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 1qgn_1_B DATA FIRST_RESID 48 DATA SEQUENCE MKYASFLNSD GSVAIHAGER LGRGIVTDAI TTPVVNTSAY FFNKTSELID DATA SEQUENCE FKEKRRASFE YGRYGNPTTV VLEEKISALE GAESTLLMAS GMCASTVMLL DATA SEQUENCE ALVPAGGHIV TTTDCYRKTR IFIETILPKM GITATVIDPA DVGALELALN DATA SEQUENCE QKKVNLFFTE SPTNPFLRCV DIELVSKLCH EKGALVCIDG TFATPLNQKA DATA SEQUENCE LALGADLVLH SATKFLGGHN DVLAGCISGP LKLVSEIRNL HHILGGALNP DATA SEQUENCE NAAYLIIRGM KTLHLRVQQQ NSTALRMAEI LEAHPKVRHV YYPGLQSHPE DATA SEQUENCE HHIAKKQMTG FGGAVSFEVD GDLLTTAKFV DALKIPYIAP SFGGCESIVD DATA SEQUENCE QPAIMSYWDL SQSDRAKYGI MDNLVRFSFG VEDFDDLKAD ILQALDSI 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 48 M HA 0.000 nan 4.480 nan 0.000 0.227 48 M C 0.000 176.303 176.300 0.005 0.000 1.140 48 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 48 M CB 0.000 nan 32.600 nan 0.000 1.302 49 K N -0.470 119.927 120.400 -0.005 0.000 2.306 49 K HA 0.859 5.182 4.320 0.005 0.000 0.236 49 K C 0.285 176.894 176.600 0.015 0.000 1.013 49 K CA 0.039 56.331 56.287 0.008 0.000 0.857 49 K CB 0.628 33.120 32.500 -0.013 0.000 1.214 49 K HN 2.026 nan 8.250 nan 0.000 0.449 50 Y N 0.933 121.178 120.300 -0.091 0.000 2.044 50 Y HA 0.217 4.769 4.550 0.004 0.000 0.264 50 Y C 0.995 176.793 175.900 -0.170 0.000 1.111 50 Y CA 2.300 60.336 58.100 -0.106 0.000 1.088 50 Y CB -0.204 38.191 38.460 -0.107 0.000 0.981 50 Y HN 0.787 nan 8.280 nan 0.000 0.478 51 A N -0.811 121.795 122.820 -0.356 0.000 2.350 51 A HA 0.475 4.798 4.320 0.005 0.000 0.324 51 A C 0.933 178.221 177.584 -0.493 0.000 1.118 51 A CA 0.005 51.626 52.037 -0.694 0.000 0.783 51 A CB 0.797 18.939 19.000 -1.431 0.000 1.236 51 A HN 0.515 nan 8.150 nan 0.000 0.457 52 S N 0.657 116.150 115.700 -0.345 0.000 2.461 52 S HA -0.076 4.397 4.470 0.005 0.000 0.228 52 S C 0.984 175.538 174.600 -0.078 0.000 1.005 52 S CA 1.367 59.486 58.200 -0.136 0.000 0.942 52 S CB -0.654 62.534 63.200 -0.021 0.000 0.776 52 S HN 1.172 nan 8.310 nan 0.000 0.514 53 F N 0.591 120.522 119.950 -0.031 0.000 2.732 53 F HA 0.578 5.109 4.527 0.007 0.000 0.303 53 F C 0.062 175.853 175.800 -0.015 0.000 1.110 53 F CA -0.979 57.004 58.000 -0.027 0.000 1.355 53 F CB -0.250 38.724 39.000 -0.043 0.000 1.081 53 F HN 0.002 nan 8.300 nan 0.000 0.565 54 L N 2.315 123.360 121.223 -0.296 0.000 2.366 54 L HA 0.400 4.743 4.340 0.005 0.000 0.266 54 L C 0.076 176.894 176.870 -0.087 0.000 1.010 54 L CA -0.276 54.473 54.840 -0.151 0.000 0.879 54 L CB 0.981 42.901 42.059 -0.230 0.000 1.228 54 L HN 0.120 nan 8.230 nan 0.000 0.439 55 N N 0.423 119.107 118.700 -0.027 0.000 2.236 55 N HA 0.020 4.763 4.740 0.005 0.000 0.196 55 N C 0.360 175.862 175.510 -0.014 0.000 1.114 55 N CA 0.066 53.104 53.050 -0.020 0.000 0.859 55 N CB 1.320 39.804 38.487 -0.004 0.000 0.982 55 N HN 0.443 nan 8.380 nan 0.000 0.493 56 S N 0.209 115.901 115.700 -0.012 0.000 2.503 56 S HA 0.245 4.718 4.470 0.005 0.000 0.301 56 S C 0.441 175.017 174.600 -0.041 0.000 1.087 56 S CA -0.546 57.645 58.200 -0.015 0.000 1.042 56 S CB 1.728 64.930 63.200 0.004 0.000 1.043 56 S HN -0.141 nan 8.310 nan 0.000 0.489 57 D N 3.692 124.064 120.400 -0.045 0.000 2.221 57 D HA -0.022 4.621 4.640 0.005 0.000 0.204 57 D C 1.891 178.106 176.300 -0.142 0.000 0.982 57 D CA 1.652 55.609 54.000 -0.071 0.000 0.857 57 D CB -0.524 40.246 40.800 -0.050 0.000 0.934 57 D HN 0.760 nan 8.370 nan 0.000 0.475 58 G N -0.075 108.618 108.800 -0.178 0.000 2.404 58 G HA2 -0.208 3.755 3.960 0.005 0.000 0.215 58 G HA3 -0.208 3.755 3.960 0.005 0.000 0.215 58 G C 1.847 176.490 174.900 -0.428 0.000 1.174 58 G CA 0.824 45.602 45.100 -0.535 0.000 0.780 58 G HN 0.233 nan 8.290 nan 0.000 0.537 59 S N -0.106 115.504 115.700 -0.150 0.000 2.399 59 S HA -0.067 4.406 4.470 0.005 0.000 0.231 59 S C 2.439 177.053 174.600 0.024 0.000 1.022 59 S CA 0.952 59.154 58.200 0.003 0.000 0.983 59 S CB -0.068 63.165 63.200 0.055 0.000 0.803 59 S HN 0.174 nan 8.310 nan 0.000 0.480 60 V N 1.792 121.670 119.914 -0.060 0.000 2.323 60 V HA -0.103 4.020 4.120 0.005 0.000 0.244 60 V C 2.638 178.649 176.094 -0.138 0.000 1.041 60 V CA 1.525 63.777 62.300 -0.081 0.000 1.025 60 V CB -1.147 30.625 31.823 -0.085 0.000 0.656 60 V HN 0.517 nan 8.190 nan 0.000 0.451 61 A N -0.300 122.422 122.820 -0.163 0.000 2.032 61 A HA -0.206 4.117 4.320 0.005 0.000 0.221 61 A C 2.143 179.625 177.584 -0.170 0.000 1.165 61 A CA 2.017 53.955 52.037 -0.166 0.000 0.645 61 A CB -0.509 18.389 19.000 -0.170 0.000 0.807 61 A HN 0.545 nan 8.150 nan 0.000 0.453 62 I N -2.251 118.213 120.570 -0.176 0.000 2.270 62 I HA -0.120 4.053 4.170 0.005 0.000 0.239 62 I C 2.124 178.065 176.117 -0.293 0.000 1.080 62 I CA 1.306 62.471 61.300 -0.226 0.000 1.383 62 I CB -0.401 37.457 38.000 -0.236 0.000 1.097 62 I HN 0.369 nan 8.210 nan 0.000 0.420 63 H N 0.533 119.560 119.070 -0.072 0.000 2.563 63 H HA 0.337 4.895 4.556 0.005 0.000 0.264 63 H C 0.876 176.052 175.328 -0.253 0.000 0.957 63 H CA 0.138 56.163 56.048 -0.037 0.000 1.173 63 H CB 0.026 29.864 29.762 0.126 0.000 1.420 63 H HN 0.222 nan 8.280 nan 0.000 0.551 64 A N 0.826 123.403 122.820 -0.404 0.000 2.548 64 A HA 0.387 4.710 4.320 0.005 0.000 0.247 64 A C 1.602 178.775 177.584 -0.686 0.000 1.067 64 A CA 0.752 52.160 52.037 -1.048 0.000 0.757 64 A CB -0.714 17.909 19.000 -0.629 0.000 0.996 64 A HN 0.680 nan 8.150 nan 0.000 0.504 65 G N 1.773 110.112 108.800 -0.770 0.000 2.179 65 G HA2 -0.237 3.726 3.960 0.005 0.000 0.260 65 G HA3 -0.237 3.726 3.960 0.005 0.000 0.260 65 G C 0.322 175.226 174.900 0.007 0.000 0.977 65 G CA 0.919 45.920 45.100 -0.166 0.000 0.641 65 G HN 0.814 nan 8.290 nan 0.000 0.533 66 E N -1.776 118.461 120.200 0.062 0.000 3.454 66 E HA 0.172 4.525 4.350 0.005 0.000 0.208 66 E C 1.992 178.739 176.600 0.245 0.000 1.153 66 E CA -0.096 56.384 56.400 0.134 0.000 1.553 66 E CB -0.071 29.667 29.700 0.063 0.000 1.423 66 E HN 0.086 nan 8.360 nan 0.000 0.662 67 R N 1.733 122.444 120.500 0.352 0.000 2.153 67 R HA -0.094 4.249 4.340 0.005 0.000 0.252 67 R C 1.777 178.257 176.300 0.299 0.000 1.158 67 R CA 1.545 57.880 56.100 0.392 0.000 0.975 67 R CB -0.453 30.154 30.300 0.511 0.000 0.871 67 R HN 0.182 nan 8.270 nan 0.000 0.450 68 L N -1.290 120.131 121.223 0.329 0.000 2.592 68 L HA 0.329 4.672 4.340 0.005 0.000 0.227 68 L C 0.576 177.520 176.870 0.122 0.000 1.127 68 L CA 0.137 55.067 54.840 0.150 0.000 0.884 68 L CB 0.175 42.202 42.059 -0.053 0.000 1.065 68 L HN 0.427 nan 8.230 nan 0.000 0.457 69 G N -0.310 108.585 108.800 0.158 0.000 2.321 69 G HA2 0.033 3.996 3.960 0.005 0.000 0.339 69 G HA3 0.033 3.996 3.960 0.005 0.000 0.339 69 G C -0.453 174.518 174.900 0.120 0.000 1.518 69 G CA -0.711 44.456 45.100 0.110 0.000 0.994 69 G HN -0.058 nan 8.290 nan 0.000 0.668 70 R N -0.555 119.997 120.500 0.087 0.000 2.507 70 R HA 0.435 4.778 4.340 0.005 0.000 0.230 70 R C 1.905 178.246 176.300 0.068 0.000 0.897 70 R CA 1.433 57.583 56.100 0.083 0.000 1.006 70 R CB 0.531 30.877 30.300 0.076 0.000 1.341 70 R HN 2.031 nan 8.270 nan 0.000 0.604 71 G N 0.841 109.669 108.800 0.047 0.000 2.399 71 G HA2 -0.245 3.718 3.960 0.005 0.000 0.216 71 G HA3 -0.245 3.718 3.960 0.005 0.000 0.216 71 G C -0.083 174.826 174.900 0.015 0.000 1.096 71 G CA -0.010 45.103 45.100 0.022 0.000 0.650 71 G HN 0.210 nan 8.290 nan 0.000 0.512 72 I N 3.565 124.159 120.570 0.039 0.000 2.316 72 I HA 0.471 4.644 4.170 0.005 0.000 0.286 72 I C 0.901 177.038 176.117 0.033 0.000 1.107 72 I CA -0.476 60.846 61.300 0.037 0.000 1.219 72 I CB 0.311 38.346 38.000 0.059 0.000 1.455 72 I HN 0.069 nan 8.210 nan 0.000 0.498 73 V N 7.683 127.610 119.914 0.022 0.000 2.584 73 V HA 0.122 4.245 4.120 0.005 0.000 0.303 73 V C 0.636 176.744 176.094 0.024 0.000 1.035 73 V CA 0.484 62.798 62.300 0.023 0.000 1.172 73 V CB -0.079 31.753 31.823 0.014 0.000 0.896 73 V HN 0.870 nan 8.190 nan 0.000 0.486 74 T N 1.011 115.582 114.554 0.029 0.000 2.802 74 T HA 0.402 4.755 4.350 0.005 0.000 0.311 74 T C -0.337 174.380 174.700 0.029 0.000 1.405 74 T CA -0.428 61.688 62.100 0.027 0.000 1.016 74 T CB 1.919 70.803 68.868 0.027 0.000 1.352 74 T HN 0.676 nan 8.240 nan 0.000 0.498 75 D N -0.628 119.787 120.400 0.025 0.000 2.462 75 D HA 0.411 5.054 4.640 0.005 0.000 0.221 75 D C 0.622 176.939 176.300 0.028 0.000 1.173 75 D CA -0.433 53.582 54.000 0.026 0.000 0.831 75 D CB -0.096 40.716 40.800 0.019 0.000 1.001 75 D HN 0.785 nan 8.370 nan 0.000 0.499 76 A N 0.246 123.084 122.820 0.030 0.000 2.286 76 A HA 0.521 4.844 4.320 0.005 0.000 0.286 76 A C 1.148 178.758 177.584 0.044 0.000 1.097 76 A CA -0.607 51.448 52.037 0.031 0.000 0.821 76 A CB 0.552 19.566 19.000 0.023 0.000 1.076 76 A HN 0.122 nan 8.150 nan 0.000 0.490 77 I N -0.033 120.565 120.570 0.046 0.000 2.584 77 I HA -0.037 4.136 4.170 0.005 0.000 0.255 77 I C 1.504 177.658 176.117 0.061 0.000 1.145 77 I CA 1.395 62.729 61.300 0.057 0.000 1.462 77 I CB -0.040 37.991 38.000 0.052 0.000 1.102 77 I HN 0.822 nan 8.210 nan 0.000 0.433 78 T N -2.445 112.149 114.554 0.066 0.000 2.936 78 T HA 0.298 4.651 4.350 0.005 0.000 0.282 78 T C 0.179 174.938 174.700 0.100 0.000 1.003 78 T CA -0.588 61.571 62.100 0.098 0.000 1.005 78 T CB 1.444 70.402 68.868 0.149 0.000 1.097 78 T HN -0.160 nan 8.240 nan 0.000 0.532 79 T N 3.784 118.430 114.554 0.152 0.000 2.832 79 T HA 0.453 4.806 4.350 0.005 0.000 0.296 79 T C -2.318 172.423 174.700 0.068 0.000 0.968 79 T CA -0.605 61.569 62.100 0.124 0.000 1.107 79 T CB 0.540 69.499 68.868 0.151 0.000 0.916 79 T HN 0.541 nan 8.240 nan 0.000 0.517 80 P HA 0.285 nan 4.420 nan 0.000 0.279 80 P C -0.893 176.364 177.300 -0.071 0.000 1.239 80 P CA -0.558 62.508 63.100 -0.058 0.000 0.789 80 P CB 0.483 32.168 31.700 -0.025 0.000 0.933 81 V N 3.651 123.470 119.914 -0.158 0.000 2.408 81 V HA 0.099 4.222 4.120 0.005 0.000 0.267 81 V C 0.415 176.466 176.094 -0.071 0.000 1.047 81 V CA -0.363 61.861 62.300 -0.126 0.000 0.937 81 V CB 1.033 32.733 31.823 -0.205 0.000 0.999 81 V HN 0.249 nan 8.190 nan 0.000 0.472 82 V N 5.692 125.587 119.914 -0.032 0.000 2.288 82 V HA 0.264 4.387 4.120 0.005 0.000 0.266 82 V C 0.501 176.569 176.094 -0.043 0.000 1.048 82 V CA -0.524 61.766 62.300 -0.016 0.000 0.842 82 V CB 0.657 32.508 31.823 0.045 0.000 1.064 82 V HN 0.814 nan 8.190 nan 0.000 0.472 83 N N 3.513 122.175 118.700 -0.063 0.000 2.807 83 N HA 0.198 4.941 4.740 0.005 0.000 0.259 83 N C -0.079 175.365 175.510 -0.110 0.000 1.149 83 N CA 0.181 53.182 53.050 -0.083 0.000 1.042 83 N CB 1.246 39.689 38.487 -0.073 0.000 1.367 83 N HN 0.640 nan 8.380 nan 0.000 0.516 84 T N -1.136 113.321 114.554 -0.163 0.000 2.916 84 T HA 0.264 4.617 4.350 0.005 0.000 0.305 84 T C 0.861 175.366 174.700 -0.325 0.000 1.119 84 T CA -0.579 61.373 62.100 -0.246 0.000 1.008 84 T CB 0.970 69.627 68.868 -0.352 0.000 1.129 84 T HN 0.258 nan 8.240 nan 0.000 0.480 85 S N 1.773 117.297 115.700 -0.294 0.000 2.524 85 S HA 0.661 5.134 4.470 0.005 0.000 0.215 85 S C 0.547 174.944 174.600 -0.338 0.000 0.986 85 S CA 0.143 58.151 58.200 -0.320 0.000 0.911 85 S CB 0.249 63.347 63.200 -0.171 0.000 0.805 85 S HN 1.121 nan 8.310 nan 0.000 0.501 86 A N 0.291 122.901 122.820 -0.350 0.000 2.594 86 A HA 0.733 5.056 4.320 0.005 0.000 0.295 86 A C -1.981 175.329 177.584 -0.456 0.000 1.071 86 A CA -0.835 51.088 52.037 -0.190 0.000 0.685 86 A CB 0.817 19.880 19.000 0.104 0.000 1.285 86 A HN 0.312 nan 8.150 nan 0.000 0.405 87 Y N 0.339 120.676 120.300 0.060 0.000 2.393 87 Y HA 0.600 5.153 4.550 0.006 0.000 0.341 87 Y C 0.016 175.834 175.900 -0.138 0.000 0.988 87 Y CA -0.629 57.408 58.100 -0.105 0.000 1.078 87 Y CB 1.561 39.881 38.460 -0.233 0.000 1.203 87 Y HN 0.725 nan 8.280 nan 0.000 0.453 88 F N 0.355 120.244 119.950 -0.101 0.000 2.450 88 F HA 0.875 5.406 4.527 0.006 0.000 0.328 88 F C -1.552 174.053 175.800 -0.325 0.000 1.068 88 F CA -1.812 56.148 58.000 -0.067 0.000 1.007 88 F CB 0.786 39.792 39.000 0.010 0.000 1.251 88 F HN 0.154 nan 8.300 nan 0.000 0.492 89 F N 0.939 121.044 119.950 0.258 0.000 2.522 89 F HA 0.420 4.949 4.527 0.005 0.000 0.324 89 F C 1.104 177.069 175.800 0.275 0.000 1.077 89 F CA -0.968 57.111 58.000 0.132 0.000 0.944 89 F CB 1.431 40.474 39.000 0.072 0.000 1.175 89 F HN 0.484 nan 8.300 nan 0.000 0.468 90 N N 1.456 120.362 118.700 0.344 0.000 2.188 90 N HA -0.084 4.659 4.740 0.005 0.000 0.184 90 N C -0.379 175.252 175.510 0.203 0.000 1.018 90 N CA 1.069 54.282 53.050 0.272 0.000 0.858 90 N CB 0.066 38.664 38.487 0.186 0.000 0.989 90 N HN 0.617 nan 8.380 nan 0.000 0.426 91 K N -2.110 118.409 120.400 0.197 0.000 2.562 91 K HA 0.351 4.674 4.320 0.005 0.000 0.267 91 K C 0.118 176.788 176.600 0.116 0.000 0.938 91 K CA -0.585 55.782 56.287 0.133 0.000 0.840 91 K CB 0.847 33.404 32.500 0.094 0.000 1.390 91 K HN -0.362 nan 8.250 nan 0.000 0.428 92 T N 0.169 114.765 114.554 0.069 0.000 2.714 92 T HA -0.307 4.046 4.350 0.005 0.000 0.268 92 T C 1.894 176.610 174.700 0.026 0.000 1.036 92 T CA 2.412 64.527 62.100 0.025 0.000 1.148 92 T CB -0.358 68.518 68.868 0.013 0.000 0.856 92 T HN 0.762 nan 8.240 nan 0.000 0.462 93 S N 1.740 117.467 115.700 0.046 0.000 2.359 93 S HA -0.258 4.215 4.470 0.005 0.000 0.222 93 S C 1.947 176.588 174.600 0.068 0.000 1.038 93 S CA 1.848 60.076 58.200 0.047 0.000 1.051 93 S CB -0.468 62.761 63.200 0.050 0.000 0.944 93 S HN 0.677 nan 8.310 nan 0.000 0.433 94 E N 0.581 120.847 120.200 0.109 0.000 2.153 94 E HA -0.090 4.263 4.350 0.005 0.000 0.194 94 E C 2.093 178.823 176.600 0.217 0.000 0.988 94 E CA 1.091 57.592 56.400 0.168 0.000 0.811 94 E CB -0.341 29.481 29.700 0.203 0.000 0.746 94 E HN 0.528 nan 8.360 nan 0.000 0.466 95 L N 1.045 122.320 121.223 0.087 0.000 2.046 95 L HA -0.140 4.203 4.340 0.005 0.000 0.208 95 L C 1.963 178.821 176.870 -0.019 0.000 1.077 95 L CA 1.524 56.236 54.840 -0.214 0.000 0.747 95 L CB -0.181 41.592 42.059 -0.477 0.000 0.896 95 L HN 0.073 nan 8.230 nan 0.000 0.432 96 I N -0.487 120.081 120.570 -0.004 0.000 2.202 96 I HA -0.252 3.921 4.170 0.005 0.000 0.242 96 I C 2.128 178.256 176.117 0.019 0.000 1.091 96 I CA 1.190 62.485 61.300 -0.008 0.000 1.368 96 I CB -0.563 37.431 38.000 -0.010 0.000 1.058 96 I HN 0.260 nan 8.210 nan 0.000 0.410 97 D N 0.933 121.373 120.400 0.067 0.000 2.127 97 D HA -0.279 4.364 4.640 0.005 0.000 0.190 97 D C 1.928 178.285 176.300 0.095 0.000 1.000 97 D CA 1.647 55.692 54.000 0.076 0.000 0.839 97 D CB -0.582 40.282 40.800 0.106 0.000 0.955 97 D HN 0.309 nan 8.370 nan 0.000 0.446 98 F N 1.832 121.811 119.950 0.049 0.000 2.120 98 F HA -0.218 4.312 4.527 0.004 0.000 0.300 98 F C 1.861 177.677 175.800 0.027 0.000 1.095 98 F CA 1.441 59.484 58.000 0.071 0.000 1.249 98 F CB -0.068 39.061 39.000 0.214 0.000 0.995 98 F HN -0.207 nan 8.300 nan 0.000 0.480 99 K N 0.738 120.917 120.400 -0.368 0.000 2.283 99 K HA -0.101 4.222 4.320 0.005 0.000 0.202 99 K C 1.130 177.549 176.600 -0.302 0.000 1.048 99 K CA 1.253 57.258 56.287 -0.470 0.000 0.948 99 K CB -0.417 31.955 32.500 -0.212 0.000 0.742 99 K HN 0.564 nan 8.250 nan 0.000 0.458 100 E N 0.673 120.764 120.200 -0.182 0.000 2.437 100 E HA 0.048 4.401 4.350 0.005 0.000 0.195 100 E C -0.527 176.012 176.600 -0.101 0.000 1.029 100 E CA -0.240 56.091 56.400 -0.116 0.000 0.948 100 E CB 0.325 29.988 29.700 -0.063 0.000 1.082 100 E HN -0.074 nan 8.360 nan 0.000 0.456 101 K N 0.387 120.697 120.400 -0.149 0.000 3.069 101 K HA -0.227 4.096 4.320 0.005 0.000 0.267 101 K C 0.691 177.276 176.600 -0.026 0.000 1.082 101 K CA 0.463 56.695 56.287 -0.092 0.000 0.782 101 K CB -1.333 31.120 32.500 -0.078 0.000 1.230 101 K HN 0.143 nan 8.250 nan 0.000 0.488 102 R N -0.510 119.990 120.500 0.000 0.000 2.365 102 R HA 0.177 4.520 4.340 0.005 0.000 0.223 102 R C 0.616 176.950 176.300 0.057 0.000 0.899 102 R CA 0.056 56.170 56.100 0.024 0.000 1.059 102 R CB 0.512 30.825 30.300 0.021 0.000 1.086 102 R HN 0.225 nan 8.270 nan 0.000 0.522 103 R N -0.316 120.249 120.500 0.108 0.000 2.799 103 R HA 0.562 4.905 4.340 0.005 0.000 0.270 103 R C -1.950 174.483 176.300 0.221 0.000 1.010 103 R CA -0.539 55.649 56.100 0.147 0.000 0.916 103 R CB 1.918 32.337 30.300 0.199 0.000 1.228 103 R HN 0.005 nan 8.270 nan 0.000 0.469 104 A N 1.183 124.068 122.820 0.108 0.000 2.337 104 A HA 0.714 5.037 4.320 0.005 0.000 0.329 104 A C -1.024 176.465 177.584 -0.159 0.000 1.146 104 A CA -0.382 51.687 52.037 0.053 0.000 0.800 104 A CB 1.668 20.622 19.000 -0.077 0.000 1.220 104 A HN 0.668 nan 8.150 nan 0.000 0.472 105 S N 0.535 116.073 115.700 -0.270 0.000 2.565 105 S HA 0.529 5.002 4.470 0.005 0.000 0.274 105 S C -0.724 173.545 174.600 -0.552 0.000 1.144 105 S CA -0.455 57.332 58.200 -0.688 0.000 0.849 105 S CB 0.255 62.830 63.200 -1.042 0.000 1.103 105 S HN 0.535 nan 8.310 nan 0.000 0.455 106 F N 2.031 121.676 119.950 -0.509 0.000 2.512 106 F HA 0.346 4.875 4.527 0.004 0.000 0.296 106 F C 2.056 177.835 175.800 -0.036 0.000 1.110 106 F CA 1.055 58.849 58.000 -0.342 0.000 1.446 106 F CB -0.330 38.195 39.000 -0.791 0.000 1.092 106 F HN 0.958 nan 8.300 nan 0.000 0.554 107 E N -0.979 119.252 120.200 0.051 0.000 4.179 107 E HA -0.395 3.958 4.350 0.005 0.000 0.195 107 E C -0.283 176.688 176.600 0.618 0.000 1.268 107 E CA 1.915 58.525 56.400 0.350 0.000 2.263 107 E CB -1.261 28.733 29.700 0.490 0.000 1.863 107 E HN 0.291 nan 8.360 nan 0.000 0.334 108 Y N -0.125 120.408 120.300 0.388 0.000 2.509 108 Y HA 0.538 5.091 4.550 0.005 0.000 0.341 108 Y C 1.013 176.940 175.900 0.044 0.000 1.038 108 Y CA 0.104 58.265 58.100 0.100 0.000 1.089 108 Y CB 1.796 40.099 38.460 -0.261 0.000 1.241 108 Y HN 0.175 nan 8.280 nan 0.000 0.468 109 G N 2.732 111.106 108.800 -0.711 0.000 2.448 109 G HA2 -0.185 3.778 3.960 0.005 0.000 0.219 109 G HA3 -0.185 3.778 3.960 0.005 0.000 0.219 109 G C 1.434 176.019 174.900 -0.525 0.000 1.127 109 G CA 0.393 45.182 45.100 -0.518 0.000 0.766 109 G HN 0.642 nan 8.290 nan 0.000 0.552 110 R N -0.860 119.157 120.500 -0.806 0.000 2.280 110 R HA 0.006 4.349 4.340 0.005 0.000 0.207 110 R C 0.850 176.989 176.300 -0.267 0.000 1.043 110 R CA 0.533 56.343 56.100 -0.483 0.000 1.006 110 R CB -0.015 30.042 30.300 -0.405 0.000 0.885 110 R HN 0.511 nan 8.270 nan 0.000 0.467 111 Y N -1.640 118.584 120.300 -0.126 0.000 2.467 111 Y HA 0.433 4.986 4.550 0.005 0.000 0.250 111 Y C 0.896 176.774 175.900 -0.037 0.000 1.155 111 Y CA -0.186 57.760 58.100 -0.257 0.000 1.249 111 Y CB 0.978 39.289 38.460 -0.248 0.000 1.146 111 Y HN 0.039 nan 8.280 nan 0.000 0.524 112 G N 0.269 109.032 108.800 -0.061 0.000 2.352 112 G HA2 0.263 4.226 3.960 0.005 0.000 0.302 112 G HA3 0.263 4.226 3.960 0.005 0.000 0.302 112 G C -2.083 172.208 174.900 -1.015 0.000 1.370 112 G CA -0.947 43.846 45.100 -0.513 0.000 0.918 112 G HN 0.094 nan 8.290 nan 0.000 0.610 113 N N 0.060 117.822 118.700 -1.563 0.000 2.710 113 N HA 0.393 5.136 4.740 0.005 0.000 0.257 113 N C -2.256 172.886 175.510 -0.614 0.000 1.140 113 N CA -0.974 51.536 53.050 -0.899 0.000 0.953 113 N CB 2.793 41.105 38.487 -0.292 0.000 1.664 113 N HN 0.190 nan 8.380 nan 0.000 0.497 114 P HA -0.122 nan 4.420 nan 0.000 0.214 114 P C 1.219 178.561 177.300 0.071 0.000 1.163 114 P CA 1.867 65.073 63.100 0.177 0.000 0.883 114 P CB -0.073 31.756 31.700 0.215 0.000 0.788 115 T N -2.106 112.469 114.554 0.034 0.000 3.098 115 T HA -0.023 4.330 4.350 0.005 0.000 0.266 115 T C 1.535 176.245 174.700 0.018 0.000 1.145 115 T CA 1.582 63.705 62.100 0.040 0.000 1.092 115 T CB -0.817 68.074 68.868 0.039 0.000 0.908 115 T HN 0.050 nan 8.240 nan 0.000 0.526 116 T N 0.727 115.260 114.554 -0.034 0.000 3.033 116 T HA 0.068 4.421 4.350 0.005 0.000 0.248 116 T C 2.029 176.714 174.700 -0.026 0.000 1.040 116 T CA 1.026 63.099 62.100 -0.046 0.000 1.133 116 T CB -0.041 68.771 68.868 -0.093 0.000 0.895 116 T HN 0.404 nan 8.240 nan 0.000 0.465 117 V N 0.799 120.708 119.914 -0.008 0.000 2.392 117 V HA -0.124 3.999 4.120 0.005 0.000 0.249 117 V C 2.448 178.568 176.094 0.044 0.000 1.059 117 V CA 1.192 63.525 62.300 0.056 0.000 1.051 117 V CB -1.624 30.300 31.823 0.168 0.000 0.658 117 V HN 0.257 nan 8.190 nan 0.000 0.455 118 V N 0.432 120.370 119.914 0.040 0.000 2.252 118 V HA -0.275 3.848 4.120 0.005 0.000 0.249 118 V C 2.557 178.640 176.094 -0.017 0.000 1.056 118 V CA 2.597 64.909 62.300 0.020 0.000 1.022 118 V CB -0.740 31.100 31.823 0.028 0.000 0.641 118 V HN 0.591 nan 8.190 nan 0.000 0.445 119 L N -0.137 121.073 121.223 -0.022 0.000 2.191 119 L HA -0.148 4.195 4.340 0.005 0.000 0.212 119 L C 2.238 179.083 176.870 -0.043 0.000 1.103 119 L CA 1.854 56.667 54.840 -0.046 0.000 0.769 119 L CB -0.701 41.330 42.059 -0.046 0.000 0.908 119 L HN 0.386 nan 8.230 nan 0.000 0.438 120 E N -0.586 119.601 120.200 -0.021 0.000 2.072 120 E HA -0.179 4.174 4.350 0.005 0.000 0.190 120 E C 1.923 178.516 176.600 -0.012 0.000 0.982 120 E CA 1.279 57.672 56.400 -0.012 0.000 0.803 120 E CB 0.017 29.724 29.700 0.013 0.000 0.755 120 E HN 0.649 nan 8.360 nan 0.000 0.453 121 E N 0.611 120.806 120.200 -0.009 0.000 2.216 121 E HA -0.137 4.216 4.350 0.005 0.000 0.192 121 E C 1.939 178.494 176.600 -0.075 0.000 0.988 121 E CA 0.480 56.871 56.400 -0.014 0.000 0.834 121 E CB 0.075 29.784 29.700 0.015 0.000 0.772 121 E HN 0.069 nan 8.360 nan 0.000 0.479 122 K N 1.329 121.668 120.400 -0.101 0.000 2.001 122 K HA -0.111 4.212 4.320 0.005 0.000 0.208 122 K C 2.057 178.585 176.600 -0.121 0.000 1.048 122 K CA 0.951 57.146 56.287 -0.154 0.000 0.932 122 K CB -0.006 32.409 32.500 -0.141 0.000 0.715 122 K HN 0.002 nan 8.250 nan 0.000 0.437 123 I N 0.843 121.361 120.570 -0.088 0.000 2.315 123 I HA -0.228 3.945 4.170 0.005 0.000 0.248 123 I C 2.203 178.291 176.117 -0.049 0.000 1.117 123 I CA 0.879 62.133 61.300 -0.076 0.000 1.404 123 I CB -0.068 37.891 38.000 -0.067 0.000 1.071 123 I HN 0.147 nan 8.210 nan 0.000 0.419 124 S N 0.485 116.164 115.700 -0.034 0.000 2.383 124 S HA -0.192 4.281 4.470 0.005 0.000 0.229 124 S C 2.221 176.813 174.600 -0.013 0.000 1.030 124 S CA 1.337 59.531 58.200 -0.010 0.000 1.002 124 S CB -0.302 62.900 63.200 0.004 0.000 0.829 124 S HN 0.554 nan 8.310 nan 0.000 0.467 125 A N 1.463 124.260 122.820 -0.039 0.000 1.855 125 A HA 0.003 4.326 4.320 0.005 0.000 0.215 125 A C 2.105 179.666 177.584 -0.038 0.000 1.191 125 A CA 1.113 53.127 52.037 -0.037 0.000 0.613 125 A CB -0.803 18.138 19.000 -0.099 0.000 0.829 125 A HN 0.442 nan 8.150 nan 0.000 0.442 126 L N -0.373 120.814 121.223 -0.060 0.000 2.013 126 L HA -0.200 4.143 4.340 0.005 0.000 0.212 126 L C 2.343 179.198 176.870 -0.026 0.000 1.073 126 L CA 1.561 56.369 54.840 -0.054 0.000 0.753 126 L CB -0.549 41.465 42.059 -0.076 0.000 0.890 126 L HN 0.421 nan 8.230 nan 0.000 0.432 127 E N -0.106 120.088 120.200 -0.010 0.000 2.481 127 E HA -0.009 4.344 4.350 0.005 0.000 0.195 127 E C 1.365 177.976 176.600 0.017 0.000 1.047 127 E CA 0.753 57.164 56.400 0.019 0.000 0.867 127 E CB 0.070 29.798 29.700 0.046 0.000 0.858 127 E HN 0.551 nan 8.360 nan 0.000 0.513 128 G N 1.731 110.535 108.800 0.008 0.000 2.249 128 G HA2 -0.306 3.657 3.960 0.005 0.000 0.273 128 G HA3 -0.306 3.657 3.960 0.005 0.000 0.273 128 G C 0.439 175.351 174.900 0.020 0.000 1.036 128 G CA 0.450 45.557 45.100 0.013 0.000 0.824 128 G HN 0.497 nan 8.290 nan 0.000 0.504 129 A N -0.950 121.883 122.820 0.021 0.000 2.287 129 A HA 0.768 5.091 4.320 0.005 0.000 0.273 129 A C 1.112 178.711 177.584 0.024 0.000 1.091 129 A CA 0.768 52.821 52.037 0.025 0.000 0.817 129 A CB 0.627 19.644 19.000 0.028 0.000 1.069 129 A HN 0.511 nan 8.150 nan 0.000 0.492 130 E N -0.554 119.660 120.200 0.024 0.000 2.230 130 E HA 0.091 4.444 4.350 0.005 0.000 0.192 130 E C 0.305 176.920 176.600 0.026 0.000 0.987 130 E CA 0.941 57.356 56.400 0.024 0.000 0.841 130 E CB 0.147 29.860 29.700 0.022 0.000 0.783 130 E HN 0.634 nan 8.360 nan 0.000 0.481 131 S N -1.291 114.424 115.700 0.024 0.000 2.565 131 S HA 0.363 4.836 4.470 0.005 0.000 0.274 131 S C -1.280 173.331 174.600 0.018 0.000 1.144 131 S CA -0.798 57.417 58.200 0.025 0.000 0.849 131 S CB 1.889 65.105 63.200 0.026 0.000 1.103 131 S HN -0.013 nan 8.310 nan 0.000 0.455 132 T N 2.911 117.474 114.554 0.015 0.000 2.900 132 T HA 0.674 5.027 4.350 0.005 0.000 0.295 132 T C -1.558 173.136 174.700 -0.009 0.000 1.044 132 T CA -0.453 61.648 62.100 0.003 0.000 0.995 132 T CB 1.424 70.292 68.868 0.001 0.000 1.072 132 T HN 0.671 nan 8.240 nan 0.000 0.473 133 L N 3.222 124.424 121.223 -0.035 0.000 2.356 133 L HA 0.712 5.055 4.340 0.005 0.000 0.277 133 L C -1.605 175.201 176.870 -0.106 0.000 0.996 133 L CA -0.575 54.218 54.840 -0.077 0.000 0.822 133 L CB 1.062 43.048 42.059 -0.122 0.000 1.256 133 L HN 0.583 nan 8.230 nan 0.000 0.413 134 L N 5.452 126.613 121.223 -0.103 0.000 2.309 134 L HA 0.618 4.961 4.340 0.005 0.000 0.282 134 L C -0.159 176.627 176.870 -0.140 0.000 1.036 134 L CA 0.055 54.837 54.840 -0.097 0.000 0.806 134 L CB 1.728 43.754 42.059 -0.055 0.000 1.220 134 L HN 0.747 nan 8.230 nan 0.000 0.429 135 M N 0.726 120.256 119.600 -0.118 0.000 2.788 135 M HA 0.490 4.973 4.480 0.005 0.000 0.291 135 M C 0.846 177.129 176.300 -0.029 0.000 1.213 135 M CA -0.296 54.952 55.300 -0.086 0.000 0.768 135 M CB 1.647 34.169 32.600 -0.131 0.000 1.766 135 M HN 0.541 nan 8.290 nan 0.000 0.460 136 A N -0.159 122.665 122.820 0.006 0.000 2.019 136 A HA 0.141 4.464 4.320 0.005 0.000 0.219 136 A C 0.664 178.224 177.584 -0.040 0.000 1.164 136 A CA 1.774 53.805 52.037 -0.010 0.000 0.644 136 A CB -0.502 18.500 19.000 0.003 0.000 0.805 136 A HN 0.827 nan 8.150 nan 0.000 0.449 137 S N -5.131 110.536 115.700 -0.054 0.000 2.636 137 S HA 0.494 4.967 4.470 0.005 0.000 0.266 137 S C 0.940 175.486 174.600 -0.091 0.000 1.147 137 S CA 0.192 58.348 58.200 -0.074 0.000 0.815 137 S CB 0.601 63.759 63.200 -0.070 0.000 1.119 137 S HN 0.805 nan 8.310 nan 0.000 0.470 138 G N 0.684 109.418 108.800 -0.110 0.000 2.421 138 G HA2 -0.071 3.892 3.960 0.005 0.000 0.216 138 G HA3 -0.071 3.892 3.960 0.005 0.000 0.216 138 G C 1.211 176.031 174.900 -0.133 0.000 1.171 138 G CA 1.065 46.090 45.100 -0.126 0.000 0.775 138 G HN 0.542 nan 8.290 nan 0.000 0.543 139 M N 0.280 119.806 119.600 -0.124 0.000 2.213 139 M HA -0.031 4.452 4.480 0.005 0.000 0.263 139 M C 2.636 178.832 176.300 -0.173 0.000 1.062 139 M CA 0.481 55.703 55.300 -0.129 0.000 1.105 139 M CB -1.387 31.169 32.600 -0.075 0.000 1.385 139 M HN 0.405 nan 8.290 nan 0.000 0.417 140 C N 0.270 119.493 119.300 -0.130 0.000 2.446 140 C HA -0.010 4.453 4.460 0.005 0.000 0.277 140 C C 2.921 177.831 174.990 -0.135 0.000 1.275 140 C CA 1.206 60.154 59.018 -0.117 0.000 1.727 140 C CB -1.093 26.610 27.740 -0.060 0.000 2.010 140 C HN 0.588 nan 8.230 nan 0.000 0.486 141 A N 0.309 123.050 122.820 -0.131 0.000 1.873 141 A HA -0.084 4.239 4.320 0.005 0.000 0.215 141 A C 2.354 179.843 177.584 -0.158 0.000 1.186 141 A CA 2.345 54.303 52.037 -0.132 0.000 0.616 141 A CB -1.013 17.925 19.000 -0.104 0.000 0.823 141 A HN 0.638 nan 8.150 nan 0.000 0.442 142 S N -0.511 115.074 115.700 -0.191 0.000 2.359 142 S HA -0.154 4.319 4.470 0.005 0.000 0.224 142 S C 2.081 176.472 174.600 -0.348 0.000 1.035 142 S CA 1.852 59.886 58.200 -0.277 0.000 1.018 142 S CB -0.737 62.289 63.200 -0.289 0.000 0.876 142 S HN 0.655 nan 8.310 nan 0.000 0.448 143 T N 2.168 116.467 114.554 -0.425 0.000 2.708 143 T HA -0.060 4.293 4.350 0.005 0.000 0.266 143 T C 1.948 176.473 174.700 -0.290 0.000 1.037 143 T CA 1.300 63.028 62.100 -0.621 0.000 1.146 143 T CB -0.409 67.989 68.868 -0.784 0.000 0.865 143 T HN 0.165 nan 8.240 nan 0.000 0.435 144 V N 2.121 121.930 119.914 -0.175 0.000 2.407 144 V HA -0.177 3.947 4.120 0.005 0.000 0.248 144 V C 2.448 178.512 176.094 -0.051 0.000 1.055 144 V CA 1.789 64.051 62.300 -0.064 0.000 1.049 144 V CB -0.624 31.185 31.823 -0.023 0.000 0.662 144 V HN 0.535 nan 8.190 nan 0.000 0.455 145 M N -0.588 118.958 119.600 -0.090 0.000 2.086 145 M HA -0.170 4.313 4.480 0.005 0.000 0.261 145 M C 2.186 178.457 176.300 -0.048 0.000 1.067 145 M CA 2.085 57.343 55.300 -0.069 0.000 1.116 145 M CB -0.280 32.266 32.600 -0.090 0.000 1.348 145 M HN 0.285 nan 8.290 nan 0.000 0.407 146 L N 0.479 121.661 121.223 -0.068 0.000 2.046 146 L HA -0.232 4.111 4.340 0.005 0.000 0.208 146 L C 2.473 179.382 176.870 0.065 0.000 1.077 146 L CA 1.110 55.949 54.840 -0.001 0.000 0.747 146 L CB -0.615 41.481 42.059 0.062 0.000 0.896 146 L HN 0.379 nan 8.230 nan 0.000 0.432 147 L N -0.782 120.499 121.223 0.098 0.000 2.141 147 L HA -0.166 4.177 4.340 0.005 0.000 0.209 147 L C 2.657 179.560 176.870 0.055 0.000 1.094 147 L CA 1.001 55.904 54.840 0.104 0.000 0.763 147 L CB -0.551 41.586 42.059 0.130 0.000 0.908 147 L HN 0.248 nan 8.230 nan 0.000 0.437 148 A N -0.632 122.208 122.820 0.033 0.000 1.984 148 A HA 0.062 4.385 4.320 0.005 0.000 0.214 148 A C 2.109 179.705 177.584 0.020 0.000 1.173 148 A CA 0.657 52.708 52.037 0.023 0.000 0.673 148 A CB -0.115 18.892 19.000 0.011 0.000 0.830 148 A HN 0.328 nan 8.150 nan 0.000 0.453 149 L N -0.557 120.678 121.223 0.020 0.000 2.357 149 L HA 0.125 4.468 4.340 0.005 0.000 0.211 149 L C 0.009 176.899 176.870 0.033 0.000 1.075 149 L CA 0.146 55.001 54.840 0.024 0.000 0.830 149 L CB 0.084 42.158 42.059 0.025 0.000 0.996 149 L HN 0.033 nan 8.230 nan 0.000 0.467 150 V N 2.121 122.055 119.914 0.034 0.000 2.385 150 V HA 0.220 4.343 4.120 0.005 0.000 0.269 150 V C -1.962 174.151 176.094 0.033 0.000 1.043 150 V CA -1.397 60.925 62.300 0.037 0.000 0.906 150 V CB 0.680 32.522 31.823 0.031 0.000 0.995 150 V HN 0.032 nan 8.190 nan 0.000 0.467 151 P HA 0.307 nan 4.420 nan 0.000 0.274 151 P C -0.343 176.972 177.300 0.026 0.000 1.256 151 P CA -0.375 62.742 63.100 0.030 0.000 0.795 151 P CB 0.546 32.265 31.700 0.032 0.000 1.038 152 A N 0.722 123.554 122.820 0.021 0.000 2.462 152 A HA 0.438 4.761 4.320 0.005 0.000 0.243 152 A C 1.513 179.110 177.584 0.021 0.000 1.076 152 A CA 0.647 52.693 52.037 0.015 0.000 0.773 152 A CB -1.461 17.546 19.000 0.012 0.000 1.010 152 A HN 0.871 nan 8.150 nan 0.000 0.493 153 G N 1.457 110.269 108.800 0.020 0.000 2.245 153 G HA2 -0.083 3.880 3.960 0.005 0.000 0.264 153 G HA3 -0.083 3.880 3.960 0.005 0.000 0.264 153 G C 1.097 176.030 174.900 0.054 0.000 0.985 153 G CA 0.818 45.937 45.100 0.032 0.000 0.625 153 G HN 2.005 nan 8.290 nan 0.000 0.536 154 G N -0.757 108.076 108.800 0.054 0.000 2.716 154 G HA2 0.447 4.410 3.960 0.005 0.000 0.251 154 G HA3 0.447 4.410 3.960 0.005 0.000 0.251 154 G C -0.251 174.722 174.900 0.122 0.000 1.224 154 G CA 0.511 45.661 45.100 0.082 0.000 0.891 154 G HN 0.933 nan 8.290 nan 0.000 0.561 155 H N -1.159 117.938 119.070 0.045 0.000 2.524 155 H HA 0.666 5.225 4.556 0.005 0.000 0.353 155 H C -0.667 174.707 175.328 0.078 0.000 1.136 155 H CA -0.835 55.246 56.048 0.056 0.000 1.193 155 H CB 1.363 31.158 29.762 0.056 0.000 1.558 155 H HN 0.308 nan 8.280 nan 0.000 0.515 156 I N 4.718 125.021 120.570 -0.446 0.000 2.785 156 I HA 0.444 4.617 4.170 0.005 0.000 0.302 156 I C -1.133 174.858 176.117 -0.211 0.000 1.069 156 I CA -1.102 60.090 61.300 -0.180 0.000 1.045 156 I CB 2.097 40.043 38.000 -0.090 0.000 1.236 156 I HN 0.383 nan 8.210 nan 0.000 0.429 157 V N 3.944 123.915 119.914 0.095 0.000 2.623 157 V HA 0.573 4.696 4.120 0.005 0.000 0.304 157 V C -0.374 175.879 176.094 0.266 0.000 1.054 157 V CA -0.337 62.103 62.300 0.233 0.000 0.882 157 V CB 2.046 34.112 31.823 0.404 0.000 1.002 157 V HN 0.906 nan 8.190 nan 0.000 0.424 158 T N -0.108 114.559 114.554 0.189 0.000 2.816 158 T HA 0.645 4.998 4.350 0.005 0.000 0.299 158 T C -0.083 174.692 174.700 0.126 0.000 1.230 158 T CA -0.185 61.964 62.100 0.082 0.000 1.007 158 T CB 1.888 70.813 68.868 0.095 0.000 1.289 158 T HN 0.823 nan 8.240 nan 0.000 0.508 159 T N -1.174 113.419 114.554 0.064 0.000 2.754 159 T HA 0.343 4.696 4.350 0.005 0.000 0.286 159 T C 1.615 176.329 174.700 0.024 0.000 0.997 159 T CA 0.334 62.478 62.100 0.073 0.000 0.982 159 T CB 0.325 69.223 68.868 0.050 0.000 1.027 159 T HN 1.053 nan 8.240 nan 0.000 0.529 160 T N -2.341 112.211 114.554 -0.004 0.000 3.118 160 T HA 0.088 4.441 4.350 0.005 0.000 0.260 160 T C 0.672 175.226 174.700 -0.243 0.000 1.139 160 T CA 0.556 62.568 62.100 -0.147 0.000 1.085 160 T CB -0.340 68.474 68.868 -0.091 0.000 0.934 160 T HN 0.627 nan 8.240 nan 0.000 0.518 161 D N 0.397 120.747 120.400 -0.083 0.000 2.342 161 D HA 0.227 4.870 4.640 0.005 0.000 0.221 161 D C 0.391 176.699 176.300 0.012 0.000 1.101 161 D CA -0.363 53.614 54.000 -0.038 0.000 0.837 161 D CB -0.288 40.529 40.800 0.028 0.000 0.938 161 D HN 0.441 nan 8.370 nan 0.000 0.508 162 C N 1.477 120.787 119.300 0.017 0.000 2.597 162 C HA -0.053 4.410 4.460 0.005 0.000 0.412 162 C C 0.619 175.716 174.990 0.178 0.000 1.348 162 C CA -0.472 58.612 59.018 0.111 0.000 1.769 162 C CB -0.873 26.948 27.740 0.136 0.000 2.641 162 C HN 0.348 nan 8.230 nan 0.000 0.612 163 Y N 5.397 125.770 120.300 0.122 0.000 2.881 163 Y HA 0.036 4.590 4.550 0.006 0.000 0.335 163 Y C 1.630 177.587 175.900 0.094 0.000 1.263 163 Y CA 1.148 59.322 58.100 0.123 0.000 1.572 163 Y CB 0.153 38.701 38.460 0.147 0.000 1.237 163 Y HN 0.899 nan 8.280 nan 0.000 0.568 164 R N 3.698 124.048 120.500 -0.250 0.000 2.143 164 R HA -0.324 4.019 4.340 0.005 0.000 0.239 164 R C 2.043 178.271 176.300 -0.121 0.000 1.126 164 R CA 2.689 58.672 56.100 -0.195 0.000 0.927 164 R CB -0.196 29.897 30.300 -0.345 0.000 0.860 164 R HN 0.746 nan 8.270 nan 0.000 0.433 165 K N -0.725 119.547 120.400 -0.213 0.000 2.059 165 K HA -0.154 4.169 4.320 0.005 0.000 0.212 165 K C 2.004 178.678 176.600 0.123 0.000 1.050 165 K CA 2.526 58.806 56.287 -0.012 0.000 0.927 165 K CB -0.437 32.099 32.500 0.060 0.000 0.714 165 K HN 0.325 nan 8.250 nan 0.000 0.447 166 T N -0.278 114.407 114.554 0.218 0.000 2.788 166 T HA -0.142 4.211 4.350 0.005 0.000 0.268 166 T C 1.794 176.617 174.700 0.205 0.000 1.044 166 T CA 1.555 63.783 62.100 0.215 0.000 1.139 166 T CB -0.226 68.792 68.868 0.251 0.000 0.867 166 T HN 0.233 nan 8.240 nan 0.000 0.454 167 R N 0.882 121.477 120.500 0.158 0.000 2.073 167 R HA 0.062 4.405 4.340 0.005 0.000 0.234 167 R C 2.264 178.625 176.300 0.102 0.000 1.134 167 R CA 1.243 57.414 56.100 0.119 0.000 0.952 167 R CB -0.610 29.740 30.300 0.083 0.000 0.850 167 R HN 0.382 nan 8.270 nan 0.000 0.433 168 I N -0.038 120.589 120.570 0.094 0.000 2.208 168 I HA -0.280 3.893 4.170 0.005 0.000 0.245 168 I C 2.030 178.204 176.117 0.095 0.000 1.097 168 I CA 1.391 62.737 61.300 0.077 0.000 1.363 168 I CB -0.340 37.697 38.000 0.062 0.000 1.051 168 I HN 0.204 nan 8.210 nan 0.000 0.413 169 F N 1.558 121.509 119.950 0.001 0.000 2.171 169 F HA -0.179 4.351 4.527 0.005 0.000 0.300 169 F C 2.216 178.007 175.800 -0.015 0.000 1.090 169 F CA 1.613 59.607 58.000 -0.009 0.000 1.293 169 F CB -0.169 38.819 39.000 -0.019 0.000 1.013 169 F HN -0.088 nan 8.300 nan 0.000 0.486 170 I N -0.149 120.435 120.570 0.024 0.000 2.546 170 I HA -0.174 3.999 4.170 0.005 0.000 0.255 170 I C 1.627 177.683 176.117 -0.103 0.000 1.163 170 I CA 1.250 62.506 61.300 -0.073 0.000 1.457 170 I CB -0.405 37.622 38.000 0.045 0.000 1.092 170 I HN 0.203 nan 8.210 nan 0.000 0.434 171 E N -0.360 119.807 120.200 -0.055 0.000 2.476 171 E HA -0.034 4.319 4.350 0.005 0.000 0.199 171 E C 1.738 178.303 176.600 -0.057 0.000 1.021 171 E CA 0.910 57.287 56.400 -0.037 0.000 0.907 171 E CB 0.414 30.123 29.700 0.015 0.000 0.974 171 E HN 0.508 nan 8.360 nan 0.000 0.489 172 T N -2.278 112.218 114.554 -0.096 0.000 2.989 172 T HA 0.134 4.487 4.350 0.005 0.000 0.250 172 T C 1.644 176.258 174.700 -0.143 0.000 0.981 172 T CA -0.201 61.847 62.100 -0.086 0.000 0.980 172 T CB 0.206 69.049 68.868 -0.042 0.000 1.133 172 T HN -0.104 nan 8.240 nan 0.000 0.489 173 I N 1.534 121.936 120.570 -0.279 0.000 2.499 173 I HA 0.283 4.456 4.170 0.005 0.000 0.243 173 I C 2.549 178.446 176.117 -0.367 0.000 1.085 173 I CA 0.445 61.535 61.300 -0.351 0.000 1.422 173 I CB -1.324 36.330 38.000 -0.578 0.000 1.165 173 I HN 0.210 nan 8.210 nan 0.000 0.440 174 L N 1.735 122.642 121.223 -0.527 0.000 2.089 174 L HA -0.172 4.171 4.340 0.005 0.000 0.213 174 L C -0.195 176.572 176.870 -0.171 0.000 1.079 174 L CA 1.824 56.463 54.840 -0.335 0.000 0.758 174 L CB -2.126 39.745 42.059 -0.313 0.000 0.891 174 L HN 0.210 nan 8.230 nan 0.000 0.433 175 P HA -0.178 nan 4.420 nan 0.000 0.220 175 P C 1.267 178.531 177.300 -0.060 0.000 1.148 175 P CA 1.330 64.384 63.100 -0.077 0.000 0.803 175 P CB -0.043 31.621 31.700 -0.061 0.000 0.782 176 K N -0.180 120.175 120.400 -0.075 0.000 2.160 176 K HA -0.084 4.239 4.320 0.005 0.000 0.206 176 K C 1.865 178.443 176.600 -0.036 0.000 1.047 176 K CA 1.521 57.777 56.287 -0.051 0.000 0.930 176 K CB -0.403 32.063 32.500 -0.057 0.000 0.720 176 K HN 0.273 nan 8.250 nan 0.000 0.450 177 M N -0.927 118.647 119.600 -0.043 0.000 2.493 177 M HA 0.250 4.733 4.480 0.005 0.000 0.244 177 M C 0.693 176.984 176.300 -0.015 0.000 1.182 177 M CA 0.385 55.671 55.300 -0.024 0.000 0.981 177 M CB 0.811 33.398 32.600 -0.022 0.000 1.551 177 M HN 0.244 nan 8.290 nan 0.000 0.476 178 G N 2.195 110.984 108.800 -0.017 0.000 2.155 178 G HA2 -0.259 3.704 3.960 0.005 0.000 0.257 178 G HA3 -0.259 3.704 3.960 0.005 0.000 0.257 178 G C 0.017 174.919 174.900 0.003 0.000 0.983 178 G CA -0.163 44.936 45.100 -0.003 0.000 0.676 178 G HN 0.552 nan 8.290 nan 0.000 0.528 179 I N 2.041 122.601 120.570 -0.017 0.000 2.406 179 I HA 0.294 4.467 4.170 0.005 0.000 0.293 179 I C 1.142 177.245 176.117 -0.023 0.000 1.101 179 I CA 0.468 61.759 61.300 -0.015 0.000 1.334 179 I CB 0.964 38.940 38.000 -0.039 0.000 1.421 179 I HN 0.175 nan 8.210 nan 0.000 0.513 180 T N 5.563 120.126 114.554 0.015 0.000 2.922 180 T HA 0.764 5.117 4.350 0.005 0.000 0.285 180 T C -0.293 174.335 174.700 -0.121 0.000 1.005 180 T CA -0.504 61.611 62.100 0.024 0.000 1.061 180 T CB 1.035 69.988 68.868 0.141 0.000 1.007 180 T HN 0.629 nan 8.240 nan 0.000 0.502 181 A N 2.600 125.349 122.820 -0.118 0.000 2.423 181 A HA 0.736 5.059 4.320 0.005 0.000 0.304 181 A C -0.251 177.290 177.584 -0.073 0.000 1.104 181 A CA -0.736 51.157 52.037 -0.241 0.000 0.757 181 A CB 1.888 20.829 19.000 -0.099 0.000 1.313 181 A HN 0.766 nan 8.150 nan 0.000 0.423 182 T N 1.249 115.768 114.554 -0.059 0.000 2.815 182 T HA 0.487 4.840 4.350 0.005 0.000 0.289 182 T C -1.006 173.777 174.700 0.139 0.000 1.000 182 T CA -0.147 62.047 62.100 0.156 0.000 0.958 182 T CB 0.836 69.920 68.868 0.360 0.000 0.944 182 T HN 0.464 nan 8.240 nan 0.000 0.442 183 V N 6.835 126.829 119.914 0.132 0.000 2.350 183 V HA 0.521 4.644 4.120 0.005 0.000 0.276 183 V C 0.448 176.626 176.094 0.139 0.000 1.028 183 V CA -0.642 61.737 62.300 0.132 0.000 0.860 183 V CB 0.344 32.243 31.823 0.126 0.000 0.990 183 V HN 0.775 nan 8.190 nan 0.000 0.453 184 I N 1.111 121.769 120.570 0.146 0.000 3.449 184 I HA 0.740 4.913 4.170 0.005 0.000 0.294 184 I C -0.252 175.935 176.117 0.118 0.000 1.163 184 I CA -0.957 60.421 61.300 0.130 0.000 1.010 184 I CB 1.860 39.938 38.000 0.130 0.000 1.307 184 I HN 0.498 nan 8.210 nan 0.000 0.518 185 D N 1.011 121.470 120.400 0.099 0.000 2.255 185 D HA 0.350 4.993 4.640 0.005 0.000 0.249 185 D C -1.912 174.441 176.300 0.088 0.000 1.078 185 D CA -1.884 52.167 54.000 0.084 0.000 0.896 185 D CB 1.725 42.565 40.800 0.067 0.000 1.194 185 D HN 0.261 nan 8.370 nan 0.000 0.429 186 P HA -0.183 nan 4.420 nan 0.000 0.216 186 P C 0.606 177.954 177.300 0.079 0.000 1.153 186 P CA 1.614 64.767 63.100 0.090 0.000 0.858 186 P CB 0.087 31.828 31.700 0.068 0.000 0.789 187 A N -0.684 122.170 122.820 0.057 0.000 1.898 187 A HA -0.095 4.228 4.320 0.005 0.000 0.214 187 A C 1.372 178.980 177.584 0.040 0.000 1.183 187 A CA 0.700 52.766 52.037 0.048 0.000 0.622 187 A CB -1.397 17.628 19.000 0.041 0.000 0.824 187 A HN 0.077 nan 8.150 nan 0.000 0.444 188 D N 0.874 121.298 120.400 0.040 0.000 2.449 188 D HA 0.066 4.709 4.640 0.005 0.000 0.278 188 D C 0.959 177.266 176.300 0.012 0.000 1.417 188 D CA 0.248 54.266 54.000 0.030 0.000 1.192 188 D CB 0.220 41.043 40.800 0.039 0.000 1.129 188 D HN 0.059 nan 8.370 nan 0.000 0.539 189 V N 3.376 123.289 119.914 -0.002 0.000 2.871 189 V HA -0.032 4.091 4.120 0.005 0.000 0.256 189 V C 2.419 178.493 176.094 -0.034 0.000 1.082 189 V CA 1.469 63.748 62.300 -0.034 0.000 1.105 189 V CB -0.027 31.777 31.823 -0.031 0.000 0.713 189 V HN 0.613 nan 8.190 nan 0.000 0.473 190 G N 0.211 109.003 108.800 -0.013 0.000 2.418 190 G HA2 -0.193 3.770 3.960 0.005 0.000 0.217 190 G HA3 -0.193 3.770 3.960 0.005 0.000 0.217 190 G C 1.752 176.647 174.900 -0.008 0.000 1.158 190 G CA 0.971 46.065 45.100 -0.010 0.000 0.771 190 G HN 0.573 nan 8.290 nan 0.000 0.545 191 A N 0.377 123.199 122.820 0.002 0.000 1.933 191 A HA 0.086 4.409 4.320 0.005 0.000 0.218 191 A C 2.334 179.921 177.584 0.004 0.000 1.175 191 A CA 1.570 53.617 52.037 0.016 0.000 0.628 191 A CB -0.358 18.665 19.000 0.038 0.000 0.814 191 A HN 0.468 nan 8.150 nan 0.000 0.444 192 L N -0.413 120.791 121.223 -0.033 0.000 2.141 192 L HA -0.055 4.288 4.340 0.005 0.000 0.209 192 L C 2.103 178.926 176.870 -0.078 0.000 1.094 192 L CA 2.345 57.130 54.840 -0.092 0.000 0.763 192 L CB -0.285 41.634 42.059 -0.233 0.000 0.908 192 L HN 0.538 nan 8.230 nan 0.000 0.437 193 E N -1.017 119.149 120.200 -0.058 0.000 2.158 193 E HA -0.182 4.171 4.350 0.005 0.000 0.191 193 E C 2.073 178.660 176.600 -0.022 0.000 0.982 193 E CA 0.850 57.224 56.400 -0.043 0.000 0.823 193 E CB -0.005 29.673 29.700 -0.036 0.000 0.766 193 E HN 0.503 nan 8.360 nan 0.000 0.468 194 L N 0.340 121.555 121.223 -0.012 0.000 2.023 194 L HA 0.038 4.381 4.340 0.005 0.000 0.205 194 L C 2.226 179.094 176.870 -0.004 0.000 1.073 194 L CA 1.933 56.770 54.840 -0.005 0.000 0.745 194 L CB -0.488 41.573 42.059 0.003 0.000 0.900 194 L HN 0.088 nan 8.230 nan 0.000 0.435 195 A N -0.612 122.215 122.820 0.011 0.000 1.978 195 A HA -0.155 4.168 4.320 0.005 0.000 0.220 195 A C 2.081 179.668 177.584 0.005 0.000 1.170 195 A CA 1.535 53.584 52.037 0.020 0.000 0.636 195 A CB -0.898 18.159 19.000 0.095 0.000 0.810 195 A HN 0.424 nan 8.150 nan 0.000 0.448 196 L N -0.157 121.070 121.223 0.007 0.000 2.551 196 L HA 0.035 4.378 4.340 0.005 0.000 0.228 196 L C 1.326 178.194 176.870 -0.003 0.000 1.153 196 L CA 1.284 56.129 54.840 0.008 0.000 0.851 196 L CB -1.020 41.032 42.059 -0.012 0.000 0.959 196 L HN 0.437 nan 8.230 nan 0.000 0.451 197 N N -2.024 116.668 118.700 -0.014 0.000 2.239 197 N HA 0.039 4.782 4.740 0.005 0.000 0.208 197 N C 1.291 176.786 175.510 -0.025 0.000 1.200 197 N CA 0.073 53.113 53.050 -0.015 0.000 0.895 197 N CB 0.951 39.431 38.487 -0.011 0.000 1.085 197 N HN 0.442 nan 8.380 nan 0.000 0.500 198 Q N 0.641 120.417 119.800 -0.040 0.000 2.042 198 Q HA 0.078 4.421 4.340 0.005 0.000 0.194 198 Q C -0.033 175.919 176.000 -0.081 0.000 0.978 198 Q CA 0.839 56.612 55.803 -0.051 0.000 0.828 198 Q CB 0.193 28.901 28.738 -0.050 0.000 0.901 198 Q HN 0.042 nan 8.270 nan 0.000 0.461 199 K N 1.436 121.745 120.400 -0.152 0.000 2.087 199 K HA 0.231 4.554 4.320 0.005 0.000 0.255 199 K C -0.555 175.950 176.600 -0.158 0.000 0.988 199 K CA -0.525 55.628 56.287 -0.223 0.000 0.915 199 K CB 0.942 33.126 32.500 -0.526 0.000 1.043 199 K HN -0.128 nan 8.250 nan 0.000 0.457 200 K N 1.600 121.946 120.400 -0.090 0.000 2.310 200 K HA 0.135 4.458 4.320 0.005 0.000 0.290 200 K C -0.931 175.708 176.600 0.066 0.000 1.077 200 K CA -0.374 55.912 56.287 -0.003 0.000 0.922 200 K CB 0.407 32.919 32.500 0.021 0.000 1.057 200 K HN 0.318 nan 8.250 nan 0.000 0.479 201 V N 5.425 125.405 119.914 0.109 0.000 2.461 201 V HA 0.036 4.159 4.120 0.005 0.000 0.275 201 V C 0.706 176.904 176.094 0.173 0.000 1.047 201 V CA -0.235 62.200 62.300 0.225 0.000 0.955 201 V CB 1.195 33.157 31.823 0.232 0.000 0.988 201 V HN 0.915 nan 8.190 nan 0.000 0.471 202 N N 3.288 122.095 118.700 0.178 0.000 2.387 202 N HA 0.299 5.042 4.740 0.005 0.000 0.176 202 N C -0.109 175.484 175.510 0.139 0.000 1.022 202 N CA 0.300 53.428 53.050 0.130 0.000 0.883 202 N CB 0.470 39.020 38.487 0.106 0.000 1.019 202 N HN 0.613 nan 8.380 nan 0.000 0.435 203 L N -1.045 120.279 121.223 0.167 0.000 2.545 203 L HA 0.436 4.779 4.340 0.005 0.000 0.258 203 L C -2.005 175.023 176.870 0.264 0.000 0.942 203 L CA -0.908 54.049 54.840 0.194 0.000 0.855 203 L CB 1.365 43.509 42.059 0.141 0.000 1.374 203 L HN -0.140 nan 8.230 nan 0.000 0.411 204 F N 5.355 125.387 119.950 0.137 0.000 2.388 204 F HA 0.611 5.140 4.527 0.004 0.000 0.358 204 F C -1.526 174.374 175.800 0.167 0.000 1.122 204 F CA -0.948 57.129 58.000 0.128 0.000 1.056 204 F CB 1.206 40.257 39.000 0.085 0.000 1.155 204 F HN 0.416 nan 8.300 nan 0.000 0.461 205 F N 6.028 125.664 119.950 -0.523 0.000 2.467 205 F HA 0.675 5.205 4.527 0.004 0.000 0.336 205 F C -0.775 174.642 175.800 -0.638 0.000 1.123 205 F CA -0.165 57.557 58.000 -0.463 0.000 0.964 205 F CB 1.530 40.416 39.000 -0.189 0.000 1.136 205 F HN 0.552 nan 8.300 nan 0.000 0.447 206 T N 5.235 118.914 114.554 -1.457 0.000 2.886 206 T HA 0.320 4.673 4.350 0.005 0.000 0.330 206 T C -1.525 172.677 174.700 -0.831 0.000 1.488 206 T CA -0.776 60.670 62.100 -1.090 0.000 1.054 206 T CB 1.273 69.702 68.868 -0.731 0.000 1.348 206 T HN 0.764 nan 8.240 nan 0.000 0.489 207 E N 1.101 120.994 120.200 -0.512 0.000 2.250 207 E HA 0.685 5.038 4.350 0.005 0.000 0.265 207 E C -0.849 175.681 176.600 -0.117 0.000 1.033 207 E CA -0.989 55.261 56.400 -0.249 0.000 0.888 207 E CB 1.825 31.481 29.700 -0.072 0.000 1.151 207 E HN 0.465 nan 8.360 nan 0.000 0.412 208 S N 1.512 117.191 115.700 -0.035 0.000 2.511 208 S HA 0.284 4.757 4.470 0.005 0.000 0.283 208 S C -2.888 171.734 174.600 0.036 0.000 1.078 208 S CA -1.015 57.182 58.200 -0.004 0.000 0.994 208 S CB 0.969 64.157 63.200 -0.019 0.000 1.171 208 S HN 0.288 nan 8.310 nan 0.000 0.444 209 P HA 0.249 nan 4.420 nan 0.000 0.271 209 P C -0.092 177.184 177.300 -0.039 0.000 1.238 209 P CA -0.023 63.064 63.100 -0.022 0.000 0.794 209 P CB 0.443 32.082 31.700 -0.102 0.000 0.959 210 T N 0.445 114.936 114.554 -0.105 0.000 2.936 210 T HA 0.361 4.714 4.350 0.005 0.000 0.282 210 T C -0.179 174.364 174.700 -0.261 0.000 1.003 210 T CA -0.311 61.743 62.100 -0.076 0.000 1.005 210 T CB 0.250 69.116 68.868 -0.004 0.000 1.097 210 T HN 0.350 nan 8.240 nan 0.000 0.532 211 N N 1.066 119.723 118.700 -0.071 0.000 2.362 211 N HA 0.471 5.214 4.740 0.005 0.000 0.298 211 N C -2.046 173.368 175.510 -0.161 0.000 1.048 211 N CA -1.943 51.048 53.050 -0.098 0.000 0.858 211 N CB 1.867 40.577 38.487 0.371 0.000 1.218 211 N HN 0.183 nan 8.380 nan 0.000 0.488 212 P HA 0.193 nan 4.420 nan 0.000 0.275 212 P C 0.010 176.969 177.300 -0.569 0.000 1.310 212 P CA 0.185 62.984 63.100 -0.503 0.000 0.904 212 P CB 0.157 31.520 31.700 -0.562 0.000 1.381 213 F N 0.360 120.148 119.950 -0.270 0.000 2.811 213 F HA 0.234 4.763 4.527 0.005 0.000 0.301 213 F C 1.363 177.145 175.800 -0.030 0.000 1.151 213 F CA -0.200 57.621 58.000 -0.298 0.000 1.412 213 F CB -0.983 37.810 39.000 -0.345 0.000 1.113 213 F HN -0.290 nan 8.300 nan 0.000 0.579 214 L N -0.212 120.998 121.223 -0.022 0.000 3.737 214 L HA -0.301 4.042 4.340 0.005 0.000 0.418 214 L C 0.386 177.358 176.870 0.171 0.000 1.216 214 L CA -0.009 54.802 54.840 -0.049 0.000 0.915 214 L CB -1.495 40.533 42.059 -0.052 0.000 1.834 214 L HN 0.071 nan 8.230 nan 0.000 0.943 215 R N -0.224 120.384 120.500 0.180 0.000 2.590 215 R HA 0.353 4.696 4.340 0.005 0.000 0.274 215 R C 0.137 176.517 176.300 0.133 0.000 1.061 215 R CA -0.025 56.194 56.100 0.198 0.000 1.081 215 R CB 0.618 30.984 30.300 0.110 0.000 0.984 215 R HN 0.233 nan 8.270 nan 0.000 0.448 216 C N 1.384 120.778 119.300 0.158 0.000 2.470 216 C HA 0.639 5.102 4.460 0.005 0.000 0.341 216 C C 0.213 175.230 174.990 0.045 0.000 1.190 216 C CA -0.724 58.337 59.018 0.071 0.000 1.904 216 C CB 1.955 29.723 27.740 0.047 0.000 2.354 216 C HN 0.458 nan 8.230 nan 0.000 0.509 217 V N 1.502 121.435 119.914 0.031 0.000 2.604 217 V HA 0.289 4.412 4.120 0.005 0.000 0.305 217 V C -0.370 175.737 176.094 0.021 0.000 1.043 217 V CA -0.171 62.156 62.300 0.046 0.000 0.888 217 V CB 1.878 33.760 31.823 0.098 0.000 0.995 217 V HN 0.892 nan 8.190 nan 0.000 0.429 218 D N 4.133 124.538 120.400 0.009 0.000 2.441 218 D HA 0.140 4.783 4.640 0.005 0.000 0.243 218 D C 1.257 177.558 176.300 0.002 0.000 1.257 218 D CA 0.280 54.276 54.000 -0.007 0.000 1.027 218 D CB 0.422 41.216 40.800 -0.010 0.000 1.084 218 D HN 0.482 nan 8.370 nan 0.000 0.514 219 I N 1.935 122.509 120.570 0.008 0.000 2.145 219 I HA -0.309 3.864 4.170 0.005 0.000 0.244 219 I C 2.345 178.452 176.117 -0.015 0.000 1.075 219 I CA 1.219 62.527 61.300 0.012 0.000 1.332 219 I CB -0.068 37.936 38.000 0.008 0.000 1.033 219 I HN 0.449 nan 8.210 nan 0.000 0.410 220 E N 0.611 120.799 120.200 -0.021 0.000 2.051 220 E HA -0.262 4.091 4.350 0.005 0.000 0.192 220 E C 2.187 178.757 176.600 -0.050 0.000 0.991 220 E CA 1.336 57.717 56.400 -0.032 0.000 0.799 220 E CB -0.021 29.668 29.700 -0.018 0.000 0.748 220 E HN 0.336 nan 8.360 nan 0.000 0.449 221 L N 0.398 121.597 121.223 -0.041 0.000 2.005 221 L HA -0.120 4.223 4.340 0.005 0.000 0.207 221 L C 2.321 179.141 176.870 -0.085 0.000 1.072 221 L CA 1.351 56.161 54.840 -0.049 0.000 0.744 221 L CB -0.719 41.321 42.059 -0.031 0.000 0.895 221 L HN -0.013 nan 8.230 nan 0.000 0.433 222 V N -0.621 119.238 119.914 -0.090 0.000 2.332 222 V HA -0.305 3.818 4.120 0.005 0.000 0.248 222 V C 2.677 178.669 176.094 -0.171 0.000 1.055 222 V CA 2.018 64.227 62.300 -0.151 0.000 1.038 222 V CB -0.410 31.349 31.823 -0.106 0.000 0.651 222 V HN 0.579 nan 8.190 nan 0.000 0.450 223 S N -1.139 114.463 115.700 -0.164 0.000 2.382 223 S HA -0.234 4.239 4.470 0.005 0.000 0.228 223 S C 1.990 176.313 174.600 -0.462 0.000 1.027 223 S CA 1.731 59.724 58.200 -0.346 0.000 0.991 223 S CB -0.217 62.813 63.200 -0.284 0.000 0.823 223 S HN 0.532 nan 8.310 nan 0.000 0.469 224 K N 0.955 121.217 120.400 -0.230 0.000 2.026 224 K HA 0.031 4.354 4.320 0.005 0.000 0.208 224 K C 1.945 178.492 176.600 -0.088 0.000 1.048 224 K CA 1.027 57.234 56.287 -0.132 0.000 0.929 224 K CB -0.247 32.211 32.500 -0.068 0.000 0.713 224 K HN 0.264 nan 8.250 nan 0.000 0.439 225 L N 0.151 121.315 121.223 -0.098 0.000 1.989 225 L HA -0.297 4.046 4.340 0.005 0.000 0.211 225 L C 2.608 179.452 176.870 -0.043 0.000 1.071 225 L CA 1.255 56.052 54.840 -0.071 0.000 0.749 225 L CB -0.943 41.055 42.059 -0.103 0.000 0.890 225 L HN 0.347 nan 8.230 nan 0.000 0.431 226 C N -0.454 118.806 119.300 -0.067 0.000 2.413 226 C HA -0.215 4.248 4.460 0.005 0.000 0.278 226 C C 2.656 177.739 174.990 0.155 0.000 1.224 226 C CA 0.941 59.977 59.018 0.031 0.000 1.732 226 C CB -1.385 26.390 27.740 0.058 0.000 2.050 226 C HN 0.510 nan 8.230 nan 0.000 0.463 227 H N -0.297 118.787 119.070 0.024 0.000 2.460 227 H HA -0.184 4.373 4.556 0.002 0.000 0.297 227 H C 2.265 177.603 175.328 0.018 0.000 1.103 227 H CA 1.267 57.331 56.048 0.026 0.000 1.292 227 H CB -0.098 29.679 29.762 0.026 0.000 1.376 227 H HN 0.639 nan 8.280 nan 0.000 0.531 228 E N 0.913 121.190 120.200 0.129 0.000 2.072 228 E HA -0.113 4.240 4.350 0.005 0.000 0.191 228 E C 1.163 177.796 176.600 0.056 0.000 0.985 228 E CA 0.750 57.192 56.400 0.070 0.000 0.801 228 E CB 0.325 30.046 29.700 0.035 0.000 0.750 228 E HN 0.249 nan 8.360 nan 0.000 0.452 229 K N -0.688 119.747 120.400 0.058 0.000 2.446 229 K HA 0.132 4.455 4.320 0.005 0.000 0.203 229 K C 0.787 177.423 176.600 0.060 0.000 1.027 229 K CA 0.635 56.950 56.287 0.047 0.000 1.166 229 K CB 1.037 33.559 32.500 0.036 0.000 0.869 229 K HN 0.296 nan 8.250 nan 0.000 0.504 230 G N 1.305 110.148 108.800 0.073 0.000 2.189 230 G HA2 -0.359 3.604 3.960 0.005 0.000 0.267 230 G HA3 -0.359 3.604 3.960 0.005 0.000 0.267 230 G C 0.489 175.440 174.900 0.084 0.000 0.975 230 G CA 0.472 45.609 45.100 0.061 0.000 0.644 230 G HN 0.566 nan 8.290 nan 0.000 0.537 231 A N -0.316 122.580 122.820 0.126 0.000 2.386 231 A HA 0.686 5.009 4.320 0.005 0.000 0.246 231 A C 0.605 178.315 177.584 0.211 0.000 1.089 231 A CA 0.215 52.347 52.037 0.159 0.000 0.790 231 A CB 0.422 19.525 19.000 0.171 0.000 1.042 231 A HN 0.845 nan 8.150 nan 0.000 0.497 232 L N 0.868 122.211 121.223 0.199 0.000 2.344 232 L HA 0.541 4.884 4.340 0.005 0.000 0.272 232 L C -0.842 176.195 176.870 0.278 0.000 1.035 232 L CA -0.755 54.209 54.840 0.207 0.000 0.807 232 L CB 1.876 44.015 42.059 0.132 0.000 1.237 232 L HN 0.433 nan 8.230 nan 0.000 0.442 233 V N 1.687 121.784 119.914 0.304 0.000 2.444 233 V HA 0.300 4.423 4.120 0.005 0.000 0.294 233 V C -0.657 175.549 176.094 0.188 0.000 1.022 233 V CA -0.609 61.859 62.300 0.278 0.000 0.850 233 V CB 1.738 33.709 31.823 0.248 0.000 0.992 233 V HN 0.846 nan 8.190 nan 0.000 0.426 234 C N 7.582 126.966 119.300 0.139 0.000 2.364 234 C HA 0.721 5.184 4.460 0.005 0.000 0.324 234 C C -0.805 174.175 174.990 -0.018 0.000 1.234 234 C CA -0.453 58.633 59.018 0.112 0.000 1.417 234 C CB 0.040 27.912 27.740 0.219 0.000 2.101 234 C HN 0.732 nan 8.230 nan 0.000 0.466 235 I N 5.255 125.799 120.570 -0.044 0.000 2.404 235 I HA 0.324 4.497 4.170 0.005 0.000 0.293 235 I C -0.141 175.881 176.117 -0.158 0.000 0.992 235 I CA 0.089 61.301 61.300 -0.146 0.000 1.149 235 I CB 1.614 39.565 38.000 -0.082 0.000 1.315 235 I HN 0.694 nan 8.210 nan 0.000 0.446 236 D N 5.142 125.406 120.400 -0.227 0.000 2.441 236 D HA 0.257 4.900 4.640 0.005 0.000 0.221 236 D C 1.028 177.224 176.300 -0.172 0.000 1.156 236 D CA -0.215 53.681 54.000 -0.173 0.000 0.896 236 D CB 0.957 41.692 40.800 -0.107 0.000 1.028 236 D HN 0.738 nan 8.370 nan 0.000 0.509 237 G N 2.677 111.273 108.800 -0.341 0.000 3.379 237 G HA2 -0.070 3.893 3.960 0.005 0.000 0.253 237 G HA3 -0.070 3.893 3.960 0.005 0.000 0.253 237 G C 1.331 176.239 174.900 0.013 0.000 1.262 237 G CA -0.048 44.936 45.100 -0.193 0.000 0.959 237 G HN 0.458 nan 8.290 nan 0.000 0.524 238 T N 0.993 115.579 114.554 0.053 0.000 2.624 238 T HA -0.232 4.121 4.350 0.005 0.000 0.268 238 T C 1.865 176.784 174.700 0.366 0.000 1.041 238 T CA 1.344 63.588 62.100 0.239 0.000 1.159 238 T CB -0.316 68.590 68.868 0.063 0.000 0.863 238 T HN 0.326 nan 8.240 nan 0.000 0.434 239 F N 1.129 121.281 119.950 0.337 0.000 2.234 239 F HA 0.122 4.652 4.527 0.004 0.000 0.299 239 F C 2.478 178.332 175.800 0.090 0.000 1.087 239 F CA 0.635 58.830 58.000 0.325 0.000 1.340 239 F CB -0.610 38.484 39.000 0.157 0.000 1.031 239 F HN 0.144 nan 8.300 nan 0.000 0.500 240 A N -1.217 121.744 122.820 0.235 0.000 1.840 240 A HA 0.138 4.461 4.320 0.005 0.000 0.214 240 A C 0.868 178.436 177.584 -0.026 0.000 1.198 240 A CA 1.621 53.699 52.037 0.068 0.000 0.608 240 A CB -0.653 18.387 19.000 0.066 0.000 0.839 240 A HN 0.258 nan 8.150 nan 0.000 0.443 241 T N -2.189 112.426 114.554 0.103 0.000 0.541 241 T HA -0.052 4.301 4.350 0.005 0.000 0.774 241 T C -2.756 171.972 174.700 0.046 0.000 0.992 241 T CA 0.073 62.188 62.100 0.025 0.000 4.077 241 T CB -0.470 68.299 68.868 -0.165 0.000 2.303 241 T HN 0.211 nan 8.240 nan 0.000 0.398 242 P HA 0.134 nan 4.420 nan 0.000 0.244 242 P C 1.226 178.508 177.300 -0.029 0.000 1.211 242 P CA 0.624 63.719 63.100 -0.008 0.000 0.760 242 P CB 0.032 31.685 31.700 -0.078 0.000 0.961 243 L N -1.103 120.091 121.223 -0.048 0.000 2.316 243 L HA 0.151 4.494 4.340 0.005 0.000 0.207 243 L C 1.755 178.584 176.870 -0.068 0.000 1.070 243 L CA 0.588 55.397 54.840 -0.052 0.000 0.820 243 L CB -0.533 41.498 42.059 -0.047 0.000 0.992 243 L HN -0.094 nan 8.230 nan 0.000 0.466 244 N N 0.401 119.049 118.700 -0.087 0.000 2.412 244 N HA -0.011 4.732 4.740 0.005 0.000 0.184 244 N C 0.119 175.566 175.510 -0.106 0.000 1.101 244 N CA 0.262 53.236 53.050 -0.126 0.000 0.881 244 N CB 0.413 38.804 38.487 -0.159 0.000 0.969 244 N HN 0.486 nan 8.380 nan 0.000 0.459 245 Q N -1.084 118.683 119.800 -0.054 0.000 2.666 245 Q HA 0.203 4.546 4.340 0.005 0.000 0.276 245 Q C -1.816 174.182 176.000 -0.003 0.000 0.952 245 Q CA -0.829 54.953 55.803 -0.036 0.000 0.850 245 Q CB 1.012 29.730 28.738 -0.033 0.000 1.512 245 Q HN -0.243 nan 8.270 nan 0.000 0.395 246 K N 1.726 122.124 120.400 -0.003 0.000 2.533 246 K HA 0.391 4.714 4.320 0.005 0.000 0.207 246 K C 0.434 177.044 176.600 0.017 0.000 1.052 246 K CA 0.278 56.573 56.287 0.013 0.000 1.030 246 K CB 1.370 33.873 32.500 0.005 0.000 1.522 246 K HN 0.722 nan 8.250 nan 0.000 0.543 247 A N 2.242 125.075 122.820 0.023 0.000 1.997 247 A HA -0.177 4.146 4.320 0.005 0.000 0.221 247 A C 1.942 179.543 177.584 0.028 0.000 1.172 247 A CA 1.403 53.450 52.037 0.017 0.000 0.645 247 A CB -0.373 18.630 19.000 0.005 0.000 0.813 247 A HN 0.578 nan 8.150 nan 0.000 0.454 248 L N -1.282 119.962 121.223 0.036 0.000 2.056 248 L HA -0.174 4.169 4.340 0.005 0.000 0.207 248 L C 3.136 180.029 176.870 0.038 0.000 1.078 248 L CA 1.068 55.934 54.840 0.043 0.000 0.749 248 L CB -0.625 41.459 42.059 0.042 0.000 0.901 248 L HN 0.463 nan 8.230 nan 0.000 0.433 249 A N 0.222 123.058 122.820 0.027 0.000 1.933 249 A HA -0.149 4.174 4.320 0.005 0.000 0.218 249 A C 2.081 179.676 177.584 0.019 0.000 1.175 249 A CA 1.246 53.296 52.037 0.021 0.000 0.628 249 A CB -0.675 18.331 19.000 0.011 0.000 0.814 249 A HN 0.415 nan 8.150 nan 0.000 0.444 250 L N -1.540 119.692 121.223 0.015 0.000 2.622 250 L HA 0.122 4.465 4.340 0.005 0.000 0.233 250 L C 1.776 178.651 176.870 0.009 0.000 1.156 250 L CA 0.648 55.493 54.840 0.007 0.000 0.866 250 L CB -0.487 41.572 42.059 0.001 0.000 0.980 250 L HN 0.632 nan 8.230 nan 0.000 0.448 251 G N -0.711 108.106 108.800 0.029 0.000 2.316 251 G HA2 -0.204 3.759 3.960 0.005 0.000 0.203 251 G HA3 -0.204 3.759 3.960 0.005 0.000 0.203 251 G C 0.494 175.444 174.900 0.084 0.000 0.999 251 G CA -0.200 44.926 45.100 0.044 0.000 0.649 251 G HN 0.448 nan 8.290 nan 0.000 0.489 252 A N 0.813 123.672 122.820 0.064 0.000 2.561 252 A HA 0.444 4.767 4.320 0.005 0.000 0.234 252 A C 1.233 178.901 177.584 0.140 0.000 1.055 252 A CA 1.204 53.300 52.037 0.099 0.000 0.756 252 A CB 0.164 19.201 19.000 0.063 0.000 0.986 252 A HN 0.323 nan 8.150 nan 0.000 0.505 253 D N 0.665 121.174 120.400 0.182 0.000 2.137 253 D HA 0.065 4.708 4.640 0.005 0.000 0.202 253 D C 0.101 176.452 176.300 0.086 0.000 0.970 253 D CA 1.277 55.358 54.000 0.135 0.000 0.837 253 D CB 0.060 40.938 40.800 0.130 0.000 0.981 253 D HN 0.468 nan 8.370 nan 0.000 0.475 254 L N 0.483 121.757 121.223 0.085 0.000 2.401 254 L HA 0.423 4.766 4.340 0.005 0.000 0.266 254 L C -0.828 176.069 176.870 0.046 0.000 0.991 254 L CA -0.808 54.069 54.840 0.061 0.000 0.818 254 L CB 3.384 45.479 42.059 0.060 0.000 1.321 254 L HN -0.289 nan 8.230 nan 0.000 0.413 255 V N 4.651 124.582 119.914 0.029 0.000 2.483 255 V HA 0.682 4.805 4.120 0.005 0.000 0.297 255 V C -1.140 174.934 176.094 -0.033 0.000 1.027 255 V CA -0.497 61.793 62.300 -0.018 0.000 0.855 255 V CB 1.810 33.633 31.823 0.001 0.000 0.995 255 V HN 0.597 nan 8.190 nan 0.000 0.424 256 L N 5.895 127.056 121.223 -0.104 0.000 2.333 256 L HA 0.819 5.162 4.340 0.005 0.000 0.269 256 L C -0.679 176.045 176.870 -0.244 0.000 1.010 256 L CA 0.145 54.940 54.840 -0.074 0.000 0.818 256 L CB 2.134 44.194 42.059 0.001 0.000 1.306 256 L HN 0.718 nan 8.230 nan 0.000 0.430 257 H N 0.861 119.925 119.070 -0.010 0.000 2.907 257 H HA 0.480 5.038 4.556 0.004 0.000 0.361 257 H C -1.050 174.239 175.328 -0.065 0.000 1.194 257 H CA -0.620 55.415 56.048 -0.022 0.000 1.152 257 H CB 2.236 31.991 29.762 -0.011 0.000 1.867 257 H HN 0.718 nan 8.280 nan 0.000 0.561 258 S N 0.639 116.371 115.700 0.053 0.000 2.426 258 S HA 0.352 4.825 4.470 0.005 0.000 0.236 258 S C 1.027 175.579 174.600 -0.079 0.000 1.368 258 S CA -0.191 57.964 58.200 -0.076 0.000 1.154 258 S CB -0.065 63.019 63.200 -0.193 0.000 1.037 258 S HN 0.717 nan 8.310 nan 0.000 0.481 259 A N 3.464 126.252 122.820 -0.052 0.000 2.245 259 A HA -0.038 4.285 4.320 0.005 0.000 0.217 259 A C 1.966 179.483 177.584 -0.111 0.000 1.171 259 A CA 1.964 53.960 52.037 -0.069 0.000 0.688 259 A CB -1.093 17.868 19.000 -0.064 0.000 0.781 259 A HN 0.764 nan 8.150 nan 0.000 0.479 260 T N -0.059 114.402 114.554 -0.156 0.000 2.929 260 T HA -0.097 4.256 4.350 0.005 0.000 0.271 260 T C 1.696 176.230 174.700 -0.277 0.000 1.085 260 T CA 1.467 63.450 62.100 -0.195 0.000 1.125 260 T CB -0.025 68.714 68.868 -0.216 0.000 0.874 260 T HN 0.528 nan 8.240 nan 0.000 0.494 261 K N 0.677 120.865 120.400 -0.354 0.000 2.564 261 K HA 0.257 4.580 4.320 0.005 0.000 0.204 261 K C 1.765 178.139 176.600 -0.376 0.000 1.073 261 K CA 0.427 56.387 56.287 -0.545 0.000 1.137 261 K CB -1.070 30.920 32.500 -0.850 0.000 1.490 261 K HN 0.203 nan 8.250 nan 0.000 0.466 262 F N 1.991 121.881 119.950 -0.099 0.000 2.128 262 F HA 0.020 4.550 4.527 0.006 0.000 0.295 262 F C 2.507 178.284 175.800 -0.038 0.000 1.100 262 F CA 0.814 58.801 58.000 -0.022 0.000 1.260 262 F CB -0.767 38.257 39.000 0.039 0.000 1.009 262 F HN -0.007 nan 8.300 nan 0.000 0.476 263 L N -0.379 120.911 121.223 0.112 0.000 1.971 263 L HA -0.227 4.116 4.340 0.005 0.000 0.215 263 L C 2.754 179.636 176.870 0.021 0.000 1.072 263 L CA 1.787 56.640 54.840 0.021 0.000 0.758 263 L CB -1.573 40.453 42.059 -0.055 0.000 0.889 263 L HN 0.297 nan 8.230 nan 0.000 0.433 264 G N -1.425 107.373 108.800 -0.005 0.000 2.404 264 G HA2 -0.042 3.921 3.960 0.005 0.000 0.215 264 G HA3 -0.042 3.921 3.960 0.005 0.000 0.215 264 G C 1.331 176.309 174.900 0.129 0.000 1.174 264 G CA 0.848 45.959 45.100 0.017 0.000 0.780 264 G HN 0.620 nan 8.290 nan 0.000 0.537 265 G N -0.792 108.030 108.800 0.038 0.000 2.186 265 G HA2 -0.322 3.641 3.960 0.005 0.000 0.266 265 G HA3 -0.322 3.641 3.960 0.005 0.000 0.266 265 G C 0.644 175.446 174.900 -0.163 0.000 0.982 265 G CA 1.294 46.376 45.100 -0.030 0.000 0.670 265 G HN 0.720 nan 8.290 nan 0.000 0.533 266 H N -0.704 118.327 119.070 -0.065 0.000 2.662 266 H HA 0.295 4.854 4.556 0.005 0.000 0.268 266 H C 1.273 176.558 175.328 -0.072 0.000 1.152 266 H CA -0.202 55.815 56.048 -0.052 0.000 1.072 266 H CB 0.297 30.034 29.762 -0.042 0.000 1.660 266 H HN 0.279 nan 8.280 nan 0.000 0.584 267 N N 1.658 120.342 118.700 -0.027 0.000 2.693 267 N HA -0.178 4.565 4.740 0.005 0.000 0.249 267 N C -0.453 175.019 175.510 -0.063 0.000 1.119 267 N CA 1.573 54.575 53.050 -0.079 0.000 0.717 267 N CB -0.944 37.488 38.487 -0.092 0.000 1.071 267 N HN 0.723 nan 8.380 nan 0.000 0.555 268 D N -1.495 118.884 120.400 -0.034 0.000 2.650 268 D HA 0.400 5.043 4.640 0.005 0.000 0.265 268 D C -0.011 176.258 176.300 -0.052 0.000 1.339 268 D CA -0.574 53.400 54.000 -0.042 0.000 0.816 268 D CB 0.181 40.968 40.800 -0.022 0.000 1.091 268 D HN 0.065 nan 8.370 nan 0.000 0.483 269 V N -0.202 119.673 119.914 -0.066 0.000 3.022 269 V HA 0.286 4.409 4.120 0.005 0.000 0.272 269 V C -2.005 174.039 176.094 -0.083 0.000 1.584 269 V CA -0.864 61.396 62.300 -0.067 0.000 0.974 269 V CB 1.758 33.547 31.823 -0.058 0.000 1.219 269 V HN 0.158 nan 8.190 nan 0.000 0.450 270 L N 5.109 126.285 121.223 -0.079 0.000 2.344 270 L HA 1.039 5.382 4.340 0.005 0.000 0.272 270 L C 0.151 176.975 176.870 -0.077 0.000 1.035 270 L CA -0.205 54.582 54.840 -0.088 0.000 0.807 270 L CB 1.594 43.605 42.059 -0.081 0.000 1.237 270 L HN 1.073 nan 8.230 nan 0.000 0.442 271 A N 1.000 123.770 122.820 -0.084 0.000 2.581 271 A HA 0.686 5.009 4.320 0.005 0.000 0.294 271 A C -0.723 176.816 177.584 -0.076 0.000 1.035 271 A CA -0.070 51.924 52.037 -0.071 0.000 0.684 271 A CB 1.223 20.184 19.000 -0.065 0.000 1.282 271 A HN 0.792 nan 8.150 nan 0.000 0.417 272 G N -0.961 107.798 108.800 -0.070 0.000 2.537 272 G HA2 0.620 4.583 3.960 0.005 0.000 0.323 272 G HA3 0.620 4.583 3.960 0.005 0.000 0.323 272 G C -0.926 173.943 174.900 -0.051 0.000 1.207 272 G CA -0.469 44.590 45.100 -0.069 0.000 0.976 272 G HN 1.460 nan 8.290 nan 0.000 0.487 273 C N -0.301 118.984 119.300 -0.026 0.000 2.985 273 C HA 0.705 5.168 4.460 0.005 0.000 0.332 273 C C -1.085 173.912 174.990 0.013 0.000 1.164 273 C CA -0.534 58.489 59.018 0.007 0.000 1.347 273 C CB 0.403 28.192 27.740 0.082 0.000 1.764 273 C HN 0.598 nan 8.230 nan 0.000 0.489 274 I N 4.085 124.656 120.570 0.001 0.000 2.599 274 I HA 0.329 4.502 4.170 0.005 0.000 0.285 274 I C -0.349 175.775 176.117 0.012 0.000 1.168 274 I CA 0.186 61.487 61.300 0.002 0.000 1.060 274 I CB 1.866 39.846 38.000 -0.034 0.000 1.249 274 I HN 0.544 nan 8.210 nan 0.000 0.442 275 S N 3.173 118.895 115.700 0.037 0.000 2.607 275 S HA 1.011 5.484 4.470 0.005 0.000 0.303 275 S C 0.101 174.721 174.600 0.033 0.000 1.086 275 S CA -0.618 57.603 58.200 0.035 0.000 0.995 275 S CB 2.405 65.635 63.200 0.051 0.000 1.084 275 S HN 1.012 nan 8.310 nan 0.000 0.507 276 G N 0.937 109.754 108.800 0.029 0.000 2.344 276 G HA2 0.384 4.347 3.960 0.005 0.000 0.282 276 G HA3 0.384 4.347 3.960 0.005 0.000 0.282 276 G C -3.573 171.341 174.900 0.024 0.000 1.281 276 G CA -0.734 44.384 45.100 0.030 0.000 0.877 276 G HN 0.509 nan 8.290 nan 0.000 0.494 277 P HA 0.320 nan 4.420 nan 0.000 0.275 277 P C 1.095 178.403 177.300 0.014 0.000 1.228 277 P CA -0.436 62.675 63.100 0.017 0.000 0.786 277 P CB 1.833 33.541 31.700 0.014 0.000 0.927 278 L N 2.618 123.850 121.223 0.015 0.000 1.997 278 L HA -0.234 4.109 4.340 0.005 0.000 0.216 278 L C 2.652 179.528 176.870 0.009 0.000 1.074 278 L CA 2.057 56.906 54.840 0.014 0.000 0.763 278 L CB -0.580 41.489 42.059 0.017 0.000 0.890 278 L HN 0.460 nan 8.230 nan 0.000 0.434 279 K N -0.572 119.832 120.400 0.007 0.000 2.127 279 K HA -0.233 4.090 4.320 0.005 0.000 0.208 279 K C 2.005 178.606 176.600 0.002 0.000 1.047 279 K CA 1.678 57.967 56.287 0.003 0.000 0.927 279 K CB -0.124 32.376 32.500 0.001 0.000 0.716 279 K HN 0.368 nan 8.250 nan 0.000 0.450 280 L N -0.456 120.770 121.223 0.004 0.000 2.130 280 L HA -0.088 4.255 4.340 0.005 0.000 0.200 280 L C 2.380 179.250 176.870 0.000 0.000 1.075 280 L CA 0.422 55.264 54.840 0.004 0.000 0.768 280 L CB -0.356 41.709 42.059 0.010 0.000 0.933 280 L HN 0.003 nan 8.230 nan 0.000 0.451 281 V N -0.120 119.794 119.914 0.001 0.000 2.469 281 V HA -0.269 3.854 4.120 0.005 0.000 0.251 281 V C 2.734 178.818 176.094 -0.017 0.000 1.064 281 V CA 2.197 64.492 62.300 -0.008 0.000 1.066 281 V CB -0.032 31.790 31.823 -0.002 0.000 0.667 281 V HN 0.649 nan 8.190 nan 0.000 0.461 282 S N -1.364 114.330 115.700 -0.009 0.000 2.453 282 S HA -0.129 4.344 4.470 0.005 0.000 0.231 282 S C 1.833 176.417 174.600 -0.027 0.000 1.005 282 S CA 1.126 59.317 58.200 -0.014 0.000 0.949 282 S CB -0.368 62.833 63.200 0.002 0.000 0.774 282 S HN 0.684 nan 8.310 nan 0.000 0.510 283 E N 1.132 121.322 120.200 -0.018 0.000 2.152 283 E HA 0.074 4.428 4.350 0.005 0.000 0.192 283 E C 1.892 178.478 176.600 -0.023 0.000 0.983 283 E CA 0.846 57.236 56.400 -0.016 0.000 0.818 283 E CB -0.203 29.494 29.700 -0.005 0.000 0.758 283 E HN 0.674 nan 8.360 nan 0.000 0.467 284 I N 0.332 120.885 120.570 -0.029 0.000 2.333 284 I HA -0.166 4.007 4.170 0.005 0.000 0.246 284 I C 2.610 178.699 176.117 -0.047 0.000 1.106 284 I CA 0.572 61.853 61.300 -0.032 0.000 1.411 284 I CB -0.178 37.797 38.000 -0.042 0.000 1.082 284 I HN -0.039 nan 8.210 nan 0.000 0.420 285 R N 1.623 122.072 120.500 -0.085 0.000 2.117 285 R HA -0.201 4.142 4.340 0.005 0.000 0.243 285 R C 1.959 178.050 176.300 -0.348 0.000 1.143 285 R CA 1.845 57.847 56.100 -0.164 0.000 0.968 285 R CB -0.263 29.953 30.300 -0.141 0.000 0.863 285 R HN 0.306 nan 8.270 nan 0.000 0.444 286 N N 0.588 119.161 118.700 -0.211 0.000 2.039 286 N HA -0.172 4.571 4.740 0.005 0.000 0.193 286 N C 1.550 177.031 175.510 -0.048 0.000 1.044 286 N CA 1.417 54.373 53.050 -0.156 0.000 0.847 286 N CB -0.551 37.908 38.487 -0.046 0.000 1.030 286 N HN 0.214 nan 8.380 nan 0.000 0.422 287 L N 0.786 122.008 121.223 -0.001 0.000 2.261 287 L HA -0.150 4.193 4.340 0.005 0.000 0.216 287 L C 2.069 178.993 176.870 0.091 0.000 1.114 287 L CA 1.685 56.553 54.840 0.047 0.000 0.777 287 L CB -0.754 41.330 42.059 0.042 0.000 0.910 287 L HN 0.285 nan 8.230 nan 0.000 0.440 288 H N -1.296 117.752 119.070 -0.037 0.000 2.389 288 H HA -0.115 4.445 4.556 0.005 0.000 0.299 288 H C 1.949 177.374 175.328 0.162 0.000 1.081 288 H CA 2.170 58.226 56.048 0.014 0.000 1.345 288 H CB -0.229 29.506 29.762 -0.044 0.000 1.393 288 H HN 0.616 nan 8.280 nan 0.000 0.520 289 H N -1.173 117.931 119.070 0.057 0.000 2.545 289 H HA 0.021 4.580 4.556 0.005 0.000 0.282 289 H C 1.728 177.141 175.328 0.141 0.000 1.020 289 H CA 0.766 56.889 56.048 0.125 0.000 1.243 289 H CB 0.489 30.351 29.762 0.167 0.000 1.377 289 H HN 0.370 nan 8.280 nan 0.000 0.581 290 I N -0.143 120.538 120.570 0.185 0.000 2.810 290 I HA -0.121 4.052 4.170 0.005 0.000 0.262 290 I C 1.518 177.684 176.117 0.082 0.000 1.131 290 I CA 0.422 61.801 61.300 0.133 0.000 1.453 290 I CB 0.304 38.364 38.000 0.100 0.000 1.161 290 I HN 0.170 nan 8.210 nan 0.000 0.444 291 L N 0.827 122.086 121.223 0.059 0.000 2.395 291 L HA 0.137 4.480 4.340 0.005 0.000 0.218 291 L C 1.235 178.109 176.870 0.007 0.000 1.130 291 L CA 0.345 55.211 54.840 0.043 0.000 0.826 291 L CB -0.855 41.241 42.059 0.061 0.000 0.941 291 L HN 0.407 nan 8.230 nan 0.000 0.451 292 G N 1.227 109.992 108.800 -0.058 0.000 2.357 292 G HA2 -0.240 3.723 3.960 0.005 0.000 0.282 292 G HA3 -0.240 3.723 3.960 0.005 0.000 0.282 292 G C 0.619 175.469 174.900 -0.083 0.000 0.910 292 G CA 0.332 45.355 45.100 -0.129 0.000 1.267 292 G HN 0.542 nan 8.290 nan 0.000 0.476 293 G N -0.211 108.570 108.800 -0.030 0.000 4.084 293 G HA2 0.697 4.660 3.960 0.005 0.000 0.293 293 G HA3 0.697 4.660 3.960 0.005 0.000 0.293 293 G C 0.799 175.801 174.900 0.169 0.000 1.303 293 G CA 0.799 45.948 45.100 0.081 0.000 1.289 293 G HN 1.445 nan 8.290 nan 0.000 0.609 294 A N 0.155 123.012 122.820 0.061 0.000 2.536 294 A HA 0.448 4.771 4.320 0.005 0.000 0.234 294 A C -0.001 177.617 177.584 0.056 0.000 1.076 294 A CA -0.022 52.072 52.037 0.095 0.000 0.769 294 A CB 0.525 19.506 19.000 -0.032 0.000 1.020 294 A HN 0.812 nan 8.150 nan 0.000 0.508 295 L N 1.684 122.934 121.223 0.044 0.000 2.295 295 L HA 0.316 4.659 4.340 0.005 0.000 0.285 295 L C 0.362 177.214 176.870 -0.030 0.000 1.035 295 L CA -0.441 54.398 54.840 -0.001 0.000 0.806 295 L CB 1.013 43.067 42.059 -0.008 0.000 1.214 295 L HN 0.815 nan 8.230 nan 0.000 0.426 296 N N 5.327 124.005 118.700 -0.036 0.000 2.513 296 N HA 0.135 4.878 4.740 0.005 0.000 0.268 296 N C -1.949 173.540 175.510 -0.035 0.000 1.180 296 N CA -1.183 51.840 53.050 -0.046 0.000 0.948 296 N CB 1.736 40.198 38.487 -0.043 0.000 1.083 296 N HN 0.466 nan 8.380 nan 0.000 0.455 297 P HA -0.120 nan 4.420 nan 0.000 0.217 297 P C 0.717 178.026 177.300 0.015 0.000 1.148 297 P CA 1.217 64.305 63.100 -0.020 0.000 0.828 297 P CB 0.263 31.941 31.700 -0.037 0.000 0.783 298 N N -0.670 118.031 118.700 0.001 0.000 2.244 298 N HA -0.090 4.653 4.740 0.005 0.000 0.183 298 N C 1.673 177.214 175.510 0.051 0.000 1.016 298 N CA 1.427 54.493 53.050 0.027 0.000 0.866 298 N CB -0.533 37.950 38.487 -0.006 0.000 0.980 298 N HN 0.111 nan 8.380 nan 0.000 0.430 299 A N 1.381 124.208 122.820 0.012 0.000 1.872 299 A HA 0.118 4.441 4.320 0.005 0.000 0.214 299 A C 2.424 180.006 177.584 -0.004 0.000 1.187 299 A CA 1.588 53.621 52.037 -0.006 0.000 0.614 299 A CB -0.820 18.165 19.000 -0.025 0.000 0.826 299 A HN 0.273 nan 8.150 nan 0.000 0.442 300 A N -1.490 121.332 122.820 0.003 0.000 1.948 300 A HA -0.206 4.117 4.320 0.005 0.000 0.220 300 A C 2.147 179.738 177.584 0.011 0.000 1.177 300 A CA 1.913 53.948 52.037 -0.002 0.000 0.636 300 A CB -0.808 18.193 19.000 0.002 0.000 0.815 300 A HN 0.770 nan 8.150 nan 0.000 0.449 301 Y N 0.014 120.282 120.300 -0.054 0.000 2.263 301 Y HA 0.001 4.554 4.550 0.005 0.000 0.292 301 Y C 1.923 177.783 175.900 -0.065 0.000 1.130 301 Y CA 1.348 59.415 58.100 -0.055 0.000 1.179 301 Y CB -0.173 38.257 38.460 -0.050 0.000 0.998 301 Y HN 0.200 nan 8.280 nan 0.000 0.532 302 L N -0.427 120.745 121.223 -0.086 0.000 2.131 302 L HA -0.227 4.116 4.340 0.005 0.000 0.210 302 L C 2.165 178.903 176.870 -0.220 0.000 1.092 302 L CA 1.289 56.030 54.840 -0.166 0.000 0.759 302 L CB -0.395 41.624 42.059 -0.066 0.000 0.903 302 L HN 0.323 nan 8.230 nan 0.000 0.435 303 I N -0.578 119.893 120.570 -0.165 0.000 2.277 303 I HA -0.255 3.918 4.170 0.005 0.000 0.243 303 I C 2.381 178.393 176.117 -0.176 0.000 1.094 303 I CA 0.973 62.192 61.300 -0.135 0.000 1.393 303 I CB -0.053 37.891 38.000 -0.093 0.000 1.078 303 I HN 0.098 nan 8.210 nan 0.000 0.417 304 I N 0.529 120.970 120.570 -0.215 0.000 2.151 304 I HA -0.381 3.792 4.170 0.005 0.000 0.243 304 I C 2.808 178.752 176.117 -0.288 0.000 1.080 304 I CA 1.532 62.696 61.300 -0.226 0.000 1.339 304 I CB -0.426 37.443 38.000 -0.218 0.000 1.039 304 I HN 0.229 nan 8.210 nan 0.000 0.409 305 R N 0.797 121.018 120.500 -0.466 0.000 2.081 305 R HA -0.143 4.200 4.340 0.005 0.000 0.235 305 R C 2.313 178.469 176.300 -0.240 0.000 1.131 305 R CA 1.627 57.475 56.100 -0.421 0.000 0.960 305 R CB -0.544 29.408 30.300 -0.580 0.000 0.856 305 R HN 0.446 nan 8.270 nan 0.000 0.436 306 G N 0.251 108.923 108.800 -0.213 0.000 2.470 306 G HA2 -0.225 3.738 3.960 0.005 0.000 0.220 306 G HA3 -0.225 3.738 3.960 0.005 0.000 0.220 306 G C 1.296 176.216 174.900 0.033 0.000 1.121 306 G CA 0.441 45.511 45.100 -0.051 0.000 0.766 306 G HN 0.271 nan 8.290 nan 0.000 0.553 307 M N 0.155 119.731 119.600 -0.039 0.000 2.618 307 M HA 0.137 4.620 4.480 0.005 0.000 0.240 307 M C 1.713 178.008 176.300 -0.009 0.000 1.123 307 M CA 0.364 55.652 55.300 -0.021 0.000 1.060 307 M CB 0.240 32.799 32.600 -0.068 0.000 1.535 307 M HN 0.034 nan 8.290 nan 0.000 0.507 308 K N 0.158 120.547 120.400 -0.019 0.000 2.504 308 K HA -0.010 4.313 4.320 0.005 0.000 0.195 308 K C 1.294 177.975 176.600 0.134 0.000 1.036 308 K CA 1.239 57.526 56.287 -0.001 0.000 0.984 308 K CB -0.183 32.292 32.500 -0.042 0.000 0.788 308 K HN 0.377 nan 8.250 nan 0.000 0.488 309 T N -2.514 112.134 114.554 0.157 0.000 3.337 309 T HA 0.127 4.480 4.350 0.005 0.000 0.299 309 T C 1.180 175.990 174.700 0.183 0.000 0.998 309 T CA -0.422 61.782 62.100 0.173 0.000 0.948 309 T CB -0.032 68.888 68.868 0.088 0.000 1.170 309 T HN -0.087 nan 8.240 nan 0.000 0.508 310 L N 2.929 124.295 121.223 0.238 0.000 2.012 310 L HA -0.103 4.240 4.340 0.005 0.000 0.210 310 L C 2.690 179.678 176.870 0.197 0.000 1.073 310 L CA 2.413 57.355 54.840 0.170 0.000 0.748 310 L CB -0.754 41.362 42.059 0.095 0.000 0.891 310 L HN 0.651 nan 8.230 nan 0.000 0.431 311 H N -0.588 118.485 119.070 0.005 0.000 2.321 311 H HA -0.161 4.399 4.556 0.006 0.000 0.300 311 H C 2.197 177.534 175.328 0.015 0.000 1.087 311 H CA 2.058 58.108 56.048 0.002 0.000 1.319 311 H CB -1.370 28.392 29.762 -0.000 0.000 1.379 311 H HN 0.417 nan 8.280 nan 0.000 0.501 312 L N 0.247 121.160 121.223 -0.517 0.000 2.042 312 L HA -0.135 4.208 4.340 0.005 0.000 0.210 312 L C 3.068 179.880 176.870 -0.096 0.000 1.076 312 L CA 1.622 56.264 54.840 -0.330 0.000 0.749 312 L CB -0.476 41.375 42.059 -0.347 0.000 0.893 312 L HN 0.197 nan 8.230 nan 0.000 0.432 313 R N -0.353 120.131 120.500 -0.027 0.000 2.062 313 R HA -0.077 4.266 4.340 0.005 0.000 0.229 313 R C 2.306 178.656 176.300 0.084 0.000 1.128 313 R CA 1.042 57.168 56.100 0.043 0.000 0.960 313 R CB -0.498 29.842 30.300 0.067 0.000 0.855 313 R HN 0.138 nan 8.270 nan 0.000 0.432 314 V N 1.751 121.709 119.914 0.073 0.000 2.469 314 V HA -0.276 3.847 4.120 0.005 0.000 0.251 314 V C 2.312 178.425 176.094 0.031 0.000 1.064 314 V CA 1.709 64.032 62.300 0.039 0.000 1.066 314 V CB -0.562 31.247 31.823 -0.023 0.000 0.667 314 V HN 0.375 nan 8.190 nan 0.000 0.461 315 Q N -0.312 119.500 119.800 0.020 0.000 1.975 315 Q HA -0.342 4.001 4.340 0.005 0.000 0.205 315 Q C 2.391 178.411 176.000 0.033 0.000 0.990 315 Q CA 2.344 58.154 55.803 0.012 0.000 0.845 315 Q CB -0.287 28.446 28.738 -0.008 0.000 0.913 315 Q HN 0.659 nan 8.270 nan 0.000 0.420 316 Q N 0.693 120.518 119.800 0.043 0.000 2.135 316 Q HA -0.222 4.121 4.340 0.005 0.000 0.204 316 Q C 1.943 178.009 176.000 0.111 0.000 0.981 316 Q CA 1.755 57.598 55.803 0.067 0.000 0.856 316 Q CB 0.060 28.843 28.738 0.074 0.000 0.902 316 Q HN 0.357 nan 8.270 nan 0.000 0.425 317 Q N -0.576 119.315 119.800 0.152 0.000 2.119 317 Q HA -0.119 4.224 4.340 0.005 0.000 0.201 317 Q C 1.843 177.957 176.000 0.190 0.000 0.972 317 Q CA 1.085 57.028 55.803 0.233 0.000 0.847 317 Q CB -0.064 28.873 28.738 0.333 0.000 0.903 317 Q HN 0.429 nan 8.270 nan 0.000 0.433 318 N N 0.371 119.149 118.700 0.129 0.000 2.084 318 N HA -0.105 4.638 4.740 0.005 0.000 0.190 318 N C 1.812 177.393 175.510 0.118 0.000 1.030 318 N CA 1.564 54.692 53.050 0.131 0.000 0.849 318 N CB -0.196 38.323 38.487 0.052 0.000 1.012 318 N HN 0.096 nan 8.380 nan 0.000 0.423 319 S N 0.087 115.818 115.700 0.052 0.000 2.355 319 S HA -0.096 4.377 4.470 0.005 0.000 0.210 319 S C 2.039 176.601 174.600 -0.063 0.000 1.035 319 S CA 1.725 59.918 58.200 -0.012 0.000 1.011 319 S CB -1.121 62.049 63.200 -0.050 0.000 1.000 319 S HN 0.326 nan 8.310 nan 0.000 0.423 320 T N 2.937 117.473 114.554 -0.029 0.000 2.701 320 T HA -0.275 4.078 4.350 0.005 0.000 0.265 320 T C 1.969 176.452 174.700 -0.362 0.000 1.032 320 T CA 1.666 63.758 62.100 -0.014 0.000 1.158 320 T CB -0.893 68.034 68.868 0.097 0.000 0.854 320 T HN 0.522 nan 8.240 nan 0.000 0.463 321 A N 1.293 123.925 122.820 -0.313 0.000 1.824 321 A HA -0.000 4.323 4.320 0.005 0.000 0.215 321 A C 2.273 179.496 177.584 -0.602 0.000 1.209 321 A CA 1.749 53.497 52.037 -0.482 0.000 0.614 321 A CB -1.141 17.851 19.000 -0.013 0.000 0.852 321 A HN 0.415 nan 8.150 nan 0.000 0.447 322 L N -0.080 120.918 121.223 -0.375 0.000 1.991 322 L HA -0.276 4.067 4.340 0.005 0.000 0.221 322 L C 2.542 179.271 176.870 -0.234 0.000 1.079 322 L CA 2.577 57.262 54.840 -0.259 0.000 0.778 322 L CB -0.628 41.547 42.059 0.192 0.000 0.893 322 L HN 0.408 nan 8.230 nan 0.000 0.437 323 R N -1.281 119.112 120.500 -0.178 0.000 2.097 323 R HA -0.192 4.151 4.340 0.005 0.000 0.236 323 R C 2.204 178.438 176.300 -0.109 0.000 1.135 323 R CA 2.048 58.058 56.100 -0.149 0.000 0.934 323 R CB -0.543 29.598 30.300 -0.265 0.000 0.846 323 R HN 0.417 nan 8.270 nan 0.000 0.431 324 M N -0.092 119.421 119.600 -0.145 0.000 2.358 324 M HA -0.104 4.379 4.480 0.005 0.000 0.264 324 M C 2.279 178.426 176.300 -0.256 0.000 1.064 324 M CA 1.128 56.299 55.300 -0.215 0.000 1.093 324 M CB -0.784 31.507 32.600 -0.515 0.000 1.401 324 M HN 0.220 nan 8.290 nan 0.000 0.440 325 A N 0.388 123.022 122.820 -0.310 0.000 1.873 325 A HA -0.166 4.157 4.320 0.005 0.000 0.215 325 A C 2.022 179.514 177.584 -0.154 0.000 1.186 325 A CA 1.567 53.455 52.037 -0.249 0.000 0.616 325 A CB -0.532 18.239 19.000 -0.380 0.000 0.823 325 A HN 0.535 nan 8.150 nan 0.000 0.442 326 E N 0.062 120.184 120.200 -0.129 0.000 2.023 326 E HA -0.193 4.160 4.350 0.005 0.000 0.196 326 E C 1.903 178.452 176.600 -0.084 0.000 1.003 326 E CA 1.496 57.843 56.400 -0.090 0.000 0.809 326 E CB -0.449 29.208 29.700 -0.071 0.000 0.755 326 E HN 0.661 nan 8.360 nan 0.000 0.449 327 I N 1.146 121.672 120.570 -0.073 0.000 2.236 327 I HA -0.322 3.851 4.170 0.005 0.000 0.249 327 I C 2.468 178.544 176.117 -0.068 0.000 1.102 327 I CA 1.144 62.414 61.300 -0.049 0.000 1.365 327 I CB -0.416 37.570 38.000 -0.025 0.000 1.051 327 I HN 0.148 nan 8.210 nan 0.000 0.420 328 L N 0.212 121.346 121.223 -0.149 0.000 2.027 328 L HA -0.192 4.151 4.340 0.005 0.000 0.206 328 L C 2.602 179.388 176.870 -0.140 0.000 1.074 328 L CA 1.361 56.062 54.840 -0.232 0.000 0.745 328 L CB -0.488 41.323 42.059 -0.413 0.000 0.898 328 L HN 0.252 nan 8.230 nan 0.000 0.433 329 E N 0.011 120.141 120.200 -0.117 0.000 2.204 329 E HA -0.187 4.166 4.350 0.005 0.000 0.195 329 E C 1.847 178.402 176.600 -0.075 0.000 0.990 329 E CA 0.889 57.228 56.400 -0.102 0.000 0.821 329 E CB 0.104 29.736 29.700 -0.115 0.000 0.750 329 E HN 0.466 nan 8.360 nan 0.000 0.477 330 A N -0.024 122.763 122.820 -0.056 0.000 2.251 330 A HA -0.011 4.312 4.320 0.005 0.000 0.209 330 A C 0.566 178.128 177.584 -0.037 0.000 1.187 330 A CA -0.133 51.874 52.037 -0.051 0.000 0.823 330 A CB -0.070 18.898 19.000 -0.053 0.000 0.846 330 A HN 0.219 nan 8.150 nan 0.000 0.486 331 H N 0.865 119.869 119.070 -0.109 0.000 2.582 331 H HA 0.208 4.767 4.556 0.005 0.000 0.345 331 H C -1.658 173.617 175.328 -0.087 0.000 1.104 331 H CA -1.303 54.681 56.048 -0.105 0.000 1.390 331 H CB 1.632 31.308 29.762 -0.144 0.000 1.461 331 H HN 0.095 nan 8.280 nan 0.000 0.551 332 P HA -0.012 nan 4.420 nan 0.000 0.233 332 P C 0.525 177.868 177.300 0.072 0.000 1.167 332 P CA 0.887 63.967 63.100 -0.035 0.000 0.770 332 P CB 0.465 32.100 31.700 -0.108 0.000 0.837 333 K N -0.831 119.722 120.400 0.254 0.000 2.353 333 K HA 0.170 4.493 4.320 0.005 0.000 0.195 333 K C 0.078 176.697 176.600 0.032 0.000 1.031 333 K CA 0.080 56.447 56.287 0.134 0.000 1.079 333 K CB 0.615 33.192 32.500 0.129 0.000 0.857 333 K HN -0.081 nan 8.250 nan 0.000 0.535 334 V N 1.685 121.619 119.914 0.033 0.000 2.318 334 V HA 0.170 4.293 4.120 0.005 0.000 0.271 334 V C 0.947 177.074 176.094 0.054 0.000 1.030 334 V CA -0.366 61.942 62.300 0.013 0.000 0.844 334 V CB 1.184 32.957 31.823 -0.082 0.000 1.015 334 V HN 0.111 nan 8.190 nan 0.000 0.460 335 R N 2.544 123.103 120.500 0.098 0.000 2.081 335 R HA -0.051 4.292 4.340 0.005 0.000 0.235 335 R C 0.833 177.203 176.300 0.116 0.000 1.131 335 R CA 1.583 57.742 56.100 0.099 0.000 0.960 335 R CB 0.013 30.387 30.300 0.123 0.000 0.856 335 R HN 0.797 nan 8.270 nan 0.000 0.436 336 H N -2.009 117.086 119.070 0.041 0.000 3.042 336 H HA 0.423 4.982 4.556 0.005 0.000 0.346 336 H C -1.800 173.502 175.328 -0.043 0.000 1.294 336 H CA -0.796 55.213 56.048 -0.065 0.000 1.141 336 H CB 1.525 31.195 29.762 -0.153 0.000 1.872 336 H HN -0.144 nan 8.280 nan 0.000 0.541 337 V N 4.292 124.225 119.914 0.032 0.000 2.623 337 V HA 0.260 4.383 4.120 0.005 0.000 0.304 337 V C -1.225 174.959 176.094 0.151 0.000 1.054 337 V CA -0.661 61.746 62.300 0.179 0.000 0.882 337 V CB 1.439 33.300 31.823 0.065 0.000 1.002 337 V HN 0.546 nan 8.190 nan 0.000 0.424 338 Y N 4.837 125.438 120.300 0.502 0.000 2.335 338 Y HA 0.737 5.290 4.550 0.005 0.000 0.339 338 Y C -0.525 175.651 175.900 0.460 0.000 0.987 338 Y CA -0.787 57.600 58.100 0.477 0.000 1.140 338 Y CB 1.220 39.941 38.460 0.437 0.000 1.173 338 Y HN 0.639 nan 8.280 nan 0.000 0.486 339 Y N 5.148 125.644 120.300 0.327 0.000 2.357 339 Y HA 0.286 4.839 4.550 0.006 0.000 0.319 339 Y C -2.553 173.202 175.900 -0.240 0.000 1.225 339 Y CA -2.771 55.373 58.100 0.073 0.000 1.095 339 Y CB 2.123 40.630 38.460 0.078 0.000 1.302 339 Y HN 0.258 nan 8.280 nan 0.000 0.429 340 P HA -0.027 nan 4.420 nan 0.000 0.221 340 P C 1.295 178.006 177.300 -0.982 0.000 1.145 340 P CA 2.055 64.492 63.100 -1.105 0.000 0.795 340 P CB 0.312 31.596 31.700 -0.695 0.000 0.775 341 G N -1.100 106.907 108.800 -1.321 0.000 2.572 341 G HA2 -0.022 3.941 3.960 0.005 0.000 0.216 341 G HA3 -0.022 3.941 3.960 0.005 0.000 0.216 341 G C 0.597 175.326 174.900 -0.285 0.000 1.133 341 G CA -0.054 44.272 45.100 -1.290 0.000 0.791 341 G HN 0.205 nan 8.290 nan 0.000 0.538 342 L N 0.299 121.473 121.223 -0.082 0.000 2.472 342 L HA 0.133 4.476 4.340 0.005 0.000 0.260 342 L C 1.543 178.148 176.870 -0.441 0.000 1.209 342 L CA -0.207 54.565 54.840 -0.113 0.000 0.817 342 L CB 0.928 43.002 42.059 0.024 0.000 1.106 342 L HN 0.191 nan 8.230 nan 0.000 0.479 343 Q N 0.097 119.619 119.800 -0.465 0.000 2.424 343 Q HA -0.040 4.303 4.340 0.005 0.000 0.204 343 Q C 1.678 177.531 176.000 -0.245 0.000 0.933 343 Q CA 0.859 56.304 55.803 -0.596 0.000 0.929 343 Q CB 0.373 28.892 28.738 -0.365 0.000 1.037 343 Q HN 0.806 nan 8.270 nan 0.000 0.511 344 S N -0.779 114.838 115.700 -0.138 0.000 2.558 344 S HA -0.028 4.445 4.470 0.005 0.000 0.217 344 S C 0.665 175.280 174.600 0.025 0.000 0.975 344 S CA -0.217 57.942 58.200 -0.068 0.000 0.912 344 S CB -0.199 62.928 63.200 -0.122 0.000 0.776 344 S HN 0.303 nan 8.310 nan 0.000 0.526 345 H N 3.114 122.176 119.070 -0.013 0.000 2.819 345 H HA 0.195 4.754 4.556 0.005 0.000 0.303 345 H C -1.916 173.481 175.328 0.114 0.000 1.058 345 H CA -1.445 54.646 56.048 0.073 0.000 1.471 345 H CB 1.279 31.082 29.762 0.070 0.000 1.480 345 H HN 0.038 nan 8.280 nan 0.000 0.517 346 P HA -0.182 nan 4.420 nan 0.000 0.218 346 P C 0.274 177.639 177.300 0.108 0.000 1.146 346 P CA 1.385 64.445 63.100 -0.067 0.000 0.820 346 P CB 0.299 31.906 31.700 -0.154 0.000 0.778 347 E N -2.634 117.641 120.200 0.126 0.000 2.887 347 E HA 0.038 4.391 4.350 0.005 0.000 0.206 347 E C 0.887 177.542 176.600 0.091 0.000 0.983 347 E CA -0.216 56.212 56.400 0.047 0.000 1.141 347 E CB -1.015 28.689 29.700 0.007 0.000 1.061 347 E HN 0.387 nan 8.360 nan 0.000 0.468 348 H N 2.460 121.666 119.070 0.227 0.000 2.457 348 H HA -0.157 4.403 4.556 0.006 0.000 0.297 348 H C 2.063 177.415 175.328 0.039 0.000 1.092 348 H CA 2.481 58.564 56.048 0.058 0.000 1.309 348 H CB 0.041 29.831 29.762 0.047 0.000 1.382 348 H HN 0.353 nan 8.280 nan 0.000 0.535 349 H N -1.127 117.962 119.070 0.031 0.000 2.470 349 H HA -0.025 4.534 4.556 0.005 0.000 0.289 349 H C 2.067 177.375 175.328 -0.034 0.000 1.033 349 H CA 1.281 57.316 56.048 -0.023 0.000 1.331 349 H CB -0.359 29.432 29.762 0.047 0.000 1.414 349 H HN 0.480 nan 8.280 nan 0.000 0.545 350 I N 1.032 121.300 120.570 -0.504 0.000 2.585 350 I HA -0.036 4.137 4.170 0.005 0.000 0.254 350 I C 2.895 178.931 176.117 -0.135 0.000 1.129 350 I CA 0.658 61.784 61.300 -0.291 0.000 1.455 350 I CB -0.193 37.605 38.000 -0.336 0.000 1.111 350 I HN 0.273 nan 8.210 nan 0.000 0.433 351 A N 0.976 123.724 122.820 -0.121 0.000 1.851 351 A HA -0.272 4.051 4.320 0.005 0.000 0.216 351 A C 2.321 179.964 177.584 0.099 0.000 1.195 351 A CA 1.862 53.910 52.037 0.018 0.000 0.622 351 A CB -0.620 18.396 19.000 0.026 0.000 0.831 351 A HN 0.239 nan 8.150 nan 0.000 0.444 352 K N -0.353 120.062 120.400 0.026 0.000 2.113 352 K HA -0.224 4.099 4.320 0.005 0.000 0.208 352 K C 2.209 178.811 176.600 0.003 0.000 1.047 352 K CA 1.897 58.218 56.287 0.055 0.000 0.928 352 K CB -0.115 32.302 32.500 -0.139 0.000 0.716 352 K HN 0.570 nan 8.250 nan 0.000 0.446 353 K N 0.833 121.219 120.400 -0.022 0.000 2.228 353 K HA -0.150 4.173 4.320 0.005 0.000 0.202 353 K C 1.192 177.777 176.600 -0.025 0.000 1.051 353 K CA 1.386 57.663 56.287 -0.016 0.000 0.960 353 K CB 0.211 32.708 32.500 -0.005 0.000 0.743 353 K HN 0.275 nan 8.250 nan 0.000 0.458 354 Q N 0.417 120.196 119.800 -0.034 0.000 2.115 354 Q HA 0.290 4.633 4.340 0.005 0.000 0.249 354 Q C -0.677 175.286 176.000 -0.063 0.000 0.830 354 Q CA -0.386 55.393 55.803 -0.040 0.000 1.104 354 Q CB 0.537 29.257 28.738 -0.030 0.000 1.207 354 Q HN 0.095 nan 8.270 nan 0.000 0.464 355 M N 0.871 120.410 119.600 -0.101 0.000 2.365 355 M HA 0.232 4.715 4.480 0.005 0.000 0.287 355 M C -0.194 175.925 176.300 -0.302 0.000 1.154 355 M CA -0.435 54.749 55.300 -0.193 0.000 0.941 355 M CB 2.556 35.019 32.600 -0.229 0.000 1.704 355 M HN 0.196 nan 8.290 nan 0.000 0.479 356 T N -2.020 112.360 114.554 -0.290 0.000 3.086 356 T HA 0.462 4.815 4.350 0.005 0.000 0.250 356 T C 0.508 174.963 174.700 -0.408 0.000 1.074 356 T CA 0.220 62.150 62.100 -0.283 0.000 0.988 356 T CB 0.166 68.938 68.868 -0.160 0.000 0.988 356 T HN 0.845 nan 8.240 nan 0.000 0.530 357 G N -0.211 108.230 108.800 -0.599 0.000 2.677 357 G HA2 0.530 4.493 3.960 0.005 0.000 0.291 357 G HA3 0.530 4.493 3.960 0.005 0.000 0.291 357 G C -1.040 173.364 174.900 -0.827 0.000 1.435 357 G CA -0.888 43.850 45.100 -0.603 0.000 0.826 357 G HN 0.066 nan 8.290 nan 0.000 0.491 358 F N 0.859 120.776 119.950 -0.055 0.000 2.683 358 F HA 0.543 5.073 4.527 0.006 0.000 0.306 358 F C 1.375 177.118 175.800 -0.095 0.000 1.102 358 F CA -0.017 57.863 58.000 -0.199 0.000 1.244 358 F CB 0.725 39.429 39.000 -0.492 0.000 1.029 358 F HN 1.133 nan 8.300 nan 0.000 0.545 359 G N 0.286 109.154 108.800 0.114 0.000 2.710 359 G HA2 0.075 4.038 3.960 0.005 0.000 0.668 359 G HA3 0.075 4.038 3.960 0.005 0.000 0.668 359 G C 0.661 175.774 174.900 0.355 0.000 1.320 359 G CA -0.499 44.693 45.100 0.153 0.000 0.860 359 G HN 0.535 nan 8.290 nan 0.000 0.538 360 G N -0.632 108.433 108.800 0.442 0.000 3.324 360 G HA2 0.698 4.661 3.960 0.005 0.000 0.251 360 G HA3 0.698 4.661 3.960 0.005 0.000 0.251 360 G C 0.534 175.844 174.900 0.684 0.000 1.072 360 G CA 1.351 46.799 45.100 0.580 0.000 0.787 360 G HN 1.918 nan 8.290 nan 0.000 0.537 361 A N 0.300 123.505 122.820 0.642 0.000 2.305 361 A HA 0.758 5.081 4.320 0.005 0.000 0.322 361 A C -1.010 176.892 177.584 0.530 0.000 1.187 361 A CA -0.424 51.931 52.037 0.530 0.000 0.825 361 A CB 1.793 21.039 19.000 0.411 0.000 1.164 361 A HN 0.317 nan 8.150 nan 0.000 0.498 362 V N 2.041 122.273 119.914 0.530 0.000 2.623 362 V HA 0.471 4.594 4.120 0.005 0.000 0.304 362 V C -0.114 176.288 176.094 0.514 0.000 1.054 362 V CA -0.481 62.137 62.300 0.531 0.000 0.882 362 V CB 1.972 34.104 31.823 0.515 0.000 1.002 362 V HN 0.886 nan 8.190 nan 0.000 0.424 363 S N 5.170 121.155 115.700 0.475 0.000 2.472 363 S HA 0.915 5.388 4.470 0.005 0.000 0.303 363 S C -0.759 174.248 174.600 0.677 0.000 1.099 363 S CA -0.479 57.945 58.200 0.374 0.000 1.077 363 S CB 1.155 64.442 63.200 0.146 0.000 1.031 363 S HN 0.684 nan 8.310 nan 0.000 0.487 364 F N -0.495 119.716 119.950 0.436 0.000 2.645 364 F HA 0.666 5.196 4.527 0.005 0.000 0.310 364 F C -0.959 175.045 175.800 0.341 0.000 1.102 364 F CA -1.191 57.053 58.000 0.407 0.000 0.952 364 F CB 1.088 40.232 39.000 0.239 0.000 1.326 364 F HN 0.376 nan 8.300 nan 0.000 0.456 365 E N 2.038 122.533 120.200 0.491 0.000 2.133 365 E HA 0.517 4.870 4.350 0.005 0.000 0.274 365 E C -0.931 175.842 176.600 0.289 0.000 0.930 365 E CA -1.106 55.484 56.400 0.316 0.000 0.770 365 E CB 2.649 32.529 29.700 0.300 0.000 1.104 365 E HN 0.472 nan 8.360 nan 0.000 0.403 366 V N 2.278 122.319 119.914 0.212 0.000 3.003 366 V HA -0.050 4.073 4.120 0.005 0.000 0.305 366 V C 0.641 176.792 176.094 0.095 0.000 1.078 366 V CA -0.071 62.303 62.300 0.124 0.000 1.083 366 V CB 1.195 33.054 31.823 0.061 0.000 1.039 366 V HN 0.775 nan 8.190 nan 0.000 0.481 367 D N 2.209 122.642 120.400 0.056 0.000 2.483 367 D HA 0.446 5.089 4.640 0.005 0.000 0.220 367 D C 0.166 176.499 176.300 0.055 0.000 1.173 367 D CA 0.716 54.751 54.000 0.057 0.000 0.964 367 D CB 0.209 41.036 40.800 0.045 0.000 1.046 367 D HN 0.746 nan 8.370 nan 0.000 0.517 368 G N 2.737 111.578 108.800 0.068 0.000 2.450 368 G HA2 0.209 4.173 3.960 0.005 0.000 0.273 368 G HA3 0.209 4.173 3.960 0.005 0.000 0.273 368 G C -1.427 173.518 174.900 0.075 0.000 1.221 368 G CA -0.448 44.693 45.100 0.068 0.000 0.900 368 G HN 0.427 nan 8.290 nan 0.000 0.483 369 D N -0.972 119.475 120.400 0.079 0.000 2.687 369 D HA 0.415 5.058 4.640 0.005 0.000 0.264 369 D C 1.559 177.916 176.300 0.095 0.000 1.091 369 D CA -0.849 53.201 54.000 0.083 0.000 1.123 369 D CB 0.643 41.488 40.800 0.074 0.000 1.407 369 D HN 0.412 nan 8.370 nan 0.000 0.591 370 L N -0.286 121.001 121.223 0.106 0.000 2.010 370 L HA -0.195 4.148 4.340 0.005 0.000 0.219 370 L C 1.942 178.868 176.870 0.093 0.000 1.077 370 L CA 1.697 56.608 54.840 0.119 0.000 0.773 370 L CB -0.614 41.547 42.059 0.170 0.000 0.892 370 L HN 0.462 nan 8.230 nan 0.000 0.436 371 L N -0.740 120.536 121.223 0.089 0.000 2.056 371 L HA -0.198 4.145 4.340 0.005 0.000 0.207 371 L C 2.531 179.446 176.870 0.075 0.000 1.078 371 L CA 2.005 56.888 54.840 0.072 0.000 0.749 371 L CB -1.277 40.823 42.059 0.068 0.000 0.901 371 L HN 0.336 nan 8.230 nan 0.000 0.433 372 T N -0.902 113.703 114.554 0.084 0.000 2.737 372 T HA -0.135 4.218 4.350 0.005 0.000 0.265 372 T C 1.824 176.604 174.700 0.133 0.000 1.038 372 T CA 1.794 63.951 62.100 0.095 0.000 1.144 372 T CB -0.109 68.809 68.868 0.084 0.000 0.866 372 T HN 0.333 nan 8.240 nan 0.000 0.434 373 T N 2.223 116.859 114.554 0.137 0.000 2.699 373 T HA -0.123 4.230 4.350 0.005 0.000 0.268 373 T C 2.329 177.150 174.700 0.202 0.000 1.036 373 T CA 1.278 63.495 62.100 0.194 0.000 1.147 373 T CB -0.600 68.359 68.868 0.151 0.000 0.862 373 T HN 0.426 nan 8.240 nan 0.000 0.446 374 A N 1.682 124.567 122.820 0.109 0.000 1.883 374 A HA -0.158 4.165 4.320 0.005 0.000 0.217 374 A C 2.232 179.848 177.584 0.053 0.000 1.186 374 A CA 1.950 54.016 52.037 0.048 0.000 0.624 374 A CB -0.616 18.391 19.000 0.012 0.000 0.822 374 A HN 0.454 nan 8.150 nan 0.000 0.444 375 K N -1.465 118.987 120.400 0.086 0.000 2.152 375 K HA -0.199 4.124 4.320 0.005 0.000 0.206 375 K C 1.747 178.426 176.600 0.131 0.000 1.048 375 K CA 1.720 58.058 56.287 0.086 0.000 0.933 375 K CB -0.312 32.244 32.500 0.094 0.000 0.721 375 K HN 0.487 nan 8.250 nan 0.000 0.447 376 F N 1.212 121.185 119.950 0.039 0.000 2.039 376 F HA -0.180 4.349 4.527 0.005 0.000 0.294 376 F C 2.012 177.844 175.800 0.053 0.000 1.130 376 F CA 1.656 59.690 58.000 0.056 0.000 1.189 376 F CB -1.059 37.993 39.000 0.087 0.000 0.983 376 F HN -0.128 nan 8.300 nan 0.000 0.471 377 V N 0.296 119.945 119.914 -0.442 0.000 2.469 377 V HA -0.246 3.877 4.120 0.005 0.000 0.251 377 V C 1.828 177.742 176.094 -0.300 0.000 1.064 377 V CA 2.717 64.694 62.300 -0.538 0.000 1.066 377 V CB -0.945 30.703 31.823 -0.291 0.000 0.667 377 V HN 0.351 nan 8.190 nan 0.000 0.461 378 D N 0.676 120.980 120.400 -0.161 0.000 2.269 378 D HA 0.074 4.717 4.640 0.005 0.000 0.208 378 D C 2.143 178.388 176.300 -0.092 0.000 0.963 378 D CA 1.504 55.442 54.000 -0.103 0.000 0.864 378 D CB -0.169 40.600 40.800 -0.052 0.000 0.936 378 D HN 0.646 nan 8.370 nan 0.000 0.505 379 A N 0.013 122.779 122.820 -0.091 0.000 2.016 379 A HA 0.079 4.402 4.320 0.005 0.000 0.217 379 A C 1.116 178.658 177.584 -0.070 0.000 1.162 379 A CA 0.066 52.077 52.037 -0.042 0.000 0.662 379 A CB -0.335 18.689 19.000 0.040 0.000 0.812 379 A HN 0.157 nan 8.150 nan 0.000 0.450 380 L N -0.123 121.006 121.223 -0.157 0.000 2.499 380 L HA 0.037 4.380 4.340 0.005 0.000 0.281 380 L C 1.271 178.078 176.870 -0.106 0.000 1.234 380 L CA 0.127 54.890 54.840 -0.128 0.000 0.839 380 L CB 0.351 42.294 42.059 -0.194 0.000 1.104 380 L HN 0.246 nan 8.230 nan 0.000 0.500 381 K N 2.012 122.363 120.400 -0.081 0.000 2.425 381 K HA 0.268 4.591 4.320 0.005 0.000 0.201 381 K C 1.399 177.917 176.600 -0.137 0.000 1.128 381 K CA 0.227 56.457 56.287 -0.095 0.000 1.000 381 K CB 0.864 33.328 32.500 -0.060 0.000 0.961 381 K HN 0.554 nan 8.250 nan 0.000 0.555 382 I N 2.087 122.581 120.570 -0.128 0.000 2.729 382 I HA 0.030 4.203 4.170 0.005 0.000 0.256 382 I C -1.497 174.445 176.117 -0.292 0.000 1.115 382 I CA -0.267 60.933 61.300 -0.167 0.000 1.446 382 I CB -0.750 37.211 38.000 -0.065 0.000 1.176 382 I HN -0.046 nan 8.210 nan 0.000 0.446 383 P HA 0.048 nan 4.420 nan 0.000 0.274 383 P C -1.372 175.702 177.300 -0.377 0.000 1.237 383 P CA 0.294 63.193 63.100 -0.337 0.000 0.793 383 P CB 0.456 31.895 31.700 -0.436 0.000 0.977 384 Y N 0.082 120.275 120.300 -0.180 0.000 2.310 384 Y HA 0.314 4.867 4.550 0.005 0.000 0.326 384 Y C 1.051 176.842 175.900 -0.181 0.000 1.151 384 Y CA -0.454 57.556 58.100 -0.150 0.000 1.195 384 Y CB 0.691 39.079 38.460 -0.120 0.000 1.210 384 Y HN 0.127 nan 8.280 nan 0.000 0.483 385 I N 3.908 124.483 120.570 0.008 0.000 2.347 385 I HA 0.489 4.662 4.170 0.005 0.000 0.294 385 I C 0.125 176.215 176.117 -0.045 0.000 1.090 385 I CA 0.141 61.398 61.300 -0.071 0.000 1.314 385 I CB -0.443 37.505 38.000 -0.086 0.000 1.423 385 I HN 0.685 nan 8.210 nan 0.000 0.503 386 A N 8.119 130.903 122.820 -0.061 0.000 2.540 386 A HA 0.810 5.133 4.320 0.005 0.000 0.291 386 A C -2.924 174.627 177.584 -0.055 0.000 1.083 386 A CA -1.024 50.976 52.037 -0.061 0.000 0.650 386 A CB 1.277 20.237 19.000 -0.067 0.000 1.292 386 A HN 0.359 nan 8.150 nan 0.000 0.435 387 P HA 0.607 nan 4.420 nan 0.000 0.293 387 P C 0.262 177.544 177.300 -0.030 0.000 1.304 387 P CA 0.605 63.693 63.100 -0.020 0.000 0.767 387 P CB 0.925 32.609 31.700 -0.026 0.000 1.247 388 S N -1.944 113.752 115.700 -0.007 0.000 3.914 388 S HA 0.026 4.499 4.470 0.005 0.000 0.674 388 S C -0.891 173.691 174.600 -0.031 0.000 1.528 388 S CA 0.499 58.609 58.200 -0.150 0.000 1.636 388 S CB -1.486 61.578 63.200 -0.227 0.000 0.356 388 S HN 0.670 nan 8.310 nan 0.000 1.280 389 F N -2.482 117.338 119.950 -0.217 0.000 2.978 389 F HA 0.666 5.196 4.527 0.004 0.000 0.324 389 F C 0.932 176.413 175.800 -0.531 0.000 1.157 389 F CA 0.037 57.871 58.000 -0.276 0.000 0.879 389 F CB 0.610 39.502 39.000 -0.181 0.000 1.364 389 F HN 1.850 nan 8.300 nan 0.000 0.465 390 G N -0.606 107.945 108.800 -0.414 0.000 2.175 390 G HA2 0.244 4.207 3.960 0.005 0.000 0.244 390 G HA3 0.244 4.207 3.960 0.005 0.000 0.244 390 G C 0.192 174.801 174.900 -0.484 0.000 0.982 390 G CA 0.012 44.391 45.100 -1.202 0.000 0.641 390 G HN 1.749 nan 8.290 nan 0.000 0.527 391 G N -1.713 106.939 108.800 -0.246 0.000 2.509 391 G HA2 0.476 4.439 3.960 0.005 0.000 0.328 391 G HA3 0.476 4.439 3.960 0.005 0.000 0.328 391 G C 1.217 176.068 174.900 -0.080 0.000 1.194 391 G CA 0.352 45.357 45.100 -0.158 0.000 0.967 391 G HN 0.628 nan 8.290 nan 0.000 0.488 392 C N -0.504 118.712 119.300 -0.139 0.000 2.403 392 C HA -0.027 4.436 4.460 0.005 0.000 0.279 392 C C 1.229 176.222 174.990 0.005 0.000 1.269 392 C CA 0.659 59.631 59.018 -0.077 0.000 1.774 392 C CB -1.016 26.631 27.740 -0.154 0.000 1.993 392 C HN 0.643 nan 8.230 nan 0.000 0.496 393 E N 0.858 121.068 120.200 0.017 0.000 2.283 393 E HA 0.314 4.667 4.350 0.005 0.000 0.278 393 E C 0.036 176.664 176.600 0.048 0.000 1.027 393 E CA 0.111 56.553 56.400 0.070 0.000 0.843 393 E CB 0.706 30.511 29.700 0.176 0.000 1.062 393 E HN 0.220 nan 8.360 nan 0.000 0.401 394 S N 2.112 117.821 115.700 0.016 0.000 2.592 394 S HA 0.435 4.908 4.470 0.005 0.000 0.271 394 S C 0.093 174.598 174.600 -0.158 0.000 1.326 394 S CA -0.355 57.812 58.200 -0.054 0.000 1.024 394 S CB 0.267 63.455 63.200 -0.020 0.000 0.921 394 S HN 0.324 nan 8.310 nan 0.000 0.527 395 I N 1.810 122.200 120.570 -0.300 0.000 2.619 395 I HA 0.455 4.628 4.170 0.005 0.000 0.292 395 I C -0.988 174.804 176.117 -0.543 0.000 1.100 395 I CA -0.920 60.205 61.300 -0.291 0.000 1.043 395 I CB 2.099 40.033 38.000 -0.111 0.000 1.239 395 I HN 0.297 nan 8.210 nan 0.000 0.420 396 V N 1.947 121.581 119.914 -0.467 0.000 2.864 396 V HA 0.811 4.934 4.120 0.005 0.000 0.314 396 V C -1.073 174.879 176.094 -0.236 0.000 1.073 396 V CA -0.504 61.519 62.300 -0.463 0.000 0.956 396 V CB 2.177 33.713 31.823 -0.479 0.000 1.023 396 V HN 0.885 nan 8.190 nan 0.000 0.435 397 D N 1.698 121.993 120.400 -0.175 0.000 2.685 397 D HA 0.187 4.830 4.640 0.005 0.000 0.236 397 D C -1.407 174.841 176.300 -0.086 0.000 1.233 397 D CA -0.578 53.355 54.000 -0.111 0.000 0.760 397 D CB 2.320 43.078 40.800 -0.069 0.000 1.410 397 D HN 0.555 nan 8.370 nan 0.000 0.439 398 Q N 1.585 121.345 119.800 -0.067 0.000 2.509 398 Q HA 0.321 4.664 4.340 0.005 0.000 0.236 398 Q C -1.804 174.201 176.000 0.008 0.000 1.073 398 Q CA -1.997 53.784 55.803 -0.037 0.000 0.867 398 Q CB 1.610 30.327 28.738 -0.036 0.000 1.181 398 Q HN 0.207 nan 8.270 nan 0.000 0.526 399 P HA -0.316 nan 4.420 nan 0.000 0.219 399 P C 0.658 178.108 177.300 0.251 0.000 1.151 399 P CA 1.698 64.865 63.100 0.112 0.000 0.850 399 P CB 0.320 32.039 31.700 0.032 0.000 0.784 400 A N -1.361 121.563 122.820 0.173 0.000 1.898 400 A HA -0.144 4.179 4.320 0.005 0.000 0.216 400 A C 2.193 180.011 177.584 0.390 0.000 1.181 400 A CA 1.444 53.642 52.037 0.269 0.000 0.620 400 A CB -1.286 17.844 19.000 0.216 0.000 0.819 400 A HN 0.149 nan 8.150 nan 0.000 0.442 401 I N -1.348 119.323 120.570 0.169 0.000 2.400 401 I HA -0.104 4.069 4.170 0.005 0.000 0.248 401 I C 2.430 178.516 176.117 -0.052 0.000 1.109 401 I CA 0.677 61.922 61.300 -0.091 0.000 1.425 401 I CB -0.180 37.552 38.000 -0.447 0.000 1.094 401 I HN 0.228 nan 8.210 nan 0.000 0.425 402 M N -0.045 119.546 119.600 -0.014 0.000 2.476 402 M HA -0.033 4.450 4.480 0.005 0.000 0.262 402 M C 1.085 177.381 176.300 -0.007 0.000 1.079 402 M CA 1.346 56.631 55.300 -0.025 0.000 1.104 402 M CB -0.303 32.279 32.600 -0.029 0.000 1.409 402 M HN 0.165 nan 8.290 nan 0.000 0.467 403 S N -2.619 113.104 115.700 0.038 0.000 2.904 403 S HA 0.184 4.657 4.470 0.005 0.000 0.260 403 S C 0.158 174.508 174.600 -0.417 0.000 1.000 403 S CA -0.481 57.609 58.200 -0.183 0.000 1.274 403 S CB 0.252 63.272 63.200 -0.300 0.000 1.196 403 S HN 0.396 nan 8.310 nan 0.000 0.678 404 Y N -0.929 119.441 120.300 0.117 0.000 2.825 404 Y HA 0.348 4.900 4.550 0.005 0.000 0.259 404 Y C 0.990 176.999 175.900 0.181 0.000 1.113 404 Y CA -1.251 56.918 58.100 0.115 0.000 1.241 404 Y CB 0.017 38.532 38.460 0.092 0.000 1.331 404 Y HN 0.409 nan 8.280 nan 0.000 0.570 405 W N 2.983 124.339 121.300 0.095 0.000 2.468 405 W HA -0.180 4.483 4.660 0.005 0.000 0.262 405 W C 1.273 177.819 176.519 0.045 0.000 1.241 405 W CA 1.990 59.372 57.345 0.062 0.000 1.232 405 W CB 0.252 29.731 29.460 0.031 0.000 1.124 405 W HN 0.374 nan 8.180 nan 0.000 0.597 406 D N 0.407 120.882 120.400 0.126 0.000 2.317 406 D HA -0.094 4.549 4.640 0.005 0.000 0.211 406 D C 0.777 177.065 176.300 -0.020 0.000 0.966 406 D CA 0.611 54.626 54.000 0.025 0.000 0.876 406 D CB -0.471 40.349 40.800 0.034 0.000 0.927 406 D HN 0.147 nan 8.370 nan 0.000 0.519 407 L N 1.103 122.332 121.223 0.010 0.000 2.387 407 L HA 0.254 4.597 4.340 0.005 0.000 0.266 407 L C 0.802 177.624 176.870 -0.081 0.000 1.059 407 L CA -1.041 53.801 54.840 0.004 0.000 0.801 407 L CB 1.603 43.721 42.059 0.099 0.000 1.223 407 L HN -0.075 nan 8.230 nan 0.000 0.456 408 S N -0.650 115.009 115.700 -0.069 0.000 2.601 408 S HA 0.075 4.548 4.470 0.005 0.000 0.271 408 S C 0.639 175.190 174.600 -0.081 0.000 1.305 408 S CA -0.554 57.584 58.200 -0.102 0.000 1.022 408 S CB 1.442 64.598 63.200 -0.073 0.000 0.940 408 S HN 0.724 nan 8.310 nan 0.000 0.525 409 Q N 2.304 122.044 119.800 -0.101 0.000 2.173 409 Q HA -0.224 4.119 4.340 0.005 0.000 0.208 409 Q C 1.721 177.700 176.000 -0.034 0.000 0.989 409 Q CA 2.519 58.286 55.803 -0.060 0.000 0.872 409 Q CB -0.649 28.058 28.738 -0.053 0.000 0.909 409 Q HN 0.853 nan 8.270 nan 0.000 0.420 410 S N 0.444 116.121 115.700 -0.039 0.000 2.387 410 S HA -0.102 4.371 4.470 0.005 0.000 0.226 410 S C 1.264 175.842 174.600 -0.037 0.000 1.026 410 S CA 1.069 59.248 58.200 -0.035 0.000 0.972 410 S CB -0.170 63.009 63.200 -0.036 0.000 0.814 410 S HN 0.453 nan 8.310 nan 0.000 0.477 411 D N 1.135 121.518 120.400 -0.029 0.000 2.194 411 D HA 0.065 4.708 4.640 0.005 0.000 0.204 411 D C 2.149 178.454 176.300 0.009 0.000 0.964 411 D CA 0.571 54.562 54.000 -0.016 0.000 0.846 411 D CB -0.098 40.705 40.800 0.004 0.000 0.962 411 D HN 0.305 nan 8.370 nan 0.000 0.490 412 R N 0.616 121.121 120.500 0.008 0.000 2.061 412 R HA 0.030 4.373 4.340 0.005 0.000 0.230 412 R C 2.210 178.492 176.300 -0.029 0.000 1.140 412 R CA 1.174 57.270 56.100 -0.005 0.000 0.940 412 R CB -0.366 29.937 30.300 0.005 0.000 0.839 412 R HN 0.053 nan 8.270 nan 0.000 0.429 413 A N 1.439 124.248 122.820 -0.017 0.000 2.076 413 A HA -0.185 4.138 4.320 0.005 0.000 0.220 413 A C 1.942 179.514 177.584 -0.021 0.000 1.160 413 A CA 1.231 53.262 52.037 -0.009 0.000 0.653 413 A CB -0.376 18.620 19.000 -0.007 0.000 0.801 413 A HN 0.225 nan 8.150 nan 0.000 0.455 414 K N -2.212 118.156 120.400 -0.053 0.000 2.519 414 K HA -0.126 4.197 4.320 0.005 0.000 0.196 414 K C -0.528 175.938 176.600 -0.223 0.000 1.041 414 K CA 0.845 57.041 56.287 -0.151 0.000 0.954 414 K CB -0.117 32.272 32.500 -0.185 0.000 0.774 414 K HN 0.481 nan 8.250 nan 0.000 0.480 415 Y N -0.688 119.598 120.300 -0.024 0.000 2.779 415 Y HA 0.218 4.772 4.550 0.005 0.000 0.271 415 Y C 0.647 176.546 175.900 -0.002 0.000 0.940 415 Y CA -0.459 57.634 58.100 -0.011 0.000 1.112 415 Y CB 0.906 39.367 38.460 0.000 0.000 1.200 415 Y HN 0.171 nan 8.280 nan 0.000 0.643 416 G N 0.371 109.275 108.800 0.174 0.000 2.302 416 G HA2 -0.320 3.643 3.960 0.005 0.000 0.263 416 G HA3 -0.320 3.643 3.960 0.005 0.000 0.263 416 G C 0.235 175.267 174.900 0.219 0.000 0.995 416 G CA 0.443 45.644 45.100 0.168 0.000 0.622 416 G HN 0.223 nan 8.290 nan 0.000 0.538 417 I N 2.204 122.792 120.570 0.030 0.000 2.452 417 I HA 0.386 4.559 4.170 0.005 0.000 0.287 417 I C 0.705 176.817 176.117 -0.008 0.000 1.079 417 I CA 0.218 61.464 61.300 -0.090 0.000 1.387 417 I CB 0.376 38.093 38.000 -0.472 0.000 1.404 417 I HN 0.085 nan 8.210 nan 0.000 0.522 418 M N 4.858 124.490 119.600 0.053 0.000 2.664 418 M HA 0.321 4.804 4.480 0.005 0.000 0.314 418 M C 0.608 176.960 176.300 0.086 0.000 1.200 418 M CA -0.698 54.645 55.300 0.073 0.000 0.916 418 M CB 1.317 33.974 32.600 0.095 0.000 1.717 418 M HN 0.281 nan 8.290 nan 0.000 0.470 419 D N 0.426 120.888 120.400 0.102 0.000 2.350 419 D HA -0.052 4.591 4.640 0.005 0.000 0.216 419 D C 1.251 177.614 176.300 0.106 0.000 0.968 419 D CA 1.006 55.081 54.000 0.125 0.000 0.894 419 D CB -0.107 40.777 40.800 0.140 0.000 0.909 419 D HN 0.605 nan 8.370 nan 0.000 0.520 420 N N -0.409 118.352 118.700 0.103 0.000 2.220 420 N HA -0.033 4.710 4.740 0.005 0.000 0.182 420 N C 0.357 175.926 175.510 0.098 0.000 1.023 420 N CA -0.321 52.795 53.050 0.110 0.000 0.856 420 N CB 0.221 38.782 38.487 0.123 0.000 0.997 420 N HN 0.014 nan 8.380 nan 0.000 0.429 421 L N 2.332 123.612 121.223 0.096 0.000 2.640 421 L HA -0.020 4.323 4.340 0.005 0.000 0.280 421 L C -0.732 176.110 176.870 -0.048 0.000 1.229 421 L CA 0.770 55.642 54.840 0.052 0.000 0.919 421 L CB 0.281 42.362 42.059 0.037 0.000 1.168 421 L HN -0.192 nan 8.230 nan 0.000 0.496 422 V N 6.483 126.285 119.914 -0.186 0.000 2.680 422 V HA 0.602 4.725 4.120 0.005 0.000 0.309 422 V C -0.065 175.839 176.094 -0.317 0.000 1.052 422 V CA -0.891 61.233 62.300 -0.293 0.000 0.908 422 V CB 2.010 33.542 31.823 -0.485 0.000 1.001 422 V HN 0.723 nan 8.190 nan 0.000 0.431 423 R N 2.908 123.308 120.500 -0.167 0.000 2.439 423 R HA 0.469 4.812 4.340 0.005 0.000 0.310 423 R C -2.082 174.220 176.300 0.004 0.000 0.955 423 R CA -0.450 55.616 56.100 -0.056 0.000 0.853 423 R CB 1.495 31.770 30.300 -0.043 0.000 1.171 423 R HN 0.590 nan 8.270 nan 0.000 0.449 424 F N 1.841 121.786 119.950 -0.009 0.000 2.444 424 F HA 0.292 4.822 4.527 0.005 0.000 0.342 424 F C -0.112 175.648 175.800 -0.067 0.000 1.121 424 F CA -0.302 57.653 58.000 -0.074 0.000 0.997 424 F CB 1.934 40.905 39.000 -0.047 0.000 1.130 424 F HN 0.299 nan 8.300 nan 0.000 0.454 425 S N 6.659 122.326 115.700 -0.054 0.000 2.461 425 S HA 0.451 4.924 4.470 0.005 0.000 0.322 425 S C -0.699 173.992 174.600 0.152 0.000 1.063 425 S CA -0.448 57.841 58.200 0.148 0.000 1.120 425 S CB -0.377 62.897 63.200 0.123 0.000 0.968 425 S HN 0.405 nan 8.310 nan 0.000 0.467 426 F N 3.818 124.060 119.950 0.486 0.000 2.504 426 F HA 0.371 4.901 4.527 0.005 0.000 0.369 426 F C 1.582 177.556 175.800 0.290 0.000 1.082 426 F CA 0.472 58.734 58.000 0.436 0.000 1.216 426 F CB 0.497 39.693 39.000 0.326 0.000 1.108 426 F HN 0.697 nan 8.300 nan 0.000 0.554 427 G N 1.832 110.844 108.800 0.352 0.000 2.481 427 G HA2 0.214 4.177 3.960 0.005 0.000 0.251 427 G HA3 0.214 4.177 3.960 0.005 0.000 0.251 427 G C 0.341 175.379 174.900 0.230 0.000 1.492 427 G CA -0.392 44.840 45.100 0.221 0.000 1.060 427 G HN 0.472 nan 8.290 nan 0.000 0.553 428 V N 0.130 120.133 119.914 0.148 0.000 3.380 428 V HA 0.199 4.322 4.120 0.005 0.000 0.307 428 V C 0.464 176.624 176.094 0.109 0.000 1.434 428 V CA 0.138 62.513 62.300 0.124 0.000 1.075 428 V CB -0.208 31.656 31.823 0.069 0.000 0.954 428 V HN 0.590 nan 8.190 nan 0.000 0.444 429 E N 0.531 120.802 120.200 0.119 0.000 2.410 429 E HA 0.104 4.457 4.350 0.005 0.000 0.255 429 E C -0.114 176.554 176.600 0.112 0.000 1.194 429 E CA -0.022 56.435 56.400 0.095 0.000 0.955 429 E CB 0.327 30.078 29.700 0.084 0.000 0.988 429 E HN 0.237 nan 8.360 nan 0.000 0.461 430 D N -0.112 120.342 120.400 0.089 0.000 2.455 430 D HA -0.035 4.608 4.640 0.005 0.000 0.241 430 D C 0.149 176.520 176.300 0.119 0.000 1.138 430 D CA 0.198 54.261 54.000 0.105 0.000 0.877 430 D CB 0.324 41.170 40.800 0.077 0.000 1.187 430 D HN 0.374 nan 8.370 nan 0.000 0.451 431 F N 2.630 122.599 119.950 0.031 0.000 2.126 431 F HA -0.224 4.306 4.527 0.005 0.000 0.299 431 F C 1.677 177.484 175.800 0.012 0.000 1.096 431 F CA 1.579 59.586 58.000 0.012 0.000 1.255 431 F CB 0.174 39.160 39.000 -0.023 0.000 0.997 431 F HN 0.377 nan 8.300 nan 0.000 0.479 432 D N 0.085 120.492 120.400 0.011 0.000 2.183 432 D HA -0.150 4.493 4.640 0.005 0.000 0.203 432 D C 1.811 178.040 176.300 -0.119 0.000 0.969 432 D CA 1.242 55.193 54.000 -0.082 0.000 0.842 432 D CB -0.408 40.432 40.800 0.067 0.000 0.957 432 D HN 0.376 nan 8.370 nan 0.000 0.484 433 D N 0.483 120.848 120.400 -0.058 0.000 2.117 433 D HA -0.057 4.586 4.640 0.005 0.000 0.198 433 D C 2.400 178.663 176.300 -0.061 0.000 0.982 433 D CA 0.324 54.301 54.000 -0.038 0.000 0.828 433 D CB -0.102 40.697 40.800 -0.001 0.000 0.967 433 D HN 0.223 nan 8.370 nan 0.000 0.464 434 L N 0.689 121.860 121.223 -0.087 0.000 2.027 434 L HA -0.151 4.192 4.340 0.005 0.000 0.206 434 L C 2.531 179.304 176.870 -0.162 0.000 1.074 434 L CA 1.117 55.924 54.840 -0.055 0.000 0.745 434 L CB -0.308 41.770 42.059 0.032 0.000 0.898 434 L HN 0.002 nan 8.230 nan 0.000 0.433 435 K N 0.545 120.698 120.400 -0.411 0.000 2.057 435 K HA -0.183 4.140 4.320 0.005 0.000 0.207 435 K C 2.117 178.605 176.600 -0.187 0.000 1.049 435 K CA 1.389 57.427 56.287 -0.416 0.000 0.931 435 K CB -0.145 31.922 32.500 -0.722 0.000 0.714 435 K HN 0.216 nan 8.250 nan 0.000 0.440 436 A N 1.451 124.185 122.820 -0.143 0.000 1.883 436 A HA -0.252 4.071 4.320 0.005 0.000 0.217 436 A C 1.936 179.504 177.584 -0.026 0.000 1.186 436 A CA 2.234 54.234 52.037 -0.061 0.000 0.624 436 A CB -1.005 17.969 19.000 -0.044 0.000 0.822 436 A HN 0.623 nan 8.150 nan 0.000 0.444 437 D N -0.210 120.177 120.400 -0.022 0.000 2.097 437 D HA -0.123 4.520 4.640 0.005 0.000 0.195 437 D C 1.768 178.101 176.300 0.055 0.000 0.989 437 D CA 1.458 55.466 54.000 0.014 0.000 0.827 437 D CB -0.242 40.568 40.800 0.018 0.000 0.966 437 D HN 0.478 nan 8.370 nan 0.000 0.456 438 I N 0.044 120.642 120.570 0.046 0.000 2.286 438 I HA -0.235 3.938 4.170 0.005 0.000 0.248 438 I C 2.306 178.474 176.117 0.086 0.000 1.115 438 I CA 0.609 61.976 61.300 0.112 0.000 1.392 438 I CB -0.219 37.778 38.000 -0.004 0.000 1.065 438 I HN 0.135 nan 8.210 nan 0.000 0.418 439 L N 0.180 121.411 121.223 0.013 0.000 2.005 439 L HA -0.211 4.132 4.340 0.005 0.000 0.207 439 L C 2.752 179.663 176.870 0.067 0.000 1.072 439 L CA 1.200 56.055 54.840 0.024 0.000 0.744 439 L CB -0.950 41.128 42.059 0.033 0.000 0.895 439 L HN 0.346 nan 8.230 nan 0.000 0.433 440 Q N 1.083 120.920 119.800 0.062 0.000 2.133 440 Q HA -0.281 4.062 4.340 0.005 0.000 0.208 440 Q C 2.065 178.125 176.000 0.101 0.000 0.991 440 Q CA 2.449 58.292 55.803 0.066 0.000 0.867 440 Q CB -0.113 28.652 28.738 0.044 0.000 0.911 440 Q HN 0.506 nan 8.270 nan 0.000 0.417 441 A N 0.916 123.829 122.820 0.155 0.000 1.897 441 A HA -0.047 4.276 4.320 0.005 0.000 0.215 441 A C 2.288 180.059 177.584 0.311 0.000 1.181 441 A CA 0.964 53.157 52.037 0.260 0.000 0.620 441 A CB -0.650 18.554 19.000 0.339 0.000 0.821 441 A HN 0.421 nan 8.150 nan 0.000 0.443 442 L N -0.333 120.994 121.223 0.174 0.000 2.353 442 L HA -0.177 4.166 4.340 0.005 0.000 0.220 442 L C 1.551 178.448 176.870 0.045 0.000 1.133 442 L CA 0.970 55.766 54.840 -0.074 0.000 0.798 442 L CB -0.377 41.428 42.059 -0.424 0.000 0.922 442 L HN 0.312 nan 8.230 nan 0.000 0.445 443 D N -0.983 119.474 120.400 0.095 0.000 2.194 443 D HA -0.103 4.540 4.640 0.005 0.000 0.204 443 D C 2.318 178.666 176.300 0.081 0.000 0.964 443 D CA 1.286 55.342 54.000 0.092 0.000 0.846 443 D CB 0.049 40.896 40.800 0.079 0.000 0.962 443 D HN 0.245 nan 8.370 nan 0.000 0.490 444 S N 0.196 115.953 115.700 0.095 0.000 2.447 444 S HA -0.033 4.440 4.470 0.005 0.000 0.233 444 S C 1.378 176.030 174.600 0.087 0.000 1.006 444 S CA 0.187 58.439 58.200 0.087 0.000 0.957 444 S CB 0.032 63.291 63.200 0.097 0.000 0.773 444 S HN 0.194 nan 8.310 nan 0.000 0.507 445 I N 0.000 120.627 120.570 0.094 0.000 2.984 445 I HA 0.000 4.173 4.170 0.005 0.000 0.288 445 I CA 0.000 61.347 61.300 0.078 0.000 1.566 445 I CB 0.000 38.028 38.000 0.047 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494