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 3dzj_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFA 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 0.000 176.229 176.300 -0.119 0.000 0.893 45 R CA 0.000 55.858 56.100 -0.403 0.000 0.921 45 R CB 0.000 30.111 30.300 -0.315 0.000 0.687 46 W N 1.380 122.681 121.300 0.001 0.000 2.870 46 W HA 0.296 4.880 4.660 -0.127 0.000 0.358 46 W C 1.064 177.583 176.519 0.001 0.000 1.043 46 W CA -0.391 56.956 57.345 0.003 0.000 1.692 46 W CB 0.223 29.684 29.460 0.002 0.000 1.100 46 W HN 0.577 nan 8.180 nan 0.000 0.557 47 R N -0.620 119.765 120.500 -0.193 0.000 2.215 47 R HA 0.263 4.527 4.340 -0.127 0.000 0.190 47 R C -0.052 176.191 176.300 -0.095 0.000 0.968 47 R CA -0.097 55.944 56.100 -0.097 0.000 1.122 47 R CB -0.507 29.710 30.300 -0.138 0.000 1.151 47 R HN -0.150 nan 8.270 nan 0.000 0.582 48 Q N -0.237 119.467 119.800 -0.160 0.000 3.236 48 Q HA -0.110 4.154 4.340 -0.127 0.000 0.024 48 Q C 0.147 176.035 176.000 -0.187 0.000 1.713 48 Q CA 1.157 56.883 55.803 -0.129 0.000 0.236 48 Q CB -1.075 27.641 28.738 -0.037 0.000 0.735 48 Q HN 0.413 nan 8.270 nan 0.000 0.322 49 T N -0.088 114.297 114.554 -0.281 0.000 2.812 49 T HA -0.020 4.254 4.350 -0.127 0.000 0.264 49 T C 0.488 174.785 174.700 -0.671 0.000 1.042 49 T CA 1.595 63.346 62.100 -0.582 0.000 1.140 49 T CB 0.002 68.368 68.868 -0.836 0.000 0.870 49 T HN 0.404 nan 8.240 nan 0.000 0.445 50 W N -0.247 121.039 121.300 -0.024 0.000 2.671 50 W HA 0.506 5.094 4.660 -0.119 0.000 0.360 50 W C 1.146 177.660 176.519 -0.008 0.000 1.128 50 W CA -0.940 56.396 57.345 -0.016 0.000 1.184 50 W CB 1.090 30.537 29.460 -0.022 0.000 1.415 50 W HN -0.289 nan 8.180 nan 0.000 0.604 51 S N 0.187 116.059 115.700 0.287 0.000 2.548 51 S HA 0.147 4.541 4.470 -0.127 0.000 0.215 51 S C 0.596 175.272 174.600 0.126 0.000 0.976 51 S CA -0.022 58.273 58.200 0.158 0.000 0.908 51 S CB -0.133 63.145 63.200 0.131 0.000 0.781 51 S HN 0.540 nan 8.310 nan 0.000 0.519 52 G N 2.529 111.408 108.800 0.133 0.000 2.425 52 G HA2 0.519 4.403 3.960 -0.127 0.000 0.302 52 G HA3 0.519 4.403 3.960 -0.127 0.000 0.302 52 G C -3.042 171.897 174.900 0.065 0.000 1.159 52 G CA -1.584 43.558 45.100 0.069 0.000 0.865 52 G HN 0.036 nan 8.290 nan 0.000 0.515 53 P HA 0.160 nan 4.420 nan 0.000 0.268 53 P C 0.802 178.120 177.300 0.029 0.000 1.208 53 P CA 0.051 63.177 63.100 0.044 0.000 0.777 53 P CB 0.691 32.414 31.700 0.037 0.000 0.875 54 G N 0.853 109.685 108.800 0.052 0.000 2.588 54 G HA2 0.244 4.128 3.960 -0.127 0.000 0.278 54 G HA3 0.244 4.128 3.960 -0.127 0.000 0.278 54 G C -0.484 174.418 174.900 0.003 0.000 1.307 54 G CA -0.351 44.776 45.100 0.044 0.000 1.016 54 G HN 0.402 nan 8.290 nan 0.000 0.503 55 T N 0.956 115.474 114.554 -0.059 0.000 2.934 55 T HA 0.224 4.497 4.350 -0.127 0.000 0.306 55 T C 0.785 175.549 174.700 0.107 0.000 1.042 55 T CA 0.321 62.337 62.100 -0.140 0.000 1.145 55 T CB 0.284 68.894 68.868 -0.430 0.000 0.982 55 T HN 0.474 nan 8.240 nan 0.000 0.544 56 T N 4.831 119.450 114.554 0.109 0.000 2.905 56 T HA 0.064 4.338 4.350 -0.127 0.000 0.299 56 T C 0.806 175.719 174.700 0.355 0.000 1.024 56 T CA -0.241 61.997 62.100 0.229 0.000 1.151 56 T CB 0.002 69.027 68.868 0.262 0.000 0.987 56 T HN 0.571 nan 8.240 nan 0.000 0.535 57 K N 3.013 123.569 120.400 0.260 0.000 2.527 57 K HA 0.045 4.289 4.320 -0.127 0.000 0.278 57 K C 0.268 176.973 176.600 0.175 0.000 0.981 57 K CA -0.269 56.125 56.287 0.178 0.000 1.009 57 K CB 0.230 32.760 32.500 0.050 0.000 0.895 57 K HN 0.582 nan 8.250 nan 0.000 0.493 58 R N 0.417 120.984 120.500 0.112 0.000 3.627 58 R HA -0.247 4.016 4.340 -0.127 0.000 0.281 58 R C 0.526 176.895 176.300 0.116 0.000 1.140 58 R CA 0.614 56.761 56.100 0.078 0.000 0.761 58 R CB -2.091 28.202 30.300 -0.011 0.000 1.181 58 R HN 0.747 nan 8.270 nan 0.000 0.472 59 F N 1.606 121.631 119.950 0.125 0.000 2.063 59 F HA -0.162 4.283 4.527 -0.136 0.000 0.298 59 F C -0.630 175.012 175.800 -0.264 0.000 1.109 59 F CA 1.984 59.982 58.000 -0.002 0.000 1.212 59 F CB -0.806 38.255 39.000 0.102 0.000 0.973 59 F HN 0.032 nan 8.300 nan 0.000 0.480 60 P HA -0.179 nan 4.420 nan 0.000 0.215 60 P C 1.287 177.983 177.300 -1.007 0.000 1.157 60 P CA 2.306 64.700 63.100 -1.178 0.000 0.874 60 P CB -0.049 31.300 31.700 -0.585 0.000 0.790 61 E N -1.377 118.513 120.200 -0.517 0.000 2.107 61 E HA -0.096 4.178 4.350 -0.127 0.000 0.191 61 E C 1.999 178.397 176.600 -0.337 0.000 0.982 61 E CA 1.417 57.596 56.400 -0.367 0.000 0.809 61 E CB -1.062 28.515 29.700 -0.205 0.000 0.756 61 E HN 0.187 nan 8.360 nan 0.000 0.459 62 T N 0.238 114.599 114.554 -0.322 0.000 2.708 62 T HA -0.125 4.149 4.350 -0.127 0.000 0.266 62 T C 2.000 176.504 174.700 -0.327 0.000 1.037 62 T CA 1.200 63.149 62.100 -0.252 0.000 1.146 62 T CB -0.238 68.532 68.868 -0.163 0.000 0.865 62 T HN -0.028 nan 8.240 nan 0.000 0.435 63 V N 1.200 120.773 119.914 -0.568 0.000 2.307 63 V HA -0.081 3.963 4.120 -0.127 0.000 0.245 63 V C 2.403 178.304 176.094 -0.322 0.000 1.045 63 V CA 1.195 63.176 62.300 -0.532 0.000 1.024 63 V CB -0.631 30.671 31.823 -0.869 0.000 0.651 63 V HN 0.291 nan 8.190 nan 0.000 0.449 64 L N 0.612 121.583 121.223 -0.421 0.000 2.046 64 L HA -0.125 4.138 4.340 -0.127 0.000 0.208 64 L C 2.496 179.291 176.870 -0.125 0.000 1.077 64 L CA 2.309 57.000 54.840 -0.249 0.000 0.747 64 L CB -0.855 40.998 42.059 -0.343 0.000 0.896 64 L HN 0.255 nan 8.230 nan 0.000 0.432 65 A N -0.670 122.069 122.820 -0.136 0.000 1.902 65 A HA -0.234 4.010 4.320 -0.127 0.000 0.217 65 A C 2.401 180.000 177.584 0.026 0.000 1.181 65 A CA 1.806 53.810 52.037 -0.054 0.000 0.623 65 A CB -0.552 18.409 19.000 -0.065 0.000 0.818 65 A HN 0.463 nan 8.150 nan 0.000 0.443 66 R N -1.247 119.267 120.500 0.023 0.000 2.091 66 R HA -0.181 4.083 4.340 -0.127 0.000 0.238 66 R C 2.381 178.852 176.300 0.285 0.000 1.136 66 R CA 1.515 57.726 56.100 0.185 0.000 0.959 66 R CB -0.917 29.409 30.300 0.044 0.000 0.856 66 R HN 0.679 nan 8.270 nan 0.000 0.437 67 c N 0.307 118.990 118.600 0.139 0.000 2.453 67 c HA -0.046 4.448 4.570 -0.127 0.000 0.277 67 c C 2.660 176.828 174.090 0.130 0.000 1.262 67 c CA 0.528 56.936 56.329 0.133 0.000 1.718 67 c CB -0.738 41.818 42.510 0.076 0.000 2.031 67 c HN 0.285 nan 8.230 nan 0.000 0.480 68 V N 1.703 121.666 119.914 0.082 0.000 2.252 68 V HA -0.288 3.755 4.120 -0.127 0.000 0.249 68 V C 2.623 178.768 176.094 0.085 0.000 1.056 68 V CA 2.587 64.925 62.300 0.064 0.000 1.022 68 V CB -0.936 30.905 31.823 0.030 0.000 0.641 68 V HN 0.647 nan 8.190 nan 0.000 0.445 69 K N -1.004 119.465 120.400 0.116 0.000 2.026 69 K HA -0.255 3.988 4.320 -0.127 0.000 0.208 69 K C 2.276 178.922 176.600 0.076 0.000 1.048 69 K CA 2.135 58.485 56.287 0.104 0.000 0.929 69 K CB -0.430 32.166 32.500 0.160 0.000 0.713 69 K HN 0.510 nan 8.250 nan 0.000 0.439 70 Y N 1.725 122.017 120.300 -0.013 0.000 2.128 70 Y HA -0.275 4.201 4.550 -0.123 0.000 0.284 70 Y C 2.491 178.406 175.900 0.025 0.000 1.154 70 Y CA 2.642 60.686 58.100 -0.094 0.000 1.149 70 Y CB -0.409 37.923 38.460 -0.214 0.000 0.976 70 Y HN 0.357 nan 8.280 nan 0.000 0.505 71 T N -2.819 111.862 114.554 0.212 0.000 2.995 71 T HA -0.091 4.182 4.350 -0.127 0.000 0.269 71 T C 1.461 176.178 174.700 0.029 0.000 1.091 71 T CA 1.313 63.486 62.100 0.122 0.000 1.128 71 T CB -0.286 68.628 68.868 0.077 0.000 0.891 71 T HN 0.472 nan 8.240 nan 0.000 0.492 72 E N 0.605 120.809 120.200 0.007 0.000 2.072 72 E HA 0.000 4.274 4.350 -0.127 0.000 0.190 72 E C 1.975 178.524 176.600 -0.086 0.000 0.982 72 E CA 0.800 57.183 56.400 -0.029 0.000 0.803 72 E CB -0.032 29.655 29.700 -0.022 0.000 0.755 72 E HN 0.400 nan 8.360 nan 0.000 0.453 73 I N 0.452 120.928 120.570 -0.157 0.000 2.333 73 I HA -0.093 4.001 4.170 -0.127 0.000 0.246 73 I C 0.562 176.429 176.117 -0.416 0.000 1.106 73 I CA 1.107 62.220 61.300 -0.311 0.000 1.411 73 I CB -0.776 36.962 38.000 -0.438 0.000 1.082 73 I HN 0.038 nan 8.210 nan 0.000 0.420 74 H N 2.266 121.154 119.070 -0.303 0.000 2.640 74 H HA 0.166 4.649 4.556 -0.121 0.000 0.297 74 H C -1.442 173.817 175.328 -0.114 0.000 1.073 74 H CA -1.480 54.415 56.048 -0.255 0.000 1.305 74 H CB 0.798 30.302 29.762 -0.429 0.000 1.404 74 H HN 0.012 nan 8.280 nan 0.000 0.459 75 P HA -0.177 nan 4.420 nan 0.000 0.221 75 P C 1.260 178.592 177.300 0.054 0.000 1.150 75 P CA 0.895 64.006 63.100 0.017 0.000 0.800 75 P CB 0.542 32.244 31.700 0.002 0.000 0.787 76 E N -0.149 120.098 120.200 0.078 0.000 2.268 76 E HA -0.120 4.154 4.350 -0.127 0.000 0.195 76 E C 1.081 177.749 176.600 0.112 0.000 0.995 76 E CA 0.983 57.446 56.400 0.105 0.000 0.836 76 E CB -0.702 29.057 29.700 0.098 0.000 0.763 76 E HN 0.208 nan 8.360 nan 0.000 0.491 77 M N 0.883 120.512 119.600 0.049 0.000 2.626 77 M HA 0.240 4.644 4.480 -0.127 0.000 0.262 77 M C 1.231 177.430 176.300 -0.168 0.000 1.256 77 M CA 0.032 55.269 55.300 -0.104 0.000 0.981 77 M CB -0.193 32.445 32.600 0.063 0.000 1.492 77 M HN 0.041 nan 8.290 nan 0.000 0.474 78 R N -0.118 120.341 120.500 -0.069 0.000 2.193 78 R HA -0.065 4.198 4.340 -0.127 0.000 0.213 78 R C 2.109 178.395 176.300 -0.024 0.000 1.055 78 R CA 0.891 56.975 56.100 -0.027 0.000 0.995 78 R CB -0.216 30.100 30.300 0.027 0.000 0.893 78 R HN 0.589 nan 8.270 nan 0.000 0.459 79 H N -0.540 118.556 119.070 0.042 0.000 2.423 79 H HA 0.021 4.500 4.556 -0.128 0.000 0.297 79 H C 0.467 175.819 175.328 0.040 0.000 1.075 79 H CA 0.405 56.474 56.048 0.035 0.000 1.342 79 H CB -0.562 29.218 29.762 0.030 0.000 1.395 79 H HN -0.122 nan 8.280 nan 0.000 0.530 80 V N 3.588 123.316 119.914 -0.310 0.000 2.493 80 V HA -0.098 3.946 4.120 -0.127 0.000 0.292 80 V C 0.610 176.697 176.094 -0.010 0.000 1.016 80 V CA 0.270 62.491 62.300 -0.132 0.000 1.097 80 V CB 0.800 32.502 31.823 -0.200 0.000 0.947 80 V HN 0.401 nan 8.190 nan 0.000 0.479 81 D N 4.185 124.608 120.400 0.039 0.000 2.316 81 D HA 0.101 4.664 4.640 -0.127 0.000 0.245 81 D C 0.776 177.109 176.300 0.057 0.000 1.171 81 D CA -0.346 53.682 54.000 0.047 0.000 0.856 81 D CB 1.541 42.374 40.800 0.055 0.000 1.090 81 D HN 0.633 nan 8.370 nan 0.000 0.476 82 c N 3.066 121.698 118.600 0.055 0.000 2.432 82 c HA -0.102 4.391 4.570 -0.127 0.000 0.280 82 c C 2.373 176.530 174.090 0.112 0.000 1.353 82 c CA 0.336 56.708 56.329 0.072 0.000 1.766 82 c CB -0.598 41.943 42.510 0.051 0.000 1.924 82 c HN 0.700 nan 8.230 nan 0.000 0.509 83 Q N 1.194 121.056 119.800 0.102 0.000 2.079 83 Q HA -0.096 4.168 4.340 -0.127 0.000 0.200 83 Q C 2.212 178.303 176.000 0.151 0.000 0.974 83 Q CA 2.046 57.934 55.803 0.142 0.000 0.840 83 Q CB -0.392 28.404 28.738 0.097 0.000 0.898 83 Q HN 0.540 nan 8.270 nan 0.000 0.430 84 S N -0.888 114.872 115.700 0.100 0.000 2.402 84 S HA -0.080 4.314 4.470 -0.127 0.000 0.229 84 S C 1.830 176.480 174.600 0.083 0.000 1.021 84 S CA 1.061 59.305 58.200 0.073 0.000 0.974 84 S CB -0.214 63.021 63.200 0.058 0.000 0.800 84 S HN 0.262 nan 8.310 nan 0.000 0.484 85 V N 1.115 121.099 119.914 0.117 0.000 2.307 85 V HA -0.162 3.881 4.120 -0.127 0.000 0.245 85 V C 1.896 178.121 176.094 0.218 0.000 1.045 85 V CA 1.475 63.859 62.300 0.140 0.000 1.024 85 V CB -0.656 31.248 31.823 0.135 0.000 0.651 85 V HN 0.730 nan 8.190 nan 0.000 0.449 86 W N 1.285 122.607 121.300 0.038 0.000 2.335 86 W HA -0.229 4.350 4.660 -0.134 0.000 0.311 86 W C 2.112 178.657 176.519 0.045 0.000 1.213 86 W CA 1.869 59.222 57.345 0.013 0.000 1.274 86 W CB -0.177 29.252 29.460 -0.053 0.000 1.148 86 W HN 0.337 nan 8.180 nan 0.000 0.498 87 D N 0.700 121.003 120.400 -0.162 0.000 2.123 87 D HA -0.182 4.382 4.640 -0.127 0.000 0.196 87 D C 2.342 178.486 176.300 -0.260 0.000 0.992 87 D CA 2.159 55.983 54.000 -0.292 0.000 0.833 87 D CB -0.879 39.863 40.800 -0.097 0.000 0.954 87 D HN 0.212 nan 8.370 nan 0.000 0.455 88 A N 0.124 122.877 122.820 -0.111 0.000 1.933 88 A HA -0.160 4.084 4.320 -0.127 0.000 0.218 88 A C 2.055 179.611 177.584 -0.046 0.000 1.175 88 A CA 0.821 52.818 52.037 -0.066 0.000 0.628 88 A CB -0.769 18.227 19.000 -0.005 0.000 0.814 88 A HN 0.180 nan 8.150 nan 0.000 0.444 89 F N 0.474 120.303 119.950 -0.201 0.000 2.113 89 F HA -0.031 4.418 4.527 -0.130 0.000 0.297 89 F C 2.144 177.787 175.800 -0.261 0.000 1.103 89 F CA 1.708 59.633 58.000 -0.125 0.000 1.248 89 F CB -0.412 38.517 39.000 -0.117 0.000 0.999 89 F HN 0.156 nan 8.300 nan 0.000 0.475 90 K N -0.277 119.820 120.400 -0.504 0.000 2.032 90 K HA -0.142 4.102 4.320 -0.127 0.000 0.209 90 K C 2.309 178.542 176.600 -0.611 0.000 1.048 90 K CA 1.352 57.130 56.287 -0.848 0.000 0.927 90 K CB -0.912 30.891 32.500 -1.162 0.000 0.712 90 K HN 0.400 nan 8.250 nan 0.000 0.441 91 G N 0.309 108.878 108.800 -0.385 0.000 2.462 91 G HA2 -0.277 3.607 3.960 -0.127 0.000 0.220 91 G HA3 -0.277 3.607 3.960 -0.127 0.000 0.220 91 G C 1.461 176.224 174.900 -0.229 0.000 1.121 91 G CA 1.008 45.947 45.100 -0.269 0.000 0.758 91 G HN 0.422 nan 8.290 nan 0.000 0.559 92 A N 0.446 123.145 122.820 -0.201 0.000 1.969 92 A HA 0.207 4.451 4.320 -0.127 0.000 0.218 92 A C 1.942 179.454 177.584 -0.119 0.000 1.169 92 A CA 1.647 53.522 52.037 -0.269 0.000 0.635 92 A CB -0.319 18.305 19.000 -0.627 0.000 0.810 92 A HN 0.915 nan 8.150 nan 0.000 0.445 93 F N -3.311 116.592 119.950 -0.079 0.000 2.880 93 F HA 0.503 4.957 4.527 -0.121 0.000 0.346 93 F C 0.008 175.825 175.800 0.029 0.000 1.054 93 F CA -1.191 56.823 58.000 0.024 0.000 1.151 93 F CB 0.305 39.428 39.000 0.205 0.000 1.066 93 F HN -0.173 nan 8.300 nan 0.000 0.566 94 I N 2.254 122.434 120.570 -0.651 0.000 2.575 94 I HA 0.105 4.198 4.170 -0.127 0.000 0.285 94 I C 1.109 177.117 176.117 -0.182 0.000 1.085 94 I CA 0.335 61.372 61.300 -0.439 0.000 1.403 94 I CB 0.658 38.357 38.000 -0.501 0.000 1.409 94 I HN 0.439 nan 8.210 nan 0.000 0.557 95 S N 3.166 118.809 115.700 -0.095 0.000 3.476 95 S HA -0.200 4.194 4.470 -0.127 0.000 0.309 95 S C 0.176 174.788 174.600 0.020 0.000 1.222 95 S CA 0.964 59.120 58.200 -0.073 0.000 0.922 95 S CB -1.053 62.076 63.200 -0.117 0.000 1.023 95 S HN 0.667 nan 8.310 nan 0.000 0.591 96 K N 0.680 121.149 120.400 0.115 0.000 2.375 96 K HA 0.382 4.626 4.320 -0.127 0.000 0.249 96 K C -0.268 176.519 176.600 0.311 0.000 0.942 96 K CA -0.908 55.524 56.287 0.242 0.000 0.806 96 K CB 1.010 33.595 32.500 0.142 0.000 1.227 96 K HN 0.238 nan 8.250 nan 0.000 0.430 97 H N 4.701 123.939 119.070 0.280 0.000 2.899 97 H HA 0.052 4.531 4.556 -0.129 0.000 0.303 97 H C -1.843 173.533 175.328 0.080 0.000 1.042 97 H CA -1.417 54.734 56.048 0.171 0.000 1.479 97 H CB 1.132 30.876 29.762 -0.031 0.000 1.493 97 H HN 0.345 nan 8.280 nan 0.000 0.534 98 P HA 0.002 nan 4.420 nan 0.000 0.245 98 P C 0.455 177.715 177.300 -0.066 0.000 1.212 98 P CA 0.301 63.376 63.100 -0.041 0.000 0.774 98 P CB -0.102 31.462 31.700 -0.227 0.000 0.999 99 c N -0.805 117.925 118.600 0.215 0.000 2.884 99 c HA 0.268 4.762 4.570 -0.127 0.000 0.287 99 c C 1.099 175.198 174.090 0.014 0.000 1.310 99 c CA 0.089 56.441 56.329 0.040 0.000 1.725 99 c CB -1.339 41.191 42.510 0.034 0.000 2.060 99 c HN 0.163 nan 8.230 nan 0.000 0.618 100 D N 0.821 121.264 120.400 0.072 0.000 2.804 100 D HA 0.227 4.790 4.640 -0.127 0.000 0.308 100 D C 0.070 176.396 176.300 0.042 0.000 1.371 100 D CA 0.019 54.024 54.000 0.009 0.000 0.823 100 D CB -0.068 40.707 40.800 -0.042 0.000 1.126 100 D HN 0.114 nan 8.370 nan 0.000 0.467 101 I N 1.368 121.972 120.570 0.058 0.000 2.472 101 I HA 0.277 4.370 4.170 -0.127 0.000 0.290 101 I C 1.075 177.239 176.117 0.078 0.000 1.016 101 I CA -0.245 61.101 61.300 0.076 0.000 1.348 101 I CB 1.025 39.098 38.000 0.122 0.000 1.417 101 I HN 0.083 nan 8.210 nan 0.000 0.521 102 T N 0.744 115.340 114.554 0.070 0.000 2.924 102 T HA 0.388 4.662 4.350 -0.127 0.000 0.291 102 T C 0.759 175.536 174.700 0.128 0.000 1.045 102 T CA -0.742 61.405 62.100 0.078 0.000 1.015 102 T CB 2.164 71.057 68.868 0.042 0.000 1.103 102 T HN 0.571 nan 8.240 nan 0.000 0.496 103 E N 0.468 120.745 120.200 0.129 0.000 2.160 103 E HA -0.200 4.073 4.350 -0.127 0.000 0.195 103 E C 1.576 178.251 176.600 0.125 0.000 0.991 103 E CA 1.416 57.908 56.400 0.152 0.000 0.810 103 E CB -0.037 29.714 29.700 0.085 0.000 0.742 103 E HN 0.736 nan 8.360 nan 0.000 0.466 104 E N 0.777 121.018 120.200 0.068 0.000 2.204 104 E HA -0.163 4.111 4.350 -0.127 0.000 0.195 104 E C 1.574 178.184 176.600 0.016 0.000 0.990 104 E CA 0.911 57.333 56.400 0.037 0.000 0.821 104 E CB 0.023 29.735 29.700 0.019 0.000 0.750 104 E HN 0.192 nan 8.360 nan 0.000 0.477 105 D N -0.616 119.775 120.400 -0.014 0.000 2.178 105 D HA -0.149 4.414 4.640 -0.127 0.000 0.201 105 D C 1.097 177.285 176.300 -0.188 0.000 0.980 105 D CA 1.055 54.977 54.000 -0.131 0.000 0.842 105 D CB -0.078 40.588 40.800 -0.224 0.000 0.948 105 D HN 0.372 nan 8.370 nan 0.000 0.472 106 Y N 0.740 121.061 120.300 0.033 0.000 2.490 106 Y HA 0.029 4.520 4.550 -0.098 0.000 0.281 106 Y C 2.368 178.251 175.900 -0.029 0.000 1.174 106 Y CA -0.091 58.011 58.100 0.003 0.000 1.295 106 Y CB 0.341 38.807 38.460 0.009 0.000 1.062 106 Y HN -0.155 nan 8.280 nan 0.000 0.522 107 Q N 0.386 120.243 119.800 0.095 0.000 2.061 107 Q HA -0.161 4.103 4.340 -0.127 0.000 0.204 107 Q C -0.578 175.440 176.000 0.030 0.000 0.984 107 Q CA 1.598 57.430 55.803 0.049 0.000 0.846 107 Q CB -1.663 27.093 28.738 0.030 0.000 0.902 107 Q HN 0.403 nan 8.270 nan 0.000 0.421 108 P HA -0.169 nan 4.420 nan 0.000 0.216 108 P C 1.592 178.903 177.300 0.018 0.000 1.153 108 P CA 0.932 64.037 63.100 0.008 0.000 0.858 108 P CB -0.146 31.546 31.700 -0.012 0.000 0.789 109 L N -1.716 119.526 121.223 0.030 0.000 2.027 109 L HA -0.119 4.145 4.340 -0.127 0.000 0.206 109 L C 2.159 179.035 176.870 0.009 0.000 1.074 109 L CA 2.008 56.861 54.840 0.020 0.000 0.745 109 L CB -1.190 40.871 42.059 0.002 0.000 0.898 109 L HN -0.133 nan 8.230 nan 0.000 0.433 110 M N -0.474 119.132 119.600 0.011 0.000 2.106 110 M HA -0.264 4.140 4.480 -0.127 0.000 0.259 110 M C 2.248 178.551 176.300 0.006 0.000 1.068 110 M CA 1.739 57.032 55.300 -0.012 0.000 1.100 110 M CB -1.173 31.420 32.600 -0.013 0.000 1.351 110 M HN 0.296 nan 8.290 nan 0.000 0.404 111 K N 0.078 120.488 120.400 0.016 0.000 2.025 111 K HA -0.045 4.198 4.320 -0.127 0.000 0.207 111 K C 2.090 178.713 176.600 0.038 0.000 1.049 111 K CA 0.976 57.276 56.287 0.022 0.000 0.933 111 K CB -0.226 32.285 32.500 0.018 0.000 0.714 111 K HN 0.274 nan 8.250 nan 0.000 0.438 112 L N -0.107 121.141 121.223 0.042 0.000 2.131 112 L HA -0.104 4.160 4.340 -0.127 0.000 0.210 112 L C 2.067 178.980 176.870 0.071 0.000 1.092 112 L CA 1.119 55.998 54.840 0.065 0.000 0.759 112 L CB -0.333 41.759 42.059 0.055 0.000 0.903 112 L HN 0.305 nan 8.230 nan 0.000 0.435 113 G N -1.244 107.578 108.800 0.037 0.000 3.233 113 G HA2 0.000 3.884 3.960 -0.127 0.000 0.227 113 G HA3 0.000 3.884 3.960 -0.127 0.000 0.227 113 G C 0.477 175.394 174.900 0.029 0.000 1.175 113 G CA -0.212 44.898 45.100 0.017 0.000 0.781 113 G HN 0.104 nan 8.290 nan 0.000 0.542 114 T N 0.879 115.467 114.554 0.057 0.000 2.866 114 T HA 0.208 4.482 4.350 -0.127 0.000 0.293 114 T C -0.059 174.688 174.700 0.079 0.000 1.005 114 T CA 0.871 63.005 62.100 0.056 0.000 1.162 114 T CB 0.608 69.507 68.868 0.051 0.000 0.968 114 T HN 0.515 nan 8.240 nan 0.000 0.530 115 Q N 2.705 122.540 119.800 0.058 0.000 2.313 115 Q HA 0.266 4.530 4.340 -0.127 0.000 0.260 115 Q C -1.200 174.826 176.000 0.042 0.000 0.972 115 Q CA -0.669 55.171 55.803 0.062 0.000 0.886 115 Q CB 1.364 30.130 28.738 0.046 0.000 1.373 115 Q HN 0.564 nan 8.270 nan 0.000 0.416 116 T N 2.294 116.864 114.554 0.028 0.000 2.870 116 T HA 0.323 4.597 4.350 -0.127 0.000 0.300 116 T C -0.522 174.154 174.700 -0.040 0.000 0.989 116 T CA -0.289 61.811 62.100 -0.001 0.000 1.139 116 T CB 1.088 69.953 68.868 -0.005 0.000 0.920 116 T HN 0.391 nan 8.240 nan 0.000 0.537 117 V N 5.654 125.536 119.914 -0.053 0.000 2.588 117 V HA 0.476 4.520 4.120 -0.127 0.000 0.304 117 V C -2.512 173.509 176.094 -0.122 0.000 1.042 117 V CA -2.624 59.595 62.300 -0.135 0.000 0.877 117 V CB 1.764 33.590 31.823 0.006 0.000 0.996 117 V HN 0.656 nan 8.190 nan 0.000 0.425 118 P HA 0.079 nan 4.420 nan 0.000 0.257 118 P C 0.948 178.268 177.300 0.032 0.000 1.189 118 P CA 0.146 63.235 63.100 -0.018 0.000 0.780 118 P CB 0.064 31.810 31.700 0.076 0.000 0.772 119 c N 1.758 120.360 118.600 0.004 0.000 2.432 119 c HA -0.078 4.415 4.570 -0.127 0.000 0.280 119 c C 1.701 175.794 174.090 0.004 0.000 1.353 119 c CA 0.644 56.958 56.329 -0.024 0.000 1.766 119 c CB -1.400 41.091 42.510 -0.033 0.000 1.924 119 c HN 0.547 nan 8.230 nan 0.000 0.509 120 N N 0.796 119.526 118.700 0.051 0.000 2.398 120 N HA -0.001 4.663 4.740 -0.127 0.000 0.188 120 N C 0.686 176.277 175.510 0.134 0.000 1.122 120 N CA 0.326 53.420 53.050 0.074 0.000 0.866 120 N CB -0.540 37.990 38.487 0.072 0.000 0.970 120 N HN 0.644 nan 8.380 nan 0.000 0.462 121 K N 0.577 121.088 120.400 0.186 0.000 2.726 121 K HA 0.369 4.612 4.320 -0.127 0.000 0.209 121 K C -0.378 176.406 176.600 0.307 0.000 1.082 121 K CA -0.239 56.208 56.287 0.267 0.000 1.081 121 K CB 0.807 33.538 32.500 0.386 0.000 0.830 121 K HN 0.112 nan 8.250 nan 0.000 0.470 122 I N 1.952 122.644 120.570 0.203 0.000 2.365 122 I HA 0.163 4.256 4.170 -0.127 0.000 0.291 122 I C -0.681 175.560 176.117 0.207 0.000 1.004 122 I CA -0.999 60.411 61.300 0.183 0.000 1.311 122 I CB 1.025 38.959 38.000 -0.109 0.000 1.401 122 I HN -0.018 nan 8.210 nan 0.000 0.491 123 L N 8.261 129.673 121.223 0.314 0.000 2.319 123 L HA 0.547 4.811 4.340 -0.127 0.000 0.281 123 L C -0.840 176.226 176.870 0.328 0.000 1.005 123 L CA -0.085 54.903 54.840 0.246 0.000 0.828 123 L CB 0.981 43.207 42.059 0.278 0.000 1.227 123 L HN 0.433 nan 8.230 nan 0.000 0.415 124 L N 4.723 126.049 121.223 0.172 0.000 2.400 124 L HA 0.652 4.916 4.340 -0.127 0.000 0.264 124 L C -0.603 176.302 176.870 0.058 0.000 1.061 124 L CA -0.670 54.234 54.840 0.107 0.000 0.799 124 L CB 1.317 43.414 42.059 0.062 0.000 1.240 124 L HN 0.705 nan 8.230 nan 0.000 0.461 125 W N -0.569 120.673 121.300 -0.097 0.000 3.025 125 W HA 0.622 5.324 4.660 0.069 0.000 0.343 125 W C -1.612 174.798 176.519 -0.181 0.000 1.246 125 W CA -0.868 56.363 57.345 -0.190 0.000 1.178 125 W CB 1.463 30.848 29.460 -0.125 0.000 1.463 125 W HN 0.393 nan 8.180 nan 0.000 0.578 126 S N 1.234 117.035 115.700 0.168 0.000 2.614 126 S HA 0.582 4.976 4.470 -0.127 0.000 0.288 126 S C 0.383 175.156 174.600 0.287 0.000 1.137 126 S CA -0.095 58.180 58.200 0.125 0.000 0.992 126 S CB 1.225 64.460 63.200 0.057 0.000 1.026 126 S HN 0.627 nan 8.310 nan 0.000 0.486 127 R N 1.478 122.179 120.500 0.334 0.000 2.248 127 R HA -0.214 4.050 4.340 -0.127 0.000 0.154 127 R C -0.043 176.352 176.300 0.158 0.000 0.881 127 R CA 2.073 58.302 56.100 0.216 0.000 1.877 127 R CB -1.921 28.429 30.300 0.082 0.000 0.832 127 R HN 0.700 nan 8.270 nan 0.000 0.665 128 I N 1.962 122.595 120.570 0.104 0.000 2.281 128 I HA 0.188 4.282 4.170 -0.127 0.000 0.293 128 I C 1.208 177.032 176.117 -0.488 0.000 1.085 128 I CA 0.305 61.535 61.300 -0.116 0.000 1.257 128 I CB 0.734 38.704 38.000 -0.050 0.000 1.430 128 I HN 0.275 nan 8.210 nan 0.000 0.489 129 K N 3.747 123.640 120.400 -0.845 0.000 2.313 129 K HA 0.065 4.309 4.320 -0.127 0.000 0.197 129 K C 0.944 176.947 176.600 -0.994 0.000 1.061 129 K CA 0.351 55.682 56.287 -1.594 0.000 0.980 129 K CB 0.309 31.991 32.500 -1.363 0.000 0.888 129 K HN 0.558 nan 8.250 nan 0.000 0.502 130 D N 1.465 121.566 120.400 -0.500 0.000 2.117 130 D HA -0.165 4.398 4.640 -0.127 0.000 0.198 130 D C 1.815 178.018 176.300 -0.161 0.000 0.982 130 D CA 0.715 54.560 54.000 -0.258 0.000 0.828 130 D CB -0.006 40.718 40.800 -0.125 0.000 0.967 130 D HN 0.177 nan 8.370 nan 0.000 0.464 131 L N 0.579 121.718 121.223 -0.139 0.000 2.046 131 L HA -0.178 4.086 4.340 -0.127 0.000 0.208 131 L C 2.225 179.127 176.870 0.053 0.000 1.077 131 L CA 1.317 56.156 54.840 -0.002 0.000 0.747 131 L CB -0.242 41.825 42.059 0.015 0.000 0.896 131 L HN -0.031 nan 8.230 nan 0.000 0.432 132 A N -0.618 122.132 122.820 -0.116 0.000 1.892 132 A HA -0.301 3.942 4.320 -0.127 0.000 0.218 132 A C 1.878 179.545 177.584 0.139 0.000 1.188 132 A CA 2.062 54.092 52.037 -0.012 0.000 0.631 132 A CB -1.100 17.734 19.000 -0.276 0.000 0.822 132 A HN 0.670 nan 8.150 nan 0.000 0.447 133 H N -1.298 117.773 119.070 0.002 0.000 2.395 133 H HA -0.077 4.382 4.556 -0.163 0.000 0.299 133 H C 2.407 177.780 175.328 0.075 0.000 1.070 133 H CA 1.196 57.272 56.048 0.045 0.000 1.356 133 H CB -0.000 29.759 29.762 -0.005 0.000 1.401 133 H HN 0.596 nan 8.280 nan 0.000 0.524 134 Q N 0.148 120.060 119.800 0.187 0.000 2.124 134 Q HA -0.168 4.096 4.340 -0.127 0.000 0.202 134 Q C 1.936 178.032 176.000 0.160 0.000 0.977 134 Q CA 1.554 57.441 55.803 0.141 0.000 0.850 134 Q CB -0.108 28.699 28.738 0.116 0.000 0.901 134 Q HN 0.461 nan 8.270 nan 0.000 0.429 135 F N 1.101 121.106 119.950 0.092 0.000 2.075 135 F HA -0.241 4.204 4.527 -0.137 0.000 0.297 135 F C 2.504 178.341 175.800 0.061 0.000 1.113 135 F CA 1.745 59.803 58.000 0.097 0.000 1.218 135 F CB -0.368 38.779 39.000 0.244 0.000 0.984 135 F HN 0.095 nan 8.300 nan 0.000 0.472 136 T N -1.907 112.605 114.554 -0.071 0.000 2.962 136 T HA -0.168 4.106 4.350 -0.127 0.000 0.270 136 T C 1.713 176.302 174.700 -0.184 0.000 1.088 136 T CA 1.012 62.969 62.100 -0.238 0.000 1.127 136 T CB -0.434 68.437 68.868 0.005 0.000 0.883 136 T HN 0.357 nan 8.240 nan 0.000 0.493 137 Q N 0.671 120.429 119.800 -0.070 0.000 2.224 137 Q HA 0.005 4.269 4.340 -0.127 0.000 0.203 137 Q C 2.555 178.493 176.000 -0.103 0.000 0.970 137 Q CA 1.091 56.864 55.803 -0.050 0.000 0.865 137 Q CB -0.351 28.390 28.738 0.006 0.000 0.922 137 Q HN 0.609 nan 8.270 nan 0.000 0.445 138 V N -0.033 119.786 119.914 -0.159 0.000 2.326 138 V HA -0.094 3.949 4.120 -0.127 0.000 0.238 138 V C 1.353 177.290 176.094 -0.262 0.000 1.038 138 V CA 0.755 62.950 62.300 -0.176 0.000 1.032 138 V CB -0.454 31.261 31.823 -0.179 0.000 0.675 138 V HN 0.170 nan 8.190 nan 0.000 0.467 139 Q N 1.398 120.917 119.800 -0.470 0.000 3.151 139 Q HA 0.048 4.311 4.340 -0.127 0.000 0.277 139 Q C 1.269 176.982 176.000 -0.478 0.000 1.343 139 Q CA 0.232 55.692 55.803 -0.572 0.000 0.925 139 Q CB -0.746 27.296 28.738 -1.160 0.000 1.771 139 Q HN 0.279 nan 8.270 nan 0.000 0.514 140 R N 0.892 121.209 120.500 -0.305 0.000 2.366 140 R HA -0.117 4.147 4.340 -0.127 0.000 0.201 140 R C -0.115 175.968 176.300 -0.362 0.000 1.057 140 R CA 0.668 56.612 56.100 -0.260 0.000 1.086 140 R CB 0.265 30.490 30.300 -0.124 0.000 0.914 140 R HN 0.541 nan 8.270 nan 0.000 0.476 141 D N -0.443 119.710 120.400 -0.412 0.000 2.232 141 D HA 0.042 4.606 4.640 -0.127 0.000 0.220 141 D C 0.641 176.467 176.300 -0.789 0.000 0.982 141 D CA 0.718 54.484 54.000 -0.389 0.000 0.892 141 D CB 0.183 40.891 40.800 -0.154 0.000 1.040 141 D HN 0.048 nan 8.370 nan 0.000 0.463 142 M N 0.211 119.509 119.600 -0.504 0.000 2.240 142 M HA 0.172 4.576 4.480 -0.127 0.000 0.317 142 M C -0.815 175.112 176.300 -0.622 0.000 1.087 142 M CA 0.545 55.651 55.300 -0.325 0.000 1.176 142 M CB 0.521 33.182 32.600 0.101 0.000 1.439 142 M HN -0.078 nan 8.290 nan 0.000 0.452 143 F N -0.381 119.718 119.950 0.249 0.000 2.547 143 F HA 0.408 4.850 4.527 -0.141 0.000 0.316 143 F C 0.556 176.618 175.800 0.437 0.000 1.121 143 F CA -0.922 57.261 58.000 0.306 0.000 0.911 143 F CB 1.746 40.931 39.000 0.308 0.000 1.179 143 F HN 0.522 nan 8.300 nan 0.000 0.443 144 T N -0.470 114.405 114.554 0.535 0.000 2.897 144 T HA 0.333 4.606 4.350 -0.127 0.000 0.278 144 T C 0.840 175.624 174.700 0.139 0.000 0.981 144 T CA -0.706 61.698 62.100 0.507 0.000 0.973 144 T CB 1.150 70.383 68.868 0.607 0.000 1.092 144 T HN 0.560 nan 8.240 nan 0.000 0.543 145 L N 0.495 121.541 121.223 -0.295 0.000 2.127 145 L HA 0.043 4.307 4.340 -0.127 0.000 0.211 145 L C 2.028 178.846 176.870 -0.087 0.000 1.089 145 L CA 1.889 56.268 54.840 -0.768 0.000 0.757 145 L CB -1.212 40.527 42.059 -0.534 0.000 0.899 145 L HN 0.777 nan 8.230 nan 0.000 0.434 146 E N -0.549 119.768 120.200 0.195 0.000 2.502 146 E HA -0.054 4.220 4.350 -0.127 0.000 0.194 146 E C 1.180 177.919 176.600 0.232 0.000 1.062 146 E CA 0.471 57.022 56.400 0.252 0.000 0.867 146 E CB -0.148 29.684 29.700 0.219 0.000 0.888 146 E HN 0.516 nan 8.360 nan 0.000 0.510 147 D N 0.104 120.644 120.400 0.233 0.000 2.350 147 D HA -0.019 4.545 4.640 -0.127 0.000 0.213 147 D C 0.561 177.027 176.300 0.276 0.000 1.031 147 D CA 0.455 54.640 54.000 0.309 0.000 0.861 147 D CB 0.264 41.304 40.800 0.400 0.000 0.926 147 D HN 0.217 nan 8.370 nan 0.000 0.520 148 T N -1.470 113.160 114.554 0.127 0.000 2.902 148 T HA 0.211 4.485 4.350 -0.127 0.000 0.280 148 T C 1.339 175.832 174.700 -0.345 0.000 0.992 148 T CA -0.802 61.283 62.100 -0.025 0.000 1.015 148 T CB 2.021 70.866 68.868 -0.037 0.000 1.044 148 T HN -0.170 nan 8.240 nan 0.000 0.520 149 L N 1.478 122.291 121.223 -0.684 0.000 1.989 149 L HA 0.002 4.265 4.340 -0.127 0.000 0.211 149 L C 2.312 178.974 176.870 -0.346 0.000 1.071 149 L CA 1.671 55.911 54.840 -1.000 0.000 0.749 149 L CB -1.073 40.611 42.059 -0.624 0.000 0.890 149 L HN 0.827 nan 8.230 nan 0.000 0.431 150 L N -0.750 120.379 121.223 -0.157 0.000 2.017 150 L HA -0.113 4.151 4.340 -0.127 0.000 0.208 150 L C 2.583 179.535 176.870 0.136 0.000 1.073 150 L CA 1.337 56.178 54.840 0.002 0.000 0.745 150 L CB -1.497 40.543 42.059 -0.032 0.000 0.894 150 L HN 0.484 nan 8.230 nan 0.000 0.432 151 G N -1.148 107.731 108.800 0.132 0.000 2.440 151 G HA2 -0.350 3.533 3.960 -0.127 0.000 0.218 151 G HA3 -0.350 3.533 3.960 -0.127 0.000 0.218 151 G C 1.517 176.642 174.900 0.374 0.000 1.154 151 G CA 0.809 46.123 45.100 0.356 0.000 0.767 151 G HN 0.350 nan 8.290 nan 0.000 0.552 152 Y N 1.027 121.378 120.300 0.085 0.000 2.128 152 Y HA -0.087 4.380 4.550 -0.137 0.000 0.284 152 Y C 2.657 178.609 175.900 0.087 0.000 1.154 152 Y CA 1.414 59.564 58.100 0.083 0.000 1.149 152 Y CB -0.156 38.311 38.460 0.012 0.000 0.976 152 Y HN 0.108 nan 8.280 nan 0.000 0.505 153 L N -0.584 120.714 121.223 0.125 0.000 2.042 153 L HA -0.258 4.005 4.340 -0.127 0.000 0.210 153 L C 2.509 179.378 176.870 -0.002 0.000 1.076 153 L CA 1.486 56.349 54.840 0.037 0.000 0.749 153 L CB -0.729 41.389 42.059 0.099 0.000 0.893 153 L HN 0.362 nan 8.230 nan 0.000 0.432 154 A N -1.930 120.934 122.820 0.072 0.000 2.220 154 A HA -0.014 4.229 4.320 -0.127 0.000 0.211 154 A C 0.558 178.450 177.584 0.512 0.000 1.176 154 A CA -0.224 51.886 52.037 0.121 0.000 0.834 154 A CB -0.194 18.563 19.000 -0.405 0.000 0.868 154 A HN 0.235 nan 8.150 nan 0.000 0.488 155 D N 1.313 122.003 120.400 0.483 0.000 2.531 155 D HA 0.130 4.694 4.640 -0.127 0.000 0.239 155 D C -0.004 176.481 176.300 0.308 0.000 1.144 155 D CA 1.047 55.332 54.000 0.475 0.000 0.869 155 D CB 0.148 41.110 40.800 0.270 0.000 1.160 155 D HN 0.264 nan 8.370 nan 0.000 0.484 156 D N 1.123 121.706 120.400 0.305 0.000 3.028 156 D HA -0.200 4.364 4.640 -0.127 0.000 0.207 156 D C -0.128 176.316 176.300 0.239 0.000 1.100 156 D CA 0.668 54.793 54.000 0.209 0.000 0.995 156 D CB -1.136 39.742 40.800 0.128 0.000 1.108 156 D HN 0.385 nan 8.370 nan 0.000 0.421 157 L N 0.043 121.487 121.223 0.367 0.000 2.352 157 L HA 0.565 4.828 4.340 -0.127 0.000 0.269 157 L C 0.729 177.838 176.870 0.397 0.000 1.034 157 L CA -0.293 54.789 54.840 0.403 0.000 0.806 157 L CB 1.909 44.285 42.059 0.528 0.000 1.244 157 L HN -0.226 nan 8.230 nan 0.000 0.447 158 T N 0.120 114.805 114.554 0.219 0.000 2.876 158 T HA 0.646 4.920 4.350 -0.127 0.000 0.289 158 T C -1.442 173.132 174.700 -0.211 0.000 1.014 158 T CA -0.472 61.569 62.100 -0.097 0.000 0.986 158 T CB 1.491 70.295 68.868 -0.106 0.000 1.021 158 T HN 0.642 nan 8.240 nan 0.000 0.458 159 W N 0.886 121.823 121.300 -0.606 0.000 3.363 159 W HA 0.679 5.245 4.660 -0.156 0.000 0.306 159 W C -1.220 174.867 176.519 -0.720 0.000 1.253 159 W CA -1.242 55.521 57.345 -0.970 0.000 1.195 159 W CB 0.136 28.530 29.460 -1.777 0.000 1.366 159 W HN 1.003 nan 8.180 nan 0.000 0.551 160 c N 1.082 119.446 118.600 -0.394 0.000 3.312 160 c HA 1.026 5.520 4.570 -0.127 0.000 0.332 160 c C 0.294 174.506 174.090 0.204 0.000 1.340 160 c CA 0.059 56.284 56.329 -0.173 0.000 1.265 160 c CB 1.464 43.835 42.510 -0.231 0.000 1.563 160 c HN 1.536 nan 8.230 nan 0.000 0.471 161 G N -0.183 108.835 108.800 0.362 0.000 3.217 161 G HA2 0.806 4.690 3.960 -0.127 0.000 0.213 161 G HA3 0.806 4.690 3.960 -0.127 0.000 0.213 161 G C -1.444 173.550 174.900 0.156 0.000 1.294 161 G CA -0.510 44.756 45.100 0.275 0.000 0.987 161 G HN 0.951 nan 8.290 nan 0.000 0.584 162 E N -0.983 119.286 120.200 0.115 0.000 2.317 162 E HA 0.300 4.573 4.350 -0.127 0.000 0.270 162 E C -0.116 176.556 176.600 0.121 0.000 0.885 162 E CA -0.856 55.608 56.400 0.105 0.000 0.760 162 E CB 2.687 32.433 29.700 0.077 0.000 1.227 162 E HN 0.258 nan 8.360 nan 0.000 0.434 163 F N 2.278 122.224 119.950 -0.007 0.000 2.134 163 F HA -0.084 4.366 4.527 -0.129 0.000 0.299 163 F C 1.872 177.692 175.800 0.032 0.000 1.097 163 F CA 1.999 60.021 58.000 0.037 0.000 1.264 163 F CB 0.020 39.082 39.000 0.103 0.000 1.001 163 F HN 0.590 nan 8.300 nan 0.000 0.479 164 A N -0.872 121.912 122.820 -0.060 0.000 2.169 164 A HA 0.194 4.437 4.320 -0.127 0.000 0.212 164 A C 0.969 178.461 177.584 -0.153 0.000 1.153 164 A CA 1.026 52.960 52.037 -0.170 0.000 0.756 164 A CB -0.922 18.067 19.000 -0.018 0.000 0.813 164 A HN 0.430 nan 8.150 nan 0.000 0.471 165 T N -4.343 110.151 114.554 -0.100 0.000 2.812 165 T HA 0.442 4.715 4.350 -0.127 0.000 0.294 165 T C 0.290 174.954 174.700 -0.059 0.000 1.159 165 T CA 0.257 62.319 62.100 -0.064 0.000 1.008 165 T CB 1.319 70.177 68.868 -0.016 0.000 1.289 165 T HN 0.397 nan 8.240 nan 0.000 0.514 166 S N -0.737 114.937 115.700 -0.044 0.000 2.622 166 S HA 0.299 4.693 4.470 -0.127 0.000 0.236 166 S C 0.261 174.858 174.600 -0.006 0.000 0.956 166 S CA -0.691 57.481 58.200 -0.046 0.000 0.971 166 S CB -0.626 62.542 63.200 -0.054 0.000 0.782 166 S HN 0.630 nan 8.310 nan 0.000 0.468 167 K N 1.224 121.638 120.400 0.024 0.000 2.144 167 K HA 0.429 4.672 4.320 -0.127 0.000 0.270 167 K C -0.272 176.371 176.600 0.073 0.000 1.005 167 K CA -0.492 55.836 56.287 0.068 0.000 0.932 167 K CB 0.990 33.537 32.500 0.079 0.000 1.021 167 K HN 0.303 nan 8.250 nan 0.000 0.462 168 I N 2.379 123.000 120.570 0.086 0.000 2.474 168 I HA -0.039 4.054 4.170 -0.127 0.000 0.287 168 I C 0.509 176.551 176.117 -0.125 0.000 1.048 168 I CA -0.296 60.995 61.300 -0.016 0.000 1.383 168 I CB 0.590 38.495 38.000 -0.160 0.000 1.412 168 I HN 0.489 nan 8.210 nan 0.000 0.531 169 N N 6.029 124.662 118.700 -0.112 0.000 2.558 169 N HA 0.105 4.768 4.740 -0.127 0.000 0.233 169 N C -0.062 175.381 175.510 -0.113 0.000 1.038 169 N CA -0.015 53.017 53.050 -0.031 0.000 0.934 169 N CB 0.284 38.815 38.487 0.073 0.000 1.175 169 N HN 0.363 nan 8.380 nan 0.000 0.512 170 Y N 0.946 121.299 120.300 0.088 0.000 2.529 170 Y HA 0.111 4.585 4.550 -0.127 0.000 0.290 170 Y C 1.814 177.749 175.900 0.058 0.000 1.177 170 Y CA 0.149 58.291 58.100 0.070 0.000 1.305 170 Y CB 0.527 39.030 38.460 0.071 0.000 1.047 170 Y HN 0.469 nan 8.280 nan 0.000 0.522 171 Q N -0.247 119.654 119.800 0.169 0.000 2.304 171 Q HA 0.146 4.409 4.340 -0.127 0.000 0.204 171 Q C 0.612 176.676 176.000 0.107 0.000 0.936 171 Q CA 0.888 56.764 55.803 0.122 0.000 0.878 171 Q CB 0.562 29.350 28.738 0.083 0.000 0.983 171 Q HN 0.390 nan 8.270 nan 0.000 0.516 172 S N -1.475 114.306 115.700 0.133 0.000 2.565 172 S HA 0.610 5.003 4.470 -0.127 0.000 0.269 172 S C -0.919 173.815 174.600 0.223 0.000 1.153 172 S CA -0.948 57.354 58.200 0.170 0.000 0.835 172 S CB 1.669 64.985 63.200 0.192 0.000 1.122 172 S HN 0.161 nan 8.310 nan 0.000 0.462 173 c N 1.491 120.163 118.600 0.120 0.000 2.898 173 c HA 0.754 5.247 4.570 -0.127 0.000 0.304 173 c C -2.729 171.238 174.090 -0.205 0.000 1.237 173 c CA -1.335 54.926 56.329 -0.113 0.000 1.529 173 c CB 1.656 44.039 42.510 -0.212 0.000 2.021 173 c HN 0.764 nan 8.230 nan 0.000 0.474 174 P HA 0.077 nan 4.420 nan 0.000 0.265 174 P C -0.935 176.271 177.300 -0.156 0.000 1.193 174 P CA 0.537 63.346 63.100 -0.486 0.000 0.765 174 P CB 0.343 31.602 31.700 -0.735 0.000 0.823 175 D N 1.910 122.301 120.400 -0.014 0.000 2.256 175 D HA 0.056 4.619 4.640 -0.127 0.000 0.250 175 D C 0.710 177.056 176.300 0.076 0.000 1.093 175 D CA -0.329 53.702 54.000 0.053 0.000 0.882 175 D CB 0.433 41.285 40.800 0.086 0.000 1.185 175 D HN 0.344 nan 8.370 nan 0.000 0.437 176 W N 4.615 125.880 121.300 -0.059 0.000 2.338 176 W HA -0.139 4.461 4.660 -0.101 0.000 0.304 176 W C 2.015 178.517 176.519 -0.029 0.000 1.212 176 W CA 1.176 58.490 57.345 -0.051 0.000 1.264 176 W CB 0.093 29.530 29.460 -0.039 0.000 1.142 176 W HN 0.452 nan 8.180 nan 0.000 0.512 177 R N 0.235 120.852 120.500 0.195 0.000 2.057 177 R HA -0.061 4.202 4.340 -0.127 0.000 0.224 177 R C 2.158 178.428 176.300 -0.050 0.000 1.136 177 R CA 1.517 57.633 56.100 0.027 0.000 0.968 177 R CB -0.303 30.120 30.300 0.206 0.000 0.863 177 R HN 0.078 nan 8.270 nan 0.000 0.433 178 K N -0.176 120.238 120.400 0.023 0.000 2.155 178 K HA -0.053 4.190 4.320 -0.127 0.000 0.203 178 K C 1.263 177.881 176.600 0.029 0.000 1.052 178 K CA 1.403 57.707 56.287 0.028 0.000 0.948 178 K CB 0.179 32.718 32.500 0.065 0.000 0.728 178 K HN 0.241 nan 8.250 nan 0.000 0.448 179 D N -0.870 119.542 120.400 0.021 0.000 3.012 179 D HA 0.084 4.648 4.640 -0.127 0.000 0.284 179 D C 0.573 176.844 176.300 -0.048 0.000 1.259 179 D CA 0.766 54.802 54.000 0.061 0.000 1.036 179 D CB 0.470 41.345 40.800 0.124 0.000 1.167 179 D HN 0.286 nan 8.370 nan 0.000 0.429 180 c N -0.371 118.136 118.600 -0.155 0.000 3.283 180 c HA 0.499 4.993 4.570 -0.127 0.000 0.359 180 c C 1.224 175.139 174.090 -0.292 0.000 1.160 180 c CA -0.511 55.689 56.329 -0.215 0.000 1.232 180 c CB 1.093 43.505 42.510 -0.163 0.000 1.571 180 c HN 0.248 nan 8.230 nan 0.000 0.522 181 S N 0.074 115.539 115.700 -0.391 0.000 2.501 181 S HA 0.008 4.402 4.470 -0.127 0.000 0.220 181 S C 0.511 175.098 174.600 -0.021 0.000 0.997 181 S CA 0.534 58.493 58.200 -0.401 0.000 0.919 181 S CB -0.460 62.388 63.200 -0.586 0.000 0.778 181 S HN 0.805 nan 8.310 nan 0.000 0.523 182 N N 4.019 122.685 118.700 -0.056 0.000 2.802 182 N HA 0.137 4.800 4.740 -0.127 0.000 0.288 182 N C -0.441 175.072 175.510 0.005 0.000 1.268 182 N CA -0.050 53.006 53.050 0.010 0.000 1.035 182 N CB -0.168 38.313 38.487 -0.009 0.000 1.353 182 N HN 0.724 nan 8.380 nan 0.000 0.522 183 N N -0.547 118.149 118.700 -0.006 0.000 2.476 183 N HA 0.283 4.947 4.740 -0.127 0.000 0.275 183 N C -2.233 173.264 175.510 -0.022 0.000 1.190 183 N CA -1.288 51.715 53.050 -0.078 0.000 0.977 183 N CB 1.607 39.987 38.487 -0.178 0.000 1.200 183 N HN -0.231 nan 8.380 nan 0.000 0.515 184 P HA -0.090 nan 4.420 nan 0.000 0.216 184 P C 1.594 178.833 177.300 -0.101 0.000 1.150 184 P CA 0.762 63.882 63.100 0.033 0.000 0.837 184 P CB 0.231 31.845 31.700 -0.143 0.000 0.786 185 V N -0.593 118.967 119.914 -0.591 0.000 2.379 185 V HA -0.169 3.875 4.120 -0.127 0.000 0.245 185 V C 2.361 178.449 176.094 -0.010 0.000 1.044 185 V CA 2.218 64.121 62.300 -0.662 0.000 1.036 185 V CB -1.337 30.024 31.823 -0.770 0.000 0.664 185 V HN 0.137 nan 8.190 nan 0.000 0.453 186 S N -0.125 115.612 115.700 0.061 0.000 2.371 186 S HA -0.123 4.270 4.470 -0.127 0.000 0.224 186 S C 2.039 176.757 174.600 0.197 0.000 1.029 186 S CA 1.269 59.581 58.200 0.187 0.000 0.978 186 S CB -0.071 63.307 63.200 0.297 0.000 0.833 186 S HN 0.365 nan 8.310 nan 0.000 0.466 187 V N 1.661 121.689 119.914 0.190 0.000 2.332 187 V HA -0.190 3.854 4.120 -0.127 0.000 0.248 187 V C 1.882 178.026 176.094 0.083 0.000 1.055 187 V CA 1.941 64.362 62.300 0.201 0.000 1.038 187 V CB -0.780 31.218 31.823 0.292 0.000 0.651 187 V HN 0.536 nan 8.190 nan 0.000 0.450 188 F N -0.119 119.714 119.950 -0.195 0.000 2.069 188 F HA -0.228 4.218 4.527 -0.135 0.000 0.298 188 F C 2.048 177.594 175.800 -0.422 0.000 1.113 188 F CA 1.858 59.446 58.000 -0.686 0.000 1.214 188 F CB -0.431 38.148 39.000 -0.701 0.000 0.978 188 F HN 0.158 nan 8.300 nan 0.000 0.474 189 W N 0.926 122.209 121.300 -0.030 0.000 2.402 189 W HA -0.065 4.478 4.660 -0.194 0.000 0.286 189 W C 2.626 179.029 176.519 -0.194 0.000 1.221 189 W CA 1.133 58.397 57.345 -0.135 0.000 1.257 189 W CB -0.351 29.126 29.460 0.028 0.000 1.120 189 W HN -0.035 nan 8.180 nan 0.000 0.551 190 K N 0.057 120.505 120.400 0.080 0.000 2.026 190 K HA -0.167 4.076 4.320 -0.127 0.000 0.208 190 K C 1.833 178.407 176.600 -0.044 0.000 1.048 190 K CA 2.132 58.438 56.287 0.032 0.000 0.929 190 K CB -0.429 32.109 32.500 0.065 0.000 0.713 190 K HN -0.035 nan 8.250 nan 0.000 0.439 191 T N 1.129 115.607 114.554 -0.126 0.000 2.674 191 T HA -0.141 4.133 4.350 -0.127 0.000 0.265 191 T C 1.897 176.468 174.700 -0.215 0.000 1.039 191 T CA 1.796 63.801 62.100 -0.158 0.000 1.150 191 T CB -0.406 68.344 68.868 -0.196 0.000 0.864 191 T HN 0.304 nan 8.240 nan 0.000 0.427 192 V N 0.215 119.879 119.914 -0.416 0.000 2.515 192 V HA -0.068 3.976 4.120 -0.127 0.000 0.250 192 V C 2.348 178.390 176.094 -0.087 0.000 1.058 192 V CA 1.757 63.843 62.300 -0.357 0.000 1.064 192 V CB -1.080 30.321 31.823 -0.703 0.000 0.675 192 V HN 0.324 nan 8.190 nan 0.000 0.461 193 S N 0.025 115.714 115.700 -0.019 0.000 2.387 193 S HA -0.071 4.323 4.470 -0.127 0.000 0.226 193 S C 2.024 176.680 174.600 0.094 0.000 1.026 193 S CA 1.627 59.876 58.200 0.081 0.000 0.972 193 S CB -0.420 62.812 63.200 0.053 0.000 0.814 193 S HN 0.678 nan 8.310 nan 0.000 0.477 194 R N 1.400 121.921 120.500 0.034 0.000 2.082 194 R HA -0.067 4.197 4.340 -0.127 0.000 0.234 194 R C 2.529 178.856 176.300 0.046 0.000 1.136 194 R CA 1.636 57.754 56.100 0.029 0.000 0.935 194 R CB -0.230 30.074 30.300 0.007 0.000 0.842 194 R HN 0.217 nan 8.270 nan 0.000 0.430 195 R N -0.744 119.778 120.500 0.036 0.000 2.105 195 R HA -0.190 4.074 4.340 -0.127 0.000 0.239 195 R C 2.147 178.518 176.300 0.118 0.000 1.135 195 R CA 1.813 57.942 56.100 0.048 0.000 0.967 195 R CB -0.374 29.936 30.300 0.017 0.000 0.861 195 R HN 0.255 nan 8.270 nan 0.000 0.442 196 F N 0.714 120.654 119.950 -0.016 0.000 2.146 196 F HA -0.053 4.452 4.527 -0.036 0.000 0.298 196 F C 2.114 177.928 175.800 0.023 0.000 1.096 196 F CA 1.264 59.273 58.000 0.015 0.000 1.275 196 F CB -0.530 38.493 39.000 0.039 0.000 1.008 196 F HN 0.093 nan 8.300 nan 0.000 0.480 197 A N -0.018 122.840 122.820 0.064 0.000 1.902 197 A HA -0.202 4.042 4.320 -0.127 0.000 0.217 197 A C 2.057 179.597 177.584 -0.074 0.000 1.181 197 A CA 1.775 53.791 52.037 -0.036 0.000 0.623 197 A CB -0.864 18.144 19.000 0.013 0.000 0.818 197 A HN 0.528 nan 8.150 nan 0.000 0.443 198 E N -0.309 119.868 120.200 -0.038 0.000 2.333 198 E HA -0.029 4.244 4.350 -0.127 0.000 0.198 198 E C 1.876 178.438 176.600 -0.062 0.000 1.007 198 E CA 0.643 57.020 56.400 -0.039 0.000 0.845 198 E CB -0.190 29.501 29.700 -0.015 0.000 0.766 198 E HN 0.645 nan 8.360 nan 0.000 0.507 199 A N 1.133 123.890 122.820 -0.106 0.000 2.132 199 A HA 0.320 4.564 4.320 -0.127 0.000 0.213 199 A C 1.264 178.761 177.584 -0.145 0.000 1.154 199 A CA 0.308 52.275 52.037 -0.118 0.000 0.753 199 A CB 0.117 19.035 19.000 -0.138 0.000 0.826 199 A HN 0.211 nan 8.150 nan 0.000 0.469 200 A N -0.513 122.202 122.820 -0.175 0.000 2.386 200 A HA 0.496 4.739 4.320 -0.127 0.000 0.248 200 A C 0.443 177.977 177.584 -0.082 0.000 1.082 200 A CA 0.301 52.249 52.037 -0.150 0.000 0.789 200 A CB -0.371 18.533 19.000 -0.160 0.000 1.025 200 A HN 1.424 nan 8.150 nan 0.000 0.490 201 c N -0.071 118.494 118.600 -0.057 0.000 3.291 201 c HA 0.853 5.347 4.570 -0.127 0.000 0.316 201 c C 0.016 174.091 174.090 -0.025 0.000 1.391 201 c CA -0.029 56.279 56.329 -0.035 0.000 1.394 201 c CB 0.836 43.332 42.510 -0.023 0.000 1.744 201 c HN 1.077 nan 8.230 nan 0.000 0.461 202 D N 0.238 120.626 120.400 -0.020 0.000 4.100 202 D HA -0.205 4.359 4.640 -0.127 0.000 0.138 202 D C -0.242 176.035 176.300 -0.038 0.000 0.819 202 D CA 1.732 55.724 54.000 -0.014 0.000 1.117 202 D CB -1.432 39.374 40.800 0.010 0.000 0.537 202 D HN 0.967 nan 8.370 nan 0.000 0.539 203 V N 1.331 121.221 119.914 -0.039 0.000 2.370 203 V HA 0.515 4.559 4.120 -0.127 0.000 0.279 203 V C 0.310 176.308 176.094 -0.161 0.000 1.029 203 V CA -0.633 61.590 62.300 -0.128 0.000 0.870 203 V CB 1.625 33.369 31.823 -0.131 0.000 0.984 203 V HN 0.314 nan 8.190 nan 0.000 0.451 204 V N 4.830 124.604 119.914 -0.233 0.000 2.459 204 V HA 0.484 4.527 4.120 -0.127 0.000 0.295 204 V C -0.518 175.358 176.094 -0.364 0.000 1.029 204 V CA -0.702 61.496 62.300 -0.171 0.000 0.874 204 V CB 1.656 33.423 31.823 -0.092 0.000 0.985 204 V HN 0.919 nan 8.190 nan 0.000 0.438 205 H N 1.862 120.800 119.070 -0.220 0.000 2.499 205 H HA 0.770 5.247 4.556 -0.132 0.000 0.340 205 H C -0.575 174.528 175.328 -0.376 0.000 1.148 205 H CA -0.521 55.254 56.048 -0.455 0.000 1.215 205 H CB 2.022 31.298 29.762 -0.810 0.000 1.529 205 H HN 0.469 nan 8.280 nan 0.000 0.510 206 V N 3.953 123.653 119.914 -0.356 0.000 2.623 206 V HA 0.341 4.385 4.120 -0.127 0.000 0.304 206 V C -1.005 174.910 176.094 -0.298 0.000 1.054 206 V CA -0.673 61.423 62.300 -0.340 0.000 0.882 206 V CB 1.413 32.908 31.823 -0.548 0.000 1.002 206 V HN 0.735 nan 8.190 nan 0.000 0.424 207 M N 7.192 126.699 119.600 -0.156 0.000 2.144 207 M HA 0.545 4.949 4.480 -0.127 0.000 0.356 207 M C -1.056 175.219 176.300 -0.041 0.000 1.217 207 M CA -0.160 55.118 55.300 -0.037 0.000 1.087 207 M CB 1.254 33.878 32.600 0.040 0.000 1.609 207 M HN 0.479 nan 8.290 nan 0.000 0.467 208 L N 1.539 122.747 121.223 -0.025 0.000 2.341 208 L HA 0.477 4.741 4.340 -0.127 0.000 0.267 208 L C -0.358 176.513 176.870 0.001 0.000 1.009 208 L CA -0.986 53.850 54.840 -0.008 0.000 0.819 208 L CB 1.873 43.942 42.059 0.017 0.000 1.323 208 L HN 0.493 nan 8.230 nan 0.000 0.425 209 D N 0.916 121.321 120.400 0.008 0.000 2.441 209 D HA 0.192 4.755 4.640 -0.127 0.000 0.221 209 D C 0.999 177.280 176.300 -0.031 0.000 1.156 209 D CA -0.206 53.787 54.000 -0.012 0.000 0.896 209 D CB 1.668 42.467 40.800 -0.002 0.000 1.028 209 D HN 0.645 nan 8.370 nan 0.000 0.509 210 G N 2.030 110.786 108.800 -0.072 0.000 2.679 210 G HA2 -0.172 3.712 3.960 -0.127 0.000 0.212 210 G HA3 -0.172 3.712 3.960 -0.127 0.000 0.212 210 G C 1.289 176.111 174.900 -0.131 0.000 1.137 210 G CA 0.733 45.748 45.100 -0.141 0.000 0.787 210 G HN 0.505 nan 8.290 nan 0.000 0.534 211 S N -0.568 115.086 115.700 -0.076 0.000 2.558 211 S HA 0.209 4.602 4.470 -0.127 0.000 0.217 211 S C 1.935 176.516 174.600 -0.031 0.000 0.975 211 S CA -0.308 57.863 58.200 -0.048 0.000 0.912 211 S CB 0.115 63.300 63.200 -0.024 0.000 0.776 211 S HN 0.315 nan 8.310 nan 0.000 0.526 212 R N 1.227 121.710 120.500 -0.028 0.000 2.213 212 R HA 0.061 4.325 4.340 -0.127 0.000 0.198 212 R C 1.801 178.093 176.300 -0.014 0.000 1.047 212 R CA 1.522 57.612 56.100 -0.016 0.000 0.951 212 R CB -0.789 29.505 30.300 -0.010 0.000 0.730 212 R HN 0.521 nan 8.270 nan 0.000 0.493 213 S N -2.251 113.442 115.700 -0.012 0.000 4.027 213 S HA 0.021 4.415 4.470 -0.127 0.000 0.102 213 S C -1.004 173.594 174.600 -0.004 0.000 0.835 213 S CA -0.274 57.922 58.200 -0.008 0.000 1.442 213 S CB -0.115 63.081 63.200 -0.007 0.000 1.225 213 S HN 0.245 nan 8.310 nan 0.000 0.336 214 K N 2.086 122.481 120.400 -0.009 0.000 2.419 214 K HA 0.514 4.757 4.320 -0.127 0.000 0.244 214 K C 0.540 177.145 176.600 0.009 0.000 1.045 214 K CA -0.211 56.071 56.287 -0.009 0.000 1.004 214 K CB 0.787 33.258 32.500 -0.049 0.000 1.376 214 K HN 0.349 nan 8.250 nan 0.000 0.460 215 I N 1.440 122.036 120.570 0.042 0.000 2.179 215 I HA -0.195 3.898 4.170 -0.127 0.000 0.242 215 I C 0.805 177.013 176.117 0.151 0.000 1.088 215 I CA 1.191 62.531 61.300 0.066 0.000 1.357 215 I CB 0.035 38.068 38.000 0.054 0.000 1.051 215 I HN 0.392 nan 8.210 nan 0.000 0.409 216 F N 2.030 122.002 119.950 0.037 0.000 2.404 216 F HA 0.365 4.810 4.527 -0.136 0.000 0.354 216 F C -0.416 175.417 175.800 0.055 0.000 1.122 216 F CA -1.271 56.774 58.000 0.075 0.000 1.080 216 F CB 0.523 39.569 39.000 0.075 0.000 1.131 216 F HN -0.150 nan 8.300 nan 0.000 0.471 217 D N 5.805 125.806 120.400 -0.664 0.000 2.440 217 D HA 0.220 4.784 4.640 -0.127 0.000 0.239 217 D C 0.519 176.303 176.300 -0.859 0.000 1.084 217 D CA -0.292 53.355 54.000 -0.588 0.000 0.843 217 D CB 1.399 42.047 40.800 -0.254 0.000 1.097 217 D HN 0.667 nan 8.370 nan 0.000 0.531 218 K N 1.755 121.682 120.400 -0.787 0.000 2.360 218 K HA -0.093 4.151 4.320 -0.127 0.000 0.201 218 K C 0.311 176.776 176.600 -0.226 0.000 1.046 218 K CA 0.847 56.851 56.287 -0.472 0.000 0.945 218 K CB 0.404 32.796 32.500 -0.180 0.000 0.750 218 K HN 0.408 nan 8.250 nan 0.000 0.464 219 D N 0.371 120.649 120.400 -0.203 0.000 2.354 219 D HA -0.032 4.532 4.640 -0.127 0.000 0.209 219 D C 0.815 177.022 176.300 -0.155 0.000 1.015 219 D CA 0.271 54.204 54.000 -0.112 0.000 0.867 219 D CB 0.179 40.943 40.800 -0.060 0.000 0.933 219 D HN 0.132 nan 8.370 nan 0.000 0.520 220 S N -0.646 114.945 115.700 -0.182 0.000 2.606 220 S HA 0.083 4.477 4.470 -0.127 0.000 0.257 220 S C 1.480 175.996 174.600 -0.141 0.000 1.327 220 S CA -0.228 57.875 58.200 -0.163 0.000 0.984 220 S CB 1.101 64.249 63.200 -0.087 0.000 0.941 220 S HN -0.064 nan 8.310 nan 0.000 0.576 221 T N 0.570 115.033 114.554 -0.151 0.000 2.821 221 T HA -0.039 4.235 4.350 -0.127 0.000 0.267 221 T C 1.230 175.890 174.700 -0.067 0.000 1.046 221 T CA 1.394 63.421 62.100 -0.122 0.000 1.139 221 T CB -0.592 68.182 68.868 -0.157 0.000 0.871 221 T HN 0.587 nan 8.240 nan 0.000 0.454 222 F N 2.230 122.091 119.950 -0.149 0.000 2.102 222 F HA 0.039 4.469 4.527 -0.160 0.000 0.298 222 F C 2.331 178.150 175.800 0.030 0.000 1.105 222 F CA 1.399 59.354 58.000 -0.075 0.000 1.239 222 F CB -0.881 38.082 39.000 -0.061 0.000 0.991 222 F HN 0.144 nan 8.300 nan 0.000 0.474 223 G N -1.029 107.657 108.800 -0.191 0.000 2.403 223 G HA2 -0.187 3.697 3.960 -0.127 0.000 0.216 223 G HA3 -0.187 3.697 3.960 -0.127 0.000 0.216 223 G C 1.628 176.467 174.900 -0.102 0.000 1.154 223 G CA 0.949 45.950 45.100 -0.165 0.000 0.784 223 G HN 0.522 nan 8.290 nan 0.000 0.538 224 S N -1.023 114.639 115.700 -0.064 0.000 2.492 224 S HA 0.237 4.630 4.470 -0.127 0.000 0.218 224 S C 1.745 176.408 174.600 0.106 0.000 1.016 224 S CA 0.800 59.035 58.200 0.058 0.000 0.916 224 S CB 0.536 63.746 63.200 0.017 0.000 0.791 224 S HN 0.084 nan 8.310 nan 0.000 0.513 225 V N 1.030 120.943 119.914 -0.001 0.000 3.001 225 V HA 0.134 4.178 4.120 -0.127 0.000 0.228 225 V C 2.509 178.572 176.094 -0.052 0.000 1.204 225 V CA 0.522 62.824 62.300 0.004 0.000 1.247 225 V CB -0.661 31.158 31.823 -0.006 0.000 1.093 225 V HN 0.288 nan 8.190 nan 0.000 0.504 226 Q N 0.096 119.818 119.800 -0.131 0.000 2.079 226 Q HA -0.139 4.124 4.340 -0.127 0.000 0.200 226 Q C 2.286 178.131 176.000 -0.258 0.000 0.974 226 Q CA 1.715 57.441 55.803 -0.129 0.000 0.840 226 Q CB -0.259 28.472 28.738 -0.011 0.000 0.898 226 Q HN 0.458 nan 8.270 nan 0.000 0.430 227 V N 0.903 120.492 119.914 -0.542 0.000 2.392 227 V HA -0.240 3.804 4.120 -0.127 0.000 0.249 227 V C 1.719 177.493 176.094 -0.534 0.000 1.059 227 V CA 1.706 63.625 62.300 -0.635 0.000 1.051 227 V CB -0.513 30.794 31.823 -0.860 0.000 0.658 227 V HN 0.439 nan 8.190 nan 0.000 0.455 228 H N -0.819 118.169 119.070 -0.137 0.000 2.539 228 H HA 0.196 4.675 4.556 -0.128 0.000 0.267 228 H C 1.307 176.597 175.328 -0.062 0.000 0.982 228 H CA 0.353 56.351 56.048 -0.084 0.000 1.146 228 H CB 0.168 29.890 29.762 -0.067 0.000 1.382 228 H HN 0.484 nan 8.280 nan 0.000 0.577 229 N N 0.391 119.081 118.700 -0.017 0.000 2.159 229 N HA 0.082 4.746 4.740 -0.127 0.000 0.217 229 N C 0.081 175.574 175.510 -0.029 0.000 1.223 229 N CA -0.030 53.016 53.050 -0.007 0.000 0.896 229 N CB 1.682 40.171 38.487 0.003 0.000 1.064 229 N HN 0.157 nan 8.380 nan 0.000 0.518 230 L N 2.078 123.269 121.223 -0.053 0.000 2.490 230 L HA 0.033 4.296 4.340 -0.127 0.000 0.274 230 L C 0.578 177.426 176.870 -0.038 0.000 1.201 230 L CA 0.309 55.119 54.840 -0.050 0.000 0.869 230 L CB 0.406 42.429 42.059 -0.059 0.000 1.123 230 L HN -0.129 nan 8.230 nan 0.000 0.484 231 Q N 4.599 124.379 119.800 -0.034 0.000 2.360 231 Q HA 0.206 4.470 4.340 -0.127 0.000 0.254 231 Q C -1.785 174.201 176.000 -0.023 0.000 0.975 231 Q CA -1.812 53.976 55.803 -0.025 0.000 0.912 231 Q CB 1.498 30.221 28.738 -0.024 0.000 1.212 231 Q HN 0.364 nan 8.270 nan 0.000 0.452 232 P HA -0.159 nan 4.420 nan 0.000 0.220 232 P C 0.546 177.838 177.300 -0.014 0.000 1.148 232 P CA 1.077 64.168 63.100 -0.016 0.000 0.803 232 P CB 0.495 32.188 31.700 -0.012 0.000 0.782 233 E N -0.302 119.891 120.200 -0.012 0.000 2.209 233 E HA -0.178 4.095 4.350 -0.127 0.000 0.196 233 E C 1.601 178.193 176.600 -0.012 0.000 0.993 233 E CA 1.386 57.779 56.400 -0.011 0.000 0.819 233 E CB -0.374 29.320 29.700 -0.010 0.000 0.745 233 E HN 0.338 nan 8.360 nan 0.000 0.477 234 K N -0.883 119.507 120.400 -0.017 0.000 2.403 234 K HA 0.198 4.442 4.320 -0.127 0.000 0.199 234 K C -0.226 176.361 176.600 -0.022 0.000 1.199 234 K CA -0.010 56.266 56.287 -0.018 0.000 0.924 234 K CB 1.170 33.657 32.500 -0.023 0.000 1.137 234 K HN -0.161 nan 8.250 nan 0.000 0.510 235 V N 3.197 123.095 119.914 -0.027 0.000 2.432 235 V HA 0.050 4.093 4.120 -0.127 0.000 0.271 235 V C 1.018 177.095 176.094 -0.029 0.000 1.046 235 V CA 0.139 62.419 62.300 -0.033 0.000 0.945 235 V CB 1.232 33.031 31.823 -0.040 0.000 0.992 235 V HN 0.291 nan 8.190 nan 0.000 0.471 236 Q N 3.190 122.971 119.800 -0.032 0.000 2.165 236 Q HA 0.056 4.320 4.340 -0.127 0.000 0.197 236 Q C 0.117 176.097 176.000 -0.034 0.000 0.952 236 Q CA 0.974 56.761 55.803 -0.026 0.000 0.848 236 Q CB 0.687 29.412 28.738 -0.022 0.000 0.931 236 Q HN 0.777 nan 8.270 nan 0.000 0.470 237 T N 0.763 115.282 114.554 -0.058 0.000 2.956 237 T HA 0.411 4.685 4.350 -0.127 0.000 0.312 237 T C -1.696 172.933 174.700 -0.119 0.000 1.151 237 T CA -0.625 61.427 62.100 -0.080 0.000 1.024 237 T CB 1.838 70.640 68.868 -0.109 0.000 1.140 237 T HN 0.158 nan 8.240 nan 0.000 0.473 238 L N 2.788 123.959 121.223 -0.088 0.000 2.296 238 L HA 0.668 4.932 4.340 -0.127 0.000 0.286 238 L C -0.158 176.549 176.870 -0.270 0.000 1.023 238 L CA -0.295 54.475 54.840 -0.115 0.000 0.812 238 L CB 1.106 43.209 42.059 0.073 0.000 1.223 238 L HN 0.746 nan 8.230 nan 0.000 0.421 239 E N 4.370 124.324 120.200 -0.410 0.000 2.165 239 E HA 0.710 4.984 4.350 -0.127 0.000 0.266 239 E C -1.347 175.006 176.600 -0.412 0.000 0.889 239 E CA -0.823 55.296 56.400 -0.468 0.000 0.756 239 E CB 1.484 30.930 29.700 -0.424 0.000 1.131 239 E HN 0.831 nan 8.360 nan 0.000 0.411 240 A N 4.729 127.341 122.820 -0.347 0.000 2.301 240 A HA 0.449 4.693 4.320 -0.127 0.000 0.312 240 A C -1.352 176.256 177.584 0.040 0.000 1.182 240 A CA -0.616 51.330 52.037 -0.151 0.000 0.826 240 A CB 0.425 19.452 19.000 0.045 0.000 1.134 240 A HN 0.616 nan 8.150 nan 0.000 0.501 241 W N 2.798 124.014 121.300 -0.141 0.000 2.296 241 W HA 0.458 5.048 4.660 -0.117 0.000 0.316 241 W C -0.778 175.636 176.519 -0.174 0.000 1.022 241 W CA -1.190 56.037 57.345 -0.197 0.000 1.324 241 W CB 1.059 30.347 29.460 -0.287 0.000 1.227 241 W HN 0.347 nan 8.180 nan 0.000 0.409 242 V N 6.533 126.477 119.914 0.051 0.000 2.389 242 V HA 0.130 4.174 4.120 -0.127 0.000 0.264 242 V C 0.384 176.469 176.094 -0.015 0.000 1.049 242 V CA -0.448 61.852 62.300 -0.001 0.000 0.932 242 V CB 0.275 32.088 31.823 -0.016 0.000 1.011 242 V HN 0.121 nan 8.190 nan 0.000 0.475 243 I N 5.199 125.753 120.570 -0.027 0.000 2.301 243 I HA 0.308 4.402 4.170 -0.127 0.000 0.292 243 I C 0.488 176.617 176.117 0.021 0.000 1.046 243 I CA -0.463 60.824 61.300 -0.021 0.000 1.282 243 I CB 0.215 38.187 38.000 -0.047 0.000 1.409 243 I HN 0.564 nan 8.210 nan 0.000 0.484 244 H N 3.681 122.696 119.070 -0.092 0.000 2.690 244 H HA 0.413 4.892 4.556 -0.128 0.000 0.365 244 H C 1.051 176.374 175.328 -0.009 0.000 1.142 244 H CA 0.467 56.495 56.048 -0.032 0.000 1.417 244 H CB 0.818 30.588 29.762 0.013 0.000 1.446 244 H HN 0.739 nan 8.280 nan 0.000 0.599 245 G N 1.230 110.080 108.800 0.083 0.000 3.229 245 G HA2 0.310 4.193 3.960 -0.127 0.000 0.165 245 G HA3 0.310 4.193 3.960 -0.127 0.000 0.165 245 G C 0.812 175.757 174.900 0.075 0.000 1.753 245 G CA -0.051 45.081 45.100 0.053 0.000 1.054 245 G HN 0.780 nan 8.290 nan 0.000 0.544 246 G N -2.038 106.795 108.800 0.055 0.000 2.593 246 G HA2 0.561 4.445 3.960 -0.127 0.000 0.279 246 G HA3 0.561 4.445 3.960 -0.127 0.000 0.279 246 G C 0.129 175.080 174.900 0.086 0.000 1.329 246 G CA 1.788 46.922 45.100 0.058 0.000 1.036 246 G HN 1.838 nan 8.290 nan 0.000 0.555 247 R N -2.921 117.621 120.500 0.070 0.000 8.489 247 R HA 0.523 4.787 4.340 -0.127 0.000 0.247 247 R C 0.213 176.543 176.300 0.049 0.000 0.818 247 R CA 1.300 57.448 56.100 0.080 0.000 2.069 247 R CB -1.655 nan 30.300 nan 0.000 1.126 247 R HN 2.048 nan 8.270 nan 0.000 1.010 248 E N 0.724 120.942 120.200 0.030 0.000 3.677 248 E HA 0.491 4.765 4.350 -0.127 0.000 0.523 248 E C 1.169 177.759 176.600 -0.016 0.000 0.493 248 E CA 1.238 57.640 56.400 0.003 0.000 3.274 248 E CB -0.502 nan 29.700 nan 0.000 1.915 248 E HN 2.285 nan 8.360 nan 0.000 0.413 249 D N 0.036 120.419 120.400 -0.029 0.000 2.338 249 D HA 0.500 5.064 4.640 -0.127 0.000 0.255 249 D C -0.172 176.121 176.300 -0.012 0.000 1.237 249 D CA 0.339 54.302 54.000 -0.062 0.000 0.883 249 D CB 0.484 nan 40.800 nan 0.000 1.087 249 D HN 0.365 nan 8.370 nan 0.000 0.485 250 S N 0.426 116.127 115.700 0.002 0.000 2.718 250 S HA 0.717 5.110 4.470 -0.127 0.000 0.300 250 S C 0.283 175.035 174.600 0.253 0.000 1.117 250 S CA -0.720 57.586 58.200 0.177 0.000 1.002 250 S CB 1.173 64.603 63.200 0.383 0.000 1.092 250 S HN 0.593 nan 8.310 nan 0.000 0.542 251 R N 1.396 122.063 120.500 0.279 0.000 2.582 251 R HA 0.245 4.509 4.340 -0.127 0.000 0.271 251 R C -0.350 176.151 176.300 0.335 0.000 1.078 251 R CA -0.497 55.739 56.100 0.225 0.000 1.127 251 R CB 0.172 30.551 30.300 0.132 0.000 1.038 251 R HN 0.413 nan 8.270 nan 0.000 0.500 252 D N 2.299 122.840 120.400 0.236 0.000 2.367 252 D HA -0.013 4.550 4.640 -0.127 0.000 0.255 252 D C 0.439 176.814 176.300 0.125 0.000 1.300 252 D CA 0.200 54.322 54.000 0.203 0.000 0.959 252 D CB 0.329 41.218 40.800 0.148 0.000 1.064 252 D HN 0.467 nan 8.370 nan 0.000 0.509 253 L N 2.565 123.848 121.223 0.101 0.000 2.551 253 L HA -0.068 4.196 4.340 -0.127 0.000 0.228 253 L C 2.113 179.006 176.870 0.037 0.000 1.153 253 L CA 0.046 54.895 54.840 0.014 0.000 0.851 253 L CB -0.105 41.875 42.059 -0.132 0.000 0.959 253 L HN 0.491 nan 8.230 nan 0.000 0.451 254 c N -0.067 118.568 118.600 0.059 0.000 2.466 254 c HA -0.068 4.425 4.570 -0.127 0.000 0.283 254 c C 2.239 176.385 174.090 0.093 0.000 1.472 254 c CA 0.243 56.624 56.329 0.087 0.000 1.765 254 c CB -0.818 41.738 42.510 0.077 0.000 1.724 254 c HN 0.535 nan 8.230 nan 0.000 0.560 255 Q N 0.391 120.234 119.800 0.072 0.000 2.319 255 Q HA 0.142 4.406 4.340 -0.127 0.000 0.202 255 Q C 0.382 176.411 176.000 0.049 0.000 0.896 255 Q CA 0.201 56.041 55.803 0.061 0.000 0.942 255 Q CB -0.351 28.421 28.738 0.056 0.000 1.083 255 Q HN 0.700 nan 8.270 nan 0.000 0.510 256 D N 1.501 121.930 120.400 0.049 0.000 2.414 256 D HA -0.007 4.557 4.640 -0.127 0.000 0.242 256 D C -1.635 174.690 176.300 0.041 0.000 1.129 256 D CA -1.674 52.350 54.000 0.040 0.000 0.885 256 D CB 1.868 42.691 40.800 0.037 0.000 1.198 256 D HN -0.119 nan 8.370 nan 0.000 0.437 257 P HA -0.193 nan 4.420 nan 0.000 0.216 257 P C 1.404 178.734 177.300 0.049 0.000 1.154 257 P CA 2.123 65.243 63.100 0.034 0.000 0.865 257 P CB -0.084 31.634 31.700 0.031 0.000 0.789 258 T N -3.590 111.012 114.554 0.079 0.000 2.951 258 T HA -0.074 4.200 4.350 -0.127 0.000 0.268 258 T C 1.773 176.566 174.700 0.155 0.000 1.073 258 T CA 0.786 62.981 62.100 0.159 0.000 1.134 258 T CB -0.940 68.036 68.868 0.179 0.000 0.884 258 T HN -0.105 nan 8.240 nan 0.000 0.479 259 I N 1.441 122.058 120.570 0.078 0.000 2.315 259 I HA -0.038 4.056 4.170 -0.127 0.000 0.248 259 I C 2.504 178.538 176.117 -0.137 0.000 1.117 259 I CA 1.176 62.477 61.300 0.003 0.000 1.404 259 I CB -0.768 37.287 38.000 0.091 0.000 1.071 259 I HN 0.321 nan 8.210 nan 0.000 0.419 260 K N 0.627 120.988 120.400 -0.064 0.000 2.155 260 K HA -0.178 4.066 4.320 -0.127 0.000 0.203 260 K C 1.896 178.407 176.600 -0.149 0.000 1.052 260 K CA 0.849 57.079 56.287 -0.095 0.000 0.948 260 K CB -0.098 32.386 32.500 -0.027 0.000 0.728 260 K HN 0.422 nan 8.250 nan 0.000 0.448 261 E N 1.138 121.283 120.200 -0.092 0.000 2.047 261 E HA -0.176 4.098 4.350 -0.127 0.000 0.191 261 E C 2.046 178.510 176.600 -0.227 0.000 0.987 261 E CA 0.584 56.946 56.400 -0.063 0.000 0.799 261 E CB -0.007 29.747 29.700 0.090 0.000 0.752 261 E HN 0.063 nan 8.360 nan 0.000 0.449 262 L N 1.827 122.783 121.223 -0.445 0.000 2.012 262 L HA -0.212 4.051 4.340 -0.127 0.000 0.210 262 L C 2.237 178.578 176.870 -0.883 0.000 1.073 262 L CA 2.286 56.583 54.840 -0.906 0.000 0.748 262 L CB -0.662 40.673 42.059 -1.206 0.000 0.891 262 L HN 0.256 nan 8.230 nan 0.000 0.431 263 E N -1.231 118.357 120.200 -1.019 0.000 2.085 263 E HA -0.274 4.000 4.350 -0.127 0.000 0.194 263 E C 2.244 178.599 176.600 -0.408 0.000 0.994 263 E CA 1.494 57.325 56.400 -0.949 0.000 0.801 263 E CB -0.225 29.136 29.700 -0.565 0.000 0.743 263 E HN 0.600 nan 8.360 nan 0.000 0.453 264 S N -0.027 115.502 115.700 -0.284 0.000 2.356 264 S HA -0.133 4.261 4.470 -0.127 0.000 0.223 264 S C 2.028 176.547 174.600 -0.135 0.000 1.032 264 S CA 1.227 59.337 58.200 -0.151 0.000 1.005 264 S CB -0.304 62.837 63.200 -0.099 0.000 0.867 264 S HN 0.343 nan 8.310 nan 0.000 0.449 265 I N 1.421 121.892 120.570 -0.165 0.000 2.163 265 I HA -0.178 3.916 4.170 -0.127 0.000 0.243 265 I C 2.175 178.212 176.117 -0.133 0.000 1.085 265 I CA 1.033 62.263 61.300 -0.116 0.000 1.347 265 I CB -0.322 37.600 38.000 -0.130 0.000 1.044 265 I HN 0.352 nan 8.210 nan 0.000 0.408 266 I N 0.229 120.675 120.570 -0.205 0.000 2.286 266 I HA -0.197 3.897 4.170 -0.127 0.000 0.245 266 I C 2.646 178.724 176.117 -0.065 0.000 1.104 266 I CA 1.465 62.682 61.300 -0.137 0.000 1.397 266 I CB -0.974 36.957 38.000 -0.116 0.000 1.072 266 I HN 0.168 nan 8.210 nan 0.000 0.417 267 S N 0.799 116.459 115.700 -0.065 0.000 2.383 267 S HA -0.147 4.247 4.470 -0.127 0.000 0.227 267 S C 1.812 176.398 174.600 -0.024 0.000 1.026 267 S CA 1.091 59.277 58.200 -0.023 0.000 0.981 267 S CB -0.176 63.012 63.200 -0.021 0.000 0.818 267 S HN 0.416 nan 8.310 nan 0.000 0.472 268 K N 0.839 121.218 120.400 -0.035 0.000 2.442 268 K HA 0.086 4.330 4.320 -0.127 0.000 0.198 268 K C 1.673 178.266 176.600 -0.012 0.000 1.042 268 K CA 0.514 56.789 56.287 -0.020 0.000 0.958 268 K CB 0.011 32.501 32.500 -0.017 0.000 0.766 268 K HN 0.200 nan 8.250 nan 0.000 0.474 269 R N 0.497 120.987 120.500 -0.018 0.000 2.317 269 R HA 0.101 4.365 4.340 -0.127 0.000 0.208 269 R C -0.338 175.956 176.300 -0.010 0.000 0.914 269 R CA 0.108 56.201 56.100 -0.011 0.000 1.060 269 R CB -0.216 30.072 30.300 -0.019 0.000 1.015 269 R HN 0.318 nan 8.270 nan 0.000 0.498 270 N N 0.612 119.306 118.700 -0.009 0.000 2.783 270 N HA -0.167 4.497 4.740 -0.127 0.000 0.247 270 N C -1.162 174.345 175.510 -0.005 0.000 1.089 270 N CA 0.212 53.259 53.050 -0.005 0.000 0.690 270 N CB -0.860 37.624 38.487 -0.005 0.000 0.991 270 N HN 0.208 nan 8.380 nan 0.000 0.552 271 I N 0.766 121.334 120.570 -0.004 0.000 2.545 271 I HA 0.188 4.281 4.170 -0.127 0.000 0.292 271 I C 0.372 176.502 176.117 0.023 0.000 1.040 271 I CA -0.683 60.618 61.300 0.000 0.000 1.068 271 I CB 1.798 39.793 38.000 -0.008 0.000 1.251 271 I HN 0.052 nan 8.210 nan 0.000 0.424 272 Q N 3.914 123.727 119.800 0.022 0.000 2.354 272 Q HA 0.356 4.620 4.340 -0.127 0.000 0.244 272 Q C -1.253 174.801 176.000 0.090 0.000 0.969 272 Q CA -0.080 55.749 55.803 0.042 0.000 0.885 272 Q CB 1.653 30.395 28.738 0.007 0.000 1.241 272 Q HN 0.421 nan 8.270 nan 0.000 0.461 273 F N 0.632 120.550 119.950 -0.054 0.000 2.520 273 F HA 0.497 4.944 4.527 -0.133 0.000 0.322 273 F C -0.668 175.104 175.800 -0.046 0.000 1.103 273 F CA -0.422 57.540 58.000 -0.064 0.000 0.926 273 F CB 1.887 40.843 39.000 -0.072 0.000 1.154 273 F HN 0.442 nan 8.300 nan 0.000 0.453 274 S N 4.995 120.133 115.700 -0.937 0.000 2.599 274 S HA 0.818 5.211 4.470 -0.127 0.000 0.287 274 S C -1.661 172.372 174.600 -0.947 0.000 1.105 274 S CA -0.461 57.335 58.200 -0.673 0.000 0.899 274 S CB 1.442 64.444 63.200 -0.329 0.000 1.100 274 S HN 1.014 nan 8.310 nan 0.000 0.482 275 c N 3.511 121.841 118.600 -0.451 0.000 2.880 275 c HA 0.868 5.361 4.570 -0.127 0.000 0.320 275 c C -1.967 172.082 174.090 -0.068 0.000 1.176 275 c CA -0.511 55.668 56.329 -0.250 0.000 1.390 275 c CB 1.273 43.736 42.510 -0.078 0.000 1.846 275 c HN 0.914 nan 8.230 nan 0.000 0.478 276 K N 3.866 124.267 120.400 0.002 0.000 2.464 276 K HA 0.447 4.691 4.320 -0.127 0.000 0.253 276 K C -1.074 175.456 176.600 -0.117 0.000 0.933 276 K CA -0.479 55.779 56.287 -0.049 0.000 0.801 276 K CB 1.833 34.297 32.500 -0.060 0.000 1.271 276 K HN 0.770 nan 8.250 nan 0.000 0.430 277 N N 2.190 120.744 118.700 -0.245 0.000 2.499 277 N HA 0.327 4.990 4.740 -0.127 0.000 0.281 277 N C -0.283 174.906 175.510 -0.535 0.000 1.098 277 N CA -0.155 52.639 53.050 -0.428 0.000 0.979 277 N CB 1.242 39.135 38.487 -0.991 0.000 1.121 277 N HN 0.384 nan 8.380 nan 0.000 0.466 278 I N 3.309 123.626 120.570 -0.421 0.000 2.388 278 I HA 0.109 4.203 4.170 -0.127 0.000 0.281 278 I C 0.329 176.245 176.117 -0.335 0.000 1.046 278 I CA -0.496 60.547 61.300 -0.429 0.000 1.187 278 I CB 0.363 38.025 38.000 -0.563 0.000 1.351 278 I HN 0.494 nan 8.210 nan 0.000 0.472 279 Y N 4.346 124.436 120.300 -0.350 0.000 2.314 279 Y HA -0.033 4.442 4.550 -0.124 0.000 0.293 279 Y C 1.813 177.600 175.900 -0.189 0.000 1.129 279 Y CA 0.624 58.428 58.100 -0.492 0.000 1.201 279 Y CB 0.115 38.320 38.460 -0.425 0.000 0.999 279 Y HN 0.593 nan 8.280 nan 0.000 0.541 280 R N 0.624 121.150 120.500 0.042 0.000 2.680 280 R HA 0.315 4.579 4.340 -0.127 0.000 0.278 280 R C -2.573 173.766 176.300 0.065 0.000 1.582 280 R CA -1.552 54.579 56.100 0.052 0.000 1.177 280 R CB -0.682 nan 30.300 nan 0.000 1.232 280 R HN -0.071 nan 8.270 nan 0.000 0.528 281 P HA -0.225 nan 4.420 nan 0.000 0.218 281 P C 0.535 177.937 177.300 0.169 0.000 1.148 281 P CA 1.612 64.775 63.100 0.104 0.000 0.822 281 P CB 0.357 32.090 31.700 0.055 0.000 0.784 282 D N 0.632 121.091 120.400 0.099 0.000 2.117 282 D HA -0.190 4.374 4.640 -0.127 0.000 0.198 282 D C 1.906 178.241 176.300 0.059 0.000 0.982 282 D CA 1.202 55.245 54.000 0.071 0.000 0.828 282 D CB -0.845 39.982 40.800 0.045 0.000 0.967 282 D HN 0.160 nan 8.370 nan 0.000 0.464 283 K N -0.652 119.784 120.400 0.060 0.000 2.097 283 K HA -0.138 4.106 4.320 -0.127 0.000 0.206 283 K C 2.118 178.755 176.600 0.062 0.000 1.049 283 K CA 0.708 57.021 56.287 0.044 0.000 0.933 283 K CB -0.312 32.212 32.500 0.040 0.000 0.717 283 K HN 0.075 nan 8.250 nan 0.000 0.442 284 F N 1.740 121.658 119.950 -0.052 0.000 2.026 284 F HA -0.224 4.225 4.527 -0.131 0.000 0.296 284 F C 1.715 177.492 175.800 -0.039 0.000 1.133 284 F CA 1.537 59.487 58.000 -0.083 0.000 1.188 284 F CB -0.627 38.291 39.000 -0.136 0.000 0.968 284 F HN -0.066 nan 8.300 nan 0.000 0.476 285 L N 0.091 121.215 121.223 -0.164 0.000 2.137 285 L HA -0.271 3.992 4.340 -0.127 0.000 0.213 285 L C 2.498 179.266 176.870 -0.170 0.000 1.085 285 L CA 1.628 56.337 54.840 -0.217 0.000 0.760 285 L CB -0.718 41.336 42.059 -0.008 0.000 0.893 285 L HN 0.342 nan 8.230 nan 0.000 0.434 286 Q N -0.556 119.183 119.800 -0.102 0.000 2.123 286 Q HA -0.151 4.112 4.340 -0.127 0.000 0.199 286 Q C 2.248 178.187 176.000 -0.102 0.000 0.966 286 Q CA 1.807 57.564 55.803 -0.076 0.000 0.845 286 Q CB -0.454 28.261 28.738 -0.039 0.000 0.907 286 Q HN 0.505 nan 8.270 nan 0.000 0.439 287 c N -1.171 117.348 118.600 -0.136 0.000 2.450 287 c HA 0.048 4.542 4.570 -0.127 0.000 0.279 287 c C 2.549 176.532 174.090 -0.178 0.000 1.335 287 c CA 0.469 56.718 56.329 -0.134 0.000 1.749 287 c CB -0.789 41.655 42.510 -0.111 0.000 1.963 287 c HN 0.330 nan 8.230 nan 0.000 0.501 288 V N 1.309 121.050 119.914 -0.289 0.000 2.307 288 V HA -0.208 3.836 4.120 -0.127 0.000 0.245 288 V C 2.365 178.369 176.094 -0.149 0.000 1.045 288 V CA 1.839 63.993 62.300 -0.242 0.000 1.024 288 V CB -0.540 31.101 31.823 -0.304 0.000 0.651 288 V HN 0.577 nan 8.190 nan 0.000 0.449 289 K N 0.815 121.135 120.400 -0.133 0.000 2.155 289 K HA 0.009 4.253 4.320 -0.127 0.000 0.203 289 K C 1.070 177.626 176.600 -0.073 0.000 1.052 289 K CA 1.317 57.549 56.287 -0.093 0.000 0.948 289 K CB -0.269 32.187 32.500 -0.074 0.000 0.728 289 K HN 0.614 nan 8.250 nan 0.000 0.448 290 N N 0.978 119.635 118.700 -0.072 0.000 2.726 290 N HA 0.263 4.926 4.740 -0.127 0.000 0.253 290 N C -2.308 173.171 175.510 -0.053 0.000 1.530 290 N CA -0.874 52.144 53.050 -0.053 0.000 0.772 290 N CB 0.546 39.007 38.487 -0.044 0.000 1.220 290 N HN -0.000 nan 8.380 nan 0.000 0.508 291 P HA 0.641 nan 4.420 nan 0.000 0.271 291 P C 0.369 177.649 177.300 -0.032 0.000 1.233 291 P CA 1.425 64.498 63.100 -0.045 0.000 0.789 291 P CB -0.054 nan 31.700 nan 0.000 0.951 292 E N -2.295 117.889 120.200 -0.026 0.000 8.353 292 E HA 0.342 4.616 4.350 -0.127 0.000 0.467 292 E C 0.398 176.986 176.600 -0.020 0.000 0.960 292 E CA 1.523 57.911 56.400 -0.019 0.000 1.669 292 E CB -2.343 nan 29.700 nan 0.000 0.996 292 E HN 2.499 nan 8.360 nan 0.000 0.304 293 D N -1.297 119.093 120.400 -0.016 0.000 10.957 293 D HA 0.548 5.112 4.640 -0.127 0.000 0.361 293 D C 1.046 177.336 176.300 -0.017 0.000 3.111 293 D CA 2.885 56.876 54.000 -0.016 0.000 2.605 293 D CB -1.871 nan 40.800 nan 0.000 1.159 293 D HN 3.315 nan 8.370 nan 0.000 0.941 294 S N -2.298 113.392 115.700 -0.016 0.000 3.697 294 S HA 0.438 4.832 4.470 -0.127 0.000 0.638 294 S C 1.727 176.317 174.600 -0.016 0.000 2.176 294 S CA 1.806 59.996 58.200 -0.016 0.000 2.349 294 S CB -1.600 nan 63.200 nan 0.000 0.329 294 S HN 2.712 nan 8.310 nan 0.000 1.794 295 S N -0.252 115.439 115.700 -0.016 0.000 2.871 295 S HA 0.469 4.863 4.470 -0.127 0.000 0.254 295 S C 0.744 175.335 174.600 -0.014 0.000 1.088 295 S CA 0.759 58.950 58.200 -0.015 0.000 1.166 295 S CB -1.116 nan 63.200 nan 0.000 0.826 295 S HN 1.262 nan 8.310 nan 0.000 0.471 296 c N 0.000 118.591 118.600 -0.016 0.000 2.653 296 c HA 0.000 4.494 4.570 -0.127 0.000 0.325 296 c CA 0.000 56.320 56.329 -0.016 0.000 1.963 296 c CB 0.000 42.495 42.510 -0.025 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568