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 2i65_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VQVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.283 176.300 -0.028 0.000 0.893 45 R CA 0.000 56.042 56.100 -0.096 0.000 0.921 45 R CB 0.000 30.005 30.300 -0.492 0.000 0.687 46 W N 0.260 121.558 121.300 -0.003 0.000 3.197 46 W HA 0.482 5.138 4.660 -0.006 0.000 0.274 46 W C 0.035 176.548 176.519 -0.010 0.000 1.297 46 W CA -0.630 56.713 57.345 -0.003 0.000 1.662 46 W CB 0.284 29.741 29.460 -0.004 0.000 1.106 46 W HN 0.052 nan 8.180 nan 0.000 0.663 47 R N 2.746 122.949 120.500 -0.496 0.000 2.207 47 R HA 0.246 4.583 4.340 -0.006 0.000 0.334 47 R C -0.051 176.120 176.300 -0.214 0.000 1.013 47 R CA -0.381 55.519 56.100 -0.332 0.000 0.858 47 R CB 1.087 31.086 30.300 -0.501 0.000 1.094 47 R HN 0.198 nan 8.270 nan 0.000 0.457 48 Q N 0.556 120.287 119.800 -0.116 0.000 2.227 48 Q HA 0.173 4.510 4.340 -0.006 0.000 0.245 48 Q C 0.577 176.456 176.000 -0.201 0.000 0.926 48 Q CA -0.297 55.439 55.803 -0.112 0.000 0.895 48 Q CB 1.625 30.347 28.738 -0.026 0.000 1.230 48 Q HN 0.511 nan 8.270 nan 0.000 0.450 49 T N 0.122 114.484 114.554 -0.320 0.000 2.937 49 T HA 0.003 4.350 4.350 -0.006 0.000 0.260 49 T C -0.188 174.058 174.700 -0.757 0.000 1.051 49 T CA 0.850 62.536 62.100 -0.691 0.000 1.141 49 T CB 0.097 68.339 68.868 -1.044 0.000 0.879 49 T HN 0.451 nan 8.240 nan 0.000 0.459 50 W N -0.071 121.216 121.300 -0.022 0.000 2.736 50 W HA 0.522 5.176 4.660 -0.011 0.000 0.355 50 W C 1.157 177.668 176.519 -0.013 0.000 1.102 50 W CA -0.966 56.369 57.345 -0.017 0.000 1.164 50 W CB 1.218 30.664 29.460 -0.024 0.000 1.422 50 W HN -0.274 nan 8.180 nan 0.000 0.572 51 S N 0.278 116.143 115.700 0.274 0.000 2.458 51 S HA 0.102 4.569 4.470 -0.006 0.000 0.223 51 S C 0.808 175.470 174.600 0.104 0.000 1.019 51 S CA 0.424 58.705 58.200 0.135 0.000 0.937 51 S CB -0.229 63.026 63.200 0.092 0.000 0.788 51 S HN 0.567 nan 8.310 nan 0.000 0.511 52 G N 2.145 111.014 108.800 0.115 0.000 2.528 52 G HA2 0.492 4.448 3.960 -0.006 0.000 0.289 52 G HA3 0.492 4.448 3.960 -0.006 0.000 0.289 52 G C -3.024 171.913 174.900 0.062 0.000 1.192 52 G CA -1.490 43.645 45.100 0.058 0.000 0.921 52 G HN 0.068 nan 8.290 nan 0.000 0.512 53 P HA 0.187 nan 4.420 nan 0.000 0.269 53 P C 0.721 178.037 177.300 0.027 0.000 1.215 53 P CA 0.090 63.215 63.100 0.041 0.000 0.780 53 P CB 0.752 32.473 31.700 0.034 0.000 0.898 54 G N 1.021 109.853 108.800 0.054 0.000 2.588 54 G HA2 0.233 4.190 3.960 -0.006 0.000 0.278 54 G HA3 0.233 4.190 3.960 -0.006 0.000 0.278 54 G C -0.491 174.409 174.900 -0.002 0.000 1.307 54 G CA -0.348 44.778 45.100 0.044 0.000 1.016 54 G HN 0.394 nan 8.290 nan 0.000 0.503 55 T N 0.993 115.511 114.554 -0.061 0.000 2.934 55 T HA 0.234 4.581 4.350 -0.006 0.000 0.306 55 T C 0.793 175.560 174.700 0.112 0.000 1.042 55 T CA 0.296 62.314 62.100 -0.138 0.000 1.145 55 T CB 0.316 68.937 68.868 -0.412 0.000 0.982 55 T HN 0.471 nan 8.240 nan 0.000 0.544 56 T N 4.409 119.028 114.554 0.107 0.000 2.934 56 T HA 0.085 4.432 4.350 -0.006 0.000 0.306 56 T C 0.807 175.719 174.700 0.353 0.000 1.042 56 T CA -0.309 61.925 62.100 0.223 0.000 1.145 56 T CB 0.133 69.154 68.868 0.255 0.000 0.982 56 T HN 0.613 nan 8.240 nan 0.000 0.544 57 K N 2.852 123.401 120.400 0.249 0.000 2.485 57 K HA 0.076 4.393 4.320 -0.006 0.000 0.277 57 K C 0.188 176.879 176.600 0.151 0.000 0.990 57 K CA -0.236 56.144 56.287 0.155 0.000 0.994 57 K CB 0.307 32.827 32.500 0.034 0.000 0.906 57 K HN 0.611 nan 8.250 nan 0.000 0.488 58 R N 0.880 121.431 120.500 0.085 0.000 3.641 58 R HA -0.235 4.102 4.340 -0.006 0.000 0.286 58 R C 0.535 176.879 176.300 0.073 0.000 1.153 58 R CA 0.600 56.724 56.100 0.040 0.000 0.775 58 R CB -2.091 28.191 30.300 -0.030 0.000 1.215 58 R HN 0.779 nan 8.270 nan 0.000 0.474 59 F N 1.618 121.616 119.950 0.080 0.000 2.063 59 F HA -0.153 4.371 4.527 -0.004 0.000 0.298 59 F C -0.706 174.895 175.800 -0.332 0.000 1.109 59 F CA 1.944 59.920 58.000 -0.041 0.000 1.212 59 F CB -0.748 38.298 39.000 0.076 0.000 0.973 59 F HN 0.042 nan 8.300 nan 0.000 0.480 60 P HA -0.171 nan 4.420 nan 0.000 0.215 60 P C 1.326 178.023 177.300 -1.004 0.000 1.157 60 P CA 2.237 64.504 63.100 -1.389 0.000 0.868 60 P CB -0.064 31.116 31.700 -0.865 0.000 0.788 61 E N -1.079 118.805 120.200 -0.526 0.000 2.118 61 E HA -0.134 4.212 4.350 -0.006 0.000 0.195 61 E C 1.977 178.384 176.600 -0.323 0.000 0.992 61 E CA 1.704 57.891 56.400 -0.354 0.000 0.804 61 E CB -1.226 28.353 29.700 -0.201 0.000 0.741 61 E HN 0.236 nan 8.360 nan 0.000 0.458 62 T N 0.185 114.543 114.554 -0.326 0.000 2.674 62 T HA -0.129 4.218 4.350 -0.006 0.000 0.265 62 T C 2.047 176.560 174.700 -0.312 0.000 1.039 62 T CA 1.260 63.210 62.100 -0.250 0.000 1.150 62 T CB -0.394 68.373 68.868 -0.168 0.000 0.864 62 T HN -0.031 nan 8.240 nan 0.000 0.427 63 V N 1.974 121.555 119.914 -0.556 0.000 2.287 63 V HA -0.130 3.986 4.120 -0.006 0.000 0.248 63 V C 2.524 178.466 176.094 -0.253 0.000 1.053 63 V CA 1.261 63.275 62.300 -0.476 0.000 1.027 63 V CB -0.677 30.693 31.823 -0.756 0.000 0.646 63 V HN 0.381 nan 8.190 nan 0.000 0.447 64 L N 0.198 121.217 121.223 -0.340 0.000 2.012 64 L HA -0.177 4.160 4.340 -0.006 0.000 0.210 64 L C 2.600 179.416 176.870 -0.091 0.000 1.073 64 L CA 2.723 57.448 54.840 -0.191 0.000 0.748 64 L CB -1.323 40.574 42.059 -0.270 0.000 0.891 64 L HN 0.380 nan 8.230 nan 0.000 0.431 65 A N -0.371 122.386 122.820 -0.105 0.000 1.902 65 A HA -0.221 4.096 4.320 -0.006 0.000 0.217 65 A C 2.317 179.932 177.584 0.051 0.000 1.181 65 A CA 1.438 53.456 52.037 -0.032 0.000 0.623 65 A CB -0.474 18.498 19.000 -0.045 0.000 0.818 65 A HN 0.424 nan 8.150 nan 0.000 0.443 66 R N -1.298 119.240 120.500 0.063 0.000 2.096 66 R HA -0.141 4.196 4.340 -0.006 0.000 0.235 66 R C 2.353 178.852 176.300 0.330 0.000 1.127 66 R CA 1.359 57.612 56.100 0.254 0.000 0.968 66 R CB -0.810 29.567 30.300 0.128 0.000 0.861 66 R HN 0.677 nan 8.270 nan 0.000 0.440 67 c N 0.230 118.929 118.600 0.164 0.000 2.453 67 c HA -0.045 4.521 4.570 -0.006 0.000 0.277 67 c C 2.595 176.759 174.090 0.124 0.000 1.262 67 c CA 0.575 56.985 56.329 0.135 0.000 1.718 67 c CB -0.700 41.857 42.510 0.079 0.000 2.031 67 c HN 0.278 nan 8.230 nan 0.000 0.480 68 V N 1.320 121.285 119.914 0.086 0.000 2.287 68 V HA -0.193 3.924 4.120 -0.006 0.000 0.248 68 V C 2.592 178.732 176.094 0.076 0.000 1.053 68 V CA 2.445 64.782 62.300 0.063 0.000 1.027 68 V CB -0.827 31.017 31.823 0.034 0.000 0.646 68 V HN 0.552 nan 8.190 nan 0.000 0.447 69 K N -0.300 120.166 120.400 0.111 0.000 2.032 69 K HA -0.233 4.083 4.320 -0.006 0.000 0.209 69 K C 2.119 178.746 176.600 0.045 0.000 1.048 69 K CA 1.900 58.248 56.287 0.101 0.000 0.927 69 K CB -0.736 31.876 32.500 0.188 0.000 0.712 69 K HN 0.504 nan 8.250 nan 0.000 0.441 70 Y N 1.071 121.317 120.300 -0.091 0.000 2.165 70 Y HA -0.264 4.283 4.550 -0.005 0.000 0.286 70 Y C 2.233 178.109 175.900 -0.040 0.000 1.155 70 Y CA 2.534 60.501 58.100 -0.221 0.000 1.164 70 Y CB -0.504 37.743 38.460 -0.354 0.000 0.978 70 Y HN 0.384 nan 8.280 nan 0.000 0.513 71 T N -2.705 111.940 114.554 0.152 0.000 2.867 71 T HA -0.150 4.197 4.350 -0.006 0.000 0.268 71 T C 1.585 176.291 174.700 0.010 0.000 1.057 71 T CA 1.491 63.642 62.100 0.085 0.000 1.136 71 T CB -0.383 68.516 68.868 0.051 0.000 0.874 71 T HN 0.468 nan 8.240 nan 0.000 0.466 72 E N 0.912 121.107 120.200 -0.008 0.000 2.051 72 E HA -0.014 4.333 4.350 -0.006 0.000 0.192 72 E C 2.158 178.701 176.600 -0.094 0.000 0.991 72 E CA 1.345 57.723 56.400 -0.037 0.000 0.799 72 E CB -0.286 29.401 29.700 -0.023 0.000 0.748 72 E HN 0.566 nan 8.360 nan 0.000 0.449 73 I N -0.040 120.435 120.570 -0.159 0.000 2.286 73 I HA -0.170 3.997 4.170 -0.006 0.000 0.245 73 I C 0.451 176.305 176.117 -0.439 0.000 1.104 73 I CA 0.865 61.986 61.300 -0.299 0.000 1.397 73 I CB -0.081 37.691 38.000 -0.379 0.000 1.072 73 I HN 0.026 nan 8.210 nan 0.000 0.417 74 H N 0.754 119.624 119.070 -0.334 0.000 2.690 74 H HA 0.196 4.749 4.556 -0.005 0.000 0.280 74 H C -1.869 173.401 175.328 -0.096 0.000 1.138 74 H CA -1.854 54.053 56.048 -0.236 0.000 1.241 74 H CB 0.612 30.160 29.762 -0.356 0.000 1.394 74 H HN -0.075 nan 8.280 nan 0.000 0.489 75 P HA -0.191 nan 4.420 nan 0.000 0.220 75 P C 1.498 178.841 177.300 0.071 0.000 1.148 75 P CA 0.908 64.025 63.100 0.027 0.000 0.803 75 P CB 0.466 32.172 31.700 0.009 0.000 0.782 76 E N -0.651 119.614 120.200 0.109 0.000 2.338 76 E HA -0.122 4.225 4.350 -0.006 0.000 0.197 76 E C 1.113 177.812 176.600 0.166 0.000 1.007 76 E CA 1.111 57.599 56.400 0.146 0.000 0.849 76 E CB -0.684 29.109 29.700 0.154 0.000 0.774 76 E HN 0.232 nan 8.360 nan 0.000 0.506 77 M N 0.460 120.105 119.600 0.076 0.000 2.404 77 M HA 0.225 4.702 4.480 -0.006 0.000 0.271 77 M C 1.302 177.409 176.300 -0.321 0.000 1.128 77 M CA -0.021 55.184 55.300 -0.158 0.000 0.982 77 M CB 0.075 32.712 32.600 0.062 0.000 1.445 77 M HN 0.026 nan 8.290 nan 0.000 0.495 78 R N 0.247 120.673 120.500 -0.123 0.000 2.316 78 R HA -0.066 4.271 4.340 -0.006 0.000 0.202 78 R C 1.817 178.086 176.300 -0.053 0.000 1.029 78 R CA 0.725 56.788 56.100 -0.061 0.000 1.018 78 R CB -0.267 30.040 30.300 0.011 0.000 0.888 78 R HN 0.607 nan 8.270 nan 0.000 0.471 79 H N -1.032 118.069 119.070 0.053 0.000 2.491 79 H HA 0.057 4.610 4.556 -0.006 0.000 0.290 79 H C 0.529 175.882 175.328 0.041 0.000 1.050 79 H CA 0.148 56.221 56.048 0.041 0.000 1.309 79 H CB -0.343 29.440 29.762 0.035 0.000 1.392 79 H HN -0.155 nan 8.280 nan 0.000 0.554 80 V N 3.268 123.061 119.914 -0.201 0.000 2.529 80 V HA -0.089 4.028 4.120 -0.006 0.000 0.292 80 V C 0.500 176.605 176.094 0.019 0.000 1.028 80 V CA 0.143 62.416 62.300 -0.044 0.000 1.074 80 V CB 1.070 32.825 31.823 -0.114 0.000 0.958 80 V HN 0.354 nan 8.190 nan 0.000 0.481 81 D N 4.119 124.552 120.400 0.055 0.000 2.380 81 D HA 0.127 4.764 4.640 -0.006 0.000 0.230 81 D C 0.845 177.181 176.300 0.061 0.000 1.154 81 D CA -0.249 53.783 54.000 0.054 0.000 0.859 81 D CB 1.267 42.101 40.800 0.057 0.000 1.045 81 D HN 0.621 nan 8.370 nan 0.000 0.495 82 c N 2.975 121.610 118.600 0.058 0.000 2.435 82 c HA -0.121 4.445 4.570 -0.006 0.000 0.279 82 c C 2.403 176.563 174.090 0.117 0.000 1.321 82 c CA 0.350 56.724 56.329 0.076 0.000 1.752 82 c CB -0.583 41.960 42.510 0.055 0.000 1.959 82 c HN 0.684 nan 8.230 nan 0.000 0.500 83 Q N 1.482 121.346 119.800 0.106 0.000 2.084 83 Q HA -0.122 4.215 4.340 -0.006 0.000 0.202 83 Q C 2.269 178.355 176.000 0.144 0.000 0.978 83 Q CA 2.203 58.094 55.803 0.146 0.000 0.844 83 Q CB -0.425 28.374 28.738 0.100 0.000 0.898 83 Q HN 0.580 nan 8.270 nan 0.000 0.426 84 S N -0.808 114.947 115.700 0.091 0.000 2.370 84 S HA -0.132 4.334 4.470 -0.006 0.000 0.226 84 S C 1.905 176.545 174.600 0.065 0.000 1.033 84 S CA 1.265 59.501 58.200 0.059 0.000 1.011 84 S CB -0.429 62.800 63.200 0.047 0.000 0.852 84 S HN 0.275 nan 8.310 nan 0.000 0.457 85 V N 1.381 121.355 119.914 0.100 0.000 2.295 85 V HA -0.200 3.917 4.120 -0.006 0.000 0.246 85 V C 1.920 178.131 176.094 0.195 0.000 1.049 85 V CA 1.709 64.081 62.300 0.120 0.000 1.024 85 V CB -0.717 31.176 31.823 0.118 0.000 0.648 85 V HN 0.731 nan 8.190 nan 0.000 0.447 86 W N 1.245 122.566 121.300 0.035 0.000 2.335 86 W HA -0.233 4.423 4.660 -0.006 0.000 0.311 86 W C 2.129 178.673 176.519 0.041 0.000 1.213 86 W CA 1.916 59.270 57.345 0.014 0.000 1.274 86 W CB -0.263 29.162 29.460 -0.058 0.000 1.148 86 W HN 0.330 nan 8.180 nan 0.000 0.498 87 D N 0.713 120.974 120.400 -0.233 0.000 2.133 87 D HA -0.177 4.460 4.640 -0.006 0.000 0.195 87 D C 2.330 178.447 176.300 -0.305 0.000 0.997 87 D CA 2.214 56.000 54.000 -0.356 0.000 0.840 87 D CB -0.768 39.951 40.800 -0.135 0.000 0.947 87 D HN 0.220 nan 8.370 nan 0.000 0.452 88 A N -0.132 122.601 122.820 -0.144 0.000 1.929 88 A HA -0.113 4.203 4.320 -0.006 0.000 0.216 88 A C 2.033 179.580 177.584 -0.060 0.000 1.176 88 A CA 0.600 52.583 52.037 -0.091 0.000 0.628 88 A CB -0.720 18.264 19.000 -0.028 0.000 0.816 88 A HN 0.155 nan 8.150 nan 0.000 0.444 89 F N 0.737 120.573 119.950 -0.190 0.000 2.051 89 F HA -0.107 4.417 4.527 -0.006 0.000 0.296 89 F C 2.194 177.854 175.800 -0.234 0.000 1.122 89 F CA 1.885 59.819 58.000 -0.109 0.000 1.201 89 F CB -0.508 38.443 39.000 -0.082 0.000 0.978 89 F HN 0.192 nan 8.300 nan 0.000 0.472 90 K N -0.278 119.828 120.400 -0.489 0.000 2.074 90 K HA -0.179 4.138 4.320 -0.006 0.000 0.209 90 K C 2.311 178.496 176.600 -0.691 0.000 1.048 90 K CA 1.529 57.262 56.287 -0.924 0.000 0.926 90 K CB -0.911 30.802 32.500 -1.312 0.000 0.713 90 K HN 0.414 nan 8.250 nan 0.000 0.444 91 G N 0.237 108.778 108.800 -0.432 0.000 2.442 91 G HA2 -0.281 3.676 3.960 -0.006 0.000 0.219 91 G HA3 -0.281 3.676 3.960 -0.006 0.000 0.219 91 G C 1.516 176.260 174.900 -0.260 0.000 1.141 91 G CA 0.981 45.899 45.100 -0.305 0.000 0.763 91 G HN 0.445 nan 8.290 nan 0.000 0.554 92 A N 0.465 123.149 122.820 -0.228 0.000 1.978 92 A HA 0.130 4.446 4.320 -0.006 0.000 0.220 92 A C 2.012 179.511 177.584 -0.140 0.000 1.170 92 A CA 1.821 53.667 52.037 -0.318 0.000 0.636 92 A CB -0.381 18.166 19.000 -0.756 0.000 0.810 92 A HN 0.928 nan 8.150 nan 0.000 0.448 93 F N -3.220 116.668 119.950 -0.102 0.000 2.834 93 F HA 0.488 5.011 4.527 -0.006 0.000 0.332 93 F C 0.102 175.914 175.800 0.020 0.000 1.056 93 F CA -1.203 56.806 58.000 0.014 0.000 1.178 93 F CB 0.234 39.358 39.000 0.208 0.000 1.037 93 F HN -0.169 nan 8.300 nan 0.000 0.580 94 I N 2.424 122.604 120.570 -0.650 0.000 2.692 94 I HA 0.078 4.245 4.170 -0.006 0.000 0.284 94 I C 1.211 177.212 176.117 -0.192 0.000 1.159 94 I CA 0.478 61.514 61.300 -0.440 0.000 1.423 94 I CB 0.426 38.108 38.000 -0.529 0.000 1.380 94 I HN 0.511 nan 8.210 nan 0.000 0.580 95 S N 2.752 118.386 115.700 -0.111 0.000 3.261 95 S HA -0.196 4.271 4.470 -0.006 0.000 0.287 95 S C 0.288 174.846 174.600 -0.071 0.000 1.281 95 S CA 0.992 59.121 58.200 -0.119 0.000 1.053 95 S CB -1.080 62.024 63.200 -0.161 0.000 1.251 95 S HN 0.689 nan 8.310 nan 0.000 0.659 96 K N 1.035 121.470 120.400 0.058 0.000 2.203 96 K HA 0.381 4.697 4.320 -0.006 0.000 0.251 96 K C -0.082 176.720 176.600 0.336 0.000 0.944 96 K CA -0.859 55.550 56.287 0.204 0.000 0.829 96 K CB 0.791 33.378 32.500 0.144 0.000 1.125 96 K HN 0.233 nan 8.250 nan 0.000 0.430 97 H N 4.692 124.013 119.070 0.419 0.000 2.975 97 H HA 0.026 4.580 4.556 -0.004 0.000 0.303 97 H C -1.820 173.613 175.328 0.175 0.000 1.023 97 H CA -1.329 54.906 56.048 0.312 0.000 1.473 97 H CB 1.036 30.879 29.762 0.134 0.000 1.498 97 H HN 0.343 nan 8.280 nan 0.000 0.549 98 P HA 0.000 nan 4.420 nan 0.000 0.247 98 P C 0.521 177.791 177.300 -0.051 0.000 1.225 98 P CA 0.400 63.477 63.100 -0.039 0.000 0.768 98 P CB -0.222 31.299 31.700 -0.299 0.000 1.020 99 c N -1.097 117.669 118.600 0.277 0.000 3.038 99 c HA 0.258 4.825 4.570 -0.006 0.000 0.279 99 c C 1.141 175.294 174.090 0.105 0.000 1.276 99 c CA -0.027 56.387 56.329 0.142 0.000 1.697 99 c CB -0.725 41.898 42.510 0.188 0.000 2.032 99 c HN 0.175 nan 8.230 nan 0.000 0.636 100 D N 0.702 121.191 120.400 0.150 0.000 2.501 100 D HA 0.215 4.852 4.640 -0.006 0.000 0.224 100 D C 0.357 176.716 176.300 0.098 0.000 1.202 100 D CA 0.091 54.144 54.000 0.088 0.000 0.829 100 D CB 0.250 41.095 40.800 0.076 0.000 1.023 100 D HN 0.252 nan 8.370 nan 0.000 0.499 101 I N 1.915 122.551 120.570 0.109 0.000 2.634 101 I HA 0.111 4.278 4.170 -0.006 0.000 0.284 101 I C 1.284 177.468 176.117 0.111 0.000 1.124 101 I CA 0.159 61.529 61.300 0.118 0.000 1.417 101 I CB 0.514 38.613 38.000 0.164 0.000 1.396 101 I HN -0.087 nan 8.210 nan 0.000 0.571 102 T N 1.346 115.962 114.554 0.103 0.000 2.907 102 T HA 0.403 4.750 4.350 -0.006 0.000 0.290 102 T C 0.785 175.572 174.700 0.145 0.000 1.066 102 T CA -0.765 61.393 62.100 0.097 0.000 1.012 102 T CB 2.102 71.005 68.868 0.057 0.000 1.184 102 T HN 0.566 nan 8.240 nan 0.000 0.522 103 E N 0.429 120.701 120.200 0.120 0.000 2.153 103 E HA -0.170 4.177 4.350 -0.006 0.000 0.194 103 E C 1.667 178.342 176.600 0.125 0.000 0.988 103 E CA 1.370 57.852 56.400 0.137 0.000 0.811 103 E CB -0.087 29.647 29.700 0.057 0.000 0.746 103 E HN 0.739 nan 8.360 nan 0.000 0.466 104 E N 1.270 121.511 120.200 0.069 0.000 2.118 104 E HA -0.187 4.159 4.350 -0.006 0.000 0.195 104 E C 1.659 178.270 176.600 0.017 0.000 0.992 104 E CA 1.144 57.566 56.400 0.037 0.000 0.804 104 E CB -0.104 29.609 29.700 0.020 0.000 0.741 104 E HN 0.206 nan 8.360 nan 0.000 0.458 105 D N -0.426 119.971 120.400 -0.004 0.000 2.182 105 D HA -0.161 4.475 4.640 -0.006 0.000 0.201 105 D C 1.072 177.241 176.300 -0.218 0.000 0.986 105 D CA 1.103 55.027 54.000 -0.126 0.000 0.847 105 D CB -0.072 40.615 40.800 -0.187 0.000 0.942 105 D HN 0.374 nan 8.370 nan 0.000 0.467 106 Y N 0.526 120.844 120.300 0.030 0.000 2.457 106 Y HA 0.045 4.591 4.550 -0.007 0.000 0.263 106 Y C 2.256 178.135 175.900 -0.035 0.000 1.164 106 Y CA -0.212 57.889 58.100 0.002 0.000 1.274 106 Y CB 0.405 38.868 38.460 0.005 0.000 1.097 106 Y HN -0.197 nan 8.280 nan 0.000 0.523 107 Q N 0.464 120.314 119.800 0.084 0.000 2.061 107 Q HA -0.150 4.186 4.340 -0.006 0.000 0.204 107 Q C -0.595 175.417 176.000 0.020 0.000 0.984 107 Q CA 1.633 57.460 55.803 0.039 0.000 0.846 107 Q CB -1.774 26.975 28.738 0.018 0.000 0.902 107 Q HN 0.374 nan 8.270 nan 0.000 0.421 108 P HA -0.170 nan 4.420 nan 0.000 0.215 108 P C 1.662 178.963 177.300 0.003 0.000 1.157 108 P CA 0.903 63.999 63.100 -0.007 0.000 0.874 108 P CB -0.194 31.488 31.700 -0.030 0.000 0.790 109 L N -1.573 119.658 121.223 0.014 0.000 2.012 109 L HA -0.191 4.145 4.340 -0.006 0.000 0.210 109 L C 2.192 179.063 176.870 0.002 0.000 1.073 109 L CA 2.181 57.027 54.840 0.010 0.000 0.748 109 L CB -1.276 40.789 42.059 0.011 0.000 0.891 109 L HN -0.111 nan 8.230 nan 0.000 0.431 110 M N -0.621 118.984 119.600 0.008 0.000 2.108 110 M HA -0.201 4.276 4.480 -0.006 0.000 0.261 110 M C 2.175 178.470 176.300 -0.009 0.000 1.066 110 M CA 1.601 56.888 55.300 -0.021 0.000 1.107 110 M CB -1.297 31.288 32.600 -0.024 0.000 1.356 110 M HN 0.217 nan 8.290 nan 0.000 0.406 111 K N 0.035 120.436 120.400 0.002 0.000 2.026 111 K HA -0.067 4.250 4.320 -0.006 0.000 0.208 111 K C 2.089 178.701 176.600 0.019 0.000 1.048 111 K CA 1.039 57.330 56.287 0.007 0.000 0.929 111 K CB -0.901 31.601 32.500 0.004 0.000 0.713 111 K HN 0.227 nan 8.250 nan 0.000 0.439 112 L N 0.394 121.630 121.223 0.023 0.000 2.131 112 L HA -0.066 4.271 4.340 -0.006 0.000 0.210 112 L C 2.050 178.951 176.870 0.051 0.000 1.092 112 L CA 1.768 56.633 54.840 0.043 0.000 0.759 112 L CB -1.208 40.874 42.059 0.037 0.000 0.903 112 L HN 0.260 nan 8.230 nan 0.000 0.435 113 G N -2.107 106.704 108.800 0.019 0.000 3.233 113 G HA2 -0.022 3.935 3.960 -0.006 0.000 0.227 113 G HA3 -0.022 3.935 3.960 -0.006 0.000 0.227 113 G C 0.499 175.404 174.900 0.008 0.000 1.175 113 G CA -0.090 45.008 45.100 -0.003 0.000 0.781 113 G HN 0.263 nan 8.290 nan 0.000 0.542 114 T N 0.854 115.430 114.554 0.036 0.000 2.849 114 T HA 0.180 4.527 4.350 -0.006 0.000 0.289 114 T C -0.067 174.669 174.700 0.061 0.000 1.010 114 T CA 0.877 62.999 62.100 0.037 0.000 1.161 114 T CB 0.632 69.519 68.868 0.032 0.000 0.989 114 T HN 0.484 nan 8.240 nan 0.000 0.523 115 Q N 2.304 122.126 119.800 0.036 0.000 2.281 115 Q HA 0.303 4.640 4.340 -0.006 0.000 0.263 115 Q C -1.497 174.510 176.000 0.013 0.000 0.989 115 Q CA -0.613 55.213 55.803 0.038 0.000 0.852 115 Q CB 1.501 30.250 28.738 0.019 0.000 1.337 115 Q HN 0.571 nan 8.270 nan 0.000 0.418 116 T N 3.248 117.802 114.554 -0.001 0.000 2.733 116 T HA 0.465 4.811 4.350 -0.006 0.000 0.294 116 T C -0.029 174.606 174.700 -0.108 0.000 0.956 116 T CA -0.463 61.615 62.100 -0.037 0.000 0.987 116 T CB 0.734 69.589 68.868 -0.023 0.000 0.920 116 T HN 0.460 nan 8.240 nan 0.000 0.470 117 V N 1.863 121.666 119.914 -0.184 0.000 2.834 117 V HA 0.724 4.841 4.120 -0.006 0.000 0.313 117 V C -2.723 173.245 176.094 -0.210 0.000 1.060 117 V CA -3.030 59.031 62.300 -0.398 0.000 0.989 117 V CB 0.684 32.074 31.823 -0.721 0.000 1.041 117 V HN 0.496 nan 8.190 nan 0.000 0.459 118 P HA 0.189 nan 4.420 nan 0.000 0.265 118 P C 0.994 178.281 177.300 -0.021 0.000 1.222 118 P CA -0.058 63.031 63.100 -0.017 0.000 0.767 118 P CB 0.247 31.996 31.700 0.082 0.000 0.801 119 c N 1.564 120.139 118.600 -0.041 0.000 2.419 119 c HA -0.089 4.477 4.570 -0.006 0.000 0.283 119 c C 1.601 175.669 174.090 -0.036 0.000 1.373 119 c CA 0.575 56.861 56.329 -0.072 0.000 1.781 119 c CB -1.568 40.901 42.510 -0.068 0.000 1.886 119 c HN 0.563 nan 8.230 nan 0.000 0.520 120 N N 0.282 118.992 118.700 0.018 0.000 2.383 120 N HA 0.004 4.741 4.740 -0.006 0.000 0.192 120 N C 0.589 176.172 175.510 0.121 0.000 1.141 120 N CA 0.335 53.417 53.050 0.055 0.000 0.851 120 N CB -0.388 38.135 38.487 0.060 0.000 0.976 120 N HN 0.538 nan 8.380 nan 0.000 0.465 121 K N 0.782 121.267 120.400 0.143 0.000 2.646 121 K HA 0.344 4.661 4.320 -0.006 0.000 0.206 121 K C -0.235 176.540 176.600 0.293 0.000 1.069 121 K CA -0.321 56.113 56.287 0.246 0.000 1.067 121 K CB 0.918 33.612 32.500 0.324 0.000 0.807 121 K HN 0.199 nan 8.250 nan 0.000 0.482 122 I N 1.842 122.514 120.570 0.171 0.000 2.331 122 I HA 0.160 4.327 4.170 -0.006 0.000 0.292 122 I C -0.410 175.821 176.117 0.190 0.000 0.998 122 I CA -0.995 60.386 61.300 0.136 0.000 1.267 122 I CB 1.020 38.900 38.000 -0.201 0.000 1.386 122 I HN -0.118 nan 8.210 nan 0.000 0.476 123 L N 8.480 129.888 121.223 0.309 0.000 2.294 123 L HA 0.521 4.858 4.340 -0.006 0.000 0.283 123 L C -0.703 176.349 176.870 0.304 0.000 1.015 123 L CA -0.082 54.895 54.840 0.227 0.000 0.831 123 L CB 0.736 42.948 42.059 0.255 0.000 1.217 123 L HN 0.424 nan 8.230 nan 0.000 0.420 124 L N 4.927 126.225 121.223 0.125 0.000 2.416 124 L HA 0.608 4.945 4.340 -0.006 0.000 0.262 124 L C -0.494 176.358 176.870 -0.029 0.000 1.093 124 L CA -0.640 54.220 54.840 0.033 0.000 0.801 124 L CB 1.139 43.169 42.059 -0.048 0.000 1.191 124 L HN 0.701 nan 8.230 nan 0.000 0.459 125 W N -0.081 121.115 121.300 -0.174 0.000 3.074 125 W HA 0.646 5.303 4.660 -0.005 0.000 0.332 125 W C -1.605 174.785 176.519 -0.215 0.000 1.253 125 W CA -0.910 56.302 57.345 -0.222 0.000 1.180 125 W CB 1.565 30.952 29.460 -0.121 0.000 1.445 125 W HN 0.420 nan 8.180 nan 0.000 0.573 126 S N 1.762 117.571 115.700 0.181 0.000 2.668 126 S HA 0.445 4.912 4.470 -0.006 0.000 0.277 126 S C 0.345 175.117 174.600 0.286 0.000 1.170 126 S CA -0.395 57.904 58.200 0.164 0.000 0.994 126 S CB 0.621 63.862 63.200 0.069 0.000 1.051 126 S HN 0.601 nan 8.310 nan 0.000 0.484 127 R N 2.234 122.960 120.500 0.377 0.000 3.954 127 R HA -0.121 4.215 4.340 -0.006 0.000 0.422 127 R C -0.454 175.903 176.300 0.095 0.000 1.091 127 R CA 0.864 57.084 56.100 0.200 0.000 1.168 127 R CB -2.044 28.322 30.300 0.111 0.000 1.752 127 R HN 0.614 nan 8.270 nan 0.000 0.547 128 I N 1.458 122.071 120.570 0.070 0.000 2.908 128 I HA 0.040 4.207 4.170 -0.006 0.000 0.319 128 I C 1.607 177.454 176.117 -0.451 0.000 1.471 128 I CA -0.187 61.039 61.300 -0.123 0.000 0.809 128 I CB 0.812 38.790 38.000 -0.037 0.000 2.186 128 I HN 0.133 nan 8.210 nan 0.000 0.607 129 K N -0.276 119.576 120.400 -0.914 0.000 2.148 129 K HA -0.117 4.200 4.320 -0.006 0.000 0.204 129 K C 0.723 176.652 176.600 -1.119 0.000 1.050 129 K CA 1.340 56.571 56.287 -1.759 0.000 0.942 129 K CB 0.325 31.645 32.500 -1.968 0.000 0.724 129 K HN 0.098 nan 8.250 nan 0.000 0.446 130 D N 1.645 121.705 120.400 -0.567 0.000 2.084 130 D HA -0.124 4.513 4.640 -0.006 0.000 0.196 130 D C 2.019 178.225 176.300 -0.157 0.000 0.985 130 D CA 0.846 54.677 54.000 -0.282 0.000 0.826 130 D CB -0.247 40.467 40.800 -0.145 0.000 0.978 130 D HN 0.125 nan 8.370 nan 0.000 0.456 131 L N 0.618 121.769 121.223 -0.121 0.000 2.046 131 L HA -0.160 4.177 4.340 -0.006 0.000 0.208 131 L C 2.290 179.212 176.870 0.087 0.000 1.077 131 L CA 1.243 56.097 54.840 0.024 0.000 0.747 131 L CB -0.364 41.725 42.059 0.050 0.000 0.896 131 L HN -0.034 nan 8.230 nan 0.000 0.432 132 A N -0.674 122.111 122.820 -0.058 0.000 1.892 132 A HA -0.297 4.020 4.320 -0.006 0.000 0.218 132 A C 1.905 179.610 177.584 0.202 0.000 1.188 132 A CA 1.991 54.051 52.037 0.037 0.000 0.631 132 A CB -1.070 17.817 19.000 -0.188 0.000 0.822 132 A HN 0.623 nan 8.150 nan 0.000 0.447 133 H N -1.057 118.008 119.070 -0.008 0.000 2.357 133 H HA -0.113 4.439 4.556 -0.006 0.000 0.301 133 H C 2.428 177.806 175.328 0.084 0.000 1.082 133 H CA 1.264 57.340 56.048 0.046 0.000 1.342 133 H CB -0.019 29.732 29.762 -0.017 0.000 1.389 133 H HN 0.622 nan 8.280 nan 0.000 0.511 134 Q N 0.112 120.031 119.800 0.199 0.000 2.124 134 Q HA -0.176 4.161 4.340 -0.006 0.000 0.202 134 Q C 1.965 178.049 176.000 0.141 0.000 0.977 134 Q CA 1.470 57.353 55.803 0.134 0.000 0.850 134 Q CB -0.149 28.651 28.738 0.104 0.000 0.901 134 Q HN 0.431 nan 8.270 nan 0.000 0.429 135 F N 1.431 121.435 119.950 0.090 0.000 2.134 135 F HA -0.208 4.316 4.527 -0.005 0.000 0.299 135 F C 2.396 178.233 175.800 0.061 0.000 1.097 135 F CA 1.815 59.867 58.000 0.086 0.000 1.264 135 F CB -0.317 38.820 39.000 0.227 0.000 1.001 135 F HN 0.068 nan 8.300 nan 0.000 0.479 136 T N -2.543 112.128 114.554 0.195 0.000 3.055 136 T HA -0.087 4.259 4.350 -0.006 0.000 0.265 136 T C 1.717 176.366 174.700 -0.085 0.000 1.111 136 T CA 0.573 62.691 62.100 0.029 0.000 1.118 136 T CB -0.280 68.684 68.868 0.160 0.000 0.909 136 T HN 0.262 nan 8.240 nan 0.000 0.501 137 Q N 0.654 120.433 119.800 -0.036 0.000 2.167 137 Q HA 0.062 4.398 4.340 -0.006 0.000 0.202 137 Q C 2.461 178.385 176.000 -0.126 0.000 0.970 137 Q CA 0.884 56.650 55.803 -0.061 0.000 0.855 137 Q CB -0.359 28.373 28.738 -0.011 0.000 0.911 137 Q HN 0.529 nan 8.270 nan 0.000 0.438 138 V N 0.027 119.827 119.914 -0.190 0.000 2.436 138 V HA -0.086 4.030 4.120 -0.006 0.000 0.240 138 V C 1.075 176.979 176.094 -0.316 0.000 1.040 138 V CA 0.680 62.836 62.300 -0.241 0.000 1.052 138 V CB -0.080 31.582 31.823 -0.269 0.000 0.707 138 V HN 0.207 nan 8.190 nan 0.000 0.469 139 Q N 0.831 120.330 119.800 -0.502 0.000 2.553 139 Q HA 0.175 4.512 4.340 -0.006 0.000 0.221 139 Q C 0.984 176.798 176.000 -0.310 0.000 1.219 139 Q CA 0.303 55.820 55.803 -0.476 0.000 0.955 139 Q CB 0.183 28.408 28.738 -0.854 0.000 1.399 139 Q HN 0.343 nan 8.270 nan 0.000 0.551 140 R N 1.793 122.158 120.500 -0.226 0.000 2.307 140 R HA -0.050 4.286 4.340 -0.006 0.000 0.199 140 R C 0.582 176.747 176.300 -0.225 0.000 1.000 140 R CA 0.524 56.493 56.100 -0.218 0.000 1.023 140 R CB 0.345 30.543 30.300 -0.169 0.000 0.908 140 R HN 0.547 nan 8.270 nan 0.000 0.473 141 D N 0.200 120.519 120.400 -0.134 0.000 2.219 141 D HA -0.057 4.579 4.640 -0.006 0.000 0.205 141 D C 0.363 176.673 176.300 0.016 0.000 0.970 141 D CA 0.956 54.944 54.000 -0.020 0.000 0.851 141 D CB 0.338 41.153 40.800 0.024 0.000 0.943 141 D HN -0.030 nan 8.370 nan 0.000 0.488 142 M N -0.135 119.431 119.600 -0.056 0.000 2.478 142 M HA 0.306 4.783 4.480 -0.006 0.000 0.327 142 M C -0.767 175.510 176.300 -0.038 0.000 1.187 142 M CA -0.462 54.917 55.300 0.132 0.000 1.022 142 M CB 1.429 34.213 32.600 0.306 0.000 1.629 142 M HN -0.227 nan 8.290 nan 0.000 0.461 143 F N 0.207 120.343 119.950 0.311 0.000 2.518 143 F HA 0.406 4.929 4.527 -0.006 0.000 0.323 143 F C 0.803 176.903 175.800 0.500 0.000 1.129 143 F CA -0.768 57.461 58.000 0.381 0.000 0.920 143 F CB 1.840 41.088 39.000 0.414 0.000 1.160 143 F HN 0.569 nan 8.300 nan 0.000 0.440 144 T N -0.045 114.866 114.554 0.594 0.000 2.847 144 T HA 0.239 4.586 4.350 -0.006 0.000 0.279 144 T C 0.966 175.834 174.700 0.280 0.000 0.984 144 T CA -0.758 61.694 62.100 0.587 0.000 0.988 144 T CB 1.201 70.464 68.868 0.658 0.000 1.040 144 T HN 0.585 nan 8.240 nan 0.000 0.528 145 L N 0.631 121.771 121.223 -0.138 0.000 2.081 145 L HA -0.032 4.305 4.340 -0.006 0.000 0.212 145 L C 2.047 178.893 176.870 -0.041 0.000 1.080 145 L CA 1.910 56.338 54.840 -0.686 0.000 0.754 145 L CB -1.146 40.641 42.059 -0.455 0.000 0.893 145 L HN 0.769 nan 8.230 nan 0.000 0.433 146 E N -0.551 119.805 120.200 0.260 0.000 2.502 146 E HA -0.065 4.282 4.350 -0.006 0.000 0.194 146 E C 1.435 178.185 176.600 0.250 0.000 1.062 146 E CA 0.574 57.147 56.400 0.289 0.000 0.867 146 E CB -0.245 29.611 29.700 0.261 0.000 0.888 146 E HN 0.550 nan 8.360 nan 0.000 0.510 147 D N 0.306 120.869 120.400 0.272 0.000 2.348 147 D HA -0.034 4.602 4.640 -0.006 0.000 0.211 147 D C 0.620 177.191 176.300 0.452 0.000 0.998 147 D CA 0.586 54.812 54.000 0.377 0.000 0.873 147 D CB 0.156 41.182 40.800 0.377 0.000 0.925 147 D HN 0.239 nan 8.370 nan 0.000 0.524 148 T N -1.161 113.544 114.554 0.252 0.000 2.899 148 T HA 0.171 4.518 4.350 -0.006 0.000 0.284 148 T C 1.394 175.919 174.700 -0.292 0.000 1.004 148 T CA -0.803 61.329 62.100 0.053 0.000 1.043 148 T CB 2.020 70.874 68.868 -0.022 0.000 1.013 148 T HN -0.163 nan 8.240 nan 0.000 0.518 149 L N 2.034 122.789 121.223 -0.779 0.000 1.990 149 L HA -0.058 4.279 4.340 -0.006 0.000 0.213 149 L C 2.317 178.989 176.870 -0.329 0.000 1.072 149 L CA 1.755 55.946 54.840 -1.081 0.000 0.755 149 L CB -1.061 40.521 42.059 -0.795 0.000 0.889 149 L HN 0.841 nan 8.230 nan 0.000 0.432 150 L N -0.714 120.413 121.223 -0.160 0.000 2.046 150 L HA -0.123 4.213 4.340 -0.006 0.000 0.208 150 L C 2.580 179.536 176.870 0.143 0.000 1.077 150 L CA 1.328 56.169 54.840 0.001 0.000 0.747 150 L CB -1.463 40.579 42.059 -0.028 0.000 0.896 150 L HN 0.496 nan 8.230 nan 0.000 0.432 151 G N -1.223 107.662 108.800 0.142 0.000 2.422 151 G HA2 -0.337 3.620 3.960 -0.006 0.000 0.218 151 G HA3 -0.337 3.620 3.960 -0.006 0.000 0.218 151 G C 1.508 176.656 174.900 0.415 0.000 1.146 151 G CA 0.680 46.008 45.100 0.380 0.000 0.769 151 G HN 0.346 nan 8.290 nan 0.000 0.547 152 Y N 1.147 121.519 120.300 0.120 0.000 2.181 152 Y HA -0.048 4.499 4.550 -0.005 0.000 0.288 152 Y C 2.636 178.608 175.900 0.120 0.000 1.146 152 Y CA 1.314 59.486 58.100 0.120 0.000 1.164 152 Y CB -0.162 38.344 38.460 0.078 0.000 0.982 152 Y HN 0.096 nan 8.280 nan 0.000 0.515 153 L N -0.474 120.863 121.223 0.190 0.000 2.042 153 L HA -0.261 4.075 4.340 -0.006 0.000 0.210 153 L C 2.493 179.386 176.870 0.038 0.000 1.076 153 L CA 1.570 56.463 54.840 0.088 0.000 0.749 153 L CB -0.835 41.292 42.059 0.113 0.000 0.893 153 L HN 0.368 nan 8.230 nan 0.000 0.432 154 A N -1.845 121.040 122.820 0.109 0.000 2.252 154 A HA -0.004 4.313 4.320 -0.006 0.000 0.213 154 A C 0.563 178.496 177.584 0.582 0.000 1.188 154 A CA -0.244 51.893 52.037 0.167 0.000 0.863 154 A CB -0.173 18.604 19.000 -0.372 0.000 0.893 154 A HN 0.254 nan 8.150 nan 0.000 0.495 155 D N 1.166 121.901 120.400 0.558 0.000 2.493 155 D HA 0.138 4.774 4.640 -0.006 0.000 0.240 155 D C 0.002 176.509 176.300 0.346 0.000 1.142 155 D CA 1.033 55.359 54.000 0.542 0.000 0.872 155 D CB 0.183 41.187 40.800 0.340 0.000 1.173 155 D HN 0.247 nan 8.370 nan 0.000 0.467 156 D N 1.059 121.650 120.400 0.318 0.000 2.978 156 D HA -0.202 4.434 4.640 -0.006 0.000 0.205 156 D C -0.108 176.346 176.300 0.257 0.000 1.093 156 D CA 0.685 54.815 54.000 0.217 0.000 1.006 156 D CB -1.157 39.726 40.800 0.139 0.000 1.116 156 D HN 0.385 nan 8.370 nan 0.000 0.419 157 L N 0.010 121.472 121.223 0.399 0.000 2.352 157 L HA 0.556 4.893 4.340 -0.006 0.000 0.269 157 L C 0.756 177.864 176.870 0.397 0.000 1.034 157 L CA -0.256 54.839 54.840 0.426 0.000 0.806 157 L CB 1.855 44.253 42.059 0.566 0.000 1.244 157 L HN -0.226 nan 8.230 nan 0.000 0.447 158 T N 0.151 114.822 114.554 0.195 0.000 2.876 158 T HA 0.640 4.987 4.350 -0.006 0.000 0.289 158 T C -1.453 173.098 174.700 -0.248 0.000 1.014 158 T CA -0.452 61.583 62.100 -0.109 0.000 0.986 158 T CB 1.456 70.260 68.868 -0.106 0.000 1.021 158 T HN 0.638 nan 8.240 nan 0.000 0.458 159 W N 0.939 121.859 121.300 -0.632 0.000 3.248 159 W HA 0.677 5.335 4.660 -0.003 0.000 0.311 159 W C -1.360 174.725 176.519 -0.723 0.000 1.258 159 W CA -1.265 55.497 57.345 -0.973 0.000 1.191 159 W CB 0.175 28.567 29.460 -1.781 0.000 1.389 159 W HN 1.001 nan 8.180 nan 0.000 0.561 160 c N 1.084 119.444 118.600 -0.399 0.000 3.303 160 c HA 0.982 5.549 4.570 -0.006 0.000 0.340 160 c C 0.344 174.568 174.090 0.224 0.000 1.274 160 c CA 0.016 56.247 56.329 -0.163 0.000 1.234 160 c CB 1.350 43.710 42.510 -0.250 0.000 1.532 160 c HN 1.541 nan 8.230 nan 0.000 0.483 161 G N 0.143 109.181 108.800 0.397 0.000 2.990 161 G HA2 0.832 4.788 3.960 -0.006 0.000 0.208 161 G HA3 0.832 4.788 3.960 -0.006 0.000 0.208 161 G C -1.225 173.785 174.900 0.182 0.000 1.334 161 G CA -0.557 44.715 45.100 0.286 0.000 1.024 161 G HN 0.968 nan 8.290 nan 0.000 0.574 162 E N -1.164 119.118 120.200 0.136 0.000 2.331 162 E HA 0.280 4.627 4.350 -0.006 0.000 0.275 162 E C -0.159 176.519 176.600 0.132 0.000 0.895 162 E CA -0.827 55.656 56.400 0.137 0.000 0.753 162 E CB 2.661 32.422 29.700 0.101 0.000 1.216 162 E HN 0.260 nan 8.360 nan 0.000 0.434 163 F N 2.520 122.486 119.950 0.026 0.000 2.095 163 F HA -0.153 4.375 4.527 0.001 0.000 0.298 163 F C 1.276 177.103 175.800 0.046 0.000 1.104 163 F CA 1.740 59.778 58.000 0.063 0.000 1.232 163 F CB 0.354 39.434 39.000 0.133 0.000 0.987 163 F HN 0.465 nan 8.300 nan 0.000 0.475 164 D N -0.183 120.243 120.400 0.044 0.000 2.319 164 D HA 0.064 4.701 4.640 -0.006 0.000 0.230 164 D C 0.464 176.714 176.300 -0.083 0.000 1.094 164 D CA 0.581 54.550 54.000 -0.052 0.000 0.856 164 D CB 0.202 41.050 40.800 0.080 0.000 0.915 164 D HN 0.163 nan 8.370 nan 0.000 0.517 165 T N -1.374 113.129 114.554 -0.086 0.000 2.749 165 T HA 0.120 4.466 4.350 -0.006 0.000 0.310 165 T C -0.007 174.658 174.700 -0.058 0.000 1.496 165 T CA -0.513 61.554 62.100 -0.054 0.000 1.006 165 T CB 1.441 70.303 68.868 -0.008 0.000 1.457 165 T HN -0.142 nan 8.240 nan 0.000 0.497 166 S N 0.620 116.294 115.700 -0.043 0.000 2.614 166 S HA 0.360 4.827 4.470 -0.006 0.000 0.230 166 S C 0.292 174.885 174.600 -0.011 0.000 0.952 166 S CA -0.363 57.807 58.200 -0.050 0.000 0.949 166 S CB -0.352 62.819 63.200 -0.050 0.000 0.786 166 S HN 0.474 nan 8.310 nan 0.000 0.478 167 K N 1.209 121.621 120.400 0.021 0.000 2.174 167 K HA 0.438 4.755 4.320 -0.006 0.000 0.275 167 K C -0.469 176.173 176.600 0.069 0.000 1.015 167 K CA -0.493 55.834 56.287 0.067 0.000 0.933 167 K CB 1.014 33.563 32.500 0.081 0.000 1.025 167 K HN 0.279 nan 8.250 nan 0.000 0.463 168 I N 2.554 123.172 120.570 0.079 0.000 2.441 168 I HA -0.037 4.129 4.170 -0.006 0.000 0.287 168 I C 0.507 176.534 176.117 -0.150 0.000 1.049 168 I CA -0.317 60.967 61.300 -0.026 0.000 1.381 168 I CB 0.471 38.391 38.000 -0.134 0.000 1.409 168 I HN 0.473 nan 8.210 nan 0.000 0.523 169 N N 6.217 124.861 118.700 -0.093 0.000 2.415 169 N HA 0.063 4.800 4.740 -0.006 0.000 0.250 169 N C 0.000 175.438 175.510 -0.119 0.000 1.127 169 N CA 0.217 53.253 53.050 -0.024 0.000 0.945 169 N CB 0.279 38.824 38.487 0.097 0.000 1.196 169 N HN 0.396 nan 8.380 nan 0.000 0.499 170 Y N 1.624 121.984 120.300 0.101 0.000 2.490 170 Y HA 0.043 4.590 4.550 -0.005 0.000 0.281 170 Y C 1.493 177.434 175.900 0.069 0.000 1.174 170 Y CA 0.093 58.241 58.100 0.080 0.000 1.295 170 Y CB 0.651 39.159 38.460 0.080 0.000 1.062 170 Y HN 0.524 nan 8.280 nan 0.000 0.522 171 Q N -0.038 119.875 119.800 0.187 0.000 2.200 171 Q HA 0.102 4.439 4.340 -0.006 0.000 0.197 171 Q C 0.473 176.548 176.000 0.124 0.000 0.953 171 Q CA 0.756 56.642 55.803 0.140 0.000 0.851 171 Q CB 0.489 29.292 28.738 0.108 0.000 0.938 171 Q HN 0.228 nan 8.270 nan 0.000 0.488 172 S N -1.797 113.993 115.700 0.149 0.000 2.567 172 S HA 0.714 5.180 4.470 -0.006 0.000 0.270 172 S C -1.147 173.606 174.600 0.255 0.000 1.152 172 S CA -1.128 57.184 58.200 0.186 0.000 0.835 172 S CB 1.227 64.551 63.200 0.206 0.000 1.115 172 S HN 0.171 nan 8.310 nan 0.000 0.459 173 c N 1.506 120.183 118.600 0.127 0.000 2.994 173 c HA 0.753 5.320 4.570 -0.006 0.000 0.304 173 c C -2.766 171.167 174.090 -0.263 0.000 1.273 173 c CA -1.333 54.889 56.329 -0.179 0.000 1.537 173 c CB 1.711 44.068 42.510 -0.254 0.000 2.001 173 c HN 0.778 nan 8.230 nan 0.000 0.471 174 P HA 0.080 nan 4.420 nan 0.000 0.264 174 P C -0.911 176.297 177.300 -0.154 0.000 1.193 174 P CA 0.536 63.345 63.100 -0.486 0.000 0.763 174 P CB 0.291 31.525 31.700 -0.776 0.000 0.810 175 D N 3.219 123.608 120.400 -0.018 0.000 2.312 175 D HA 0.011 4.648 4.640 -0.006 0.000 0.252 175 D C 1.123 177.423 176.300 -0.000 0.000 1.150 175 D CA -0.523 53.474 54.000 -0.006 0.000 0.870 175 D CB 0.346 41.130 40.800 -0.027 0.000 1.153 175 D HN 0.442 nan 8.370 nan 0.000 0.457 176 W N 5.054 126.313 121.300 -0.069 0.000 2.392 176 W HA -0.089 4.568 4.660 -0.005 0.000 0.279 176 W C 1.048 177.548 176.519 -0.032 0.000 1.225 176 W CA 0.159 57.468 57.345 -0.060 0.000 1.233 176 W CB -0.405 29.022 29.460 -0.056 0.000 1.122 176 W HN 0.431 nan 8.180 nan 0.000 0.561 177 R N 0.945 121.004 120.500 -0.734 0.000 2.090 177 R HA 0.003 4.340 4.340 -0.006 0.000 0.219 177 R C 2.244 178.365 176.300 -0.300 0.000 1.100 177 R CA 0.959 56.631 56.100 -0.712 0.000 0.991 177 R CB 0.026 29.771 30.300 -0.925 0.000 0.893 177 R HN 0.128 nan 8.270 nan 0.000 0.443 178 K N -0.554 119.723 120.400 -0.205 0.000 2.284 178 K HA 0.023 4.340 4.320 -0.006 0.000 0.198 178 K C 0.788 177.387 176.600 -0.001 0.000 1.048 178 K CA 0.703 56.938 56.287 -0.087 0.000 0.987 178 K CB 0.372 32.836 32.500 -0.060 0.000 0.800 178 K HN 0.093 nan 8.250 nan 0.000 0.486 179 D N -0.325 120.092 120.400 0.028 0.000 3.032 179 D HA 0.067 4.703 4.640 -0.006 0.000 0.280 179 D C 0.626 176.983 176.300 0.095 0.000 1.381 179 D CA 0.661 54.736 54.000 0.126 0.000 1.068 179 D CB 0.388 41.315 40.800 0.212 0.000 1.148 179 D HN 0.240 nan 8.370 nan 0.000 0.401 180 c N -0.205 118.422 118.600 0.044 0.000 3.090 180 c HA 0.561 5.128 4.570 -0.006 0.000 0.347 180 c C 1.303 175.440 174.090 0.078 0.000 1.147 180 c CA -0.505 55.855 56.329 0.051 0.000 1.305 180 c CB 1.095 43.628 42.510 0.039 0.000 1.692 180 c HN 0.286 nan 8.230 nan 0.000 0.506 181 S N 0.447 116.222 115.700 0.125 0.000 2.496 181 S HA -0.006 4.461 4.470 -0.006 0.000 0.224 181 S C 0.460 175.116 174.600 0.093 0.000 0.996 181 S CA 0.629 58.948 58.200 0.198 0.000 0.927 181 S CB -0.480 62.863 63.200 0.238 0.000 0.774 181 S HN 0.809 nan 8.310 nan 0.000 0.524 182 N N 3.983 122.716 118.700 0.055 0.000 3.209 182 N HA 0.196 4.933 4.740 -0.006 0.000 0.309 182 N C -0.574 174.950 175.510 0.023 0.000 1.384 182 N CA -0.113 52.962 53.050 0.042 0.000 1.173 182 N CB -0.115 38.400 38.487 0.046 0.000 1.460 182 N HN 0.733 nan 8.380 nan 0.000 0.534 183 N N -0.982 117.708 118.700 -0.017 0.000 2.476 183 N HA 0.351 5.088 4.740 -0.006 0.000 0.276 183 N C -2.231 173.247 175.510 -0.053 0.000 1.204 183 N CA -1.406 51.587 53.050 -0.094 0.000 0.974 183 N CB 1.693 40.056 38.487 -0.206 0.000 1.204 183 N HN -0.244 nan 8.380 nan 0.000 0.543 184 P HA -0.150 nan 4.420 nan 0.000 0.216 184 P C 1.593 178.811 177.300 -0.137 0.000 1.153 184 P CA 0.946 64.062 63.100 0.027 0.000 0.858 184 P CB 0.244 31.803 31.700 -0.236 0.000 0.789 185 V N -0.654 118.888 119.914 -0.621 0.000 2.283 185 V HA -0.179 3.938 4.120 -0.006 0.000 0.243 185 V C 2.366 178.405 176.094 -0.090 0.000 1.039 185 V CA 2.279 64.142 62.300 -0.728 0.000 1.016 185 V CB -1.391 29.951 31.823 -0.801 0.000 0.650 185 V HN 0.124 nan 8.190 nan 0.000 0.449 186 S N 0.151 115.808 115.700 -0.071 0.000 2.370 186 S HA -0.188 4.278 4.470 -0.006 0.000 0.226 186 S C 2.002 176.607 174.600 0.009 0.000 1.033 186 S CA 1.639 59.820 58.200 -0.031 0.000 1.011 186 S CB -0.329 62.815 63.200 -0.094 0.000 0.852 186 S HN 0.361 nan 8.310 nan 0.000 0.457 187 V N 1.387 121.326 119.914 0.042 0.000 2.358 187 V HA -0.137 3.980 4.120 -0.006 0.000 0.246 187 V C 1.860 177.918 176.094 -0.061 0.000 1.047 187 V CA 1.735 64.076 62.300 0.068 0.000 1.035 187 V CB -0.792 31.159 31.823 0.214 0.000 0.658 187 V HN 0.499 nan 8.190 nan 0.000 0.452 188 F N 0.112 119.855 119.950 -0.345 0.000 2.065 188 F HA -0.244 4.279 4.527 -0.007 0.000 0.298 188 F C 2.051 177.547 175.800 -0.505 0.000 1.112 188 F CA 1.942 59.437 58.000 -0.842 0.000 1.212 188 F CB -0.472 38.072 39.000 -0.759 0.000 0.975 188 F HN 0.163 nan 8.300 nan 0.000 0.476 189 W N 0.841 122.060 121.300 -0.134 0.000 2.388 189 W HA -0.106 4.549 4.660 -0.007 0.000 0.294 189 W C 2.655 179.010 176.519 -0.273 0.000 1.212 189 W CA 1.256 58.478 57.345 -0.206 0.000 1.271 189 W CB -0.460 28.983 29.460 -0.029 0.000 1.126 189 W HN -0.023 nan 8.180 nan 0.000 0.535 190 K N 0.061 120.448 120.400 -0.021 0.000 2.032 190 K HA -0.185 4.132 4.320 -0.006 0.000 0.209 190 K C 1.828 178.359 176.600 -0.115 0.000 1.048 190 K CA 2.230 58.474 56.287 -0.071 0.000 0.927 190 K CB -0.450 32.008 32.500 -0.071 0.000 0.712 190 K HN -0.043 nan 8.250 nan 0.000 0.441 191 T N 0.831 115.264 114.554 -0.201 0.000 2.674 191 T HA -0.134 4.213 4.350 -0.006 0.000 0.265 191 T C 1.870 176.422 174.700 -0.247 0.000 1.039 191 T CA 1.832 63.803 62.100 -0.215 0.000 1.150 191 T CB -0.353 68.363 68.868 -0.254 0.000 0.864 191 T HN 0.295 nan 8.240 nan 0.000 0.427 192 V N 0.179 119.833 119.914 -0.434 0.000 2.548 192 V HA -0.055 4.061 4.120 -0.006 0.000 0.249 192 V C 2.392 178.423 176.094 -0.106 0.000 1.055 192 V CA 1.619 63.708 62.300 -0.352 0.000 1.065 192 V CB -1.108 30.337 31.823 -0.628 0.000 0.681 192 V HN 0.305 nan 8.190 nan 0.000 0.462 193 S N 0.184 115.849 115.700 -0.058 0.000 2.368 193 S HA -0.133 4.334 4.470 -0.006 0.000 0.224 193 S C 2.084 176.725 174.600 0.069 0.000 1.029 193 S CA 1.849 60.077 58.200 0.047 0.000 0.988 193 S CB -0.484 62.727 63.200 0.018 0.000 0.838 193 S HN 0.663 nan 8.310 nan 0.000 0.462 194 R N 1.181 121.684 120.500 0.006 0.000 2.080 194 R HA -0.062 4.274 4.340 -0.006 0.000 0.236 194 R C 2.427 178.743 176.300 0.027 0.000 1.137 194 R CA 1.421 57.526 56.100 0.007 0.000 0.943 194 R CB -0.150 30.138 30.300 -0.021 0.000 0.846 194 R HN 0.303 nan 8.270 nan 0.000 0.431 195 R N -0.809 119.703 120.500 0.019 0.000 2.096 195 R HA -0.150 4.187 4.340 -0.006 0.000 0.235 195 R C 2.201 178.564 176.300 0.104 0.000 1.127 195 R CA 1.485 57.606 56.100 0.034 0.000 0.968 195 R CB -0.419 29.882 30.300 0.002 0.000 0.861 195 R HN 0.210 nan 8.270 nan 0.000 0.440 196 F N 1.388 121.318 119.950 -0.032 0.000 2.102 196 F HA -0.122 4.402 4.527 -0.006 0.000 0.298 196 F C 2.360 178.165 175.800 0.008 0.000 1.105 196 F CA 1.226 59.225 58.000 -0.002 0.000 1.239 196 F CB -0.570 38.446 39.000 0.026 0.000 0.991 196 F HN -0.010 nan 8.300 nan 0.000 0.474 197 A N -0.171 122.697 122.820 0.079 0.000 1.908 197 A HA -0.228 4.089 4.320 -0.006 0.000 0.218 197 A C 2.137 179.687 177.584 -0.056 0.000 1.181 197 A CA 1.902 53.932 52.037 -0.011 0.000 0.627 197 A CB -0.942 18.076 19.000 0.031 0.000 0.818 197 A HN 0.517 nan 8.150 nan 0.000 0.445 198 E N -0.534 119.649 120.200 -0.029 0.000 2.160 198 E HA -0.122 4.225 4.350 -0.006 0.000 0.195 198 E C 2.076 178.640 176.600 -0.060 0.000 0.991 198 E CA 0.900 57.279 56.400 -0.036 0.000 0.810 198 E CB -0.218 29.471 29.700 -0.019 0.000 0.742 198 E HN 0.645 nan 8.360 nan 0.000 0.466 199 A N 1.093 123.859 122.820 -0.091 0.000 2.123 199 A HA 0.255 4.572 4.320 -0.006 0.000 0.214 199 A C 1.260 178.756 177.584 -0.146 0.000 1.152 199 A CA 0.464 52.434 52.037 -0.111 0.000 0.728 199 A CB -0.023 18.905 19.000 -0.120 0.000 0.814 199 A HN 0.218 nan 8.150 nan 0.000 0.464 200 A N -0.433 122.279 122.820 -0.180 0.000 2.483 200 A HA 0.439 4.755 4.320 -0.006 0.000 0.238 200 A C 0.511 178.038 177.584 -0.096 0.000 1.070 200 A CA 0.386 52.323 52.037 -0.166 0.000 0.770 200 A CB -0.610 18.289 19.000 -0.170 0.000 1.008 200 A HN 1.468 nan 8.150 nan 0.000 0.497 201 c N 0.617 119.172 118.600 -0.075 0.000 3.323 201 c HA 0.846 5.413 4.570 -0.006 0.000 0.324 201 c C 0.222 174.290 174.090 -0.037 0.000 1.428 201 c CA 0.360 56.660 56.329 -0.048 0.000 1.368 201 c CB 0.794 43.282 42.510 -0.037 0.000 1.731 201 c HN 1.302 nan 8.230 nan 0.000 0.455 202 D N -0.036 120.348 120.400 -0.028 0.000 3.996 202 D HA -0.237 4.400 4.640 -0.006 0.000 0.140 202 D C -0.327 175.944 176.300 -0.047 0.000 0.829 202 D CA 2.287 56.275 54.000 -0.020 0.000 1.111 202 D CB -1.145 39.658 40.800 0.005 0.000 0.516 202 D HN 1.181 nan 8.370 nan 0.000 0.517 203 V N 0.704 120.588 119.914 -0.051 0.000 2.370 203 V HA 0.557 4.673 4.120 -0.006 0.000 0.279 203 V C 0.072 176.047 176.094 -0.199 0.000 1.029 203 V CA -0.733 61.474 62.300 -0.155 0.000 0.870 203 V CB 1.444 33.164 31.823 -0.171 0.000 0.984 203 V HN 0.397 nan 8.190 nan 0.000 0.451 204 V N 5.044 124.804 119.914 -0.257 0.000 2.398 204 V HA 0.425 4.542 4.120 -0.006 0.000 0.286 204 V C -0.386 175.471 176.094 -0.394 0.000 1.026 204 V CA -0.659 61.521 62.300 -0.200 0.000 0.868 204 V CB 1.275 33.035 31.823 -0.105 0.000 0.982 204 V HN 0.912 nan 8.190 nan 0.000 0.443 205 H N 2.310 121.217 119.070 -0.272 0.000 2.479 205 H HA 0.719 5.271 4.556 -0.006 0.000 0.335 205 H C -0.410 174.638 175.328 -0.466 0.000 1.142 205 H CA -0.478 55.238 56.048 -0.553 0.000 1.234 205 H CB 1.929 31.116 29.762 -0.958 0.000 1.503 205 H HN 0.459 nan 8.280 nan 0.000 0.510 206 V N 4.381 124.035 119.914 -0.432 0.000 2.577 206 V HA 0.320 4.436 4.120 -0.006 0.000 0.303 206 V C -0.836 175.059 176.094 -0.332 0.000 1.042 206 V CA -0.715 61.346 62.300 -0.399 0.000 0.872 206 V CB 1.385 32.843 31.823 -0.609 0.000 0.998 206 V HN 0.746 nan 8.190 nan 0.000 0.423 207 M N 7.156 126.648 119.600 -0.181 0.000 2.144 207 M HA 0.525 5.001 4.480 -0.006 0.000 0.356 207 M C -1.098 175.188 176.300 -0.023 0.000 1.217 207 M CA -0.153 55.133 55.300 -0.023 0.000 1.087 207 M CB 1.192 33.833 32.600 0.069 0.000 1.609 207 M HN 0.484 nan 8.290 nan 0.000 0.467 208 L N 1.620 122.847 121.223 0.007 0.000 2.341 208 L HA 0.458 4.794 4.340 -0.006 0.000 0.267 208 L C -0.351 176.540 176.870 0.035 0.000 1.009 208 L CA -1.015 53.843 54.840 0.031 0.000 0.819 208 L CB 1.941 44.038 42.059 0.062 0.000 1.323 208 L HN 0.485 nan 8.230 nan 0.000 0.425 209 D N 1.075 121.500 120.400 0.041 0.000 2.365 209 D HA 0.163 4.800 4.640 -0.006 0.000 0.237 209 D C 0.983 177.280 176.300 -0.004 0.000 1.190 209 D CA -0.065 53.945 54.000 0.017 0.000 0.867 209 D CB 1.764 42.580 40.800 0.026 0.000 1.050 209 D HN 0.667 nan 8.370 nan 0.000 0.491 210 G N 2.151 110.923 108.800 -0.047 0.000 2.882 210 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.206 210 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.206 210 G C 0.910 175.743 174.900 -0.112 0.000 1.155 210 G CA 0.501 45.529 45.100 -0.120 0.000 0.800 210 G HN 0.459 nan 8.290 nan 0.000 0.524 211 S N -1.087 114.580 115.700 -0.055 0.000 2.730 211 S HA 0.361 4.828 4.470 -0.006 0.000 0.244 211 S C 0.582 175.174 174.600 -0.014 0.000 1.022 211 S CA -0.646 57.532 58.200 -0.038 0.000 1.014 211 S CB 0.633 63.819 63.200 -0.022 0.000 0.963 211 S HN 0.084 nan 8.310 nan 0.000 0.540 212 R N 3.539 124.035 120.500 -0.007 0.000 2.202 212 R HA 0.293 4.630 4.340 -0.006 0.000 0.334 212 R C -0.157 176.146 176.300 0.005 0.000 1.036 212 R CA 0.070 56.173 56.100 0.006 0.000 0.878 212 R CB 1.135 31.446 30.300 0.019 0.000 1.067 212 R HN 0.566 nan 8.270 nan 0.000 0.457 213 S N 4.083 119.785 115.700 0.005 0.000 2.466 213 S HA 0.116 4.583 4.470 -0.006 0.000 0.286 213 S C -0.085 174.522 174.600 0.011 0.000 1.221 213 S CA -0.376 57.829 58.200 0.007 0.000 1.091 213 S CB 0.422 63.626 63.200 0.006 0.000 0.956 213 S HN 0.545 nan 8.310 nan 0.000 0.501 214 K N 2.305 122.716 120.400 0.019 0.000 2.838 214 K HA -0.070 4.247 4.320 -0.006 0.000 0.486 214 K C 0.240 176.864 176.600 0.039 0.000 1.156 214 K CA 0.282 56.581 56.287 0.020 0.000 0.809 214 K CB -2.126 30.371 32.500 -0.005 0.000 1.880 214 K HN 0.716 nan 8.250 nan 0.000 0.439 215 I N -0.053 120.558 120.570 0.070 0.000 2.127 215 I HA -0.181 3.986 4.170 -0.006 0.000 0.241 215 I C 1.313 177.539 176.117 0.181 0.000 1.075 215 I CA 1.387 62.746 61.300 0.097 0.000 1.334 215 I CB -0.056 37.996 38.000 0.087 0.000 1.040 215 I HN 0.333 nan 8.210 nan 0.000 0.405 216 F N 2.183 122.173 119.950 0.067 0.000 2.405 216 F HA 0.311 4.835 4.527 -0.005 0.000 0.355 216 F C -0.262 175.580 175.800 0.071 0.000 1.121 216 F CA -1.255 56.805 58.000 0.100 0.000 1.112 216 F CB 0.472 39.524 39.000 0.087 0.000 1.126 216 F HN -0.106 nan 8.300 nan 0.000 0.481 217 D N 5.632 125.663 120.400 -0.615 0.000 2.427 217 D HA 0.149 4.785 4.640 -0.006 0.000 0.226 217 D C 1.036 176.781 176.300 -0.924 0.000 1.076 217 D CA -0.315 53.351 54.000 -0.558 0.000 0.849 217 D CB 1.206 41.876 40.800 -0.216 0.000 1.052 217 D HN 0.694 nan 8.370 nan 0.000 0.515 218 K N 2.519 122.387 120.400 -0.887 0.000 2.189 218 K HA -0.197 4.120 4.320 -0.006 0.000 0.207 218 K C 0.150 176.599 176.600 -0.252 0.000 1.046 218 K CA 1.568 57.545 56.287 -0.518 0.000 0.928 218 K CB 0.215 32.640 32.500 -0.125 0.000 0.720 218 K HN 0.448 nan 8.250 nan 0.000 0.458 219 D N 0.274 120.559 120.400 -0.192 0.000 2.369 219 D HA -0.006 4.631 4.640 -0.006 0.000 0.211 219 D C 0.488 176.748 176.300 -0.066 0.000 1.077 219 D CA 0.207 54.169 54.000 -0.064 0.000 0.842 219 D CB 0.458 41.272 40.800 0.023 0.000 0.947 219 D HN 0.274 nan 8.370 nan 0.000 0.509 220 S N -0.510 115.109 115.700 -0.135 0.000 2.617 220 S HA 0.089 4.556 4.470 -0.006 0.000 0.259 220 S C 1.533 176.049 174.600 -0.140 0.000 1.301 220 S CA -0.173 57.960 58.200 -0.112 0.000 0.984 220 S CB 1.258 64.412 63.200 -0.076 0.000 0.954 220 S HN -0.043 nan 8.310 nan 0.000 0.572 221 T N 0.725 115.178 114.554 -0.169 0.000 2.821 221 T HA -0.057 4.290 4.350 -0.006 0.000 0.267 221 T C 1.268 175.916 174.700 -0.086 0.000 1.046 221 T CA 1.462 63.463 62.100 -0.165 0.000 1.139 221 T CB -0.624 68.115 68.868 -0.215 0.000 0.871 221 T HN 0.597 nan 8.240 nan 0.000 0.454 222 F N 2.490 122.323 119.950 -0.195 0.000 2.069 222 F HA 0.019 4.542 4.527 -0.005 0.000 0.298 222 F C 2.380 178.170 175.800 -0.017 0.000 1.113 222 F CA 1.436 59.366 58.000 -0.118 0.000 1.214 222 F CB -0.945 37.994 39.000 -0.102 0.000 0.978 222 F HN 0.162 nan 8.300 nan 0.000 0.474 223 G N -1.357 107.295 108.800 -0.248 0.000 2.484 223 G HA2 -0.126 3.831 3.960 -0.006 0.000 0.218 223 G HA3 -0.126 3.831 3.960 -0.006 0.000 0.218 223 G C 1.530 176.353 174.900 -0.128 0.000 1.130 223 G CA 0.942 45.871 45.100 -0.285 0.000 0.784 223 G HN 0.545 nan 8.290 nan 0.000 0.543 224 S N -1.238 114.426 115.700 -0.060 0.000 2.527 224 S HA 0.205 4.672 4.470 -0.006 0.000 0.227 224 S C 1.852 176.549 174.600 0.162 0.000 1.059 224 S CA 0.713 58.976 58.200 0.104 0.000 0.919 224 S CB 0.488 63.681 63.200 -0.011 0.000 0.805 224 S HN 0.034 nan 8.310 nan 0.000 0.500 225 V N 1.483 121.407 119.914 0.016 0.000 2.743 225 V HA 0.130 4.246 4.120 -0.006 0.000 0.237 225 V C 2.601 178.680 176.094 -0.025 0.000 1.113 225 V CA 0.859 63.162 62.300 0.005 0.000 1.141 225 V CB -0.524 31.276 31.823 -0.037 0.000 0.873 225 V HN 0.349 nan 8.190 nan 0.000 0.486 226 Q N 0.458 120.202 119.800 -0.094 0.000 2.049 226 Q HA -0.144 4.193 4.340 -0.006 0.000 0.198 226 Q C 2.343 178.222 176.000 -0.202 0.000 0.971 226 Q CA 2.100 57.855 55.803 -0.081 0.000 0.833 226 Q CB -0.354 28.424 28.738 0.068 0.000 0.896 226 Q HN 0.669 nan 8.270 nan 0.000 0.434 227 V N -1.573 118.034 119.914 -0.513 0.000 2.392 227 V HA -0.274 3.842 4.120 -0.006 0.000 0.249 227 V C 1.298 177.139 176.094 -0.422 0.000 1.059 227 V CA 2.126 64.075 62.300 -0.584 0.000 1.051 227 V CB -1.000 30.308 31.823 -0.859 0.000 0.658 227 V HN 0.343 nan 8.190 nan 0.000 0.455 228 H N 0.312 119.291 119.070 -0.151 0.000 2.551 228 H HA 0.228 4.781 4.556 -0.005 0.000 0.266 228 H C 1.600 176.883 175.328 -0.075 0.000 0.977 228 H CA 0.944 56.932 56.048 -0.100 0.000 1.163 228 H CB -0.005 29.705 29.762 -0.086 0.000 1.381 228 H HN 0.463 nan 8.280 nan 0.000 0.581 229 N N 0.376 119.077 118.700 0.002 0.000 2.187 229 N HA 0.077 4.813 4.740 -0.006 0.000 0.212 229 N C -0.489 175.006 175.510 -0.026 0.000 1.152 229 N CA 0.037 53.084 53.050 -0.005 0.000 0.872 229 N CB 1.118 39.605 38.487 -0.001 0.000 1.025 229 N HN 0.240 nan 8.380 nan 0.000 0.514 230 L N 2.150 123.346 121.223 -0.045 0.000 2.477 230 L HA 0.069 4.406 4.340 -0.006 0.000 0.272 230 L C 0.471 177.319 176.870 -0.037 0.000 1.157 230 L CA 0.202 55.015 54.840 -0.045 0.000 0.889 230 L CB 0.375 42.403 42.059 -0.052 0.000 1.158 230 L HN -0.154 nan 8.230 nan 0.000 0.473 231 Q N 5.871 125.650 119.800 -0.035 0.000 2.322 231 Q HA 0.195 4.532 4.340 -0.006 0.000 0.256 231 Q C -1.503 174.481 176.000 -0.028 0.000 0.960 231 Q CA -1.938 53.849 55.803 -0.028 0.000 0.934 231 Q CB 1.491 30.212 28.738 -0.027 0.000 1.200 231 Q HN 0.374 nan 8.270 nan 0.000 0.435 232 P HA -0.176 nan 4.420 nan 0.000 0.218 232 P C 0.363 177.652 177.300 -0.019 0.000 1.146 232 P CA 1.165 64.252 63.100 -0.021 0.000 0.813 232 P CB 0.571 32.261 31.700 -0.017 0.000 0.778 233 E N -0.188 120.001 120.200 -0.018 0.000 2.268 233 E HA -0.118 4.229 4.350 -0.006 0.000 0.195 233 E C 1.798 178.388 176.600 -0.018 0.000 0.995 233 E CA 1.190 57.580 56.400 -0.016 0.000 0.836 233 E CB -0.224 29.467 29.700 -0.015 0.000 0.763 233 E HN 0.392 nan 8.360 nan 0.000 0.491 234 K N -0.914 119.473 120.400 -0.023 0.000 2.380 234 K HA 0.206 4.523 4.320 -0.006 0.000 0.200 234 K C -0.127 176.455 176.600 -0.030 0.000 1.201 234 K CA 0.052 56.323 56.287 -0.026 0.000 0.916 234 K CB 1.122 33.602 32.500 -0.033 0.000 1.187 234 K HN -0.168 nan 8.250 nan 0.000 0.498 235 V N 3.409 123.303 119.914 -0.033 0.000 2.406 235 V HA 0.057 4.174 4.120 -0.006 0.000 0.272 235 V C 0.653 176.727 176.094 -0.033 0.000 1.043 235 V CA -0.208 62.068 62.300 -0.039 0.000 0.915 235 V CB 1.448 33.244 31.823 -0.045 0.000 0.988 235 V HN 0.210 nan 8.190 nan 0.000 0.466 236 Q N 2.239 122.017 119.800 -0.036 0.000 2.165 236 Q HA 0.139 4.476 4.340 -0.006 0.000 0.197 236 Q C 0.541 176.520 176.000 -0.036 0.000 0.952 236 Q CA 0.886 56.672 55.803 -0.029 0.000 0.848 236 Q CB 0.277 29.001 28.738 -0.024 0.000 0.931 236 Q HN 0.765 nan 8.270 nan 0.000 0.470 237 T N 1.061 115.578 114.554 -0.061 0.000 2.971 237 T HA 0.474 4.821 4.350 -0.006 0.000 0.304 237 T C -1.192 173.434 174.700 -0.123 0.000 1.038 237 T CA -0.623 61.427 62.100 -0.084 0.000 1.007 237 T CB 1.846 70.649 68.868 -0.108 0.000 1.055 237 T HN 0.002 nan 8.240 nan 0.000 0.451 238 L N 3.058 124.233 121.223 -0.079 0.000 2.272 238 L HA 0.618 4.955 4.340 -0.006 0.000 0.289 238 L C -0.035 176.687 176.870 -0.246 0.000 1.032 238 L CA -0.221 54.562 54.840 -0.095 0.000 0.810 238 L CB 0.872 42.985 42.059 0.091 0.000 1.205 238 L HN 0.724 nan 8.230 nan 0.000 0.422 239 E N 4.614 124.578 120.200 -0.393 0.000 2.129 239 E HA 0.671 5.017 4.350 -0.006 0.000 0.268 239 E C -1.191 175.144 176.600 -0.442 0.000 0.900 239 E CA -0.828 55.296 56.400 -0.460 0.000 0.755 239 E CB 1.414 30.876 29.700 -0.397 0.000 1.117 239 E HN 0.827 nan 8.360 nan 0.000 0.410 240 A N 4.892 127.487 122.820 -0.375 0.000 2.301 240 A HA 0.381 4.698 4.320 -0.006 0.000 0.298 240 A C -1.247 176.329 177.584 -0.012 0.000 1.185 240 A CA -0.569 51.363 52.037 -0.174 0.000 0.830 240 A CB 0.355 19.383 19.000 0.046 0.000 1.112 240 A HN 0.620 nan 8.150 nan 0.000 0.508 241 W N 2.913 124.141 121.300 -0.121 0.000 2.278 241 W HA 0.453 5.110 4.660 -0.005 0.000 0.317 241 W C -0.808 175.617 176.519 -0.155 0.000 1.030 241 W CA -1.132 56.108 57.345 -0.176 0.000 1.334 241 W CB 1.093 30.399 29.460 -0.256 0.000 1.215 241 W HN 0.338 nan 8.180 nan 0.000 0.405 242 V N 6.601 126.563 119.914 0.082 0.000 2.353 242 V HA 0.146 4.263 4.120 -0.006 0.000 0.264 242 V C 0.513 176.616 176.094 0.015 0.000 1.049 242 V CA -0.598 61.723 62.300 0.034 0.000 0.896 242 V CB 0.217 32.056 31.823 0.027 0.000 1.025 242 V HN 0.128 nan 8.190 nan 0.000 0.475 243 I N 4.844 125.409 120.570 -0.008 0.000 2.396 243 I HA 0.214 4.381 4.170 -0.006 0.000 0.289 243 I C 0.780 176.919 176.117 0.037 0.000 1.056 243 I CA 0.022 61.309 61.300 -0.021 0.000 1.365 243 I CB -0.120 37.857 38.000 -0.040 0.000 1.407 243 I HN 0.561 nan 8.210 nan 0.000 0.509 244 H N 4.725 123.723 119.070 -0.120 0.000 2.690 244 H HA 0.357 4.910 4.556 -0.005 0.000 0.314 244 H C 0.554 175.872 175.328 -0.017 0.000 1.069 244 H CA -0.328 55.687 56.048 -0.055 0.000 1.436 244 H CB 1.320 31.064 29.762 -0.031 0.000 1.462 244 H HN 0.784 nan 8.280 nan 0.000 0.511 245 G N 1.817 110.651 108.800 0.058 0.000 2.487 245 G HA2 0.542 4.498 3.960 -0.006 0.000 0.314 245 G HA3 0.542 4.498 3.960 -0.006 0.000 0.314 245 G C -0.160 174.765 174.900 0.041 0.000 1.267 245 G CA 0.037 45.161 45.100 0.040 0.000 0.937 245 G HN 0.889 nan 8.290 nan 0.000 0.481 246 G N 1.382 110.210 108.800 0.047 0.000 2.350 246 G HA2 0.041 3.998 3.960 -0.006 0.000 0.282 246 G HA3 0.041 3.998 3.960 -0.006 0.000 0.282 246 G C -0.088 174.840 174.900 0.046 0.000 1.314 246 G CA -1.065 44.060 45.100 0.041 0.000 0.915 246 G HN 0.592 nan 8.290 nan 0.000 0.499 247 R N 1.003 121.527 120.500 0.039 0.000 3.385 247 R HA 0.233 4.570 4.340 -0.006 0.000 0.236 247 R C -0.418 175.908 176.300 0.044 0.000 1.663 247 R CA 0.234 56.357 56.100 0.037 0.000 1.444 247 R CB -0.487 29.829 30.300 0.028 0.000 1.218 247 R HN 0.498 nan 8.270 nan 0.000 0.575 248 E N 0.703 120.940 120.200 0.062 0.000 7.468 248 E HA -0.134 4.213 4.350 -0.006 0.000 0.282 248 E C -0.689 175.963 176.600 0.085 0.000 0.816 248 E CA 0.628 57.075 56.400 0.079 0.000 1.479 248 E CB -0.502 29.232 29.700 0.055 0.000 0.915 248 E HN 0.383 nan 8.360 nan 0.000 0.264 249 D N 0.431 120.911 120.400 0.134 0.000 3.137 249 D HA 0.150 4.787 4.640 -0.006 0.000 0.236 249 D C 0.737 177.132 176.300 0.159 0.000 1.557 249 D CA 0.192 54.268 54.000 0.128 0.000 1.305 249 D CB 0.026 40.893 40.800 0.113 0.000 1.065 249 D HN 0.301 nan 8.370 nan 0.000 0.290 250 S N 0.106 115.978 115.700 0.287 0.000 2.816 250 S HA 0.514 4.981 4.470 -0.006 0.000 0.253 250 S C 0.649 175.444 174.600 0.326 0.000 1.055 250 S CA -0.687 57.670 58.200 0.263 0.000 1.032 250 S CB 1.579 64.883 63.200 0.174 0.000 1.270 250 S HN 0.224 nan 8.310 nan 0.000 0.587 251 R N 0.720 121.416 120.500 0.326 0.000 3.378 251 R HA 0.494 4.830 4.340 -0.006 0.000 0.224 251 R C -1.292 175.252 176.300 0.407 0.000 1.689 251 R CA -0.535 55.744 56.100 0.299 0.000 0.985 251 R CB -0.559 29.834 30.300 0.155 0.000 1.957 251 R HN 0.438 nan 8.270 nan 0.000 0.541 252 D N 1.259 121.812 120.400 0.255 0.000 2.508 252 D HA 0.152 4.788 4.640 -0.006 0.000 0.224 252 D C 0.905 177.289 176.300 0.140 0.000 1.171 252 D CA -0.170 53.959 54.000 0.215 0.000 1.006 252 D CB -0.024 40.871 40.800 0.158 0.000 1.073 252 D HN 0.460 nan 8.370 nan 0.000 0.513 253 L N 1.518 122.814 121.223 0.123 0.000 2.642 253 L HA -0.103 4.233 4.340 -0.006 0.000 0.236 253 L C 1.961 178.868 176.870 0.061 0.000 1.169 253 L CA 0.111 54.971 54.840 0.033 0.000 0.851 253 L CB -0.230 41.761 42.059 -0.113 0.000 0.968 253 L HN 0.455 nan 8.230 nan 0.000 0.453 254 c N 0.233 118.886 118.600 0.088 0.000 2.522 254 c HA -0.051 4.516 4.570 -0.006 0.000 0.271 254 c C 2.156 176.314 174.090 0.113 0.000 1.425 254 c CA 0.186 56.582 56.329 0.111 0.000 1.751 254 c CB -0.865 41.704 42.510 0.098 0.000 1.775 254 c HN 0.618 nan 8.230 nan 0.000 0.557 255 Q N 0.312 120.164 119.800 0.087 0.000 2.175 255 Q HA 0.182 4.519 4.340 -0.006 0.000 0.225 255 Q C -0.618 175.417 176.000 0.057 0.000 0.837 255 Q CA -0.041 55.805 55.803 0.071 0.000 1.032 255 Q CB -0.267 28.509 28.738 0.063 0.000 1.137 255 Q HN 0.558 nan 8.270 nan 0.000 0.483 256 D N 2.555 122.990 120.400 0.058 0.000 2.458 256 D HA 0.050 4.687 4.640 -0.006 0.000 0.243 256 D C -1.504 174.826 176.300 0.050 0.000 1.146 256 D CA -1.438 52.592 54.000 0.049 0.000 0.877 256 D CB 1.387 42.215 40.800 0.046 0.000 1.176 256 D HN -0.102 nan 8.370 nan 0.000 0.461 257 P HA -0.239 nan 4.420 nan 0.000 0.218 257 P C 1.222 178.554 177.300 0.053 0.000 1.154 257 P CA 1.963 65.087 63.100 0.039 0.000 0.872 257 P CB -0.166 31.555 31.700 0.035 0.000 0.790 258 T N -3.820 110.786 114.554 0.086 0.000 2.915 258 T HA -0.087 4.260 4.350 -0.006 0.000 0.269 258 T C 1.728 176.515 174.700 0.146 0.000 1.071 258 T CA 0.845 63.043 62.100 0.163 0.000 1.132 258 T CB -0.856 68.134 68.868 0.202 0.000 0.878 258 T HN -0.102 nan 8.240 nan 0.000 0.479 259 I N 1.183 121.799 120.570 0.077 0.000 2.333 259 I HA 0.036 4.203 4.170 -0.006 0.000 0.246 259 I C 2.507 178.538 176.117 -0.143 0.000 1.106 259 I CA 0.964 62.268 61.300 0.007 0.000 1.411 259 I CB -0.818 37.252 38.000 0.117 0.000 1.082 259 I HN 0.233 nan 8.210 nan 0.000 0.420 260 K N 0.740 121.101 120.400 -0.065 0.000 2.209 260 K HA -0.194 4.122 4.320 -0.006 0.000 0.204 260 K C 1.886 178.388 176.600 -0.163 0.000 1.048 260 K CA 0.912 57.140 56.287 -0.099 0.000 0.940 260 K CB -0.150 32.333 32.500 -0.028 0.000 0.729 260 K HN 0.455 nan 8.250 nan 0.000 0.451 261 E N 0.795 120.923 120.200 -0.120 0.000 2.047 261 E HA -0.168 4.178 4.350 -0.006 0.000 0.191 261 E C 2.017 178.425 176.600 -0.319 0.000 0.987 261 E CA 0.566 56.901 56.400 -0.109 0.000 0.799 261 E CB 0.008 29.744 29.700 0.060 0.000 0.752 261 E HN 0.061 nan 8.360 nan 0.000 0.449 262 L N 1.913 122.774 121.223 -0.604 0.000 2.042 262 L HA -0.210 4.126 4.340 -0.006 0.000 0.210 262 L C 2.240 178.523 176.870 -0.979 0.000 1.076 262 L CA 2.248 56.426 54.840 -1.104 0.000 0.749 262 L CB -0.640 40.644 42.059 -1.291 0.000 0.893 262 L HN 0.221 nan 8.230 nan 0.000 0.432 263 E N -0.926 118.648 120.200 -1.042 0.000 2.058 263 E HA -0.224 4.123 4.350 -0.006 0.000 0.194 263 E C 2.024 178.356 176.600 -0.446 0.000 0.997 263 E CA 1.631 57.447 56.400 -0.973 0.000 0.801 263 E CB -0.108 29.261 29.700 -0.553 0.000 0.746 263 E HN 0.626 nan 8.360 nan 0.000 0.450 264 S N 0.625 116.137 115.700 -0.313 0.000 2.368 264 S HA -0.136 4.331 4.470 -0.006 0.000 0.225 264 S C 1.998 176.492 174.600 -0.178 0.000 1.030 264 S CA 1.187 59.278 58.200 -0.182 0.000 0.999 264 S CB -0.275 62.852 63.200 -0.122 0.000 0.844 264 S HN 0.295 nan 8.310 nan 0.000 0.459 265 I N 1.793 122.221 120.570 -0.236 0.000 2.099 265 I HA -0.234 3.933 4.170 -0.006 0.000 0.239 265 I C 2.418 178.417 176.117 -0.196 0.000 1.066 265 I CA 1.661 62.843 61.300 -0.198 0.000 1.324 265 I CB -0.514 37.329 38.000 -0.261 0.000 1.037 265 I HN 0.351 nan 8.210 nan 0.000 0.401 266 I N -1.650 118.758 120.570 -0.269 0.000 2.546 266 I HA -0.130 4.037 4.170 -0.006 0.000 0.255 266 I C 2.411 178.475 176.117 -0.089 0.000 1.163 266 I CA 1.290 62.491 61.300 -0.166 0.000 1.457 266 I CB -0.242 37.686 38.000 -0.120 0.000 1.092 266 I HN -0.000 nan 8.210 nan 0.000 0.434 267 S N 1.280 116.920 115.700 -0.099 0.000 2.368 267 S HA -0.143 4.323 4.470 -0.006 0.000 0.225 267 S C 1.950 176.524 174.600 -0.042 0.000 1.030 267 S CA 1.521 59.693 58.200 -0.048 0.000 0.999 267 S CB -0.297 62.874 63.200 -0.049 0.000 0.844 267 S HN 0.494 nan 8.310 nan 0.000 0.459 268 K N 0.735 121.102 120.400 -0.056 0.000 2.209 268 K HA 0.029 4.345 4.320 -0.006 0.000 0.204 268 K C 1.651 178.235 176.600 -0.028 0.000 1.048 268 K CA 0.766 57.031 56.287 -0.037 0.000 0.940 268 K CB -0.032 32.447 32.500 -0.035 0.000 0.729 268 K HN 0.229 nan 8.250 nan 0.000 0.451 269 R N 0.768 121.247 120.500 -0.036 0.000 2.335 269 R HA 0.044 4.381 4.340 -0.006 0.000 0.223 269 R C 0.008 176.294 176.300 -0.023 0.000 0.940 269 R CA 0.014 56.097 56.100 -0.027 0.000 1.086 269 R CB -0.512 29.765 30.300 -0.039 0.000 1.073 269 R HN 0.320 nan 8.270 nan 0.000 0.504 270 N N 1.065 119.753 118.700 -0.020 0.000 2.727 270 N HA -0.197 4.540 4.740 -0.006 0.000 0.249 270 N C -1.005 174.498 175.510 -0.012 0.000 1.048 270 N CA 0.213 53.255 53.050 -0.014 0.000 0.714 270 N CB -0.515 37.965 38.487 -0.012 0.000 0.959 270 N HN 0.252 nan 8.380 nan 0.000 0.544 271 I N 0.943 121.507 120.570 -0.011 0.000 2.530 271 I HA 0.168 4.334 4.170 -0.006 0.000 0.297 271 I C 0.594 176.724 176.117 0.022 0.000 1.011 271 I CA -0.665 60.633 61.300 -0.003 0.000 1.107 271 I CB 1.866 39.859 38.000 -0.011 0.000 1.285 271 I HN 0.115 nan 8.210 nan 0.000 0.436 272 Q N 3.966 123.777 119.800 0.019 0.000 2.297 272 Q HA 0.209 4.545 4.340 -0.006 0.000 0.267 272 Q C -1.353 174.695 176.000 0.079 0.000 1.006 272 Q CA -0.133 55.691 55.803 0.034 0.000 0.896 272 Q CB 0.780 29.517 28.738 -0.001 0.000 1.186 272 Q HN 0.441 nan 8.270 nan 0.000 0.392 273 F N 2.697 122.613 119.950 -0.056 0.000 2.415 273 F HA 0.387 4.911 4.527 -0.005 0.000 0.348 273 F C -0.420 175.355 175.800 -0.042 0.000 1.119 273 F CA -0.278 57.684 58.000 -0.063 0.000 1.069 273 F CB 1.505 40.461 39.000 -0.073 0.000 1.124 273 F HN 0.376 nan 8.300 nan 0.000 0.472 274 S N 5.792 121.041 115.700 -0.751 0.000 2.513 274 S HA 0.697 5.164 4.470 -0.006 0.000 0.299 274 S C -1.430 172.648 174.600 -0.872 0.000 1.087 274 S CA -0.518 57.339 58.200 -0.572 0.000 1.012 274 S CB 1.108 64.139 63.200 -0.281 0.000 1.044 274 S HN 0.889 nan 8.310 nan 0.000 0.485 275 c N 5.667 123.976 118.600 -0.486 0.000 2.482 275 c HA 0.781 5.347 4.570 -0.006 0.000 0.317 275 c C -1.464 172.587 174.090 -0.066 0.000 1.197 275 c CA -0.635 55.517 56.329 -0.297 0.000 1.432 275 c CB 0.804 43.228 42.510 -0.143 0.000 2.062 275 c HN 0.883 nan 8.230 nan 0.000 0.471 276 K N 4.460 124.878 120.400 0.030 0.000 2.324 276 K HA 0.429 4.746 4.320 -0.006 0.000 0.253 276 K C -0.644 175.919 176.600 -0.062 0.000 0.932 276 K CA -0.420 55.877 56.287 0.016 0.000 0.799 276 K CB 1.686 34.219 32.500 0.055 0.000 1.154 276 K HN 0.739 nan 8.250 nan 0.000 0.425 277 N N 2.459 121.050 118.700 -0.181 0.000 2.514 277 N HA 0.255 4.991 4.740 -0.006 0.000 0.277 277 N C -0.227 174.927 175.510 -0.594 0.000 1.126 277 N CA -0.004 52.784 53.050 -0.437 0.000 0.978 277 N CB 1.082 39.028 38.487 -0.901 0.000 1.106 277 N HN 0.395 nan 8.380 nan 0.000 0.461 278 I N 3.519 123.758 120.570 -0.552 0.000 2.503 278 I HA 0.113 4.279 4.170 -0.006 0.000 0.277 278 I C 0.342 176.171 176.117 -0.480 0.000 1.078 278 I CA -0.495 60.485 61.300 -0.534 0.000 1.184 278 I CB 0.283 37.873 38.000 -0.684 0.000 1.353 278 I HN 0.494 nan 8.210 nan 0.000 0.490 279 Y N 3.723 123.776 120.300 -0.411 0.000 2.274 279 Y HA -0.161 4.386 4.550 -0.005 0.000 0.290 279 Y C 1.098 176.913 175.900 -0.141 0.000 1.145 279 Y CA 0.788 58.626 58.100 -0.436 0.000 1.203 279 Y CB -0.180 38.057 38.460 -0.372 0.000 0.984 279 Y HN 0.488 nan 8.280 nan 0.000 0.533 280 R N -0.789 119.736 120.500 0.041 0.000 2.402 280 R HA 0.344 4.681 4.340 -0.006 0.000 0.290 280 R C -2.769 173.580 176.300 0.083 0.000 1.321 280 R CA -2.552 53.588 56.100 0.067 0.000 1.283 280 R CB 0.031 30.375 30.300 0.074 0.000 1.111 280 R HN -0.060 nan 8.270 nan 0.000 0.578 281 P HA -0.155 nan 4.420 nan 0.000 0.218 281 P C 0.179 177.585 177.300 0.176 0.000 1.148 281 P CA 1.163 64.334 63.100 0.118 0.000 0.822 281 P CB 0.338 32.085 31.700 0.078 0.000 0.784 282 D N -0.495 119.973 120.400 0.114 0.000 2.085 282 D HA -0.085 4.552 4.640 -0.006 0.000 0.199 282 D C 1.835 178.184 176.300 0.082 0.000 0.981 282 D CA 1.155 55.207 54.000 0.087 0.000 0.834 282 D CB -0.407 40.427 40.800 0.056 0.000 0.992 282 D HN 0.157 nan 8.370 nan 0.000 0.457 283 K N -0.125 120.324 120.400 0.081 0.000 2.147 283 K HA -0.127 4.190 4.320 -0.006 0.000 0.205 283 K C 2.027 178.678 176.600 0.084 0.000 1.049 283 K CA 0.360 56.685 56.287 0.062 0.000 0.936 283 K CB -0.218 32.313 32.500 0.053 0.000 0.722 283 K HN 0.055 nan 8.250 nan 0.000 0.446 284 F N 1.927 121.864 119.950 -0.021 0.000 2.065 284 F HA -0.261 4.263 4.527 -0.005 0.000 0.298 284 F C 1.830 177.631 175.800 0.002 0.000 1.112 284 F CA 1.433 59.413 58.000 -0.035 0.000 1.212 284 F CB -0.363 38.601 39.000 -0.060 0.000 0.975 284 F HN -0.079 nan 8.300 nan 0.000 0.476 285 L N -0.034 121.151 121.223 -0.065 0.000 2.083 285 L HA -0.254 4.083 4.340 -0.006 0.000 0.209 285 L C 2.409 179.184 176.870 -0.157 0.000 1.083 285 L CA 1.903 56.657 54.840 -0.144 0.000 0.752 285 L CB -0.938 41.129 42.059 0.012 0.000 0.899 285 L HN 0.370 nan 8.230 nan 0.000 0.433 286 Q N -1.494 118.253 119.800 -0.089 0.000 2.079 286 Q HA -0.194 4.143 4.340 -0.006 0.000 0.200 286 Q C 2.364 178.299 176.000 -0.108 0.000 0.974 286 Q CA 1.701 57.456 55.803 -0.079 0.000 0.840 286 Q CB -0.132 28.584 28.738 -0.038 0.000 0.898 286 Q HN 0.533 nan 8.270 nan 0.000 0.430 287 c N -0.223 118.304 118.600 -0.122 0.000 2.448 287 c HA -0.008 4.559 4.570 -0.006 0.000 0.280 287 c C 2.555 176.535 174.090 -0.184 0.000 1.398 287 c CA 0.123 56.379 56.329 -0.121 0.000 1.774 287 c CB -0.564 41.901 42.510 -0.076 0.000 1.888 287 c HN 0.320 nan 8.230 nan 0.000 0.519 288 V N 0.957 120.690 119.914 -0.301 0.000 2.407 288 V HA -0.167 3.950 4.120 -0.006 0.000 0.245 288 V C 2.506 178.453 176.094 -0.245 0.000 1.041 288 V CA 1.768 63.870 62.300 -0.329 0.000 1.040 288 V CB -0.601 30.912 31.823 -0.518 0.000 0.671 288 V HN 0.526 nan 8.190 nan 0.000 0.455 289 K N 1.334 121.607 120.400 -0.212 0.000 2.032 289 K HA -0.136 4.180 4.320 -0.006 0.000 0.209 289 K C 0.436 176.966 176.600 -0.118 0.000 1.048 289 K CA 1.615 57.809 56.287 -0.156 0.000 0.927 289 K CB 0.016 32.443 32.500 -0.123 0.000 0.712 289 K HN 0.681 nan 8.250 nan 0.000 0.441 290 N N -0.571 118.068 118.700 -0.102 0.000 2.609 290 N HA 0.144 4.881 4.740 -0.006 0.000 0.268 290 N C -2.723 172.745 175.510 -0.070 0.000 1.106 290 N CA -1.492 51.513 53.050 -0.076 0.000 0.823 290 N CB 1.682 40.134 38.487 -0.058 0.000 1.263 290 N HN -0.180 nan 8.380 nan 0.000 0.533 291 P HA -0.166 nan 4.420 nan 0.000 0.218 291 P C -0.235 177.042 177.300 -0.037 0.000 1.154 291 P CA 1.608 64.675 63.100 -0.055 0.000 0.872 291 P CB 0.314 31.987 31.700 -0.045 0.000 0.790 292 E N -0.786 119.395 120.200 -0.031 0.000 2.261 292 E HA 0.035 4.381 4.350 -0.006 0.000 0.239 292 E C 0.173 176.759 176.600 -0.024 0.000 0.991 292 E CA -0.135 56.251 56.400 -0.023 0.000 0.847 292 E CB 0.084 29.774 29.700 -0.017 0.000 1.223 292 E HN 0.061 nan 8.360 nan 0.000 0.446 293 D N 0.479 120.864 120.400 -0.024 0.000 2.327 293 D HA 0.000 4.637 4.640 -0.006 0.000 0.205 293 D C 0.693 176.983 176.300 -0.016 0.000 0.989 293 D CA 0.300 54.287 54.000 -0.022 0.000 0.873 293 D CB 0.455 41.240 40.800 -0.024 0.000 0.955 293 D HN 0.302 nan 8.370 nan 0.000 0.515 294 S N -1.789 113.903 115.700 -0.014 0.000 2.154 294 S HA -0.209 4.258 4.470 -0.006 0.000 0.247 294 S C 1.157 175.751 174.600 -0.009 0.000 1.170 294 S CA 1.155 59.348 58.200 -0.010 0.000 1.419 294 S CB -1.714 61.480 63.200 -0.010 0.000 1.768 294 S HN 0.401 nan 8.310 nan 0.000 0.587 295 S N -0.308 115.387 115.700 -0.009 0.000 2.720 295 S HA 0.326 4.793 4.470 -0.006 0.000 0.222 295 S C 0.703 175.302 174.600 -0.003 0.000 0.958 295 S CA 0.230 58.426 58.200 -0.006 0.000 0.943 295 S CB -0.623 62.574 63.200 -0.005 0.000 0.779 295 S HN 0.645 nan 8.310 nan 0.000 0.526 296 c N 0.000 118.597 118.600 -0.004 0.000 2.653 296 c HA 0.000 4.567 4.570 -0.006 0.000 0.325 296 c CA 0.000 56.329 56.329 -0.000 0.000 1.963 296 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568