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 1fzc_1_C DATA FIRST_RESID 97 DATA SEQUENCE EASILTHDSS IRYLQEIYNS NNQKIVNLKE KVAQLEAQCQ EPCKDTVQIH DATA SEQUENCE DITGKDcQDI ANKGAKQSGL YFIKPLKANQ QFLVYcEIDG SGNGWTVFQK DATA SEQUENCE RLDGSVDFKK NWIQYKEGFG HLSPTGTTEF WLGNEKIHLI STQSAIPYAL DATA SEQUENCE RVELEDWNGR TSTADYAMFK VGPEADKYRL TYAYFAGGDA GDAFDGFDFG DATA SEQUENCE DDPSDKFFTS HNGMQFSTWD NDNDKFEGNc AEQDGSGWWM NKcHAGHLNG DATA SEQUENCE VYYQGGTYSK ASTPNGYDNG IIWATWKTRW YSMKKTTMKI IPFNRLTIGE DATA SEQUENCE G 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 97 E HA 0.000 nan 4.350 nan 0.000 0.291 97 E C 0.000 176.580 176.600 -0.034 0.000 1.382 97 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 97 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 98 A N 0.951 123.754 122.820 -0.028 0.000 2.648 98 A HA 0.335 4.655 4.320 0.000 0.000 0.269 98 A C 1.242 178.803 177.584 -0.040 0.000 1.392 98 A CA 0.651 52.670 52.037 -0.029 0.000 1.019 98 A CB -0.110 18.879 19.000 -0.019 0.000 1.009 98 A HN 0.072 nan 8.150 nan 0.000 0.565 99 S N -1.328 114.338 115.700 -0.058 0.000 3.265 99 S HA 0.157 4.627 4.470 0.000 0.000 0.259 99 S C 1.478 176.004 174.600 -0.123 0.000 1.089 99 S CA 0.177 58.335 58.200 -0.070 0.000 0.811 99 S CB -0.206 62.962 63.200 -0.054 0.000 0.858 99 S HN 0.465 nan 8.310 nan 0.000 0.452 100 I N 2.557 123.039 120.570 -0.147 0.000 2.399 100 I HA -0.152 4.018 4.170 0.000 0.000 0.254 100 I C 0.607 176.433 176.117 -0.484 0.000 1.146 100 I CA 1.038 62.175 61.300 -0.272 0.000 1.412 100 I CB -0.235 37.658 38.000 -0.178 0.000 1.076 100 I HN 0.262 nan 8.210 nan 0.000 0.432 101 L N 0.899 121.969 121.223 -0.255 0.000 3.301 101 L HA -0.096 4.245 4.340 0.000 0.000 0.269 101 L C 1.476 178.259 176.870 -0.145 0.000 1.240 101 L CA 0.256 54.995 54.840 -0.169 0.000 1.038 101 L CB -1.100 40.923 42.059 -0.060 0.000 1.406 101 L HN 0.140 nan 8.230 nan 0.000 0.409 102 T N -2.645 111.756 114.554 -0.254 0.000 3.100 102 T HA -0.033 4.317 4.350 0.000 0.000 0.253 102 T C 1.610 176.315 174.700 0.007 0.000 1.118 102 T CA 0.431 62.463 62.100 -0.114 0.000 1.058 102 T CB -0.191 68.601 68.868 -0.127 0.000 0.953 102 T HN 0.529 nan 8.240 nan 0.000 0.515 103 H N 0.631 119.704 119.070 0.005 0.000 2.456 103 H HA -0.085 4.471 4.556 -0.000 0.000 0.296 103 H C 2.270 177.609 175.328 0.018 0.000 1.079 103 H CA 0.919 56.974 56.048 0.011 0.000 1.322 103 H CB 0.127 29.894 29.762 0.008 0.000 1.388 103 H HN 0.319 nan 8.280 nan 0.000 0.538 104 D N 0.154 120.631 120.400 0.129 0.000 2.116 104 D HA -0.193 4.447 4.640 0.000 0.000 0.193 104 D C 2.452 178.797 176.300 0.075 0.000 0.998 104 D CA 1.702 55.750 54.000 0.079 0.000 0.836 104 D CB -0.113 40.714 40.800 0.046 0.000 0.951 104 D HN 0.204 nan 8.370 nan 0.000 0.449 105 S N -1.247 114.496 115.700 0.070 0.000 2.357 105 S HA -0.112 4.358 4.470 0.000 0.000 0.221 105 S C 2.166 176.825 174.600 0.099 0.000 1.031 105 S CA 1.588 59.829 58.200 0.069 0.000 0.982 105 S CB -0.715 62.511 63.200 0.043 0.000 0.853 105 S HN 0.229 nan 8.310 nan 0.000 0.458 106 S N 0.981 116.743 115.700 0.103 0.000 2.370 106 S HA -0.042 4.428 4.470 0.000 0.000 0.226 106 S C 1.759 176.455 174.600 0.161 0.000 1.033 106 S CA 1.274 59.545 58.200 0.119 0.000 1.011 106 S CB -0.609 62.656 63.200 0.108 0.000 0.852 106 S HN 0.632 nan 8.310 nan 0.000 0.457 107 I N 1.186 121.824 120.570 0.114 0.000 2.394 107 I HA -0.092 4.078 4.170 0.000 0.000 0.251 107 I C 2.038 178.205 176.117 0.083 0.000 1.136 107 I CA 1.426 62.774 61.300 0.080 0.000 1.425 107 I CB -0.498 37.532 38.000 0.051 0.000 1.079 107 I HN 0.270 nan 8.210 nan 0.000 0.425 108 R N -0.859 119.701 120.500 0.099 0.000 2.235 108 R HA -0.178 4.163 4.340 0.000 0.000 0.213 108 R C 2.098 178.468 176.300 0.118 0.000 1.059 108 R CA 0.931 57.084 56.100 0.088 0.000 0.997 108 R CB -0.313 30.033 30.300 0.077 0.000 0.884 108 R HN 0.413 nan 8.270 nan 0.000 0.462 109 Y N 1.284 121.601 120.300 0.029 0.000 2.133 109 Y HA -0.152 4.398 4.550 -0.000 0.000 0.287 109 Y C 1.778 177.701 175.900 0.038 0.000 1.134 109 Y CA 1.394 59.512 58.100 0.030 0.000 1.133 109 Y CB -0.279 38.197 38.460 0.027 0.000 0.987 109 Y HN -0.078 nan 8.280 nan 0.000 0.502 110 L N -0.052 121.158 121.223 -0.021 0.000 2.083 110 L HA -0.264 4.077 4.340 0.000 0.000 0.209 110 L C 2.442 179.290 176.870 -0.036 0.000 1.083 110 L CA 1.699 56.494 54.840 -0.075 0.000 0.752 110 L CB -0.645 41.435 42.059 0.036 0.000 0.899 110 L HN 0.325 nan 8.230 nan 0.000 0.433 111 Q N -0.010 119.794 119.800 0.006 0.000 2.124 111 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 111 Q C 2.043 178.085 176.000 0.070 0.000 0.977 111 Q CA 1.731 57.569 55.803 0.058 0.000 0.850 111 Q CB -0.081 28.681 28.738 0.040 0.000 0.901 111 Q HN 0.613 nan 8.270 nan 0.000 0.429 112 E N 1.074 121.265 120.200 -0.015 0.000 2.047 112 E HA -0.174 4.176 4.350 0.000 0.000 0.191 112 E C 2.100 178.649 176.600 -0.085 0.000 0.987 112 E CA 1.427 57.801 56.400 -0.044 0.000 0.799 112 E CB -0.386 29.277 29.700 -0.061 0.000 0.752 112 E HN 0.463 nan 8.360 nan 0.000 0.449 113 I N -0.123 120.348 120.570 -0.165 0.000 2.439 113 I HA -0.191 3.979 4.170 0.000 0.000 0.251 113 I C 2.499 178.571 176.117 -0.075 0.000 1.139 113 I CA 1.181 62.393 61.300 -0.147 0.000 1.438 113 I CB -0.971 36.906 38.000 -0.205 0.000 1.085 113 I HN 0.044 nan 8.210 nan 0.000 0.427 114 Y N 3.006 123.243 120.300 -0.105 0.000 2.128 114 Y HA -0.274 4.277 4.550 0.001 0.000 0.284 114 Y C 2.193 178.062 175.900 -0.051 0.000 1.154 114 Y CA 2.285 60.345 58.100 -0.067 0.000 1.149 114 Y CB -0.709 37.718 38.460 -0.055 0.000 0.976 114 Y HN 0.214 nan 8.280 nan 0.000 0.505 115 N N -0.733 117.837 118.700 -0.216 0.000 2.216 115 N HA -0.133 4.607 4.740 0.000 0.000 0.183 115 N C 1.804 177.198 175.510 -0.193 0.000 1.017 115 N CA 1.217 54.131 53.050 -0.228 0.000 0.861 115 N CB -0.084 38.385 38.487 -0.030 0.000 0.986 115 N HN 0.374 nan 8.380 nan 0.000 0.428 116 S N 0.582 116.198 115.700 -0.140 0.000 2.387 116 S HA -0.038 4.432 4.470 0.000 0.000 0.226 116 S C 1.475 175.996 174.600 -0.131 0.000 1.026 116 S CA 0.732 58.865 58.200 -0.111 0.000 0.972 116 S CB -0.496 62.655 63.200 -0.081 0.000 0.814 116 S HN 0.344 nan 8.310 nan 0.000 0.477 117 N N 2.025 120.627 118.700 -0.163 0.000 2.104 117 N HA -0.110 4.630 4.740 0.000 0.000 0.190 117 N C 1.533 176.931 175.510 -0.186 0.000 1.024 117 N CA 1.158 54.115 53.050 -0.155 0.000 0.853 117 N CB -0.240 38.153 38.487 -0.158 0.000 1.008 117 N HN 0.297 nan 8.380 nan 0.000 0.424 118 N N 0.975 119.500 118.700 -0.292 0.000 2.104 118 N HA -0.175 4.565 4.740 0.000 0.000 0.190 118 N C 1.776 177.199 175.510 -0.145 0.000 1.024 118 N CA 1.019 53.920 53.050 -0.249 0.000 0.853 118 N CB -0.369 37.916 38.487 -0.336 0.000 1.008 118 N HN 0.247 nan 8.380 nan 0.000 0.424 119 Q N 1.364 121.087 119.800 -0.129 0.000 2.084 119 Q HA 0.008 4.348 4.340 0.000 0.000 0.202 119 Q C 1.591 177.551 176.000 -0.067 0.000 0.978 119 Q CA 1.568 57.321 55.803 -0.082 0.000 0.844 119 Q CB -0.078 28.618 28.738 -0.070 0.000 0.898 119 Q HN 0.260 nan 8.270 nan 0.000 0.426 120 K N -0.408 119.948 120.400 -0.073 0.000 2.147 120 K HA -0.091 4.229 4.320 0.000 0.000 0.205 120 K C 2.007 178.576 176.600 -0.051 0.000 1.049 120 K CA 1.319 57.573 56.287 -0.055 0.000 0.936 120 K CB -0.141 32.326 32.500 -0.054 0.000 0.722 120 K HN 0.274 nan 8.250 nan 0.000 0.446 121 I N 0.208 120.741 120.570 -0.061 0.000 2.252 121 I HA -0.252 3.918 4.170 0.000 0.000 0.245 121 I C 2.113 178.206 176.117 -0.040 0.000 1.102 121 I CA 0.871 62.141 61.300 -0.049 0.000 1.385 121 I CB -0.149 37.816 38.000 -0.058 0.000 1.064 121 I HN -0.079 nan 8.210 nan 0.000 0.414 122 V N 1.395 121.281 119.914 -0.046 0.000 2.287 122 V HA -0.290 3.830 4.120 0.000 0.000 0.248 122 V C 2.158 178.234 176.094 -0.029 0.000 1.053 122 V CA 1.983 64.262 62.300 -0.035 0.000 1.027 122 V CB -0.863 30.938 31.823 -0.036 0.000 0.646 122 V HN 0.463 nan 8.190 nan 0.000 0.447 123 N N 0.063 118.745 118.700 -0.031 0.000 2.149 123 N HA -0.149 4.591 4.740 0.000 0.000 0.188 123 N C 1.633 177.131 175.510 -0.021 0.000 1.019 123 N CA 1.209 54.244 53.050 -0.025 0.000 0.857 123 N CB -0.540 37.933 38.487 -0.025 0.000 0.997 123 N HN 0.344 nan 8.380 nan 0.000 0.426 124 L N 1.679 122.888 121.223 -0.023 0.000 2.056 124 L HA -0.060 4.280 4.340 0.000 0.000 0.207 124 L C 1.671 178.531 176.870 -0.016 0.000 1.078 124 L CA 1.677 56.505 54.840 -0.019 0.000 0.749 124 L CB -0.530 41.517 42.059 -0.020 0.000 0.901 124 L HN 0.015 nan 8.230 nan 0.000 0.433 125 K N -0.469 119.920 120.400 -0.018 0.000 2.209 125 K HA -0.159 4.161 4.320 0.000 0.000 0.204 125 K C 1.863 178.456 176.600 -0.013 0.000 1.048 125 K CA 1.518 57.796 56.287 -0.015 0.000 0.940 125 K CB -0.154 32.337 32.500 -0.015 0.000 0.729 125 K HN 0.463 nan 8.250 nan 0.000 0.451 126 E N 1.043 121.234 120.200 -0.014 0.000 2.051 126 E HA -0.170 4.180 4.350 0.000 0.000 0.192 126 E C 1.854 178.448 176.600 -0.010 0.000 0.991 126 E CA 1.071 57.464 56.400 -0.012 0.000 0.799 126 E CB 0.020 29.713 29.700 -0.012 0.000 0.748 126 E HN 0.222 nan 8.360 nan 0.000 0.449 127 K N 0.537 120.930 120.400 -0.011 0.000 2.147 127 K HA -0.106 4.214 4.320 0.000 0.000 0.205 127 K C 2.128 178.723 176.600 -0.009 0.000 1.049 127 K CA 0.822 57.103 56.287 -0.010 0.000 0.936 127 K CB 0.015 32.509 32.500 -0.010 0.000 0.722 127 K HN -0.011 nan 8.250 nan 0.000 0.446 128 V N 1.040 120.948 119.914 -0.009 0.000 2.515 128 V HA -0.217 3.903 4.120 0.000 0.000 0.250 128 V C 2.232 178.321 176.094 -0.007 0.000 1.058 128 V CA 1.896 64.191 62.300 -0.008 0.000 1.064 128 V CB -0.419 31.399 31.823 -0.008 0.000 0.675 128 V HN 0.339 nan 8.190 nan 0.000 0.461 129 A N -0.884 121.931 122.820 -0.007 0.000 1.969 129 A HA -0.257 4.063 4.320 0.000 0.000 0.218 129 A C 2.154 179.734 177.584 -0.006 0.000 1.169 129 A CA 1.702 53.735 52.037 -0.006 0.000 0.635 129 A CB -0.361 18.635 19.000 -0.007 0.000 0.810 129 A HN 0.619 nan 8.150 nan 0.000 0.445 130 Q N -1.183 118.613 119.800 -0.006 0.000 2.123 130 Q HA -0.055 4.285 4.340 0.000 0.000 0.199 130 Q C 2.042 178.039 176.000 -0.006 0.000 0.966 130 Q CA 1.198 56.998 55.803 -0.006 0.000 0.845 130 Q CB -0.252 28.483 28.738 -0.006 0.000 0.907 130 Q HN 0.613 nan 8.270 nan 0.000 0.439 131 L N 1.240 122.459 121.223 -0.006 0.000 2.046 131 L HA -0.188 4.152 4.340 0.000 0.000 0.208 131 L C 2.223 179.090 176.870 -0.005 0.000 1.077 131 L CA 1.855 56.692 54.840 -0.005 0.000 0.747 131 L CB -0.385 41.671 42.059 -0.005 0.000 0.896 131 L HN 0.205 nan 8.230 nan 0.000 0.432 132 E N -0.250 119.947 120.200 -0.005 0.000 2.118 132 E HA -0.272 4.078 4.350 0.000 0.000 0.195 132 E C 2.007 178.605 176.600 -0.004 0.000 0.992 132 E CA 1.234 57.631 56.400 -0.004 0.000 0.804 132 E CB -0.192 29.505 29.700 -0.004 0.000 0.741 132 E HN 0.634 nan 8.360 nan 0.000 0.458 133 A N 0.708 123.526 122.820 -0.004 0.000 2.019 133 A HA -0.153 4.167 4.320 0.000 0.000 0.219 133 A C 1.994 179.575 177.584 -0.004 0.000 1.164 133 A CA 1.094 53.128 52.037 -0.004 0.000 0.644 133 A CB -0.186 18.811 19.000 -0.004 0.000 0.805 133 A HN 0.271 nan 8.150 nan 0.000 0.449 134 Q N -1.324 118.474 119.800 -0.004 0.000 2.424 134 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 134 Q C 0.816 176.814 176.000 -0.004 0.000 0.933 134 Q CA 0.553 56.353 55.803 -0.004 0.000 0.929 134 Q CB -0.177 28.558 28.738 -0.004 0.000 1.037 134 Q HN 0.660 nan 8.270 nan 0.000 0.511 135 C N 1.560 120.857 119.300 -0.004 0.000 2.470 135 C HA 0.257 4.717 4.460 0.000 0.000 0.311 135 C C 1.605 176.592 174.990 -0.004 0.000 1.387 135 C CA -0.469 58.547 59.018 -0.004 0.000 1.783 135 C CB -0.349 27.389 27.740 -0.004 0.000 2.416 135 C HN 0.328 nan 8.230 nan 0.000 0.558 136 Q N 0.371 120.168 119.800 -0.004 0.000 2.349 136 Q HA 0.162 4.502 4.340 0.000 0.000 0.209 136 Q C 0.811 176.809 176.000 -0.004 0.000 0.920 136 Q CA 0.642 56.443 55.803 -0.004 0.000 0.901 136 Q CB 0.176 28.912 28.738 -0.004 0.000 1.021 136 Q HN 0.610 nan 8.270 nan 0.000 0.519 137 E N 2.363 122.561 120.200 -0.004 0.000 2.390 137 E HA 0.205 4.556 4.350 0.000 0.000 0.261 137 E C -1.859 174.738 176.600 -0.005 0.000 1.076 137 E CA -1.312 55.085 56.400 -0.005 0.000 0.905 137 E CB 0.281 29.978 29.700 -0.006 0.000 0.984 137 E HN 0.107 nan 8.360 nan 0.000 0.427 138 P HA 0.210 nan 4.420 nan 0.000 0.278 138 P C -0.442 176.854 177.300 -0.006 0.000 1.258 138 P CA -0.569 62.528 63.100 -0.005 0.000 0.811 138 P CB 0.506 32.204 31.700 -0.004 0.000 1.063 139 C N 1.020 120.316 119.300 -0.006 0.000 2.665 139 C HA 0.120 4.580 4.460 0.000 0.000 0.416 139 C C 0.958 175.942 174.990 -0.010 0.000 1.305 139 C CA 0.083 59.096 59.018 -0.008 0.000 1.903 139 C CB -1.077 26.659 27.740 -0.008 0.000 2.704 139 C HN 0.430 nan 8.230 nan 0.000 0.629 140 K N 2.249 122.643 120.400 -0.011 0.000 2.297 140 K HA 0.184 4.504 4.320 0.000 0.000 0.286 140 K C -0.268 176.323 176.600 -0.016 0.000 1.053 140 K CA 0.076 56.354 56.287 -0.014 0.000 0.940 140 K CB 0.226 32.717 32.500 -0.014 0.000 1.019 140 K HN 0.633 nan 8.250 nan 0.000 0.475 141 D N 2.194 122.583 120.400 -0.019 0.000 2.277 141 D HA 0.023 4.663 4.640 0.000 0.000 0.249 141 D C 0.633 176.916 176.300 -0.029 0.000 1.134 141 D CA 0.035 54.022 54.000 -0.022 0.000 0.863 141 D CB 1.282 42.069 40.800 -0.021 0.000 1.143 141 D HN 0.687 nan 8.370 nan 0.000 0.458 142 T N 0.257 114.795 114.554 -0.028 0.000 2.951 142 T HA -0.067 4.283 4.350 0.000 0.000 0.268 142 T C 1.200 175.873 174.700 -0.044 0.000 1.073 142 T CA 0.339 62.419 62.100 -0.033 0.000 1.134 142 T CB -0.154 68.699 68.868 -0.026 0.000 0.884 142 T HN 0.190 nan 8.240 nan 0.000 0.479 143 V N 1.146 121.034 119.914 -0.043 0.000 2.546 143 V HA 0.557 4.677 4.120 0.000 0.000 0.284 143 V C -1.001 175.045 176.094 -0.080 0.000 1.050 143 V CA -0.672 61.593 62.300 -0.058 0.000 0.981 143 V CB 1.037 32.834 31.823 -0.044 0.000 0.990 143 V HN 0.567 nan 8.190 nan 0.000 0.474 144 Q N 4.912 124.635 119.800 -0.127 0.000 2.421 144 Q HA 0.637 4.977 4.340 0.000 0.000 0.280 144 Q C -1.405 174.438 176.000 -0.261 0.000 1.085 144 Q CA -0.715 54.986 55.803 -0.170 0.000 0.807 144 Q CB 3.047 31.674 28.738 -0.185 0.000 1.405 144 Q HN 0.819 nan 8.270 nan 0.000 0.419 145 I N 1.259 121.679 120.570 -0.250 0.000 2.404 145 I HA 0.302 4.472 4.170 0.000 0.000 0.293 145 I C -0.468 175.453 176.117 -0.327 0.000 0.992 145 I CA -0.693 60.427 61.300 -0.299 0.000 1.149 145 I CB 1.172 39.045 38.000 -0.213 0.000 1.315 145 I HN 0.550 nan 8.210 nan 0.000 0.446 146 H N 3.186 122.018 119.070 -0.396 0.000 2.771 146 H HA 0.050 4.606 4.556 0.000 0.000 0.364 146 H C 0.029 175.277 175.328 -0.134 0.000 1.133 146 H CA 0.176 56.015 56.048 -0.348 0.000 1.423 146 H CB 0.691 29.998 29.762 -0.759 0.000 1.425 146 H HN 0.570 nan 8.280 nan 0.000 0.606 147 D N 1.079 121.538 120.400 0.099 0.000 2.289 147 D HA 0.033 4.673 4.640 0.000 0.000 0.207 147 D C 0.165 176.563 176.300 0.163 0.000 0.966 147 D CA 0.318 54.391 54.000 0.121 0.000 0.868 147 D CB 0.195 41.043 40.800 0.081 0.000 0.943 147 D HN 0.382 nan 8.370 nan 0.000 0.514 148 I N 1.405 122.103 120.570 0.213 0.000 2.754 148 I HA 0.056 4.226 4.170 0.000 0.000 0.285 148 I C 0.404 176.646 176.117 0.207 0.000 1.166 148 I CA 0.399 61.810 61.300 0.185 0.000 1.417 148 I CB 0.687 38.787 38.000 0.168 0.000 1.382 148 I HN -0.016 nan 8.210 nan 0.000 0.588 149 T N 2.383 117.002 114.554 0.109 0.000 2.887 149 T HA 0.874 5.224 4.350 0.000 0.000 0.292 149 T C -0.153 174.549 174.700 0.003 0.000 1.087 149 T CA -0.788 61.359 62.100 0.078 0.000 1.009 149 T CB 2.123 71.037 68.868 0.077 0.000 1.203 149 T HN 0.961 nan 8.240 nan 0.000 0.518 150 G N -0.103 108.682 108.800 -0.025 0.000 2.320 150 G HA2 0.387 4.347 3.960 0.000 0.000 0.296 150 G HA3 0.387 4.347 3.960 0.000 0.000 0.296 150 G C -0.420 174.441 174.900 -0.064 0.000 1.306 150 G CA -0.831 44.240 45.100 -0.048 0.000 0.836 150 G HN 0.542 nan 8.290 nan 0.000 0.517 151 K N -0.318 120.050 120.400 -0.054 0.000 2.217 151 K HA 0.191 4.511 4.320 0.000 0.000 0.202 151 K C 0.266 176.839 176.600 -0.045 0.000 1.051 151 K CA 1.807 58.065 56.287 -0.049 0.000 0.952 151 K CB 0.020 32.508 32.500 -0.019 0.000 0.736 151 K HN 0.696 nan 8.250 nan 0.000 0.453 152 D N -3.585 116.793 120.400 -0.037 0.000 2.713 152 D HA 0.072 4.712 4.640 0.000 0.000 0.306 152 D C 0.144 176.408 176.300 -0.059 0.000 1.299 152 D CA -0.779 53.217 54.000 -0.007 0.000 0.823 152 D CB 0.128 40.988 40.800 0.100 0.000 1.353 152 D HN -0.201 nan 8.370 nan 0.000 0.447 153 c N -0.870 117.699 118.600 -0.052 0.000 2.422 153 c HA -0.064 4.506 4.570 0.000 0.000 0.279 153 c C 2.342 176.337 174.090 -0.157 0.000 1.305 153 c CA 1.155 57.397 56.329 -0.145 0.000 1.757 153 c CB -0.985 41.477 42.510 -0.080 0.000 1.962 153 c HN 0.642 nan 8.230 nan 0.000 0.499 154 Q N 1.571 121.306 119.800 -0.109 0.000 2.079 154 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 154 Q C 1.708 177.632 176.000 -0.128 0.000 0.974 154 Q CA 1.971 57.686 55.803 -0.146 0.000 0.840 154 Q CB -0.588 28.048 28.738 -0.171 0.000 0.898 154 Q HN 0.621 nan 8.270 nan 0.000 0.430 155 D N -0.637 119.705 120.400 -0.096 0.000 2.182 155 D HA -0.131 4.509 4.640 0.000 0.000 0.201 155 D C 1.638 177.870 176.300 -0.112 0.000 0.986 155 D CA 1.084 55.033 54.000 -0.086 0.000 0.847 155 D CB -0.077 40.687 40.800 -0.060 0.000 0.942 155 D HN 0.417 nan 8.370 nan 0.000 0.467 156 I N 0.075 120.547 120.570 -0.163 0.000 2.286 156 I HA -0.146 4.024 4.170 0.000 0.000 0.245 156 I C 2.384 178.372 176.117 -0.216 0.000 1.104 156 I CA 0.906 62.072 61.300 -0.222 0.000 1.397 156 I CB -0.348 37.402 38.000 -0.416 0.000 1.072 156 I HN 0.009 nan 8.210 nan 0.000 0.417 157 A N 0.920 123.611 122.820 -0.215 0.000 2.015 157 A HA -0.146 4.174 4.320 0.000 0.000 0.219 157 A C 1.860 179.370 177.584 -0.124 0.000 1.163 157 A CA 1.455 53.387 52.037 -0.175 0.000 0.646 157 A CB -0.472 18.429 19.000 -0.166 0.000 0.806 157 A HN 0.410 nan 8.150 nan 0.000 0.448 158 N N -0.262 118.370 118.700 -0.113 0.000 2.424 158 N HA 0.006 4.747 4.740 0.000 0.000 0.178 158 N C 1.065 176.533 175.510 -0.071 0.000 1.060 158 N CA 0.643 53.641 53.050 -0.087 0.000 0.901 158 N CB -0.022 38.417 38.487 -0.080 0.000 0.979 158 N HN 0.517 nan 8.380 nan 0.000 0.451 159 K N -0.266 120.089 120.400 -0.075 0.000 2.444 159 K HA 0.167 4.488 4.320 0.000 0.000 0.193 159 K C 0.688 177.261 176.600 -0.046 0.000 1.024 159 K CA 0.384 56.639 56.287 -0.054 0.000 1.077 159 K CB 0.641 33.112 32.500 -0.049 0.000 0.833 159 K HN 0.211 nan 8.250 nan 0.000 0.517 160 G N 0.819 109.584 108.800 -0.057 0.000 2.255 160 G HA2 -0.211 3.749 3.960 0.000 0.000 0.196 160 G HA3 -0.211 3.749 3.960 0.000 0.000 0.196 160 G C 0.191 175.063 174.900 -0.047 0.000 0.998 160 G CA -0.203 44.871 45.100 -0.044 0.000 0.656 160 G HN 0.375 nan 8.290 nan 0.000 0.490 161 A N 0.088 122.866 122.820 -0.071 0.000 2.540 161 A HA 0.631 4.951 4.320 0.000 0.000 0.239 161 A C 1.143 178.682 177.584 -0.075 0.000 1.061 161 A CA 1.491 53.486 52.037 -0.069 0.000 0.758 161 A CB 0.475 19.384 19.000 -0.151 0.000 0.991 161 A HN 0.264 nan 8.150 nan 0.000 0.502 162 K N 0.128 120.502 120.400 -0.043 0.000 2.365 162 K HA 0.101 4.421 4.320 0.000 0.000 0.195 162 K C 0.347 176.929 176.600 -0.029 0.000 1.079 162 K CA 0.899 57.165 56.287 -0.034 0.000 0.979 162 K CB 0.377 32.870 32.500 -0.013 0.000 0.929 162 K HN 0.844 nan 8.250 nan 0.000 0.523 163 Q N 0.488 120.268 119.800 -0.033 0.000 2.243 163 Q HA 0.331 4.671 4.340 0.000 0.000 0.252 163 Q C -0.487 175.496 176.000 -0.029 0.000 0.909 163 Q CA -0.381 55.411 55.803 -0.018 0.000 0.922 163 Q CB 1.779 30.534 28.738 0.028 0.000 1.215 163 Q HN -0.097 nan 8.270 nan 0.000 0.427 164 S N 0.753 116.446 115.700 -0.011 0.000 2.563 164 S HA 0.487 4.957 4.470 0.000 0.000 0.284 164 S C 0.377 174.948 174.600 -0.047 0.000 1.331 164 S CA 0.630 58.787 58.200 -0.071 0.000 1.047 164 S CB 0.457 63.649 63.200 -0.013 0.000 0.859 164 S HN 0.843 nan 8.310 nan 0.000 0.514 165 G N 1.302 109.950 108.800 -0.254 0.000 2.320 165 G HA2 0.088 4.048 3.960 0.000 0.000 0.274 165 G HA3 0.088 4.048 3.960 0.000 0.000 0.274 165 G C -1.734 173.116 174.900 -0.082 0.000 1.324 165 G CA -1.122 43.930 45.100 -0.081 0.000 0.957 165 G HN 0.640 nan 8.290 nan 0.000 0.481 166 L N 0.629 121.820 121.223 -0.053 0.000 2.290 166 L HA 0.657 4.997 4.340 0.000 0.000 0.284 166 L C -0.709 175.978 176.870 -0.305 0.000 1.078 166 L CA -0.319 54.451 54.840 -0.117 0.000 0.815 166 L CB 0.556 42.520 42.059 -0.160 0.000 1.162 166 L HN 0.541 nan 8.230 nan 0.000 0.435 167 Y N 1.530 121.737 120.300 -0.155 0.000 2.571 167 Y HA 0.434 4.984 4.550 0.000 0.000 0.341 167 Y C -0.338 175.384 175.900 -0.297 0.000 1.076 167 Y CA -0.761 57.241 58.100 -0.164 0.000 1.029 167 Y CB 1.742 40.144 38.460 -0.096 0.000 1.308 167 Y HN 0.219 nan 8.280 nan 0.000 0.461 168 F N 3.366 123.380 119.950 0.108 0.000 2.399 168 F HA 0.558 5.085 4.527 0.000 0.000 0.342 168 F C 0.408 176.149 175.800 -0.099 0.000 1.106 168 F CA -0.727 57.264 58.000 -0.016 0.000 1.196 168 F CB 0.609 39.593 39.000 -0.027 0.000 1.163 168 F HN 0.243 nan 8.300 nan 0.000 0.547 169 I N -0.015 120.495 120.570 -0.100 0.000 3.002 169 I HA 0.644 4.814 4.170 0.000 0.000 0.310 169 I C -1.068 174.812 176.117 -0.395 0.000 1.087 169 I CA -1.116 60.037 61.300 -0.246 0.000 1.017 169 I CB 2.470 40.301 38.000 -0.281 0.000 1.226 169 I HN 0.433 nan 8.210 nan 0.000 0.443 170 K N 3.488 123.728 120.400 -0.266 0.000 2.761 170 K HA 0.478 4.798 4.320 0.000 0.000 0.257 170 K C -2.905 173.632 176.600 -0.105 0.000 1.053 170 K CA -1.318 54.842 56.287 -0.212 0.000 1.035 170 K CB 1.898 34.325 32.500 -0.121 0.000 1.267 170 K HN 0.384 nan 8.250 nan 0.000 0.505 171 P HA -0.032 nan 4.420 nan 0.000 0.270 171 P C 0.913 178.215 177.300 0.002 0.000 1.223 171 P CA -0.577 62.519 63.100 -0.007 0.000 0.785 171 P CB 0.650 32.372 31.700 0.037 0.000 0.923 172 L N 2.924 124.146 121.223 -0.001 0.000 1.963 172 L HA -0.251 4.089 4.340 0.000 0.000 0.220 172 L C 1.664 178.541 176.870 0.012 0.000 1.076 172 L CA 2.149 56.991 54.840 0.002 0.000 0.772 172 L CB -1.107 40.952 42.059 0.001 0.000 0.892 172 L HN 0.305 nan 8.230 nan 0.000 0.435 173 K N -0.009 120.399 120.400 0.012 0.000 2.555 173 K HA 0.158 4.478 4.320 0.000 0.000 0.193 173 K C 0.676 177.304 176.600 0.046 0.000 1.032 173 K CA 0.327 56.628 56.287 0.024 0.000 1.004 173 K CB -0.379 32.131 32.500 0.016 0.000 0.804 173 K HN 0.455 nan 8.250 nan 0.000 0.496 174 A N 1.495 124.352 122.820 0.062 0.000 2.388 174 A HA 0.123 4.443 4.320 0.000 0.000 0.257 174 A C 0.510 178.142 177.584 0.080 0.000 1.095 174 A CA -0.575 51.525 52.037 0.104 0.000 0.791 174 A CB 0.335 19.446 19.000 0.186 0.000 1.029 174 A HN 0.111 nan 8.150 nan 0.000 0.489 175 N N 0.097 118.848 118.700 0.085 0.000 2.207 175 N HA -0.036 4.704 4.740 0.000 0.000 0.182 175 N C 0.610 176.153 175.510 0.056 0.000 1.020 175 N CA 0.982 54.068 53.050 0.060 0.000 0.858 175 N CB 0.057 38.576 38.487 0.054 0.000 0.991 175 N HN 0.835 nan 8.380 nan 0.000 0.427 176 Q N 0.659 120.513 119.800 0.089 0.000 2.423 176 Q HA 0.175 4.515 4.340 0.000 0.000 0.278 176 Q C -1.111 174.959 176.000 0.117 0.000 1.097 176 Q CA -0.747 55.100 55.803 0.073 0.000 0.809 176 Q CB 1.990 30.768 28.738 0.066 0.000 1.391 176 Q HN 0.174 nan 8.270 nan 0.000 0.428 177 Q N 1.513 121.329 119.800 0.027 0.000 2.368 177 Q HA 0.487 4.827 4.340 0.000 0.000 0.237 177 Q C -1.017 175.079 176.000 0.160 0.000 0.987 177 Q CA -0.310 55.477 55.803 -0.027 0.000 0.896 177 Q CB 0.484 29.149 28.738 -0.122 0.000 1.241 177 Q HN 0.429 nan 8.270 nan 0.000 0.485 178 F N -1.607 118.475 119.950 0.220 0.000 2.631 178 F HA 0.540 5.067 4.527 0.000 0.000 0.308 178 F C -1.649 174.316 175.800 0.275 0.000 1.097 178 F CA -1.724 56.423 58.000 0.245 0.000 0.952 178 F CB 0.782 39.840 39.000 0.096 0.000 1.307 178 F HN 0.472 nan 8.300 nan 0.000 0.450 179 L N 3.572 124.994 121.223 0.332 0.000 2.349 179 L HA 0.754 5.094 4.340 0.000 0.000 0.275 179 L C -0.292 176.612 176.870 0.056 0.000 1.115 179 L CA -0.290 54.507 54.840 -0.072 0.000 0.820 179 L CB 1.262 43.186 42.059 -0.225 0.000 1.135 179 L HN 0.778 nan 8.230 nan 0.000 0.445 180 V N 2.139 122.047 119.914 -0.009 0.000 3.181 180 V HA 0.498 4.618 4.120 0.000 0.000 0.308 180 V C -1.403 174.726 176.094 0.059 0.000 1.214 180 V CA -1.085 61.249 62.300 0.058 0.000 1.053 180 V CB 1.500 33.413 31.823 0.151 0.000 1.069 180 V HN 0.642 nan 8.190 nan 0.000 0.441 181 Y N 1.212 121.489 120.300 -0.037 0.000 2.335 181 Y HA 0.705 5.255 4.550 0.000 0.000 0.339 181 Y C -0.132 175.842 175.900 0.123 0.000 0.987 181 Y CA -0.517 57.602 58.100 0.030 0.000 1.140 181 Y CB 0.927 39.383 38.460 -0.006 0.000 1.173 181 Y HN 0.940 nan 8.280 nan 0.000 0.486 182 c N 6.172 124.584 118.600 -0.314 0.000 2.319 182 c HA 0.298 4.868 4.570 0.000 0.000 0.335 182 c C -0.016 173.861 174.090 -0.357 0.000 1.274 182 c CA -0.759 55.443 56.329 -0.212 0.000 1.806 182 c CB 0.265 42.626 42.510 -0.248 0.000 2.329 182 c HN 0.848 nan 8.230 nan 0.000 0.524 183 E N 3.625 123.808 120.200 -0.028 0.000 2.055 183 E HA 0.495 4.845 4.350 0.000 0.000 0.274 183 E C -0.989 175.676 176.600 0.108 0.000 0.949 183 E CA -0.184 56.257 56.400 0.069 0.000 0.775 183 E CB 0.445 30.271 29.700 0.210 0.000 1.097 183 E HN 0.629 nan 8.360 nan 0.000 0.404 184 I N 4.318 124.903 120.570 0.026 0.000 2.412 184 I HA 0.221 4.391 4.170 0.000 0.000 0.296 184 I C 0.059 176.209 176.117 0.055 0.000 0.987 184 I CA -0.952 60.362 61.300 0.023 0.000 1.180 184 I CB 1.320 39.284 38.000 -0.060 0.000 1.340 184 I HN 0.574 nan 8.210 nan 0.000 0.455 185 D N 4.013 124.455 120.400 0.071 0.000 2.440 185 D HA 0.242 4.882 4.640 0.000 0.000 0.258 185 D C 1.125 177.438 176.300 0.021 0.000 1.092 185 D CA -0.760 53.276 54.000 0.061 0.000 1.016 185 D CB 1.252 42.113 40.800 0.102 0.000 1.141 185 D HN 0.561 nan 8.370 nan 0.000 0.552 186 G N -0.877 107.933 108.800 0.017 0.000 2.448 186 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 186 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 186 G C 1.140 176.036 174.900 -0.006 0.000 1.127 186 G CA 1.011 46.113 45.100 0.003 0.000 0.766 186 G HN 0.592 nan 8.290 nan 0.000 0.552 187 S N -0.113 115.585 115.700 -0.002 0.000 2.803 187 S HA 0.379 4.849 4.470 0.000 0.000 0.228 187 S C 1.801 176.378 174.600 -0.039 0.000 0.953 187 S CA 0.813 59.002 58.200 -0.018 0.000 0.983 187 S CB -0.581 62.612 63.200 -0.013 0.000 0.784 187 S HN 1.461 nan 8.310 nan 0.000 0.498 188 G N 1.196 109.971 108.800 -0.042 0.000 2.189 188 G HA2 -0.305 3.655 3.960 0.000 0.000 0.267 188 G HA3 -0.305 3.655 3.960 0.000 0.000 0.267 188 G C -0.126 174.713 174.900 -0.101 0.000 0.975 188 G CA 0.251 45.310 45.100 -0.068 0.000 0.644 188 G HN 0.670 nan 8.290 nan 0.000 0.537 189 N N 0.812 119.451 118.700 -0.102 0.000 2.470 189 N HA 0.472 5.212 4.740 0.000 0.000 0.268 189 N C 0.483 175.890 175.510 -0.172 0.000 1.136 189 N CA 0.400 53.334 53.050 -0.193 0.000 0.961 189 N CB 0.867 39.227 38.487 -0.211 0.000 1.067 189 N HN 0.354 nan 8.380 nan 0.000 0.468 190 G N 2.323 110.976 108.800 -0.245 0.000 2.522 190 G HA2 0.306 4.266 3.960 0.000 0.000 0.318 190 G HA3 0.306 4.266 3.960 0.000 0.000 0.318 190 G C -1.195 173.618 174.900 -0.145 0.000 1.192 190 G CA -0.551 44.455 45.100 -0.155 0.000 0.988 190 G HN 0.517 nan 8.290 nan 0.000 0.480 191 W N 1.537 122.813 121.300 -0.040 0.000 2.351 191 W HA 0.498 5.158 4.660 0.000 0.000 0.311 191 W C 0.728 177.275 176.519 0.047 0.000 1.168 191 W CA -0.606 56.746 57.345 0.011 0.000 1.200 191 W CB 1.969 31.438 29.460 0.014 0.000 1.221 191 W HN 0.434 nan 8.180 nan 0.000 0.519 192 T N 2.356 117.115 114.554 0.342 0.000 2.743 192 T HA 0.493 4.843 4.350 0.000 0.000 0.292 192 T C -0.702 174.208 174.700 0.350 0.000 0.972 192 T CA -0.592 61.686 62.100 0.296 0.000 0.967 192 T CB 0.217 69.229 68.868 0.240 0.000 0.926 192 T HN 0.186 nan 8.240 nan 0.000 0.459 193 V N 7.634 127.759 119.914 0.352 0.000 2.488 193 V HA 0.333 4.453 4.120 0.000 0.000 0.277 193 V C 0.710 177.024 176.094 0.367 0.000 1.046 193 V CA -0.359 62.121 62.300 0.300 0.000 0.986 193 V CB 0.188 32.254 31.823 0.405 0.000 0.989 193 V HN 0.983 nan 8.190 nan 0.000 0.475 194 F N 1.370 121.387 119.950 0.113 0.000 2.728 194 F HA 0.510 5.037 4.527 0.000 0.000 0.314 194 F C 0.360 176.005 175.800 -0.258 0.000 1.094 194 F CA -0.173 57.820 58.000 -0.011 0.000 1.217 194 F CB 0.384 39.273 39.000 -0.185 0.000 1.056 194 F HN 0.431 nan 8.300 nan 0.000 0.577 195 Q N 1.912 121.410 119.800 -0.504 0.000 2.320 195 Q HA 0.432 4.772 4.340 0.000 0.000 0.272 195 Q C -2.017 173.625 176.000 -0.597 0.000 1.023 195 Q CA -0.453 55.080 55.803 -0.451 0.000 0.855 195 Q CB 2.748 31.472 28.738 -0.022 0.000 1.367 195 Q HN 0.285 nan 8.270 nan 0.000 0.406 196 K N 2.388 122.401 120.400 -0.645 0.000 2.553 196 K HA 0.512 4.832 4.320 0.000 0.000 0.250 196 K C -1.598 174.865 176.600 -0.229 0.000 0.953 196 K CA -0.438 55.575 56.287 -0.456 0.000 0.800 196 K CB 1.139 33.289 32.500 -0.584 0.000 1.243 196 K HN 0.396 nan 8.250 nan 0.000 0.435 197 R N 4.160 124.549 120.500 -0.185 0.000 2.534 197 R HA 0.503 4.843 4.340 0.000 0.000 0.301 197 R C -0.260 175.989 176.300 -0.086 0.000 0.961 197 R CA -0.732 55.288 56.100 -0.133 0.000 0.871 197 R CB 1.073 31.292 30.300 -0.136 0.000 1.170 197 R HN 0.656 nan 8.270 nan 0.000 0.446 198 L N -1.105 120.063 121.223 -0.093 0.000 3.712 198 L HA 0.365 4.705 4.340 0.000 0.000 0.357 198 L C 0.394 177.167 176.870 -0.161 0.000 1.071 198 L CA 0.232 55.014 54.840 -0.096 0.000 1.346 198 L CB -0.045 41.953 42.059 -0.101 0.000 1.923 198 L HN 0.513 nan 8.230 nan 0.000 0.621 199 D N -0.833 119.348 120.400 -0.364 0.000 2.480 199 D HA 0.342 4.982 4.640 0.000 0.000 0.276 199 D C 1.429 177.166 176.300 -0.938 0.000 1.294 199 D CA 0.483 54.194 54.000 -0.480 0.000 0.829 199 D CB 0.207 40.881 40.800 -0.210 0.000 1.242 199 D HN 0.352 nan 8.370 nan 0.000 0.513 200 G N 0.683 108.738 108.800 -1.242 0.000 2.162 200 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 200 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 200 G C 1.288 176.027 174.900 -0.268 0.000 0.976 200 G CA 1.025 45.624 45.100 -0.835 0.000 0.655 200 G HN 0.741 nan 8.290 nan 0.000 0.533 201 S N -1.473 114.124 115.700 -0.172 0.000 2.402 201 S HA 0.239 4.709 4.470 0.000 0.000 0.229 201 S C 1.142 175.762 174.600 0.033 0.000 1.021 201 S CA 1.130 59.300 58.200 -0.049 0.000 0.974 201 S CB 0.234 63.417 63.200 -0.029 0.000 0.800 201 S HN 0.865 nan 8.310 nan 0.000 0.484 202 V N 2.860 122.843 119.914 0.115 0.000 2.539 202 V HA 0.376 4.496 4.120 0.000 0.000 0.292 202 V C -0.244 175.982 176.094 0.220 0.000 1.045 202 V CA -0.849 61.560 62.300 0.182 0.000 0.945 202 V CB 1.443 33.429 31.823 0.272 0.000 0.993 202 V HN 0.331 nan 8.190 nan 0.000 0.464 203 D N 2.285 122.740 120.400 0.092 0.000 2.295 203 D HA 0.238 4.878 4.640 0.000 0.000 0.248 203 D C 0.002 176.291 176.300 -0.019 0.000 1.154 203 D CA -0.005 54.035 54.000 0.066 0.000 0.857 203 D CB 0.741 41.531 40.800 -0.018 0.000 1.117 203 D HN 0.344 nan 8.370 nan 0.000 0.468 204 F N 2.215 122.144 119.950 -0.035 0.000 2.660 204 F HA 0.193 4.720 4.527 0.000 0.000 0.302 204 F C 1.315 177.122 175.800 0.012 0.000 1.103 204 F CA -0.186 57.816 58.000 0.004 0.000 1.340 204 F CB 0.158 39.266 39.000 0.179 0.000 1.048 204 F HN 0.269 nan 8.300 nan 0.000 0.551 205 K N 2.107 122.547 120.400 0.066 0.000 2.180 205 K HA 0.156 4.476 4.320 0.000 0.000 0.250 205 K C -0.234 176.401 176.600 0.057 0.000 1.135 205 K CA -0.071 56.286 56.287 0.116 0.000 1.037 205 K CB -0.069 32.472 32.500 0.069 0.000 1.624 205 K HN -0.098 nan 8.250 nan 0.000 0.382 206 K N 1.535 121.988 120.400 0.089 0.000 2.313 206 K HA 0.243 4.563 4.320 0.000 0.000 0.235 206 K C -0.051 176.727 176.600 0.297 0.000 1.035 206 K CA -0.933 55.327 56.287 -0.045 0.000 0.868 206 K CB 1.178 33.203 32.500 -0.792 0.000 1.232 206 K HN 0.605 nan 8.250 nan 0.000 0.459 207 N N -1.135 117.690 118.700 0.209 0.000 2.476 207 N HA 0.058 4.799 4.740 0.000 0.000 0.287 207 N C 0.921 176.547 175.510 0.193 0.000 1.262 207 N CA -0.577 52.537 53.050 0.105 0.000 0.980 207 N CB 0.203 38.730 38.487 0.066 0.000 1.163 207 N HN 0.719 nan 8.380 nan 0.000 0.592 208 W N 0.268 121.535 121.300 -0.054 0.000 2.338 208 W HA -0.095 4.565 4.660 0.000 0.000 0.304 208 W C 1.227 177.807 176.519 0.101 0.000 1.212 208 W CA 1.045 58.419 57.345 0.048 0.000 1.264 208 W CB -0.124 29.320 29.460 -0.026 0.000 1.142 208 W HN 0.492 nan 8.180 nan 0.000 0.512 209 I N 0.821 121.468 120.570 0.127 0.000 2.315 209 I HA -0.330 3.840 4.170 0.000 0.000 0.248 209 I C 2.480 178.591 176.117 -0.010 0.000 1.117 209 I CA 1.428 62.750 61.300 0.036 0.000 1.404 209 I CB -0.471 37.585 38.000 0.095 0.000 1.071 209 I HN 0.031 nan 8.210 nan 0.000 0.419 210 Q N -0.635 119.175 119.800 0.017 0.000 2.172 210 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 210 Q C 1.898 177.933 176.000 0.058 0.000 0.964 210 Q CA 1.295 57.105 55.803 0.010 0.000 0.855 210 Q CB -0.084 28.599 28.738 -0.091 0.000 0.918 210 Q HN 0.476 nan 8.270 nan 0.000 0.444 211 Y N 1.070 121.372 120.300 0.004 0.000 2.395 211 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 211 Y C 2.288 178.049 175.900 -0.230 0.000 1.123 211 Y CA 1.037 59.094 58.100 -0.072 0.000 1.227 211 Y CB 0.165 38.503 38.460 -0.203 0.000 1.012 211 Y HN -0.003 nan 8.280 nan 0.000 0.552 212 K N 0.233 120.472 120.400 -0.269 0.000 2.001 212 K HA -0.152 4.168 4.320 0.000 0.000 0.208 212 K C 1.657 178.116 176.600 -0.235 0.000 1.048 212 K CA 1.718 57.762 56.287 -0.405 0.000 0.932 212 K CB 0.047 32.338 32.500 -0.347 0.000 0.715 212 K HN 0.103 nan 8.250 nan 0.000 0.437 213 E N -0.008 120.119 120.200 -0.123 0.000 2.170 213 E HA 0.089 4.439 4.350 0.000 0.000 0.191 213 E C 0.674 177.224 176.600 -0.084 0.000 0.981 213 E CA 0.920 57.262 56.400 -0.097 0.000 0.830 213 E CB 0.406 30.079 29.700 -0.045 0.000 0.775 213 E HN 0.528 nan 8.360 nan 0.000 0.470 214 G N 1.002 109.803 108.800 0.003 0.000 2.576 214 G HA2 0.092 4.052 3.960 0.000 0.000 0.686 214 G HA3 0.092 4.052 3.960 0.000 0.000 0.686 214 G C -0.704 174.215 174.900 0.032 0.000 1.242 214 G CA -0.488 44.595 45.100 -0.027 0.000 0.819 214 G HN 0.139 nan 8.290 nan 0.000 0.655 215 F N -0.752 119.162 119.950 -0.061 0.000 2.789 215 F HA 0.946 5.473 4.527 0.000 0.000 0.319 215 F C 0.819 176.545 175.800 -0.125 0.000 1.168 215 F CA -0.284 57.620 58.000 -0.160 0.000 0.934 215 F CB 0.934 39.770 39.000 -0.273 0.000 1.375 215 F HN 2.511 nan 8.300 nan 0.000 0.480 216 G N 0.517 109.367 108.800 0.083 0.000 2.725 216 G HA2 0.126 4.086 3.960 0.000 0.000 0.220 216 G HA3 0.126 4.086 3.960 0.000 0.000 0.220 216 G C -1.854 172.904 174.900 -0.236 0.000 1.357 216 G CA -0.370 44.757 45.100 0.044 0.000 0.866 216 G HN 1.256 nan 8.290 nan 0.000 0.548 217 H N -1.414 117.719 119.070 0.104 0.000 2.622 217 H HA 0.706 5.262 4.556 0.000 0.000 0.363 217 H C 0.298 175.582 175.328 -0.072 0.000 1.151 217 H CA -0.717 55.339 56.048 0.014 0.000 1.184 217 H CB 1.508 31.282 29.762 0.019 0.000 1.643 217 H HN 0.547 nan 8.280 nan 0.000 0.531 218 L N 2.051 123.230 121.223 -0.074 0.000 2.307 218 L HA 0.549 4.890 4.340 0.000 0.000 0.282 218 L C -0.226 176.622 176.870 -0.038 0.000 1.051 218 L CA -0.543 54.184 54.840 -0.190 0.000 0.804 218 L CB 1.183 43.090 42.059 -0.254 0.000 1.197 218 L HN 0.712 nan 8.230 nan 0.000 0.431 219 S N 1.010 116.701 115.700 -0.015 0.000 2.541 219 S HA 0.508 4.978 4.470 0.000 0.000 0.280 219 S C -2.387 172.295 174.600 0.138 0.000 1.112 219 S CA -1.321 56.901 58.200 0.037 0.000 0.925 219 S CB 2.108 65.319 63.200 0.020 0.000 1.067 219 S HN 0.315 nan 8.310 nan 0.000 0.479 220 P HA -0.038 nan 4.420 nan 0.000 0.220 220 P C 1.305 178.744 177.300 0.231 0.000 1.148 220 P CA 1.368 64.558 63.100 0.149 0.000 0.803 220 P CB -0.385 31.328 31.700 0.021 0.000 0.782 221 T N -5.678 108.970 114.554 0.158 0.000 3.107 221 T HA 0.347 4.697 4.350 0.000 0.000 0.249 221 T C 1.445 176.204 174.700 0.098 0.000 1.096 221 T CA 0.343 62.520 62.100 0.128 0.000 1.012 221 T CB -0.915 67.985 68.868 0.053 0.000 0.977 221 T HN 0.221 nan 8.240 nan 0.000 0.527 222 G N 2.181 110.983 108.800 0.004 0.000 2.221 222 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 222 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 222 G C 0.458 175.264 174.900 -0.156 0.000 1.041 222 G CA 0.484 45.377 45.100 -0.346 0.000 0.807 222 G HN 1.070 nan 8.290 nan 0.000 0.502 223 T N -3.005 111.508 114.554 -0.068 0.000 3.269 223 T HA 0.587 4.937 4.350 0.000 0.000 0.269 223 T C 0.249 174.939 174.700 -0.016 0.000 0.993 223 T CA 0.481 62.557 62.100 -0.041 0.000 0.909 223 T CB 1.389 70.244 68.868 -0.023 0.000 1.115 223 T HN 0.469 nan 8.240 nan 0.000 0.543 224 T N 1.424 115.987 114.554 0.016 0.000 2.903 224 T HA 0.388 4.739 4.350 0.000 0.000 0.299 224 T C -1.245 173.556 174.700 0.169 0.000 1.093 224 T CA -0.645 61.509 62.100 0.089 0.000 1.002 224 T CB 1.901 70.832 68.868 0.104 0.000 1.127 224 T HN 0.341 nan 8.240 nan 0.000 0.488 225 E N 2.455 122.763 120.200 0.180 0.000 2.301 225 E HA 0.595 4.945 4.350 0.000 0.000 0.275 225 E C -0.810 175.998 176.600 0.345 0.000 1.030 225 E CA -0.383 56.140 56.400 0.206 0.000 0.852 225 E CB 1.043 30.874 29.700 0.218 0.000 1.060 225 E HN 0.508 nan 8.360 nan 0.000 0.401 226 F N -0.670 119.391 119.950 0.185 0.000 2.817 226 F HA 0.534 5.061 4.527 0.000 0.000 0.317 226 F C -2.003 173.825 175.800 0.046 0.000 1.168 226 F CA -1.289 56.716 58.000 0.008 0.000 0.911 226 F CB 1.281 40.244 39.000 -0.062 0.000 1.337 226 F HN 0.506 nan 8.300 nan 0.000 0.464 227 W N 4.091 125.168 121.300 -0.371 0.000 2.647 227 W HA 0.414 5.074 4.660 0.000 0.000 0.328 227 W C -0.590 175.853 176.519 -0.127 0.000 1.018 227 W CA -0.894 56.207 57.345 -0.407 0.000 1.245 227 W CB 2.234 31.027 29.460 -1.111 0.000 1.356 227 W HN 0.848 nan 8.180 nan 0.000 0.443 228 L N 5.278 126.299 121.223 -0.337 0.000 2.093 228 L HA 0.249 4.589 4.340 0.000 0.000 0.208 228 L C 0.820 177.461 176.870 -0.383 0.000 1.085 228 L CA 2.558 57.267 54.840 -0.219 0.000 0.755 228 L CB -0.582 41.430 42.059 -0.079 0.000 0.904 228 L HN 0.675 nan 8.230 nan 0.000 0.435 229 G N -1.233 107.183 108.800 -0.640 0.000 3.101 229 G HA2 -0.185 3.775 3.960 0.000 0.000 0.672 229 G HA3 -0.185 3.775 3.960 0.000 0.000 0.672 229 G C 0.004 174.642 174.900 -0.437 0.000 1.331 229 G CA -0.056 44.845 45.100 -0.331 0.000 0.925 229 G HN 0.256 nan 8.290 nan 0.000 0.596 230 N N 0.041 118.497 118.700 -0.407 0.000 2.205 230 N HA -0.136 4.604 4.740 0.000 0.000 0.186 230 N C 1.965 177.017 175.510 -0.763 0.000 1.015 230 N CA 1.363 53.942 53.050 -0.785 0.000 0.862 230 N CB 0.058 37.616 38.487 -1.548 0.000 0.986 230 N HN 0.579 nan 8.380 nan 0.000 0.429 231 E N 1.664 121.520 120.200 -0.573 0.000 2.077 231 E HA -0.130 4.220 4.350 0.000 0.000 0.193 231 E C 1.453 177.939 176.600 -0.191 0.000 0.989 231 E CA 1.438 57.702 56.400 -0.226 0.000 0.800 231 E CB 0.106 29.733 29.700 -0.120 0.000 0.746 231 E HN 0.235 nan 8.360 nan 0.000 0.452 232 K N -0.200 119.973 120.400 -0.378 0.000 2.057 232 K HA -0.063 4.257 4.320 0.000 0.000 0.207 232 K C 2.243 178.683 176.600 -0.266 0.000 1.049 232 K CA 1.520 57.519 56.287 -0.481 0.000 0.931 232 K CB -0.214 31.811 32.500 -0.791 0.000 0.714 232 K HN 0.207 nan 8.250 nan 0.000 0.440 233 I N 0.206 120.588 120.570 -0.312 0.000 2.252 233 I HA -0.271 3.900 4.170 0.000 0.000 0.245 233 I C 2.540 178.556 176.117 -0.168 0.000 1.102 233 I CA 1.310 62.428 61.300 -0.304 0.000 1.385 233 I CB -0.421 37.264 38.000 -0.525 0.000 1.064 233 I HN 0.241 nan 8.210 nan 0.000 0.414 234 H N 1.599 120.557 119.070 -0.187 0.000 2.319 234 H HA -0.160 4.396 4.556 0.000 0.000 0.299 234 H C 2.082 177.366 175.328 -0.073 0.000 1.092 234 H CA 1.891 57.888 56.048 -0.085 0.000 1.302 234 H CB -0.251 29.539 29.762 0.048 0.000 1.373 234 H HN 0.193 nan 8.280 nan 0.000 0.497 235 L N -0.453 120.590 121.223 -0.300 0.000 2.056 235 L HA -0.105 4.235 4.340 0.000 0.000 0.207 235 L C 2.557 179.309 176.870 -0.196 0.000 1.078 235 L CA 1.256 55.937 54.840 -0.266 0.000 0.749 235 L CB -0.296 41.750 42.059 -0.021 0.000 0.901 235 L HN 0.322 nan 8.230 nan 0.000 0.433 236 I N -0.522 119.965 120.570 -0.138 0.000 2.252 236 I HA -0.232 3.938 4.170 0.000 0.000 0.245 236 I C 2.549 178.379 176.117 -0.477 0.000 1.102 236 I CA 1.542 62.729 61.300 -0.188 0.000 1.385 236 I CB -0.366 37.585 38.000 -0.082 0.000 1.064 236 I HN 0.291 nan 8.210 nan 0.000 0.414 237 S N -0.750 114.676 115.700 -0.456 0.000 2.562 237 S HA -0.038 4.433 4.470 0.000 0.000 0.221 237 S C 1.482 175.902 174.600 -0.299 0.000 0.975 237 S CA 0.777 58.676 58.200 -0.502 0.000 0.918 237 S CB -0.628 62.446 63.200 -0.211 0.000 0.772 237 S HN 0.563 nan 8.310 nan 0.000 0.531 238 T N -1.168 113.222 114.554 -0.275 0.000 3.252 238 T HA 0.325 4.675 4.350 0.000 0.000 0.286 238 T C -0.041 174.580 174.700 -0.131 0.000 1.013 238 T CA -0.686 61.306 62.100 -0.179 0.000 0.914 238 T CB -0.244 68.496 68.868 -0.214 0.000 1.131 238 T HN 0.370 nan 8.240 nan 0.000 0.529 239 Q N 2.276 122.008 119.800 -0.112 0.000 2.392 239 Q HA 0.311 4.651 4.340 0.000 0.000 0.262 239 Q C 0.724 176.725 176.000 0.000 0.000 1.003 239 Q CA 0.143 55.918 55.803 -0.047 0.000 0.888 239 Q CB 0.499 29.226 28.738 -0.018 0.000 1.260 239 Q HN 0.591 nan 8.270 nan 0.000 0.435 240 S N 1.372 117.076 115.700 0.006 0.000 3.373 240 S HA -0.201 4.269 4.470 0.000 0.000 0.158 240 S C 0.568 175.189 174.600 0.035 0.000 0.370 240 S CA 0.000 58.211 58.200 0.019 0.000 1.391 240 S CB -1.577 61.634 63.200 0.019 0.000 0.753 240 S HN 1.306 nan 8.310 nan 0.000 0.251 241 A N 0.176 123.018 122.820 0.037 0.000 2.466 241 A HA -0.157 4.163 4.320 0.000 0.000 0.295 241 A C 0.172 177.801 177.584 0.075 0.000 1.465 241 A CA 1.110 53.178 52.037 0.052 0.000 0.744 241 A CB -2.181 16.844 19.000 0.041 0.000 1.098 241 A HN 1.189 nan 8.150 nan 0.000 0.402 242 I N 2.034 122.670 120.570 0.111 0.000 2.405 242 I HA 0.347 4.517 4.170 0.000 0.000 0.280 242 I C -1.870 174.375 176.117 0.214 0.000 1.027 242 I CA -2.057 59.329 61.300 0.144 0.000 1.161 242 I CB 1.466 39.566 38.000 0.167 0.000 1.300 242 I HN 0.213 nan 8.210 nan 0.000 0.463 243 P HA -0.042 nan 4.420 nan 0.000 0.262 243 P C -1.162 176.281 177.300 0.237 0.000 1.182 243 P CA 0.427 63.648 63.100 0.201 0.000 0.761 243 P CB 0.305 32.133 31.700 0.213 0.000 0.795 244 Y N 1.405 121.769 120.300 0.107 0.000 2.509 244 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 244 Y C 0.240 176.208 175.900 0.115 0.000 1.038 244 Y CA -0.589 57.597 58.100 0.143 0.000 1.089 244 Y CB 2.104 40.678 38.460 0.189 0.000 1.241 244 Y HN 0.478 nan 8.280 nan 0.000 0.468 245 A N 3.082 126.006 122.820 0.173 0.000 2.355 245 A HA 0.693 5.013 4.320 0.000 0.000 0.324 245 A C -2.029 175.675 177.584 0.201 0.000 1.117 245 A CA -0.657 51.459 52.037 0.132 0.000 0.785 245 A CB 1.165 20.260 19.000 0.158 0.000 1.254 245 A HN 0.635 nan 8.150 nan 0.000 0.453 246 L N 1.390 122.677 121.223 0.108 0.000 2.317 246 L HA 0.783 5.123 4.340 0.000 0.000 0.281 246 L C -0.003 176.928 176.870 0.103 0.000 1.024 246 L CA -0.289 54.536 54.840 -0.024 0.000 0.810 246 L CB 1.368 43.263 42.059 -0.273 0.000 1.240 246 L HN 0.755 nan 8.230 nan 0.000 0.427 247 R N 4.045 124.570 120.500 0.041 0.000 2.476 247 R HA 0.705 5.045 4.340 0.000 0.000 0.305 247 R C -1.899 174.263 176.300 -0.231 0.000 0.965 247 R CA -0.636 55.403 56.100 -0.101 0.000 0.867 247 R CB 1.638 31.769 30.300 -0.282 0.000 1.176 247 R HN 0.579 nan 8.270 nan 0.000 0.447 248 V N 4.091 123.861 119.914 -0.241 0.000 2.427 248 V HA 0.338 4.458 4.120 0.000 0.000 0.286 248 V C -0.310 175.529 176.094 -0.426 0.000 1.034 248 V CA -0.478 61.613 62.300 -0.349 0.000 0.893 248 V CB 1.573 33.114 31.823 -0.470 0.000 0.982 248 V HN 0.809 nan 8.190 nan 0.000 0.452 249 E N 4.797 124.751 120.200 -0.410 0.000 2.191 249 E HA 0.556 4.906 4.350 0.000 0.000 0.263 249 E C -1.454 174.929 176.600 -0.363 0.000 0.881 249 E CA -0.736 55.430 56.400 -0.390 0.000 0.757 249 E CB 1.917 31.414 29.700 -0.339 0.000 1.147 249 E HN 0.306 nan 8.360 nan 0.000 0.414 250 L N 1.719 122.694 121.223 -0.413 0.000 2.313 250 L HA 0.573 4.913 4.340 0.000 0.000 0.268 250 L C -0.060 176.717 176.870 -0.156 0.000 1.010 250 L CA -0.609 54.061 54.840 -0.283 0.000 0.814 250 L CB 1.167 43.057 42.059 -0.281 0.000 1.304 250 L HN 0.610 nan 8.230 nan 0.000 0.441 251 E N 0.172 120.396 120.200 0.041 0.000 2.304 251 E HA 0.343 4.693 4.350 0.000 0.000 0.277 251 E C -1.719 174.990 176.600 0.181 0.000 0.898 251 E CA -0.515 55.946 56.400 0.102 0.000 0.764 251 E CB 2.450 32.125 29.700 -0.040 0.000 1.216 251 E HN 0.740 nan 8.360 nan 0.000 0.419 252 D N 1.270 121.826 120.400 0.260 0.000 2.494 252 D HA 0.150 4.790 4.640 0.000 0.000 0.259 252 D C 0.148 176.503 176.300 0.092 0.000 1.109 252 D CA -0.585 53.558 54.000 0.238 0.000 1.040 252 D CB 0.246 41.200 40.800 0.256 0.000 1.175 252 D HN 0.463 nan 8.370 nan 0.000 0.584 253 W N -0.513 120.899 121.300 0.187 0.000 3.223 253 W HA 0.170 4.830 4.660 0.000 0.000 0.249 253 W C 0.562 177.142 176.519 0.102 0.000 1.331 253 W CA -0.173 57.238 57.345 0.110 0.000 1.522 253 W CB -0.453 29.048 29.460 0.068 0.000 1.098 253 W HN 0.252 nan 8.180 nan 0.000 0.729 254 N N -0.725 118.105 118.700 0.218 0.000 2.194 254 N HA 0.131 4.871 4.740 0.000 0.000 0.231 254 N C 1.397 176.965 175.510 0.097 0.000 1.247 254 N CA 0.770 53.907 53.050 0.146 0.000 0.884 254 N CB 1.147 39.703 38.487 0.115 0.000 1.146 254 N HN 0.156 nan 8.380 nan 0.000 0.516 255 G N 1.449 110.294 108.800 0.076 0.000 2.199 255 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 255 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 255 G C 0.234 175.178 174.900 0.073 0.000 0.982 255 G CA -0.200 44.931 45.100 0.051 0.000 0.632 255 G HN 0.289 nan 8.290 nan 0.000 0.529 256 R N 1.655 122.229 120.500 0.124 0.000 2.347 256 R HA 0.504 4.844 4.340 0.000 0.000 0.304 256 R C 0.640 177.104 176.300 0.273 0.000 1.072 256 R CA 0.753 56.965 56.100 0.187 0.000 0.980 256 R CB 0.642 31.081 30.300 0.232 0.000 0.986 256 R HN 0.396 nan 8.270 nan 0.000 0.448 257 T N -0.761 113.878 114.554 0.142 0.000 2.888 257 T HA 0.618 4.968 4.350 0.000 0.000 0.284 257 T C -0.187 174.378 174.700 -0.225 0.000 1.017 257 T CA -0.854 61.234 62.100 -0.019 0.000 1.022 257 T CB 1.827 70.648 68.868 -0.079 0.000 1.013 257 T HN 0.535 nan 8.240 nan 0.000 0.465 258 S N 0.775 116.117 115.700 -0.597 0.000 2.564 258 S HA 0.852 5.322 4.470 0.000 0.000 0.274 258 S C -0.444 173.780 174.600 -0.628 0.000 1.124 258 S CA -0.605 57.143 58.200 -0.752 0.000 0.869 258 S CB 1.722 64.005 63.200 -1.528 0.000 1.105 258 S HN 1.394 nan 8.310 nan 0.000 0.472 259 T N -1.711 112.564 114.554 -0.464 0.000 2.901 259 T HA 0.895 5.245 4.350 0.000 0.000 0.293 259 T C -0.710 173.819 174.700 -0.285 0.000 1.084 259 T CA -0.661 61.209 62.100 -0.383 0.000 1.008 259 T CB 1.469 70.161 68.868 -0.295 0.000 1.170 259 T HN 1.970 nan 8.240 nan 0.000 0.509 260 A N 1.698 124.366 122.820 -0.253 0.000 2.466 260 A HA 0.642 4.962 4.320 0.000 0.000 0.284 260 A C -1.655 175.806 177.584 -0.205 0.000 1.049 260 A CA -0.786 51.180 52.037 -0.118 0.000 0.760 260 A CB 1.228 20.273 19.000 0.075 0.000 1.274 260 A HN 0.765 nan 8.150 nan 0.000 0.412 261 D N 0.649 120.776 120.400 -0.456 0.000 2.185 261 D HA 0.669 5.309 4.640 0.000 0.000 0.247 261 D C -1.321 174.560 176.300 -0.698 0.000 1.027 261 D CA 0.508 54.274 54.000 -0.390 0.000 0.861 261 D CB 1.171 41.803 40.800 -0.280 0.000 1.202 261 D HN 0.403 nan 8.370 nan 0.000 0.453 262 Y N 0.107 120.326 120.300 -0.134 0.000 2.406 262 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 262 Y C 0.109 175.870 175.900 -0.230 0.000 0.975 262 Y CA -1.122 56.878 58.100 -0.167 0.000 1.056 262 Y CB 1.915 40.302 38.460 -0.122 0.000 1.210 262 Y HN 0.383 nan 8.280 nan 0.000 0.448 263 A N 2.854 125.460 122.820 -0.356 0.000 2.304 263 A HA 0.674 4.994 4.320 0.000 0.000 0.301 263 A C 0.071 177.397 177.584 -0.430 0.000 1.132 263 A CA -0.650 50.908 52.037 -0.798 0.000 0.819 263 A CB 0.307 18.357 19.000 -1.583 0.000 1.094 263 A HN 0.964 nan 8.150 nan 0.000 0.492 264 M N 0.239 119.606 119.600 -0.388 0.000 2.427 264 M HA -0.165 4.315 4.480 0.000 0.000 0.204 264 M C -0.334 176.028 176.300 0.104 0.000 0.413 264 M CA 0.476 55.730 55.300 -0.075 0.000 0.507 264 M CB -1.939 30.631 32.600 -0.050 0.000 1.823 264 M HN 0.703 nan 8.290 nan 0.000 0.859 265 F N 1.358 121.334 119.950 0.042 0.000 2.529 265 F HA 0.496 5.023 4.527 0.000 0.000 0.365 265 F C 0.521 176.356 175.800 0.058 0.000 1.102 265 F CA 0.499 58.556 58.000 0.093 0.000 1.271 265 F CB 0.440 39.526 39.000 0.143 0.000 1.120 265 F HN 0.141 nan 8.300 nan 0.000 0.579 266 K N 4.217 124.158 120.400 -0.766 0.000 2.527 266 K HA 0.594 4.914 4.320 0.000 0.000 0.260 266 K C -1.761 174.355 176.600 -0.806 0.000 0.937 266 K CA -0.975 54.922 56.287 -0.651 0.000 0.826 266 K CB 2.573 34.917 32.500 -0.260 0.000 1.359 266 K HN 0.390 nan 8.250 nan 0.000 0.434 267 V N 1.742 121.366 119.914 -0.484 0.000 2.459 267 V HA 0.511 4.631 4.120 0.000 0.000 0.295 267 V C 0.452 176.595 176.094 0.082 0.000 1.029 267 V CA -0.523 61.667 62.300 -0.183 0.000 0.874 267 V CB 1.710 33.503 31.823 -0.050 0.000 0.985 267 V HN 0.932 nan 8.190 nan 0.000 0.438 268 G N 5.306 114.150 108.800 0.073 0.000 2.588 268 G HA2 0.524 4.484 3.960 0.000 0.000 0.281 268 G HA3 0.524 4.484 3.960 0.000 0.000 0.281 268 G C -2.596 172.167 174.900 -0.228 0.000 1.236 268 G CA -1.150 43.958 45.100 0.013 0.000 0.969 268 G HN 0.551 nan 8.290 nan 0.000 0.504 269 P HA 0.066 nan 4.420 nan 0.000 0.271 269 P C 0.543 177.439 177.300 -0.672 0.000 1.233 269 P CA -0.126 62.554 63.100 -0.699 0.000 0.789 269 P CB 1.196 32.691 31.700 -0.343 0.000 0.951 270 E N 1.240 120.994 120.200 -0.743 0.000 2.118 270 E HA -0.230 4.121 4.350 0.000 0.000 0.195 270 E C 1.876 178.258 176.600 -0.364 0.000 0.992 270 E CA 1.526 57.433 56.400 -0.822 0.000 0.804 270 E CB -0.481 29.027 29.700 -0.320 0.000 0.741 270 E HN 0.490 nan 8.360 nan 0.000 0.458 271 A N 0.766 123.447 122.820 -0.233 0.000 2.019 271 A HA -0.175 4.145 4.320 0.000 0.000 0.219 271 A C 1.707 179.212 177.584 -0.132 0.000 1.164 271 A CA 1.640 53.593 52.037 -0.139 0.000 0.644 271 A CB -0.175 18.767 19.000 -0.095 0.000 0.805 271 A HN 0.246 nan 8.150 nan 0.000 0.449 272 D N -0.717 119.586 120.400 -0.160 0.000 2.460 272 D HA 0.165 4.805 4.640 0.000 0.000 0.229 272 D C 0.334 176.601 176.300 -0.056 0.000 1.170 272 D CA -0.078 53.868 54.000 -0.090 0.000 0.827 272 D CB -0.166 40.590 40.800 -0.072 0.000 0.973 272 D HN 0.152 nan 8.370 nan 0.000 0.496 273 K N -0.755 119.592 120.400 -0.089 0.000 1.898 273 K HA -0.301 4.019 4.320 0.000 0.000 0.256 273 K C -0.496 176.113 176.600 0.015 0.000 1.652 273 K CA 0.891 57.238 56.287 0.100 0.000 0.589 273 K CB -1.464 31.180 32.500 0.239 0.000 0.785 273 K HN 0.248 nan 8.250 nan 0.000 0.824 274 Y N 1.333 121.838 120.300 0.341 0.000 2.562 274 Y HA 0.276 4.826 4.550 0.000 0.000 0.363 274 Y C 0.772 176.860 175.900 0.314 0.000 0.991 274 Y CA -0.366 57.836 58.100 0.169 0.000 1.121 274 Y CB 0.782 39.240 38.460 -0.003 0.000 1.159 274 Y HN 0.242 nan 8.280 nan 0.000 0.651 275 R N 1.693 122.358 120.500 0.274 0.000 2.585 275 R HA 0.102 4.442 4.340 0.000 0.000 0.275 275 R C -0.524 175.811 176.300 0.059 0.000 1.018 275 R CA -0.273 55.958 56.100 0.218 0.000 1.072 275 R CB 0.413 30.760 30.300 0.079 0.000 0.953 275 R HN 0.515 nan 8.270 nan 0.000 0.419 276 L N 4.205 125.325 121.223 -0.171 0.000 2.305 276 L HA 0.319 4.659 4.340 0.000 0.000 0.281 276 L C -0.515 176.108 176.870 -0.411 0.000 1.085 276 L CA 0.481 54.944 54.840 -0.629 0.000 0.813 276 L CB 1.541 42.682 42.059 -1.529 0.000 1.157 276 L HN 0.778 nan 8.230 nan 0.000 0.436 277 T N 2.953 117.274 114.554 -0.388 0.000 2.912 277 T HA 0.718 5.068 4.350 0.000 0.000 0.299 277 T C -1.059 173.539 174.700 -0.171 0.000 1.052 277 T CA -0.444 61.483 62.100 -0.288 0.000 0.996 277 T CB 1.234 69.979 68.868 -0.205 0.000 1.070 277 T HN 0.733 nan 8.240 nan 0.000 0.465 278 Y N 0.859 121.101 120.300 -0.096 0.000 2.571 278 Y HA 0.832 5.382 4.550 0.000 0.000 0.341 278 Y C 0.665 176.602 175.900 0.063 0.000 1.076 278 Y CA -0.957 57.151 58.100 0.013 0.000 1.029 278 Y CB 0.931 39.475 38.460 0.141 0.000 1.308 278 Y HN 0.720 nan 8.280 nan 0.000 0.461 279 A N 2.093 125.024 122.820 0.185 0.000 1.832 279 A HA 0.208 4.528 4.320 0.000 0.000 0.214 279 A C -0.179 177.676 177.584 0.453 0.000 1.204 279 A CA 1.973 54.142 52.037 0.221 0.000 0.606 279 A CB -0.688 18.453 19.000 0.235 0.000 0.849 279 A HN 1.040 nan 8.150 nan 0.000 0.445 280 Y N -4.875 115.676 120.300 0.419 0.000 2.571 280 Y HA 0.618 5.168 4.550 0.000 0.000 0.341 280 Y C -0.746 175.393 175.900 0.398 0.000 1.076 280 Y CA -2.626 55.734 58.100 0.434 0.000 1.029 280 Y CB 0.293 38.897 38.460 0.241 0.000 1.308 280 Y HN 0.168 nan 8.280 nan 0.000 0.461 281 F N 3.144 123.304 119.950 0.350 0.000 2.533 281 F HA 0.514 5.041 4.527 0.000 0.000 0.378 281 F C 0.546 176.363 175.800 0.030 0.000 1.070 281 F CA -0.127 57.832 58.000 -0.068 0.000 1.172 281 F CB 0.748 39.751 39.000 0.005 0.000 1.085 281 F HN 0.782 nan 8.300 nan 0.000 0.552 282 A N 5.254 127.673 122.820 -0.668 0.000 2.532 282 A HA 0.609 4.929 4.320 0.000 0.000 0.273 282 A C 0.872 178.121 177.584 -0.559 0.000 1.342 282 A CA 0.358 52.181 52.037 -0.356 0.000 0.929 282 A CB -1.215 17.661 19.000 -0.206 0.000 1.051 282 A HN 1.685 nan 8.150 nan 0.000 0.521 283 G N -2.033 106.087 108.800 -1.132 0.000 2.541 283 G HA2 0.550 4.510 3.960 0.000 0.000 0.686 283 G HA3 0.550 4.510 3.960 0.000 0.000 0.686 283 G C 0.244 174.800 174.900 -0.574 0.000 1.286 283 G CA -0.182 44.526 45.100 -0.654 0.000 0.894 283 G HN 2.436 nan 8.290 nan 0.000 0.575 284 G N -0.570 108.157 108.800 -0.121 0.000 2.627 284 G HA2 0.495 4.455 3.960 0.000 0.000 0.680 284 G HA3 0.495 4.455 3.960 0.000 0.000 0.680 284 G C 0.396 175.341 174.900 0.076 0.000 1.341 284 G CA 0.570 45.645 45.100 -0.042 0.000 0.835 284 G HN 2.131 nan 8.290 nan 0.000 0.643 285 D N 0.207 120.592 120.400 -0.026 0.000 2.228 285 D HA -0.044 4.596 4.640 0.000 0.000 0.203 285 D C 2.182 178.430 176.300 -0.086 0.000 0.988 285 D CA 2.029 56.009 54.000 -0.034 0.000 0.864 285 D CB -0.394 40.359 40.800 -0.079 0.000 0.928 285 D HN 1.220 nan 8.370 nan 0.000 0.469 286 A N 0.249 122.957 122.820 -0.188 0.000 2.119 286 A HA 0.433 4.753 4.320 0.000 0.000 0.216 286 A C 1.475 179.242 177.584 0.305 0.000 1.152 286 A CA 1.022 52.944 52.037 -0.193 0.000 0.708 286 A CB -0.808 17.925 19.000 -0.446 0.000 0.805 286 A HN 0.721 nan 8.150 nan 0.000 0.460 287 G N -0.638 108.345 108.800 0.303 0.000 2.860 287 G HA2 -0.154 3.806 3.960 0.000 0.000 0.553 287 G HA3 -0.154 3.806 3.960 0.000 0.000 0.553 287 G C -0.507 174.459 174.900 0.110 0.000 1.439 287 G CA 0.023 45.222 45.100 0.166 0.000 0.879 287 G HN 0.385 nan 8.290 nan 0.000 0.545 288 D N 0.863 120.960 120.400 -0.505 0.000 2.631 288 D HA 0.556 5.196 4.640 0.000 0.000 0.227 288 D C 1.493 177.652 176.300 -0.235 0.000 1.146 288 D CA 0.700 54.393 54.000 -0.511 0.000 1.009 288 D CB 0.115 40.279 40.800 -1.061 0.000 1.057 288 D HN 0.874 nan 8.370 nan 0.000 0.509 289 A N 2.158 124.655 122.820 -0.537 0.000 2.066 289 A HA -0.105 4.215 4.320 0.000 0.000 0.218 289 A C 1.530 179.052 177.584 -0.103 0.000 1.157 289 A CA 0.499 52.143 52.037 -0.655 0.000 0.670 289 A CB -0.542 17.593 19.000 -1.441 0.000 0.804 289 A HN 0.437 nan 8.150 nan 0.000 0.453 290 F N 0.208 120.181 119.950 0.039 0.000 2.451 290 F HA -0.072 4.455 4.527 0.000 0.000 0.299 290 F C 1.782 177.793 175.800 0.352 0.000 1.101 290 F CA 1.050 59.225 58.000 0.292 0.000 1.436 290 F CB -0.679 38.412 39.000 0.152 0.000 1.074 290 F HN 0.326 nan 8.300 nan 0.000 0.553 291 D N -0.568 120.089 120.400 0.428 0.000 2.363 291 D HA 0.239 4.879 4.640 0.000 0.000 0.220 291 D C 0.990 177.409 176.300 0.198 0.000 0.994 291 D CA 1.111 55.294 54.000 0.304 0.000 0.890 291 D CB 0.095 41.015 40.800 0.200 0.000 0.906 291 D HN 0.281 nan 8.370 nan 0.000 0.530 292 G N -0.895 108.024 108.800 0.198 0.000 2.619 292 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 292 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 292 G C -1.074 173.902 174.900 0.127 0.000 1.256 292 G CA -0.494 44.694 45.100 0.147 0.000 0.826 292 G HN 0.195 nan 8.290 nan 0.000 0.619 293 F N 0.181 120.053 119.950 -0.131 0.000 2.601 293 F HA 0.647 5.174 4.527 0.000 0.000 0.309 293 F C -0.619 174.976 175.800 -0.343 0.000 1.089 293 F CA -0.952 56.841 58.000 -0.345 0.000 0.940 293 F CB 2.332 40.935 39.000 -0.663 0.000 1.273 293 F HN 0.509 nan 8.300 nan 0.000 0.450 294 D N 4.222 124.002 120.400 -1.033 0.000 2.524 294 D HA 0.224 4.864 4.640 0.000 0.000 0.222 294 D C 0.509 176.466 176.300 -0.571 0.000 1.142 294 D CA 0.125 53.763 54.000 -0.603 0.000 0.973 294 D CB -0.040 40.525 40.800 -0.392 0.000 1.025 294 D HN 0.399 nan 8.370 nan 0.000 0.519 295 F N 1.162 121.078 119.950 -0.057 0.000 2.449 295 F HA 0.049 4.576 4.527 0.000 0.000 0.299 295 F C 2.415 178.250 175.800 0.059 0.000 1.092 295 F CA 0.865 58.950 58.000 0.142 0.000 1.446 295 F CB -0.191 38.904 39.000 0.159 0.000 1.084 295 F HN 0.533 nan 8.300 nan 0.000 0.567 296 G N -0.111 108.768 108.800 0.132 0.000 2.220 296 G HA2 -0.369 3.591 3.960 0.000 0.000 0.269 296 G HA3 -0.369 3.591 3.960 0.000 0.000 0.269 296 G C 0.877 175.841 174.900 0.107 0.000 0.977 296 G CA 0.670 45.821 45.100 0.084 0.000 0.634 296 G HN 0.390 nan 8.290 nan 0.000 0.539 297 D N 0.445 120.932 120.400 0.146 0.000 2.350 297 D HA 0.230 4.870 4.640 0.000 0.000 0.216 297 D C 0.784 177.137 176.300 0.087 0.000 0.968 297 D CA 1.500 55.564 54.000 0.107 0.000 0.894 297 D CB 0.221 41.078 40.800 0.095 0.000 0.909 297 D HN 0.634 nan 8.370 nan 0.000 0.520 298 D N -2.563 117.895 120.400 0.097 0.000 2.685 298 D HA 0.125 4.765 4.640 0.000 0.000 0.236 298 D C -2.239 174.115 176.300 0.089 0.000 1.233 298 D CA -1.143 52.911 54.000 0.091 0.000 0.760 298 D CB 1.912 42.776 40.800 0.106 0.000 1.410 298 D HN -0.357 nan 8.370 nan 0.000 0.439 299 P HA -0.025 nan 4.420 nan 0.000 0.223 299 P C 0.767 178.110 177.300 0.073 0.000 1.151 299 P CA 0.759 63.890 63.100 0.052 0.000 0.787 299 P CB 0.067 31.788 31.700 0.035 0.000 0.788 300 S N -1.856 113.926 115.700 0.136 0.000 2.593 300 S HA -0.018 4.453 4.470 0.000 0.000 0.217 300 S C 1.358 176.104 174.600 0.243 0.000 0.966 300 S CA 0.137 58.457 58.200 0.200 0.000 0.914 300 S CB -0.888 62.510 63.200 0.330 0.000 0.776 300 S HN 0.000 nan 8.310 nan 0.000 0.523 301 D N 2.782 123.304 120.400 0.204 0.000 2.106 301 D HA -0.158 4.482 4.640 0.000 0.000 0.191 301 D C 1.746 178.151 176.300 0.176 0.000 0.997 301 D CA 1.332 55.465 54.000 0.221 0.000 0.834 301 D CB -0.299 40.647 40.800 0.243 0.000 0.956 301 D HN 0.475 nan 8.370 nan 0.000 0.448 302 K N -0.253 120.203 120.400 0.093 0.000 2.063 302 K HA -0.165 4.155 4.320 0.000 0.000 0.208 302 K C 2.170 178.819 176.600 0.081 0.000 1.048 302 K CA 0.846 57.166 56.287 0.056 0.000 0.928 302 K CB -0.244 32.251 32.500 -0.009 0.000 0.713 302 K HN 0.159 nan 8.250 nan 0.000 0.442 303 F N 0.066 119.963 119.950 -0.088 0.000 2.259 303 F HA -0.075 4.452 4.527 0.000 0.000 0.298 303 F C 1.330 177.023 175.800 -0.178 0.000 1.088 303 F CA 0.984 58.873 58.000 -0.186 0.000 1.358 303 F CB -0.220 38.585 39.000 -0.324 0.000 1.040 303 F HN -0.094 nan 8.300 nan 0.000 0.505 304 F N 0.913 120.572 119.950 -0.484 0.000 2.811 304 F HA 0.104 4.631 4.527 0.000 0.000 0.301 304 F C 1.987 177.613 175.800 -0.291 0.000 1.151 304 F CA 0.979 58.659 58.000 -0.533 0.000 1.412 304 F CB -0.913 37.891 39.000 -0.325 0.000 1.113 304 F HN 0.153 nan 8.300 nan 0.000 0.579 305 T N -3.714 110.837 114.554 -0.005 0.000 3.182 305 T HA 0.217 4.567 4.350 0.000 0.000 0.277 305 T C 0.550 175.191 174.700 -0.099 0.000 1.013 305 T CA -0.101 61.999 62.100 -0.001 0.000 0.900 305 T CB -0.588 68.409 68.868 0.216 0.000 1.098 305 T HN 0.036 nan 8.240 nan 0.000 0.543 306 S N 0.308 115.940 115.700 -0.114 0.000 2.632 306 S HA 0.451 4.921 4.470 0.000 0.000 0.271 306 S C 0.231 174.713 174.600 -0.198 0.000 1.260 306 S CA -0.562 57.612 58.200 -0.043 0.000 1.010 306 S CB 1.054 64.293 63.200 0.063 0.000 0.965 306 S HN 0.428 nan 8.310 nan 0.000 0.534 307 H N -0.373 118.804 119.070 0.178 0.000 2.750 307 H HA 0.354 4.910 4.556 0.000 0.000 0.263 307 H C 0.194 175.465 175.328 -0.095 0.000 0.964 307 H CA -0.218 55.864 56.048 0.056 0.000 1.205 307 H CB 0.130 29.902 29.762 0.017 0.000 1.454 307 H HN 0.485 nan 8.280 nan 0.000 0.503 308 N N 0.950 119.655 118.700 0.008 0.000 2.447 308 N HA 0.041 4.781 4.740 0.000 0.000 0.263 308 N C 1.033 176.449 175.510 -0.156 0.000 1.226 308 N CA 1.337 54.255 53.050 -0.220 0.000 0.906 308 N CB 0.529 38.753 38.487 -0.438 0.000 1.060 308 N HN 0.685 nan 8.380 nan 0.000 0.468 309 G N 2.658 111.355 108.800 -0.172 0.000 2.159 309 G HA2 -0.228 3.732 3.960 0.000 0.000 0.256 309 G HA3 -0.228 3.732 3.960 0.000 0.000 0.256 309 G C 0.088 174.979 174.900 -0.015 0.000 0.977 309 G CA -0.035 45.011 45.100 -0.090 0.000 0.652 309 G HN 0.491 nan 8.290 nan 0.000 0.531 310 M N 0.968 120.577 119.600 0.015 0.000 2.216 310 M HA 0.323 4.804 4.480 0.000 0.000 0.356 310 M C 0.868 177.312 176.300 0.240 0.000 1.205 310 M CA -0.150 55.221 55.300 0.118 0.000 1.122 310 M CB 0.819 33.519 32.600 0.168 0.000 1.571 310 M HN 0.285 nan 8.290 nan 0.000 0.464 311 Q N 0.958 120.896 119.800 0.229 0.000 2.421 311 Q HA 0.227 4.567 4.340 0.000 0.000 0.255 311 Q C -0.766 175.470 176.000 0.394 0.000 1.013 311 Q CA -0.037 55.949 55.803 0.304 0.000 0.895 311 Q CB 0.755 29.608 28.738 0.192 0.000 1.271 311 Q HN 0.463 nan 8.270 nan 0.000 0.460 312 F N 0.709 120.839 119.950 0.299 0.000 2.459 312 F HA 0.134 4.661 4.527 0.000 0.000 0.346 312 F C -0.085 175.851 175.800 0.227 0.000 1.128 312 F CA 0.512 58.559 58.000 0.078 0.000 1.268 312 F CB 0.903 39.900 39.000 -0.005 0.000 1.161 312 F HN 0.308 nan 8.300 nan 0.000 0.583 313 S N 1.604 117.152 115.700 -0.253 0.000 2.569 313 S HA 0.723 5.193 4.470 0.000 0.000 0.280 313 S C -0.754 173.749 174.600 -0.161 0.000 1.111 313 S CA -0.670 57.505 58.200 -0.042 0.000 0.887 313 S CB 2.001 65.172 63.200 -0.048 0.000 1.095 313 S HN 0.801 nan 8.310 nan 0.000 0.476 314 T N -1.142 113.444 114.554 0.053 0.000 2.864 314 T HA 0.462 4.812 4.350 0.000 0.000 0.299 314 T C 0.974 175.686 174.700 0.019 0.000 1.166 314 T CA -1.038 61.094 62.100 0.055 0.000 1.007 314 T CB 0.785 69.752 68.868 0.165 0.000 1.219 314 T HN 0.847 nan 8.240 nan 0.000 0.506 315 W N 1.827 123.185 121.300 0.097 0.000 2.364 315 W HA -0.074 4.586 4.660 0.000 0.000 0.281 315 W C 0.251 176.805 176.519 0.057 0.000 1.219 315 W CA 1.797 59.183 57.345 0.069 0.000 1.220 315 W CB -0.844 28.655 29.460 0.065 0.000 1.127 315 W HN 0.765 nan 8.180 nan 0.000 0.556 316 D N -0.156 119.720 120.400 -0.872 0.000 2.342 316 D HA 0.057 4.697 4.640 0.000 0.000 0.221 316 D C -0.643 175.416 176.300 -0.401 0.000 1.101 316 D CA -0.171 53.364 54.000 -0.775 0.000 0.837 316 D CB -0.957 39.016 40.800 -1.379 0.000 0.938 316 D HN 0.245 nan 8.370 nan 0.000 0.508 317 N N 0.436 118.970 118.700 -0.276 0.000 2.976 317 N HA 0.037 4.777 4.740 0.000 0.000 0.220 317 N C -2.044 173.358 175.510 -0.179 0.000 1.428 317 N CA -0.360 52.501 53.050 -0.315 0.000 0.748 317 N CB 0.821 38.951 38.487 -0.595 0.000 1.484 317 N HN -0.090 nan 8.380 nan 0.000 0.578 318 D N 1.218 121.540 120.400 -0.131 0.000 2.295 318 D HA 0.246 4.886 4.640 0.000 0.000 0.248 318 D C -0.497 175.762 176.300 -0.068 0.000 1.154 318 D CA 0.094 54.057 54.000 -0.061 0.000 0.857 318 D CB 0.667 41.443 40.800 -0.040 0.000 1.117 318 D HN 0.531 nan 8.370 nan 0.000 0.468 319 N N 2.305 120.991 118.700 -0.023 0.000 2.466 319 N HA 0.130 4.870 4.740 0.000 0.000 0.272 319 N C -1.172 174.362 175.510 0.040 0.000 1.455 319 N CA -0.631 52.417 53.050 -0.004 0.000 0.875 319 N CB 0.599 39.091 38.487 0.009 0.000 1.372 319 N HN 0.398 nan 8.380 nan 0.000 0.492 320 D N -0.426 120.001 120.400 0.045 0.000 2.451 320 D HA 0.178 4.818 4.640 0.000 0.000 0.259 320 D C 0.568 176.912 176.300 0.074 0.000 1.201 320 D CA -0.477 53.569 54.000 0.077 0.000 1.028 320 D CB 0.916 41.779 40.800 0.104 0.000 1.095 320 D HN -0.252 nan 8.370 nan 0.000 0.539 321 K N -0.378 120.072 120.400 0.084 0.000 2.520 321 K HA 0.164 4.484 4.320 0.000 0.000 0.205 321 K C -0.434 176.223 176.600 0.094 0.000 1.035 321 K CA -0.418 55.920 56.287 0.085 0.000 1.188 321 K CB -0.707 31.857 32.500 0.106 0.000 0.894 321 K HN 0.371 nan 8.250 nan 0.000 0.497 322 F N 2.563 122.455 119.950 -0.096 0.000 2.470 322 F HA 0.166 4.693 4.527 0.000 0.000 0.329 322 F C 1.391 177.134 175.800 -0.096 0.000 1.072 322 F CA -1.685 56.229 58.000 -0.145 0.000 0.989 322 F CB 1.331 40.233 39.000 -0.163 0.000 1.193 322 F HN -0.005 nan 8.300 nan 0.000 0.481 323 E N 1.961 121.903 120.200 -0.431 0.000 2.107 323 E HA 0.065 4.415 4.350 0.000 0.000 0.191 323 E C 1.068 177.179 176.600 -0.815 0.000 0.982 323 E CA 0.878 56.963 56.400 -0.526 0.000 0.809 323 E CB -0.583 28.927 29.700 -0.317 0.000 0.756 323 E HN 0.657 nan 8.360 nan 0.000 0.459 324 G N 1.012 108.747 108.800 -1.775 0.000 2.531 324 G HA2 0.186 4.146 3.960 0.000 0.000 0.253 324 G HA3 0.186 4.146 3.960 0.000 0.000 0.253 324 G C -0.732 173.857 174.900 -0.519 0.000 1.439 324 G CA -0.617 43.850 45.100 -1.055 0.000 1.056 324 G HN 0.222 nan 8.290 nan 0.000 0.555 325 N N -1.384 117.244 118.700 -0.120 0.000 2.626 325 N HA 0.249 4.989 4.740 0.000 0.000 0.242 325 N C 0.997 176.627 175.510 0.200 0.000 1.005 325 N CA -0.702 52.389 53.050 0.069 0.000 0.905 325 N CB 0.776 39.307 38.487 0.073 0.000 1.128 325 N HN 0.315 nan 8.380 nan 0.000 0.512 326 c N 1.978 120.729 118.600 0.253 0.000 2.413 326 c HA -0.155 4.415 4.570 0.000 0.000 0.276 326 c C 2.722 176.897 174.090 0.140 0.000 1.236 326 c CA 1.288 57.719 56.329 0.171 0.000 1.735 326 c CB -1.232 41.354 42.510 0.128 0.000 2.031 326 c HN 0.901 nan 8.230 nan 0.000 0.474 327 A N 0.196 123.096 122.820 0.133 0.000 1.883 327 A HA -0.264 4.056 4.320 0.000 0.000 0.217 327 A C 2.108 179.813 177.584 0.202 0.000 1.186 327 A CA 2.097 54.217 52.037 0.140 0.000 0.624 327 A CB -0.759 18.295 19.000 0.091 0.000 0.822 327 A HN 0.722 nan 8.150 nan 0.000 0.444 328 E N -0.468 119.870 120.200 0.229 0.000 2.110 328 E HA -0.240 4.110 4.350 0.000 0.000 0.193 328 E C 2.191 178.890 176.600 0.165 0.000 0.988 328 E CA 1.338 57.880 56.400 0.237 0.000 0.804 328 E CB -0.138 29.701 29.700 0.232 0.000 0.745 328 E HN 0.777 nan 8.360 nan 0.000 0.458 329 Q N 0.011 119.910 119.800 0.165 0.000 2.046 329 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 329 Q C 1.386 177.490 176.000 0.174 0.000 0.975 329 Q CA 1.417 57.323 55.803 0.173 0.000 0.836 329 Q CB 0.090 28.945 28.738 0.194 0.000 0.896 329 Q HN 0.263 nan 8.270 nan 0.000 0.428 330 D N -0.939 119.557 120.400 0.160 0.000 2.349 330 D HA 0.075 4.715 4.640 0.000 0.000 0.224 330 D C 0.599 177.014 176.300 0.190 0.000 1.029 330 D CA 0.805 54.909 54.000 0.174 0.000 0.879 330 D CB 0.363 41.226 40.800 0.105 0.000 0.906 330 D HN 0.404 nan 8.370 nan 0.000 0.528 331 G N 1.041 109.941 108.800 0.167 0.000 2.225 331 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 331 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 331 G C 0.371 175.374 174.900 0.171 0.000 1.060 331 G CA 0.741 45.928 45.100 0.145 0.000 0.833 331 G HN 0.530 nan 8.290 nan 0.000 0.498 332 S N -1.923 113.895 115.700 0.197 0.000 2.819 332 S HA 0.896 5.366 4.470 0.000 0.000 0.299 332 S C -0.043 174.604 174.600 0.079 0.000 1.192 332 S CA -0.083 58.227 58.200 0.183 0.000 0.847 332 S CB 1.789 65.040 63.200 0.084 0.000 1.224 332 S HN 1.749 nan 8.310 nan 0.000 0.537 333 G N 0.088 108.800 108.800 -0.148 0.000 2.487 333 G HA2 0.597 4.557 3.960 0.000 0.000 0.314 333 G HA3 0.597 4.557 3.960 0.000 0.000 0.314 333 G C -1.376 173.034 174.900 -0.817 0.000 1.267 333 G CA -0.620 43.952 45.100 -0.881 0.000 0.937 333 G HN 0.624 nan 8.290 nan 0.000 0.481 334 W N 2.869 123.303 121.300 -1.443 0.000 2.926 334 W HA 0.289 4.949 4.660 0.000 0.000 0.361 334 W C -1.292 174.647 176.519 -0.966 0.000 1.195 334 W CA -1.218 55.458 57.345 -1.116 0.000 1.177 334 W CB 1.139 30.437 29.460 -0.269 0.000 1.453 334 W HN 0.426 nan 8.180 nan 0.000 0.571 335 W N 4.914 125.805 121.300 -0.682 0.000 1.836 335 W HA 0.202 4.863 4.660 0.000 0.000 0.449 335 W C 0.008 176.618 176.519 0.152 0.000 0.787 335 W CA -0.166 57.029 57.345 -0.251 0.000 1.729 335 W CB -0.268 29.015 29.460 -0.295 0.000 1.802 335 W HN -0.127 nan 8.180 nan 0.000 0.257 336 M N 1.447 121.221 119.600 0.291 0.000 2.250 336 M HA 0.046 4.526 4.480 0.000 0.000 0.344 336 M C 0.982 177.391 176.300 0.181 0.000 1.150 336 M CA 0.323 55.809 55.300 0.311 0.000 1.147 336 M CB 1.108 33.823 32.600 0.191 0.000 1.498 336 M HN 0.229 nan 8.290 nan 0.000 0.461 337 N N 1.878 120.642 118.700 0.106 0.000 3.189 337 N HA 0.178 4.918 4.740 0.000 0.000 0.204 337 N C -0.612 174.889 175.510 -0.015 0.000 1.231 337 N CA 0.493 53.555 53.050 0.020 0.000 1.130 337 N CB 0.726 39.171 38.487 -0.071 0.000 1.393 337 N HN 0.589 nan 8.380 nan 0.000 0.540 338 K N 0.199 120.538 120.400 -0.102 0.000 3.218 338 K HA 0.412 4.732 4.320 0.000 0.000 0.187 338 K C -0.993 175.392 176.600 -0.359 0.000 1.186 338 K CA -0.211 55.898 56.287 -0.297 0.000 0.827 338 K CB -0.378 31.805 32.500 -0.528 0.000 1.083 338 K HN 0.313 nan 8.250 nan 0.000 0.583 339 c N 0.089 118.494 118.600 -0.324 0.000 2.683 339 c HA 0.405 4.975 4.570 0.000 0.000 0.491 339 c C 0.054 174.188 174.090 0.073 0.000 1.342 339 c CA 0.194 56.436 56.329 -0.146 0.000 2.476 339 c CB -0.311 42.082 42.510 -0.195 0.000 3.150 339 c HN 0.926 nan 8.230 nan 0.000 0.551 340 H N -2.702 116.367 119.070 -0.001 0.000 2.950 340 H HA 0.663 5.219 4.556 0.000 0.000 0.307 340 H C -0.362 175.149 175.328 0.305 0.000 1.403 340 H CA 0.025 56.225 56.048 0.253 0.000 1.145 340 H CB 0.835 30.835 29.762 0.398 0.000 1.844 340 H HN -0.102 nan 8.280 nan 0.000 0.515 341 A N 0.161 123.414 122.820 0.721 0.000 2.474 341 A HA 0.611 4.931 4.320 0.000 0.000 0.221 341 A C 0.634 178.426 177.584 0.346 0.000 1.298 341 A CA 0.422 52.785 52.037 0.543 0.000 1.008 341 A CB 0.204 19.433 19.000 0.382 0.000 1.217 341 A HN 1.087 nan 8.150 nan 0.000 0.553 342 G N -0.873 108.221 108.800 0.491 0.000 2.643 342 G HA2 0.536 4.496 3.960 0.000 0.000 0.305 342 G HA3 0.536 4.496 3.960 0.000 0.000 0.305 342 G C -1.171 173.856 174.900 0.212 0.000 1.387 342 G CA -0.147 45.080 45.100 0.212 0.000 0.982 342 G HN 0.296 nan 8.290 nan 0.000 0.501 343 H N 3.883 122.842 119.070 -0.185 0.000 2.733 343 H HA 0.114 4.670 4.556 0.000 0.000 0.230 343 H C 0.221 175.078 175.328 -0.784 0.000 1.402 343 H CA -0.405 55.081 56.048 -0.937 0.000 1.464 343 H CB 0.620 29.872 29.762 -0.850 0.000 1.877 343 H HN 0.379 nan 8.280 nan 0.000 0.593 344 L N 0.668 121.303 121.223 -0.981 0.000 2.478 344 L HA 0.006 4.347 4.340 0.000 0.000 0.223 344 L C 0.969 177.498 176.870 -0.569 0.000 1.140 344 L CA 0.407 54.958 54.840 -0.483 0.000 0.842 344 L CB -0.181 41.837 42.059 -0.068 0.000 0.953 344 L HN 0.323 nan 8.230 nan 0.000 0.452 345 N N 0.760 118.976 118.700 -0.806 0.000 2.295 345 N HA 0.103 4.843 4.740 0.000 0.000 0.221 345 N C 0.826 175.983 175.510 -0.588 0.000 1.129 345 N CA 0.120 52.906 53.050 -0.440 0.000 0.836 345 N CB 0.396 38.930 38.487 0.079 0.000 1.040 345 N HN 0.201 nan 8.380 nan 0.000 0.494 346 G N -0.442 107.832 108.800 -0.875 0.000 2.553 346 G HA2 0.258 4.219 3.960 0.000 0.000 0.278 346 G HA3 0.258 4.219 3.960 0.000 0.000 0.278 346 G C -0.104 174.642 174.900 -0.256 0.000 1.349 346 G CA -0.363 44.374 45.100 -0.606 0.000 1.037 346 G HN 0.016 nan 8.290 nan 0.000 0.508 347 V N 0.001 119.821 119.914 -0.157 0.000 2.555 347 V HA 0.048 4.168 4.120 0.000 0.000 0.286 347 V C -0.309 175.547 176.094 -0.397 0.000 1.044 347 V CA -0.214 61.935 62.300 -0.251 0.000 1.026 347 V CB 0.927 32.556 31.823 -0.323 0.000 0.981 347 V HN 0.494 nan 8.190 nan 0.000 0.480 348 Y N 6.291 126.355 120.300 -0.393 0.000 2.620 348 Y HA 0.252 4.802 4.550 0.000 0.000 0.352 348 Y C -0.138 175.525 175.900 -0.395 0.000 1.140 348 Y CA -0.260 57.668 58.100 -0.288 0.000 1.529 348 Y CB -0.356 38.026 38.460 -0.131 0.000 1.321 348 Y HN 0.557 nan 8.280 nan 0.000 0.501 349 Y N 3.147 123.271 120.300 -0.292 0.000 2.359 349 Y HA 0.160 4.710 4.550 0.000 0.000 0.334 349 Y C 0.595 176.330 175.900 -0.274 0.000 1.058 349 Y CA -0.419 57.527 58.100 -0.257 0.000 1.244 349 Y CB 0.493 38.724 38.460 -0.383 0.000 1.187 349 Y HN 0.459 nan 8.280 nan 0.000 0.510 350 Q N 1.301 121.081 119.800 -0.033 0.000 2.332 350 Q HA 0.404 4.744 4.340 0.000 0.000 0.263 350 Q C 0.983 176.464 176.000 -0.866 0.000 0.979 350 Q CA 1.254 56.912 55.803 -0.242 0.000 0.885 350 Q CB 0.725 29.482 28.738 0.032 0.000 1.218 350 Q HN 0.932 nan 8.270 nan 0.000 0.405 351 G N 1.780 109.315 108.800 -2.107 0.000 2.225 351 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 351 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 351 G C 0.797 174.723 174.900 -1.624 0.000 0.988 351 G CA 0.385 44.523 45.100 -1.603 0.000 0.625 351 G HN 1.611 nan 8.290 nan 0.000 0.527 352 G N -1.324 106.451 108.800 -1.708 0.000 4.890 352 G HA2 -0.123 3.837 3.960 0.000 0.000 0.221 352 G HA3 -0.123 3.837 3.960 0.000 0.000 0.221 352 G C 0.634 175.179 174.900 -0.592 0.000 1.472 352 G CA 0.844 45.267 45.100 -1.128 0.000 0.962 352 G HN 1.789 nan 8.290 nan 0.000 0.671 353 T N 2.521 116.891 114.554 -0.306 0.000 2.916 353 T HA 0.550 4.901 4.350 0.000 0.000 0.303 353 T C -0.187 174.513 174.700 -0.000 0.000 1.025 353 T CA 1.242 63.330 62.100 -0.019 0.000 1.142 353 T CB 0.734 69.596 68.868 -0.010 0.000 0.947 353 T HN 1.344 nan 8.240 nan 0.000 0.544 354 Y N -0.599 119.591 120.300 -0.183 0.000 2.689 354 Y HA 0.737 5.287 4.550 0.000 0.000 0.333 354 Y C -0.639 175.142 175.900 -0.199 0.000 1.208 354 Y CA -1.753 56.165 58.100 -0.304 0.000 1.055 354 Y CB 0.788 38.770 38.460 -0.796 0.000 1.304 354 Y HN 0.699 nan 8.280 nan 0.000 0.455 355 S N 0.016 115.491 115.700 -0.375 0.000 2.651 355 S HA 0.362 4.832 4.470 0.000 0.000 0.279 355 S C 0.311 174.669 174.600 -0.402 0.000 1.148 355 S CA -0.589 57.209 58.200 -0.670 0.000 0.837 355 S CB 2.207 65.121 63.200 -0.478 0.000 1.138 355 S HN 1.028 nan 8.310 nan 0.000 0.478 356 K N 0.333 120.378 120.400 -0.592 0.000 2.144 356 K HA -0.221 4.099 4.320 0.000 0.000 0.209 356 K C 2.066 178.621 176.600 -0.074 0.000 1.047 356 K CA 1.890 58.062 56.287 -0.192 0.000 0.927 356 K CB -0.871 31.452 32.500 -0.295 0.000 0.716 356 K HN 0.731 nan 8.250 nan 0.000 0.454 357 A N 0.596 123.342 122.820 -0.123 0.000 1.902 357 A HA -0.137 4.183 4.320 0.000 0.000 0.217 357 A C 2.067 179.656 177.584 0.009 0.000 1.181 357 A CA 2.045 54.047 52.037 -0.059 0.000 0.623 357 A CB -0.590 18.361 19.000 -0.082 0.000 0.818 357 A HN 0.434 nan 8.150 nan 0.000 0.443 358 S N 0.087 115.806 115.700 0.032 0.000 2.420 358 S HA -0.089 4.381 4.470 0.000 0.000 0.237 358 S C 1.297 176.022 174.600 0.208 0.000 1.023 358 S CA 1.172 59.447 58.200 0.125 0.000 0.991 358 S CB -1.083 62.191 63.200 0.123 0.000 0.792 358 S HN 0.887 nan 8.310 nan 0.000 0.488 359 T N 0.281 114.962 114.554 0.213 0.000 2.904 359 T HA 0.346 4.696 4.350 0.000 0.000 0.290 359 T C -2.304 172.480 174.700 0.140 0.000 1.018 359 T CA -1.700 60.544 62.100 0.240 0.000 1.075 359 T CB 1.089 70.131 68.868 0.289 0.000 0.986 359 T HN -0.076 nan 8.240 nan 0.000 0.523 360 P HA 0.198 nan 4.420 nan 0.000 0.245 360 P C 0.026 177.363 177.300 0.062 0.000 1.206 360 P CA 0.140 63.291 63.100 0.085 0.000 0.781 360 P CB 0.011 31.762 31.700 0.085 0.000 0.994 361 N N -3.176 115.557 118.700 0.056 0.000 1.986 361 N HA 0.251 4.991 4.740 0.000 0.000 0.227 361 N C 0.969 176.363 175.510 -0.193 0.000 1.387 361 N CA 0.326 53.380 53.050 0.007 0.000 0.810 361 N CB -0.287 38.279 38.487 0.132 0.000 1.140 361 N HN -0.013 nan 8.380 nan 0.000 0.504 362 G N -0.555 108.158 108.800 -0.144 0.000 2.143 362 G HA2 -0.299 3.661 3.960 0.000 0.000 0.249 362 G HA3 -0.299 3.661 3.960 0.000 0.000 0.249 362 G C -0.737 173.923 174.900 -0.399 0.000 0.981 362 G CA 0.234 45.181 45.100 -0.254 0.000 0.665 362 G HN 0.307 nan 8.290 nan 0.000 0.528 363 Y N 1.271 121.650 120.300 0.132 0.000 2.496 363 Y HA 0.497 5.047 4.550 0.000 0.000 0.331 363 Y C 0.556 176.500 175.900 0.075 0.000 1.140 363 Y CA -1.366 56.767 58.100 0.055 0.000 1.166 363 Y CB 0.918 39.361 38.460 -0.029 0.000 1.249 363 Y HN 0.244 nan 8.280 nan 0.000 0.479 364 D N 0.242 120.644 120.400 0.003 0.000 2.343 364 D HA 0.049 4.689 4.640 0.000 0.000 0.255 364 D C -0.302 176.075 176.300 0.129 0.000 1.187 364 D CA -0.349 53.577 54.000 -0.124 0.000 0.875 364 D CB 0.422 40.761 40.800 -0.769 0.000 1.136 364 D HN 0.881 nan 8.370 nan 0.000 0.469 365 N N 0.931 119.810 118.700 0.298 0.000 2.241 365 N HA 0.198 4.938 4.740 0.000 0.000 0.238 365 N C 0.580 176.276 175.510 0.310 0.000 1.244 365 N CA -0.920 52.298 53.050 0.279 0.000 0.880 365 N CB 0.814 39.462 38.487 0.269 0.000 1.179 365 N HN 0.362 nan 8.380 nan 0.000 0.513 366 G N 0.772 109.739 108.800 0.278 0.000 2.525 366 G HA2 0.423 4.383 3.960 0.000 0.000 0.287 366 G HA3 0.423 4.383 3.960 0.000 0.000 0.287 366 G C -0.105 174.848 174.900 0.089 0.000 1.350 366 G CA -0.886 44.277 45.100 0.105 0.000 1.039 366 G HN 0.233 nan 8.290 nan 0.000 0.513 367 I N 1.458 122.014 120.570 -0.024 0.000 2.278 367 I HA 0.203 4.373 4.170 0.000 0.000 0.300 367 I C 0.263 176.433 176.117 0.088 0.000 1.174 367 I CA 0.197 61.456 61.300 -0.070 0.000 1.347 367 I CB -0.607 37.313 38.000 -0.133 0.000 1.473 367 I HN 0.287 nan 8.210 nan 0.000 0.595 368 I N 2.317 122.984 120.570 0.161 0.000 2.750 368 I HA 0.571 4.741 4.170 0.000 0.000 0.308 368 I C -1.139 175.217 176.117 0.399 0.000 1.016 368 I CA -0.573 60.895 61.300 0.279 0.000 1.098 368 I CB 2.666 40.823 38.000 0.262 0.000 1.279 368 I HN 0.546 nan 8.210 nan 0.000 0.454 369 W N 5.606 127.004 121.300 0.164 0.000 2.534 369 W HA 0.475 5.135 4.660 0.000 0.000 0.292 369 W C -0.061 176.507 176.519 0.080 0.000 1.027 369 W CA -0.595 56.836 57.345 0.144 0.000 1.304 369 W CB 2.139 31.700 29.460 0.169 0.000 1.187 369 W HN 0.882 nan 8.180 nan 0.000 0.356 370 A N 2.133 124.834 122.820 -0.199 0.000 2.178 370 A HA -0.177 4.143 4.320 0.000 0.000 0.218 370 A C 1.710 178.834 177.584 -0.767 0.000 1.157 370 A CA 2.283 54.014 52.037 -0.510 0.000 0.689 370 A CB -0.446 18.091 19.000 -0.772 0.000 0.787 370 A HN 0.505 nan 8.150 nan 0.000 0.465 371 T N -6.924 107.388 114.554 -0.403 0.000 3.086 371 T HA 0.088 4.438 4.350 0.000 0.000 0.250 371 T C 0.921 175.733 174.700 0.188 0.000 1.074 371 T CA 0.492 62.507 62.100 -0.142 0.000 0.988 371 T CB -0.139 68.687 68.868 -0.070 0.000 0.988 371 T HN 0.594 nan 8.240 nan 0.000 0.530 372 W N 1.428 122.756 121.300 0.046 0.000 3.520 372 W HA 0.469 5.129 4.660 0.000 0.000 0.223 372 W C -0.461 176.078 176.519 0.034 0.000 1.110 372 W CA -0.139 57.278 57.345 0.119 0.000 1.552 372 W CB 0.905 30.508 29.460 0.238 0.000 0.775 372 W HN -0.166 nan 8.180 nan 0.000 0.794 373 K N -0.067 120.360 120.400 0.045 0.000 2.495 373 K HA 0.282 4.602 4.320 0.000 0.000 0.268 373 K C -0.205 176.375 176.600 -0.034 0.000 1.008 373 K CA -0.550 55.658 56.287 -0.132 0.000 0.882 373 K CB 1.003 33.412 32.500 -0.151 0.000 1.443 373 K HN -0.239 nan 8.250 nan 0.000 0.447 374 T N -0.298 114.255 114.554 -0.002 0.000 2.724 374 T HA -0.023 4.328 4.350 0.000 0.000 0.324 374 T C 1.294 176.059 174.700 0.109 0.000 1.071 374 T CA 0.321 62.464 62.100 0.072 0.000 1.061 374 T CB 0.418 69.366 68.868 0.134 0.000 0.990 374 T HN 0.672 nan 8.240 nan 0.000 0.543 375 R N 0.962 121.507 120.500 0.075 0.000 2.316 375 R HA 0.027 4.367 4.340 0.000 0.000 0.202 375 R C 0.962 177.039 176.300 -0.373 0.000 1.029 375 R CA 0.559 56.586 56.100 -0.123 0.000 1.018 375 R CB 0.041 30.113 30.300 -0.380 0.000 0.888 375 R HN 0.661 nan 8.270 nan 0.000 0.471 376 W N 0.439 121.722 121.300 -0.028 0.000 2.862 376 W HA 0.242 4.902 4.660 0.000 0.000 0.426 376 W C -0.966 175.522 176.519 -0.051 0.000 0.950 376 W CA -0.926 56.204 57.345 -0.358 0.000 2.150 376 W CB 0.119 29.298 29.460 -0.469 0.000 1.161 376 W HN -0.011 nan 8.180 nan 0.000 0.696 377 Y N 0.633 121.066 120.300 0.220 0.000 2.350 377 Y HA 0.426 4.977 4.550 0.000 0.000 0.338 377 Y C -0.289 175.807 175.900 0.325 0.000 0.961 377 Y CA -0.350 57.893 58.100 0.239 0.000 1.100 377 Y CB 1.528 40.048 38.460 0.100 0.000 1.179 377 Y HN -0.314 nan 8.280 nan 0.000 0.454 378 S N 7.101 122.821 115.700 0.034 0.000 2.437 378 S HA 0.538 5.008 4.470 0.000 0.000 0.305 378 S C -0.437 174.122 174.600 -0.067 0.000 1.109 378 S CA -0.924 57.286 58.200 0.016 0.000 1.099 378 S CB 0.170 63.353 63.200 -0.028 0.000 1.004 378 S HN 0.638 nan 8.310 nan 0.000 0.475 379 M N 3.976 123.600 119.600 0.039 0.000 2.232 379 M HA 0.220 4.700 4.480 0.000 0.000 0.321 379 M C 1.453 177.666 176.300 -0.146 0.000 1.101 379 M CA 0.270 55.600 55.300 0.051 0.000 1.181 379 M CB 0.064 32.725 32.600 0.103 0.000 1.432 379 M HN 0.698 nan 8.290 nan 0.000 0.457 380 K N 1.162 121.317 120.400 -0.410 0.000 2.099 380 K HA 0.060 4.380 4.320 0.000 0.000 0.203 380 K C 0.071 176.499 176.600 -0.287 0.000 1.047 380 K CA 1.099 56.896 56.287 -0.816 0.000 0.963 380 K CB 0.537 32.188 32.500 -1.415 0.000 0.759 380 K HN 0.512 nan 8.250 nan 0.000 0.451 381 K N 0.207 120.488 120.400 -0.198 0.000 2.395 381 K HA 0.332 4.652 4.320 0.000 0.000 0.247 381 K C -1.200 175.332 176.600 -0.114 0.000 0.973 381 K CA -0.659 55.554 56.287 -0.123 0.000 0.828 381 K CB 2.369 34.784 32.500 -0.140 0.000 1.272 381 K HN -0.113 nan 8.250 nan 0.000 0.439 382 T N 0.162 114.635 114.554 -0.135 0.000 2.894 382 T HA 0.410 4.760 4.350 0.000 0.000 0.309 382 T C -1.385 173.188 174.700 -0.212 0.000 1.208 382 T CA -0.728 61.269 62.100 -0.172 0.000 1.016 382 T CB 1.989 70.763 68.868 -0.156 0.000 1.192 382 T HN 0.656 nan 8.240 nan 0.000 0.491 383 T N 1.729 116.132 114.554 -0.252 0.000 3.041 383 T HA 0.672 5.022 4.350 0.000 0.000 0.321 383 T C -1.676 172.817 174.700 -0.345 0.000 1.184 383 T CA -0.713 61.210 62.100 -0.296 0.000 1.050 383 T CB 0.864 69.565 68.868 -0.279 0.000 1.159 383 T HN 0.536 nan 8.240 nan 0.000 0.469 384 M N 5.103 124.432 119.600 -0.451 0.000 2.190 384 M HA 0.559 5.039 4.480 0.000 0.000 0.312 384 M C -0.540 175.293 176.300 -0.779 0.000 0.990 384 M CA -0.792 54.133 55.300 -0.624 0.000 0.927 384 M CB 2.218 34.370 32.600 -0.747 0.000 1.571 384 M HN 0.710 nan 8.290 nan 0.000 0.427 385 K N 3.735 123.861 120.400 -0.456 0.000 2.509 385 K HA 0.920 5.240 4.320 0.000 0.000 0.266 385 K C -1.418 175.319 176.600 0.229 0.000 0.987 385 K CA -0.958 55.260 56.287 -0.115 0.000 0.868 385 K CB 2.664 35.131 32.500 -0.056 0.000 1.421 385 K HN 0.824 nan 8.250 nan 0.000 0.444 386 I N -1.658 119.200 120.570 0.479 0.000 2.894 386 I HA 0.706 4.876 4.170 0.000 0.000 0.302 386 I C -1.234 175.139 176.117 0.426 0.000 1.188 386 I CA -1.247 60.361 61.300 0.514 0.000 1.014 386 I CB 2.204 40.527 38.000 0.538 0.000 1.242 386 I HN 0.799 nan 8.210 nan 0.000 0.430 387 I N 3.320 123.947 120.570 0.096 0.000 2.842 387 I HA 0.468 4.638 4.170 0.000 0.000 0.297 387 I C -2.737 172.845 176.117 -0.893 0.000 1.380 387 I CA -2.106 58.922 61.300 -0.453 0.000 1.018 387 I CB 3.396 40.832 38.000 -0.941 0.000 1.311 387 I HN 0.411 nan 8.210 nan 0.000 0.439 388 P HA -0.045 nan 4.420 nan 0.000 0.261 388 P C 0.116 177.193 177.300 -0.372 0.000 1.173 388 P CA 0.264 62.851 63.100 -0.854 0.000 0.760 388 P CB 0.197 31.614 31.700 -0.470 0.000 0.783 389 F N 4.757 124.506 119.950 -0.334 0.000 2.216 389 F HA -0.176 4.351 4.527 0.000 0.000 0.300 389 F C 1.827 177.531 175.800 -0.159 0.000 1.085 389 F CA 1.407 59.291 58.000 -0.194 0.000 1.326 389 F CB -0.751 38.198 39.000 -0.085 0.000 1.027 389 F HN 0.360 nan 8.300 nan 0.000 0.497 390 N N -0.111 118.454 118.700 -0.225 0.000 2.430 390 N HA -0.186 4.554 4.740 0.000 0.000 0.186 390 N C 1.474 176.811 175.510 -0.289 0.000 1.032 390 N CA 0.307 53.183 53.050 -0.289 0.000 0.893 390 N CB -0.198 38.187 38.487 -0.171 0.000 0.957 390 N HN 0.177 nan 8.380 nan 0.000 0.442 391 R N 0.634 120.963 120.500 -0.285 0.000 2.743 391 R HA 0.278 4.618 4.340 0.000 0.000 0.167 391 R C 1.320 177.464 176.300 -0.260 0.000 0.873 391 R CA -0.750 55.185 56.100 -0.276 0.000 1.366 391 R CB -0.914 29.176 30.300 -0.350 0.000 0.940 391 R HN 0.041 nan 8.270 nan 0.000 0.545 392 L N 0.710 121.785 121.223 -0.246 0.000 2.249 392 L HA -0.037 4.303 4.340 0.000 0.000 0.165 392 L C -0.049 176.774 176.870 -0.079 0.000 0.852 392 L CA 1.975 56.734 54.840 -0.135 0.000 1.702 392 L CB -0.927 41.106 42.059 -0.044 0.000 1.799 392 L HN 0.924 nan 8.230 nan 0.000 0.494 393 T N 0.438 115.048 114.554 0.094 0.000 3.177 393 T HA -0.183 4.167 4.350 0.000 0.000 0.439 393 T C 0.548 175.327 174.700 0.132 0.000 0.771 393 T CA 0.523 62.744 62.100 0.201 0.000 2.254 393 T CB -2.105 66.920 68.868 0.263 0.000 1.667 393 T HN 0.629 nan 8.240 nan 0.000 0.619 394 I N -2.613 117.995 120.570 0.064 0.000 6.045 394 I HA -0.257 3.913 4.170 0.000 0.000 0.133 394 I C 1.222 177.316 176.117 -0.038 0.000 1.812 394 I CA 1.022 62.342 61.300 0.033 0.000 2.105 394 I CB -2.460 35.586 38.000 0.077 0.000 3.414 394 I HN 0.899 nan 8.210 nan 0.000 0.192 395 G N 0.819 109.543 108.800 -0.127 0.000 2.580 395 G HA2 0.469 4.429 3.960 0.000 0.000 0.278 395 G HA3 0.469 4.429 3.960 0.000 0.000 0.278 395 G C 0.547 175.295 174.900 -0.252 0.000 1.212 395 G CA -0.108 44.805 45.100 -0.312 0.000 0.939 395 G HN 0.351 nan 8.290 nan 0.000 0.513 396 E N -0.395 119.617 120.200 -0.315 0.000 3.607 396 E HA 0.413 4.763 4.350 0.000 0.000 0.550 396 E C 1.246 177.748 176.600 -0.163 0.000 0.246 396 E CA 0.452 56.729 56.400 -0.206 0.000 3.269 396 E CB -0.438 29.141 29.700 -0.203 0.000 2.315 396 E HN 0.627 nan 8.360 nan 0.000 0.350 397 G N 0.000 108.712 108.800 -0.147 0.000 5.446 397 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 397 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 397 G CA 0.000 45.028 45.100 -0.120 0.000 0.502 397 G HN 0.000 nan 8.290 nan 0.000 0.925