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 3dzk_1_A 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 VEVHNLQPEK 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 0.000 176.311 176.300 0.019 0.000 0.893 45 R CA 0.000 56.062 56.100 -0.064 0.000 0.921 45 R CB 0.000 30.125 30.300 -0.291 0.000 0.687 46 W N 3.517 124.820 121.300 0.004 0.000 3.177 46 W HA 0.320 4.987 4.660 0.012 0.000 0.309 46 W C 0.252 176.773 176.519 0.002 0.000 1.224 46 W CA -0.359 56.989 57.345 0.005 0.000 1.718 46 W CB 0.340 29.802 29.460 0.003 0.000 1.078 46 W HN 0.407 nan 8.180 nan 0.000 0.618 47 R N 1.089 121.329 120.500 -0.434 0.000 2.621 47 R HA 0.379 4.725 4.340 0.011 0.000 0.284 47 R C -0.511 175.638 176.300 -0.252 0.000 0.998 47 R CA -0.619 55.327 56.100 -0.257 0.000 0.895 47 R CB 1.578 31.737 30.300 -0.235 0.000 1.195 47 R HN -0.129 nan 8.270 nan 0.000 0.450 48 Q N 1.488 121.203 119.800 -0.140 0.000 2.204 48 Q HA 0.264 4.611 4.340 0.011 0.000 0.254 48 Q C 0.382 176.270 176.000 -0.187 0.000 0.981 48 Q CA -0.590 55.134 55.803 -0.131 0.000 0.897 48 Q CB 1.969 30.682 28.738 -0.042 0.000 1.273 48 Q HN 0.771 nan 8.270 nan 0.000 0.464 49 T N 0.046 114.434 114.554 -0.277 0.000 2.737 49 T HA -0.077 4.279 4.350 0.011 0.000 0.265 49 T C 0.155 174.480 174.700 -0.624 0.000 1.038 49 T CA 1.324 63.086 62.100 -0.564 0.000 1.144 49 T CB -0.020 68.361 68.868 -0.811 0.000 0.866 49 T HN 0.436 nan 8.240 nan 0.000 0.434 50 W N -0.218 121.063 121.300 -0.031 0.000 2.671 50 W HA 0.484 5.155 4.660 0.018 0.000 0.360 50 W C 1.196 177.706 176.519 -0.015 0.000 1.128 50 W CA -0.979 56.353 57.345 -0.022 0.000 1.184 50 W CB 1.060 30.502 29.460 -0.029 0.000 1.415 50 W HN -0.261 nan 8.180 nan 0.000 0.604 51 S N 0.100 115.972 115.700 0.287 0.000 2.524 51 S HA 0.162 4.639 4.470 0.011 0.000 0.216 51 S C 0.557 175.228 174.600 0.118 0.000 0.987 51 S CA -0.033 58.259 58.200 0.154 0.000 0.909 51 S CB -0.019 63.258 63.200 0.129 0.000 0.781 51 S HN 0.541 nan 8.310 nan 0.000 0.521 52 G N 2.348 111.222 108.800 0.122 0.000 2.437 52 G HA2 0.541 4.507 3.960 0.011 0.000 0.319 52 G HA3 0.541 4.507 3.960 0.011 0.000 0.319 52 G C -3.089 171.845 174.900 0.058 0.000 1.158 52 G CA -1.827 43.311 45.100 0.062 0.000 0.899 52 G HN -0.007 nan 8.290 nan 0.000 0.502 53 P HA 0.116 nan 4.420 nan 0.000 0.264 53 P C 0.756 178.066 177.300 0.017 0.000 1.179 53 P CA 0.211 63.331 63.100 0.033 0.000 0.763 53 P CB 0.652 32.367 31.700 0.025 0.000 0.806 54 G N 1.645 110.470 108.800 0.042 0.000 2.588 54 G HA2 0.269 4.236 3.960 0.011 0.000 0.281 54 G HA3 0.269 4.236 3.960 0.011 0.000 0.281 54 G C -0.452 174.442 174.900 -0.009 0.000 1.236 54 G CA -0.366 44.752 45.100 0.030 0.000 0.969 54 G HN 0.394 nan 8.290 nan 0.000 0.504 55 T N 0.932 115.432 114.554 -0.091 0.000 2.946 55 T HA 0.207 4.563 4.350 0.011 0.000 0.311 55 T C 0.825 175.563 174.700 0.064 0.000 1.063 55 T CA 0.363 62.351 62.100 -0.187 0.000 1.139 55 T CB 0.276 68.846 68.868 -0.497 0.000 0.994 55 T HN 0.474 nan 8.240 nan 0.000 0.547 56 T N 4.216 118.820 114.554 0.082 0.000 2.928 56 T HA 0.138 4.495 4.350 0.011 0.000 0.305 56 T C 0.715 175.634 174.700 0.364 0.000 1.035 56 T CA -0.461 61.773 62.100 0.223 0.000 1.145 56 T CB 0.156 69.179 68.868 0.259 0.000 0.963 56 T HN 0.591 nan 8.240 nan 0.000 0.545 57 K N 2.954 123.515 120.400 0.269 0.000 2.414 57 K HA 0.146 4.472 4.320 0.011 0.000 0.272 57 K C 0.357 177.068 176.600 0.185 0.000 0.993 57 K CA -0.483 55.922 56.287 0.196 0.000 0.964 57 K CB 0.353 32.887 32.500 0.057 0.000 0.925 57 K HN 0.471 nan 8.250 nan 0.000 0.487 58 R N 0.813 121.382 120.500 0.114 0.000 3.502 58 R HA -0.240 4.106 4.340 0.011 0.000 0.266 58 R C 0.438 176.805 176.300 0.112 0.000 1.077 58 R CA 0.783 56.927 56.100 0.073 0.000 0.718 58 R CB -2.121 28.172 30.300 -0.012 0.000 1.120 58 R HN 0.827 nan 8.270 nan 0.000 0.457 59 F N 1.833 121.851 119.950 0.113 0.000 2.063 59 F HA -0.154 4.373 4.527 0.001 0.000 0.298 59 F C -0.604 175.033 175.800 -0.272 0.000 1.109 59 F CA 2.036 60.032 58.000 -0.006 0.000 1.212 59 F CB -0.919 38.142 39.000 0.101 0.000 0.973 59 F HN 0.083 nan 8.300 nan 0.000 0.480 60 P HA -0.173 nan 4.420 nan 0.000 0.215 60 P C 1.333 178.022 177.300 -1.018 0.000 1.157 60 P CA 2.289 64.604 63.100 -1.309 0.000 0.868 60 P CB -0.060 31.210 31.700 -0.716 0.000 0.788 61 E N -1.202 118.682 120.200 -0.527 0.000 2.110 61 E HA -0.118 4.239 4.350 0.011 0.000 0.193 61 E C 1.976 178.383 176.600 -0.322 0.000 0.988 61 E CA 1.577 57.761 56.400 -0.361 0.000 0.804 61 E CB -1.193 28.384 29.700 -0.205 0.000 0.745 61 E HN 0.224 nan 8.360 nan 0.000 0.458 62 T N 0.124 114.490 114.554 -0.313 0.000 2.737 62 T HA -0.110 4.246 4.350 0.011 0.000 0.265 62 T C 2.019 176.535 174.700 -0.307 0.000 1.038 62 T CA 1.139 63.097 62.100 -0.238 0.000 1.144 62 T CB -0.270 68.509 68.868 -0.149 0.000 0.866 62 T HN -0.029 nan 8.240 nan 0.000 0.434 63 V N 1.324 120.915 119.914 -0.538 0.000 2.295 63 V HA -0.098 4.028 4.120 0.011 0.000 0.246 63 V C 2.418 178.346 176.094 -0.276 0.000 1.049 63 V CA 1.244 63.252 62.300 -0.488 0.000 1.024 63 V CB -0.655 30.701 31.823 -0.779 0.000 0.648 63 V HN 0.289 nan 8.190 nan 0.000 0.447 64 L N 0.656 121.658 121.223 -0.368 0.000 2.012 64 L HA -0.165 4.181 4.340 0.011 0.000 0.210 64 L C 2.489 179.296 176.870 -0.104 0.000 1.073 64 L CA 2.455 57.166 54.840 -0.215 0.000 0.748 64 L CB -0.866 41.009 42.059 -0.305 0.000 0.891 64 L HN 0.261 nan 8.230 nan 0.000 0.431 65 A N -0.906 121.845 122.820 -0.115 0.000 1.933 65 A HA -0.213 4.113 4.320 0.011 0.000 0.218 65 A C 2.416 180.026 177.584 0.043 0.000 1.175 65 A CA 1.723 53.737 52.037 -0.038 0.000 0.628 65 A CB -0.521 18.450 19.000 -0.049 0.000 0.814 65 A HN 0.472 nan 8.150 nan 0.000 0.444 66 R N -1.373 119.156 120.500 0.050 0.000 2.075 66 R HA -0.129 4.217 4.340 0.011 0.000 0.232 66 R C 2.370 178.850 176.300 0.301 0.000 1.126 66 R CA 1.363 57.599 56.100 0.227 0.000 0.963 66 R CB -0.799 29.565 30.300 0.107 0.000 0.858 66 R HN 0.661 nan 8.270 nan 0.000 0.435 67 c N 0.385 119.078 118.600 0.155 0.000 2.432 67 c HA -0.070 4.506 4.570 0.011 0.000 0.277 67 c C 2.619 176.789 174.090 0.134 0.000 1.249 67 c CA 0.670 57.083 56.329 0.141 0.000 1.725 67 c CB -0.741 41.820 42.510 0.085 0.000 2.028 67 c HN 0.282 nan 8.230 nan 0.000 0.477 68 V N 1.499 121.466 119.914 0.088 0.000 2.252 68 V HA -0.282 3.844 4.120 0.011 0.000 0.249 68 V C 2.558 178.701 176.094 0.083 0.000 1.056 68 V CA 2.581 64.921 62.300 0.067 0.000 1.022 68 V CB -0.963 30.881 31.823 0.034 0.000 0.641 68 V HN 0.653 nan 8.190 nan 0.000 0.445 69 K N -0.843 119.625 120.400 0.113 0.000 2.032 69 K HA -0.266 4.060 4.320 0.011 0.000 0.209 69 K C 2.255 178.890 176.600 0.057 0.000 1.048 69 K CA 2.171 58.519 56.287 0.102 0.000 0.927 69 K CB -0.471 32.133 32.500 0.174 0.000 0.712 69 K HN 0.507 nan 8.250 nan 0.000 0.441 70 Y N 1.511 121.782 120.300 -0.049 0.000 2.165 70 Y HA -0.258 4.302 4.550 0.017 0.000 0.286 70 Y C 2.401 178.318 175.900 0.027 0.000 1.155 70 Y CA 2.476 60.495 58.100 -0.136 0.000 1.164 70 Y CB -0.374 37.922 38.460 -0.272 0.000 0.978 70 Y HN 0.358 nan 8.280 nan 0.000 0.513 71 T N -2.837 111.828 114.554 0.186 0.000 2.995 71 T HA -0.096 4.260 4.350 0.011 0.000 0.269 71 T C 1.465 176.184 174.700 0.032 0.000 1.091 71 T CA 1.351 63.522 62.100 0.119 0.000 1.128 71 T CB -0.276 68.645 68.868 0.088 0.000 0.891 71 T HN 0.459 nan 8.240 nan 0.000 0.492 72 E N 0.782 120.984 120.200 0.004 0.000 2.107 72 E HA 0.086 4.442 4.350 0.011 0.000 0.191 72 E C 2.007 178.552 176.600 -0.091 0.000 0.982 72 E CA 0.889 57.272 56.400 -0.029 0.000 0.809 72 E CB -0.182 29.506 29.700 -0.020 0.000 0.756 72 E HN 0.546 nan 8.360 nan 0.000 0.459 73 I N -0.043 120.425 120.570 -0.170 0.000 2.333 73 I HA -0.130 4.046 4.170 0.011 0.000 0.246 73 I C 0.432 176.271 176.117 -0.463 0.000 1.106 73 I CA 0.687 61.781 61.300 -0.342 0.000 1.411 73 I CB 0.010 37.716 38.000 -0.489 0.000 1.082 73 I HN 0.008 nan 8.210 nan 0.000 0.420 74 H N 2.177 121.068 119.070 -0.298 0.000 2.741 74 H HA 0.140 4.707 4.556 0.018 0.000 0.282 74 H C -1.588 173.687 175.328 -0.089 0.000 1.122 74 H CA -1.801 54.102 56.048 -0.241 0.000 1.293 74 H CB 0.484 29.988 29.762 -0.431 0.000 1.415 74 H HN 0.015 nan 8.280 nan 0.000 0.472 75 P HA -0.225 nan 4.420 nan 0.000 0.218 75 P C 1.248 178.602 177.300 0.091 0.000 1.148 75 P CA 1.134 64.255 63.100 0.036 0.000 0.822 75 P CB 0.543 32.252 31.700 0.014 0.000 0.784 76 E N -0.471 119.795 120.200 0.110 0.000 2.338 76 E HA -0.111 4.246 4.350 0.011 0.000 0.197 76 E C 1.229 177.950 176.600 0.200 0.000 1.007 76 E CA 0.936 57.419 56.400 0.139 0.000 0.849 76 E CB -0.556 29.210 29.700 0.110 0.000 0.774 76 E HN 0.218 nan 8.360 nan 0.000 0.506 77 M N 0.339 120.036 119.600 0.162 0.000 2.404 77 M HA 0.255 4.742 4.480 0.011 0.000 0.271 77 M C 1.536 177.840 176.300 0.007 0.000 1.128 77 M CA -0.132 55.217 55.300 0.082 0.000 0.982 77 M CB -0.118 32.589 32.600 0.178 0.000 1.445 77 M HN 0.028 nan 8.290 nan 0.000 0.495 78 R N 0.605 121.171 120.500 0.110 0.000 2.185 78 R HA -0.191 4.156 4.340 0.011 0.000 0.247 78 R C 2.029 178.384 176.300 0.092 0.000 1.159 78 R CA 1.743 57.903 56.100 0.099 0.000 0.988 78 R CB -0.221 30.155 30.300 0.127 0.000 0.871 78 R HN 0.588 nan 8.270 nan 0.000 0.458 79 H N -1.514 117.584 119.070 0.046 0.000 2.516 79 H HA 0.136 4.699 4.556 0.012 0.000 0.284 79 H C 0.734 176.088 175.328 0.044 0.000 0.999 79 H CA -0.168 55.903 56.048 0.038 0.000 1.303 79 H CB -0.718 29.063 29.762 0.032 0.000 1.452 79 H HN -0.168 nan 8.280 nan 0.000 0.530 80 V N 3.394 122.989 119.914 -0.531 0.000 2.832 80 V HA -0.171 3.956 4.120 0.011 0.000 0.299 80 V C 0.638 176.687 176.094 -0.075 0.000 1.201 80 V CA 1.017 63.141 62.300 -0.294 0.000 1.325 80 V CB 0.216 31.896 31.823 -0.237 0.000 0.871 80 V HN 0.455 nan 8.190 nan 0.000 0.509 81 D N 4.002 124.389 120.400 -0.021 0.000 2.359 81 D HA 0.178 4.825 4.640 0.011 0.000 0.230 81 D C 0.674 176.994 176.300 0.034 0.000 1.118 81 D CA -0.327 53.685 54.000 0.020 0.000 0.844 81 D CB 1.352 42.173 40.800 0.035 0.000 1.059 81 D HN 0.603 nan 8.370 nan 0.000 0.493 82 c N 2.882 121.508 118.600 0.042 0.000 2.450 82 c HA -0.092 4.484 4.570 0.011 0.000 0.279 82 c C 2.378 176.530 174.090 0.104 0.000 1.335 82 c CA 0.275 56.642 56.329 0.064 0.000 1.749 82 c CB -0.507 42.034 42.510 0.052 0.000 1.963 82 c HN 0.685 nan 8.230 nan 0.000 0.501 83 Q N 1.629 121.484 119.800 0.092 0.000 2.061 83 Q HA -0.153 4.194 4.340 0.011 0.000 0.204 83 Q C 2.256 178.337 176.000 0.136 0.000 0.984 83 Q CA 2.370 58.250 55.803 0.130 0.000 0.846 83 Q CB -0.497 28.295 28.738 0.090 0.000 0.902 83 Q HN 0.602 nan 8.270 nan 0.000 0.421 84 S N -0.898 114.852 115.700 0.084 0.000 2.368 84 S HA -0.128 4.348 4.470 0.011 0.000 0.225 84 S C 1.935 176.572 174.600 0.061 0.000 1.030 84 S CA 1.246 59.480 58.200 0.056 0.000 0.999 84 S CB -0.436 62.788 63.200 0.040 0.000 0.844 84 S HN 0.277 nan 8.310 nan 0.000 0.459 85 V N 1.490 121.457 119.914 0.088 0.000 2.295 85 V HA -0.207 3.919 4.120 0.011 0.000 0.246 85 V C 1.948 178.147 176.094 0.176 0.000 1.049 85 V CA 1.756 64.122 62.300 0.111 0.000 1.024 85 V CB -0.803 31.087 31.823 0.111 0.000 0.648 85 V HN 0.729 nan 8.190 nan 0.000 0.447 86 W N 1.351 122.668 121.300 0.028 0.000 2.318 86 W HA -0.245 4.417 4.660 0.004 0.000 0.313 86 W C 2.157 178.701 176.519 0.041 0.000 1.221 86 W CA 2.076 59.423 57.345 0.002 0.000 1.266 86 W CB -0.280 29.141 29.460 -0.065 0.000 1.150 86 W HN 0.346 nan 8.180 nan 0.000 0.496 87 D N 0.650 120.943 120.400 -0.178 0.000 2.104 87 D HA -0.184 4.463 4.640 0.011 0.000 0.194 87 D C 2.351 178.495 176.300 -0.261 0.000 0.994 87 D CA 2.230 56.059 54.000 -0.285 0.000 0.830 87 D CB -0.882 39.865 40.800 -0.088 0.000 0.959 87 D HN 0.221 nan 8.370 nan 0.000 0.452 88 A N 0.186 122.934 122.820 -0.121 0.000 1.930 88 A HA -0.160 4.166 4.320 0.011 0.000 0.217 88 A C 2.067 179.620 177.584 -0.052 0.000 1.175 88 A CA 0.813 52.804 52.037 -0.076 0.000 0.627 88 A CB -0.784 18.204 19.000 -0.019 0.000 0.815 88 A HN 0.169 nan 8.150 nan 0.000 0.443 89 F N 0.593 120.417 119.950 -0.211 0.000 2.084 89 F HA -0.071 4.460 4.527 0.007 0.000 0.296 89 F C 2.185 177.850 175.800 -0.225 0.000 1.111 89 F CA 1.729 59.651 58.000 -0.130 0.000 1.224 89 F CB -0.416 38.487 39.000 -0.161 0.000 0.991 89 F HN 0.121 nan 8.300 nan 0.000 0.471 90 K N -0.206 119.916 120.400 -0.463 0.000 2.034 90 K HA -0.207 4.119 4.320 0.011 0.000 0.214 90 K C 2.277 178.540 176.600 -0.561 0.000 1.051 90 K CA 1.561 57.377 56.287 -0.785 0.000 0.931 90 K CB -1.084 30.812 32.500 -1.005 0.000 0.715 90 K HN 0.441 nan 8.250 nan 0.000 0.446 91 G N 0.421 109.010 108.800 -0.351 0.000 2.462 91 G HA2 -0.270 3.697 3.960 0.011 0.000 0.220 91 G HA3 -0.270 3.697 3.960 0.011 0.000 0.220 91 G C 1.490 176.267 174.900 -0.205 0.000 1.121 91 G CA 1.061 46.014 45.100 -0.246 0.000 0.758 91 G HN 0.423 nan 8.290 nan 0.000 0.559 92 A N 0.354 123.068 122.820 -0.177 0.000 2.015 92 A HA 0.204 4.530 4.320 0.011 0.000 0.219 92 A C 1.954 179.476 177.584 -0.104 0.000 1.163 92 A CA 1.685 53.565 52.037 -0.262 0.000 0.646 92 A CB -0.323 18.297 19.000 -0.634 0.000 0.806 92 A HN 0.928 nan 8.150 nan 0.000 0.448 93 F N -3.225 116.672 119.950 -0.089 0.000 2.876 93 F HA 0.487 5.025 4.527 0.017 0.000 0.344 93 F C 0.054 175.875 175.800 0.034 0.000 1.029 93 F CA -1.120 56.892 58.000 0.019 0.000 1.154 93 F CB 0.301 39.417 39.000 0.193 0.000 1.040 93 F HN -0.174 nan 8.300 nan 0.000 0.576 94 I N 2.462 122.644 120.570 -0.647 0.000 2.634 94 I HA 0.078 4.254 4.170 0.011 0.000 0.284 94 I C 1.140 177.157 176.117 -0.167 0.000 1.124 94 I CA 0.473 61.516 61.300 -0.428 0.000 1.417 94 I CB 0.558 38.267 38.000 -0.485 0.000 1.396 94 I HN 0.495 nan 8.210 nan 0.000 0.571 95 S N 2.857 118.509 115.700 -0.081 0.000 3.382 95 S HA -0.194 4.282 4.470 0.011 0.000 0.293 95 S C 0.195 174.818 174.600 0.038 0.000 1.262 95 S CA 1.014 59.180 58.200 -0.056 0.000 0.969 95 S CB -1.052 62.090 63.200 -0.098 0.000 1.136 95 S HN 0.686 nan 8.310 nan 0.000 0.635 96 K N 0.792 121.263 120.400 0.117 0.000 2.259 96 K HA 0.405 4.731 4.320 0.011 0.000 0.249 96 K C -0.162 176.622 176.600 0.307 0.000 0.942 96 K CA -0.910 55.520 56.287 0.238 0.000 0.816 96 K CB 0.883 33.472 32.500 0.149 0.000 1.155 96 K HN 0.223 nan 8.250 nan 0.000 0.428 97 H N 4.586 123.829 119.070 0.287 0.000 2.975 97 H HA 0.026 4.588 4.556 0.009 0.000 0.303 97 H C -1.804 173.575 175.328 0.086 0.000 1.023 97 H CA -1.253 54.902 56.048 0.178 0.000 1.473 97 H CB 1.047 30.801 29.762 -0.014 0.000 1.498 97 H HN 0.354 nan 8.280 nan 0.000 0.549 98 P HA 0.010 nan 4.420 nan 0.000 0.245 98 P C 0.506 177.745 177.300 -0.103 0.000 1.212 98 P CA 0.293 63.358 63.100 -0.058 0.000 0.774 98 P CB -0.090 31.469 31.700 -0.235 0.000 0.999 99 c N -0.723 117.990 118.600 0.188 0.000 2.884 99 c HA 0.264 4.841 4.570 0.011 0.000 0.287 99 c C 1.048 175.151 174.090 0.022 0.000 1.310 99 c CA 0.125 56.479 56.329 0.043 0.000 1.725 99 c CB -1.368 41.175 42.510 0.055 0.000 2.060 99 c HN 0.166 nan 8.230 nan 0.000 0.618 100 D N 0.808 121.255 120.400 0.078 0.000 2.895 100 D HA 0.239 4.885 4.640 0.011 0.000 0.350 100 D C -0.115 176.213 176.300 0.045 0.000 1.389 100 D CA 0.032 54.041 54.000 0.016 0.000 0.812 100 D CB -0.087 40.698 40.800 -0.025 0.000 1.164 100 D HN 0.085 nan 8.370 nan 0.000 0.455 101 I N 1.375 121.978 120.570 0.054 0.000 2.440 101 I HA 0.328 4.504 4.170 0.011 0.000 0.294 101 I C 1.116 177.277 176.117 0.074 0.000 0.995 101 I CA -0.337 61.007 61.300 0.073 0.000 1.306 101 I CB 1.151 39.221 38.000 0.117 0.000 1.407 101 I HN 0.108 nan 8.210 nan 0.000 0.501 102 T N 0.942 115.535 114.554 0.066 0.000 2.910 102 T HA 0.413 4.770 4.350 0.011 0.000 0.287 102 T C 0.751 175.525 174.700 0.124 0.000 1.050 102 T CA -0.705 61.441 62.100 0.076 0.000 1.011 102 T CB 2.065 70.957 68.868 0.040 0.000 1.195 102 T HN 0.554 nan 8.240 nan 0.000 0.540 103 E N 0.232 120.502 120.200 0.116 0.000 2.204 103 E HA -0.145 4.212 4.350 0.011 0.000 0.194 103 E C 1.690 178.360 176.600 0.117 0.000 0.989 103 E CA 1.126 57.613 56.400 0.144 0.000 0.824 103 E CB -0.048 29.701 29.700 0.081 0.000 0.756 103 E HN 0.707 nan 8.360 nan 0.000 0.477 104 E N 1.120 121.356 120.200 0.061 0.000 2.118 104 E HA -0.181 4.175 4.350 0.011 0.000 0.195 104 E C 1.663 178.267 176.600 0.007 0.000 0.992 104 E CA 1.088 57.507 56.400 0.031 0.000 0.804 104 E CB -0.036 29.673 29.700 0.015 0.000 0.741 104 E HN 0.196 nan 8.360 nan 0.000 0.458 105 D N -0.438 119.944 120.400 -0.029 0.000 2.182 105 D HA -0.176 4.471 4.640 0.011 0.000 0.201 105 D C 1.143 177.316 176.300 -0.211 0.000 0.986 105 D CA 1.150 55.061 54.000 -0.148 0.000 0.847 105 D CB -0.115 40.543 40.800 -0.237 0.000 0.942 105 D HN 0.378 nan 8.370 nan 0.000 0.467 106 Y N 0.591 120.904 120.300 0.023 0.000 2.466 106 Y HA 0.020 4.594 4.550 0.041 0.000 0.272 106 Y C 2.258 178.132 175.900 -0.044 0.000 1.169 106 Y CA -0.199 57.893 58.100 -0.013 0.000 1.285 106 Y CB 0.389 38.839 38.460 -0.017 0.000 1.078 106 Y HN -0.184 nan 8.280 nan 0.000 0.523 107 Q N 0.330 120.179 119.800 0.080 0.000 2.050 107 Q HA -0.125 4.221 4.340 0.011 0.000 0.202 107 Q C -0.575 175.438 176.000 0.021 0.000 0.980 107 Q CA 1.447 57.273 55.803 0.040 0.000 0.840 107 Q CB -1.742 27.009 28.738 0.022 0.000 0.898 107 Q HN 0.388 nan 8.270 nan 0.000 0.424 108 P HA -0.145 nan 4.420 nan 0.000 0.215 108 P C 1.567 178.869 177.300 0.004 0.000 1.153 108 P CA 0.830 63.929 63.100 -0.001 0.000 0.853 108 P CB -0.106 31.583 31.700 -0.019 0.000 0.788 109 L N -1.813 119.418 121.223 0.014 0.000 2.056 109 L HA -0.101 4.246 4.340 0.011 0.000 0.207 109 L C 2.126 178.989 176.870 -0.011 0.000 1.078 109 L CA 1.976 56.818 54.840 0.003 0.000 0.749 109 L CB -1.120 40.935 42.059 -0.006 0.000 0.901 109 L HN -0.132 nan 8.230 nan 0.000 0.433 110 M N -0.474 119.123 119.600 -0.005 0.000 2.108 110 M HA -0.238 4.248 4.480 0.011 0.000 0.261 110 M C 2.292 178.583 176.300 -0.015 0.000 1.066 110 M CA 1.565 56.846 55.300 -0.031 0.000 1.107 110 M CB -1.157 31.427 32.600 -0.028 0.000 1.356 110 M HN 0.302 nan 8.290 nan 0.000 0.406 111 K N 0.371 120.771 120.400 -0.001 0.000 2.009 111 K HA -0.134 4.192 4.320 0.011 0.000 0.210 111 K C 2.042 178.649 176.600 0.011 0.000 1.049 111 K CA 1.268 57.559 56.287 0.007 0.000 0.929 111 K CB -0.244 32.262 32.500 0.010 0.000 0.714 111 K HN 0.265 nan 8.250 nan 0.000 0.440 112 L N -0.391 120.837 121.223 0.008 0.000 2.127 112 L HA -0.130 4.217 4.340 0.011 0.000 0.211 112 L C 2.042 178.910 176.870 -0.003 0.000 1.089 112 L CA 1.260 56.106 54.840 0.010 0.000 0.757 112 L CB -0.321 41.744 42.059 0.011 0.000 0.899 112 L HN 0.330 nan 8.230 nan 0.000 0.434 113 G N -1.105 107.686 108.800 -0.015 0.000 3.371 113 G HA2 0.043 4.010 3.960 0.011 0.000 0.248 113 G HA3 0.043 4.010 3.960 0.011 0.000 0.248 113 G C 0.387 175.274 174.900 -0.022 0.000 1.161 113 G CA -0.221 44.859 45.100 -0.033 0.000 0.796 113 G HN 0.151 nan 8.290 nan 0.000 0.539 114 T N 0.533 115.088 114.554 0.003 0.000 2.928 114 T HA 0.328 4.685 4.350 0.011 0.000 0.305 114 T C -0.140 174.578 174.700 0.031 0.000 1.035 114 T CA 0.408 62.519 62.100 0.018 0.000 1.145 114 T CB 1.282 70.168 68.868 0.030 0.000 0.963 114 T HN 0.431 nan 8.240 nan 0.000 0.545 115 Q N 1.715 121.534 119.800 0.032 0.000 2.327 115 Q HA 0.277 4.623 4.340 0.011 0.000 0.265 115 Q C -1.363 174.657 176.000 0.034 0.000 0.993 115 Q CA -0.629 55.198 55.803 0.040 0.000 0.885 115 Q CB 1.484 30.239 28.738 0.030 0.000 1.379 115 Q HN 0.638 nan 8.270 nan 0.000 0.408 116 T N 2.667 117.235 114.554 0.023 0.000 2.814 116 T HA 0.397 4.754 4.350 0.011 0.000 0.297 116 T C -0.019 174.657 174.700 -0.040 0.000 0.956 116 T CA -0.359 61.739 62.100 -0.003 0.000 1.123 116 T CB 0.495 69.359 68.868 -0.008 0.000 0.902 116 T HN 0.443 nan 8.240 nan 0.000 0.528 117 V N 1.571 121.452 119.914 -0.054 0.000 2.555 117 V HA 0.596 4.723 4.120 0.011 0.000 0.302 117 V C -2.846 173.155 176.094 -0.155 0.000 1.038 117 V CA -3.151 59.066 62.300 -0.139 0.000 0.887 117 V CB 1.093 32.922 31.823 0.009 0.000 0.991 117 V HN 0.507 nan 8.190 nan 0.000 0.434 118 P HA 0.117 nan 4.420 nan 0.000 0.256 118 P C 1.143 178.431 177.300 -0.020 0.000 1.189 118 P CA 0.117 63.161 63.100 -0.092 0.000 0.808 118 P CB 0.152 31.824 31.700 -0.047 0.000 0.793 119 c N 1.916 120.501 118.600 -0.024 0.000 2.419 119 c HA -0.091 4.486 4.570 0.011 0.000 0.281 119 c C 1.663 175.749 174.090 -0.007 0.000 1.336 119 c CA 0.711 57.016 56.329 -0.039 0.000 1.770 119 c CB -1.425 41.061 42.510 -0.040 0.000 1.929 119 c HN 0.543 nan 8.230 nan 0.000 0.509 120 N N 0.664 119.388 118.700 0.040 0.000 2.322 120 N HA 0.018 4.764 4.740 0.011 0.000 0.194 120 N C 0.601 176.193 175.510 0.137 0.000 1.126 120 N CA 0.255 53.347 53.050 0.070 0.000 0.845 120 N CB -0.520 38.008 38.487 0.069 0.000 0.976 120 N HN 0.666 nan 8.380 nan 0.000 0.475 121 K N 0.578 121.091 120.400 0.188 0.000 2.792 121 K HA 0.354 4.681 4.320 0.011 0.000 0.207 121 K C -0.411 176.391 176.600 0.336 0.000 1.103 121 K CA -0.285 56.179 56.287 0.295 0.000 1.048 121 K CB 0.886 33.650 32.500 0.440 0.000 0.777 121 K HN 0.089 nan 8.250 nan 0.000 0.468 122 I N 2.038 122.731 120.570 0.204 0.000 2.395 122 I HA 0.122 4.298 4.170 0.011 0.000 0.289 122 I C -0.568 175.669 176.117 0.199 0.000 1.023 122 I CA -0.853 60.546 61.300 0.166 0.000 1.350 122 I CB 0.844 38.764 38.000 -0.133 0.000 1.409 122 I HN -0.003 nan 8.210 nan 0.000 0.507 123 L N 8.407 129.813 121.223 0.305 0.000 2.319 123 L HA 0.539 4.885 4.340 0.011 0.000 0.281 123 L C -0.809 176.259 176.870 0.329 0.000 1.005 123 L CA -0.081 54.903 54.840 0.240 0.000 0.828 123 L CB 0.905 43.126 42.059 0.270 0.000 1.227 123 L HN 0.429 nan 8.230 nan 0.000 0.415 124 L N 4.820 126.143 121.223 0.167 0.000 2.431 124 L HA 0.640 4.986 4.340 0.011 0.000 0.260 124 L C -0.606 176.282 176.870 0.031 0.000 1.098 124 L CA -0.637 54.264 54.840 0.101 0.000 0.800 124 L CB 1.250 43.337 42.059 0.046 0.000 1.210 124 L HN 0.709 nan 8.230 nan 0.000 0.465 125 W N -0.374 120.860 121.300 -0.111 0.000 3.074 125 W HA 0.589 5.321 4.660 0.119 0.000 0.332 125 W C -1.671 174.735 176.519 -0.187 0.000 1.253 125 W CA -0.889 56.338 57.345 -0.196 0.000 1.180 125 W CB 1.473 30.859 29.460 -0.123 0.000 1.445 125 W HN 0.380 nan 8.180 nan 0.000 0.573 126 S N 1.225 117.004 115.700 0.132 0.000 2.733 126 S HA 0.467 4.943 4.470 0.011 0.000 0.294 126 S C 0.073 174.831 174.600 0.262 0.000 1.149 126 S CA -0.498 57.759 58.200 0.095 0.000 1.034 126 S CB 0.496 63.709 63.200 0.022 0.000 1.015 126 S HN 0.606 nan 8.310 nan 0.000 0.486 127 R N 1.713 122.434 120.500 0.368 0.000 3.641 127 R HA -0.197 4.150 4.340 0.011 0.000 0.286 127 R C -0.255 176.109 176.300 0.107 0.000 1.153 127 R CA 1.135 57.361 56.100 0.211 0.000 0.775 127 R CB -1.832 28.516 30.300 0.079 0.000 1.215 127 R HN 0.581 nan 8.270 nan 0.000 0.474 128 I N -0.643 119.980 120.570 0.088 0.000 2.772 128 I HA 0.055 4.231 4.170 0.011 0.000 0.326 128 I C 1.204 177.020 176.117 -0.500 0.000 1.461 128 I CA -0.479 60.747 61.300 -0.124 0.000 0.815 128 I CB 0.248 38.231 38.000 -0.028 0.000 1.942 128 I HN 0.159 nan 8.210 nan 0.000 0.579 129 K N -0.871 118.966 120.400 -0.938 0.000 2.155 129 K HA -0.064 4.263 4.320 0.011 0.000 0.203 129 K C 0.736 176.703 176.600 -1.055 0.000 1.052 129 K CA 1.442 56.711 56.287 -1.696 0.000 0.948 129 K CB -0.070 31.204 32.500 -2.043 0.000 0.728 129 K HN 0.237 nan 8.250 nan 0.000 0.448 130 D N 1.835 121.914 120.400 -0.536 0.000 2.092 130 D HA -0.152 4.494 4.640 0.011 0.000 0.193 130 D C 1.981 178.186 176.300 -0.158 0.000 0.994 130 D CA 0.884 54.727 54.000 -0.260 0.000 0.828 130 D CB -0.277 40.441 40.800 -0.137 0.000 0.963 130 D HN 0.119 nan 8.370 nan 0.000 0.450 131 L N 0.479 121.622 121.223 -0.135 0.000 2.017 131 L HA -0.201 4.146 4.340 0.011 0.000 0.208 131 L C 2.232 179.127 176.870 0.042 0.000 1.073 131 L CA 1.490 56.327 54.840 -0.005 0.000 0.745 131 L CB -0.378 41.688 42.059 0.013 0.000 0.894 131 L HN -0.006 nan 8.230 nan 0.000 0.432 132 A N -0.887 121.856 122.820 -0.128 0.000 1.908 132 A HA -0.281 4.046 4.320 0.011 0.000 0.218 132 A C 1.882 179.555 177.584 0.148 0.000 1.181 132 A CA 1.868 53.894 52.037 -0.017 0.000 0.627 132 A CB -1.001 17.839 19.000 -0.266 0.000 0.818 132 A HN 0.648 nan 8.150 nan 0.000 0.445 133 H N -1.293 117.755 119.070 -0.036 0.000 2.363 133 H HA -0.081 4.461 4.556 -0.024 0.000 0.301 133 H C 2.389 177.750 175.328 0.054 0.000 1.074 133 H CA 1.196 57.252 56.048 0.014 0.000 1.354 133 H CB 0.022 29.759 29.762 -0.041 0.000 1.397 133 H HN 0.589 nan 8.280 nan 0.000 0.516 134 Q N 0.146 120.052 119.800 0.176 0.000 2.124 134 Q HA -0.162 4.184 4.340 0.011 0.000 0.202 134 Q C 1.937 178.024 176.000 0.145 0.000 0.977 134 Q CA 1.484 57.363 55.803 0.127 0.000 0.850 134 Q CB -0.080 28.719 28.738 0.101 0.000 0.901 134 Q HN 0.458 nan 8.270 nan 0.000 0.429 135 F N 0.985 120.980 119.950 0.076 0.000 2.084 135 F HA -0.222 4.305 4.527 0.001 0.000 0.296 135 F C 2.458 178.286 175.800 0.045 0.000 1.111 135 F CA 1.715 59.763 58.000 0.079 0.000 1.224 135 F CB -0.334 38.803 39.000 0.229 0.000 0.991 135 F HN 0.074 nan 8.300 nan 0.000 0.471 136 T N -1.938 112.570 114.554 -0.075 0.000 2.995 136 T HA -0.152 4.204 4.350 0.011 0.000 0.269 136 T C 1.657 176.226 174.700 -0.218 0.000 1.091 136 T CA 1.270 63.205 62.100 -0.275 0.000 1.128 136 T CB -0.561 68.277 68.868 -0.049 0.000 0.891 136 T HN 0.478 nan 8.240 nan 0.000 0.492 137 Q N 0.453 120.197 119.800 -0.093 0.000 2.291 137 Q HA -0.006 4.341 4.340 0.011 0.000 0.206 137 Q C 2.386 178.317 176.000 -0.115 0.000 0.976 137 Q CA 0.974 56.735 55.803 -0.070 0.000 0.875 137 Q CB -0.351 28.384 28.738 -0.006 0.000 0.927 137 Q HN 0.468 nan 8.270 nan 0.000 0.450 138 V N 1.150 120.960 119.914 -0.174 0.000 2.237 138 V HA -0.254 3.872 4.120 0.011 0.000 0.245 138 V C 1.700 177.698 176.094 -0.160 0.000 1.046 138 V CA 2.266 64.469 62.300 -0.162 0.000 1.007 138 V CB -0.305 31.399 31.823 -0.198 0.000 0.638 138 V HN 0.580 nan 8.190 nan 0.000 0.445 139 Q N -1.441 118.227 119.800 -0.220 0.000 1.989 139 Q HA 0.268 4.615 4.340 0.011 0.000 0.215 139 Q C -0.000 175.876 176.000 -0.206 0.000 0.809 139 Q CA -0.450 55.248 55.803 -0.175 0.000 1.024 139 Q CB 0.408 29.060 28.738 -0.143 0.000 1.236 139 Q HN 0.500 nan 8.270 nan 0.000 0.429 140 R N 0.744 121.072 120.500 -0.287 0.000 3.416 140 R HA -0.193 4.153 4.340 0.011 0.000 0.263 140 R C -0.053 175.998 176.300 -0.415 0.000 1.053 140 R CA 1.074 56.938 56.100 -0.393 0.000 0.705 140 R CB -2.161 27.987 30.300 -0.254 0.000 1.124 140 R HN 0.384 nan 8.270 nan 0.000 0.444 141 D N -0.065 120.091 120.400 -0.406 0.000 2.144 141 D HA -0.068 4.579 4.640 0.011 0.000 0.199 141 D C 0.885 177.074 176.300 -0.185 0.000 0.984 141 D CA 1.586 55.434 54.000 -0.253 0.000 0.834 141 D CB 0.169 40.800 40.800 -0.282 0.000 0.955 141 D HN 0.428 nan 8.370 nan 0.000 0.465 142 M N -1.515 117.894 119.600 -0.318 0.000 2.744 142 M HA 0.401 4.888 4.480 0.011 0.000 0.283 142 M C -1.376 174.605 176.300 -0.530 0.000 1.275 142 M CA -0.750 54.442 55.300 -0.180 0.000 0.796 142 M CB 2.502 35.220 32.600 0.196 0.000 1.739 142 M HN -0.352 nan 8.290 nan 0.000 0.454 143 F N 0.177 120.279 119.950 0.254 0.000 2.507 143 F HA 0.494 5.018 4.527 -0.004 0.000 0.328 143 F C 0.502 176.572 175.800 0.450 0.000 1.136 143 F CA -0.752 57.434 58.000 0.310 0.000 0.930 143 F CB 1.893 41.077 39.000 0.307 0.000 1.166 143 F HN 0.509 nan 8.300 nan 0.000 0.436 144 T N -0.284 114.586 114.554 0.527 0.000 2.862 144 T HA 0.286 4.642 4.350 0.011 0.000 0.276 144 T C 0.952 175.768 174.700 0.195 0.000 0.974 144 T CA -0.686 61.731 62.100 0.528 0.000 0.966 144 T CB 1.034 70.260 68.868 0.596 0.000 1.072 144 T HN 0.544 nan 8.240 nan 0.000 0.538 145 L N 0.474 121.573 121.223 -0.207 0.000 2.127 145 L HA 0.048 4.394 4.340 0.011 0.000 0.211 145 L C 2.124 178.942 176.870 -0.087 0.000 1.089 145 L CA 1.865 56.271 54.840 -0.724 0.000 0.757 145 L CB -1.201 40.575 42.059 -0.471 0.000 0.899 145 L HN 0.773 nan 8.230 nan 0.000 0.434 146 E N -0.548 119.769 120.200 0.196 0.000 2.511 146 E HA -0.074 4.283 4.350 0.011 0.000 0.196 146 E C 1.306 178.046 176.600 0.233 0.000 1.066 146 E CA 0.557 57.103 56.400 0.244 0.000 0.871 146 E CB -0.156 29.669 29.700 0.208 0.000 0.863 146 E HN 0.516 nan 8.360 nan 0.000 0.520 147 D N 0.069 120.606 120.400 0.228 0.000 2.349 147 D HA -0.032 4.615 4.640 0.011 0.000 0.215 147 D C 0.616 177.083 176.300 0.278 0.000 1.016 147 D CA 0.506 54.691 54.000 0.308 0.000 0.870 147 D CB 0.077 41.114 40.800 0.395 0.000 0.917 147 D HN 0.217 nan 8.370 nan 0.000 0.524 148 T N -1.183 113.444 114.554 0.121 0.000 2.899 148 T HA 0.157 4.514 4.350 0.011 0.000 0.284 148 T C 1.358 175.835 174.700 -0.372 0.000 1.004 148 T CA -0.792 61.287 62.100 -0.036 0.000 1.043 148 T CB 1.859 70.699 68.868 -0.048 0.000 1.013 148 T HN -0.181 nan 8.240 nan 0.000 0.518 149 L N 1.965 122.745 121.223 -0.739 0.000 2.013 149 L HA -0.009 4.338 4.340 0.011 0.000 0.212 149 L C 2.248 178.896 176.870 -0.371 0.000 1.073 149 L CA 1.704 55.897 54.840 -1.079 0.000 0.753 149 L CB -1.145 40.518 42.059 -0.659 0.000 0.890 149 L HN 0.843 nan 8.230 nan 0.000 0.432 150 L N -0.985 120.133 121.223 -0.176 0.000 2.109 150 L HA -0.044 4.303 4.340 0.011 0.000 0.207 150 L C 2.534 179.478 176.870 0.123 0.000 1.086 150 L CA 1.043 55.880 54.840 -0.006 0.000 0.760 150 L CB -1.336 40.700 42.059 -0.040 0.000 0.910 150 L HN 0.459 nan 8.230 nan 0.000 0.437 151 G N -0.967 107.898 108.800 0.108 0.000 2.418 151 G HA2 -0.339 3.628 3.960 0.011 0.000 0.217 151 G HA3 -0.339 3.628 3.960 0.011 0.000 0.217 151 G C 1.518 176.632 174.900 0.357 0.000 1.158 151 G CA 0.614 45.913 45.100 0.331 0.000 0.771 151 G HN 0.333 nan 8.290 nan 0.000 0.545 152 Y N 1.047 121.390 120.300 0.071 0.000 2.181 152 Y HA -0.063 4.487 4.550 0.000 0.000 0.288 152 Y C 2.615 178.568 175.900 0.087 0.000 1.146 152 Y CA 1.335 59.483 58.100 0.080 0.000 1.164 152 Y CB -0.117 38.355 38.460 0.019 0.000 0.982 152 Y HN 0.099 nan 8.280 nan 0.000 0.515 153 L N -0.664 120.656 121.223 0.162 0.000 2.046 153 L HA -0.226 4.121 4.340 0.011 0.000 0.208 153 L C 2.492 179.366 176.870 0.005 0.000 1.077 153 L CA 1.410 56.290 54.840 0.067 0.000 0.747 153 L CB -0.711 41.413 42.059 0.109 0.000 0.896 153 L HN 0.352 nan 8.230 nan 0.000 0.432 154 A N -1.899 120.966 122.820 0.075 0.000 2.220 154 A HA -0.016 4.311 4.320 0.011 0.000 0.211 154 A C 0.563 178.441 177.584 0.490 0.000 1.176 154 A CA -0.245 51.853 52.037 0.102 0.000 0.834 154 A CB -0.166 18.580 19.000 -0.423 0.000 0.868 154 A HN 0.233 nan 8.150 nan 0.000 0.488 155 D N 1.530 122.216 120.400 0.477 0.000 2.586 155 D HA 0.066 4.712 4.640 0.011 0.000 0.234 155 D C -0.059 176.423 176.300 0.303 0.000 1.132 155 D CA 1.167 55.439 54.000 0.453 0.000 0.860 155 D CB 0.080 41.030 40.800 0.249 0.000 1.159 155 D HN 0.280 nan 8.370 nan 0.000 0.490 156 D N 1.194 121.775 120.400 0.302 0.000 3.046 156 D HA -0.208 4.438 4.640 0.011 0.000 0.210 156 D C -0.080 176.365 176.300 0.241 0.000 1.124 156 D CA 0.641 54.765 54.000 0.206 0.000 0.986 156 D CB -1.185 39.690 40.800 0.125 0.000 1.118 156 D HN 0.403 nan 8.370 nan 0.000 0.416 157 L N 0.203 121.650 121.223 0.373 0.000 2.344 157 L HA 0.494 4.840 4.340 0.011 0.000 0.272 157 L C 0.777 177.887 176.870 0.399 0.000 1.035 157 L CA -0.226 54.864 54.840 0.416 0.000 0.807 157 L CB 1.804 44.188 42.059 0.543 0.000 1.237 157 L HN -0.220 nan 8.230 nan 0.000 0.442 158 T N 0.578 115.259 114.554 0.212 0.000 2.863 158 T HA 0.637 4.993 4.350 0.011 0.000 0.285 158 T C -1.241 173.337 174.700 -0.204 0.000 1.009 158 T CA -0.427 61.623 62.100 -0.083 0.000 0.989 158 T CB 1.287 70.098 68.868 -0.095 0.000 1.004 158 T HN 0.631 nan 8.240 nan 0.000 0.455 159 W N 1.052 121.994 121.300 -0.597 0.000 3.363 159 W HA 0.664 5.312 4.660 -0.020 0.000 0.306 159 W C -1.317 174.785 176.519 -0.695 0.000 1.253 159 W CA -1.273 55.503 57.345 -0.948 0.000 1.195 159 W CB 0.187 28.572 29.460 -1.793 0.000 1.366 159 W HN 0.995 nan 8.180 nan 0.000 0.551 160 c N 1.102 119.471 118.600 -0.385 0.000 3.292 160 c HA 1.002 5.578 4.570 0.011 0.000 0.338 160 c C 0.299 174.525 174.090 0.226 0.000 1.323 160 c CA 0.037 56.279 56.329 -0.146 0.000 1.232 160 c CB 1.391 43.774 42.510 -0.212 0.000 1.517 160 c HN 1.559 nan 8.230 nan 0.000 0.470 161 G N 0.003 109.038 108.800 0.392 0.000 3.119 161 G HA2 0.803 4.769 3.960 0.011 0.000 0.206 161 G HA3 0.803 4.769 3.960 0.011 0.000 0.206 161 G C -1.424 173.576 174.900 0.168 0.000 1.313 161 G CA -0.513 44.759 45.100 0.287 0.000 1.010 161 G HN 0.957 nan 8.290 nan 0.000 0.578 162 E N -1.234 119.042 120.200 0.126 0.000 2.314 162 E HA 0.358 4.715 4.350 0.011 0.000 0.272 162 E C -1.617 175.064 176.600 0.135 0.000 0.884 162 E CA -0.715 55.755 56.400 0.115 0.000 0.753 162 E CB 2.832 32.584 29.700 0.086 0.000 1.213 162 E HN 0.278 nan 8.360 nan 0.000 0.432 163 F N 2.758 122.711 119.950 0.005 0.000 2.538 163 F HA 0.064 4.597 4.527 0.009 0.000 0.371 163 F C 0.549 176.372 175.800 0.038 0.000 1.087 163 F CA 0.328 58.358 58.000 0.050 0.000 1.250 163 F CB 0.263 39.335 39.000 0.121 0.000 1.110 163 F HN 0.559 nan 8.300 nan 0.000 0.570 164 D N 2.456 122.478 120.400 -0.631 0.000 3.076 164 D HA -0.226 4.420 4.640 0.011 0.000 0.218 164 D C -0.192 175.970 176.300 -0.229 0.000 1.156 164 D CA 1.503 55.164 54.000 -0.565 0.000 0.921 164 D CB -1.306 39.065 40.800 -0.716 0.000 1.113 164 D HN 0.629 nan 8.370 nan 0.000 0.418 165 T N -1.804 112.670 114.554 -0.133 0.000 2.883 165 T HA 0.494 4.851 4.350 0.011 0.000 0.301 165 T C 0.617 175.285 174.700 -0.053 0.000 1.158 165 T CA 0.100 62.158 62.100 -0.070 0.000 1.007 165 T CB 1.431 70.284 68.868 -0.025 0.000 1.186 165 T HN -0.123 nan 8.240 nan 0.000 0.499 166 S N 1.569 117.245 115.700 -0.039 0.000 2.660 166 S HA 0.320 4.796 4.470 0.011 0.000 0.227 166 S C 0.330 174.929 174.600 -0.002 0.000 0.948 166 S CA -0.406 57.770 58.200 -0.040 0.000 0.948 166 S CB -0.412 62.762 63.200 -0.043 0.000 0.779 166 S HN 0.515 nan 8.310 nan 0.000 0.487 167 K N 1.325 121.742 120.400 0.027 0.000 2.218 167 K HA 0.409 4.736 4.320 0.011 0.000 0.276 167 K C -0.180 176.472 176.600 0.086 0.000 1.022 167 K CA -0.402 55.929 56.287 0.074 0.000 0.946 167 K CB 0.843 33.394 32.500 0.085 0.000 1.000 167 K HN 0.287 nan 8.250 nan 0.000 0.468 168 I N 2.321 122.960 120.570 0.116 0.000 2.575 168 I HA -0.041 4.136 4.170 0.011 0.000 0.285 168 I C 0.490 176.571 176.117 -0.059 0.000 1.085 168 I CA -0.273 61.059 61.300 0.052 0.000 1.403 168 I CB 0.576 38.553 38.000 -0.038 0.000 1.409 168 I HN 0.535 nan 8.210 nan 0.000 0.557 169 N N 5.532 124.180 118.700 -0.086 0.000 2.462 169 N HA 0.123 4.870 4.740 0.011 0.000 0.242 169 N C -0.158 175.265 175.510 -0.146 0.000 1.010 169 N CA 0.007 53.038 53.050 -0.031 0.000 0.939 169 N CB 0.449 38.981 38.487 0.075 0.000 1.127 169 N HN 0.368 nan 8.380 nan 0.000 0.509 170 Y N 1.063 121.416 120.300 0.087 0.000 2.466 170 Y HA 0.150 4.706 4.550 0.011 0.000 0.272 170 Y C 1.757 177.690 175.900 0.055 0.000 1.169 170 Y CA 0.073 58.214 58.100 0.068 0.000 1.285 170 Y CB 0.648 39.150 38.460 0.069 0.000 1.078 170 Y HN 0.472 nan 8.280 nan 0.000 0.523 171 Q N -0.206 119.691 119.800 0.163 0.000 2.304 171 Q HA 0.157 4.504 4.340 0.011 0.000 0.204 171 Q C 0.583 176.641 176.000 0.097 0.000 0.936 171 Q CA 0.851 56.721 55.803 0.112 0.000 0.878 171 Q CB 0.601 29.382 28.738 0.072 0.000 0.983 171 Q HN 0.374 nan 8.270 nan 0.000 0.516 172 S N -1.425 114.349 115.700 0.123 0.000 2.567 172 S HA 0.605 5.081 4.470 0.011 0.000 0.270 172 S C -0.947 173.782 174.600 0.215 0.000 1.152 172 S CA -0.950 57.349 58.200 0.165 0.000 0.835 172 S CB 1.567 64.883 63.200 0.194 0.000 1.115 172 S HN 0.157 nan 8.310 nan 0.000 0.459 173 c N 1.422 120.087 118.600 0.108 0.000 2.994 173 c HA 0.755 5.332 4.570 0.011 0.000 0.304 173 c C -2.755 171.197 174.090 -0.230 0.000 1.273 173 c CA -1.370 54.883 56.329 -0.128 0.000 1.537 173 c CB 1.652 44.026 42.510 -0.225 0.000 2.001 173 c HN 0.775 nan 8.230 nan 0.000 0.471 174 P HA 0.071 nan 4.420 nan 0.000 0.262 174 P C -0.868 176.328 177.300 -0.173 0.000 1.182 174 P CA 0.546 63.339 63.100 -0.512 0.000 0.761 174 P CB 0.278 31.511 31.700 -0.779 0.000 0.795 175 D N 2.238 122.622 120.400 -0.027 0.000 2.351 175 D HA 0.008 4.655 4.640 0.011 0.000 0.251 175 D C 0.802 177.144 176.300 0.070 0.000 1.137 175 D CA -0.213 53.813 54.000 0.044 0.000 0.879 175 D CB 0.374 41.222 40.800 0.080 0.000 1.181 175 D HN 0.357 nan 8.370 nan 0.000 0.448 176 W N 4.787 126.044 121.300 -0.072 0.000 2.321 176 W HA -0.198 4.482 4.660 0.032 0.000 0.306 176 W C 2.089 178.585 176.519 -0.038 0.000 1.217 176 W CA 1.339 58.647 57.345 -0.061 0.000 1.257 176 W CB 0.062 29.492 29.460 -0.050 0.000 1.145 176 W HN 0.473 nan 8.180 nan 0.000 0.509 177 R N 0.240 120.879 120.500 0.233 0.000 2.057 177 R HA -0.080 4.267 4.340 0.011 0.000 0.224 177 R C 2.252 178.533 176.300 -0.032 0.000 1.136 177 R CA 1.618 57.760 56.100 0.069 0.000 0.968 177 R CB -0.334 30.104 30.300 0.229 0.000 0.863 177 R HN 0.131 nan 8.270 nan 0.000 0.433 178 K N -0.275 120.143 120.400 0.029 0.000 2.155 178 K HA -0.042 4.284 4.320 0.011 0.000 0.203 178 K C 1.006 177.621 176.600 0.025 0.000 1.052 178 K CA 1.119 57.424 56.287 0.029 0.000 0.948 178 K CB 0.164 32.701 32.500 0.062 0.000 0.728 178 K HN 0.242 nan 8.250 nan 0.000 0.448 179 D N -0.198 120.209 120.400 0.012 0.000 3.012 179 D HA 0.067 4.713 4.640 0.011 0.000 0.284 179 D C 0.749 177.013 176.300 -0.061 0.000 1.259 179 D CA 0.695 54.721 54.000 0.045 0.000 1.036 179 D CB 0.379 41.236 40.800 0.095 0.000 1.167 179 D HN 0.281 nan 8.370 nan 0.000 0.429 180 c N -0.316 118.185 118.600 -0.165 0.000 3.241 180 c HA 0.534 5.111 4.570 0.011 0.000 0.348 180 c C 1.314 175.218 174.090 -0.309 0.000 1.180 180 c CA -0.533 55.660 56.329 -0.227 0.000 1.273 180 c CB 1.121 43.526 42.510 -0.176 0.000 1.620 180 c HN 0.258 nan 8.230 nan 0.000 0.510 181 S N 0.498 115.943 115.700 -0.424 0.000 2.470 181 S HA -0.027 4.450 4.470 0.011 0.000 0.225 181 S C 0.503 175.059 174.600 -0.074 0.000 1.006 181 S CA 0.684 58.603 58.200 -0.467 0.000 0.934 181 S CB -0.514 62.271 63.200 -0.691 0.000 0.778 181 S HN 0.816 nan 8.310 nan 0.000 0.517 182 N N 4.060 122.710 118.700 -0.084 0.000 3.091 182 N HA 0.165 4.911 4.740 0.011 0.000 0.301 182 N C -0.452 175.050 175.510 -0.014 0.000 1.325 182 N CA -0.097 52.948 53.050 -0.008 0.000 1.143 182 N CB -0.370 38.106 38.487 -0.018 0.000 1.450 182 N HN 0.723 nan 8.380 nan 0.000 0.542 183 N N -1.032 117.653 118.700 -0.025 0.000 2.482 183 N HA 0.332 5.079 4.740 0.011 0.000 0.279 183 N C -2.247 173.241 175.510 -0.037 0.000 1.182 183 N CA -1.431 51.562 53.050 -0.095 0.000 0.969 183 N CB 1.932 40.302 38.487 -0.195 0.000 1.201 183 N HN -0.231 nan 8.380 nan 0.000 0.523 184 P HA -0.117 nan 4.420 nan 0.000 0.216 184 P C 1.556 178.791 177.300 -0.109 0.000 1.150 184 P CA 0.808 63.931 63.100 0.038 0.000 0.837 184 P CB 0.282 31.890 31.700 -0.153 0.000 0.786 185 V N -0.720 118.857 119.914 -0.562 0.000 2.346 185 V HA -0.164 3.962 4.120 0.011 0.000 0.244 185 V C 2.353 178.443 176.094 -0.007 0.000 1.037 185 V CA 2.175 64.074 62.300 -0.669 0.000 1.029 185 V CB -1.346 30.007 31.823 -0.783 0.000 0.663 185 V HN 0.124 nan 8.190 nan 0.000 0.454 186 S N 0.029 115.767 115.700 0.062 0.000 2.382 186 S HA -0.161 4.315 4.470 0.011 0.000 0.228 186 S C 1.989 176.713 174.600 0.206 0.000 1.027 186 S CA 1.485 59.807 58.200 0.203 0.000 0.991 186 S CB -0.184 63.209 63.200 0.322 0.000 0.823 186 S HN 0.369 nan 8.310 nan 0.000 0.469 187 V N 1.227 121.253 119.914 0.186 0.000 2.453 187 V HA -0.117 4.009 4.120 0.011 0.000 0.247 187 V C 1.817 177.955 176.094 0.073 0.000 1.048 187 V CA 1.587 64.002 62.300 0.192 0.000 1.049 187 V CB -0.728 31.265 31.823 0.283 0.000 0.672 187 V HN 0.517 nan 8.190 nan 0.000 0.457 188 F N 0.041 119.865 119.950 -0.209 0.000 2.069 188 F HA -0.230 4.294 4.527 -0.005 0.000 0.298 188 F C 2.022 177.565 175.800 -0.428 0.000 1.113 188 F CA 1.920 59.495 58.000 -0.708 0.000 1.214 188 F CB -0.380 38.208 39.000 -0.685 0.000 0.978 188 F HN 0.159 nan 8.300 nan 0.000 0.474 189 W N 0.844 122.144 121.300 0.000 0.000 2.418 189 W HA -0.065 4.516 4.660 -0.132 0.000 0.292 189 W C 2.632 179.047 176.519 -0.174 0.000 1.213 189 W CA 1.204 58.489 57.345 -0.099 0.000 1.283 189 W CB -0.409 29.079 29.460 0.047 0.000 1.119 189 W HN -0.063 nan 8.180 nan 0.000 0.542 190 K N -0.090 120.368 120.400 0.096 0.000 2.057 190 K HA -0.165 4.162 4.320 0.011 0.000 0.207 190 K C 1.823 178.401 176.600 -0.036 0.000 1.049 190 K CA 1.999 58.313 56.287 0.045 0.000 0.931 190 K CB -0.329 32.215 32.500 0.073 0.000 0.714 190 K HN -0.023 nan 8.250 nan 0.000 0.440 191 T N 0.805 115.280 114.554 -0.133 0.000 2.701 191 T HA -0.121 4.235 4.350 0.011 0.000 0.263 191 T C 1.856 176.423 174.700 -0.222 0.000 1.040 191 T CA 1.646 63.646 62.100 -0.166 0.000 1.147 191 T CB -0.255 68.488 68.868 -0.207 0.000 0.865 191 T HN 0.286 nan 8.240 nan 0.000 0.426 192 V N 0.278 119.936 119.914 -0.426 0.000 2.515 192 V HA -0.070 4.056 4.120 0.011 0.000 0.250 192 V C 2.338 178.376 176.094 -0.093 0.000 1.058 192 V CA 1.750 63.828 62.300 -0.370 0.000 1.064 192 V CB -1.095 30.296 31.823 -0.720 0.000 0.675 192 V HN 0.314 nan 8.190 nan 0.000 0.461 193 S N 0.205 115.896 115.700 -0.016 0.000 2.383 193 S HA -0.100 4.377 4.470 0.011 0.000 0.227 193 S C 2.039 176.707 174.600 0.113 0.000 1.026 193 S CA 1.695 59.955 58.200 0.100 0.000 0.981 193 S CB -0.473 62.777 63.200 0.083 0.000 0.818 193 S HN 0.699 nan 8.310 nan 0.000 0.472 194 R N 1.415 121.943 120.500 0.047 0.000 2.080 194 R HA -0.078 4.268 4.340 0.011 0.000 0.236 194 R C 2.425 178.756 176.300 0.052 0.000 1.137 194 R CA 1.469 57.593 56.100 0.040 0.000 0.943 194 R CB -0.150 30.159 30.300 0.016 0.000 0.846 194 R HN 0.292 nan 8.270 nan 0.000 0.431 195 R N -0.764 119.762 120.500 0.043 0.000 2.096 195 R HA -0.166 4.180 4.340 0.011 0.000 0.235 195 R C 2.254 178.627 176.300 0.122 0.000 1.127 195 R CA 1.580 57.712 56.100 0.053 0.000 0.968 195 R CB -0.500 29.812 30.300 0.020 0.000 0.861 195 R HN 0.241 nan 8.270 nan 0.000 0.440 196 F N 1.504 121.447 119.950 -0.012 0.000 2.102 196 F HA -0.129 4.476 4.527 0.131 0.000 0.298 196 F C 2.355 178.171 175.800 0.026 0.000 1.105 196 F CA 1.273 59.284 58.000 0.018 0.000 1.239 196 F CB -0.530 38.496 39.000 0.044 0.000 0.991 196 F HN -0.017 nan 8.300 nan 0.000 0.474 197 A N -0.122 122.746 122.820 0.081 0.000 1.933 197 A HA -0.209 4.117 4.320 0.011 0.000 0.218 197 A C 2.086 179.633 177.584 -0.062 0.000 1.175 197 A CA 1.837 53.856 52.037 -0.029 0.000 0.628 197 A CB -0.873 18.145 19.000 0.030 0.000 0.814 197 A HN 0.556 nan 8.150 nan 0.000 0.444 198 E N -0.425 119.759 120.200 -0.027 0.000 2.268 198 E HA -0.039 4.317 4.350 0.011 0.000 0.195 198 E C 1.949 178.518 176.600 -0.052 0.000 0.995 198 E CA 0.710 57.093 56.400 -0.028 0.000 0.836 198 E CB -0.188 29.507 29.700 -0.007 0.000 0.763 198 E HN 0.640 nan 8.360 nan 0.000 0.491 199 A N 1.137 123.906 122.820 -0.085 0.000 2.169 199 A HA 0.298 4.624 4.320 0.011 0.000 0.212 199 A C 1.215 178.720 177.584 -0.132 0.000 1.153 199 A CA 0.318 52.296 52.037 -0.097 0.000 0.756 199 A CB 0.057 18.998 19.000 -0.097 0.000 0.813 199 A HN 0.202 nan 8.150 nan 0.000 0.471 200 A N -0.481 122.240 122.820 -0.165 0.000 2.386 200 A HA 0.497 4.824 4.320 0.011 0.000 0.248 200 A C 0.419 177.953 177.584 -0.083 0.000 1.082 200 A CA 0.303 52.249 52.037 -0.151 0.000 0.789 200 A CB -0.386 18.517 19.000 -0.163 0.000 1.025 200 A HN 1.429 nan 8.150 nan 0.000 0.490 201 c N 0.171 118.735 118.600 -0.060 0.000 3.291 201 c HA 0.852 5.428 4.570 0.011 0.000 0.316 201 c C -0.078 173.997 174.090 -0.025 0.000 1.391 201 c CA -0.097 56.211 56.329 -0.036 0.000 1.394 201 c CB 0.787 43.283 42.510 -0.025 0.000 1.744 201 c HN 1.086 nan 8.230 nan 0.000 0.461 202 D N 0.196 120.584 120.400 -0.020 0.000 3.955 202 D HA -0.200 4.446 4.640 0.011 0.000 0.142 202 D C -0.279 175.999 176.300 -0.036 0.000 0.877 202 D CA 1.622 55.614 54.000 -0.013 0.000 1.100 202 D CB -1.391 39.415 40.800 0.010 0.000 0.533 202 D HN 0.994 nan 8.370 nan 0.000 0.546 203 V N 1.300 121.191 119.914 -0.038 0.000 2.370 203 V HA 0.497 4.624 4.120 0.011 0.000 0.279 203 V C 0.338 176.342 176.094 -0.149 0.000 1.029 203 V CA -0.602 61.624 62.300 -0.124 0.000 0.870 203 V CB 1.531 33.274 31.823 -0.133 0.000 0.984 203 V HN 0.319 nan 8.190 nan 0.000 0.451 204 V N 4.849 124.635 119.914 -0.214 0.000 2.483 204 V HA 0.481 4.607 4.120 0.011 0.000 0.295 204 V C -0.487 175.406 176.094 -0.335 0.000 1.035 204 V CA -0.704 61.501 62.300 -0.159 0.000 0.896 204 V CB 1.649 33.417 31.823 -0.092 0.000 0.986 204 V HN 0.909 nan 8.190 nan 0.000 0.447 205 H N 1.687 120.628 119.070 -0.215 0.000 2.533 205 H HA 0.778 5.338 4.556 0.006 0.000 0.343 205 H C -0.634 174.458 175.328 -0.393 0.000 1.160 205 H CA -0.478 55.298 56.048 -0.453 0.000 1.218 205 H CB 2.055 31.358 29.762 -0.765 0.000 1.566 205 H HN 0.474 nan 8.280 nan 0.000 0.522 206 V N 3.882 123.567 119.914 -0.381 0.000 2.686 206 V HA 0.342 4.468 4.120 0.011 0.000 0.306 206 V C -1.039 174.858 176.094 -0.328 0.000 1.065 206 V CA -0.668 61.413 62.300 -0.365 0.000 0.894 206 V CB 1.465 32.953 31.823 -0.558 0.000 1.004 206 V HN 0.729 nan 8.190 nan 0.000 0.424 207 M N 7.166 126.657 119.600 -0.182 0.000 2.144 207 M HA 0.542 5.029 4.480 0.011 0.000 0.356 207 M C -1.056 175.217 176.300 -0.045 0.000 1.217 207 M CA -0.178 55.094 55.300 -0.045 0.000 1.087 207 M CB 1.288 33.913 32.600 0.041 0.000 1.609 207 M HN 0.457 nan 8.290 nan 0.000 0.467 208 L N 1.582 122.791 121.223 -0.023 0.000 2.354 208 L HA 0.450 4.796 4.340 0.011 0.000 0.269 208 L C -0.298 176.580 176.870 0.013 0.000 1.005 208 L CA -0.975 53.863 54.840 -0.003 0.000 0.819 208 L CB 1.884 43.956 42.059 0.022 0.000 1.311 208 L HN 0.507 nan 8.230 nan 0.000 0.423 209 D N 1.239 121.651 120.400 0.020 0.000 2.393 209 D HA 0.151 4.798 4.640 0.011 0.000 0.232 209 D C 1.033 177.323 176.300 -0.016 0.000 1.192 209 D CA -0.095 53.906 54.000 0.002 0.000 0.882 209 D CB 1.668 42.473 40.800 0.009 0.000 1.038 209 D HN 0.667 nan 8.370 nan 0.000 0.499 210 G N 2.107 110.878 108.800 -0.048 0.000 2.776 210 G HA2 -0.157 3.810 3.960 0.011 0.000 0.209 210 G HA3 -0.157 3.810 3.960 0.011 0.000 0.209 210 G C 1.200 176.033 174.900 -0.112 0.000 1.145 210 G CA 0.692 45.726 45.100 -0.110 0.000 0.791 210 G HN 0.489 nan 8.290 nan 0.000 0.530 211 S N -0.767 114.895 115.700 -0.062 0.000 2.535 211 S HA 0.295 4.771 4.470 0.011 0.000 0.214 211 S C 1.021 175.604 174.600 -0.029 0.000 0.980 211 S CA -0.610 57.562 58.200 -0.046 0.000 0.907 211 S CB 0.449 63.633 63.200 -0.027 0.000 0.790 211 S HN 0.295 nan 8.310 nan 0.000 0.510 212 R N 1.827 122.314 120.500 -0.023 0.000 2.582 212 R HA 0.299 4.645 4.340 0.011 0.000 0.271 212 R C 1.493 177.785 176.300 -0.014 0.000 1.078 212 R CA 0.463 56.554 56.100 -0.014 0.000 1.127 212 R CB 0.575 30.870 30.300 -0.009 0.000 1.038 212 R HN 0.455 nan 8.270 nan 0.000 0.500 213 S N 1.258 116.951 115.700 -0.011 0.000 2.453 213 S HA -0.073 4.404 4.470 0.011 0.000 0.231 213 S C 0.478 175.076 174.600 -0.004 0.000 1.005 213 S CA 0.840 59.035 58.200 -0.008 0.000 0.949 213 S CB 0.164 63.361 63.200 -0.006 0.000 0.774 213 S HN 0.466 nan 8.310 nan 0.000 0.510 214 K N 0.760 121.155 120.400 -0.008 0.000 2.530 214 K HA 0.464 4.791 4.320 0.011 0.000 0.230 214 K C 0.191 176.799 176.600 0.014 0.000 1.002 214 K CA -0.233 56.050 56.287 -0.006 0.000 1.014 214 K CB 0.878 33.352 32.500 -0.044 0.000 1.286 214 K HN 0.204 nan 8.250 nan 0.000 0.480 215 I N 1.346 121.944 120.570 0.047 0.000 2.163 215 I HA -0.227 3.949 4.170 0.011 0.000 0.243 215 I C 0.825 177.039 176.117 0.162 0.000 1.085 215 I CA 1.348 62.693 61.300 0.075 0.000 1.347 215 I CB -0.004 38.036 38.000 0.066 0.000 1.044 215 I HN 0.384 nan 8.210 nan 0.000 0.408 216 F N 1.939 121.917 119.950 0.046 0.000 2.404 216 F HA 0.372 4.901 4.527 0.002 0.000 0.354 216 F C -0.413 175.422 175.800 0.059 0.000 1.122 216 F CA -1.319 56.734 58.000 0.088 0.000 1.080 216 F CB 0.537 39.590 39.000 0.088 0.000 1.131 216 F HN -0.145 nan 8.300 nan 0.000 0.471 217 D N 5.789 125.810 120.400 -0.631 0.000 2.440 217 D HA 0.221 4.867 4.640 0.011 0.000 0.239 217 D C 0.421 176.223 176.300 -0.831 0.000 1.084 217 D CA -0.299 53.356 54.000 -0.575 0.000 0.843 217 D CB 1.481 42.130 40.800 -0.253 0.000 1.097 217 D HN 0.682 nan 8.370 nan 0.000 0.531 218 K N 1.771 121.716 120.400 -0.757 0.000 2.360 218 K HA -0.077 4.250 4.320 0.011 0.000 0.201 218 K C 0.397 176.857 176.600 -0.233 0.000 1.046 218 K CA 0.749 56.742 56.287 -0.490 0.000 0.945 218 K CB 0.450 32.828 32.500 -0.204 0.000 0.750 218 K HN 0.367 nan 8.250 nan 0.000 0.464 219 D N 0.575 120.854 120.400 -0.203 0.000 2.348 219 D HA -0.035 4.611 4.640 0.011 0.000 0.211 219 D C 0.783 176.981 176.300 -0.170 0.000 0.998 219 D CA 0.304 54.232 54.000 -0.120 0.000 0.873 219 D CB 0.145 40.904 40.800 -0.070 0.000 0.925 219 D HN 0.141 nan 8.370 nan 0.000 0.524 220 S N -0.760 114.823 115.700 -0.194 0.000 2.606 220 S HA 0.074 4.551 4.470 0.011 0.000 0.257 220 S C 1.525 176.035 174.600 -0.149 0.000 1.327 220 S CA -0.221 57.871 58.200 -0.179 0.000 0.984 220 S CB 1.107 64.240 63.200 -0.111 0.000 0.941 220 S HN -0.041 nan 8.310 nan 0.000 0.576 221 T N 0.706 115.164 114.554 -0.160 0.000 2.746 221 T HA -0.071 4.285 4.350 0.011 0.000 0.267 221 T C 1.264 175.932 174.700 -0.053 0.000 1.039 221 T CA 1.622 63.651 62.100 -0.119 0.000 1.142 221 T CB -0.644 68.128 68.868 -0.161 0.000 0.866 221 T HN 0.593 nan 8.240 nan 0.000 0.444 222 F N 2.214 122.065 119.950 -0.166 0.000 2.069 222 F HA -0.011 4.505 4.527 -0.020 0.000 0.298 222 F C 2.364 178.175 175.800 0.018 0.000 1.113 222 F CA 1.533 59.482 58.000 -0.085 0.000 1.214 222 F CB -0.888 38.065 39.000 -0.077 0.000 0.978 222 F HN 0.157 nan 8.300 nan 0.000 0.474 223 G N -1.285 107.378 108.800 -0.229 0.000 2.464 223 G HA2 -0.139 3.827 3.960 0.011 0.000 0.217 223 G HA3 -0.139 3.827 3.960 0.011 0.000 0.217 223 G C 1.597 176.430 174.900 -0.112 0.000 1.138 223 G CA 0.849 45.807 45.100 -0.237 0.000 0.793 223 G HN 0.532 nan 8.290 nan 0.000 0.539 224 S N -0.882 114.780 115.700 -0.064 0.000 2.483 224 S HA 0.192 4.669 4.470 0.011 0.000 0.221 224 S C 1.799 176.461 174.600 0.103 0.000 1.030 224 S CA 0.865 59.097 58.200 0.053 0.000 0.925 224 S CB 0.432 63.639 63.200 0.012 0.000 0.795 224 S HN 0.070 nan 8.310 nan 0.000 0.511 225 V N 1.201 121.125 119.914 0.016 0.000 2.950 225 V HA 0.208 4.334 4.120 0.011 0.000 0.231 225 V C 2.361 178.444 176.094 -0.019 0.000 1.205 225 V CA 0.627 62.943 62.300 0.025 0.000 1.239 225 V CB -0.563 31.269 31.823 0.016 0.000 1.050 225 V HN 0.292 nan 8.190 nan 0.000 0.498 226 E N 0.605 120.756 120.200 -0.083 0.000 2.047 226 E HA -0.163 4.193 4.350 0.011 0.000 0.191 226 E C 2.211 178.690 176.600 -0.201 0.000 0.987 226 E CA 1.518 57.874 56.400 -0.073 0.000 0.799 226 E CB -0.164 29.574 29.700 0.063 0.000 0.752 226 E HN 0.335 nan 8.360 nan 0.000 0.449 227 V N 1.384 121.012 119.914 -0.476 0.000 2.392 227 V HA -0.240 3.886 4.120 0.011 0.000 0.249 227 V C 1.856 177.654 176.094 -0.494 0.000 1.059 227 V CA 1.735 63.678 62.300 -0.596 0.000 1.051 227 V CB -0.509 30.802 31.823 -0.853 0.000 0.658 227 V HN 0.364 nan 8.190 nan 0.000 0.455 228 H N -0.722 118.272 119.070 -0.125 0.000 2.539 228 H HA 0.162 4.724 4.556 0.009 0.000 0.267 228 H C 1.423 176.719 175.328 -0.055 0.000 0.982 228 H CA 0.441 56.442 56.048 -0.078 0.000 1.146 228 H CB 0.153 29.877 29.762 -0.064 0.000 1.382 228 H HN 0.472 nan 8.280 nan 0.000 0.577 229 N N 0.391 119.095 118.700 0.008 0.000 2.171 229 N HA 0.076 4.822 4.740 0.011 0.000 0.212 229 N C 0.148 175.649 175.510 -0.016 0.000 1.184 229 N CA -0.030 53.025 53.050 0.008 0.000 0.888 229 N CB 1.544 40.042 38.487 0.018 0.000 1.038 229 N HN 0.171 nan 8.380 nan 0.000 0.517 230 L N 2.053 123.253 121.223 -0.039 0.000 2.490 230 L HA 0.039 4.385 4.340 0.011 0.000 0.274 230 L C 0.547 177.398 176.870 -0.032 0.000 1.201 230 L CA 0.237 55.051 54.840 -0.042 0.000 0.869 230 L CB 0.438 42.465 42.059 -0.052 0.000 1.123 230 L HN -0.138 nan 8.230 nan 0.000 0.484 231 Q N 4.478 124.260 119.800 -0.030 0.000 2.360 231 Q HA 0.213 4.560 4.340 0.011 0.000 0.254 231 Q C -1.821 174.166 176.000 -0.021 0.000 0.975 231 Q CA -1.837 53.953 55.803 -0.021 0.000 0.912 231 Q CB 1.470 30.196 28.738 -0.020 0.000 1.212 231 Q HN 0.354 nan 8.270 nan 0.000 0.452 232 P HA -0.160 nan 4.420 nan 0.000 0.222 232 P C 0.512 177.804 177.300 -0.013 0.000 1.147 232 P CA 1.087 64.177 63.100 -0.016 0.000 0.790 232 P CB 0.521 32.214 31.700 -0.012 0.000 0.780 233 E N -0.390 119.802 120.200 -0.012 0.000 2.204 233 E HA -0.142 4.214 4.350 0.011 0.000 0.195 233 E C 1.659 178.251 176.600 -0.012 0.000 0.990 233 E CA 1.224 57.618 56.400 -0.010 0.000 0.821 233 E CB -0.409 29.286 29.700 -0.009 0.000 0.750 233 E HN 0.336 nan 8.360 nan 0.000 0.477 234 K N -0.504 119.886 120.400 -0.016 0.000 2.387 234 K HA 0.200 4.527 4.320 0.011 0.000 0.197 234 K C -0.122 176.465 176.600 -0.021 0.000 1.127 234 K CA 0.088 56.364 56.287 -0.018 0.000 0.950 234 K CB 1.129 33.615 32.500 -0.023 0.000 1.017 234 K HN -0.109 nan 8.250 nan 0.000 0.519 235 V N 3.088 122.987 119.914 -0.026 0.000 2.385 235 V HA 0.069 4.195 4.120 0.011 0.000 0.269 235 V C 1.134 177.211 176.094 -0.028 0.000 1.043 235 V CA 0.041 62.322 62.300 -0.033 0.000 0.906 235 V CB 1.274 33.074 31.823 -0.039 0.000 0.995 235 V HN 0.275 nan 8.190 nan 0.000 0.467 236 Q N 3.258 123.040 119.800 -0.030 0.000 2.089 236 Q HA 0.020 4.367 4.340 0.011 0.000 0.195 236 Q C 0.139 176.119 176.000 -0.032 0.000 0.963 236 Q CA 1.065 56.853 55.803 -0.026 0.000 0.834 236 Q CB 0.554 29.279 28.738 -0.022 0.000 0.906 236 Q HN 0.770 nan 8.270 nan 0.000 0.452 237 T N 0.656 115.176 114.554 -0.056 0.000 2.933 237 T HA 0.445 4.802 4.350 0.011 0.000 0.305 237 T C -1.624 173.006 174.700 -0.116 0.000 1.092 237 T CA -0.645 61.408 62.100 -0.078 0.000 1.008 237 T CB 1.880 70.684 68.868 -0.107 0.000 1.102 237 T HN 0.170 nan 8.240 nan 0.000 0.469 238 L N 2.589 123.761 121.223 -0.085 0.000 2.287 238 L HA 0.652 4.999 4.340 0.011 0.000 0.287 238 L C -0.229 176.484 176.870 -0.262 0.000 1.022 238 L CA -0.320 54.455 54.840 -0.108 0.000 0.814 238 L CB 1.153 43.254 42.059 0.069 0.000 1.217 238 L HN 0.742 nan 8.230 nan 0.000 0.420 239 E N 4.424 124.382 120.200 -0.403 0.000 2.129 239 E HA 0.693 5.049 4.350 0.011 0.000 0.268 239 E C -1.220 175.132 176.600 -0.413 0.000 0.900 239 E CA -0.775 55.344 56.400 -0.468 0.000 0.755 239 E CB 1.405 30.843 29.700 -0.437 0.000 1.117 239 E HN 0.827 nan 8.360 nan 0.000 0.410 240 A N 4.751 127.355 122.820 -0.362 0.000 2.309 240 A HA 0.420 4.746 4.320 0.011 0.000 0.298 240 A C -1.300 176.304 177.584 0.034 0.000 1.165 240 A CA -0.594 51.346 52.037 -0.163 0.000 0.821 240 A CB 0.413 19.435 19.000 0.037 0.000 1.102 240 A HN 0.624 nan 8.150 nan 0.000 0.500 241 W N 2.849 124.064 121.300 -0.141 0.000 2.296 241 W HA 0.451 5.124 4.660 0.021 0.000 0.316 241 W C -0.764 175.650 176.519 -0.174 0.000 1.022 241 W CA -1.189 56.036 57.345 -0.199 0.000 1.324 241 W CB 1.000 30.282 29.460 -0.296 0.000 1.227 241 W HN 0.343 nan 8.180 nan 0.000 0.409 242 V N 6.560 126.511 119.914 0.062 0.000 2.405 242 V HA 0.115 4.242 4.120 0.011 0.000 0.264 242 V C 0.519 176.613 176.094 0.000 0.000 1.048 242 V CA -0.449 61.862 62.300 0.018 0.000 0.966 242 V CB 0.133 31.965 31.823 0.014 0.000 1.015 242 V HN 0.125 nan 8.190 nan 0.000 0.477 243 I N 4.982 125.546 120.570 -0.010 0.000 2.337 243 I HA 0.268 4.444 4.170 0.011 0.000 0.291 243 I C 0.488 176.629 176.117 0.040 0.000 1.046 243 I CA -0.323 60.970 61.300 -0.011 0.000 1.324 243 I CB 0.018 37.999 38.000 -0.033 0.000 1.409 243 I HN 0.556 nan 8.210 nan 0.000 0.494 244 H N 3.986 122.992 119.070 -0.107 0.000 2.732 244 H HA 0.329 4.891 4.556 0.010 0.000 0.351 244 H C 1.229 176.546 175.328 -0.018 0.000 1.090 244 H CA 0.407 56.424 56.048 -0.052 0.000 1.431 244 H CB 1.109 30.857 29.762 -0.024 0.000 1.447 244 H HN 0.766 nan 8.280 nan 0.000 0.582 245 G N 1.495 110.332 108.800 0.061 0.000 2.781 245 G HA2 0.096 4.063 3.960 0.011 0.000 0.208 245 G HA3 0.096 4.063 3.960 0.011 0.000 0.208 245 G C 0.837 175.772 174.900 0.057 0.000 1.099 245 G CA 0.249 45.374 45.100 0.042 0.000 0.776 245 G HN 0.793 nan 8.290 nan 0.000 0.532 246 G N 0.883 109.727 108.800 0.074 0.000 2.335 246 G HA2 0.358 4.325 3.960 0.011 0.000 0.268 246 G HA3 0.358 4.325 3.960 0.011 0.000 0.268 246 G C 0.209 175.182 174.900 0.121 0.000 1.228 246 G CA -0.428 44.727 45.100 0.090 0.000 0.968 246 G HN 0.404 nan 8.290 nan 0.000 0.459 247 R N 2.901 123.448 120.500 0.078 0.000 2.679 247 R HA 0.235 4.582 4.340 0.011 0.000 0.268 247 R C 0.745 177.085 176.300 0.067 0.000 1.044 247 R CA 0.430 56.570 56.100 0.066 0.000 1.105 247 R CB 0.261 30.586 30.300 0.042 0.000 0.989 247 R HN 0.862 nan 8.270 nan 0.000 0.447 248 E N 0.095 120.325 120.200 0.050 0.000 3.148 248 E HA -0.284 4.072 4.350 0.011 0.000 0.288 248 E C -1.043 175.571 176.600 0.024 0.000 1.422 248 E CA 1.712 58.127 56.400 0.024 0.000 1.799 248 E CB -0.839 28.870 29.700 0.015 0.000 1.952 248 E HN 0.921 nan 8.360 nan 0.000 0.525 249 D N 1.023 121.425 120.400 0.002 0.000 2.350 249 D HA 0.329 4.976 4.640 0.011 0.000 0.249 249 D C -0.347 175.992 176.300 0.066 0.000 1.119 249 D CA 0.277 54.267 54.000 -0.017 0.000 0.886 249 D CB 1.787 42.564 40.800 -0.038 0.000 1.195 249 D HN 0.289 nan 8.370 nan 0.000 0.437 250 S N 0.869 116.643 115.700 0.123 0.000 2.688 250 S HA 0.472 4.949 4.470 0.011 0.000 0.275 250 S C -0.748 174.032 174.600 0.300 0.000 1.175 250 S CA -0.896 57.452 58.200 0.247 0.000 0.818 250 S CB 1.252 64.716 63.200 0.439 0.000 1.157 250 S HN 0.461 nan 8.310 nan 0.000 0.482 251 R N 1.261 121.926 120.500 0.276 0.000 2.822 251 R HA 0.296 4.642 4.340 0.011 0.000 0.277 251 R C -0.504 175.997 176.300 0.336 0.000 1.102 251 R CA -0.307 55.931 56.100 0.229 0.000 1.207 251 R CB 0.149 30.522 30.300 0.121 0.000 1.139 251 R HN 0.495 nan 8.270 nan 0.000 0.557 252 D N 1.099 121.629 120.400 0.217 0.000 2.483 252 D HA 0.043 4.689 4.640 0.011 0.000 0.220 252 D C 0.512 176.883 176.300 0.119 0.000 1.173 252 D CA 0.107 54.221 54.000 0.189 0.000 0.964 252 D CB 0.167 41.050 40.800 0.140 0.000 1.046 252 D HN 0.415 nan 8.370 nan 0.000 0.517 253 L N 1.951 123.236 121.223 0.102 0.000 2.456 253 L HA -0.105 4.242 4.340 0.011 0.000 0.224 253 L C 2.088 178.987 176.870 0.048 0.000 1.148 253 L CA 0.170 55.023 54.840 0.022 0.000 0.825 253 L CB -0.171 41.824 42.059 -0.107 0.000 0.937 253 L HN 0.479 nan 8.230 nan 0.000 0.450 254 c N -0.113 118.529 118.600 0.070 0.000 2.449 254 c HA -0.076 4.500 4.570 0.011 0.000 0.283 254 c C 2.294 176.442 174.090 0.096 0.000 1.453 254 c CA 0.275 56.661 56.329 0.095 0.000 1.779 254 c CB -0.766 41.796 42.510 0.086 0.000 1.779 254 c HN 0.540 nan 8.230 nan 0.000 0.546 255 Q N 0.450 120.295 119.800 0.074 0.000 2.319 255 Q HA 0.128 4.475 4.340 0.011 0.000 0.202 255 Q C 0.112 176.141 176.000 0.047 0.000 0.896 255 Q CA 0.220 56.059 55.803 0.060 0.000 0.942 255 Q CB -0.320 28.452 28.738 0.056 0.000 1.083 255 Q HN 0.728 nan 8.270 nan 0.000 0.510 256 D N 1.178 121.607 120.400 0.047 0.000 2.414 256 D HA 0.003 4.649 4.640 0.011 0.000 0.242 256 D C -1.493 174.831 176.300 0.039 0.000 1.129 256 D CA -1.470 52.553 54.000 0.038 0.000 0.885 256 D CB 1.373 42.195 40.800 0.036 0.000 1.198 256 D HN -0.157 nan 8.370 nan 0.000 0.437 257 P HA -0.203 nan 4.420 nan 0.000 0.217 257 P C 1.198 178.527 177.300 0.048 0.000 1.151 257 P CA 1.763 64.882 63.100 0.032 0.000 0.849 257 P CB -0.153 31.565 31.700 0.029 0.000 0.787 258 T N -3.653 110.947 114.554 0.078 0.000 2.951 258 T HA -0.067 4.289 4.350 0.011 0.000 0.268 258 T C 1.766 176.551 174.700 0.143 0.000 1.073 258 T CA 0.757 62.951 62.100 0.157 0.000 1.134 258 T CB -0.897 68.083 68.868 0.187 0.000 0.884 258 T HN -0.122 nan 8.240 nan 0.000 0.479 259 I N 1.383 121.996 120.570 0.071 0.000 2.252 259 I HA -0.016 4.161 4.170 0.011 0.000 0.245 259 I C 2.481 178.510 176.117 -0.147 0.000 1.102 259 I CA 1.100 62.397 61.300 -0.006 0.000 1.385 259 I CB -0.855 37.199 38.000 0.090 0.000 1.064 259 I HN 0.233 nan 8.210 nan 0.000 0.414 260 K N 0.834 121.191 120.400 -0.070 0.000 2.147 260 K HA -0.201 4.126 4.320 0.011 0.000 0.205 260 K C 1.866 178.373 176.600 -0.155 0.000 1.049 260 K CA 1.074 57.299 56.287 -0.103 0.000 0.936 260 K CB -0.380 32.100 32.500 -0.033 0.000 0.722 260 K HN 0.536 nan 8.250 nan 0.000 0.446 261 E N 1.029 121.170 120.200 -0.098 0.000 2.072 261 E HA -0.182 4.175 4.350 0.011 0.000 0.191 261 E C 2.040 178.487 176.600 -0.254 0.000 0.985 261 E CA 0.691 57.043 56.400 -0.079 0.000 0.801 261 E CB -0.111 29.631 29.700 0.070 0.000 0.750 261 E HN 0.080 nan 8.360 nan 0.000 0.452 262 L N 1.932 122.857 121.223 -0.496 0.000 2.042 262 L HA -0.198 4.149 4.340 0.011 0.000 0.210 262 L C 2.338 178.681 176.870 -0.878 0.000 1.076 262 L CA 2.396 56.663 54.840 -0.957 0.000 0.749 262 L CB -0.711 40.606 42.059 -1.236 0.000 0.893 262 L HN 0.290 nan 8.230 nan 0.000 0.432 263 E N -1.185 118.411 120.200 -1.006 0.000 2.058 263 E HA -0.279 4.077 4.350 0.011 0.000 0.194 263 E C 2.265 178.612 176.600 -0.422 0.000 0.997 263 E CA 1.539 57.366 56.400 -0.954 0.000 0.801 263 E CB -0.266 29.089 29.700 -0.575 0.000 0.746 263 E HN 0.592 nan 8.360 nan 0.000 0.450 264 S N -0.133 115.389 115.700 -0.295 0.000 2.368 264 S HA -0.141 4.336 4.470 0.011 0.000 0.225 264 S C 2.010 176.521 174.600 -0.147 0.000 1.030 264 S CA 1.254 59.357 58.200 -0.161 0.000 0.999 264 S CB -0.298 62.838 63.200 -0.108 0.000 0.844 264 S HN 0.344 nan 8.310 nan 0.000 0.459 265 I N 1.233 121.690 120.570 -0.188 0.000 2.202 265 I HA -0.141 4.035 4.170 0.011 0.000 0.242 265 I C 2.175 178.204 176.117 -0.147 0.000 1.091 265 I CA 0.914 62.133 61.300 -0.135 0.000 1.368 265 I CB -0.284 37.627 38.000 -0.149 0.000 1.058 265 I HN 0.338 nan 8.210 nan 0.000 0.410 266 I N 0.251 120.692 120.570 -0.216 0.000 2.252 266 I HA -0.220 3.956 4.170 0.011 0.000 0.245 266 I C 2.670 178.744 176.117 -0.072 0.000 1.102 266 I CA 1.437 62.651 61.300 -0.144 0.000 1.385 266 I CB -1.029 36.897 38.000 -0.124 0.000 1.064 266 I HN 0.159 nan 8.210 nan 0.000 0.414 267 S N 0.775 116.430 115.700 -0.074 0.000 2.370 267 S HA -0.185 4.291 4.470 0.011 0.000 0.226 267 S C 1.836 176.418 174.600 -0.030 0.000 1.033 267 S CA 1.325 59.506 58.200 -0.032 0.000 1.011 267 S CB -0.168 63.011 63.200 -0.037 0.000 0.852 267 S HN 0.416 nan 8.310 nan 0.000 0.457 268 K N 0.598 120.973 120.400 -0.041 0.000 2.439 268 K HA 0.102 4.429 4.320 0.011 0.000 0.197 268 K C 1.677 178.267 176.600 -0.017 0.000 1.041 268 K CA 0.480 56.752 56.287 -0.025 0.000 0.970 268 K CB 0.046 32.533 32.500 -0.022 0.000 0.773 268 K HN 0.184 nan 8.250 nan 0.000 0.479 269 R N 0.689 121.176 120.500 -0.023 0.000 2.317 269 R HA 0.096 4.443 4.340 0.011 0.000 0.208 269 R C -0.296 175.997 176.300 -0.013 0.000 0.914 269 R CA 0.006 56.097 56.100 -0.015 0.000 1.060 269 R CB 0.110 30.395 30.300 -0.025 0.000 1.015 269 R HN 0.162 nan 8.270 nan 0.000 0.498 270 N N 0.513 119.206 118.700 -0.012 0.000 2.815 270 N HA -0.162 4.585 4.740 0.011 0.000 0.248 270 N C -0.948 174.558 175.510 -0.007 0.000 1.110 270 N CA 0.989 54.034 53.050 -0.007 0.000 0.699 270 N CB -1.493 36.991 38.487 -0.006 0.000 1.040 270 N HN 0.268 nan 8.380 nan 0.000 0.555 271 I N 0.603 121.170 120.570 -0.006 0.000 2.509 271 I HA 0.188 4.364 4.170 0.011 0.000 0.293 271 I C 0.620 176.750 176.117 0.022 0.000 1.020 271 I CA -0.666 60.634 61.300 -0.001 0.000 1.088 271 I CB 1.918 39.912 38.000 -0.009 0.000 1.267 271 I HN -0.096 nan 8.210 nan 0.000 0.430 272 Q N 3.966 123.779 119.800 0.021 0.000 2.340 272 Q HA 0.366 4.712 4.340 0.011 0.000 0.249 272 Q C -1.254 174.801 176.000 0.091 0.000 0.957 272 Q CA -0.098 55.730 55.803 0.042 0.000 0.882 272 Q CB 1.661 30.405 28.738 0.009 0.000 1.235 272 Q HN 0.437 nan 8.270 nan 0.000 0.439 273 F N 0.677 120.595 119.950 -0.053 0.000 2.520 273 F HA 0.484 5.014 4.527 0.005 0.000 0.322 273 F C -0.701 175.073 175.800 -0.042 0.000 1.103 273 F CA -0.453 57.510 58.000 -0.061 0.000 0.926 273 F CB 1.904 40.861 39.000 -0.071 0.000 1.154 273 F HN 0.427 nan 8.300 nan 0.000 0.453 274 S N 5.249 120.432 115.700 -0.862 0.000 2.548 274 S HA 0.783 5.259 4.470 0.011 0.000 0.286 274 S C -1.594 172.457 174.600 -0.915 0.000 1.098 274 S CA -0.456 57.378 58.200 -0.609 0.000 0.930 274 S CB 1.329 64.340 63.200 -0.316 0.000 1.070 274 S HN 0.975 nan 8.310 nan 0.000 0.480 275 c N 3.621 121.951 118.600 -0.449 0.000 2.797 275 c HA 0.815 5.392 4.570 0.011 0.000 0.306 275 c C -1.681 172.373 174.090 -0.061 0.000 1.207 275 c CA -0.451 55.729 56.329 -0.248 0.000 1.507 275 c CB 1.017 43.489 42.510 -0.063 0.000 2.028 275 c HN 1.005 nan 8.230 nan 0.000 0.475 276 K N 3.843 124.246 120.400 0.005 0.000 2.501 276 K HA 0.386 4.713 4.320 0.011 0.000 0.252 276 K C -1.174 175.361 176.600 -0.108 0.000 0.934 276 K CA -0.556 55.708 56.287 -0.037 0.000 0.797 276 K CB 1.685 34.157 32.500 -0.047 0.000 1.270 276 K HN 0.676 nan 8.250 nan 0.000 0.431 277 N N 2.533 121.103 118.700 -0.217 0.000 2.514 277 N HA 0.268 5.014 4.740 0.011 0.000 0.277 277 N C -0.509 174.664 175.510 -0.561 0.000 1.126 277 N CA 0.010 52.801 53.050 -0.431 0.000 0.978 277 N CB 1.159 39.098 38.487 -0.914 0.000 1.106 277 N HN 0.401 nan 8.380 nan 0.000 0.461 278 I N 3.360 123.635 120.570 -0.491 0.000 2.388 278 I HA 0.107 4.284 4.170 0.011 0.000 0.281 278 I C 0.356 176.224 176.117 -0.415 0.000 1.046 278 I CA -0.482 60.535 61.300 -0.470 0.000 1.187 278 I CB 0.333 37.994 38.000 -0.565 0.000 1.351 278 I HN 0.511 nan 8.210 nan 0.000 0.472 279 Y N 4.220 124.307 120.300 -0.355 0.000 2.263 279 Y HA 0.015 4.573 4.550 0.014 0.000 0.292 279 Y C 0.989 176.789 175.900 -0.166 0.000 1.130 279 Y CA 0.861 58.690 58.100 -0.453 0.000 1.179 279 Y CB 0.058 38.285 38.460 -0.388 0.000 0.998 279 Y HN 0.363 nan 8.280 nan 0.000 0.532 280 R N 0.276 120.805 120.500 0.048 0.000 2.487 280 R HA 0.200 4.546 4.340 0.011 0.000 0.288 280 R C -2.215 174.125 176.300 0.068 0.000 1.394 280 R CA -1.543 54.592 56.100 0.058 0.000 1.155 280 R CB 1.040 31.373 30.300 0.054 0.000 1.156 280 R HN -0.056 nan 8.270 nan 0.000 0.553 281 P HA -0.226 nan 4.420 nan 0.000 0.218 281 P C 0.418 177.809 177.300 0.151 0.000 1.148 281 P CA 1.328 64.494 63.100 0.110 0.000 0.822 281 P CB 0.318 32.058 31.700 0.066 0.000 0.784 282 D N 1.036 121.490 120.400 0.089 0.000 2.097 282 D HA -0.218 4.428 4.640 0.011 0.000 0.195 282 D C 1.935 178.269 176.300 0.057 0.000 0.989 282 D CA 1.337 55.375 54.000 0.064 0.000 0.827 282 D CB -0.811 40.013 40.800 0.040 0.000 0.966 282 D HN 0.217 nan 8.370 nan 0.000 0.456 283 K N -0.408 120.030 120.400 0.063 0.000 2.057 283 K HA -0.153 4.174 4.320 0.011 0.000 0.206 283 K C 2.226 178.859 176.600 0.055 0.000 1.050 283 K CA 0.732 57.047 56.287 0.046 0.000 0.935 283 K CB -0.397 32.130 32.500 0.045 0.000 0.715 283 K HN 0.074 nan 8.250 nan 0.000 0.439 284 F N 1.723 121.642 119.950 -0.051 0.000 2.065 284 F HA -0.222 4.310 4.527 0.007 0.000 0.298 284 F C 1.688 177.470 175.800 -0.031 0.000 1.112 284 F CA 1.554 59.506 58.000 -0.080 0.000 1.212 284 F CB -0.458 38.459 39.000 -0.137 0.000 0.975 284 F HN -0.013 nan 8.300 nan 0.000 0.476 285 L N -0.000 121.129 121.223 -0.156 0.000 2.131 285 L HA -0.215 4.131 4.340 0.011 0.000 0.210 285 L C 2.517 179.281 176.870 -0.177 0.000 1.092 285 L CA 1.617 56.323 54.840 -0.223 0.000 0.759 285 L CB -0.629 41.421 42.059 -0.015 0.000 0.903 285 L HN 0.318 nan 8.230 nan 0.000 0.435 286 Q N -0.500 119.238 119.800 -0.104 0.000 2.119 286 Q HA -0.182 4.164 4.340 0.011 0.000 0.201 286 Q C 2.227 178.165 176.000 -0.103 0.000 0.972 286 Q CA 2.050 57.806 55.803 -0.079 0.000 0.847 286 Q CB -0.540 28.174 28.738 -0.040 0.000 0.903 286 Q HN 0.468 nan 8.270 nan 0.000 0.433 287 c N -0.898 117.623 118.600 -0.131 0.000 2.435 287 c HA 0.009 4.585 4.570 0.011 0.000 0.279 287 c C 2.557 176.547 174.090 -0.166 0.000 1.321 287 c CA 0.623 56.877 56.329 -0.124 0.000 1.752 287 c CB -0.838 41.617 42.510 -0.092 0.000 1.959 287 c HN 0.424 nan 8.230 nan 0.000 0.500 288 V N 1.161 120.908 119.914 -0.277 0.000 2.343 288 V HA -0.225 3.902 4.120 0.011 0.000 0.247 288 V C 2.405 178.408 176.094 -0.152 0.000 1.051 288 V CA 1.844 64.002 62.300 -0.237 0.000 1.036 288 V CB -0.577 31.063 31.823 -0.306 0.000 0.654 288 V HN 0.575 nan 8.190 nan 0.000 0.451 289 K N 0.336 120.653 120.400 -0.137 0.000 2.097 289 K HA -0.032 4.295 4.320 0.011 0.000 0.205 289 K C 0.276 176.830 176.600 -0.076 0.000 1.050 289 K CA 1.050 57.279 56.287 -0.097 0.000 0.938 289 K CB -0.028 32.424 32.500 -0.079 0.000 0.718 289 K HN 0.419 nan 8.250 nan 0.000 0.442 290 N N 0.967 119.624 118.700 -0.072 0.000 2.750 290 N HA 0.203 4.949 4.740 0.011 0.000 0.253 290 N C -2.842 172.638 175.510 -0.051 0.000 1.408 290 N CA -1.048 51.970 53.050 -0.053 0.000 0.780 290 N CB 1.475 39.936 38.487 -0.043 0.000 1.191 290 N HN 0.032 nan 8.380 nan 0.000 0.511 291 P HA 0.162 nan 4.420 nan 0.000 0.276 291 P C 0.413 177.696 177.300 -0.028 0.000 1.261 291 P CA 0.068 63.143 63.100 -0.041 0.000 0.800 291 P CB 1.080 32.758 31.700 -0.037 0.000 1.066 292 E N -1.061 119.126 120.200 -0.022 0.000 2.971 292 E HA -0.308 4.049 4.350 0.011 0.000 0.271 292 E C 0.848 177.437 176.600 -0.017 0.000 1.053 292 E CA 1.196 57.587 56.400 -0.016 0.000 0.817 292 E CB -1.371 28.322 29.700 -0.012 0.000 1.410 292 E HN 0.478 nan 8.360 nan 0.000 0.445 293 D N -0.125 120.262 120.400 -0.021 0.000 2.081 293 D HA -0.068 4.578 4.640 0.011 0.000 0.194 293 D C 0.304 176.594 176.300 -0.017 0.000 0.986 293 D CA 2.030 56.018 54.000 -0.020 0.000 0.837 293 D CB 0.085 40.870 40.800 -0.025 0.000 0.985 293 D HN 0.400 nan 8.370 nan 0.000 0.448 294 S N -2.822 112.868 115.700 -0.017 0.000 2.715 294 S HA 0.273 4.749 4.470 0.011 0.000 0.290 294 S C 0.236 174.827 174.600 -0.015 0.000 1.008 294 S CA 0.361 58.553 58.200 -0.014 0.000 0.850 294 S CB 0.623 63.815 63.200 -0.013 0.000 1.059 294 S HN 0.664 nan 8.310 nan 0.000 0.455 295 S N -1.394 114.298 115.700 -0.014 0.000 3.011 295 S HA -0.248 4.229 4.470 0.011 0.000 0.278 295 S C 0.849 175.441 174.600 -0.013 0.000 1.300 295 S CA 0.896 59.088 58.200 -0.014 0.000 1.248 295 S CB -2.834 60.358 63.200 -0.014 0.000 1.517 295 S HN 1.703 nan 8.310 nan 0.000 0.685 296 c N 0.000 118.592 118.600 -0.013 0.000 2.653 296 c HA 0.000 4.576 4.570 0.011 0.000 0.325 296 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 296 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568