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 3es9_1_B DATA FIRST_RESID 73 DATA SEQUENCE MKKTGRNIIX XXXXXTGTAE EFANRLSKDA HRYGMRGXXX XXXXXDLADL DATA SEQUENCE SSLPEIDKSX XXXXXXXXXX XXXXXXXXXX XDWLQETDVD LTGXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXNL EEDFITWREQ DATA SEQUENCE FWPAVCEFFG VEAXXXXSSI RQYELVVHED MDVAKVYTGE MGRLKSYENQ DATA SEQUENCE KPPFDAKNPF LAAVTANRKL NQGTERHLMH LELDISDSKI RYESGDHVAV DATA SEQUENCE YPANDSALVN QIGEILGADL DVIMSLNNLD EESNKKHPFP CPTTYRTALT DATA SEQUENCE YYLDITNPPR TNVLYELAQY ASEPSEQEHL HKMASSSGEG KELYLSWVVE DATA SEQUENCE ARRHILAILQ DYPSLRPPID HLCELLPRLQ ARYYSIASSS KVHPNSVHIC DATA SEQUENCE AVAVEYEAKS GRVNKGVATS WLRAKEPXXX XXXRALVPMF VRKSQFRLPF DATA SEQUENCE KSTTPVIMVG PGTGIAPFMG FIQERAWLRE QGKEVGETLL YYGCRRSDED DATA SEQUENCE YLYREELARF HKDGALTQLN VAFSREQAHK VYVQHLLKRD REHLWKLIHE DATA SEQUENCE GGAHIYVCGD ARNMAKDVQN TFYDIVAEFG PMEHTQAVDY VKKLMTKGRY DATA SEQUENCE SLDVWS 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 73 M HA 0.000 nan 4.480 nan 0.000 0.227 73 M C 0.000 176.304 176.300 0.007 0.000 1.140 73 M CA 0.000 55.304 55.300 0.007 0.000 0.988 73 M CB 0.000 32.606 32.600 0.010 0.000 1.302 74 K N 1.148 121.552 120.400 0.008 0.000 2.281 74 K HA -0.027 4.291 4.320 -0.004 0.000 0.203 74 K C 0.804 177.407 176.600 0.006 0.000 1.046 74 K CA 0.825 57.117 56.287 0.007 0.000 0.938 74 K CB -0.057 32.448 32.500 0.008 0.000 0.737 74 K HN 0.287 nan 8.250 nan 0.000 0.458 75 K N 1.144 121.547 120.400 0.005 0.000 2.743 75 K HA -0.006 4.311 4.320 -0.004 0.000 0.219 75 K C 0.818 177.419 176.600 0.002 0.000 1.003 75 K CA 0.859 57.148 56.287 0.003 0.000 1.156 75 K CB 0.031 32.532 32.500 0.002 0.000 0.932 75 K HN 0.354 nan 8.250 nan 0.000 0.490 76 T N -6.019 108.537 114.554 0.003 0.000 3.151 76 T HA 0.167 4.515 4.350 -0.004 0.000 0.257 76 T C 1.229 175.930 174.700 0.002 0.000 0.872 76 T CA 0.331 62.432 62.100 0.001 0.000 0.873 76 T CB 0.651 69.519 68.868 0.001 0.000 1.272 76 T HN 0.200 nan 8.240 nan 0.000 0.543 77 G N 2.395 111.198 108.800 0.004 0.000 2.141 77 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.231 77 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.231 77 G C 0.187 175.089 174.900 0.003 0.000 0.984 77 G CA -0.199 44.903 45.100 0.003 0.000 0.660 77 G HN 0.603 nan 8.290 nan 0.000 0.525 78 R N 0.288 120.792 120.500 0.006 0.000 2.574 78 R HA 0.588 4.926 4.340 -0.004 0.000 0.266 78 R C 1.219 177.524 176.300 0.007 0.000 1.157 78 R CA 0.228 56.334 56.100 0.011 0.000 1.187 78 R CB 0.352 30.662 30.300 0.017 0.000 1.179 78 R HN 0.564 nan 8.270 nan 0.000 0.600 79 N N -0.344 118.363 118.700 0.012 0.000 2.996 79 N HA -0.024 4.714 4.740 -0.004 0.000 0.319 79 N C 0.573 176.095 175.510 0.020 0.000 1.045 79 N CA -0.389 52.661 53.050 0.000 0.000 1.512 79 N CB 0.139 38.605 38.487 -0.036 0.000 0.896 79 N HN 0.454 nan 8.380 nan 0.000 1.366 80 I N 2.401 122.991 120.570 0.034 0.000 2.996 80 I HA -0.067 4.101 4.170 -0.004 0.000 0.311 80 I C 0.588 176.761 176.117 0.092 0.000 1.219 80 I CA 0.076 61.423 61.300 0.079 0.000 1.452 80 I CB 0.505 38.601 38.000 0.160 0.000 1.319 80 I HN 0.388 nan 8.210 nan 0.000 0.564 89 G N -0.068 108.700 108.800 -0.054 0.000 4.589 89 G HA2 0.170 4.128 3.960 -0.004 0.000 0.218 89 G HA3 0.170 4.128 3.960 -0.004 0.000 0.218 89 G C 0.883 175.693 174.900 -0.150 0.000 0.678 89 G CA 0.917 45.971 45.100 -0.078 0.000 0.859 89 G HN 0.661 nan 8.290 nan 0.000 0.650 90 T N 1.305 115.742 114.554 -0.194 0.000 3.035 90 T HA 0.226 4.574 4.350 -0.004 0.000 0.268 90 T C 2.567 176.897 174.700 -0.616 0.000 1.109 90 T CA 1.637 63.477 62.100 -0.435 0.000 1.119 90 T CB 0.105 68.754 68.868 -0.364 0.000 0.900 90 T HN 0.513 nan 8.240 nan 0.000 0.503 91 A N 1.692 124.400 122.820 -0.186 0.000 1.897 91 A HA -0.047 4.271 4.320 -0.004 0.000 0.215 91 A C 2.206 179.796 177.584 0.010 0.000 1.181 91 A CA 1.356 53.421 52.037 0.046 0.000 0.620 91 A CB -0.479 18.592 19.000 0.118 0.000 0.821 91 A HN 0.535 nan 8.150 nan 0.000 0.443 92 E N -0.332 119.838 120.200 -0.050 0.000 2.204 92 E HA -0.220 4.128 4.350 -0.004 0.000 0.195 92 E C 1.936 178.505 176.600 -0.053 0.000 0.990 92 E CA 1.113 57.498 56.400 -0.025 0.000 0.821 92 E CB -0.068 29.611 29.700 -0.036 0.000 0.750 92 E HN 0.690 nan 8.360 nan 0.000 0.477 93 E N -0.180 119.908 120.200 -0.186 0.000 2.112 93 E HA -0.133 4.215 4.350 -0.004 0.000 0.190 93 E C 1.514 178.045 176.600 -0.114 0.000 0.979 93 E CA 0.666 56.933 56.400 -0.222 0.000 0.814 93 E CB -0.067 29.391 29.700 -0.403 0.000 0.762 93 E HN 0.280 nan 8.360 nan 0.000 0.460 94 F N 0.787 120.738 119.950 0.002 0.000 2.502 94 F HA 0.084 4.609 4.527 -0.004 0.000 0.298 94 F C 2.285 178.195 175.800 0.184 0.000 1.111 94 F CA 0.621 58.672 58.000 0.085 0.000 1.445 94 F CB -0.837 38.264 39.000 0.169 0.000 1.081 94 F HN 0.060 nan 8.300 nan 0.000 0.558 95 A N 0.396 123.371 122.820 0.259 0.000 1.873 95 A HA -0.150 4.168 4.320 -0.004 0.000 0.215 95 A C 2.232 179.920 177.584 0.173 0.000 1.186 95 A CA 1.600 53.754 52.037 0.196 0.000 0.616 95 A CB -0.636 18.435 19.000 0.120 0.000 0.823 95 A HN 0.284 nan 8.150 nan 0.000 0.442 96 N N -0.179 118.596 118.700 0.125 0.000 2.331 96 N HA -0.059 4.678 4.740 -0.004 0.000 0.180 96 N C 1.039 176.632 175.510 0.138 0.000 1.019 96 N CA 0.582 53.693 53.050 0.102 0.000 0.881 96 N CB -0.222 38.294 38.487 0.048 0.000 0.972 96 N HN 0.452 nan 8.380 nan 0.000 0.435 97 R N 0.676 121.290 120.500 0.190 0.000 2.535 97 R HA 0.186 4.524 4.340 -0.004 0.000 0.233 97 R C 0.960 177.454 176.300 0.324 0.000 1.202 97 R CA 0.178 56.419 56.100 0.234 0.000 1.205 97 R CB 0.119 30.590 30.300 0.286 0.000 1.153 97 R HN 0.236 nan 8.270 nan 0.000 0.512 98 L N -2.557 118.854 121.223 0.312 0.000 2.463 98 L HA 0.006 4.344 4.340 -0.004 0.000 0.208 98 L C 1.947 179.039 176.870 0.370 0.000 1.082 98 L CA 0.301 55.425 54.840 0.473 0.000 0.997 98 L CB -0.302 42.017 42.059 0.432 0.000 1.953 98 L HN 0.130 nan 8.230 nan 0.000 0.499 99 S N 0.347 116.195 115.700 0.247 0.000 2.419 99 S HA -0.148 4.320 4.470 -0.004 0.000 0.233 99 S C 1.689 176.350 174.600 0.101 0.000 1.016 99 S CA 1.099 59.402 58.200 0.173 0.000 0.974 99 S CB -0.272 63.001 63.200 0.121 0.000 0.786 99 S HN 0.331 nan 8.310 nan 0.000 0.492 100 K N 0.747 121.194 120.400 0.079 0.000 2.243 100 K HA 0.056 4.374 4.320 -0.004 0.000 0.201 100 K C 1.301 177.873 176.600 -0.046 0.000 1.051 100 K CA 1.035 57.338 56.287 0.026 0.000 0.970 100 K CB -0.129 32.385 32.500 0.023 0.000 0.755 100 K HN 0.309 nan 8.250 nan 0.000 0.465 101 D N 1.314 121.658 120.400 -0.095 0.000 2.183 101 D HA -0.087 4.551 4.640 -0.004 0.000 0.203 101 D C 1.829 177.752 176.300 -0.628 0.000 0.969 101 D CA 0.961 54.713 54.000 -0.414 0.000 0.842 101 D CB -0.202 40.317 40.800 -0.469 0.000 0.957 101 D HN 0.133 nan 8.370 nan 0.000 0.484 102 A N 1.027 123.657 122.820 -0.317 0.000 1.903 102 A HA -0.313 4.005 4.320 -0.004 0.000 0.219 102 A C 2.064 179.562 177.584 -0.144 0.000 1.191 102 A CA 2.364 54.318 52.037 -0.139 0.000 0.638 102 A CB -1.175 17.894 19.000 0.116 0.000 0.823 102 A HN 0.444 nan 8.150 nan 0.000 0.451 103 H N -0.003 118.951 119.070 -0.194 0.000 2.353 103 H HA -0.081 4.472 4.556 -0.004 0.000 0.298 103 H C 1.709 176.873 175.328 -0.272 0.000 1.103 103 H CA 2.090 58.023 56.048 -0.192 0.000 1.293 103 H CB -0.318 29.337 29.762 -0.179 0.000 1.372 103 H HN 0.444 nan 8.280 nan 0.000 0.501 104 R N -0.774 119.164 120.500 -0.936 0.000 2.340 104 R HA -0.008 4.330 4.340 -0.004 0.000 0.215 104 R C -0.078 175.560 176.300 -1.103 0.000 1.017 104 R CA 0.398 55.827 56.100 -1.117 0.000 1.111 104 R CB 0.113 29.765 30.300 -1.079 0.000 1.049 104 R HN 0.454 nan 8.270 nan 0.000 0.490 105 Y N -1.439 118.659 120.300 -0.337 0.000 2.890 105 Y HA 0.242 4.790 4.550 -0.004 0.000 0.266 105 Y C 0.698 176.529 175.900 -0.116 0.000 1.090 105 Y CA -0.413 57.567 58.100 -0.200 0.000 1.258 105 Y CB 1.088 39.435 38.460 -0.188 0.000 1.346 105 Y HN 0.097 nan 8.280 nan 0.000 0.578 106 G N 1.784 110.568 108.800 -0.026 0.000 2.546 106 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.285 106 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.285 106 G C -0.169 174.738 174.900 0.012 0.000 1.105 106 G CA 0.326 45.427 45.100 0.001 0.000 1.189 106 G HN 0.294 nan 8.290 nan 0.000 0.534 107 M N 0.106 119.715 119.600 0.015 0.000 5.749 107 M HA 0.084 4.562 4.480 -0.004 0.000 0.676 107 M C 0.734 177.061 176.300 0.045 0.000 2.451 107 M CA -0.663 54.654 55.300 0.028 0.000 0.248 107 M CB 0.612 33.250 32.600 0.063 0.000 1.464 107 M HN 0.557 nan 8.290 nan 0.000 0.720 108 R N 0.136 120.659 120.500 0.038 0.000 2.763 108 R HA 0.301 4.639 4.340 -0.004 0.000 0.348 108 R C 0.185 176.509 176.300 0.040 0.000 0.826 108 R CA 0.639 56.762 56.100 0.038 0.000 1.109 108 R CB -0.524 29.784 30.300 0.014 0.000 0.889 108 R HN 0.321 nan 8.270 nan 0.000 0.402 119 L N 2.566 123.629 121.223 -0.266 0.000 2.933 119 L HA 0.307 4.645 4.340 -0.004 0.000 0.258 119 L C 1.392 178.001 176.870 -0.436 0.000 1.253 119 L CA 0.724 55.303 54.840 -0.435 0.000 1.096 119 L CB -1.314 40.290 42.059 -0.759 0.000 1.432 119 L HN 0.537 nan 8.230 nan 0.000 0.418 120 A N -1.214 121.507 122.820 -0.163 0.000 2.211 120 A HA 0.080 4.397 4.320 -0.004 0.000 0.208 120 A C 1.270 178.880 177.584 0.044 0.000 1.250 120 A CA -0.076 51.959 52.037 -0.002 0.000 0.935 120 A CB 0.254 19.271 19.000 0.028 0.000 0.982 120 A HN 0.290 nan 8.150 nan 0.000 0.490 121 D N 0.566 120.969 120.400 0.006 0.000 2.323 121 D HA 0.098 4.735 4.640 -0.004 0.000 0.239 121 D C 1.010 177.334 176.300 0.040 0.000 1.129 121 D CA 0.202 54.217 54.000 0.025 0.000 0.865 121 D CB 0.259 41.064 40.800 0.008 0.000 0.913 121 D HN 0.404 nan 8.370 nan 0.000 0.517 122 L N -0.051 121.210 121.223 0.062 0.000 2.599 122 L HA 0.013 4.350 4.340 -0.004 0.000 0.230 122 L C 1.770 178.701 176.870 0.102 0.000 1.141 122 L CA 0.413 55.305 54.840 0.086 0.000 0.877 122 L CB 0.137 42.267 42.059 0.119 0.000 1.009 122 L HN -0.132 nan 8.230 nan 0.000 0.447 123 S N -1.668 114.090 115.700 0.097 0.000 2.539 123 S HA 0.091 4.559 4.470 -0.004 0.000 0.221 123 S C 1.196 175.833 174.600 0.061 0.000 0.987 123 S CA -0.078 58.172 58.200 0.083 0.000 0.929 123 S CB 0.463 63.715 63.200 0.087 0.000 0.832 123 S HN 0.179 nan 8.310 nan 0.000 0.492 124 S N 1.855 117.588 115.700 0.055 0.000 2.519 124 S HA 0.315 4.782 4.470 -0.004 0.000 0.245 124 S C 0.518 175.141 174.600 0.039 0.000 1.152 124 S CA -0.214 58.010 58.200 0.041 0.000 1.175 124 S CB 0.344 63.564 63.200 0.034 0.000 0.829 124 S HN 0.287 nan 8.310 nan 0.000 0.472 125 L N 1.506 122.757 121.223 0.046 0.000 2.624 125 L HA 0.419 4.757 4.340 -0.004 0.000 0.222 125 L C -2.080 174.816 176.870 0.044 0.000 1.046 125 L CA 0.224 55.091 54.840 0.045 0.000 0.872 125 L CB -0.416 41.678 42.059 0.057 0.000 1.190 125 L HN -0.006 nan 8.230 nan 0.000 0.487 126 P HA 0.079 nan 4.420 nan 0.000 0.271 126 P C -0.159 177.162 177.300 0.034 0.000 1.535 126 P CA 0.729 63.856 63.100 0.045 0.000 0.820 126 P CB -0.143 31.585 31.700 0.047 0.000 1.606 127 E N -0.700 119.518 120.200 0.029 0.000 2.562 127 E HA 0.211 4.559 4.350 -0.004 0.000 0.214 127 E C 0.304 176.914 176.600 0.017 0.000 0.979 127 E CA 0.023 56.436 56.400 0.022 0.000 1.002 127 E CB 0.628 30.342 29.700 0.022 0.000 1.048 127 E HN 0.300 nan 8.360 nan 0.000 0.488 128 I N 2.334 122.913 120.570 0.016 0.000 2.595 128 I HA 0.139 4.306 4.170 -0.004 0.000 0.275 128 I C -0.609 175.508 176.117 -0.000 0.000 1.092 128 I CA -0.740 60.564 61.300 0.006 0.000 1.145 128 I CB 1.016 39.017 38.000 0.002 0.000 1.276 128 I HN -0.151 nan 8.210 nan 0.000 0.497 129 D N 7.594 127.996 120.400 0.004 0.000 2.819 129 D HA -0.084 4.554 4.640 -0.004 0.000 0.236 129 D C 0.732 177.020 176.300 -0.019 0.000 1.181 129 D CA 1.155 55.161 54.000 0.010 0.000 0.855 129 D CB 0.436 41.243 40.800 0.012 0.000 1.146 129 D HN 0.561 nan 8.370 nan 0.000 0.540 130 K N -0.486 119.917 120.400 0.005 0.000 3.464 130 K HA -0.158 4.160 4.320 -0.004 0.000 0.286 130 K C 0.709 177.118 176.600 -0.317 0.000 1.352 130 K CA 0.562 56.747 56.287 -0.170 0.000 0.928 130 K CB -1.784 30.485 32.500 -0.385 0.000 1.424 130 K HN 0.595 nan 8.250 nan 0.000 0.484 155 W N 1.276 122.580 121.300 0.006 0.000 3.013 155 W HA 0.379 5.037 4.660 -0.004 0.000 0.280 155 W C 1.393 177.916 176.519 0.007 0.000 1.249 155 W CA 0.436 57.785 57.345 0.007 0.000 1.577 155 W CB 0.305 29.770 29.460 0.009 0.000 1.057 155 W HN -0.067 nan 8.180 nan 0.000 0.613 156 L N 0.470 121.751 121.223 0.095 0.000 2.585 156 L HA 0.094 4.432 4.340 -0.004 0.000 0.226 156 L C 1.690 178.532 176.870 -0.047 0.000 1.113 156 L CA 0.440 55.280 54.840 -0.001 0.000 0.876 156 L CB -0.004 42.095 42.059 0.067 0.000 1.072 156 L HN -0.192 nan 8.230 nan 0.000 0.468 157 Q N 0.372 120.153 119.800 -0.031 0.000 2.322 157 Q HA -0.053 4.284 4.340 -0.004 0.000 0.203 157 Q C 0.590 176.546 176.000 -0.074 0.000 0.923 157 Q CA 0.446 56.227 55.803 -0.035 0.000 0.949 157 Q CB 0.643 29.378 28.738 -0.005 0.000 1.039 157 Q HN 0.756 nan 8.270 nan 0.000 0.496 158 E N -2.705 117.410 120.200 -0.141 0.000 2.756 158 E HA 0.006 4.354 4.350 -0.004 0.000 0.218 158 E C 0.319 176.758 176.600 -0.269 0.000 1.042 158 E CA -0.070 56.222 56.400 -0.180 0.000 1.713 158 E CB -0.362 29.230 29.700 -0.180 0.000 2.443 158 E HN -0.070 nan 8.360 nan 0.000 1.080 159 T N 1.390 115.681 114.554 -0.439 0.000 2.658 159 T HA -0.133 4.214 4.350 -0.004 0.000 0.252 159 T C 0.213 174.734 174.700 -0.299 0.000 1.021 159 T CA 1.540 63.309 62.100 -0.552 0.000 1.169 159 T CB 0.149 68.617 68.868 -0.668 0.000 1.015 159 T HN 0.370 nan 8.240 nan 0.000 0.489 160 D N 3.395 123.643 120.400 -0.254 0.000 2.489 160 D HA -0.015 4.623 4.640 -0.004 0.000 0.231 160 D C 0.957 177.191 176.300 -0.110 0.000 1.114 160 D CA -0.110 53.805 54.000 -0.143 0.000 0.842 160 D CB 0.371 41.106 40.800 -0.109 0.000 1.133 160 D HN 0.489 nan 8.370 nan 0.000 0.506 161 V N 2.867 122.697 119.914 -0.139 0.000 2.529 161 V HA -0.079 4.039 4.120 -0.004 0.000 0.249 161 V C -0.369 175.715 176.094 -0.017 0.000 1.021 161 V CA 0.121 62.387 62.300 -0.057 0.000 1.203 161 V CB -1.091 30.720 31.823 -0.021 0.000 1.136 161 V HN 0.027 nan 8.190 nan 0.000 0.474 162 D N 4.689 125.083 120.400 -0.009 0.000 2.567 162 D HA 0.018 4.656 4.640 -0.004 0.000 0.228 162 D C 0.106 176.426 176.300 0.033 0.000 1.185 162 D CA 1.136 55.141 54.000 0.007 0.000 0.874 162 D CB 0.315 41.120 40.800 0.008 0.000 1.219 162 D HN 0.598 nan 8.370 nan 0.000 0.494 163 L N 1.773 123.018 121.223 0.038 0.000 2.475 163 L HA 0.233 4.570 4.340 -0.004 0.000 0.253 163 L C -0.174 176.728 176.870 0.054 0.000 1.483 163 L CA -0.685 54.188 54.840 0.056 0.000 0.869 163 L CB 0.979 43.079 42.059 0.069 0.000 1.086 163 L HN 0.203 nan 8.230 nan 0.000 0.514 164 T N 0.878 115.461 114.554 0.047 0.000 2.918 164 T HA 0.511 4.859 4.350 -0.004 0.000 0.302 164 T C 0.855 175.590 174.700 0.059 0.000 1.045 164 T CA 0.840 62.969 62.100 0.047 0.000 1.114 164 T CB 1.344 70.234 68.868 0.037 0.000 0.965 164 T HN 0.802 nan 8.240 nan 0.000 0.540 212 L N 3.490 124.749 121.223 0.059 0.000 2.362 212 L HA 0.380 4.717 4.340 -0.004 0.000 0.204 212 L C 2.100 179.025 176.870 0.092 0.000 1.060 212 L CA 1.672 56.555 54.840 0.073 0.000 0.827 212 L CB -0.583 41.525 42.059 0.081 0.000 1.027 212 L HN 0.775 nan 8.230 nan 0.000 0.474 213 E N 0.176 120.423 120.200 0.078 0.000 2.114 213 E HA -0.260 4.087 4.350 -0.004 0.000 0.199 213 E C 1.859 178.535 176.600 0.126 0.000 1.008 213 E CA 1.945 58.390 56.400 0.076 0.000 0.810 213 E CB -0.091 29.648 29.700 0.066 0.000 0.739 213 E HN 0.487 nan 8.360 nan 0.000 0.456 214 E N 0.458 120.721 120.200 0.104 0.000 2.107 214 E HA -0.121 4.227 4.350 -0.004 0.000 0.191 214 E C 1.728 178.400 176.600 0.120 0.000 0.982 214 E CA 1.082 57.545 56.400 0.105 0.000 0.809 214 E CB -0.281 29.463 29.700 0.073 0.000 0.756 214 E HN 0.458 nan 8.360 nan 0.000 0.459 215 D N -0.135 120.332 120.400 0.112 0.000 2.183 215 D HA -0.094 4.544 4.640 -0.004 0.000 0.203 215 D C 1.781 178.167 176.300 0.144 0.000 0.969 215 D CA 0.360 54.419 54.000 0.098 0.000 0.842 215 D CB -0.207 40.624 40.800 0.053 0.000 0.957 215 D HN 0.131 nan 8.370 nan 0.000 0.484 216 F N 1.359 121.309 119.950 0.001 0.000 2.146 216 F HA -0.051 4.474 4.527 -0.004 0.000 0.298 216 F C 2.100 177.923 175.800 0.038 0.000 1.096 216 F CA 1.019 59.005 58.000 -0.024 0.000 1.275 216 F CB 0.058 38.930 39.000 -0.213 0.000 1.008 216 F HN -0.179 nan 8.300 nan 0.000 0.480 217 I N -0.685 120.086 120.570 0.335 0.000 3.564 217 I HA -0.118 4.050 4.170 -0.004 0.000 0.294 217 I C 1.476 177.685 176.117 0.153 0.000 1.289 217 I CA 0.624 62.071 61.300 0.246 0.000 1.325 217 I CB -0.435 37.691 38.000 0.210 0.000 1.039 217 I HN 0.109 nan 8.210 nan 0.000 0.474 218 T N -0.769 113.872 114.554 0.145 0.000 3.051 218 T HA -0.088 4.260 4.350 -0.004 0.000 0.255 218 T C 1.236 176.035 174.700 0.165 0.000 1.085 218 T CA 0.503 62.679 62.100 0.127 0.000 1.109 218 T CB 0.007 68.939 68.868 0.106 0.000 0.921 218 T HN 0.536 nan 8.240 nan 0.000 0.488 219 W N 1.942 123.203 121.300 -0.065 0.000 2.735 219 W HA 0.306 4.964 4.660 -0.004 0.000 0.264 219 W C 1.797 178.269 176.519 -0.078 0.000 1.233 219 W CA -0.315 56.967 57.345 -0.104 0.000 1.408 219 W CB 0.047 29.378 29.460 -0.215 0.000 1.038 219 W HN -0.106 nan 8.180 nan 0.000 0.603 220 R N 1.068 121.414 120.500 -0.257 0.000 2.328 220 R HA -0.028 4.310 4.340 -0.004 0.000 0.206 220 R C 1.371 177.703 176.300 0.052 0.000 0.990 220 R CA 0.947 56.887 56.100 -0.267 0.000 1.085 220 R CB -0.208 30.016 30.300 -0.126 0.000 0.998 220 R HN 0.303 nan 8.270 nan 0.000 0.484 221 E N -0.463 119.758 120.200 0.035 0.000 2.290 221 E HA -0.029 4.319 4.350 -0.004 0.000 0.197 221 E C 0.838 177.480 176.600 0.070 0.000 0.948 221 E CA 0.432 56.888 56.400 0.093 0.000 0.895 221 E CB 0.513 30.266 29.700 0.089 0.000 0.865 221 E HN 0.351 nan 8.360 nan 0.000 0.486 222 Q N -1.081 118.728 119.800 0.016 0.000 2.164 222 Q HA 0.098 4.436 4.340 -0.004 0.000 0.226 222 Q C 0.957 176.899 176.000 -0.096 0.000 0.813 222 Q CA -0.318 55.483 55.803 -0.003 0.000 0.978 222 Q CB 0.422 29.187 28.738 0.045 0.000 1.149 222 Q HN 0.163 nan 8.270 nan 0.000 0.489 223 F N -0.242 119.419 119.950 -0.482 0.000 2.134 223 F HA -0.157 4.368 4.527 -0.004 0.000 0.299 223 F C 0.934 176.378 175.800 -0.593 0.000 1.097 223 F CA 1.625 59.140 58.000 -0.808 0.000 1.264 223 F CB 0.024 38.077 39.000 -1.579 0.000 1.001 223 F HN 0.081 nan 8.300 nan 0.000 0.479 224 W N 0.498 121.532 121.300 -0.443 0.000 2.481 224 W HA 0.093 4.751 4.660 -0.003 0.000 0.293 224 W C -0.613 175.601 176.519 -0.508 0.000 1.201 224 W CA 0.601 57.604 57.345 -0.569 0.000 1.328 224 W CB -2.008 27.147 29.460 -0.508 0.000 1.112 224 W HN -0.033 nan 8.180 nan 0.000 0.546 225 P HA -0.061 nan 4.420 nan 0.000 0.234 225 P C 0.984 178.215 177.300 -0.114 0.000 1.167 225 P CA 1.903 64.921 63.100 -0.136 0.000 0.763 225 P CB -0.043 31.618 31.700 -0.065 0.000 0.835 226 A N -1.340 121.385 122.820 -0.157 0.000 1.944 226 A HA 0.029 4.347 4.320 -0.004 0.000 0.207 226 A C 2.077 179.575 177.584 -0.144 0.000 1.265 226 A CA 0.539 52.495 52.037 -0.136 0.000 0.712 226 A CB -1.004 17.924 19.000 -0.119 0.000 0.915 226 A HN -0.077 nan 8.150 nan 0.000 0.470 227 V N -0.309 119.444 119.914 -0.270 0.000 2.332 227 V HA -0.315 3.803 4.120 -0.004 0.000 0.248 227 V C 2.694 178.870 176.094 0.136 0.000 1.055 227 V CA 2.067 64.273 62.300 -0.157 0.000 1.038 227 V CB -0.949 30.568 31.823 -0.511 0.000 0.651 227 V HN 0.792 nan 8.190 nan 0.000 0.450 228 C N 0.413 119.726 119.300 0.021 0.000 2.435 228 C HA -0.081 4.377 4.460 -0.004 0.000 0.279 228 C C 2.533 177.581 174.990 0.096 0.000 1.321 228 C CA 1.098 60.167 59.018 0.085 0.000 1.752 228 C CB -0.873 26.817 27.740 -0.082 0.000 1.959 228 C HN 0.604 nan 8.230 nan 0.000 0.500 229 E N -0.964 119.255 120.200 0.031 0.000 2.505 229 E HA 0.007 4.355 4.350 -0.004 0.000 0.197 229 E C 0.959 177.608 176.600 0.080 0.000 1.111 229 E CA 0.436 56.851 56.400 0.025 0.000 0.887 229 E CB -0.734 28.954 29.700 -0.021 0.000 0.913 229 E HN 0.802 nan 8.360 nan 0.000 0.517 230 F N -1.578 118.250 119.950 -0.204 0.000 2.838 230 F HA 0.206 4.731 4.527 -0.004 0.000 0.329 230 F C 0.012 175.297 175.800 -0.858 0.000 1.116 230 F CA -0.210 57.493 58.000 -0.496 0.000 1.155 230 F CB 0.633 39.266 39.000 -0.611 0.000 1.106 230 F HN 0.026 nan 8.300 nan 0.000 0.538 231 F N -1.181 118.779 119.950 0.017 0.000 2.897 231 F HA 0.294 4.818 4.527 -0.004 0.000 0.377 231 F C 1.795 177.580 175.800 -0.024 0.000 0.917 231 F CA 0.450 58.417 58.000 -0.055 0.000 1.079 231 F CB -0.010 38.968 39.000 -0.036 0.000 1.068 231 F HN -0.120 nan 8.300 nan 0.000 0.581 232 G N 1.343 110.228 108.800 0.142 0.000 2.219 232 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.271 232 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.271 232 G C 0.781 175.733 174.900 0.087 0.000 0.991 232 G CA 0.655 45.806 45.100 0.086 0.000 0.685 232 G HN 0.847 nan 8.290 nan 0.000 0.531 233 V N -0.923 119.060 119.914 0.116 0.000 2.031 233 V HA 0.583 4.701 4.120 -0.004 0.000 0.269 233 V C 1.165 177.309 176.094 0.083 0.000 1.799 233 V CA 2.175 64.526 62.300 0.085 0.000 1.717 233 V CB -1.267 30.602 31.823 0.076 0.000 1.518 233 V HN 1.117 nan 8.190 nan 0.000 0.499 234 E N 2.232 122.479 120.200 0.078 0.000 2.462 234 E HA 0.710 5.057 4.350 -0.004 0.000 0.255 234 E C 0.732 177.372 176.600 0.067 0.000 1.311 234 E CA 0.257 56.710 56.400 0.088 0.000 1.629 234 E CB 0.024 29.775 29.700 0.086 0.000 1.510 234 E HN 1.710 nan 8.360 nan 0.000 0.438 241 S N 0.941 116.698 115.700 0.096 0.000 2.272 241 S HA 0.696 5.164 4.470 -0.004 0.000 0.207 241 S C 0.493 175.125 174.600 0.053 0.000 1.336 241 S CA 0.334 58.598 58.200 0.107 0.000 1.259 241 S CB -1.016 62.237 63.200 0.089 0.000 1.130 241 S HN 1.646 nan 8.310 nan 0.000 0.444 242 I N 2.609 123.199 120.570 0.032 0.000 2.270 242 I HA 0.453 4.621 4.170 -0.004 0.000 0.294 242 I C 0.833 176.951 176.117 0.001 0.000 1.164 242 I CA -0.642 60.644 61.300 -0.024 0.000 1.680 242 I CB -1.554 36.392 38.000 -0.090 0.000 1.494 242 I HN 0.615 nan 8.210 nan 0.000 0.767 243 R N 1.891 122.406 120.500 0.024 0.000 2.861 243 R HA 0.290 4.628 4.340 -0.004 0.000 0.268 243 R C 0.905 177.238 176.300 0.055 0.000 1.027 243 R CA 0.362 56.487 56.100 0.043 0.000 1.163 243 R CB 0.476 30.768 30.300 -0.013 0.000 1.060 243 R HN 0.822 nan 8.270 nan 0.000 0.483 244 Q N 0.141 119.934 119.800 -0.012 0.000 2.280 244 Q HA 0.140 4.477 4.340 -0.004 0.000 0.228 244 Q C -1.120 174.537 176.000 -0.572 0.000 0.857 244 Q CA 0.644 56.298 55.803 -0.247 0.000 0.939 244 Q CB 0.694 29.232 28.738 -0.332 0.000 1.114 244 Q HN 0.542 nan 8.270 nan 0.000 0.514 245 Y N 0.143 120.432 120.300 -0.017 0.000 2.553 245 Y HA 0.415 4.962 4.550 -0.004 0.000 0.347 245 Y C -0.760 175.118 175.900 -0.037 0.000 1.019 245 Y CA -1.340 56.732 58.100 -0.046 0.000 1.032 245 Y CB 1.648 40.093 38.460 -0.024 0.000 1.284 245 Y HN 0.051 nan 8.280 nan 0.000 0.466 246 E N 1.827 122.104 120.200 0.128 0.000 2.238 246 E HA 0.569 4.916 4.350 -0.004 0.000 0.267 246 E C -1.775 174.861 176.600 0.061 0.000 0.887 246 E CA -1.083 55.355 56.400 0.064 0.000 0.769 246 E CB 2.464 32.178 29.700 0.024 0.000 1.187 246 E HN 0.498 nan 8.360 nan 0.000 0.416 247 L N 2.720 123.974 121.223 0.053 0.000 2.466 247 L HA 0.442 4.780 4.340 -0.004 0.000 0.257 247 L C -0.979 175.911 176.870 0.034 0.000 1.189 247 L CA -0.254 54.609 54.840 0.039 0.000 0.813 247 L CB 1.471 43.569 42.059 0.066 0.000 1.118 247 L HN 0.569 nan 8.230 nan 0.000 0.471 248 V N 4.096 124.017 119.914 0.013 0.000 2.707 248 V HA 0.199 4.317 4.120 -0.004 0.000 0.271 248 V C -0.615 175.492 176.094 0.022 0.000 1.013 248 V CA -0.747 61.588 62.300 0.059 0.000 0.908 248 V CB 1.507 33.408 31.823 0.130 0.000 1.051 248 V HN 0.559 nan 8.190 nan 0.000 0.476 249 V N 3.780 123.728 119.914 0.057 0.000 2.614 249 V HA 0.234 4.352 4.120 -0.004 0.000 0.291 249 V C 0.399 176.604 176.094 0.185 0.000 1.049 249 V CA -0.117 62.206 62.300 0.038 0.000 1.038 249 V CB 0.577 32.437 31.823 0.061 0.000 0.980 249 V HN 0.828 nan 8.190 nan 0.000 0.481 250 H N 3.650 122.714 119.070 -0.010 0.000 2.741 250 H HA 0.225 4.778 4.556 -0.004 0.000 0.261 250 H C -0.236 175.093 175.328 0.001 0.000 1.365 250 H CA -0.765 55.279 56.048 -0.007 0.000 1.266 250 H CB 0.517 30.268 29.762 -0.017 0.000 1.485 250 H HN 0.604 nan 8.280 nan 0.000 0.529 251 E N 3.391 123.663 120.200 0.119 0.000 2.059 251 E HA -0.032 4.316 4.350 -0.004 0.000 0.262 251 E C -0.121 176.510 176.600 0.052 0.000 1.230 251 E CA 0.449 56.890 56.400 0.070 0.000 0.951 251 E CB -0.023 29.707 29.700 0.051 0.000 1.038 251 E HN 0.737 nan 8.360 nan 0.000 0.425 252 D N 2.583 123.014 120.400 0.052 0.000 10.657 252 D HA -0.211 4.427 4.640 -0.004 0.000 0.325 252 D C -1.076 175.246 176.300 0.036 0.000 3.084 252 D CA 0.689 54.710 54.000 0.036 0.000 2.723 252 D CB -0.094 40.719 40.800 0.022 0.000 1.185 252 D HN 0.498 nan 8.370 nan 0.000 0.923 253 M N 2.179 121.798 119.600 0.031 0.000 2.724 253 M HA 0.205 4.682 4.480 -0.004 0.000 0.280 253 M C -1.722 174.590 176.300 0.020 0.000 1.090 253 M CA -0.861 54.453 55.300 0.024 0.000 0.838 253 M CB 1.557 34.191 32.600 0.057 0.000 1.729 253 M HN 0.436 nan 8.290 nan 0.000 0.530 254 D N 2.082 122.488 120.400 0.010 0.000 2.533 254 D HA 0.090 4.728 4.640 -0.004 0.000 0.236 254 D C 0.674 176.980 176.300 0.011 0.000 1.137 254 D CA 0.329 54.333 54.000 0.006 0.000 0.867 254 D CB 1.220 42.020 40.800 -0.001 0.000 1.170 254 D HN 0.467 nan 8.370 nan 0.000 0.474 255 V N 3.782 123.700 119.914 0.006 0.000 3.510 255 V HA -0.049 4.069 4.120 -0.004 0.000 0.270 255 V C 1.910 177.999 176.094 -0.010 0.000 1.201 255 V CA 1.131 63.433 62.300 0.003 0.000 1.166 255 V CB -0.373 31.451 31.823 0.001 0.000 0.825 255 V HN 0.629 nan 8.190 nan 0.000 0.484 256 A N 0.993 123.805 122.820 -0.013 0.000 2.147 256 A HA 0.062 4.380 4.320 -0.004 0.000 0.211 256 A C 1.811 179.369 177.584 -0.043 0.000 1.160 256 A CA 0.305 52.325 52.037 -0.028 0.000 0.781 256 A CB 0.027 19.013 19.000 -0.023 0.000 0.842 256 A HN 0.555 nan 8.150 nan 0.000 0.475 257 K N 0.441 120.829 120.400 -0.021 0.000 2.681 257 K HA 0.339 4.657 4.320 -0.004 0.000 0.211 257 K C -0.940 175.674 176.600 0.023 0.000 1.075 257 K CA -0.107 56.171 56.287 -0.014 0.000 1.141 257 K CB 0.104 32.614 32.500 0.018 0.000 0.896 257 K HN 0.081 nan 8.250 nan 0.000 0.470 258 V N 2.314 122.223 119.914 -0.007 0.000 2.364 258 V HA 0.181 4.298 4.120 -0.004 0.000 0.272 258 V C -0.497 175.600 176.094 0.006 0.000 1.036 258 V CA -0.822 61.499 62.300 0.036 0.000 0.880 258 V CB -0.156 31.677 31.823 0.017 0.000 0.991 258 V HN 0.184 nan 8.190 nan 0.000 0.460 259 Y N 3.634 123.927 120.300 -0.012 0.000 2.496 259 Y HA 0.194 4.742 4.550 -0.004 0.000 0.334 259 Y C 1.780 177.686 175.900 0.011 0.000 1.080 259 Y CA 0.409 58.518 58.100 0.015 0.000 1.355 259 Y CB 1.270 39.767 38.460 0.061 0.000 1.193 259 Y HN 0.819 nan 8.280 nan 0.000 0.523 260 T N -1.771 112.782 114.554 -0.002 0.000 2.990 260 T HA 0.342 4.690 4.350 -0.004 0.000 0.249 260 T C 1.341 175.861 174.700 -0.300 0.000 1.039 260 T CA 0.536 62.576 62.100 -0.101 0.000 1.036 260 T CB 0.417 69.193 68.868 -0.152 0.000 0.994 260 T HN 0.798 nan 8.240 nan 0.000 0.489 261 G N 0.570 109.151 108.800 -0.364 0.000 4.248 261 G HA2 0.061 4.019 3.960 -0.004 0.000 0.218 261 G HA3 0.061 4.019 3.960 -0.004 0.000 0.218 261 G C -0.421 174.172 174.900 -0.511 0.000 0.790 261 G CA -0.661 43.936 45.100 -0.839 0.000 0.844 261 G HN 0.408 nan 8.290 nan 0.000 0.588 262 E N 0.712 120.716 120.200 -0.326 0.000 2.641 262 E HA 0.196 4.544 4.350 -0.004 0.000 0.272 262 E C 1.298 178.067 176.600 0.281 0.000 0.990 262 E CA 0.490 56.858 56.400 -0.053 0.000 0.971 262 E CB 0.497 30.216 29.700 0.032 0.000 0.967 262 E HN 0.093 nan 8.360 nan 0.000 0.464 263 M N 1.122 120.959 119.600 0.395 0.000 2.567 263 M HA 0.178 4.656 4.480 -0.004 0.000 0.261 263 M C 1.189 177.504 176.300 0.026 0.000 1.180 263 M CA 0.987 56.344 55.300 0.095 0.000 1.143 263 M CB 0.054 32.504 32.600 -0.250 0.000 1.319 263 M HN 0.614 nan 8.290 nan 0.000 0.490 264 G N -0.713 108.135 108.800 0.080 0.000 2.542 264 G HA2 0.211 4.169 3.960 -0.004 0.000 0.208 264 G HA3 0.211 4.169 3.960 -0.004 0.000 0.208 264 G C 0.183 175.143 174.900 0.100 0.000 1.976 264 G CA -0.398 44.729 45.100 0.046 0.000 0.722 264 G HN 0.220 nan 8.290 nan 0.000 0.798 265 R N 0.076 120.610 120.500 0.058 0.000 2.641 265 R HA 0.361 4.699 4.340 -0.004 0.000 0.269 265 R C -0.472 175.829 176.300 0.000 0.000 1.074 265 R CA -0.623 55.502 56.100 0.042 0.000 1.133 265 R CB 0.583 30.886 30.300 0.005 0.000 1.029 265 R HN 0.248 nan 8.270 nan 0.000 0.488 266 L N 4.837 126.014 121.223 -0.077 0.000 2.418 266 L HA 0.087 4.425 4.340 -0.004 0.000 0.274 266 L C -0.232 176.534 176.870 -0.173 0.000 1.135 266 L CA 0.695 55.354 54.840 -0.302 0.000 0.870 266 L CB 0.208 42.074 42.059 -0.321 0.000 1.154 266 L HN 0.754 nan 8.230 nan 0.000 0.462 267 K N 2.135 122.434 120.400 -0.167 0.000 3.291 267 K HA -0.169 4.149 4.320 -0.004 0.000 0.290 267 K C 1.102 177.713 176.600 0.018 0.000 1.235 267 K CA 1.010 57.258 56.287 -0.064 0.000 0.848 267 K CB -2.052 30.408 32.500 -0.067 0.000 1.295 267 K HN 0.926 nan 8.250 nan 0.000 0.497 268 S N -1.637 114.102 115.700 0.065 0.000 2.496 268 S HA -0.011 4.457 4.470 -0.004 0.000 0.224 268 S C 1.664 176.328 174.600 0.105 0.000 0.996 268 S CA 0.458 58.701 58.200 0.071 0.000 0.927 268 S CB -0.107 63.118 63.200 0.041 0.000 0.774 268 S HN 0.359 nan 8.310 nan 0.000 0.524 269 Y N 1.800 122.106 120.300 0.008 0.000 2.314 269 Y HA 0.249 4.796 4.550 -0.004 0.000 0.294 269 Y C 2.600 178.520 175.900 0.032 0.000 1.119 269 Y CA 1.150 59.266 58.100 0.026 0.000 1.179 269 Y CB -0.168 38.273 38.460 -0.030 0.000 1.025 269 Y HN 0.396 nan 8.280 nan 0.000 0.541 270 E N -0.202 120.096 120.200 0.163 0.000 2.435 270 E HA -0.046 4.302 4.350 -0.004 0.000 0.195 270 E C -0.413 176.237 176.600 0.083 0.000 1.029 270 E CA 0.282 56.739 56.400 0.096 0.000 0.865 270 E CB 0.188 29.917 29.700 0.049 0.000 0.833 270 E HN 0.216 nan 8.360 nan 0.000 0.510 271 N N 1.938 120.690 118.700 0.087 0.000 2.664 271 N HA 0.081 4.819 4.740 -0.004 0.000 0.257 271 N C -1.409 174.164 175.510 0.105 0.000 1.108 271 N CA -0.263 52.833 53.050 0.077 0.000 0.822 271 N CB 1.565 40.078 38.487 0.043 0.000 1.199 271 N HN 0.053 nan 8.380 nan 0.000 0.529 272 Q N 1.152 121.047 119.800 0.158 0.000 2.409 272 Q HA 0.027 4.365 4.340 -0.004 0.000 0.240 272 Q C 0.030 176.144 176.000 0.190 0.000 1.226 272 Q CA 0.460 56.425 55.803 0.270 0.000 0.895 272 Q CB 0.564 29.515 28.738 0.355 0.000 1.491 272 Q HN 0.335 nan 8.270 nan 0.000 0.509 273 K N 4.783 125.217 120.400 0.057 0.000 2.449 273 K HA 0.336 4.654 4.320 -0.004 0.000 0.257 273 K C -2.338 174.008 176.600 -0.424 0.000 0.989 273 K CA -1.785 54.441 56.287 -0.102 0.000 0.916 273 K CB 1.294 33.745 32.500 -0.082 0.000 1.136 273 K HN 0.184 nan 8.250 nan 0.000 0.439 274 P HA 0.117 nan 4.420 nan 0.000 0.271 274 P C -2.511 174.455 177.300 -0.556 0.000 1.244 274 P CA -0.815 61.670 63.100 -1.026 0.000 0.793 274 P CB -0.064 31.345 31.700 -0.486 0.000 0.984 275 P HA 0.376 nan 4.420 nan 0.000 0.280 275 P C -1.150 175.750 177.300 -0.667 0.000 1.272 275 P CA -0.377 62.408 63.100 -0.525 0.000 0.819 275 P CB 0.565 32.163 31.700 -0.170 0.000 1.122 276 F N 0.446 120.392 119.950 -0.008 0.000 2.375 276 F HA 0.307 4.832 4.527 -0.003 0.000 0.361 276 F C 0.628 176.477 175.800 0.081 0.000 1.117 276 F CA -0.576 57.448 58.000 0.040 0.000 1.037 276 F CB 0.628 39.683 39.000 0.090 0.000 1.192 276 F HN 0.187 nan 8.300 nan 0.000 0.452 277 D N 1.161 121.643 120.400 0.136 0.000 2.616 277 D HA 0.591 5.229 4.640 -0.004 0.000 0.260 277 D C 1.061 177.211 176.300 -0.251 0.000 1.158 277 D CA -0.749 53.271 54.000 0.035 0.000 1.085 277 D CB 0.346 41.134 40.800 -0.019 0.000 1.222 277 D HN 0.351 nan 8.370 nan 0.000 0.626 278 A N -0.628 121.768 122.820 -0.707 0.000 1.972 278 A HA -0.160 4.158 4.320 -0.004 0.000 0.219 278 A C 1.658 179.012 177.584 -0.384 0.000 1.169 278 A CA 1.219 52.468 52.037 -1.315 0.000 0.635 278 A CB -0.736 17.607 19.000 -1.095 0.000 0.810 278 A HN 0.483 nan 8.150 nan 0.000 0.446 279 K N -0.353 119.918 120.400 -0.215 0.000 2.525 279 K HA 0.023 4.341 4.320 -0.004 0.000 0.192 279 K C 0.104 176.656 176.600 -0.080 0.000 1.029 279 K CA 0.412 56.635 56.287 -0.107 0.000 1.029 279 K CB -0.184 32.274 32.500 -0.070 0.000 0.814 279 K HN 0.582 nan 8.250 nan 0.000 0.503 280 N N 0.626 119.285 118.700 -0.067 0.000 2.875 280 N HA 0.091 4.829 4.740 -0.004 0.000 0.253 280 N C -3.021 172.552 175.510 0.105 0.000 1.296 280 N CA -1.111 51.931 53.050 -0.014 0.000 0.816 280 N CB 1.425 39.899 38.487 -0.022 0.000 1.504 280 N HN -0.211 nan 8.380 nan 0.000 0.582 281 P HA 0.153 nan 4.420 nan 0.000 0.282 281 P C -1.133 176.330 177.300 0.272 0.000 1.286 281 P CA -0.159 63.071 63.100 0.217 0.000 0.777 281 P CB 0.884 32.665 31.700 0.135 0.000 1.184 282 F N -0.034 119.915 119.950 -0.001 0.000 2.671 282 F HA 0.323 4.848 4.527 -0.003 0.000 0.332 282 F C -1.039 174.663 175.800 -0.164 0.000 1.189 282 F CA -1.419 56.429 58.000 -0.253 0.000 0.988 282 F CB 0.791 39.341 39.000 -0.750 0.000 1.258 282 F HN -0.122 nan 8.300 nan 0.000 0.471 283 L N 6.233 127.146 121.223 -0.517 0.000 2.600 283 L HA 0.334 4.672 4.340 -0.004 0.000 0.278 283 L C 0.420 176.731 176.870 -0.931 0.000 1.139 283 L CA 0.247 54.793 54.840 -0.489 0.000 0.933 283 L CB -0.041 41.928 42.059 -0.151 0.000 1.266 283 L HN 0.619 nan 8.230 nan 0.000 0.471 284 A N 3.368 125.682 122.820 -0.842 0.000 2.292 284 A HA 0.807 5.125 4.320 -0.004 0.000 0.319 284 A C 0.322 177.716 177.584 -0.318 0.000 1.206 284 A CA -0.488 51.130 52.037 -0.698 0.000 0.835 284 A CB 0.707 19.395 19.000 -0.519 0.000 1.164 284 A HN 0.720 nan 8.150 nan 0.000 0.505 285 A N 2.534 125.225 122.820 -0.216 0.000 2.451 285 A HA 0.477 4.794 4.320 -0.004 0.000 0.266 285 A C 0.307 177.821 177.584 -0.117 0.000 1.119 285 A CA -0.238 51.720 52.037 -0.133 0.000 0.786 285 A CB -0.351 18.600 19.000 -0.082 0.000 1.061 285 A HN 1.116 nan 8.150 nan 0.000 0.503 286 V N 3.770 123.605 119.914 -0.131 0.000 2.493 286 V HA 0.103 4.220 4.120 -0.004 0.000 0.292 286 V C 1.601 177.636 176.094 -0.099 0.000 1.016 286 V CA 1.349 63.568 62.300 -0.135 0.000 1.097 286 V CB 0.300 32.021 31.823 -0.170 0.000 0.947 286 V HN 1.082 nan 8.190 nan 0.000 0.479 287 T N 0.913 115.418 114.554 -0.083 0.000 3.084 287 T HA 0.652 4.999 4.350 -0.004 0.000 0.270 287 T C 0.143 174.798 174.700 -0.074 0.000 1.008 287 T CA 0.361 62.424 62.100 -0.061 0.000 0.900 287 T CB 0.362 69.213 68.868 -0.029 0.000 1.084 287 T HN 1.212 nan 8.240 nan 0.000 0.538 288 A N 1.153 123.914 122.820 -0.097 0.000 2.560 288 A HA 0.645 4.963 4.320 -0.004 0.000 0.300 288 A C -1.344 176.176 177.584 -0.107 0.000 1.062 288 A CA -0.783 51.185 52.037 -0.114 0.000 0.767 288 A CB 0.787 19.692 19.000 -0.158 0.000 1.288 288 A HN 0.124 nan 8.150 nan 0.000 0.396 289 N N 1.804 120.443 118.700 -0.101 0.000 2.716 289 N HA 0.168 4.905 4.740 -0.004 0.000 0.245 289 N C -0.702 174.763 175.510 -0.075 0.000 1.495 289 N CA -0.222 52.778 53.050 -0.083 0.000 0.759 289 N CB 0.769 39.206 38.487 -0.084 0.000 1.261 289 N HN 0.902 nan 8.380 nan 0.000 0.515 290 R N 0.340 120.774 120.500 -0.109 0.000 2.474 290 R HA 0.394 4.732 4.340 -0.004 0.000 0.295 290 R C -0.176 176.051 176.300 -0.122 0.000 0.980 290 R CA -0.787 55.245 56.100 -0.114 0.000 0.934 290 R CB 1.758 31.959 30.300 -0.165 0.000 1.101 290 R HN -0.021 nan 8.270 nan 0.000 0.469 291 K N 3.757 124.101 120.400 -0.092 0.000 2.382 291 K HA 0.012 4.330 4.320 -0.004 0.000 0.286 291 K C 0.549 177.056 176.600 -0.154 0.000 1.062 291 K CA -0.042 56.160 56.287 -0.141 0.000 1.000 291 K CB 0.485 32.984 32.500 -0.002 0.000 0.954 291 K HN 0.728 nan 8.250 nan 0.000 0.470 292 L N 3.127 124.229 121.223 -0.201 0.000 2.179 292 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 292 L C 1.129 177.928 176.870 -0.119 0.000 1.096 292 L CA 0.383 55.093 54.840 -0.216 0.000 0.779 292 L CB -0.313 41.563 42.059 -0.305 0.000 0.922 292 L HN 0.700 nan 8.230 nan 0.000 0.443 293 N N -0.287 118.370 118.700 -0.071 0.000 2.518 293 N HA 0.009 4.747 4.740 -0.004 0.000 0.283 293 N C 0.244 175.768 175.510 0.024 0.000 1.119 293 N CA -0.223 52.835 53.050 0.014 0.000 0.983 293 N CB 1.806 40.315 38.487 0.037 0.000 1.139 293 N HN 0.029 nan 8.380 nan 0.000 0.465 294 Q N 1.804 121.637 119.800 0.055 0.000 1.965 294 Q HA 0.088 4.426 4.340 -0.004 0.000 0.200 294 Q C 1.345 177.372 176.000 0.044 0.000 0.981 294 Q CA 1.755 57.584 55.803 0.043 0.000 0.834 294 Q CB -0.763 28.006 28.738 0.052 0.000 0.900 294 Q HN 0.861 nan 8.270 nan 0.000 0.426 295 G N -0.434 108.401 108.800 0.058 0.000 2.527 295 G HA2 0.137 4.095 3.960 -0.004 0.000 0.279 295 G HA3 0.137 4.095 3.960 -0.004 0.000 0.279 295 G C 0.143 175.076 174.900 0.056 0.000 1.374 295 G CA 0.518 45.649 45.100 0.052 0.000 1.053 295 G HN 0.401 nan 8.290 nan 0.000 0.539 296 T N -3.220 111.366 114.554 0.052 0.000 3.296 296 T HA 0.352 4.700 4.350 -0.004 0.000 0.285 296 T C 0.939 175.673 174.700 0.057 0.000 1.014 296 T CA -0.043 62.090 62.100 0.055 0.000 0.920 296 T CB 0.542 69.432 68.868 0.036 0.000 1.143 296 T HN 0.531 nan 8.240 nan 0.000 0.522 297 E N 1.900 122.137 120.200 0.063 0.000 1.993 297 E HA 0.031 4.378 4.350 -0.004 0.000 0.198 297 E C 0.462 177.105 176.600 0.073 0.000 0.999 297 E CA 0.878 57.316 56.400 0.063 0.000 0.850 297 E CB 0.169 29.909 29.700 0.067 0.000 0.796 297 E HN 0.415 nan 8.360 nan 0.000 0.482 298 R N -0.464 120.089 120.500 0.088 0.000 2.875 298 R HA 0.395 4.732 4.340 -0.004 0.000 0.251 298 R C -0.530 175.857 176.300 0.145 0.000 1.123 298 R CA -0.629 55.535 56.100 0.106 0.000 1.064 298 R CB 0.606 30.964 30.300 0.097 0.000 1.205 298 R HN 0.154 nan 8.270 nan 0.000 0.503 299 H N 0.433 119.519 119.070 0.027 0.000 2.638 299 H HA 0.376 4.928 4.556 -0.008 0.000 0.303 299 H C -1.372 173.965 175.328 0.016 0.000 1.034 299 H CA -0.626 55.430 56.048 0.013 0.000 1.225 299 H CB 0.404 30.163 29.762 -0.005 0.000 1.394 299 H HN 0.174 nan 8.280 nan 0.000 0.477 300 L N 6.510 127.580 121.223 -0.255 0.000 2.255 300 L HA 0.289 4.627 4.340 -0.004 0.000 0.289 300 L C 0.176 176.817 176.870 -0.382 0.000 1.046 300 L CA -0.155 54.561 54.840 -0.206 0.000 0.816 300 L CB 0.535 42.555 42.059 -0.066 0.000 1.197 300 L HN 0.688 nan 8.230 nan 0.000 0.427 301 M N 1.078 120.475 119.600 -0.338 0.000 2.573 301 M HA 0.544 5.022 4.480 -0.004 0.000 0.309 301 M C -0.657 175.566 176.300 -0.127 0.000 1.202 301 M CA -0.478 54.651 55.300 -0.285 0.000 0.975 301 M CB 1.891 34.364 32.600 -0.212 0.000 1.600 301 M HN 0.495 nan 8.290 nan 0.000 0.479 302 H N 2.641 121.588 119.070 -0.206 0.000 2.887 302 H HA 0.551 5.104 4.556 -0.004 0.000 0.300 302 H C -2.329 172.888 175.328 -0.186 0.000 1.038 302 H CA -0.696 55.254 56.048 -0.164 0.000 1.352 302 H CB 0.851 30.511 29.762 -0.170 0.000 1.473 302 H HN 0.665 nan 8.280 nan 0.000 0.503 303 L N 3.694 124.896 121.223 -0.036 0.000 2.360 303 L HA 0.371 4.709 4.340 -0.004 0.000 0.271 303 L C 0.436 177.258 176.870 -0.080 0.000 1.057 303 L CA -0.232 54.567 54.840 -0.068 0.000 0.803 303 L CB 1.204 43.147 42.059 -0.193 0.000 1.207 303 L HN 0.566 nan 8.230 nan 0.000 0.445 304 E N 3.175 123.310 120.200 -0.108 0.000 2.220 304 E HA 0.422 4.770 4.350 -0.004 0.000 0.256 304 E C -1.339 175.216 176.600 -0.075 0.000 0.881 304 E CA -0.426 55.883 56.400 -0.151 0.000 0.766 304 E CB 1.761 31.287 29.700 -0.290 0.000 1.187 304 E HN 0.389 nan 8.360 nan 0.000 0.419 305 L N 2.348 123.544 121.223 -0.045 0.000 2.289 305 L HA 0.310 4.648 4.340 -0.004 0.000 0.285 305 L C 0.133 176.993 176.870 -0.016 0.000 1.049 305 L CA -0.673 54.125 54.840 -0.071 0.000 0.804 305 L CB 0.910 42.903 42.059 -0.110 0.000 1.195 305 L HN 0.434 nan 8.230 nan 0.000 0.428 306 D N 4.418 124.803 120.400 -0.025 0.000 2.428 306 D HA 0.206 4.844 4.640 -0.004 0.000 0.221 306 D C 0.236 176.585 176.300 0.081 0.000 1.123 306 D CA -0.382 53.639 54.000 0.036 0.000 0.869 306 D CB 1.019 41.840 40.800 0.035 0.000 1.032 306 D HN 0.457 nan 8.370 nan 0.000 0.506 307 I N 0.773 121.432 120.570 0.147 0.000 3.595 307 I HA 0.294 4.462 4.170 -0.004 0.000 0.336 307 I C -0.161 176.085 176.117 0.214 0.000 1.402 307 I CA -0.578 60.909 61.300 0.312 0.000 1.223 307 I CB 0.086 38.203 38.000 0.196 0.000 1.455 307 I HN -0.106 nan 8.210 nan 0.000 0.456 308 S N 1.305 117.124 115.700 0.197 0.000 2.632 308 S HA 0.237 4.705 4.470 -0.004 0.000 0.271 308 S C 0.606 175.242 174.600 0.060 0.000 1.260 308 S CA -0.245 58.021 58.200 0.110 0.000 1.010 308 S CB 1.000 64.261 63.200 0.103 0.000 0.965 308 S HN 0.690 nan 8.310 nan 0.000 0.534 309 D N 0.283 120.693 120.400 0.018 0.000 2.394 309 D HA -0.192 4.446 4.640 -0.004 0.000 0.169 309 D C 1.342 177.590 176.300 -0.086 0.000 1.214 309 D CA 2.042 56.039 54.000 -0.005 0.000 1.131 309 D CB -1.612 39.211 40.800 0.039 0.000 1.157 309 D HN 0.590 nan 8.370 nan 0.000 0.455 310 S N -0.051 115.476 115.700 -0.288 0.000 2.489 310 S HA 0.008 4.476 4.470 -0.004 0.000 0.228 310 S C 0.909 175.484 174.600 -0.040 0.000 0.995 310 S CA 1.170 59.103 58.200 -0.445 0.000 0.934 310 S CB 0.040 62.273 63.200 -1.612 0.000 0.771 310 S HN 0.386 nan 8.310 nan 0.000 0.522 311 K N 0.451 120.833 120.400 -0.029 0.000 3.071 311 K HA -0.117 4.201 4.320 -0.004 0.000 0.265 311 K C -0.920 175.717 176.600 0.062 0.000 1.060 311 K CA 0.879 57.185 56.287 0.030 0.000 0.767 311 K CB -2.075 30.450 32.500 0.041 0.000 1.241 311 K HN 0.609 nan 8.250 nan 0.000 0.486 312 I N 2.256 122.859 120.570 0.056 0.000 2.291 312 I HA 0.144 4.311 4.170 -0.004 0.000 0.290 312 I C 0.838 177.044 176.117 0.149 0.000 1.050 312 I CA -0.638 60.730 61.300 0.112 0.000 1.245 312 I CB 0.628 38.691 38.000 0.105 0.000 1.405 312 I HN 0.140 nan 8.210 nan 0.000 0.478 313 R N 6.684 127.262 120.500 0.130 0.000 2.457 313 R HA 0.646 4.984 4.340 -0.004 0.000 0.284 313 R C -1.206 175.200 176.300 0.177 0.000 1.024 313 R CA -0.499 55.667 56.100 0.111 0.000 1.025 313 R CB 1.138 31.453 30.300 0.025 0.000 1.063 313 R HN 0.608 nan 8.270 nan 0.000 0.493 314 Y N -1.965 118.335 120.300 -0.001 0.000 2.689 314 Y HA 0.633 5.181 4.550 -0.004 0.000 0.333 314 Y C -1.403 174.480 175.900 -0.027 0.000 1.190 314 Y CA -1.347 56.749 58.100 -0.006 0.000 1.063 314 Y CB 1.843 40.295 38.460 -0.013 0.000 1.294 314 Y HN 0.515 nan 8.280 nan 0.000 0.466 315 E N 0.442 120.575 120.200 -0.112 0.000 2.331 315 E HA 0.280 4.628 4.350 -0.004 0.000 0.275 315 E C -1.403 175.185 176.600 -0.020 0.000 0.895 315 E CA -0.920 55.367 56.400 -0.189 0.000 0.753 315 E CB 2.322 31.976 29.700 -0.077 0.000 1.216 315 E HN 0.725 nan 8.360 nan 0.000 0.434 316 S N 0.635 116.311 115.700 -0.040 0.000 2.737 316 S HA 0.269 4.736 4.470 -0.004 0.000 0.315 316 S C 1.069 175.646 174.600 -0.038 0.000 1.236 316 S CA 1.025 59.211 58.200 -0.024 0.000 1.093 316 S CB 0.081 63.310 63.200 0.048 0.000 0.832 316 S HN 0.854 nan 8.310 nan 0.000 0.507 317 G N 3.551 112.245 108.800 -0.178 0.000 2.796 317 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.198 317 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.198 317 G C -0.232 174.497 174.900 -0.285 0.000 1.062 317 G CA -0.402 44.615 45.100 -0.138 0.000 0.752 317 G HN 0.598 nan 8.290 nan 0.000 0.487 318 D N 1.416 121.717 120.400 -0.165 0.000 2.335 318 D HA 0.444 5.082 4.640 -0.004 0.000 0.236 318 D C 0.724 176.791 176.300 -0.389 0.000 1.297 318 D CA 0.371 54.248 54.000 -0.204 0.000 0.906 318 D CB 0.205 41.022 40.800 0.028 0.000 1.164 318 D HN 0.460 nan 8.370 nan 0.000 0.469 319 H N -1.263 117.786 119.070 -0.037 0.000 2.713 319 H HA 0.649 5.203 4.556 -0.004 0.000 0.340 319 H C -0.717 174.559 175.328 -0.087 0.000 1.271 319 H CA -0.872 55.135 56.048 -0.069 0.000 1.306 319 H CB 1.632 31.364 29.762 -0.051 0.000 1.839 319 H HN 0.085 nan 8.280 nan 0.000 0.627 320 V N 0.229 120.158 119.914 0.027 0.000 2.668 320 V HA 0.653 4.771 4.120 -0.004 0.000 0.304 320 V C -1.228 174.712 176.094 -0.256 0.000 1.071 320 V CA -0.461 61.752 62.300 -0.145 0.000 0.894 320 V CB 1.174 32.917 31.823 -0.133 0.000 1.008 320 V HN 0.968 nan 8.190 nan 0.000 0.425 321 A N 5.966 128.391 122.820 -0.658 0.000 2.337 321 A HA 0.947 5.265 4.320 -0.004 0.000 0.329 321 A C -0.525 176.698 177.584 -0.602 0.000 1.146 321 A CA -0.100 51.357 52.037 -0.966 0.000 0.800 321 A CB 1.809 19.684 19.000 -1.875 0.000 1.220 321 A HN 2.042 nan 8.150 nan 0.000 0.472 322 V N -0.409 119.280 119.914 -0.375 0.000 2.914 322 V HA 0.744 4.862 4.120 -0.004 0.000 0.314 322 V C -1.363 174.622 176.094 -0.181 0.000 1.084 322 V CA -0.927 61.322 62.300 -0.085 0.000 0.963 322 V CB 1.455 33.427 31.823 0.249 0.000 1.025 322 V HN 0.728 nan 8.190 nan 0.000 0.432 323 Y N 4.791 125.149 120.300 0.097 0.000 2.417 323 Y HA 0.615 5.163 4.550 -0.004 0.000 0.336 323 Y C -2.000 173.637 175.900 -0.438 0.000 0.961 323 Y CA -1.851 56.227 58.100 -0.037 0.000 1.215 323 Y CB 1.905 40.429 38.460 0.106 0.000 1.120 323 Y HN 0.607 nan 8.280 nan 0.000 0.499 324 P HA 0.555 nan 4.420 nan 0.000 0.306 324 P C -1.262 175.412 177.300 -1.043 0.000 1.309 324 P CA -0.605 61.568 63.100 -1.545 0.000 0.759 324 P CB 1.643 32.909 31.700 -0.724 0.000 1.314 325 A N 0.262 122.352 122.820 -1.217 0.000 2.398 325 A HA 0.466 4.783 4.320 -0.004 0.000 0.301 325 A C 0.035 177.322 177.584 -0.494 0.000 1.041 325 A CA -0.743 50.826 52.037 -0.781 0.000 0.711 325 A CB 0.558 19.143 19.000 -0.690 0.000 1.240 325 A HN 0.448 nan 8.150 nan 0.000 0.420 326 N N 0.796 119.246 118.700 -0.416 0.000 2.263 326 N HA 0.012 4.750 4.740 -0.004 0.000 0.239 326 N C -0.440 174.949 175.510 -0.201 0.000 1.317 326 N CA 0.051 52.948 53.050 -0.256 0.000 0.909 326 N CB 0.383 38.732 38.487 -0.230 0.000 1.171 326 N HN 0.778 nan 8.380 nan 0.000 0.492 327 D N 0.075 120.391 120.400 -0.140 0.000 2.382 327 D HA -0.020 4.617 4.640 -0.004 0.000 0.259 327 D C 1.003 177.237 176.300 -0.110 0.000 1.224 327 D CA 0.040 53.978 54.000 -0.103 0.000 0.894 327 D CB 0.425 41.168 40.800 -0.094 0.000 1.127 327 D HN 0.437 nan 8.370 nan 0.000 0.487 328 S N 3.100 118.741 115.700 -0.098 0.000 2.440 328 S HA -0.215 4.253 4.470 -0.004 0.000 0.240 328 S C 1.736 176.294 174.600 -0.070 0.000 1.014 328 S CA 0.974 59.118 58.200 -0.093 0.000 0.980 328 S CB -0.077 63.084 63.200 -0.065 0.000 0.775 328 S HN 0.489 nan 8.310 nan 0.000 0.499 329 A N 1.012 123.796 122.820 -0.060 0.000 1.984 329 A HA 0.432 4.749 4.320 -0.004 0.000 0.214 329 A C 2.105 179.660 177.584 -0.047 0.000 1.173 329 A CA 0.480 52.488 52.037 -0.048 0.000 0.673 329 A CB -0.563 18.412 19.000 -0.042 0.000 0.830 329 A HN 0.472 nan 8.150 nan 0.000 0.453 330 L N -0.570 120.619 121.223 -0.056 0.000 2.056 330 L HA -0.108 4.230 4.340 -0.004 0.000 0.207 330 L C 2.448 179.291 176.870 -0.044 0.000 1.078 330 L CA 1.349 56.163 54.840 -0.043 0.000 0.749 330 L CB -0.167 41.857 42.059 -0.060 0.000 0.901 330 L HN 0.245 nan 8.230 nan 0.000 0.433 331 V N 0.384 120.257 119.914 -0.069 0.000 2.282 331 V HA -0.389 3.729 4.120 -0.004 0.000 0.249 331 V C 2.083 178.146 176.094 -0.052 0.000 1.057 331 V CA 2.613 64.870 62.300 -0.072 0.000 1.032 331 V CB -0.514 31.247 31.823 -0.102 0.000 0.645 331 V HN 0.617 nan 8.190 nan 0.000 0.447 332 N N -0.649 118.023 118.700 -0.047 0.000 2.013 332 N HA -0.284 4.454 4.740 -0.004 0.000 0.195 332 N C 1.797 177.286 175.510 -0.035 0.000 1.051 332 N CA 1.842 54.870 53.050 -0.037 0.000 0.851 332 N CB -0.290 38.178 38.487 -0.032 0.000 1.044 332 N HN 0.585 nan 8.380 nan 0.000 0.422 333 Q N 0.442 120.224 119.800 -0.030 0.000 2.344 333 Q HA -0.184 4.154 4.340 -0.004 0.000 0.212 333 Q C 1.931 177.912 176.000 -0.031 0.000 0.991 333 Q CA 1.104 56.891 55.803 -0.026 0.000 0.897 333 Q CB -0.170 28.557 28.738 -0.018 0.000 0.915 333 Q HN 0.545 nan 8.270 nan 0.000 0.438 334 I N -1.236 119.313 120.570 -0.036 0.000 2.277 334 I HA -0.087 4.081 4.170 -0.004 0.000 0.243 334 I C 2.105 178.186 176.117 -0.059 0.000 1.094 334 I CA 1.067 62.341 61.300 -0.044 0.000 1.393 334 I CB -0.336 37.638 38.000 -0.043 0.000 1.078 334 I HN 0.175 nan 8.210 nan 0.000 0.417 335 G N -0.180 108.581 108.800 -0.065 0.000 2.985 335 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.209 335 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.209 335 G C 1.366 176.226 174.900 -0.067 0.000 1.165 335 G CA -0.001 45.047 45.100 -0.087 0.000 0.776 335 G HN 0.376 nan 8.290 nan 0.000 0.541 336 E N -0.112 120.058 120.200 -0.049 0.000 2.102 336 E HA 0.121 4.468 4.350 -0.004 0.000 0.190 336 E C 2.093 178.673 176.600 -0.034 0.000 0.971 336 E CA -0.036 56.342 56.400 -0.037 0.000 0.821 336 E CB -0.037 29.646 29.700 -0.029 0.000 0.777 336 E HN 0.352 nan 8.360 nan 0.000 0.460 337 I N 0.725 121.274 120.570 -0.035 0.000 2.676 337 I HA -0.131 4.037 4.170 -0.004 0.000 0.259 337 I C 1.518 177.616 176.117 -0.033 0.000 1.194 337 I CA 0.696 61.979 61.300 -0.029 0.000 1.473 337 I CB 0.248 38.231 38.000 -0.028 0.000 1.096 337 I HN 0.191 nan 8.210 nan 0.000 0.443 338 L N 0.892 122.085 121.223 -0.050 0.000 2.567 338 L HA 0.237 4.574 4.340 -0.004 0.000 0.225 338 L C 1.112 177.944 176.870 -0.063 0.000 1.119 338 L CA 0.542 55.343 54.840 -0.064 0.000 0.871 338 L CB -0.364 41.637 42.059 -0.096 0.000 1.036 338 L HN 0.455 nan 8.230 nan 0.000 0.459 339 G N 1.365 110.133 108.800 -0.053 0.000 2.370 339 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.295 339 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.295 339 G C -0.069 174.792 174.900 -0.064 0.000 1.045 339 G CA 0.274 45.347 45.100 -0.045 0.000 1.199 339 G HN 0.507 nan 8.290 nan 0.000 0.513 340 A N 0.178 122.947 122.820 -0.085 0.000 2.449 340 A HA 0.691 5.009 4.320 -0.004 0.000 0.302 340 A C -0.309 177.225 177.584 -0.084 0.000 1.048 340 A CA -0.305 51.660 52.037 -0.121 0.000 0.708 340 A CB 1.548 20.406 19.000 -0.236 0.000 1.274 340 A HN 0.459 nan 8.150 nan 0.000 0.410 341 D N 2.531 122.901 120.400 -0.049 0.000 2.435 341 D HA 0.248 4.886 4.640 -0.004 0.000 0.230 341 D C 0.765 177.103 176.300 0.063 0.000 1.215 341 D CA -0.153 53.855 54.000 0.012 0.000 0.947 341 D CB -0.045 40.780 40.800 0.041 0.000 1.048 341 D HN 0.420 nan 8.370 nan 0.000 0.512 342 L N 2.140 123.390 121.223 0.045 0.000 2.651 342 L HA -0.089 4.249 4.340 -0.004 0.000 0.236 342 L C 0.784 177.758 176.870 0.173 0.000 1.173 342 L CA 0.703 55.613 54.840 0.118 0.000 0.843 342 L CB -0.098 41.992 42.059 0.051 0.000 0.964 342 L HN 0.207 nan 8.230 nan 0.000 0.454 343 D N -1.748 118.735 120.400 0.138 0.000 2.433 343 D HA 0.079 4.716 4.640 -0.004 0.000 0.211 343 D C 0.569 176.927 176.300 0.096 0.000 1.114 343 D CA 0.088 54.148 54.000 0.099 0.000 0.837 343 D CB 0.416 41.251 40.800 0.059 0.000 0.984 343 D HN -0.069 nan 8.370 nan 0.000 0.505 344 V N 2.879 122.891 119.914 0.163 0.000 2.459 344 V HA -0.076 4.042 4.120 -0.004 0.000 0.255 344 V C 0.993 177.076 176.094 -0.018 0.000 1.015 344 V CA 0.028 62.401 62.300 0.122 0.000 1.163 344 V CB -1.062 30.915 31.823 0.257 0.000 1.109 344 V HN 0.134 nan 8.190 nan 0.000 0.473 345 I N 7.176 127.727 120.570 -0.032 0.000 2.752 345 I HA 0.031 4.198 4.170 -0.004 0.000 0.286 345 I C 0.448 176.440 176.117 -0.208 0.000 1.180 345 I CA 0.499 61.740 61.300 -0.098 0.000 1.404 345 I CB 0.149 38.138 38.000 -0.018 0.000 1.389 345 I HN 0.710 nan 8.210 nan 0.000 0.549 346 M N 5.148 124.517 119.600 -0.384 0.000 2.812 346 M HA 0.750 5.227 4.480 -0.004 0.000 0.285 346 M C -0.532 175.369 176.300 -0.664 0.000 1.216 346 M CA -0.793 54.175 55.300 -0.553 0.000 0.749 346 M CB 1.487 33.809 32.600 -0.464 0.000 1.756 346 M HN 0.199 nan 8.290 nan 0.000 0.439 347 S N -1.086 114.254 115.700 -0.599 0.000 2.671 347 S HA 0.884 5.352 4.470 -0.004 0.000 0.277 347 S C -1.989 172.470 174.600 -0.235 0.000 1.165 347 S CA -0.806 57.152 58.200 -0.403 0.000 0.822 347 S CB 1.317 64.374 63.200 -0.238 0.000 1.150 347 S HN 0.829 nan 8.310 nan 0.000 0.479 348 L N 3.565 124.700 121.223 -0.145 0.000 2.549 348 L HA 0.395 4.733 4.340 -0.004 0.000 0.260 348 L C -0.933 175.926 176.870 -0.019 0.000 1.109 348 L CA -0.609 54.158 54.840 -0.121 0.000 0.900 348 L CB 1.118 42.987 42.059 -0.317 0.000 1.119 348 L HN 0.650 nan 8.230 nan 0.000 0.471 349 N N 1.531 120.252 118.700 0.035 0.000 2.424 349 N HA 0.121 4.858 4.740 -0.004 0.000 0.257 349 N C -0.484 175.101 175.510 0.124 0.000 1.250 349 N CA -0.262 52.763 53.050 -0.043 0.000 0.946 349 N CB 1.060 39.504 38.487 -0.072 0.000 1.175 349 N HN 0.510 nan 8.380 nan 0.000 0.477 350 N N 0.572 119.277 118.700 0.009 0.000 2.426 350 N HA 0.170 4.908 4.740 -0.004 0.000 0.275 350 N C -0.437 174.928 175.510 -0.241 0.000 1.019 350 N CA -0.574 52.391 53.050 -0.141 0.000 0.941 350 N CB 0.679 39.058 38.487 -0.180 0.000 1.123 350 N HN 0.326 nan 8.380 nan 0.000 0.486 351 L N 3.120 124.134 121.223 -0.350 0.000 2.376 351 L HA 0.248 4.585 4.340 -0.004 0.000 0.250 351 L C -0.137 176.423 176.870 -0.517 0.000 1.335 351 L CA 0.087 54.711 54.840 -0.361 0.000 1.214 351 L CB -0.830 41.018 42.059 -0.352 0.000 1.395 351 L HN 0.623 nan 8.230 nan 0.000 0.424 352 D N 0.615 120.817 120.400 -0.330 0.000 4.334 352 D HA -0.079 4.558 4.640 -0.004 0.000 0.192 352 D C 0.672 176.866 176.300 -0.176 0.000 1.347 352 D CA -0.193 53.646 54.000 -0.268 0.000 1.193 352 D CB -0.148 40.440 40.800 -0.353 0.000 1.225 352 D HN 0.445 nan 8.370 nan 0.000 0.897 353 E N 0.295 120.411 120.200 -0.140 0.000 2.516 353 E HA -0.157 4.191 4.350 -0.004 0.000 0.206 353 E C 1.179 177.729 176.600 -0.083 0.000 1.107 353 E CA 0.651 56.986 56.400 -0.109 0.000 0.903 353 E CB 0.319 29.967 29.700 -0.088 0.000 0.838 353 E HN 0.426 nan 8.360 nan 0.000 0.574 354 E N 0.405 120.557 120.200 -0.080 0.000 2.190 354 E HA -0.013 4.335 4.350 -0.004 0.000 0.191 354 E C 1.058 177.624 176.600 -0.057 0.000 0.978 354 E CA 0.208 56.574 56.400 -0.057 0.000 0.839 354 E CB 0.070 29.742 29.700 -0.046 0.000 0.787 354 E HN 0.037 nan 8.360 nan 0.000 0.473 355 S N 0.758 116.414 115.700 -0.073 0.000 2.585 355 S HA 0.062 4.529 4.470 -0.004 0.000 0.273 355 S C 0.888 175.453 174.600 -0.058 0.000 1.339 355 S CA -0.410 57.752 58.200 -0.064 0.000 1.028 355 S CB 0.702 63.855 63.200 -0.079 0.000 0.906 355 S HN -0.041 nan 8.310 nan 0.000 0.528 356 N N 1.934 120.610 118.700 -0.040 0.000 2.207 356 N HA 0.028 4.766 4.740 -0.004 0.000 0.182 356 N C 0.327 175.819 175.510 -0.030 0.000 1.020 356 N CA 0.659 53.690 53.050 -0.032 0.000 0.858 356 N CB -0.138 38.337 38.487 -0.019 0.000 0.991 356 N HN 0.614 nan 8.380 nan 0.000 0.427 357 K N 2.084 122.475 120.400 -0.016 0.000 2.034 357 K HA -0.022 4.296 4.320 -0.004 0.000 0.225 357 K C 0.410 177.008 176.600 -0.004 0.000 1.190 357 K CA 0.036 56.328 56.287 0.009 0.000 1.152 357 K CB 0.020 32.547 32.500 0.046 0.000 1.300 357 K HN -0.045 nan 8.250 nan 0.000 0.268 358 K N 1.212 121.568 120.400 -0.075 0.000 2.009 358 K HA -0.128 4.190 4.320 -0.004 0.000 0.210 358 K C 0.283 176.684 176.600 -0.331 0.000 1.049 358 K CA 1.636 57.775 56.287 -0.248 0.000 0.929 358 K CB -0.267 32.013 32.500 -0.366 0.000 0.714 358 K HN 0.590 nan 8.250 nan 0.000 0.440 359 H N -1.091 117.915 119.070 -0.106 0.000 2.621 359 H HA 0.160 4.714 4.556 -0.004 0.000 0.360 359 H C -1.845 173.243 175.328 -0.400 0.000 1.163 359 H CA -2.022 53.838 56.048 -0.313 0.000 1.194 359 H CB 1.146 30.626 29.762 -0.471 0.000 1.649 359 H HN -0.110 nan 8.280 nan 0.000 0.532 360 P HA -0.093 nan 4.420 nan 0.000 0.228 360 P C -0.695 176.594 177.300 -0.018 0.000 1.151 360 P CA 1.140 64.001 63.100 -0.399 0.000 0.770 360 P CB 0.147 31.452 31.700 -0.658 0.000 0.786 361 F N -4.932 114.854 119.950 -0.273 0.000 2.858 361 F HA 0.629 5.154 4.527 -0.003 0.000 0.319 361 F C -3.250 172.225 175.800 -0.542 0.000 1.166 361 F CA -3.250 54.529 58.000 -0.368 0.000 0.899 361 F CB -0.613 38.181 39.000 -0.343 0.000 1.332 361 F HN -0.465 nan 8.300 nan 0.000 0.461 362 P HA 0.122 nan 4.420 nan 0.000 0.261 362 P C -0.805 175.860 177.300 -1.060 0.000 1.165 362 P CA 0.427 62.932 63.100 -0.993 0.000 0.759 362 P CB 0.164 31.232 31.700 -1.053 0.000 0.772 363 C N 5.135 123.651 119.300 -1.307 0.000 3.173 363 C HA 0.596 5.054 4.460 -0.004 0.000 0.310 363 C C -2.393 172.189 174.990 -0.679 0.000 1.306 363 C CA -1.322 57.099 59.018 -0.995 0.000 1.426 363 C CB 2.455 29.442 27.740 -1.256 0.000 1.800 363 C HN 0.505 nan 8.230 nan 0.000 0.470 364 P HA 0.447 nan 4.420 nan 0.000 0.286 364 P C -0.919 176.336 177.300 -0.074 0.000 1.261 364 P CA 0.231 63.190 63.100 -0.236 0.000 0.821 364 P CB 1.755 33.407 31.700 -0.080 0.000 1.013 365 T N -0.195 114.289 114.554 -0.116 0.000 2.812 365 T HA 0.526 4.873 4.350 -0.004 0.000 0.294 365 T C -0.127 174.537 174.700 -0.061 0.000 1.159 365 T CA -0.299 61.822 62.100 0.034 0.000 1.008 365 T CB 1.007 70.012 68.868 0.229 0.000 1.289 365 T HN 0.580 nan 8.240 nan 0.000 0.514 366 T N 0.049 114.600 114.554 -0.006 0.000 2.732 366 T HA 0.329 4.677 4.350 -0.004 0.000 0.287 366 T C 0.691 175.361 174.700 -0.050 0.000 0.993 366 T CA 0.025 62.094 62.100 -0.051 0.000 0.966 366 T CB 0.187 69.069 68.868 0.025 0.000 1.047 366 T HN 0.564 nan 8.240 nan 0.000 0.527 367 Y N -0.247 120.081 120.300 0.047 0.000 2.231 367 Y HA 0.205 4.753 4.550 -0.004 0.000 0.294 367 Y C 3.077 178.981 175.900 0.007 0.000 1.120 367 Y CA 0.973 59.099 58.100 0.044 0.000 1.141 367 Y CB -0.408 38.065 38.460 0.022 0.000 1.022 367 Y HN 0.590 nan 8.280 nan 0.000 0.523 368 R N -0.170 120.427 120.500 0.162 0.000 2.094 368 R HA -0.189 4.149 4.340 -0.004 0.000 0.239 368 R C 2.002 178.297 176.300 -0.009 0.000 1.137 368 R CA 2.352 58.480 56.100 0.047 0.000 0.943 368 R CB -0.566 29.752 30.300 0.030 0.000 0.850 368 R HN 0.273 nan 8.270 nan 0.000 0.433 369 T N 0.601 115.168 114.554 0.021 0.000 2.665 369 T HA -0.205 4.143 4.350 -0.004 0.000 0.268 369 T C 1.803 176.439 174.700 -0.107 0.000 1.035 369 T CA 1.595 63.697 62.100 0.003 0.000 1.151 369 T CB -0.367 68.531 68.868 0.049 0.000 0.862 369 T HN 0.488 nan 8.240 nan 0.000 0.438 370 A N 0.678 123.499 122.820 0.001 0.000 1.972 370 A HA 0.102 4.420 4.320 -0.004 0.000 0.219 370 A C 2.157 179.615 177.584 -0.209 0.000 1.169 370 A CA 1.062 53.066 52.037 -0.054 0.000 0.635 370 A CB -0.601 18.449 19.000 0.084 0.000 0.810 370 A HN 0.507 nan 8.150 nan 0.000 0.446 371 L N -1.141 120.002 121.223 -0.133 0.000 2.567 371 L HA 0.026 4.363 4.340 -0.004 0.000 0.225 371 L C 2.078 178.810 176.870 -0.230 0.000 1.119 371 L CA 0.868 55.619 54.840 -0.150 0.000 0.871 371 L CB 0.082 42.096 42.059 -0.076 0.000 1.036 371 L HN 0.309 nan 8.230 nan 0.000 0.459 372 T N -2.092 112.268 114.554 -0.322 0.000 3.021 372 T HA 0.016 4.364 4.350 -0.004 0.000 0.245 372 T C 1.035 175.280 174.700 -0.758 0.000 1.028 372 T CA 0.898 62.661 62.100 -0.560 0.000 1.139 372 T CB 0.055 68.499 68.868 -0.707 0.000 0.884 372 T HN 0.167 nan 8.240 nan 0.000 0.457 373 Y N -1.204 118.814 120.300 -0.469 0.000 2.426 373 Y HA 0.356 4.904 4.550 -0.004 0.000 0.249 373 Y C 0.894 176.524 175.900 -0.450 0.000 1.103 373 Y CA -0.533 57.230 58.100 -0.561 0.000 1.256 373 Y CB 0.554 38.547 38.460 -0.778 0.000 1.208 373 Y HN 0.174 nan 8.280 nan 0.000 0.519 374 Y N -0.914 119.317 120.300 -0.116 0.000 2.432 374 Y HA 0.430 4.978 4.550 -0.003 0.000 0.252 374 Y C 0.081 175.799 175.900 -0.304 0.000 1.097 374 Y CA -0.979 56.986 58.100 -0.225 0.000 1.250 374 Y CB 0.414 38.650 38.460 -0.375 0.000 1.245 374 Y HN -0.173 nan 8.280 nan 0.000 0.522 375 L N -0.012 121.113 121.223 -0.164 0.000 2.319 375 L HA 0.440 4.778 4.340 -0.004 0.000 0.267 375 L C -0.701 176.112 176.870 -0.095 0.000 1.011 375 L CA -0.953 53.794 54.840 -0.156 0.000 0.818 375 L CB 1.626 43.561 42.059 -0.206 0.000 1.316 375 L HN -0.257 nan 8.230 nan 0.000 0.432 376 D N 1.582 121.949 120.400 -0.055 0.000 2.500 376 D HA 0.246 4.884 4.640 -0.004 0.000 0.219 376 D C 0.852 177.139 176.300 -0.022 0.000 1.137 376 D CA -0.174 53.806 54.000 -0.033 0.000 0.946 376 D CB 0.590 41.387 40.800 -0.005 0.000 1.022 376 D HN 0.461 nan 8.370 nan 0.000 0.518 377 I N -0.010 120.539 120.570 -0.035 0.000 3.728 377 I HA 0.068 4.236 4.170 -0.004 0.000 0.307 377 I C 1.650 177.783 176.117 0.026 0.000 1.276 377 I CA 0.245 61.541 61.300 -0.006 0.000 1.285 377 I CB 0.058 38.044 38.000 -0.025 0.000 1.038 377 I HN 0.138 nan 8.210 nan 0.000 0.445 378 T N -0.050 114.495 114.554 -0.016 0.000 3.067 378 T HA 0.105 4.453 4.350 -0.004 0.000 0.261 378 T C 0.830 175.532 174.700 0.004 0.000 1.110 378 T CA 0.319 62.393 62.100 -0.042 0.000 1.113 378 T CB -0.238 68.586 68.868 -0.073 0.000 0.917 378 T HN 0.345 nan 8.240 nan 0.000 0.499 379 N N 1.337 120.057 118.700 0.034 0.000 2.402 379 N HA 0.467 5.205 4.740 -0.004 0.000 0.294 379 N C -2.960 172.587 175.510 0.061 0.000 1.203 379 N CA -1.704 51.374 53.050 0.047 0.000 0.838 379 N CB 1.926 40.434 38.487 0.036 0.000 1.306 379 N HN 0.059 nan 8.380 nan 0.000 0.510 380 P HA 0.176 nan 4.420 nan 0.000 0.267 380 P C -2.480 174.880 177.300 0.101 0.000 1.200 380 P CA -0.412 62.720 63.100 0.054 0.000 0.772 380 P CB -0.081 31.626 31.700 0.012 0.000 0.855 381 P HA 0.283 nan 4.420 nan 0.000 0.293 381 P C -0.567 176.871 177.300 0.229 0.000 1.300 381 P CA -0.451 62.742 63.100 0.156 0.000 0.792 381 P CB 0.796 32.583 31.700 0.145 0.000 0.925 382 R N 1.308 121.906 120.500 0.164 0.000 2.570 382 R HA 0.067 4.404 4.340 -0.004 0.000 0.277 382 R C 1.598 177.927 176.300 0.048 0.000 1.039 382 R CA 0.302 56.485 56.100 0.139 0.000 1.065 382 R CB -0.317 30.034 30.300 0.085 0.000 0.964 382 R HN 0.580 nan 8.270 nan 0.000 0.428 383 T N 0.640 115.106 114.554 -0.147 0.000 2.684 383 T HA -0.392 3.955 4.350 -0.004 0.000 0.259 383 T C 1.466 176.150 174.700 -0.028 0.000 1.086 383 T CA 2.362 64.317 62.100 -0.242 0.000 1.155 383 T CB -0.777 67.891 68.868 -0.334 0.000 0.848 383 T HN 0.859 nan 8.240 nan 0.000 0.464 384 N N 1.744 120.439 118.700 -0.009 0.000 2.205 384 N HA -0.071 4.667 4.740 -0.004 0.000 0.186 384 N C 1.654 177.227 175.510 0.105 0.000 1.015 384 N CA 1.386 54.461 53.050 0.041 0.000 0.862 384 N CB -0.984 37.489 38.487 -0.023 0.000 0.986 384 N HN 0.439 nan 8.380 nan 0.000 0.429 385 V N 0.340 120.306 119.914 0.087 0.000 2.867 385 V HA -0.097 4.020 4.120 -0.004 0.000 0.260 385 V C 2.057 178.220 176.094 0.115 0.000 1.099 385 V CA 1.118 63.472 62.300 0.090 0.000 1.122 385 V CB -0.665 31.208 31.823 0.083 0.000 0.708 385 V HN 0.405 nan 8.190 nan 0.000 0.490 386 L N -2.037 119.270 121.223 0.140 0.000 2.221 386 L HA -0.003 4.335 4.340 -0.004 0.000 0.202 386 L C 2.415 179.387 176.870 0.170 0.000 1.074 386 L CA 1.047 55.983 54.840 0.160 0.000 0.795 386 L CB -0.685 41.480 42.059 0.177 0.000 0.960 386 L HN 0.290 nan 8.230 nan 0.000 0.458 387 Y N 1.720 122.040 120.300 0.033 0.000 2.151 387 Y HA -0.274 4.273 4.550 -0.004 0.000 0.284 387 Y C 2.622 178.578 175.900 0.093 0.000 1.166 387 Y CA 1.646 59.762 58.100 0.026 0.000 1.163 387 Y CB 0.008 38.445 38.460 -0.040 0.000 0.974 387 Y HN 0.148 nan 8.280 nan 0.000 0.511 388 E N 0.208 120.618 120.200 0.350 0.000 2.028 388 E HA -0.165 4.183 4.350 -0.004 0.000 0.191 388 E C 2.240 178.989 176.600 0.249 0.000 0.988 388 E CA 1.495 58.066 56.400 0.285 0.000 0.799 388 E CB -0.648 29.152 29.700 0.165 0.000 0.755 388 E HN 0.521 nan 8.360 nan 0.000 0.447 389 L N 0.741 122.081 121.223 0.195 0.000 2.549 389 L HA -0.048 4.290 4.340 -0.004 0.000 0.229 389 L C 2.352 179.359 176.870 0.229 0.000 1.158 389 L CA 0.399 55.389 54.840 0.251 0.000 0.842 389 L CB -0.465 41.668 42.059 0.123 0.000 0.952 389 L HN 0.029 nan 8.230 nan 0.000 0.452 390 A N 0.881 123.770 122.820 0.115 0.000 1.877 390 A HA -0.219 4.099 4.320 -0.004 0.000 0.216 390 A C 1.706 179.260 177.584 -0.051 0.000 1.186 390 A CA 1.186 53.228 52.037 0.008 0.000 0.620 390 A CB -0.570 18.435 19.000 0.009 0.000 0.822 390 A HN 0.609 nan 8.150 nan 0.000 0.443 391 Q N -1.921 117.819 119.800 -0.101 0.000 3.047 391 Q HA 0.288 4.626 4.340 -0.004 0.000 0.273 391 Q C -0.504 175.161 176.000 -0.558 0.000 1.243 391 Q CA 0.556 56.184 55.803 -0.291 0.000 0.929 391 Q CB -0.588 27.958 28.738 -0.319 0.000 1.721 391 Q HN 0.665 nan 8.270 nan 0.000 0.471 392 Y N -1.337 118.954 120.300 -0.016 0.000 2.841 392 Y HA 0.281 4.829 4.550 -0.004 0.000 0.316 392 Y C 0.259 176.148 175.900 -0.018 0.000 0.914 392 Y CA -0.326 57.775 58.100 0.001 0.000 1.052 392 Y CB 0.242 38.714 38.460 0.020 0.000 1.439 392 Y HN 0.406 nan 8.280 nan 0.000 0.574 393 A N 1.593 124.456 122.820 0.071 0.000 2.922 393 A HA 0.430 4.748 4.320 -0.004 0.000 0.298 393 A C 0.552 178.121 177.584 -0.025 0.000 1.588 393 A CA 0.087 52.128 52.037 0.006 0.000 1.288 393 A CB -0.792 18.161 19.000 -0.078 0.000 1.130 393 A HN 0.302 nan 8.150 nan 0.000 0.557 394 S N 1.580 117.281 115.700 0.002 0.000 3.716 394 S HA 0.350 4.818 4.470 -0.004 0.000 0.254 394 S C -0.160 174.429 174.600 -0.017 0.000 1.209 394 S CA 0.065 58.258 58.200 -0.012 0.000 1.026 394 S CB -0.473 62.730 63.200 0.007 0.000 1.625 394 S HN 0.770 nan 8.310 nan 0.000 0.500 395 E N 1.713 121.890 120.200 -0.038 0.000 2.933 395 E HA 0.267 4.615 4.350 -0.004 0.000 0.372 395 E C -2.757 173.809 176.600 -0.057 0.000 1.011 395 E CA -0.926 55.453 56.400 -0.035 0.000 0.704 395 E CB 0.427 30.116 29.700 -0.019 0.000 1.423 395 E HN 0.156 nan 8.360 nan 0.000 0.420 396 P HA -0.274 nan 4.420 nan 0.000 0.218 396 P C 0.983 178.243 177.300 -0.067 0.000 1.152 396 P CA 2.278 65.335 63.100 -0.071 0.000 0.857 396 P CB 0.251 31.918 31.700 -0.056 0.000 0.787 397 S N -1.231 114.443 115.700 -0.043 0.000 2.395 397 S HA -0.076 4.391 4.470 -0.004 0.000 0.225 397 S C 1.823 176.415 174.600 -0.013 0.000 1.027 397 S CA 0.807 58.993 58.200 -0.024 0.000 0.965 397 S CB -0.886 62.312 63.200 -0.003 0.000 0.812 397 S HN 0.254 nan 8.310 nan 0.000 0.482 398 E N 1.253 121.429 120.200 -0.040 0.000 2.086 398 E HA -0.087 4.261 4.350 -0.004 0.000 0.190 398 E C 2.307 178.751 176.600 -0.259 0.000 0.975 398 E CA 0.744 57.079 56.400 -0.108 0.000 0.813 398 E CB -0.198 29.455 29.700 -0.078 0.000 0.768 398 E HN 0.657 nan 8.360 nan 0.000 0.457 399 Q N 1.241 120.928 119.800 -0.187 0.000 2.124 399 Q HA -0.249 4.088 4.340 -0.004 0.000 0.202 399 Q C 2.012 177.911 176.000 -0.168 0.000 0.977 399 Q CA 1.570 57.253 55.803 -0.200 0.000 0.850 399 Q CB 0.108 28.744 28.738 -0.170 0.000 0.901 399 Q HN 0.102 nan 8.270 nan 0.000 0.429 400 E N -0.091 120.037 120.200 -0.121 0.000 2.051 400 E HA -0.252 4.096 4.350 -0.004 0.000 0.192 400 E C 1.980 178.578 176.600 -0.003 0.000 0.991 400 E CA 1.525 57.880 56.400 -0.075 0.000 0.799 400 E CB -0.335 29.325 29.700 -0.066 0.000 0.748 400 E HN 0.449 nan 8.360 nan 0.000 0.449 401 H N 0.635 119.637 119.070 -0.113 0.000 2.265 401 H HA -0.156 4.398 4.556 -0.004 0.000 0.295 401 H C 2.204 177.500 175.328 -0.053 0.000 1.084 401 H CA 2.039 58.039 56.048 -0.080 0.000 1.261 401 H CB -0.629 29.087 29.762 -0.077 0.000 1.360 401 H HN 0.247 nan 8.280 nan 0.000 0.487 402 L N -0.327 120.893 121.223 -0.005 0.000 2.137 402 L HA -0.275 4.063 4.340 -0.004 0.000 0.213 402 L C 2.661 179.600 176.870 0.116 0.000 1.085 402 L CA 1.581 56.432 54.840 0.018 0.000 0.760 402 L CB -0.413 41.548 42.059 -0.162 0.000 0.893 402 L HN 0.325 nan 8.230 nan 0.000 0.434 403 H N 0.260 119.292 119.070 -0.064 0.000 2.268 403 H HA -0.077 4.477 4.556 -0.004 0.000 0.304 403 H C 1.876 177.190 175.328 -0.023 0.000 1.064 403 H CA 1.363 57.357 56.048 -0.090 0.000 1.316 403 H CB 0.054 29.732 29.762 -0.139 0.000 1.386 403 H HN 0.055 nan 8.280 nan 0.000 0.496 404 K N -0.080 120.371 120.400 0.085 0.000 2.589 404 K HA -0.137 4.181 4.320 -0.004 0.000 0.195 404 K C 1.638 178.263 176.600 0.042 0.000 1.040 404 K CA 0.849 57.151 56.287 0.025 0.000 0.950 404 K CB 0.058 32.547 32.500 -0.018 0.000 0.781 404 K HN 0.389 nan 8.250 nan 0.000 0.486 405 M N -1.099 118.555 119.600 0.090 0.000 2.571 405 M HA 0.111 4.588 4.480 -0.004 0.000 0.259 405 M C 1.529 177.861 176.300 0.053 0.000 1.205 405 M CA 0.391 55.786 55.300 0.157 0.000 1.138 405 M CB 0.516 33.305 32.600 0.315 0.000 1.329 405 M HN 0.079 nan 8.290 nan 0.000 0.503 406 A N 0.423 123.241 122.820 -0.003 0.000 2.251 406 A HA 0.221 4.539 4.320 -0.004 0.000 0.209 406 A C 1.050 178.596 177.584 -0.063 0.000 1.187 406 A CA 0.123 52.123 52.037 -0.061 0.000 0.823 406 A CB -0.509 18.489 19.000 -0.002 0.000 0.846 406 A HN 0.489 nan 8.150 nan 0.000 0.486 407 S N 0.420 116.087 115.700 -0.054 0.000 2.960 407 S HA -0.001 4.466 4.470 -0.004 0.000 0.256 407 S C 1.788 176.370 174.600 -0.029 0.000 1.474 407 S CA 0.588 58.767 58.200 -0.035 0.000 1.020 407 S CB 0.168 63.362 63.200 -0.010 0.000 0.870 407 S HN 0.856 nan 8.310 nan 0.000 0.530 408 S N -0.538 115.154 115.700 -0.013 0.000 2.371 408 S HA 0.244 4.712 4.470 -0.004 0.000 0.219 408 S C 0.757 175.357 174.600 -0.002 0.000 1.040 408 S CA 0.603 58.796 58.200 -0.011 0.000 0.958 408 S CB -0.096 63.102 63.200 -0.003 0.000 0.860 408 S HN 0.547 nan 8.310 nan 0.000 0.487 409 S N -1.571 114.134 115.700 0.009 0.000 3.127 409 S HA 0.665 5.132 4.470 -0.004 0.000 0.314 409 S C 0.627 175.242 174.600 0.026 0.000 1.238 409 S CA -0.357 57.856 58.200 0.021 0.000 1.074 409 S CB 0.367 63.579 63.200 0.020 0.000 1.417 409 S HN 1.249 nan 8.310 nan 0.000 0.597 410 G N 2.153 110.970 108.800 0.028 0.000 2.601 410 G HA2 -0.381 3.576 3.960 -0.004 0.000 0.306 410 G HA3 -0.381 3.576 3.960 -0.004 0.000 0.306 410 G C 0.758 175.679 174.900 0.035 0.000 1.172 410 G CA 1.498 46.614 45.100 0.027 0.000 0.966 410 G HN 0.977 nan 8.290 nan 0.000 0.542 411 E N 0.504 120.723 120.200 0.031 0.000 2.038 411 E HA 0.277 4.624 4.350 -0.004 0.000 0.190 411 E C 2.663 179.298 176.600 0.058 0.000 0.967 411 E CA 1.082 57.504 56.400 0.036 0.000 0.816 411 E CB -1.055 28.655 29.700 0.017 0.000 0.784 411 E HN 1.162 nan 8.360 nan 0.000 0.456 412 G N 1.626 110.456 108.800 0.050 0.000 2.562 412 G HA2 -0.386 3.572 3.960 -0.004 0.000 0.223 412 G HA3 -0.386 3.572 3.960 -0.004 0.000 0.223 412 G C 1.608 176.581 174.900 0.121 0.000 1.102 412 G CA 1.282 46.428 45.100 0.076 0.000 0.742 412 G HN 0.320 nan 8.290 nan 0.000 0.587 413 K N 0.261 120.720 120.400 0.098 0.000 2.057 413 K HA -0.042 4.276 4.320 -0.004 0.000 0.206 413 K C 2.325 179.041 176.600 0.194 0.000 1.050 413 K CA 1.425 57.788 56.287 0.126 0.000 0.935 413 K CB -0.081 32.468 32.500 0.082 0.000 0.715 413 K HN 0.433 nan 8.250 nan 0.000 0.439 414 E N 0.217 120.505 120.200 0.147 0.000 2.190 414 E HA -0.080 4.268 4.350 -0.004 0.000 0.191 414 E C 1.782 178.482 176.600 0.166 0.000 0.978 414 E CA 0.198 56.682 56.400 0.140 0.000 0.839 414 E CB 0.078 29.834 29.700 0.093 0.000 0.787 414 E HN 0.178 nan 8.360 nan 0.000 0.473 415 L N 0.657 121.984 121.223 0.173 0.000 2.549 415 L HA -0.161 4.177 4.340 -0.004 0.000 0.230 415 L C 1.848 178.908 176.870 0.316 0.000 1.162 415 L CA 1.081 56.037 54.840 0.195 0.000 0.834 415 L CB -0.062 42.078 42.059 0.135 0.000 0.947 415 L HN 0.164 nan 8.230 nan 0.000 0.452 416 Y N -1.658 118.750 120.300 0.180 0.000 2.472 416 Y HA 0.138 4.686 4.550 -0.003 0.000 0.288 416 Y C 1.764 177.759 175.900 0.159 0.000 1.154 416 Y CA 0.433 58.657 58.100 0.207 0.000 1.238 416 Y CB -0.129 38.429 38.460 0.164 0.000 1.287 416 Y HN -0.070 nan 8.280 nan 0.000 0.524 417 L N 1.223 122.506 121.223 0.100 0.000 2.651 417 L HA -0.138 4.200 4.340 -0.004 0.000 0.236 417 L C 1.574 178.407 176.870 -0.062 0.000 1.173 417 L CA 1.586 56.402 54.840 -0.039 0.000 0.843 417 L CB -0.539 41.585 42.059 0.108 0.000 0.964 417 L HN 0.543 nan 8.230 nan 0.000 0.454 418 S N -3.874 111.820 115.700 -0.011 0.000 3.019 418 S HA -0.070 4.398 4.470 -0.004 0.000 0.258 418 S C 1.179 175.814 174.600 0.058 0.000 1.082 418 S CA -0.569 57.648 58.200 0.029 0.000 0.836 418 S CB -0.471 62.784 63.200 0.091 0.000 0.834 418 S HN 0.412 nan 8.310 nan 0.000 0.457 419 W N 2.342 123.617 121.300 -0.043 0.000 2.770 419 W HA 0.400 5.058 4.660 -0.003 0.000 0.256 419 W C 1.414 177.889 176.519 -0.074 0.000 1.291 419 W CA 0.655 57.985 57.345 -0.026 0.000 1.396 419 W CB 0.370 29.856 29.460 0.043 0.000 1.114 419 W HN 0.178 nan 8.180 nan 0.000 0.637 420 V N -1.954 117.866 119.914 -0.156 0.000 2.996 420 V HA -0.050 4.068 4.120 -0.004 0.000 0.235 420 V C 1.525 177.414 176.094 -0.342 0.000 1.205 420 V CA 0.956 63.077 62.300 -0.299 0.000 1.225 420 V CB -0.058 31.666 31.823 -0.166 0.000 0.995 420 V HN -0.160 nan 8.190 nan 0.000 0.484 421 V N -0.029 119.611 119.914 -0.457 0.000 2.256 421 V HA -0.108 4.010 4.120 -0.004 0.000 0.240 421 V C 2.339 178.323 176.094 -0.184 0.000 1.036 421 V CA 2.023 64.137 62.300 -0.310 0.000 1.008 421 V CB -0.296 31.332 31.823 -0.324 0.000 0.648 421 V HN 0.502 nan 8.190 nan 0.000 0.453 422 E N 1.111 121.216 120.200 -0.158 0.000 1.987 422 E HA -0.250 4.098 4.350 -0.004 0.000 0.214 422 E C 2.119 178.647 176.600 -0.120 0.000 1.012 422 E CA 1.982 58.318 56.400 -0.107 0.000 0.881 422 E CB -0.962 28.700 29.700 -0.063 0.000 0.806 422 E HN 0.413 nan 8.360 nan 0.000 0.516 423 A N 0.284 123.024 122.820 -0.132 0.000 2.214 423 A HA -0.240 4.078 4.320 -0.004 0.000 0.221 423 A C 0.199 177.707 177.584 -0.127 0.000 1.167 423 A CA 1.631 53.579 52.037 -0.149 0.000 0.670 423 A CB -0.512 18.338 19.000 -0.248 0.000 0.797 423 A HN 0.357 nan 8.150 nan 0.000 0.477 424 R N -1.310 119.114 120.500 -0.127 0.000 3.201 424 R HA -0.128 4.210 4.340 -0.004 0.000 0.254 424 R C -0.914 175.366 176.300 -0.033 0.000 0.978 424 R CA 0.806 56.877 56.100 -0.048 0.000 0.661 424 R CB -2.033 28.305 30.300 0.064 0.000 1.170 424 R HN 0.724 nan 8.270 nan 0.000 0.430 425 R N 2.512 122.919 120.500 -0.156 0.000 2.220 425 R HA 0.099 4.436 4.340 -0.004 0.000 0.340 425 R C 1.123 177.373 176.300 -0.083 0.000 1.076 425 R CA -0.505 55.475 56.100 -0.199 0.000 0.920 425 R CB 0.637 30.650 30.300 -0.479 0.000 1.062 425 R HN 0.321 nan 8.270 nan 0.000 0.469 426 H N 1.890 120.892 119.070 -0.113 0.000 2.639 426 H HA -0.019 4.535 4.556 -0.003 0.000 0.373 426 H C 1.349 176.639 175.328 -0.064 0.000 1.372 426 H CA -0.701 55.304 56.048 -0.071 0.000 1.448 426 H CB 0.686 30.409 29.762 -0.065 0.000 1.544 426 H HN 0.427 nan 8.280 nan 0.000 0.615 427 I N 0.635 121.198 120.570 -0.011 0.000 2.113 427 I HA -0.301 3.866 4.170 -0.004 0.000 0.242 427 I C 2.351 178.370 176.117 -0.164 0.000 1.064 427 I CA 1.359 62.624 61.300 -0.058 0.000 1.320 427 I CB -0.969 37.028 38.000 -0.006 0.000 1.028 427 I HN 0.624 nan 8.210 nan 0.000 0.406 428 L N 1.243 122.341 121.223 -0.208 0.000 2.021 428 L HA -0.216 4.122 4.340 -0.004 0.000 0.215 428 L C 2.518 179.172 176.870 -0.360 0.000 1.074 428 L CA 2.533 57.232 54.840 -0.235 0.000 0.760 428 L CB -1.495 40.501 42.059 -0.104 0.000 0.889 428 L HN 0.363 nan 8.230 nan 0.000 0.433 429 A N -0.112 122.288 122.820 -0.700 0.000 1.873 429 A HA -0.256 4.062 4.320 -0.004 0.000 0.218 429 A C 2.288 179.688 177.584 -0.308 0.000 1.193 429 A CA 2.443 54.176 52.037 -0.508 0.000 0.629 429 A CB -1.076 17.565 19.000 -0.598 0.000 0.826 429 A HN 0.558 nan 8.150 nan 0.000 0.447 430 I N -0.359 120.054 120.570 -0.262 0.000 2.423 430 I HA -0.247 3.921 4.170 -0.004 0.000 0.254 430 I C 2.118 178.220 176.117 -0.024 0.000 1.151 430 I CA 0.969 62.191 61.300 -0.131 0.000 1.421 430 I CB -0.289 37.718 38.000 0.012 0.000 1.079 430 I HN 0.303 nan 8.210 nan 0.000 0.431 431 L N -0.247 120.950 121.223 -0.042 0.000 2.313 431 L HA -0.145 4.193 4.340 -0.004 0.000 0.214 431 L C 2.325 179.194 176.870 -0.003 0.000 1.119 431 L CA 1.014 55.858 54.840 0.006 0.000 0.809 431 L CB -0.338 41.705 42.059 -0.027 0.000 0.933 431 L HN 0.321 nan 8.230 nan 0.000 0.449 432 Q N -0.749 119.016 119.800 -0.058 0.000 2.339 432 Q HA -0.071 4.267 4.340 -0.004 0.000 0.205 432 Q C 1.033 177.008 176.000 -0.041 0.000 0.925 432 Q CA 0.612 56.386 55.803 -0.048 0.000 0.898 432 Q CB 0.330 29.024 28.738 -0.075 0.000 1.013 432 Q HN 0.352 nan 8.270 nan 0.000 0.504 433 D N -0.709 119.633 120.400 -0.097 0.000 2.349 433 D HA -0.027 4.611 4.640 -0.004 0.000 0.215 433 D C -0.557 175.648 176.300 -0.160 0.000 1.016 433 D CA 0.687 54.614 54.000 -0.122 0.000 0.870 433 D CB 0.396 41.146 40.800 -0.084 0.000 0.917 433 D HN 0.131 nan 8.370 nan 0.000 0.524 434 Y N 0.392 120.718 120.300 0.044 0.000 2.787 434 Y HA 0.235 4.783 4.550 -0.003 0.000 0.352 434 Y C -1.658 174.251 175.900 0.015 0.000 1.027 434 Y CA -3.152 54.959 58.100 0.019 0.000 1.219 434 Y CB 1.330 39.806 38.460 0.026 0.000 1.110 434 Y HN -0.131 nan 8.280 nan 0.000 0.614 435 P HA -0.173 nan 4.420 nan 0.000 0.218 435 P C 1.020 178.365 177.300 0.075 0.000 1.146 435 P CA 1.709 64.861 63.100 0.086 0.000 0.813 435 P CB 0.380 32.117 31.700 0.063 0.000 0.778 436 S N -1.805 113.944 115.700 0.082 0.000 2.556 436 S HA 0.116 4.584 4.470 -0.004 0.000 0.216 436 S C 0.826 175.463 174.600 0.062 0.000 0.970 436 S CA -0.450 57.783 58.200 0.054 0.000 0.912 436 S CB -0.811 62.408 63.200 0.032 0.000 0.790 436 S HN -0.016 nan 8.310 nan 0.000 0.504 437 L N 3.762 125.040 121.223 0.092 0.000 2.387 437 L HA 0.472 4.810 4.340 -0.004 0.000 0.267 437 L C -0.578 176.336 176.870 0.074 0.000 1.197 437 L CA -0.086 54.813 54.840 0.099 0.000 1.070 437 L CB -0.447 41.710 42.059 0.163 0.000 1.349 437 L HN 0.082 nan 8.230 nan 0.000 0.422 438 R N 5.456 125.995 120.500 0.066 0.000 2.371 438 R HA 0.550 4.888 4.340 -0.004 0.000 0.312 438 R C -2.660 173.611 176.300 -0.047 0.000 0.980 438 R CA -1.548 54.558 56.100 0.010 0.000 0.867 438 R CB 1.396 31.706 30.300 0.018 0.000 1.163 438 R HN 0.358 nan 8.270 nan 0.000 0.492 439 P HA 0.403 nan 4.420 nan 0.000 0.285 439 P C -2.670 174.403 177.300 -0.379 0.000 1.280 439 P CA -2.054 60.645 63.100 -0.667 0.000 0.862 439 P CB 1.060 32.305 31.700 -0.758 0.000 1.153 440 P HA 0.034 nan 4.420 nan 0.000 0.270 440 P C 1.314 178.541 177.300 -0.121 0.000 1.242 440 P CA -0.184 62.840 63.100 -0.127 0.000 0.768 440 P CB 0.386 32.081 31.700 -0.008 0.000 0.820 441 I N 4.308 124.778 120.570 -0.168 0.000 2.438 441 I HA -0.378 3.789 4.170 -0.004 0.000 0.241 441 I C 1.526 177.559 176.117 -0.140 0.000 0.951 441 I CA 2.646 63.797 61.300 -0.250 0.000 1.271 441 I CB -0.494 37.188 38.000 -0.530 0.000 0.971 441 I HN 0.502 nan 8.210 nan 0.000 0.417 442 D N -1.688 118.718 120.400 0.010 0.000 2.305 442 D HA -0.223 4.415 4.640 -0.004 0.000 0.206 442 D C 2.026 178.463 176.300 0.228 0.000 0.974 442 D CA 1.159 55.304 54.000 0.241 0.000 0.871 442 D CB -1.025 40.010 40.800 0.391 0.000 0.947 442 D HN 0.770 nan 8.370 nan 0.000 0.516 443 H N -0.270 118.825 119.070 0.042 0.000 2.567 443 H HA -0.014 4.540 4.556 -0.004 0.000 0.276 443 H C 1.696 177.051 175.328 0.045 0.000 1.016 443 H CA -0.143 55.939 56.048 0.057 0.000 1.186 443 H CB 0.368 30.143 29.762 0.022 0.000 1.351 443 H HN 0.056 nan 8.280 nan 0.000 0.605 444 L N -0.253 121.004 121.223 0.056 0.000 2.189 444 L HA -0.033 4.304 4.340 -0.004 0.000 0.199 444 L C 2.285 179.197 176.870 0.069 0.000 1.074 444 L CA 1.000 55.833 54.840 -0.012 0.000 0.783 444 L CB -0.781 41.249 42.059 -0.048 0.000 0.955 444 L HN 0.325 nan 8.230 nan 0.000 0.460 445 C N -0.059 119.321 119.300 0.134 0.000 2.409 445 C HA -0.140 4.318 4.460 -0.004 0.000 0.288 445 C C 2.620 177.752 174.990 0.237 0.000 1.395 445 C CA 0.987 60.114 59.018 0.180 0.000 1.792 445 C CB -1.136 26.805 27.740 0.334 0.000 1.847 445 C HN 0.600 nan 8.230 nan 0.000 0.534 446 E N 0.371 120.709 120.200 0.231 0.000 2.140 446 E HA -0.014 4.334 4.350 -0.004 0.000 0.191 446 E C 1.873 178.602 176.600 0.215 0.000 0.973 446 E CA 0.590 57.138 56.400 0.247 0.000 0.829 446 E CB 0.051 29.952 29.700 0.336 0.000 0.781 446 E HN 0.634 nan 8.360 nan 0.000 0.466 447 L N 0.858 122.172 121.223 0.152 0.000 2.341 447 L HA 0.127 4.465 4.340 -0.004 0.000 0.214 447 L C 0.906 177.822 176.870 0.077 0.000 1.115 447 L CA 0.026 54.926 54.840 0.100 0.000 0.820 447 L CB 0.079 42.150 42.059 0.020 0.000 0.944 447 L HN 0.062 nan 8.230 nan 0.000 0.452 448 L N 1.711 122.970 121.223 0.060 0.000 2.371 448 L HA 0.245 4.583 4.340 -0.004 0.000 0.272 448 L C -1.731 175.161 176.870 0.036 0.000 1.124 448 L CA -1.882 52.979 54.840 0.035 0.000 0.816 448 L CB 0.440 42.500 42.059 0.002 0.000 1.129 448 L HN -0.130 nan 8.230 nan 0.000 0.448 449 P HA 0.081 nan 4.420 nan 0.000 0.271 449 P C -0.669 176.641 177.300 0.017 0.000 1.233 449 P CA -0.526 62.598 63.100 0.039 0.000 0.789 449 P CB 0.609 32.335 31.700 0.043 0.000 0.951 450 R N 0.440 120.959 120.500 0.032 0.000 2.679 450 R HA 0.198 4.536 4.340 -0.004 0.000 0.269 450 R C 0.060 176.379 176.300 0.031 0.000 1.076 450 R CA -0.928 55.187 56.100 0.026 0.000 1.160 450 R CB -0.521 29.813 30.300 0.057 0.000 1.054 450 R HN 0.429 nan 8.270 nan 0.000 0.507 451 L N 4.324 125.570 121.223 0.039 0.000 2.448 451 L HA 0.045 4.383 4.340 -0.004 0.000 0.278 451 L C 0.082 177.004 176.870 0.088 0.000 1.201 451 L CA 0.396 55.258 54.840 0.037 0.000 1.036 451 L CB -0.270 41.801 42.059 0.021 0.000 1.325 451 L HN 0.290 nan 8.230 nan 0.000 0.441 452 Q N 2.438 122.277 119.800 0.064 0.000 2.414 452 Q HA 0.215 4.553 4.340 -0.004 0.000 0.288 452 Q C 0.068 176.090 176.000 0.035 0.000 1.086 452 Q CA 0.528 56.374 55.803 0.071 0.000 0.943 452 Q CB 0.666 29.430 28.738 0.044 0.000 1.282 452 Q HN 0.759 nan 8.270 nan 0.000 0.438 453 A N 2.472 125.281 122.820 -0.019 0.000 2.286 453 A HA 0.567 4.885 4.320 -0.004 0.000 0.286 453 A C -0.230 177.180 177.584 -0.291 0.000 1.097 453 A CA -0.413 51.478 52.037 -0.243 0.000 0.821 453 A CB 0.590 19.240 19.000 -0.584 0.000 1.076 453 A HN 0.542 nan 8.150 nan 0.000 0.490 454 R N -0.373 119.913 120.500 -0.356 0.000 2.532 454 R HA 0.574 4.912 4.340 -0.004 0.000 0.295 454 R C -1.630 174.261 176.300 -0.682 0.000 0.968 454 R CA -0.158 55.710 56.100 -0.386 0.000 0.916 454 R CB 0.837 31.010 30.300 -0.211 0.000 1.124 454 R HN 0.689 nan 8.270 nan 0.000 0.463 455 Y N 1.390 121.269 120.300 -0.700 0.000 2.457 455 Y HA 0.483 5.031 4.550 -0.004 0.000 0.333 455 Y C -0.657 174.555 175.900 -1.147 0.000 1.119 455 Y CA -0.286 57.380 58.100 -0.723 0.000 1.143 455 Y CB 1.452 39.564 38.460 -0.581 0.000 1.230 455 Y HN 0.420 nan 8.280 nan 0.000 0.469 456 Y N -0.327 119.903 120.300 -0.117 0.000 2.457 456 Y HA 0.347 4.895 4.550 -0.003 0.000 0.343 456 Y C -0.217 175.623 175.900 -0.100 0.000 0.994 456 Y CA -1.356 56.629 58.100 -0.192 0.000 1.031 456 Y CB 2.097 40.440 38.460 -0.195 0.000 1.246 456 Y HN 0.416 nan 8.280 nan 0.000 0.449 457 S N 3.842 119.533 115.700 -0.015 0.000 2.510 457 S HA 0.360 4.828 4.470 -0.004 0.000 0.279 457 S C 0.052 174.598 174.600 -0.090 0.000 1.284 457 S CA -0.441 57.731 58.200 -0.048 0.000 1.059 457 S CB -0.133 63.051 63.200 -0.028 0.000 0.901 457 S HN 0.394 nan 8.310 nan 0.000 0.491 458 I N 2.882 123.360 120.570 -0.154 0.000 2.452 458 I HA 0.182 4.350 4.170 -0.004 0.000 0.287 458 I C 0.609 176.634 176.117 -0.154 0.000 1.079 458 I CA -0.254 60.958 61.300 -0.148 0.000 1.387 458 I CB 0.681 38.592 38.000 -0.148 0.000 1.404 458 I HN 0.629 nan 8.210 nan 0.000 0.522 459 A N 6.007 128.750 122.820 -0.128 0.000 2.969 459 A HA 0.614 4.932 4.320 -0.004 0.000 0.328 459 A C 0.041 177.570 177.584 -0.090 0.000 1.355 459 A CA -0.139 51.825 52.037 -0.121 0.000 1.018 459 A CB -0.079 18.851 19.000 -0.117 0.000 1.159 459 A HN 0.783 nan 8.150 nan 0.000 0.505 460 S N -0.476 115.179 115.700 -0.075 0.000 2.710 460 S HA 0.527 4.995 4.470 -0.004 0.000 0.274 460 S C -0.857 173.778 174.600 0.057 0.000 1.029 460 S CA -0.070 58.081 58.200 -0.081 0.000 0.864 460 S CB 0.505 63.464 63.200 -0.402 0.000 1.103 460 S HN 1.282 nan 8.310 nan 0.000 0.460 461 S N 0.520 116.260 115.700 0.068 0.000 2.482 461 S HA 0.621 5.089 4.470 -0.004 0.000 0.303 461 S C 1.323 175.841 174.600 -0.136 0.000 1.091 461 S CA 0.052 58.227 58.200 -0.042 0.000 1.057 461 S CB 1.328 64.486 63.200 -0.070 0.000 1.031 461 S HN 1.613 nan 8.310 nan 0.000 0.485 462 S N 4.900 120.314 115.700 -0.476 0.000 2.399 462 S HA -0.100 4.368 4.470 -0.004 0.000 0.231 462 S C 1.626 175.998 174.600 -0.379 0.000 1.022 462 S CA 0.564 58.435 58.200 -0.548 0.000 0.983 462 S CB -0.370 62.355 63.200 -0.791 0.000 0.803 462 S HN 0.741 nan 8.310 nan 0.000 0.480 463 K N 1.216 121.302 120.400 -0.522 0.000 2.063 463 K HA -0.005 4.312 4.320 -0.004 0.000 0.208 463 K C 2.246 178.444 176.600 -0.671 0.000 1.048 463 K CA 1.341 57.102 56.287 -0.877 0.000 0.928 463 K CB -1.019 30.615 32.500 -1.444 0.000 0.713 463 K HN 0.440 nan 8.250 nan 0.000 0.442 464 V N 0.345 120.032 119.914 -0.378 0.000 2.331 464 V HA -0.125 3.992 4.120 -0.004 0.000 0.242 464 V C 0.242 176.164 176.094 -0.286 0.000 1.034 464 V CA 1.185 63.349 62.300 -0.226 0.000 1.027 464 V CB -0.457 31.325 31.823 -0.069 0.000 0.667 464 V HN 0.293 nan 8.190 nan 0.000 0.457 465 H N 0.646 119.671 119.070 -0.075 0.000 2.645 465 H HA 0.302 4.856 4.556 -0.004 0.000 0.257 465 H C -1.993 173.347 175.328 0.020 0.000 1.269 465 H CA -1.992 54.041 56.048 -0.025 0.000 1.409 465 H CB 0.708 30.415 29.762 -0.092 0.000 1.434 465 H HN 0.180 nan 8.280 nan 0.000 0.505 466 P HA -0.033 nan 4.420 nan 0.000 0.231 466 P C 0.052 177.447 177.300 0.159 0.000 1.168 466 P CA 0.631 63.770 63.100 0.066 0.000 0.779 466 P CB 0.624 32.309 31.700 -0.024 0.000 0.844 467 N N -0.525 118.267 118.700 0.152 0.000 2.389 467 N HA 0.176 4.914 4.740 -0.004 0.000 0.260 467 N C -0.723 174.879 175.510 0.153 0.000 1.191 467 N CA -0.000 53.135 53.050 0.142 0.000 0.885 467 N CB 0.376 38.927 38.487 0.107 0.000 1.162 467 N HN -0.069 nan 8.380 nan 0.000 0.512 468 S N -0.684 115.117 115.700 0.169 0.000 2.560 468 S HA 0.406 4.874 4.470 -0.004 0.000 0.283 468 S C -1.630 172.960 174.600 -0.017 0.000 1.141 468 S CA -0.587 57.683 58.200 0.117 0.000 0.902 468 S CB 0.603 63.930 63.200 0.211 0.000 1.104 468 S HN -0.165 nan 8.310 nan 0.000 0.454 469 V N 5.314 125.174 119.914 -0.089 0.000 2.483 469 V HA 0.543 4.660 4.120 -0.004 0.000 0.295 469 V C -0.400 175.704 176.094 0.017 0.000 1.035 469 V CA -0.558 61.569 62.300 -0.289 0.000 0.896 469 V CB 1.454 33.041 31.823 -0.393 0.000 0.986 469 V HN 0.937 nan 8.190 nan 0.000 0.447 470 H N 4.524 123.445 119.070 -0.248 0.000 2.466 470 H HA 0.583 5.138 4.556 -0.003 0.000 0.338 470 H C -0.824 174.327 175.328 -0.295 0.000 1.091 470 H CA -0.756 55.150 56.048 -0.237 0.000 1.207 470 H CB 2.112 31.748 29.762 -0.211 0.000 1.466 470 H HN 0.458 nan 8.280 nan 0.000 0.493 471 I N 2.893 123.316 120.570 -0.245 0.000 2.378 471 I HA 0.122 4.289 4.170 -0.004 0.000 0.291 471 I C -0.310 175.603 176.117 -0.340 0.000 0.992 471 I CA -0.591 60.544 61.300 -0.274 0.000 1.154 471 I CB 1.513 39.312 38.000 -0.335 0.000 1.315 471 I HN 0.553 nan 8.210 nan 0.000 0.448 472 C N 7.318 126.499 119.300 -0.198 0.000 2.258 472 C HA 0.875 5.333 4.460 -0.004 0.000 0.321 472 C C 0.167 175.139 174.990 -0.031 0.000 1.168 472 C CA -0.075 58.895 59.018 -0.079 0.000 1.531 472 C CB -0.861 26.955 27.740 0.127 0.000 2.095 472 C HN 0.854 nan 8.230 nan 0.000 0.449 473 A N 4.482 127.247 122.820 -0.092 0.000 2.515 473 A HA 0.783 5.100 4.320 -0.004 0.000 0.296 473 A C -0.998 176.570 177.584 -0.026 0.000 1.094 473 A CA -0.457 51.547 52.037 -0.055 0.000 0.718 473 A CB 1.489 20.356 19.000 -0.223 0.000 1.307 473 A HN 1.489 nan 8.150 nan 0.000 0.408 474 V N 1.393 121.336 119.914 0.048 0.000 2.439 474 V HA 0.681 4.799 4.120 -0.004 0.000 0.282 474 V C 0.656 176.789 176.094 0.064 0.000 1.039 474 V CA 0.071 62.405 62.300 0.057 0.000 0.913 474 V CB 0.969 32.857 31.823 0.108 0.000 0.983 474 V HN 1.726 nan 8.190 nan 0.000 0.460 475 A N 5.965 128.827 122.820 0.071 0.000 2.407 475 A HA 0.618 4.936 4.320 -0.004 0.000 0.248 475 A C -0.304 177.337 177.584 0.096 0.000 1.082 475 A CA -0.196 51.897 52.037 0.094 0.000 0.785 475 A CB 0.629 19.721 19.000 0.155 0.000 1.020 475 A HN 1.088 nan 8.150 nan 0.000 0.489 476 V N 1.799 121.762 119.914 0.082 0.000 2.495 476 V HA 0.705 4.823 4.120 -0.004 0.000 0.298 476 V C -0.138 175.973 176.094 0.028 0.000 1.031 476 V CA -0.275 62.081 62.300 0.093 0.000 0.871 476 V CB 1.316 33.206 31.823 0.112 0.000 0.988 476 V HN 1.055 nan 8.190 nan 0.000 0.432 477 E N 4.280 124.500 120.200 0.034 0.000 2.748 477 E HA 0.459 4.807 4.350 -0.004 0.000 0.320 477 E C -2.085 174.509 176.600 -0.010 0.000 0.996 477 E CA -0.562 55.774 56.400 -0.106 0.000 0.835 477 E CB 1.551 31.213 29.700 -0.063 0.000 1.265 477 E HN 0.720 nan 8.360 nan 0.000 0.420 478 Y N 0.482 120.771 120.300 -0.017 0.000 2.705 478 Y HA 0.570 5.117 4.550 -0.005 0.000 0.332 478 Y C -1.047 174.840 175.900 -0.022 0.000 1.221 478 Y CA -1.141 56.951 58.100 -0.013 0.000 1.059 478 Y CB 1.260 39.714 38.460 -0.010 0.000 1.298 478 Y HN 0.200 nan 8.280 nan 0.000 0.459 479 E N 1.632 121.998 120.200 0.275 0.000 2.173 479 E HA 0.532 4.880 4.350 -0.004 0.000 0.249 479 E C -0.659 176.080 176.600 0.233 0.000 0.923 479 E CA -0.622 55.878 56.400 0.166 0.000 0.754 479 E CB 1.432 31.181 29.700 0.082 0.000 1.177 479 E HN 0.787 nan 8.360 nan 0.000 0.430 480 A N 2.690 125.704 122.820 0.322 0.000 2.425 480 A HA 0.034 4.351 4.320 -0.004 0.000 0.242 480 A C 0.972 178.592 177.584 0.061 0.000 1.077 480 A CA 0.006 52.167 52.037 0.206 0.000 0.781 480 A CB 0.382 19.547 19.000 0.274 0.000 1.020 480 A HN 0.562 nan 8.150 nan 0.000 0.494 481 K N 0.835 121.237 120.400 0.003 0.000 2.585 481 K HA -0.078 4.239 4.320 -0.004 0.000 0.194 481 K C 1.419 177.992 176.600 -0.046 0.000 1.037 481 K CA 1.135 57.413 56.287 -0.014 0.000 0.964 481 K CB -0.145 32.342 32.500 -0.022 0.000 0.787 481 K HN 0.762 nan 8.250 nan 0.000 0.488 482 S N -0.485 115.172 115.700 -0.071 0.000 2.701 482 S HA 0.087 4.555 4.470 -0.004 0.000 0.220 482 S C 1.366 175.923 174.600 -0.071 0.000 0.954 482 S CA 0.154 58.266 58.200 -0.147 0.000 0.936 482 S CB -0.065 63.030 63.200 -0.176 0.000 0.777 482 S HN 0.417 nan 8.310 nan 0.000 0.518 483 G N 1.923 110.710 108.800 -0.021 0.000 2.166 483 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.260 483 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.260 483 G C 0.073 174.973 174.900 -0.001 0.000 0.986 483 G CA 0.509 45.608 45.100 -0.002 0.000 0.683 483 G HN 0.898 nan 8.290 nan 0.000 0.527 484 R N -1.166 119.335 120.500 0.002 0.000 2.867 484 R HA 0.680 5.018 4.340 -0.004 0.000 0.268 484 R C -0.803 175.486 176.300 -0.019 0.000 1.014 484 R CA -0.922 55.177 56.100 -0.002 0.000 0.946 484 R CB 1.433 31.741 30.300 0.012 0.000 1.208 484 R HN 0.263 nan 8.270 nan 0.000 0.477 485 V N 2.081 121.958 119.914 -0.061 0.000 2.372 485 V HA 0.171 4.289 4.120 -0.004 0.000 0.261 485 V C 0.074 176.012 176.094 -0.261 0.000 1.055 485 V CA -0.468 61.749 62.300 -0.138 0.000 0.930 485 V CB 0.099 31.855 31.823 -0.112 0.000 1.031 485 V HN 0.658 nan 8.190 nan 0.000 0.479 486 N N 4.950 123.363 118.700 -0.477 0.000 2.408 486 N HA 0.301 5.039 4.740 -0.004 0.000 0.257 486 N C -0.246 174.853 175.510 -0.685 0.000 1.064 486 N CA -0.519 52.166 53.050 -0.609 0.000 0.952 486 N CB 1.393 39.492 38.487 -0.646 0.000 1.093 486 N HN 0.562 nan 8.380 nan 0.000 0.490 487 K N 0.746 120.901 120.400 -0.410 0.000 2.090 487 K HA 0.345 4.663 4.320 -0.004 0.000 0.249 487 K C 0.532 176.999 176.600 -0.220 0.000 0.995 487 K CA -0.691 55.425 56.287 -0.284 0.000 0.914 487 K CB 1.098 33.490 32.500 -0.179 0.000 1.057 487 K HN 0.475 nan 8.250 nan 0.000 0.462 488 G N -0.111 108.622 108.800 -0.113 0.000 2.528 488 G HA2 0.287 4.245 3.960 -0.004 0.000 0.289 488 G HA3 0.287 4.245 3.960 -0.004 0.000 0.289 488 G C 0.787 175.678 174.900 -0.016 0.000 1.192 488 G CA -0.687 44.392 45.100 -0.035 0.000 0.921 488 G HN 0.336 nan 8.290 nan 0.000 0.512 489 V N 1.242 121.160 119.914 0.007 0.000 2.339 489 V HA 0.051 4.169 4.120 -0.004 0.000 0.234 489 V C 3.120 179.290 176.094 0.126 0.000 1.053 489 V CA 1.862 64.172 62.300 0.017 0.000 1.042 489 V CB -1.200 30.602 31.823 -0.034 0.000 0.678 489 V HN 0.796 nan 8.190 nan 0.000 0.475 490 A N 1.379 124.291 122.820 0.152 0.000 1.865 490 A HA -0.240 4.078 4.320 -0.004 0.000 0.217 490 A C 2.468 180.226 177.584 0.290 0.000 1.191 490 A CA 3.184 55.412 52.037 0.318 0.000 0.623 490 A CB -1.329 17.846 19.000 0.292 0.000 0.826 490 A HN 0.682 nan 8.150 nan 0.000 0.444 491 T N -2.110 112.550 114.554 0.178 0.000 2.580 491 T HA -0.244 4.104 4.350 -0.004 0.000 0.265 491 T C 2.110 176.847 174.700 0.061 0.000 1.063 491 T CA 2.243 64.391 62.100 0.080 0.000 1.170 491 T CB -1.126 67.787 68.868 0.075 0.000 0.863 491 T HN 0.430 nan 8.240 nan 0.000 0.418 492 S N 0.133 115.878 115.700 0.075 0.000 2.374 492 S HA -0.191 4.276 4.470 -0.004 0.000 0.227 492 S C 1.687 176.333 174.600 0.078 0.000 1.037 492 S CA 1.876 60.105 58.200 0.050 0.000 1.024 492 S CB -0.982 62.233 63.200 0.025 0.000 0.861 492 S HN 0.747 nan 8.310 nan 0.000 0.456 493 W N 1.760 123.033 121.300 -0.045 0.000 2.363 493 W HA -0.010 4.649 4.660 -0.002 0.000 0.296 493 W C 1.730 178.225 176.519 -0.039 0.000 1.212 493 W CA 1.187 58.506 57.345 -0.043 0.000 1.260 493 W CB -0.554 28.887 29.460 -0.032 0.000 1.131 493 W HN 0.294 nan 8.180 nan 0.000 0.530 494 L N 0.267 121.315 121.223 -0.291 0.000 2.005 494 L HA -0.174 4.164 4.340 -0.004 0.000 0.207 494 L C 2.860 179.533 176.870 -0.327 0.000 1.072 494 L CA 1.824 56.360 54.840 -0.508 0.000 0.744 494 L CB -1.166 40.696 42.059 -0.328 0.000 0.895 494 L HN -0.057 nan 8.230 nan 0.000 0.433 495 R N 0.428 120.829 120.500 -0.164 0.000 2.168 495 R HA -0.299 4.039 4.340 -0.004 0.000 0.242 495 R C 2.219 178.443 176.300 -0.127 0.000 1.123 495 R CA 2.290 58.339 56.100 -0.086 0.000 0.928 495 R CB -0.512 29.773 30.300 -0.024 0.000 0.873 495 R HN 0.391 nan 8.270 nan 0.000 0.434 496 A N 1.235 123.974 122.820 -0.136 0.000 2.093 496 A HA -0.135 4.183 4.320 -0.004 0.000 0.222 496 A C 0.466 177.952 177.584 -0.164 0.000 1.162 496 A CA 1.233 53.193 52.037 -0.128 0.000 0.655 496 A CB -0.316 18.630 19.000 -0.091 0.000 0.805 496 A HN 0.194 nan 8.150 nan 0.000 0.461 497 K N 1.913 122.160 120.400 -0.255 0.000 2.378 497 K HA 0.148 4.465 4.320 -0.004 0.000 0.288 497 K C -0.067 176.430 176.600 -0.171 0.000 1.057 497 K CA 0.241 56.377 56.287 -0.252 0.000 0.971 497 K CB 0.294 32.565 32.500 -0.382 0.000 0.975 497 K HN 0.799 nan 8.250 nan 0.000 0.475 498 E N 3.421 123.546 120.200 -0.126 0.000 2.212 498 E HA 0.480 4.827 4.350 -0.004 0.000 0.268 498 E C -2.365 174.184 176.600 -0.085 0.000 0.902 498 E CA -2.206 54.137 56.400 -0.095 0.000 0.779 498 E CB 0.845 30.500 29.700 -0.074 0.000 1.172 498 E HN 0.120 nan 8.360 nan 0.000 0.409 507 A N 2.988 125.779 122.820 -0.049 0.000 2.527 507 A HA 0.557 4.875 4.320 -0.004 0.000 0.313 507 A C -0.104 177.430 177.584 -0.083 0.000 1.410 507 A CA -0.216 51.778 52.037 -0.071 0.000 1.060 507 A CB -0.003 18.934 19.000 -0.104 0.000 1.137 507 A HN 0.435 nan 8.150 nan 0.000 0.542 508 L N 2.236 123.436 121.223 -0.038 0.000 2.360 508 L HA 0.643 4.981 4.340 -0.004 0.000 0.271 508 L C -0.548 176.335 176.870 0.022 0.000 1.057 508 L CA -0.873 53.949 54.840 -0.029 0.000 0.803 508 L CB 1.785 43.856 42.059 0.020 0.000 1.207 508 L HN 0.312 nan 8.230 nan 0.000 0.445 509 V N 2.403 122.315 119.914 -0.003 0.000 2.462 509 V HA 0.263 4.381 4.120 -0.004 0.000 0.288 509 V C -2.440 173.738 176.094 0.141 0.000 1.020 509 V CA -1.426 60.952 62.300 0.131 0.000 0.857 509 V CB 1.906 33.693 31.823 -0.060 0.000 1.013 509 V HN 0.581 nan 8.190 nan 0.000 0.431 510 P HA 0.434 nan 4.420 nan 0.000 0.275 510 P C -0.691 176.800 177.300 0.319 0.000 1.276 510 P CA -0.134 63.121 63.100 0.259 0.000 0.782 510 P CB 0.537 32.512 31.700 0.458 0.000 0.851 511 M N 3.139 122.869 119.600 0.217 0.000 2.721 511 M HA 0.808 5.286 4.480 -0.004 0.000 0.271 511 M C -1.410 175.102 176.300 0.353 0.000 1.259 511 M CA -1.163 54.269 55.300 0.221 0.000 0.835 511 M CB 1.352 33.973 32.600 0.035 0.000 1.689 511 M HN 0.125 nan 8.290 nan 0.000 0.470 512 F N -1.575 118.414 119.950 0.065 0.000 2.726 512 F HA 0.994 5.520 4.527 -0.003 0.000 0.324 512 F C -1.661 174.188 175.800 0.082 0.000 1.140 512 F CA -1.579 56.491 58.000 0.117 0.000 0.964 512 F CB 0.633 39.727 39.000 0.157 0.000 1.399 512 F HN 0.510 nan 8.300 nan 0.000 0.491 513 V N 1.177 121.184 119.914 0.155 0.000 2.667 513 V HA 0.643 4.761 4.120 -0.004 0.000 0.308 513 V C -0.762 175.427 176.094 0.159 0.000 1.048 513 V CA -0.902 61.425 62.300 0.045 0.000 0.928 513 V CB 1.863 33.757 31.823 0.118 0.000 1.004 513 V HN 0.849 nan 8.190 nan 0.000 0.444 514 R N 3.000 123.575 120.500 0.125 0.000 2.468 514 R HA 0.391 4.729 4.340 -0.004 0.000 0.302 514 R C -0.397 176.012 176.300 0.183 0.000 1.041 514 R CA -0.649 55.580 56.100 0.215 0.000 0.899 514 R CB 0.987 31.445 30.300 0.264 0.000 1.167 514 R HN 0.722 nan 8.270 nan 0.000 0.483 515 K N 1.487 121.980 120.400 0.155 0.000 2.455 515 K HA 0.004 4.322 4.320 -0.004 0.000 0.269 515 K C 0.101 176.772 176.600 0.119 0.000 0.972 515 K CA 0.835 57.192 56.287 0.117 0.000 0.938 515 K CB 0.542 33.103 32.500 0.101 0.000 0.931 515 K HN 0.752 nan 8.250 nan 0.000 0.507 516 S N 0.227 115.977 115.700 0.083 0.000 2.851 516 S HA 0.243 4.711 4.470 -0.004 0.000 0.313 516 S C -0.140 174.515 174.600 0.091 0.000 1.163 516 S CA -0.914 57.341 58.200 0.093 0.000 0.850 516 S CB 1.551 64.761 63.200 0.016 0.000 1.245 516 S HN 0.623 nan 8.310 nan 0.000 0.558 517 Q N -0.586 119.284 119.800 0.116 0.000 2.139 517 Q HA 0.370 4.708 4.340 -0.004 0.000 0.219 517 Q C -1.213 174.852 176.000 0.108 0.000 0.805 517 Q CA -0.146 55.715 55.803 0.097 0.000 1.024 517 Q CB 0.538 29.322 28.738 0.076 0.000 1.163 517 Q HN 0.612 nan 8.270 nan 0.000 0.485 518 F N 2.735 122.665 119.950 -0.034 0.000 2.451 518 F HA 0.276 4.801 4.527 -0.004 0.000 0.356 518 F C -0.167 175.631 175.800 -0.003 0.000 1.178 518 F CA -0.403 57.551 58.000 -0.077 0.000 1.210 518 F CB 0.054 38.979 39.000 -0.125 0.000 1.504 518 F HN -0.158 nan 8.300 nan 0.000 0.598 519 R N 3.735 124.211 120.500 -0.040 0.000 3.018 519 R HA 0.567 4.905 4.340 -0.004 0.000 0.243 519 R C -1.050 175.242 176.300 -0.013 0.000 1.315 519 R CA -1.174 54.985 56.100 0.098 0.000 1.039 519 R CB 0.975 31.331 30.300 0.094 0.000 1.315 519 R HN 0.511 nan 8.270 nan 0.000 0.492 520 L N 1.581 122.821 121.223 0.028 0.000 2.399 520 L HA 0.343 4.681 4.340 -0.004 0.000 0.265 520 L C -1.064 175.798 176.870 -0.013 0.000 1.089 520 L CA -1.750 53.043 54.840 -0.079 0.000 0.802 520 L CB 0.881 42.856 42.059 -0.138 0.000 1.180 520 L HN 0.319 nan 8.230 nan 0.000 0.454 521 P HA -0.206 nan 4.420 nan 0.000 0.223 521 P C 0.558 177.891 177.300 0.054 0.000 1.140 521 P CA 1.036 63.992 63.100 -0.240 0.000 0.783 521 P CB 0.041 31.430 31.700 -0.518 0.000 0.759 522 F N -2.130 117.760 119.950 -0.100 0.000 2.544 522 F HA -0.317 4.208 4.527 -0.004 0.000 0.702 522 F C -0.255 175.506 175.800 -0.064 0.000 0.487 522 F CA 1.382 59.348 58.000 -0.056 0.000 0.774 522 F CB -1.112 37.865 39.000 -0.038 0.000 1.639 522 F HN -0.228 nan 8.300 nan 0.000 0.268 523 K N 2.454 122.944 120.400 0.149 0.000 2.278 523 K HA 0.278 4.595 4.320 -0.004 0.000 0.289 523 K C 1.213 177.757 176.600 -0.093 0.000 1.080 523 K CA 0.536 56.835 56.287 0.021 0.000 0.934 523 K CB 0.747 33.292 32.500 0.075 0.000 1.093 523 K HN 0.499 nan 8.250 nan 0.000 0.459 524 S N 0.783 116.404 115.700 -0.132 0.000 2.469 524 S HA -0.170 4.298 4.470 -0.004 0.000 0.238 524 S C 1.902 176.442 174.600 -0.100 0.000 0.998 524 S CA 1.678 59.809 58.200 -0.116 0.000 0.957 524 S CB -0.348 62.788 63.200 -0.107 0.000 0.764 524 S HN 0.713 nan 8.310 nan 0.000 0.514 525 T N -0.064 114.438 114.554 -0.086 0.000 3.023 525 T HA 0.030 4.378 4.350 -0.004 0.000 0.266 525 T C 0.763 175.410 174.700 -0.088 0.000 1.093 525 T CA 0.730 62.786 62.100 -0.073 0.000 1.129 525 T CB -0.912 67.925 68.868 -0.052 0.000 0.899 525 T HN 0.326 nan 8.240 nan 0.000 0.491 526 T N 4.445 118.932 114.554 -0.113 0.000 2.870 526 T HA 0.337 4.685 4.350 -0.004 0.000 0.300 526 T C -2.421 172.171 174.700 -0.180 0.000 0.989 526 T CA -0.819 61.190 62.100 -0.151 0.000 1.139 526 T CB 1.143 69.878 68.868 -0.221 0.000 0.920 526 T HN 0.279 nan 8.240 nan 0.000 0.537 527 P HA 0.304 nan 4.420 nan 0.000 0.271 527 P C -1.082 176.076 177.300 -0.237 0.000 1.233 527 P CA -0.411 62.587 63.100 -0.169 0.000 0.789 527 P CB 0.558 32.172 31.700 -0.143 0.000 0.951 528 V N 2.626 122.392 119.914 -0.246 0.000 2.612 528 V HA 0.349 4.467 4.120 -0.004 0.000 0.301 528 V C -0.294 175.625 176.094 -0.292 0.000 1.059 528 V CA -0.287 61.804 62.300 -0.348 0.000 0.886 528 V CB 1.599 33.212 31.823 -0.351 0.000 1.007 528 V HN 0.341 nan 8.190 nan 0.000 0.426 529 I N 5.891 126.265 120.570 -0.326 0.000 2.355 529 I HA 0.513 4.681 4.170 -0.004 0.000 0.288 529 I C -0.339 175.662 176.117 -0.194 0.000 0.999 529 I CA -0.300 60.891 61.300 -0.181 0.000 1.163 529 I CB 1.483 39.443 38.000 -0.067 0.000 1.316 529 I HN 0.473 nan 8.210 nan 0.000 0.454 530 M N 6.972 126.452 119.600 -0.201 0.000 2.023 530 M HA 0.429 4.907 4.480 -0.004 0.000 0.325 530 M C -0.909 175.136 176.300 -0.426 0.000 0.963 530 M CA -0.685 54.375 55.300 -0.400 0.000 0.928 530 M CB 1.700 33.862 32.600 -0.729 0.000 1.429 530 M HN 0.177 nan 8.290 nan 0.000 0.404 531 V N 2.302 122.155 119.914 -0.102 0.000 2.465 531 V HA 0.831 4.949 4.120 -0.004 0.000 0.279 531 V C 0.630 176.793 176.094 0.116 0.000 1.045 531 V CA -0.317 62.015 62.300 0.053 0.000 0.938 531 V CB 1.386 33.305 31.823 0.161 0.000 0.986 531 V HN 1.027 nan 8.190 nan 0.000 0.467 532 G N 6.451 115.330 108.800 0.131 0.000 3.411 532 G HA2 0.358 4.316 3.960 -0.004 0.000 0.298 532 G HA3 0.358 4.316 3.960 -0.004 0.000 0.298 532 G C -2.832 172.186 174.900 0.197 0.000 3.379 532 G CA -0.491 44.812 45.100 0.339 0.000 0.608 532 G HN 0.522 nan 8.290 nan 0.000 0.292 533 P HA 0.324 nan 4.420 nan 0.000 0.288 533 P C 1.423 178.624 177.300 -0.164 0.000 1.291 533 P CA 0.931 63.870 63.100 -0.269 0.000 0.766 533 P CB 0.531 32.089 31.700 -0.237 0.000 1.242 534 G N -0.042 108.602 108.800 -0.260 0.000 2.572 534 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.547 534 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.547 534 G C 1.158 176.202 174.900 0.239 0.000 1.354 534 G CA 2.283 47.385 45.100 0.003 0.000 0.935 534 G HN 0.725 nan 8.290 nan 0.000 0.528 535 T N -1.369 113.340 114.554 0.257 0.000 3.155 535 T HA 0.231 4.579 4.350 -0.004 0.000 0.264 535 T C 2.199 177.122 174.700 0.371 0.000 1.160 535 T CA 1.428 63.731 62.100 0.339 0.000 1.075 535 T CB -0.292 68.784 68.868 0.345 0.000 0.921 535 T HN 1.412 nan 8.240 nan 0.000 0.533 536 G N 1.374 110.325 108.800 0.252 0.000 2.559 536 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.216 536 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.216 536 G C 1.217 176.318 174.900 0.335 0.000 1.126 536 G CA 0.419 45.611 45.100 0.154 0.000 0.778 536 G HN 0.587 nan 8.290 nan 0.000 0.543 537 I N 1.119 121.958 120.570 0.449 0.000 2.493 537 I HA 0.061 4.228 4.170 -0.004 0.000 0.254 537 I C 2.806 179.107 176.117 0.307 0.000 1.160 537 I CA 1.086 62.705 61.300 0.531 0.000 1.445 537 I CB -0.164 38.101 38.000 0.442 0.000 1.086 537 I HN 0.168 nan 8.210 nan 0.000 0.433 538 A N 2.336 125.273 122.820 0.195 0.000 1.882 538 A HA -0.237 4.081 4.320 -0.004 0.000 0.220 538 A C 0.271 177.773 177.584 -0.135 0.000 1.253 538 A CA 2.725 54.790 52.037 0.047 0.000 0.664 538 A CB -2.572 16.495 19.000 0.111 0.000 0.838 538 A HN 0.478 nan 8.150 nan 0.000 0.460 539 P HA -0.147 nan 4.420 nan 0.000 0.216 539 P C 1.197 178.154 177.300 -0.572 0.000 1.153 539 P CA 1.301 64.066 63.100 -0.559 0.000 0.848 539 P CB -0.368 30.827 31.700 -0.842 0.000 0.787 540 F N -0.421 119.468 119.950 -0.101 0.000 2.202 540 F HA -0.145 4.380 4.527 -0.005 0.000 0.301 540 F C 2.645 178.467 175.800 0.036 0.000 1.082 540 F CA 0.990 59.037 58.000 0.078 0.000 1.313 540 F CB -1.526 37.612 39.000 0.230 0.000 1.024 540 F HN -0.183 nan 8.300 nan 0.000 0.495 541 M N 0.100 119.750 119.600 0.083 0.000 2.149 541 M HA -0.113 4.364 4.480 -0.004 0.000 0.261 541 M C 2.605 178.915 176.300 0.017 0.000 1.064 541 M CA 1.631 56.924 55.300 -0.012 0.000 1.102 541 M CB -2.048 30.414 32.600 -0.230 0.000 1.369 541 M HN 0.270 nan 8.290 nan 0.000 0.408 542 G N -0.760 108.014 108.800 -0.043 0.000 2.421 542 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.216 542 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.216 542 G C 1.620 176.582 174.900 0.104 0.000 1.171 542 G CA 0.316 45.403 45.100 -0.021 0.000 0.775 542 G HN 0.378 nan 8.290 nan 0.000 0.543 543 F N 0.662 120.664 119.950 0.087 0.000 2.043 543 F HA -0.139 4.386 4.527 -0.004 0.000 0.297 543 F C 2.757 178.571 175.800 0.024 0.000 1.121 543 F CA 0.717 58.782 58.000 0.109 0.000 1.199 543 F CB -0.211 38.947 39.000 0.263 0.000 0.968 543 F HN 0.059 nan 8.300 nan 0.000 0.478 544 I N 0.067 120.761 120.570 0.207 0.000 2.118 544 I HA -0.389 3.779 4.170 -0.004 0.000 0.241 544 I C 2.433 178.396 176.117 -0.256 0.000 1.070 544 I CA 1.561 62.809 61.300 -0.086 0.000 1.327 544 I CB -0.721 37.173 38.000 -0.176 0.000 1.034 544 I HN 0.303 nan 8.210 nan 0.000 0.405 545 Q N 0.278 119.971 119.800 -0.179 0.000 2.045 545 Q HA -0.308 4.030 4.340 -0.004 0.000 0.206 545 Q C 2.193 178.211 176.000 0.029 0.000 0.991 545 Q CA 2.028 57.776 55.803 -0.092 0.000 0.851 545 Q CB -0.350 28.446 28.738 0.097 0.000 0.911 545 Q HN 0.531 nan 8.270 nan 0.000 0.418 546 E N 0.250 120.490 120.200 0.068 0.000 2.153 546 E HA -0.180 4.167 4.350 -0.004 0.000 0.194 546 E C 2.134 178.823 176.600 0.149 0.000 0.988 546 E CA 0.415 56.878 56.400 0.106 0.000 0.811 546 E CB 0.244 29.987 29.700 0.071 0.000 0.746 546 E HN 0.102 nan 8.360 nan 0.000 0.466 547 R N 0.099 120.638 120.500 0.066 0.000 2.073 547 R HA -0.078 4.259 4.340 -0.004 0.000 0.234 547 R C 2.163 178.475 176.300 0.019 0.000 1.134 547 R CA 1.264 57.376 56.100 0.019 0.000 0.952 547 R CB -0.873 29.404 30.300 -0.038 0.000 0.850 547 R HN 0.230 nan 8.270 nan 0.000 0.433 548 A N -0.283 122.525 122.820 -0.020 0.000 1.858 548 A HA -0.209 4.109 4.320 -0.004 0.000 0.216 548 A C 2.118 179.747 177.584 0.075 0.000 1.190 548 A CA 1.406 53.440 52.037 -0.005 0.000 0.617 548 A CB -1.169 17.795 19.000 -0.060 0.000 0.827 548 A HN 0.579 nan 8.150 nan 0.000 0.443 549 W N 0.638 121.912 121.300 -0.045 0.000 2.308 549 W HA -0.221 4.437 4.660 -0.004 0.000 0.301 549 W C 1.697 178.192 176.519 -0.040 0.000 1.220 549 W CA 2.069 59.396 57.345 -0.030 0.000 1.240 549 W CB -0.216 29.227 29.460 -0.028 0.000 1.142 549 W HN 0.278 nan 8.180 nan 0.000 0.521 550 L N -0.091 121.223 121.223 0.152 0.000 2.141 550 L HA -0.141 4.197 4.340 -0.004 0.000 0.209 550 L C 2.676 179.450 176.870 -0.159 0.000 1.094 550 L CA 1.430 56.254 54.840 -0.026 0.000 0.763 550 L CB -0.727 41.384 42.059 0.087 0.000 0.908 550 L HN -0.045 nan 8.230 nan 0.000 0.437 551 R N 0.377 120.813 120.500 -0.107 0.000 2.055 551 R HA -0.139 4.199 4.340 -0.004 0.000 0.228 551 R C 2.186 178.394 176.300 -0.153 0.000 1.143 551 R CA 1.368 57.405 56.100 -0.105 0.000 0.945 551 R CB -0.056 30.209 30.300 -0.059 0.000 0.841 551 R HN 0.281 nan 8.270 nan 0.000 0.429 552 E N 0.089 120.189 120.200 -0.167 0.000 2.130 552 E HA -0.230 4.118 4.350 -0.004 0.000 0.196 552 E C 1.562 177.984 176.600 -0.297 0.000 0.998 552 E CA 0.989 57.272 56.400 -0.194 0.000 0.806 552 E CB 0.003 29.598 29.700 -0.175 0.000 0.738 552 E HN 0.347 nan 8.360 nan 0.000 0.459 553 Q N -0.702 118.808 119.800 -0.483 0.000 2.373 553 Q HA 0.050 4.388 4.340 -0.004 0.000 0.206 553 Q C 1.096 176.895 176.000 -0.336 0.000 0.942 553 Q CA 0.791 56.262 55.803 -0.553 0.000 0.953 553 Q CB 1.205 29.294 28.738 -1.083 0.000 1.022 553 Q HN 0.471 nan 8.270 nan 0.000 0.502 554 G N 0.745 109.404 108.800 -0.236 0.000 2.604 554 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.205 554 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.205 554 G C 0.201 175.024 174.900 -0.128 0.000 1.186 554 G CA -0.300 44.705 45.100 -0.159 0.000 0.753 554 G HN 0.311 nan 8.290 nan 0.000 0.526 555 K N 1.476 121.794 120.400 -0.137 0.000 2.457 555 K HA 0.283 4.601 4.320 -0.004 0.000 0.269 555 K C 0.285 176.833 176.600 -0.088 0.000 0.969 555 K CA 0.594 56.818 56.287 -0.106 0.000 0.921 555 K CB 0.433 32.867 32.500 -0.110 0.000 0.940 555 K HN 0.448 nan 8.250 nan 0.000 0.517 556 E N 1.505 121.661 120.200 -0.074 0.000 2.134 556 E HA 0.167 4.514 4.350 -0.004 0.000 0.278 556 E C -1.381 175.180 176.600 -0.063 0.000 0.959 556 E CA -0.552 55.811 56.400 -0.061 0.000 0.783 556 E CB 1.134 30.803 29.700 -0.051 0.000 1.095 556 E HN 0.162 nan 8.360 nan 0.000 0.399 557 V N 4.418 124.297 119.914 -0.059 0.000 2.398 557 V HA 0.376 4.494 4.120 -0.004 0.000 0.286 557 V C 0.942 177.002 176.094 -0.058 0.000 1.026 557 V CA -0.378 61.885 62.300 -0.062 0.000 0.868 557 V CB 1.409 33.198 31.823 -0.057 0.000 0.982 557 V HN 0.825 nan 8.190 nan 0.000 0.443 558 G N 3.593 112.351 108.800 -0.070 0.000 2.611 558 G HA2 0.228 4.186 3.960 -0.004 0.000 0.273 558 G HA3 0.228 4.186 3.960 -0.004 0.000 0.273 558 G C -0.052 174.808 174.900 -0.066 0.000 1.305 558 G CA -0.547 44.513 45.100 -0.066 0.000 1.010 558 G HN 0.746 nan 8.290 nan 0.000 0.509 559 E N -0.575 119.590 120.200 -0.058 0.000 2.502 559 E HA 0.108 4.456 4.350 -0.004 0.000 0.261 559 E C -0.434 176.111 176.600 -0.092 0.000 0.974 559 E CA 0.718 57.087 56.400 -0.053 0.000 0.936 559 E CB 0.296 29.980 29.700 -0.026 0.000 0.926 559 E HN 0.184 nan 8.360 nan 0.000 0.459 560 T N 4.147 118.647 114.554 -0.090 0.000 3.327 560 T HA 0.219 4.567 4.350 -0.004 0.000 0.373 560 T C -0.533 174.082 174.700 -0.142 0.000 1.589 560 T CA -0.679 61.350 62.100 -0.117 0.000 1.497 560 T CB -0.075 68.737 68.868 -0.094 0.000 1.032 560 T HN 0.095 nan 8.240 nan 0.000 0.640 561 L N 2.656 123.771 121.223 -0.181 0.000 2.397 561 L HA 0.599 4.937 4.340 -0.004 0.000 0.271 561 L C -0.136 176.529 176.870 -0.342 0.000 1.148 561 L CA -0.516 54.160 54.840 -0.274 0.000 0.825 561 L CB 0.356 42.245 42.059 -0.284 0.000 1.117 561 L HN 0.358 nan 8.230 nan 0.000 0.456 562 L N 3.098 124.053 121.223 -0.448 0.000 2.401 562 L HA 0.515 4.853 4.340 -0.004 0.000 0.266 562 L C -1.607 174.966 176.870 -0.496 0.000 0.991 562 L CA -0.301 54.311 54.840 -0.380 0.000 0.818 562 L CB 1.688 43.625 42.059 -0.203 0.000 1.321 562 L HN 0.389 nan 8.230 nan 0.000 0.413 563 Y N 4.805 125.038 120.300 -0.111 0.000 2.662 563 Y HA 0.349 4.896 4.550 -0.004 0.000 0.358 563 Y C -0.703 175.169 175.900 -0.046 0.000 1.041 563 Y CA -0.625 57.429 58.100 -0.076 0.000 1.184 563 Y CB 0.555 38.961 38.460 -0.090 0.000 1.114 563 Y HN 0.607 nan 8.280 nan 0.000 0.650 564 Y N 0.882 121.162 120.300 -0.033 0.000 2.340 564 Y HA 0.839 5.386 4.550 -0.006 0.000 0.327 564 Y C 0.386 176.201 175.900 -0.142 0.000 1.321 564 Y CA -0.400 57.658 58.100 -0.070 0.000 1.433 564 Y CB 1.416 39.822 38.460 -0.091 0.000 1.373 564 Y HN 0.468 nan 8.280 nan 0.000 0.538 565 G N 0.103 108.226 108.800 -1.127 0.000 2.667 565 G HA2 0.540 4.498 3.960 -0.004 0.000 0.294 565 G HA3 0.540 4.498 3.960 -0.004 0.000 0.294 565 G C -1.687 172.694 174.900 -0.864 0.000 1.467 565 G CA -0.322 44.300 45.100 -0.797 0.000 0.852 565 G HN 1.369 nan 8.290 nan 0.000 0.521 566 C N -0.522 118.483 119.300 -0.493 0.000 3.263 566 C HA 0.676 5.134 4.460 -0.004 0.000 0.369 566 C C 1.147 176.138 174.990 0.001 0.000 1.634 566 C CA -0.754 58.129 59.018 -0.225 0.000 1.143 566 C CB 0.701 28.345 27.740 -0.160 0.000 1.910 566 C HN 0.867 nan 8.230 nan 0.000 0.425 567 R N 1.261 121.815 120.500 0.090 0.000 2.127 567 R HA 0.148 4.485 4.340 -0.004 0.000 0.219 567 R C 0.338 176.772 176.300 0.224 0.000 1.133 567 R CA 1.192 57.372 56.100 0.132 0.000 0.890 567 R CB -0.565 29.802 30.300 0.113 0.000 0.804 567 R HN 0.730 nan 8.270 nan 0.000 0.443 568 R N -0.933 119.715 120.500 0.248 0.000 2.795 568 R HA 0.190 4.528 4.340 -0.004 0.000 0.275 568 R C 0.711 177.143 176.300 0.221 0.000 0.981 568 R CA -0.240 55.972 56.100 0.186 0.000 0.917 568 R CB 1.738 32.081 30.300 0.071 0.000 1.202 568 R HN 0.085 nan 8.270 nan 0.000 0.469 569 S N 0.581 116.169 115.700 -0.187 0.000 2.440 569 S HA -0.154 4.314 4.470 -0.004 0.000 0.238 569 S C 0.981 175.654 174.600 0.122 0.000 1.010 569 S CA 2.066 60.207 58.200 -0.097 0.000 0.972 569 S CB -0.062 62.781 63.200 -0.596 0.000 0.774 569 S HN 0.767 nan 8.310 nan 0.000 0.501 570 D N -1.478 118.954 120.400 0.054 0.000 2.407 570 D HA 0.092 4.730 4.640 -0.004 0.000 0.208 570 D C 1.464 177.821 176.300 0.096 0.000 1.083 570 D CA 0.047 54.081 54.000 0.056 0.000 0.844 570 D CB -0.003 40.802 40.800 0.010 0.000 0.967 570 D HN 0.236 nan 8.370 nan 0.000 0.506 571 E N 1.977 122.261 120.200 0.139 0.000 2.033 571 E HA -0.023 4.325 4.350 -0.004 0.000 0.194 571 E C -0.164 176.535 176.600 0.164 0.000 0.960 571 E CA 1.340 57.821 56.400 0.135 0.000 0.842 571 E CB -0.048 29.728 29.700 0.127 0.000 0.816 571 E HN 0.291 nan 8.360 nan 0.000 0.468 572 D N -0.910 119.619 120.400 0.215 0.000 2.957 572 D HA 0.058 4.696 4.640 -0.004 0.000 0.352 572 D C -0.904 175.593 176.300 0.328 0.000 1.352 572 D CA -0.291 53.839 54.000 0.217 0.000 0.831 572 D CB -0.832 40.065 40.800 0.163 0.000 1.147 572 D HN 0.140 nan 8.370 nan 0.000 0.467 573 Y N 1.637 122.091 120.300 0.256 0.000 2.627 573 Y HA 0.231 4.778 4.550 -0.005 0.000 0.347 573 Y C -0.010 175.998 175.900 0.179 0.000 1.099 573 Y CA -0.984 57.310 58.100 0.323 0.000 1.408 573 Y CB 0.316 38.968 38.460 0.321 0.000 1.247 573 Y HN 0.058 nan 8.280 nan 0.000 0.506 574 L N 6.805 128.261 121.223 0.388 0.000 2.455 574 L HA -0.071 4.267 4.340 -0.004 0.000 0.272 574 L C -0.028 177.023 176.870 0.301 0.000 1.174 574 L CA -0.023 54.954 54.840 0.228 0.000 0.869 574 L CB -0.106 42.138 42.059 0.308 0.000 1.130 574 L HN 0.771 nan 8.230 nan 0.000 0.474 575 Y N 0.960 121.332 120.300 0.119 0.000 3.721 575 Y HA -0.314 4.236 4.550 0.001 0.000 0.218 575 Y C 1.842 177.786 175.900 0.074 0.000 1.188 575 Y CA 0.877 59.026 58.100 0.082 0.000 1.607 575 Y CB -1.582 36.930 38.460 0.086 0.000 1.496 575 Y HN 0.599 nan 8.280 nan 0.000 0.626 576 R N 0.643 121.239 120.500 0.160 0.000 2.094 576 R HA -0.257 4.081 4.340 -0.004 0.000 0.239 576 R C 1.712 177.970 176.300 -0.070 0.000 1.137 576 R CA 2.330 58.368 56.100 -0.104 0.000 0.943 576 R CB -0.016 29.972 30.300 -0.519 0.000 0.850 576 R HN 0.439 nan 8.270 nan 0.000 0.433 577 E N 0.263 120.431 120.200 -0.055 0.000 2.110 577 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 577 E C 1.871 178.439 176.600 -0.054 0.000 0.988 577 E CA 1.524 57.891 56.400 -0.056 0.000 0.804 577 E CB -0.058 29.610 29.700 -0.054 0.000 0.745 577 E HN 0.367 nan 8.360 nan 0.000 0.458 578 E N -0.040 120.159 120.200 -0.002 0.000 2.051 578 E HA -0.095 4.253 4.350 -0.004 0.000 0.192 578 E C 1.986 178.490 176.600 -0.160 0.000 0.991 578 E CA 0.801 57.154 56.400 -0.078 0.000 0.799 578 E CB -0.140 29.656 29.700 0.160 0.000 0.748 578 E HN 0.227 nan 8.360 nan 0.000 0.449 579 L N -0.258 121.010 121.223 0.075 0.000 2.131 579 L HA 0.010 4.348 4.340 -0.004 0.000 0.206 579 L C 2.347 179.311 176.870 0.157 0.000 1.087 579 L CA 0.762 55.713 54.840 0.185 0.000 0.767 579 L CB -0.483 41.704 42.059 0.213 0.000 0.917 579 L HN 0.133 nan 8.230 nan 0.000 0.441 580 A N 0.608 123.482 122.820 0.090 0.000 1.917 580 A HA -0.292 4.026 4.320 -0.004 0.000 0.219 580 A C 2.342 179.968 177.584 0.071 0.000 1.182 580 A CA 2.160 54.252 52.037 0.092 0.000 0.633 580 A CB -0.499 18.508 19.000 0.012 0.000 0.819 580 A HN 0.309 nan 8.150 nan 0.000 0.448 581 R N -0.892 119.589 120.500 -0.032 0.000 2.070 581 R HA -0.080 4.257 4.340 -0.004 0.000 0.233 581 R C 1.615 177.935 176.300 0.034 0.000 1.137 581 R CA 1.850 57.905 56.100 -0.076 0.000 0.945 581 R CB -0.999 29.160 30.300 -0.234 0.000 0.845 581 R HN 0.405 nan 8.270 nan 0.000 0.430 582 F N 0.130 120.142 119.950 0.104 0.000 2.269 582 F HA -0.103 4.423 4.527 -0.002 0.000 0.301 582 F C 2.348 178.234 175.800 0.143 0.000 1.082 582 F CA 1.604 59.667 58.000 0.104 0.000 1.360 582 F CB -0.949 38.105 39.000 0.090 0.000 1.041 582 F HN 0.339 nan 8.300 nan 0.000 0.512 583 H N -0.072 119.124 119.070 0.210 0.000 2.333 583 H HA -0.129 4.424 4.556 -0.005 0.000 0.302 583 H C 2.631 178.014 175.328 0.092 0.000 1.075 583 H CA 1.138 57.262 56.048 0.127 0.000 1.348 583 H CB 0.084 29.906 29.762 0.100 0.000 1.393 583 H HN -0.004 nan 8.280 nan 0.000 0.509 584 K N 0.700 121.177 120.400 0.128 0.000 2.044 584 K HA -0.180 4.138 4.320 -0.004 0.000 0.210 584 K C 1.107 177.740 176.600 0.056 0.000 1.049 584 K CA 2.194 58.488 56.287 0.012 0.000 0.927 584 K CB -0.227 32.277 32.500 0.007 0.000 0.713 584 K HN 0.403 nan 8.250 nan 0.000 0.443 585 D N -1.023 119.444 120.400 0.113 0.000 2.348 585 D HA -0.002 4.636 4.640 -0.004 0.000 0.216 585 D C 1.174 177.536 176.300 0.103 0.000 0.970 585 D CA 1.150 55.215 54.000 0.107 0.000 0.889 585 D CB -0.046 40.845 40.800 0.151 0.000 0.912 585 D HN 0.579 nan 8.370 nan 0.000 0.524 586 G N 0.158 109.039 108.800 0.135 0.000 2.179 586 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.260 586 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.260 586 G C 0.922 175.874 174.900 0.087 0.000 0.977 586 G CA 0.325 45.494 45.100 0.116 0.000 0.641 586 G HN 0.569 nan 8.290 nan 0.000 0.533 587 A N -0.151 122.729 122.820 0.101 0.000 2.416 587 A HA 0.690 5.008 4.320 -0.004 0.000 0.252 587 A C 0.612 178.194 177.584 -0.004 0.000 1.353 587 A CA 1.020 53.076 52.037 0.032 0.000 0.996 587 A CB -0.121 18.896 19.000 0.027 0.000 0.961 587 A HN 1.372 nan 8.150 nan 0.000 0.523 588 L N -0.721 120.524 121.223 0.036 0.000 3.535 588 L HA 0.051 4.389 4.340 -0.004 0.000 0.231 588 L C 0.825 177.687 176.870 -0.012 0.000 0.986 588 L CA -0.265 54.570 54.840 -0.008 0.000 1.318 588 L CB 0.063 42.144 42.059 0.036 0.000 1.793 588 L HN 0.369 nan 8.230 nan 0.000 0.685 589 T N 0.560 115.095 114.554 -0.031 0.000 2.505 589 T HA -0.215 4.133 4.350 -0.004 0.000 0.259 589 T C 0.679 175.339 174.700 -0.067 0.000 1.158 589 T CA 1.413 63.507 62.100 -0.010 0.000 1.190 589 T CB -0.139 68.717 68.868 -0.021 0.000 0.864 589 T HN 0.559 nan 8.240 nan 0.000 0.413 590 Q N -0.005 119.690 119.800 -0.175 0.000 2.248 590 Q HA 0.641 4.979 4.340 -0.004 0.000 0.263 590 Q C -1.066 174.680 176.000 -0.425 0.000 1.007 590 Q CA -0.617 55.027 55.803 -0.265 0.000 0.877 590 Q CB 1.924 30.551 28.738 -0.184 0.000 1.315 590 Q HN 0.216 nan 8.270 nan 0.000 0.454 591 L N 2.048 123.022 121.223 -0.415 0.000 2.861 591 L HA 0.269 4.607 4.340 -0.004 0.000 0.290 591 L C -1.294 175.523 176.870 -0.088 0.000 1.346 591 L CA -0.121 54.552 54.840 -0.279 0.000 0.779 591 L CB 0.542 42.423 42.059 -0.297 0.000 1.143 591 L HN 0.475 nan 8.230 nan 0.000 0.548 592 N N 1.250 119.880 118.700 -0.117 0.000 2.406 592 N HA 0.100 4.838 4.740 -0.004 0.000 0.274 592 N C -0.672 174.878 175.510 0.067 0.000 1.249 592 N CA 0.109 53.185 53.050 0.043 0.000 0.951 592 N CB 1.256 39.854 38.487 0.184 0.000 1.241 592 N HN 0.117 nan 8.380 nan 0.000 0.485 593 V N 1.644 121.573 119.914 0.025 0.000 2.357 593 V HA 0.431 4.549 4.120 -0.004 0.000 0.284 593 V C 0.273 176.151 176.094 -0.360 0.000 1.018 593 V CA -0.984 61.229 62.300 -0.145 0.000 0.841 593 V CB 1.257 32.973 31.823 -0.177 0.000 0.991 593 V HN 0.648 nan 8.190 nan 0.000 0.437 594 A N 5.585 128.185 122.820 -0.366 0.000 2.260 594 A HA 0.799 5.116 4.320 -0.004 0.000 0.308 594 A C -0.796 176.506 177.584 -0.470 0.000 1.254 594 A CA -0.249 51.601 52.037 -0.312 0.000 0.874 594 A CB 0.045 18.951 19.000 -0.155 0.000 1.153 594 A HN 0.632 nan 8.150 nan 0.000 0.527 595 F N 2.484 122.415 119.950 -0.031 0.000 2.334 595 F HA 0.240 4.766 4.527 -0.001 0.000 0.367 595 F C 1.647 177.389 175.800 -0.096 0.000 1.115 595 F CA -0.062 57.914 58.000 -0.040 0.000 1.116 595 F CB 1.600 40.610 39.000 0.017 0.000 1.230 595 F HN 0.664 nan 8.300 nan 0.000 0.484 596 S N 2.310 118.019 115.700 0.014 0.000 2.555 596 S HA 0.027 4.495 4.470 -0.004 0.000 0.230 596 S C 0.962 175.520 174.600 -0.069 0.000 0.978 596 S CA 0.308 58.438 58.200 -0.117 0.000 0.934 596 S CB -0.207 62.946 63.200 -0.079 0.000 0.766 596 S HN 0.684 nan 8.310 nan 0.000 0.533 597 R N 0.361 120.878 120.500 0.028 0.000 2.711 597 R HA 0.328 4.666 4.340 -0.004 0.000 0.350 597 R C -0.492 175.823 176.300 0.026 0.000 1.146 597 R CA -0.023 56.089 56.100 0.020 0.000 1.190 597 R CB 0.420 30.744 30.300 0.041 0.000 1.312 597 R HN 0.412 nan 8.270 nan 0.000 0.635 598 E N 1.342 121.555 120.200 0.021 0.000 2.693 598 E HA 0.024 4.371 4.350 -0.004 0.000 0.214 598 E C 0.206 176.816 176.600 0.017 0.000 0.990 598 E CA -0.023 56.383 56.400 0.009 0.000 1.047 598 E CB 0.737 30.431 29.700 -0.011 0.000 1.039 598 E HN 0.283 nan 8.360 nan 0.000 0.475 599 Q N -1.528 118.283 119.800 0.019 0.000 2.725 599 Q HA 0.323 4.661 4.340 -0.004 0.000 0.340 599 Q C 0.010 176.050 176.000 0.066 0.000 0.715 599 Q CA -0.040 55.795 55.803 0.052 0.000 0.951 599 Q CB 0.085 28.883 28.738 0.101 0.000 1.256 599 Q HN -0.065 nan 8.270 nan 0.000 0.495 600 A N 1.326 124.226 122.820 0.133 0.000 2.213 600 A HA -0.004 4.314 4.320 -0.004 0.000 0.192 600 A C 0.854 178.532 177.584 0.158 0.000 1.296 600 A CA 1.422 53.542 52.037 0.138 0.000 0.703 600 A CB -1.956 17.123 19.000 0.131 0.000 0.941 600 A HN 0.923 nan 8.150 nan 0.000 0.517 601 H N 0.671 119.727 119.070 -0.024 0.000 3.044 601 H HA 0.147 4.701 4.556 -0.003 0.000 0.356 601 H C -0.664 174.622 175.328 -0.070 0.000 1.134 601 H CA 0.274 56.298 56.048 -0.039 0.000 1.387 601 H CB 0.002 29.736 29.762 -0.046 0.000 1.325 601 H HN 0.276 nan 8.280 nan 0.000 0.609 602 K N 2.292 122.546 120.400 -0.243 0.000 2.276 602 K HA 0.285 4.602 4.320 -0.004 0.000 0.283 602 K C -0.524 175.687 176.600 -0.647 0.000 1.044 602 K CA -0.788 55.213 56.287 -0.477 0.000 0.944 602 K CB 1.600 33.802 32.500 -0.496 0.000 1.012 602 K HN 0.374 nan 8.250 nan 0.000 0.472 603 V N 5.148 124.681 119.914 -0.636 0.000 2.328 603 V HA 0.302 4.419 4.120 -0.004 0.000 0.278 603 V C -0.543 175.262 176.094 -0.482 0.000 1.021 603 V CA -0.792 61.281 62.300 -0.378 0.000 0.838 603 V CB -0.141 31.558 31.823 -0.208 0.000 0.999 603 V HN 0.568 nan 8.190 nan 0.000 0.447 604 Y N 2.089 122.167 120.300 -0.370 0.000 2.528 604 Y HA 0.360 4.908 4.550 -0.004 0.000 0.335 604 Y C 1.435 177.072 175.900 -0.438 0.000 1.093 604 Y CA -1.244 56.569 58.100 -0.477 0.000 1.134 604 Y CB 1.930 40.034 38.460 -0.594 0.000 1.253 604 Y HN 0.344 nan 8.280 nan 0.000 0.478 605 V N 0.256 120.096 119.914 -0.123 0.000 2.380 605 V HA -0.341 3.777 4.120 -0.004 0.000 0.251 605 V C 2.046 177.997 176.094 -0.240 0.000 1.063 605 V CA 2.151 64.353 62.300 -0.163 0.000 1.055 605 V CB -0.668 31.071 31.823 -0.141 0.000 0.657 605 V HN 0.879 nan 8.190 nan 0.000 0.455 606 Q N -0.205 119.441 119.800 -0.257 0.000 2.482 606 Q HA -0.138 4.199 4.340 -0.004 0.000 0.209 606 Q C 1.666 177.586 176.000 -0.133 0.000 0.961 606 Q CA 1.397 57.043 55.803 -0.261 0.000 0.945 606 Q CB -0.649 27.961 28.738 -0.213 0.000 1.012 606 Q HN 0.797 nan 8.270 nan 0.000 0.515 607 H N 0.604 119.610 119.070 -0.106 0.000 2.355 607 H HA 0.114 4.667 4.556 -0.004 0.000 0.303 607 H C 2.096 177.359 175.328 -0.108 0.000 1.061 607 H CA 0.929 56.933 56.048 -0.073 0.000 1.368 607 H CB 0.298 30.043 29.762 -0.028 0.000 1.412 607 H HN 0.123 nan 8.280 nan 0.000 0.523 608 L N 0.625 121.842 121.223 -0.010 0.000 2.191 608 L HA -0.162 4.176 4.340 -0.004 0.000 0.212 608 L C 2.104 178.817 176.870 -0.262 0.000 1.103 608 L CA 0.713 55.517 54.840 -0.061 0.000 0.769 608 L CB -0.333 41.723 42.059 -0.005 0.000 0.908 608 L HN 0.285 nan 8.230 nan 0.000 0.438 609 L N 0.017 120.966 121.223 -0.457 0.000 2.072 609 L HA -0.169 4.169 4.340 -0.004 0.000 0.205 609 L C 2.760 179.454 176.870 -0.294 0.000 1.079 609 L CA 1.258 55.743 54.840 -0.592 0.000 0.752 609 L CB -0.390 41.236 42.059 -0.720 0.000 0.906 609 L HN 0.259 nan 8.230 nan 0.000 0.436 610 K N 0.383 120.678 120.400 -0.175 0.000 2.097 610 K HA -0.209 4.109 4.320 -0.004 0.000 0.205 610 K C 2.325 178.919 176.600 -0.009 0.000 1.050 610 K CA 1.051 57.297 56.287 -0.069 0.000 0.938 610 K CB 0.038 32.524 32.500 -0.024 0.000 0.718 610 K HN 0.103 nan 8.250 nan 0.000 0.442 611 R N 0.627 121.125 120.500 -0.004 0.000 2.073 611 R HA -0.125 4.213 4.340 -0.004 0.000 0.234 611 R C 0.473 176.813 176.300 0.067 0.000 1.134 611 R CA 2.127 58.251 56.100 0.039 0.000 0.952 611 R CB -0.076 30.256 30.300 0.053 0.000 0.850 611 R HN 0.168 nan 8.270 nan 0.000 0.433 612 D N 0.154 120.595 120.400 0.069 0.000 2.319 612 D HA -0.032 4.606 4.640 -0.004 0.000 0.230 612 D C 1.453 177.807 176.300 0.090 0.000 1.094 612 D CA 0.144 54.219 54.000 0.126 0.000 0.856 612 D CB 0.028 40.962 40.800 0.223 0.000 0.915 612 D HN 0.397 nan 8.370 nan 0.000 0.517 613 R N 0.995 121.527 120.500 0.054 0.000 2.140 613 R HA -0.260 4.078 4.340 -0.004 0.000 0.250 613 R C 1.736 178.005 176.300 -0.052 0.000 1.150 613 R CA 1.498 57.627 56.100 0.048 0.000 0.966 613 R CB -0.495 29.896 30.300 0.151 0.000 0.869 613 R HN 0.209 nan 8.270 nan 0.000 0.445 614 E N 0.137 120.318 120.200 -0.032 0.000 2.017 614 E HA -0.273 4.074 4.350 -0.004 0.000 0.193 614 E C 2.043 178.581 176.600 -0.104 0.000 0.997 614 E CA 1.590 57.854 56.400 -0.226 0.000 0.804 614 E CB -0.215 29.513 29.700 0.048 0.000 0.757 614 E HN 0.567 nan 8.360 nan 0.000 0.448 615 H N 0.506 119.545 119.070 -0.051 0.000 2.457 615 H HA -0.063 4.490 4.556 -0.004 0.000 0.297 615 H C 1.984 177.303 175.328 -0.016 0.000 1.092 615 H CA 1.389 57.424 56.048 -0.022 0.000 1.309 615 H CB -0.231 29.539 29.762 0.013 0.000 1.382 615 H HN 0.156 nan 8.280 nan 0.000 0.535 616 L N -0.958 120.194 121.223 -0.118 0.000 2.109 616 L HA -0.146 4.191 4.340 -0.004 0.000 0.207 616 L C 2.422 179.261 176.870 -0.052 0.000 1.086 616 L CA 0.971 55.742 54.840 -0.116 0.000 0.760 616 L CB -0.539 41.545 42.059 0.042 0.000 0.910 616 L HN 0.509 nan 8.230 nan 0.000 0.437 617 W N 1.896 123.059 121.300 -0.228 0.000 2.611 617 W HA -0.162 4.495 4.660 -0.004 0.000 0.251 617 W C 2.150 178.593 176.519 -0.126 0.000 1.265 617 W CA 0.981 58.203 57.345 -0.205 0.000 1.295 617 W CB 0.121 29.298 29.460 -0.471 0.000 1.129 617 W HN 0.187 nan 8.180 nan 0.000 0.630 618 K N 0.821 121.065 120.400 -0.259 0.000 2.044 618 K HA -0.146 4.172 4.320 -0.004 0.000 0.204 618 K C 2.112 178.555 176.600 -0.262 0.000 1.049 618 K CA 1.136 57.279 56.287 -0.240 0.000 0.945 618 K CB -0.543 31.927 32.500 -0.050 0.000 0.724 618 K HN 0.194 nan 8.250 nan 0.000 0.440 619 L N 0.946 122.012 121.223 -0.260 0.000 2.093 619 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 619 L C 2.454 179.193 176.870 -0.218 0.000 1.085 619 L CA 0.936 55.641 54.840 -0.225 0.000 0.755 619 L CB -0.351 41.557 42.059 -0.252 0.000 0.904 619 L HN 0.203 nan 8.230 nan 0.000 0.435 620 I N -0.905 119.523 120.570 -0.238 0.000 2.439 620 I HA -0.262 3.906 4.170 -0.004 0.000 0.251 620 I C 2.339 178.274 176.117 -0.303 0.000 1.139 620 I CA 1.296 62.477 61.300 -0.200 0.000 1.438 620 I CB -0.202 37.764 38.000 -0.056 0.000 1.085 620 I HN 0.313 nan 8.210 nan 0.000 0.427 621 H N 0.297 118.942 119.070 -0.708 0.000 2.604 621 H HA 0.125 4.679 4.556 -0.004 0.000 0.273 621 H C 1.292 176.397 175.328 -0.372 0.000 0.971 621 H CA 0.686 56.311 56.048 -0.704 0.000 1.249 621 H CB 0.621 29.489 29.762 -1.490 0.000 1.449 621 H HN 0.187 nan 8.280 nan 0.000 0.512 622 E N -1.310 118.739 120.200 -0.253 0.000 2.630 622 E HA 0.206 4.554 4.350 -0.004 0.000 0.218 622 E C 0.944 177.468 176.600 -0.128 0.000 0.977 622 E CA 0.317 56.630 56.400 -0.145 0.000 1.038 622 E CB 1.622 31.283 29.700 -0.065 0.000 1.051 622 E HN 0.452 nan 8.360 nan 0.000 0.487 623 G N -0.040 108.668 108.800 -0.154 0.000 2.727 623 G HA2 0.222 4.180 3.960 -0.004 0.000 0.207 623 G HA3 0.222 4.180 3.960 -0.004 0.000 0.207 623 G C 1.108 175.942 174.900 -0.110 0.000 1.060 623 G CA 0.156 45.185 45.100 -0.118 0.000 0.814 623 G HN 0.263 nan 8.290 nan 0.000 0.576 624 G N 0.453 109.176 108.800 -0.129 0.000 2.225 624 G HA2 0.097 4.055 3.960 -0.004 0.000 0.267 624 G HA3 0.097 4.055 3.960 -0.004 0.000 0.267 624 G C 0.767 175.650 174.900 -0.027 0.000 1.024 624 G CA 0.655 45.702 45.100 -0.089 0.000 0.784 624 G HN 1.398 nan 8.290 nan 0.000 0.507 625 A N -0.687 122.091 122.820 -0.070 0.000 2.407 625 A HA 0.527 4.845 4.320 -0.004 0.000 0.257 625 A C 0.380 178.001 177.584 0.062 0.000 1.131 625 A CA 0.516 52.516 52.037 -0.062 0.000 0.803 625 A CB 0.237 19.152 19.000 -0.141 0.000 1.083 625 A HN 0.755 nan 8.150 nan 0.000 0.512 626 H N -0.937 117.940 119.070 -0.322 0.000 2.589 626 H HA 0.516 5.069 4.556 -0.004 0.000 0.335 626 H C -0.483 174.447 175.328 -0.663 0.000 1.019 626 H CA -0.479 55.323 56.048 -0.409 0.000 1.213 626 H CB 0.894 30.396 29.762 -0.433 0.000 1.472 626 H HN 0.476 nan 8.280 nan 0.000 0.508 627 I N 3.520 123.834 120.570 -0.428 0.000 2.396 627 I HA 0.270 4.438 4.170 -0.004 0.000 0.292 627 I C -0.494 175.545 176.117 -0.129 0.000 0.999 627 I CA -0.528 60.480 61.300 -0.486 0.000 1.310 627 I CB 0.880 38.333 38.000 -0.911 0.000 1.404 627 I HN 0.454 nan 8.210 nan 0.000 0.496 628 Y N 4.348 124.635 120.300 -0.021 0.000 2.346 628 Y HA 0.564 5.111 4.550 -0.004 0.000 0.332 628 Y C -0.362 175.818 175.900 0.467 0.000 0.985 628 Y CA -1.237 57.014 58.100 0.250 0.000 1.112 628 Y CB 2.284 41.030 38.460 0.477 0.000 1.170 628 Y HN 0.231 nan 8.280 nan 0.000 0.447 629 V N 2.665 122.985 119.914 0.677 0.000 2.881 629 V HA 0.632 4.750 4.120 -0.004 0.000 0.316 629 V C -0.371 176.047 176.094 0.538 0.000 1.070 629 V CA -0.794 61.834 62.300 0.547 0.000 0.976 629 V CB 2.016 34.084 31.823 0.409 0.000 1.038 629 V HN 0.927 nan 8.190 nan 0.000 0.446 630 C N 1.927 121.415 119.300 0.314 0.000 3.254 630 C HA 0.737 5.194 4.460 -0.004 0.000 0.405 630 C C 0.156 174.976 174.990 -0.283 0.000 1.027 630 C CA 0.586 59.594 59.018 -0.017 0.000 1.192 630 C CB 0.543 28.214 27.740 -0.115 0.000 1.567 630 C HN 2.096 nan 8.230 nan 0.000 0.582 631 G N 4.016 112.302 108.800 -0.857 0.000 2.358 631 G HA2 0.124 4.082 3.960 -0.004 0.000 0.198 631 G HA3 0.124 4.082 3.960 -0.004 0.000 0.198 631 G C -0.611 173.694 174.900 -0.992 0.000 1.220 631 G CA 0.289 44.649 45.100 -1.234 0.000 1.187 631 G HN 1.508 nan 8.290 nan 0.000 0.544 632 D N 1.747 121.814 120.400 -0.556 0.000 2.819 632 D HA 0.343 4.981 4.640 -0.004 0.000 0.236 632 D C 1.324 177.464 176.300 -0.267 0.000 1.181 632 D CA 1.349 55.153 54.000 -0.326 0.000 0.855 632 D CB 0.707 41.387 40.800 -0.200 0.000 1.146 632 D HN 1.142 nan 8.370 nan 0.000 0.540 633 A N 5.463 128.157 122.820 -0.211 0.000 1.956 633 A HA 0.011 4.329 4.320 -0.004 0.000 0.212 633 A C 2.139 179.684 177.584 -0.066 0.000 1.188 633 A CA 0.275 52.241 52.037 -0.120 0.000 0.675 633 A CB 0.097 19.055 19.000 -0.070 0.000 0.845 633 A HN 0.610 nan 8.150 nan 0.000 0.455 634 R N -0.561 119.906 120.500 -0.054 0.000 2.237 634 R HA -0.040 4.298 4.340 -0.004 0.000 0.219 634 R C 0.735 177.005 176.300 -0.050 0.000 1.080 634 R CA 1.507 57.584 56.100 -0.037 0.000 0.995 634 R CB -0.043 30.241 30.300 -0.026 0.000 0.875 634 R HN 0.619 nan 8.270 nan 0.000 0.462 635 N N -1.780 116.873 118.700 -0.079 0.000 3.225 635 N HA 0.024 4.761 4.740 -0.004 0.000 0.250 635 N C 1.100 176.539 175.510 -0.118 0.000 0.980 635 N CA -0.234 52.756 53.050 -0.099 0.000 1.117 635 N CB -0.448 37.960 38.487 -0.132 0.000 1.488 635 N HN -0.175 nan 8.380 nan 0.000 0.833 636 M N 1.905 121.412 119.600 -0.155 0.000 2.471 636 M HA -0.225 4.253 4.480 -0.004 0.000 0.260 636 M C 1.795 178.041 176.300 -0.091 0.000 1.065 636 M CA 2.432 57.636 55.300 -0.160 0.000 1.075 636 M CB -1.011 31.486 32.600 -0.171 0.000 1.258 636 M HN 0.279 nan 8.290 nan 0.000 0.457 637 A N -0.112 122.672 122.820 -0.060 0.000 1.958 637 A HA -0.263 4.055 4.320 -0.004 0.000 0.221 637 A C 2.049 179.649 177.584 0.027 0.000 1.178 637 A CA 2.494 54.538 52.037 0.013 0.000 0.642 637 A CB -0.665 18.340 19.000 0.009 0.000 0.816 637 A HN 0.750 nan 8.150 nan 0.000 0.453 638 K N -0.843 119.550 120.400 -0.012 0.000 2.044 638 K HA -0.047 4.271 4.320 -0.004 0.000 0.204 638 K C 1.436 178.021 176.600 -0.025 0.000 1.049 638 K CA 1.101 57.383 56.287 -0.007 0.000 0.945 638 K CB -0.217 32.281 32.500 -0.005 0.000 0.724 638 K HN 0.274 nan 8.250 nan 0.000 0.440 639 D N 0.762 121.131 120.400 -0.052 0.000 2.218 639 D HA -0.109 4.529 4.640 -0.004 0.000 0.204 639 D C 1.886 178.139 176.300 -0.078 0.000 0.976 639 D CA 0.827 54.785 54.000 -0.070 0.000 0.853 639 D CB -0.005 40.724 40.800 -0.118 0.000 0.939 639 D HN -0.050 nan 8.370 nan 0.000 0.481 640 V N 0.371 120.251 119.914 -0.057 0.000 2.302 640 V HA -0.187 3.930 4.120 -0.004 0.000 0.243 640 V C 2.532 178.653 176.094 0.046 0.000 1.036 640 V CA 1.333 63.604 62.300 -0.048 0.000 1.020 640 V CB -0.562 31.288 31.823 0.045 0.000 0.657 640 V HN 0.137 nan 8.190 nan 0.000 0.453 641 Q N 0.420 120.293 119.800 0.120 0.000 2.181 641 Q HA -0.255 4.083 4.340 -0.004 0.000 0.205 641 Q C 2.261 178.044 176.000 -0.362 0.000 0.980 641 Q CA 1.926 57.770 55.803 0.068 0.000 0.862 641 Q CB -0.251 28.470 28.738 -0.028 0.000 0.905 641 Q HN 0.746 nan 8.270 nan 0.000 0.429 642 N N -1.013 117.556 118.700 -0.218 0.000 2.216 642 N HA -0.118 4.620 4.740 -0.004 0.000 0.183 642 N C 1.301 176.783 175.510 -0.048 0.000 1.017 642 N CA 1.614 54.585 53.050 -0.133 0.000 0.861 642 N CB 0.046 38.538 38.487 0.007 0.000 0.986 642 N HN 0.170 nan 8.380 nan 0.000 0.428 643 T N 0.329 114.829 114.554 -0.089 0.000 2.708 643 T HA -0.057 4.291 4.350 -0.004 0.000 0.266 643 T C 1.558 176.203 174.700 -0.091 0.000 1.037 643 T CA 1.097 63.121 62.100 -0.126 0.000 1.146 643 T CB -0.454 68.247 68.868 -0.278 0.000 0.865 643 T HN 0.229 nan 8.240 nan 0.000 0.435 644 F N 0.040 119.975 119.950 -0.025 0.000 2.216 644 F HA -0.067 4.457 4.527 -0.004 0.000 0.300 644 F C 2.069 177.987 175.800 0.197 0.000 1.085 644 F CA 1.011 59.047 58.000 0.059 0.000 1.326 644 F CB -0.452 38.585 39.000 0.061 0.000 1.027 644 F HN 0.292 nan 8.300 nan 0.000 0.497 645 Y N -0.367 120.135 120.300 0.336 0.000 2.163 645 Y HA -0.254 4.295 4.550 -0.003 0.000 0.288 645 Y C 2.328 178.331 175.900 0.173 0.000 1.136 645 Y CA 0.377 58.638 58.100 0.268 0.000 1.147 645 Y CB -0.344 38.301 38.460 0.308 0.000 0.987 645 Y HN -0.066 nan 8.280 nan 0.000 0.509 646 D N 0.498 121.066 120.400 0.279 0.000 2.221 646 D HA -0.164 4.473 4.640 -0.004 0.000 0.204 646 D C 1.910 178.267 176.300 0.095 0.000 0.982 646 D CA 1.167 55.245 54.000 0.131 0.000 0.857 646 D CB -0.021 40.817 40.800 0.063 0.000 0.934 646 D HN 0.415 nan 8.370 nan 0.000 0.475 647 I N 0.099 120.759 120.570 0.149 0.000 2.206 647 I HA -0.189 3.979 4.170 -0.004 0.000 0.239 647 I C 2.438 178.598 176.117 0.071 0.000 1.078 647 I CA 0.403 61.813 61.300 0.184 0.000 1.367 647 I CB -0.193 37.953 38.000 0.242 0.000 1.078 647 I HN -0.152 nan 8.210 nan 0.000 0.413 648 V N 1.465 121.430 119.914 0.084 0.000 2.324 648 V HA -0.326 3.791 4.120 -0.004 0.000 0.250 648 V C 2.721 178.613 176.094 -0.337 0.000 1.060 648 V CA 2.088 64.264 62.300 -0.206 0.000 1.042 648 V CB -1.195 30.630 31.823 0.003 0.000 0.650 648 V HN 0.505 nan 8.190 nan 0.000 0.450 649 A N -0.484 122.271 122.820 -0.108 0.000 1.933 649 A HA -0.250 4.068 4.320 -0.004 0.000 0.218 649 A C 2.292 179.758 177.584 -0.198 0.000 1.175 649 A CA 1.972 53.944 52.037 -0.107 0.000 0.628 649 A CB -0.370 18.637 19.000 0.012 0.000 0.814 649 A HN 0.677 nan 8.150 nan 0.000 0.444 650 E N -1.013 119.046 120.200 -0.236 0.000 2.014 650 E HA -0.096 4.252 4.350 -0.004 0.000 0.190 650 E C 1.274 177.535 176.600 -0.566 0.000 0.980 650 E CA 0.938 57.103 56.400 -0.391 0.000 0.807 650 E CB -0.245 29.170 29.700 -0.475 0.000 0.770 650 E HN 0.544 nan 8.360 nan 0.000 0.451 651 F N 0.919 120.502 119.950 -0.611 0.000 2.802 651 F HA 0.175 4.700 4.527 -0.004 0.000 0.300 651 F C 1.880 177.083 175.800 -0.994 0.000 1.168 651 F CA 0.473 57.954 58.000 -0.866 0.000 1.433 651 F CB -0.278 37.921 39.000 -1.335 0.000 1.115 651 F HN 0.180 nan 8.300 nan 0.000 0.582 652 G N 0.827 109.213 108.800 -0.690 0.000 2.604 652 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.216 652 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.216 652 G C -1.406 173.362 174.900 -0.220 0.000 1.265 652 G CA 0.368 45.190 45.100 -0.463 0.000 0.804 652 G HN 0.187 nan 8.290 nan 0.000 0.579 653 P HA 0.539 nan 4.420 nan 0.000 0.278 653 P C -0.194 177.028 177.300 -0.131 0.000 1.258 653 P CA -0.200 62.779 63.100 -0.201 0.000 0.811 653 P CB 1.377 32.977 31.700 -0.166 0.000 1.063 654 M N -2.150 117.377 119.600 -0.121 0.000 2.895 654 M HA 0.470 4.947 4.480 -0.004 0.000 0.271 654 M C -1.133 175.140 176.300 -0.045 0.000 1.174 654 M CA -1.049 54.213 55.300 -0.063 0.000 0.816 654 M CB 1.431 34.006 32.600 -0.042 0.000 1.647 654 M HN -0.040 nan 8.290 nan 0.000 0.506 655 E N 0.778 120.967 120.200 -0.017 0.000 2.349 655 E HA 0.132 4.480 4.350 -0.004 0.000 0.262 655 E C 0.339 176.959 176.600 0.034 0.000 1.088 655 E CA -0.064 56.341 56.400 0.008 0.000 0.899 655 E CB 0.805 30.510 29.700 0.008 0.000 1.044 655 E HN 0.849 nan 8.360 nan 0.000 0.420 656 H N 2.208 121.253 119.070 -0.042 0.000 2.267 656 H HA -0.187 4.367 4.556 -0.004 0.000 0.291 656 H C 1.495 176.761 175.328 -0.103 0.000 1.094 656 H CA 3.031 59.046 56.048 -0.055 0.000 1.227 656 H CB -0.266 29.475 29.762 -0.034 0.000 1.351 656 H HN 0.436 nan 8.280 nan 0.000 0.483 657 T N 0.286 114.699 114.554 -0.234 0.000 2.665 657 T HA -0.222 4.126 4.350 -0.004 0.000 0.268 657 T C 2.033 176.611 174.700 -0.204 0.000 1.035 657 T CA 1.914 63.839 62.100 -0.292 0.000 1.151 657 T CB -0.255 68.530 68.868 -0.139 0.000 0.862 657 T HN 0.383 nan 8.240 nan 0.000 0.438 658 Q N 0.617 120.360 119.800 -0.096 0.000 2.046 658 Q HA 0.141 4.478 4.340 -0.004 0.000 0.200 658 Q C 2.556 178.559 176.000 0.005 0.000 0.975 658 Q CA 1.533 57.321 55.803 -0.025 0.000 0.836 658 Q CB -0.623 28.123 28.738 0.013 0.000 0.896 658 Q HN 0.558 nan 8.270 nan 0.000 0.428 659 A N -0.263 122.542 122.820 -0.024 0.000 1.940 659 A HA -0.157 4.161 4.320 -0.004 0.000 0.219 659 A C 2.290 179.860 177.584 -0.023 0.000 1.176 659 A CA 1.456 53.516 52.037 0.038 0.000 0.631 659 A CB -0.871 18.162 19.000 0.054 0.000 0.814 659 A HN 0.271 nan 8.150 nan 0.000 0.446 660 V N 0.232 119.928 119.914 -0.364 0.000 2.515 660 V HA -0.203 3.915 4.120 -0.004 0.000 0.250 660 V C 1.901 177.873 176.094 -0.203 0.000 1.058 660 V CA 2.382 64.286 62.300 -0.661 0.000 1.064 660 V CB -0.466 30.842 31.823 -0.859 0.000 0.675 660 V HN 0.562 nan 8.190 nan 0.000 0.461 661 D N -1.762 118.586 120.400 -0.088 0.000 2.249 661 D HA -0.117 4.521 4.640 -0.004 0.000 0.205 661 D C 1.791 178.138 176.300 0.078 0.000 0.962 661 D CA 0.802 54.796 54.000 -0.009 0.000 0.860 661 D CB 0.169 40.959 40.800 -0.017 0.000 0.955 661 D HN 0.596 nan 8.370 nan 0.000 0.505 662 Y N 1.596 121.921 120.300 0.041 0.000 2.274 662 Y HA -0.193 4.355 4.550 -0.004 0.000 0.290 662 Y C 2.012 177.998 175.900 0.143 0.000 1.145 662 Y CA 1.093 59.262 58.100 0.115 0.000 1.203 662 Y CB -0.094 38.476 38.460 0.184 0.000 0.984 662 Y HN -0.234 nan 8.280 nan 0.000 0.533 663 V N 0.273 120.411 119.914 0.373 0.000 2.535 663 V HA -0.173 3.945 4.120 -0.004 0.000 0.246 663 V C 2.195 178.376 176.094 0.146 0.000 1.045 663 V CA 1.786 64.298 62.300 0.353 0.000 1.058 663 V CB -0.466 31.706 31.823 0.581 0.000 0.689 663 V HN 0.234 nan 8.190 nan 0.000 0.461 664 K N 0.164 120.618 120.400 0.089 0.000 2.442 664 K HA -0.190 4.128 4.320 -0.004 0.000 0.198 664 K C 1.999 178.585 176.600 -0.022 0.000 1.044 664 K CA 1.263 57.556 56.287 0.010 0.000 0.948 664 K CB 0.062 32.557 32.500 -0.008 0.000 0.762 664 K HN 0.349 nan 8.250 nan 0.000 0.472 665 K N -0.188 120.192 120.400 -0.033 0.000 2.287 665 K HA 0.151 4.469 4.320 -0.004 0.000 0.199 665 K C 1.777 178.316 176.600 -0.100 0.000 1.061 665 K CA 0.055 56.294 56.287 -0.079 0.000 0.976 665 K CB 0.254 32.685 32.500 -0.115 0.000 0.898 665 K HN 0.022 nan 8.250 nan 0.000 0.492 666 L N 0.669 121.832 121.223 -0.099 0.000 2.046 666 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 666 L C 2.522 179.360 176.870 -0.055 0.000 1.077 666 L CA 1.253 56.037 54.840 -0.093 0.000 0.747 666 L CB -0.363 41.687 42.059 -0.015 0.000 0.896 666 L HN 0.306 nan 8.230 nan 0.000 0.432 667 M N 0.030 119.620 119.600 -0.017 0.000 2.088 667 M HA -0.236 4.242 4.480 -0.004 0.000 0.256 667 M C 2.106 178.378 176.300 -0.046 0.000 1.071 667 M CA 2.495 57.774 55.300 -0.035 0.000 1.097 667 M CB -0.296 32.252 32.600 -0.086 0.000 1.315 667 M HN 0.398 nan 8.290 nan 0.000 0.406 668 T N -2.213 112.311 114.554 -0.051 0.000 3.361 668 T HA 0.066 4.414 4.350 -0.004 0.000 0.251 668 T C 0.712 175.379 174.700 -0.054 0.000 1.131 668 T CA 0.229 62.301 62.100 -0.046 0.000 1.001 668 T CB -0.101 68.742 68.868 -0.043 0.000 1.003 668 T HN 0.190 nan 8.240 nan 0.000 0.558 669 K N 0.313 120.670 120.400 -0.071 0.000 2.564 669 K HA 0.370 4.688 4.320 -0.004 0.000 0.201 669 K C 1.286 177.824 176.600 -0.104 0.000 1.086 669 K CA 0.163 56.402 56.287 -0.080 0.000 1.062 669 K CB 0.520 32.962 32.500 -0.097 0.000 0.849 669 K HN 0.412 nan 8.250 nan 0.000 0.529 670 G N 2.204 110.946 108.800 -0.097 0.000 2.203 670 G HA2 -0.367 3.591 3.960 -0.004 0.000 0.263 670 G HA3 -0.367 3.591 3.960 -0.004 0.000 0.263 670 G C 0.906 175.613 174.900 -0.323 0.000 1.012 670 G CA 0.841 45.871 45.100 -0.117 0.000 0.749 670 G HN 0.391 nan 8.290 nan 0.000 0.512 671 R N -1.409 118.872 120.500 -0.365 0.000 2.206 671 R HA 0.232 4.570 4.340 -0.004 0.000 0.198 671 R C 0.771 176.961 176.300 -0.184 0.000 0.986 671 R CA 0.416 56.160 56.100 -0.593 0.000 1.029 671 R CB 0.538 30.591 30.300 -0.412 0.000 0.966 671 R HN 0.528 nan 8.270 nan 0.000 0.487 672 Y N 1.840 122.038 120.300 -0.172 0.000 2.555 672 Y HA 0.287 4.835 4.550 -0.004 0.000 0.326 672 Y C -1.128 174.769 175.900 -0.005 0.000 0.984 672 Y CA -0.958 57.089 58.100 -0.088 0.000 1.298 672 Y CB 1.018 39.407 38.460 -0.119 0.000 1.094 672 Y HN -0.079 nan 8.280 nan 0.000 0.500 673 S N 6.208 122.158 115.700 0.416 0.000 2.501 673 S HA 0.636 5.104 4.470 -0.004 0.000 0.301 673 S C -0.793 174.060 174.600 0.421 0.000 1.096 673 S CA -0.876 57.473 58.200 0.248 0.000 1.063 673 S CB 2.203 65.376 63.200 -0.045 0.000 1.042 673 S HN 0.600 nan 8.310 nan 0.000 0.494 674 L N 1.794 123.240 121.223 0.371 0.000 2.334 674 L HA 0.598 4.936 4.340 -0.004 0.000 0.272 674 L C 0.050 177.133 176.870 0.355 0.000 1.020 674 L CA -0.409 54.659 54.840 0.379 0.000 0.812 674 L CB 1.244 43.416 42.059 0.188 0.000 1.264 674 L HN 0.734 nan 8.230 nan 0.000 0.439 675 D N 1.415 121.905 120.400 0.150 0.000 2.996 675 D HA 0.113 4.751 4.640 -0.004 0.000 0.343 675 D C -0.343 175.933 176.300 -0.039 0.000 1.574 675 D CA 0.004 53.948 54.000 -0.094 0.000 0.773 675 D CB 0.951 41.225 40.800 -0.877 0.000 1.241 675 D HN 0.261 nan 8.370 nan 0.000 0.469 676 V N -0.766 119.132 119.914 -0.028 0.000 3.489 676 V HA 0.766 4.884 4.120 -0.004 0.000 0.297 676 V C -0.469 175.646 176.094 0.034 0.000 1.071 676 V CA 0.010 62.200 62.300 -0.182 0.000 1.074 676 V CB 0.881 32.629 31.823 -0.125 0.000 1.188 676 V HN 0.227 nan 8.190 nan 0.000 0.458 677 W N -0.754 120.528 121.300 -0.031 0.000 3.645 677 W HA 0.765 5.422 4.660 -0.005 0.000 0.285 677 W C -0.746 175.753 176.519 -0.032 0.000 1.266 677 W CA -0.667 56.648 57.345 -0.049 0.000 1.212 677 W CB 0.067 29.483 29.460 -0.073 0.000 1.306 677 W HN 0.648 nan 8.180 nan 0.000 0.552 678 S N 0.000 115.833 115.700 0.223 0.000 2.498 678 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 678 S CA 0.000 58.283 58.200 0.138 0.000 1.107 678 S CB 0.000 63.245 63.200 0.076 0.000 0.593 678 S HN 0.000 nan 8.310 nan 0.000 0.517