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 3gxp_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 cEWPLYMWPF 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 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 0.000 176.900 176.870 0.051 0.000 1.165 32 L CA 0.000 54.891 54.840 0.085 0.000 0.813 32 L CB 0.000 42.155 42.059 0.160 0.000 0.961 33 D N 2.226 122.636 120.400 0.017 0.000 2.982 33 D HA 0.128 4.764 4.640 -0.006 0.000 0.238 33 D C 0.774 177.091 176.300 0.028 0.000 1.168 33 D CA 0.275 54.283 54.000 0.013 0.000 0.947 33 D CB 0.108 40.902 40.800 -0.011 0.000 1.147 33 D HN 0.562 nan 8.370 nan 0.000 0.450 34 N N -0.185 118.547 118.700 0.052 0.000 2.230 34 N HA 0.103 4.839 4.740 -0.006 0.000 0.202 34 N C 1.385 176.937 175.510 0.069 0.000 1.119 34 N CA 0.376 53.461 53.050 0.059 0.000 0.851 34 N CB 0.271 38.804 38.487 0.077 0.000 0.990 34 N HN 0.160 nan 8.380 nan 0.000 0.497 35 G N -0.079 108.762 108.800 0.070 0.000 2.179 35 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.260 35 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.260 35 G C -0.323 174.642 174.900 0.108 0.000 0.977 35 G CA 0.551 45.697 45.100 0.077 0.000 0.641 35 G HN 0.345 nan 8.290 nan 0.000 0.533 36 L N -1.082 120.219 121.223 0.129 0.000 2.304 36 L HA 0.706 5.043 4.340 -0.006 0.000 0.268 36 L C 1.645 178.641 176.870 0.211 0.000 1.010 36 L CA -0.603 54.339 54.840 0.170 0.000 0.813 36 L CB 1.568 43.732 42.059 0.175 0.000 1.315 36 L HN 1.158 nan 8.230 nan 0.000 0.445 37 A N 0.525 123.502 122.820 0.262 0.000 2.783 37 A HA -0.195 4.121 4.320 -0.006 0.000 0.292 37 A C 1.552 179.443 177.584 0.512 0.000 1.495 37 A CA 0.685 52.964 52.037 0.402 0.000 0.787 37 A CB -1.270 18.040 19.000 0.515 0.000 1.017 37 A HN 0.753 nan 8.150 nan 0.000 0.516 38 R N -0.050 120.648 120.500 0.331 0.000 2.193 38 R HA -0.041 4.296 4.340 -0.006 0.000 0.229 38 R C 1.121 177.709 176.300 0.480 0.000 1.110 38 R CA 1.576 57.871 56.100 0.325 0.000 0.988 38 R CB -1.069 29.344 30.300 0.188 0.000 0.871 38 R HN 1.185 nan 8.270 nan 0.000 0.458 39 T N -2.027 112.721 114.554 0.323 0.000 2.916 39 T HA 0.521 4.868 4.350 -0.006 0.000 0.292 39 T C -2.988 171.478 174.700 -0.389 0.000 1.055 39 T CA -2.698 59.408 62.100 0.012 0.000 1.009 39 T CB 2.936 71.759 68.868 -0.076 0.000 1.118 39 T HN -0.260 nan 8.240 nan 0.000 0.497 40 P HA 0.137 nan 4.420 nan 0.000 0.264 40 P C 0.076 177.070 177.300 -0.509 0.000 1.183 40 P CA 0.065 62.458 63.100 -1.178 0.000 0.763 40 P CB -0.156 30.870 31.700 -1.123 0.000 0.807 41 T N 4.427 118.771 114.554 -0.351 0.000 2.928 41 T HA 0.174 4.521 4.350 -0.006 0.000 0.305 41 T C 0.523 174.918 174.700 -0.508 0.000 1.035 41 T CA 0.337 62.266 62.100 -0.285 0.000 1.145 41 T CB -0.232 68.532 68.868 -0.174 0.000 0.963 41 T HN 0.282 nan 8.240 nan 0.000 0.545 42 M N 2.642 122.053 119.600 -0.314 0.000 2.243 42 M HA 0.607 5.083 4.480 -0.006 0.000 0.324 42 M C 0.658 176.962 176.300 0.006 0.000 1.031 42 M CA -0.446 54.673 55.300 -0.301 0.000 0.949 42 M CB 2.159 34.554 32.600 -0.341 0.000 1.615 42 M HN 0.926 nan 8.290 nan 0.000 0.430 43 G N 1.814 110.653 108.800 0.065 0.000 2.619 43 G HA2 0.406 4.362 3.960 -0.006 0.000 0.146 43 G HA3 0.406 4.362 3.960 -0.006 0.000 0.146 43 G C -2.822 172.436 174.900 0.596 0.000 1.192 43 G CA -0.525 44.875 45.100 0.500 0.000 1.063 43 G HN 0.699 nan 8.290 nan 0.000 0.538 44 W N 0.164 121.748 121.300 0.474 0.000 3.129 44 W HA 0.800 5.456 4.660 -0.006 0.000 0.333 44 W C -1.833 174.920 176.519 0.390 0.000 1.141 44 W CA -0.809 56.720 57.345 0.307 0.000 1.224 44 W CB 1.694 31.220 29.460 0.111 0.000 1.393 44 W HN 0.447 nan 8.180 nan 0.000 0.499 45 L N 6.292 127.332 121.223 -0.305 0.000 2.470 45 L HA 0.178 4.514 4.340 -0.006 0.000 0.268 45 L C 0.871 177.296 176.870 -0.741 0.000 0.964 45 L CA -0.624 54.052 54.840 -0.273 0.000 0.839 45 L CB 1.847 43.798 42.059 -0.180 0.000 1.276 45 L HN 0.957 nan 8.230 nan 0.000 0.403 46 H N 3.002 121.814 119.070 -0.430 0.000 2.457 46 H HA -0.157 4.395 4.556 -0.006 0.000 0.294 46 H C 1.614 176.972 175.328 0.050 0.000 1.064 46 H CA 1.432 57.311 56.048 -0.282 0.000 1.330 46 H CB -0.012 29.912 29.762 0.269 0.000 1.395 46 H HN 0.724 nan 8.280 nan 0.000 0.541 47 W N 2.023 123.047 121.300 -0.460 0.000 2.317 47 W HA -0.216 4.440 4.660 -0.006 0.000 0.318 47 W C 2.064 178.556 176.519 -0.045 0.000 1.227 47 W CA 2.099 59.286 57.345 -0.262 0.000 1.269 47 W CB -0.078 29.219 29.460 -0.270 0.000 1.155 47 W HN 0.407 nan 8.180 nan 0.000 0.484 48 E N 0.929 121.097 120.200 -0.053 0.000 2.072 48 E HA -0.247 4.099 4.350 -0.006 0.000 0.191 48 E C 2.122 178.591 176.600 -0.218 0.000 0.985 48 E CA 1.500 57.828 56.400 -0.119 0.000 0.801 48 E CB -0.293 29.402 29.700 -0.008 0.000 0.750 48 E HN 0.146 nan 8.360 nan 0.000 0.452 49 R N -1.088 119.291 120.500 -0.200 0.000 2.140 49 R HA 0.057 4.394 4.340 -0.006 0.000 0.213 49 R C 1.785 177.747 176.300 -0.562 0.000 1.059 49 R CA 1.045 56.941 56.100 -0.340 0.000 1.000 49 R CB -0.368 29.729 30.300 -0.339 0.000 0.910 49 R HN 0.137 nan 8.270 nan 0.000 0.455 50 F N -0.672 119.248 119.950 -0.050 0.000 2.712 50 F HA 0.378 4.902 4.527 -0.006 0.000 0.297 50 F C 1.009 176.732 175.800 -0.129 0.000 1.114 50 F CA 0.085 58.075 58.000 -0.016 0.000 1.305 50 F CB 0.114 39.163 39.000 0.081 0.000 1.086 50 F HN -0.150 nan 8.300 nan 0.000 0.599 51 M N -1.153 118.287 119.600 -0.266 0.000 7.319 51 M HA -0.405 4.072 4.480 -0.006 0.000 0.104 51 M C 0.331 176.417 176.300 -0.356 0.000 0.480 51 M CA 1.366 56.067 55.300 -0.999 0.000 1.311 51 M CB -1.364 30.759 32.600 -0.794 0.000 0.421 51 M HN 0.161 nan 8.290 nan 0.000 0.263 52 c N 2.537 120.997 118.600 -0.233 0.000 2.541 52 c HA 0.321 4.887 4.570 -0.006 0.000 0.405 52 c C 0.271 174.447 174.090 0.143 0.000 1.345 52 c CA -0.540 55.900 56.329 0.186 0.000 1.677 52 c CB -1.906 40.830 42.510 0.377 0.000 2.361 52 c HN 0.471 nan 8.230 nan 0.000 0.583 53 N N 1.710 120.471 118.700 0.100 0.000 2.415 53 N HA 0.144 4.880 4.740 -0.006 0.000 0.250 53 N C 0.240 175.808 175.510 0.097 0.000 1.127 53 N CA -0.047 53.053 53.050 0.083 0.000 0.945 53 N CB 0.574 39.108 38.487 0.078 0.000 1.196 53 N HN 0.479 nan 8.380 nan 0.000 0.499 54 L N 2.016 123.305 121.223 0.110 0.000 2.653 54 L HA 0.200 4.537 4.340 -0.006 0.000 0.232 54 L C 0.516 177.428 176.870 0.071 0.000 1.169 54 L CA 0.220 55.127 54.840 0.112 0.000 0.951 54 L CB -0.237 41.918 42.059 0.160 0.000 1.181 54 L HN 0.346 nan 8.230 nan 0.000 0.460 55 D N -1.452 118.979 120.400 0.051 0.000 2.540 55 D HA 0.153 4.789 4.640 -0.006 0.000 0.251 55 D C 0.765 177.075 176.300 0.016 0.000 1.159 55 D CA -0.055 53.965 54.000 0.032 0.000 0.974 55 D CB 0.391 41.208 40.800 0.027 0.000 0.996 55 D HN 0.104 nan 8.370 nan 0.000 0.512 56 c N 1.393 119.998 118.600 0.007 0.000 2.563 56 c HA 0.035 4.602 4.570 -0.006 0.000 0.268 56 c C 2.336 176.419 174.090 -0.012 0.000 1.365 56 c CA 0.050 56.372 56.329 -0.012 0.000 1.754 56 c CB -0.323 42.169 42.510 -0.031 0.000 1.932 56 c HN 0.603 nan 8.230 nan 0.000 0.536 57 Q N 0.484 120.281 119.800 -0.004 0.000 2.137 57 Q HA -0.093 4.243 4.340 -0.006 0.000 0.198 57 Q C 1.803 177.801 176.000 -0.004 0.000 0.960 57 Q CA 1.016 56.816 55.803 -0.005 0.000 0.847 57 Q CB -0.044 28.692 28.738 -0.002 0.000 0.915 57 Q HN 0.700 nan 8.270 nan 0.000 0.448 58 E N 0.353 120.553 120.200 -0.000 0.000 2.307 58 E HA 0.000 4.347 4.350 -0.006 0.000 0.195 58 E C -0.076 176.524 176.600 0.000 0.000 0.975 58 E CA 0.356 56.755 56.400 -0.001 0.000 0.878 58 E CB 0.613 30.313 29.700 0.000 0.000 0.845 58 E HN 0.146 nan 8.360 nan 0.000 0.488 59 E N 0.478 120.680 120.200 0.004 0.000 3.374 59 E HA 0.087 4.434 4.350 -0.006 0.000 0.223 59 E C -2.080 174.525 176.600 0.008 0.000 1.210 59 E CA -1.340 55.066 56.400 0.010 0.000 0.987 59 E CB 1.296 31.007 29.700 0.019 0.000 1.322 59 E HN -0.004 nan 8.360 nan 0.000 0.404 60 P HA -0.101 nan 4.420 nan 0.000 0.223 60 P C 0.214 177.496 177.300 -0.030 0.000 1.151 60 P CA 0.964 64.051 63.100 -0.022 0.000 0.787 60 P CB 0.468 32.153 31.700 -0.025 0.000 0.788 61 D N -0.840 119.560 120.400 -0.001 0.000 2.349 61 D HA -0.008 4.629 4.640 -0.006 0.000 0.215 61 D C 1.558 177.878 176.300 0.033 0.000 1.016 61 D CA 0.881 54.884 54.000 0.005 0.000 0.870 61 D CB 0.180 41.004 40.800 0.040 0.000 0.917 61 D HN 0.292 nan 8.370 nan 0.000 0.524 62 S N -0.332 115.413 115.700 0.075 0.000 2.733 62 S HA 0.036 4.502 4.470 -0.006 0.000 0.247 62 S C 0.974 175.660 174.600 0.143 0.000 1.043 62 S CA -0.560 57.774 58.200 0.224 0.000 1.066 62 S CB -0.685 62.699 63.200 0.307 0.000 1.045 62 S HN 0.290 nan 8.310 nan 0.000 0.586 63 c N 1.482 120.092 118.600 0.017 0.000 2.656 63 c HA 0.685 5.252 4.570 -0.006 0.000 0.391 63 c C 0.636 174.673 174.090 -0.089 0.000 1.300 63 c CA -1.235 55.092 56.329 -0.003 0.000 2.302 63 c CB -1.167 41.337 42.510 -0.011 0.000 2.655 63 c HN 0.486 nan 8.230 nan 0.000 0.656 64 I N 3.903 124.448 120.570 -0.040 0.000 2.372 64 I HA 0.287 4.453 4.170 -0.006 0.000 0.298 64 I C 0.860 176.939 176.117 -0.064 0.000 1.137 64 I CA 1.164 62.445 61.300 -0.031 0.000 1.314 64 I CB -0.604 37.431 38.000 0.060 0.000 1.444 64 I HN 0.934 nan 8.210 nan 0.000 0.541 65 S N 2.965 118.504 115.700 -0.270 0.000 2.618 65 S HA 0.355 4.822 4.470 -0.006 0.000 0.277 65 S C 0.727 174.921 174.600 -0.677 0.000 1.138 65 S CA -0.811 57.008 58.200 -0.634 0.000 0.844 65 S CB 1.531 64.517 63.200 -0.356 0.000 1.127 65 S HN 0.663 nan 8.310 nan 0.000 0.474 66 E N 0.853 120.519 120.200 -0.891 0.000 2.160 66 E HA -0.232 4.114 4.350 -0.006 0.000 0.195 66 E C 1.469 177.991 176.600 -0.130 0.000 0.991 66 E CA 1.181 57.395 56.400 -0.310 0.000 0.810 66 E CB -0.273 29.343 29.700 -0.140 0.000 0.742 66 E HN 0.463 nan 8.360 nan 0.000 0.466 67 K N 1.202 121.478 120.400 -0.207 0.000 2.063 67 K HA -0.154 4.163 4.320 -0.006 0.000 0.208 67 K C 2.127 178.604 176.600 -0.205 0.000 1.048 67 K CA 1.261 57.440 56.287 -0.179 0.000 0.928 67 K CB -0.650 31.750 32.500 -0.167 0.000 0.713 67 K HN 0.289 nan 8.250 nan 0.000 0.442 68 L N -0.225 120.825 121.223 -0.289 0.000 2.083 68 L HA -0.061 4.275 4.340 -0.006 0.000 0.209 68 L C 1.880 178.425 176.870 -0.542 0.000 1.083 68 L CA 1.686 56.238 54.840 -0.479 0.000 0.752 68 L CB -0.462 41.188 42.059 -0.682 0.000 0.899 68 L HN 0.152 nan 8.230 nan 0.000 0.433 69 F N -0.992 118.841 119.950 -0.196 0.000 2.163 69 F HA -0.142 4.382 4.527 -0.006 0.000 0.297 69 F C 2.346 178.084 175.800 -0.104 0.000 1.094 69 F CA 1.487 59.411 58.000 -0.127 0.000 1.290 69 F CB -0.561 38.461 39.000 0.037 0.000 1.017 69 F HN 0.018 nan 8.300 nan 0.000 0.483 70 M N -0.153 119.474 119.600 0.043 0.000 2.080 70 M HA -0.231 4.245 4.480 -0.006 0.000 0.260 70 M C 2.121 178.439 176.300 0.030 0.000 1.068 70 M CA 1.781 57.112 55.300 0.052 0.000 1.109 70 M CB -0.628 31.851 32.600 -0.200 0.000 1.342 70 M HN 0.146 nan 8.290 nan 0.000 0.405 71 E N 0.052 120.194 120.200 -0.098 0.000 2.070 71 E HA -0.225 4.121 4.350 -0.006 0.000 0.197 71 E C 2.034 178.523 176.600 -0.185 0.000 1.004 71 E CA 1.364 57.685 56.400 -0.132 0.000 0.805 71 E CB -0.167 29.425 29.700 -0.179 0.000 0.744 71 E HN 0.473 nan 8.360 nan 0.000 0.451 72 M N 0.067 119.467 119.600 -0.334 0.000 2.175 72 M HA -0.048 4.429 4.480 -0.006 0.000 0.264 72 M C 2.441 178.566 176.300 -0.292 0.000 1.063 72 M CA 1.027 56.026 55.300 -0.500 0.000 1.119 72 M CB -0.903 31.059 32.600 -1.064 0.000 1.377 72 M HN 0.100 nan 8.290 nan 0.000 0.415 73 A N 1.276 124.021 122.820 -0.125 0.000 1.898 73 A HA -0.170 4.146 4.320 -0.006 0.000 0.216 73 A C 2.046 179.625 177.584 -0.008 0.000 1.181 73 A CA 1.765 53.794 52.037 -0.014 0.000 0.620 73 A CB -0.687 18.368 19.000 0.092 0.000 0.819 73 A HN 0.667 nan 8.150 nan 0.000 0.442 74 E N -0.618 119.592 120.200 0.017 0.000 2.274 74 E HA -0.120 4.227 4.350 -0.006 0.000 0.194 74 E C 1.582 178.193 176.600 0.019 0.000 0.996 74 E CA 0.876 57.286 56.400 0.017 0.000 0.840 74 E CB -0.297 29.430 29.700 0.044 0.000 0.772 74 E HN 0.402 nan 8.360 nan 0.000 0.491 75 L N 0.987 122.209 121.223 -0.002 0.000 2.131 75 L HA 0.035 4.372 4.340 -0.006 0.000 0.206 75 L C 2.561 179.550 176.870 0.199 0.000 1.087 75 L CA 1.406 56.279 54.840 0.055 0.000 0.767 75 L CB -0.654 41.400 42.059 -0.008 0.000 0.917 75 L HN 0.131 nan 8.230 nan 0.000 0.441 76 M N -1.670 118.013 119.600 0.138 0.000 2.108 76 M HA -0.254 4.223 4.480 -0.006 0.000 0.257 76 M C 2.095 178.548 176.300 0.255 0.000 1.071 76 M CA 1.526 56.995 55.300 0.281 0.000 1.093 76 M CB -0.566 32.117 32.600 0.138 0.000 1.345 76 M HN 0.088 nan 8.290 nan 0.000 0.403 77 V N -0.289 119.701 119.914 0.127 0.000 2.283 77 V HA -0.196 3.920 4.120 -0.006 0.000 0.243 77 V C 2.499 178.626 176.094 0.054 0.000 1.039 77 V CA 2.108 64.452 62.300 0.074 0.000 1.016 77 V CB -0.930 30.907 31.823 0.024 0.000 0.650 77 V HN 0.615 nan 8.190 nan 0.000 0.449 78 S N -0.342 115.389 115.700 0.052 0.000 2.461 78 S HA -0.069 4.397 4.470 -0.006 0.000 0.228 78 S C 1.452 176.051 174.600 -0.001 0.000 1.005 78 S CA 0.836 59.048 58.200 0.020 0.000 0.942 78 S CB -0.188 63.022 63.200 0.015 0.000 0.776 78 S HN 0.588 nan 8.310 nan 0.000 0.514 79 E N 0.669 120.880 120.200 0.019 0.000 2.501 79 E HA 0.295 4.642 4.350 -0.006 0.000 0.200 79 E C 1.161 177.547 176.600 -0.357 0.000 1.016 79 E CA 0.390 56.732 56.400 -0.097 0.000 0.921 79 E CB 0.154 29.885 29.700 0.051 0.000 1.034 79 E HN 0.654 nan 8.360 nan 0.000 0.468 80 G N 0.822 109.496 108.800 -0.210 0.000 2.159 80 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.256 80 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.256 80 G C 0.829 175.606 174.900 -0.203 0.000 0.977 80 G CA 0.411 45.380 45.100 -0.218 0.000 0.652 80 G HN 0.358 nan 8.290 nan 0.000 0.531 81 W N 0.406 121.754 121.300 0.080 0.000 2.338 81 W HA 0.021 4.678 4.660 -0.005 0.000 0.304 81 W C 2.590 179.261 176.519 0.252 0.000 1.212 81 W CA 1.725 59.170 57.345 0.166 0.000 1.264 81 W CB -0.172 29.325 29.460 0.062 0.000 1.142 81 W HN 0.348 nan 8.180 nan 0.000 0.512 82 K N 0.522 121.122 120.400 0.332 0.000 2.062 82 K HA -0.161 4.155 4.320 -0.006 0.000 0.205 82 K C 1.423 178.103 176.600 0.133 0.000 1.051 82 K CA 1.722 58.144 56.287 0.225 0.000 0.941 82 K CB -0.441 32.150 32.500 0.151 0.000 0.719 82 K HN -0.019 nan 8.250 nan 0.000 0.440 83 D N 0.863 121.314 120.400 0.085 0.000 2.158 83 D HA -0.176 4.461 4.640 -0.006 0.000 0.197 83 D C 1.637 177.964 176.300 0.044 0.000 0.995 83 D CA 1.440 55.463 54.000 0.039 0.000 0.846 83 D CB -0.087 40.715 40.800 0.003 0.000 0.941 83 D HN 0.374 nan 8.370 nan 0.000 0.456 84 A N -0.512 122.362 122.820 0.090 0.000 2.119 84 A HA 0.326 4.643 4.320 -0.006 0.000 0.216 84 A C 1.866 179.452 177.584 0.004 0.000 1.152 84 A CA 1.566 53.655 52.037 0.087 0.000 0.708 84 A CB 0.044 19.167 19.000 0.206 0.000 0.805 84 A HN 0.327 nan 8.150 nan 0.000 0.460 85 G N -2.921 105.896 108.800 0.029 0.000 2.205 85 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.180 85 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.180 85 G C -0.099 174.737 174.900 -0.106 0.000 1.004 85 G CA -0.146 44.907 45.100 -0.077 0.000 0.670 85 G HN 0.327 nan 8.290 nan 0.000 0.496 86 Y N 1.705 122.103 120.300 0.163 0.000 2.637 86 Y HA 0.447 4.993 4.550 -0.006 0.000 0.350 86 Y C 1.471 177.481 175.900 0.183 0.000 1.069 86 Y CA 0.283 58.499 58.100 0.193 0.000 1.397 86 Y CB 0.736 39.364 38.460 0.280 0.000 1.163 86 Y HN 0.095 nan 8.280 nan 0.000 0.527 87 E N 1.832 122.198 120.200 0.278 0.000 2.364 87 E HA 0.031 4.378 4.350 -0.006 0.000 0.203 87 E C -0.752 175.911 176.600 0.106 0.000 0.888 87 E CA 0.260 56.744 56.400 0.140 0.000 0.989 87 E CB 0.337 30.045 29.700 0.014 0.000 0.985 87 E HN 0.562 nan 8.360 nan 0.000 0.499 88 Y N 0.768 121.234 120.300 0.275 0.000 2.353 88 Y HA 0.295 4.841 4.550 -0.006 0.000 0.340 88 Y C -0.015 176.133 175.900 0.414 0.000 0.972 88 Y CA -0.805 57.497 58.100 0.337 0.000 1.157 88 Y CB 1.052 39.764 38.460 0.421 0.000 1.157 88 Y HN -0.102 nan 8.280 nan 0.000 0.495 89 L N 4.947 126.435 121.223 0.442 0.000 2.257 89 L HA 0.570 4.907 4.340 -0.006 0.000 0.290 89 L C -1.150 176.005 176.870 0.475 0.000 1.044 89 L CA -0.368 54.761 54.840 0.482 0.000 0.810 89 L CB 0.123 42.376 42.059 0.323 0.000 1.193 89 L HN 0.704 nan 8.230 nan 0.000 0.425 90 C N 5.814 125.474 119.300 0.600 0.000 2.408 90 C HA 0.549 5.005 4.460 -0.006 0.000 0.321 90 C C 0.166 175.436 174.990 0.467 0.000 1.245 90 C CA -1.187 58.064 59.018 0.388 0.000 1.523 90 C CB 0.805 28.691 27.740 0.244 0.000 2.178 90 C HN 0.687 nan 8.230 nan 0.000 0.488 91 I N 3.164 123.822 120.570 0.147 0.000 2.342 91 I HA 0.205 4.372 4.170 -0.006 0.000 0.291 91 I C 0.693 176.971 176.117 0.268 0.000 1.010 91 I CA 0.449 61.846 61.300 0.161 0.000 1.308 91 I CB 0.374 38.094 38.000 -0.466 0.000 1.400 91 I HN 0.697 nan 8.210 nan 0.000 0.488 92 D N 4.117 124.708 120.400 0.317 0.000 2.406 92 D HA 0.071 4.708 4.640 -0.006 0.000 0.288 92 D C -0.227 176.105 176.300 0.054 0.000 1.186 92 D CA -0.313 53.671 54.000 -0.027 0.000 1.098 92 D CB 0.846 41.413 40.800 -0.388 0.000 1.160 92 D HN 0.420 nan 8.370 nan 0.000 0.561 93 D N -1.085 118.980 120.400 -0.558 0.000 2.369 93 D HA 0.032 4.668 4.640 -0.006 0.000 0.241 93 D C 0.145 176.616 176.300 0.285 0.000 1.271 93 D CA 0.113 53.816 54.000 -0.494 0.000 0.942 93 D CB 0.348 40.659 40.800 -0.815 0.000 1.129 93 D HN 0.537 nan 8.370 nan 0.000 0.476 94 c N 0.924 119.573 118.600 0.082 0.000 4.549 94 c HA -0.114 4.453 4.570 -0.006 0.000 0.290 94 c C 1.423 175.470 174.090 -0.071 0.000 1.328 94 c CA 0.125 56.383 56.329 -0.118 0.000 2.002 94 c CB -2.434 40.234 42.510 0.264 0.000 1.238 94 c HN 0.732 nan 8.230 nan 0.000 0.780 95 W N -1.695 119.483 121.300 -0.203 0.000 3.013 95 W HA 0.524 5.183 4.660 -0.003 0.000 0.280 95 W C 0.495 176.804 176.519 -0.350 0.000 1.249 95 W CA -0.406 56.774 57.345 -0.275 0.000 1.577 95 W CB -0.586 28.574 29.460 -0.500 0.000 1.057 95 W HN 0.343 nan 8.180 nan 0.000 0.613 96 M N 1.894 120.853 119.600 -1.069 0.000 2.274 96 M HA 0.466 4.943 4.480 -0.006 0.000 0.344 96 M C 0.743 176.765 176.300 -0.463 0.000 1.161 96 M CA -0.278 54.404 55.300 -1.030 0.000 1.126 96 M CB 1.533 33.476 32.600 -1.095 0.000 1.522 96 M HN -0.091 nan 8.290 nan 0.000 0.461 97 A N 3.429 126.121 122.820 -0.214 0.000 2.448 97 A HA 0.263 4.580 4.320 -0.006 0.000 0.239 97 A C -1.883 175.711 177.584 0.015 0.000 1.080 97 A CA -1.056 50.955 52.037 -0.044 0.000 0.779 97 A CB -0.566 18.434 19.000 -0.001 0.000 1.026 97 A HN 0.671 nan 8.150 nan 0.000 0.499 98 P HA -0.054 nan 4.420 nan 0.000 0.221 98 P C 0.159 177.482 177.300 0.038 0.000 1.150 98 P CA 1.204 64.386 63.100 0.136 0.000 0.800 98 P CB 0.174 31.933 31.700 0.098 0.000 0.787 99 Q N -1.683 118.120 119.800 0.004 0.000 2.552 99 Q HA 0.483 4.819 4.340 -0.006 0.000 0.289 99 Q C -0.465 175.505 176.000 -0.051 0.000 1.097 99 Q CA -1.110 54.674 55.803 -0.031 0.000 0.812 99 Q CB 1.654 30.377 28.738 -0.025 0.000 1.460 99 Q HN -0.104 nan 8.270 nan 0.000 0.452 100 R N 0.796 121.245 120.500 -0.085 0.000 2.577 100 R HA 0.154 4.491 4.340 -0.006 0.000 0.269 100 R C -0.070 176.206 176.300 -0.040 0.000 1.084 100 R CA -0.288 55.753 56.100 -0.098 0.000 1.163 100 R CB 0.354 30.534 30.300 -0.199 0.000 1.100 100 R HN 0.731 nan 8.270 nan 0.000 0.547 101 D N -0.351 120.039 120.400 -0.017 0.000 2.398 101 D HA -0.060 4.576 4.640 -0.006 0.000 0.247 101 D C 0.725 177.028 176.300 0.006 0.000 1.227 101 D CA -0.355 53.651 54.000 0.011 0.000 0.980 101 D CB 0.589 41.414 40.800 0.042 0.000 1.106 101 D HN 0.449 nan 8.370 nan 0.000 0.493 102 S N -1.224 114.484 115.700 0.014 0.000 2.474 102 S HA -0.181 4.286 4.470 -0.006 0.000 0.235 102 S C 1.327 175.935 174.600 0.013 0.000 0.997 102 S CA 0.990 59.197 58.200 0.012 0.000 0.949 102 S CB -0.416 62.792 63.200 0.014 0.000 0.766 102 S HN 0.653 nan 8.310 nan 0.000 0.517 103 E N 0.405 120.614 120.200 0.014 0.000 2.474 103 E HA 0.343 4.689 4.350 -0.006 0.000 0.195 103 E C 1.111 177.717 176.600 0.011 0.000 1.039 103 E CA 0.329 56.736 56.400 0.012 0.000 0.881 103 E CB -0.142 29.566 29.700 0.013 0.000 0.970 103 E HN 0.667 nan 8.360 nan 0.000 0.486 104 G N 1.278 110.081 108.800 0.005 0.000 2.195 104 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.224 104 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.224 104 G C 0.153 174.994 174.900 -0.098 0.000 0.990 104 G CA -0.119 44.985 45.100 0.006 0.000 0.639 104 G HN 0.170 nan 8.290 nan 0.000 0.514 105 R N 0.299 120.754 120.500 -0.075 0.000 2.390 105 R HA 0.591 4.927 4.340 -0.006 0.000 0.291 105 R C 1.090 177.348 176.300 -0.070 0.000 1.070 105 R CA -0.597 55.442 56.100 -0.101 0.000 1.014 105 R CB 0.730 31.001 30.300 -0.048 0.000 1.007 105 R HN 0.284 nan 8.270 nan 0.000 0.466 106 L N 3.152 124.314 121.223 -0.101 0.000 2.536 106 L HA -0.124 4.213 4.340 -0.006 0.000 0.294 106 L C 0.527 177.561 176.870 0.273 0.000 1.257 106 L CA 0.809 55.667 54.840 0.030 0.000 0.850 106 L CB -0.024 42.106 42.059 0.119 0.000 1.105 106 L HN 0.624 nan 8.230 nan 0.000 0.517 107 Q N 1.984 121.906 119.800 0.204 0.000 2.345 107 Q HA 0.730 5.067 4.340 -0.006 0.000 0.275 107 Q C -1.097 174.999 176.000 0.159 0.000 1.063 107 Q CA -1.054 54.902 55.803 0.255 0.000 0.819 107 Q CB 1.922 30.737 28.738 0.129 0.000 1.356 107 Q HN 0.610 nan 8.270 nan 0.000 0.418 108 A N 1.513 124.464 122.820 0.220 0.000 2.406 108 A HA 0.086 4.403 4.320 -0.006 0.000 0.243 108 A C -0.073 177.572 177.584 0.101 0.000 1.082 108 A CA -0.131 52.012 52.037 0.175 0.000 0.786 108 A CB 0.215 19.244 19.000 0.047 0.000 1.029 108 A HN 0.835 nan 8.150 nan 0.000 0.495 109 D N 1.487 121.978 120.400 0.152 0.000 2.383 109 D HA 0.135 4.772 4.640 -0.006 0.000 0.252 109 D C -1.523 174.871 176.300 0.157 0.000 1.166 109 D CA -1.384 52.700 54.000 0.142 0.000 0.879 109 D CB 1.122 42.019 40.800 0.161 0.000 1.164 109 D HN 0.194 nan 8.370 nan 0.000 0.462 110 P HA -0.104 nan 4.420 nan 0.000 0.223 110 P C 0.733 178.042 177.300 0.014 0.000 1.151 110 P CA 1.023 64.149 63.100 0.044 0.000 0.787 110 P CB 0.586 32.300 31.700 0.024 0.000 0.788 111 Q N -0.479 119.335 119.800 0.024 0.000 2.165 111 Q HA 0.096 4.432 4.340 -0.006 0.000 0.197 111 Q C 2.291 178.266 176.000 -0.043 0.000 0.952 111 Q CA 1.161 56.956 55.803 -0.012 0.000 0.848 111 Q CB -0.279 28.461 28.738 0.002 0.000 0.931 111 Q HN 0.223 nan 8.270 nan 0.000 0.470 112 R N -1.211 119.284 120.500 -0.009 0.000 2.254 112 R HA 0.172 4.508 4.340 -0.006 0.000 0.195 112 R C -0.181 175.898 176.300 -0.369 0.000 0.957 112 R CA 0.403 56.423 56.100 -0.133 0.000 1.024 112 R CB 0.501 30.775 30.300 -0.042 0.000 0.952 112 R HN 0.105 nan 8.270 nan 0.000 0.484 113 F N 0.510 120.449 119.950 -0.018 0.000 2.577 113 F HA 0.300 4.823 4.527 -0.005 0.000 0.342 113 F C -1.791 173.955 175.800 -0.090 0.000 1.479 113 F CA -2.082 55.901 58.000 -0.028 0.000 1.110 113 F CB 1.639 40.649 39.000 0.017 0.000 1.306 113 F HN -0.161 nan 8.300 nan 0.000 0.554 114 P HA -0.168 nan 4.420 nan 0.000 0.222 114 P C 1.107 178.254 177.300 -0.255 0.000 1.147 114 P CA 1.651 64.619 63.100 -0.221 0.000 0.790 114 P CB 0.124 31.586 31.700 -0.396 0.000 0.780 115 H N -1.091 117.981 119.070 0.004 0.000 2.553 115 H HA 0.314 4.867 4.556 -0.006 0.000 0.265 115 H C 1.288 176.585 175.328 -0.051 0.000 0.964 115 H CA 0.929 56.963 56.048 -0.024 0.000 1.156 115 H CB -0.061 29.675 29.762 -0.042 0.000 1.411 115 H HN 0.141 nan 8.280 nan 0.000 0.558 116 G N 1.074 109.889 108.800 0.025 0.000 2.733 116 G HA2 -0.216 3.741 3.960 -0.006 0.000 0.686 116 G HA3 -0.216 3.741 3.960 -0.006 0.000 0.686 116 G C 0.704 175.446 174.900 -0.263 0.000 1.373 116 G CA -0.243 44.765 45.100 -0.154 0.000 0.838 116 G HN 0.127 nan 8.290 nan 0.000 0.588 117 I N 0.904 121.101 120.570 -0.622 0.000 2.394 117 I HA -0.079 4.088 4.170 -0.006 0.000 0.251 117 I C 2.826 178.688 176.117 -0.425 0.000 1.136 117 I CA 1.810 62.738 61.300 -0.619 0.000 1.425 117 I CB -0.904 36.557 38.000 -0.899 0.000 1.079 117 I HN 0.747 nan 8.210 nan 0.000 0.425 118 R N 1.149 121.341 120.500 -0.513 0.000 2.096 118 R HA -0.167 4.169 4.340 -0.006 0.000 0.235 118 R C 2.009 178.274 176.300 -0.059 0.000 1.127 118 R CA 1.340 57.352 56.100 -0.146 0.000 0.968 118 R CB -0.014 30.264 30.300 -0.036 0.000 0.861 118 R HN 0.472 nan 8.270 nan 0.000 0.440 119 Q N 0.229 119.985 119.800 -0.073 0.000 2.123 119 Q HA -0.128 4.208 4.340 -0.006 0.000 0.199 119 Q C 2.159 178.162 176.000 0.005 0.000 0.966 119 Q CA 0.875 56.669 55.803 -0.015 0.000 0.845 119 Q CB -0.050 28.682 28.738 -0.010 0.000 0.907 119 Q HN 0.218 nan 8.270 nan 0.000 0.439 120 L N 0.834 122.048 121.223 -0.015 0.000 2.046 120 L HA -0.119 4.218 4.340 -0.006 0.000 0.208 120 L C 2.170 179.040 176.870 0.000 0.000 1.077 120 L CA 1.922 56.778 54.840 0.026 0.000 0.747 120 L CB -0.654 41.408 42.059 0.006 0.000 0.896 120 L HN 0.089 nan 8.230 nan 0.000 0.432 121 A N -0.444 122.314 122.820 -0.102 0.000 1.877 121 A HA -0.260 4.057 4.320 -0.006 0.000 0.216 121 A C 2.102 179.478 177.584 -0.347 0.000 1.186 121 A CA 2.034 53.905 52.037 -0.277 0.000 0.620 121 A CB -1.042 17.862 19.000 -0.159 0.000 0.822 121 A HN 0.671 nan 8.150 nan 0.000 0.443 122 N N -1.885 116.781 118.700 -0.055 0.000 2.091 122 N HA -0.283 4.454 4.740 -0.006 0.000 0.193 122 N C 1.768 177.310 175.510 0.053 0.000 1.021 122 N CA 1.991 55.079 53.050 0.063 0.000 0.862 122 N CB -0.343 38.193 38.487 0.082 0.000 1.018 122 N HN 0.695 nan 8.380 nan 0.000 0.429 123 Y N 1.619 121.878 120.300 -0.068 0.000 2.184 123 Y HA -0.089 4.457 4.550 -0.006 0.000 0.290 123 Y C 2.197 178.073 175.900 -0.039 0.000 1.129 123 Y CA 0.873 58.946 58.100 -0.044 0.000 1.144 123 Y CB -0.410 38.020 38.460 -0.049 0.000 0.995 123 Y HN -0.207 nan 8.280 nan 0.000 0.513 124 V N 0.611 120.452 119.914 -0.123 0.000 2.407 124 V HA -0.332 3.785 4.120 -0.006 0.000 0.248 124 V C 2.356 178.375 176.094 -0.125 0.000 1.055 124 V CA 2.281 64.483 62.300 -0.163 0.000 1.049 124 V CB -0.892 30.884 31.823 -0.079 0.000 0.662 124 V HN 0.504 nan 8.190 nan 0.000 0.455 125 H N 0.798 119.831 119.070 -0.061 0.000 2.352 125 H HA -0.117 4.435 4.556 -0.006 0.000 0.299 125 H C 2.670 177.947 175.328 -0.086 0.000 1.097 125 H CA 1.825 57.840 56.048 -0.054 0.000 1.311 125 H CB -0.788 28.965 29.762 -0.016 0.000 1.377 125 H HN 0.636 nan 8.280 nan 0.000 0.504 126 S N 0.775 116.471 115.700 -0.007 0.000 2.419 126 S HA -0.117 4.350 4.470 -0.006 0.000 0.235 126 S C 1.563 176.098 174.600 -0.108 0.000 1.019 126 S CA 0.986 59.145 58.200 -0.069 0.000 0.982 126 S CB -0.029 63.101 63.200 -0.117 0.000 0.789 126 S HN 0.290 nan 8.310 nan 0.000 0.490 127 K N 0.706 121.012 120.400 -0.157 0.000 2.417 127 K HA 0.243 4.560 4.320 -0.006 0.000 0.196 127 K C 1.282 177.848 176.600 -0.056 0.000 1.023 127 K CA 0.507 56.714 56.287 -0.133 0.000 1.122 127 K CB -0.082 32.303 32.500 -0.192 0.000 0.850 127 K HN 0.588 nan 8.250 nan 0.000 0.521 128 G N 1.846 110.629 108.800 -0.030 0.000 2.155 128 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.257 128 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.257 128 G C 0.148 175.049 174.900 0.001 0.000 0.983 128 G CA 0.290 45.385 45.100 -0.008 0.000 0.676 128 G HN 0.215 nan 8.290 nan 0.000 0.528 129 L N -0.998 120.230 121.223 0.009 0.000 2.400 129 L HA 0.700 5.037 4.340 -0.006 0.000 0.264 129 L C 0.743 177.643 176.870 0.051 0.000 1.061 129 L CA -0.912 53.935 54.840 0.011 0.000 0.799 129 L CB 1.050 43.123 42.059 0.023 0.000 1.240 129 L HN -0.016 nan 8.230 nan 0.000 0.461 130 K N 1.012 121.386 120.400 -0.045 0.000 2.259 130 K HA 0.564 4.881 4.320 -0.006 0.000 0.252 130 K C -1.403 175.229 176.600 0.053 0.000 0.936 130 K CA -0.786 55.483 56.287 -0.031 0.000 0.810 130 K CB 2.420 34.668 32.500 -0.420 0.000 1.143 130 K HN 0.233 nan 8.250 nan 0.000 0.427 131 L N 1.444 122.731 121.223 0.107 0.000 2.282 131 L HA 0.523 4.859 4.340 -0.006 0.000 0.288 131 L C -0.183 176.791 176.870 0.174 0.000 1.033 131 L CA 0.122 55.022 54.840 0.099 0.000 0.807 131 L CB 1.424 43.452 42.059 -0.053 0.000 1.209 131 L HN 0.715 nan 8.230 nan 0.000 0.423 132 G N 4.845 113.764 108.800 0.198 0.000 2.434 132 G HA2 0.623 4.579 3.960 -0.006 0.000 0.330 132 G HA3 0.623 4.579 3.960 -0.006 0.000 0.330 132 G C -1.178 173.681 174.900 -0.068 0.000 1.155 132 G CA -0.456 44.717 45.100 0.122 0.000 0.917 132 G HN 0.736 nan 8.290 nan 0.000 0.493 133 I N -0.900 119.570 120.570 -0.166 0.000 3.343 133 I HA 0.700 4.866 4.170 -0.006 0.000 0.315 133 I C -1.794 174.259 176.117 -0.107 0.000 1.153 133 I CA -1.517 59.586 61.300 -0.329 0.000 0.952 133 I CB 2.695 40.319 38.000 -0.627 0.000 1.287 133 I HN 0.552 nan 8.210 nan 0.000 0.472 134 Y N 3.087 123.343 120.300 -0.073 0.000 2.406 134 Y HA 0.812 5.358 4.550 -0.007 0.000 0.340 134 Y C -1.020 175.146 175.900 0.443 0.000 0.975 134 Y CA -0.343 57.873 58.100 0.193 0.000 1.056 134 Y CB 1.593 40.193 38.460 0.233 0.000 1.210 134 Y HN 0.653 nan 8.280 nan 0.000 0.448 135 A N 4.220 126.942 122.820 -0.163 0.000 2.552 135 A HA 0.569 4.886 4.320 -0.006 0.000 0.288 135 A C -1.963 175.373 177.584 -0.414 0.000 1.193 135 A CA -0.765 51.301 52.037 0.048 0.000 0.713 135 A CB 1.820 21.202 19.000 0.636 0.000 1.305 135 A HN 0.720 nan 8.150 nan 0.000 0.424 136 D N -0.070 120.162 120.400 -0.280 0.000 2.649 136 D HA 0.296 4.932 4.640 -0.006 0.000 0.249 136 D C 0.770 176.609 176.300 -0.769 0.000 1.112 136 D CA -0.358 53.290 54.000 -0.586 0.000 0.850 136 D CB 2.333 42.997 40.800 -0.226 0.000 1.399 136 D HN 0.191 nan 8.370 nan 0.000 0.503 137 V N 3.658 122.750 119.914 -1.371 0.000 2.453 137 V HA -0.094 4.023 4.120 -0.006 0.000 0.252 137 V C 1.338 177.315 176.094 -0.195 0.000 1.068 137 V CA 2.439 64.189 62.300 -0.917 0.000 1.070 137 V CB -0.292 30.825 31.823 -1.176 0.000 0.664 137 V HN 0.620 nan 8.190 nan 0.000 0.461 138 G N -1.421 107.246 108.800 -0.221 0.000 2.630 138 G HA2 0.089 4.045 3.960 -0.006 0.000 0.223 138 G HA3 0.089 4.045 3.960 -0.006 0.000 0.223 138 G C 0.657 175.575 174.900 0.030 0.000 1.434 138 G CA 0.239 45.291 45.100 -0.079 0.000 1.057 138 G HN 0.305 nan 8.290 nan 0.000 0.570 139 N N -0.230 118.475 118.700 0.007 0.000 2.376 139 N HA 0.071 4.808 4.740 -0.006 0.000 0.177 139 N C 0.354 175.857 175.510 -0.011 0.000 1.024 139 N CA 0.831 53.895 53.050 0.023 0.000 0.893 139 N CB 0.249 38.710 38.487 -0.043 0.000 0.980 139 N HN 0.351 nan 8.380 nan 0.000 0.439 140 K N -0.358 120.038 120.400 -0.007 0.000 2.512 140 K HA 0.252 4.569 4.320 -0.006 0.000 0.263 140 K C -0.434 176.252 176.600 0.144 0.000 0.966 140 K CA -0.657 55.605 56.287 -0.043 0.000 0.851 140 K CB 2.003 34.269 32.500 -0.390 0.000 1.395 140 K HN -0.075 nan 8.250 nan 0.000 0.440 141 T N -2.485 112.176 114.554 0.177 0.000 2.868 141 T HA 0.067 4.414 4.350 -0.006 0.000 0.292 141 T C 1.396 176.311 174.700 0.358 0.000 1.028 141 T CA -0.599 61.682 62.100 0.302 0.000 1.059 141 T CB 0.647 69.795 68.868 0.467 0.000 0.991 141 T HN 0.664 nan 8.240 nan 0.000 0.531 142 c N 1.456 120.251 118.600 0.325 0.000 2.403 142 c HA 0.005 4.572 4.570 -0.006 0.000 0.277 142 c C 3.188 177.448 174.090 0.284 0.000 1.248 142 c CA 1.003 57.489 56.329 0.261 0.000 1.762 142 c CB -1.957 40.624 42.510 0.119 0.000 2.014 142 c HN 1.029 nan 8.230 nan 0.000 0.486 143 A N -0.782 122.190 122.820 0.253 0.000 2.168 143 A HA 0.375 4.691 4.320 -0.006 0.000 0.215 143 A C 1.792 179.417 177.584 0.068 0.000 1.152 143 A CA 1.507 53.700 52.037 0.261 0.000 0.716 143 A CB -0.662 18.603 19.000 0.442 0.000 0.794 143 A HN 1.339 nan 8.150 nan 0.000 0.465 144 G N -2.719 106.112 108.800 0.053 0.000 2.138 144 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.193 144 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.193 144 G C -0.100 174.602 174.900 -0.329 0.000 0.998 144 G CA -0.049 44.918 45.100 -0.222 0.000 0.668 144 G HN 0.265 nan 8.290 nan 0.000 0.516 145 F N 0.496 120.425 119.950 -0.036 0.000 2.411 145 F HA 0.602 5.127 4.527 -0.004 0.000 0.324 145 F C -1.705 174.040 175.800 -0.091 0.000 1.086 145 F CA -2.525 55.429 58.000 -0.076 0.000 1.028 145 F CB 0.832 39.775 39.000 -0.094 0.000 1.284 145 F HN -0.205 nan 8.300 nan 0.000 0.501 146 P HA 0.040 nan 4.420 nan 0.000 0.258 146 P C -0.139 177.161 177.300 -0.000 0.000 1.172 146 P CA 0.238 63.320 63.100 -0.029 0.000 0.762 146 P CB 0.020 31.659 31.700 -0.103 0.000 0.764 147 G N 1.764 110.569 108.800 0.007 0.000 2.547 147 G HA2 0.253 4.209 3.960 -0.006 0.000 0.291 147 G HA3 0.253 4.209 3.960 -0.006 0.000 0.291 147 G C 0.606 175.543 174.900 0.060 0.000 1.211 147 G CA -0.431 44.695 45.100 0.043 0.000 0.950 147 G HN 0.347 nan 8.290 nan 0.000 0.504 148 S N -0.724 115.042 115.700 0.110 0.000 2.556 148 S HA 0.132 4.598 4.470 -0.006 0.000 0.216 148 S C 0.356 174.875 174.600 -0.134 0.000 0.970 148 S CA -0.570 57.703 58.200 0.121 0.000 0.912 148 S CB -0.192 63.231 63.200 0.371 0.000 0.790 148 S HN 0.444 nan 8.310 nan 0.000 0.504 149 F N 2.814 122.646 119.950 -0.198 0.000 2.608 149 F HA 0.400 4.921 4.527 -0.010 0.000 0.380 149 F C 1.367 176.900 175.800 -0.445 0.000 1.083 149 F CA 0.932 58.682 58.000 -0.418 0.000 1.266 149 F CB -0.025 38.882 39.000 -0.156 0.000 1.076 149 F HN 0.289 nan 8.300 nan 0.000 0.574 150 G N 4.518 112.348 108.800 -1.617 0.000 2.179 150 G HA2 -0.364 3.592 3.960 -0.006 0.000 0.260 150 G HA3 -0.364 3.592 3.960 -0.006 0.000 0.260 150 G C 0.089 174.298 174.900 -1.151 0.000 0.977 150 G CA 0.544 44.849 45.100 -1.324 0.000 0.641 150 G HN 0.767 nan 8.290 nan 0.000 0.533 151 Y N -1.034 118.802 120.300 -0.772 0.000 2.738 151 Y HA 0.422 4.968 4.550 -0.008 0.000 0.249 151 Y C 1.826 177.472 175.900 -0.424 0.000 1.153 151 Y CA -0.722 57.091 58.100 -0.479 0.000 1.165 151 Y CB 0.053 38.319 38.460 -0.323 0.000 1.235 151 Y HN 0.182 nan 8.280 nan 0.000 0.559 152 Y N 0.350 120.492 120.300 -0.263 0.000 2.145 152 Y HA -0.234 4.314 4.550 -0.004 0.000 0.286 152 Y C 1.857 177.607 175.900 -0.250 0.000 1.145 152 Y CA 1.183 59.095 58.100 -0.313 0.000 1.148 152 Y CB -0.483 37.577 38.460 -0.667 0.000 0.981 152 Y HN 0.152 nan 8.280 nan 0.000 0.507 153 D N -0.003 120.354 120.400 -0.073 0.000 2.084 153 D HA -0.181 4.456 4.640 -0.006 0.000 0.196 153 D C 2.369 178.615 176.300 -0.089 0.000 0.985 153 D CA 1.293 55.280 54.000 -0.022 0.000 0.826 153 D CB -0.627 40.191 40.800 0.031 0.000 0.978 153 D HN 0.327 nan 8.370 nan 0.000 0.456 154 I N 1.057 121.565 120.570 -0.104 0.000 2.226 154 I HA -0.265 3.902 4.170 -0.006 0.000 0.245 154 I C 1.458 177.416 176.117 -0.265 0.000 1.100 154 I CA 1.403 62.621 61.300 -0.137 0.000 1.374 154 I CB 0.132 38.090 38.000 -0.070 0.000 1.057 154 I HN -0.153 nan 8.210 nan 0.000 0.413 155 D N 1.032 121.255 120.400 -0.295 0.000 2.117 155 D HA -0.160 4.477 4.640 -0.006 0.000 0.197 155 D C 2.224 178.060 176.300 -0.773 0.000 0.987 155 D CA 1.488 55.132 54.000 -0.594 0.000 0.829 155 D CB -0.277 40.283 40.800 -0.400 0.000 0.961 155 D HN 0.476 nan 8.370 nan 0.000 0.460 156 A N 0.653 123.272 122.820 -0.336 0.000 1.883 156 A HA -0.256 4.061 4.320 -0.006 0.000 0.217 156 A C 2.187 179.663 177.584 -0.179 0.000 1.186 156 A CA 1.870 53.816 52.037 -0.153 0.000 0.624 156 A CB -0.626 18.313 19.000 -0.101 0.000 0.822 156 A HN 0.113 nan 8.150 nan 0.000 0.444 157 Q N -0.414 119.257 119.800 -0.214 0.000 2.016 157 Q HA -0.096 4.240 4.340 -0.006 0.000 0.200 157 Q C 2.147 177.973 176.000 -0.289 0.000 0.978 157 Q CA 2.461 58.154 55.803 -0.183 0.000 0.833 157 Q CB -1.074 27.580 28.738 -0.140 0.000 0.895 157 Q HN 0.630 nan 8.270 nan 0.000 0.427 158 T N 0.782 115.054 114.554 -0.470 0.000 2.565 158 T HA -0.210 4.136 4.350 -0.006 0.000 0.265 158 T C 1.446 175.559 174.700 -0.978 0.000 1.082 158 T CA 1.858 63.478 62.100 -0.800 0.000 1.173 158 T CB -0.669 67.619 68.868 -0.965 0.000 0.864 158 T HN 0.222 nan 8.240 nan 0.000 0.425 159 F N 1.928 121.490 119.950 -0.646 0.000 2.085 159 F HA -0.138 4.386 4.527 -0.005 0.000 0.299 159 F C 2.762 178.479 175.800 -0.138 0.000 1.096 159 F CA 0.621 58.416 58.000 -0.342 0.000 1.227 159 F CB -1.567 37.337 39.000 -0.160 0.000 0.983 159 F HN 0.211 nan 8.300 nan 0.000 0.482 160 A N -0.214 122.637 122.820 0.053 0.000 1.897 160 A HA -0.148 4.169 4.320 -0.006 0.000 0.215 160 A C 1.943 179.570 177.584 0.071 0.000 1.181 160 A CA 1.669 53.747 52.037 0.069 0.000 0.620 160 A CB -0.900 18.117 19.000 0.028 0.000 0.821 160 A HN 0.275 nan 8.150 nan 0.000 0.443 161 D N -1.078 119.317 120.400 -0.008 0.000 2.190 161 D HA -0.176 4.460 4.640 -0.006 0.000 0.200 161 D C 1.380 177.821 176.300 0.235 0.000 0.992 161 D CA 1.020 55.046 54.000 0.044 0.000 0.854 161 D CB -0.198 40.569 40.800 -0.056 0.000 0.936 161 D HN 0.707 nan 8.370 nan 0.000 0.462 162 W N -0.267 121.091 121.300 0.097 0.000 2.737 162 W HA 0.334 4.991 4.660 -0.006 0.000 0.262 162 W C 1.531 178.110 176.519 0.100 0.000 1.282 162 W CA 0.918 58.317 57.345 0.090 0.000 1.386 162 W CB -0.412 29.102 29.460 0.090 0.000 1.099 162 W HN 0.104 nan 8.180 nan 0.000 0.621 163 G N 0.175 109.178 108.800 0.338 0.000 2.131 163 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.201 163 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.201 163 G C -0.104 174.986 174.900 0.317 0.000 1.000 163 G CA -0.149 45.149 45.100 0.329 0.000 0.680 163 G HN -0.034 nan 8.290 nan 0.000 0.514 164 V N 1.078 121.144 119.914 0.253 0.000 2.599 164 V HA 0.178 4.295 4.120 -0.006 0.000 0.300 164 V C 1.091 177.294 176.094 0.182 0.000 1.034 164 V CA 0.977 63.377 62.300 0.166 0.000 1.115 164 V CB 1.193 33.061 31.823 0.074 0.000 0.934 164 V HN 0.374 nan 8.190 nan 0.000 0.485 165 D N 3.394 123.925 120.400 0.218 0.000 2.389 165 D HA 0.233 4.870 4.640 -0.006 0.000 0.206 165 D C 0.107 176.607 176.300 0.333 0.000 1.055 165 D CA 0.406 54.578 54.000 0.286 0.000 0.856 165 D CB 1.359 42.352 40.800 0.321 0.000 0.957 165 D HN 0.389 nan 8.370 nan 0.000 0.509 166 L N 0.848 122.214 121.223 0.238 0.000 2.513 166 L HA 0.395 4.732 4.340 -0.006 0.000 0.261 166 L C -2.190 174.699 176.870 0.031 0.000 0.945 166 L CA -0.900 54.039 54.840 0.165 0.000 0.848 166 L CB 2.551 44.733 42.059 0.206 0.000 1.334 166 L HN -0.248 nan 8.230 nan 0.000 0.407 167 L N 4.485 125.727 121.223 0.031 0.000 2.325 167 L HA 0.516 4.852 4.340 -0.006 0.000 0.281 167 L C -0.774 176.158 176.870 0.103 0.000 1.004 167 L CA -0.102 54.725 54.840 -0.021 0.000 0.823 167 L CB 1.425 43.448 42.059 -0.061 0.000 1.236 167 L HN 0.612 nan 8.230 nan 0.000 0.415 168 K N 4.582 125.031 120.400 0.081 0.000 2.248 168 K HA 0.326 4.642 4.320 -0.006 0.000 0.281 168 K C -1.672 175.017 176.600 0.149 0.000 1.054 168 K CA -0.448 55.913 56.287 0.123 0.000 0.903 168 K CB 0.579 33.157 32.500 0.131 0.000 1.077 168 K HN 0.525 nan 8.250 nan 0.000 0.474 169 F N 3.941 123.880 119.950 -0.017 0.000 2.403 169 F HA 0.274 4.797 4.527 -0.006 0.000 0.355 169 F C -0.213 175.586 175.800 -0.002 0.000 1.119 169 F CA -1.218 56.760 58.000 -0.037 0.000 1.007 169 F CB 1.063 40.176 39.000 0.188 0.000 1.194 169 F HN 0.572 nan 8.300 nan 0.000 0.443 170 D N 2.141 122.307 120.400 -0.389 0.000 2.385 170 D HA 0.525 5.161 4.640 -0.006 0.000 0.254 170 D C 0.582 176.580 176.300 -0.502 0.000 1.053 170 D CA -0.281 53.574 54.000 -0.241 0.000 0.992 170 D CB 2.109 42.825 40.800 -0.141 0.000 1.145 170 D HN 0.672 nan 8.370 nan 0.000 0.523 171 G N -0.134 108.206 108.800 -0.767 0.000 3.596 171 G HA2 0.135 4.091 3.960 -0.006 0.000 0.274 171 G HA3 0.135 4.091 3.960 -0.006 0.000 0.274 171 G C 0.435 174.686 174.900 -1.082 0.000 1.007 171 G CA -0.081 44.355 45.100 -1.107 0.000 0.825 171 G HN 0.526 nan 8.290 nan 0.000 0.508 172 c N 0.377 118.585 118.600 -0.652 0.000 2.702 172 c HA 0.204 4.771 4.570 -0.006 0.000 0.411 172 c C 0.572 174.575 174.090 -0.144 0.000 1.286 172 c CA 0.434 56.607 56.329 -0.260 0.000 1.979 172 c CB -1.001 41.456 42.510 -0.087 0.000 2.728 172 c HN 0.671 nan 8.230 nan 0.000 0.652 173 Y N -0.804 119.451 120.300 -0.074 0.000 3.057 173 Y HA -0.192 4.355 4.550 -0.005 0.000 0.192 173 Y C 0.381 176.187 175.900 -0.157 0.000 1.448 173 Y CA 0.670 58.716 58.100 -0.090 0.000 1.065 173 Y CB -1.622 36.796 38.460 -0.070 0.000 1.369 173 Y HN 0.829 nan 8.280 nan 0.000 0.460 174 C N 1.239 120.487 119.300 -0.087 0.000 2.432 174 C HA 0.403 4.860 4.460 -0.006 0.000 0.334 174 C C 1.653 176.551 174.990 -0.153 0.000 1.155 174 C CA -0.878 58.043 59.018 -0.162 0.000 1.335 174 C CB 0.373 28.001 27.740 -0.186 0.000 1.964 174 C HN 0.641 nan 8.230 nan 0.000 0.444 175 D N 2.430 122.715 120.400 -0.193 0.000 2.268 175 D HA -0.137 4.499 4.640 -0.006 0.000 0.189 175 D C 1.083 177.282 176.300 -0.169 0.000 1.010 175 D CA 2.582 56.477 54.000 -0.174 0.000 0.862 175 D CB 0.027 40.703 40.800 -0.207 0.000 0.943 175 D HN 0.858 nan 8.370 nan 0.000 0.451 176 S N -2.524 113.073 115.700 -0.173 0.000 2.625 176 S HA 0.442 4.909 4.470 -0.006 0.000 0.271 176 S C 0.682 175.192 174.600 -0.149 0.000 1.161 176 S CA -0.897 57.199 58.200 -0.173 0.000 0.820 176 S CB 0.994 64.121 63.200 -0.123 0.000 1.137 176 S HN 0.029 nan 8.310 nan 0.000 0.470 177 L N 0.838 121.977 121.223 -0.140 0.000 2.156 177 L HA 0.059 4.396 4.340 -0.006 0.000 0.208 177 L C 2.787 179.643 176.870 -0.023 0.000 1.095 177 L CA 1.068 55.870 54.840 -0.062 0.000 0.770 177 L CB -0.514 41.521 42.059 -0.039 0.000 0.914 177 L HN 0.795 nan 8.230 nan 0.000 0.439 178 E N 0.686 120.864 120.200 -0.038 0.000 2.038 178 E HA -0.256 4.091 4.350 -0.006 0.000 0.195 178 E C 1.811 178.389 176.600 -0.038 0.000 1.000 178 E CA 1.634 58.020 56.400 -0.024 0.000 0.803 178 E CB -0.158 29.530 29.700 -0.021 0.000 0.750 178 E HN 0.580 nan 8.360 nan 0.000 0.448 179 N N 0.247 118.919 118.700 -0.047 0.000 2.309 179 N HA -0.141 4.595 4.740 -0.006 0.000 0.182 179 N C 1.919 177.379 175.510 -0.084 0.000 1.018 179 N CA 0.104 53.139 53.050 -0.026 0.000 0.876 179 N CB 0.049 38.496 38.487 -0.067 0.000 0.972 179 N HN 0.020 nan 8.380 nan 0.000 0.434 180 L N 1.021 122.171 121.223 -0.122 0.000 2.005 180 L HA -0.032 4.305 4.340 -0.006 0.000 0.207 180 L C 2.207 178.874 176.870 -0.339 0.000 1.072 180 L CA 1.401 56.137 54.840 -0.173 0.000 0.744 180 L CB -0.515 41.517 42.059 -0.044 0.000 0.895 180 L HN 0.025 nan 8.230 nan 0.000 0.433 181 A N -0.754 121.885 122.820 -0.301 0.000 1.873 181 A HA -0.213 4.103 4.320 -0.006 0.000 0.215 181 A C 1.981 179.314 177.584 -0.419 0.000 1.186 181 A CA 1.825 53.593 52.037 -0.449 0.000 0.616 181 A CB -0.963 18.057 19.000 0.034 0.000 0.823 181 A HN 0.513 nan 8.150 nan 0.000 0.442 182 D N -0.276 119.995 120.400 -0.215 0.000 2.133 182 D HA -0.105 4.531 4.640 -0.006 0.000 0.195 182 D C 2.004 178.167 176.300 -0.230 0.000 0.997 182 D CA 1.640 55.547 54.000 -0.155 0.000 0.840 182 D CB -0.594 40.192 40.800 -0.023 0.000 0.947 182 D HN 0.448 nan 8.370 nan 0.000 0.452 183 G N -0.972 107.638 108.800 -0.317 0.000 2.396 183 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.214 183 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.214 183 G C 1.358 175.897 174.900 -0.601 0.000 1.166 183 G CA 0.182 44.894 45.100 -0.647 0.000 0.793 183 G HN 0.234 nan 8.290 nan 0.000 0.533 184 Y N 1.209 121.220 120.300 -0.482 0.000 2.224 184 Y HA -0.030 4.517 4.550 -0.004 0.000 0.289 184 Y C 2.864 178.589 175.900 -0.291 0.000 1.146 184 Y CA 1.441 59.328 58.100 -0.356 0.000 1.182 184 Y CB -0.038 37.880 38.460 -0.904 0.000 0.983 184 Y HN 0.110 nan 8.280 nan 0.000 0.524 185 K N -0.923 119.223 120.400 -0.423 0.000 1.985 185 K HA -0.246 4.071 4.320 -0.006 0.000 0.210 185 K C 1.996 178.512 176.600 -0.140 0.000 1.047 185 K CA 1.801 57.809 56.287 -0.466 0.000 0.932 185 K CB -0.623 31.478 32.500 -0.665 0.000 0.716 185 K HN 0.443 nan 8.250 nan 0.000 0.439 186 H N 0.203 119.092 119.070 -0.301 0.000 2.321 186 H HA -0.208 4.344 4.556 -0.006 0.000 0.295 186 H C 2.239 177.400 175.328 -0.279 0.000 1.102 186 H CA 2.009 57.899 56.048 -0.263 0.000 1.266 186 H CB 0.086 29.646 29.762 -0.337 0.000 1.363 186 H HN 0.076 nan 8.280 nan 0.000 0.492 187 M N -0.307 119.146 119.600 -0.246 0.000 2.200 187 M HA -0.115 4.361 4.480 -0.006 0.000 0.265 187 M C 2.511 178.546 176.300 -0.441 0.000 1.066 187 M CA 1.701 56.783 55.300 -0.363 0.000 1.127 187 M CB -0.352 31.871 32.600 -0.629 0.000 1.379 187 M HN 0.167 nan 8.290 nan 0.000 0.420 188 S N -0.272 115.207 115.700 -0.368 0.000 2.383 188 S HA -0.100 4.367 4.470 -0.006 0.000 0.229 188 S C 1.799 176.327 174.600 -0.120 0.000 1.030 188 S CA 1.461 59.464 58.200 -0.330 0.000 1.002 188 S CB -0.413 62.952 63.200 0.275 0.000 0.829 188 S HN 0.624 nan 8.310 nan 0.000 0.467 189 L N 0.507 121.719 121.223 -0.019 0.000 2.270 189 L HA 0.193 4.529 4.340 -0.006 0.000 0.210 189 L C 2.811 179.667 176.870 -0.022 0.000 1.104 189 L CA 0.744 55.586 54.840 0.003 0.000 0.804 189 L CB -0.500 41.571 42.059 0.019 0.000 0.937 189 L HN 0.375 nan 8.230 nan 0.000 0.450 190 A N 0.418 123.228 122.820 -0.016 0.000 1.898 190 A HA -0.111 4.206 4.320 -0.006 0.000 0.216 190 A C 2.220 179.767 177.584 -0.062 0.000 1.181 190 A CA 1.142 53.175 52.037 -0.007 0.000 0.620 190 A CB -0.518 18.500 19.000 0.030 0.000 0.819 190 A HN 0.307 nan 8.150 nan 0.000 0.442 191 L N -0.100 121.046 121.223 -0.128 0.000 1.994 191 L HA -0.238 4.098 4.340 -0.006 0.000 0.208 191 L C 2.640 179.474 176.870 -0.060 0.000 1.071 191 L CA 1.616 56.386 54.840 -0.118 0.000 0.745 191 L CB -0.780 41.144 42.059 -0.223 0.000 0.892 191 L HN 0.550 nan 8.230 nan 0.000 0.431 192 N N 1.053 119.721 118.700 -0.054 0.000 2.060 192 N HA -0.298 4.439 4.740 -0.006 0.000 0.195 192 N C 2.043 177.544 175.510 -0.014 0.000 1.028 192 N CA 2.180 55.218 53.050 -0.020 0.000 0.861 192 N CB -0.042 38.438 38.487 -0.013 0.000 1.029 192 N HN 0.259 nan 8.380 nan 0.000 0.428 193 R N 0.486 120.975 120.500 -0.019 0.000 2.235 193 R HA -0.024 4.312 4.340 -0.006 0.000 0.213 193 R C 2.137 178.428 176.300 -0.014 0.000 1.059 193 R CA 1.650 57.741 56.100 -0.015 0.000 0.997 193 R CB -0.488 29.802 30.300 -0.016 0.000 0.884 193 R HN 0.336 nan 8.270 nan 0.000 0.462 194 T N -3.250 111.294 114.554 -0.016 0.000 2.881 194 T HA 0.017 4.364 4.350 -0.006 0.000 0.270 194 T C 1.686 176.387 174.700 0.001 0.000 1.068 194 T CA 1.059 63.153 62.100 -0.011 0.000 1.131 194 T CB -0.418 68.444 68.868 -0.009 0.000 0.871 194 T HN 0.471 nan 8.240 nan 0.000 0.479 195 G N 1.404 110.207 108.800 0.004 0.000 2.184 195 G HA2 -0.327 3.630 3.960 -0.006 0.000 0.264 195 G HA3 -0.327 3.630 3.960 -0.006 0.000 0.264 195 G C 0.191 175.104 174.900 0.021 0.000 0.975 195 G CA 0.287 45.394 45.100 0.011 0.000 0.642 195 G HN 0.885 nan 8.290 nan 0.000 0.536 196 R N 1.059 121.575 120.500 0.026 0.000 2.308 196 R HA 0.514 4.851 4.340 -0.006 0.000 0.305 196 R C 0.123 176.455 176.300 0.053 0.000 1.053 196 R CA -0.048 56.078 56.100 0.042 0.000 0.957 196 R CB 0.403 30.736 30.300 0.055 0.000 1.022 196 R HN 0.148 nan 8.270 nan 0.000 0.461 197 S N 5.318 121.057 115.700 0.066 0.000 2.481 197 S HA 0.196 4.663 4.470 -0.006 0.000 0.282 197 S C -0.056 174.619 174.600 0.125 0.000 1.243 197 S CA 0.033 58.288 58.200 0.091 0.000 1.078 197 S CB 0.021 63.279 63.200 0.097 0.000 0.916 197 S HN 0.459 nan 8.310 nan 0.000 0.495 198 I N 3.405 124.049 120.570 0.122 0.000 2.497 198 I HA 0.184 4.351 4.170 -0.006 0.000 0.284 198 I C -0.392 175.813 176.117 0.147 0.000 1.060 198 I CA -0.809 60.573 61.300 0.136 0.000 1.071 198 I CB 1.760 39.808 38.000 0.081 0.000 1.216 198 I HN 0.261 nan 8.210 nan 0.000 0.442 199 V N 6.020 126.035 119.914 0.168 0.000 2.617 199 V HA -0.131 3.986 4.120 -0.006 0.000 0.304 199 V C -0.513 175.666 176.094 0.141 0.000 1.040 199 V CA 0.490 62.856 62.300 0.110 0.000 1.149 199 V CB 0.087 31.901 31.823 -0.014 0.000 0.914 199 V HN 0.450 nan 8.190 nan 0.000 0.487 200 Y N 4.754 125.028 120.300 -0.044 0.000 2.402 200 Y HA 0.508 5.054 4.550 -0.007 0.000 0.332 200 Y C 0.210 176.071 175.900 -0.064 0.000 0.960 200 Y CA -0.822 57.266 58.100 -0.020 0.000 1.228 200 Y CB 1.427 39.914 38.460 0.044 0.000 1.120 200 Y HN 0.612 nan 8.280 nan 0.000 0.491 201 S N 5.734 121.317 115.700 -0.195 0.000 2.437 201 S HA 0.748 5.214 4.470 -0.006 0.000 0.305 201 S C -1.129 173.418 174.600 -0.088 0.000 1.109 201 S CA -0.274 57.801 58.200 -0.207 0.000 1.099 201 S CB -0.013 63.179 63.200 -0.012 0.000 1.004 201 S HN 0.698 nan 8.310 nan 0.000 0.475 202 c N 3.776 122.384 118.600 0.015 0.000 2.498 202 c HA 0.539 5.106 4.570 -0.006 0.000 0.316 202 c C 0.809 174.995 174.090 0.159 0.000 1.209 202 c CA -0.702 55.650 56.329 0.038 0.000 1.518 202 c CB 1.544 43.991 42.510 -0.104 0.000 2.147 202 c HN 0.992 nan 8.230 nan 0.000 0.483 203 E N 0.785 121.102 120.200 0.194 0.000 2.499 203 E HA -0.033 4.314 4.350 -0.006 0.000 0.199 203 E C 0.997 177.763 176.600 0.276 0.000 1.016 203 E CA -0.231 56.348 56.400 0.299 0.000 0.933 203 E CB 0.276 30.233 29.700 0.427 0.000 1.050 203 E HN 0.857 nan 8.360 nan 0.000 0.462 204 W N 3.567 124.547 121.300 -0.534 0.000 2.290 204 W HA -0.181 4.477 4.660 -0.004 0.000 0.328 204 W C -1.157 175.277 176.519 -0.142 0.000 1.272 204 W CA 1.738 58.697 57.345 -0.643 0.000 1.262 204 W CB -1.679 27.143 29.460 -1.063 0.000 1.151 204 W HN 0.152 nan 8.180 nan 0.000 0.473 205 P HA -0.198 nan 4.420 nan 0.000 0.216 205 P C 2.067 179.503 177.300 0.227 0.000 1.153 205 P CA 1.832 64.889 63.100 -0.071 0.000 0.848 205 P CB -0.551 31.147 31.700 -0.004 0.000 0.787 206 L N -0.888 120.529 121.223 0.323 0.000 2.043 206 L HA -0.174 4.163 4.340 -0.006 0.000 0.212 206 L C 2.249 179.194 176.870 0.124 0.000 1.075 206 L CA 1.922 56.901 54.840 0.232 0.000 0.752 206 L CB -1.575 40.519 42.059 0.058 0.000 0.891 206 L HN -0.113 nan 8.230 nan 0.000 0.432 207 Y N -2.005 118.433 120.300 0.229 0.000 2.511 207 Y HA 0.039 4.586 4.550 -0.005 0.000 0.279 207 Y C 2.217 178.299 175.900 0.303 0.000 1.157 207 Y CA 0.406 58.650 58.100 0.240 0.000 1.300 207 Y CB -0.094 38.487 38.460 0.201 0.000 1.052 207 Y HN 0.179 nan 8.280 nan 0.000 0.529 208 M N -1.829 117.974 119.600 0.338 0.000 2.276 208 M HA -0.050 4.427 4.480 -0.006 0.000 0.262 208 M C -0.030 176.419 176.300 0.249 0.000 1.098 208 M CA 0.686 56.126 55.300 0.234 0.000 1.167 208 M CB -0.323 32.247 32.600 -0.050 0.000 1.337 208 M HN 0.139 nan 8.290 nan 0.000 0.446 209 W N 3.119 124.524 121.300 0.175 0.000 2.385 209 W HA 0.024 4.681 4.660 -0.006 0.000 0.336 209 W C -1.947 174.571 176.519 -0.001 0.000 1.351 209 W CA -1.090 56.322 57.345 0.113 0.000 1.295 209 W CB -0.447 29.109 29.460 0.160 0.000 1.239 209 W HN 0.150 nan 8.180 nan 0.000 0.565 210 P HA 0.213 nan 4.420 nan 0.000 0.253 210 P C -0.193 176.887 177.300 -0.367 0.000 1.872 210 P CA -0.251 62.781 63.100 -0.113 0.000 1.148 210 P CB -0.123 31.434 31.700 -0.238 0.000 1.753 211 F N 0.260 120.289 119.950 0.131 0.000 2.480 211 F HA 0.267 4.792 4.527 -0.004 0.000 0.280 211 F C 1.294 177.125 175.800 0.052 0.000 1.002 211 F CA 0.640 58.687 58.000 0.079 0.000 1.325 211 F CB 0.194 39.232 39.000 0.064 0.000 1.134 211 F HN -0.022 nan 8.300 nan 0.000 0.646 212 Q N -0.516 119.392 119.800 0.180 0.000 2.575 212 Q HA 0.403 4.739 4.340 -0.006 0.000 0.290 212 Q C -1.435 174.452 176.000 -0.188 0.000 0.963 212 Q CA -1.259 54.562 55.803 0.029 0.000 0.783 212 Q CB 1.816 30.560 28.738 0.011 0.000 1.467 212 Q HN -0.112 nan 8.270 nan 0.000 0.402 213 K N 2.114 122.371 120.400 -0.237 0.000 2.416 213 K HA 0.194 4.510 4.320 -0.006 0.000 0.283 213 K C -2.170 174.071 176.600 -0.599 0.000 1.037 213 K CA -0.983 54.971 56.287 -0.555 0.000 0.995 213 K CB 0.009 32.378 32.500 -0.218 0.000 0.938 213 K HN 0.363 nan 8.250 nan 0.000 0.475 214 P HA -0.062 nan 4.420 nan 0.000 0.271 214 P C -0.828 176.032 177.300 -0.733 0.000 1.216 214 P CA -0.230 62.346 63.100 -0.873 0.000 0.776 214 P CB 0.544 31.511 31.700 -1.220 0.000 0.881 215 N N 2.176 120.492 118.700 -0.641 0.000 2.439 215 N HA 0.017 4.753 4.740 -0.006 0.000 0.243 215 N C 0.559 175.697 175.510 -0.620 0.000 1.088 215 N CA -0.046 52.720 53.050 -0.474 0.000 0.940 215 N CB -0.186 38.118 38.487 -0.305 0.000 1.180 215 N HN 0.255 nan 8.380 nan 0.000 0.505 216 Y N 1.882 121.953 120.300 -0.383 0.000 2.274 216 Y HA -0.134 4.413 4.550 -0.005 0.000 0.290 216 Y C 2.320 177.956 175.900 -0.440 0.000 1.145 216 Y CA 1.256 59.076 58.100 -0.466 0.000 1.203 216 Y CB -0.101 38.201 38.460 -0.263 0.000 0.984 216 Y HN 0.451 nan 8.280 nan 0.000 0.533 217 T N -0.563 113.899 114.554 -0.153 0.000 2.777 217 T HA -0.218 4.128 4.350 -0.006 0.000 0.266 217 T C 1.795 176.389 174.700 -0.177 0.000 1.040 217 T CA 1.568 63.590 62.100 -0.130 0.000 1.141 217 T CB -0.204 68.620 68.868 -0.073 0.000 0.868 217 T HN 0.457 nan 8.240 nan 0.000 0.444 218 E N 0.594 120.667 120.200 -0.211 0.000 2.051 218 E HA -0.121 4.226 4.350 -0.006 0.000 0.192 218 E C 2.149 178.617 176.600 -0.220 0.000 0.991 218 E CA 1.028 57.339 56.400 -0.149 0.000 0.799 218 E CB -0.255 29.364 29.700 -0.135 0.000 0.748 218 E HN 0.466 nan 8.360 nan 0.000 0.449 219 I N 0.909 121.098 120.570 -0.635 0.000 2.127 219 I HA -0.316 3.850 4.170 -0.006 0.000 0.241 219 I C 2.898 178.746 176.117 -0.448 0.000 1.075 219 I CA 1.574 62.401 61.300 -0.789 0.000 1.334 219 I CB -0.362 36.876 38.000 -1.271 0.000 1.040 219 I HN 0.140 nan 8.210 nan 0.000 0.405 220 R N 0.717 120.841 120.500 -0.627 0.000 2.139 220 R HA -0.266 4.071 4.340 -0.006 0.000 0.243 220 R C 2.233 178.513 176.300 -0.034 0.000 1.145 220 R CA 1.757 57.671 56.100 -0.310 0.000 0.976 220 R CB -0.255 29.933 30.300 -0.187 0.000 0.866 220 R HN 0.464 nan 8.270 nan 0.000 0.449 221 Q N -1.131 118.618 119.800 -0.085 0.000 2.224 221 Q HA -0.158 4.178 4.340 -0.006 0.000 0.203 221 Q C 0.811 176.670 176.000 -0.235 0.000 0.970 221 Q CA 1.373 57.073 55.803 -0.172 0.000 0.865 221 Q CB 0.203 28.777 28.738 -0.273 0.000 0.922 221 Q HN 0.502 nan 8.270 nan 0.000 0.445 222 Y N -2.309 118.080 120.300 0.150 0.000 2.462 222 Y HA 0.161 4.708 4.550 -0.005 0.000 0.253 222 Y C 0.479 176.608 175.900 0.382 0.000 1.095 222 Y CA -0.423 57.845 58.100 0.280 0.000 1.283 222 Y CB 0.976 39.684 38.460 0.412 0.000 1.138 222 Y HN -0.017 nan 8.280 nan 0.000 0.522 223 c N 0.265 119.115 118.600 0.418 0.000 2.455 223 c HA 0.219 4.786 4.570 -0.006 0.000 0.320 223 c C 1.291 175.598 174.090 0.362 0.000 1.226 223 c CA -0.968 55.581 56.329 0.368 0.000 1.569 223 c CB 1.008 43.730 42.510 0.354 0.000 2.200 223 c HN 0.479 nan 8.230 nan 0.000 0.491 224 N N 0.195 119.015 118.700 0.201 0.000 2.270 224 N HA -0.020 4.716 4.740 -0.006 0.000 0.181 224 N C -0.059 175.516 175.510 0.109 0.000 1.016 224 N CA 1.125 54.245 53.050 0.118 0.000 0.870 224 N CB 0.062 38.579 38.487 0.051 0.000 0.979 224 N HN 0.915 nan 8.380 nan 0.000 0.431 225 H N -3.430 115.746 119.070 0.176 0.000 2.967 225 H HA 0.500 5.053 4.556 -0.006 0.000 0.318 225 H C -1.910 173.502 175.328 0.139 0.000 1.375 225 H CA -1.536 54.453 56.048 -0.098 0.000 1.132 225 H CB 0.172 29.911 29.762 -0.038 0.000 1.848 225 H HN 0.119 nan 8.280 nan 0.000 0.524 226 W N -0.384 121.119 121.300 0.337 0.000 3.439 226 W HA 0.648 5.304 4.660 -0.006 0.000 0.323 226 W C -1.343 175.316 176.519 0.233 0.000 1.174 226 W CA -1.214 56.261 57.345 0.217 0.000 1.224 226 W CB 1.197 30.744 29.460 0.146 0.000 1.348 226 W HN 0.447 nan 8.180 nan 0.000 0.498 227 R N 2.739 123.456 120.500 0.362 0.000 2.389 227 R HA 0.172 4.509 4.340 -0.006 0.000 0.295 227 R C 0.229 176.708 176.300 0.299 0.000 1.075 227 R CA -0.080 56.178 56.100 0.263 0.000 1.005 227 R CB 0.870 31.297 30.300 0.211 0.000 0.987 227 R HN 0.663 nan 8.270 nan 0.000 0.452 228 N N 0.870 119.691 118.700 0.201 0.000 2.407 228 N HA 0.044 4.780 4.740 -0.006 0.000 0.182 228 N C -0.365 175.010 175.510 -0.226 0.000 1.079 228 N CA 0.476 53.617 53.050 0.152 0.000 0.882 228 N CB 0.396 38.938 38.487 0.091 0.000 1.106 228 N HN 0.320 nan 8.380 nan 0.000 0.461 229 F N 0.698 120.362 119.950 -0.476 0.000 2.650 229 F HA 0.660 5.184 4.527 -0.005 0.000 0.320 229 F C -0.774 174.846 175.800 -0.300 0.000 1.091 229 F CA -1.573 56.034 58.000 -0.654 0.000 0.962 229 F CB 0.909 39.402 39.000 -0.845 0.000 1.363 229 F HN -0.128 nan 8.300 nan 0.000 0.482 230 A N 2.339 124.466 122.820 -1.155 0.000 2.561 230 A HA 0.175 4.492 4.320 -0.006 0.000 0.234 230 A C -0.472 176.904 177.584 -0.348 0.000 1.055 230 A CA -0.138 51.454 52.037 -0.742 0.000 0.756 230 A CB -0.492 17.984 19.000 -0.874 0.000 0.986 230 A HN 0.633 nan 8.150 nan 0.000 0.505 231 D N 0.849 121.148 120.400 -0.168 0.000 2.648 231 D HA -0.021 4.616 4.640 -0.006 0.000 0.229 231 D C 0.491 176.804 176.300 0.022 0.000 1.119 231 D CA 0.743 54.735 54.000 -0.014 0.000 0.850 231 D CB 0.133 40.961 40.800 0.048 0.000 1.169 231 D HN 0.487 nan 8.370 nan 0.000 0.489 232 I N 1.873 122.502 120.570 0.098 0.000 2.813 232 I HA -0.123 4.044 4.170 -0.006 0.000 0.287 232 I C 0.536 176.706 176.117 0.087 0.000 1.196 232 I CA 0.382 61.751 61.300 0.114 0.000 1.421 232 I CB 0.518 38.609 38.000 0.152 0.000 1.365 232 I HN 0.226 nan 8.210 nan 0.000 0.591 233 D N 4.753 125.192 120.400 0.065 0.000 2.326 233 D HA 0.153 4.790 4.640 -0.006 0.000 0.248 233 D C -0.561 175.763 176.300 0.041 0.000 1.001 233 D CA -0.219 53.809 54.000 0.047 0.000 0.961 233 D CB 1.121 41.947 40.800 0.042 0.000 1.183 233 D HN 0.341 nan 8.370 nan 0.000 0.502 234 D N 0.471 120.894 120.400 0.037 0.000 2.662 234 D HA 0.135 4.772 4.640 -0.006 0.000 0.228 234 D C -0.812 175.531 176.300 0.071 0.000 1.093 234 D CA 0.197 54.228 54.000 0.051 0.000 1.075 234 D CB -0.696 40.151 40.800 0.078 0.000 1.122 234 D HN 0.275 nan 8.370 nan 0.000 0.475 235 S N 0.792 116.540 115.700 0.080 0.000 2.552 235 S HA 0.145 4.611 4.470 -0.006 0.000 0.272 235 S C 0.410 175.113 174.600 0.171 0.000 1.150 235 S CA -1.068 57.201 58.200 0.115 0.000 0.849 235 S CB 0.419 63.667 63.200 0.081 0.000 1.113 235 S HN 0.390 nan 8.310 nan 0.000 0.458 236 W N 3.254 124.558 121.300 0.006 0.000 2.476 236 W HA 0.015 4.671 4.660 -0.005 0.000 0.281 236 W C 1.553 178.087 176.519 0.026 0.000 1.230 236 W CA 1.089 58.436 57.345 0.004 0.000 1.287 236 W CB -0.089 29.370 29.460 -0.002 0.000 1.108 236 W HN 0.972 nan 8.180 nan 0.000 0.567 237 K N 0.705 121.047 120.400 -0.097 0.000 2.074 237 K HA -0.255 4.061 4.320 -0.006 0.000 0.209 237 K C 2.343 178.854 176.600 -0.148 0.000 1.048 237 K CA 2.094 58.269 56.287 -0.186 0.000 0.926 237 K CB -0.517 31.951 32.500 -0.054 0.000 0.713 237 K HN 0.017 nan 8.250 nan 0.000 0.444 238 S N 0.327 116.002 115.700 -0.042 0.000 2.345 238 S HA -0.087 4.379 4.470 -0.006 0.000 0.220 238 S C 1.917 176.546 174.600 0.048 0.000 1.031 238 S CA 1.233 59.453 58.200 0.034 0.000 0.996 238 S CB -0.262 62.974 63.200 0.060 0.000 0.882 238 S HN 0.351 nan 8.310 nan 0.000 0.445 239 I N 1.470 122.043 120.570 0.005 0.000 2.099 239 I HA -0.245 3.922 4.170 -0.006 0.000 0.239 239 I C 2.639 178.688 176.117 -0.113 0.000 1.066 239 I CA 1.529 62.852 61.300 0.038 0.000 1.324 239 I CB -0.445 37.600 38.000 0.075 0.000 1.037 239 I HN 0.275 nan 8.210 nan 0.000 0.401 240 K N 0.726 120.828 120.400 -0.496 0.000 2.107 240 K HA -0.248 4.068 4.320 -0.006 0.000 0.211 240 K C 2.230 178.704 176.600 -0.209 0.000 1.049 240 K CA 2.240 58.221 56.287 -0.509 0.000 0.927 240 K CB -0.352 31.698 32.500 -0.750 0.000 0.714 240 K HN 0.498 nan 8.250 nan 0.000 0.452 241 S N 0.402 116.031 115.700 -0.117 0.000 2.436 241 S HA -0.036 4.430 4.470 -0.006 0.000 0.228 241 S C 1.962 176.498 174.600 -0.107 0.000 1.014 241 S CA 0.538 58.723 58.200 -0.024 0.000 0.950 241 S CB -0.336 62.942 63.200 0.131 0.000 0.784 241 S HN 0.181 nan 8.310 nan 0.000 0.504 242 I N 1.542 122.122 120.570 0.017 0.000 2.193 242 I HA -0.107 4.059 4.170 -0.006 0.000 0.240 242 I C 2.469 178.563 176.117 -0.037 0.000 1.084 242 I CA 1.021 62.298 61.300 -0.038 0.000 1.365 242 I CB -0.468 37.675 38.000 0.237 0.000 1.064 242 I HN 0.237 nan 8.210 nan 0.000 0.410 243 L N 0.453 121.686 121.223 0.016 0.000 1.997 243 L HA -0.302 4.035 4.340 -0.006 0.000 0.216 243 L C 2.252 179.226 176.870 0.173 0.000 1.074 243 L CA 1.513 56.391 54.840 0.063 0.000 0.763 243 L CB -0.838 41.226 42.059 0.009 0.000 0.890 243 L HN 0.316 nan 8.230 nan 0.000 0.434 244 D N -1.140 119.289 120.400 0.048 0.000 2.144 244 D HA -0.228 4.408 4.640 -0.006 0.000 0.199 244 D C 1.732 178.005 176.300 -0.045 0.000 0.984 244 D CA 1.138 55.144 54.000 0.009 0.000 0.834 244 D CB -0.238 40.518 40.800 -0.074 0.000 0.955 244 D HN 0.431 nan 8.370 nan 0.000 0.465 245 W N 1.589 122.685 121.300 -0.340 0.000 2.355 245 W HA -0.193 4.464 4.660 -0.005 0.000 0.309 245 W C 2.284 178.685 176.519 -0.196 0.000 1.206 245 W CA 2.040 59.125 57.345 -0.434 0.000 1.284 245 W CB -0.371 28.430 29.460 -1.098 0.000 1.145 245 W HN -0.154 nan 8.180 nan 0.000 0.502 246 T N -0.189 114.489 114.554 0.206 0.000 2.674 246 T HA -0.268 4.079 4.350 -0.006 0.000 0.265 246 T C 2.013 176.709 174.700 -0.006 0.000 1.039 246 T CA 2.465 64.671 62.100 0.177 0.000 1.150 246 T CB -1.022 68.017 68.868 0.286 0.000 0.864 246 T HN 0.321 nan 8.240 nan 0.000 0.427 247 S N 1.255 117.008 115.700 0.087 0.000 2.399 247 S HA -0.103 4.364 4.470 -0.006 0.000 0.231 247 S C 1.849 176.361 174.600 -0.147 0.000 1.022 247 S CA 0.737 58.864 58.200 -0.120 0.000 0.983 247 S CB -0.902 62.208 63.200 -0.150 0.000 0.803 247 S HN 0.363 nan 8.310 nan 0.000 0.480 248 F N 3.130 122.880 119.950 -0.333 0.000 2.171 248 F HA 0.137 4.660 4.527 -0.006 0.000 0.300 248 F C 1.635 177.155 175.800 -0.467 0.000 1.090 248 F CA 1.055 58.816 58.000 -0.397 0.000 1.293 248 F CB -0.213 38.504 39.000 -0.471 0.000 1.013 248 F HN 0.256 nan 8.300 nan 0.000 0.486 249 N N 0.286 118.650 118.700 -0.560 0.000 2.328 249 N HA 0.002 4.739 4.740 -0.006 0.000 0.247 249 N C 1.436 176.731 175.510 -0.358 0.000 1.165 249 N CA 0.234 52.928 53.050 -0.592 0.000 0.873 249 N CB 0.149 38.038 38.487 -0.997 0.000 1.125 249 N HN 0.574 nan 8.380 nan 0.000 0.513 250 Q N 0.641 120.271 119.800 -0.284 0.000 2.167 250 Q HA -0.064 4.273 4.340 -0.006 0.000 0.202 250 Q C 1.477 177.387 176.000 -0.151 0.000 0.970 250 Q CA 1.090 56.791 55.803 -0.171 0.000 0.855 250 Q CB -0.125 28.524 28.738 -0.148 0.000 0.911 250 Q HN 0.246 nan 8.270 nan 0.000 0.438 251 E N 0.814 120.903 120.200 -0.186 0.000 2.209 251 E HA -0.185 4.162 4.350 -0.006 0.000 0.196 251 E C 2.010 178.547 176.600 -0.106 0.000 0.993 251 E CA 0.841 57.152 56.400 -0.149 0.000 0.819 251 E CB 0.165 29.768 29.700 -0.162 0.000 0.745 251 E HN 0.407 nan 8.360 nan 0.000 0.477 252 R N -0.293 120.143 120.500 -0.106 0.000 2.173 252 R HA 0.028 4.364 4.340 -0.006 0.000 0.208 252 R C 2.375 178.584 176.300 -0.151 0.000 1.035 252 R CA 1.098 57.161 56.100 -0.061 0.000 1.004 252 R CB 0.155 30.477 30.300 0.038 0.000 0.917 252 R HN 0.348 nan 8.270 nan 0.000 0.462 253 I N -4.388 116.078 120.570 -0.174 0.000 4.312 253 I HA 0.121 4.287 4.170 -0.006 0.000 0.324 253 I C 1.624 177.730 176.117 -0.019 0.000 1.298 253 I CA 0.080 61.248 61.300 -0.219 0.000 1.231 253 I CB 0.174 38.069 38.000 -0.175 0.000 1.152 253 I HN -0.274 nan 8.210 nan 0.000 0.421 254 V N 2.327 122.244 119.914 0.005 0.000 2.307 254 V HA -0.189 3.928 4.120 -0.006 0.000 0.245 254 V C 2.161 178.303 176.094 0.080 0.000 1.045 254 V CA 2.419 64.762 62.300 0.072 0.000 1.024 254 V CB -0.615 31.260 31.823 0.087 0.000 0.651 254 V HN 0.426 nan 8.190 nan 0.000 0.449 255 D N -0.006 120.418 120.400 0.040 0.000 2.183 255 D HA -0.094 4.543 4.640 -0.006 0.000 0.203 255 D C 2.070 178.400 176.300 0.050 0.000 0.969 255 D CA 1.228 55.252 54.000 0.039 0.000 0.842 255 D CB -0.053 40.752 40.800 0.008 0.000 0.957 255 D HN 0.394 nan 8.370 nan 0.000 0.484 256 V N 1.282 121.237 119.914 0.067 0.000 2.626 256 V HA -0.052 4.065 4.120 -0.006 0.000 0.252 256 V C 1.436 177.624 176.094 0.156 0.000 1.067 256 V CA 0.655 63.017 62.300 0.103 0.000 1.081 256 V CB -1.008 30.895 31.823 0.133 0.000 0.686 256 V HN 0.102 nan 8.190 nan 0.000 0.468 257 A N 0.201 123.121 122.820 0.166 0.000 2.483 257 A HA 0.561 4.877 4.320 -0.006 0.000 0.238 257 A C 0.676 178.204 177.584 -0.093 0.000 1.070 257 A CA 0.913 52.990 52.037 0.066 0.000 0.770 257 A CB -0.307 18.785 19.000 0.154 0.000 1.008 257 A HN 0.948 nan 8.150 nan 0.000 0.497 258 G N 0.825 109.329 108.800 -0.494 0.000 2.320 258 G HA2 0.447 4.403 3.960 -0.006 0.000 0.297 258 G HA3 0.447 4.403 3.960 -0.006 0.000 0.297 258 G C -3.530 170.785 174.900 -0.975 0.000 1.344 258 G CA -0.782 44.025 45.100 -0.488 0.000 0.851 258 G HN 0.503 nan 8.290 nan 0.000 0.567 259 P HA 0.285 nan 4.420 nan 0.000 0.260 259 P C 1.077 178.205 177.300 -0.286 0.000 1.172 259 P CA 2.488 65.474 63.100 -0.190 0.000 0.760 259 P CB 0.724 32.453 31.700 0.049 0.000 0.773 260 G N 2.259 110.924 108.800 -0.224 0.000 2.234 260 G HA2 -0.079 3.878 3.960 -0.006 0.000 0.235 260 G HA3 -0.079 3.878 3.960 -0.006 0.000 0.235 260 G C 0.334 175.085 174.900 -0.247 0.000 0.997 260 G CA -0.278 44.746 45.100 -0.126 0.000 0.623 260 G HN 0.943 nan 8.290 nan 0.000 0.514 261 G N -0.767 107.588 108.800 -0.740 0.000 2.413 261 G HA2 0.519 4.476 3.960 -0.006 0.000 0.285 261 G HA3 0.519 4.476 3.960 -0.006 0.000 0.285 261 G C -0.930 173.371 174.900 -0.998 0.000 1.337 261 G CA -0.412 44.436 45.100 -0.419 0.000 1.324 261 G HN 0.545 nan 8.290 nan 0.000 0.611 262 W N 1.425 122.337 121.300 -0.647 0.000 2.819 262 W HA 0.466 5.122 4.660 -0.006 0.000 0.337 262 W C 0.101 175.874 176.519 -1.244 0.000 1.077 262 W CA -1.162 55.788 57.345 -0.658 0.000 1.226 262 W CB 1.588 30.850 29.460 -0.330 0.000 1.419 262 W HN 0.270 nan 8.180 nan 0.000 0.502 263 N N 2.268 120.675 118.700 -0.488 0.000 2.492 263 N HA -0.010 4.727 4.740 -0.006 0.000 0.262 263 N C -1.014 174.350 175.510 -0.243 0.000 1.202 263 N CA 0.420 53.233 53.050 -0.395 0.000 0.926 263 N CB 0.875 39.364 38.487 0.005 0.000 1.078 263 N HN 0.411 nan 8.380 nan 0.000 0.454 264 D N 1.775 122.076 120.400 -0.165 0.000 2.440 264 D HA 0.286 4.922 4.640 -0.006 0.000 0.239 264 D C -2.066 174.227 176.300 -0.013 0.000 1.084 264 D CA -2.087 51.871 54.000 -0.069 0.000 0.843 264 D CB 1.489 42.309 40.800 0.032 0.000 1.097 264 D HN 0.217 nan 8.370 nan 0.000 0.531 265 P HA 0.189 nan 4.420 nan 0.000 0.257 265 P C -0.476 176.950 177.300 0.211 0.000 1.281 265 P CA -0.058 62.975 63.100 -0.111 0.000 0.826 265 P CB 0.300 31.608 31.700 -0.654 0.000 1.237 266 D N -1.580 118.976 120.400 0.260 0.000 7.802 266 D HA -0.123 4.514 4.640 -0.006 0.000 0.328 266 D C -0.208 176.376 176.300 0.473 0.000 2.652 266 D CA 0.104 54.298 54.000 0.324 0.000 1.867 266 D CB -0.875 40.079 40.800 0.257 0.000 1.152 266 D HN -0.093 nan 8.370 nan 0.000 1.176 267 M N 0.560 120.337 119.600 0.296 0.000 2.248 267 M HA 0.206 4.682 4.480 -0.006 0.000 0.337 267 M C 0.226 176.558 176.300 0.052 0.000 1.121 267 M CA 0.021 55.443 55.300 0.204 0.000 1.155 267 M CB 0.307 32.966 32.600 0.099 0.000 1.514 267 M HN 0.203 nan 8.290 nan 0.000 0.452 268 L N 2.893 124.081 121.223 -0.058 0.000 2.410 268 L HA 0.092 4.428 4.340 -0.006 0.000 0.273 268 L C 0.805 177.566 176.870 -0.181 0.000 1.152 268 L CA -0.488 54.191 54.840 -0.269 0.000 0.855 268 L CB 0.437 42.381 42.059 -0.192 0.000 1.129 268 L HN 0.656 nan 8.230 nan 0.000 0.463 269 V N 1.142 120.929 119.914 -0.212 0.000 3.319 269 V HA 0.292 4.409 4.120 -0.006 0.000 0.317 269 V C 0.673 176.688 176.094 -0.132 0.000 1.411 269 V CA -0.324 61.892 62.300 -0.140 0.000 1.112 269 V CB -0.439 31.328 31.823 -0.094 0.000 1.031 269 V HN 0.505 nan 8.190 nan 0.000 0.448 270 I N 2.632 123.117 120.570 -0.141 0.000 2.648 270 I HA 0.537 4.704 4.170 -0.006 0.000 0.284 270 I C 1.511 177.581 176.117 -0.078 0.000 1.153 270 I CA 1.634 62.877 61.300 -0.095 0.000 1.426 270 I CB 0.746 38.701 38.000 -0.074 0.000 1.381 270 I HN 0.469 nan 8.210 nan 0.000 0.571 271 G N 3.592 112.347 108.800 -0.075 0.000 2.201 271 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.212 271 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.212 271 G C 0.209 174.957 174.900 -0.253 0.000 0.994 271 G CA 0.153 45.196 45.100 -0.096 0.000 0.644 271 G HN 0.659 nan 8.290 nan 0.000 0.508 272 N N -0.924 117.594 118.700 -0.302 0.000 2.605 272 N HA 0.666 5.403 4.740 -0.006 0.000 0.277 272 N C 0.892 175.962 175.510 -0.733 0.000 1.355 272 N CA 0.227 52.919 53.050 -0.597 0.000 0.849 272 N CB 0.045 38.387 38.487 -0.243 0.000 1.111 272 N HN 0.071 nan 8.380 nan 0.000 0.441 273 F N -1.815 118.120 119.950 -0.024 0.000 2.778 273 F HA 0.396 4.919 4.527 -0.006 0.000 0.314 273 F C 1.852 177.649 175.800 -0.005 0.000 1.073 273 F CA -0.336 57.653 58.000 -0.018 0.000 1.218 273 F CB 0.402 39.380 39.000 -0.037 0.000 1.037 273 F HN 0.407 nan 8.300 nan 0.000 0.594 274 G N 0.405 109.290 108.800 0.140 0.000 3.159 274 G HA2 0.332 4.288 3.960 -0.006 0.000 0.232 274 G HA3 0.332 4.288 3.960 -0.006 0.000 0.232 274 G C 0.241 175.191 174.900 0.084 0.000 1.116 274 G CA 0.073 45.240 45.100 0.112 0.000 0.767 274 G HN 0.029 nan 8.290 nan 0.000 0.547 275 L N 2.064 123.316 121.223 0.049 0.000 2.329 275 L HA 0.431 4.767 4.340 -0.006 0.000 0.279 275 L C 0.625 177.496 176.870 0.001 0.000 1.014 275 L CA -0.872 53.983 54.840 0.025 0.000 0.814 275 L CB 2.019 44.079 42.059 0.002 0.000 1.257 275 L HN 0.141 nan 8.230 nan 0.000 0.424 276 S N 1.175 116.850 115.700 -0.042 0.000 2.606 276 S HA -0.002 4.465 4.470 -0.006 0.000 0.257 276 S C 1.030 175.643 174.600 0.021 0.000 1.327 276 S CA -0.550 57.641 58.200 -0.014 0.000 0.984 276 S CB 0.727 63.884 63.200 -0.071 0.000 0.941 276 S HN 0.913 nan 8.310 nan 0.000 0.576 277 W N 1.908 123.154 121.300 -0.089 0.000 2.318 277 W HA -0.254 4.403 4.660 -0.006 0.000 0.313 277 W C 1.544 178.004 176.519 -0.098 0.000 1.221 277 W CA 1.926 59.224 57.345 -0.078 0.000 1.266 277 W CB -0.641 28.784 29.460 -0.060 0.000 1.150 277 W HN 0.713 nan 8.180 nan 0.000 0.496 278 N N 0.490 118.994 118.700 -0.326 0.000 2.223 278 N HA -0.196 4.541 4.740 -0.006 0.000 0.185 278 N C 1.714 176.945 175.510 -0.465 0.000 1.016 278 N CA 1.841 54.621 53.050 -0.450 0.000 0.863 278 N CB -0.538 37.793 38.487 -0.259 0.000 0.983 278 N HN 0.504 nan 8.380 nan 0.000 0.429 279 Q N 0.616 120.159 119.800 -0.429 0.000 2.123 279 Q HA -0.045 4.291 4.340 -0.006 0.000 0.199 279 Q C 1.981 177.849 176.000 -0.220 0.000 0.966 279 Q CA 0.872 56.441 55.803 -0.389 0.000 0.845 279 Q CB -0.008 28.516 28.738 -0.357 0.000 0.907 279 Q HN 0.440 nan 8.270 nan 0.000 0.439 280 Q N 0.137 119.783 119.800 -0.256 0.000 2.084 280 Q HA -0.154 4.183 4.340 -0.006 0.000 0.202 280 Q C 2.416 178.196 176.000 -0.367 0.000 0.978 280 Q CA 1.741 57.388 55.803 -0.260 0.000 0.844 280 Q CB -0.395 28.235 28.738 -0.180 0.000 0.898 280 Q HN 0.388 nan 8.270 nan 0.000 0.426 281 V N 0.029 119.592 119.914 -0.584 0.000 2.295 281 V HA -0.261 3.856 4.120 -0.006 0.000 0.246 281 V C 1.927 177.856 176.094 -0.274 0.000 1.049 281 V CA 2.475 64.472 62.300 -0.504 0.000 1.024 281 V CB -0.964 30.474 31.823 -0.643 0.000 0.648 281 V HN 0.341 nan 8.190 nan 0.000 0.447 282 T N 0.103 114.519 114.554 -0.230 0.000 2.653 282 T HA -0.334 4.013 4.350 -0.006 0.000 0.268 282 T C 1.889 176.562 174.700 -0.046 0.000 1.035 282 T CA 2.574 64.620 62.100 -0.089 0.000 1.154 282 T CB -0.405 68.473 68.868 0.017 0.000 0.862 282 T HN 0.747 nan 8.240 nan 0.000 0.441 283 Q N -0.351 119.385 119.800 -0.106 0.000 2.079 283 Q HA -0.096 4.240 4.340 -0.006 0.000 0.200 283 Q C 2.346 178.243 176.000 -0.172 0.000 0.974 283 Q CA 1.291 56.952 55.803 -0.237 0.000 0.840 283 Q CB -0.176 28.258 28.738 -0.507 0.000 0.898 283 Q HN 0.369 nan 8.270 nan 0.000 0.430 284 M N 0.414 119.916 119.600 -0.162 0.000 2.080 284 M HA -0.131 4.346 4.480 -0.006 0.000 0.260 284 M C 1.943 178.249 176.300 0.010 0.000 1.068 284 M CA 1.995 57.251 55.300 -0.073 0.000 1.109 284 M CB -0.562 31.993 32.600 -0.075 0.000 1.342 284 M HN 0.277 nan 8.290 nan 0.000 0.405 285 A N -0.523 122.280 122.820 -0.028 0.000 1.877 285 A HA -0.136 4.181 4.320 -0.006 0.000 0.216 285 A C 2.104 179.685 177.584 -0.005 0.000 1.186 285 A CA 1.869 53.892 52.037 -0.024 0.000 0.620 285 A CB -1.021 17.941 19.000 -0.064 0.000 0.822 285 A HN 0.520 nan 8.150 nan 0.000 0.443 286 L N -2.180 119.057 121.223 0.024 0.000 2.131 286 L HA -0.091 4.246 4.340 -0.006 0.000 0.206 286 L C 2.477 179.379 176.870 0.055 0.000 1.087 286 L CA 0.932 55.736 54.840 -0.060 0.000 0.767 286 L CB -0.446 41.483 42.059 -0.215 0.000 0.917 286 L HN 0.584 nan 8.230 nan 0.000 0.441 287 W N -0.405 120.810 121.300 -0.142 0.000 2.364 287 W HA -0.218 4.438 4.660 -0.006 0.000 0.281 287 W C 2.414 178.870 176.519 -0.105 0.000 1.219 287 W CA 0.732 58.016 57.345 -0.102 0.000 1.220 287 W CB -0.106 29.311 29.460 -0.073 0.000 1.127 287 W HN 0.247 nan 8.180 nan 0.000 0.556 288 A N 0.044 122.925 122.820 0.101 0.000 1.897 288 A HA -0.150 4.167 4.320 -0.006 0.000 0.215 288 A C 1.815 179.387 177.584 -0.020 0.000 1.181 288 A CA 1.102 53.145 52.037 0.011 0.000 0.620 288 A CB -0.748 18.257 19.000 0.009 0.000 0.821 288 A HN 0.062 nan 8.150 nan 0.000 0.443 289 I N -0.289 120.272 120.570 -0.015 0.000 2.286 289 I HA -0.156 4.011 4.170 -0.006 0.000 0.245 289 I C 2.243 178.371 176.117 0.017 0.000 1.104 289 I CA 1.359 62.663 61.300 0.007 0.000 1.397 289 I CB -0.994 37.018 38.000 0.020 0.000 1.072 289 I HN 0.362 nan 8.210 nan 0.000 0.417 290 M N 0.402 119.980 119.600 -0.037 0.000 2.686 290 M HA 0.085 4.561 4.480 -0.006 0.000 0.246 290 M C 0.919 177.189 176.300 -0.050 0.000 1.096 290 M CA 0.364 55.641 55.300 -0.038 0.000 1.076 290 M CB -0.244 32.242 32.600 -0.191 0.000 1.504 290 M HN 0.271 nan 8.290 nan 0.000 0.524 291 A N 1.356 124.127 122.820 -0.081 0.000 2.466 291 A HA -0.059 4.258 4.320 -0.006 0.000 0.295 291 A C 0.377 177.797 177.584 -0.274 0.000 1.465 291 A CA 0.617 52.546 52.037 -0.180 0.000 0.744 291 A CB -1.912 17.051 19.000 -0.062 0.000 1.098 291 A HN 0.647 nan 8.150 nan 0.000 0.402 292 A N 0.981 123.641 122.820 -0.266 0.000 2.303 292 A HA 0.799 5.115 4.320 -0.006 0.000 0.317 292 A C -2.019 175.386 177.584 -0.297 0.000 1.149 292 A CA -1.859 50.011 52.037 -0.277 0.000 0.822 292 A CB 0.429 19.200 19.000 -0.381 0.000 1.131 292 A HN 0.406 nan 8.150 nan 0.000 0.493 293 P HA 0.115 nan 4.420 nan 0.000 0.265 293 P C -0.847 176.342 177.300 -0.185 0.000 1.187 293 P CA 0.486 63.352 63.100 -0.390 0.000 0.766 293 P CB 0.242 31.679 31.700 -0.439 0.000 0.820 294 L N 3.691 124.733 121.223 -0.300 0.000 2.360 294 L HA 0.367 4.704 4.340 -0.006 0.000 0.265 294 L C -0.195 176.575 176.870 -0.167 0.000 1.066 294 L CA -0.304 54.490 54.840 -0.076 0.000 0.929 294 L CB -0.538 41.519 42.059 -0.003 0.000 1.306 294 L HN 0.267 nan 8.230 nan 0.000 0.434 295 F N 2.365 122.407 119.950 0.153 0.000 2.335 295 F HA 0.390 4.914 4.527 -0.005 0.000 0.365 295 F C 0.788 176.600 175.800 0.020 0.000 1.122 295 F CA -0.578 57.497 58.000 0.124 0.000 1.151 295 F CB 0.915 39.963 39.000 0.080 0.000 1.282 295 F HN 0.340 nan 8.300 nan 0.000 0.513 296 M N 2.323 121.996 119.600 0.121 0.000 2.248 296 M HA 0.053 4.530 4.480 -0.006 0.000 0.345 296 M C 0.400 176.525 176.300 -0.292 0.000 1.243 296 M CA 0.547 55.791 55.300 -0.094 0.000 1.090 296 M CB 0.551 33.038 32.600 -0.189 0.000 1.683 296 M HN 0.434 nan 8.290 nan 0.000 0.450 297 S N 3.784 119.317 115.700 -0.279 0.000 2.542 297 S HA 0.525 4.991 4.470 -0.006 0.000 0.245 297 S C -1.217 173.266 174.600 -0.195 0.000 1.325 297 S CA -0.795 57.166 58.200 -0.398 0.000 1.176 297 S CB -0.084 62.975 63.200 -0.234 0.000 1.045 297 S HN 0.848 nan 8.310 nan 0.000 0.481 298 N N 1.624 120.308 118.700 -0.027 0.000 3.116 298 N HA 0.307 5.044 4.740 -0.006 0.000 0.244 298 N C -2.107 173.653 175.510 0.416 0.000 1.485 298 N CA -0.775 52.335 53.050 0.100 0.000 0.884 298 N CB 0.548 39.028 38.487 -0.012 0.000 1.415 298 N HN 0.168 nan 8.380 nan 0.000 0.524 299 D N 0.567 121.121 120.400 0.257 0.000 2.428 299 D HA 0.250 4.886 4.640 -0.006 0.000 0.221 299 D C 0.602 177.004 176.300 0.169 0.000 1.123 299 D CA -0.456 53.757 54.000 0.355 0.000 0.869 299 D CB 0.479 41.487 40.800 0.347 0.000 1.032 299 D HN 0.453 nan 8.370 nan 0.000 0.506 300 L N 3.767 125.028 121.223 0.063 0.000 2.261 300 L HA -0.060 4.277 4.340 -0.006 0.000 0.216 300 L C 2.165 179.015 176.870 -0.034 0.000 1.114 300 L CA 1.325 56.116 54.840 -0.081 0.000 0.777 300 L CB -0.401 41.475 42.059 -0.306 0.000 0.910 300 L HN 0.380 nan 8.230 nan 0.000 0.440 301 R N -1.701 118.759 120.500 -0.067 0.000 2.193 301 R HA 0.016 4.353 4.340 -0.006 0.000 0.213 301 R C -0.191 175.828 176.300 -0.468 0.000 1.055 301 R CA 0.548 56.492 56.100 -0.261 0.000 0.995 301 R CB -0.028 30.087 30.300 -0.308 0.000 0.893 301 R HN 0.425 nan 8.270 nan 0.000 0.459 302 H N -0.713 118.395 119.070 0.062 0.000 2.974 302 H HA 0.395 4.947 4.556 -0.006 0.000 0.285 302 H C -1.406 173.935 175.328 0.022 0.000 1.227 302 H CA -0.348 55.728 56.048 0.047 0.000 1.569 302 H CB 1.239 31.035 29.762 0.056 0.000 1.648 302 H HN -0.015 nan 8.280 nan 0.000 0.521 303 I N 1.938 122.574 120.570 0.110 0.000 2.692 303 I HA 0.350 4.516 4.170 -0.006 0.000 0.293 303 I C -0.398 175.765 176.117 0.077 0.000 1.200 303 I CA -0.582 60.767 61.300 0.083 0.000 1.036 303 I CB 1.537 39.614 38.000 0.127 0.000 1.258 303 I HN 0.613 nan 8.210 nan 0.000 0.421 304 S N 6.090 121.818 115.700 0.047 0.000 2.584 304 S HA 0.364 4.830 4.470 -0.006 0.000 0.270 304 S C -1.994 172.625 174.600 0.032 0.000 1.346 304 S CA -0.660 57.556 58.200 0.026 0.000 1.018 304 S CB 0.877 64.077 63.200 -0.000 0.000 0.899 304 S HN 0.537 nan 8.310 nan 0.000 0.542 305 P HA -0.140 nan 4.420 nan 0.000 0.215 305 P C 1.652 178.937 177.300 -0.025 0.000 1.153 305 P CA 1.235 64.324 63.100 -0.018 0.000 0.853 305 P CB 0.033 31.707 31.700 -0.043 0.000 0.788 306 Q N -0.775 118.986 119.800 -0.064 0.000 2.079 306 Q HA -0.130 4.206 4.340 -0.006 0.000 0.200 306 Q C 2.065 178.111 176.000 0.076 0.000 0.974 306 Q CA 1.682 57.412 55.803 -0.122 0.000 0.840 306 Q CB -0.570 27.962 28.738 -0.343 0.000 0.898 306 Q HN 0.113 nan 8.270 nan 0.000 0.430 307 A N 0.775 123.670 122.820 0.124 0.000 1.969 307 A HA -0.179 4.138 4.320 -0.006 0.000 0.218 307 A C 1.936 179.650 177.584 0.217 0.000 1.169 307 A CA 1.500 53.660 52.037 0.205 0.000 0.635 307 A CB -0.402 18.680 19.000 0.136 0.000 0.810 307 A HN 0.321 nan 8.150 nan 0.000 0.445 308 K N -0.174 120.330 120.400 0.175 0.000 2.057 308 K HA -0.021 4.296 4.320 -0.006 0.000 0.206 308 K C 2.054 178.674 176.600 0.034 0.000 1.050 308 K CA 1.154 57.529 56.287 0.146 0.000 0.935 308 K CB -0.303 32.213 32.500 0.026 0.000 0.715 308 K HN 0.333 nan 8.250 nan 0.000 0.439 309 A N 1.429 124.275 122.820 0.043 0.000 1.969 309 A HA -0.091 4.225 4.320 -0.006 0.000 0.218 309 A C 2.069 179.725 177.584 0.120 0.000 1.169 309 A CA 0.876 52.939 52.037 0.043 0.000 0.635 309 A CB -0.497 18.520 19.000 0.029 0.000 0.810 309 A HN 0.396 nan 8.150 nan 0.000 0.445 310 L N -0.588 120.758 121.223 0.205 0.000 1.976 310 L HA -0.149 4.188 4.340 -0.006 0.000 0.209 310 L C 2.488 179.463 176.870 0.175 0.000 1.071 310 L CA 1.634 56.601 54.840 0.212 0.000 0.746 310 L CB -0.385 41.820 42.059 0.245 0.000 0.890 310 L HN 0.407 nan 8.230 nan 0.000 0.432 311 L N -0.767 120.591 121.223 0.226 0.000 2.187 311 L HA -0.244 4.092 4.340 -0.006 0.000 0.213 311 L C 2.019 179.133 176.870 0.406 0.000 1.100 311 L CA 1.191 56.227 54.840 0.326 0.000 0.765 311 L CB -0.224 42.089 42.059 0.423 0.000 0.904 311 L HN 0.435 nan 8.230 nan 0.000 0.437 312 Q N -1.252 118.684 119.800 0.227 0.000 2.198 312 Q HA 0.031 4.367 4.340 -0.006 0.000 0.209 312 Q C -0.096 175.955 176.000 0.086 0.000 0.848 312 Q CA -0.297 55.592 55.803 0.144 0.000 0.974 312 Q CB 0.407 29.078 28.738 -0.111 0.000 1.115 312 Q HN 0.221 nan 8.270 nan 0.000 0.494 313 D N 2.334 122.794 120.400 0.100 0.000 2.368 313 D HA -0.085 4.551 4.640 -0.006 0.000 0.268 313 D C 1.012 177.341 176.300 0.048 0.000 1.298 313 D CA 0.472 54.513 54.000 0.068 0.000 0.938 313 D CB 0.757 41.604 40.800 0.077 0.000 1.101 313 D HN 0.181 nan 8.370 nan 0.000 0.509 314 K N 3.711 124.128 120.400 0.028 0.000 2.063 314 K HA -0.200 4.116 4.320 -0.006 0.000 0.208 314 K C 0.715 177.319 176.600 0.008 0.000 1.048 314 K CA 1.258 57.553 56.287 0.012 0.000 0.928 314 K CB 0.183 32.685 32.500 0.004 0.000 0.713 314 K HN 0.267 nan 8.250 nan 0.000 0.442 315 D N 0.381 120.791 120.400 0.016 0.000 2.149 315 D HA -0.083 4.554 4.640 -0.006 0.000 0.201 315 D C 2.031 178.338 176.300 0.013 0.000 0.972 315 D CA 0.918 54.927 54.000 0.015 0.000 0.835 315 D CB 0.068 40.883 40.800 0.025 0.000 0.966 315 D HN 0.091 nan 8.370 nan 0.000 0.476 316 V N 0.943 120.868 119.914 0.019 0.000 2.379 316 V HA -0.142 3.974 4.120 -0.006 0.000 0.245 316 V C 2.473 178.567 176.094 -0.000 0.000 1.044 316 V CA 0.824 63.133 62.300 0.015 0.000 1.036 316 V CB -0.215 31.624 31.823 0.026 0.000 0.664 316 V HN 0.129 nan 8.190 nan 0.000 0.453 317 I N 0.697 121.265 120.570 -0.002 0.000 2.286 317 I HA -0.250 3.916 4.170 -0.006 0.000 0.248 317 I C 2.623 178.705 176.117 -0.058 0.000 1.115 317 I CA 1.479 62.754 61.300 -0.043 0.000 1.392 317 I CB -0.480 37.485 38.000 -0.058 0.000 1.065 317 I HN 0.275 nan 8.210 nan 0.000 0.418 318 A N 0.806 123.604 122.820 -0.036 0.000 1.933 318 A HA -0.190 4.126 4.320 -0.006 0.000 0.218 318 A C 2.259 179.820 177.584 -0.039 0.000 1.175 318 A CA 1.527 53.543 52.037 -0.036 0.000 0.628 318 A CB -0.806 18.183 19.000 -0.018 0.000 0.814 318 A HN 0.379 nan 8.150 nan 0.000 0.444 319 I N 0.087 120.639 120.570 -0.029 0.000 2.099 319 I HA -0.332 3.834 4.170 -0.006 0.000 0.239 319 I C 2.548 178.628 176.117 -0.062 0.000 1.066 319 I CA 1.752 63.032 61.300 -0.033 0.000 1.324 319 I CB -0.537 37.456 38.000 -0.012 0.000 1.037 319 I HN 0.508 nan 8.210 nan 0.000 0.401 320 N N 0.654 119.309 118.700 -0.075 0.000 2.132 320 N HA -0.244 4.493 4.740 -0.006 0.000 0.191 320 N C 1.536 176.931 175.510 -0.191 0.000 1.015 320 N CA 1.447 54.418 53.050 -0.131 0.000 0.864 320 N CB 0.066 38.475 38.487 -0.130 0.000 1.006 320 N HN 0.428 nan 8.380 nan 0.000 0.430 321 Q N 0.792 120.503 119.800 -0.149 0.000 2.280 321 Q HA 0.032 4.369 4.340 -0.006 0.000 0.201 321 Q C -0.601 175.344 176.000 -0.091 0.000 0.890 321 Q CA -0.128 55.586 55.803 -0.150 0.000 0.947 321 Q CB -0.348 28.316 28.738 -0.124 0.000 1.081 321 Q HN 0.372 nan 8.270 nan 0.000 0.502 322 D N 2.627 122.983 120.400 -0.072 0.000 2.581 322 D HA -0.078 4.558 4.640 -0.006 0.000 0.238 322 D C -1.152 175.148 176.300 -0.000 0.000 1.145 322 D CA -0.682 53.297 54.000 -0.035 0.000 0.866 322 D CB 1.026 41.803 40.800 -0.038 0.000 1.151 322 D HN 0.005 nan 8.370 nan 0.000 0.500 323 P HA -0.144 nan 4.420 nan 0.000 0.225 323 P C 1.676 179.019 177.300 0.072 0.000 1.148 323 P CA 0.561 63.690 63.100 0.049 0.000 0.779 323 P CB 0.234 31.954 31.700 0.033 0.000 0.780 324 L N -0.487 120.763 121.223 0.045 0.000 2.141 324 L HA -0.026 4.310 4.340 -0.006 0.000 0.209 324 L C 1.533 178.465 176.870 0.104 0.000 1.094 324 L CA 1.599 56.465 54.840 0.044 0.000 0.763 324 L CB -1.250 40.805 42.059 -0.008 0.000 0.908 324 L HN 0.163 nan 8.230 nan 0.000 0.437 325 G N 0.899 109.793 108.800 0.156 0.000 2.221 325 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.265 325 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.265 325 G C 0.026 175.102 174.900 0.292 0.000 1.041 325 G CA 0.174 45.488 45.100 0.355 0.000 0.807 325 G HN 0.416 nan 8.290 nan 0.000 0.502 326 K N 0.251 120.737 120.400 0.143 0.000 2.248 326 K HA 0.336 4.653 4.320 -0.006 0.000 0.281 326 K C 0.478 177.160 176.600 0.136 0.000 1.054 326 K CA -0.617 55.742 56.287 0.120 0.000 0.903 326 K CB 1.524 34.055 32.500 0.051 0.000 1.077 326 K HN 0.462 nan 8.250 nan 0.000 0.474 327 Q N 1.666 121.576 119.800 0.184 0.000 2.330 327 Q HA 0.091 4.428 4.340 -0.006 0.000 0.279 327 Q C 0.208 176.313 176.000 0.175 0.000 1.024 327 Q CA 0.002 55.911 55.803 0.176 0.000 0.900 327 Q CB 0.703 29.556 28.738 0.193 0.000 1.221 327 Q HN 0.763 nan 8.270 nan 0.000 0.396 328 G N 2.153 111.021 108.800 0.113 0.000 2.611 328 G HA2 0.366 4.323 3.960 -0.006 0.000 0.273 328 G HA3 0.366 4.323 3.960 -0.006 0.000 0.273 328 G C -1.196 173.789 174.900 0.141 0.000 1.305 328 G CA -0.009 45.097 45.100 0.011 0.000 1.010 328 G HN 0.748 nan 8.290 nan 0.000 0.509 329 Y N -3.703 116.711 120.300 0.190 0.000 2.705 329 Y HA 0.570 5.116 4.550 -0.006 0.000 0.332 329 Y C -0.412 175.325 175.900 -0.270 0.000 1.221 329 Y CA -1.466 56.633 58.100 -0.002 0.000 1.059 329 Y CB 1.027 39.458 38.460 -0.048 0.000 1.298 329 Y HN 0.533 nan 8.280 nan 0.000 0.459 330 Q N 1.466 120.924 119.800 -0.569 0.000 2.295 330 Q HA 0.264 4.601 4.340 -0.006 0.000 0.259 330 Q C -0.173 175.686 176.000 -0.236 0.000 0.976 330 Q CA -0.356 54.881 55.803 -0.942 0.000 0.923 330 Q CB 1.440 29.310 28.738 -1.446 0.000 1.185 330 Q HN 0.910 nan 8.270 nan 0.000 0.410 331 L N 4.417 125.561 121.223 -0.132 0.000 2.127 331 L HA 0.185 4.522 4.340 -0.006 0.000 0.203 331 L C 0.101 176.939 176.870 -0.054 0.000 1.080 331 L CA 1.519 56.370 54.840 0.019 0.000 0.768 331 L CB 0.202 42.295 42.059 0.057 0.000 0.924 331 L HN 0.610 nan 8.230 nan 0.000 0.444 332 R N -0.796 119.648 120.500 -0.094 0.000 2.629 332 R HA 0.469 4.806 4.340 -0.006 0.000 0.266 332 R C -1.680 174.590 176.300 -0.050 0.000 1.051 332 R CA -0.474 55.602 56.100 -0.040 0.000 0.895 332 R CB 1.062 31.374 30.300 0.020 0.000 1.246 332 R HN 0.204 nan 8.270 nan 0.000 0.459 333 Q N 2.082 121.877 119.800 -0.009 0.000 2.313 333 Q HA 0.656 4.993 4.340 -0.006 0.000 0.260 333 Q C -1.681 174.350 176.000 0.051 0.000 0.972 333 Q CA -0.563 55.251 55.803 0.018 0.000 0.886 333 Q CB 2.216 30.948 28.738 -0.010 0.000 1.373 333 Q HN 0.846 nan 8.270 nan 0.000 0.416 334 G N 2.206 111.060 108.800 0.089 0.000 2.429 334 G HA2 0.331 4.287 3.960 -0.006 0.000 0.300 334 G HA3 0.331 4.287 3.960 -0.006 0.000 0.300 334 G C -0.903 174.089 174.900 0.154 0.000 1.598 334 G CA 0.021 45.185 45.100 0.107 0.000 0.863 334 G HN 0.887 nan 8.290 nan 0.000 0.614 335 D N 0.612 121.070 120.400 0.097 0.000 2.701 335 D HA -0.216 4.421 4.640 -0.006 0.000 0.235 335 D C 0.949 177.178 176.300 -0.118 0.000 1.155 335 D CA 1.697 55.735 54.000 0.063 0.000 0.649 335 D CB -0.872 40.040 40.800 0.187 0.000 1.050 335 D HN 0.861 nan 8.370 nan 0.000 0.425 336 N N -1.436 117.194 118.700 -0.118 0.000 2.741 336 N HA -0.239 4.498 4.740 -0.006 0.000 0.251 336 N C -0.771 174.532 175.510 -0.346 0.000 1.112 336 N CA 1.488 54.411 53.050 -0.212 0.000 0.750 336 N CB -1.404 36.925 38.487 -0.263 0.000 1.119 336 N HN 0.517 nan 8.380 nan 0.000 0.561 337 F N 0.500 120.442 119.950 -0.014 0.000 2.538 337 F HA 0.472 4.995 4.527 -0.006 0.000 0.325 337 F C 0.779 176.521 175.800 -0.097 0.000 1.066 337 F CA -0.781 57.154 58.000 -0.108 0.000 0.946 337 F CB 1.678 40.486 39.000 -0.319 0.000 1.199 337 F HN -0.225 nan 8.300 nan 0.000 0.473 338 E N 0.930 121.215 120.200 0.143 0.000 2.256 338 E HA 0.662 5.008 4.350 -0.006 0.000 0.267 338 E C -1.530 175.128 176.600 0.096 0.000 0.892 338 E CA -0.997 55.490 56.400 0.145 0.000 0.775 338 E CB 2.995 32.923 29.700 0.380 0.000 1.207 338 E HN 0.230 nan 8.360 nan 0.000 0.420 339 V N 2.071 122.021 119.914 0.060 0.000 2.487 339 V HA 0.418 4.535 4.120 -0.006 0.000 0.298 339 V C -1.187 174.987 176.094 0.133 0.000 1.028 339 V CA -0.888 61.464 62.300 0.087 0.000 0.860 339 V CB 0.685 32.511 31.823 0.005 0.000 0.991 339 V HN 0.612 nan 8.190 nan 0.000 0.427 340 W N 2.392 123.666 121.300 -0.044 0.000 2.706 340 W HA 0.781 5.438 4.660 -0.006 0.000 0.346 340 W C 0.040 176.491 176.519 -0.112 0.000 1.071 340 W CA -0.640 56.666 57.345 -0.065 0.000 1.206 340 W CB 1.521 30.953 29.460 -0.047 0.000 1.413 340 W HN 0.694 nan 8.180 nan 0.000 0.542 341 E N 1.030 121.204 120.200 -0.044 0.000 2.390 341 E HA 0.704 5.051 4.350 -0.006 0.000 0.277 341 E C -1.432 175.063 176.600 -0.174 0.000 0.939 341 E CA -1.393 54.969 56.400 -0.063 0.000 0.769 341 E CB 2.823 32.505 29.700 -0.030 0.000 1.251 341 E HN 0.461 nan 8.360 nan 0.000 0.450 342 R N 1.966 122.503 120.500 0.061 0.000 2.575 342 R HA 0.449 4.786 4.340 -0.006 0.000 0.293 342 R C -2.715 173.549 176.300 -0.061 0.000 0.983 342 R CA -2.139 53.960 56.100 -0.003 0.000 0.887 342 R CB 1.993 32.288 30.300 -0.008 0.000 1.184 342 R HN 0.413 nan 8.270 nan 0.000 0.445 343 P HA 0.223 nan 4.420 nan 0.000 0.279 343 P C -0.988 176.011 177.300 -0.502 0.000 1.239 343 P CA -0.165 62.322 63.100 -1.022 0.000 0.789 343 P CB 1.087 32.205 31.700 -0.970 0.000 0.933 344 L N 0.598 121.521 121.223 -0.501 0.000 2.327 344 L HA 0.412 4.748 4.340 -0.006 0.000 0.258 344 L C 0.556 177.314 176.870 -0.187 0.000 1.024 344 L CA -1.119 53.582 54.840 -0.232 0.000 0.825 344 L CB 1.559 43.537 42.059 -0.135 0.000 1.386 344 L HN 0.200 nan 8.230 nan 0.000 0.417 345 S N 0.556 116.197 115.700 -0.098 0.000 2.554 345 S HA 0.202 4.668 4.470 -0.006 0.000 0.290 345 S C 0.956 175.526 174.600 -0.050 0.000 1.309 345 S CA 0.785 58.949 58.200 -0.060 0.000 1.047 345 S CB 0.385 63.568 63.200 -0.028 0.000 0.828 345 S HN 1.089 nan 8.310 nan 0.000 0.509 346 G N 1.588 110.370 108.800 -0.030 0.000 2.249 346 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.273 346 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.273 346 G C 0.421 175.327 174.900 0.011 0.000 1.036 346 G CA 0.072 45.170 45.100 -0.003 0.000 0.824 346 G HN 1.136 nan 8.290 nan 0.000 0.504 347 L N -4.146 117.070 121.223 -0.012 0.000 4.759 347 L HA -0.214 4.123 4.340 -0.006 0.000 0.419 347 L C 1.377 178.308 176.870 0.102 0.000 1.093 347 L CA 0.806 55.675 54.840 0.048 0.000 1.037 347 L CB -2.006 40.112 42.059 0.099 0.000 2.095 347 L HN 1.509 nan 8.230 nan 0.000 0.739 348 A N -1.089 121.740 122.820 0.015 0.000 2.279 348 A HA 0.673 4.990 4.320 -0.006 0.000 0.303 348 A C -0.707 176.850 177.584 -0.046 0.000 1.108 348 A CA -0.030 52.056 52.037 0.082 0.000 0.830 348 A CB 0.511 19.542 19.000 0.052 0.000 1.106 348 A HN 0.264 nan 8.150 nan 0.000 0.493 349 W N -1.031 120.292 121.300 0.038 0.000 2.962 349 W HA 0.622 5.278 4.660 -0.006 0.000 0.341 349 W C -0.060 176.465 176.519 0.010 0.000 1.155 349 W CA -0.005 57.354 57.345 0.023 0.000 1.165 349 W CB 2.182 31.658 29.460 0.026 0.000 1.435 349 W HN 0.889 nan 8.180 nan 0.000 0.546 350 A N 1.360 124.323 122.820 0.237 0.000 2.350 350 A HA 0.893 5.209 4.320 -0.006 0.000 0.324 350 A C -1.602 176.067 177.584 0.142 0.000 1.118 350 A CA -0.708 51.412 52.037 0.138 0.000 0.783 350 A CB 1.167 20.210 19.000 0.072 0.000 1.236 350 A HN 0.441 nan 8.150 nan 0.000 0.457 351 V N 1.068 121.036 119.914 0.090 0.000 2.577 351 V HA 0.737 4.853 4.120 -0.006 0.000 0.303 351 V C 0.118 176.244 176.094 0.054 0.000 1.042 351 V CA -0.300 62.041 62.300 0.068 0.000 0.872 351 V CB 1.548 33.389 31.823 0.029 0.000 0.998 351 V HN 1.315 nan 8.190 nan 0.000 0.423 352 A N 6.177 129.045 122.820 0.081 0.000 2.343 352 A HA 0.936 5.253 4.320 -0.006 0.000 0.316 352 A C -0.672 176.960 177.584 0.080 0.000 1.104 352 A CA -0.579 51.490 52.037 0.054 0.000 0.768 352 A CB 1.273 20.275 19.000 0.003 0.000 1.213 352 A HN 0.805 nan 8.150 nan 0.000 0.456 353 M N 3.730 123.349 119.600 0.032 0.000 2.085 353 M HA 0.422 4.899 4.480 -0.006 0.000 0.309 353 M C -1.160 175.161 176.300 0.034 0.000 0.947 353 M CA 0.084 55.384 55.300 -0.000 0.000 0.918 353 M CB 1.287 33.864 32.600 -0.039 0.000 1.504 353 M HN 0.548 nan 8.290 nan 0.000 0.420 354 I N 2.530 123.151 120.570 0.085 0.000 2.377 354 I HA 0.319 4.485 4.170 -0.006 0.000 0.293 354 I C 0.081 176.314 176.117 0.193 0.000 0.987 354 I CA -0.816 60.556 61.300 0.119 0.000 1.185 354 I CB 1.405 39.490 38.000 0.141 0.000 1.341 354 I HN 0.574 nan 8.210 nan 0.000 0.455 355 N N 5.826 124.631 118.700 0.175 0.000 2.420 355 N HA 0.184 4.921 4.740 -0.006 0.000 0.249 355 N C 0.420 175.966 175.510 0.060 0.000 1.033 355 N CA -0.156 52.971 53.050 0.129 0.000 0.944 355 N CB 0.851 39.414 38.487 0.127 0.000 1.113 355 N HN 0.438 nan 8.380 nan 0.000 0.502 356 R N 1.824 122.329 120.500 0.009 0.000 2.362 356 R HA 0.065 4.401 4.340 -0.006 0.000 0.227 356 R C 0.037 176.361 176.300 0.040 0.000 0.905 356 R CA -0.075 56.085 56.100 0.101 0.000 1.067 356 R CB 0.206 30.570 30.300 0.105 0.000 1.078 356 R HN 0.633 nan 8.270 nan 0.000 0.516 357 Q N 1.698 121.453 119.800 -0.076 0.000 2.293 357 Q HA 0.016 4.352 4.340 -0.006 0.000 0.263 357 Q C -0.404 175.587 176.000 -0.015 0.000 1.002 357 Q CA 0.283 56.044 55.803 -0.071 0.000 0.910 357 Q CB 0.664 29.309 28.738 -0.155 0.000 1.185 357 Q HN 0.143 nan 8.270 nan 0.000 0.401 358 E N 5.098 125.311 120.200 0.022 0.000 2.338 358 E HA 0.229 4.576 4.350 -0.006 0.000 0.231 358 E C -0.501 176.106 176.600 0.012 0.000 1.231 358 E CA -0.006 56.414 56.400 0.033 0.000 1.490 358 E CB 0.148 29.904 29.700 0.094 0.000 1.360 358 E HN 0.509 nan 8.360 nan 0.000 0.435 359 I N -1.115 119.454 120.570 -0.001 0.000 2.882 359 I HA 0.450 4.617 4.170 -0.006 0.000 0.298 359 I C -0.331 175.786 176.117 -0.000 0.000 1.462 359 I CA -0.077 61.224 61.300 0.001 0.000 1.000 359 I CB 1.726 39.728 38.000 0.004 0.000 1.340 359 I HN 0.311 nan 8.210 nan 0.000 0.462 360 G N 3.011 111.815 108.800 0.007 0.000 2.660 360 G HA2 0.203 4.160 3.960 -0.006 0.000 0.215 360 G HA3 0.203 4.160 3.960 -0.006 0.000 0.215 360 G C -0.282 174.632 174.900 0.023 0.000 1.345 360 G CA -0.205 44.905 45.100 0.017 0.000 0.877 360 G HN 1.295 nan 8.290 nan 0.000 0.549 361 G N -0.755 108.070 108.800 0.041 0.000 3.107 361 G HA2 0.833 4.789 3.960 -0.006 0.000 0.232 361 G HA3 0.833 4.789 3.960 -0.006 0.000 0.232 361 G C -2.812 172.138 174.900 0.083 0.000 1.339 361 G CA -0.459 44.673 45.100 0.054 0.000 1.033 361 G HN 0.745 nan 8.290 nan 0.000 0.567 362 P HA 0.222 nan 4.420 nan 0.000 0.265 362 P C -0.452 176.980 177.300 0.219 0.000 1.193 362 P CA 0.271 63.472 63.100 0.167 0.000 0.765 362 P CB 0.601 32.415 31.700 0.190 0.000 0.823 363 R N 1.635 122.264 120.500 0.214 0.000 2.637 363 R HA 0.450 4.787 4.340 -0.006 0.000 0.291 363 R C -0.135 176.235 176.300 0.116 0.000 0.963 363 R CA -0.716 55.517 56.100 0.222 0.000 0.901 363 R CB 1.321 31.785 30.300 0.272 0.000 1.160 363 R HN 0.383 nan 8.270 nan 0.000 0.457 364 S N 2.601 118.231 115.700 -0.117 0.000 2.481 364 S HA 0.098 4.565 4.470 -0.006 0.000 0.276 364 S C -1.185 173.257 174.600 -0.265 0.000 1.247 364 S CA -0.190 57.769 58.200 -0.403 0.000 1.053 364 S CB 0.222 63.146 63.200 -0.460 0.000 0.925 364 S HN 0.451 nan 8.310 nan 0.000 0.491 365 Y N 4.261 124.236 120.300 -0.541 0.000 2.341 365 Y HA 0.530 5.077 4.550 -0.006 0.000 0.338 365 Y C 0.070 175.745 175.900 -0.375 0.000 0.965 365 Y CA -0.509 57.154 58.100 -0.728 0.000 1.108 365 Y CB 1.697 39.493 38.460 -1.106 0.000 1.180 365 Y HN 0.718 nan 8.280 nan 0.000 0.458 366 T N 5.888 119.793 114.554 -1.083 0.000 2.876 366 T HA 0.720 5.066 4.350 -0.006 0.000 0.289 366 T C -1.385 172.810 174.700 -0.842 0.000 1.014 366 T CA -0.660 61.013 62.100 -0.712 0.000 0.986 366 T CB 1.295 69.948 68.868 -0.359 0.000 1.021 366 T HN 0.748 nan 8.240 nan 0.000 0.458 367 I N 2.318 122.611 120.570 -0.461 0.000 2.722 367 I HA 0.714 4.880 4.170 -0.006 0.000 0.295 367 I C -0.169 175.844 176.117 -0.174 0.000 1.161 367 I CA -1.128 60.003 61.300 -0.282 0.000 1.032 367 I CB 1.904 39.842 38.000 -0.104 0.000 1.244 367 I HN 1.058 nan 8.210 nan 0.000 0.421 368 A N 5.489 128.217 122.820 -0.153 0.000 2.524 368 A HA 0.256 4.573 4.320 -0.006 0.000 0.250 368 A C 1.239 178.740 177.584 -0.138 0.000 1.078 368 A CA 0.328 52.277 52.037 -0.146 0.000 0.761 368 A CB 0.337 19.229 19.000 -0.180 0.000 1.012 368 A HN 1.229 nan 8.150 nan 0.000 0.500 369 V N 1.337 121.183 119.914 -0.113 0.000 2.594 369 V HA -0.162 3.955 4.120 -0.006 0.000 0.253 369 V C 2.221 178.250 176.094 -0.108 0.000 1.069 369 V CA 2.281 64.522 62.300 -0.099 0.000 1.082 369 V CB -1.539 30.264 31.823 -0.033 0.000 0.680 369 V HN 1.152 nan 8.190 nan 0.000 0.469 370 A N 0.412 123.095 122.820 -0.229 0.000 2.084 370 A HA -0.179 4.138 4.320 -0.006 0.000 0.221 370 A C 2.371 179.865 177.584 -0.150 0.000 1.161 370 A CA 2.390 54.227 52.037 -0.333 0.000 0.653 370 A CB -0.866 17.661 19.000 -0.788 0.000 0.802 370 A HN 0.650 nan 8.150 nan 0.000 0.457 371 S N -1.119 114.494 115.700 -0.146 0.000 2.501 371 S HA 0.222 4.689 4.470 -0.006 0.000 0.220 371 S C 0.343 174.872 174.600 -0.118 0.000 0.997 371 S CA -0.121 58.015 58.200 -0.107 0.000 0.919 371 S CB -0.184 62.961 63.200 -0.092 0.000 0.778 371 S HN 0.310 nan 8.310 nan 0.000 0.523 372 L N 0.993 122.123 121.223 -0.155 0.000 2.418 372 L HA 0.478 4.814 4.340 -0.006 0.000 0.265 372 L C 1.456 178.050 176.870 -0.461 0.000 1.143 372 L CA 0.489 55.179 54.840 -0.250 0.000 0.809 372 L CB -0.579 41.351 42.059 -0.214 0.000 1.124 372 L HN 0.300 nan 8.230 nan 0.000 0.456 373 G N 1.507 109.760 108.800 -0.911 0.000 2.283 373 G HA2 -0.373 3.584 3.960 -0.006 0.000 0.280 373 G HA3 -0.373 3.584 3.960 -0.006 0.000 0.280 373 G C 0.881 175.151 174.900 -1.051 0.000 1.029 373 G CA 0.901 44.742 45.100 -2.097 0.000 0.840 373 G HN 0.726 nan 8.290 nan 0.000 0.505 374 K N -3.171 116.928 120.400 -0.501 0.000 3.446 374 K HA -0.112 4.205 4.320 -0.006 0.000 0.312 374 K C 2.023 178.605 176.600 -0.028 0.000 1.329 374 K CA 2.497 58.712 56.287 -0.120 0.000 0.935 374 K CB -1.481 31.064 32.500 0.074 0.000 1.281 374 K HN 2.311 nan 8.250 nan 0.000 0.457 375 G N -1.963 106.810 108.800 -0.045 0.000 2.195 375 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.246 375 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.246 375 G C 0.583 175.606 174.900 0.205 0.000 0.984 375 G CA 0.355 45.550 45.100 0.158 0.000 0.633 375 G HN 0.521 nan 8.290 nan 0.000 0.525 376 V N 0.620 120.574 119.914 0.067 0.000 3.621 376 V HA 0.664 4.781 4.120 -0.006 0.000 0.263 376 V C 1.749 177.910 176.094 0.112 0.000 1.272 376 V CA 1.489 63.845 62.300 0.092 0.000 1.080 376 V CB 0.242 32.145 31.823 0.132 0.000 0.816 376 V HN 1.220 nan 8.190 nan 0.000 0.451 377 A N -1.310 121.510 122.820 0.001 0.000 2.450 377 A HA 0.357 4.674 4.320 -0.006 0.000 0.255 377 A C 1.203 178.847 177.584 0.100 0.000 1.096 377 A CA 0.630 52.702 52.037 0.060 0.000 0.778 377 A CB -0.550 18.292 19.000 -0.263 0.000 1.031 377 A HN 0.955 nan 8.150 nan 0.000 0.494 378 c N 0.263 118.962 118.600 0.165 0.000 5.102 378 c HA -0.145 4.422 4.570 -0.006 0.000 0.236 378 c C 0.671 174.933 174.090 0.287 0.000 1.316 378 c CA 0.751 57.210 56.329 0.216 0.000 1.394 378 c CB -2.513 40.112 42.510 0.191 0.000 1.902 378 c HN 0.999 nan 8.230 nan 0.000 0.644 379 N N 1.514 120.304 118.700 0.150 0.000 2.439 379 N HA 0.332 5.068 4.740 -0.006 0.000 0.249 379 N C -0.954 174.504 175.510 -0.086 0.000 1.003 379 N CA -1.302 51.665 53.050 -0.139 0.000 0.942 379 N CB 1.481 39.629 38.487 -0.566 0.000 1.115 379 N HN 0.296 nan 8.380 nan 0.000 0.505 380 P HA 0.140 nan 4.420 nan 0.000 0.227 380 P C -0.512 176.871 177.300 0.138 0.000 1.161 380 P CA 0.514 63.608 63.100 -0.010 0.000 0.788 380 P CB 0.522 32.216 31.700 -0.011 0.000 0.822 381 A N -0.908 122.010 122.820 0.163 0.000 2.599 381 A HA 0.677 4.993 4.320 -0.006 0.000 0.290 381 A C -1.156 176.592 177.584 0.274 0.000 1.101 381 A CA -0.225 51.956 52.037 0.241 0.000 0.674 381 A CB 1.046 20.181 19.000 0.226 0.000 1.277 381 A HN 0.286 nan 8.150 nan 0.000 0.419 382 c N -1.964 116.840 118.600 0.340 0.000 3.173 382 c HA 0.835 5.402 4.570 -0.006 0.000 0.310 382 c C -0.948 173.364 174.090 0.370 0.000 1.306 382 c CA -0.990 55.536 56.329 0.327 0.000 1.426 382 c CB 0.481 43.121 42.510 0.216 0.000 1.800 382 c HN 1.096 nan 8.230 nan 0.000 0.470 383 F N 2.305 122.327 119.950 0.120 0.000 2.405 383 F HA 0.745 5.268 4.527 -0.006 0.000 0.355 383 F C 0.004 175.789 175.800 -0.026 0.000 1.121 383 F CA -0.812 57.122 58.000 -0.111 0.000 1.112 383 F CB 0.628 39.416 39.000 -0.354 0.000 1.126 383 F HN 0.545 nan 8.300 nan 0.000 0.481 384 I N 5.128 125.527 120.570 -0.285 0.000 2.336 384 I HA 0.258 4.425 4.170 -0.006 0.000 0.292 384 I C -0.097 175.919 176.117 -0.168 0.000 0.991 384 I CA -0.529 60.662 61.300 -0.182 0.000 1.227 384 I CB 1.632 39.437 38.000 -0.326 0.000 1.366 384 I HN 0.526 nan 8.210 nan 0.000 0.466 385 T N 4.842 119.412 114.554 0.028 0.000 2.809 385 T HA 0.233 4.579 4.350 -0.006 0.000 0.284 385 T C -0.467 174.255 174.700 0.036 0.000 0.992 385 T CA -0.654 61.488 62.100 0.069 0.000 0.957 385 T CB 1.478 70.464 68.868 0.198 0.000 0.942 385 T HN 0.660 nan 8.240 nan 0.000 0.439 386 Q N 3.253 123.065 119.800 0.019 0.000 2.337 386 Q HA 0.196 4.533 4.340 -0.006 0.000 0.270 386 Q C -0.289 175.736 176.000 0.041 0.000 1.002 386 Q CA -0.438 55.380 55.803 0.024 0.000 0.888 386 Q CB 0.675 29.427 28.738 0.023 0.000 1.222 386 Q HN 0.685 nan 8.270 nan 0.000 0.400 387 L N 3.731 124.976 121.223 0.037 0.000 2.624 387 L HA 0.314 4.651 4.340 -0.006 0.000 0.222 387 L C -0.500 176.397 176.870 0.044 0.000 1.046 387 L CA 0.525 55.390 54.840 0.042 0.000 0.872 387 L CB 0.372 42.452 42.059 0.036 0.000 1.190 387 L HN 0.496 nan 8.230 nan 0.000 0.487 388 L N 0.018 121.260 121.223 0.031 0.000 2.431 388 L HA 0.481 4.818 4.340 -0.006 0.000 0.266 388 L C -1.805 175.076 176.870 0.018 0.000 0.978 388 L CA -1.359 53.493 54.840 0.020 0.000 0.822 388 L CB 2.028 44.072 42.059 -0.025 0.000 1.310 388 L HN -0.218 nan 8.230 nan 0.000 0.409 389 P HA -0.002 nan 4.420 nan 0.000 0.229 389 P C -0.015 177.392 177.300 0.179 0.000 1.160 389 P CA 0.751 63.906 63.100 0.092 0.000 0.777 389 P CB 0.473 32.252 31.700 0.133 0.000 0.814 390 V N -4.273 115.713 119.914 0.121 0.000 2.925 390 V HA 0.515 4.631 4.120 -0.006 0.000 0.311 390 V C -0.447 175.693 176.094 0.076 0.000 1.104 390 V CA -1.587 60.778 62.300 0.108 0.000 0.954 390 V CB 2.574 34.453 31.823 0.092 0.000 1.022 390 V HN -0.313 nan 8.190 nan 0.000 0.427 391 K N 3.082 123.523 120.400 0.068 0.000 2.383 391 K HA 0.458 4.775 4.320 -0.006 0.000 0.286 391 K C -0.457 176.176 176.600 0.055 0.000 1.051 391 K CA -0.158 56.164 56.287 0.058 0.000 0.974 391 K CB 0.572 33.104 32.500 0.053 0.000 0.968 391 K HN 0.896 nan 8.250 nan 0.000 0.475 392 R N 3.841 124.376 120.500 0.057 0.000 2.572 392 R HA 0.116 4.453 4.340 -0.006 0.000 0.273 392 R C -1.069 175.269 176.300 0.064 0.000 1.168 392 R CA -0.605 55.529 56.100 0.057 0.000 1.021 392 R CB 1.015 31.343 30.300 0.046 0.000 1.249 392 R HN 0.482 nan 8.270 nan 0.000 0.423 393 K N 4.492 124.950 120.400 0.097 0.000 2.412 393 K HA 0.102 4.419 4.320 -0.006 0.000 0.281 393 K C 0.621 177.226 176.600 0.008 0.000 1.027 393 K CA 0.098 56.474 56.287 0.150 0.000 0.989 393 K CB 0.948 33.628 32.500 0.300 0.000 0.935 393 K HN 0.548 nan 8.250 nan 0.000 0.475 394 L N 1.457 122.583 121.223 -0.161 0.000 2.575 394 L HA 0.153 4.489 4.340 -0.006 0.000 0.228 394 L C 1.047 177.780 176.870 -0.227 0.000 1.075 394 L CA 0.214 54.984 54.840 -0.117 0.000 0.867 394 L CB 0.237 42.290 42.059 -0.010 0.000 1.097 394 L HN 1.058 nan 8.230 nan 0.000 0.485 395 G N -0.214 108.137 108.800 -0.747 0.000 2.396 395 G HA2 -0.146 3.811 3.960 -0.006 0.000 0.254 395 G HA3 -0.146 3.811 3.960 -0.006 0.000 0.254 395 G C -1.028 173.314 174.900 -0.931 0.000 1.248 395 G CA -0.920 43.697 45.100 -0.805 0.000 1.033 395 G HN -0.141 nan 8.290 nan 0.000 0.502 396 F N 0.054 119.874 119.950 -0.217 0.000 2.379 396 F HA 0.731 5.255 4.527 -0.006 0.000 0.332 396 F C 0.042 175.775 175.800 -0.112 0.000 1.096 396 F CA -0.097 57.903 58.000 0.001 0.000 1.105 396 F CB 1.513 40.578 39.000 0.107 0.000 1.189 396 F HN 0.382 nan 8.300 nan 0.000 0.515 397 Y N 1.642 122.050 120.300 0.180 0.000 2.329 397 Y HA 0.292 4.838 4.550 -0.006 0.000 0.328 397 Y C 0.091 176.078 175.900 0.146 0.000 0.992 397 Y CA -1.176 56.986 58.100 0.104 0.000 1.151 397 Y CB 0.986 39.467 38.460 0.036 0.000 1.150 397 Y HN 0.475 nan 8.280 nan 0.000 0.450 398 E N 0.864 121.189 120.200 0.208 0.000 2.391 398 E HA -0.113 4.233 4.350 -0.006 0.000 0.255 398 E C 0.561 177.321 176.600 0.267 0.000 1.187 398 E CA -0.179 56.346 56.400 0.207 0.000 0.941 398 E CB 0.571 30.350 29.700 0.133 0.000 1.010 398 E HN 0.877 nan 8.360 nan 0.000 0.458 399 W N 1.792 123.132 121.300 0.067 0.000 2.364 399 W HA -0.152 4.504 4.660 -0.006 0.000 0.281 399 W C 1.724 178.264 176.519 0.035 0.000 1.219 399 W CA 2.157 59.530 57.345 0.046 0.000 1.220 399 W CB -0.286 29.192 29.460 0.030 0.000 1.127 399 W HN 0.500 nan 8.180 nan 0.000 0.556 400 T N -2.096 112.501 114.554 0.072 0.000 3.148 400 T HA 0.150 4.497 4.350 -0.006 0.000 0.253 400 T C 0.847 175.512 174.700 -0.060 0.000 1.134 400 T CA 0.185 62.240 62.100 -0.075 0.000 1.051 400 T CB -0.243 68.623 68.868 -0.003 0.000 0.959 400 T HN -0.142 nan 8.240 nan 0.000 0.525 401 S N 1.401 117.108 115.700 0.012 0.000 2.652 401 S HA 0.543 5.010 4.470 -0.006 0.000 0.270 401 S C 0.189 174.819 174.600 0.050 0.000 1.243 401 S CA -0.914 57.328 58.200 0.070 0.000 0.999 401 S CB 0.969 64.297 63.200 0.214 0.000 0.973 401 S HN 0.390 nan 8.310 nan 0.000 0.544 402 R N 0.733 121.276 120.500 0.071 0.000 2.562 402 R HA 0.450 4.786 4.340 -0.006 0.000 0.298 402 R C -1.245 175.117 176.300 0.104 0.000 0.961 402 R CA -0.911 55.198 56.100 0.015 0.000 0.881 402 R CB 1.215 31.484 30.300 -0.053 0.000 1.159 402 R HN 0.370 nan 8.270 nan 0.000 0.450 403 L N 3.027 124.238 121.223 -0.021 0.000 2.290 403 L HA 0.344 4.681 4.340 -0.006 0.000 0.284 403 L C -0.283 176.549 176.870 -0.064 0.000 1.078 403 L CA 0.199 55.001 54.840 -0.064 0.000 0.815 403 L CB 0.608 42.517 42.059 -0.250 0.000 1.162 403 L HN 0.546 nan 8.230 nan 0.000 0.435 404 R N 3.624 124.126 120.500 0.003 0.000 2.480 404 R HA 0.680 5.017 4.340 -0.006 0.000 0.306 404 R C -1.189 175.119 176.300 0.013 0.000 0.958 404 R CA -0.296 55.780 56.100 -0.040 0.000 0.861 404 R CB 1.461 31.745 30.300 -0.026 0.000 1.171 404 R HN 0.779 nan 8.270 nan 0.000 0.445 405 S N 1.594 117.286 115.700 -0.014 0.000 2.599 405 S HA 0.455 4.922 4.470 -0.006 0.000 0.287 405 S C -1.433 173.178 174.600 0.019 0.000 1.105 405 S CA -0.668 57.566 58.200 0.057 0.000 0.899 405 S CB 1.047 64.276 63.200 0.048 0.000 1.100 405 S HN 0.632 nan 8.310 nan 0.000 0.482 406 H N 2.218 121.314 119.070 0.044 0.000 2.488 406 H HA 0.481 5.033 4.556 -0.006 0.000 0.322 406 H C -0.800 174.580 175.328 0.087 0.000 1.078 406 H CA -0.140 55.952 56.048 0.073 0.000 1.260 406 H CB 0.860 30.660 29.762 0.063 0.000 1.425 406 H HN 0.370 nan 8.280 nan 0.000 0.471 407 I N 3.419 124.103 120.570 0.191 0.000 2.436 407 I HA 0.080 4.246 4.170 -0.006 0.000 0.289 407 I C 0.039 176.246 176.117 0.150 0.000 1.010 407 I CA -0.912 60.484 61.300 0.161 0.000 1.098 407 I CB 1.438 39.542 38.000 0.173 0.000 1.266 407 I HN 0.465 nan 8.210 nan 0.000 0.434 408 N N 6.707 125.459 118.700 0.086 0.000 2.454 408 N HA 0.130 4.867 4.740 -0.006 0.000 0.254 408 N C -2.464 173.047 175.510 0.001 0.000 1.228 408 N CA -1.347 51.729 53.050 0.043 0.000 0.900 408 N CB 0.008 38.501 38.487 0.009 0.000 1.089 408 N HN 0.235 nan 8.380 nan 0.000 0.449 409 P HA -0.094 nan 4.420 nan 0.000 0.255 409 P C 0.633 177.830 177.300 -0.173 0.000 1.161 409 P CA 1.022 64.084 63.100 -0.062 0.000 0.768 409 P CB -0.104 31.564 31.700 -0.052 0.000 0.746 410 T N -0.805 113.627 114.554 -0.204 0.000 6.974 410 T HA -0.182 4.164 4.350 -0.006 0.000 0.287 410 T C 0.687 175.101 174.700 -0.477 0.000 2.146 410 T CA 0.899 62.679 62.100 -0.533 0.000 3.451 410 T CB -2.295 65.856 68.868 -1.195 0.000 1.630 410 T HN 0.639 nan 8.240 nan 0.000 1.173 411 G N -0.167 108.491 108.800 -0.238 0.000 2.547 411 G HA2 0.591 4.548 3.960 -0.006 0.000 0.291 411 G HA3 0.591 4.548 3.960 -0.006 0.000 0.291 411 G C -0.491 174.356 174.900 -0.087 0.000 1.211 411 G CA 0.086 45.075 45.100 -0.185 0.000 0.950 411 G HN 0.684 nan 8.290 nan 0.000 0.504 412 T N -0.777 113.722 114.554 -0.093 0.000 2.900 412 T HA 0.466 4.812 4.350 -0.006 0.000 0.295 412 T C -0.653 174.024 174.700 -0.038 0.000 1.044 412 T CA -0.356 61.717 62.100 -0.046 0.000 0.995 412 T CB 2.032 70.860 68.868 -0.067 0.000 1.072 412 T HN 0.321 nan 8.240 nan 0.000 0.473 413 V N 3.265 123.176 119.914 -0.005 0.000 2.394 413 V HA 0.546 4.663 4.120 -0.006 0.000 0.282 413 V C -0.636 175.457 176.094 -0.002 0.000 1.031 413 V CA -0.714 61.588 62.300 0.003 0.000 0.881 413 V CB 1.385 33.222 31.823 0.023 0.000 0.982 413 V HN 0.667 nan 8.190 nan 0.000 0.451 414 L N 7.248 128.469 121.223 -0.003 0.000 2.325 414 L HA 0.682 5.019 4.340 -0.006 0.000 0.281 414 L C -0.830 176.047 176.870 0.011 0.000 1.004 414 L CA 0.123 54.964 54.840 0.003 0.000 0.823 414 L CB 1.281 43.338 42.059 -0.004 0.000 1.236 414 L HN 0.526 nan 8.230 nan 0.000 0.415 415 L N 4.126 125.357 121.223 0.013 0.000 2.342 415 L HA 0.608 4.945 4.340 -0.006 0.000 0.271 415 L C -0.430 176.461 176.870 0.035 0.000 1.008 415 L CA -0.618 54.228 54.840 0.010 0.000 0.818 415 L CB 1.910 43.955 42.059 -0.024 0.000 1.296 415 L HN 0.600 nan 8.230 nan 0.000 0.427 416 Q N 1.773 121.601 119.800 0.046 0.000 2.282 416 Q HA 0.606 4.942 4.340 -0.006 0.000 0.260 416 Q C -1.678 174.374 176.000 0.086 0.000 0.964 416 Q CA -0.811 55.037 55.803 0.075 0.000 0.880 416 Q CB 1.712 30.495 28.738 0.075 0.000 1.286 416 Q HN 0.397 nan 8.270 nan 0.000 0.445 417 L N 3.850 125.147 121.223 0.124 0.000 2.305 417 L HA 0.382 4.718 4.340 -0.006 0.000 0.284 417 L C -0.664 176.321 176.870 0.192 0.000 1.013 417 L CA -0.264 54.657 54.840 0.135 0.000 0.819 417 L CB 1.692 43.823 42.059 0.121 0.000 1.227 417 L HN 0.557 nan 8.230 nan 0.000 0.417 418 E N 2.825 123.144 120.200 0.199 0.000 2.109 418 E HA 0.192 4.538 4.350 -0.006 0.000 0.278 418 E C -0.467 176.267 176.600 0.223 0.000 0.954 418 E CA -0.508 56.010 56.400 0.196 0.000 0.779 418 E CB 1.623 31.426 29.700 0.171 0.000 1.093 418 E HN 0.419 nan 8.360 nan 0.000 0.401 419 N N 2.034 120.862 118.700 0.213 0.000 2.454 419 N HA -0.031 4.706 4.740 -0.006 0.000 0.260 419 N C 0.489 176.112 175.510 0.189 0.000 1.218 419 N CA 0.387 53.558 53.050 0.202 0.000 0.904 419 N CB 0.857 39.456 38.487 0.185 0.000 1.065 419 N HN 0.215 nan 8.380 nan 0.000 0.462 420 T N 4.512 119.192 114.554 0.210 0.000 2.929 420 T HA -0.120 4.227 4.350 -0.006 0.000 0.271 420 T C 0.877 175.650 174.700 0.121 0.000 1.085 420 T CA 0.823 63.044 62.100 0.201 0.000 1.125 420 T CB -0.329 68.663 68.868 0.206 0.000 0.874 420 T HN 0.786 nan 8.240 nan 0.000 0.494 421 M N 0.000 119.658 119.600 0.097 0.000 2.572 421 M HA 0.000 4.477 4.480 -0.006 0.000 0.227 421 M CA 0.000 55.336 55.300 0.060 0.000 0.988 421 M CB 0.000 32.632 32.600 0.054 0.000 1.302 421 M HN 0.000 nan 8.290 nan 0.000 0.411