 131 L CA 0.190 55.076 54.840 0.077 0.000 0.812 131 L CB 1.311 43.333 42.059 -0.062 0.000 1.223 131 L HN 0.726 nan 8.230 nan 0.000 0.421 132 G N 4.880 113.782 108.800 0.170 0.000 2.434 132 G HA2 0.657 4.617 3.960 0.000 0.000 0.330 132 G HA3 0.657 4.617 3.960 0.000 0.000 0.330 132 G C -1.287 173.573 174.900 -0.066 0.000 1.155 132 G CA -0.429 44.738 45.100 0.112 0.000 0.917 132 G HN 0.753 nan 8.290 nan 0.000 0.493 133 I N -0.964 119.518 120.570 -0.147 0.000 3.195 133 I HA 0.606 4.776 4.170 0.000 0.000 0.313 133 I C -1.888 174.182 176.117 -0.077 0.000 1.237 133 I CA -1.367 59.765 61.300 -0.279 0.000 0.963 133 I CB 2.617 40.264 38.000 -0.589 0.000 1.278 133 I HN 0.555 nan 8.210 nan 0.000 0.460 134 Y N 4.314 124.610 120.300 -0.006 0.000 2.429 134 Y HA 0.842 5.392 4.550 0.000 0.000 0.342 134 Y C -0.610 175.559 175.900 0.449 0.000 1.004 134 Y CA -0.169 58.066 58.100 0.226 0.000 1.075 134 Y CB 1.625 40.247 38.460 0.269 0.000 1.214 134 Y HN 0.701 nan 8.280 nan 0.000 0.455 135 A N 4.100 126.886 122.820 -0.057 0.000 2.529 135 A HA 0.553 4.873 4.320 0.000 0.000 0.296 135 A C -2.034 175.414 177.584 -0.227 0.000 1.205 135 A CA -0.735 51.431 52.037 0.215 0.000 0.671 135 A CB 1.806 21.203 19.000 0.661 0.000 1.301 135 A HN 0.696 nan 8.150 nan 0.000 0.450 136 D N -0.674 119.660 120.400 -0.110 0.000 2.819 136 D HA 0.321 4.961 4.640 0.000 0.000 0.232 136 D C 0.294 176.160 176.300 -0.723 0.000 1.160 136 D CA -0.308 53.390 54.000 -0.505 0.000 0.858 136 D CB 2.561 43.274 40.800 -0.144 0.000 1.610 136 D HN 0.297 nan 8.370 nan 0.000 0.481 137 V N 3.040 122.264 119.914 -1.151 0.000 2.626 137 V HA 0.098 4.218 4.120 0.000 0.000 0.252 137 V C 1.086 177.100 176.094 -0.132 0.000 1.067 137 V CA 2.117 63.922 62.300 -0.826 0.000 1.081 137 V CB -0.142 31.024 31.823 -1.096 0.000 0.686 137 V HN 0.561 nan 8.190 nan 0.000 0.468 138 G N -1.193 107.504 108.800 -0.171 0.000 2.606 138 G HA2 0.146 4.106 3.960 0.000 0.000 0.262 138 G HA3 0.146 4.106 3.960 0.000 0.000 0.262 138 G C 0.544 175.461 174.900 0.028 0.000 1.394 138 G CA 0.063 45.123 45.100 -0.067 0.000 1.044 138 G HN 0.241 nan 8.290 nan 0.000 0.553 139 N N -0.317 118.381 118.700 -0.004 0.000 2.331 139 N HA 0.018 4.758 4.740 0.000 0.000 0.180 139 N C 0.446 175.939 175.510 -0.027 0.000 1.019 139 N CA 0.968 54.026 53.050 0.014 0.000 0.881 139 N CB 0.166 38.624 38.487 -0.047 0.000 0.972 139 N HN 0.328 nan 8.380 nan 0.000 0.435 140 K N -0.172 120.210 120.400 -0.031 0.000 2.482 140 K HA 0.236 4.556 4.320 0.000 0.000 0.257 140 K C -0.352 176.339 176.600 0.153 0.000 0.969 140 K CA -0.590 55.660 56.287 -0.062 0.000 0.842 140 K CB 2.188 34.416 32.500 -0.452 0.000 1.359 140 K HN -0.054 nan 8.250 nan 0.000 0.441 141 T N -2.481 112.188 114.554 0.191 0.000 2.828 141 T HA 0.081 4.431 4.350 0.000 0.000 0.290 141 T C 1.479 176.396 174.700 0.362 0.000 1.019 141 T CA -0.638 61.650 62.100 0.313 0.000 1.031 141 T CB 0.617 69.737 68.868 0.420 0.000 1.001 141 T HN 0.686 nan 8.240 nan 0.000 0.531 142 c N 1.221 120.002 118.600 0.301 0.000 2.403 142 c HA 0.011 4.581 4.570 0.000 0.000 0.277 142 c C 3.249 177.500 174.090 0.268 0.000 1.248 142 c CA 0.926 57.398 56.329 0.238 0.000 1.762 142 c CB -2.013 40.554 42.510 0.095 0.000 2.014 142 c HN 1.020 nan 8.230 nan 0.000 0.486 143 A N -0.705 122.251 122.820 0.227 0.000 2.119 143 A HA 0.383 4.703 4.320 0.000 0.000 0.217 143 A C 1.905 179.548 177.584 0.098 0.000 1.153 143 A CA 1.663 53.850 52.037 0.250 0.000 0.692 143 A CB -0.625 18.616 19.000 0.403 0.000 0.799 143 A HN 1.322 nan 8.150 nan 0.000 0.458 144 G N -2.829 106.009 108.800 0.064 0.000 2.192 144 G HA2 -0.160 3.800 3.960 0.000 0.000 0.193 144 G HA3 -0.160 3.800 3.960 0.000 0.000 0.193 144 G C 0.022 174.721 174.900 -0.335 0.000 0.999 144 G CA -0.097 44.890 45.100 -0.189 0.000 0.659 144 G HN 0.261 nan 8.290 nan 0.000 0.503 145 F N 1.258 121.190 119.950 -0.030 0.000 2.390 145 F HA 0.533 5.060 4.527 0.000 0.000 0.307 145 F C -1.534 174.217 175.800 -0.081 0.000 1.227 145 F CA -2.113 55.844 58.000 -0.071 0.000 1.179 145 F CB 0.206 39.146 39.000 -0.101 0.000 1.280 145 F HN -0.191 nan 8.300 nan 0.000 0.548 146 P HA 0.083 nan 4.420 nan 0.000 0.261 146 P C -0.177 177.136 177.300 0.020 0.000 1.183 146 P CA 0.146 63.236 63.100 -0.016 0.000 0.761 146 P CB 0.142 31.791 31.700 -0.085 0.000 0.785 147 G N 1.504 110.313 108.800 0.016 0.000 2.528 147 G HA2 0.270 4.230 3.960 0.000 0.000 0.289 147 G HA3 0.270 4.230 3.960 0.000 0.000 0.289 147 G C 0.555 175.494 174.900 0.064 0.000 1.192 147 G CA -0.452 44.683 45.100 0.058 0.000 0.921 147 G HN 0.347 nan 8.290 nan 0.000 0.512 148 S N -0.646 115.132 115.700 0.129 0.000 2.556 148 S HA 0.114 4.584 4.470 0.000 0.000 0.216 148 S C 0.333 174.865 174.600 -0.114 0.000 0.970 148 S CA -0.546 57.738 58.200 0.140 0.000 0.912 148 S CB -0.179 63.272 63.200 0.417 0.000 0.790 148 S HN 0.451 nan 8.310 nan 0.000 0.504 149 F N 2.866 122.683 119.950 -0.222 0.000 2.578 149 F HA 0.427 4.954 4.527 0.000 0.000 0.381 149 F C 1.302 176.868 175.800 -0.389 0.000 1.069 149 F CA 0.863 58.581 58.000 -0.469 0.000 1.231 149 F CB -0.102 38.795 39.000 -0.172 0.000 1.086 149 F HN 0.273 nan 8.300 nan 0.000 0.564 150 G N 4.569 112.512 108.800 -1.428 0.000 2.175 150 G HA2 -0.344 3.616 3.960 0.000 0.000 0.244 150 G HA3 -0.344 3.616 3.960 0.000 0.000 0.244 150 G C -0.024 174.245 174.900 -1.051 0.000 0.982 150 G CA 0.351 44.747 45.100 -1.175 0.000 0.641 150 G HN 0.749 nan 8.290 nan 0.000 0.527 151 Y N -0.757 119.149 120.300 -0.657 0.000 2.742 151 Y HA 0.428 4.978 4.550 0.000 0.000 0.248 151 Y C 1.729 177.453 175.900 -0.293 0.000 1.132 151 Y CA -0.793 57.079 58.100 -0.380 0.000 1.142 151 Y CB 0.086 38.395 38.460 -0.253 0.000 1.222 151 Y HN 0.163 nan 8.280 nan 0.000 0.575 152 Y N 0.435 120.659 120.300 -0.126 0.000 2.145 152 Y HA -0.253 4.298 4.550 0.000 0.000 0.286 152 Y C 1.906 177.767 175.900 -0.066 0.000 1.145 152 Y CA 1.315 59.358 58.100 -0.094 0.000 1.148 152 Y CB -0.323 38.011 38.460 -0.209 0.000 0.981 152 Y HN 0.248 nan 8.280 nan 0.000 0.507 153 D N -0.139 120.315 120.400 0.090 0.000 2.117 153 D HA -0.134 4.506 4.640 0.000 0.000 0.198 153 D C 2.261 178.537 176.300 -0.041 0.000 0.982 153 D CA 1.371 55.398 54.000 0.046 0.000 0.828 153 D CB -0.222 40.611 40.800 0.055 0.000 0.967 153 D HN 0.337 nan 8.370 nan 0.000 0.464 154 I N 1.542 122.078 120.570 -0.057 0.000 2.179 154 I HA -0.238 3.932 4.170 0.000 0.000 0.242 154 I C 1.938 177.926 176.117 -0.215 0.000 1.088 154 I CA 1.070 62.310 61.300 -0.099 0.000 1.357 154 I CB -0.164 37.822 38.000 -0.023 0.000 1.051 154 I HN -0.164 nan 8.210 nan 0.000 0.409 155 D N 1.184 121.459 120.400 -0.208 0.000 2.117 155 D HA -0.135 4.505 4.640 0.000 0.000 0.197 155 D C 2.263 178.219 176.300 -0.573 0.000 0.987 155 D CA 1.502 55.224 54.000 -0.465 0.000 0.829 155 D CB -0.297 40.377 40.800 -0.210 0.000 0.961 155 D HN 0.322 nan 8.370 nan 0.000 0.460 156 A N 0.956 123.656 122.820 -0.200 0.000 1.873 156 A HA -0.301 4.019 4.320 0.000 0.000 0.218 156 A C 2.139 179.636 177.584 -0.144 0.000 1.193 156 A CA 1.958 53.941 52.037 -0.089 0.000 0.629 156 A CB -0.850 18.121 19.000 -0.048 0.000 0.826 156 A HN 0.248 nan 8.150 nan 0.000 0.447 157 Q N -1.104 118.588 119.800 -0.179 0.000 2.096 157 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 157 Q C 2.258 178.089 176.000 -0.282 0.000 0.982 157 Q CA 1.987 57.686 55.803 -0.173 0.000 0.850 157 Q CB -0.440 28.212 28.738 -0.144 0.000 0.901 157 Q HN 0.732 nan 8.270 nan 0.000 0.422 158 T N 0.751 115.006 114.554 -0.498 0.000 2.674 158 T HA -0.138 4.212 4.350 0.000 0.000 0.265 158 T C 1.415 175.606 174.700 -0.847 0.000 1.039 158 T CA 1.278 62.886 62.100 -0.819 0.000 1.150 158 T CB -0.332 67.871 68.868 -1.109 0.000 0.864 158 T HN 0.138 nan 8.240 nan 0.000 0.427 159 F N 2.024 121.712 119.950 -0.436 0.000 2.095 159 F HA 0.037 4.564 4.527 0.000 0.000 0.298 159 F C 2.772 178.545 175.800 -0.044 0.000 1.104 159 F CA 0.272 58.168 58.000 -0.173 0.000 1.232 159 F CB -1.574 37.393 39.000 -0.055 0.000 0.987 159 F HN 0.144 nan 8.300 nan 0.000 0.475 160 A N 0.147 123.035 122.820 0.113 0.000 1.884 160 A HA -0.332 3.988 4.320 0.000 0.000 0.219 160 A C 1.996 179.629 177.584 0.082 0.000 1.197 160 A CA 2.416 54.504 52.037 0.085 0.000 0.637 160 A CB -1.337 17.679 19.000 0.027 0.000 0.827 160 A HN 0.408 nan 8.150 nan 0.000 0.450 161 D N -1.845 118.555 120.400 -0.000 0.000 2.117 161 D HA -0.186 4.454 4.640 0.000 0.000 0.197 161 D C 1.625 178.042 176.300 0.196 0.000 0.987 161 D CA 1.293 55.316 54.000 0.038 0.000 0.829 161 D CB -0.246 40.523 40.800 -0.052 0.000 0.961 161 D HN 0.566 nan 8.370 nan 0.000 0.460 162 W N 0.415 121.758 121.300 0.072 0.000 2.421 162 W HA 0.211 4.871 4.660 0.000 0.000 0.270 162 W C 1.747 178.312 176.519 0.077 0.000 1.233 162 W CA 1.593 58.976 57.345 0.064 0.000 1.226 162 W CB -0.868 28.630 29.460 0.063 0.000 1.121 162 W HN 0.290 nan 8.180 nan 0.000 0.579 163 G N -0.391 108.609 108.800 0.334 0.000 2.140 163 G HA2 -0.214 3.746 3.960 0.000 0.000 0.211 163 G HA3 -0.214 3.746 3.960 0.000 0.000 0.211 163 G C -0.153 174.928 174.900 0.302 0.000 1.013 163 G CA -0.144 45.145 45.100 0.315 0.000 0.705 163 G HN -0.002 nan 8.290 nan 0.000 0.508 164 V N 0.718 120.791 119.914 0.265 0.000 2.655 164 V HA 0.226 4.346 4.120 0.000 0.000 0.300 164 V C 1.059 177.267 176.094 0.191 0.000 1.044 164 V CA 0.751 63.162 62.300 0.185 0.000 1.095 164 V CB 1.348 33.259 31.823 0.147 0.000 0.952 164 V HN 0.347 nan 8.190 nan 0.000 0.485 165 D N 2.983 123.505 120.400 0.203 0.000 2.417 165 D HA 0.265 4.905 4.640 0.000 0.000 0.207 165 D C 0.030 176.530 176.300 0.333 0.000 1.075 165 D CA 0.447 54.604 54.000 0.262 0.000 0.851 165 D CB 1.316 42.269 40.800 0.256 0.000 0.976 165 D HN 0.386 nan 8.370 nan 0.000 0.505 166 L N 0.542 121.909 121.223 0.240 0.000 2.545 166 L HA 0.386 4.726 4.340 0.000 0.000 0.258 166 L C -2.299 174.600 176.870 0.049 0.000 0.942 166 L CA -0.849 54.103 54.840 0.186 0.000 0.855 166 L CB 2.387 44.593 42.059 0.245 0.000 1.374 166 L HN -0.262 nan 8.230 nan 0.000 0.411 167 L N 4.243 125.497 121.223 0.053 0.000 2.343 167 L HA 0.520 4.860 4.340 0.000 0.000 0.278 167 L C -0.809 176.116 176.870 0.092 0.000 0.996 167 L CA -0.148 54.694 54.840 0.003 0.000 0.831 167 L CB 1.518 43.581 42.059 0.006 0.000 1.232 167 L HN 0.632 nan 8.230 nan 0.000 0.413 168 K N 4.488 124.921 120.400 0.054 0.000 2.248 168 K HA 0.343 4.663 4.320 0.000 0.000 0.281 168 K C -1.665 174.993 176.600 0.097 0.000 1.054 168 K CA -0.394 55.938 56.287 0.075 0.000 0.903 168 K CB 0.603 33.139 32.500 0.061 0.000 1.077 168 K HN 0.510 nan 8.250 nan 0.000 0.474 169 F N 4.366 124.287 119.950 -0.049 0.000 2.434 169 F HA 0.278 4.805 4.527 0.000 0.000 0.355 169 F C -0.222 175.602 175.800 0.039 0.000 1.115 169 F CA -1.222 56.757 58.000 -0.035 0.000 1.010 169 F CB 0.922 40.027 39.000 0.175 0.000 1.234 169 F HN 0.600 nan 8.300 nan 0.000 0.439 170 D N 2.241 122.437 120.400 -0.340 0.000 2.387 170 D HA 0.439 5.080 4.640 0.000 0.000 0.251 170 D C 0.638 176.738 176.300 -0.333 0.000 1.141 170 D CA -0.060 53.838 54.000 -0.169 0.000 0.987 170 D CB 1.998 42.728 40.800 -0.117 0.000 1.116 170 D HN 0.711 nan 8.370 nan 0.000 0.491 171 G N -0.064 108.482 108.800 -0.424 0.000 3.774 171 G HA2 0.152 4.112 3.960 0.000 0.000 0.287 171 G HA3 0.152 4.112 3.960 0.000 0.000 0.287 171 G C 0.384 174.620 174.900 -1.106 0.000 1.030 171 G CA -0.105 44.499 45.100 -0.826 0.000 0.824 171 G HN 0.451 nan 8.290 nan 0.000 0.518 172 c N -0.061 118.147 118.600 -0.654 0.000 2.656 172 c HA 0.304 4.874 4.570 0.000 0.000 0.391 172 c C 0.778 174.742 174.090 -0.211 0.000 1.300 172 c CA 0.167 56.248 56.329 -0.413 0.000 2.302 172 c CB -0.666 41.741 42.510 -0.172 0.000 2.655 172 c HN 0.689 nan 8.230 nan 0.000 0.656 173 Y N -0.713 119.505 120.300 -0.136 0.000 3.225 173 Y HA -0.235 4.315 4.550 0.000 0.000 0.211 173 Y C 0.712 176.509 175.900 -0.172 0.000 1.223 173 Y CA 0.467 58.495 58.100 -0.119 0.000 1.284 173 Y CB -1.762 36.642 38.460 -0.094 0.000 1.367 173 Y HN 0.735 nan 8.280 nan 0.000 0.566 174 C N 2.147 121.380 119.300 -0.111 0.000 2.281 174 C HA 0.327 4.787 4.460 0.000 0.000 0.325 174 C C 1.623 176.539 174.990 -0.124 0.000 1.282 174 C CA -0.290 58.636 59.018 -0.154 0.000 1.640 174 C CB 0.025 27.657 27.740 -0.181 0.000 2.288 174 C HN 0.633 nan 8.230 nan 0.000 0.507 175 D N 3.163 123.469 120.400 -0.156 0.000 2.234 175 D HA -0.012 4.628 4.640 0.000 0.000 0.205 175 D C 0.646 176.886 176.300 -0.099 0.000 0.962 175 D CA 0.944 54.870 54.000 -0.123 0.000 0.855 175 D CB 0.044 40.757 40.800 -0.145 0.000 0.951 175 D HN 0.600 nan 8.370 nan 0.000 0.500 176 S N -1.426 114.220 115.700 -0.091 0.000 2.618 176 S HA 0.475 4.945 4.470 0.000 0.000 0.277 176 S C 0.703 175.293 174.600 -0.016 0.000 1.138 176 S CA -0.933 57.235 58.200 -0.052 0.000 0.844 176 S CB 1.250 64.424 63.200 -0.044 0.000 1.127 176 S HN 0.018 nan 8.310 nan 0.000 0.474 177 L N 0.664 121.902 121.223 0.024 0.000 2.240 177 L HA 0.113 4.453 4.340 0.000 0.000 0.211 177 L C 2.765 179.674 176.870 0.065 0.000 1.106 177 L CA 1.094 55.984 54.840 0.083 0.000 0.793 177 L CB -0.435 41.705 42.059 0.135 0.000 0.927 177 L HN 0.919 nan 8.230 nan 0.000 0.446 178 E N 1.009 121.233 120.200 0.040 0.000 2.031 178 E HA -0.236 4.115 4.350 0.000 0.000 0.193 178 E C 1.792 178.396 176.600 0.006 0.000 0.994 178 E CA 1.371 57.790 56.400 0.031 0.000 0.800 178 E CB 0.040 29.756 29.700 0.028 0.000 0.752 178 E HN 0.524 nan 8.360 nan 0.000 0.447 179 N N 0.408 119.105 118.700 -0.004 0.000 2.223 179 N HA -0.164 4.577 4.740 0.000 0.000 0.185 179 N C 2.041 177.526 175.510 -0.041 0.000 1.016 179 N CA 0.578 53.626 53.050 -0.003 0.000 0.863 179 N CB -0.055 38.398 38.487 -0.057 0.000 0.983 179 N HN 0.140 nan 8.380 nan 0.000 0.429 180 L N 1.446 122.632 121.223 -0.062 0.000 2.027 180 L HA -0.091 4.249 4.340 0.000 0.000 0.206 180 L C 2.332 179.054 176.870 -0.248 0.000 1.074 180 L CA 1.465 56.247 54.840 -0.096 0.000 0.745 180 L CB -0.598 41.474 42.059 0.022 0.000 0.898 180 L HN 0.030 nan 8.230 nan 0.000 0.433 181 A N -0.671 121.983 122.820 -0.276 0.000 1.858 181 A HA -0.237 4.083 4.320 0.000 0.000 0.216 181 A C 1.999 179.298 177.584 -0.474 0.000 1.190 181 A CA 1.946 53.655 52.037 -0.547 0.000 0.617 181 A CB -1.003 17.959 19.000 -0.063 0.000 0.827 181 A HN 0.528 nan 8.150 nan 0.000 0.443 182 D N -0.266 120.001 120.400 -0.221 0.000 2.133 182 D HA -0.115 4.525 4.640 0.000 0.000 0.195 182 D C 2.036 178.207 176.300 -0.215 0.000 0.997 182 D CA 1.578 55.487 54.000 -0.151 0.000 0.840 182 D CB -0.795 39.998 40.800 -0.012 0.000 0.947 182 D HN 0.452 nan 8.370 nan 0.000 0.452 183 G N -0.509 108.141 108.800 -0.249 0.000 2.421 183 G HA2 -0.281 3.680 3.960 0.000 0.000 0.216 183 G HA3 -0.281 3.680 3.960 0.000 0.000 0.216 183 G C 1.456 176.056 174.900 -0.500 0.000 1.171 183 G CA 0.488 45.291 45.100 -0.495 0.000 0.775 183 G HN 0.252 nan 8.290 nan 0.000 0.543 184 Y N 1.120 121.200 120.300 -0.367 0.000 2.181 184 Y HA -0.027 4.524 4.550 0.000 0.000 0.288 184 Y C 2.919 178.709 175.900 -0.183 0.000 1.146 184 Y CA 1.577 59.561 58.100 -0.192 0.000 1.164 184 Y CB -0.037 38.088 38.460 -0.558 0.000 0.982 184 Y HN 0.128 nan 8.280 nan 0.000 0.515 185 K N -1.131 119.055 120.400 -0.356 0.000 2.057 185 K HA -0.232 4.088 4.320 0.000 0.000 0.207 185 K C 1.925 178.388 176.600 -0.228 0.000 1.049 185 K CA 1.776 57.751 56.287 -0.519 0.000 0.931 185 K CB -0.435 31.607 32.500 -0.764 0.000 0.714 185 K HN 0.432 nan 8.250 nan 0.000 0.440 186 H N 0.212 119.084 119.070 -0.331 0.000 2.353 186 H HA -0.118 4.438 4.556 0.000 0.000 0.300 186 H C 2.160 177.311 175.328 -0.295 0.000 1.090 186 H CA 1.799 57.676 56.048 -0.285 0.000 1.327 186 H CB 0.141 29.690 29.762 -0.355 0.000 1.383 186 H HN 0.019 nan 8.280 nan 0.000 0.508 187 M N -0.392 119.063 119.600 -0.243 0.000 2.229 187 M HA -0.114 4.366 4.480 0.000 0.000 0.264 187 M C 2.437 178.486 176.300 -0.417 0.000 1.063 187 M CA 1.448 56.555 55.300 -0.322 0.000 1.114 187 M CB -0.424 31.838 32.600 -0.564 0.000 1.387 187 M HN 0.181 nan 8.290 nan 0.000 0.420 188 S N -0.035 115.464 115.700 -0.335 0.000 2.348 188 S HA -0.114 4.356 4.470 0.000 0.000 0.221 188 S C 1.873 176.381 174.600 -0.154 0.000 1.033 188 S CA 1.641 59.639 58.200 -0.337 0.000 1.010 188 S CB -0.471 62.851 63.200 0.203 0.000 0.891 188 S HN 0.604 nan 8.310 nan 0.000 0.442 189 L N 1.144 122.339 121.223 -0.046 0.000 2.083 189 L HA -0.096 4.244 4.340 0.000 0.000 0.209 189 L C 2.922 179.742 176.870 -0.083 0.000 1.083 189 L CA 1.215 56.029 54.840 -0.043 0.000 0.752 189 L CB -0.760 41.262 42.059 -0.063 0.000 0.899 189 L HN 0.409 nan 8.230 nan 0.000 0.433 190 A N 0.350 123.115 122.820 -0.092 0.000 1.883 190 A HA -0.182 4.138 4.320 0.000 0.000 0.217 190 A C 2.276 179.812 177.584 -0.080 0.000 1.186 190 A CA 1.533 53.538 52.037 -0.053 0.000 0.624 190 A CB -0.754 18.258 19.000 0.020 0.000 0.822 190 A HN 0.347 nan 8.150 nan 0.000 0.444 191 L N -0.139 120.996 121.223 -0.147 0.000 2.042 191 L HA -0.234 4.106 4.340 0.000 0.000 0.210 191 L C 2.661 179.488 176.870 -0.072 0.000 1.076 191 L CA 1.634 56.396 54.840 -0.130 0.000 0.749 191 L CB -0.634 41.278 42.059 -0.245 0.000 0.893 191 L HN 0.587 nan 8.230 nan 0.000 0.432 192 N N 0.634 119.291 118.700 -0.072 0.000 2.084 192 N HA -0.209 4.531 4.740 0.000 0.000 0.190 192 N C 1.946 177.441 175.510 -0.025 0.000 1.030 192 N CA 1.332 54.362 53.050 -0.034 0.000 0.849 192 N CB 0.043 38.515 38.487 -0.026 0.000 1.012 192 N HN 0.297 nan 8.380 nan 0.000 0.423 193 R N 0.033 120.514 120.500 -0.032 0.000 2.241 193 R HA -0.070 4.270 4.340 0.000 0.000 0.224 193 R C 2.117 178.405 176.300 -0.020 0.000 1.101 193 R CA 1.501 57.586 56.100 -0.026 0.000 0.995 193 R CB -0.333 29.948 30.300 -0.032 0.000 0.870 193 R HN 0.483 nan 8.270 nan 0.000 0.463 194 T N -3.237 111.305 114.554 -0.019 0.000 2.951 194 T HA -0.001 4.349 4.350 0.000 0.000 0.268 194 T C 1.619 176.319 174.700 -0.000 0.000 1.073 194 T CA 1.145 63.238 62.100 -0.011 0.000 1.134 194 T CB 0.084 68.948 68.868 -0.007 0.000 0.884 194 T HN 0.404 nan 8.240 nan 0.000 0.479 195 G N 1.265 110.066 108.800 0.003 0.000 2.176 195 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 195 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 195 G C 0.169 175.081 174.900 0.021 0.000 0.979 195 G CA 0.196 45.302 45.100 0.010 0.000 0.641 195 G HN 0.851 nan 8.290 nan 0.000 0.530 196 R N 0.907 121.423 120.500 0.028 0.000 2.349 196 R HA 0.536 4.877 4.340 0.000 0.000 0.299 196 R C 0.055 176.387 176.300 0.054 0.000 1.027 196 R CA -0.144 55.983 56.100 0.045 0.000 0.958 196 R CB 0.467 30.803 30.300 0.061 0.000 1.047 196 R HN 0.120 nan 8.270 nan 0.000 0.468 197 S N 4.869 120.608 115.700 0.064 0.000 2.466 197 S HA 0.217 4.687 4.470 0.000 0.000 0.286 197 S C -0.157 174.514 174.600 0.119 0.000 1.221 197 S CA 0.038 58.289 58.200 0.086 0.000 1.091 197 S CB -0.099 63.154 63.200 0.089 0.000 0.956 197 S HN 0.394 nan 8.310 nan 0.000 0.501 198 I N 3.536 124.177 120.570 0.118 0.000 2.478 198 I HA 0.251 4.421 4.170 0.000 0.000 0.287 198 I C -0.435 175.774 176.117 0.153 0.000 1.042 198 I CA -0.942 60.444 61.300 0.144 0.000 1.067 198 I CB 1.966 40.027 38.000 0.102 0.000 1.233 198 I HN 0.200 nan 8.210 nan 0.000 0.431 199 V N 6.096 126.118 119.914 0.179 0.000 2.521 199 V HA -0.038 4.082 4.120 0.000 0.000 0.286 199 V C -0.575 175.600 176.094 0.135 0.000 1.034 199 V CA 0.087 62.458 62.300 0.118 0.000 1.045 199 V CB 0.266 32.096 31.823 0.012 0.000 0.974 199 V HN 0.453 nan 8.190 nan 0.000 0.480 200 Y N 4.604 124.876 120.300 -0.047 0.000 2.402 200 Y HA 0.491 5.041 4.550 0.000 0.000 0.332 200 Y C 0.315 176.176 175.900 -0.065 0.000 0.960 200 Y CA -0.721 57.372 58.100 -0.011 0.000 1.228 200 Y CB 1.428 39.925 38.460 0.063 0.000 1.120 200 Y HN 0.597 nan 8.280 nan 0.000 0.491 201 S N 6.105 121.678 115.700 -0.212 0.000 2.422 201 S HA 0.631 5.101 4.470 0.000 0.000 0.308 201 S C -0.819 173.718 174.600 -0.106 0.000 1.097 201 S CA -0.415 57.663 58.200 -0.203 0.000 1.099 201 S CB -0.449 62.760 63.200 0.015 0.000 0.976 201 S HN 0.712 nan 8.310 nan 0.000 0.471 202 c N 3.348 121.923 118.600 -0.042 0.000 2.397 202 c HA 0.599 5.169 4.570 0.000 0.000 0.343 202 c C 1.357 175.531 174.090 0.140 0.000 1.188 202 c CA -0.728 55.619 56.329 0.030 0.000 1.992 202 c CB 1.414 43.881 42.510 -0.072 0.000 2.358 202 c HN 0.918 nan 8.230 nan 0.000 0.518 203 S N -0.078 115.716 115.700 0.156 0.000 2.593 203 S HA -0.009 4.461 4.470 0.000 0.000 0.236 203 S C 1.177 175.931 174.600 0.257 0.000 0.991 203 S CA -0.442 57.914 58.200 0.260 0.000 0.963 203 S CB -0.129 63.320 63.200 0.415 0.000 0.865 203 S HN 0.910 nan 8.310 nan 0.000 0.488 204 W N 4.915 125.940 121.300 -0.459 0.000 2.285 204 W HA -0.144 4.516 4.660 0.000 0.000 0.333 204 W C -1.688 174.793 176.519 -0.064 0.000 1.290 204 W CA 1.742 58.782 57.345 -0.508 0.000 1.234 204 W CB -1.903 27.034 29.460 -0.872 0.000 1.154 204 W HN 0.225 nan 8.180 nan 0.000 0.463 205 P HA -0.098 nan 4.420 nan 0.000 0.220 205 P C 1.531 178.915 177.300 0.140 0.000 1.148 205 P CA 2.864 65.949 63.100 -0.025 0.000 0.803 205 P CB -0.450 31.141 31.700 -0.182 0.000 0.782 206 A N -0.476 122.415 122.820 0.118 0.000 1.940 206 A HA -0.198 4.122 4.320 0.000 0.000 0.219 206 A C 1.852 179.394 177.584 -0.071 0.000 1.176 206 A CA 1.412 53.422 52.037 -0.045 0.000 0.631 206 A CB -1.878 17.018 19.000 -0.174 0.000 0.814 206 A HN 0.186 nan 8.150 nan 0.000 0.446 207 Y N -0.953 119.460 120.300 0.188 0.000 2.490 207 Y HA 0.204 4.754 4.550 0.000 0.000 0.281 207 Y C 2.124 178.228 175.900 0.341 0.000 1.174 207 Y CA 0.394 58.642 58.100 0.246 0.000 1.295 207 Y CB -0.129 38.463 38.460 0.221 0.000 1.062 207 Y HN 0.241 nan 8.280 nan 0.000 0.522 208 M N -2.372 117.463 119.600 0.391 0.000 2.486 208 M HA -0.036 4.445 4.480 0.000 0.000 0.264 208 M C 0.177 176.553 176.300 0.126 0.000 1.125 208 M CA 0.466 55.975 55.300 0.349 0.000 1.144 208 M CB 0.134 32.882 32.600 0.247 0.000 1.353 208 M HN 0.271 nan 8.290 nan 0.000 0.466 209 W N 4.126 125.324 121.300 -0.169 0.000 2.266 209 W HA 0.164 4.824 4.660 0.000 0.000 0.317 209 W C -2.172 173.839 176.519 -0.847 0.000 1.310 209 W CA -1.237 55.918 57.345 -0.317 0.000 1.207 209 W CB 0.760 30.168 29.460 -0.085 0.000 1.199 209 W HN -0.120 nan 8.180 nan 0.000 0.544 210 P HA 0.177 nan 4.420 nan 0.000 0.215 210 P C -0.116 176.746 177.300 -0.729 0.000 1.872 210 P CA 0.049 62.337 63.100 -1.353 0.000 0.996 210 P CB -0.465 30.171 31.700 -1.773 0.000 1.772 211 F N -0.615 119.246 119.950 -0.149 0.000 2.446 211 F HA 0.221 4.748 4.527 0.000 0.000 0.292 211 F C 1.309 177.083 175.800 -0.042 0.000 1.096 211 F CA 0.182 58.139 58.000 -0.071 0.000 1.438 211 F CB 0.202 39.197 39.000 -0.009 0.000 1.107 211 F HN -0.023 nan 8.300 nan 0.000 0.546 212 Q N -0.105 119.760 119.800 0.108 0.000 2.501 212 Q HA 0.279 4.619 4.340 0.000 0.000 0.288 212 Q C -1.132 174.886 176.000 0.031 0.000 1.051 212 Q CA -1.062 54.782 55.803 0.069 0.000 0.788 212 Q CB 2.853 31.657 28.738 0.109 0.000 1.469 212 Q HN -0.093 nan 8.270 nan 0.000 0.416 213 K N 2.262 122.674 120.400 0.020 0.000 2.284 213 K HA 0.310 4.631 4.320 0.000 0.000 0.287 213 K C -2.343 174.227 176.600 -0.050 0.000 1.081 213 K CA -1.556 54.741 56.287 0.016 0.000 0.910 213 K CB 0.441 32.953 32.500 0.019 0.000 1.088 213 K HN 0.227 nan 8.250 nan 0.000 0.478 214 P HA -0.032 nan 4.420 nan 0.000 0.266 214 P C -1.004 176.026 177.300 -0.451 0.000 1.195 214 P CA -0.155 62.688 63.100 -0.429 0.000 0.768 214 P CB 0.438 31.660 31.700 -0.796 0.000 0.838 215 N N 2.207 120.626 118.700 -0.467 0.000 2.527 215 N HA 0.078 4.818 4.740 0.000 0.000 0.236 215 N C 0.131 175.344 175.510 -0.495 0.000 0.999 215 N CA -0.180 52.672 53.050 -0.329 0.000 0.935 215 N CB 0.082 38.462 38.487 -0.178 0.000 1.132 215 N HN 0.275 nan 8.380 nan 0.000 0.511 216 Y N 1.484 121.582 120.300 -0.336 0.000 2.509 216 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 216 Y C 2.225 177.879 175.900 -0.410 0.000 1.133 216 Y CA 0.847 58.646 58.100 -0.502 0.000 1.283 216 Y CB 0.129 38.326 38.460 -0.439 0.000 1.001 216 Y HN 0.432 nan 8.280 nan 0.000 0.555 217 T N -0.446 114.034 114.554 -0.123 0.000 2.708 217 T HA -0.219 4.131 4.350 0.000 0.000 0.266 217 T C 1.778 176.413 174.700 -0.107 0.000 1.037 217 T CA 1.586 63.629 62.100 -0.095 0.000 1.146 217 T CB -0.162 68.675 68.868 -0.051 0.000 0.865 217 T HN 0.440 nan 8.240 nan 0.000 0.435 218 E N 0.546 120.678 120.200 -0.113 0.000 2.031 218 E HA -0.119 4.231 4.350 0.000 0.000 0.193 218 E C 2.192 178.781 176.600 -0.018 0.000 0.994 218 E CA 1.090 57.486 56.400 -0.006 0.000 0.800 218 E CB -0.219 29.483 29.700 0.002 0.000 0.752 218 E HN 0.465 nan 8.360 nan 0.000 0.447 219 I N 0.724 121.036 120.570 -0.431 0.000 2.226 219 I HA -0.279 3.891 4.170 0.000 0.000 0.245 219 I C 2.878 178.864 176.117 -0.218 0.000 1.100 219 I CA 1.201 62.124 61.300 -0.629 0.000 1.374 219 I CB -0.315 36.969 38.000 -1.193 0.000 1.057 219 I HN 0.121 nan 8.210 nan 0.000 0.413 220 R N 0.986 121.294 120.500 -0.320 0.000 2.120 220 R HA -0.234 4.106 4.340 0.000 0.000 0.234 220 R C 2.269 178.599 176.300 0.049 0.000 1.123 220 R CA 1.535 57.598 56.100 -0.061 0.000 0.975 220 R CB -0.273 29.986 30.300 -0.068 0.000 0.866 220 R HN 0.422 nan 8.270 nan 0.000 0.446 221 Q N -0.575 119.200 119.800 -0.040 0.000 2.181 221 Q HA -0.208 4.132 4.340 0.000 0.000 0.205 221 Q C 0.696 176.557 176.000 -0.232 0.000 0.980 221 Q CA 1.756 57.443 55.803 -0.193 0.000 0.862 221 Q CB 0.044 28.556 28.738 -0.378 0.000 0.905 221 Q HN 0.520 nan 8.270 nan 0.000 0.429 222 Y N -1.957 118.474 120.300 0.219 0.000 2.462 222 Y HA 0.224 4.774 4.550 0.000 0.000 0.253 222 Y C 0.450 176.623 175.900 0.456 0.000 1.095 222 Y CA -0.514 57.784 58.100 0.330 0.000 1.283 222 Y CB 0.891 39.620 38.460 0.447 0.000 1.138 222 Y HN 0.030 nan 8.280 nan 0.000 0.522 223 c N -0.060 118.855 118.600 0.524 0.000 2.634 223 c HA 0.250 4.820 4.570 0.000 0.000 0.313 223 c C 1.168 175.500 174.090 0.403 0.000 1.198 223 c CA -0.894 55.723 56.329 0.480 0.000 1.605 223 c CB 1.339 44.130 42.510 0.469 0.000 2.196 223 c HN 0.449 nan 8.230 nan 0.000 0.486 224 N N -0.380 118.442 118.700 0.205 0.000 2.368 224 N HA 0.065 4.805 4.740 0.000 0.000 0.176 224 N C -0.235 175.262 175.510 -0.021 0.000 1.021 224 N CA 0.791 53.880 53.050 0.066 0.000 0.888 224 N CB 0.154 38.626 38.487 -0.025 0.000 0.995 224 N HN 0.876 nan 8.380 nan 0.000 0.437 225 H N -2.769 116.335 119.070 0.058 0.000 2.990 225 H HA 0.537 5.094 4.556 0.000 0.000 0.336 225 H C -1.802 173.550 175.328 0.039 0.000 1.306 225 H CA -1.475 54.429 56.048 -0.240 0.000 1.118 225 H CB 0.395 30.055 29.762 -0.170 0.000 1.856 225 H HN 0.103 nan 8.280 nan 0.000 0.538 226 W N -0.307 121.157 121.300 0.273 0.000 3.097 226 W HA 0.627 5.287 4.660 0.000 0.000 0.335 226 W C -1.214 175.395 176.519 0.150 0.000 1.114 226 W CA -1.237 56.203 57.345 0.157 0.000 1.231 226 W CB 1.142 30.671 29.460 0.116 0.000 1.388 226 W HN 0.360 nan 8.180 nan 0.000 0.485 227 R N 2.843 123.511 120.500 0.280 0.000 2.389 227 R HA 0.161 4.501 4.340 0.000 0.000 0.295 227 R C 0.375 176.777 176.300 0.170 0.000 1.075 227 R CA -0.104 56.095 56.100 0.166 0.000 1.005 227 R CB 0.828 31.193 30.300 0.109 0.000 0.987 227 R HN 0.678 nan 8.270 nan 0.000 0.452 228 N N 1.016 119.764 118.700 0.080 0.000 2.368 228 N HA 0.022 4.763 4.740 0.000 0.000 0.178 228 N C -0.152 175.103 175.510 -0.424 0.000 1.076 228 N CA 0.525 53.557 53.050 -0.029 0.000 0.889 228 N CB 0.380 38.901 38.487 0.058 0.000 1.040 228 N HN 0.318 nan 8.380 nan 0.000 0.463 229 F N 0.540 120.094 119.950 -0.661 0.000 2.726 229 F HA 0.639 5.166 4.527 0.000 0.000 0.324 229 F C -0.851 174.638 175.800 -0.518 0.000 1.140 229 F CA -1.419 56.030 58.000 -0.920 0.000 0.964 229 F CB 0.626 38.857 39.000 -1.282 0.000 1.399 229 F HN -0.148 nan 8.300 nan 0.000 0.491 230 A N 1.699 123.532 122.820 -1.644 0.000 2.507 230 A HA 0.225 4.545 4.320 0.000 0.000 0.235 230 A C -0.638 176.630 177.584 -0.527 0.000 1.070 230 A CA -0.164 51.240 52.037 -1.056 0.000 0.768 230 A CB -0.407 17.840 19.000 -1.255 0.000 1.011 230 A HN 0.608 nan 8.150 nan 0.000 0.502 231 D N 0.635 120.857 120.400 -0.297 0.000 2.487 231 D HA 0.096 4.737 4.640 0.000 0.000 0.243 231 D C 0.370 176.644 176.300 -0.044 0.000 1.154 231 D CA 0.625 54.562 54.000 -0.104 0.000 0.876 231 D CB 0.245 41.032 40.800 -0.021 0.000 1.161 231 D HN 0.465 nan 8.370 nan 0.000 0.478 232 I N 2.087 122.679 120.570 0.035 0.000 2.836 232 I HA -0.032 4.138 4.170 0.000 0.000 0.285 232 I C 0.502 176.661 176.117 0.069 0.000 1.174 232 I CA 0.174 61.518 61.300 0.073 0.000 1.405 232 I CB 0.519 38.592 38.000 0.121 0.000 1.385 232 I HN 0.449 nan 8.210 nan 0.000 0.594 233 D N 3.809 124.240 120.400 0.052 0.000 2.758 233 D HA 0.180 4.820 4.640 0.000 0.000 0.279 233 D C -0.871 175.449 176.300 0.034 0.000 1.111 233 D CA -0.526 53.500 54.000 0.044 0.000 1.109 233 D CB 0.413 41.235 40.800 0.038 0.000 1.428 233 D HN 0.287 nan 8.370 nan 0.000 0.586 234 D N -0.481 119.939 120.400 0.034 0.000 2.994 234 D HA 0.249 4.889 4.640 0.000 0.000 0.240 234 D C -0.868 175.470 176.300 0.064 0.000 1.195 234 D CA -0.060 53.964 54.000 0.041 0.000 0.957 234 D CB -0.776 40.063 40.800 0.066 0.000 1.105 234 D HN 0.447 nan 8.370 nan 0.000 0.477 235 S N -0.449 115.293 115.700 0.069 0.000 2.588 235 S HA 0.232 4.702 4.470 0.000 0.000 0.275 235 S C 0.619 175.312 174.600 0.156 0.000 1.130 235 S CA -1.024 57.241 58.200 0.108 0.000 0.855 235 S CB 0.835 64.085 63.200 0.082 0.000 1.116 235 S HN 0.346 nan 8.310 nan 0.000 0.472 236 W N 2.787 124.087 121.300 0.000 0.000 2.418 236 W HA -0.012 4.648 4.660 0.000 0.000 0.292 236 W C 1.599 178.132 176.519 0.023 0.000 1.213 236 W CA 1.245 58.589 57.345 -0.002 0.000 1.283 236 W CB -0.109 29.346 29.460 -0.007 0.000 1.119 236 W HN 0.961 nan 8.180 nan 0.000 0.542 237 K N 0.590 120.966 120.400 -0.040 0.000 2.074 237 K HA -0.248 4.072 4.320 0.000 0.000 0.209 237 K C 2.314 178.838 176.600 -0.126 0.000 1.048 237 K CA 1.997 58.209 56.287 -0.125 0.000 0.926 237 K CB -0.472 32.024 32.500 -0.007 0.000 0.713 237 K HN 0.011 nan 8.250 nan 0.000 0.444 238 S N 0.293 115.965 115.700 -0.047 0.000 2.355 238 S HA -0.058 4.412 4.470 0.000 0.000 0.222 238 S C 1.930 176.526 174.600 -0.007 0.000 1.031 238 S CA 0.903 59.105 58.200 0.004 0.000 0.993 238 S CB -0.135 63.087 63.200 0.036 0.000 0.859 238 S HN 0.272 nan 8.310 nan 0.000 0.453 239 I N 1.825 122.353 120.570 -0.069 0.000 2.179 239 I HA -0.155 4.015 4.170 0.000 0.000 0.242 239 I C 2.395 178.386 176.117 -0.210 0.000 1.088 239 I CA 1.460 62.721 61.300 -0.065 0.000 1.357 239 I CB -1.187 36.762 38.000 -0.084 0.000 1.051 239 I HN 0.365 nan 8.210 nan 0.000 0.409 240 K N 0.381 120.452 120.400 -0.548 0.000 2.074 240 K HA -0.204 4.116 4.320 0.000 0.000 0.209 240 K C 2.334 178.815 176.600 -0.198 0.000 1.048 240 K CA 1.889 57.866 56.287 -0.517 0.000 0.926 240 K CB -0.238 31.855 32.500 -0.678 0.000 0.713 240 K HN 0.183 nan 8.250 nan 0.000 0.444 241 S N 0.752 116.382 115.700 -0.116 0.000 2.406 241 S HA -0.051 4.419 4.470 0.000 0.000 0.228 241 S C 1.890 176.476 174.600 -0.023 0.000 1.020 241 S CA 0.686 58.885 58.200 -0.002 0.000 0.965 241 S CB -0.105 63.164 63.200 0.115 0.000 0.798 241 S HN 0.189 nan 8.310 nan 0.000 0.488 242 I N 1.015 121.608 120.570 0.037 0.000 2.353 242 I HA -0.099 4.071 4.170 0.000 0.000 0.248 242 I C 2.109 178.227 176.117 0.001 0.000 1.119 242 I CA 0.855 62.162 61.300 0.012 0.000 1.417 242 I CB -0.222 37.880 38.000 0.169 0.000 1.078 242 I HN 0.290 nan 8.210 nan 0.000 0.421 243 L N 0.112 121.346 121.223 0.018 0.000 2.072 243 L HA -0.183 4.157 4.340 0.000 0.000 0.205 243 L C 2.094 179.079 176.870 0.192 0.000 1.079 243 L CA 1.153 56.035 54.840 0.071 0.000 0.752 243 L CB -0.661 41.387 42.059 -0.018 0.000 0.906 243 L HN 0.222 nan 8.230 nan 0.000 0.436 244 D N -0.779 119.676 120.400 0.091 0.000 2.144 244 D HA -0.225 4.415 4.640 0.000 0.000 0.199 244 D C 1.736 178.062 176.300 0.044 0.000 0.984 244 D CA 1.031 55.084 54.000 0.088 0.000 0.834 244 D CB -0.212 40.611 40.800 0.038 0.000 0.955 244 D HN 0.383 nan 8.370 nan 0.000 0.465 245 W N 1.592 122.729 121.300 -0.273 0.000 2.381 245 W HA -0.184 4.476 4.660 0.000 0.000 0.301 245 W C 2.202 178.578 176.519 -0.239 0.000 1.205 245 W CA 1.962 59.033 57.345 -0.458 0.000 1.285 245 W CB -0.365 28.374 29.460 -1.202 0.000 1.133 245 W HN -0.161 nan 8.180 nan 0.000 0.521 246 T N -0.193 114.412 114.554 0.086 0.000 2.746 246 T HA -0.243 4.107 4.350 0.000 0.000 0.267 246 T C 1.968 176.629 174.700 -0.066 0.000 1.039 246 T CA 2.288 64.423 62.100 0.058 0.000 1.142 246 T CB -0.825 68.184 68.868 0.235 0.000 0.866 246 T HN 0.324 nan 8.240 nan 0.000 0.444 247 S N 1.000 116.712 115.700 0.020 0.000 2.406 247 S HA -0.003 4.467 4.470 0.000 0.000 0.228 247 S C 1.825 176.311 174.600 -0.189 0.000 1.020 247 S CA 0.353 58.452 58.200 -0.168 0.000 0.965 247 S CB -0.923 62.166 63.200 -0.186 0.000 0.798 247 S HN 0.461 nan 8.310 nan 0.000 0.488 248 F N 2.958 122.735 119.950 -0.287 0.000 2.216 248 F HA 0.076 4.603 4.527 0.000 0.000 0.300 248 F C 1.743 177.315 175.800 -0.379 0.000 1.085 248 F CA 1.166 58.982 58.000 -0.306 0.000 1.326 248 F CB -0.052 38.759 39.000 -0.315 0.000 1.027 248 F HN 0.216 nan 8.300 nan 0.000 0.497 249 N N 0.288 118.793 118.700 -0.325 0.000 2.214 249 N HA -0.019 4.721 4.740 0.000 0.000 0.214 249 N C 1.462 176.791 175.510 -0.302 0.000 1.132 249 N CA 0.302 53.111 53.050 -0.401 0.000 0.856 249 N CB 0.129 38.053 38.487 -0.938 0.000 1.020 249 N HN 0.599 nan 8.380 nan 0.000 0.509 250 Q N 0.679 120.327 119.800 -0.253 0.000 2.167 250 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 250 Q C 0.685 176.587 176.000 -0.162 0.000 0.970 250 Q CA 1.275 56.971 55.803 -0.179 0.000 0.855 250 Q CB -0.231 28.405 28.738 -0.169 0.000 0.911 250 Q HN 0.054 nan 8.270 nan 0.000 0.438 251 E N 0.865 120.956 120.200 -0.183 0.000 2.209 251 E HA -0.128 4.222 4.350 0.000 0.000 0.196 251 E C 1.868 178.397 176.600 -0.118 0.000 0.993 251 E CA 1.153 57.459 56.400 -0.156 0.000 0.819 251 E CB -0.023 29.580 29.700 -0.162 0.000 0.745 251 E HN 0.348 nan 8.360 nan 0.000 0.477 252 R N -0.119 120.313 120.500 -0.114 0.000 2.156 252 R HA 0.176 4.516 4.340 0.000 0.000 0.207 252 R C 1.911 178.129 176.300 -0.135 0.000 1.040 252 R CA 0.819 56.878 56.100 -0.069 0.000 1.013 252 R CB 0.266 30.562 30.300 -0.008 0.000 0.931 252 R HN 0.349 nan 8.270 nan 0.000 0.465 253 I N -4.041 116.413 120.570 -0.193 0.000 4.403 253 I HA 0.167 4.337 4.170 0.000 0.000 0.331 253 I C 1.032 177.057 176.117 -0.154 0.000 1.327 253 I CA 0.013 61.122 61.300 -0.319 0.000 1.175 253 I CB 0.594 38.430 38.000 -0.273 0.000 1.165 253 I HN -0.217 nan 8.210 nan 0.000 0.413 254 V N 2.091 121.956 119.914 -0.082 0.000 2.379 254 V HA -0.161 3.959 4.120 0.000 0.000 0.245 254 V C 2.078 178.175 176.094 0.005 0.000 1.044 254 V CA 2.210 64.508 62.300 -0.004 0.000 1.036 254 V CB -0.664 31.170 31.823 0.019 0.000 0.664 254 V HN 0.390 nan 8.190 nan 0.000 0.453 255 D N -0.325 120.055 120.400 -0.032 0.000 2.178 255 D HA -0.110 4.530 4.640 0.000 0.000 0.202 255 D C 2.018 178.311 176.300 -0.011 0.000 0.974 255 D CA 1.084 55.071 54.000 -0.021 0.000 0.841 255 D CB -0.114 40.662 40.800 -0.040 0.000 0.953 255 D HN 0.328 nan 8.370 nan 0.000 0.478 256 V N 0.278 120.179 119.914 -0.022 0.000 2.970 256 V HA 0.085 4.205 4.120 0.000 0.000 0.260 256 V C 0.806 176.953 176.094 0.088 0.000 1.100 256 V CA 0.687 62.992 62.300 0.007 0.000 1.122 256 V CB -0.423 31.375 31.823 -0.041 0.000 0.721 256 V HN 0.107 nan 8.190 nan 0.000 0.483 257 A N -0.636 122.244 122.820 0.098 0.000 2.322 257 A HA 0.733 5.053 4.320 0.000 0.000 0.269 257 A C 0.468 177.994 177.584 -0.098 0.000 1.094 257 A CA 0.522 52.604 52.037 0.074 0.000 0.807 257 A CB 0.474 19.565 19.000 0.152 0.000 1.047 257 A HN 0.976 nan 8.150 nan 0.000 0.487 258 G N 0.089 108.609 108.800 -0.467 0.000 2.340 258 G HA2 0.498 4.458 3.960 0.000 0.000 0.299 258 G HA3 0.498 4.458 3.960 0.000 0.000 0.299 258 G C -3.497 170.628 174.900 -1.292 0.000 1.291 258 G CA -0.741 44.005 45.100 -0.590 0.000 0.841 258 G HN 0.475 nan 8.290 nan 0.000 0.500 259 P HA 0.297 nan 4.420 nan 0.000 0.262 259 P C 0.997 178.042 177.300 -0.426 0.000 1.182 259 P CA 2.177 65.054 63.100 -0.371 0.000 0.761 259 P CB 0.806 32.480 31.700 -0.043 0.000 0.795 260 G N 2.308 110.902 108.800 -0.344 0.000 2.184 260 G HA2 -0.120 3.840 3.960 0.000 0.000 0.264 260 G HA3 -0.120 3.840 3.960 0.000 0.000 0.264 260 G C 0.397 175.127 174.900 -0.283 0.000 0.975 260 G CA -0.171 44.821 45.100 -0.180 0.000 0.642 260 G HN 0.947 nan 8.290 nan 0.000 0.536 261 G N -0.970 107.390 108.800 -0.735 0.000 2.417 261 G HA2 0.519 4.479 3.960 0.000 0.000 0.282 261 G HA3 0.519 4.479 3.960 0.000 0.000 0.282 261 G C -0.748 173.613 174.900 -0.898 0.000 1.388 261 G CA -0.517 44.323 45.100 -0.433 0.000 1.276 261 G HN 0.473 nan 8.290 nan 0.000 0.602 262 W N 1.040 121.830 121.300 -0.850 0.000 2.864 262 W HA 0.480 5.140 4.660 0.000 0.000 0.343 262 W C -0.020 175.725 176.519 -1.291 0.000 1.109 262 W CA -1.188 55.714 57.345 -0.738 0.000 1.192 262 W CB 1.619 30.835 29.460 -0.407 0.000 1.426 262 W HN 0.230 nan 8.180 nan 0.000 0.529 263 N N 2.212 120.691 118.700 -0.367 0.000 2.470 263 N HA 0.017 4.758 4.740 0.000 0.000 0.268 263 N C -1.126 174.244 175.510 -0.234 0.000 1.136 263 N CA 0.227 53.112 53.050 -0.274 0.000 0.961 263 N CB 0.911 39.420 38.487 0.037 0.000 1.067 263 N HN 0.381 nan 8.380 nan 0.000 0.468 264 D N 2.467 122.755 120.400 -0.187 0.000 2.427 264 D HA 0.243 4.883 4.640 0.000 0.000 0.226 264 D C -1.921 174.343 176.300 -0.059 0.000 1.076 264 D CA -2.002 51.929 54.000 -0.115 0.000 0.849 264 D CB 1.454 42.242 40.800 -0.021 0.000 1.052 264 D HN 0.270 nan 8.370 nan 0.000 0.515 265 P HA 0.183 nan 4.420 nan 0.000 0.261 265 P C -0.409 176.959 177.300 0.114 0.000 1.352 265 P CA -0.111 62.918 63.100 -0.118 0.000 0.891 265 P CB 0.419 31.820 31.700 -0.498 0.000 1.383 266 D N -0.982 119.517 120.400 0.164 0.000 7.802 266 D HA -0.121 4.519 4.640 0.000 0.000 0.328 266 D C -0.135 176.396 176.300 0.384 0.000 2.652 266 D CA 0.184 54.325 54.000 0.234 0.000 1.867 266 D CB -0.904 40.000 40.800 0.173 0.000 1.152 266 D HN -0.091 nan 8.370 nan 0.000 1.176 267 M N 0.433 120.187 119.600 0.257 0.000 2.240 267 M HA 0.194 4.674 4.480 0.000 0.000 0.317 267 M C 0.336 176.665 176.300 0.048 0.000 1.087 267 M CA 0.144 55.558 55.300 0.190 0.000 1.176 267 M CB 0.207 32.861 32.600 0.089 0.000 1.439 267 M HN 0.198 nan 8.290 nan 0.000 0.452 268 L N 2.119 123.302 121.223 -0.066 0.000 2.367 268 L HA 0.147 4.487 4.340 0.000 0.000 0.275 268 L C 0.728 177.486 176.870 -0.185 0.000 1.129 268 L CA -0.540 54.136 54.840 -0.274 0.000 0.839 268 L CB 0.490 42.423 42.059 -0.211 0.000 1.133 268 L HN 0.672 nan 8.230 nan 0.000 0.453 269 V N 1.078 120.861 119.914 -0.217 0.000 3.176 269 V HA 0.306 4.426 4.120 0.000 0.000 0.332 269 V C 0.682 176.685 176.094 -0.151 0.000 1.414 269 V CA -0.370 61.840 62.300 -0.149 0.000 1.133 269 V CB -0.420 31.340 31.823 -0.105 0.000 1.088 269 V HN 0.518 nan 8.190 nan 0.000 0.473 270 I N 2.593 123.064 120.570 -0.166 0.000 2.752 270 I HA 0.447 4.618 4.170 0.000 0.000 0.287 270 I C 1.595 177.656 176.117 -0.093 0.000 1.188 270 I CA 1.674 62.898 61.300 -0.127 0.000 1.427 270 I CB 0.549 38.479 38.000 -0.118 0.000 1.365 270 I HN 0.527 nan 8.210 nan 0.000 0.585 271 G N 3.798 112.556 108.800 -0.070 0.000 2.175 271 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 271 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 271 G C 0.559 175.322 174.900 -0.229 0.000 0.982 271 G CA 0.002 45.057 45.100 -0.075 0.000 0.641 271 G HN 0.608 nan 8.290 nan 0.000 0.527 272 N N -0.506 118.011 118.700 -0.305 0.000 2.241 272 N HA 0.555 5.295 4.740 0.000 0.000 0.255 272 N C 1.207 176.259 175.510 -0.764 0.000 1.265 272 N CA 1.050 53.719 53.050 -0.635 0.000 0.906 272 N CB -0.235 38.034 38.487 -0.363 0.000 1.187 272 N HN 0.202 nan 8.380 nan 0.000 0.409 273 F N -1.543 118.390 119.950 -0.028 0.000 2.754 273 F HA 0.379 4.906 4.527 0.000 0.000 0.316 273 F C 1.831 177.625 175.800 -0.009 0.000 0.959 273 F CA -0.220 57.767 58.000 -0.022 0.000 1.148 273 F CB -0.043 38.933 39.000 -0.040 0.000 0.951 273 F HN 0.344 nan 8.300 nan 0.000 0.625 274 G N 0.731 109.630 108.800 0.165 0.000 3.159 274 G HA2 0.393 4.353 3.960 0.000 0.000 0.232 274 G HA3 0.393 4.353 3.960 0.000 0.000 0.232 274 G C 0.105 175.055 174.900 0.084 0.000 1.116 274 G CA 0.099 45.270 45.100 0.118 0.000 0.767 274 G HN 0.024 nan 8.290 nan 0.000 0.547 275 L N 1.703 122.957 121.223 0.052 0.000 2.334 275 L HA 0.481 4.821 4.340 0.000 0.000 0.276 275 L C 0.700 177.568 176.870 -0.003 0.000 1.014 275 L CA -0.939 53.915 54.840 0.024 0.000 0.815 275 L CB 2.097 44.155 42.059 -0.001 0.000 1.268 275 L HN 0.121 nan 8.230 nan 0.000 0.428 276 S N 1.152 116.821 115.700 -0.052 0.000 2.600 276 S HA 0.021 4.492 4.470 0.000 0.000 0.265 276 S C 0.959 175.552 174.600 -0.012 0.000 1.325 276 S CA -0.562 57.622 58.200 -0.028 0.000 1.002 276 S CB 0.726 63.873 63.200 -0.087 0.000 0.921 276 S HN 0.885 nan 8.310 nan 0.000 0.554 277 W N 2.348 123.596 121.300 -0.088 0.000 2.338 277 W HA -0.216 4.444 4.660 -0.000 0.000 0.304 277 W C 1.406 177.871 176.519 -0.091 0.000 1.212 277 W CA 1.902 59.202 57.345 -0.075 0.000 1.264 277 W CB -0.702 28.724 29.460 -0.057 0.000 1.142 277 W HN 0.751 nan 8.180 nan 0.000 0.512 278 N N 0.554 119.117 118.700 -0.229 0.000 2.223 278 N HA -0.204 4.536 4.740 0.000 0.000 0.185 278 N C 1.657 176.925 175.510 -0.404 0.000 1.016 278 N CA 1.794 54.642 53.050 -0.335 0.000 0.863 278 N CB -0.544 37.828 38.487 -0.192 0.000 0.983 278 N HN 0.503 nan 8.380 nan 0.000 0.429 279 Q N 0.567 120.129 119.800 -0.397 0.000 2.245 279 Q HA 0.002 4.342 4.340 0.000 0.000 0.201 279 Q C 1.902 177.770 176.000 -0.220 0.000 0.955 279 Q CA 0.661 56.255 55.803 -0.348 0.000 0.870 279 Q CB 0.073 28.596 28.738 -0.359 0.000 0.945 279 Q HN 0.431 nan 8.270 nan 0.000 0.461 280 Q N -0.073 119.527 119.800 -0.333 0.000 2.046 280 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 280 Q C 2.231 177.962 176.000 -0.450 0.000 0.975 280 Q CA 1.450 57.029 55.803 -0.373 0.000 0.836 280 Q CB -0.022 28.477 28.738 -0.398 0.000 0.896 280 Q HN 0.202 nan 8.270 nan 0.000 0.428 281 V N 0.763 120.298 119.914 -0.632 0.000 2.287 281 V HA -0.288 3.832 4.120 0.000 0.000 0.248 281 V C 2.214 178.153 176.094 -0.258 0.000 1.053 281 V CA 2.231 64.241 62.300 -0.484 0.000 1.027 281 V CB -0.958 30.547 31.823 -0.531 0.000 0.646 281 V HN 0.456 nan 8.190 nan 0.000 0.447 282 T N -0.645 113.787 114.554 -0.203 0.000 2.699 282 T HA -0.347 4.003 4.350 0.000 0.000 0.268 282 T C 1.889 176.552 174.700 -0.061 0.000 1.036 282 T CA 2.175 64.231 62.100 -0.073 0.000 1.147 282 T CB -0.264 68.646 68.868 0.070 0.000 0.862 282 T HN 0.593 nan 8.240 nan 0.000 0.446 283 Q N -0.188 119.529 119.800 -0.138 0.000 2.046 283 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 283 Q C 2.334 178.202 176.000 -0.220 0.000 0.975 283 Q CA 1.340 56.968 55.803 -0.291 0.000 0.836 283 Q CB -0.184 28.208 28.738 -0.576 0.000 0.896 283 Q HN 0.377 nan 8.270 nan 0.000 0.428 284 M N 0.331 119.808 119.600 -0.204 0.000 2.117 284 M HA -0.083 4.397 4.480 0.000 0.000 0.262 284 M C 1.934 178.228 176.300 -0.009 0.000 1.065 284 M CA 1.902 57.140 55.300 -0.103 0.000 1.114 284 M CB -0.490 32.043 32.600 -0.111 0.000 1.361 284 M HN 0.291 nan 8.290 nan 0.000 0.408 285 A N -0.045 122.750 122.820 -0.041 0.000 1.883 285 A HA -0.138 4.182 4.320 0.000 0.000 0.217 285 A C 2.063 179.645 177.584 -0.004 0.000 1.186 285 A CA 1.643 53.664 52.037 -0.026 0.000 0.624 285 A CB -1.015 17.952 19.000 -0.055 0.000 0.822 285 A HN 0.515 nan 8.150 nan 0.000 0.444 286 L N -1.934 119.300 121.223 0.018 0.000 2.240 286 L HA -0.079 4.261 4.340 0.000 0.000 0.211 286 L C 2.348 179.269 176.870 0.085 0.000 1.106 286 L CA 0.918 55.726 54.840 -0.054 0.000 0.793 286 L CB -1.213 40.746 42.059 -0.166 0.000 0.927 286 L HN 0.662 nan 8.230 nan 0.000 0.446 287 W N 0.034 121.237 121.300 -0.163 0.000 2.402 287 W HA -0.161 4.499 4.660 -0.000 0.000 0.286 287 W C 2.395 178.836 176.519 -0.131 0.000 1.221 287 W CA 0.781 58.047 57.345 -0.132 0.000 1.257 287 W CB 0.113 29.508 29.460 -0.108 0.000 1.120 287 W HN 0.177 nan 8.180 nan 0.000 0.551 288 A N 0.365 123.241 122.820 0.094 0.000 1.873 288 A HA -0.177 4.143 4.320 0.000 0.000 0.215 288 A C 1.790 179.355 177.584 -0.032 0.000 1.186 288 A CA 1.199 53.235 52.037 -0.002 0.000 0.616 288 A CB -0.949 18.051 19.000 0.000 0.000 0.823 288 A HN 0.071 nan 8.150 nan 0.000 0.442 289 I N -0.356 120.201 120.570 -0.022 0.000 2.264 289 I HA -0.248 3.922 4.170 0.000 0.000 0.248 289 I C 2.348 178.464 176.117 -0.003 0.000 1.111 289 I CA 1.662 62.958 61.300 -0.007 0.000 1.382 289 I CB -0.877 37.127 38.000 0.006 0.000 1.060 289 I HN 0.392 nan 8.210 nan 0.000 0.418 290 M N -0.318 119.243 119.600 -0.065 0.000 2.595 290 M HA 0.097 4.577 4.480 0.000 0.000 0.248 290 M C 1.068 177.314 176.300 -0.089 0.000 1.119 290 M CA 0.554 55.808 55.300 -0.076 0.000 1.079 290 M CB 0.000 32.450 32.600 -0.249 0.000 1.472 290 M HN 0.294 nan 8.290 nan 0.000 0.501 291 A N 1.042 123.787 122.820 -0.125 0.000 2.791 291 A HA -0.103 4.217 4.320 0.000 0.000 0.292 291 A C 0.476 177.862 177.584 -0.330 0.000 1.487 291 A CA 0.530 52.439 52.037 -0.213 0.000 0.760 291 A CB -2.230 16.745 19.000 -0.043 0.000 1.031 291 A HN 0.624 nan 8.150 nan 0.000 0.503 292 A N -0.131 122.488 122.820 -0.335 0.000 2.351 292 A HA 0.677 4.997 4.320 0.000 0.000 0.257 292 A C -1.720 175.607 177.584 -0.428 0.000 1.087 292 A CA -1.165 50.641 52.037 -0.384 0.000 0.798 292 A CB 0.027 18.715 19.000 -0.520 0.000 1.033 292 A HN 0.405 nan 8.150 nan 0.000 0.488 293 P HA 0.199 nan 4.420 nan 0.000 0.269 293 P C -0.862 176.220 177.300 -0.364 0.000 1.209 293 P CA 0.225 62.983 63.100 -0.570 0.000 0.776 293 P CB 0.336 31.628 31.700 -0.679 0.000 0.876 294 L N 3.378 124.316 121.223 -0.474 0.000 2.371 294 L HA 0.376 4.716 4.340 0.000 0.000 0.262 294 L C -0.385 176.350 176.870 -0.225 0.000 1.054 294 L CA -0.280 54.453 54.840 -0.178 0.000 0.924 294 L CB -0.439 41.568 42.059 -0.087 0.000 1.295 294 L HN 0.295 nan 8.230 nan 0.000 0.441 295 F N 2.229 122.264 119.950 0.141 0.000 2.313 295 F HA 0.392 4.919 4.527 0.000 0.000 0.369 295 F C 0.822 176.639 175.800 0.029 0.000 1.109 295 F CA -0.587 57.484 58.000 0.118 0.000 1.132 295 F CB 1.053 40.091 39.000 0.064 0.000 1.291 295 F HN 0.322 nan 8.300 nan 0.000 0.496 296 M N 2.329 122.024 119.600 0.159 0.000 2.248 296 M HA 0.045 4.526 4.480 0.000 0.000 0.345 296 M C 0.330 176.472 176.300 -0.263 0.000 1.243 296 M CA 0.617 55.886 55.300 -0.051 0.000 1.090 296 M CB 0.620 33.145 32.600 -0.125 0.000 1.683 296 M HN 0.449 nan 8.290 nan 0.000 0.450 297 S N 3.454 118.997 115.700 -0.262 0.000 2.745 297 S HA 0.559 5.029 4.470 0.000 0.000 0.283 297 S C -1.248 173.248 174.600 -0.173 0.000 1.170 297 S CA -0.796 57.168 58.200 -0.394 0.000 1.119 297 S CB 0.098 63.150 63.200 -0.248 0.000 1.035 297 S HN 0.863 nan 8.310 nan 0.000 0.483 298 N N 1.749 120.465 118.700 0.027 0.000 3.308 298 N HA 0.355 5.095 4.740 0.000 0.000 0.276 298 N C -2.121 173.632 175.510 0.406 0.000 1.533 298 N CA -0.844 52.269 53.050 0.105 0.000 0.878 298 N CB 0.427 38.912 38.487 -0.003 0.000 1.566 298 N HN 0.192 nan 8.380 nan 0.000 0.546 299 D N 0.231 120.760 120.400 0.214 0.000 2.443 299 D HA 0.297 4.937 4.640 0.000 0.000 0.221 299 D C 0.658 177.042 176.300 0.140 0.000 1.097 299 D CA -0.405 53.787 54.000 0.319 0.000 0.865 299 D CB 0.568 41.536 40.800 0.281 0.000 1.034 299 D HN 0.620 nan 8.370 nan 0.000 0.511 300 L N 3.121 124.356 121.223 0.020 0.000 2.353 300 L HA -0.082 4.258 4.340 0.000 0.000 0.220 300 L C 2.171 179.014 176.870 -0.045 0.000 1.133 300 L CA 0.733 55.516 54.840 -0.094 0.000 0.798 300 L CB -0.036 41.837 42.059 -0.311 0.000 0.922 300 L HN 0.249 nan 8.230 nan 0.000 0.445 301 R N -1.285 119.165 120.500 -0.084 0.000 2.193 301 R HA 0.025 4.365 4.340 0.000 0.000 0.213 301 R C 0.174 176.185 176.300 -0.482 0.000 1.055 301 R CA 0.636 56.576 56.100 -0.265 0.000 0.995 301 R CB 0.097 30.210 30.300 -0.312 0.000 0.893 301 R HN 0.358 nan 8.270 nan 0.000 0.459 302 H N -0.397 118.705 119.070 0.054 0.000 2.488 302 H HA 0.290 4.846 4.556 0.000 0.000 0.237 302 H C -1.226 174.116 175.328 0.023 0.000 1.395 302 H CA -0.431 55.642 56.048 0.041 0.000 1.491 302 H CB 0.459 30.248 29.762 0.045 0.000 1.567 302 H HN 0.042 nan 8.280 nan 0.000 0.508 303 I N 2.038 122.675 120.570 0.111 0.000 2.498 303 I HA 0.232 4.402 4.170 0.000 0.000 0.290 303 I C 0.158 176.332 176.117 0.094 0.000 1.032 303 I CA -0.561 60.797 61.300 0.096 0.000 1.073 303 I CB 1.446 39.527 38.000 0.136 0.000 1.251 303 I HN 0.321 nan 8.210 nan 0.000 0.426 304 S N 6.437 122.178 115.700 0.069 0.000 2.562 304 S HA 0.315 4.785 4.470 0.000 0.000 0.281 304 S C -1.920 172.713 174.600 0.056 0.000 1.333 304 S CA -0.756 57.474 58.200 0.049 0.000 1.052 304 S CB 0.880 64.096 63.200 0.027 0.000 0.884 304 S HN 0.529 nan 8.310 nan 0.000 0.506 305 P HA -0.150 nan 4.420 nan 0.000 0.216 305 P C 1.285 178.589 177.300 0.006 0.000 1.150 305 P CA 1.313 64.415 63.100 0.004 0.000 0.843 305 P CB 0.016 31.701 31.700 -0.026 0.000 0.787 306 Q N -0.643 119.143 119.800 -0.023 0.000 2.046 306 Q HA -0.063 4.277 4.340 0.000 0.000 0.200 306 Q C 2.319 178.435 176.000 0.193 0.000 0.975 306 Q CA 1.939 57.712 55.803 -0.050 0.000 0.836 306 Q CB -1.324 27.213 28.738 -0.335 0.000 0.896 306 Q HN 0.179 nan 8.270 nan 0.000 0.428 307 A N 0.889 123.847 122.820 0.230 0.000 1.930 307 A HA -0.212 4.108 4.320 0.000 0.000 0.217 307 A C 2.005 179.739 177.584 0.249 0.000 1.175 307 A CA 1.579 53.784 52.037 0.281 0.000 0.627 307 A CB -0.463 18.653 19.000 0.192 0.000 0.815 307 A HN 0.263 nan 8.150 nan 0.000 0.443 308 K N -0.158 120.368 120.400 0.211 0.000 2.032 308 K HA -0.134 4.186 4.320 0.000 0.000 0.209 308 K C 2.187 178.818 176.600 0.053 0.000 1.048 308 K CA 1.324 57.716 56.287 0.175 0.000 0.927 308 K CB -0.366 32.166 32.500 0.055 0.000 0.712 308 K HN 0.351 nan 8.250 nan 0.000 0.441 309 A N 1.436 124.293 122.820 0.061 0.000 1.883 309 A HA -0.184 4.136 4.320 0.000 0.000 0.217 309 A C 2.068 179.721 177.584 0.115 0.000 1.186 309 A CA 1.566 53.635 52.037 0.055 0.000 0.624 309 A CB -0.692 18.343 19.000 0.059 0.000 0.822 309 A HN 0.412 nan 8.150 nan 0.000 0.444 310 L N -0.430 120.914 121.223 0.200 0.000 2.056 310 L HA -0.046 4.294 4.340 0.000 0.000 0.207 310 L C 2.211 179.169 176.870 0.147 0.000 1.078 310 L CA 1.683 56.630 54.840 0.178 0.000 0.749 310 L CB -0.559 41.604 42.059 0.173 0.000 0.901 310 L HN 0.381 nan 8.230 nan 0.000 0.433 311 L N -1.045 120.299 121.223 0.202 0.000 2.217 311 L HA -0.127 4.213 4.340 0.000 0.000 0.211 311 L C 1.972 179.067 176.870 0.374 0.000 1.107 311 L CA 0.855 55.877 54.840 0.303 0.000 0.783 311 L CB -0.286 42.019 42.059 0.410 0.000 0.919 311 L HN 0.397 nan 8.230 nan 0.000 0.442 312 Q N -0.970 118.945 119.800 0.192 0.000 2.246 312 Q HA 0.020 4.360 4.340 0.000 0.000 0.202 312 Q C -0.111 175.932 176.000 0.071 0.000 0.883 312 Q CA -0.274 55.594 55.803 0.108 0.000 0.952 312 Q CB 0.301 28.956 28.738 -0.139 0.000 1.078 312 Q HN 0.209 nan 8.270 nan 0.000 0.493 313 D N 1.874 122.327 120.400 0.088 0.000 2.389 313 D HA -0.066 4.574 4.640 0.000 0.000 0.263 313 D C 0.821 177.144 176.300 0.040 0.000 1.255 313 D CA 0.459 54.494 54.000 0.057 0.000 0.914 313 D CB 0.845 41.683 40.800 0.063 0.000 1.116 313 D HN 0.109 nan 8.370 nan 0.000 0.502 314 K N 3.648 124.061 120.400 0.022 0.000 2.026 314 K HA -0.167 4.154 4.320 0.000 0.000 0.208 314 K C 0.890 177.493 176.600 0.004 0.000 1.048 314 K CA 1.258 57.550 56.287 0.008 0.000 0.929 314 K CB 0.220 32.722 32.500 0.002 0.000 0.713 314 K HN 0.425 nan 8.250 nan 0.000 0.439 315 D N 0.286 120.693 120.400 0.012 0.000 2.144 315 D HA -0.127 4.513 4.640 0.000 0.000 0.200 315 D C 2.025 178.330 176.300 0.007 0.000 0.978 315 D CA 1.242 55.249 54.000 0.011 0.000 0.833 315 D CB -0.000 40.812 40.800 0.021 0.000 0.961 315 D HN 0.122 nan 8.370 nan 0.000 0.470 316 V N 1.452 121.373 119.914 0.012 0.000 2.379 316 V HA -0.165 3.955 4.120 0.000 0.000 0.245 316 V C 2.564 178.653 176.094 -0.009 0.000 1.044 316 V CA 0.878 63.183 62.300 0.008 0.000 1.036 316 V CB -0.338 31.496 31.823 0.018 0.000 0.664 316 V HN 0.117 nan 8.190 nan 0.000 0.453 317 I N 0.880 121.444 120.570 -0.011 0.000 2.226 317 I HA -0.235 3.935 4.170 0.000 0.000 0.245 317 I C 2.712 178.790 176.117 -0.066 0.000 1.100 317 I CA 1.457 62.727 61.300 -0.050 0.000 1.374 317 I CB -0.604 37.359 38.000 -0.062 0.000 1.057 317 I HN 0.274 nan 8.210 nan 0.000 0.413 318 A N 1.056 123.850 122.820 -0.042 0.000 1.917 318 A HA -0.217 4.103 4.320 0.000 0.000 0.219 318 A C 2.318 179.876 177.584 -0.044 0.000 1.182 318 A CA 1.683 53.696 52.037 -0.040 0.000 0.633 318 A CB -0.875 18.113 19.000 -0.021 0.000 0.819 318 A HN 0.401 nan 8.150 nan 0.000 0.448 319 I N -0.132 120.417 120.570 -0.036 0.000 2.142 319 I HA -0.288 3.882 4.170 0.000 0.000 0.240 319 I C 2.588 178.666 176.117 -0.066 0.000 1.078 319 I CA 1.624 62.901 61.300 -0.038 0.000 1.343 319 I CB -0.471 37.517 38.000 -0.020 0.000 1.046 319 I HN 0.516 nan 8.210 nan 0.000 0.405 320 N N 0.850 119.501 118.700 -0.082 0.000 2.104 320 N HA -0.213 4.527 4.740 0.000 0.000 0.190 320 N C 1.370 176.767 175.510 -0.189 0.000 1.024 320 N CA 1.282 54.249 53.050 -0.137 0.000 0.853 320 N CB 0.082 38.484 38.487 -0.141 0.000 1.008 320 N HN 0.375 nan 8.380 nan 0.000 0.424 321 Q N 1.234 120.944 119.800 -0.151 0.000 2.253 321 Q HA 0.036 4.376 4.340 0.000 0.000 0.210 321 Q C -0.740 175.212 176.000 -0.081 0.000 0.907 321 Q CA -0.078 55.639 55.803 -0.144 0.000 0.948 321 Q CB -0.626 28.039 28.738 -0.123 0.000 1.033 321 Q HN 0.363 nan 8.270 nan 0.000 0.471 322 D N 1.354 121.714 120.400 -0.068 0.000 2.487 322 D HA -0.021 4.619 4.640 0.000 0.000 0.243 322 D C -1.472 174.831 176.300 0.006 0.000 1.154 322 D CA -1.216 52.764 54.000 -0.033 0.000 0.876 322 D CB 1.169 41.945 40.800 -0.041 0.000 1.161 322 D HN -0.055 nan 8.370 nan 0.000 0.478 323 P HA -0.090 nan 4.420 nan 0.000 0.222 323 P C 1.219 178.557 177.300 0.064 0.000 1.147 323 P CA 0.279 63.407 63.100 0.047 0.000 0.790 323 P CB 0.160 31.876 31.700 0.027 0.000 0.780 324 L N -0.534 120.711 121.223 0.037 0.000 2.156 324 L HA 0.172 4.512 4.340 0.000 0.000 0.208 324 L C 1.386 178.304 176.870 0.081 0.000 1.095 324 L CA 1.618 56.475 54.840 0.029 0.000 0.770 324 L CB -1.448 40.597 42.059 -0.023 0.000 0.914 324 L HN 0.173 nan 8.230 nan 0.000 0.439 325 G N 0.726 109.617 108.800 0.151 0.000 2.356 325 G HA2 -0.358 3.603 3.960 0.000 0.000 0.296 325 G HA3 -0.358 3.603 3.960 0.000 0.000 0.296 325 G C 0.311 175.346 174.900 0.225 0.000 1.022 325 G CA 0.606 45.903 45.100 0.328 0.000 0.961 325 G HN 0.424 nan 8.290 nan 0.000 0.510 326 K N 0.084 120.549 120.400 0.107 0.000 2.253 326 K HA 0.327 4.647 4.320 0.000 0.000 0.277 326 K C 0.638 177.300 176.600 0.102 0.000 1.053 326 K CA -0.469 55.865 56.287 0.078 0.000 0.892 326 K CB 1.058 33.561 32.500 0.006 0.000 1.102 326 K HN 0.495 nan 8.250 nan 0.000 0.469 327 Q N 1.976 121.862 119.800 0.144 0.000 2.332 327 Q HA 0.160 4.500 4.340 0.000 0.000 0.263 327 Q C 0.260 176.361 176.000 0.168 0.000 0.979 327 Q CA -0.258 55.632 55.803 0.145 0.000 0.885 327 Q CB 0.868 29.699 28.738 0.154 0.000 1.218 327 Q HN 0.764 nan 8.270 nan 0.000 0.405 328 G N 2.024 110.896 108.800 0.120 0.000 2.631 328 G HA2 0.321 4.281 3.960 0.000 0.000 0.271 328 G HA3 0.321 4.281 3.960 0.000 0.000 0.271 328 G C -1.135 173.873 174.900 0.181 0.000 1.302 328 G CA 0.160 45.296 45.100 0.060 0.000 1.002 328 G HN 0.783 nan 8.290 nan 0.000 0.519 329 Y N -4.109 116.281 120.300 0.150 0.000 2.713 329 Y HA 0.520 5.071 4.550 0.000 0.000 0.335 329 Y C -0.545 175.075 175.900 -0.467 0.000 1.222 329 Y CA -1.407 56.610 58.100 -0.139 0.000 1.061 329 Y CB 1.023 39.403 38.460 -0.134 0.000 1.314 329 Y HN 0.585 nan 8.280 nan 0.000 0.453 330 Q N 1.765 121.043 119.800 -0.869 0.000 2.295 330 Q HA 0.286 4.626 4.340 0.000 0.000 0.259 330 Q C -0.263 175.562 176.000 -0.291 0.000 0.976 330 Q CA -0.442 54.709 55.803 -1.087 0.000 0.923 330 Q CB 1.329 29.290 28.738 -1.296 0.000 1.185 330 Q HN 0.880 nan 8.270 nan 0.000 0.410 331 L N 5.277 126.405 121.223 -0.158 0.000 2.102 331 L HA 0.124 4.464 4.340 0.000 0.000 0.202 331 L C 0.210 177.054 176.870 -0.044 0.000 1.076 331 L CA 1.473 56.319 54.840 0.011 0.000 0.761 331 L CB 0.075 42.157 42.059 0.037 0.000 0.921 331 L HN 0.757 nan 8.230 nan 0.000 0.444 332 R N -0.484 119.981 120.500 -0.059 0.000 2.710 332 R HA 0.545 4.885 4.340 0.000 0.000 0.270 332 R C -1.647 174.649 176.300 -0.006 0.000 1.021 332 R CA -0.789 55.295 56.100 -0.027 0.000 0.889 332 R CB 1.028 31.344 30.300 0.026 0.000 1.243 332 R HN 0.228 nan 8.270 nan 0.000 0.464 333 Q N 0.973 120.781 119.800 0.013 0.000 2.397 333 Q HA 0.790 5.130 4.340 0.000 0.000 0.275 333 Q C -0.922 175.127 176.000 0.082 0.000 1.090 333 Q CA -1.145 54.693 55.803 0.057 0.000 0.809 333 Q CB 2.767 31.528 28.738 0.039 0.000 1.362 333 Q HN 0.980 nan 8.270 nan 0.000 0.431 334 G N 1.069 109.946 108.800 0.128 0.000 2.405 334 G HA2 0.321 4.281 3.960 0.000 0.000 0.303 334 G HA3 0.321 4.281 3.960 0.000 0.000 0.303 334 G C -0.880 174.143 174.900 0.204 0.000 1.644 334 G CA -0.144 45.038 45.100 0.138 0.000 0.899 334 G HN 0.750 nan 8.290 nan 0.000 0.667 335 D N 0.327 120.812 120.400 0.142 0.000 2.870 335 D HA -0.213 4.427 4.640 0.000 0.000 0.228 335 D C 0.803 177.100 176.300 -0.005 0.000 1.147 335 D CA 1.735 55.816 54.000 0.135 0.000 0.757 335 D CB -1.397 39.572 40.800 0.282 0.000 1.091 335 D HN 1.060 nan 8.370 nan 0.000 0.429 336 N N -1.446 117.233 118.700 -0.035 0.000 2.714 336 N HA -0.253 4.487 4.740 0.000 0.000 0.250 336 N C -0.581 174.752 175.510 -0.295 0.000 1.117 336 N CA 0.995 53.959 53.050 -0.143 0.000 0.719 336 N CB -0.872 37.498 38.487 -0.194 0.000 1.081 336 N HN 0.356 nan 8.380 nan 0.000 0.557 337 F N 0.466 120.419 119.950 0.005 0.000 2.538 337 F HA 0.496 5.023 4.527 0.000 0.000 0.325 337 F C 0.534 176.292 175.800 -0.071 0.000 1.066 337 F CA -0.680 57.258 58.000 -0.104 0.000 0.946 337 F CB 1.538 40.358 39.000 -0.299 0.000 1.199 337 F HN -0.152 nan 8.300 nan 0.000 0.473 338 E N 1.233 121.527 120.200 0.157 0.000 2.272 338 E HA 0.538 4.888 4.350 0.000 0.000 0.269 338 E C -1.585 175.098 176.600 0.139 0.000 0.877 338 E CA -0.823 55.684 56.400 0.179 0.000 0.755 338 E CB 3.036 32.942 29.700 0.344 0.000 1.192 338 E HN 0.214 nan 8.360 nan 0.000 0.422 339 V N 2.995 122.978 119.914 0.114 0.000 2.409 339 V HA 0.395 4.515 4.120 0.000 0.000 0.291 339 V C -1.082 175.105 176.094 0.155 0.000 1.020 339 V CA -0.762 61.607 62.300 0.115 0.000 0.848 339 V CB 0.540 32.387 31.823 0.041 0.000 0.990 339 V HN 0.594 nan 8.190 nan 0.000 0.430 340 W N 2.802 124.069 121.300 -0.054 0.000 2.706 340 W HA 0.764 5.424 4.660 -0.000 0.000 0.346 340 W C 0.092 176.528 176.519 -0.139 0.000 1.071 340 W CA -0.761 56.528 57.345 -0.093 0.000 1.206 340 W CB 1.401 30.817 29.460 -0.072 0.000 1.413 340 W HN 0.664 nan 8.180 nan 0.000 0.542 341 E N 1.203 121.353 120.200 -0.084 0.000 2.366 341 E HA 0.673 5.023 4.350 0.000 0.000 0.278 341 E C -1.405 175.077 176.600 -0.197 0.000 0.923 341 E CA -1.342 55.006 56.400 -0.085 0.000 0.761 341 E CB 2.769 32.437 29.700 -0.053 0.000 1.231 341 E HN 0.455 nan 8.360 nan 0.000 0.443 342 R N 2.322 122.858 120.500 0.059 0.000 2.532 342 R HA 0.400 4.740 4.340 0.000 0.000 0.297 342 R C -2.662 173.586 176.300 -0.087 0.000 0.984 342 R CA -2.266 53.832 56.100 -0.003 0.000 0.884 342 R CB 2.001 32.292 30.300 -0.014 0.000 1.182 342 R HN 0.433 nan 8.270 nan 0.000 0.442 343 P HA 0.156 nan 4.420 nan 0.000 0.282 343 P C -0.682 176.271 177.300 -0.578 0.000 1.274 343 P CA -0.009 62.386 63.100 -1.175 0.000 0.770 343 P CB 0.962 32.019 31.700 -1.072 0.000 0.867 344 L N 1.830 122.728 121.223 -0.541 0.000 2.421 344 L HA 0.511 4.852 4.340 0.000 0.000 0.267 344 L C 1.277 178.013 176.870 -0.224 0.000 1.036 344 L CA -0.959 53.724 54.840 -0.262 0.000 0.829 344 L CB 0.850 42.818 42.059 -0.151 0.000 1.437 344 L HN 0.344 nan 8.230 nan 0.000 0.488 345 S N -1.133 114.496 115.700 -0.119 0.000 2.632 345 S HA 0.503 4.974 4.470 0.000 0.000 0.267 345 S C 0.748 175.316 174.600 -0.054 0.000 1.276 345 S CA 0.016 58.170 58.200 -0.078 0.000 0.998 345 S CB 1.196 64.371 63.200 -0.041 0.000 0.953 345 S HN 1.112 nan 8.310 nan 0.000 0.547 346 G N 0.379 109.161 108.800 -0.029 0.000 2.198 346 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 346 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 346 G C 0.395 175.303 174.900 0.013 0.000 1.042 346 G CA -0.123 44.975 45.100 -0.003 0.000 0.791 346 G HN 1.575 nan 8.290 nan 0.000 0.502 347 L N -3.686 117.538 121.223 0.002 0.000 4.001 347 L HA -0.225 4.115 4.340 0.000 0.000 0.413 347 L C 1.233 178.165 176.870 0.104 0.000 1.185 347 L CA 0.901 55.773 54.840 0.052 0.000 0.963 347 L CB -2.108 40.007 42.059 0.093 0.000 1.976 347 L HN 1.476 nan 8.230 nan 0.000 0.939 348 A N -1.264 121.563 122.820 0.011 0.000 2.281 348 A HA 0.805 5.125 4.320 0.000 0.000 0.329 348 A C -0.893 176.672 177.584 -0.031 0.000 1.122 348 A CA -0.256 51.833 52.037 0.086 0.000 0.850 348 A CB 0.777 19.807 19.000 0.051 0.000 1.207 348 A HN 0.270 nan 8.150 nan 0.000 0.495 349 W N -0.971 120.344 121.300 0.026 0.000 3.032 349 W HA 0.611 5.271 4.660 0.000 0.000 0.335 349 W C -0.068 176.450 176.519 -0.001 0.000 1.154 349 W CA -0.056 57.297 57.345 0.014 0.000 1.204 349 W CB 2.162 31.632 29.460 0.017 0.000 1.416 349 W HN 0.899 nan 8.180 nan 0.000 0.521 350 A N 1.920 124.867 122.820 0.212 0.000 2.305 350 A HA 0.882 5.202 4.320 0.000 0.000 0.322 350 A C -1.339 176.329 177.584 0.139 0.000 1.187 350 A CA -0.624 51.490 52.037 0.128 0.000 0.825 350 A CB 0.926 19.962 19.000 0.061 0.000 1.164 350 A HN 0.460 nan 8.150 nan 0.000 0.498 351 V N 1.056 121.022 119.914 0.087 0.000 2.709 351 V HA 0.759 4.880 4.120 0.000 0.000 0.308 351 V C 0.114 176.234 176.094 0.045 0.000 1.062 351 V CA -0.265 62.073 62.300 0.064 0.000 0.901 351 V CB 1.710 33.550 31.823 0.028 0.000 1.003 351 V HN 1.311 nan 8.190 nan 0.000 0.425 352 A N 5.792 128.652 122.820 0.066 0.000 2.356 352 A HA 0.943 5.263 4.320 0.000 0.000 0.310 352 A C -0.779 176.841 177.584 0.061 0.000 1.075 352 A CA -0.604 51.458 52.037 0.042 0.000 0.746 352 A CB 1.384 20.386 19.000 0.003 0.000 1.221 352 A HN 0.804 nan 8.150 nan 0.000 0.443 353 M N 3.463 123.073 119.600 0.016 0.000 2.125 353 M HA 0.460 4.940 4.480 0.000 0.000 0.321 353 M C -1.086 175.226 176.300 0.019 0.000 0.983 353 M CA 0.068 55.355 55.300 -0.021 0.000 0.934 353 M CB 1.374 33.920 32.600 -0.090 0.000 1.542 353 M HN 0.541 nan 8.290 nan 0.000 0.424 354 I N 2.198 122.807 120.570 0.065 0.000 2.412 354 I HA 0.366 4.536 4.170 0.000 0.000 0.296 354 I C -0.112 176.097 176.117 0.153 0.000 0.987 354 I CA -0.840 60.519 61.300 0.098 0.000 1.180 354 I CB 1.612 39.674 38.000 0.103 0.000 1.340 354 I HN 0.586 nan 8.210 nan 0.000 0.455 355 N N 5.043 123.811 118.700 0.114 0.000 2.462 355 N HA 0.216 4.956 4.740 0.000 0.000 0.242 355 N C 0.475 175.973 175.510 -0.020 0.000 1.010 355 N CA -0.349 52.697 53.050 -0.007 0.000 0.939 355 N CB 0.847 39.343 38.487 0.015 0.000 1.127 355 N HN 0.383 nan 8.380 nan 0.000 0.509 356 R N 1.695 122.163 120.500 -0.053 0.000 2.310 356 R HA 0.035 4.376 4.340 0.000 0.000 0.202 356 R C 0.044 176.353 176.300 0.015 0.000 0.933 356 R CA 0.040 56.178 56.100 0.063 0.000 1.054 356 R CB -0.113 30.230 30.300 0.071 0.000 0.985 356 R HN 0.653 nan 8.270 nan 0.000 0.489 357 Q N 1.689 121.429 119.800 -0.100 0.000 2.286 357 Q HA -0.017 4.323 4.340 0.000 0.000 0.267 357 Q C -0.455 175.525 176.000 -0.033 0.000 1.028 357 Q CA 0.459 56.216 55.803 -0.077 0.000 0.901 357 Q CB 0.570 29.224 28.738 -0.140 0.000 1.183 357 Q HN 0.147 nan 8.270 nan 0.000 0.392 358 E N 5.195 125.396 120.200 0.003 0.000 2.542 358 E HA 0.267 4.617 4.350 0.000 0.000 0.224 358 E C -0.598 175.997 176.600 -0.008 0.000 1.110 358 E CA -0.057 56.342 56.400 -0.001 0.000 1.350 358 E CB 0.285 30.016 29.700 0.051 0.000 1.302 358 E HN 0.521 nan 8.360 nan 0.000 0.435 359 I N -1.162 119.399 120.570 -0.015 0.000 2.908 359 I HA 0.483 4.653 4.170 0.000 0.000 0.300 359 I C -0.111 176.001 176.117 -0.008 0.000 1.385 359 I CA -0.069 61.226 61.300 -0.008 0.000 1.004 359 I CB 1.653 39.653 38.000 0.000 0.000 1.309 359 I HN 0.320 nan 8.210 nan 0.000 0.449 360 G N 3.215 112.014 108.800 -0.000 0.000 2.584 360 G HA2 0.125 4.085 3.960 0.000 0.000 0.229 360 G HA3 0.125 4.085 3.960 0.000 0.000 0.229 360 G C -0.155 174.752 174.900 0.012 0.000 1.320 360 G CA -0.150 44.955 45.100 0.009 0.000 0.891 360 G HN 1.344 nan 8.290 nan 0.000 0.573 361 G N -0.724 108.093 108.800 0.029 0.000 3.075 361 G HA2 0.811 4.771 3.960 0.000 0.000 0.253 361 G HA3 0.811 4.771 3.960 0.000 0.000 0.253 361 G C -2.861 172.078 174.900 0.065 0.000 1.353 361 G CA -0.474 44.650 45.100 0.041 0.000 1.051 361 G HN 0.721 nan 8.290 nan 0.000 0.553 362 P HA 0.262 nan 4.420 nan 0.000 0.265 362 P C -0.452 176.972 177.300 0.207 0.000 1.193 362 P CA 0.193 63.382 63.100 0.148 0.000 0.765 362 P CB 0.653 32.451 31.700 0.163 0.000 0.823 363 R N 1.668 122.298 120.500 0.218 0.000 2.637 363 R HA 0.493 4.834 4.340 0.000 0.000 0.291 363 R C -0.256 176.143 176.300 0.165 0.000 0.963 363 R CA -0.635 55.609 56.100 0.240 0.000 0.901 363 R CB 1.209 31.679 30.300 0.282 0.000 1.160 363 R HN 0.358 nan 8.270 nan 0.000 0.457 364 S N 2.494 118.193 115.700 -0.002 0.000 2.499 364 S HA 0.205 4.675 4.470 0.000 0.000 0.275 364 S C -1.376 173.143 174.600 -0.136 0.000 1.257 364 S CA -0.185 57.824 58.200 -0.319 0.000 1.050 364 S CB 0.272 63.282 63.200 -0.318 0.000 0.937 364 S HN 0.458 nan 8.310 nan 0.000 0.490 365 Y N 3.171 123.225 120.300 -0.409 0.000 2.425 365 Y HA 0.509 5.060 4.550 0.000 0.000 0.344 365 Y C -0.352 175.343 175.900 -0.343 0.000 0.969 365 Y CA -0.435 57.322 58.100 -0.572 0.000 1.052 365 Y CB 2.056 39.975 38.460 -0.901 0.000 1.215 365 Y HN 0.582 nan 8.280 nan 0.000 0.451 366 T N 7.402 121.451 114.554 -0.843 0.000 2.879 366 T HA 0.559 4.909 4.350 0.000 0.000 0.290 366 T C -1.390 172.925 174.700 -0.640 0.000 0.993 366 T CA -0.475 61.307 62.100 -0.530 0.000 0.975 366 T CB 0.903 69.565 68.868 -0.345 0.000 0.981 366 T HN 0.614 nan 8.240 nan 0.000 0.439 367 I N 2.032 122.386 120.570 -0.359 0.000 2.686 367 I HA 0.714 4.884 4.170 0.000 0.000 0.295 367 I C -0.440 175.576 176.117 -0.168 0.000 1.114 367 I CA -1.178 59.967 61.300 -0.258 0.000 1.038 367 I CB 1.549 39.480 38.000 -0.116 0.000 1.238 367 I HN 0.742 nan 8.210 nan 0.000 0.420 368 A N 5.683 128.405 122.820 -0.162 0.000 2.451 368 A HA 0.279 4.599 4.320 0.000 0.000 0.266 368 A C 1.127 178.620 177.584 -0.152 0.000 1.119 368 A CA 0.072 52.015 52.037 -0.157 0.000 0.786 368 A CB 0.368 19.254 19.000 -0.190 0.000 1.061 368 A HN 0.985 nan 8.150 nan 0.000 0.503 369 V N 0.924 120.763 119.914 -0.126 0.000 2.867 369 V HA -0.137 3.983 4.120 0.000 0.000 0.260 369 V C 2.003 178.020 176.094 -0.129 0.000 1.099 369 V CA 2.185 64.419 62.300 -0.109 0.000 1.122 369 V CB -1.360 30.441 31.823 -0.037 0.000 0.708 369 V HN 1.002 nan 8.190 nan 0.000 0.490 370 A N 0.479 123.139 122.820 -0.266 0.000 2.121 370 A HA -0.025 4.295 4.320 0.000 0.000 0.218 370 A C 2.317 179.798 177.584 -0.172 0.000 1.154 370 A CA 1.701 53.511 52.037 -0.379 0.000 0.679 370 A CB -0.600 17.858 19.000 -0.904 0.000 0.795 370 A HN 0.635 nan 8.150 nan 0.000 0.458 371 S N -0.575 115.030 115.700 -0.158 0.000 2.501 371 S HA 0.249 4.719 4.470 0.000 0.000 0.220 371 S C 0.576 175.106 174.600 -0.118 0.000 0.997 371 S CA -0.084 58.049 58.200 -0.113 0.000 0.919 371 S CB -0.164 62.974 63.200 -0.103 0.000 0.778 371 S HN 0.468 nan 8.310 nan 0.000 0.523 372 L N 1.115 122.244 121.223 -0.156 0.000 2.375 372 L HA 0.522 4.862 4.340 0.000 0.000 0.271 372 L C 1.267 177.866 176.870 -0.451 0.000 1.107 372 L CA -0.306 54.385 54.840 -0.248 0.000 0.806 372 L CB 0.291 42.221 42.059 -0.216 0.000 1.146 372 L HN 0.343 nan 8.230 nan 0.000 0.447 373 G N 1.559 109.840 108.800 -0.865 0.000 2.273 373 G HA2 -0.330 3.631 3.960 0.000 0.000 0.280 373 G HA3 -0.330 3.631 3.960 0.000 0.000 0.280 373 G C 0.597 175.040 174.900 -0.761 0.000 1.047 373 G CA 0.620 44.649 45.100 -1.786 0.000 0.869 373 G HN 0.808 nan 8.290 nan 0.000 0.502 374 K N -2.410 117.780 120.400 -0.349 0.000 3.016 374 K HA -0.265 4.055 4.320 0.000 0.000 0.262 374 K C 1.853 178.450 176.600 -0.006 0.000 1.043 374 K CA 1.526 57.773 56.287 -0.067 0.000 0.761 374 K CB -1.434 31.109 32.500 0.072 0.000 1.230 374 K HN 2.276 nan 8.250 nan 0.000 0.485 375 G N -1.151 107.644 108.800 -0.008 0.000 2.268 375 G HA2 -0.389 3.571 3.960 0.000 0.000 0.240 375 G HA3 -0.389 3.571 3.960 0.000 0.000 0.240 375 G C 0.520 175.546 174.900 0.210 0.000 1.010 375 G CA 0.760 45.968 45.100 0.180 0.000 0.618 375 G HN 0.769 nan 8.290 nan 0.000 0.516 376 V N -1.683 118.261 119.914 0.050 0.000 3.644 376 V HA 0.740 4.860 4.120 0.000 0.000 0.267 376 V C 2.498 178.628 176.094 0.061 0.000 1.277 376 V CA 1.285 63.614 62.300 0.049 0.000 1.096 376 V CB 0.011 31.890 31.823 0.094 0.000 0.828 376 V HN 1.375 nan 8.190 nan 0.000 0.446 377 A N -0.154 122.628 122.820 -0.064 0.000 1.933 377 A HA -0.132 4.188 4.320 0.000 0.000 0.218 377 A C 1.861 179.500 177.584 0.091 0.000 1.175 377 A CA 2.175 54.186 52.037 -0.045 0.000 0.628 377 A CB -0.874 17.854 19.000 -0.452 0.000 0.814 377 A HN 0.719 nan 8.150 nan 0.000 0.444 378 c N -0.523 118.155 118.600 0.130 0.000 2.849 378 c HA 0.334 4.904 4.570 0.000 0.000 0.271 378 c C 0.448 174.700 174.090 0.271 0.000 1.519 378 c CA -0.914 55.544 56.329 0.216 0.000 1.783 378 c CB -2.030 40.612 42.510 0.220 0.000 2.869 378 c HN 0.620 nan 8.230 nan 0.000 0.527 379 N N 1.934 120.671 118.700 0.061 0.000 2.425 379 N HA 0.251 4.991 4.740 0.000 0.000 0.268 379 N C -1.375 174.079 175.510 -0.093 0.000 0.991 379 N CA -1.227 51.678 53.050 -0.241 0.000 0.931 379 N CB 1.759 39.866 38.487 -0.632 0.000 1.130 379 N HN 0.101 nan 8.380 nan 0.000 0.493 380 P HA 0.124 nan 4.420 nan 0.000 0.227 380 P C -0.568 176.814 177.300 0.137 0.000 1.161 380 P CA 0.567 63.662 63.100 -0.008 0.000 0.788 380 P CB 0.514 32.217 31.700 0.006 0.000 0.822 381 A N -0.954 121.967 122.820 0.167 0.000 2.581 381 A HA 0.653 4.973 4.320 0.000 0.000 0.290 381 A C -1.162 176.575 177.584 0.256 0.000 1.119 381 A CA -0.228 51.957 52.037 0.247 0.000 0.670 381 A CB 0.980 20.143 19.000 0.271 0.000 1.280 381 A HN 0.294 nan 8.150 nan 0.000 0.425 382 c N -1.889 116.883 118.600 0.288 0.000 3.090 382 c HA 0.864 5.434 4.570 0.000 0.000 0.305 382 c C -0.915 173.308 174.090 0.222 0.000 1.292 382 c CA -1.007 55.465 56.329 0.239 0.000 1.482 382 c CB 0.572 43.181 42.510 0.166 0.000 1.897 382 c HN 1.130 nan 8.230 nan 0.000 0.469 383 F N 1.980 121.896 119.950 -0.057 0.000 2.415 383 F HA 0.787 5.313 4.527 -0.000 0.000 0.348 383 F C -0.205 175.533 175.800 -0.104 0.000 1.119 383 F CA -0.994 56.853 58.000 -0.256 0.000 1.069 383 F CB 0.714 39.395 39.000 -0.532 0.000 1.124 383 F HN 0.574 nan 8.300 nan 0.000 0.472 384 I N 5.496 125.728 120.570 -0.563 0.000 2.378 384 I HA 0.297 4.467 4.170 0.000 0.000 0.291 384 I C -0.633 175.269 176.117 -0.359 0.000 0.992 384 I CA -0.470 60.621 61.300 -0.349 0.000 1.154 384 I CB 1.786 39.534 38.000 -0.419 0.000 1.315 384 I HN 0.506 nan 8.210 nan 0.000 0.448 385 T N 5.320 119.815 114.554 -0.099 0.000 2.792 385 T HA 0.239 4.589 4.350 0.000 0.000 0.280 385 T C -0.367 174.325 174.700 -0.013 0.000 0.990 385 T CA -0.532 61.563 62.100 -0.009 0.000 0.960 385 T CB 1.646 70.583 68.868 0.115 0.000 0.939 385 T HN 0.525 nan 8.240 nan 0.000 0.439 386 Q N 3.200 122.994 119.800 -0.009 0.000 2.288 386 Q HA 0.354 4.694 4.340 0.000 0.000 0.258 386 Q C 0.078 176.094 176.000 0.026 0.000 0.957 386 Q CA -0.302 55.503 55.803 0.004 0.000 0.919 386 Q CB 0.516 29.261 28.738 0.010 0.000 1.185 386 Q HN 0.705 nan 8.270 nan 0.000 0.408 387 L N 3.459 124.698 121.223 0.026 0.000 2.349 387 L HA 0.262 4.602 4.340 0.000 0.000 0.200 387 L C 0.172 177.065 176.870 0.038 0.000 1.064 387 L CA 0.271 55.131 54.840 0.034 0.000 0.821 387 L CB 0.315 42.391 42.059 0.028 0.000 1.027 387 L HN 0.525 nan 8.230 nan 0.000 0.476 388 L N 0.033 121.274 121.223 0.030 0.000 2.370 388 L HA 0.341 4.681 4.340 0.000 0.000 0.266 388 L C -1.797 175.094 176.870 0.035 0.000 1.002 388 L CA -1.541 53.319 54.840 0.033 0.000 0.818 388 L CB 2.512 44.572 42.059 0.001 0.000 1.325 388 L HN -0.266 nan 8.230 nan 0.000 0.418 389 P HA -0.027 nan 4.420 nan 0.000 0.227 389 P C -0.020 177.363 177.300 0.138 0.000 1.161 389 P CA 0.663 63.824 63.100 0.101 0.000 0.788 389 P CB 0.402 32.183 31.700 0.135 0.000 0.822 390 V N -3.672 116.300 119.914 0.097 0.000 3.001 390 V HA 0.548 4.668 4.120 0.000 0.000 0.314 390 V C -0.275 175.857 176.094 0.062 0.000 1.099 390 V CA -1.749 60.602 62.300 0.083 0.000 0.989 390 V CB 2.264 34.128 31.823 0.068 0.000 1.040 390 V HN -0.258 nan 8.190 nan 0.000 0.434 391 K N 2.165 122.599 120.400 0.056 0.000 2.234 391 K HA 0.640 4.960 4.320 0.000 0.000 0.282 391 K C -0.416 176.213 176.600 0.048 0.000 1.039 391 K CA -0.534 55.782 56.287 0.049 0.000 0.928 391 K CB 0.745 33.273 32.500 0.047 0.000 1.039 391 K HN 0.898 nan 8.250 nan 0.000 0.470 392 R N 3.597 124.126 120.500 0.049 0.000 2.647 392 R HA 0.105 4.445 4.340 0.000 0.000 0.260 392 R C -1.399 174.932 176.300 0.051 0.000 1.154 392 R CA -0.660 55.470 56.100 0.050 0.000 1.029 392 R CB 0.956 31.280 30.300 0.042 0.000 1.262 392 R HN 0.541 nan 8.270 nan 0.000 0.437 393 K N 4.471 124.919 120.400 0.079 0.000 2.368 393 K HA 0.167 4.487 4.320 0.000 0.000 0.282 393 K C 0.699 177.295 176.600 -0.007 0.000 1.035 393 K CA -0.044 56.299 56.287 0.093 0.000 0.973 393 K CB 0.948 33.597 32.500 0.250 0.000 0.957 393 K HN 0.498 nan 8.250 nan 0.000 0.474 394 L N 1.455 122.581 121.223 -0.161 0.000 2.425 394 L HA 0.184 4.524 4.340 0.000 0.000 0.215 394 L C 1.050 177.846 176.870 -0.124 0.000 1.065 394 L CA 0.265 55.051 54.840 -0.089 0.000 0.842 394 L CB 0.030 42.069 42.059 -0.034 0.000 1.033 394 L HN 1.033 nan 8.230 nan 0.000 0.474 395 G N -0.282 108.177 108.800 -0.568 0.000 2.373 395 G HA2 -0.123 3.837 3.960 0.000 0.000 0.634 395 G HA3 -0.123 3.837 3.960 0.000 0.000 0.634 395 G C -1.030 173.574 174.900 -0.492 0.000 1.267 395 G CA -0.961 43.870 45.100 -0.447 0.000 1.008 395 G HN -0.123 nan 8.290 nan 0.000 0.497 396 F N 0.128 120.067 119.950 -0.017 0.000 2.412 396 F HA 0.653 5.179 4.527 -0.000 0.000 0.348 396 F C 0.182 175.969 175.800 -0.022 0.000 1.102 396 F CA 0.191 58.264 58.000 0.121 0.000 1.196 396 F CB 1.135 40.239 39.000 0.172 0.000 1.144 396 F HN 0.370 nan 8.300 nan 0.000 0.541 397 Y N 1.460 121.855 120.300 0.159 0.000 2.338 397 Y HA 0.294 4.845 4.550 0.001 0.000 0.333 397 Y C -0.005 175.983 175.900 0.146 0.000 0.968 397 Y CA -1.136 57.023 58.100 0.098 0.000 1.123 397 Y CB 1.220 39.690 38.460 0.017 0.000 1.165 397 Y HN 0.558 nan 8.280 nan 0.000 0.452 398 E N 1.587 121.915 120.200 0.212 0.000 2.349 398 E HA -0.058 4.292 4.350 0.000 0.000 0.262 398 E C 0.017 176.771 176.600 0.257 0.000 1.088 398 E CA -0.401 56.128 56.400 0.216 0.000 0.899 398 E CB 0.843 30.629 29.700 0.144 0.000 1.044 398 E HN 0.808 nan 8.360 nan 0.000 0.420 399 W N 2.011 123.352 121.300 0.067 0.000 2.305 399 W HA -0.245 4.415 4.660 -0.000 0.000 0.308 399 W C 2.241 178.777 176.519 0.029 0.000 1.226 399 W CA 2.450 59.820 57.345 0.042 0.000 1.253 399 W CB -0.501 28.976 29.460 0.028 0.000 1.146 399 W HN 0.606 nan 8.180 nan 0.000 0.507 400 T N -2.043 112.540 114.554 0.049 0.000 3.148 400 T HA 0.095 4.445 4.350 0.000 0.000 0.253 400 T C 1.106 175.750 174.700 -0.093 0.000 1.134 400 T CA 0.458 62.489 62.100 -0.114 0.000 1.051 400 T CB -0.724 68.134 68.868 -0.017 0.000 0.959 400 T HN 0.091 nan 8.240 nan 0.000 0.525 401 S N 0.506 116.194 115.700 -0.020 0.000 2.713 401 S HA 0.695 5.165 4.470 0.000 0.000 0.277 401 S C -0.283 174.327 174.600 0.016 0.000 1.168 401 S CA -1.115 57.093 58.200 0.013 0.000 0.994 401 S CB 1.125 64.363 63.200 0.063 0.000 1.054 401 S HN 0.432 nan 8.310 nan 0.000 0.555 402 R N -0.436 120.095 120.500 0.053 0.000 2.686 402 R HA 0.561 4.902 4.340 0.000 0.000 0.286 402 R C -1.241 175.127 176.300 0.114 0.000 0.969 402 R CA -0.576 55.535 56.100 0.018 0.000 0.898 402 R CB 1.653 31.926 30.300 -0.044 0.000 1.183 402 R HN 0.609 nan 8.270 nan 0.000 0.456 403 L N 2.675 123.901 121.223 0.004 0.000 2.295 403 L HA 0.527 4.868 4.340 0.000 0.000 0.285 403 L C -0.550 176.290 176.870 -0.049 0.000 1.035 403 L CA -0.596 54.228 54.840 -0.026 0.000 0.806 403 L CB 1.118 43.046 42.059 -0.218 0.000 1.214 403 L HN 0.541 nan 8.230 nan 0.000 0.426 404 R N 3.382 123.884 120.500 0.003 0.000 2.439 404 R HA 0.528 4.868 4.340 0.000 0.000 0.310 404 R C -1.416 174.890 176.300 0.010 0.000 0.955 404 R CA -0.260 55.822 56.100 -0.029 0.000 0.853 404 R CB 1.726 32.026 30.300 0.001 0.000 1.171 404 R HN 0.671 nan 8.270 nan 0.000 0.449 405 S N 1.769 117.455 115.700 -0.023 0.000 2.599 405 S HA 0.425 4.895 4.470 0.000 0.000 0.294 405 S C -1.540 173.040 174.600 -0.034 0.000 1.094 405 S CA -0.669 57.556 58.200 0.041 0.000 0.931 405 S CB 1.438 64.663 63.200 0.042 0.000 1.093 405 S HN 0.625 nan 8.310 nan 0.000 0.488 406 H N 0.725 119.834 119.070 0.065 0.000 2.511 406 H HA 0.563 5.120 4.556 0.000 0.000 0.328 406 H C -0.772 174.615 175.328 0.098 0.000 1.044 406 H CA -0.239 55.862 56.048 0.089 0.000 1.212 406 H CB 0.550 30.354 29.762 0.070 0.000 1.428 406 H HN 0.331 nan 8.280 nan 0.000 0.483 407 I N 2.979 123.674 120.570 0.208 0.000 2.389 407 I HA 0.205 4.375 4.170 0.000 0.000 0.288 407 I C -0.156 176.048 176.117 0.145 0.000 0.999 407 I CA -1.007 60.396 61.300 0.171 0.000 1.129 407 I CB 1.181 39.301 38.000 0.199 0.000 1.288 407 I HN 0.541 nan 8.210 nan 0.000 0.444 408 N N 6.788 125.543 118.700 0.091 0.000 2.441 408 N HA 0.121 4.861 4.740 0.000 0.000 0.251 408 N C -2.442 173.070 175.510 0.003 0.000 1.242 408 N CA -1.229 51.849 53.050 0.047 0.000 0.898 408 N CB 0.000 38.503 38.487 0.026 0.000 1.100 408 N HN 0.248 nan 8.380 nan 0.000 0.443 409 P HA -0.043 nan 4.420 nan 0.000 0.261 409 P C 0.504 177.703 177.300 -0.167 0.000 1.183 409 P CA 0.860 63.915 63.100 -0.076 0.000 0.761 409 P CB 0.025 31.684 31.700 -0.069 0.000 0.785 410 T N -0.687 113.755 114.554 -0.187 0.000 6.885 410 T HA -0.186 4.164 4.350 0.000 0.000 0.286 410 T C 0.626 175.115 174.700 -0.353 0.000 2.119 410 T CA 0.969 62.816 62.100 -0.420 0.000 3.358 410 T CB -2.308 65.947 68.868 -1.023 0.000 1.764 410 T HN 0.649 nan 8.240 nan 0.000 1.202 411 G N -0.776 107.925 108.800 -0.165 0.000 2.552 411 G HA2 0.655 4.615 3.960 0.000 0.000 0.318 411 G HA3 0.655 4.615 3.960 0.000 0.000 0.318 411 G C -0.767 174.109 174.900 -0.041 0.000 1.240 411 G CA -0.171 44.856 45.100 -0.121 0.000 1.002 411 G HN 0.645 nan 8.290 nan 0.000 0.493 412 T N -0.614 113.913 114.554 -0.044 0.000 2.952 412 T HA 0.438 4.788 4.350 0.000 0.000 0.305 412 T C -0.783 173.911 174.700 -0.010 0.000 1.064 412 T CA -0.292 61.797 62.100 -0.018 0.000 1.008 412 T CB 1.945 70.787 68.868 -0.042 0.000 1.078 412 T HN 0.346 nan 8.240 nan 0.000 0.459 413 V N 3.633 123.553 119.914 0.010 0.000 2.394 413 V HA 0.537 4.658 4.120 0.000 0.000 0.282 413 V C -0.491 175.605 176.094 0.002 0.000 1.031 413 V CA -0.715 61.593 62.300 0.014 0.000 0.881 413 V CB 1.387 33.226 31.823 0.027 0.000 0.982 413 V HN 0.674 nan 8.190 nan 0.000 0.451 414 L N 6.982 128.206 121.223 0.002 0.000 2.313 414 L HA 0.654 4.994 4.340 0.000 0.000 0.283 414 L C -0.747 176.126 176.870 0.004 0.000 1.013 414 L CA 0.200 55.041 54.840 0.002 0.000 0.816 414 L CB 1.181 43.240 42.059 -0.001 0.000 1.236 414 L HN 0.519 nan 8.230 nan 0.000 0.419 415 L N 4.256 125.481 121.223 0.003 0.000 2.354 415 L HA 0.595 4.935 4.340 0.000 0.000 0.269 415 L C -0.650 176.229 176.870 0.016 0.000 1.005 415 L CA -0.674 54.161 54.840 -0.009 0.000 0.819 415 L CB 2.060 44.092 42.059 -0.046 0.000 1.311 415 L HN 0.588 nan 8.230 nan 0.000 0.423 416 Q N 2.157 121.970 119.800 0.022 0.000 2.331 416 Q HA 0.563 4.903 4.340 0.000 0.000 0.267 416 Q C -1.725 174.313 176.000 0.063 0.000 1.006 416 Q CA -0.767 55.071 55.803 0.057 0.000 0.818 416 Q CB 1.760 30.535 28.738 0.061 0.000 1.276 416 Q HN 0.414 nan 8.270 nan 0.000 0.450 417 L N 3.431 124.718 121.223 0.107 0.000 2.296 417 L HA 0.447 4.787 4.340 0.000 0.000 0.286 417 L C -0.698 176.276 176.870 0.174 0.000 1.023 417 L CA -0.179 54.730 54.840 0.114 0.000 0.812 417 L CB 1.719 43.846 42.059 0.115 0.000 1.223 417 L HN 0.625 nan 8.230 nan 0.000 0.421 418 E N 2.479 122.778 120.200 0.165 0.000 2.182 418 E HA 0.265 4.615 4.350 0.000 0.000 0.258 418 E C -0.554 176.152 176.600 0.177 0.000 0.879 418 E CA -0.378 56.121 56.400 0.165 0.000 0.754 418 E CB 0.779 30.568 29.700 0.148 0.000 1.162 418 E HN 0.406 nan 8.360 nan 0.000 0.419 419 N N 1.753 120.561 118.700 0.180 0.000 2.479 419 N HA -0.032 4.708 4.740 0.000 0.000 0.257 419 N C 0.569 176.174 175.510 0.158 0.000 1.232 419 N CA 0.525 53.679 53.050 0.173 0.000 0.920 419 N CB 1.121 39.709 38.487 0.167 0.000 1.105 419 N HN 0.559 nan 8.380 nan 0.000 0.444 420 T N 0.366 115.026 114.554 0.176 0.000 3.148 420 T HA 0.076 4.426 4.350 0.000 0.000 0.253 420 T C 1.741 176.511 174.700 0.116 0.000 1.134 420 T CA 0.284 62.492 62.100 0.180 0.000 1.051 420 T CB -0.117 68.894 68.868 0.238 0.000 0.959 420 T HN 0.502 nan 8.240 nan 0.000 0.525 421 M N 1.366 121.021 119.600 0.092 0.000 2.700 421 M HA 0.096 4.576 4.480 0.000 0.000 0.249 421 M C 0.842 177.176 176.300 0.056 0.000 1.082 421 M CA 0.689 56.026 55.300 0.062 0.000 1.077 421 M CB -0.331 32.299 32.600 0.051 0.000 1.477 421 M HN 0.646 nan 8.290 nan 0.000 0.529 422 Q N 0.000 119.839 119.800 0.065 0.000 2.315 422 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 422 Q CA 0.000 55.833 55.803 0.051 0.000 1.022 422 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 422 Q HN 0.000 nan 8.270 nan 0.000 0.481