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_C 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 0.000 176.301 176.300 0.002 0.000 1.140 48 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 48 M CB 0.000 nan 32.600 nan 0.000 1.302 49 K N -0.003 120.388 120.400 -0.015 0.000 2.118 49 K HA 0.706 5.027 4.320 0.003 0.000 0.267 49 K C 0.252 176.840 176.600 -0.019 0.000 0.991 49 K CA 0.014 56.294 56.287 -0.012 0.000 0.916 49 K CB 0.443 32.920 32.500 -0.039 0.000 1.041 49 K HN 1.931 nan 8.250 nan 0.000 0.455 50 Y N 1.698 121.939 120.300 -0.099 0.000 2.006 50 Y HA 0.048 4.600 4.550 0.003 0.000 0.266 50 Y C 1.019 176.812 175.900 -0.178 0.000 1.133 50 Y CA 2.490 60.523 58.100 -0.111 0.000 1.098 50 Y CB -0.090 38.305 38.460 -0.109 0.000 0.969 50 Y HN 0.775 nan 8.280 nan 0.000 0.482 51 A N -0.983 121.651 122.820 -0.309 0.000 2.355 51 A HA 0.481 4.802 4.320 0.003 0.000 0.324 51 A C 0.970 178.272 177.584 -0.470 0.000 1.117 51 A CA -0.012 51.643 52.037 -0.637 0.000 0.785 51 A CB 0.828 19.037 19.000 -1.318 0.000 1.254 51 A HN 0.478 nan 8.150 nan 0.000 0.453 52 S N 0.430 115.923 115.700 -0.346 0.000 2.461 52 S HA -0.071 4.401 4.470 0.003 0.000 0.228 52 S C 0.992 175.544 174.600 -0.079 0.000 1.005 52 S CA 1.365 59.482 58.200 -0.138 0.000 0.942 52 S CB -0.643 62.541 63.200 -0.026 0.000 0.776 52 S HN 1.185 nan 8.310 nan 0.000 0.514 53 F N 0.696 120.634 119.950 -0.019 0.000 2.732 53 F HA 0.579 5.107 4.527 0.003 0.000 0.303 53 F C 0.043 175.838 175.800 -0.010 0.000 1.110 53 F CA -1.006 56.983 58.000 -0.018 0.000 1.355 53 F CB -0.287 38.694 39.000 -0.031 0.000 1.081 53 F HN 0.003 nan 8.300 nan 0.000 0.565 54 L N 2.280 123.344 121.223 -0.266 0.000 2.353 54 L HA 0.404 4.745 4.340 0.003 0.000 0.270 54 L C 0.055 176.878 176.870 -0.078 0.000 1.003 54 L CA -0.279 54.481 54.840 -0.133 0.000 0.862 54 L CB 1.049 42.980 42.059 -0.214 0.000 1.221 54 L HN 0.115 nan 8.230 nan 0.000 0.430 55 N N 0.526 119.214 118.700 -0.021 0.000 2.205 55 N HA 0.027 4.768 4.740 0.003 0.000 0.201 55 N C 0.273 175.777 175.510 -0.010 0.000 1.128 55 N CA 0.062 53.103 53.050 -0.016 0.000 0.867 55 N CB 1.396 39.883 38.487 -0.001 0.000 0.996 55 N HN 0.447 nan 8.380 nan 0.000 0.503 56 S N 0.176 115.871 115.700 -0.008 0.000 2.503 56 S HA 0.250 4.722 4.470 0.003 0.000 0.301 56 S C 0.417 174.996 174.600 -0.034 0.000 1.087 56 S CA -0.531 57.663 58.200 -0.009 0.000 1.042 56 S CB 1.728 64.933 63.200 0.010 0.000 1.043 56 S HN -0.149 nan 8.310 nan 0.000 0.489 57 D N 3.765 124.143 120.400 -0.037 0.000 2.228 57 D HA -0.043 4.598 4.640 0.003 0.000 0.203 57 D C 1.890 178.114 176.300 -0.128 0.000 0.988 57 D CA 1.772 55.736 54.000 -0.061 0.000 0.864 57 D CB -0.506 40.270 40.800 -0.040 0.000 0.928 57 D HN 0.762 nan 8.370 nan 0.000 0.469 58 G N -0.184 108.521 108.800 -0.158 0.000 2.404 58 G HA2 -0.202 3.759 3.960 0.003 0.000 0.215 58 G HA3 -0.202 3.759 3.960 0.003 0.000 0.215 58 G C 1.820 176.460 174.900 -0.433 0.000 1.174 58 G CA 0.821 45.613 45.100 -0.512 0.000 0.780 58 G HN 0.240 nan 8.290 nan 0.000 0.537 59 S N -0.126 115.482 115.700 -0.153 0.000 2.423 59 S HA -0.043 4.429 4.470 0.003 0.000 0.231 59 S C 2.379 176.984 174.600 0.009 0.000 1.014 59 S CA 0.838 59.032 58.200 -0.010 0.000 0.965 59 S CB 0.022 63.251 63.200 0.049 0.000 0.785 59 S HN 0.173 nan 8.310 nan 0.000 0.495 60 V N 1.634 121.507 119.914 -0.069 0.000 2.346 60 V HA -0.047 4.075 4.120 0.003 0.000 0.244 60 V C 2.613 178.624 176.094 -0.138 0.000 1.037 60 V CA 1.425 63.676 62.300 -0.082 0.000 1.029 60 V CB -1.073 30.705 31.823 -0.076 0.000 0.663 60 V HN 0.504 nan 8.190 nan 0.000 0.454 61 A N -0.217 122.505 122.820 -0.163 0.000 2.032 61 A HA -0.201 4.121 4.320 0.003 0.000 0.221 61 A C 2.140 179.616 177.584 -0.179 0.000 1.165 61 A CA 1.974 53.911 52.037 -0.167 0.000 0.645 61 A CB -0.493 18.406 19.000 -0.169 0.000 0.807 61 A HN 0.538 nan 8.150 nan 0.000 0.453 62 I N -2.235 118.220 120.570 -0.192 0.000 2.270 62 I HA -0.124 4.048 4.170 0.003 0.000 0.239 62 I C 2.175 178.100 176.117 -0.320 0.000 1.080 62 I CA 1.317 62.471 61.300 -0.242 0.000 1.383 62 I CB -0.373 37.482 38.000 -0.242 0.000 1.097 62 I HN 0.365 nan 8.210 nan 0.000 0.420 63 H N 0.527 119.531 119.070 -0.109 0.000 2.562 63 H HA 0.327 4.885 4.556 0.003 0.000 0.267 63 H C 0.923 176.046 175.328 -0.342 0.000 0.959 63 H CA 0.189 56.175 56.048 -0.103 0.000 1.204 63 H CB 0.002 29.793 29.762 0.048 0.000 1.430 63 H HN 0.227 nan 8.280 nan 0.000 0.545 64 A N 0.832 123.403 122.820 -0.416 0.000 2.548 64 A HA 0.367 4.689 4.320 0.003 0.000 0.247 64 A C 1.627 178.790 177.584 -0.702 0.000 1.067 64 A CA 0.817 52.285 52.037 -0.949 0.000 0.757 64 A CB -0.753 17.933 19.000 -0.524 0.000 0.996 64 A HN 0.696 nan 8.150 nan 0.000 0.504 65 G N 1.808 110.077 108.800 -0.885 0.000 2.179 65 G HA2 -0.246 3.716 3.960 0.003 0.000 0.260 65 G HA3 -0.246 3.716 3.960 0.003 0.000 0.260 65 G C 0.334 175.202 174.900 -0.054 0.000 0.977 65 G CA 0.947 45.910 45.100 -0.228 0.000 0.641 65 G HN 0.821 nan 8.290 nan 0.000 0.533 66 E N -1.789 118.386 120.200 -0.041 0.000 3.454 66 E HA 0.180 4.532 4.350 0.003 0.000 0.208 66 E C 2.017 178.735 176.600 0.197 0.000 1.153 66 E CA -0.106 56.340 56.400 0.077 0.000 1.553 66 E CB -0.081 29.629 29.700 0.018 0.000 1.423 66 E HN 0.081 nan 8.360 nan 0.000 0.662 67 R N 1.732 122.401 120.500 0.282 0.000 2.140 67 R HA -0.092 4.249 4.340 0.003 0.000 0.250 67 R C 1.804 178.301 176.300 0.327 0.000 1.150 67 R CA 1.573 57.898 56.100 0.376 0.000 0.966 67 R CB -0.504 30.093 30.300 0.495 0.000 0.869 67 R HN 0.186 nan 8.270 nan 0.000 0.445 68 L N -1.355 120.107 121.223 0.398 0.000 2.592 68 L HA 0.315 4.657 4.340 0.003 0.000 0.227 68 L C 0.606 177.571 176.870 0.158 0.000 1.127 68 L CA 0.174 55.146 54.840 0.221 0.000 0.884 68 L CB 0.147 42.230 42.059 0.040 0.000 1.065 68 L HN 0.420 nan 8.230 nan 0.000 0.457 69 G N -0.411 108.499 108.800 0.184 0.000 2.337 69 G HA2 0.050 4.012 3.960 0.003 0.000 0.310 69 G HA3 0.050 4.012 3.960 0.003 0.000 0.310 69 G C -0.457 174.519 174.900 0.126 0.000 1.534 69 G CA -0.713 44.461 45.100 0.122 0.000 0.982 69 G HN -0.075 nan 8.290 nan 0.000 0.672 70 R N -0.524 120.030 120.500 0.090 0.000 2.412 70 R HA 0.435 4.777 4.340 0.003 0.000 0.212 70 R C 1.913 178.254 176.300 0.069 0.000 0.878 70 R CA 1.453 57.602 56.100 0.083 0.000 1.022 70 R CB 0.536 30.880 30.300 0.074 0.000 1.265 70 R HN 1.980 nan 8.270 nan 0.000 0.620 71 G N 0.802 109.631 108.800 0.048 0.000 2.399 71 G HA2 -0.241 3.721 3.960 0.003 0.000 0.216 71 G HA3 -0.241 3.721 3.960 0.003 0.000 0.216 71 G C -0.099 174.811 174.900 0.017 0.000 1.096 71 G CA -0.041 45.074 45.100 0.024 0.000 0.650 71 G HN 0.204 nan 8.290 nan 0.000 0.512 72 I N 3.594 124.188 120.570 0.041 0.000 2.313 72 I HA 0.477 4.648 4.170 0.003 0.000 0.286 72 I C 0.900 177.038 176.117 0.034 0.000 1.091 72 I CA -0.495 60.828 61.300 0.038 0.000 1.216 72 I CB 0.304 38.339 38.000 0.060 0.000 1.434 72 I HN 0.075 nan 8.210 nan 0.000 0.487 73 V N 7.743 127.671 119.914 0.023 0.000 2.584 73 V HA 0.133 4.255 4.120 0.003 0.000 0.303 73 V C 0.631 176.741 176.094 0.026 0.000 1.035 73 V CA 0.474 62.788 62.300 0.025 0.000 1.172 73 V CB -0.063 31.770 31.823 0.016 0.000 0.896 73 V HN 0.874 nan 8.190 nan 0.000 0.486 74 T N 0.985 115.557 114.554 0.031 0.000 2.802 74 T HA 0.393 4.744 4.350 0.003 0.000 0.311 74 T C -0.327 174.391 174.700 0.031 0.000 1.405 74 T CA -0.413 61.704 62.100 0.028 0.000 1.016 74 T CB 1.903 70.788 68.868 0.029 0.000 1.352 74 T HN 0.675 nan 8.240 nan 0.000 0.498 75 D N -0.626 119.790 120.400 0.027 0.000 2.462 75 D HA 0.406 5.047 4.640 0.003 0.000 0.221 75 D C 0.618 176.935 176.300 0.029 0.000 1.173 75 D CA -0.423 53.594 54.000 0.027 0.000 0.831 75 D CB -0.087 40.726 40.800 0.021 0.000 1.001 75 D HN 0.789 nan 8.370 nan 0.000 0.499 76 A N 0.274 123.112 122.820 0.031 0.000 2.286 76 A HA 0.514 4.835 4.320 0.003 0.000 0.286 76 A C 1.188 178.798 177.584 0.043 0.000 1.097 76 A CA -0.616 51.440 52.037 0.032 0.000 0.821 76 A CB 0.546 19.562 19.000 0.026 0.000 1.076 76 A HN 0.120 nan 8.150 nan 0.000 0.490 77 I N 0.077 120.674 120.570 0.045 0.000 2.406 77 I HA -0.053 4.118 4.170 0.003 0.000 0.249 77 I C 1.566 177.717 176.117 0.056 0.000 1.122 77 I CA 1.467 62.799 61.300 0.053 0.000 1.431 77 I CB -0.089 37.940 38.000 0.048 0.000 1.087 77 I HN 0.828 nan 8.210 nan 0.000 0.424 78 T N -2.376 112.217 114.554 0.064 0.000 2.936 78 T HA 0.282 4.634 4.350 0.003 0.000 0.282 78 T C 0.180 174.943 174.700 0.105 0.000 1.003 78 T CA -0.593 61.565 62.100 0.097 0.000 1.005 78 T CB 1.416 70.379 68.868 0.158 0.000 1.097 78 T HN -0.147 nan 8.240 nan 0.000 0.532 79 T N 3.774 118.424 114.554 0.159 0.000 2.832 79 T HA 0.445 4.797 4.350 0.003 0.000 0.296 79 T C -2.319 172.441 174.700 0.101 0.000 0.968 79 T CA -0.606 61.575 62.100 0.136 0.000 1.107 79 T CB 0.529 69.487 68.868 0.150 0.000 0.916 79 T HN 0.537 nan 8.240 nan 0.000 0.517 80 P HA 0.276 nan 4.420 nan 0.000 0.279 80 P C -0.871 176.396 177.300 -0.055 0.000 1.239 80 P CA -0.547 62.528 63.100 -0.040 0.000 0.789 80 P CB 0.477 32.168 31.700 -0.016 0.000 0.933 81 V N 3.753 123.580 119.914 -0.145 0.000 2.408 81 V HA 0.096 4.218 4.120 0.003 0.000 0.267 81 V C 0.418 176.471 176.094 -0.068 0.000 1.047 81 V CA -0.359 61.870 62.300 -0.118 0.000 0.937 81 V CB 1.071 32.773 31.823 -0.201 0.000 0.999 81 V HN 0.249 nan 8.190 nan 0.000 0.472 82 V N 5.740 125.636 119.914 -0.029 0.000 2.288 82 V HA 0.263 4.385 4.120 0.003 0.000 0.266 82 V C 0.520 176.589 176.094 -0.042 0.000 1.048 82 V CA -0.518 61.774 62.300 -0.013 0.000 0.842 82 V CB 0.682 32.533 31.823 0.047 0.000 1.064 82 V HN 0.815 nan 8.190 nan 0.000 0.472 83 N N 3.532 122.195 118.700 -0.062 0.000 2.807 83 N HA 0.192 4.934 4.740 0.003 0.000 0.259 83 N C -0.074 175.370 175.510 -0.110 0.000 1.149 83 N CA 0.162 53.162 53.050 -0.082 0.000 1.042 83 N CB 1.249 39.692 38.487 -0.074 0.000 1.367 83 N HN 0.636 nan 8.380 nan 0.000 0.516 84 T N -1.170 113.286 114.554 -0.162 0.000 2.903 84 T HA 0.283 4.634 4.350 0.003 0.000 0.299 84 T C 0.909 175.415 174.700 -0.322 0.000 1.093 84 T CA -0.566 61.386 62.100 -0.247 0.000 1.002 84 T CB 1.028 69.683 68.868 -0.355 0.000 1.127 84 T HN 0.258 nan 8.240 nan 0.000 0.488 85 S N 1.617 117.138 115.700 -0.299 0.000 2.511 85 S HA 0.664 5.136 4.470 0.003 0.000 0.214 85 S C 0.537 174.928 174.600 -0.349 0.000 0.997 85 S CA 0.143 58.151 58.200 -0.321 0.000 0.908 85 S CB 0.260 63.359 63.200 -0.169 0.000 0.803 85 S HN 1.109 nan 8.310 nan 0.000 0.504 86 A N 0.263 122.868 122.820 -0.358 0.000 2.606 86 A HA 0.742 5.064 4.320 0.003 0.000 0.293 86 A C -2.021 175.281 177.584 -0.470 0.000 1.082 86 A CA -0.842 51.077 52.037 -0.197 0.000 0.685 86 A CB 0.807 19.872 19.000 0.108 0.000 1.284 86 A HN 0.308 nan 8.150 nan 0.000 0.408 87 Y N 0.169 120.510 120.300 0.068 0.000 2.393 87 Y HA 0.602 5.154 4.550 0.003 0.000 0.341 87 Y C 0.015 175.844 175.900 -0.117 0.000 0.988 87 Y CA -0.676 57.370 58.100 -0.089 0.000 1.078 87 Y CB 1.566 39.891 38.460 -0.225 0.000 1.203 87 Y HN 0.737 nan 8.280 nan 0.000 0.453 88 F N 0.199 120.091 119.950 -0.096 0.000 2.411 88 F HA 0.879 5.408 4.527 0.003 0.000 0.324 88 F C -1.515 174.080 175.800 -0.342 0.000 1.086 88 F CA -1.748 56.210 58.000 -0.069 0.000 1.028 88 F CB 0.782 39.788 39.000 0.010 0.000 1.284 88 F HN 0.157 nan 8.300 nan 0.000 0.501 89 F N 0.763 120.874 119.950 0.268 0.000 2.546 89 F HA 0.415 4.944 4.527 0.003 0.000 0.320 89 F C 1.077 177.044 175.800 0.277 0.000 1.076 89 F CA -0.966 57.115 58.000 0.135 0.000 0.928 89 F CB 1.509 40.559 39.000 0.082 0.000 1.189 89 F HN 0.482 nan 8.300 nan 0.000 0.465 90 N N 1.461 120.365 118.700 0.339 0.000 2.188 90 N HA -0.080 4.661 4.740 0.003 0.000 0.184 90 N C -0.380 175.252 175.510 0.204 0.000 1.018 90 N CA 1.058 54.272 53.050 0.272 0.000 0.858 90 N CB 0.093 38.691 38.487 0.185 0.000 0.989 90 N HN 0.613 nan 8.380 nan 0.000 0.426 91 K N -2.093 118.427 120.400 0.200 0.000 2.568 91 K HA 0.348 4.670 4.320 0.003 0.000 0.273 91 K C 0.088 176.761 176.600 0.120 0.000 0.951 91 K CA -0.593 55.775 56.287 0.136 0.000 0.854 91 K CB 0.831 33.389 32.500 0.097 0.000 1.424 91 K HN -0.366 nan 8.250 nan 0.000 0.427 92 T N 0.157 114.755 114.554 0.073 0.000 2.721 92 T HA -0.295 4.056 4.350 0.003 0.000 0.268 92 T C 1.896 176.613 174.700 0.029 0.000 1.038 92 T CA 2.381 64.498 62.100 0.029 0.000 1.145 92 T CB -0.345 68.532 68.868 0.015 0.000 0.858 92 T HN 0.756 nan 8.240 nan 0.000 0.459 93 S N 1.759 117.488 115.700 0.049 0.000 2.359 93 S HA -0.247 4.225 4.470 0.003 0.000 0.223 93 S C 1.941 176.583 174.600 0.071 0.000 1.039 93 S CA 1.771 60.000 58.200 0.048 0.000 1.042 93 S CB -0.452 62.779 63.200 0.050 0.000 0.915 93 S HN 0.668 nan 8.310 nan 0.000 0.439 94 E N 0.520 120.788 120.200 0.113 0.000 2.204 94 E HA -0.076 4.276 4.350 0.003 0.000 0.194 94 E C 2.058 178.795 176.600 0.230 0.000 0.989 94 E CA 1.040 57.545 56.400 0.174 0.000 0.824 94 E CB -0.313 29.512 29.700 0.208 0.000 0.756 94 E HN 0.527 nan 8.360 nan 0.000 0.477 95 L N 0.925 122.206 121.223 0.097 0.000 2.093 95 L HA -0.114 4.227 4.340 0.003 0.000 0.208 95 L C 1.934 178.792 176.870 -0.020 0.000 1.085 95 L CA 1.473 56.195 54.840 -0.196 0.000 0.755 95 L CB -0.137 41.647 42.059 -0.458 0.000 0.904 95 L HN 0.064 nan 8.230 nan 0.000 0.435 96 I N -0.487 120.080 120.570 -0.004 0.000 2.202 96 I HA -0.242 3.929 4.170 0.003 0.000 0.242 96 I C 2.116 178.241 176.117 0.013 0.000 1.091 96 I CA 1.147 62.439 61.300 -0.013 0.000 1.368 96 I CB -0.548 37.445 38.000 -0.012 0.000 1.058 96 I HN 0.249 nan 8.210 nan 0.000 0.410 97 D N 0.952 121.390 120.400 0.063 0.000 2.137 97 D HA -0.281 4.361 4.640 0.003 0.000 0.189 97 D C 1.929 178.283 176.300 0.091 0.000 0.998 97 D CA 1.658 55.702 54.000 0.074 0.000 0.839 97 D CB -0.588 40.276 40.800 0.107 0.000 0.962 97 D HN 0.302 nan 8.370 nan 0.000 0.446 98 F N 1.799 121.778 119.950 0.050 0.000 2.120 98 F HA -0.221 4.308 4.527 0.003 0.000 0.300 98 F C 1.865 177.681 175.800 0.027 0.000 1.095 98 F CA 1.440 59.483 58.000 0.072 0.000 1.249 98 F CB -0.067 39.064 39.000 0.217 0.000 0.995 98 F HN -0.203 nan 8.300 nan 0.000 0.480 99 K N 0.744 120.909 120.400 -0.392 0.000 2.211 99 K HA -0.100 4.222 4.320 0.003 0.000 0.203 99 K C 1.213 177.625 176.600 -0.313 0.000 1.050 99 K CA 1.298 57.289 56.287 -0.493 0.000 0.945 99 K CB -0.431 31.929 32.500 -0.233 0.000 0.732 99 K HN 0.556 nan 8.250 nan 0.000 0.451 100 E N 0.718 120.807 120.200 -0.186 0.000 2.437 100 E HA 0.045 4.397 4.350 0.003 0.000 0.195 100 E C -0.508 176.032 176.600 -0.100 0.000 1.029 100 E CA -0.226 56.103 56.400 -0.118 0.000 0.948 100 E CB 0.297 29.958 29.700 -0.065 0.000 1.082 100 E HN -0.064 nan 8.360 nan 0.000 0.456 101 K N 0.335 120.648 120.400 -0.146 0.000 3.069 101 K HA -0.225 4.097 4.320 0.003 0.000 0.267 101 K C 0.678 177.266 176.600 -0.021 0.000 1.082 101 K CA 0.474 56.709 56.287 -0.086 0.000 0.782 101 K CB -1.364 31.092 32.500 -0.074 0.000 1.230 101 K HN 0.140 nan 8.250 nan 0.000 0.488 102 R N -0.440 120.062 120.500 0.003 0.000 2.362 102 R HA 0.180 4.522 4.340 0.003 0.000 0.227 102 R C 0.607 176.942 176.300 0.059 0.000 0.905 102 R CA 0.055 56.170 56.100 0.025 0.000 1.067 102 R CB 0.493 30.806 30.300 0.022 0.000 1.078 102 R HN 0.222 nan 8.270 nan 0.000 0.516 103 R N -0.380 120.186 120.500 0.110 0.000 2.764 103 R HA 0.559 4.900 4.340 0.003 0.000 0.270 103 R C -1.969 174.463 176.300 0.220 0.000 1.014 103 R CA -0.547 55.640 56.100 0.146 0.000 0.904 103 R CB 1.883 32.300 30.300 0.195 0.000 1.236 103 R HN 0.010 nan 8.270 nan 0.000 0.466 104 A N 1.112 123.993 122.820 0.102 0.000 2.337 104 A HA 0.727 5.049 4.320 0.003 0.000 0.329 104 A C -1.033 176.438 177.584 -0.189 0.000 1.146 104 A CA -0.368 51.691 52.037 0.037 0.000 0.800 104 A CB 1.691 20.639 19.000 -0.087 0.000 1.220 104 A HN 0.672 nan 8.150 nan 0.000 0.472 105 S N 0.455 115.960 115.700 -0.323 0.000 2.586 105 S HA 0.519 4.990 4.470 0.003 0.000 0.277 105 S C -0.757 173.495 174.600 -0.580 0.000 1.131 105 S CA -0.458 57.312 58.200 -0.717 0.000 0.848 105 S CB 0.206 62.774 63.200 -1.054 0.000 1.091 105 S HN 0.552 nan 8.310 nan 0.000 0.453 106 F N 2.017 121.664 119.950 -0.505 0.000 2.569 106 F HA 0.355 4.883 4.527 0.003 0.000 0.295 106 F C 2.045 177.835 175.800 -0.016 0.000 1.115 106 F CA 1.028 58.834 58.000 -0.323 0.000 1.450 106 F CB -0.296 38.266 39.000 -0.730 0.000 1.107 106 F HN 0.955 nan 8.300 nan 0.000 0.563 107 E N -0.955 119.288 120.200 0.072 0.000 4.153 107 E HA -0.395 3.956 4.350 0.003 0.000 0.193 107 E C -0.286 176.690 176.600 0.626 0.000 1.249 107 E CA 1.917 58.537 56.400 0.366 0.000 2.292 107 E CB -1.246 28.759 29.700 0.509 0.000 1.844 107 E HN 0.296 nan 8.360 nan 0.000 0.356 108 Y N -0.141 120.404 120.300 0.408 0.000 2.509 108 Y HA 0.538 5.090 4.550 0.003 0.000 0.341 108 Y C 1.000 176.934 175.900 0.056 0.000 1.038 108 Y CA 0.105 58.277 58.100 0.121 0.000 1.089 108 Y CB 1.806 40.139 38.460 -0.211 0.000 1.241 108 Y HN 0.169 nan 8.280 nan 0.000 0.468 109 G N 2.829 111.205 108.800 -0.705 0.000 2.448 109 G HA2 -0.190 3.772 3.960 0.003 0.000 0.219 109 G HA3 -0.190 3.772 3.960 0.003 0.000 0.219 109 G C 1.433 176.021 174.900 -0.520 0.000 1.127 109 G CA 0.417 45.211 45.100 -0.511 0.000 0.766 109 G HN 0.646 nan 8.290 nan 0.000 0.552 110 R N -0.888 119.128 120.500 -0.807 0.000 2.316 110 R HA 0.003 4.345 4.340 0.003 0.000 0.202 110 R C 0.907 177.033 176.300 -0.290 0.000 1.029 110 R CA 0.545 56.347 56.100 -0.497 0.000 1.018 110 R CB -0.023 30.017 30.300 -0.435 0.000 0.888 110 R HN 0.511 nan 8.270 nan 0.000 0.471 111 Y N -1.678 118.538 120.300 -0.139 0.000 2.467 111 Y HA 0.425 4.977 4.550 0.003 0.000 0.250 111 Y C 0.910 176.793 175.900 -0.028 0.000 1.155 111 Y CA -0.158 57.782 58.100 -0.265 0.000 1.249 111 Y CB 1.030 39.350 38.460 -0.234 0.000 1.146 111 Y HN 0.032 nan 8.280 nan 0.000 0.524 112 G N 0.248 109.019 108.800 -0.050 0.000 2.339 112 G HA2 0.272 4.234 3.960 0.003 0.000 0.302 112 G HA3 0.272 4.234 3.960 0.003 0.000 0.302 112 G C -2.104 172.153 174.900 -1.073 0.000 1.425 112 G CA -0.960 43.836 45.100 -0.507 0.000 0.899 112 G HN 0.072 nan 8.290 nan 0.000 0.619 113 N N 0.240 117.985 118.700 -1.591 0.000 2.710 113 N HA 0.403 5.145 4.740 0.003 0.000 0.257 113 N C -2.222 172.910 175.510 -0.629 0.000 1.140 113 N CA -1.081 51.410 53.050 -0.931 0.000 0.953 113 N CB 2.911 41.215 38.487 -0.304 0.000 1.664 113 N HN 0.188 nan 8.380 nan 0.000 0.497 114 P HA -0.127 nan 4.420 nan 0.000 0.215 114 P C 1.202 178.540 177.300 0.063 0.000 1.157 114 P CA 1.844 65.037 63.100 0.156 0.000 0.868 114 P CB -0.054 31.768 31.700 0.203 0.000 0.788 115 T N -2.133 112.439 114.554 0.029 0.000 3.113 115 T HA -0.013 4.339 4.350 0.003 0.000 0.263 115 T C 1.490 176.199 174.700 0.016 0.000 1.143 115 T CA 1.516 63.639 62.100 0.038 0.000 1.090 115 T CB -0.817 68.076 68.868 0.042 0.000 0.922 115 T HN 0.050 nan 8.240 nan 0.000 0.521 116 T N 0.562 115.094 114.554 -0.036 0.000 3.034 116 T HA 0.087 4.439 4.350 0.003 0.000 0.248 116 T C 2.005 176.691 174.700 -0.022 0.000 1.040 116 T CA 0.937 63.010 62.100 -0.044 0.000 1.107 116 T CB 0.057 68.872 68.868 -0.088 0.000 0.932 116 T HN 0.396 nan 8.240 nan 0.000 0.474 117 V N 0.716 120.629 119.914 -0.002 0.000 2.407 117 V HA -0.117 4.004 4.120 0.003 0.000 0.248 117 V C 2.452 178.574 176.094 0.047 0.000 1.055 117 V CA 1.166 63.503 62.300 0.062 0.000 1.049 117 V CB -1.611 30.316 31.823 0.174 0.000 0.662 117 V HN 0.252 nan 8.190 nan 0.000 0.455 118 V N 0.492 120.431 119.914 0.041 0.000 2.252 118 V HA -0.285 3.836 4.120 0.003 0.000 0.249 118 V C 2.569 178.653 176.094 -0.018 0.000 1.056 118 V CA 2.631 64.942 62.300 0.018 0.000 1.022 118 V CB -0.759 31.077 31.823 0.021 0.000 0.641 118 V HN 0.593 nan 8.190 nan 0.000 0.445 119 L N -0.119 121.090 121.223 -0.022 0.000 2.191 119 L HA -0.157 4.185 4.340 0.003 0.000 0.212 119 L C 2.252 179.099 176.870 -0.037 0.000 1.103 119 L CA 1.882 56.695 54.840 -0.044 0.000 0.769 119 L CB -0.726 41.306 42.059 -0.044 0.000 0.908 119 L HN 0.390 nan 8.230 nan 0.000 0.438 120 E N -0.547 119.644 120.200 -0.014 0.000 2.072 120 E HA -0.190 4.161 4.350 0.003 0.000 0.190 120 E C 1.955 178.554 176.600 -0.001 0.000 0.982 120 E CA 1.368 57.766 56.400 -0.003 0.000 0.803 120 E CB -0.007 29.706 29.700 0.021 0.000 0.755 120 E HN 0.651 nan 8.360 nan 0.000 0.453 121 E N 0.590 120.793 120.200 0.004 0.000 2.208 121 E HA -0.147 4.205 4.350 0.003 0.000 0.193 121 E C 1.966 178.539 176.600 -0.045 0.000 0.988 121 E CA 0.516 56.921 56.400 0.008 0.000 0.828 121 E CB 0.048 29.770 29.700 0.038 0.000 0.763 121 E HN 0.073 nan 8.360 nan 0.000 0.478 122 K N 1.269 121.619 120.400 -0.083 0.000 2.025 122 K HA -0.109 4.213 4.320 0.003 0.000 0.207 122 K C 2.032 178.572 176.600 -0.101 0.000 1.049 122 K CA 0.910 57.116 56.287 -0.135 0.000 0.933 122 K CB 0.020 32.438 32.500 -0.138 0.000 0.714 122 K HN 0.013 nan 8.250 nan 0.000 0.438 123 I N 0.735 121.262 120.570 -0.071 0.000 2.353 123 I HA -0.206 3.966 4.170 0.003 0.000 0.248 123 I C 2.161 178.257 176.117 -0.034 0.000 1.119 123 I CA 0.788 62.051 61.300 -0.062 0.000 1.417 123 I CB -0.026 37.942 38.000 -0.053 0.000 1.078 123 I HN 0.124 nan 8.210 nan 0.000 0.421 124 S N 0.526 116.216 115.700 -0.017 0.000 2.400 124 S HA -0.191 4.280 4.470 0.003 0.000 0.232 124 S C 2.211 176.814 174.600 0.006 0.000 1.025 124 S CA 1.352 59.555 58.200 0.006 0.000 0.993 124 S CB -0.291 62.920 63.200 0.020 0.000 0.808 124 S HN 0.551 nan 8.310 nan 0.000 0.478 125 A N 1.384 124.199 122.820 -0.010 0.000 1.855 125 A HA 0.031 4.353 4.320 0.003 0.000 0.215 125 A C 2.097 179.671 177.584 -0.017 0.000 1.191 125 A CA 1.038 53.073 52.037 -0.003 0.000 0.613 125 A CB -0.757 18.222 19.000 -0.035 0.000 0.829 125 A HN 0.441 nan 8.150 nan 0.000 0.442 126 L N -0.360 120.839 121.223 -0.041 0.000 2.012 126 L HA -0.194 4.148 4.340 0.003 0.000 0.210 126 L C 2.322 179.181 176.870 -0.018 0.000 1.073 126 L CA 1.498 56.313 54.840 -0.042 0.000 0.748 126 L CB -0.495 41.524 42.059 -0.066 0.000 0.891 126 L HN 0.419 nan 8.230 nan 0.000 0.431 127 E N -0.193 120.005 120.200 -0.003 0.000 2.481 127 E HA 0.004 4.356 4.350 0.003 0.000 0.195 127 E C 1.374 177.988 176.600 0.023 0.000 1.047 127 E CA 0.754 57.167 56.400 0.023 0.000 0.867 127 E CB 0.155 29.884 29.700 0.048 0.000 0.858 127 E HN 0.533 nan 8.360 nan 0.000 0.513 128 G N 1.784 110.593 108.800 0.016 0.000 2.225 128 G HA2 -0.305 3.657 3.960 0.003 0.000 0.267 128 G HA3 -0.305 3.657 3.960 0.003 0.000 0.267 128 G C 0.436 175.351 174.900 0.025 0.000 1.024 128 G CA 0.435 45.547 45.100 0.019 0.000 0.784 128 G HN 0.493 nan 8.290 nan 0.000 0.507 129 A N -0.906 121.931 122.820 0.028 0.000 2.287 129 A HA 0.763 5.084 4.320 0.003 0.000 0.273 129 A C 1.113 178.715 177.584 0.029 0.000 1.091 129 A CA 0.781 52.837 52.037 0.031 0.000 0.817 129 A CB 0.616 19.636 19.000 0.034 0.000 1.069 129 A HN 0.522 nan 8.150 nan 0.000 0.492 130 E N -0.497 119.720 120.200 0.029 0.000 2.230 130 E HA 0.088 4.440 4.350 0.003 0.000 0.192 130 E C 0.291 176.909 176.600 0.030 0.000 0.987 130 E CA 0.947 57.363 56.400 0.027 0.000 0.841 130 E CB 0.143 29.857 29.700 0.024 0.000 0.783 130 E HN 0.638 nan 8.360 nan 0.000 0.481 131 S N -1.260 114.457 115.700 0.029 0.000 2.558 131 S HA 0.345 4.816 4.470 0.003 0.000 0.277 131 S C -1.253 173.361 174.600 0.024 0.000 1.143 131 S CA -0.806 57.412 58.200 0.030 0.000 0.865 131 S CB 1.858 65.076 63.200 0.031 0.000 1.102 131 S HN -0.012 nan 8.310 nan 0.000 0.454 132 T N 2.981 117.549 114.554 0.022 0.000 2.900 132 T HA 0.692 5.044 4.350 0.003 0.000 0.295 132 T C -1.509 173.190 174.700 -0.001 0.000 1.044 132 T CA -0.458 61.649 62.100 0.011 0.000 0.995 132 T CB 1.423 70.296 68.868 0.009 0.000 1.072 132 T HN 0.669 nan 8.240 nan 0.000 0.473 133 L N 3.092 124.299 121.223 -0.028 0.000 2.356 133 L HA 0.711 5.053 4.340 0.003 0.000 0.277 133 L C -1.644 175.167 176.870 -0.098 0.000 0.996 133 L CA -0.587 54.212 54.840 -0.068 0.000 0.822 133 L CB 1.144 43.134 42.059 -0.115 0.000 1.256 133 L HN 0.579 nan 8.230 nan 0.000 0.413 134 L N 5.446 126.612 121.223 -0.094 0.000 2.309 134 L HA 0.619 4.961 4.340 0.003 0.000 0.282 134 L C -0.216 176.576 176.870 -0.129 0.000 1.036 134 L CA 0.044 54.831 54.840 -0.088 0.000 0.806 134 L CB 1.727 43.758 42.059 -0.046 0.000 1.220 134 L HN 0.741 nan 8.230 nan 0.000 0.429 135 M N 0.890 120.422 119.600 -0.114 0.000 2.775 135 M HA 0.491 4.972 4.480 0.003 0.000 0.296 135 M C 0.909 177.196 176.300 -0.022 0.000 1.248 135 M CA -0.314 54.938 55.300 -0.080 0.000 0.800 135 M CB 1.632 34.154 32.600 -0.130 0.000 1.765 135 M HN 0.545 nan 8.290 nan 0.000 0.472 136 A N -0.080 122.748 122.820 0.014 0.000 2.019 136 A HA 0.123 4.445 4.320 0.003 0.000 0.219 136 A C 0.660 178.223 177.584 -0.035 0.000 1.164 136 A CA 1.786 53.821 52.037 -0.005 0.000 0.644 136 A CB -0.524 18.481 19.000 0.008 0.000 0.805 136 A HN 0.836 nan 8.150 nan 0.000 0.449 137 S N -5.252 110.419 115.700 -0.049 0.000 2.643 137 S HA 0.480 4.952 4.470 0.003 0.000 0.266 137 S C 0.935 175.483 174.600 -0.086 0.000 1.130 137 S CA 0.231 58.390 58.200 -0.069 0.000 0.817 137 S CB 0.541 63.702 63.200 -0.066 0.000 1.107 137 S HN 0.873 nan 8.310 nan 0.000 0.471 138 G N 0.869 109.605 108.800 -0.105 0.000 2.446 138 G HA2 -0.106 3.856 3.960 0.003 0.000 0.217 138 G HA3 -0.106 3.856 3.960 0.003 0.000 0.217 138 G C 1.240 176.062 174.900 -0.129 0.000 1.168 138 G CA 1.230 46.256 45.100 -0.123 0.000 0.771 138 G HN 0.577 nan 8.290 nan 0.000 0.551 139 M N 0.205 119.734 119.600 -0.120 0.000 2.279 139 M HA -0.037 4.445 4.480 0.003 0.000 0.264 139 M C 2.643 178.841 176.300 -0.171 0.000 1.062 139 M CA 0.517 55.740 55.300 -0.127 0.000 1.099 139 M CB -1.381 31.174 32.600 -0.074 0.000 1.394 139 M HN 0.417 nan 8.290 nan 0.000 0.426 140 C N 0.326 119.550 119.300 -0.127 0.000 2.440 140 C HA 0.015 4.476 4.460 0.003 0.000 0.278 140 C C 2.923 177.835 174.990 -0.130 0.000 1.295 140 C CA 1.159 60.108 59.018 -0.114 0.000 1.738 140 C CB -1.058 26.648 27.740 -0.057 0.000 1.987 140 C HN 0.585 nan 8.230 nan 0.000 0.492 141 A N 0.335 123.078 122.820 -0.128 0.000 1.873 141 A HA -0.073 4.248 4.320 0.003 0.000 0.215 141 A C 2.358 179.852 177.584 -0.150 0.000 1.186 141 A CA 2.307 54.267 52.037 -0.127 0.000 0.616 141 A CB -0.992 17.948 19.000 -0.099 0.000 0.823 141 A HN 0.632 nan 8.150 nan 0.000 0.442 142 S N -0.447 115.143 115.700 -0.184 0.000 2.348 142 S HA -0.151 4.321 4.470 0.003 0.000 0.221 142 S C 2.081 176.485 174.600 -0.327 0.000 1.033 142 S CA 1.839 59.879 58.200 -0.266 0.000 1.010 142 S CB -0.751 62.273 63.200 -0.293 0.000 0.891 142 S HN 0.654 nan 8.310 nan 0.000 0.442 143 T N 2.259 116.572 114.554 -0.402 0.000 2.652 143 T HA -0.075 4.277 4.350 0.003 0.000 0.267 143 T C 1.954 176.496 174.700 -0.264 0.000 1.039 143 T CA 1.405 63.160 62.100 -0.574 0.000 1.153 143 T CB -0.454 67.964 68.868 -0.750 0.000 0.863 143 T HN 0.167 nan 8.240 nan 0.000 0.428 144 V N 2.113 121.930 119.914 -0.162 0.000 2.407 144 V HA -0.178 3.943 4.120 0.003 0.000 0.248 144 V C 2.441 178.509 176.094 -0.043 0.000 1.055 144 V CA 1.799 64.066 62.300 -0.055 0.000 1.049 144 V CB -0.640 31.174 31.823 -0.015 0.000 0.662 144 V HN 0.534 nan 8.190 nan 0.000 0.455 145 M N -0.557 118.995 119.600 -0.080 0.000 2.086 145 M HA -0.169 4.313 4.480 0.003 0.000 0.261 145 M C 2.198 178.473 176.300 -0.041 0.000 1.067 145 M CA 2.090 57.354 55.300 -0.060 0.000 1.116 145 M CB -0.289 32.264 32.600 -0.079 0.000 1.348 145 M HN 0.282 nan 8.290 nan 0.000 0.407 146 L N 0.553 121.739 121.223 -0.062 0.000 2.046 146 L HA -0.238 4.104 4.340 0.003 0.000 0.208 146 L C 2.473 179.378 176.870 0.059 0.000 1.077 146 L CA 1.173 56.011 54.840 -0.003 0.000 0.747 146 L CB -0.630 41.458 42.059 0.049 0.000 0.896 146 L HN 0.385 nan 8.230 nan 0.000 0.432 147 L N -0.867 120.410 121.223 0.090 0.000 2.201 147 L HA -0.143 4.199 4.340 0.003 0.000 0.212 147 L C 2.626 179.529 176.870 0.054 0.000 1.105 147 L CA 0.908 55.807 54.840 0.098 0.000 0.775 147 L CB -0.539 41.596 42.059 0.127 0.000 0.913 147 L HN 0.238 nan 8.230 nan 0.000 0.440 148 A N -0.631 122.209 122.820 0.034 0.000 1.984 148 A HA 0.084 4.406 4.320 0.003 0.000 0.214 148 A C 2.106 179.703 177.584 0.021 0.000 1.173 148 A CA 0.598 52.650 52.037 0.024 0.000 0.673 148 A CB -0.084 18.924 19.000 0.014 0.000 0.830 148 A HN 0.319 nan 8.150 nan 0.000 0.453 149 L N -0.518 120.717 121.223 0.020 0.000 2.316 149 L HA 0.125 4.467 4.340 0.003 0.000 0.207 149 L C 0.011 176.900 176.870 0.031 0.000 1.070 149 L CA 0.168 55.022 54.840 0.024 0.000 0.820 149 L CB 0.067 42.140 42.059 0.025 0.000 0.992 149 L HN 0.033 nan 8.230 nan 0.000 0.466 150 V N 2.072 122.005 119.914 0.032 0.000 2.432 150 V HA 0.219 4.341 4.120 0.003 0.000 0.271 150 V C -1.950 174.164 176.094 0.032 0.000 1.046 150 V CA -1.377 60.944 62.300 0.035 0.000 0.945 150 V CB 0.626 32.467 31.823 0.028 0.000 0.992 150 V HN 0.042 nan 8.190 nan 0.000 0.471 151 P HA 0.344 nan 4.420 nan 0.000 0.274 151 P C -0.420 176.897 177.300 0.028 0.000 1.256 151 P CA -0.425 62.694 63.100 0.030 0.000 0.795 151 P CB 0.568 32.286 31.700 0.032 0.000 1.038 152 A N 0.414 123.248 122.820 0.023 0.000 2.440 152 A HA 0.473 4.795 4.320 0.003 0.000 0.251 152 A C 1.429 179.028 177.584 0.024 0.000 1.089 152 A CA 0.558 52.606 52.037 0.018 0.000 0.779 152 A CB -1.316 17.692 19.000 0.014 0.000 1.022 152 A HN 0.857 nan 8.150 nan 0.000 0.492 153 G N 1.475 110.290 108.800 0.025 0.000 2.234 153 G HA2 -0.081 3.880 3.960 0.003 0.000 0.260 153 G HA3 -0.081 3.880 3.960 0.003 0.000 0.260 153 G C 1.108 176.041 174.900 0.056 0.000 0.987 153 G CA 0.722 45.843 45.100 0.034 0.000 0.625 153 G HN 1.962 nan 8.290 nan 0.000 0.532 154 G N -0.655 108.180 108.800 0.058 0.000 2.647 154 G HA2 0.443 4.404 3.960 0.003 0.000 0.271 154 G HA3 0.443 4.404 3.960 0.003 0.000 0.271 154 G C -0.204 174.780 174.900 0.140 0.000 1.300 154 G CA 0.593 45.746 45.100 0.087 0.000 0.997 154 G HN 1.012 nan 8.290 nan 0.000 0.533 155 H N -1.517 117.579 119.070 0.044 0.000 2.637 155 H HA 0.667 5.225 4.556 0.003 0.000 0.363 155 H C -0.872 174.501 175.328 0.076 0.000 1.131 155 H CA -0.838 55.242 56.048 0.055 0.000 1.183 155 H CB 1.435 31.230 29.762 0.056 0.000 1.637 155 H HN 0.315 nan 8.280 nan 0.000 0.531 156 I N 4.656 124.878 120.570 -0.580 0.000 2.785 156 I HA 0.462 4.633 4.170 0.003 0.000 0.302 156 I C -1.111 174.792 176.117 -0.355 0.000 1.069 156 I CA -1.094 60.032 61.300 -0.289 0.000 1.045 156 I CB 2.075 39.998 38.000 -0.129 0.000 1.236 156 I HN 0.377 nan 8.210 nan 0.000 0.429 157 V N 4.080 123.994 119.914 0.000 0.000 2.577 157 V HA 0.602 4.723 4.120 0.003 0.000 0.303 157 V C -0.345 175.883 176.094 0.223 0.000 1.042 157 V CA -0.345 62.055 62.300 0.165 0.000 0.872 157 V CB 2.034 34.062 31.823 0.342 0.000 0.998 157 V HN 0.904 nan 8.190 nan 0.000 0.423 158 T N -0.222 114.436 114.554 0.173 0.000 2.816 158 T HA 0.636 4.987 4.350 0.003 0.000 0.299 158 T C -0.092 174.685 174.700 0.129 0.000 1.230 158 T CA -0.188 61.962 62.100 0.083 0.000 1.007 158 T CB 1.864 70.801 68.868 0.116 0.000 1.289 158 T HN 0.832 nan 8.240 nan 0.000 0.508 159 T N -1.188 113.408 114.554 0.070 0.000 2.754 159 T HA 0.350 4.702 4.350 0.003 0.000 0.286 159 T C 1.593 176.313 174.700 0.033 0.000 0.997 159 T CA 0.325 62.474 62.100 0.082 0.000 0.982 159 T CB 0.308 69.211 68.868 0.057 0.000 1.027 159 T HN 1.053 nan 8.240 nan 0.000 0.529 160 T N -2.460 112.096 114.554 0.003 0.000 3.113 160 T HA 0.105 4.456 4.350 0.003 0.000 0.256 160 T C 0.636 175.187 174.700 -0.248 0.000 1.131 160 T CA 0.467 62.481 62.100 -0.144 0.000 1.074 160 T CB -0.320 68.499 68.868 -0.082 0.000 0.944 160 T HN 0.619 nan 8.240 nan 0.000 0.516 161 D N 0.407 120.757 120.400 -0.083 0.000 2.368 161 D HA 0.229 4.870 4.640 0.003 0.000 0.218 161 D C 0.449 176.760 176.300 0.018 0.000 1.112 161 D CA -0.374 53.602 54.000 -0.039 0.000 0.834 161 D CB -0.261 40.554 40.800 0.025 0.000 0.953 161 D HN 0.443 nan 8.370 nan 0.000 0.505 162 C N 1.415 120.731 119.300 0.026 0.000 2.597 162 C HA -0.059 4.403 4.460 0.003 0.000 0.412 162 C C 0.613 175.715 174.990 0.186 0.000 1.348 162 C CA -0.455 58.639 59.018 0.126 0.000 1.769 162 C CB -0.769 27.061 27.740 0.151 0.000 2.641 162 C HN 0.345 nan 8.230 nan 0.000 0.612 163 Y N 5.344 125.723 120.300 0.131 0.000 2.802 163 Y HA 0.064 4.615 4.550 0.003 0.000 0.333 163 Y C 1.619 177.575 175.900 0.093 0.000 1.244 163 Y CA 1.090 59.264 58.100 0.124 0.000 1.558 163 Y CB 0.126 38.673 38.460 0.145 0.000 1.233 163 Y HN 0.898 nan 8.280 nan 0.000 0.547 164 R N 3.740 124.093 120.500 -0.246 0.000 2.143 164 R HA -0.328 4.014 4.340 0.003 0.000 0.239 164 R C 2.042 178.262 176.300 -0.132 0.000 1.126 164 R CA 2.706 58.689 56.100 -0.196 0.000 0.927 164 R CB -0.191 29.910 30.300 -0.333 0.000 0.860 164 R HN 0.743 nan 8.270 nan 0.000 0.433 165 K N -0.765 119.493 120.400 -0.235 0.000 2.059 165 K HA -0.153 4.168 4.320 0.003 0.000 0.212 165 K C 2.006 178.670 176.600 0.106 0.000 1.050 165 K CA 2.515 58.784 56.287 -0.031 0.000 0.927 165 K CB -0.414 32.107 32.500 0.035 0.000 0.714 165 K HN 0.325 nan 8.250 nan 0.000 0.447 166 T N -0.310 114.360 114.554 0.194 0.000 2.788 166 T HA -0.134 4.218 4.350 0.003 0.000 0.268 166 T C 1.786 176.597 174.700 0.185 0.000 1.044 166 T CA 1.524 63.739 62.100 0.192 0.000 1.139 166 T CB -0.224 68.773 68.868 0.215 0.000 0.867 166 T HN 0.234 nan 8.240 nan 0.000 0.454 167 R N 0.879 121.465 120.500 0.143 0.000 2.073 167 R HA 0.045 4.387 4.340 0.003 0.000 0.234 167 R C 2.262 178.621 176.300 0.097 0.000 1.134 167 R CA 1.266 57.433 56.100 0.111 0.000 0.952 167 R CB -0.624 29.723 30.300 0.079 0.000 0.850 167 R HN 0.383 nan 8.270 nan 0.000 0.433 168 I N -0.094 120.531 120.570 0.091 0.000 2.163 168 I HA -0.289 3.883 4.170 0.003 0.000 0.243 168 I C 2.047 178.223 176.117 0.098 0.000 1.085 168 I CA 1.476 62.822 61.300 0.077 0.000 1.347 168 I CB -0.347 37.690 38.000 0.061 0.000 1.044 168 I HN 0.208 nan 8.210 nan 0.000 0.408 169 F N 1.494 121.443 119.950 -0.002 0.000 2.171 169 F HA -0.184 4.345 4.527 0.003 0.000 0.300 169 F C 2.200 177.990 175.800 -0.017 0.000 1.090 169 F CA 1.595 59.588 58.000 -0.012 0.000 1.293 169 F CB -0.152 38.835 39.000 -0.022 0.000 1.013 169 F HN -0.074 nan 8.300 nan 0.000 0.486 170 I N -0.176 120.414 120.570 0.032 0.000 2.617 170 I HA -0.163 4.009 4.170 0.003 0.000 0.256 170 I C 1.612 177.674 176.117 -0.092 0.000 1.167 170 I CA 1.189 62.451 61.300 -0.063 0.000 1.469 170 I CB -0.395 37.630 38.000 0.042 0.000 1.098 170 I HN 0.188 nan 8.210 nan 0.000 0.436 171 E N -0.306 119.866 120.200 -0.047 0.000 2.476 171 E HA -0.033 4.319 4.350 0.003 0.000 0.199 171 E C 1.717 178.286 176.600 -0.052 0.000 1.021 171 E CA 0.920 57.302 56.400 -0.030 0.000 0.907 171 E CB 0.411 30.123 29.700 0.020 0.000 0.974 171 E HN 0.512 nan 8.360 nan 0.000 0.489 172 T N -2.309 112.189 114.554 -0.093 0.000 2.989 172 T HA 0.129 4.481 4.350 0.003 0.000 0.250 172 T C 1.644 176.258 174.700 -0.143 0.000 0.981 172 T CA -0.208 61.842 62.100 -0.084 0.000 0.980 172 T CB 0.192 69.036 68.868 -0.040 0.000 1.133 172 T HN -0.108 nan 8.240 nan 0.000 0.489 173 I N 1.585 121.986 120.570 -0.281 0.000 2.499 173 I HA 0.289 4.461 4.170 0.003 0.000 0.243 173 I C 2.548 178.440 176.117 -0.374 0.000 1.085 173 I CA 0.435 61.519 61.300 -0.360 0.000 1.422 173 I CB -1.344 36.283 38.000 -0.620 0.000 1.165 173 I HN 0.211 nan 8.210 nan 0.000 0.440 174 L N 1.704 122.608 121.223 -0.532 0.000 2.081 174 L HA -0.170 4.171 4.340 0.003 0.000 0.212 174 L C -0.218 176.552 176.870 -0.167 0.000 1.080 174 L CA 1.778 56.417 54.840 -0.335 0.000 0.754 174 L CB -2.130 39.746 42.059 -0.306 0.000 0.893 174 L HN 0.202 nan 8.230 nan 0.000 0.433 175 P HA -0.191 nan 4.420 nan 0.000 0.219 175 P C 1.133 178.400 177.300 -0.055 0.000 1.146 175 P CA 1.403 64.460 63.100 -0.070 0.000 0.808 175 P CB -0.101 31.566 31.700 -0.054 0.000 0.779 176 K N -0.423 119.934 120.400 -0.071 0.000 2.209 176 K HA -0.012 4.310 4.320 0.003 0.000 0.204 176 K C 1.992 178.572 176.600 -0.034 0.000 1.048 176 K CA 1.140 57.399 56.287 -0.047 0.000 0.940 176 K CB -0.380 32.089 32.500 -0.051 0.000 0.729 176 K HN 0.233 nan 8.250 nan 0.000 0.451 177 M N -0.334 119.241 119.600 -0.042 0.000 2.618 177 M HA 0.112 4.594 4.480 0.003 0.000 0.240 177 M C 0.939 177.233 176.300 -0.010 0.000 1.123 177 M CA 0.778 56.065 55.300 -0.023 0.000 1.060 177 M CB 0.354 32.939 32.600 -0.025 0.000 1.535 177 M HN 0.453 nan 8.290 nan 0.000 0.507 178 G N 1.913 110.707 108.800 -0.011 0.000 2.179 178 G HA2 -0.252 3.710 3.960 0.003 0.000 0.260 178 G HA3 -0.252 3.710 3.960 0.003 0.000 0.260 178 G C 0.131 175.041 174.900 0.016 0.000 0.977 178 G CA -0.234 44.869 45.100 0.005 0.000 0.641 178 G HN 0.453 nan 8.290 nan 0.000 0.533 179 I N 1.206 121.777 120.570 0.003 0.000 2.634 179 I HA 0.497 4.669 4.170 0.003 0.000 0.284 179 I C 0.911 177.042 176.117 0.024 0.000 1.124 179 I CA 1.039 62.347 61.300 0.013 0.000 1.417 179 I CB 1.475 39.463 38.000 -0.020 0.000 1.396 179 I HN 0.160 nan 8.210 nan 0.000 0.571 180 T N 5.160 119.758 114.554 0.073 0.000 2.900 180 T HA 0.828 5.180 4.350 0.003 0.000 0.295 180 T C -0.907 173.811 174.700 0.030 0.000 1.044 180 T CA -0.520 61.650 62.100 0.117 0.000 0.995 180 T CB 1.262 70.257 68.868 0.212 0.000 1.072 180 T HN 0.685 nan 8.240 nan 0.000 0.473 181 A N 2.373 125.191 122.820 -0.004 0.000 2.350 181 A HA 0.834 5.155 4.320 0.003 0.000 0.318 181 A C -0.260 177.363 177.584 0.065 0.000 1.132 181 A CA -0.729 51.212 52.037 -0.159 0.000 0.811 181 A CB 1.750 20.710 19.000 -0.066 0.000 1.313 181 A HN 0.771 nan 8.150 nan 0.000 0.454 182 T N 1.054 115.626 114.554 0.030 0.000 2.864 182 T HA 0.476 4.828 4.350 0.003 0.000 0.299 182 T C -1.089 173.704 174.700 0.154 0.000 1.011 182 T CA -0.152 62.070 62.100 0.203 0.000 0.975 182 T CB 0.870 69.966 68.868 0.380 0.000 0.962 182 T HN 0.443 nan 8.240 nan 0.000 0.448 183 V N 6.744 126.745 119.914 0.146 0.000 2.333 183 V HA 0.506 4.628 4.120 0.003 0.000 0.274 183 V C 0.454 176.636 176.094 0.146 0.000 1.028 183 V CA -0.642 61.742 62.300 0.140 0.000 0.851 183 V CB 0.230 32.133 31.823 0.133 0.000 1.000 183 V HN 0.777 nan 8.190 nan 0.000 0.456 184 I N 1.157 121.820 120.570 0.155 0.000 3.474 184 I HA 0.739 4.910 4.170 0.003 0.000 0.294 184 I C -0.178 176.015 176.117 0.127 0.000 1.185 184 I CA -0.921 60.462 61.300 0.139 0.000 1.003 184 I CB 1.758 39.842 38.000 0.140 0.000 1.327 184 I HN 0.493 nan 8.210 nan 0.000 0.541 185 D N 0.960 121.426 120.400 0.109 0.000 2.264 185 D HA 0.351 4.993 4.640 0.003 0.000 0.249 185 D C -1.914 174.447 176.300 0.102 0.000 1.070 185 D CA -1.891 52.166 54.000 0.095 0.000 0.912 185 D CB 1.716 42.563 40.800 0.078 0.000 1.193 185 D HN 0.264 nan 8.370 nan 0.000 0.427 186 P HA -0.183 nan 4.420 nan 0.000 0.215 186 P C 0.640 178.000 177.300 0.099 0.000 1.157 186 P CA 1.677 64.841 63.100 0.105 0.000 0.874 186 P CB 0.061 31.811 31.700 0.084 0.000 0.790 187 A N -0.584 122.284 122.820 0.080 0.000 1.874 187 A HA -0.108 4.213 4.320 0.003 0.000 0.214 187 A C 1.382 179.000 177.584 0.057 0.000 1.189 187 A CA 0.805 52.885 52.037 0.071 0.000 0.615 187 A CB -1.476 17.567 19.000 0.071 0.000 0.830 187 A HN 0.087 nan 8.150 nan 0.000 0.443 188 D N 0.820 121.252 120.400 0.054 0.000 2.512 188 D HA 0.066 4.707 4.640 0.003 0.000 0.283 188 D C 0.981 177.293 176.300 0.020 0.000 1.456 188 D CA 0.256 54.280 54.000 0.040 0.000 1.224 188 D CB 0.186 41.015 40.800 0.048 0.000 1.140 188 D HN 0.058 nan 8.370 nan 0.000 0.553 189 V N 3.370 123.287 119.914 0.005 0.000 2.719 189 V HA -0.037 4.085 4.120 0.003 0.000 0.252 189 V C 2.453 178.529 176.094 -0.031 0.000 1.065 189 V CA 1.503 63.785 62.300 -0.030 0.000 1.086 189 V CB -0.134 31.673 31.823 -0.027 0.000 0.700 189 V HN 0.615 nan 8.190 nan 0.000 0.467 190 G N 0.202 108.996 108.800 -0.009 0.000 2.418 190 G HA2 -0.218 3.743 3.960 0.003 0.000 0.217 190 G HA3 -0.218 3.743 3.960 0.003 0.000 0.217 190 G C 1.781 176.678 174.900 -0.005 0.000 1.158 190 G CA 1.078 46.174 45.100 -0.007 0.000 0.771 190 G HN 0.570 nan 8.290 nan 0.000 0.545 191 A N 0.736 123.559 122.820 0.006 0.000 1.865 191 A HA -0.012 4.309 4.320 0.003 0.000 0.217 191 A C 2.388 179.976 177.584 0.007 0.000 1.191 191 A CA 1.808 53.857 52.037 0.019 0.000 0.623 191 A CB -0.637 18.388 19.000 0.041 0.000 0.826 191 A HN 0.575 nan 8.150 nan 0.000 0.444 192 L N -0.046 121.161 121.223 -0.027 0.000 2.081 192 L HA -0.214 4.127 4.340 0.003 0.000 0.212 192 L C 2.212 179.039 176.870 -0.070 0.000 1.080 192 L CA 2.870 57.657 54.840 -0.088 0.000 0.754 192 L CB -0.542 41.375 42.059 -0.236 0.000 0.893 192 L HN 0.596 nan 8.230 nan 0.000 0.433 193 E N -0.965 119.203 120.200 -0.054 0.000 2.047 193 E HA -0.232 4.119 4.350 0.003 0.000 0.191 193 E C 2.091 178.683 176.600 -0.014 0.000 0.987 193 E CA 1.332 57.710 56.400 -0.037 0.000 0.799 193 E CB -0.283 29.399 29.700 -0.030 0.000 0.752 193 E HN 0.445 nan 8.360 nan 0.000 0.449 194 L N 0.744 121.965 121.223 -0.004 0.000 1.994 194 L HA -0.057 4.284 4.340 0.003 0.000 0.208 194 L C 2.238 179.115 176.870 0.011 0.000 1.071 194 L CA 2.355 57.198 54.840 0.005 0.000 0.745 194 L CB -1.103 40.963 42.059 0.010 0.000 0.892 194 L HN 0.195 nan 8.230 nan 0.000 0.431 195 A N -0.668 122.168 122.820 0.026 0.000 1.908 195 A HA -0.182 4.139 4.320 0.003 0.000 0.218 195 A C 2.149 179.761 177.584 0.047 0.000 1.181 195 A CA 1.705 53.772 52.037 0.050 0.000 0.627 195 A CB -0.963 18.101 19.000 0.105 0.000 0.818 195 A HN 0.448 nan 8.150 nan 0.000 0.445 196 L N -0.339 120.904 121.223 0.033 0.000 2.549 196 L HA -0.106 4.236 4.340 0.003 0.000 0.230 196 L C 1.574 178.458 176.870 0.023 0.000 1.162 196 L CA 1.321 56.181 54.840 0.033 0.000 0.834 196 L CB -1.017 41.043 42.059 0.001 0.000 0.947 196 L HN 0.499 nan 8.230 nan 0.000 0.452 197 N N -0.946 117.761 118.700 0.011 0.000 2.905 197 N HA -0.049 4.693 4.740 0.003 0.000 0.237 197 N C 1.650 177.155 175.510 -0.008 0.000 1.017 197 N CA 0.434 53.485 53.050 0.003 0.000 1.127 197 N CB 0.024 38.512 38.487 0.001 0.000 1.608 197 N HN 0.318 nan 8.380 nan 0.000 0.522 198 Q N 0.814 120.605 119.800 -0.015 0.000 2.156 198 Q HA -0.161 4.181 4.340 0.003 0.000 0.211 198 Q C -0.232 175.738 176.000 -0.051 0.000 0.995 198 Q CA 1.334 57.120 55.803 -0.028 0.000 0.877 198 Q CB -0.413 28.308 28.738 -0.028 0.000 0.920 198 Q HN 0.167 nan 8.270 nan 0.000 0.416 199 K N 0.443 120.794 120.400 -0.081 0.000 2.375 199 K HA 0.373 4.694 4.320 0.003 0.000 0.249 199 K C -1.147 175.413 176.600 -0.067 0.000 0.942 199 K CA -0.820 55.389 56.287 -0.130 0.000 0.806 199 K CB 2.216 34.516 32.500 -0.334 0.000 1.227 199 K HN -0.121 nan 8.250 nan 0.000 0.430 200 K N 2.215 122.599 120.400 -0.027 0.000 2.338 200 K HA 0.145 4.466 4.320 0.003 0.000 0.290 200 K C -0.744 175.922 176.600 0.110 0.000 1.069 200 K CA -0.273 56.036 56.287 0.038 0.000 0.941 200 K CB 0.426 32.948 32.500 0.038 0.000 1.023 200 K HN 0.374 nan 8.250 nan 0.000 0.477 201 V N 5.068 125.074 119.914 0.153 0.000 2.498 201 V HA 0.018 4.140 4.120 0.003 0.000 0.279 201 V C 0.891 177.086 176.094 0.169 0.000 1.048 201 V CA -0.085 62.358 62.300 0.239 0.000 0.967 201 V CB 1.307 33.274 31.823 0.240 0.000 0.988 201 V HN 0.858 nan 8.190 nan 0.000 0.473 202 N N 3.032 121.829 118.700 0.161 0.000 2.387 202 N HA 0.314 5.055 4.740 0.003 0.000 0.176 202 N C -0.153 175.432 175.510 0.124 0.000 1.022 202 N CA 0.255 53.376 53.050 0.118 0.000 0.883 202 N CB 0.489 39.033 38.487 0.095 0.000 1.019 202 N HN 0.610 nan 8.380 nan 0.000 0.435 203 L N -1.075 120.236 121.223 0.146 0.000 2.592 203 L HA 0.425 4.767 4.340 0.003 0.000 0.258 203 L C -2.025 174.991 176.870 0.244 0.000 0.926 203 L CA -0.908 54.039 54.840 0.178 0.000 0.885 203 L CB 1.296 43.433 42.059 0.130 0.000 1.380 203 L HN -0.142 nan 8.230 nan 0.000 0.415 204 F N 5.391 125.415 119.950 0.122 0.000 2.388 204 F HA 0.617 5.145 4.527 0.003 0.000 0.358 204 F C -1.529 174.363 175.800 0.154 0.000 1.122 204 F CA -0.946 57.122 58.000 0.114 0.000 1.056 204 F CB 1.208 40.254 39.000 0.077 0.000 1.155 204 F HN 0.418 nan 8.300 nan 0.000 0.461 205 F N 6.079 125.709 119.950 -0.534 0.000 2.467 205 F HA 0.672 5.201 4.527 0.003 0.000 0.336 205 F C -0.767 174.642 175.800 -0.651 0.000 1.123 205 F CA -0.139 57.578 58.000 -0.472 0.000 0.964 205 F CB 1.518 40.399 39.000 -0.198 0.000 1.136 205 F HN 0.559 nan 8.300 nan 0.000 0.447 206 T N 5.137 118.806 114.554 -1.475 0.000 2.840 206 T HA 0.329 4.681 4.350 0.003 0.000 0.317 206 T C -1.581 172.607 174.700 -0.853 0.000 1.401 206 T CA -0.767 60.677 62.100 -1.093 0.000 1.028 206 T CB 1.330 69.764 68.868 -0.723 0.000 1.317 206 T HN 0.762 nan 8.240 nan 0.000 0.495 207 E N 1.025 120.918 120.200 -0.512 0.000 2.227 207 E HA 0.681 5.033 4.350 0.003 0.000 0.268 207 E C -0.909 175.624 176.600 -0.113 0.000 0.990 207 E CA -0.995 55.254 56.400 -0.250 0.000 0.856 207 E CB 1.863 31.519 29.700 -0.073 0.000 1.159 207 E HN 0.466 nan 8.360 nan 0.000 0.401 208 S N 1.826 117.505 115.700 -0.034 0.000 2.550 208 S HA 0.292 4.764 4.470 0.003 0.000 0.274 208 S C -2.881 171.743 174.600 0.039 0.000 1.110 208 S CA -1.030 57.169 58.200 -0.002 0.000 1.013 208 S CB 1.007 64.196 63.200 -0.018 0.000 1.152 208 S HN 0.291 nan 8.310 nan 0.000 0.450 209 P HA 0.248 nan 4.420 nan 0.000 0.271 209 P C -0.063 177.227 177.300 -0.016 0.000 1.238 209 P CA -0.023 63.069 63.100 -0.012 0.000 0.794 209 P CB 0.429 32.078 31.700 -0.086 0.000 0.959 210 T N 0.302 114.806 114.554 -0.084 0.000 2.936 210 T HA 0.372 4.724 4.350 0.003 0.000 0.282 210 T C -0.209 174.355 174.700 -0.227 0.000 1.003 210 T CA -0.324 61.743 62.100 -0.055 0.000 1.005 210 T CB 0.283 69.153 68.868 0.003 0.000 1.097 210 T HN 0.349 nan 8.240 nan 0.000 0.532 211 N N 0.996 119.669 118.700 -0.046 0.000 2.362 211 N HA 0.479 5.221 4.740 0.003 0.000 0.298 211 N C -2.073 173.346 175.510 -0.152 0.000 1.048 211 N CA -1.930 51.073 53.050 -0.079 0.000 0.858 211 N CB 1.886 40.597 38.487 0.374 0.000 1.218 211 N HN 0.186 nan 8.380 nan 0.000 0.488 212 P HA 0.202 nan 4.420 nan 0.000 0.275 212 P C -0.084 176.857 177.300 -0.599 0.000 1.310 212 P CA 0.165 62.963 63.100 -0.503 0.000 0.904 212 P CB 0.144 31.519 31.700 -0.542 0.000 1.381 213 F N 0.292 120.063 119.950 -0.298 0.000 2.797 213 F HA 0.257 4.786 4.527 0.003 0.000 0.302 213 F C 1.382 177.113 175.800 -0.115 0.000 1.130 213 F CA -0.251 57.519 58.000 -0.384 0.000 1.387 213 F CB -0.904 37.814 39.000 -0.470 0.000 1.107 213 F HN -0.296 nan 8.300 nan 0.000 0.577 214 L N -0.277 120.916 121.223 -0.051 0.000 3.839 214 L HA -0.305 4.036 4.340 0.003 0.000 0.416 214 L C 0.444 177.432 176.870 0.196 0.000 1.195 214 L CA 0.015 54.837 54.840 -0.030 0.000 0.946 214 L CB -1.499 40.574 42.059 0.023 0.000 1.891 214 L HN 0.074 nan 8.230 nan 0.000 0.963 215 R N -0.195 120.407 120.500 0.170 0.000 2.623 215 R HA 0.322 4.664 4.340 0.003 0.000 0.271 215 R C 0.140 176.518 176.300 0.130 0.000 1.043 215 R CA 0.065 56.292 56.100 0.212 0.000 1.083 215 R CB 0.512 30.887 30.300 0.124 0.000 0.974 215 R HN 0.240 nan 8.270 nan 0.000 0.436 216 C N 1.316 120.697 119.300 0.135 0.000 2.470 216 C HA 0.649 5.111 4.460 0.003 0.000 0.341 216 C C 0.207 175.221 174.990 0.040 0.000 1.190 216 C CA -0.759 58.282 59.018 0.037 0.000 1.904 216 C CB 1.954 29.672 27.740 -0.037 0.000 2.354 216 C HN 0.461 nan 8.230 nan 0.000 0.509 217 V N 1.394 121.326 119.914 0.030 0.000 2.604 217 V HA 0.299 4.420 4.120 0.003 0.000 0.305 217 V C -0.401 175.710 176.094 0.030 0.000 1.043 217 V CA -0.158 62.173 62.300 0.053 0.000 0.888 217 V CB 1.906 33.793 31.823 0.106 0.000 0.995 217 V HN 0.898 nan 8.190 nan 0.000 0.429 218 D N 3.983 124.397 120.400 0.023 0.000 2.441 218 D HA 0.144 4.786 4.640 0.003 0.000 0.243 218 D C 1.223 177.530 176.300 0.011 0.000 1.257 218 D CA 0.287 54.292 54.000 0.008 0.000 1.027 218 D CB 0.448 41.254 40.800 0.009 0.000 1.084 218 D HN 0.474 nan 8.370 nan 0.000 0.514 219 I N 2.031 122.610 120.570 0.015 0.000 2.145 219 I HA -0.298 3.874 4.170 0.003 0.000 0.244 219 I C 2.346 178.456 176.117 -0.012 0.000 1.075 219 I CA 1.184 62.494 61.300 0.017 0.000 1.332 219 I CB -0.056 37.952 38.000 0.012 0.000 1.033 219 I HN 0.452 nan 8.210 nan 0.000 0.410 220 E N 0.605 120.795 120.200 -0.017 0.000 2.051 220 E HA -0.265 4.086 4.350 0.003 0.000 0.192 220 E C 2.185 178.755 176.600 -0.050 0.000 0.991 220 E CA 1.386 57.767 56.400 -0.031 0.000 0.799 220 E CB -0.041 29.650 29.700 -0.016 0.000 0.748 220 E HN 0.320 nan 8.360 nan 0.000 0.449 221 L N 0.491 121.691 121.223 -0.037 0.000 2.005 221 L HA -0.135 4.207 4.340 0.003 0.000 0.207 221 L C 2.344 179.164 176.870 -0.083 0.000 1.072 221 L CA 1.420 56.232 54.840 -0.047 0.000 0.744 221 L CB -0.811 41.231 42.059 -0.028 0.000 0.895 221 L HN -0.001 nan 8.230 nan 0.000 0.433 222 V N -0.555 119.306 119.914 -0.087 0.000 2.324 222 V HA -0.322 3.800 4.120 0.003 0.000 0.250 222 V C 2.684 178.677 176.094 -0.168 0.000 1.060 222 V CA 2.044 64.254 62.300 -0.150 0.000 1.042 222 V CB -0.475 31.285 31.823 -0.105 0.000 0.650 222 V HN 0.592 nan 8.190 nan 0.000 0.450 223 S N -1.148 114.457 115.700 -0.159 0.000 2.368 223 S HA -0.240 4.231 4.470 0.003 0.000 0.225 223 S C 1.988 176.315 174.600 -0.455 0.000 1.030 223 S CA 1.771 59.770 58.200 -0.336 0.000 0.999 223 S CB -0.232 62.793 63.200 -0.291 0.000 0.844 223 S HN 0.536 nan 8.310 nan 0.000 0.459 224 K N 0.965 121.226 120.400 -0.232 0.000 2.026 224 K HA 0.012 4.333 4.320 0.003 0.000 0.208 224 K C 1.955 178.504 176.600 -0.085 0.000 1.048 224 K CA 1.059 57.265 56.287 -0.135 0.000 0.929 224 K CB -0.278 32.180 32.500 -0.070 0.000 0.713 224 K HN 0.261 nan 8.250 nan 0.000 0.439 225 L N 0.190 121.357 121.223 -0.093 0.000 1.970 225 L HA -0.312 4.029 4.340 0.003 0.000 0.212 225 L C 2.615 179.465 176.870 -0.035 0.000 1.071 225 L CA 1.364 56.165 54.840 -0.065 0.000 0.751 225 L CB -0.993 41.007 42.059 -0.099 0.000 0.889 225 L HN 0.352 nan 8.230 nan 0.000 0.432 226 C N -0.490 118.776 119.300 -0.056 0.000 2.388 226 C HA -0.226 4.236 4.460 0.003 0.000 0.277 226 C C 2.640 177.729 174.990 0.166 0.000 1.210 226 C CA 0.983 60.027 59.018 0.043 0.000 1.743 226 C CB -1.473 26.313 27.740 0.076 0.000 2.047 226 C HN 0.508 nan 8.230 nan 0.000 0.458 227 H N -0.285 118.799 119.070 0.024 0.000 2.492 227 H HA -0.180 4.378 4.556 0.003 0.000 0.296 227 H C 2.266 177.606 175.328 0.019 0.000 1.095 227 H CA 1.231 57.295 56.048 0.027 0.000 1.281 227 H CB -0.105 29.673 29.762 0.026 0.000 1.374 227 H HN 0.644 nan 8.280 nan 0.000 0.545 228 E N 0.897 121.176 120.200 0.132 0.000 2.072 228 E HA -0.109 4.243 4.350 0.003 0.000 0.191 228 E C 1.150 177.785 176.600 0.059 0.000 0.985 228 E CA 0.728 57.171 56.400 0.072 0.000 0.801 228 E CB 0.331 30.054 29.700 0.037 0.000 0.750 228 E HN 0.246 nan 8.360 nan 0.000 0.452 229 K N -0.659 119.778 120.400 0.062 0.000 2.500 229 K HA 0.135 4.456 4.320 0.003 0.000 0.206 229 K C 0.755 177.394 176.600 0.064 0.000 1.034 229 K CA 0.621 56.939 56.287 0.052 0.000 1.179 229 K CB 1.040 33.566 32.500 0.044 0.000 0.884 229 K HN 0.288 nan 8.250 nan 0.000 0.493 230 G N 1.342 110.186 108.800 0.073 0.000 2.189 230 G HA2 -0.360 3.601 3.960 0.003 0.000 0.267 230 G HA3 -0.360 3.601 3.960 0.003 0.000 0.267 230 G C 0.488 175.435 174.900 0.078 0.000 0.975 230 G CA 0.501 45.636 45.100 0.059 0.000 0.644 230 G HN 0.564 nan 8.290 nan 0.000 0.537 231 A N -0.384 122.509 122.820 0.123 0.000 2.386 231 A HA 0.686 5.008 4.320 0.003 0.000 0.246 231 A C 0.595 178.297 177.584 0.197 0.000 1.089 231 A CA 0.193 52.322 52.037 0.154 0.000 0.790 231 A CB 0.435 19.536 19.000 0.169 0.000 1.042 231 A HN 0.841 nan 8.150 nan 0.000 0.497 232 L N 0.942 122.278 121.223 0.188 0.000 2.334 232 L HA 0.532 4.874 4.340 0.003 0.000 0.275 232 L C -0.853 176.180 176.870 0.271 0.000 1.036 232 L CA -0.755 54.201 54.840 0.192 0.000 0.807 232 L CB 1.876 44.008 42.059 0.122 0.000 1.231 232 L HN 0.439 nan 8.230 nan 0.000 0.438 233 V N 1.789 121.885 119.914 0.303 0.000 2.487 233 V HA 0.318 4.439 4.120 0.003 0.000 0.298 233 V C -0.617 175.587 176.094 0.184 0.000 1.028 233 V CA -0.611 61.858 62.300 0.281 0.000 0.860 233 V CB 1.755 33.734 31.823 0.261 0.000 0.991 233 V HN 0.849 nan 8.190 nan 0.000 0.427 234 C N 7.535 126.912 119.300 0.128 0.000 2.364 234 C HA 0.714 5.176 4.460 0.003 0.000 0.324 234 C C -0.852 174.105 174.990 -0.055 0.000 1.234 234 C CA -0.448 58.628 59.018 0.096 0.000 1.417 234 C CB 0.007 27.878 27.740 0.218 0.000 2.101 234 C HN 0.735 nan 8.230 nan 0.000 0.466 235 I N 5.218 125.747 120.570 -0.069 0.000 2.404 235 I HA 0.324 4.496 4.170 0.003 0.000 0.293 235 I C -0.143 175.864 176.117 -0.184 0.000 0.992 235 I CA 0.096 61.293 61.300 -0.172 0.000 1.149 235 I CB 1.635 39.580 38.000 -0.093 0.000 1.315 235 I HN 0.693 nan 8.210 nan 0.000 0.446 236 D N 5.108 125.353 120.400 -0.257 0.000 2.468 236 D HA 0.252 4.894 4.640 0.003 0.000 0.218 236 D C 1.077 177.264 176.300 -0.188 0.000 1.155 236 D CA -0.222 53.659 54.000 -0.198 0.000 0.924 236 D CB 0.891 41.615 40.800 -0.127 0.000 1.029 236 D HN 0.736 nan 8.370 nan 0.000 0.515 237 G N 2.640 111.226 108.800 -0.356 0.000 3.279 237 G HA2 -0.086 3.876 3.960 0.003 0.000 0.230 237 G HA3 -0.086 3.876 3.960 0.003 0.000 0.230 237 G C 1.347 176.270 174.900 0.039 0.000 1.230 237 G CA 0.008 45.000 45.100 -0.179 0.000 0.891 237 G HN 0.455 nan 8.290 nan 0.000 0.518 238 T N 1.040 115.625 114.554 0.052 0.000 2.597 238 T HA -0.242 4.110 4.350 0.003 0.000 0.267 238 T C 1.873 176.779 174.700 0.344 0.000 1.053 238 T CA 1.394 63.637 62.100 0.238 0.000 1.165 238 T CB -0.330 68.573 68.868 0.059 0.000 0.863 238 T HN 0.322 nan 8.240 nan 0.000 0.427 239 F N 1.189 121.335 119.950 0.326 0.000 2.234 239 F HA 0.092 4.620 4.527 0.002 0.000 0.299 239 F C 2.494 178.339 175.800 0.075 0.000 1.087 239 F CA 0.679 58.864 58.000 0.307 0.000 1.340 239 F CB -0.663 38.429 39.000 0.153 0.000 1.031 239 F HN 0.149 nan 8.300 nan 0.000 0.500 240 A N -1.242 121.714 122.820 0.226 0.000 1.840 240 A HA 0.130 4.452 4.320 0.003 0.000 0.214 240 A C 0.883 178.446 177.584 -0.036 0.000 1.198 240 A CA 1.639 53.716 52.037 0.067 0.000 0.608 240 A CB -0.665 18.380 19.000 0.075 0.000 0.839 240 A HN 0.267 nan 8.150 nan 0.000 0.443 241 T N -2.299 112.304 114.554 0.083 0.000 0.541 241 T HA -0.053 4.299 4.350 0.003 0.000 0.774 241 T C -2.739 171.970 174.700 0.015 0.000 0.992 241 T CA 0.071 62.161 62.100 -0.016 0.000 4.077 241 T CB -0.494 68.258 68.868 -0.193 0.000 2.303 241 T HN 0.208 nan 8.240 nan 0.000 0.398 242 P HA 0.138 nan 4.420 nan 0.000 0.242 242 P C 1.264 178.544 177.300 -0.035 0.000 1.197 242 P CA 0.632 63.715 63.100 -0.027 0.000 0.765 242 P CB 0.048 31.692 31.700 -0.093 0.000 0.936 243 L N -1.091 120.100 121.223 -0.053 0.000 2.357 243 L HA 0.147 4.488 4.340 0.003 0.000 0.211 243 L C 1.731 178.563 176.870 -0.064 0.000 1.075 243 L CA 0.617 55.426 54.840 -0.051 0.000 0.830 243 L CB -0.536 41.496 42.059 -0.046 0.000 0.996 243 L HN -0.087 nan 8.230 nan 0.000 0.467 244 N N 0.412 119.064 118.700 -0.081 0.000 2.412 244 N HA -0.008 4.733 4.740 0.003 0.000 0.184 244 N C 0.123 175.579 175.510 -0.089 0.000 1.101 244 N CA 0.250 53.233 53.050 -0.113 0.000 0.881 244 N CB 0.432 38.834 38.487 -0.142 0.000 0.969 244 N HN 0.494 nan 8.380 nan 0.000 0.459 245 Q N -1.156 118.618 119.800 -0.043 0.000 2.666 245 Q HA 0.205 4.547 4.340 0.003 0.000 0.276 245 Q C -1.816 174.187 176.000 0.005 0.000 0.952 245 Q CA -0.831 54.957 55.803 -0.024 0.000 0.850 245 Q CB 0.969 29.695 28.738 -0.019 0.000 1.512 245 Q HN -0.244 nan 8.270 nan 0.000 0.395 246 K N 1.579 121.982 120.400 0.005 0.000 2.606 246 K HA 0.390 4.711 4.320 0.003 0.000 0.196 246 K C 0.434 177.048 176.600 0.023 0.000 1.048 246 K CA 0.279 56.578 56.287 0.019 0.000 1.017 246 K CB 1.363 33.869 32.500 0.011 0.000 1.413 246 K HN 0.723 nan 8.250 nan 0.000 0.568 247 A N 2.039 124.876 122.820 0.028 0.000 1.958 247 A HA -0.190 4.132 4.320 0.003 0.000 0.221 247 A C 1.941 179.544 177.584 0.031 0.000 1.178 247 A CA 1.452 53.502 52.037 0.022 0.000 0.642 247 A CB -0.397 18.609 19.000 0.010 0.000 0.816 247 A HN 0.570 nan 8.150 nan 0.000 0.453 248 L N -1.369 119.877 121.223 0.039 0.000 2.056 248 L HA -0.175 4.167 4.340 0.003 0.000 0.207 248 L C 3.124 180.018 176.870 0.040 0.000 1.078 248 L CA 1.077 55.944 54.840 0.045 0.000 0.749 248 L CB -0.606 41.480 42.059 0.045 0.000 0.901 248 L HN 0.474 nan 8.230 nan 0.000 0.433 249 A N 0.169 123.007 122.820 0.029 0.000 1.930 249 A HA -0.128 4.194 4.320 0.003 0.000 0.217 249 A C 2.083 179.679 177.584 0.021 0.000 1.175 249 A CA 1.122 53.172 52.037 0.023 0.000 0.627 249 A CB -0.623 18.386 19.000 0.014 0.000 0.815 249 A HN 0.403 nan 8.150 nan 0.000 0.443 250 L N -1.484 119.748 121.223 0.017 0.000 2.622 250 L HA 0.100 4.442 4.340 0.003 0.000 0.233 250 L C 1.776 178.650 176.870 0.008 0.000 1.156 250 L CA 0.690 55.536 54.840 0.009 0.000 0.866 250 L CB -0.484 41.578 42.059 0.004 0.000 0.980 250 L HN 0.629 nan 8.230 nan 0.000 0.448 251 G N -0.789 108.027 108.800 0.026 0.000 2.316 251 G HA2 -0.192 3.769 3.960 0.003 0.000 0.203 251 G HA3 -0.192 3.769 3.960 0.003 0.000 0.203 251 G C 0.466 175.410 174.900 0.073 0.000 0.999 251 G CA -0.201 44.920 45.100 0.035 0.000 0.649 251 G HN 0.443 nan 8.290 nan 0.000 0.489 252 A N 0.807 123.663 122.820 0.060 0.000 2.531 252 A HA 0.463 4.784 4.320 0.003 0.000 0.236 252 A C 1.226 178.894 177.584 0.139 0.000 1.062 252 A CA 1.128 53.223 52.037 0.098 0.000 0.760 252 A CB 0.175 19.213 19.000 0.063 0.000 0.995 252 A HN 0.309 nan 8.150 nan 0.000 0.501 253 D N 0.704 121.214 120.400 0.184 0.000 2.137 253 D HA 0.043 4.685 4.640 0.003 0.000 0.202 253 D C 0.084 176.436 176.300 0.087 0.000 0.970 253 D CA 1.315 55.397 54.000 0.136 0.000 0.837 253 D CB 0.054 40.932 40.800 0.129 0.000 0.981 253 D HN 0.467 nan 8.370 nan 0.000 0.475 254 L N 0.502 121.776 121.223 0.085 0.000 2.401 254 L HA 0.417 4.758 4.340 0.003 0.000 0.266 254 L C -0.801 176.096 176.870 0.044 0.000 0.991 254 L CA -0.791 54.085 54.840 0.061 0.000 0.818 254 L CB 3.343 45.439 42.059 0.060 0.000 1.321 254 L HN -0.283 nan 8.230 nan 0.000 0.413 255 V N 4.662 124.593 119.914 0.028 0.000 2.487 255 V HA 0.718 4.839 4.120 0.003 0.000 0.298 255 V C -1.173 174.898 176.094 -0.037 0.000 1.028 255 V CA -0.496 61.792 62.300 -0.020 0.000 0.860 255 V CB 1.871 33.696 31.823 0.005 0.000 0.991 255 V HN 0.602 nan 8.190 nan 0.000 0.427 256 L N 5.777 126.927 121.223 -0.121 0.000 2.354 256 L HA 0.818 5.160 4.340 0.003 0.000 0.269 256 L C -0.756 175.943 176.870 -0.285 0.000 1.005 256 L CA 0.081 54.865 54.840 -0.092 0.000 0.819 256 L CB 2.221 44.278 42.059 -0.002 0.000 1.311 256 L HN 0.727 nan 8.230 nan 0.000 0.423 257 H N 0.848 119.913 119.070 -0.008 0.000 2.907 257 H HA 0.506 5.063 4.556 0.003 0.000 0.361 257 H C -1.044 174.247 175.328 -0.062 0.000 1.194 257 H CA -0.587 55.448 56.048 -0.021 0.000 1.152 257 H CB 2.253 32.008 29.762 -0.010 0.000 1.867 257 H HN 0.721 nan 8.280 nan 0.000 0.561 258 S N 0.598 116.331 115.700 0.056 0.000 2.426 258 S HA 0.356 4.828 4.470 0.003 0.000 0.236 258 S C 0.995 175.553 174.600 -0.070 0.000 1.368 258 S CA -0.201 57.957 58.200 -0.071 0.000 1.154 258 S CB -0.072 63.015 63.200 -0.188 0.000 1.037 258 S HN 0.715 nan 8.310 nan 0.000 0.481 259 A N 3.436 126.231 122.820 -0.042 0.000 2.245 259 A HA -0.025 4.297 4.320 0.003 0.000 0.217 259 A C 1.926 179.452 177.584 -0.098 0.000 1.171 259 A CA 1.866 53.869 52.037 -0.057 0.000 0.688 259 A CB -1.035 17.934 19.000 -0.053 0.000 0.781 259 A HN 0.765 nan 8.150 nan 0.000 0.479 260 T N -0.074 114.393 114.554 -0.144 0.000 2.962 260 T HA -0.082 4.270 4.350 0.003 0.000 0.270 260 T C 1.698 176.241 174.700 -0.262 0.000 1.088 260 T CA 1.401 63.391 62.100 -0.183 0.000 1.127 260 T CB -0.002 68.743 68.868 -0.205 0.000 0.883 260 T HN 0.530 nan 8.240 nan 0.000 0.493 261 K N 0.741 120.942 120.400 -0.332 0.000 2.564 261 K HA 0.254 4.576 4.320 0.003 0.000 0.204 261 K C 1.763 178.157 176.600 -0.342 0.000 1.073 261 K CA 0.446 56.429 56.287 -0.506 0.000 1.137 261 K CB -1.047 30.977 32.500 -0.793 0.000 1.490 261 K HN 0.209 nan 8.250 nan 0.000 0.466 262 F N 1.978 121.872 119.950 -0.093 0.000 2.163 262 F HA 0.030 4.559 4.527 0.003 0.000 0.297 262 F C 2.496 178.274 175.800 -0.038 0.000 1.094 262 F CA 0.775 58.764 58.000 -0.020 0.000 1.290 262 F CB -0.684 38.340 39.000 0.039 0.000 1.017 262 F HN -0.012 nan 8.300 nan 0.000 0.483 263 L N -0.413 120.880 121.223 0.117 0.000 1.990 263 L HA -0.221 4.120 4.340 0.003 0.000 0.213 263 L C 2.725 179.610 176.870 0.024 0.000 1.072 263 L CA 1.779 56.634 54.840 0.026 0.000 0.755 263 L CB -1.534 40.498 42.059 -0.046 0.000 0.889 263 L HN 0.296 nan 8.230 nan 0.000 0.432 264 G N -1.490 107.311 108.800 0.002 0.000 2.394 264 G HA2 -0.010 3.952 3.960 0.003 0.000 0.215 264 G HA3 -0.010 3.952 3.960 0.003 0.000 0.215 264 G C 1.332 176.310 174.900 0.129 0.000 1.165 264 G CA 0.782 45.897 45.100 0.026 0.000 0.784 264 G HN 0.596 nan 8.290 nan 0.000 0.535 265 G N -0.726 108.092 108.800 0.030 0.000 2.186 265 G HA2 -0.324 3.638 3.960 0.003 0.000 0.266 265 G HA3 -0.324 3.638 3.960 0.003 0.000 0.266 265 G C 0.647 175.430 174.900 -0.195 0.000 0.982 265 G CA 1.288 46.355 45.100 -0.054 0.000 0.670 265 G HN 0.710 nan 8.290 nan 0.000 0.533 266 H N -0.714 118.320 119.070 -0.061 0.000 2.662 266 H HA 0.295 4.852 4.556 0.003 0.000 0.268 266 H C 1.268 176.556 175.328 -0.066 0.000 1.152 266 H CA -0.191 55.828 56.048 -0.048 0.000 1.072 266 H CB 0.310 30.050 29.762 -0.036 0.000 1.660 266 H HN 0.272 nan 8.280 nan 0.000 0.584 267 N N 1.724 120.411 118.700 -0.023 0.000 2.693 267 N HA -0.176 4.565 4.740 0.003 0.000 0.249 267 N C -0.459 175.018 175.510 -0.055 0.000 1.119 267 N CA 1.564 54.571 53.050 -0.072 0.000 0.717 267 N CB -0.923 37.515 38.487 -0.082 0.000 1.071 267 N HN 0.727 nan 8.380 nan 0.000 0.555 268 D N -1.566 118.819 120.400 -0.026 0.000 2.650 268 D HA 0.385 5.027 4.640 0.003 0.000 0.265 268 D C 0.009 176.282 176.300 -0.044 0.000 1.339 268 D CA -0.518 53.461 54.000 -0.035 0.000 0.816 268 D CB 0.150 40.941 40.800 -0.015 0.000 1.091 268 D HN 0.065 nan 8.370 nan 0.000 0.483 269 V N -0.188 119.691 119.914 -0.058 0.000 3.036 269 V HA 0.288 4.410 4.120 0.003 0.000 0.280 269 V C -2.009 174.039 176.094 -0.076 0.000 1.497 269 V CA -0.866 61.398 62.300 -0.059 0.000 0.982 269 V CB 1.863 33.657 31.823 -0.049 0.000 1.171 269 V HN 0.147 nan 8.190 nan 0.000 0.444 270 L N 5.137 126.316 121.223 -0.072 0.000 2.334 270 L HA 1.023 5.364 4.340 0.003 0.000 0.275 270 L C 0.144 176.972 176.870 -0.071 0.000 1.036 270 L CA -0.196 54.594 54.840 -0.082 0.000 0.807 270 L CB 1.578 43.592 42.059 -0.076 0.000 1.231 270 L HN 1.047 nan 8.230 nan 0.000 0.438 271 A N 1.288 124.061 122.820 -0.078 0.000 2.590 271 A HA 0.719 5.041 4.320 0.003 0.000 0.294 271 A C -0.732 176.810 177.584 -0.070 0.000 1.046 271 A CA -0.118 51.880 52.037 -0.065 0.000 0.684 271 A CB 1.407 20.372 19.000 -0.058 0.000 1.279 271 A HN 0.777 nan 8.150 nan 0.000 0.415 272 G N -0.934 107.828 108.800 -0.063 0.000 2.537 272 G HA2 0.613 4.575 3.960 0.003 0.000 0.323 272 G HA3 0.613 4.575 3.960 0.003 0.000 0.323 272 G C -0.997 173.876 174.900 -0.046 0.000 1.207 272 G CA -0.510 44.552 45.100 -0.063 0.000 0.976 272 G HN 1.366 nan 8.290 nan 0.000 0.487 273 C N -0.144 119.144 119.300 -0.020 0.000 2.880 273 C HA 0.731 5.192 4.460 0.003 0.000 0.320 273 C C -1.018 173.980 174.990 0.014 0.000 1.176 273 C CA -0.509 58.516 59.018 0.011 0.000 1.390 273 C CB 0.536 28.329 27.740 0.088 0.000 1.846 273 C HN 0.604 nan 8.230 nan 0.000 0.478 274 I N 3.943 124.516 120.570 0.004 0.000 2.599 274 I HA 0.299 4.470 4.170 0.003 0.000 0.285 274 I C -0.388 175.738 176.117 0.015 0.000 1.168 274 I CA 0.201 61.504 61.300 0.004 0.000 1.060 274 I CB 1.787 39.768 38.000 -0.031 0.000 1.249 274 I HN 0.546 nan 8.210 nan 0.000 0.442 275 S N 3.227 118.952 115.700 0.040 0.000 2.578 275 S HA 1.005 5.477 4.470 0.003 0.000 0.301 275 S C 0.119 174.741 174.600 0.036 0.000 1.091 275 S CA -0.633 57.590 58.200 0.039 0.000 1.032 275 S CB 2.391 65.624 63.200 0.056 0.000 1.064 275 S HN 0.986 nan 8.310 nan 0.000 0.508 276 G N 1.007 109.826 108.800 0.032 0.000 2.336 276 G HA2 0.425 4.386 3.960 0.003 0.000 0.286 276 G HA3 0.425 4.386 3.960 0.003 0.000 0.286 276 G C -3.575 171.342 174.900 0.027 0.000 1.269 276 G CA -0.730 44.390 45.100 0.033 0.000 0.873 276 G HN 0.503 nan 8.290 nan 0.000 0.494 277 P HA 0.330 nan 4.420 nan 0.000 0.278 277 P C 1.085 178.395 177.300 0.016 0.000 1.238 277 P CA -0.465 62.647 63.100 0.020 0.000 0.794 277 P CB 1.887 33.597 31.700 0.016 0.000 0.955 278 L N 2.676 123.909 121.223 0.017 0.000 1.978 278 L HA -0.243 4.099 4.340 0.003 0.000 0.218 278 L C 2.652 179.529 176.870 0.011 0.000 1.075 278 L CA 2.125 56.975 54.840 0.016 0.000 0.767 278 L CB -0.646 41.423 42.059 0.018 0.000 0.890 278 L HN 0.465 nan 8.230 nan 0.000 0.434 279 K N -0.627 119.778 120.400 0.008 0.000 2.144 279 K HA -0.243 4.078 4.320 0.003 0.000 0.209 279 K C 1.996 178.598 176.600 0.003 0.000 1.047 279 K CA 1.760 58.050 56.287 0.005 0.000 0.927 279 K CB -0.159 32.342 32.500 0.002 0.000 0.716 279 K HN 0.371 nan 8.250 nan 0.000 0.454 280 L N -0.562 120.664 121.223 0.005 0.000 2.189 280 L HA -0.081 4.261 4.340 0.003 0.000 0.199 280 L C 2.356 179.227 176.870 0.002 0.000 1.074 280 L CA 0.383 55.226 54.840 0.006 0.000 0.783 280 L CB -0.324 41.742 42.059 0.011 0.000 0.955 280 L HN -0.002 nan 8.230 nan 0.000 0.460 281 V N -0.170 119.746 119.914 0.003 0.000 2.594 281 V HA -0.253 3.869 4.120 0.003 0.000 0.253 281 V C 2.688 178.774 176.094 -0.013 0.000 1.069 281 V CA 2.158 64.455 62.300 -0.005 0.000 1.082 281 V CB -0.027 31.796 31.823 0.001 0.000 0.680 281 V HN 0.641 nan 8.190 nan 0.000 0.469 282 S N -1.418 114.279 115.700 -0.006 0.000 2.461 282 S HA -0.106 4.365 4.470 0.003 0.000 0.228 282 S C 1.827 176.412 174.600 -0.024 0.000 1.005 282 S CA 0.998 59.191 58.200 -0.011 0.000 0.942 282 S CB -0.351 62.852 63.200 0.004 0.000 0.776 282 S HN 0.675 nan 8.310 nan 0.000 0.514 283 E N 1.195 121.386 120.200 -0.015 0.000 2.152 283 E HA 0.068 4.419 4.350 0.003 0.000 0.192 283 E C 1.876 178.464 176.600 -0.019 0.000 0.983 283 E CA 0.862 57.254 56.400 -0.013 0.000 0.818 283 E CB -0.208 29.491 29.700 -0.003 0.000 0.758 283 E HN 0.677 nan 8.360 nan 0.000 0.467 284 I N 0.277 120.833 120.570 -0.024 0.000 2.480 284 I HA -0.154 4.017 4.170 0.003 0.000 0.251 284 I C 2.597 178.690 176.117 -0.039 0.000 1.124 284 I CA 0.517 61.801 61.300 -0.026 0.000 1.444 284 I CB -0.164 37.813 38.000 -0.038 0.000 1.098 284 I HN -0.043 nan 8.210 nan 0.000 0.428 285 R N 1.640 122.095 120.500 -0.075 0.000 2.105 285 R HA -0.201 4.141 4.340 0.003 0.000 0.239 285 R C 1.974 178.081 176.300 -0.321 0.000 1.135 285 R CA 1.866 57.877 56.100 -0.147 0.000 0.967 285 R CB -0.264 29.959 30.300 -0.128 0.000 0.861 285 R HN 0.296 nan 8.270 nan 0.000 0.442 286 N N 0.595 119.176 118.700 -0.198 0.000 2.039 286 N HA -0.177 4.564 4.740 0.003 0.000 0.193 286 N C 1.553 177.037 175.510 -0.044 0.000 1.044 286 N CA 1.452 54.414 53.050 -0.146 0.000 0.847 286 N CB -0.569 37.891 38.487 -0.044 0.000 1.030 286 N HN 0.214 nan 8.380 nan 0.000 0.422 287 L N 0.743 121.969 121.223 0.004 0.000 2.261 287 L HA -0.154 4.188 4.340 0.003 0.000 0.216 287 L C 2.059 178.985 176.870 0.093 0.000 1.114 287 L CA 1.691 56.561 54.840 0.050 0.000 0.777 287 L CB -0.749 41.337 42.059 0.045 0.000 0.910 287 L HN 0.291 nan 8.230 nan 0.000 0.440 288 H N -1.309 117.740 119.070 -0.034 0.000 2.389 288 H HA -0.108 4.449 4.556 0.003 0.000 0.299 288 H C 1.896 177.323 175.328 0.164 0.000 1.081 288 H CA 2.130 58.187 56.048 0.016 0.000 1.345 288 H CB -0.210 29.528 29.762 -0.041 0.000 1.393 288 H HN 0.618 nan 8.280 nan 0.000 0.520 289 H N -1.249 117.858 119.070 0.062 0.000 2.559 289 H HA 0.048 4.605 4.556 0.003 0.000 0.273 289 H C 1.622 177.039 175.328 0.148 0.000 1.000 289 H CA 0.691 56.819 56.048 0.134 0.000 1.195 289 H CB 0.537 30.420 29.762 0.202 0.000 1.368 289 H HN 0.368 nan 8.280 nan 0.000 0.592 290 I N -0.266 120.417 120.570 0.188 0.000 2.947 290 I HA -0.113 4.058 4.170 0.003 0.000 0.263 290 I C 1.529 177.696 176.117 0.083 0.000 1.130 290 I CA 0.363 61.745 61.300 0.136 0.000 1.448 290 I CB 0.323 38.386 38.000 0.104 0.000 1.222 290 I HN 0.157 nan 8.210 nan 0.000 0.453 291 L N 0.882 122.142 121.223 0.062 0.000 2.376 291 L HA 0.111 4.453 4.340 0.003 0.000 0.219 291 L C 1.261 178.137 176.870 0.010 0.000 1.133 291 L CA 0.478 55.345 54.840 0.045 0.000 0.816 291 L CB -0.910 41.187 42.059 0.063 0.000 0.933 291 L HN 0.437 nan 8.230 nan 0.000 0.449 292 G N 1.116 109.884 108.800 -0.054 0.000 2.395 292 G HA2 -0.247 3.715 3.960 0.003 0.000 0.292 292 G HA3 -0.247 3.715 3.960 0.003 0.000 0.292 292 G C 0.630 175.480 174.900 -0.082 0.000 0.953 292 G CA 0.302 45.327 45.100 -0.126 0.000 1.207 292 G HN 0.544 nan 8.290 nan 0.000 0.503 293 G N -0.265 108.519 108.800 -0.026 0.000 3.882 293 G HA2 0.683 4.645 3.960 0.003 0.000 0.283 293 G HA3 0.683 4.645 3.960 0.003 0.000 0.283 293 G C 0.862 175.861 174.900 0.165 0.000 1.283 293 G CA 0.828 45.977 45.100 0.082 0.000 1.402 293 G HN 1.517 nan 8.290 nan 0.000 0.618 294 A N 0.066 122.920 122.820 0.056 0.000 2.577 294 A HA 0.386 4.708 4.320 0.003 0.000 0.233 294 A C 0.037 177.656 177.584 0.058 0.000 1.076 294 A CA 0.077 52.168 52.037 0.089 0.000 0.767 294 A CB 0.446 19.424 19.000 -0.037 0.000 1.017 294 A HN 0.845 nan 8.150 nan 0.000 0.511 295 L N 1.695 122.946 121.223 0.047 0.000 2.295 295 L HA 0.333 4.674 4.340 0.003 0.000 0.285 295 L C 0.357 177.211 176.870 -0.026 0.000 1.035 295 L CA -0.471 54.371 54.840 0.003 0.000 0.806 295 L CB 1.069 43.127 42.059 -0.002 0.000 1.214 295 L HN 0.826 nan 8.230 nan 0.000 0.426 296 N N 5.150 123.830 118.700 -0.033 0.000 2.518 296 N HA 0.140 4.882 4.740 0.003 0.000 0.266 296 N C -1.966 173.524 175.510 -0.034 0.000 1.196 296 N CA -1.167 51.857 53.050 -0.044 0.000 0.947 296 N CB 1.745 40.207 38.487 -0.042 0.000 1.098 296 N HN 0.469 nan 8.380 nan 0.000 0.450 297 P HA -0.109 nan 4.420 nan 0.000 0.217 297 P C 0.716 178.024 177.300 0.014 0.000 1.148 297 P CA 1.220 64.308 63.100 -0.020 0.000 0.828 297 P CB 0.248 31.925 31.700 -0.037 0.000 0.783 298 N N -0.639 118.060 118.700 -0.001 0.000 2.244 298 N HA -0.096 4.645 4.740 0.003 0.000 0.183 298 N C 1.655 177.195 175.510 0.050 0.000 1.016 298 N CA 1.433 54.496 53.050 0.022 0.000 0.866 298 N CB -0.522 37.959 38.487 -0.011 0.000 0.980 298 N HN 0.116 nan 8.380 nan 0.000 0.430 299 A N 1.319 124.147 122.820 0.014 0.000 1.872 299 A HA 0.147 4.469 4.320 0.003 0.000 0.214 299 A C 2.425 180.010 177.584 0.002 0.000 1.187 299 A CA 1.481 53.518 52.037 -0.001 0.000 0.614 299 A CB -0.756 18.232 19.000 -0.020 0.000 0.826 299 A HN 0.269 nan 8.150 nan 0.000 0.442 300 A N -1.407 121.418 122.820 0.009 0.000 1.948 300 A HA -0.203 4.119 4.320 0.003 0.000 0.220 300 A C 2.148 179.741 177.584 0.016 0.000 1.177 300 A CA 1.893 53.931 52.037 0.002 0.000 0.636 300 A CB -0.815 18.188 19.000 0.005 0.000 0.815 300 A HN 0.759 nan 8.150 nan 0.000 0.449 301 Y N 0.030 120.299 120.300 -0.052 0.000 2.220 301 Y HA -0.020 4.532 4.550 0.003 0.000 0.291 301 Y C 1.952 177.814 175.900 -0.063 0.000 1.129 301 Y CA 1.418 59.486 58.100 -0.053 0.000 1.161 301 Y CB -0.193 38.237 38.460 -0.050 0.000 0.997 301 Y HN 0.199 nan 8.280 nan 0.000 0.522 302 L N -0.352 120.848 121.223 -0.037 0.000 2.127 302 L HA -0.245 4.096 4.340 0.003 0.000 0.211 302 L C 2.171 178.926 176.870 -0.190 0.000 1.089 302 L CA 1.376 56.142 54.840 -0.123 0.000 0.757 302 L CB -0.407 41.627 42.059 -0.042 0.000 0.899 302 L HN 0.341 nan 8.230 nan 0.000 0.434 303 I N -0.721 119.761 120.570 -0.146 0.000 2.400 303 I HA -0.245 3.927 4.170 0.003 0.000 0.248 303 I C 2.367 178.385 176.117 -0.166 0.000 1.109 303 I CA 0.872 62.099 61.300 -0.121 0.000 1.425 303 I CB -0.014 37.936 38.000 -0.083 0.000 1.094 303 I HN 0.110 nan 8.210 nan 0.000 0.425 304 I N 0.514 120.955 120.570 -0.216 0.000 2.151 304 I HA -0.362 3.810 4.170 0.003 0.000 0.243 304 I C 2.801 178.738 176.117 -0.299 0.000 1.080 304 I CA 1.490 62.648 61.300 -0.237 0.000 1.339 304 I CB -0.423 37.430 38.000 -0.246 0.000 1.039 304 I HN 0.227 nan 8.210 nan 0.000 0.409 305 R N 0.764 120.982 120.500 -0.470 0.000 2.081 305 R HA -0.143 4.199 4.340 0.003 0.000 0.235 305 R C 2.298 178.461 176.300 -0.229 0.000 1.131 305 R CA 1.635 57.482 56.100 -0.422 0.000 0.960 305 R CB -0.526 29.431 30.300 -0.571 0.000 0.856 305 R HN 0.442 nan 8.270 nan 0.000 0.436 306 G N 0.151 108.837 108.800 -0.189 0.000 2.470 306 G HA2 -0.217 3.745 3.960 0.003 0.000 0.220 306 G HA3 -0.217 3.745 3.960 0.003 0.000 0.220 306 G C 1.295 176.221 174.900 0.044 0.000 1.121 306 G CA 0.340 45.428 45.100 -0.020 0.000 0.766 306 G HN 0.259 nan 8.290 nan 0.000 0.553 307 M N 0.190 119.770 119.600 -0.034 0.000 2.618 307 M HA 0.135 4.617 4.480 0.003 0.000 0.240 307 M C 1.778 178.069 176.300 -0.015 0.000 1.123 307 M CA 0.368 55.656 55.300 -0.021 0.000 1.060 307 M CB 0.225 32.784 32.600 -0.069 0.000 1.535 307 M HN 0.028 nan 8.290 nan 0.000 0.507 308 K N 0.098 120.483 120.400 -0.026 0.000 2.439 308 K HA -0.024 4.297 4.320 0.003 0.000 0.197 308 K C 1.323 177.997 176.600 0.123 0.000 1.041 308 K CA 1.306 57.585 56.287 -0.013 0.000 0.970 308 K CB -0.213 32.257 32.500 -0.050 0.000 0.773 308 K HN 0.381 nan 8.250 nan 0.000 0.479 309 T N -2.351 112.297 114.554 0.155 0.000 3.393 309 T HA 0.137 4.489 4.350 0.003 0.000 0.298 309 T C 1.174 175.994 174.700 0.201 0.000 1.004 309 T CA -0.424 61.791 62.100 0.193 0.000 0.956 309 T CB -0.010 68.921 68.868 0.105 0.000 1.182 309 T HN -0.092 nan 8.240 nan 0.000 0.497 310 L N 2.827 124.195 121.223 0.242 0.000 2.012 310 L HA -0.081 4.261 4.340 0.003 0.000 0.210 310 L C 2.684 179.675 176.870 0.203 0.000 1.073 310 L CA 2.343 57.286 54.840 0.172 0.000 0.748 310 L CB -0.749 41.365 42.059 0.092 0.000 0.891 310 L HN 0.648 nan 8.230 nan 0.000 0.431 311 H N -0.595 118.479 119.070 0.006 0.000 2.321 311 H HA -0.156 4.402 4.556 0.003 0.000 0.300 311 H C 2.174 177.512 175.328 0.017 0.000 1.087 311 H CA 2.054 58.104 56.048 0.003 0.000 1.319 311 H CB -1.344 28.419 29.762 0.001 0.000 1.379 311 H HN 0.418 nan 8.280 nan 0.000 0.501 312 L N 0.197 121.111 121.223 -0.516 0.000 2.083 312 L HA -0.110 4.232 4.340 0.003 0.000 0.209 312 L C 3.074 179.887 176.870 -0.097 0.000 1.083 312 L CA 1.488 56.125 54.840 -0.338 0.000 0.752 312 L CB -0.444 41.407 42.059 -0.346 0.000 0.899 312 L HN 0.186 nan 8.230 nan 0.000 0.433 313 R N -0.316 120.169 120.500 -0.025 0.000 2.057 313 R HA -0.083 4.258 4.340 0.003 0.000 0.229 313 R C 2.318 178.673 176.300 0.093 0.000 1.136 313 R CA 1.110 57.239 56.100 0.048 0.000 0.952 313 R CB -0.516 29.826 30.300 0.070 0.000 0.848 313 R HN 0.136 nan 8.270 nan 0.000 0.430 314 V N 1.616 121.581 119.914 0.086 0.000 2.392 314 V HA -0.282 3.840 4.120 0.003 0.000 0.249 314 V C 2.375 178.496 176.094 0.044 0.000 1.059 314 V CA 1.736 64.071 62.300 0.059 0.000 1.051 314 V CB -0.566 31.249 31.823 -0.015 0.000 0.658 314 V HN 0.376 nan 8.190 nan 0.000 0.455 315 Q N -0.387 119.427 119.800 0.024 0.000 2.002 315 Q HA -0.342 4.000 4.340 0.003 0.000 0.204 315 Q C 2.401 178.420 176.000 0.032 0.000 0.988 315 Q CA 2.444 58.255 55.803 0.012 0.000 0.843 315 Q CB -0.227 28.505 28.738 -0.011 0.000 0.908 315 Q HN 0.721 nan 8.270 nan 0.000 0.420 316 Q N 0.637 120.461 119.800 0.040 0.000 2.084 316 Q HA -0.209 4.133 4.340 0.003 0.000 0.202 316 Q C 1.918 177.982 176.000 0.107 0.000 0.978 316 Q CA 1.719 57.558 55.803 0.060 0.000 0.844 316 Q CB 0.017 28.793 28.738 0.063 0.000 0.898 316 Q HN 0.344 nan 8.270 nan 0.000 0.426 317 Q N -0.357 119.536 119.800 0.154 0.000 2.124 317 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 317 Q C 1.899 178.023 176.000 0.208 0.000 0.977 317 Q CA 1.148 57.096 55.803 0.241 0.000 0.850 317 Q CB -0.121 28.829 28.738 0.352 0.000 0.901 317 Q HN 0.447 nan 8.270 nan 0.000 0.429 318 N N 0.203 118.991 118.700 0.148 0.000 2.084 318 N HA -0.094 4.647 4.740 0.003 0.000 0.190 318 N C 1.829 177.411 175.510 0.120 0.000 1.030 318 N CA 1.369 54.506 53.050 0.146 0.000 0.849 318 N CB -0.188 38.340 38.487 0.068 0.000 1.012 318 N HN 0.069 nan 8.380 nan 0.000 0.423 319 S N 0.088 115.819 115.700 0.050 0.000 2.344 319 S HA -0.107 4.365 4.470 0.003 0.000 0.217 319 S C 2.061 176.620 174.600 -0.070 0.000 1.033 319 S CA 1.774 59.963 58.200 -0.018 0.000 1.017 319 S CB -0.891 62.274 63.200 -0.059 0.000 0.941 319 S HN 0.406 nan 8.310 nan 0.000 0.430 320 T N 2.885 117.420 114.554 -0.032 0.000 2.653 320 T HA -0.219 4.133 4.350 0.003 0.000 0.268 320 T C 2.080 176.562 174.700 -0.363 0.000 1.035 320 T CA 1.521 63.600 62.100 -0.034 0.000 1.154 320 T CB -0.836 68.071 68.868 0.065 0.000 0.862 320 T HN 0.483 nan 8.240 nan 0.000 0.441 321 A N 1.660 124.294 122.820 -0.310 0.000 1.849 321 A HA -0.111 4.210 4.320 0.003 0.000 0.217 321 A C 2.251 179.455 177.584 -0.633 0.000 1.202 321 A CA 1.777 53.540 52.037 -0.456 0.000 0.629 321 A CB -1.123 17.907 19.000 0.051 0.000 0.834 321 A HN 0.368 nan 8.150 nan 0.000 0.447 322 L N 0.006 121.039 121.223 -0.316 0.000 1.956 322 L HA -0.223 4.118 4.340 0.003 0.000 0.216 322 L C 2.590 179.329 176.870 -0.218 0.000 1.073 322 L CA 2.351 57.082 54.840 -0.182 0.000 0.762 322 L CB -1.096 41.066 42.059 0.171 0.000 0.889 322 L HN 0.439 nan 8.230 nan 0.000 0.433 323 R N -1.434 118.963 120.500 -0.171 0.000 2.115 323 R HA -0.225 4.117 4.340 0.003 0.000 0.239 323 R C 2.123 178.372 176.300 -0.085 0.000 1.133 323 R CA 1.877 57.890 56.100 -0.145 0.000 0.935 323 R CB -0.580 29.539 30.300 -0.301 0.000 0.853 323 R HN 0.382 nan 8.270 nan 0.000 0.433 324 M N 0.125 119.664 119.600 -0.102 0.000 2.213 324 M HA -0.103 4.379 4.480 0.003 0.000 0.263 324 M C 2.428 178.571 176.300 -0.262 0.000 1.062 324 M CA 1.396 56.572 55.300 -0.206 0.000 1.105 324 M CB -1.007 31.271 32.600 -0.535 0.000 1.385 324 M HN 0.236 nan 8.290 nan 0.000 0.417 325 A N 0.227 122.841 122.820 -0.342 0.000 1.865 325 A HA -0.210 4.112 4.320 0.003 0.000 0.217 325 A C 2.081 179.560 177.584 -0.175 0.000 1.191 325 A CA 1.986 53.846 52.037 -0.294 0.000 0.623 325 A CB -0.742 17.957 19.000 -0.501 0.000 0.826 325 A HN 0.535 nan 8.150 nan 0.000 0.444 326 E N -0.308 119.805 120.200 -0.144 0.000 2.023 326 E HA -0.184 4.168 4.350 0.003 0.000 0.196 326 E C 1.952 178.499 176.600 -0.089 0.000 1.003 326 E CA 1.414 57.756 56.400 -0.097 0.000 0.809 326 E CB -0.354 29.301 29.700 -0.075 0.000 0.755 326 E HN 0.646 nan 8.360 nan 0.000 0.449 327 I N 1.040 121.564 120.570 -0.075 0.000 2.143 327 I HA -0.366 3.805 4.170 0.003 0.000 0.245 327 I C 2.475 178.544 176.117 -0.080 0.000 1.068 327 I CA 1.310 62.577 61.300 -0.055 0.000 1.326 327 I CB -0.392 37.588 38.000 -0.035 0.000 1.028 327 I HN 0.199 nan 8.210 nan 0.000 0.412 328 L N 0.141 121.267 121.223 -0.162 0.000 2.046 328 L HA -0.244 4.097 4.340 0.003 0.000 0.208 328 L C 2.609 179.391 176.870 -0.147 0.000 1.077 328 L CA 1.478 56.176 54.840 -0.237 0.000 0.747 328 L CB -0.598 41.187 42.059 -0.457 0.000 0.896 328 L HN 0.320 nan 8.230 nan 0.000 0.432 329 E N 0.100 120.223 120.200 -0.129 0.000 2.171 329 E HA -0.264 4.087 4.350 0.003 0.000 0.197 329 E C 2.031 178.582 176.600 -0.081 0.000 0.997 329 E CA 1.304 57.638 56.400 -0.111 0.000 0.810 329 E CB 0.056 29.686 29.700 -0.117 0.000 0.738 329 E HN 0.503 nan 8.360 nan 0.000 0.467 330 A N 0.201 122.984 122.820 -0.060 0.000 2.081 330 A HA -0.057 4.265 4.320 0.003 0.000 0.214 330 A C 1.038 178.601 177.584 -0.035 0.000 1.158 330 A CA 0.012 52.018 52.037 -0.051 0.000 0.724 330 A CB -0.291 18.677 19.000 -0.053 0.000 0.826 330 A HN 0.329 nan 8.150 nan 0.000 0.463 331 H N 1.305 120.308 119.070 -0.112 0.000 2.928 331 H HA 0.055 4.612 4.556 0.002 0.000 0.338 331 H C -1.416 173.855 175.328 -0.096 0.000 1.047 331 H CA -0.970 55.013 56.048 -0.109 0.000 1.435 331 H CB 1.165 30.838 29.762 -0.148 0.000 1.428 331 H HN 0.131 nan 8.280 nan 0.000 0.590 332 P HA -0.156 nan 4.420 nan 0.000 0.211 332 P C 1.006 178.375 177.300 0.114 0.000 1.179 332 P CA 1.382 64.471 63.100 -0.019 0.000 0.910 332 P CB 0.294 31.931 31.700 -0.105 0.000 0.785 333 K N -0.614 119.941 120.400 0.258 0.000 2.444 333 K HA -0.043 4.279 4.320 0.003 0.000 0.200 333 K C 0.413 177.034 176.600 0.034 0.000 1.045 333 K CA 0.453 56.824 56.287 0.141 0.000 0.934 333 K CB -0.541 32.037 32.500 0.130 0.000 0.756 333 K HN 0.071 nan 8.250 nan 0.000 0.477 334 V N 1.048 120.991 119.914 0.048 0.000 2.383 334 V HA 0.153 4.275 4.120 0.003 0.000 0.275 334 V C 1.106 177.220 176.094 0.033 0.000 1.036 334 V CA -0.439 61.854 62.300 -0.012 0.000 0.889 334 V CB 1.426 33.181 31.823 -0.113 0.000 0.985 334 V HN 0.143 nan 8.190 nan 0.000 0.459 335 R N 2.496 123.042 120.500 0.077 0.000 2.051 335 R HA 0.056 4.397 4.340 0.003 0.000 0.225 335 R C 0.681 177.026 176.300 0.075 0.000 1.155 335 R CA 0.830 56.978 56.100 0.079 0.000 0.945 335 R CB 0.161 30.529 30.300 0.113 0.000 0.840 335 R HN 0.781 nan 8.270 nan 0.000 0.432 336 H N -0.839 118.238 119.070 0.013 0.000 2.895 336 H HA 0.453 5.010 4.556 0.003 0.000 0.373 336 H C -1.726 173.546 175.328 -0.093 0.000 1.174 336 H CA -0.756 55.229 56.048 -0.105 0.000 1.144 336 H CB 2.063 31.704 29.762 -0.202 0.000 1.793 336 H HN -0.030 nan 8.280 nan 0.000 0.551 337 V N 4.755 124.657 119.914 -0.020 0.000 2.623 337 V HA 0.234 4.355 4.120 0.003 0.000 0.304 337 V C -1.233 174.906 176.094 0.077 0.000 1.054 337 V CA -0.677 61.697 62.300 0.123 0.000 0.882 337 V CB 1.394 33.240 31.823 0.039 0.000 1.002 337 V HN 0.573 nan 8.190 nan 0.000 0.424 338 Y N 4.732 125.294 120.300 0.437 0.000 2.335 338 Y HA 0.740 5.292 4.550 0.003 0.000 0.339 338 Y C -0.527 175.645 175.900 0.453 0.000 0.987 338 Y CA -0.761 57.568 58.100 0.382 0.000 1.140 338 Y CB 1.292 39.949 38.460 0.328 0.000 1.173 338 Y HN 0.637 nan 8.280 nan 0.000 0.486 339 Y N 5.005 125.552 120.300 0.412 0.000 2.294 339 Y HA 0.262 4.814 4.550 0.003 0.000 0.316 339 Y C -2.559 173.387 175.900 0.077 0.000 1.265 339 Y CA -2.716 55.525 58.100 0.235 0.000 1.149 339 Y CB 1.989 40.523 38.460 0.123 0.000 1.293 339 Y HN 0.267 nan 8.280 nan 0.000 0.416 340 P HA -0.057 nan 4.420 nan 0.000 0.221 340 P C 1.365 177.949 177.300 -1.193 0.000 1.145 340 P CA 2.160 64.690 63.100 -0.949 0.000 0.795 340 P CB 0.313 31.623 31.700 -0.649 0.000 0.775 341 G N -0.212 107.721 108.800 -1.445 0.000 2.402 341 G HA2 -0.109 3.852 3.960 0.003 0.000 0.216 341 G HA3 -0.109 3.852 3.960 0.003 0.000 0.216 341 G C 0.633 175.024 174.900 -0.849 0.000 1.162 341 G CA 0.085 44.331 45.100 -1.423 0.000 0.777 341 G HN 0.188 nan 8.290 nan 0.000 0.539 342 L N 0.564 121.559 121.223 -0.381 0.000 2.499 342 L HA 0.007 4.349 4.340 0.003 0.000 0.281 342 L C 1.754 178.246 176.870 -0.630 0.000 1.234 342 L CA -0.098 54.548 54.840 -0.323 0.000 0.839 342 L CB 0.423 42.435 42.059 -0.078 0.000 1.104 342 L HN 0.220 nan 8.230 nan 0.000 0.500 343 Q N 0.710 120.290 119.800 -0.367 0.000 2.378 343 Q HA -0.067 4.275 4.340 0.003 0.000 0.205 343 Q C 1.954 177.960 176.000 0.010 0.000 0.954 343 Q CA 1.174 56.894 55.803 -0.139 0.000 0.901 343 Q CB 0.241 28.984 28.738 0.008 0.000 0.981 343 Q HN 0.851 nan 8.270 nan 0.000 0.483 344 S N -0.808 114.866 115.700 -0.043 0.000 2.496 344 S HA -0.040 4.432 4.470 0.003 0.000 0.224 344 S C 0.892 175.529 174.600 0.061 0.000 0.996 344 S CA -0.136 58.059 58.200 -0.009 0.000 0.927 344 S CB -0.284 62.857 63.200 -0.099 0.000 0.774 344 S HN 0.302 nan 8.310 nan 0.000 0.524 345 H N 4.113 123.178 119.070 -0.009 0.000 3.046 345 H HA 0.138 4.695 4.556 0.003 0.000 0.303 345 H C -1.765 173.627 175.328 0.106 0.000 1.002 345 H CA -1.320 54.759 56.048 0.051 0.000 1.460 345 H CB 0.913 30.666 29.762 -0.015 0.000 1.493 345 H HN 0.028 nan 8.280 nan 0.000 0.559 346 P HA -0.209 nan 4.420 nan 0.000 0.219 346 P C 0.280 177.762 177.300 0.304 0.000 1.151 346 P CA 1.658 64.851 63.100 0.155 0.000 0.850 346 P CB 0.294 32.011 31.700 0.029 0.000 0.784 347 E N -2.616 117.822 120.200 0.396 0.000 2.989 347 E HA 0.050 4.402 4.350 0.003 0.000 0.207 347 E C 0.821 177.328 176.600 -0.155 0.000 0.989 347 E CA -0.342 56.033 56.400 -0.041 0.000 1.186 347 E CB -0.790 28.885 29.700 -0.041 0.000 1.141 347 E HN 0.330 nan 8.360 nan 0.000 0.454 348 H N 2.907 121.969 119.070 -0.013 0.000 2.422 348 H HA -0.169 4.389 4.556 0.003 0.000 0.298 348 H C 1.939 177.210 175.328 -0.095 0.000 1.098 348 H CA 2.447 58.424 56.048 -0.118 0.000 1.315 348 H CB -0.046 29.705 29.762 -0.017 0.000 1.382 348 H HN 0.429 nan 8.280 nan 0.000 0.523 349 H N -0.931 118.059 119.070 -0.134 0.000 2.389 349 H HA -0.056 4.502 4.556 0.003 0.000 0.299 349 H C 2.377 177.656 175.328 -0.081 0.000 1.081 349 H CA 1.370 57.307 56.048 -0.184 0.000 1.345 349 H CB -0.769 28.937 29.762 -0.094 0.000 1.393 349 H HN 0.424 nan 8.280 nan 0.000 0.520 350 I N 1.410 121.658 120.570 -0.536 0.000 2.353 350 I HA -0.151 4.020 4.170 0.003 0.000 0.248 350 I C 2.975 179.026 176.117 -0.109 0.000 1.119 350 I CA 0.904 62.054 61.300 -0.250 0.000 1.417 350 I CB -0.278 37.557 38.000 -0.276 0.000 1.078 350 I HN 0.319 nan 8.210 nan 0.000 0.421 351 A N 0.535 123.295 122.820 -0.099 0.000 1.877 351 A HA -0.260 4.062 4.320 0.003 0.000 0.216 351 A C 2.368 180.100 177.584 0.246 0.000 1.186 351 A CA 1.764 53.854 52.037 0.088 0.000 0.620 351 A CB -0.527 18.507 19.000 0.056 0.000 0.822 351 A HN 0.279 nan 8.150 nan 0.000 0.443 352 K N -0.399 120.102 120.400 0.168 0.000 2.103 352 K HA -0.181 4.141 4.320 0.003 0.000 0.207 352 K C 2.212 178.849 176.600 0.061 0.000 1.048 352 K CA 1.638 58.020 56.287 0.157 0.000 0.930 352 K CB -0.089 32.357 32.500 -0.089 0.000 0.716 352 K HN 0.443 nan 8.250 nan 0.000 0.444 353 K N 0.906 121.316 120.400 0.016 0.000 2.167 353 K HA -0.149 4.173 4.320 0.003 0.000 0.203 353 K C 1.478 178.077 176.600 -0.002 0.000 1.052 353 K CA 1.546 57.836 56.287 0.006 0.000 0.956 353 K CB 0.225 32.729 32.500 0.007 0.000 0.735 353 K HN 0.381 nan 8.250 nan 0.000 0.451 354 Q N -0.464 119.333 119.800 -0.006 0.000 2.149 354 Q HA 0.261 4.603 4.340 0.003 0.000 0.221 354 Q C -0.185 175.792 176.000 -0.038 0.000 0.807 354 Q CA -0.262 55.530 55.803 -0.018 0.000 1.000 354 Q CB 0.564 29.294 28.738 -0.014 0.000 1.157 354 Q HN 0.065 nan 8.270 nan 0.000 0.487 355 M N 1.147 120.711 119.600 -0.059 0.000 2.395 355 M HA 0.295 4.777 4.480 0.003 0.000 0.307 355 M C 0.196 176.334 176.300 -0.271 0.000 1.091 355 M CA -0.506 54.702 55.300 -0.155 0.000 0.919 355 M CB 2.357 34.851 32.600 -0.177 0.000 1.662 355 M HN 0.148 nan 8.290 nan 0.000 0.440 356 T N -1.728 112.666 114.554 -0.266 0.000 3.057 356 T HA 0.319 4.670 4.350 0.003 0.000 0.254 356 T C 0.608 175.047 174.700 -0.434 0.000 1.094 356 T CA 0.347 62.285 62.100 -0.271 0.000 1.088 356 T CB 0.143 68.920 68.868 -0.152 0.000 0.934 356 T HN 0.799 nan 8.240 nan 0.000 0.497 357 G N -0.381 108.103 108.800 -0.527 0.000 2.642 357 G HA2 0.564 4.526 3.960 0.003 0.000 0.293 357 G HA3 0.564 4.526 3.960 0.003 0.000 0.293 357 G C -0.877 173.584 174.900 -0.730 0.000 1.341 357 G CA -0.910 43.855 45.100 -0.557 0.000 0.916 357 G HN 0.105 nan 8.290 nan 0.000 0.474 358 F N 0.696 120.610 119.950 -0.059 0.000 2.654 358 F HA 0.500 5.028 4.527 0.002 0.000 0.303 358 F C 1.412 177.138 175.800 -0.124 0.000 1.099 358 F CA -0.139 57.733 58.000 -0.213 0.000 1.270 358 F CB 0.477 39.178 39.000 -0.499 0.000 1.024 358 F HN 1.019 nan 8.300 nan 0.000 0.548 359 G N 0.295 109.167 108.800 0.120 0.000 2.757 359 G HA2 0.063 4.025 3.960 0.003 0.000 0.638 359 G HA3 0.063 4.025 3.960 0.003 0.000 0.638 359 G C 0.686 175.832 174.900 0.411 0.000 1.344 359 G CA -0.489 44.719 45.100 0.181 0.000 0.855 359 G HN 0.558 nan 8.290 nan 0.000 0.537 360 G N -0.638 108.474 108.800 0.521 0.000 3.324 360 G HA2 0.702 4.663 3.960 0.003 0.000 0.251 360 G HA3 0.702 4.663 3.960 0.003 0.000 0.251 360 G C 0.525 175.854 174.900 0.716 0.000 1.072 360 G CA 1.339 46.822 45.100 0.639 0.000 0.787 360 G HN 1.916 nan 8.290 nan 0.000 0.537 361 A N 0.286 123.506 122.820 0.667 0.000 2.305 361 A HA 0.761 5.082 4.320 0.003 0.000 0.322 361 A C -0.990 176.920 177.584 0.544 0.000 1.187 361 A CA -0.422 51.933 52.037 0.529 0.000 0.825 361 A CB 1.781 21.019 19.000 0.397 0.000 1.164 361 A HN 0.325 nan 8.150 nan 0.000 0.498 362 V N 2.005 122.232 119.914 0.522 0.000 2.623 362 V HA 0.474 4.596 4.120 0.003 0.000 0.304 362 V C -0.113 176.279 176.094 0.497 0.000 1.054 362 V CA -0.471 62.148 62.300 0.532 0.000 0.882 362 V CB 1.977 34.123 31.823 0.539 0.000 1.002 362 V HN 0.887 nan 8.190 nan 0.000 0.424 363 S N 5.119 121.100 115.700 0.467 0.000 2.472 363 S HA 0.918 5.389 4.470 0.003 0.000 0.303 363 S C -0.777 174.214 174.600 0.651 0.000 1.099 363 S CA -0.478 57.941 58.200 0.366 0.000 1.077 363 S CB 1.173 64.468 63.200 0.158 0.000 1.031 363 S HN 0.684 nan 8.310 nan 0.000 0.487 364 F N -0.449 119.745 119.950 0.406 0.000 2.645 364 F HA 0.667 5.196 4.527 0.003 0.000 0.310 364 F C -0.971 175.011 175.800 0.303 0.000 1.102 364 F CA -1.183 57.032 58.000 0.358 0.000 0.952 364 F CB 1.089 40.212 39.000 0.205 0.000 1.326 364 F HN 0.371 nan 8.300 nan 0.000 0.456 365 E N 2.022 122.496 120.200 0.456 0.000 2.133 365 E HA 0.521 4.872 4.350 0.003 0.000 0.274 365 E C -0.952 175.811 176.600 0.271 0.000 0.930 365 E CA -1.116 55.459 56.400 0.293 0.000 0.770 365 E CB 2.669 32.531 29.700 0.270 0.000 1.104 365 E HN 0.472 nan 8.360 nan 0.000 0.403 366 V N 2.262 122.296 119.914 0.201 0.000 3.003 366 V HA -0.049 4.073 4.120 0.003 0.000 0.305 366 V C 0.655 176.799 176.094 0.084 0.000 1.078 366 V CA -0.096 62.271 62.300 0.112 0.000 1.083 366 V CB 1.166 33.022 31.823 0.055 0.000 1.039 366 V HN 0.773 nan 8.190 nan 0.000 0.481 367 D N 2.262 122.689 120.400 0.045 0.000 2.470 367 D HA 0.443 5.085 4.640 0.003 0.000 0.226 367 D C 0.212 176.542 176.300 0.050 0.000 1.196 367 D CA 0.801 54.831 54.000 0.050 0.000 0.979 367 D CB 0.197 41.020 40.800 0.039 0.000 1.059 367 D HN 0.767 nan 8.370 nan 0.000 0.515 368 G N 2.797 111.634 108.800 0.063 0.000 2.435 368 G HA2 0.167 4.128 3.960 0.003 0.000 0.228 368 G HA3 0.167 4.128 3.960 0.003 0.000 0.228 368 G C -1.443 173.500 174.900 0.072 0.000 1.198 368 G CA -0.434 44.704 45.100 0.064 0.000 0.948 368 G HN 0.425 nan 8.290 nan 0.000 0.487 369 D N -0.916 119.529 120.400 0.076 0.000 2.687 369 D HA 0.429 5.071 4.640 0.003 0.000 0.264 369 D C 1.583 177.939 176.300 0.093 0.000 1.091 369 D CA -0.829 53.220 54.000 0.081 0.000 1.123 369 D CB 0.645 41.488 40.800 0.072 0.000 1.407 369 D HN 0.442 nan 8.370 nan 0.000 0.591 370 L N -0.280 121.005 121.223 0.104 0.000 2.010 370 L HA -0.203 4.139 4.340 0.003 0.000 0.219 370 L C 1.952 178.877 176.870 0.092 0.000 1.077 370 L CA 1.728 56.638 54.840 0.117 0.000 0.773 370 L CB -0.637 41.524 42.059 0.169 0.000 0.892 370 L HN 0.462 nan 8.230 nan 0.000 0.436 371 L N -0.692 120.584 121.223 0.087 0.000 2.017 371 L HA -0.205 4.137 4.340 0.003 0.000 0.208 371 L C 2.550 179.464 176.870 0.074 0.000 1.073 371 L CA 2.104 56.987 54.840 0.070 0.000 0.745 371 L CB -1.332 40.767 42.059 0.066 0.000 0.894 371 L HN 0.341 nan 8.230 nan 0.000 0.432 372 T N -0.855 113.748 114.554 0.082 0.000 2.737 372 T HA -0.145 4.207 4.350 0.003 0.000 0.265 372 T C 1.826 176.604 174.700 0.131 0.000 1.038 372 T CA 1.853 64.009 62.100 0.093 0.000 1.144 372 T CB -0.158 68.759 68.868 0.081 0.000 0.866 372 T HN 0.345 nan 8.240 nan 0.000 0.434 373 T N 2.230 116.865 114.554 0.135 0.000 2.699 373 T HA -0.123 4.229 4.350 0.003 0.000 0.268 373 T C 2.347 177.166 174.700 0.199 0.000 1.036 373 T CA 1.288 63.504 62.100 0.192 0.000 1.147 373 T CB -0.635 68.323 68.868 0.149 0.000 0.862 373 T HN 0.430 nan 8.240 nan 0.000 0.446 374 A N 1.701 124.585 122.820 0.106 0.000 1.883 374 A HA -0.174 4.148 4.320 0.003 0.000 0.217 374 A C 2.236 179.851 177.584 0.052 0.000 1.186 374 A CA 1.993 54.057 52.037 0.045 0.000 0.624 374 A CB -0.629 18.378 19.000 0.010 0.000 0.822 374 A HN 0.456 nan 8.150 nan 0.000 0.444 375 K N -1.476 118.976 120.400 0.086 0.000 2.152 375 K HA -0.199 4.123 4.320 0.003 0.000 0.206 375 K C 1.764 178.444 176.600 0.133 0.000 1.048 375 K CA 1.735 58.075 56.287 0.087 0.000 0.933 375 K CB -0.317 32.239 32.500 0.093 0.000 0.721 375 K HN 0.488 nan 8.250 nan 0.000 0.447 376 F N 1.253 121.225 119.950 0.037 0.000 2.060 376 F HA -0.182 4.347 4.527 0.002 0.000 0.295 376 F C 2.005 177.837 175.800 0.054 0.000 1.120 376 F CA 1.667 59.700 58.000 0.054 0.000 1.205 376 F CB -1.043 38.007 39.000 0.085 0.000 0.986 376 F HN -0.124 nan 8.300 nan 0.000 0.470 377 V N 0.187 119.847 119.914 -0.423 0.000 2.469 377 V HA -0.232 3.890 4.120 0.003 0.000 0.251 377 V C 1.810 177.731 176.094 -0.287 0.000 1.064 377 V CA 2.683 64.667 62.300 -0.526 0.000 1.066 377 V CB -0.933 30.713 31.823 -0.294 0.000 0.667 377 V HN 0.334 nan 8.190 nan 0.000 0.461 378 D N 0.708 121.016 120.400 -0.152 0.000 2.269 378 D HA 0.089 4.730 4.640 0.003 0.000 0.208 378 D C 2.148 178.398 176.300 -0.084 0.000 0.963 378 D CA 1.486 55.428 54.000 -0.097 0.000 0.864 378 D CB -0.152 40.619 40.800 -0.048 0.000 0.936 378 D HN 0.639 nan 8.370 nan 0.000 0.505 379 A N 0.039 122.811 122.820 -0.080 0.000 2.016 379 A HA 0.075 4.396 4.320 0.003 0.000 0.217 379 A C 1.124 178.672 177.584 -0.059 0.000 1.162 379 A CA 0.084 52.102 52.037 -0.032 0.000 0.662 379 A CB -0.351 18.680 19.000 0.052 0.000 0.812 379 A HN 0.158 nan 8.150 nan 0.000 0.450 380 L N -0.169 120.968 121.223 -0.143 0.000 2.499 380 L HA 0.031 4.373 4.340 0.003 0.000 0.281 380 L C 1.295 178.108 176.870 -0.094 0.000 1.234 380 L CA 0.129 54.900 54.840 -0.115 0.000 0.839 380 L CB 0.335 42.287 42.059 -0.178 0.000 1.104 380 L HN 0.245 nan 8.230 nan 0.000 0.500 381 K N 1.911 122.268 120.400 -0.071 0.000 2.464 381 K HA 0.270 4.591 4.320 0.003 0.000 0.206 381 K C 1.393 177.918 176.600 -0.126 0.000 1.186 381 K CA 0.244 56.480 56.287 -0.085 0.000 0.990 381 K CB 0.881 33.350 32.500 -0.053 0.000 1.003 381 K HN 0.550 nan 8.250 nan 0.000 0.562 382 I N 2.074 122.574 120.570 -0.117 0.000 2.729 382 I HA 0.032 4.204 4.170 0.003 0.000 0.256 382 I C -1.499 174.450 176.117 -0.280 0.000 1.115 382 I CA -0.292 60.913 61.300 -0.157 0.000 1.446 382 I CB -0.732 37.234 38.000 -0.057 0.000 1.176 382 I HN -0.048 nan 8.210 nan 0.000 0.446 383 P HA 0.045 nan 4.420 nan 0.000 0.274 383 P C -1.385 175.698 177.300 -0.362 0.000 1.237 383 P CA 0.291 63.196 63.100 -0.326 0.000 0.793 383 P CB 0.464 31.911 31.700 -0.421 0.000 0.977 384 Y N 0.111 120.305 120.300 -0.177 0.000 2.310 384 Y HA 0.307 4.859 4.550 0.003 0.000 0.326 384 Y C 1.056 176.847 175.900 -0.181 0.000 1.151 384 Y CA -0.456 57.554 58.100 -0.149 0.000 1.195 384 Y CB 0.653 39.041 38.460 -0.119 0.000 1.210 384 Y HN 0.128 nan 8.280 nan 0.000 0.483 385 I N 3.965 124.541 120.570 0.009 0.000 2.329 385 I HA 0.483 4.655 4.170 0.003 0.000 0.295 385 I C 0.151 176.238 176.117 -0.049 0.000 1.109 385 I CA 0.154 61.411 61.300 -0.072 0.000 1.297 385 I CB -0.475 37.474 38.000 -0.086 0.000 1.433 385 I HN 0.687 nan 8.210 nan 0.000 0.509 386 A N 8.163 130.944 122.820 -0.065 0.000 2.540 386 A HA 0.805 5.127 4.320 0.003 0.000 0.291 386 A C -2.925 174.625 177.584 -0.057 0.000 1.083 386 A CA -1.002 50.997 52.037 -0.065 0.000 0.650 386 A CB 1.242 20.199 19.000 -0.071 0.000 1.292 386 A HN 0.363 nan 8.150 nan 0.000 0.435 387 P HA 0.615 nan 4.420 nan 0.000 0.293 387 P C 0.258 177.541 177.300 -0.028 0.000 1.304 387 P CA 0.573 63.661 63.100 -0.020 0.000 0.767 387 P CB 0.969 32.654 31.700 -0.025 0.000 1.247 388 S N -1.987 113.713 115.700 -0.000 0.000 3.914 388 S HA 0.026 4.497 4.470 0.003 0.000 0.674 388 S C -0.886 173.702 174.600 -0.021 0.000 1.528 388 S CA 0.497 58.613 58.200 -0.141 0.000 1.636 388 S CB -1.476 61.591 63.200 -0.221 0.000 0.356 388 S HN 0.674 nan 8.310 nan 0.000 1.280 389 F N -2.491 117.340 119.950 -0.199 0.000 2.900 389 F HA 0.665 5.193 4.527 0.002 0.000 0.321 389 F C 0.910 176.416 175.800 -0.490 0.000 1.160 389 F CA 0.043 57.889 58.000 -0.256 0.000 0.890 389 F CB 0.643 39.546 39.000 -0.162 0.000 1.334 389 F HN 1.827 nan 8.300 nan 0.000 0.459 390 G N -0.592 107.974 108.800 -0.390 0.000 2.175 390 G HA2 0.235 4.197 3.960 0.003 0.000 0.244 390 G HA3 0.235 4.197 3.960 0.003 0.000 0.244 390 G C 0.200 174.786 174.900 -0.523 0.000 0.982 390 G CA 0.005 44.408 45.100 -1.162 0.000 0.641 390 G HN 1.735 nan 8.290 nan 0.000 0.527 391 G N -1.677 106.962 108.800 -0.268 0.000 2.491 391 G HA2 0.473 4.434 3.960 0.003 0.000 0.327 391 G HA3 0.473 4.434 3.960 0.003 0.000 0.327 391 G C 1.233 176.076 174.900 -0.095 0.000 1.189 391 G CA 0.352 45.348 45.100 -0.174 0.000 0.956 391 G HN 0.633 nan 8.290 nan 0.000 0.491 392 C N -0.530 118.685 119.300 -0.142 0.000 2.403 392 C HA -0.019 4.442 4.460 0.003 0.000 0.279 392 C C 1.203 176.195 174.990 0.004 0.000 1.269 392 C CA 0.616 59.588 59.018 -0.077 0.000 1.774 392 C CB -1.018 26.637 27.740 -0.140 0.000 1.993 392 C HN 0.638 nan 8.230 nan 0.000 0.496 393 E N 1.000 121.209 120.200 0.016 0.000 2.259 393 E HA 0.308 4.659 4.350 0.003 0.000 0.281 393 E C 0.031 176.655 176.600 0.041 0.000 1.027 393 E CA 0.118 56.557 56.400 0.064 0.000 0.838 393 E CB 0.690 30.492 29.700 0.171 0.000 1.066 393 E HN 0.238 nan 8.360 nan 0.000 0.401 394 S N 2.275 117.981 115.700 0.010 0.000 2.576 394 S HA 0.407 4.879 4.470 0.003 0.000 0.276 394 S C 0.142 174.643 174.600 -0.166 0.000 1.339 394 S CA -0.322 57.845 58.200 -0.055 0.000 1.039 394 S CB 0.255 63.451 63.200 -0.006 0.000 0.902 394 S HN 0.330 nan 8.310 nan 0.000 0.516 395 I N 1.717 122.101 120.570 -0.309 0.000 2.686 395 I HA 0.472 4.644 4.170 0.003 0.000 0.295 395 I C -0.963 174.816 176.117 -0.564 0.000 1.114 395 I CA -0.915 60.204 61.300 -0.302 0.000 1.038 395 I CB 2.128 40.057 38.000 -0.117 0.000 1.238 395 I HN 0.306 nan 8.210 nan 0.000 0.420 396 V N 1.845 121.474 119.914 -0.476 0.000 2.914 396 V HA 0.819 4.941 4.120 0.003 0.000 0.314 396 V C -1.145 174.804 176.094 -0.242 0.000 1.084 396 V CA -0.516 61.501 62.300 -0.472 0.000 0.963 396 V CB 2.167 33.697 31.823 -0.487 0.000 1.025 396 V HN 0.883 nan 8.190 nan 0.000 0.432 397 D N 1.626 121.916 120.400 -0.182 0.000 2.685 397 D HA 0.185 4.827 4.640 0.003 0.000 0.236 397 D C -1.399 174.846 176.300 -0.092 0.000 1.233 397 D CA -0.577 53.353 54.000 -0.117 0.000 0.760 397 D CB 2.279 43.034 40.800 -0.075 0.000 1.410 397 D HN 0.553 nan 8.370 nan 0.000 0.439 398 Q N 1.603 121.360 119.800 -0.071 0.000 2.509 398 Q HA 0.322 4.663 4.340 0.003 0.000 0.236 398 Q C -1.792 174.213 176.000 0.008 0.000 1.073 398 Q CA -1.995 53.784 55.803 -0.039 0.000 0.867 398 Q CB 1.628 30.344 28.738 -0.037 0.000 1.181 398 Q HN 0.210 nan 8.270 nan 0.000 0.526 399 P HA -0.307 nan 4.420 nan 0.000 0.219 399 P C 0.668 178.126 177.300 0.263 0.000 1.149 399 P CA 1.629 64.799 63.100 0.117 0.000 0.835 399 P CB 0.317 32.046 31.700 0.048 0.000 0.778 400 A N -1.210 121.721 122.820 0.184 0.000 1.873 400 A HA -0.153 4.168 4.320 0.003 0.000 0.215 400 A C 2.200 180.019 177.584 0.391 0.000 1.186 400 A CA 1.468 53.673 52.037 0.279 0.000 0.616 400 A CB -1.312 17.820 19.000 0.220 0.000 0.823 400 A HN 0.144 nan 8.150 nan 0.000 0.442 401 I N -1.366 119.308 120.570 0.174 0.000 2.400 401 I HA -0.114 4.057 4.170 0.003 0.000 0.248 401 I C 2.453 178.539 176.117 -0.051 0.000 1.109 401 I CA 0.737 61.988 61.300 -0.082 0.000 1.425 401 I CB -0.218 37.527 38.000 -0.424 0.000 1.094 401 I HN 0.236 nan 8.210 nan 0.000 0.425 402 M N 0.008 119.597 119.600 -0.019 0.000 2.476 402 M HA -0.037 4.445 4.480 0.003 0.000 0.262 402 M C 1.130 177.417 176.300 -0.021 0.000 1.079 402 M CA 1.354 56.634 55.300 -0.033 0.000 1.104 402 M CB -0.302 32.276 32.600 -0.037 0.000 1.409 402 M HN 0.170 nan 8.290 nan 0.000 0.467 403 S N -2.682 113.025 115.700 0.012 0.000 2.800 403 S HA 0.181 4.653 4.470 0.003 0.000 0.266 403 S C 0.257 174.568 174.600 -0.482 0.000 1.029 403 S CA -0.477 57.587 58.200 -0.226 0.000 1.302 403 S CB 0.268 63.261 63.200 -0.346 0.000 1.212 403 S HN 0.400 nan 8.310 nan 0.000 0.683 404 Y N -0.937 119.432 120.300 0.115 0.000 2.728 404 Y HA 0.350 4.902 4.550 0.003 0.000 0.256 404 Y C 1.100 177.107 175.900 0.178 0.000 1.112 404 Y CA -1.235 56.934 58.100 0.115 0.000 1.240 404 Y CB 0.059 38.575 38.460 0.093 0.000 1.337 404 Y HN 0.381 nan 8.280 nan 0.000 0.559 405 W N 3.058 124.413 121.300 0.091 0.000 2.387 405 W HA -0.204 4.458 4.660 0.004 0.000 0.272 405 W C 1.369 177.915 176.519 0.044 0.000 1.224 405 W CA 2.105 59.486 57.345 0.060 0.000 1.210 405 W CB 0.209 29.686 29.460 0.028 0.000 1.125 405 W HN 0.372 nan 8.180 nan 0.000 0.572 406 D N 0.377 120.853 120.400 0.126 0.000 2.348 406 D HA -0.108 4.534 4.640 0.003 0.000 0.216 406 D C 0.761 177.049 176.300 -0.020 0.000 0.970 406 D CA 0.680 54.695 54.000 0.026 0.000 0.889 406 D CB -0.475 40.346 40.800 0.035 0.000 0.912 406 D HN 0.153 nan 8.370 nan 0.000 0.524 407 L N 1.004 122.232 121.223 0.007 0.000 2.358 407 L HA 0.250 4.591 4.340 0.003 0.000 0.268 407 L C 0.774 177.593 176.870 -0.084 0.000 1.032 407 L CA -1.063 53.778 54.840 0.002 0.000 0.805 407 L CB 1.658 43.776 42.059 0.099 0.000 1.253 407 L HN -0.078 nan 8.230 nan 0.000 0.452 408 S N -0.660 114.997 115.700 -0.071 0.000 2.584 408 S HA 0.073 4.544 4.470 0.003 0.000 0.273 408 S C 0.639 175.189 174.600 -0.083 0.000 1.311 408 S CA -0.554 57.584 58.200 -0.103 0.000 1.034 408 S CB 1.445 64.601 63.200 -0.073 0.000 0.939 408 S HN 0.727 nan 8.310 nan 0.000 0.513 409 Q N 2.420 122.158 119.800 -0.103 0.000 2.197 409 Q HA -0.224 4.117 4.340 0.003 0.000 0.211 409 Q C 1.686 177.665 176.000 -0.037 0.000 0.993 409 Q CA 2.489 58.255 55.803 -0.062 0.000 0.883 409 Q CB -0.619 28.086 28.738 -0.055 0.000 0.916 409 Q HN 0.856 nan 8.270 nan 0.000 0.418 410 S N 0.409 116.084 115.700 -0.041 0.000 2.387 410 S HA -0.094 4.378 4.470 0.003 0.000 0.226 410 S C 1.253 175.829 174.600 -0.039 0.000 1.026 410 S CA 1.028 59.206 58.200 -0.037 0.000 0.972 410 S CB -0.146 63.032 63.200 -0.038 0.000 0.814 410 S HN 0.450 nan 8.310 nan 0.000 0.477 411 D N 1.175 121.556 120.400 -0.031 0.000 2.194 411 D HA 0.064 4.706 4.640 0.003 0.000 0.204 411 D C 2.151 178.454 176.300 0.005 0.000 0.964 411 D CA 0.580 54.570 54.000 -0.017 0.000 0.846 411 D CB -0.101 40.701 40.800 0.003 0.000 0.962 411 D HN 0.296 nan 8.370 nan 0.000 0.490 412 R N 0.628 121.131 120.500 0.005 0.000 2.061 412 R HA 0.019 4.360 4.340 0.003 0.000 0.230 412 R C 2.214 178.493 176.300 -0.035 0.000 1.140 412 R CA 1.190 57.284 56.100 -0.010 0.000 0.940 412 R CB -0.381 29.921 30.300 0.004 0.000 0.839 412 R HN 0.055 nan 8.270 nan 0.000 0.429 413 A N 1.427 124.233 122.820 -0.022 0.000 2.076 413 A HA -0.187 4.134 4.320 0.003 0.000 0.220 413 A C 1.940 179.507 177.584 -0.029 0.000 1.160 413 A CA 1.248 53.276 52.037 -0.015 0.000 0.653 413 A CB -0.381 18.611 19.000 -0.013 0.000 0.801 413 A HN 0.229 nan 8.150 nan 0.000 0.455 414 K N -2.221 118.143 120.400 -0.059 0.000 2.519 414 K HA -0.122 4.200 4.320 0.003 0.000 0.196 414 K C -0.559 175.899 176.600 -0.237 0.000 1.041 414 K CA 0.822 57.015 56.287 -0.156 0.000 0.954 414 K CB -0.116 32.275 32.500 -0.183 0.000 0.774 414 K HN 0.480 nan 8.250 nan 0.000 0.480 415 Y N -0.703 119.577 120.300 -0.034 0.000 2.712 415 Y HA 0.216 4.767 4.550 0.003 0.000 0.287 415 Y C 0.638 176.528 175.900 -0.017 0.000 0.944 415 Y CA -0.444 57.642 58.100 -0.023 0.000 1.122 415 Y CB 0.911 39.363 38.460 -0.013 0.000 1.182 415 Y HN 0.169 nan 8.280 nan 0.000 0.632 416 G N 0.378 109.273 108.800 0.158 0.000 2.302 416 G HA2 -0.323 3.639 3.960 0.003 0.000 0.263 416 G HA3 -0.323 3.639 3.960 0.003 0.000 0.263 416 G C 0.257 175.281 174.900 0.206 0.000 0.995 416 G CA 0.447 45.634 45.100 0.145 0.000 0.622 416 G HN 0.234 nan 8.290 nan 0.000 0.538 417 I N 2.251 122.838 120.570 0.028 0.000 2.436 417 I HA 0.356 4.527 4.170 0.003 0.000 0.289 417 I C 0.690 176.804 176.117 -0.004 0.000 1.083 417 I CA 0.313 61.563 61.300 -0.084 0.000 1.372 417 I CB 0.301 38.022 38.000 -0.464 0.000 1.408 417 I HN 0.090 nan 8.210 nan 0.000 0.516 418 M N 4.945 124.580 119.600 0.058 0.000 2.598 418 M HA 0.319 4.801 4.480 0.003 0.000 0.317 418 M C 0.646 176.998 176.300 0.087 0.000 1.179 418 M CA -0.723 54.620 55.300 0.073 0.000 0.936 418 M CB 1.281 33.937 32.600 0.092 0.000 1.713 418 M HN 0.277 nan 8.290 nan 0.000 0.460 419 D N 0.496 120.957 120.400 0.102 0.000 2.351 419 D HA -0.065 4.576 4.640 0.003 0.000 0.216 419 D C 1.251 177.613 176.300 0.104 0.000 0.968 419 D CA 1.031 55.105 54.000 0.124 0.000 0.899 419 D CB -0.106 40.778 40.800 0.138 0.000 0.907 419 D HN 0.614 nan 8.370 nan 0.000 0.514 420 N N -0.424 118.335 118.700 0.099 0.000 2.220 420 N HA -0.035 4.707 4.740 0.003 0.000 0.182 420 N C 0.373 175.938 175.510 0.093 0.000 1.023 420 N CA -0.324 52.789 53.050 0.105 0.000 0.856 420 N CB 0.223 38.780 38.487 0.117 0.000 0.997 420 N HN 0.016 nan 8.380 nan 0.000 0.429 421 L N 2.350 123.629 121.223 0.093 0.000 2.640 421 L HA -0.010 4.331 4.340 0.003 0.000 0.280 421 L C -0.742 176.099 176.870 -0.049 0.000 1.229 421 L CA 0.753 55.625 54.840 0.053 0.000 0.919 421 L CB 0.301 42.388 42.059 0.046 0.000 1.168 421 L HN -0.196 nan 8.230 nan 0.000 0.496 422 V N 6.517 126.321 119.914 -0.184 0.000 2.680 422 V HA 0.593 4.715 4.120 0.003 0.000 0.309 422 V C -0.049 175.860 176.094 -0.308 0.000 1.052 422 V CA -0.883 61.240 62.300 -0.294 0.000 0.908 422 V CB 1.992 33.508 31.823 -0.512 0.000 1.001 422 V HN 0.713 nan 8.190 nan 0.000 0.431 423 R N 2.984 123.383 120.500 -0.169 0.000 2.360 423 R HA 0.458 4.800 4.340 0.003 0.000 0.318 423 R C -2.037 174.254 176.300 -0.015 0.000 0.950 423 R CA -0.452 55.608 56.100 -0.065 0.000 0.837 423 R CB 1.431 31.700 30.300 -0.052 0.000 1.165 423 R HN 0.590 nan 8.270 nan 0.000 0.458 424 F N 1.930 121.855 119.950 -0.041 0.000 2.426 424 F HA 0.280 4.808 4.527 0.002 0.000 0.348 424 F C -0.077 175.640 175.800 -0.138 0.000 1.124 424 F CA -0.290 57.635 58.000 -0.124 0.000 1.008 424 F CB 1.862 40.790 39.000 -0.120 0.000 1.139 424 F HN 0.283 nan 8.300 nan 0.000 0.452 425 S N 6.589 122.215 115.700 -0.123 0.000 2.423 425 S HA 0.457 4.929 4.470 0.003 0.000 0.317 425 S C -0.681 173.975 174.600 0.094 0.000 1.065 425 S CA -0.433 57.825 58.200 0.095 0.000 1.111 425 S CB -0.309 62.947 63.200 0.094 0.000 0.968 425 S HN 0.400 nan 8.310 nan 0.000 0.474 426 F N 3.835 124.065 119.950 0.466 0.000 2.467 426 F HA 0.402 4.930 4.527 0.002 0.000 0.362 426 F C 1.515 177.480 175.800 0.276 0.000 1.090 426 F CA 0.327 58.582 58.000 0.425 0.000 1.202 426 F CB 0.583 39.779 39.000 0.326 0.000 1.113 426 F HN 0.701 nan 8.300 nan 0.000 0.541 427 G N 1.732 110.745 108.800 0.354 0.000 2.580 427 G HA2 0.235 4.197 3.960 0.003 0.000 0.225 427 G HA3 0.235 4.197 3.960 0.003 0.000 0.225 427 G C 0.265 175.299 174.900 0.223 0.000 1.521 427 G CA -0.379 44.850 45.100 0.215 0.000 1.068 427 G HN 0.471 nan 8.290 nan 0.000 0.564 428 V N 0.140 120.139 119.914 0.143 0.000 3.253 428 V HA 0.204 4.326 4.120 0.003 0.000 0.320 428 V C 0.477 176.635 176.094 0.107 0.000 1.442 428 V CA 0.122 62.494 62.300 0.121 0.000 1.097 428 V CB -0.207 31.657 31.823 0.067 0.000 1.008 428 V HN 0.591 nan 8.190 nan 0.000 0.463 429 E N 0.528 120.798 120.200 0.117 0.000 2.435 429 E HA 0.094 4.446 4.350 0.003 0.000 0.256 429 E C -0.114 176.551 176.600 0.109 0.000 1.245 429 E CA 0.023 56.479 56.400 0.094 0.000 0.989 429 E CB 0.321 30.072 29.700 0.084 0.000 0.983 429 E HN 0.239 nan 8.360 nan 0.000 0.480 430 D N -0.136 120.316 120.400 0.086 0.000 2.424 430 D HA -0.017 4.625 4.640 0.003 0.000 0.244 430 D C 0.167 176.536 176.300 0.116 0.000 1.134 430 D CA 0.146 54.207 54.000 0.102 0.000 0.881 430 D CB 0.327 41.172 40.800 0.074 0.000 1.191 430 D HN 0.362 nan 8.370 nan 0.000 0.445 431 F N 2.742 122.706 119.950 0.022 0.000 2.120 431 F HA -0.251 4.278 4.527 0.003 0.000 0.300 431 F C 1.339 177.140 175.800 0.002 0.000 1.095 431 F CA 1.879 59.879 58.000 0.001 0.000 1.249 431 F CB -0.073 38.908 39.000 -0.032 0.000 0.995 431 F HN 0.445 nan 8.300 nan 0.000 0.480 432 D N 0.056 120.449 120.400 -0.011 0.000 2.078 432 D HA -0.212 4.430 4.640 0.003 0.000 0.193 432 D C 1.908 178.124 176.300 -0.140 0.000 0.990 432 D CA 1.602 55.541 54.000 -0.100 0.000 0.827 432 D CB -0.611 40.215 40.800 0.043 0.000 0.975 432 D HN 0.235 nan 8.370 nan 0.000 0.451 433 D N 0.159 120.526 120.400 -0.055 0.000 2.170 433 D HA -0.166 4.476 4.640 0.003 0.000 0.193 433 D C 2.135 178.399 176.300 -0.058 0.000 1.004 433 D CA 0.855 54.833 54.000 -0.037 0.000 0.860 433 D CB -0.202 40.596 40.800 -0.002 0.000 0.931 433 D HN 0.232 nan 8.370 nan 0.000 0.448 434 L N 0.434 121.602 121.223 -0.092 0.000 2.068 434 L HA -0.101 4.240 4.340 0.003 0.000 0.204 434 L C 2.539 179.309 176.870 -0.168 0.000 1.076 434 L CA 0.946 55.746 54.840 -0.067 0.000 0.753 434 L CB -0.298 41.770 42.059 0.016 0.000 0.910 434 L HN -0.075 nan 8.230 nan 0.000 0.439 435 K N 0.477 120.637 120.400 -0.400 0.000 2.032 435 K HA -0.235 4.087 4.320 0.003 0.000 0.209 435 K C 2.132 178.623 176.600 -0.181 0.000 1.048 435 K CA 1.554 57.601 56.287 -0.400 0.000 0.927 435 K CB -0.192 31.932 32.500 -0.625 0.000 0.712 435 K HN 0.252 nan 8.250 nan 0.000 0.441 436 A N 1.449 124.185 122.820 -0.139 0.000 1.873 436 A HA -0.272 4.049 4.320 0.003 0.000 0.218 436 A C 1.937 179.504 177.584 -0.027 0.000 1.193 436 A CA 2.333 54.333 52.037 -0.061 0.000 0.629 436 A CB -1.074 17.900 19.000 -0.044 0.000 0.826 436 A HN 0.618 nan 8.150 nan 0.000 0.447 437 D N -0.222 120.164 120.400 -0.023 0.000 2.092 437 D HA -0.142 4.500 4.640 0.003 0.000 0.193 437 D C 1.778 178.109 176.300 0.053 0.000 0.994 437 D CA 1.606 55.614 54.000 0.013 0.000 0.828 437 D CB -0.258 40.552 40.800 0.018 0.000 0.963 437 D HN 0.481 nan 8.370 nan 0.000 0.450 438 I N 0.019 120.615 120.570 0.044 0.000 2.286 438 I HA -0.246 3.926 4.170 0.003 0.000 0.248 438 I C 2.328 178.500 176.117 0.091 0.000 1.115 438 I CA 0.656 62.023 61.300 0.113 0.000 1.392 438 I CB -0.259 37.739 38.000 -0.003 0.000 1.065 438 I HN 0.139 nan 8.210 nan 0.000 0.418 439 L N 0.195 121.427 121.223 0.015 0.000 2.044 439 L HA -0.205 4.136 4.340 0.003 0.000 0.205 439 L C 2.754 179.663 176.870 0.064 0.000 1.075 439 L CA 1.140 55.994 54.840 0.024 0.000 0.747 439 L CB -0.900 41.175 42.059 0.027 0.000 0.903 439 L HN 0.349 nan 8.230 nan 0.000 0.435 440 Q N 1.130 120.966 119.800 0.059 0.000 2.152 440 Q HA -0.265 4.077 4.340 0.003 0.000 0.206 440 Q C 2.093 178.151 176.000 0.097 0.000 0.985 440 Q CA 2.330 58.171 55.803 0.063 0.000 0.863 440 Q CB -0.094 28.669 28.738 0.042 0.000 0.904 440 Q HN 0.495 nan 8.270 nan 0.000 0.422 441 A N 1.022 123.931 122.820 0.148 0.000 1.897 441 A HA -0.054 4.267 4.320 0.003 0.000 0.215 441 A C 2.284 180.047 177.584 0.298 0.000 1.181 441 A CA 0.984 53.167 52.037 0.243 0.000 0.620 441 A CB -0.670 18.517 19.000 0.312 0.000 0.821 441 A HN 0.421 nan 8.150 nan 0.000 0.443 442 L N -0.362 120.969 121.223 0.182 0.000 2.353 442 L HA -0.175 4.167 4.340 0.003 0.000 0.220 442 L C 1.568 178.463 176.870 0.042 0.000 1.133 442 L CA 0.974 55.780 54.840 -0.057 0.000 0.798 442 L CB -0.376 41.447 42.059 -0.394 0.000 0.922 442 L HN 0.314 nan 8.230 nan 0.000 0.445 443 D N -0.978 119.477 120.400 0.091 0.000 2.162 443 D HA -0.106 4.536 4.640 0.003 0.000 0.203 443 D C 2.330 178.676 176.300 0.076 0.000 0.967 443 D CA 1.303 55.355 54.000 0.087 0.000 0.840 443 D CB 0.035 40.880 40.800 0.075 0.000 0.972 443 D HN 0.240 nan 8.370 nan 0.000 0.482 444 S N 0.324 116.078 115.700 0.089 0.000 2.423 444 S HA -0.056 4.416 4.470 0.003 0.000 0.231 444 S C 1.403 176.052 174.600 0.082 0.000 1.014 444 S CA 0.226 58.475 58.200 0.081 0.000 0.965 444 S CB -0.053 63.202 63.200 0.091 0.000 0.785 444 S HN 0.204 nan 8.310 nan 0.000 0.495 445 I N 0.000 120.625 120.570 0.092 0.000 2.984 445 I HA 0.000 4.172 4.170 0.003 0.000 0.288 445 I CA 0.000 61.347 61.300 0.078 0.000 1.566 445 I CB 0.000 38.031 38.000 0.052 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494