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 1eak_1_C DATA FIRST_RESID 32 DATA SEQUENCE SPIIKFPGDV APKTDKELAV QYLNTFYGcP KEScNLFVLK DTLKKMQKFF DATA SEQUENCE GLPQTGDLDQ NTIETMRKPR CGNPDVANYN FFPRKPKWDK NQITYRIIGY DATA SEQUENCE TPDLDPETVD DAFARAFQVW SDVTPLRFSR IHDGEADIMI NFGRWEHGDG DATA SEQUENCE YPFDGKDGLL AHAFAPGTGV GGDSHFDDDE LWTLGEGQVV RVKYGNADGE DATA SEQUENCE YcKFPFLFNG KEYNScTDTG RSDGFLWcST TYNFEKDGKY GFcPHEALFT DATA SEQUENCE MGGNAEGQPc KFPFRFQGTS YDScTTEGRT DGYRWcGTTE DYDRDKKYGF DATA SEQUENCE cPETAMSTVG GNSEGAPcVF PFTFLGNKYE ScTSAGRSDG KMWcATTANY DATA SEQUENCE DDDRKWGFcP DQGYSLFLVA AHQFGHAMGL EHSQDPGALM APIYTYTKNF DATA SEQUENCE RLSQDDIKGI QELYGASP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.632 174.600 0.054 0.000 1.055 32 S CA 0.000 58.228 58.200 0.047 0.000 1.107 32 S CB 0.000 63.230 63.200 0.049 0.000 0.593 33 P HA 0.544 nan 4.420 nan 0.000 0.296 33 P C -0.827 176.491 177.300 0.031 0.000 1.295 33 P CA -0.702 62.407 63.100 0.016 0.000 0.754 33 P CB 0.176 31.867 31.700 -0.014 0.000 1.311 34 I N 0.481 121.058 120.570 0.011 0.000 2.312 34 I HA 0.279 4.448 4.170 -0.002 0.000 0.290 34 I C 0.265 176.343 176.117 -0.065 0.000 1.008 34 I CA -0.703 60.601 61.300 0.006 0.000 1.226 34 I CB 0.493 38.504 38.000 0.018 0.000 1.371 34 I HN 0.246 nan 8.210 nan 0.000 0.468 35 I N 3.813 124.297 120.570 -0.142 0.000 2.498 35 I HA 0.471 4.640 4.170 -0.002 0.000 0.301 35 I C -0.309 175.539 176.117 -0.448 0.000 0.984 35 I CA -0.664 60.457 61.300 -0.299 0.000 1.204 35 I CB 1.346 39.113 38.000 -0.388 0.000 1.362 35 I HN 0.472 nan 8.210 nan 0.000 0.471 36 K N 5.155 125.345 120.400 -0.350 0.000 2.267 36 K HA 0.388 4.707 4.320 -0.002 0.000 0.282 36 K C -1.327 175.060 176.600 -0.356 0.000 1.078 36 K CA -0.521 55.606 56.287 -0.266 0.000 0.903 36 K CB 0.510 32.943 32.500 -0.112 0.000 1.111 36 K HN 0.522 nan 8.250 nan 0.000 0.475 37 F N 4.909 124.684 119.950 -0.292 0.000 2.382 37 F HA 0.260 4.786 4.527 -0.002 0.000 0.331 37 F C -1.614 174.127 175.800 -0.098 0.000 1.121 37 F CA -2.203 55.563 58.000 -0.390 0.000 1.183 37 F CB 0.366 38.675 39.000 -1.152 0.000 1.207 37 F HN 0.465 nan 8.300 nan 0.000 0.555 38 P HA 0.162 nan 4.420 nan 0.000 0.267 38 P C 0.654 178.179 177.300 0.375 0.000 1.205 38 P CA 0.827 64.094 63.100 0.278 0.000 0.765 38 P CB 0.653 32.513 31.700 0.267 0.000 0.828 39 G N 2.137 111.069 108.800 0.220 0.000 2.284 39 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.261 39 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.261 39 G C 0.489 175.540 174.900 0.251 0.000 0.997 39 G CA 0.295 45.509 45.100 0.189 0.000 0.621 39 G HN 0.559 nan 8.290 nan 0.000 0.534 40 D N 0.374 120.984 120.400 0.350 0.000 2.370 40 D HA 0.370 5.008 4.640 -0.002 0.000 0.235 40 D C 1.351 177.797 176.300 0.244 0.000 1.228 40 D CA 0.366 54.573 54.000 0.344 0.000 0.884 40 D CB 0.820 41.754 40.800 0.224 0.000 1.201 40 D HN 0.385 nan 8.370 nan 0.000 0.456 41 V N 0.596 120.668 119.914 0.263 0.000 3.083 41 V HA 0.467 4.586 4.120 -0.002 0.000 0.306 41 V C 0.511 176.706 176.094 0.168 0.000 1.077 41 V CA -0.804 61.635 62.300 0.231 0.000 1.073 41 V CB 1.096 33.095 31.823 0.294 0.000 1.081 41 V HN 0.658 nan 8.190 nan 0.000 0.474 42 A N 3.086 125.989 122.820 0.139 0.000 2.362 42 A HA 0.628 4.947 4.320 -0.002 0.000 0.276 42 A C -2.047 175.601 177.584 0.107 0.000 1.153 42 A CA -1.226 50.870 52.037 0.099 0.000 0.813 42 A CB -0.511 18.532 19.000 0.071 0.000 1.081 42 A HN 0.751 nan 8.150 nan 0.000 0.507 43 P HA 0.120 nan 4.420 nan 0.000 0.269 43 P C -0.382 176.966 177.300 0.080 0.000 1.211 43 P CA 0.152 63.303 63.100 0.085 0.000 0.781 43 P CB 0.414 32.153 31.700 0.065 0.000 0.877 44 K N 0.536 120.984 120.400 0.081 0.000 2.208 44 K HA 0.438 4.756 4.320 -0.002 0.000 0.247 44 K C 0.170 176.805 176.600 0.059 0.000 0.953 44 K CA -0.481 55.851 56.287 0.076 0.000 0.837 44 K CB 1.270 33.826 32.500 0.093 0.000 1.131 44 K HN 0.483 nan 8.250 nan 0.000 0.431 45 T N -1.751 112.834 114.554 0.051 0.000 2.847 45 T HA 0.124 4.473 4.350 -0.002 0.000 0.279 45 T C 0.900 175.623 174.700 0.038 0.000 0.984 45 T CA -0.601 61.522 62.100 0.039 0.000 0.988 45 T CB 0.755 69.642 68.868 0.030 0.000 1.040 45 T HN 0.320 nan 8.240 nan 0.000 0.528 46 D N 0.005 120.421 120.400 0.027 0.000 2.133 46 D HA -0.123 4.515 4.640 -0.002 0.000 0.195 46 D C 1.863 178.175 176.300 0.020 0.000 0.997 46 D CA 1.405 55.416 54.000 0.018 0.000 0.840 46 D CB -0.047 40.758 40.800 0.007 0.000 0.947 46 D HN 0.657 nan 8.370 nan 0.000 0.452 47 K N 0.559 120.971 120.400 0.021 0.000 2.031 47 K HA -0.103 4.216 4.320 -0.002 0.000 0.205 47 K C 2.003 178.627 176.600 0.039 0.000 1.049 47 K CA 0.812 57.113 56.287 0.022 0.000 0.939 47 K CB 0.074 32.582 32.500 0.013 0.000 0.717 47 K HN 0.031 nan 8.250 nan 0.000 0.438 48 E N 0.774 121.000 120.200 0.043 0.000 2.065 48 E HA -0.266 4.083 4.350 -0.002 0.000 0.201 48 E C 1.972 178.621 176.600 0.082 0.000 1.016 48 E CA 1.679 58.114 56.400 0.057 0.000 0.818 48 E CB -0.190 29.544 29.700 0.057 0.000 0.749 48 E HN 0.168 nan 8.360 nan 0.000 0.453 49 L N 0.927 122.202 121.223 0.086 0.000 1.944 49 L HA -0.251 4.088 4.340 -0.002 0.000 0.218 49 L C 2.242 179.203 176.870 0.152 0.000 1.075 49 L CA 2.516 57.429 54.840 0.122 0.000 0.767 49 L CB -1.095 41.020 42.059 0.093 0.000 0.890 49 L HN 0.120 nan 8.230 nan 0.000 0.434 50 A N -0.858 122.018 122.820 0.094 0.000 1.896 50 A HA -0.286 4.033 4.320 -0.002 0.000 0.220 50 A C 2.256 179.934 177.584 0.156 0.000 1.206 50 A CA 3.151 55.242 52.037 0.091 0.000 0.647 50 A CB -1.563 17.451 19.000 0.024 0.000 0.828 50 A HN 0.451 nan 8.150 nan 0.000 0.455 51 V N -0.340 119.641 119.914 0.112 0.000 2.392 51 V HA -0.341 3.778 4.120 -0.002 0.000 0.249 51 V C 2.692 178.868 176.094 0.136 0.000 1.059 51 V CA 2.496 64.860 62.300 0.106 0.000 1.051 51 V CB -0.947 30.917 31.823 0.068 0.000 0.658 51 V HN 0.771 nan 8.190 nan 0.000 0.455 52 Q N -1.084 118.804 119.800 0.148 0.000 2.049 52 Q HA -0.220 4.119 4.340 -0.002 0.000 0.198 52 Q C 2.252 178.352 176.000 0.166 0.000 0.971 52 Q CA 1.841 57.720 55.803 0.126 0.000 0.833 52 Q CB -0.292 28.520 28.738 0.123 0.000 0.896 52 Q HN 0.698 nan 8.270 nan 0.000 0.434 53 Y N 0.758 121.157 120.300 0.165 0.000 2.128 53 Y HA -0.225 4.324 4.550 -0.002 0.000 0.284 53 Y C 1.667 177.841 175.900 0.457 0.000 1.154 53 Y CA 1.748 60.059 58.100 0.350 0.000 1.149 53 Y CB -0.038 38.651 38.460 0.380 0.000 0.976 53 Y HN 0.131 nan 8.280 nan 0.000 0.505 54 L N -0.070 121.514 121.223 0.602 0.000 2.465 54 L HA -0.147 4.192 4.340 -0.002 0.000 0.224 54 L C 2.130 179.234 176.870 0.389 0.000 1.145 54 L CA 1.237 56.443 54.840 0.610 0.000 0.834 54 L CB -0.551 41.631 42.059 0.206 0.000 0.944 54 L HN 0.393 nan 8.230 nan 0.000 0.451 55 N N -0.597 118.227 118.700 0.207 0.000 2.278 55 N HA -0.117 4.622 4.740 -0.002 0.000 0.181 55 N C 1.636 177.140 175.510 -0.009 0.000 1.023 55 N CA 1.259 54.367 53.050 0.095 0.000 0.862 55 N CB 0.275 38.796 38.487 0.056 0.000 1.003 55 N HN 0.111 nan 8.380 nan 0.000 0.431 56 T N 0.049 114.485 114.554 -0.197 0.000 2.701 56 T HA -0.038 4.311 4.350 -0.002 0.000 0.263 56 T C 1.223 175.648 174.700 -0.458 0.000 1.040 56 T CA 1.216 63.034 62.100 -0.471 0.000 1.147 56 T CB -0.298 67.938 68.868 -1.054 0.000 0.865 56 T HN 0.206 nan 8.240 nan 0.000 0.426 57 F N -0.879 119.008 119.950 -0.105 0.000 2.619 57 F HA 0.308 4.834 4.527 -0.002 0.000 0.293 57 F C 1.417 176.975 175.800 -0.404 0.000 1.119 57 F CA -0.301 57.517 58.000 -0.304 0.000 1.445 57 F CB -0.272 38.414 39.000 -0.522 0.000 1.119 57 F HN 0.162 nan 8.300 nan 0.000 0.573 58 Y N -0.803 119.595 120.300 0.163 0.000 2.445 58 Y HA 0.420 4.969 4.550 -0.002 0.000 0.247 58 Y C 1.840 177.797 175.900 0.095 0.000 1.129 58 Y CA 0.027 58.206 58.100 0.132 0.000 1.251 58 Y CB 0.472 39.029 38.460 0.162 0.000 1.176 58 Y HN 0.048 nan 8.280 nan 0.000 0.522 59 G N 0.049 108.966 108.800 0.195 0.000 2.143 59 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.248 59 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.248 59 G C 0.102 175.091 174.900 0.148 0.000 0.991 59 G CA 0.017 45.208 45.100 0.152 0.000 0.689 59 G HN 0.345 nan 8.290 nan 0.000 0.522 60 c N 2.283 120.985 118.600 0.171 0.000 2.657 60 c HA 0.489 5.058 4.570 -0.002 0.000 0.404 60 c C -1.211 172.934 174.090 0.092 0.000 1.369 60 c CA -1.626 54.779 56.329 0.127 0.000 1.665 60 c CB -0.123 42.464 42.510 0.129 0.000 2.453 60 c HN 0.409 nan 8.230 nan 0.000 0.599 61 P HA 0.072 nan 4.420 nan 0.000 0.261 61 P C 0.217 177.545 177.300 0.047 0.000 1.183 61 P CA 0.275 63.409 63.100 0.056 0.000 0.761 61 P CB 0.510 32.240 31.700 0.049 0.000 0.785 62 K N 3.872 124.296 120.400 0.039 0.000 2.001 62 K HA -0.250 4.069 4.320 -0.002 0.000 0.223 62 K C 1.730 178.347 176.600 0.028 0.000 1.055 62 K CA 1.978 58.285 56.287 0.033 0.000 0.965 62 K CB -0.912 31.602 32.500 0.023 0.000 0.730 62 K HN 0.534 nan 8.250 nan 0.000 0.449 63 E N 0.812 121.025 120.200 0.021 0.000 2.347 63 E HA -0.057 4.292 4.350 -0.002 0.000 0.196 63 E C 1.302 177.912 176.600 0.017 0.000 1.008 63 E CA 1.447 57.857 56.400 0.016 0.000 0.852 63 E CB -0.142 29.565 29.700 0.011 0.000 0.783 63 E HN 0.229 nan 8.360 nan 0.000 0.505 64 S N -0.435 115.279 115.700 0.023 0.000 2.568 64 S HA 0.094 4.563 4.470 -0.002 0.000 0.232 64 S C 0.257 174.874 174.600 0.029 0.000 0.975 64 S CA -0.293 57.923 58.200 0.026 0.000 0.949 64 S CB -0.548 62.671 63.200 0.031 0.000 0.829 64 S HN 0.343 nan 8.310 nan 0.000 0.479 65 c N 3.254 121.871 118.600 0.029 0.000 2.298 65 c HA 0.620 5.188 4.570 -0.002 0.000 0.451 65 c C -0.085 174.011 174.090 0.011 0.000 1.028 65 c CA -0.566 55.781 56.329 0.031 0.000 1.324 65 c CB -2.434 40.104 42.510 0.046 0.000 1.534 65 c HN 0.642 nan 8.230 nan 0.000 0.528 66 N N 2.599 121.294 118.700 -0.007 0.000 2.823 66 N HA 0.433 5.172 4.740 -0.002 0.000 0.251 66 N C -0.446 175.007 175.510 -0.096 0.000 1.392 66 N CA -0.484 52.540 53.050 -0.043 0.000 0.864 66 N CB 1.334 39.794 38.487 -0.043 0.000 1.481 66 N HN 0.335 nan 8.380 nan 0.000 0.508 67 L N 0.449 121.567 121.223 -0.176 0.000 7.187 67 L HA -0.330 4.009 4.340 -0.002 0.000 0.053 67 L C 1.137 177.803 176.870 -0.340 0.000 1.569 67 L CA 1.620 56.224 54.840 -0.394 0.000 1.592 67 L CB -1.646 40.076 42.059 -0.560 0.000 2.792 67 L HN 0.734 nan 8.230 nan 0.000 1.114 68 F N -0.255 119.702 119.950 0.011 0.000 2.236 68 F HA -0.138 4.388 4.527 -0.002 0.000 0.302 68 F C 2.204 178.012 175.800 0.012 0.000 1.073 68 F CA 1.379 59.385 58.000 0.011 0.000 1.336 68 F CB -1.086 37.921 39.000 0.012 0.000 1.040 68 F HN 0.245 nan 8.300 nan 0.000 0.507 69 V N -0.226 119.766 119.914 0.130 0.000 2.379 69 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 69 V C 2.313 178.439 176.094 0.053 0.000 1.044 69 V CA 1.259 63.614 62.300 0.092 0.000 1.036 69 V CB -0.699 31.167 31.823 0.071 0.000 0.664 69 V HN 0.327 nan 8.190 nan 0.000 0.453 70 L N 0.444 121.680 121.223 0.020 0.000 2.201 70 L HA -0.088 4.251 4.340 -0.002 0.000 0.212 70 L C 2.252 179.122 176.870 0.000 0.000 1.105 70 L CA 1.948 56.789 54.840 0.001 0.000 0.775 70 L CB -0.820 41.228 42.059 -0.019 0.000 0.913 70 L HN 0.238 nan 8.230 nan 0.000 0.440 71 K N -0.754 119.662 120.400 0.027 0.000 2.021 71 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 71 K C 1.644 178.275 176.600 0.051 0.000 1.047 71 K CA 1.421 57.736 56.287 0.046 0.000 0.943 71 K CB -0.150 32.411 32.500 0.101 0.000 0.725 71 K HN 0.335 nan 8.250 nan 0.000 0.439 72 D N 0.360 120.806 120.400 0.077 0.000 2.117 72 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 72 D C 1.817 178.138 176.300 0.035 0.000 0.987 72 D CA 1.398 55.437 54.000 0.065 0.000 0.829 72 D CB -0.244 40.604 40.800 0.080 0.000 0.961 72 D HN 0.270 nan 8.370 nan 0.000 0.460 73 T N 1.472 116.036 114.554 0.017 0.000 2.701 73 T HA -0.070 4.279 4.350 -0.002 0.000 0.263 73 T C 2.298 176.900 174.700 -0.163 0.000 1.040 73 T CA 0.371 62.448 62.100 -0.039 0.000 1.147 73 T CB -0.404 68.453 68.868 -0.019 0.000 0.865 73 T HN 0.084 nan 8.240 nan 0.000 0.426 74 L N 0.660 121.805 121.223 -0.129 0.000 2.064 74 L HA -0.244 4.095 4.340 -0.002 0.000 0.216 74 L C 2.658 179.470 176.870 -0.097 0.000 1.077 74 L CA 1.607 56.360 54.840 -0.145 0.000 0.766 74 L CB -0.445 41.576 42.059 -0.063 0.000 0.890 74 L HN 0.259 nan 8.230 nan 0.000 0.435 75 K N -0.338 120.046 120.400 -0.028 0.000 2.148 75 K HA -0.145 4.174 4.320 -0.002 0.000 0.204 75 K C 2.035 178.673 176.600 0.064 0.000 1.050 75 K CA 0.985 57.288 56.287 0.026 0.000 0.942 75 K CB -0.026 32.498 32.500 0.039 0.000 0.724 75 K HN 0.369 nan 8.250 nan 0.000 0.446 76 K N 0.530 120.966 120.400 0.058 0.000 2.147 76 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 76 K C 2.125 178.910 176.600 0.309 0.000 1.049 76 K CA 0.859 57.246 56.287 0.167 0.000 0.936 76 K CB -0.085 32.541 32.500 0.210 0.000 0.722 76 K HN 0.157 nan 8.250 nan 0.000 0.446 77 M N 1.508 121.215 119.600 0.179 0.000 2.160 77 M HA -0.132 4.347 4.480 -0.002 0.000 0.264 77 M C 1.745 178.332 176.300 0.478 0.000 1.073 77 M CA 1.738 57.304 55.300 0.443 0.000 1.142 77 M CB -0.291 32.100 32.600 -0.347 0.000 1.358 77 M HN 0.068 nan 8.290 nan 0.000 0.422 78 Q N 0.130 120.078 119.800 0.247 0.000 2.124 78 Q HA -0.199 4.139 4.340 -0.002 0.000 0.202 78 Q C 2.071 178.209 176.000 0.231 0.000 0.977 78 Q CA 1.908 57.851 55.803 0.234 0.000 0.850 78 Q CB -0.148 28.660 28.738 0.117 0.000 0.901 78 Q HN 0.512 nan 8.270 nan 0.000 0.429 79 K N 0.328 120.845 120.400 0.194 0.000 2.026 79 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 79 K C 1.782 178.458 176.600 0.126 0.000 1.048 79 K CA 1.180 57.550 56.287 0.138 0.000 0.929 79 K CB -0.240 32.330 32.500 0.116 0.000 0.713 79 K HN 0.103 nan 8.250 nan 0.000 0.439 80 F N 0.479 120.445 119.950 0.027 0.000 2.087 80 F HA -0.194 4.332 4.527 -0.002 0.000 0.299 80 F C 1.130 176.766 175.800 -0.273 0.000 1.100 80 F CA 1.633 59.535 58.000 -0.164 0.000 1.226 80 F CB -0.109 38.723 39.000 -0.280 0.000 0.983 80 F HN 0.004 nan 8.300 nan 0.000 0.479 81 F N 0.639 120.795 119.950 0.345 0.000 2.664 81 F HA 0.332 4.857 4.527 -0.002 0.000 0.301 81 F C 1.500 177.350 175.800 0.083 0.000 1.126 81 F CA 0.236 58.361 58.000 0.208 0.000 1.373 81 F CB -0.501 38.644 39.000 0.241 0.000 1.042 81 F HN 0.068 nan 8.300 nan 0.000 0.535 82 G N 1.795 110.685 108.800 0.150 0.000 2.371 82 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.299 82 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.299 82 G C -0.114 174.852 174.900 0.110 0.000 1.014 82 G CA -0.019 45.134 45.100 0.088 0.000 1.097 82 G HN 0.361 nan 8.290 nan 0.000 0.512 83 L N -0.440 120.864 121.223 0.135 0.000 2.332 83 L HA 0.479 4.818 4.340 -0.002 0.000 0.269 83 L C -1.811 175.103 176.870 0.072 0.000 1.016 83 L CA -2.607 52.294 54.840 0.102 0.000 0.809 83 L CB 1.662 43.791 42.059 0.117 0.000 1.280 83 L HN -0.100 nan 8.230 nan 0.000 0.447 84 P HA -0.013 nan 4.420 nan 0.000 0.260 84 P C -0.826 176.500 177.300 0.044 0.000 1.207 84 P CA 0.096 63.219 63.100 0.040 0.000 0.780 84 P CB 0.129 31.847 31.700 0.029 0.000 0.789 85 Q N 1.893 121.721 119.800 0.046 0.000 2.683 85 Q HA -0.039 4.300 4.340 -0.002 0.000 0.199 85 Q C 1.031 177.053 176.000 0.037 0.000 1.057 85 Q CA 0.329 56.160 55.803 0.047 0.000 0.959 85 Q CB -0.511 28.255 28.738 0.047 0.000 1.683 85 Q HN 0.497 nan 8.270 nan 0.000 0.423 86 T N -0.297 114.276 114.554 0.032 0.000 2.643 86 T HA -0.136 4.213 4.350 -0.002 0.000 0.264 86 T C 1.393 176.110 174.700 0.028 0.000 1.045 86 T CA 1.547 63.663 62.100 0.026 0.000 1.155 86 T CB -0.123 68.757 68.868 0.020 0.000 0.863 86 T HN 0.810 nan 8.240 nan 0.000 0.420 87 G N 1.173 109.987 108.800 0.023 0.000 2.179 87 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.220 87 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.220 87 G C -0.415 174.494 174.900 0.014 0.000 0.990 87 G CA 0.139 45.254 45.100 0.024 0.000 0.646 87 G HN 0.528 nan 8.290 nan 0.000 0.517 88 D N -0.508 119.897 120.400 0.007 0.000 2.450 88 D HA 0.556 5.195 4.640 -0.002 0.000 0.238 88 D C -0.112 176.182 176.300 -0.010 0.000 1.020 88 D CA -0.704 53.295 54.000 -0.001 0.000 1.010 88 D CB 1.526 42.328 40.800 0.004 0.000 1.342 88 D HN 0.088 nan 8.370 nan 0.000 0.530 89 L N 1.969 123.184 121.223 -0.014 0.000 2.282 89 L HA 0.181 4.519 4.340 -0.002 0.000 0.287 89 L C -0.225 176.635 176.870 -0.016 0.000 1.075 89 L CA -0.140 54.687 54.840 -0.021 0.000 0.839 89 L CB -0.065 41.982 42.059 -0.021 0.000 1.219 89 L HN 0.300 nan 8.230 nan 0.000 0.434 90 D N 2.130 122.520 120.400 -0.017 0.000 2.619 90 D HA 0.062 4.701 4.640 -0.002 0.000 0.241 90 D C 0.347 176.636 176.300 -0.018 0.000 1.087 90 D CA -0.693 53.300 54.000 -0.012 0.000 0.851 90 D CB 1.841 42.639 40.800 -0.004 0.000 1.474 90 D HN 0.146 nan 8.370 nan 0.000 0.478 91 Q N 1.728 121.520 119.800 -0.014 0.000 2.344 91 Q HA -0.238 4.101 4.340 -0.002 0.000 0.212 91 Q C 1.170 177.158 176.000 -0.021 0.000 0.991 91 Q CA 2.013 57.807 55.803 -0.016 0.000 0.897 91 Q CB -0.411 28.322 28.738 -0.008 0.000 0.915 91 Q HN 0.637 nan 8.270 nan 0.000 0.438 92 N N -1.811 116.880 118.700 -0.015 0.000 2.062 92 N HA -0.164 4.575 4.740 -0.002 0.000 0.191 92 N C 1.634 177.122 175.510 -0.036 0.000 1.042 92 N CA 1.693 54.733 53.050 -0.015 0.000 0.845 92 N CB -0.219 38.269 38.487 0.001 0.000 1.024 92 N HN 0.452 nan 8.380 nan 0.000 0.424 93 T N 0.567 115.098 114.554 -0.040 0.000 2.674 93 T HA -0.098 4.251 4.350 -0.002 0.000 0.265 93 T C 1.930 176.548 174.700 -0.137 0.000 1.039 93 T CA 1.119 63.174 62.100 -0.075 0.000 1.150 93 T CB -0.605 68.228 68.868 -0.058 0.000 0.864 93 T HN 0.142 nan 8.240 nan 0.000 0.427 94 I N 1.240 121.747 120.570 -0.104 0.000 2.087 94 I HA -0.226 3.943 4.170 -0.002 0.000 0.240 94 I C 2.958 179.002 176.117 -0.121 0.000 1.054 94 I CA 2.224 63.456 61.300 -0.112 0.000 1.311 94 I CB -0.694 37.270 38.000 -0.060 0.000 1.024 94 I HN 0.414 nan 8.210 nan 0.000 0.402 95 E N 0.277 120.426 120.200 -0.084 0.000 2.108 95 E HA -0.325 4.023 4.350 -0.002 0.000 0.203 95 E C 2.196 178.732 176.600 -0.107 0.000 1.022 95 E CA 2.479 58.837 56.400 -0.071 0.000 0.823 95 E CB -0.275 29.397 29.700 -0.046 0.000 0.744 95 E HN 0.678 nan 8.360 nan 0.000 0.456 96 T N -1.433 113.025 114.554 -0.161 0.000 2.985 96 T HA -0.048 4.301 4.350 -0.002 0.000 0.266 96 T C 1.832 176.328 174.700 -0.339 0.000 1.076 96 T CA 0.616 62.574 62.100 -0.238 0.000 1.135 96 T CB -0.063 68.622 68.868 -0.305 0.000 0.890 96 T HN 0.036 nan 8.240 nan 0.000 0.480 97 M N 1.279 120.630 119.600 -0.414 0.000 2.374 97 M HA 0.079 4.558 4.480 -0.002 0.000 0.264 97 M C 2.137 178.327 176.300 -0.185 0.000 1.067 97 M CA 1.095 55.998 55.300 -0.661 0.000 1.103 97 M CB -0.011 32.176 32.600 -0.689 0.000 1.402 97 M HN 0.400 nan 8.290 nan 0.000 0.444 98 R N -0.182 120.262 120.500 -0.093 0.000 2.552 98 R HA 0.230 4.569 4.340 -0.002 0.000 0.314 98 R C -0.616 175.691 176.300 0.011 0.000 1.041 98 R CA -0.181 55.922 56.100 0.005 0.000 1.076 98 R CB 0.053 30.353 30.300 0.000 0.000 1.290 98 R HN 0.111 nan 8.270 nan 0.000 0.563 99 K N 2.303 122.702 120.400 -0.003 0.000 2.201 99 K HA 0.319 4.638 4.320 -0.002 0.000 0.278 99 K C -2.478 174.139 176.600 0.029 0.000 1.027 99 K CA -2.144 54.152 56.287 0.015 0.000 0.909 99 K CB 1.456 33.949 32.500 -0.012 0.000 1.062 99 K HN -0.064 nan 8.250 nan 0.000 0.465 100 P HA -0.097 nan 4.420 nan 0.000 0.260 100 P C -0.841 176.425 177.300 -0.056 0.000 1.172 100 P CA 0.459 63.521 63.100 -0.063 0.000 0.760 100 P CB 0.415 32.073 31.700 -0.071 0.000 0.773 101 R N 2.294 122.722 120.500 -0.120 0.000 2.781 101 R HA 0.660 4.999 4.340 -0.002 0.000 0.269 101 R C -1.047 175.156 176.300 -0.162 0.000 1.025 101 R CA -1.006 55.024 56.100 -0.116 0.000 0.914 101 R CB 0.082 30.274 30.300 -0.180 0.000 1.236 101 R HN 0.421 nan 8.270 nan 0.000 0.465 102 C N 1.007 120.223 119.300 -0.140 0.000 2.652 102 C HA 0.536 4.995 4.460 -0.002 0.000 0.412 102 C C 1.754 176.741 174.990 -0.005 0.000 1.294 102 C CA 0.503 59.436 59.018 -0.141 0.000 2.127 102 C CB 0.069 27.720 27.740 -0.150 0.000 2.691 102 C HN 0.973 nan 8.230 nan 0.000 0.615 103 G N 4.263 113.107 108.800 0.073 0.000 3.061 103 G HA2 0.082 4.041 3.960 -0.002 0.000 0.208 103 G HA3 0.082 4.041 3.960 -0.002 0.000 0.208 103 G C 0.487 175.500 174.900 0.189 0.000 1.175 103 G CA -0.140 45.125 45.100 0.276 0.000 0.812 103 G HN 0.865 nan 8.290 nan 0.000 0.523 104 N N 0.385 119.116 118.700 0.051 0.000 2.482 104 N HA 0.297 5.036 4.740 -0.002 0.000 0.279 104 N C -2.748 172.813 175.510 0.084 0.000 1.182 104 N CA -1.484 51.475 53.050 -0.151 0.000 0.969 104 N CB 1.722 39.859 38.487 -0.584 0.000 1.201 104 N HN -0.100 nan 8.380 nan 0.000 0.523 105 P HA 0.121 nan 4.420 nan 0.000 0.273 105 P C -0.331 176.961 177.300 -0.013 0.000 1.250 105 P CA -0.008 63.117 63.100 0.043 0.000 0.793 105 P CB 0.760 32.448 31.700 -0.020 0.000 1.011 106 D N -1.088 119.216 120.400 -0.160 0.000 2.422 106 D HA 0.033 4.672 4.640 -0.002 0.000 0.218 106 D C 0.176 176.351 176.300 -0.207 0.000 1.047 106 D CA 0.569 54.358 54.000 -0.351 0.000 0.885 106 D CB 0.076 40.238 40.800 -1.062 0.000 1.035 106 D HN 0.165 nan 8.370 nan 0.000 0.502 107 V N -0.529 119.293 119.914 -0.153 0.000 2.481 107 V HA 0.832 4.951 4.120 -0.002 0.000 0.286 107 V C 0.305 176.381 176.094 -0.030 0.000 1.042 107 V CA -1.149 61.129 62.300 -0.036 0.000 0.928 107 V CB 1.189 33.013 31.823 0.002 0.000 0.986 107 V HN 0.037 nan 8.190 nan 0.000 0.462 108 A N 3.908 126.721 122.820 -0.011 0.000 2.274 108 A HA 0.781 5.100 4.320 -0.002 0.000 0.297 108 A C 0.648 178.076 177.584 -0.261 0.000 1.191 108 A CA -0.365 51.652 52.037 -0.034 0.000 0.889 108 A CB 0.629 19.737 19.000 0.180 0.000 1.294 108 A HN 1.019 nan 8.150 nan 0.000 0.506 109 N N -2.443 115.972 118.700 -0.475 0.000 1.839 109 N HA -0.101 4.637 4.740 -0.002 0.000 0.232 109 N C 0.757 175.834 175.510 -0.722 0.000 1.425 109 N CA 0.794 53.329 53.050 -0.859 0.000 0.743 109 N CB -0.336 36.863 38.487 -2.146 0.000 1.044 109 N HN 0.723 nan 8.380 nan 0.000 0.519 110 Y N 1.883 121.941 120.300 -0.404 0.000 2.604 110 Y HA -0.213 4.336 4.550 -0.002 0.000 0.262 110 Y C 1.682 177.511 175.900 -0.119 0.000 1.190 110 Y CA 1.284 59.300 58.100 -0.139 0.000 1.583 110 Y CB -1.184 37.230 38.460 -0.077 0.000 0.958 110 Y HN 0.014 nan 8.280 nan 0.000 0.631 111 N N 0.278 118.662 118.700 -0.527 0.000 2.062 111 N HA -0.168 4.571 4.740 -0.002 0.000 0.191 111 N C 1.101 176.426 175.510 -0.309 0.000 1.042 111 N CA 2.036 54.796 53.050 -0.484 0.000 0.845 111 N CB -0.517 37.542 38.487 -0.713 0.000 1.024 111 N HN 0.316 nan 8.380 nan 0.000 0.424 112 F N -0.571 119.420 119.950 0.067 0.000 2.569 112 F HA 0.279 4.805 4.527 -0.002 0.000 0.295 112 F C 0.197 176.242 175.800 0.407 0.000 1.115 112 F CA -0.199 57.934 58.000 0.222 0.000 1.450 112 F CB -0.411 38.727 39.000 0.228 0.000 1.107 112 F HN -0.117 nan 8.300 nan 0.000 0.563 113 F N 1.883 121.925 119.950 0.154 0.000 2.443 113 F HA 0.325 4.851 4.527 -0.002 0.000 0.353 113 F C -1.701 174.154 175.800 0.091 0.000 1.101 113 F CA -4.158 53.910 58.000 0.114 0.000 1.226 113 F CB -0.901 38.164 39.000 0.108 0.000 1.140 113 F HN -0.243 nan 8.300 nan 0.000 0.557 114 P HA -0.039 nan 4.420 nan 0.000 0.270 114 P C -0.649 176.725 177.300 0.122 0.000 1.216 114 P CA -0.204 62.975 63.100 0.132 0.000 0.788 114 P CB 0.258 31.999 31.700 0.068 0.000 0.883 115 R N 0.231 120.777 120.500 0.076 0.000 2.478 115 R HA -0.098 4.241 4.340 -0.002 0.000 0.277 115 R C 0.370 176.700 176.300 0.048 0.000 0.913 115 R CA 0.054 56.189 56.100 0.058 0.000 1.125 115 R CB -0.738 29.573 30.300 0.019 0.000 0.863 115 R HN 0.163 nan 8.270 nan 0.000 0.426 116 K N 4.316 124.772 120.400 0.094 0.000 2.321 116 K HA -0.017 4.301 4.320 -0.002 0.000 0.266 116 K C -2.032 174.501 176.600 -0.110 0.000 1.215 116 K CA -1.180 55.101 56.287 -0.010 0.000 1.225 116 K CB -0.429 32.076 32.500 0.009 0.000 0.827 116 K HN 0.473 nan 8.250 nan 0.000 0.478 117 P HA 0.162 nan 4.420 nan 0.000 0.271 117 P C -1.214 175.928 177.300 -0.264 0.000 1.233 117 P CA -0.066 62.903 63.100 -0.219 0.000 0.789 117 P CB 0.445 31.995 31.700 -0.251 0.000 0.951 118 K N 1.270 121.476 120.400 -0.323 0.000 2.385 118 K HA 0.065 4.384 4.320 -0.002 0.000 0.341 118 K C -1.441 175.046 176.600 -0.188 0.000 1.328 118 K CA -0.454 55.651 56.287 -0.303 0.000 1.154 118 K CB -0.075 32.228 32.500 -0.327 0.000 1.409 118 K HN 0.322 nan 8.250 nan 0.000 0.464 119 W N 4.383 125.741 121.300 0.096 0.000 2.484 119 W HA -0.072 4.587 4.660 -0.002 0.000 0.337 119 W C 0.874 177.425 176.519 0.053 0.000 1.214 119 W CA -0.003 57.409 57.345 0.112 0.000 1.296 119 W CB 0.335 29.921 29.460 0.210 0.000 1.174 119 W HN 0.452 nan 8.180 nan 0.000 0.564 120 D N 2.791 123.358 120.400 0.279 0.000 2.323 120 D HA 0.014 4.653 4.640 -0.002 0.000 0.239 120 D C -0.154 176.236 176.300 0.150 0.000 1.129 120 D CA 0.705 54.794 54.000 0.149 0.000 0.865 120 D CB 0.060 40.921 40.800 0.103 0.000 0.913 120 D HN 0.340 nan 8.370 nan 0.000 0.517 121 K N -1.025 119.499 120.400 0.206 0.000 2.562 121 K HA 0.326 4.645 4.320 -0.002 0.000 0.267 121 K C -0.107 176.578 176.600 0.141 0.000 0.938 121 K CA -0.730 55.638 56.287 0.134 0.000 0.840 121 K CB 0.415 32.965 32.500 0.084 0.000 1.390 121 K HN -0.422 nan 8.250 nan 0.000 0.428 122 N N 0.582 119.328 118.700 0.077 0.000 2.463 122 N HA -0.032 4.707 4.740 -0.002 0.000 0.181 122 N C -0.623 174.825 175.510 -0.102 0.000 1.078 122 N CA 0.400 53.465 53.050 0.024 0.000 0.902 122 N CB 0.052 38.552 38.487 0.021 0.000 0.970 122 N HN 0.543 nan 8.380 nan 0.000 0.451 123 Q N 0.871 120.621 119.800 -0.082 0.000 2.441 123 Q HA 0.340 4.679 4.340 -0.002 0.000 0.234 123 Q C -0.402 175.503 176.000 -0.158 0.000 1.078 123 Q CA 0.215 55.943 55.803 -0.124 0.000 0.907 123 Q CB 1.024 29.717 28.738 -0.076 0.000 1.269 123 Q HN 0.069 nan 8.270 nan 0.000 0.502 124 I N 1.697 122.137 120.570 -0.215 0.000 2.562 124 I HA 0.508 4.677 4.170 -0.002 0.000 0.301 124 I C 0.314 176.363 176.117 -0.114 0.000 1.003 124 I CA -0.735 60.429 61.300 -0.225 0.000 1.127 124 I CB 1.814 39.692 38.000 -0.203 0.000 1.304 124 I HN 0.527 nan 8.210 nan 0.000 0.446 125 T N 2.334 116.779 114.554 -0.181 0.000 2.841 125 T HA 0.675 5.024 4.350 -0.002 0.000 0.283 125 T C -0.899 173.690 174.700 -0.185 0.000 1.000 125 T CA -0.664 61.332 62.100 -0.172 0.000 0.977 125 T CB 1.545 70.315 68.868 -0.165 0.000 0.979 125 T HN 0.479 nan 8.240 nan 0.000 0.446 126 Y N 0.968 121.054 120.300 -0.356 0.000 2.409 126 Y HA 0.808 5.357 4.550 -0.002 0.000 0.343 126 Y C -0.435 175.322 175.900 -0.238 0.000 0.973 126 Y CA -1.464 56.419 58.100 -0.362 0.000 1.064 126 Y CB 1.663 39.718 38.460 -0.675 0.000 1.207 126 Y HN 0.966 nan 8.280 nan 0.000 0.452 127 R N 5.121 125.557 120.500 -0.107 0.000 2.561 127 R HA 0.631 4.970 4.340 -0.002 0.000 0.297 127 R C -1.824 174.458 176.300 -0.030 0.000 0.969 127 R CA -0.784 55.219 56.100 -0.160 0.000 0.879 127 R CB 1.307 31.537 30.300 -0.116 0.000 1.178 127 R HN 0.992 nan 8.270 nan 0.000 0.445 128 I N 7.272 127.811 120.570 -0.051 0.000 2.301 128 I HA 0.154 4.323 4.170 -0.002 0.000 0.292 128 I C 1.395 177.503 176.117 -0.015 0.000 1.046 128 I CA -0.211 61.071 61.300 -0.030 0.000 1.282 128 I CB 1.432 39.413 38.000 -0.031 0.000 1.409 128 I HN 0.704 nan 8.210 nan 0.000 0.484 129 I N 2.505 123.095 120.570 0.033 0.000 3.968 129 I HA 0.505 4.674 4.170 -0.002 0.000 0.328 129 I C 0.603 176.812 176.117 0.154 0.000 1.290 129 I CA 0.018 61.372 61.300 0.090 0.000 1.163 129 I CB 0.435 38.498 38.000 0.106 0.000 1.024 129 I HN 0.522 nan 8.210 nan 0.000 0.413 130 G N -0.014 108.885 108.800 0.164 0.000 2.718 130 G HA2 0.588 4.547 3.960 -0.002 0.000 0.295 130 G HA3 0.588 4.547 3.960 -0.002 0.000 0.295 130 G C -2.071 173.008 174.900 0.298 0.000 1.421 130 G CA -0.352 44.927 45.100 0.297 0.000 0.902 130 G HN 0.062 nan 8.290 nan 0.000 0.501 131 Y N -0.898 119.471 120.300 0.114 0.000 2.773 131 Y HA 0.812 5.361 4.550 -0.002 0.000 0.323 131 Y C 0.545 175.943 175.900 -0.837 0.000 1.183 131 Y CA -0.843 57.129 58.100 -0.214 0.000 1.144 131 Y CB 2.312 40.713 38.460 -0.099 0.000 1.340 131 Y HN 0.582 nan 8.280 nan 0.000 0.531 132 T N 1.094 115.159 114.554 -0.816 0.000 2.841 132 T HA 0.387 4.736 4.350 -0.002 0.000 0.283 132 T C -2.412 172.170 174.700 -0.197 0.000 1.000 132 T CA -2.418 59.298 62.100 -0.639 0.000 0.977 132 T CB 1.275 69.674 68.868 -0.781 0.000 0.979 132 T HN 0.264 nan 8.240 nan 0.000 0.446 133 P HA 0.058 nan 4.420 nan 0.000 0.234 133 P C 0.529 177.822 177.300 -0.012 0.000 1.167 133 P CA 0.513 63.603 63.100 -0.016 0.000 0.763 133 P CB 0.221 31.930 31.700 0.014 0.000 0.835 134 D N -1.028 119.364 120.400 -0.014 0.000 2.234 134 D HA 0.045 4.684 4.640 -0.002 0.000 0.205 134 D C 0.817 177.108 176.300 -0.014 0.000 0.962 134 D CA 0.930 54.934 54.000 0.007 0.000 0.855 134 D CB 0.155 41.000 40.800 0.075 0.000 0.951 134 D HN 0.214 nan 8.370 nan 0.000 0.500 135 L N 1.050 122.257 121.223 -0.027 0.000 2.333 135 L HA 0.288 4.627 4.340 -0.002 0.000 0.263 135 L C -0.136 176.727 176.870 -0.012 0.000 1.014 135 L CA -1.209 53.606 54.840 -0.041 0.000 0.820 135 L CB 2.279 44.311 42.059 -0.043 0.000 1.352 135 L HN -0.110 nan 8.230 nan 0.000 0.421 136 D N 0.168 120.567 120.400 -0.002 0.000 2.339 136 D HA 0.146 4.785 4.640 -0.002 0.000 0.245 136 D C -2.249 174.088 176.300 0.061 0.000 1.115 136 D CA -1.493 52.519 54.000 0.021 0.000 0.917 136 D CB 1.570 42.389 40.800 0.033 0.000 1.192 136 D HN 0.152 nan 8.370 nan 0.000 0.428 137 P HA -0.238 nan 4.420 nan 0.000 0.217 137 P C 1.195 178.622 177.300 0.212 0.000 1.162 137 P CA 1.695 64.832 63.100 0.063 0.000 0.901 137 P CB 0.196 31.886 31.700 -0.017 0.000 0.793 138 E N -1.123 119.155 120.200 0.131 0.000 2.012 138 E HA -0.163 4.186 4.350 -0.002 0.000 0.197 138 E C 2.060 178.738 176.600 0.131 0.000 1.007 138 E CA 1.822 58.304 56.400 0.137 0.000 0.816 138 E CB -0.955 28.799 29.700 0.091 0.000 0.762 138 E HN 0.209 nan 8.360 nan 0.000 0.451 139 T N 1.036 115.662 114.554 0.120 0.000 2.721 139 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 139 T C 2.024 176.730 174.700 0.012 0.000 1.038 139 T CA 1.301 63.464 62.100 0.104 0.000 1.145 139 T CB -0.272 68.656 68.868 0.100 0.000 0.858 139 T HN -0.034 nan 8.240 nan 0.000 0.459 140 V N 1.613 121.524 119.914 -0.005 0.000 2.270 140 V HA -0.152 3.967 4.120 -0.002 0.000 0.245 140 V C 2.422 178.365 176.094 -0.252 0.000 1.043 140 V CA 1.736 63.911 62.300 -0.209 0.000 1.014 140 V CB -0.565 31.214 31.823 -0.073 0.000 0.645 140 V HN 0.402 nan 8.190 nan 0.000 0.447 141 D N -0.094 120.365 120.400 0.098 0.000 2.149 141 D HA -0.236 4.403 4.640 -0.002 0.000 0.194 141 D C 1.869 178.283 176.300 0.190 0.000 1.001 141 D CA 2.025 56.163 54.000 0.230 0.000 0.849 141 D CB -0.268 40.718 40.800 0.311 0.000 0.939 141 D HN 0.552 nan 8.370 nan 0.000 0.449 142 D N 0.013 120.483 120.400 0.116 0.000 2.077 142 D HA -0.074 4.565 4.640 -0.002 0.000 0.196 142 D C 2.008 178.366 176.300 0.097 0.000 0.986 142 D CA 1.918 55.986 54.000 0.114 0.000 0.829 142 D CB -0.210 40.638 40.800 0.080 0.000 0.983 142 D HN 0.073 nan 8.370 nan 0.000 0.453 143 A N -0.206 122.611 122.820 -0.004 0.000 1.915 143 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 143 A C 2.157 179.837 177.584 0.159 0.000 1.198 143 A CA 1.872 53.917 52.037 0.012 0.000 0.647 143 A CB -1.333 17.576 19.000 -0.151 0.000 0.825 143 A HN 0.363 nan 8.150 nan 0.000 0.456 144 F N -0.100 119.938 119.950 0.146 0.000 2.102 144 F HA -0.036 4.490 4.527 -0.002 0.000 0.298 144 F C 2.863 178.836 175.800 0.287 0.000 1.105 144 F CA 0.359 58.478 58.000 0.199 0.000 1.239 144 F CB -1.312 37.783 39.000 0.159 0.000 0.991 144 F HN 0.282 nan 8.300 nan 0.000 0.474 145 A N 0.323 123.409 122.820 0.444 0.000 1.865 145 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 145 A C 2.376 180.184 177.584 0.373 0.000 1.191 145 A CA 1.996 54.271 52.037 0.397 0.000 0.623 145 A CB -0.863 18.332 19.000 0.324 0.000 0.826 145 A HN 0.301 nan 8.150 nan 0.000 0.444 146 R N -0.735 119.939 120.500 0.290 0.000 2.105 146 R HA -0.097 4.241 4.340 -0.002 0.000 0.239 146 R C 2.424 179.008 176.300 0.474 0.000 1.135 146 R CA 1.263 57.507 56.100 0.240 0.000 0.967 146 R CB -0.437 29.843 30.300 -0.032 0.000 0.861 146 R HN 0.543 nan 8.270 nan 0.000 0.442 147 A N 0.080 123.246 122.820 0.576 0.000 1.930 147 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 147 A C 1.808 179.600 177.584 0.347 0.000 1.175 147 A CA 1.094 53.392 52.037 0.435 0.000 0.627 147 A CB -0.479 18.629 19.000 0.180 0.000 0.815 147 A HN 0.207 nan 8.150 nan 0.000 0.443 148 F N -0.398 119.758 119.950 0.344 0.000 2.146 148 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 148 F C 2.434 178.482 175.800 0.413 0.000 1.096 148 F CA 1.667 59.764 58.000 0.161 0.000 1.275 148 F CB -0.531 38.302 39.000 -0.278 0.000 1.008 148 F HN 0.263 nan 8.300 nan 0.000 0.480 149 Q N 0.561 120.670 119.800 0.516 0.000 2.449 149 Q HA -0.129 4.210 4.340 -0.002 0.000 0.214 149 Q C 1.627 177.796 176.000 0.283 0.000 0.986 149 Q CA 1.121 57.149 55.803 0.376 0.000 0.893 149 Q CB -0.446 28.455 28.738 0.272 0.000 0.940 149 Q HN 0.299 nan 8.270 nan 0.000 0.477 150 V N -1.274 118.777 119.914 0.228 0.000 3.235 150 V HA -0.073 4.046 4.120 -0.002 0.000 0.259 150 V C 0.970 176.940 176.094 -0.207 0.000 1.133 150 V CA 1.076 63.355 62.300 -0.035 0.000 1.128 150 V CB -0.425 31.299 31.823 -0.166 0.000 0.757 150 V HN 0.461 nan 8.190 nan 0.000 0.469 151 W N 0.002 121.474 121.300 0.286 0.000 2.735 151 W HA 0.008 4.667 4.660 -0.002 0.000 0.264 151 W C 2.720 179.337 176.519 0.163 0.000 1.233 151 W CA 0.712 58.196 57.345 0.231 0.000 1.408 151 W CB -0.170 29.474 29.460 0.306 0.000 1.038 151 W HN 0.198 nan 8.180 nan 0.000 0.603 152 S N -0.173 115.768 115.700 0.401 0.000 2.383 152 S HA -0.187 4.282 4.470 -0.002 0.000 0.227 152 S C 1.253 175.927 174.600 0.123 0.000 1.026 152 S CA 1.406 59.705 58.200 0.166 0.000 0.981 152 S CB -0.663 62.608 63.200 0.119 0.000 0.818 152 S HN 0.072 nan 8.310 nan 0.000 0.472 153 D N 1.547 122.028 120.400 0.135 0.000 2.271 153 D HA -0.080 4.559 4.640 -0.002 0.000 0.207 153 D C 1.824 178.166 176.300 0.070 0.000 0.983 153 D CA 1.457 55.508 54.000 0.084 0.000 0.878 153 D CB -0.143 40.695 40.800 0.064 0.000 0.920 153 D HN 0.601 nan 8.370 nan 0.000 0.479 154 V N -3.296 116.676 119.914 0.098 0.000 3.477 154 V HA 0.301 4.419 4.120 -0.002 0.000 0.297 154 V C 0.514 176.674 176.094 0.109 0.000 1.433 154 V CA 0.543 62.900 62.300 0.095 0.000 1.052 154 V CB 0.453 32.341 31.823 0.108 0.000 0.895 154 V HN 0.087 nan 8.190 nan 0.000 0.438 155 T N -3.733 110.884 114.554 0.105 0.000 2.865 155 T HA 0.625 4.974 4.350 -0.002 0.000 0.294 155 T C -2.883 171.839 174.700 0.037 0.000 1.119 155 T CA -1.503 60.650 62.100 0.087 0.000 1.007 155 T CB 1.640 70.558 68.868 0.084 0.000 1.225 155 T HN -0.030 nan 8.240 nan 0.000 0.515 156 P HA 0.236 nan 4.420 nan 0.000 0.251 156 P C -0.183 177.089 177.300 -0.046 0.000 1.251 156 P CA 0.139 63.249 63.100 0.017 0.000 0.763 156 P CB -0.235 31.498 31.700 0.056 0.000 1.067 157 L N 0.567 121.713 121.223 -0.128 0.000 2.305 157 L HA 0.274 4.613 4.340 -0.002 0.000 0.281 157 L C 0.810 177.397 176.870 -0.473 0.000 1.085 157 L CA -0.190 54.451 54.840 -0.331 0.000 0.813 157 L CB 0.675 42.437 42.059 -0.494 0.000 1.157 157 L HN -0.110 nan 8.230 nan 0.000 0.436 158 R N 3.497 123.681 120.500 -0.528 0.000 2.561 158 R HA 0.588 4.927 4.340 -0.002 0.000 0.297 158 R C -1.576 174.410 176.300 -0.524 0.000 0.969 158 R CA -0.671 55.168 56.100 -0.436 0.000 0.879 158 R CB 1.696 31.883 30.300 -0.188 0.000 1.178 158 R HN 0.213 nan 8.270 nan 0.000 0.445 159 F N 0.667 120.571 119.950 -0.078 0.000 2.469 159 F HA 0.450 4.976 4.527 -0.002 0.000 0.332 159 F C 0.120 175.846 175.800 -0.123 0.000 1.103 159 F CA -0.776 57.117 58.000 -0.179 0.000 0.979 159 F CB 2.273 41.049 39.000 -0.374 0.000 1.137 159 F HN 0.380 nan 8.300 nan 0.000 0.463 160 S N 2.074 117.776 115.700 0.002 0.000 2.707 160 S HA 0.565 5.034 4.470 -0.002 0.000 0.303 160 S C -0.567 173.841 174.600 -0.320 0.000 1.132 160 S CA -1.057 57.087 58.200 -0.093 0.000 1.046 160 S CB 1.664 64.817 63.200 -0.078 0.000 1.004 160 S HN 0.665 nan 8.310 nan 0.000 0.483 161 R N 2.849 123.030 120.500 -0.532 0.000 2.643 161 R HA 0.509 4.848 4.340 -0.002 0.000 0.270 161 R C -0.271 175.791 176.300 -0.397 0.000 1.061 161 R CA -0.047 55.497 56.100 -0.926 0.000 1.107 161 R CB -0.044 29.669 30.300 -0.978 0.000 0.999 161 R HN 0.784 nan 8.270 nan 0.000 0.460 162 I N -0.419 119.917 120.570 -0.390 0.000 2.934 162 I HA 0.427 4.596 4.170 -0.002 0.000 0.306 162 I C -0.737 175.289 176.117 -0.151 0.000 1.110 162 I CA -1.097 60.130 61.300 -0.122 0.000 1.019 162 I CB 2.548 40.486 38.000 -0.103 0.000 1.227 162 I HN 0.723 nan 8.210 nan 0.000 0.434 163 H N 0.387 119.418 119.070 -0.065 0.000 2.755 163 H HA 0.459 5.014 4.556 -0.002 0.000 0.273 163 H C -1.030 174.297 175.328 -0.002 0.000 1.055 163 H CA 0.015 56.050 56.048 -0.021 0.000 1.191 163 H CB 0.458 30.223 29.762 0.005 0.000 1.536 163 H HN 0.542 nan 8.280 nan 0.000 0.529 164 D N -0.330 120.119 120.400 0.083 0.000 2.931 164 D HA 0.460 5.099 4.640 -0.002 0.000 0.215 164 D C 0.099 176.416 176.300 0.028 0.000 1.297 164 D CA 0.663 54.697 54.000 0.057 0.000 0.892 164 D CB 1.660 42.498 40.800 0.064 0.000 1.642 164 D HN 0.429 nan 8.370 nan 0.000 0.560 165 G N 2.191 111.005 108.800 0.024 0.000 2.353 165 G HA2 0.094 4.053 3.960 -0.002 0.000 0.615 165 G HA3 0.094 4.053 3.960 -0.002 0.000 0.615 165 G C -1.072 173.836 174.900 0.013 0.000 1.280 165 G CA -0.871 44.239 45.100 0.017 0.000 1.000 165 G HN 0.403 nan 8.290 nan 0.000 0.516 166 E N 0.418 120.626 120.200 0.013 0.000 1.996 166 E HA 0.646 4.995 4.350 -0.002 0.000 0.280 166 E C 0.749 177.350 176.600 0.001 0.000 1.092 166 E CA 0.653 57.064 56.400 0.018 0.000 0.862 166 E CB 0.423 30.139 29.700 0.027 0.000 1.066 166 E HN 1.102 nan 8.360 nan 0.000 0.396 167 A N 3.798 126.612 122.820 -0.011 0.000 2.259 167 A HA 0.179 4.498 4.320 -0.002 0.000 0.278 167 A C 0.777 178.342 177.584 -0.032 0.000 1.107 167 A CA -0.151 51.858 52.037 -0.046 0.000 0.828 167 A CB 0.390 19.345 19.000 -0.075 0.000 1.111 167 A HN 0.777 nan 8.150 nan 0.000 0.498 168 D N -0.631 119.707 120.400 -0.103 0.000 2.123 168 D HA 0.014 4.653 4.640 -0.002 0.000 0.200 168 D C 0.067 176.352 176.300 -0.026 0.000 0.976 168 D CA 1.450 55.358 54.000 -0.153 0.000 0.831 168 D CB 0.113 40.593 40.800 -0.534 0.000 0.974 168 D HN 0.414 nan 8.370 nan 0.000 0.469 169 I N 2.015 122.561 120.570 -0.040 0.000 2.411 169 I HA 0.126 4.295 4.170 -0.002 0.000 0.284 169 I C -0.424 175.736 176.117 0.071 0.000 1.012 169 I CA -0.370 60.970 61.300 0.068 0.000 1.119 169 I CB 1.600 39.621 38.000 0.036 0.000 1.261 169 I HN -0.268 nan 8.210 nan 0.000 0.448 170 M N 7.557 127.219 119.600 0.102 0.000 2.080 170 M HA 0.460 4.939 4.480 -0.002 0.000 0.350 170 M C -0.400 175.968 176.300 0.113 0.000 1.173 170 M CA -0.284 55.077 55.300 0.102 0.000 1.052 170 M CB 1.000 33.679 32.600 0.133 0.000 1.577 170 M HN 0.368 nan 8.290 nan 0.000 0.455 171 I N 3.823 124.425 120.570 0.053 0.000 2.321 171 I HA 0.355 4.523 4.170 -0.002 0.000 0.291 171 I C 0.107 176.231 176.117 0.012 0.000 0.998 171 I CA -0.314 60.963 61.300 -0.038 0.000 1.227 171 I CB 1.099 38.875 38.000 -0.374 0.000 1.368 171 I HN 0.602 nan 8.210 nan 0.000 0.466 172 N N 5.332 124.109 118.700 0.129 0.000 2.494 172 N HA 0.514 5.252 4.740 -0.002 0.000 0.270 172 N C -1.619 174.006 175.510 0.192 0.000 1.285 172 N CA -0.601 52.570 53.050 0.202 0.000 0.812 172 N CB 1.729 40.383 38.487 0.278 0.000 1.557 172 N HN 0.157 nan 8.380 nan 0.000 0.487 173 F N 0.258 120.326 119.950 0.197 0.000 2.443 173 F HA 0.786 5.312 4.527 -0.002 0.000 0.335 173 F C 1.216 177.152 175.800 0.226 0.000 1.104 173 F CA -0.292 57.841 58.000 0.222 0.000 1.013 173 F CB 2.040 41.118 39.000 0.130 0.000 1.136 173 F HN 0.480 nan 8.300 nan 0.000 0.470 174 G N 2.003 111.045 108.800 0.403 0.000 2.677 174 G HA2 0.651 4.610 3.960 -0.002 0.000 0.291 174 G HA3 0.651 4.610 3.960 -0.002 0.000 0.291 174 G C -1.927 173.090 174.900 0.195 0.000 1.435 174 G CA -1.191 44.074 45.100 0.276 0.000 0.826 174 G HN 0.669 nan 8.290 nan 0.000 0.491 175 R N -0.823 119.783 120.500 0.177 0.000 2.803 175 R HA 0.620 4.959 4.340 -0.002 0.000 0.276 175 R C 0.173 176.632 176.300 0.265 0.000 0.978 175 R CA -0.618 55.584 56.100 0.169 0.000 0.939 175 R CB 1.224 31.621 30.300 0.161 0.000 1.179 175 R HN 0.743 nan 8.270 nan 0.000 0.472 176 W N 0.391 121.810 121.300 0.198 0.000 1.816 176 W HA -0.383 4.276 4.660 -0.002 0.000 0.276 176 W C 0.531 177.179 176.519 0.216 0.000 1.064 176 W CA 1.652 59.103 57.345 0.177 0.000 1.013 176 W CB -1.000 28.540 29.460 0.132 0.000 0.878 176 W HN 0.633 nan 8.180 nan 0.000 0.555 177 E N 2.333 122.844 120.200 0.519 0.000 2.029 177 E HA 0.050 4.399 4.350 -0.002 0.000 0.276 177 E C 0.263 177.076 176.600 0.355 0.000 1.163 177 E CA 0.203 56.811 56.400 0.347 0.000 0.909 177 E CB -0.461 29.343 29.700 0.174 0.000 1.046 177 E HN 0.331 nan 8.360 nan 0.000 0.406 178 H N 3.333 122.430 119.070 0.045 0.000 2.490 178 H HA 0.398 4.952 4.556 -0.002 0.000 0.285 178 H C 0.698 176.017 175.328 -0.015 0.000 1.127 178 H CA -0.759 55.309 56.048 0.032 0.000 0.993 178 H CB -0.414 29.359 29.762 0.019 0.000 1.653 178 H HN 0.557 nan 8.280 nan 0.000 0.557 179 G N 2.350 111.099 108.800 -0.085 0.000 2.303 179 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.260 179 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.260 179 G C -0.137 174.687 174.900 -0.126 0.000 1.106 179 G CA 0.303 45.350 45.100 -0.088 0.000 0.900 179 G HN 0.689 nan 8.290 nan 0.000 0.495 180 D N -2.529 117.781 120.400 -0.150 0.000 2.601 180 D HA 0.336 4.975 4.640 -0.002 0.000 0.350 180 D C 1.545 177.781 176.300 -0.106 0.000 1.386 180 D CA 1.262 55.227 54.000 -0.058 0.000 0.929 180 D CB -0.656 40.209 40.800 0.107 0.000 1.456 180 D HN 1.629 nan 8.370 nan 0.000 0.430 181 G N 0.187 108.862 108.800 -0.208 0.000 2.212 181 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.266 181 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.266 181 G C -0.262 174.321 174.900 -0.528 0.000 0.978 181 G CA 0.538 45.412 45.100 -0.377 0.000 0.632 181 G HN 0.370 nan 8.290 nan 0.000 0.537 182 Y N 2.296 122.522 120.300 -0.124 0.000 2.944 182 Y HA 0.443 4.992 4.550 -0.002 0.000 0.335 182 Y C -1.826 174.028 175.900 -0.076 0.000 1.075 182 Y CA -2.386 55.617 58.100 -0.162 0.000 1.240 182 Y CB 1.191 39.436 38.460 -0.359 0.000 1.167 182 Y HN 0.071 nan 8.280 nan 0.000 0.555 183 P HA 0.043 nan 4.420 nan 0.000 0.272 183 P C -0.297 177.108 177.300 0.175 0.000 1.230 183 P CA 0.129 63.357 63.100 0.213 0.000 0.788 183 P CB 1.182 33.046 31.700 0.273 0.000 0.949 184 F N 0.861 120.937 119.950 0.210 0.000 2.266 184 F HA 0.256 4.782 4.527 -0.002 0.000 0.306 184 F C 1.500 177.117 175.800 -0.305 0.000 1.016 184 F CA 0.078 58.032 58.000 -0.076 0.000 1.127 184 F CB -0.093 38.742 39.000 -0.275 0.000 1.735 184 F HN 0.307 nan 8.300 nan 0.000 0.540 185 D N -1.671 118.503 120.400 -0.377 0.000 2.672 185 D HA 0.359 4.998 4.640 -0.002 0.000 0.287 185 D C 0.556 176.323 176.300 -0.887 0.000 1.559 185 D CA 0.432 53.992 54.000 -0.734 0.000 0.796 185 D CB 0.038 40.740 40.800 -0.163 0.000 1.181 185 D HN 0.781 nan 8.370 nan 0.000 0.458 186 G N 0.828 109.044 108.800 -0.973 0.000 2.584 186 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.229 186 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.229 186 G C -0.391 174.342 174.900 -0.278 0.000 1.320 186 G CA -0.630 44.165 45.100 -0.509 0.000 0.891 186 G HN 0.310 nan 8.290 nan 0.000 0.573 187 K N 1.144 121.465 120.400 -0.132 0.000 2.440 187 K HA 0.257 4.575 4.320 -0.002 0.000 0.270 187 K C 0.983 177.493 176.600 -0.150 0.000 0.980 187 K CA 0.892 57.099 56.287 -0.133 0.000 0.953 187 K CB -0.089 32.352 32.500 -0.098 0.000 0.925 187 K HN 0.726 nan 8.250 nan 0.000 0.497 188 D N -0.483 119.830 120.400 -0.144 0.000 3.824 188 D HA -0.262 4.376 4.640 -0.002 0.000 0.275 188 D C 0.785 176.990 176.300 -0.159 0.000 2.108 188 D CA 1.754 55.689 54.000 -0.108 0.000 1.125 188 D CB -1.034 39.722 40.800 -0.073 0.000 0.951 188 D HN 0.840 nan 8.370 nan 0.000 1.140 189 G N -1.068 107.671 108.800 -0.101 0.000 2.566 189 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.280 189 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.280 189 G C 0.094 174.917 174.900 -0.129 0.000 1.225 189 G CA 0.400 45.461 45.100 -0.065 0.000 0.966 189 G HN 0.952 nan 8.290 nan 0.000 0.560 190 L N 0.784 121.979 121.223 -0.046 0.000 2.499 190 L HA 0.318 4.657 4.340 -0.002 0.000 0.273 190 L C 1.662 178.372 176.870 -0.266 0.000 1.195 190 L CA -0.192 54.631 54.840 -0.028 0.000 0.882 190 L CB 0.159 42.334 42.059 0.193 0.000 1.133 190 L HN 0.502 nan 8.230 nan 0.000 0.483 191 L N 2.638 123.652 121.223 -0.348 0.000 2.609 191 L HA 0.453 4.792 4.340 -0.002 0.000 0.230 191 L C 0.760 177.365 176.870 -0.442 0.000 1.064 191 L CA 0.372 54.907 54.840 -0.508 0.000 0.873 191 L CB 0.499 42.195 42.059 -0.605 0.000 1.139 191 L HN 0.883 nan 8.230 nan 0.000 0.490 192 A N -0.932 121.666 122.820 -0.371 0.000 2.536 192 A HA 0.632 4.950 4.320 -0.002 0.000 0.293 192 A C -1.598 175.888 177.584 -0.163 0.000 1.119 192 A CA -0.447 51.316 52.037 -0.457 0.000 0.654 192 A CB 1.217 19.728 19.000 -0.814 0.000 1.291 192 A HN 0.316 nan 8.150 nan 0.000 0.439 193 H N -1.655 117.269 119.070 -0.243 0.000 3.024 193 H HA 0.799 5.354 4.556 -0.002 0.000 0.324 193 H C -1.003 173.995 175.328 -0.550 0.000 1.347 193 H CA -0.457 55.368 56.048 -0.372 0.000 1.182 193 H CB 1.164 30.778 29.762 -0.247 0.000 1.889 193 H HN 1.878 nan 8.280 nan 0.000 0.528 194 A N 1.558 124.096 122.820 -0.470 0.000 2.594 194 A HA 0.628 4.947 4.320 -0.002 0.000 0.291 194 A C -2.034 175.158 177.584 -0.654 0.000 1.105 194 A CA -0.803 50.937 52.037 -0.495 0.000 0.694 194 A CB 1.637 20.497 19.000 -0.233 0.000 1.291 194 A HN 0.386 nan 8.150 nan 0.000 0.410 195 F N 0.866 120.751 119.950 -0.109 0.000 2.450 195 F HA 0.654 5.180 4.527 -0.002 0.000 0.332 195 F C 1.052 176.819 175.800 -0.054 0.000 1.093 195 F CA -0.009 57.929 58.000 -0.104 0.000 1.003 195 F CB 1.770 40.718 39.000 -0.088 0.000 1.151 195 F HN 0.791 nan 8.300 nan 0.000 0.474 196 A N 3.186 126.064 122.820 0.097 0.000 2.448 196 A HA 0.373 4.692 4.320 -0.002 0.000 0.239 196 A C -2.413 175.083 177.584 -0.147 0.000 1.080 196 A CA -1.213 50.809 52.037 -0.024 0.000 0.779 196 A CB -0.623 18.348 19.000 -0.049 0.000 1.026 196 A HN 0.496 nan 8.150 nan 0.000 0.499 197 P HA 0.335 nan 4.420 nan 0.000 0.264 197 P C 0.437 177.305 177.300 -0.720 0.000 1.179 197 P CA 1.581 64.009 63.100 -1.120 0.000 0.763 197 P CB 0.492 31.256 31.700 -1.561 0.000 0.806 198 G N 0.558 108.965 108.800 -0.655 0.000 2.336 198 G HA2 0.354 4.313 3.960 -0.002 0.000 0.300 198 G HA3 0.354 4.313 3.960 -0.002 0.000 0.300 198 G C -0.675 174.243 174.900 0.030 0.000 1.375 198 G CA -0.361 44.616 45.100 -0.206 0.000 0.885 198 G HN 0.583 nan 8.290 nan 0.000 0.599 199 T N -1.252 113.328 114.554 0.044 0.000 2.726 199 T HA 0.687 5.036 4.350 -0.002 0.000 0.294 199 T C 1.599 176.321 174.700 0.036 0.000 1.013 199 T CA 1.109 63.256 62.100 0.078 0.000 0.996 199 T CB 1.040 69.939 68.868 0.051 0.000 1.016 199 T HN 2.739 nan 8.240 nan 0.000 0.529 200 G N -0.166 108.654 108.800 0.033 0.000 2.536 200 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.280 200 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.280 200 G C 0.843 175.734 174.900 -0.015 0.000 1.152 200 G CA 0.219 45.314 45.100 -0.009 0.000 0.970 200 G HN 1.410 nan 8.290 nan 0.000 0.549 201 V N 3.523 123.367 119.914 -0.115 0.000 3.510 201 V HA 0.374 4.492 4.120 -0.002 0.000 0.270 201 V C 2.105 178.146 176.094 -0.089 0.000 1.201 201 V CA 1.707 63.901 62.300 -0.178 0.000 1.166 201 V CB -0.854 30.661 31.823 -0.512 0.000 0.825 201 V HN 1.611 nan 8.190 nan 0.000 0.484 202 G N -0.316 108.475 108.800 -0.014 0.000 2.265 202 G HA2 0.363 4.322 3.960 -0.002 0.000 0.240 202 G HA3 0.363 4.322 3.960 -0.002 0.000 0.240 202 G C 1.188 176.257 174.900 0.283 0.000 1.270 202 G CA 0.447 45.604 45.100 0.096 0.000 0.901 202 G HN 1.134 nan 8.290 nan 0.000 0.507 203 G N 2.284 111.279 108.800 0.324 0.000 2.241 203 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 203 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 203 G C 0.291 175.374 174.900 0.306 0.000 0.998 203 G CA 0.321 45.696 45.100 0.460 0.000 0.621 203 G HN 0.827 nan 8.290 nan 0.000 0.519 204 D N 1.173 121.738 120.400 0.275 0.000 2.472 204 D HA 0.492 5.131 4.640 -0.002 0.000 0.237 204 D C 0.260 176.529 176.300 -0.052 0.000 1.141 204 D CA 0.918 55.000 54.000 0.137 0.000 0.875 204 D CB 1.069 41.965 40.800 0.160 0.000 1.192 204 D HN 0.203 nan 8.370 nan 0.000 0.450 205 S N 1.251 116.880 115.700 -0.118 0.000 2.707 205 S HA 0.341 4.810 4.470 -0.002 0.000 0.312 205 S C -0.794 173.711 174.600 -0.158 0.000 1.116 205 S CA -0.742 57.348 58.200 -0.183 0.000 1.078 205 S CB 0.653 63.908 63.200 0.091 0.000 0.997 205 S HN 0.357 nan 8.310 nan 0.000 0.477 206 H N 1.241 120.211 119.070 -0.166 0.000 2.529 206 H HA 0.614 5.169 4.556 -0.002 0.000 0.348 206 H C -1.208 173.917 175.328 -0.339 0.000 1.152 206 H CA -0.811 55.206 56.048 -0.052 0.000 1.202 206 H CB 1.208 31.018 29.762 0.082 0.000 1.562 206 H HN 0.414 nan 8.280 nan 0.000 0.515 207 F N 0.465 120.345 119.950 -0.117 0.000 2.520 207 F HA 0.127 4.654 4.527 -0.002 0.000 0.322 207 F C 0.187 175.873 175.800 -0.190 0.000 1.103 207 F CA -1.161 56.657 58.000 -0.303 0.000 0.926 207 F CB 1.335 39.832 39.000 -0.840 0.000 1.154 207 F HN 0.509 nan 8.300 nan 0.000 0.453 208 D N 2.075 122.126 120.400 -0.581 0.000 2.363 208 D HA -0.038 4.601 4.640 -0.002 0.000 0.263 208 D C 0.762 177.136 176.300 0.124 0.000 1.258 208 D CA 0.462 54.015 54.000 -0.746 0.000 0.907 208 D CB 0.629 40.711 40.800 -1.197 0.000 1.107 208 D HN 0.607 nan 8.370 nan 0.000 0.495 209 D N 2.241 122.778 120.400 0.229 0.000 2.378 209 D HA -0.105 4.533 4.640 -0.002 0.000 0.222 209 D C 0.452 176.847 176.300 0.158 0.000 0.980 209 D CA 0.655 54.852 54.000 0.328 0.000 0.907 209 D CB 0.326 41.290 40.800 0.272 0.000 0.899 209 D HN 0.364 nan 8.370 nan 0.000 0.527 210 D N 0.181 120.588 120.400 0.011 0.000 2.328 210 D HA -0.002 4.637 4.640 -0.002 0.000 0.226 210 D C 0.132 176.358 176.300 -0.123 0.000 1.066 210 D CA 0.313 54.280 54.000 -0.054 0.000 0.861 210 D CB 0.294 41.016 40.800 -0.131 0.000 0.912 210 D HN 0.262 nan 8.370 nan 0.000 0.521 211 E N 0.871 120.956 120.200 -0.193 0.000 2.242 211 E HA 0.155 4.504 4.350 -0.002 0.000 0.275 211 E C -0.058 176.286 176.600 -0.428 0.000 1.002 211 E CA -0.977 55.172 56.400 -0.419 0.000 0.841 211 E CB 1.991 31.174 29.700 -0.863 0.000 1.109 211 E HN -0.036 nan 8.360 nan 0.000 0.394 212 L N 3.956 124.953 121.223 -0.377 0.000 2.415 212 L HA 0.161 4.500 4.340 -0.002 0.000 0.269 212 L C -0.971 175.709 176.870 -0.316 0.000 1.244 212 L CA -0.333 54.339 54.840 -0.279 0.000 1.113 212 L CB -0.737 41.169 42.059 -0.255 0.000 1.352 212 L HN 0.344 nan 8.230 nan 0.000 0.433 213 W N 4.605 125.901 121.300 -0.007 0.000 2.251 213 W HA 0.420 5.079 4.660 -0.002 0.000 0.327 213 W C 0.865 177.358 176.519 -0.042 0.000 1.361 213 W CA 0.062 57.417 57.345 0.017 0.000 1.234 213 W CB 0.729 30.227 29.460 0.063 0.000 1.212 213 W HN 0.459 nan 8.180 nan 0.000 0.557 214 T N 2.527 117.211 114.554 0.217 0.000 2.778 214 T HA 0.225 4.574 4.350 -0.002 0.000 0.293 214 T C -0.146 174.619 174.700 0.108 0.000 1.144 214 T CA -0.838 61.303 62.100 0.068 0.000 1.010 214 T CB 1.145 69.976 68.868 -0.061 0.000 1.325 214 T HN 0.038 nan 8.240 nan 0.000 0.515 215 L N 1.768 123.018 121.223 0.046 0.000 2.645 215 L HA 0.320 4.658 4.340 -0.002 0.000 0.234 215 L C 1.814 178.726 176.870 0.070 0.000 1.165 215 L CA 1.478 56.374 54.840 0.094 0.000 0.944 215 L CB -1.033 41.078 42.059 0.086 0.000 1.149 215 L HN 1.139 nan 8.230 nan 0.000 0.446 216 G N -0.492 108.263 108.800 -0.075 0.000 2.254 216 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.225 216 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.225 216 G C 0.704 175.109 174.900 -0.824 0.000 1.003 216 G CA -0.011 44.812 45.100 -0.462 0.000 0.622 216 G HN 0.444 nan 8.290 nan 0.000 0.507 217 E N 1.041 121.009 120.200 -0.387 0.000 2.651 217 E HA 0.479 4.828 4.350 -0.002 0.000 0.213 217 E C 0.908 177.447 176.600 -0.101 0.000 1.028 217 E CA 0.058 56.319 56.400 -0.232 0.000 1.183 217 E CB 0.698 30.375 29.700 -0.038 0.000 1.188 217 E HN 1.565 nan 8.360 nan 0.000 0.444 218 G N 1.887 110.607 108.800 -0.134 0.000 2.712 218 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.683 218 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.683 218 G C -0.433 174.448 174.900 -0.033 0.000 1.320 218 G CA -0.855 44.197 45.100 -0.081 0.000 0.847 218 G HN 0.325 nan 8.290 nan 0.000 0.553 219 Q N -0.988 118.799 119.800 -0.023 0.000 2.310 219 Q HA 0.344 4.683 4.340 -0.002 0.000 0.315 219 Q C 0.197 176.272 176.000 0.125 0.000 1.081 219 Q CA 0.267 56.075 55.803 0.009 0.000 0.981 219 Q CB 0.382 29.087 28.738 -0.055 0.000 1.184 219 Q HN 0.828 nan 8.270 nan 0.000 0.389 220 V N 4.109 124.040 119.914 0.029 0.000 2.555 220 V HA 0.524 4.643 4.120 -0.002 0.000 0.302 220 V C -0.634 175.421 176.094 -0.066 0.000 1.038 220 V CA -0.770 61.480 62.300 -0.085 0.000 0.887 220 V CB 2.003 33.651 31.823 -0.292 0.000 0.991 220 V HN 0.592 nan 8.190 nan 0.000 0.434 221 V N 4.477 124.338 119.914 -0.089 0.000 2.568 221 V HA 0.363 4.482 4.120 -0.002 0.000 0.276 221 V C -0.005 176.063 176.094 -0.044 0.000 1.002 221 V CA -0.545 61.744 62.300 -0.019 0.000 0.879 221 V CB 1.431 33.335 31.823 0.135 0.000 1.040 221 V HN 0.873 nan 8.190 nan 0.000 0.457 222 R N 3.353 123.839 120.500 -0.023 0.000 2.316 222 R HA 0.513 4.852 4.340 -0.002 0.000 0.314 222 R C 0.000 176.344 176.300 0.073 0.000 1.069 222 R CA -0.222 55.952 56.100 0.123 0.000 0.959 222 R CB 1.342 31.762 30.300 0.200 0.000 0.987 222 R HN 0.656 nan 8.270 nan 0.000 0.446 223 V N 1.789 121.729 119.914 0.043 0.000 2.953 223 V HA 0.452 4.571 4.120 -0.002 0.000 0.304 223 V C -0.353 175.725 176.094 -0.027 0.000 1.073 223 V CA -0.572 61.739 62.300 0.018 0.000 1.064 223 V CB 1.454 33.245 31.823 -0.053 0.000 1.047 223 V HN 0.591 nan 8.190 nan 0.000 0.478 224 K N 2.503 122.891 120.400 -0.020 0.000 2.267 224 K HA 0.530 4.849 4.320 -0.002 0.000 0.246 224 K C -0.532 175.955 176.600 -0.188 0.000 0.954 224 K CA -0.386 55.751 56.287 -0.250 0.000 0.824 224 K CB 1.431 33.738 32.500 -0.321 0.000 1.167 224 K HN 0.923 nan 8.250 nan 0.000 0.431 225 Y N -0.132 120.163 120.300 -0.007 0.000 2.903 225 Y HA -0.380 4.168 4.550 -0.002 0.000 0.466 225 Y C 1.366 177.218 175.900 -0.080 0.000 1.201 225 Y CA 1.651 59.728 58.100 -0.038 0.000 2.493 225 Y CB -1.963 36.451 38.460 -0.076 0.000 1.237 225 Y HN 0.917 nan 8.280 nan 0.000 0.633 226 G N 0.410 109.311 108.800 0.168 0.000 2.578 226 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.275 226 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.275 226 G C 0.168 174.928 174.900 -0.232 0.000 1.271 226 G CA 0.789 45.708 45.100 -0.301 0.000 0.941 226 G HN 1.727 nan 8.290 nan 0.000 0.564 227 N N -0.116 118.368 118.700 -0.359 0.000 2.238 227 N HA 0.575 5.314 4.740 -0.002 0.000 0.222 227 N C 0.725 176.173 175.510 -0.104 0.000 1.133 227 N CA 1.192 54.174 53.050 -0.113 0.000 0.854 227 N CB 1.021 39.520 38.487 0.020 0.000 1.041 227 N HN 1.485 nan 8.380 nan 0.000 0.510 228 A N -0.493 122.226 122.820 -0.168 0.000 2.622 228 A HA 0.107 4.426 4.320 -0.002 0.000 0.283 228 A C -0.054 177.462 177.584 -0.114 0.000 0.998 228 A CA -0.503 51.466 52.037 -0.113 0.000 0.985 228 A CB -0.095 18.847 19.000 -0.097 0.000 1.236 228 A HN 0.270 nan 8.150 nan 0.000 0.559 229 D N 0.868 121.197 120.400 -0.118 0.000 2.662 229 D HA 0.214 4.853 4.640 -0.002 0.000 0.233 229 D C 1.259 177.499 176.300 -0.100 0.000 1.129 229 D CA 2.598 56.524 54.000 -0.122 0.000 0.851 229 D CB 0.180 40.898 40.800 -0.136 0.000 1.152 229 D HN 0.928 nan 8.370 nan 0.000 0.507 230 G N 3.555 112.301 108.800 -0.090 0.000 2.231 230 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.206 230 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.206 230 G C 0.139 174.995 174.900 -0.073 0.000 0.996 230 G CA -0.185 44.872 45.100 -0.072 0.000 0.645 230 G HN 0.557 nan 8.290 nan 0.000 0.498 231 E N 0.285 120.444 120.200 -0.069 0.000 2.319 231 E HA 0.521 4.869 4.350 -0.002 0.000 0.268 231 E C -0.281 176.347 176.600 0.046 0.000 1.050 231 E CA -0.601 55.754 56.400 -0.075 0.000 0.878 231 E CB 0.682 30.337 29.700 -0.076 0.000 1.066 231 E HN 0.205 nan 8.360 nan 0.000 0.406 232 Y N 0.069 120.309 120.300 -0.099 0.000 2.304 232 Y HA 0.055 4.604 4.550 -0.001 0.000 0.327 232 Y C 0.782 176.545 175.900 -0.227 0.000 1.209 232 Y CA -1.509 56.515 58.100 -0.127 0.000 1.299 232 Y CB 0.545 38.947 38.460 -0.095 0.000 1.249 232 Y HN 0.380 nan 8.280 nan 0.000 0.519 233 c N 3.128 121.609 118.600 -0.198 0.000 2.662 233 c HA 0.142 4.711 4.570 -0.002 0.000 0.420 233 c C 0.716 174.372 174.090 -0.722 0.000 1.314 233 c CA -0.754 55.218 56.329 -0.596 0.000 1.963 233 c CB -0.735 41.221 42.510 -0.924 0.000 2.686 233 c HN 0.678 nan 8.230 nan 0.000 0.609 234 K N 2.891 122.938 120.400 -0.590 0.000 2.292 234 K HA 0.449 4.768 4.320 -0.002 0.000 0.270 234 K C -1.364 175.136 176.600 -0.168 0.000 1.062 234 K CA -0.057 56.066 56.287 -0.274 0.000 0.916 234 K CB 0.035 32.528 32.500 -0.011 0.000 1.166 234 K HN 0.450 nan 8.250 nan 0.000 0.458 235 F N 5.601 125.662 119.950 0.185 0.000 2.427 235 F HA 0.416 4.942 4.527 -0.001 0.000 0.346 235 F C -1.640 174.266 175.800 0.177 0.000 1.120 235 F CA -2.487 55.642 58.000 0.215 0.000 1.033 235 F CB 0.938 40.018 39.000 0.134 0.000 1.126 235 F HN 0.494 nan 8.300 nan 0.000 0.462 236 P HA 0.485 nan 4.420 nan 0.000 0.280 236 P C -1.255 176.398 177.300 0.588 0.000 1.272 236 P CA -0.337 63.047 63.100 0.473 0.000 0.819 236 P CB 1.515 33.397 31.700 0.303 0.000 1.122 237 F N -0.944 119.176 119.950 0.283 0.000 2.576 237 F HA 0.647 5.173 4.527 -0.002 0.000 0.313 237 F C -1.578 174.157 175.800 -0.108 0.000 1.078 237 F CA -1.704 56.324 58.000 0.047 0.000 0.921 237 F CB 0.928 39.929 39.000 0.002 0.000 1.232 237 F HN 0.088 nan 8.300 nan 0.000 0.459 238 L N 4.374 125.303 121.223 -0.490 0.000 2.272 238 L HA 0.657 4.995 4.340 -0.002 0.000 0.289 238 L C -1.712 175.226 176.870 0.114 0.000 1.032 238 L CA -0.447 54.178 54.840 -0.358 0.000 0.810 238 L CB 1.067 42.789 42.059 -0.561 0.000 1.205 238 L HN 0.717 nan 8.230 nan 0.000 0.422 239 F N 5.931 125.894 119.950 0.021 0.000 2.573 239 F HA 0.376 4.902 4.527 -0.002 0.000 0.316 239 F C 0.397 176.349 175.800 0.254 0.000 1.148 239 F CA -0.769 57.401 58.000 0.283 0.000 0.940 239 F CB 1.003 40.256 39.000 0.422 0.000 1.214 239 F HN 0.663 nan 8.300 nan 0.000 0.448 240 N N 4.244 122.609 118.700 -0.557 0.000 2.754 240 N HA -0.179 4.560 4.740 -0.002 0.000 0.248 240 N C 0.403 175.790 175.510 -0.206 0.000 1.093 240 N CA 1.246 53.993 53.050 -0.506 0.000 0.699 240 N CB -1.122 36.944 38.487 -0.700 0.000 1.016 240 N HN 1.779 nan 8.380 nan 0.000 0.552 241 G N 0.283 109.013 108.800 -0.117 0.000 2.367 241 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.295 241 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.295 241 G C -0.402 174.429 174.900 -0.115 0.000 1.019 241 G CA 1.099 46.151 45.100 -0.080 0.000 1.224 241 G HN 0.646 nan 8.290 nan 0.000 0.510 242 K N -0.375 119.930 120.400 -0.158 0.000 2.610 242 K HA 0.271 4.589 4.320 -0.002 0.000 0.278 242 K C -0.715 175.630 176.600 -0.424 0.000 0.964 242 K CA -0.695 55.418 56.287 -0.291 0.000 0.859 242 K CB 1.351 33.628 32.500 -0.371 0.000 1.434 242 K HN 0.284 nan 8.250 nan 0.000 0.410 243 E N 1.817 121.734 120.200 -0.473 0.000 2.242 243 E HA 0.328 4.676 4.350 -0.002 0.000 0.275 243 E C -1.042 175.121 176.600 -0.728 0.000 1.002 243 E CA -0.585 55.558 56.400 -0.428 0.000 0.841 243 E CB 1.184 30.781 29.700 -0.171 0.000 1.109 243 E HN 0.316 nan 8.360 nan 0.000 0.394 244 Y N 1.136 121.186 120.300 -0.418 0.000 2.331 244 Y HA 0.210 4.758 4.550 -0.002 0.000 0.326 244 Y C 0.525 176.374 175.900 -0.086 0.000 1.020 244 Y CA -0.757 57.090 58.100 -0.421 0.000 1.136 244 Y CB 1.303 39.193 38.460 -0.950 0.000 1.157 244 Y HN 0.419 nan 8.280 nan 0.000 0.444 245 N N 1.644 120.385 118.700 0.068 0.000 2.251 245 N HA 0.097 4.836 4.740 -0.002 0.000 0.217 245 N C -0.482 174.629 175.510 -0.666 0.000 1.124 245 N CA 0.111 53.123 53.050 -0.062 0.000 0.843 245 N CB 0.734 39.187 38.487 -0.056 0.000 1.024 245 N HN 0.610 nan 8.380 nan 0.000 0.501 246 S N -1.515 113.885 115.700 -0.501 0.000 2.611 246 S HA 0.329 4.798 4.470 -0.002 0.000 0.268 246 S C -0.410 174.164 174.600 -0.043 0.000 1.156 246 S CA -0.800 56.993 58.200 -0.677 0.000 0.817 246 S CB 0.800 63.778 63.200 -0.371 0.000 1.122 246 S HN 0.067 nan 8.310 nan 0.000 0.466 247 c N 2.396 120.989 118.600 -0.012 0.000 2.700 247 c HA 0.766 5.335 4.570 -0.002 0.000 0.397 247 c C 1.089 175.089 174.090 -0.151 0.000 1.301 247 c CA 0.378 56.677 56.329 -0.050 0.000 2.219 247 c CB -0.170 42.332 42.510 -0.013 0.000 2.699 247 c HN 1.049 nan 8.230 nan 0.000 0.669 248 T N -1.819 112.538 114.554 -0.330 0.000 2.900 248 T HA 0.453 4.802 4.350 -0.002 0.000 0.303 248 T C -0.304 174.348 174.700 -0.081 0.000 1.142 248 T CA -0.567 61.389 62.100 -0.241 0.000 1.007 248 T CB 1.629 70.265 68.868 -0.387 0.000 1.156 248 T HN 0.658 nan 8.240 nan 0.000 0.490 249 D N -0.528 119.927 120.400 0.092 0.000 2.328 249 D HA 0.145 4.784 4.640 -0.002 0.000 0.221 249 D C 0.499 176.964 176.300 0.275 0.000 1.072 249 D CA -0.195 53.950 54.000 0.242 0.000 0.850 249 D CB -0.164 40.742 40.800 0.177 0.000 0.922 249 D HN 0.490 nan 8.370 nan 0.000 0.516 250 T N 0.131 114.824 114.554 0.230 0.000 2.940 250 T HA 0.392 4.741 4.350 -0.002 0.000 0.309 250 T C 1.476 176.442 174.700 0.444 0.000 1.056 250 T CA 0.998 63.267 62.100 0.281 0.000 1.137 250 T CB 0.763 69.762 68.868 0.218 0.000 0.976 250 T HN 0.487 nan 8.240 nan 0.000 0.547 251 G N 2.521 111.539 108.800 0.364 0.000 2.155 251 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.257 251 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.257 251 G C 0.155 175.155 174.900 0.166 0.000 0.983 251 G CA 0.363 45.665 45.100 0.336 0.000 0.676 251 G HN 0.705 nan 8.290 nan 0.000 0.528 252 R N -0.574 120.040 120.500 0.190 0.000 2.740 252 R HA 0.772 5.111 4.340 -0.002 0.000 0.282 252 R C 1.087 177.479 176.300 0.153 0.000 0.969 252 R CA 0.050 56.244 56.100 0.156 0.000 0.918 252 R CB 1.408 31.858 30.300 0.250 0.000 1.175 252 R HN 0.018 nan 8.270 nan 0.000 0.464 253 S N 0.712 116.490 115.700 0.130 0.000 2.497 253 S HA -0.033 4.435 4.470 -0.002 0.000 0.221 253 S C 0.388 175.051 174.600 0.104 0.000 1.037 253 S CA 0.569 58.832 58.200 0.105 0.000 0.920 253 S CB 0.201 63.449 63.200 0.079 0.000 0.800 253 S HN 0.778 nan 8.310 nan 0.000 0.505 254 D N 1.093 121.579 120.400 0.144 0.000 2.347 254 D HA 0.252 4.891 4.640 -0.002 0.000 0.213 254 D C 1.340 177.667 176.300 0.045 0.000 0.985 254 D CA 0.736 54.811 54.000 0.125 0.000 0.879 254 D CB -0.545 40.421 40.800 0.276 0.000 0.919 254 D HN 0.356 nan 8.370 nan 0.000 0.526 255 G N -0.545 108.324 108.800 0.115 0.000 2.136 255 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.242 255 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.242 255 G C -0.159 174.795 174.900 0.090 0.000 0.989 255 G CA -0.378 44.771 45.100 0.083 0.000 0.682 255 G HN 0.272 nan 8.290 nan 0.000 0.522 256 F N 0.429 120.485 119.950 0.177 0.000 2.443 256 F HA 0.530 5.056 4.527 -0.001 0.000 0.353 256 F C 1.338 177.357 175.800 0.364 0.000 1.101 256 F CA -0.459 57.674 58.000 0.221 0.000 1.226 256 F CB 0.734 39.804 39.000 0.117 0.000 1.140 256 F HN -0.019 nan 8.300 nan 0.000 0.557 257 L N 4.868 126.419 121.223 0.546 0.000 2.349 257 L HA 0.212 4.550 4.340 -0.002 0.000 0.275 257 L C -0.272 176.884 176.870 0.476 0.000 1.115 257 L CA -0.319 54.766 54.840 0.408 0.000 0.820 257 L CB 0.561 42.794 42.059 0.289 0.000 1.135 257 L HN 0.688 nan 8.230 nan 0.000 0.445 258 W N 3.408 124.744 121.300 0.060 0.000 3.039 258 W HA 0.677 5.336 4.660 -0.002 0.000 0.354 258 W C -1.374 175.001 176.519 -0.240 0.000 1.206 258 W CA -1.463 55.786 57.345 -0.159 0.000 1.134 258 W CB 1.069 30.303 29.460 -0.376 0.000 1.493 258 W HN 0.732 nan 8.180 nan 0.000 0.591 259 c N -0.590 117.710 118.600 -0.500 0.000 3.307 259 c HA 0.654 5.223 4.570 -0.002 0.000 0.333 259 c C -0.350 173.188 174.090 -0.920 0.000 1.291 259 c CA -0.676 54.902 56.329 -1.252 0.000 1.273 259 c CB 1.218 43.226 42.510 -0.837 0.000 1.580 259 c HN 0.830 nan 8.230 nan 0.000 0.481 260 S N 0.316 115.078 115.700 -1.564 0.000 2.545 260 S HA 0.496 4.965 4.470 -0.002 0.000 0.275 260 S C 1.346 175.724 174.600 -0.371 0.000 1.299 260 S CA 0.492 58.343 58.200 -0.580 0.000 1.048 260 S CB 0.860 63.872 63.200 -0.313 0.000 0.938 260 S HN 1.479 nan 8.310 nan 0.000 0.496 261 T N 0.898 115.388 114.554 -0.106 0.000 3.148 261 T HA 0.166 4.514 4.350 -0.002 0.000 0.253 261 T C 0.677 175.374 174.700 -0.005 0.000 1.134 261 T CA 0.517 62.562 62.100 -0.091 0.000 1.051 261 T CB -0.508 68.328 68.868 -0.053 0.000 0.959 261 T HN 0.685 nan 8.240 nan 0.000 0.525 262 T N -2.545 112.054 114.554 0.075 0.000 2.901 262 T HA 0.503 4.852 4.350 -0.002 0.000 0.293 262 T C 0.245 175.093 174.700 0.246 0.000 1.084 262 T CA -0.929 61.263 62.100 0.153 0.000 1.008 262 T CB 1.491 70.458 68.868 0.166 0.000 1.170 262 T HN 0.013 nan 8.240 nan 0.000 0.509 263 Y N 1.937 122.341 120.300 0.172 0.000 2.084 263 Y HA 0.159 4.707 4.550 -0.002 0.000 0.279 263 Y C 1.259 177.332 175.900 0.289 0.000 1.119 263 Y CA 1.480 59.714 58.100 0.223 0.000 1.101 263 Y CB -0.215 38.340 38.460 0.159 0.000 0.989 263 Y HN 0.715 nan 8.280 nan 0.000 0.484 264 N N 1.283 120.106 118.700 0.205 0.000 2.416 264 N HA -0.104 4.635 4.740 -0.002 0.000 0.265 264 N C 0.240 175.899 175.510 0.248 0.000 1.195 264 N CA 0.082 53.203 53.050 0.118 0.000 0.943 264 N CB 0.219 38.831 38.487 0.208 0.000 1.115 264 N HN 0.370 nan 8.380 nan 0.000 0.481 265 F N 3.427 123.448 119.950 0.118 0.000 2.604 265 F HA 0.016 4.542 4.527 -0.002 0.000 0.298 265 F C 1.581 177.469 175.800 0.147 0.000 1.131 265 F CA 0.725 58.843 58.000 0.198 0.000 1.457 265 F CB 0.394 39.623 39.000 0.382 0.000 1.095 265 F HN 0.559 nan 8.300 nan 0.000 0.574 266 E N 0.200 120.462 120.200 0.103 0.000 2.099 266 E HA -0.058 4.291 4.350 -0.002 0.000 0.191 266 E C 2.140 178.733 176.600 -0.012 0.000 0.962 266 E CA 1.025 57.414 56.400 -0.017 0.000 0.826 266 E CB -0.151 29.567 29.700 0.031 0.000 0.788 266 E HN 0.401 nan 8.360 nan 0.000 0.461 267 K N 0.441 120.869 120.400 0.047 0.000 2.283 267 K HA -0.044 4.275 4.320 -0.002 0.000 0.202 267 K C -0.488 176.134 176.600 0.037 0.000 1.048 267 K CA 1.167 57.481 56.287 0.045 0.000 0.948 267 K CB 0.036 32.579 32.500 0.072 0.000 0.742 267 K HN 0.006 nan 8.250 nan 0.000 0.458 268 D N 0.346 120.776 120.400 0.051 0.000 2.788 268 D HA 0.139 4.778 4.640 -0.002 0.000 0.247 268 D C -0.309 176.002 176.300 0.019 0.000 1.236 268 D CA -0.615 53.417 54.000 0.054 0.000 0.898 268 D CB 1.845 42.710 40.800 0.107 0.000 1.401 268 D HN 0.236 nan 8.370 nan 0.000 0.549 269 G N 1.640 110.410 108.800 -0.050 0.000 3.371 269 G HA2 0.005 3.964 3.960 -0.002 0.000 0.248 269 G HA3 0.005 3.964 3.960 -0.002 0.000 0.248 269 G C 0.476 175.421 174.900 0.075 0.000 1.161 269 G CA -0.288 44.693 45.100 -0.198 0.000 0.796 269 G HN 0.168 nan 8.290 nan 0.000 0.539 270 K N 0.635 121.165 120.400 0.216 0.000 2.249 270 K HA 0.500 4.819 4.320 -0.002 0.000 0.280 270 K C -0.716 176.154 176.600 0.449 0.000 1.033 270 K CA -0.424 56.033 56.287 0.284 0.000 0.946 270 K CB 1.020 33.600 32.500 0.134 0.000 1.005 270 K HN 0.383 nan 8.250 nan 0.000 0.469 271 Y N -1.478 118.880 120.300 0.097 0.000 2.764 271 Y HA 0.714 5.263 4.550 -0.002 0.000 0.331 271 Y C -0.698 175.139 175.900 -0.104 0.000 1.280 271 Y CA -1.370 56.729 58.100 -0.002 0.000 1.065 271 Y CB 0.932 39.410 38.460 0.030 0.000 1.319 271 Y HN 0.632 nan 8.280 nan 0.000 0.453 272 G N -0.119 108.422 108.800 -0.432 0.000 2.649 272 G HA2 0.558 4.517 3.960 -0.002 0.000 0.290 272 G HA3 0.558 4.517 3.960 -0.002 0.000 0.290 272 G C -2.494 172.145 174.900 -0.434 0.000 1.426 272 G CA -1.090 43.663 45.100 -0.579 0.000 0.794 272 G HN 0.481 nan 8.290 nan 0.000 0.483 273 F N 0.432 120.339 119.950 -0.073 0.000 2.408 273 F HA 0.434 4.960 4.527 -0.002 0.000 0.344 273 F C 0.915 176.780 175.800 0.110 0.000 1.112 273 F CA -0.562 57.458 58.000 0.033 0.000 1.096 273 F CB 1.291 40.192 39.000 -0.165 0.000 1.129 273 F HN 0.344 nan 8.300 nan 0.000 0.486 274 c N 4.859 123.669 118.600 0.350 0.000 2.527 274 c HA 0.356 4.925 4.570 -0.002 0.000 0.396 274 c C -1.894 172.615 174.090 0.698 0.000 1.289 274 c CA -1.445 55.097 56.329 0.355 0.000 2.047 274 c CB 0.010 42.647 42.510 0.211 0.000 2.568 274 c HN 0.512 nan 8.230 nan 0.000 0.573 275 P HA 0.154 nan 4.420 nan 0.000 0.270 275 P C -0.375 176.923 177.300 -0.004 0.000 1.227 275 P CA 0.600 63.776 63.100 0.127 0.000 0.788 275 P CB 0.291 31.973 31.700 -0.030 0.000 0.926 276 H N -0.750 118.013 119.070 -0.513 0.000 2.898 276 H HA -0.009 4.546 4.556 -0.002 0.000 0.259 276 H C 0.249 175.410 175.328 -0.279 0.000 1.324 276 H CA -0.406 55.519 56.048 -0.204 0.000 1.474 276 H CB 1.101 30.877 29.762 0.023 0.000 1.873 276 H HN 0.459 nan 8.280 nan 0.000 0.482 277 E N 1.079 121.189 120.200 -0.149 0.000 2.447 277 E HA 0.093 4.442 4.350 -0.002 0.000 0.195 277 E C 1.259 177.766 176.600 -0.155 0.000 1.028 277 E CA 0.745 57.066 56.400 -0.133 0.000 0.876 277 E CB 0.443 30.146 29.700 0.005 0.000 0.885 277 E HN 0.454 nan 8.360 nan 0.000 0.500 278 A N 1.075 123.778 122.820 -0.195 0.000 2.132 278 A HA 0.216 4.535 4.320 -0.002 0.000 0.213 278 A C 2.083 179.638 177.584 -0.049 0.000 1.154 278 A CA 0.306 52.260 52.037 -0.139 0.000 0.753 278 A CB -0.175 18.715 19.000 -0.183 0.000 0.826 278 A HN 0.178 nan 8.150 nan 0.000 0.469 279 L N -2.036 119.232 121.223 0.075 0.000 2.433 279 L HA 0.355 4.694 4.340 -0.002 0.000 0.200 279 L C 0.530 177.615 176.870 0.358 0.000 1.059 279 L CA 0.098 55.041 54.840 0.171 0.000 0.835 279 L CB -0.015 42.393 42.059 0.581 0.000 1.076 279 L HN 0.495 nan 8.230 nan 0.000 0.481 280 F N -1.398 118.622 119.950 0.116 0.000 2.754 280 F HA 0.774 5.300 4.527 -0.002 0.000 0.320 280 F C -0.629 175.221 175.800 0.083 0.000 1.156 280 F CA -1.298 56.786 58.000 0.140 0.000 0.950 280 F CB 0.738 39.896 39.000 0.262 0.000 1.388 280 F HN -0.166 nan 8.300 nan 0.000 0.485 281 T N -0.846 113.801 114.554 0.155 0.000 2.812 281 T HA 0.754 5.103 4.350 -0.002 0.000 0.294 281 T C -1.062 173.708 174.700 0.118 0.000 1.159 281 T CA -0.932 61.179 62.100 0.018 0.000 1.008 281 T CB 2.032 70.882 68.868 -0.032 0.000 1.289 281 T HN 0.675 nan 8.240 nan 0.000 0.514 282 M N 1.280 120.938 119.600 0.097 0.000 2.326 282 M HA 0.614 5.093 4.480 -0.002 0.000 0.306 282 M C 0.912 177.308 176.300 0.160 0.000 1.054 282 M CA 0.197 55.576 55.300 0.133 0.000 0.922 282 M CB 0.902 33.555 32.600 0.087 0.000 1.632 282 M HN 1.403 nan 8.290 nan 0.000 0.436 283 G N 2.358 111.220 108.800 0.104 0.000 2.528 283 G HA2 0.063 4.022 3.960 -0.002 0.000 0.262 283 G HA3 0.063 4.022 3.960 -0.002 0.000 0.262 283 G C 0.348 175.248 174.900 0.001 0.000 1.200 283 G CA 0.216 45.374 45.100 0.097 0.000 0.951 283 G HN 1.584 nan 8.290 nan 0.000 0.566 284 G N -0.440 108.374 108.800 0.024 0.000 2.578 284 G HA2 0.027 3.986 3.960 -0.002 0.000 0.284 284 G HA3 0.027 3.986 3.960 -0.002 0.000 0.284 284 G C 0.642 175.269 174.900 -0.456 0.000 1.283 284 G CA 1.557 46.285 45.100 -0.621 0.000 0.944 284 G HN 2.559 nan 8.290 nan 0.000 0.558 285 N N -0.110 118.199 118.700 -0.652 0.000 2.177 285 N HA 0.497 5.236 4.740 -0.002 0.000 0.218 285 N C 1.573 176.958 175.510 -0.207 0.000 1.182 285 N CA 1.350 54.242 53.050 -0.263 0.000 0.882 285 N CB 0.159 38.574 38.487 -0.120 0.000 1.052 285 N HN 1.130 nan 8.380 nan 0.000 0.519 286 A N 1.098 123.754 122.820 -0.273 0.000 2.066 286 A HA 0.001 4.319 4.320 -0.002 0.000 0.218 286 A C 0.595 178.123 177.584 -0.093 0.000 1.157 286 A CA 0.599 52.539 52.037 -0.161 0.000 0.670 286 A CB -0.521 18.373 19.000 -0.176 0.000 0.804 286 A HN 0.397 nan 8.150 nan 0.000 0.453 287 E N -2.981 117.168 120.200 -0.085 0.000 2.553 287 E HA -0.200 4.149 4.350 -0.002 0.000 0.264 287 E C 0.660 177.245 176.600 -0.025 0.000 1.068 287 E CA 0.387 56.757 56.400 -0.051 0.000 0.774 287 E CB -2.167 27.502 29.700 -0.051 0.000 1.349 287 E HN 1.617 nan 8.360 nan 0.000 0.404 288 G N -0.182 108.625 108.800 0.012 0.000 2.137 288 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.237 288 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.237 288 G C 0.115 175.077 174.900 0.104 0.000 1.002 288 G CA 0.407 45.560 45.100 0.088 0.000 0.702 288 G HN 0.195 nan 8.290 nan 0.000 0.515 289 Q N 0.103 119.922 119.800 0.032 0.000 2.306 289 Q HA 0.395 4.733 4.340 -0.002 0.000 0.241 289 Q C -2.064 173.933 176.000 -0.005 0.000 0.948 289 Q CA -1.602 54.210 55.803 0.015 0.000 0.886 289 Q CB 1.031 29.751 28.738 -0.031 0.000 1.227 289 Q HN 0.230 nan 8.270 nan 0.000 0.457 290 P HA 0.020 nan 4.420 nan 0.000 0.271 290 P C -0.341 176.838 177.300 -0.201 0.000 1.238 290 P CA -0.148 62.898 63.100 -0.090 0.000 0.794 290 P CB 0.509 32.148 31.700 -0.101 0.000 0.959 291 c N 0.338 118.734 118.600 -0.340 0.000 2.553 291 c HA 0.445 5.014 4.570 -0.002 0.000 0.345 291 c C 0.688 174.421 174.090 -0.595 0.000 1.369 291 c CA 0.243 56.235 56.329 -0.560 0.000 2.447 291 c CB -0.552 41.417 42.510 -0.901 0.000 2.358 291 c HN 0.404 nan 8.230 nan 0.000 0.676 292 K N 0.765 120.826 120.400 -0.565 0.000 2.483 292 K HA 0.565 4.884 4.320 -0.002 0.000 0.256 292 K C -1.692 174.821 176.600 -0.144 0.000 0.961 292 K CA -0.229 55.876 56.287 -0.303 0.000 0.873 292 K CB -0.088 32.365 32.500 -0.079 0.000 1.107 292 K HN 0.404 nan 8.250 nan 0.000 0.432 293 F N 5.239 125.258 119.950 0.116 0.000 2.436 293 F HA 0.506 5.032 4.527 -0.002 0.000 0.340 293 F C -1.602 174.235 175.800 0.061 0.000 1.113 293 F CA -2.370 55.699 58.000 0.115 0.000 1.022 293 F CB 1.060 40.096 39.000 0.059 0.000 1.128 293 F HN 0.423 nan 8.300 nan 0.000 0.466 294 P HA 0.481 nan 4.420 nan 0.000 0.281 294 P C -1.315 176.145 177.300 0.267 0.000 1.264 294 P CA -0.444 62.809 63.100 0.254 0.000 0.824 294 P CB 1.416 33.156 31.700 0.066 0.000 1.092 295 F N -1.431 118.653 119.950 0.223 0.000 2.529 295 F HA 0.645 5.171 4.527 -0.002 0.000 0.320 295 F C -0.100 175.865 175.800 0.275 0.000 1.118 295 F CA -1.526 56.587 58.000 0.189 0.000 0.915 295 F CB 1.593 40.671 39.000 0.131 0.000 1.161 295 F HN 0.202 nan 8.300 nan 0.000 0.445 296 R N 3.718 124.405 120.500 0.311 0.000 2.308 296 R HA 0.464 4.802 4.340 -0.002 0.000 0.305 296 R C -1.997 174.635 176.300 0.554 0.000 1.053 296 R CA -0.427 55.842 56.100 0.282 0.000 0.957 296 R CB 0.702 31.122 30.300 0.200 0.000 1.022 296 R HN 0.782 nan 8.270 nan 0.000 0.461 297 F N 5.969 126.145 119.950 0.377 0.000 2.610 297 F HA 0.270 4.796 4.527 -0.002 0.000 0.355 297 F C -0.447 175.564 175.800 0.351 0.000 1.140 297 F CA -0.415 57.866 58.000 0.468 0.000 1.037 297 F CB 0.390 39.687 39.000 0.494 0.000 1.287 297 F HN 0.831 nan 8.300 nan 0.000 0.457 298 Q N 2.329 122.124 119.800 -0.008 0.000 0.833 298 Q HA -0.203 4.136 4.340 -0.002 0.000 0.346 298 Q C 1.031 177.010 176.000 -0.036 0.000 1.057 298 Q CA 1.924 57.641 55.803 -0.144 0.000 0.455 298 Q CB -1.032 27.469 28.738 -0.395 0.000 5.217 298 Q HN 1.048 nan 8.270 nan 0.000 0.410 299 G N 0.150 108.915 108.800 -0.058 0.000 3.324 299 G HA2 0.328 4.286 3.960 -0.002 0.000 0.232 299 G HA3 0.328 4.286 3.960 -0.002 0.000 0.232 299 G C -0.598 174.275 174.900 -0.044 0.000 1.213 299 G CA 1.042 46.121 45.100 -0.035 0.000 1.637 299 G HN 0.383 nan 8.290 nan 0.000 0.572 300 T N -1.188 113.350 114.554 -0.028 0.000 3.012 300 T HA 0.354 4.702 4.350 -0.002 0.000 0.330 300 T C -0.814 173.774 174.700 -0.187 0.000 1.321 300 T CA -0.527 61.482 62.100 -0.151 0.000 1.067 300 T CB 1.917 70.626 68.868 -0.265 0.000 1.235 300 T HN -0.028 nan 8.240 nan 0.000 0.479 301 S N 1.496 117.013 115.700 -0.304 0.000 2.422 301 S HA 0.586 5.055 4.470 -0.002 0.000 0.308 301 S C -1.230 173.074 174.600 -0.493 0.000 1.097 301 S CA -0.573 57.464 58.200 -0.271 0.000 1.099 301 S CB -0.034 63.079 63.200 -0.145 0.000 0.976 301 S HN 0.485 nan 8.310 nan 0.000 0.471 302 Y N 2.742 122.738 120.300 -0.506 0.000 2.341 302 Y HA 0.247 4.796 4.550 -0.002 0.000 0.340 302 Y C 0.954 176.631 175.900 -0.372 0.000 0.997 302 Y CA -0.673 57.091 58.100 -0.560 0.000 1.149 302 Y CB 1.022 38.897 38.460 -0.974 0.000 1.171 302 Y HN 0.608 nan 8.280 nan 0.000 0.494 303 D N 1.190 121.483 120.400 -0.178 0.000 2.388 303 D HA 0.145 4.784 4.640 -0.002 0.000 0.221 303 D C -0.452 175.363 176.300 -0.808 0.000 1.133 303 D CA 0.138 53.986 54.000 -0.255 0.000 0.831 303 D CB 0.244 40.922 40.800 -0.203 0.000 0.962 303 D HN 0.461 nan 8.370 nan 0.000 0.502 304 S N -2.251 113.069 115.700 -0.634 0.000 2.636 304 S HA 0.346 4.815 4.470 -0.002 0.000 0.266 304 S C -0.370 174.209 174.600 -0.035 0.000 1.147 304 S CA -1.024 56.687 58.200 -0.814 0.000 0.815 304 S CB 0.319 63.260 63.200 -0.430 0.000 1.119 304 S HN 0.040 nan 8.310 nan 0.000 0.470 305 c N 1.371 120.005 118.600 0.055 0.000 2.745 305 c HA 0.795 5.364 4.570 -0.002 0.000 0.387 305 c C 1.171 175.208 174.090 -0.088 0.000 1.312 305 c CA 0.390 56.733 56.329 0.023 0.000 2.204 305 c CB 0.392 42.922 42.510 0.032 0.000 2.686 305 c HN 1.011 nan 8.230 nan 0.000 0.705 306 T N -1.225 113.160 114.554 -0.282 0.000 2.754 306 T HA 0.520 4.869 4.350 -0.002 0.000 0.296 306 T C 0.452 175.111 174.700 -0.069 0.000 1.205 306 T CA 0.253 62.251 62.100 -0.171 0.000 1.009 306 T CB 1.375 70.118 68.868 -0.208 0.000 1.368 306 T HN 0.802 nan 8.240 nan 0.000 0.509 307 T N -0.985 113.672 114.554 0.172 0.000 3.040 307 T HA 0.298 4.647 4.350 -0.002 0.000 0.266 307 T C 0.389 175.350 174.700 0.436 0.000 1.005 307 T CA -0.081 62.245 62.100 0.376 0.000 0.906 307 T CB 0.093 69.125 68.868 0.274 0.000 1.082 307 T HN 0.566 nan 8.240 nan 0.000 0.531 308 E N 1.795 122.222 120.200 0.379 0.000 2.652 308 E HA 0.358 4.706 4.350 -0.002 0.000 0.255 308 E C 1.437 178.332 176.600 0.491 0.000 0.952 308 E CA 1.340 57.980 56.400 0.400 0.000 0.947 308 E CB -0.445 29.471 29.700 0.360 0.000 0.912 308 E HN 0.513 nan 8.360 nan 0.000 0.489 309 G N 5.202 114.209 108.800 0.345 0.000 2.490 309 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.214 309 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.214 309 G C 0.235 175.200 174.900 0.109 0.000 1.151 309 G CA 0.059 45.299 45.100 0.234 0.000 0.684 309 G HN 0.637 nan 8.290 nan 0.000 0.518 310 R N 0.282 120.841 120.500 0.099 0.000 2.801 310 R HA 0.528 4.867 4.340 -0.002 0.000 0.273 310 R C 0.564 176.941 176.300 0.128 0.000 1.080 310 R CA 0.738 56.894 56.100 0.092 0.000 1.197 310 R CB 0.300 30.694 30.300 0.156 0.000 1.109 310 R HN 0.229 nan 8.270 nan 0.000 0.535 311 T N -0.153 114.471 114.554 0.117 0.000 3.337 311 T HA 0.062 4.411 4.350 -0.002 0.000 0.299 311 T C -0.694 174.066 174.700 0.101 0.000 0.998 311 T CA -0.281 61.884 62.100 0.107 0.000 0.948 311 T CB -0.046 68.876 68.868 0.090 0.000 1.170 311 T HN 0.715 nan 8.240 nan 0.000 0.508 312 D N -0.864 119.597 120.400 0.102 0.000 2.673 312 D HA 0.305 4.944 4.640 -0.002 0.000 0.278 312 D C 1.455 177.694 176.300 -0.101 0.000 1.393 312 D CA 0.171 54.183 54.000 0.021 0.000 0.805 312 D CB -0.370 40.472 40.800 0.070 0.000 1.110 312 D HN 0.250 nan 8.370 nan 0.000 0.476 313 G N 0.079 108.918 108.800 0.064 0.000 2.219 313 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.271 313 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.271 313 G C -0.275 174.672 174.900 0.078 0.000 0.991 313 G CA 0.487 45.667 45.100 0.132 0.000 0.685 313 G HN 0.412 nan 8.290 nan 0.000 0.531 314 Y N 1.040 121.457 120.300 0.195 0.000 2.402 314 Y HA 0.388 4.937 4.550 -0.002 0.000 0.333 314 Y C 1.551 177.657 175.900 0.343 0.000 1.076 314 Y CA -0.718 57.479 58.100 0.161 0.000 1.299 314 Y CB 0.567 39.090 38.460 0.105 0.000 1.197 314 Y HN 0.120 nan 8.280 nan 0.000 0.517 315 R N 4.764 125.527 120.500 0.439 0.000 2.491 315 R HA 0.165 4.504 4.340 -0.002 0.000 0.283 315 R C -0.424 176.142 176.300 0.442 0.000 1.072 315 R CA -0.136 56.172 56.100 0.346 0.000 1.048 315 R CB 0.750 31.160 30.300 0.184 0.000 0.983 315 R HN 0.823 nan 8.270 nan 0.000 0.450 316 W N 1.597 122.911 121.300 0.023 0.000 3.038 316 W HA 0.579 5.238 4.660 -0.002 0.000 0.347 316 W C -1.304 175.089 176.519 -0.210 0.000 1.219 316 W CA -1.411 55.806 57.345 -0.212 0.000 1.142 316 W CB 0.525 29.680 29.460 -0.508 0.000 1.484 316 W HN 0.742 nan 8.180 nan 0.000 0.586 317 c N -0.471 117.902 118.600 -0.378 0.000 3.284 317 c HA 0.793 5.362 4.570 -0.002 0.000 0.338 317 c C 0.325 173.816 174.090 -0.999 0.000 1.237 317 c CA -0.202 55.604 56.329 -0.871 0.000 1.276 317 c CB 1.233 43.512 42.510 -0.385 0.000 1.601 317 c HN 1.169 nan 8.230 nan 0.000 0.494 318 G N 1.075 108.617 108.800 -2.098 0.000 2.442 318 G HA2 0.471 4.430 3.960 -0.002 0.000 0.249 318 G HA3 0.471 4.430 3.960 -0.002 0.000 0.249 318 G C 0.720 175.260 174.900 -0.600 0.000 1.263 318 G CA 0.466 44.936 45.100 -1.051 0.000 0.846 318 G HN 1.531 nan 8.290 nan 0.000 0.555 319 T N -1.532 112.869 114.554 -0.255 0.000 3.105 319 T HA 0.285 4.633 4.350 -0.002 0.000 0.253 319 T C 0.904 175.545 174.700 -0.097 0.000 1.047 319 T CA 0.317 62.300 62.100 -0.195 0.000 0.944 319 T CB 0.202 68.986 68.868 -0.140 0.000 1.016 319 T HN 0.612 nan 8.240 nan 0.000 0.544 320 T N -0.342 114.192 114.554 -0.034 0.000 2.858 320 T HA 0.406 4.755 4.350 -0.002 0.000 0.285 320 T C 0.275 175.043 174.700 0.113 0.000 1.052 320 T CA -0.584 61.542 62.100 0.043 0.000 1.009 320 T CB 2.157 71.074 68.868 0.083 0.000 1.241 320 T HN 0.051 nan 8.240 nan 0.000 0.542 321 E N -0.041 120.236 120.200 0.128 0.000 2.299 321 E HA 0.058 4.407 4.350 -0.002 0.000 0.193 321 E C -0.376 176.365 176.600 0.236 0.000 0.998 321 E CA 0.328 56.832 56.400 0.172 0.000 0.851 321 E CB 0.342 30.110 29.700 0.113 0.000 0.795 321 E HN 0.441 nan 8.360 nan 0.000 0.492 322 D N -0.783 119.749 120.400 0.221 0.000 2.440 322 D HA -0.017 4.622 4.640 -0.002 0.000 0.252 322 D C -0.160 176.312 176.300 0.286 0.000 1.180 322 D CA -0.494 53.654 54.000 0.247 0.000 0.894 322 D CB 0.599 41.487 40.800 0.147 0.000 1.111 322 D HN -0.029 nan 8.370 nan 0.000 0.544 323 Y N 3.941 124.436 120.300 0.326 0.000 2.293 323 Y HA -0.112 4.437 4.550 -0.002 0.000 0.291 323 Y C 1.341 177.386 175.900 0.242 0.000 1.137 323 Y CA 1.545 59.807 58.100 0.270 0.000 1.202 323 Y CB 0.274 38.938 38.460 0.341 0.000 0.990 323 Y HN 0.317 nan 8.280 nan 0.000 0.537 324 D N 0.242 120.681 120.400 0.066 0.000 2.117 324 D HA -0.205 4.434 4.640 -0.002 0.000 0.197 324 D C 2.214 178.441 176.300 -0.121 0.000 0.987 324 D CA 1.563 55.522 54.000 -0.069 0.000 0.829 324 D CB -0.283 40.584 40.800 0.113 0.000 0.961 324 D HN 0.418 nan 8.370 nan 0.000 0.460 325 R N 0.677 121.160 120.500 -0.029 0.000 2.057 325 R HA -0.085 4.253 4.340 -0.002 0.000 0.229 325 R C 1.282 177.558 176.300 -0.040 0.000 1.136 325 R CA 1.374 57.464 56.100 -0.017 0.000 0.952 325 R CB 0.180 30.495 30.300 0.025 0.000 0.848 325 R HN 0.046 nan 8.270 nan 0.000 0.430 326 D N 0.069 120.452 120.400 -0.028 0.000 2.333 326 D HA -0.024 4.615 4.640 -0.002 0.000 0.208 326 D C 0.227 176.505 176.300 -0.037 0.000 0.984 326 D CA 0.313 54.308 54.000 -0.008 0.000 0.873 326 D CB 0.294 41.120 40.800 0.043 0.000 0.935 326 D HN 0.017 nan 8.370 nan 0.000 0.521 327 K N 0.277 120.557 120.400 -0.200 0.000 3.048 327 K HA -0.154 4.165 4.320 -0.002 0.000 0.274 327 K C -0.362 176.380 176.600 0.237 0.000 1.098 327 K CA 0.750 56.884 56.287 -0.254 0.000 0.807 327 K CB -0.792 31.640 32.500 -0.113 0.000 1.217 327 K HN 0.081 nan 8.250 nan 0.000 0.477 328 K N 0.995 121.571 120.400 0.294 0.000 2.213 328 K HA 0.427 4.746 4.320 -0.002 0.000 0.270 328 K C -0.221 176.589 176.600 0.351 0.000 1.002 328 K CA -0.675 55.773 56.287 0.268 0.000 0.868 328 K CB 1.117 33.674 32.500 0.096 0.000 1.093 328 K HN 0.200 nan 8.250 nan 0.000 0.454 329 Y N -1.935 118.368 120.300 0.006 0.000 2.638 329 Y HA 0.716 5.264 4.550 -0.002 0.000 0.335 329 Y C -0.697 175.091 175.900 -0.187 0.000 1.155 329 Y CA -1.379 56.623 58.100 -0.162 0.000 1.046 329 Y CB 1.368 39.632 38.460 -0.328 0.000 1.303 329 Y HN 0.553 nan 8.280 nan 0.000 0.460 330 G N 0.911 109.525 108.800 -0.309 0.000 2.718 330 G HA2 0.576 4.535 3.960 -0.002 0.000 0.295 330 G HA3 0.576 4.535 3.960 -0.002 0.000 0.295 330 G C -2.123 172.668 174.900 -0.181 0.000 1.421 330 G CA -1.007 43.898 45.100 -0.325 0.000 0.902 330 G HN 0.534 nan 8.290 nan 0.000 0.501 331 F N -0.365 119.586 119.950 0.002 0.000 2.378 331 F HA 0.450 4.976 4.527 -0.002 0.000 0.319 331 F C 0.823 176.616 175.800 -0.010 0.000 1.155 331 F CA -0.226 57.807 58.000 0.054 0.000 1.157 331 F CB 1.363 40.364 39.000 0.001 0.000 1.252 331 F HN 0.357 nan 8.300 nan 0.000 0.550 332 c N 3.030 121.762 118.600 0.220 0.000 2.521 332 c HA 0.284 4.853 4.570 -0.002 0.000 0.291 332 c C -1.651 172.491 174.090 0.086 0.000 1.074 332 c CA -0.953 55.426 56.329 0.084 0.000 1.495 332 c CB 0.260 42.809 42.510 0.065 0.000 1.862 332 c HN 0.577 nan 8.230 nan 0.000 0.418 333 P HA -0.012 nan 4.420 nan 0.000 0.221 333 P C 0.179 177.478 177.300 -0.001 0.000 1.155 333 P CA 1.220 64.322 63.100 0.003 0.000 0.812 333 P CB 0.450 32.125 31.700 -0.043 0.000 0.801 334 E N -1.969 118.226 120.200 -0.009 0.000 2.363 334 E HA 0.303 4.652 4.350 -0.002 0.000 0.281 334 E C -1.473 175.133 176.600 0.010 0.000 0.953 334 E CA -0.603 55.796 56.400 -0.002 0.000 0.778 334 E CB 1.132 30.828 29.700 -0.007 0.000 1.220 334 E HN -0.352 nan 8.360 nan 0.000 0.431 335 T N 2.194 116.764 114.554 0.027 0.000 2.779 335 T HA 0.596 4.945 4.350 -0.002 0.000 0.280 335 T C -0.350 174.299 174.700 -0.085 0.000 0.987 335 T CA -0.222 61.913 62.100 0.060 0.000 0.966 335 T CB 1.242 70.216 68.868 0.178 0.000 0.933 335 T HN 0.575 nan 8.240 nan 0.000 0.442 336 A N 5.286 127.964 122.820 -0.237 0.000 2.450 336 A HA 0.633 4.952 4.320 -0.002 0.000 0.255 336 A C 0.058 177.437 177.584 -0.341 0.000 1.096 336 A CA -0.292 51.605 52.037 -0.233 0.000 0.778 336 A CB 0.016 18.912 19.000 -0.174 0.000 1.031 336 A HN 0.664 nan 8.150 nan 0.000 0.494 337 M N 2.119 121.603 119.600 -0.193 0.000 2.393 337 M HA 0.342 4.821 4.480 -0.002 0.000 0.316 337 M C 0.351 176.555 176.300 -0.161 0.000 1.087 337 M CA -0.231 54.970 55.300 -0.164 0.000 0.937 337 M CB 1.582 34.116 32.600 -0.110 0.000 1.668 337 M HN 0.623 nan 8.290 nan 0.000 0.438 338 S N 0.316 115.932 115.700 -0.140 0.000 2.540 338 S HA 0.205 4.674 4.470 -0.002 0.000 0.222 338 S C 0.473 175.004 174.600 -0.114 0.000 1.008 338 S CA 0.045 58.162 58.200 -0.137 0.000 0.939 338 S CB 0.706 63.842 63.200 -0.107 0.000 0.865 338 S HN 0.804 nan 8.310 nan 0.000 0.499 339 T N 0.874 115.366 114.554 -0.104 0.000 2.821 339 T HA 0.599 4.948 4.350 -0.002 0.000 0.306 339 T C -1.799 172.856 174.700 -0.076 0.000 1.313 339 T CA -0.329 61.719 62.100 -0.086 0.000 1.012 339 T CB 1.800 70.599 68.868 -0.114 0.000 1.298 339 T HN -0.154 nan 8.240 nan 0.000 0.502 340 V N 1.953 121.848 119.914 -0.032 0.000 2.709 340 V HA 0.825 4.944 4.120 -0.002 0.000 0.308 340 V C 0.735 176.831 176.094 0.004 0.000 1.062 340 V CA 0.428 62.722 62.300 -0.009 0.000 0.901 340 V CB 1.142 32.977 31.823 0.020 0.000 1.003 340 V HN 1.450 nan 8.190 nan 0.000 0.425 341 G N 3.208 111.972 108.800 -0.060 0.000 2.697 341 G HA2 0.372 4.330 3.960 -0.002 0.000 0.240 341 G HA3 0.372 4.330 3.960 -0.002 0.000 0.240 341 G C 0.599 175.170 174.900 -0.549 0.000 1.346 341 G CA -0.033 44.987 45.100 -0.132 0.000 0.887 341 G HN 2.586 nan 8.290 nan 0.000 0.569 342 G N -1.414 106.847 108.800 -0.899 0.000 2.632 342 G HA2 0.192 4.151 3.960 -0.002 0.000 0.224 342 G HA3 0.192 4.151 3.960 -0.002 0.000 0.224 342 G C 0.454 174.827 174.900 -0.879 0.000 1.341 342 G CA 0.963 45.026 45.100 -1.728 0.000 0.880 342 G HN 2.567 nan 8.290 nan 0.000 0.566 343 N N -1.416 116.749 118.700 -0.891 0.000 2.203 343 N HA 0.300 5.039 4.740 -0.002 0.000 0.207 343 N C 1.230 176.556 175.510 -0.306 0.000 1.130 343 N CA 1.026 53.836 53.050 -0.400 0.000 0.861 343 N CB 0.880 39.239 38.487 -0.215 0.000 1.005 343 N HN 0.424 nan 8.380 nan 0.000 0.507 344 S N 0.264 115.741 115.700 -0.371 0.000 2.597 344 S HA 0.069 4.537 4.470 -0.002 0.000 0.224 344 S C 0.231 174.730 174.600 -0.169 0.000 0.955 344 S CA -0.331 57.733 58.200 -0.226 0.000 0.933 344 S CB -0.361 62.709 63.200 -0.217 0.000 0.788 344 S HN 0.466 nan 8.310 nan 0.000 0.488 345 E N 0.043 120.134 120.200 -0.180 0.000 2.670 345 E HA -0.318 4.031 4.350 -0.002 0.000 0.257 345 E C 0.947 177.510 176.600 -0.062 0.000 1.186 345 E CA 0.726 57.058 56.400 -0.113 0.000 0.734 345 E CB -1.227 28.427 29.700 -0.078 0.000 1.325 345 E HN 0.720 nan 8.360 nan 0.000 0.426 346 G N -2.202 106.542 108.800 -0.092 0.000 2.428 346 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.199 346 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.199 346 G C 0.412 175.272 174.900 -0.066 0.000 1.005 346 G CA -0.082 44.983 45.100 -0.058 0.000 0.671 346 G HN 1.026 nan 8.290 nan 0.000 0.485 347 A N 2.828 125.612 122.820 -0.061 0.000 2.587 347 A HA 0.503 4.822 4.320 -0.002 0.000 0.235 347 A C -0.749 176.777 177.584 -0.096 0.000 1.044 347 A CA 0.671 52.672 52.037 -0.061 0.000 0.754 347 A CB -0.148 18.816 19.000 -0.060 0.000 0.968 347 A HN 0.388 nan 8.150 nan 0.000 0.509 348 P HA 0.172 nan 4.420 nan 0.000 0.272 348 P C -0.100 177.089 177.300 -0.185 0.000 1.254 348 P CA -0.471 62.562 63.100 -0.112 0.000 0.795 348 P CB 0.355 32.012 31.700 -0.072 0.000 1.022 349 c N -0.606 117.829 118.600 -0.275 0.000 2.480 349 c HA 0.365 4.934 4.570 -0.002 0.000 0.358 349 c C 0.536 174.279 174.090 -0.577 0.000 1.309 349 c CA -0.183 55.825 56.329 -0.535 0.000 2.465 349 c CB 0.505 42.505 42.510 -0.851 0.000 2.379 349 c HN 0.252 nan 8.230 nan 0.000 0.642 350 V N 2.223 121.743 119.914 -0.656 0.000 2.380 350 V HA 0.381 4.500 4.120 -0.002 0.000 0.286 350 V C -1.000 174.951 176.094 -0.239 0.000 1.015 350 V CA -0.097 61.998 62.300 -0.341 0.000 0.834 350 V CB 0.307 32.068 31.823 -0.103 0.000 1.009 350 V HN 0.615 nan 8.190 nan 0.000 0.428 351 F N 6.149 126.190 119.950 0.152 0.000 2.427 351 F HA 0.728 5.254 4.527 -0.002 0.000 0.346 351 F C -1.538 174.333 175.800 0.119 0.000 1.120 351 F CA -2.758 55.347 58.000 0.175 0.000 1.033 351 F CB 1.299 40.370 39.000 0.118 0.000 1.126 351 F HN 0.320 nan 8.300 nan 0.000 0.462 352 P HA 0.489 nan 4.420 nan 0.000 0.285 352 P C -1.211 176.292 177.300 0.339 0.000 1.269 352 P CA -0.409 62.896 63.100 0.343 0.000 0.844 352 P CB 1.423 33.217 31.700 0.156 0.000 1.094 353 F N -1.898 118.194 119.950 0.237 0.000 2.598 353 F HA 0.733 5.259 4.527 -0.002 0.000 0.327 353 F C -0.639 175.331 175.800 0.283 0.000 1.057 353 F CA -0.941 57.178 58.000 0.197 0.000 0.957 353 F CB 0.859 39.932 39.000 0.122 0.000 1.278 353 F HN 0.068 nan 8.300 nan 0.000 0.484 354 T N 3.011 117.800 114.554 0.392 0.000 2.758 354 T HA 0.492 4.841 4.350 -0.002 0.000 0.285 354 T C -1.637 173.385 174.700 0.538 0.000 0.981 354 T CA -0.136 62.165 62.100 0.336 0.000 0.965 354 T CB 0.553 69.573 68.868 0.254 0.000 0.927 354 T HN 0.562 nan 8.240 nan 0.000 0.448 355 F N 4.529 124.668 119.950 0.315 0.000 2.518 355 F HA 0.482 5.008 4.527 -0.002 0.000 0.323 355 F C 0.292 176.263 175.800 0.286 0.000 1.129 355 F CA -1.723 56.469 58.000 0.320 0.000 0.920 355 F CB 0.727 39.833 39.000 0.176 0.000 1.160 355 F HN 0.533 nan 8.300 nan 0.000 0.440 356 L N 6.682 127.670 121.223 -0.391 0.000 3.678 356 L HA -0.312 4.026 4.340 -0.002 0.000 0.425 356 L C 1.160 177.976 176.870 -0.090 0.000 1.240 356 L CA 0.923 55.544 54.840 -0.365 0.000 0.876 356 L CB -1.889 39.811 42.059 -0.599 0.000 1.766 356 L HN 1.240 nan 8.230 nan 0.000 0.917 357 G N -1.488 107.321 108.800 0.015 0.000 2.347 357 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.247 357 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.247 357 G C 0.254 175.188 174.900 0.055 0.000 1.037 357 G CA 0.591 45.713 45.100 0.037 0.000 0.622 357 G HN 0.560 nan 8.290 nan 0.000 0.521 358 N N 0.430 119.178 118.700 0.080 0.000 2.483 358 N HA 0.523 5.262 4.740 -0.002 0.000 0.269 358 N C -0.112 175.447 175.510 0.081 0.000 1.209 358 N CA -0.136 52.934 53.050 0.033 0.000 0.969 358 N CB 0.854 39.322 38.487 -0.032 0.000 1.173 358 N HN 0.334 nan 8.380 nan 0.000 0.475 359 K N 1.473 121.809 120.400 -0.106 0.000 2.207 359 K HA 0.346 4.665 4.320 -0.002 0.000 0.255 359 K C -1.629 174.766 176.600 -0.341 0.000 0.941 359 K CA -0.510 55.723 56.287 -0.091 0.000 0.825 359 K CB 0.694 33.161 32.500 -0.056 0.000 1.119 359 K HN 0.442 nan 8.250 nan 0.000 0.430 360 Y N 1.041 121.064 120.300 -0.462 0.000 2.462 360 Y HA 0.246 4.795 4.550 -0.002 0.000 0.346 360 Y C 0.424 176.165 175.900 -0.265 0.000 0.976 360 Y CA -0.785 57.020 58.100 -0.493 0.000 1.044 360 Y CB 2.142 40.038 38.460 -0.940 0.000 1.230 360 Y HN 0.594 nan 8.280 nan 0.000 0.455 361 E N 1.198 121.380 120.200 -0.030 0.000 2.624 361 E HA 0.199 4.548 4.350 -0.002 0.000 0.210 361 E C -0.453 175.942 176.600 -0.341 0.000 0.997 361 E CA -0.043 56.334 56.400 -0.038 0.000 0.999 361 E CB 0.722 30.371 29.700 -0.085 0.000 1.040 361 E HN 0.564 nan 8.360 nan 0.000 0.469 362 S N -1.127 114.430 115.700 -0.238 0.000 2.636 362 S HA 0.234 4.703 4.470 -0.002 0.000 0.268 362 S C -0.413 174.230 174.600 0.071 0.000 1.159 362 S CA -0.862 57.040 58.200 -0.496 0.000 0.815 362 S CB 0.893 63.916 63.200 -0.295 0.000 1.130 362 S HN 0.097 nan 8.310 nan 0.000 0.471 363 c N 2.121 120.749 118.600 0.046 0.000 2.634 363 c HA 0.653 5.222 4.570 -0.002 0.000 0.418 363 c C 1.229 175.297 174.090 -0.036 0.000 1.373 363 c CA 0.240 56.617 56.329 0.080 0.000 1.756 363 c CB -0.502 42.042 42.510 0.056 0.000 2.589 363 c HN 0.885 nan 8.230 nan 0.000 0.602 364 T N 0.709 115.126 114.554 -0.228 0.000 2.905 364 T HA 0.490 4.839 4.350 -0.002 0.000 0.283 364 T C 0.763 175.324 174.700 -0.233 0.000 1.031 364 T CA -0.193 61.787 62.100 -0.200 0.000 1.002 364 T CB 1.226 69.942 68.868 -0.252 0.000 1.200 364 T HN 0.748 nan 8.240 nan 0.000 0.560 365 S N 0.253 115.962 115.700 0.015 0.000 2.603 365 S HA 0.473 4.942 4.470 -0.002 0.000 0.232 365 S C 0.913 175.720 174.600 0.344 0.000 1.016 365 S CA 0.025 58.349 58.200 0.207 0.000 0.976 365 S CB -0.119 63.175 63.200 0.156 0.000 0.921 365 S HN 1.048 nan 8.310 nan 0.000 0.516 366 A N 1.585 124.585 122.820 0.299 0.000 2.581 366 A HA 0.410 4.729 4.320 -0.002 0.000 0.257 366 A C 1.536 179.471 177.584 0.586 0.000 1.022 366 A CA 0.843 53.141 52.037 0.436 0.000 0.812 366 A CB -1.190 18.127 19.000 0.528 0.000 0.918 366 A HN 1.672 nan 8.150 nan 0.000 0.516 367 G N 2.420 111.486 108.800 0.442 0.000 2.184 367 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.206 367 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.206 367 G C 0.089 175.110 174.900 0.201 0.000 0.995 367 G CA 0.190 45.494 45.100 0.340 0.000 0.651 367 G HN 1.220 nan 8.290 nan 0.000 0.511 368 R N -0.775 119.847 120.500 0.203 0.000 2.885 368 R HA 0.747 5.086 4.340 -0.002 0.000 0.260 368 R C 1.108 177.473 176.300 0.109 0.000 1.107 368 R CA -0.278 55.905 56.100 0.139 0.000 0.978 368 R CB 0.686 31.078 30.300 0.154 0.000 1.227 368 R HN 0.408 nan 8.270 nan 0.000 0.473 369 S N -1.322 114.428 115.700 0.084 0.000 2.524 369 S HA -0.042 4.427 4.470 -0.002 0.000 0.215 369 S C 0.556 175.195 174.600 0.064 0.000 0.986 369 S CA 0.448 58.689 58.200 0.068 0.000 0.911 369 S CB -0.140 63.092 63.200 0.053 0.000 0.805 369 S HN 0.739 nan 8.310 nan 0.000 0.501 370 D N 0.659 121.102 120.400 0.072 0.000 2.369 370 D HA 0.260 4.899 4.640 -0.002 0.000 0.211 370 D C 1.336 177.667 176.300 0.050 0.000 1.077 370 D CA 0.339 54.371 54.000 0.054 0.000 0.842 370 D CB -0.651 40.177 40.800 0.046 0.000 0.947 370 D HN 0.381 nan 8.370 nan 0.000 0.509 371 G N 0.780 109.626 108.800 0.076 0.000 2.296 371 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.282 371 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.282 371 G C 0.037 174.978 174.900 0.069 0.000 1.014 371 G CA 0.429 45.577 45.100 0.079 0.000 0.812 371 G HN 0.453 nan 8.290 nan 0.000 0.508 372 K N -0.231 120.215 120.400 0.076 0.000 2.249 372 K HA 0.430 4.749 4.320 -0.002 0.000 0.280 372 K C 0.828 177.532 176.600 0.174 0.000 1.033 372 K CA -0.684 55.624 56.287 0.036 0.000 0.946 372 K CB 0.489 32.916 32.500 -0.123 0.000 1.005 372 K HN 0.054 nan 8.250 nan 0.000 0.469 373 M N 4.176 123.853 119.600 0.129 0.000 2.188 373 M HA 0.189 4.668 4.480 -0.002 0.000 0.354 373 M C -0.329 176.169 176.300 0.329 0.000 1.342 373 M CA -0.069 55.321 55.300 0.150 0.000 1.117 373 M CB -0.455 32.181 32.600 0.059 0.000 1.670 373 M HN 0.653 nan 8.290 nan 0.000 0.466 374 W N 3.938 125.280 121.300 0.070 0.000 2.992 374 W HA 0.767 5.426 4.660 -0.002 0.000 0.342 374 W C -1.543 174.885 176.519 -0.152 0.000 1.176 374 W CA -1.350 55.987 57.345 -0.013 0.000 1.118 374 W CB 1.072 30.358 29.460 -0.291 0.000 1.457 374 W HN 0.888 nan 8.180 nan 0.000 0.573 375 c N 0.300 118.764 118.600 -0.225 0.000 3.170 375 c HA 0.843 5.411 4.570 -0.002 0.000 0.319 375 c C 0.049 173.817 174.090 -0.537 0.000 1.260 375 c CA -0.610 55.203 56.329 -0.860 0.000 1.374 375 c CB 0.918 43.113 42.510 -0.525 0.000 1.739 375 c HN 1.100 nan 8.230 nan 0.000 0.479 376 A N 1.657 123.759 122.820 -1.197 0.000 2.354 376 A HA 0.609 4.928 4.320 -0.002 0.000 0.269 376 A C 1.104 178.485 177.584 -0.339 0.000 1.109 376 A CA 0.467 52.319 52.037 -0.309 0.000 0.800 376 A CB 0.243 19.186 19.000 -0.094 0.000 1.045 376 A HN 1.871 nan 8.150 nan 0.000 0.489 377 T N -1.139 113.346 114.554 -0.115 0.000 3.235 377 T HA 0.324 4.673 4.350 -0.002 0.000 0.251 377 T C 0.358 175.012 174.700 -0.076 0.000 1.060 377 T CA 0.485 62.499 62.100 -0.144 0.000 0.949 377 T CB -0.499 68.302 68.868 -0.113 0.000 1.020 377 T HN 0.890 nan 8.240 nan 0.000 0.564 378 T N -0.613 113.931 114.554 -0.018 0.000 2.993 378 T HA 0.611 4.960 4.350 -0.002 0.000 0.312 378 T C 1.370 176.145 174.700 0.125 0.000 1.115 378 T CA -0.002 62.125 62.100 0.045 0.000 1.027 378 T CB 1.237 70.140 68.868 0.058 0.000 1.116 378 T HN 0.077 nan 8.240 nan 0.000 0.464 379 A N 3.819 126.714 122.820 0.126 0.000 1.954 379 A HA -0.112 4.207 4.320 -0.002 0.000 0.222 379 A C 1.151 178.888 177.584 0.256 0.000 1.199 379 A CA 1.764 53.912 52.037 0.185 0.000 0.657 379 A CB -0.628 18.454 19.000 0.136 0.000 0.823 379 A HN 0.791 nan 8.150 nan 0.000 0.463 380 N N -2.778 116.059 118.700 0.228 0.000 2.321 380 N HA 0.353 5.092 4.740 -0.002 0.000 0.299 380 N C -0.176 175.533 175.510 0.332 0.000 1.048 380 N CA -0.429 52.792 53.050 0.284 0.000 0.836 380 N CB 1.426 40.033 38.487 0.201 0.000 1.269 380 N HN 0.204 nan 8.380 nan 0.000 0.486 381 Y N 3.570 124.075 120.300 0.342 0.000 2.353 381 Y HA 0.164 4.713 4.550 -0.002 0.000 0.294 381 Y C 1.481 177.557 175.900 0.293 0.000 1.135 381 Y CA 1.199 59.521 58.100 0.369 0.000 1.176 381 Y CB 0.084 38.908 38.460 0.608 0.000 1.124 381 Y HN 0.519 nan 8.280 nan 0.000 0.537 382 D N 0.921 121.633 120.400 0.520 0.000 2.126 382 D HA -0.222 4.416 4.640 -0.002 0.000 0.190 382 D C 1.442 177.799 176.300 0.095 0.000 1.001 382 D CA 2.255 56.458 54.000 0.338 0.000 0.841 382 D CB -0.414 40.529 40.800 0.238 0.000 0.949 382 D HN 0.663 nan 8.370 nan 0.000 0.446 383 D N 0.352 120.804 120.400 0.085 0.000 2.123 383 D HA -0.116 4.523 4.640 -0.002 0.000 0.200 383 D C 1.378 177.667 176.300 -0.017 0.000 0.976 383 D CA 0.939 54.958 54.000 0.032 0.000 0.831 383 D CB -0.391 40.439 40.800 0.049 0.000 0.974 383 D HN 0.117 nan 8.370 nan 0.000 0.469 384 D N 0.013 120.397 120.400 -0.026 0.000 2.213 384 D HA 0.012 4.651 4.640 -0.002 0.000 0.205 384 D C 0.587 176.793 176.300 -0.157 0.000 0.961 384 D CA 0.266 54.233 54.000 -0.055 0.000 0.853 384 D CB -0.031 40.765 40.800 -0.007 0.000 0.967 384 D HN 0.110 nan 8.370 nan 0.000 0.496 385 R N 0.096 120.366 120.500 -0.383 0.000 3.516 385 R HA -0.127 4.212 4.340 -0.002 0.000 0.271 385 R C -0.661 175.438 176.300 -0.335 0.000 1.098 385 R CA 0.590 56.233 56.100 -0.762 0.000 0.732 385 R CB -0.854 29.187 30.300 -0.432 0.000 1.152 385 R HN -0.004 nan 8.270 nan 0.000 0.455 386 K N 1.282 121.603 120.400 -0.133 0.000 2.293 386 K HA 0.297 4.616 4.320 -0.002 0.000 0.267 386 K C 0.029 176.760 176.600 0.219 0.000 1.010 386 K CA -0.258 56.048 56.287 0.031 0.000 0.875 386 K CB 0.988 33.474 32.500 -0.022 0.000 1.106 386 K HN 0.270 nan 8.250 nan 0.000 0.450 387 W N 0.737 122.045 121.300 0.013 0.000 3.032 387 W HA 0.792 5.451 4.660 -0.002 0.000 0.341 387 W C -1.012 175.413 176.519 -0.156 0.000 1.202 387 W CA -1.216 56.129 57.345 -0.000 0.000 1.132 387 W CB 1.265 30.694 29.460 -0.052 0.000 1.465 387 W HN 0.551 nan 8.180 nan 0.000 0.576 388 G N 0.538 109.253 108.800 -0.143 0.000 2.698 388 G HA2 0.581 4.540 3.960 -0.002 0.000 0.293 388 G HA3 0.581 4.540 3.960 -0.002 0.000 0.293 388 G C -2.618 172.243 174.900 -0.065 0.000 1.437 388 G CA -0.933 43.898 45.100 -0.448 0.000 0.852 388 G HN 0.256 nan 8.290 nan 0.000 0.499 389 F N 1.013 120.972 119.950 0.015 0.000 2.424 389 F HA 0.330 4.856 4.527 -0.002 0.000 0.356 389 F C 1.212 177.020 175.800 0.012 0.000 1.110 389 F CA -1.062 57.008 58.000 0.116 0.000 1.161 389 F CB 0.765 39.815 39.000 0.083 0.000 1.115 389 F HN 0.345 nan 8.300 nan 0.000 0.507 390 c N 6.599 125.342 118.600 0.238 0.000 2.648 390 c HA 0.138 4.707 4.570 -0.002 0.000 0.406 390 c C -1.756 172.363 174.090 0.049 0.000 1.406 390 c CA -1.295 55.091 56.329 0.095 0.000 1.610 390 c CB -1.213 41.345 42.510 0.080 0.000 2.451 390 c HN 0.497 nan 8.230 nan 0.000 0.608 391 P HA 0.053 nan 4.420 nan 0.000 0.263 391 P C 0.004 177.253 177.300 -0.086 0.000 1.175 391 P CA 0.617 63.679 63.100 -0.063 0.000 0.761 391 P CB 0.563 32.204 31.700 -0.099 0.000 0.794 392 D N 2.042 122.361 120.400 -0.134 0.000 2.390 392 D HA 0.084 4.723 4.640 -0.002 0.000 0.279 392 D C 0.949 177.143 176.300 -0.177 0.000 1.193 392 D CA 0.215 54.125 54.000 -0.151 0.000 1.112 392 D CB -0.323 40.361 40.800 -0.193 0.000 1.182 392 D HN 0.145 nan 8.370 nan 0.000 0.569 393 Q N -0.800 118.868 119.800 -0.221 0.000 2.402 393 Q HA 0.287 4.626 4.340 -0.002 0.000 0.206 393 Q C 0.788 176.586 176.000 -0.337 0.000 0.919 393 Q CA 0.890 56.555 55.803 -0.230 0.000 0.923 393 Q CB -0.120 28.501 28.738 -0.195 0.000 1.048 393 Q HN 0.743 nan 8.270 nan 0.000 0.515 394 G N -0.743 107.747 108.800 -0.517 0.000 2.749 394 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.242 394 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.242 394 G C -1.031 173.314 174.900 -0.925 0.000 1.364 394 G CA -0.072 44.586 45.100 -0.738 0.000 0.888 394 G HN 0.221 nan 8.290 nan 0.000 0.566 395 Y N -0.457 119.620 120.300 -0.372 0.000 2.409 395 Y HA 0.643 5.192 4.550 -0.002 0.000 0.343 395 Y C 0.796 176.746 175.900 0.082 0.000 0.973 395 Y CA -0.302 57.570 58.100 -0.380 0.000 1.064 395 Y CB 2.169 40.124 38.460 -0.842 0.000 1.207 395 Y HN 0.728 nan 8.280 nan 0.000 0.452 396 S N 2.877 118.828 115.700 0.418 0.000 2.498 396 S HA 0.023 4.492 4.470 -0.002 0.000 0.281 396 S C 1.049 175.922 174.600 0.456 0.000 1.265 396 S CA -0.530 57.913 58.200 0.404 0.000 1.071 396 S CB 0.123 63.579 63.200 0.426 0.000 0.894 396 S HN 0.726 nan 8.310 nan 0.000 0.491 397 L N 7.349 128.796 121.223 0.374 0.000 2.131 397 L HA 0.066 4.404 4.340 -0.002 0.000 0.210 397 L C 1.658 178.580 176.870 0.086 0.000 1.092 397 L CA 1.816 56.737 54.840 0.135 0.000 0.759 397 L CB -1.133 40.832 42.059 -0.157 0.000 0.903 397 L HN 0.864 nan 8.230 nan 0.000 0.435 398 F N 0.012 119.970 119.950 0.013 0.000 2.025 398 F HA -0.277 4.250 4.527 -0.001 0.000 0.297 398 F C 2.073 177.834 175.800 -0.065 0.000 1.132 398 F CA 2.225 60.210 58.000 -0.024 0.000 1.191 398 F CB -0.834 38.169 39.000 0.004 0.000 0.963 398 F HN 0.061 nan 8.300 nan 0.000 0.481 399 L N -0.268 120.708 121.223 -0.413 0.000 1.994 399 L HA -0.231 4.107 4.340 -0.002 0.000 0.208 399 L C 2.401 179.105 176.870 -0.277 0.000 1.071 399 L CA 1.390 55.844 54.840 -0.643 0.000 0.745 399 L CB -1.075 40.833 42.059 -0.253 0.000 0.892 399 L HN 0.081 nan 8.230 nan 0.000 0.431 400 V N 0.171 120.115 119.914 0.050 0.000 2.332 400 V HA -0.320 3.799 4.120 -0.002 0.000 0.248 400 V C 2.782 178.830 176.094 -0.076 0.000 1.055 400 V CA 1.857 64.214 62.300 0.096 0.000 1.038 400 V CB -1.194 30.808 31.823 0.299 0.000 0.651 400 V HN 0.494 nan 8.190 nan 0.000 0.450 401 A N 0.210 122.964 122.820 -0.111 0.000 1.877 401 A HA -0.115 4.203 4.320 -0.002 0.000 0.216 401 A C 2.491 179.542 177.584 -0.889 0.000 1.186 401 A CA 2.220 53.954 52.037 -0.504 0.000 0.620 401 A CB -0.959 17.835 19.000 -0.343 0.000 0.822 401 A HN 0.594 nan 8.150 nan 0.000 0.443 402 A N -0.748 121.738 122.820 -0.556 0.000 1.884 402 A HA -0.300 4.019 4.320 -0.002 0.000 0.219 402 A C 2.034 179.638 177.584 0.033 0.000 1.197 402 A CA 2.285 54.119 52.037 -0.339 0.000 0.637 402 A CB -1.247 17.310 19.000 -0.739 0.000 0.827 402 A HN 0.843 nan 8.150 nan 0.000 0.450 403 H N -1.041 117.940 119.070 -0.148 0.000 2.265 403 H HA -0.205 4.350 4.556 -0.002 0.000 0.295 403 H C 2.382 177.734 175.328 0.040 0.000 1.084 403 H CA 1.739 57.806 56.048 0.031 0.000 1.261 403 H CB 0.018 29.789 29.762 0.016 0.000 1.360 403 H HN 0.421 nan 8.280 nan 0.000 0.487 404 Q N 0.041 119.864 119.800 0.040 0.000 2.077 404 Q HA -0.166 4.173 4.340 -0.002 0.000 0.206 404 Q C 2.266 178.309 176.000 0.072 0.000 0.989 404 Q CA 1.281 57.042 55.803 -0.069 0.000 0.853 404 Q CB -0.602 27.867 28.738 -0.450 0.000 0.907 404 Q HN 0.519 nan 8.270 nan 0.000 0.418 405 F N 0.338 120.247 119.950 -0.067 0.000 2.269 405 F HA -0.033 4.493 4.527 -0.002 0.000 0.301 405 F C 2.353 177.996 175.800 -0.262 0.000 1.082 405 F CA 0.758 58.640 58.000 -0.196 0.000 1.360 405 F CB -1.430 37.308 39.000 -0.437 0.000 1.041 405 F HN 0.136 nan 8.300 nan 0.000 0.512 406 G N -0.671 108.098 108.800 -0.051 0.000 2.440 406 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 406 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 406 G C 1.656 176.337 174.900 -0.365 0.000 1.154 406 G CA 0.874 45.660 45.100 -0.523 0.000 0.767 406 G HN 0.366 nan 8.290 nan 0.000 0.552 407 H N 0.571 119.587 119.070 -0.091 0.000 2.395 407 H HA 0.073 4.628 4.556 -0.002 0.000 0.299 407 H C 2.965 178.263 175.328 -0.049 0.000 1.070 407 H CA 1.007 57.000 56.048 -0.092 0.000 1.356 407 H CB -0.248 29.454 29.762 -0.100 0.000 1.401 407 H HN 0.386 nan 8.280 nan 0.000 0.524 408 A N 0.943 123.861 122.820 0.164 0.000 2.076 408 A HA -0.153 4.165 4.320 -0.002 0.000 0.220 408 A C 2.126 179.926 177.584 0.359 0.000 1.160 408 A CA 1.357 53.551 52.037 0.262 0.000 0.653 408 A CB -0.250 18.936 19.000 0.309 0.000 0.801 408 A HN 0.192 nan 8.150 nan 0.000 0.455 409 M N -2.514 117.186 119.600 0.167 0.000 2.465 409 M HA 0.222 4.701 4.480 -0.002 0.000 0.249 409 M C 1.490 177.847 176.300 0.094 0.000 1.130 409 M CA 0.944 56.388 55.300 0.239 0.000 1.067 409 M CB -0.265 32.326 32.600 -0.015 0.000 1.394 409 M HN 0.733 nan 8.290 nan 0.000 0.483 410 G N 0.331 109.091 108.800 -0.068 0.000 2.260 410 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.179 410 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.179 410 G C 0.154 174.943 174.900 -0.185 0.000 1.002 410 G CA -0.516 44.498 45.100 -0.143 0.000 0.677 410 G HN 0.332 nan 8.290 nan 0.000 0.486 411 L N 0.301 121.389 121.223 -0.224 0.000 2.472 411 L HA 0.686 5.025 4.340 -0.002 0.000 0.260 411 L C 0.783 177.446 176.870 -0.344 0.000 1.209 411 L CA 0.045 54.715 54.840 -0.283 0.000 0.817 411 L CB 0.738 42.585 42.059 -0.353 0.000 1.106 411 L HN 0.172 nan 8.230 nan 0.000 0.479 412 E N -1.657 118.380 120.200 -0.272 0.000 2.404 412 E HA 0.362 4.711 4.350 -0.002 0.000 0.264 412 E C -1.028 175.528 176.600 -0.073 0.000 0.946 412 E CA -0.690 55.604 56.400 -0.177 0.000 0.806 412 E CB 1.069 30.728 29.700 -0.068 0.000 1.334 412 E HN 0.364 nan 8.360 nan 0.000 0.429 413 H N -0.474 118.657 119.070 0.102 0.000 2.852 413 H HA 0.256 4.811 4.556 -0.002 0.000 0.362 413 H C -0.193 175.214 175.328 0.131 0.000 1.122 413 H CA 0.162 56.302 56.048 0.152 0.000 1.419 413 H CB 0.926 30.836 29.762 0.247 0.000 1.401 413 H HN 0.166 nan 8.280 nan 0.000 0.609 414 S N 0.804 116.636 115.700 0.221 0.000 2.578 414 S HA 0.112 4.581 4.470 -0.002 0.000 0.301 414 S C 0.467 174.983 174.600 -0.141 0.000 1.091 414 S CA -0.803 57.415 58.200 0.030 0.000 1.032 414 S CB 1.783 64.981 63.200 -0.003 0.000 1.064 414 S HN 0.750 nan 8.310 nan 0.000 0.508 415 Q N 0.742 120.332 119.800 -0.350 0.000 2.356 415 Q HA 0.124 4.463 4.340 -0.002 0.000 0.205 415 Q C -0.669 175.166 176.000 -0.275 0.000 0.901 415 Q CA 0.011 55.449 55.803 -0.608 0.000 0.938 415 Q CB 0.166 28.462 28.738 -0.737 0.000 1.081 415 Q HN 0.664 nan 8.270 nan 0.000 0.517 416 D N 1.379 121.686 120.400 -0.155 0.000 2.352 416 D HA 0.062 4.701 4.640 -0.002 0.000 0.245 416 D C -1.892 174.385 176.300 -0.039 0.000 1.224 416 D CA -2.256 51.695 54.000 -0.081 0.000 0.879 416 D CB 1.400 42.165 40.800 -0.057 0.000 1.057 416 D HN -0.126 nan 8.370 nan 0.000 0.491 417 P HA -0.050 nan 4.420 nan 0.000 0.220 417 P C 1.189 178.495 177.300 0.011 0.000 1.144 417 P CA 0.904 64.016 63.100 0.020 0.000 0.800 417 P CB 0.290 32.007 31.700 0.029 0.000 0.772 418 G N 0.022 108.819 108.800 -0.005 0.000 2.395 418 G HA2 0.027 3.986 3.960 -0.002 0.000 0.214 418 G HA3 0.027 3.986 3.960 -0.002 0.000 0.214 418 G C 0.600 175.501 174.900 0.002 0.000 1.177 418 G CA 0.428 45.523 45.100 -0.009 0.000 0.794 418 G HN 0.445 nan 8.290 nan 0.000 0.532 419 A N 0.200 123.019 122.820 -0.002 0.000 2.587 419 A HA 0.214 4.533 4.320 -0.002 0.000 0.235 419 A C 1.510 179.112 177.584 0.031 0.000 1.044 419 A CA 0.131 52.175 52.037 0.011 0.000 0.754 419 A CB 0.208 19.212 19.000 0.006 0.000 0.968 419 A HN 0.670 nan 8.150 nan 0.000 0.509 420 L N 2.490 123.757 121.223 0.073 0.000 2.265 420 L HA -0.092 4.247 4.340 -0.002 0.000 0.215 420 L C 1.695 178.489 176.870 -0.127 0.000 1.117 420 L CA 1.753 56.648 54.840 0.092 0.000 0.782 420 L CB -0.295 41.899 42.059 0.226 0.000 0.914 420 L HN 0.691 nan 8.230 nan 0.000 0.441 421 M N 0.245 119.783 119.600 -0.104 0.000 2.628 421 M HA 0.267 4.746 4.480 -0.002 0.000 0.232 421 M C 0.867 177.116 176.300 -0.085 0.000 1.128 421 M CA 0.033 55.192 55.300 -0.235 0.000 1.040 421 M CB -1.740 30.810 32.600 -0.083 0.000 1.608 421 M HN 0.298 nan 8.290 nan 0.000 0.507 422 A N 2.299 125.087 122.820 -0.054 0.000 2.440 422 A HA 0.338 4.656 4.320 -0.002 0.000 0.251 422 A C -1.110 176.486 177.584 0.018 0.000 1.089 422 A CA -0.978 51.072 52.037 0.022 0.000 0.779 422 A CB -0.076 18.955 19.000 0.052 0.000 1.022 422 A HN 0.189 nan 8.150 nan 0.000 0.492 423 P HA -0.096 nan 4.420 nan 0.000 0.213 423 P C 0.558 177.881 177.300 0.039 0.000 1.170 423 P CA 0.925 63.835 63.100 -0.316 0.000 0.893 423 P CB -0.197 31.101 31.700 -0.670 0.000 0.784 424 I N 0.343 120.983 120.570 0.117 0.000 2.775 424 I HA -0.107 4.062 4.170 -0.002 0.000 0.290 424 I C 0.995 177.202 176.117 0.150 0.000 1.203 424 I CA 0.018 61.376 61.300 0.097 0.000 1.433 424 I CB -0.722 37.326 38.000 0.080 0.000 1.354 424 I HN 0.008 nan 8.210 nan 0.000 0.579 425 Y N 6.558 126.878 120.300 0.033 0.000 2.346 425 Y HA 0.271 4.819 4.550 -0.002 0.000 0.330 425 Y C -0.033 175.936 175.900 0.115 0.000 1.178 425 Y CA 0.195 58.339 58.100 0.074 0.000 1.331 425 Y CB 1.002 39.478 38.460 0.028 0.000 1.253 425 Y HN 0.559 nan 8.280 nan 0.000 0.529 426 T N 6.656 120.791 114.554 -0.698 0.000 3.237 426 T HA 0.103 4.452 4.350 -0.002 0.000 0.319 426 T C -1.996 172.358 174.700 -0.576 0.000 1.037 426 T CA -0.499 61.298 62.100 -0.505 0.000 1.048 426 T CB 0.059 68.835 68.868 -0.154 0.000 1.081 426 T HN 0.509 nan 8.240 nan 0.000 0.455 427 Y N 3.712 123.703 120.300 -0.515 0.000 2.465 427 Y HA 0.421 4.970 4.550 -0.002 0.000 0.331 427 Y C 0.132 175.990 175.900 -0.069 0.000 1.102 427 Y CA -0.181 57.789 58.100 -0.217 0.000 1.358 427 Y CB 0.378 38.837 38.460 -0.002 0.000 1.213 427 Y HN 0.510 nan 8.280 nan 0.000 0.525 428 T N 7.487 121.759 114.554 -0.470 0.000 2.934 428 T HA 0.176 4.525 4.350 -0.002 0.000 0.328 428 T C 0.817 175.199 174.700 -0.531 0.000 1.068 428 T CA -0.871 60.983 62.100 -0.410 0.000 1.018 428 T CB 1.234 70.087 68.868 -0.025 0.000 1.009 428 T HN 0.695 nan 8.240 nan 0.000 0.471 429 K N 3.698 123.629 120.400 -0.782 0.000 2.001 429 K HA -0.101 4.218 4.320 -0.002 0.000 0.214 429 K C 0.665 177.233 176.600 -0.053 0.000 1.050 429 K CA 1.674 57.737 56.287 -0.373 0.000 0.934 429 K CB -0.119 32.272 32.500 -0.182 0.000 0.718 429 K HN 0.541 nan 8.250 nan 0.000 0.443 430 N N 0.964 119.634 118.700 -0.050 0.000 3.245 430 N HA 0.053 4.791 4.740 -0.002 0.000 0.296 430 N C -0.996 174.544 175.510 0.049 0.000 1.254 430 N CA -0.617 52.441 53.050 0.013 0.000 1.190 430 N CB -0.125 38.348 38.487 -0.022 0.000 1.460 430 N HN 0.110 nan 8.380 nan 0.000 0.538 431 F N 2.657 122.609 119.950 0.004 0.000 2.602 431 F HA 0.023 4.549 4.527 -0.002 0.000 0.367 431 F C 0.638 176.449 175.800 0.018 0.000 1.126 431 F CA 0.016 58.036 58.000 0.034 0.000 1.321 431 F CB 0.384 39.494 39.000 0.183 0.000 1.094 431 F HN 0.226 nan 8.300 nan 0.000 0.594 432 R N 7.738 127.593 120.500 -1.075 0.000 2.522 432 R HA 0.302 4.641 4.340 -0.002 0.000 0.273 432 R C -1.790 173.908 176.300 -1.005 0.000 1.133 432 R CA -0.834 54.739 56.100 -0.879 0.000 0.969 432 R CB 0.958 31.030 30.300 -0.380 0.000 1.235 432 R HN 0.854 nan 8.270 nan 0.000 0.433 433 L N 3.275 123.995 121.223 -0.839 0.000 2.543 433 L HA 0.010 4.348 4.340 -0.002 0.000 0.285 433 L C 0.869 177.570 176.870 -0.281 0.000 1.236 433 L CA 0.535 55.079 54.840 -0.494 0.000 0.871 433 L CB 0.855 42.709 42.059 -0.341 0.000 1.121 433 L HN 0.822 nan 8.230 nan 0.000 0.501 434 S N 2.129 117.735 115.700 -0.158 0.000 2.617 434 S HA 0.046 4.515 4.470 -0.002 0.000 0.269 434 S C 0.624 175.192 174.600 -0.054 0.000 1.292 434 S CA -0.471 57.675 58.200 -0.091 0.000 1.010 434 S CB 1.513 64.687 63.200 -0.044 0.000 0.944 434 S HN 0.718 nan 8.310 nan 0.000 0.536 435 Q N 0.428 120.201 119.800 -0.044 0.000 2.226 435 Q HA -0.163 4.175 4.340 -0.002 0.000 0.204 435 Q C 1.376 177.378 176.000 0.002 0.000 0.975 435 Q CA 2.053 57.844 55.803 -0.021 0.000 0.866 435 Q CB -0.302 28.422 28.738 -0.022 0.000 0.915 435 Q HN 0.942 nan 8.270 nan 0.000 0.440 436 D N -0.134 120.267 120.400 0.001 0.000 2.097 436 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 436 D C 1.172 177.503 176.300 0.051 0.000 0.984 436 D CA 1.616 55.625 54.000 0.015 0.000 0.826 436 D CB -0.006 40.794 40.800 0.000 0.000 0.973 436 D HN 0.276 nan 8.370 nan 0.000 0.460 437 D N 0.073 120.517 120.400 0.074 0.000 2.084 437 D HA -0.130 4.508 4.640 -0.002 0.000 0.194 437 D C 2.350 178.784 176.300 0.223 0.000 0.990 437 D CA 0.715 54.822 54.000 0.177 0.000 0.826 437 D CB -0.410 40.492 40.800 0.170 0.000 0.971 437 D HN 0.361 nan 8.370 nan 0.000 0.453 438 I N 1.079 121.727 120.570 0.131 0.000 2.151 438 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 438 I C 2.533 178.730 176.117 0.132 0.000 1.080 438 I CA 1.136 62.517 61.300 0.135 0.000 1.339 438 I CB -0.411 37.623 38.000 0.056 0.000 1.039 438 I HN 0.005 nan 8.210 nan 0.000 0.409 439 K N 1.682 122.135 120.400 0.088 0.000 2.026 439 K HA -0.161 4.157 4.320 -0.002 0.000 0.208 439 K C 2.055 178.705 176.600 0.083 0.000 1.048 439 K CA 1.922 58.251 56.287 0.071 0.000 0.929 439 K CB -0.607 31.918 32.500 0.041 0.000 0.713 439 K HN 0.373 nan 8.250 nan 0.000 0.439 440 G N 1.717 110.571 108.800 0.089 0.000 2.459 440 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 440 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 440 G C 1.583 176.542 174.900 0.099 0.000 1.183 440 G CA 0.927 46.069 45.100 0.069 0.000 0.776 440 G HN 0.383 nan 8.290 nan 0.000 0.552 441 I N 1.338 122.013 120.570 0.176 0.000 2.315 441 I HA -0.121 4.048 4.170 -0.002 0.000 0.248 441 I C 2.790 179.092 176.117 0.308 0.000 1.117 441 I CA 1.852 63.283 61.300 0.219 0.000 1.404 441 I CB -0.202 37.996 38.000 0.330 0.000 1.071 441 I HN 0.510 nan 8.210 nan 0.000 0.419 442 Q N 0.200 120.137 119.800 0.229 0.000 2.360 442 Q HA -0.046 4.293 4.340 -0.002 0.000 0.202 442 Q C 1.268 177.346 176.000 0.130 0.000 0.915 442 Q CA 0.633 56.558 55.803 0.204 0.000 0.943 442 Q CB -0.382 28.451 28.738 0.159 0.000 1.064 442 Q HN 0.752 nan 8.270 nan 0.000 0.511 443 E N -0.023 120.233 120.200 0.094 0.000 2.479 443 E HA 0.021 4.369 4.350 -0.002 0.000 0.193 443 E C 1.350 177.945 176.600 -0.010 0.000 1.049 443 E CA -0.131 56.290 56.400 0.036 0.000 0.870 443 E CB 0.228 29.939 29.700 0.020 0.000 0.944 443 E HN 0.218 nan 8.360 nan 0.000 0.492 444 L N -0.481 120.742 121.223 -0.000 0.000 2.269 444 L HA 0.125 4.463 4.340 -0.002 0.000 0.200 444 L C 1.151 177.800 176.870 -0.368 0.000 1.069 444 L CA 1.254 55.971 54.840 -0.205 0.000 0.804 444 L CB -0.412 41.550 42.059 -0.162 0.000 0.987 444 L HN 0.240 nan 8.230 nan 0.000 0.468 445 Y N -0.618 119.701 120.300 0.032 0.000 2.467 445 Y HA 0.448 4.997 4.550 -0.002 0.000 0.259 445 Y C 1.354 177.278 175.900 0.040 0.000 1.084 445 Y CA 0.248 58.375 58.100 0.044 0.000 1.275 445 Y CB 0.221 38.721 38.460 0.066 0.000 1.208 445 Y HN 0.225 nan 8.280 nan 0.000 0.511 446 G N 1.140 110.049 108.800 0.182 0.000 2.814 446 G HA2 0.053 4.012 3.960 -0.002 0.000 0.677 446 G HA3 0.053 4.012 3.960 -0.002 0.000 0.677 446 G C -0.075 174.902 174.900 0.128 0.000 1.429 446 G CA -0.795 44.378 45.100 0.122 0.000 0.868 446 G HN 0.595 nan 8.290 nan 0.000 0.553 447 A N 0.358 123.233 122.820 0.092 0.000 2.327 447 A HA 0.764 5.083 4.320 -0.002 0.000 0.255 447 A C 1.442 179.067 177.584 0.068 0.000 1.099 447 A CA 0.944 53.030 52.037 0.082 0.000 0.801 447 A CB -0.098 18.939 19.000 0.061 0.000 1.062 447 A HN 2.494 nan 8.150 nan 0.000 0.496 448 S N 1.808 117.543 115.700 0.058 0.000 2.596 448 S HA 0.282 4.751 4.470 -0.002 0.000 0.298 448 S C -1.489 173.132 174.600 0.035 0.000 1.255 448 S CA -0.581 57.646 58.200 0.045 0.000 1.083 448 S CB -0.723 62.501 63.200 0.040 0.000 0.837 448 S HN 0.681 nan 8.310 nan 0.000 0.499 449 P HA 0.000 nan 4.420 nan 0.000 0.216 449 P CA 0.000 63.115 63.100 0.025 0.000 0.800 449 P CB 0.000 31.714 31.700 0.023 0.000 0.726