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 2oxu_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 106 G C 0.000 174.826 174.900 -0.124 0.000 0.946 106 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 107 P HA 0.562 nan 4.420 nan 0.000 0.271 107 P C -0.207 176.954 177.300 -0.232 0.000 1.218 107 P CA -0.254 62.733 63.100 -0.189 0.000 0.780 107 P CB 1.457 33.027 31.700 -0.216 0.000 0.901 108 V N -2.080 117.687 119.914 -0.245 0.000 3.078 108 V HA 0.540 4.678 4.120 0.031 0.000 0.311 108 V C -0.818 175.179 176.094 -0.162 0.000 1.138 108 V CA -1.443 60.724 62.300 -0.221 0.000 1.007 108 V CB 1.363 32.992 31.823 -0.322 0.000 1.045 108 V HN 0.518 nan 8.190 nan 0.000 0.432 109 W N 1.136 122.567 121.300 0.218 0.000 2.210 109 W HA 0.553 5.231 4.660 0.030 0.000 0.330 109 W C 1.212 177.812 176.519 0.135 0.000 1.334 109 W CA -0.392 57.059 57.345 0.177 0.000 1.227 109 W CB 0.524 30.100 29.460 0.192 0.000 1.178 109 W HN 0.504 nan 8.180 nan 0.000 0.560 110 R N 2.526 123.192 120.500 0.277 0.000 2.609 110 R HA 0.119 4.478 4.340 0.031 0.000 0.326 110 R C -0.201 176.114 176.300 0.025 0.000 1.090 110 R CA -0.178 55.985 56.100 0.106 0.000 1.072 110 R CB -0.120 30.213 30.300 0.055 0.000 1.330 110 R HN 0.444 nan 8.270 nan 0.000 0.572 111 K N -1.493 118.924 120.400 0.028 0.000 2.556 111 K HA 0.304 4.643 4.320 0.031 0.000 0.274 111 K C -0.336 176.162 176.600 -0.169 0.000 0.966 111 K CA -0.957 55.265 56.287 -0.109 0.000 0.865 111 K CB 1.256 33.769 32.500 0.021 0.000 1.444 111 K HN -0.157 nan 8.250 nan 0.000 0.433 112 H N 0.058 119.108 119.070 -0.034 0.000 2.520 112 H HA 0.103 4.677 4.556 0.030 0.000 0.279 112 H C -0.227 174.865 175.328 -0.394 0.000 0.990 112 H CA 0.563 56.474 56.048 -0.228 0.000 1.288 112 H CB 0.113 29.691 29.762 -0.307 0.000 1.446 112 H HN 0.431 nan 8.280 nan 0.000 0.538 113 Y N 1.657 121.914 120.300 -0.072 0.000 2.425 113 Y HA 0.240 4.808 4.550 0.031 0.000 0.347 113 Y C 0.256 176.023 175.900 -0.221 0.000 0.976 113 Y CA -0.389 57.620 58.100 -0.152 0.000 1.190 113 Y CB 0.827 39.231 38.460 -0.092 0.000 1.136 113 Y HN -0.085 nan 8.280 nan 0.000 0.517 114 I N 3.470 123.919 120.570 -0.201 0.000 2.474 114 I HA 0.311 4.500 4.170 0.031 0.000 0.294 114 I C 0.155 176.206 176.117 -0.110 0.000 1.005 114 I CA -0.793 60.347 61.300 -0.267 0.000 1.113 114 I CB 1.799 39.555 38.000 -0.406 0.000 1.289 114 I HN 0.518 nan 8.210 nan 0.000 0.436 115 T N 3.445 117.928 114.554 -0.118 0.000 2.925 115 T HA 0.756 5.125 4.350 0.031 0.000 0.285 115 T C -0.702 173.984 174.700 -0.023 0.000 1.021 115 T CA -0.562 61.487 62.100 -0.085 0.000 1.042 115 T CB 1.802 70.610 68.868 -0.100 0.000 1.037 115 T HN 0.501 nan 8.240 nan 0.000 0.481 116 Y N -0.324 119.871 120.300 -0.174 0.000 2.576 116 Y HA 0.831 5.401 4.550 0.033 0.000 0.346 116 Y C -0.609 175.262 175.900 -0.047 0.000 1.018 116 Y CA -1.568 56.461 58.100 -0.119 0.000 1.050 116 Y CB 1.809 40.133 38.460 -0.225 0.000 1.280 116 Y HN 0.952 nan 8.280 nan 0.000 0.474 117 R N 3.071 123.651 120.500 0.134 0.000 2.621 117 R HA 0.603 4.961 4.340 0.031 0.000 0.284 117 R C -1.947 174.436 176.300 0.137 0.000 0.998 117 R CA -0.795 55.336 56.100 0.052 0.000 0.895 117 R CB 1.613 31.929 30.300 0.027 0.000 1.195 117 R HN 0.964 nan 8.270 nan 0.000 0.450 118 I N 4.538 125.160 120.570 0.087 0.000 2.291 118 I HA 0.044 4.232 4.170 0.031 0.000 0.292 118 I C 1.095 177.191 176.117 -0.036 0.000 1.064 118 I CA -0.243 61.046 61.300 -0.018 0.000 1.269 118 I CB 1.174 39.059 38.000 -0.192 0.000 1.418 118 I HN 0.760 nan 8.210 nan 0.000 0.485 119 N N 5.640 124.344 118.700 0.006 0.000 2.120 119 N HA -0.146 4.613 4.740 0.031 0.000 0.188 119 N C 0.170 175.717 175.510 0.061 0.000 1.024 119 N CA 1.295 54.373 53.050 0.047 0.000 0.852 119 N CB 0.286 38.810 38.487 0.062 0.000 1.003 119 N HN 0.788 nan 8.380 nan 0.000 0.424 120 N N -2.300 116.420 118.700 0.033 0.000 2.823 120 N HA 0.068 4.826 4.740 0.031 0.000 0.251 120 N C -1.909 173.610 175.510 0.015 0.000 1.392 120 N CA -0.585 52.529 53.050 0.107 0.000 0.864 120 N CB 0.487 39.061 38.487 0.145 0.000 1.481 120 N HN -0.023 nan 8.380 nan 0.000 0.508 121 Y N -0.229 120.095 120.300 0.040 0.000 2.364 121 Y HA 0.346 4.916 4.550 0.034 0.000 0.340 121 Y C 1.023 176.698 175.900 -0.376 0.000 0.975 121 Y CA -0.629 57.381 58.100 -0.151 0.000 1.089 121 Y CB 2.008 40.407 38.460 -0.102 0.000 1.192 121 Y HN 0.577 nan 8.280 nan 0.000 0.454 122 T N 5.317 119.359 114.554 -0.854 0.000 2.928 122 T HA 0.053 4.422 4.350 0.031 0.000 0.305 122 T C -1.423 173.132 174.700 -0.243 0.000 1.035 122 T CA -1.221 60.477 62.100 -0.669 0.000 1.145 122 T CB 0.560 68.838 68.868 -0.983 0.000 0.963 122 T HN 0.512 nan 8.240 nan 0.000 0.545 123 P HA 0.094 nan 4.420 nan 0.000 0.245 123 P C 0.421 177.726 177.300 0.009 0.000 1.212 123 P CA 0.309 63.398 63.100 -0.019 0.000 0.774 123 P CB 0.257 31.973 31.700 0.026 0.000 0.999 124 D N -0.481 119.901 120.400 -0.030 0.000 2.264 124 D HA 0.025 4.683 4.640 0.031 0.000 0.208 124 D C 1.076 177.289 176.300 -0.145 0.000 0.966 124 D CA 1.123 55.079 54.000 -0.073 0.000 0.864 124 D CB -0.010 40.590 40.800 -0.334 0.000 0.933 124 D HN 0.299 nan 8.370 nan 0.000 0.499 125 M N -0.009 119.525 119.600 -0.110 0.000 2.619 125 M HA 0.242 4.741 4.480 0.031 0.000 0.297 125 M C -0.622 175.658 176.300 -0.035 0.000 1.229 125 M CA -0.923 54.330 55.300 -0.079 0.000 0.860 125 M CB 2.266 34.809 32.600 -0.095 0.000 1.741 125 M HN -0.344 nan 8.290 nan 0.000 0.462 126 N N 1.648 120.342 118.700 -0.010 0.000 2.454 126 N HA 0.084 4.843 4.740 0.031 0.000 0.254 126 N C 0.623 176.122 175.510 -0.019 0.000 1.228 126 N CA 0.015 53.057 53.050 -0.015 0.000 0.900 126 N CB 0.819 39.305 38.487 -0.002 0.000 1.089 126 N HN 0.516 nan 8.380 nan 0.000 0.449 127 R N 2.097 122.553 120.500 -0.074 0.000 2.096 127 R HA -0.211 4.148 4.340 0.031 0.000 0.240 127 R C 1.729 178.022 176.300 -0.012 0.000 1.139 127 R CA 1.566 57.578 56.100 -0.146 0.000 0.952 127 R CB -0.545 29.551 30.300 -0.340 0.000 0.854 127 R HN 0.785 nan 8.270 nan 0.000 0.436 128 E N 0.583 120.777 120.200 -0.009 0.000 2.153 128 E HA -0.178 4.191 4.350 0.031 0.000 0.194 128 E C 0.803 177.466 176.600 0.106 0.000 0.988 128 E CA 1.316 57.743 56.400 0.045 0.000 0.811 128 E CB -0.155 29.548 29.700 0.006 0.000 0.746 128 E HN 0.222 nan 8.360 nan 0.000 0.466 129 D N 1.069 121.521 120.400 0.086 0.000 2.183 129 D HA -0.071 4.587 4.640 0.031 0.000 0.203 129 D C 2.206 178.592 176.300 0.143 0.000 0.969 129 D CA 0.840 54.911 54.000 0.118 0.000 0.842 129 D CB -0.000 40.843 40.800 0.072 0.000 0.957 129 D HN 0.114 nan 8.370 nan 0.000 0.484 130 V N 1.615 121.610 119.914 0.135 0.000 2.295 130 V HA -0.218 3.920 4.120 0.031 0.000 0.246 130 V C 1.935 178.139 176.094 0.183 0.000 1.049 130 V CA 1.699 64.082 62.300 0.139 0.000 1.024 130 V CB -0.413 31.535 31.823 0.209 0.000 0.648 130 V HN 0.053 nan 8.190 nan 0.000 0.447 131 D N -1.052 119.514 120.400 0.277 0.000 2.116 131 D HA -0.230 4.429 4.640 0.031 0.000 0.193 131 D C 1.943 178.394 176.300 0.252 0.000 0.998 131 D CA 1.838 56.008 54.000 0.283 0.000 0.836 131 D CB -0.323 40.642 40.800 0.276 0.000 0.951 131 D HN 0.599 nan 8.370 nan 0.000 0.449 132 Y N 1.099 121.463 120.300 0.106 0.000 2.200 132 Y HA -0.137 4.433 4.550 0.033 0.000 0.290 132 Y C 2.343 178.286 175.900 0.072 0.000 1.137 132 Y CA 1.598 59.745 58.100 0.079 0.000 1.163 132 Y CB -0.087 38.398 38.460 0.042 0.000 0.988 132 Y HN -0.048 nan 8.280 nan 0.000 0.518 133 A N 0.456 123.322 122.820 0.076 0.000 1.883 133 A HA -0.207 4.132 4.320 0.031 0.000 0.217 133 A C 2.064 179.648 177.584 0.000 0.000 1.186 133 A CA 1.977 54.037 52.037 0.037 0.000 0.624 133 A CB -0.886 18.159 19.000 0.075 0.000 0.822 133 A HN 0.502 nan 8.150 nan 0.000 0.444 134 I N -0.479 120.068 120.570 -0.039 0.000 2.252 134 I HA -0.166 4.023 4.170 0.031 0.000 0.245 134 I C 2.528 178.616 176.117 -0.048 0.000 1.102 134 I CA 1.662 62.891 61.300 -0.118 0.000 1.385 134 I CB -1.288 36.664 38.000 -0.080 0.000 1.064 134 I HN 0.472 nan 8.210 nan 0.000 0.414 135 R N 1.227 121.763 120.500 0.060 0.000 2.083 135 R HA -0.196 4.163 4.340 0.031 0.000 0.237 135 R C 2.230 178.535 176.300 0.009 0.000 1.137 135 R CA 1.487 57.656 56.100 0.114 0.000 0.951 135 R CB 0.017 30.395 30.300 0.131 0.000 0.851 135 R HN 0.140 nan 8.270 nan 0.000 0.434 136 K N 0.201 120.506 120.400 -0.159 0.000 2.147 136 K HA -0.066 4.272 4.320 0.031 0.000 0.205 136 K C 1.968 178.644 176.600 0.126 0.000 1.049 136 K CA 1.299 57.512 56.287 -0.123 0.000 0.936 136 K CB -0.329 31.929 32.500 -0.404 0.000 0.722 136 K HN 0.315 nan 8.250 nan 0.000 0.446 137 A N 0.379 123.234 122.820 0.059 0.000 1.898 137 A HA -0.097 4.242 4.320 0.031 0.000 0.216 137 A C 2.129 179.547 177.584 -0.276 0.000 1.181 137 A CA 1.082 52.979 52.037 -0.234 0.000 0.620 137 A CB -0.719 18.016 19.000 -0.443 0.000 0.819 137 A HN 0.208 nan 8.150 nan 0.000 0.442 138 F N 0.087 119.890 119.950 -0.244 0.000 2.171 138 F HA -0.217 4.331 4.527 0.035 0.000 0.300 138 F C 2.789 178.556 175.800 -0.055 0.000 1.090 138 F CA 1.774 59.547 58.000 -0.379 0.000 1.293 138 F CB -0.268 38.346 39.000 -0.643 0.000 1.013 138 F HN 0.276 nan 8.300 nan 0.000 0.486 139 Q N -0.220 119.690 119.800 0.184 0.000 2.135 139 Q HA -0.183 4.176 4.340 0.031 0.000 0.204 139 Q C 2.367 178.434 176.000 0.112 0.000 0.981 139 Q CA 1.595 57.505 55.803 0.177 0.000 0.856 139 Q CB -0.464 28.339 28.738 0.109 0.000 0.902 139 Q HN 0.271 nan 8.270 nan 0.000 0.425 140 V N -0.360 119.551 119.914 -0.006 0.000 2.324 140 V HA -0.279 3.860 4.120 0.031 0.000 0.250 140 V C 1.498 177.465 176.094 -0.211 0.000 1.060 140 V CA 2.064 64.261 62.300 -0.172 0.000 1.042 140 V CB -0.523 31.058 31.823 -0.403 0.000 0.650 140 V HN 0.499 nan 8.190 nan 0.000 0.450 141 W N -0.055 121.309 121.300 0.107 0.000 2.576 141 W HA -0.037 4.642 4.660 0.031 0.000 0.275 141 W C 2.787 179.433 176.519 0.211 0.000 1.241 141 W CA 0.807 58.237 57.345 0.143 0.000 1.328 141 W CB -0.516 29.014 29.460 0.118 0.000 1.092 141 W HN 0.280 nan 8.180 nan 0.000 0.586 142 S N 0.247 116.250 115.700 0.505 0.000 2.447 142 S HA -0.165 4.323 4.470 0.031 0.000 0.233 142 S C 1.506 176.203 174.600 0.162 0.000 1.006 142 S CA 1.142 59.529 58.200 0.312 0.000 0.957 142 S CB -0.615 62.774 63.200 0.315 0.000 0.773 142 S HN 0.193 nan 8.310 nan 0.000 0.507 143 N N 1.855 120.644 118.700 0.147 0.000 2.289 143 N HA -0.048 4.710 4.740 0.031 0.000 0.184 143 N C 1.439 176.995 175.510 0.077 0.000 1.016 143 N CA 1.568 54.669 53.050 0.083 0.000 0.872 143 N CB -0.227 38.291 38.487 0.051 0.000 0.973 143 N HN 0.684 nan 8.380 nan 0.000 0.433 144 V N -3.634 116.351 119.914 0.119 0.000 3.253 144 V HA 0.388 4.527 4.120 0.031 0.000 0.320 144 V C 0.342 176.524 176.094 0.146 0.000 1.442 144 V CA -0.025 62.349 62.300 0.122 0.000 1.097 144 V CB -0.083 31.823 31.823 0.138 0.000 1.008 144 V HN 0.173 nan 8.190 nan 0.000 0.463 145 T N -3.525 111.104 114.554 0.124 0.000 2.812 145 T HA 0.645 5.014 4.350 0.031 0.000 0.294 145 T C -2.788 171.911 174.700 -0.001 0.000 1.159 145 T CA -1.147 61.010 62.100 0.094 0.000 1.008 145 T CB 1.613 70.531 68.868 0.083 0.000 1.289 145 T HN -0.001 nan 8.240 nan 0.000 0.514 146 P HA 0.318 nan 4.420 nan 0.000 0.253 146 P C -0.035 177.107 177.300 -0.264 0.000 1.260 146 P CA -0.126 62.854 63.100 -0.201 0.000 0.800 146 P CB -0.154 31.343 31.700 -0.339 0.000 1.162 147 L N 0.211 121.295 121.223 -0.230 0.000 2.439 147 L HA 0.204 4.563 4.340 0.031 0.000 0.269 147 L C 0.870 177.409 176.870 -0.551 0.000 1.179 147 L CA 0.057 54.635 54.840 -0.437 0.000 0.828 147 L CB 0.363 42.068 42.059 -0.589 0.000 1.106 147 L HN -0.203 nan 8.230 nan 0.000 0.467 148 K N 3.054 123.037 120.400 -0.696 0.000 2.397 148 K HA 0.541 4.880 4.320 0.031 0.000 0.253 148 K C -1.213 175.014 176.600 -0.620 0.000 0.932 148 K CA -0.464 55.512 56.287 -0.518 0.000 0.795 148 K CB 2.086 34.359 32.500 -0.378 0.000 1.159 148 K HN 0.173 nan 8.250 nan 0.000 0.424 149 F N 0.257 120.183 119.950 -0.040 0.000 2.495 149 F HA 0.413 4.959 4.527 0.032 0.000 0.327 149 F C 0.348 176.129 175.800 -0.031 0.000 1.103 149 F CA -0.558 57.384 58.000 -0.097 0.000 0.949 149 F CB 2.122 40.981 39.000 -0.235 0.000 1.142 149 F HN 0.190 nan 8.300 nan 0.000 0.457 150 S N 1.989 117.735 115.700 0.078 0.000 2.557 150 S HA 0.364 4.852 4.470 0.031 0.000 0.291 150 S C -0.837 173.510 174.600 -0.421 0.000 1.116 150 S CA -1.060 57.094 58.200 -0.077 0.000 0.992 150 S CB 1.843 65.011 63.200 -0.052 0.000 1.028 150 S HN 0.548 nan 8.310 nan 0.000 0.484 151 K N 3.660 123.688 120.400 -0.621 0.000 2.297 151 K HA 0.457 4.796 4.320 0.031 0.000 0.286 151 K C -0.354 175.996 176.600 -0.416 0.000 1.053 151 K CA -0.399 55.330 56.287 -0.931 0.000 0.940 151 K CB 0.167 32.254 32.500 -0.688 0.000 1.019 151 K HN 0.719 nan 8.250 nan 0.000 0.475 152 I N 1.077 121.438 120.570 -0.348 0.000 2.693 152 I HA 0.349 4.538 4.170 0.031 0.000 0.303 152 I C -0.408 175.643 176.117 -0.109 0.000 1.025 152 I CA -0.775 60.422 61.300 -0.171 0.000 1.086 152 I CB 2.178 40.102 38.000 -0.126 0.000 1.268 152 I HN 0.654 nan 8.210 nan 0.000 0.440 153 N N 1.258 119.925 118.700 -0.055 0.000 2.220 153 N HA 0.112 4.870 4.740 0.031 0.000 0.195 153 N C -0.128 175.383 175.510 0.003 0.000 1.123 153 N CA 0.026 53.069 53.050 -0.012 0.000 0.874 153 N CB 0.845 39.333 38.487 0.002 0.000 0.995 153 N HN 0.759 nan 8.380 nan 0.000 0.498 154 T N -0.920 113.629 114.554 -0.010 0.000 2.843 154 T HA 0.588 4.956 4.350 0.031 0.000 0.302 154 T C -0.208 174.489 174.700 -0.005 0.000 1.232 154 T CA 0.216 62.316 62.100 0.000 0.000 1.009 154 T CB 1.230 70.098 68.868 0.001 0.000 1.254 154 T HN 0.305 nan 8.240 nan 0.000 0.504 155 G N 2.209 111.011 108.800 0.004 0.000 2.693 155 G HA2 -0.151 3.828 3.960 0.031 0.000 0.226 155 G HA3 -0.151 3.828 3.960 0.031 0.000 0.226 155 G C -0.173 174.733 174.900 0.010 0.000 1.354 155 G CA 0.004 45.106 45.100 0.004 0.000 0.873 155 G HN 0.985 nan 8.290 nan 0.000 0.562 156 M N 1.406 121.013 119.600 0.011 0.000 2.094 156 M HA 0.606 5.105 4.480 0.031 0.000 0.348 156 M C 0.686 176.995 176.300 0.015 0.000 1.267 156 M CA -0.015 55.298 55.300 0.022 0.000 1.125 156 M CB 0.132 32.748 32.600 0.026 0.000 1.527 156 M HN 1.412 nan 8.290 nan 0.000 0.447 157 A N 3.887 126.720 122.820 0.022 0.000 2.286 157 A HA 0.279 4.618 4.320 0.031 0.000 0.286 157 A C 0.552 178.156 177.584 0.034 0.000 1.097 157 A CA -0.601 51.443 52.037 0.012 0.000 0.821 157 A CB 0.437 19.450 19.000 0.022 0.000 1.076 157 A HN 0.896 nan 8.150 nan 0.000 0.490 158 D N 0.074 120.464 120.400 -0.016 0.000 2.097 158 D HA -0.053 4.605 4.640 0.031 0.000 0.195 158 D C 0.216 176.580 176.300 0.107 0.000 0.989 158 D CA 1.687 55.667 54.000 -0.034 0.000 0.827 158 D CB -0.004 40.544 40.800 -0.420 0.000 0.966 158 D HN 0.496 nan 8.370 nan 0.000 0.456 159 I N 1.587 122.225 120.570 0.113 0.000 2.390 159 I HA 0.141 4.329 4.170 0.031 0.000 0.283 159 I C -0.707 175.544 176.117 0.224 0.000 1.016 159 I CA -0.800 60.633 61.300 0.220 0.000 1.151 159 I CB 1.997 40.171 38.000 0.290 0.000 1.293 159 I HN -0.168 nan 8.210 nan 0.000 0.458 160 L N 8.423 129.767 121.223 0.203 0.000 2.276 160 L HA 0.434 4.793 4.340 0.031 0.000 0.286 160 L C -0.398 176.592 176.870 0.200 0.000 1.061 160 L CA -0.130 54.823 54.840 0.187 0.000 0.807 160 L CB 1.354 43.516 42.059 0.171 0.000 1.177 160 L HN 0.266 nan 8.230 nan 0.000 0.429 161 V N 6.297 126.311 119.914 0.166 0.000 2.383 161 V HA 0.505 4.643 4.120 0.031 0.000 0.275 161 V C -0.269 175.842 176.094 0.028 0.000 1.036 161 V CA -0.487 61.878 62.300 0.107 0.000 0.889 161 V CB 1.505 33.356 31.823 0.046 0.000 0.985 161 V HN 0.540 nan 8.190 nan 0.000 0.459 162 V N 5.478 125.402 119.914 0.017 0.000 2.656 162 V HA 0.545 4.684 4.120 0.031 0.000 0.307 162 V C -0.829 175.153 176.094 -0.187 0.000 1.051 162 V CA -0.686 61.589 62.300 -0.042 0.000 0.893 162 V CB 2.003 33.763 31.823 -0.106 0.000 0.999 162 V HN 0.645 nan 8.190 nan 0.000 0.426 163 F N 2.798 122.750 119.950 0.003 0.000 2.427 163 F HA 0.850 5.399 4.527 0.038 0.000 0.346 163 F C 0.480 176.297 175.800 0.029 0.000 1.120 163 F CA -0.180 57.830 58.000 0.016 0.000 1.033 163 F CB 1.878 40.851 39.000 -0.045 0.000 1.126 163 F HN 0.671 nan 8.300 nan 0.000 0.462 164 A N 3.874 126.815 122.820 0.202 0.000 2.610 164 A HA 0.900 5.239 4.320 0.031 0.000 0.291 164 A C -1.225 176.501 177.584 0.235 0.000 1.086 164 A CA -1.123 50.999 52.037 0.142 0.000 0.677 164 A CB 1.888 20.859 19.000 -0.048 0.000 1.278 164 A HN 0.819 nan 8.150 nan 0.000 0.414 165 R N 0.456 121.107 120.500 0.252 0.000 2.854 165 R HA 0.827 5.186 4.340 0.031 0.000 0.271 165 R C 0.661 177.169 176.300 0.347 0.000 0.994 165 R CA -0.200 56.084 56.100 0.306 0.000 0.945 165 R CB 0.994 31.414 30.300 0.200 0.000 1.194 165 R HN 2.417 nan 8.270 nan 0.000 0.476 166 G N 0.992 110.013 108.800 0.369 0.000 2.614 166 G HA2 -0.283 3.696 3.960 0.031 0.000 0.303 166 G HA3 -0.283 3.696 3.960 0.031 0.000 0.303 166 G C -0.077 175.013 174.900 0.316 0.000 1.270 166 G CA 0.121 45.395 45.100 0.289 0.000 0.988 166 G HN 1.074 nan 8.290 nan 0.000 0.551 167 A N 1.186 124.116 122.820 0.184 0.000 2.450 167 A HA 0.582 4.920 4.320 0.031 0.000 0.255 167 A C 0.763 178.440 177.584 0.154 0.000 1.096 167 A CA 1.032 53.124 52.037 0.092 0.000 0.778 167 A CB -0.127 18.892 19.000 0.032 0.000 1.031 167 A HN 1.922 nan 8.150 nan 0.000 0.494 168 H N 1.602 120.689 119.070 0.030 0.000 3.038 168 H HA 0.367 4.936 4.556 0.021 0.000 0.238 168 H C 0.595 175.947 175.328 0.041 0.000 1.246 168 H CA 0.236 56.307 56.048 0.038 0.000 0.966 168 H CB -0.398 29.391 29.762 0.044 0.000 2.394 168 H HN 1.609 nan 8.280 nan 0.000 0.633 169 G N 1.571 110.299 108.800 -0.119 0.000 2.131 169 G HA2 -0.251 3.728 3.960 0.031 0.000 0.223 169 G HA3 -0.251 3.728 3.960 0.031 0.000 0.223 169 G C -0.475 174.398 174.900 -0.045 0.000 0.990 169 G CA 0.317 45.389 45.100 -0.046 0.000 0.671 169 G HN 0.813 nan 8.290 nan 0.000 0.521 170 D N -1.743 118.573 120.400 -0.139 0.000 2.798 170 D HA 0.530 5.189 4.640 0.031 0.000 0.308 170 D C -0.019 176.231 176.300 -0.084 0.000 1.187 170 D CA -0.592 53.410 54.000 0.003 0.000 1.033 170 D CB -0.006 40.976 40.800 0.304 0.000 1.445 170 D HN -0.202 nan 8.370 nan 0.000 0.550 171 D N -1.499 118.887 120.400 -0.023 0.000 2.319 171 D HA 0.053 4.712 4.640 0.031 0.000 0.230 171 D C -0.218 175.749 176.300 -0.555 0.000 1.094 171 D CA 0.372 54.219 54.000 -0.256 0.000 0.856 171 D CB -0.054 40.586 40.800 -0.267 0.000 0.915 171 D HN 0.335 nan 8.370 nan 0.000 0.517 172 H N -0.241 118.629 119.070 -0.334 0.000 2.591 172 H HA 0.407 4.933 4.556 -0.051 0.000 0.241 172 H C 0.153 175.183 175.328 -0.497 0.000 1.292 172 H CA -0.556 55.177 56.048 -0.524 0.000 1.022 172 H CB 0.281 29.369 29.762 -1.124 0.000 1.875 172 H HN -0.030 nan 8.280 nan 0.000 0.570 173 A N 1.109 123.771 122.820 -0.263 0.000 2.587 173 A HA 0.081 4.420 4.320 0.031 0.000 0.235 173 A C 0.066 177.639 177.584 -0.017 0.000 1.044 173 A CA 0.380 52.339 52.037 -0.130 0.000 0.754 173 A CB -0.244 18.724 19.000 -0.054 0.000 0.968 173 A HN 0.393 nan 8.150 nan 0.000 0.509 174 F N 0.395 120.493 119.950 0.247 0.000 2.375 174 F HA 0.305 4.840 4.527 0.013 0.000 0.313 174 F C 1.192 177.057 175.800 0.108 0.000 1.176 174 F CA -0.052 58.052 58.000 0.172 0.000 1.142 174 F CB 1.100 40.205 39.000 0.175 0.000 1.275 174 F HN 0.716 nan 8.300 nan 0.000 0.544 175 D N -0.349 120.243 120.400 0.320 0.000 2.571 175 D HA 0.341 5.000 4.640 0.031 0.000 0.239 175 D C 0.463 176.830 176.300 0.112 0.000 1.267 175 D CA 0.114 54.215 54.000 0.168 0.000 0.823 175 D CB 0.146 41.025 40.800 0.133 0.000 1.056 175 D HN 0.776 nan 8.370 nan 0.000 0.494 176 G N 1.117 109.986 108.800 0.116 0.000 2.741 176 G HA2 -0.274 3.705 3.960 0.031 0.000 0.222 176 G HA3 -0.274 3.705 3.960 0.031 0.000 0.222 176 G C -0.412 174.497 174.900 0.015 0.000 1.364 176 G CA -0.458 44.679 45.100 0.062 0.000 0.866 176 G HN 0.516 nan 8.290 nan 0.000 0.555 177 K N 0.811 121.206 120.400 -0.009 0.000 2.489 177 K HA 0.463 4.801 4.320 0.031 0.000 0.278 177 K C 1.220 177.793 176.600 -0.046 0.000 1.000 177 K CA 1.388 57.646 56.287 -0.049 0.000 1.012 177 K CB -0.256 32.216 32.500 -0.047 0.000 0.903 177 K HN 2.560 nan 8.250 nan 0.000 0.485 178 G N 2.446 111.197 108.800 -0.081 0.000 2.681 178 G HA2 0.024 4.003 3.960 0.031 0.000 0.220 178 G HA3 0.024 4.003 3.960 0.031 0.000 0.220 178 G C 0.529 175.411 174.900 -0.031 0.000 1.353 178 G CA -0.391 44.673 45.100 -0.060 0.000 0.872 178 G HN 1.421 nan 8.290 nan 0.000 0.557 179 G N -0.674 108.122 108.800 -0.006 0.000 2.622 179 G HA2 -0.096 3.882 3.960 0.031 0.000 0.307 179 G HA3 -0.096 3.882 3.960 0.031 0.000 0.307 179 G C 0.576 175.490 174.900 0.023 0.000 1.226 179 G CA 0.753 45.864 45.100 0.019 0.000 0.997 179 G HN 1.821 nan 8.290 nan 0.000 0.551 180 I N 2.582 123.191 120.570 0.066 0.000 2.517 180 I HA 0.169 4.358 4.170 0.031 0.000 0.285 180 I C 1.767 177.910 176.117 0.043 0.000 1.106 180 I CA 0.385 61.750 61.300 0.108 0.000 1.402 180 I CB 0.570 38.708 38.000 0.231 0.000 1.399 180 I HN 0.450 nan 8.210 nan 0.000 0.535 181 L N 5.392 126.621 121.223 0.010 0.000 2.354 181 L HA 0.333 4.692 4.340 0.031 0.000 0.212 181 L C 0.822 177.695 176.870 0.005 0.000 1.091 181 L CA 0.333 55.149 54.840 -0.039 0.000 0.828 181 L CB -0.081 41.947 42.059 -0.053 0.000 0.973 181 L HN 0.783 nan 8.230 nan 0.000 0.461 182 A N -0.866 121.983 122.820 0.049 0.000 2.544 182 A HA 0.614 4.952 4.320 0.031 0.000 0.291 182 A C -1.659 176.027 177.584 0.170 0.000 1.055 182 A CA -0.525 51.501 52.037 -0.019 0.000 0.651 182 A CB 0.953 19.718 19.000 -0.392 0.000 1.296 182 A HN 0.395 nan 8.150 nan 0.000 0.431 183 H N -1.558 117.456 119.070 -0.093 0.000 3.014 183 H HA 0.925 5.500 4.556 0.032 0.000 0.337 183 H C -0.845 174.196 175.328 -0.478 0.000 1.320 183 H CA -0.375 55.520 56.048 -0.255 0.000 1.128 183 H CB 1.350 30.921 29.762 -0.319 0.000 1.862 183 H HN 1.869 nan 8.280 nan 0.000 0.536 184 A N 1.105 123.528 122.820 -0.661 0.000 2.572 184 A HA 0.620 4.959 4.320 0.031 0.000 0.295 184 A C -1.884 175.308 177.584 -0.654 0.000 1.072 184 A CA -0.834 50.797 52.037 -0.677 0.000 0.691 184 A CB 1.112 19.930 19.000 -0.303 0.000 1.291 184 A HN 0.426 nan 8.150 nan 0.000 0.404 185 F N 0.956 120.741 119.950 -0.275 0.000 2.399 185 F HA 0.563 5.137 4.527 0.077 0.000 0.334 185 F C 1.350 177.076 175.800 -0.123 0.000 1.097 185 F CA 0.201 58.088 58.000 -0.188 0.000 1.076 185 F CB 1.606 40.514 39.000 -0.152 0.000 1.162 185 F HN 0.764 nan 8.300 nan 0.000 0.495 186 G N 1.834 110.661 108.800 0.044 0.000 2.667 186 G HA2 0.355 4.333 3.960 0.031 0.000 0.250 186 G HA3 0.355 4.333 3.960 0.031 0.000 0.250 186 G C -2.747 172.072 174.900 -0.136 0.000 1.212 186 G CA -1.336 43.734 45.100 -0.049 0.000 0.874 186 G HN 0.331 nan 8.290 nan 0.000 0.561 187 P HA 0.333 nan 4.420 nan 0.000 0.264 187 P C 0.512 177.418 177.300 -0.657 0.000 1.183 187 P CA 1.060 63.599 63.100 -0.935 0.000 0.763 187 P CB 0.931 31.866 31.700 -1.276 0.000 0.807 188 G N 0.809 109.205 108.800 -0.674 0.000 2.321 188 G HA2 0.353 4.332 3.960 0.031 0.000 0.298 188 G HA3 0.353 4.332 3.960 0.031 0.000 0.298 188 G C -0.767 174.092 174.900 -0.068 0.000 1.385 188 G CA -0.375 44.553 45.100 -0.287 0.000 0.856 188 G HN 0.535 nan 8.290 nan 0.000 0.584 189 S N -0.440 115.250 115.700 -0.017 0.000 2.600 189 S HA 0.686 5.174 4.470 0.031 0.000 0.265 189 S C 1.587 176.197 174.600 0.017 0.000 1.325 189 S CA 1.026 59.253 58.200 0.045 0.000 1.002 189 S CB 1.006 64.219 63.200 0.022 0.000 0.921 189 S HN 2.836 nan 8.310 nan 0.000 0.554 190 G N 1.705 110.526 108.800 0.035 0.000 2.596 190 G HA2 -0.367 3.612 3.960 0.031 0.000 0.304 190 G HA3 -0.367 3.612 3.960 0.031 0.000 0.304 190 G C 0.667 175.558 174.900 -0.015 0.000 1.189 190 G CA 0.884 45.984 45.100 -0.001 0.000 0.986 190 G HN 1.736 nan 8.290 nan 0.000 0.548 191 I N 1.418 121.913 120.570 -0.125 0.000 2.756 191 I HA 0.397 4.586 4.170 0.031 0.000 0.262 191 I C 1.816 177.799 176.117 -0.223 0.000 1.225 191 I CA 0.942 62.095 61.300 -0.245 0.000 1.472 191 I CB -1.172 36.480 38.000 -0.580 0.000 1.094 191 I HN 0.983 nan 8.210 nan 0.000 0.454 192 G N 0.751 109.474 108.800 -0.128 0.000 2.287 192 G HA2 0.310 4.288 3.960 0.031 0.000 0.235 192 G HA3 0.310 4.288 3.960 0.031 0.000 0.235 192 G C 1.130 176.147 174.900 0.195 0.000 1.258 192 G CA 0.206 45.303 45.100 -0.005 0.000 0.884 192 G HN 1.061 nan 8.290 nan 0.000 0.518 193 G N 2.085 111.036 108.800 0.253 0.000 2.304 193 G HA2 -0.284 3.695 3.960 0.031 0.000 0.252 193 G HA3 -0.284 3.695 3.960 0.031 0.000 0.252 193 G C 0.333 175.404 174.900 0.286 0.000 1.014 193 G CA 0.527 45.881 45.100 0.424 0.000 0.619 193 G HN 0.841 nan 8.290 nan 0.000 0.525 194 D N 1.277 121.826 120.400 0.249 0.000 2.399 194 D HA 0.572 5.231 4.640 0.031 0.000 0.241 194 D C 0.505 176.783 176.300 -0.036 0.000 1.133 194 D CA 1.133 55.238 54.000 0.176 0.000 0.890 194 D CB 1.294 42.230 40.800 0.226 0.000 1.201 194 D HN 0.912 nan 8.370 nan 0.000 0.432 195 A N 2.581 125.368 122.820 -0.055 0.000 2.319 195 A HA 0.472 4.811 4.320 0.031 0.000 0.310 195 A C -0.981 176.492 177.584 -0.186 0.000 1.152 195 A CA -0.652 51.218 52.037 -0.278 0.000 0.783 195 A CB 0.613 19.515 19.000 -0.164 0.000 1.184 195 A HN 0.671 nan 8.150 nan 0.000 0.474 196 H N 0.948 119.664 119.070 -0.590 0.000 2.469 196 H HA 0.558 5.135 4.556 0.036 0.000 0.342 196 H C -1.531 173.486 175.328 -0.518 0.000 1.115 196 H CA -0.491 55.336 56.048 -0.368 0.000 1.204 196 H CB 1.832 31.481 29.762 -0.189 0.000 1.492 196 H HN 0.592 nan 8.280 nan 0.000 0.499 197 F N 1.045 120.870 119.950 -0.208 0.000 2.482 197 F HA 0.090 4.651 4.527 0.056 0.000 0.331 197 F C 0.319 175.976 175.800 -0.238 0.000 1.115 197 F CA -0.991 56.781 58.000 -0.381 0.000 0.955 197 F CB 1.377 39.716 39.000 -1.101 0.000 1.136 197 F HN 0.515 nan 8.300 nan 0.000 0.452 198 D N 2.647 122.840 120.400 -0.346 0.000 2.346 198 D HA -0.024 4.635 4.640 0.031 0.000 0.260 198 D C 1.055 177.486 176.300 0.218 0.000 1.252 198 D CA 0.365 53.985 54.000 -0.633 0.000 0.895 198 D CB 0.951 41.160 40.800 -0.987 0.000 1.097 198 D HN 0.574 nan 8.370 nan 0.000 0.489 199 E N 2.463 122.816 120.200 0.254 0.000 2.338 199 E HA -0.137 4.231 4.350 0.031 0.000 0.197 199 E C 0.652 177.367 176.600 0.191 0.000 1.007 199 E CA 0.875 57.487 56.400 0.352 0.000 0.849 199 E CB 0.157 30.019 29.700 0.270 0.000 0.774 199 E HN 0.423 nan 8.360 nan 0.000 0.506 200 D N 0.552 121.004 120.400 0.086 0.000 2.363 200 D HA -0.055 4.603 4.640 0.031 0.000 0.220 200 D C 0.017 176.276 176.300 -0.067 0.000 0.994 200 D CA 0.447 54.462 54.000 0.025 0.000 0.890 200 D CB 0.065 40.882 40.800 0.029 0.000 0.906 200 D HN 0.220 nan 8.370 nan 0.000 0.530 201 E N -0.027 120.063 120.200 -0.184 0.000 2.345 201 E HA 0.147 4.516 4.350 0.031 0.000 0.259 201 E C -0.367 175.953 176.600 -0.465 0.000 1.117 201 E CA -0.594 55.520 56.400 -0.476 0.000 0.913 201 E CB 0.718 29.805 29.700 -1.020 0.000 1.057 201 E HN -0.046 nan 8.360 nan 0.000 0.432 202 F N 1.609 121.200 119.950 -0.597 0.000 2.308 202 F HA 0.279 4.824 4.527 0.030 0.000 0.370 202 F C -0.971 174.550 175.800 -0.465 0.000 1.100 202 F CA -1.173 56.588 58.000 -0.398 0.000 1.108 202 F CB 0.297 39.170 39.000 -0.211 0.000 1.293 202 F HN 0.308 nan 8.300 nan 0.000 0.478 203 W N 5.049 126.022 121.300 -0.545 0.000 2.238 203 W HA 0.470 5.140 4.660 0.018 0.000 0.321 203 W C 0.402 176.539 176.519 -0.637 0.000 1.293 203 W CA -0.149 56.934 57.345 -0.437 0.000 1.204 203 W CB 1.227 30.529 29.460 -0.264 0.000 1.167 203 W HN 0.608 nan 8.180 nan 0.000 0.553 204 T N -2.176 112.257 114.554 -0.200 0.000 2.812 204 T HA 0.351 4.719 4.350 0.031 0.000 0.294 204 T C 0.651 175.264 174.700 -0.145 0.000 1.159 204 T CA -0.287 61.617 62.100 -0.326 0.000 1.008 204 T CB 1.378 69.823 68.868 -0.705 0.000 1.289 204 T HN 0.416 nan 8.240 nan 0.000 0.514 205 T N -1.556 112.921 114.554 -0.129 0.000 3.129 205 T HA 0.211 4.579 4.350 0.031 0.000 0.251 205 T C 0.888 175.664 174.700 0.127 0.000 1.117 205 T CA 0.550 62.685 62.100 0.058 0.000 1.034 205 T CB -0.747 68.203 68.868 0.138 0.000 0.968 205 T HN 0.928 nan 8.240 nan 0.000 0.526 206 H N -0.149 118.988 119.070 0.111 0.000 3.971 206 H HA 0.528 5.104 4.556 0.033 0.000 0.370 206 H C 1.120 176.397 175.328 -0.084 0.000 1.647 206 H CA -0.017 56.076 56.048 0.074 0.000 1.211 206 H CB 0.590 30.366 29.762 0.023 0.000 1.343 206 H HN 0.128 nan 8.280 nan 0.000 0.748 207 S N -0.445 115.158 115.700 -0.162 0.000 2.528 207 S HA 0.171 4.659 4.470 0.031 0.000 0.219 207 S C 1.173 175.640 174.600 -0.222 0.000 0.985 207 S CA 0.072 57.813 58.200 -0.765 0.000 0.914 207 S CB -0.600 62.050 63.200 -0.917 0.000 0.776 207 S HN 0.801 nan 8.310 nan 0.000 0.526 208 G N 0.445 109.323 108.800 0.130 0.000 2.606 208 G HA2 0.484 4.463 3.960 0.031 0.000 0.252 208 G HA3 0.484 4.463 3.960 0.031 0.000 0.252 208 G C 0.864 175.762 174.900 -0.004 0.000 1.206 208 G CA -0.145 45.032 45.100 0.130 0.000 0.861 208 G HN 1.005 nan 8.290 nan 0.000 0.561 209 G N -0.238 108.606 108.800 0.074 0.000 2.614 209 G HA2 -0.169 3.809 3.960 0.031 0.000 0.303 209 G HA3 -0.169 3.809 3.960 0.031 0.000 0.303 209 G C 0.266 175.103 174.900 -0.104 0.000 1.270 209 G CA 0.727 45.848 45.100 0.035 0.000 0.988 209 G HN 1.368 nan 8.290 nan 0.000 0.551 210 T N 1.675 116.062 114.554 -0.279 0.000 2.779 210 T HA 0.457 4.825 4.350 0.031 0.000 0.280 210 T C 0.255 174.909 174.700 -0.076 0.000 0.987 210 T CA -0.443 61.430 62.100 -0.378 0.000 0.966 210 T CB 1.319 69.672 68.868 -0.859 0.000 0.933 210 T HN 0.686 nan 8.240 nan 0.000 0.442 211 N N 3.272 122.088 118.700 0.193 0.000 2.431 211 N HA 0.009 4.768 4.740 0.031 0.000 0.265 211 N C 0.962 176.698 175.510 0.376 0.000 1.184 211 N CA -0.305 52.940 53.050 0.324 0.000 0.943 211 N CB 0.766 39.568 38.487 0.525 0.000 1.080 211 N HN 0.453 nan 8.380 nan 0.000 0.477 212 L N 6.812 128.239 121.223 0.340 0.000 2.017 212 L HA -0.094 4.265 4.340 0.031 0.000 0.208 212 L C 1.943 178.852 176.870 0.066 0.000 1.073 212 L CA 1.712 56.664 54.840 0.188 0.000 0.745 212 L CB -1.035 41.025 42.059 0.001 0.000 0.894 212 L HN 0.677 nan 8.230 nan 0.000 0.432 213 F N -0.275 119.656 119.950 -0.032 0.000 2.065 213 F HA -0.291 4.259 4.527 0.038 0.000 0.298 213 F C 2.065 177.784 175.800 -0.135 0.000 1.112 213 F CA 2.160 60.087 58.000 -0.122 0.000 1.212 213 F CB -0.360 38.560 39.000 -0.132 0.000 0.975 213 F HN 0.074 nan 8.300 nan 0.000 0.476 214 L N -0.273 120.815 121.223 -0.224 0.000 2.046 214 L HA -0.218 4.141 4.340 0.031 0.000 0.208 214 L C 2.393 179.194 176.870 -0.115 0.000 1.077 214 L CA 1.794 56.418 54.840 -0.360 0.000 0.747 214 L CB -1.142 40.917 42.059 0.000 0.000 0.896 214 L HN 0.218 nan 8.230 nan 0.000 0.432 215 T N -0.147 114.488 114.554 0.135 0.000 2.777 215 T HA -0.143 4.226 4.350 0.031 0.000 0.266 215 T C 2.005 176.802 174.700 0.162 0.000 1.040 215 T CA 1.282 63.520 62.100 0.229 0.000 1.141 215 T CB -0.211 68.898 68.868 0.402 0.000 0.868 215 T HN 0.439 nan 8.240 nan 0.000 0.444 216 A N 0.998 123.850 122.820 0.054 0.000 1.930 216 A HA -0.018 4.321 4.320 0.031 0.000 0.217 216 A C 2.567 180.046 177.584 -0.176 0.000 1.175 216 A CA 1.107 53.138 52.037 -0.009 0.000 0.627 216 A CB -0.970 17.895 19.000 -0.225 0.000 0.815 216 A HN 0.349 nan 8.150 nan 0.000 0.443 217 V N -0.427 119.282 119.914 -0.342 0.000 2.287 217 V HA -0.332 3.806 4.120 0.031 0.000 0.248 217 V C 2.445 178.620 176.094 0.135 0.000 1.053 217 V CA 2.591 64.741 62.300 -0.250 0.000 1.027 217 V CB -1.029 30.392 31.823 -0.672 0.000 0.646 217 V HN 0.872 nan 8.190 nan 0.000 0.447 218 H N 0.224 119.285 119.070 -0.015 0.000 2.293 218 H HA -0.148 4.412 4.556 0.006 0.000 0.300 218 H C 2.359 177.629 175.328 -0.096 0.000 1.082 218 H CA 1.980 58.038 56.048 0.017 0.000 1.308 218 H CB 0.134 29.925 29.762 0.047 0.000 1.375 218 H HN 0.339 nan 8.280 nan 0.000 0.495 219 E N 0.536 120.797 120.200 0.102 0.000 2.077 219 E HA -0.136 4.232 4.350 0.031 0.000 0.193 219 E C 2.539 179.058 176.600 -0.135 0.000 0.989 219 E CA 1.091 57.488 56.400 -0.005 0.000 0.800 219 E CB -0.275 29.314 29.700 -0.185 0.000 0.746 219 E HN 0.629 nan 8.360 nan 0.000 0.452 220 I N 1.020 121.478 120.570 -0.188 0.000 2.286 220 I HA -0.182 4.007 4.170 0.031 0.000 0.248 220 I C 2.447 178.308 176.117 -0.427 0.000 1.115 220 I CA 1.170 62.286 61.300 -0.307 0.000 1.392 220 I CB -0.606 37.075 38.000 -0.531 0.000 1.065 220 I HN 0.116 nan 8.210 nan 0.000 0.418 221 G N 0.412 108.907 108.800 -0.508 0.000 2.476 221 G HA2 -0.287 3.691 3.960 0.031 0.000 0.218 221 G HA3 -0.287 3.691 3.960 0.031 0.000 0.218 221 G C 1.517 176.104 174.900 -0.522 0.000 1.164 221 G CA 0.950 45.541 45.100 -0.847 0.000 0.768 221 G HN 0.365 nan 8.290 nan 0.000 0.560 222 H N 0.717 119.594 119.070 -0.320 0.000 2.353 222 H HA -0.001 4.607 4.556 0.086 0.000 0.300 222 H C 3.037 178.271 175.328 -0.157 0.000 1.090 222 H CA 1.377 57.279 56.048 -0.243 0.000 1.327 222 H CB -0.546 29.077 29.762 -0.232 0.000 1.383 222 H HN 0.292 nan 8.280 nan 0.000 0.508 223 S N 0.526 116.230 115.700 0.007 0.000 2.440 223 S HA -0.068 4.420 4.470 0.031 0.000 0.238 223 S C 2.138 176.901 174.600 0.272 0.000 1.010 223 S CA 0.681 58.957 58.200 0.127 0.000 0.972 223 S CB -0.115 63.166 63.200 0.135 0.000 0.774 223 S HN 0.302 nan 8.310 nan 0.000 0.501 224 L N -0.183 121.112 121.223 0.119 0.000 2.585 224 L HA 0.298 4.657 4.340 0.031 0.000 0.226 224 L C 1.630 178.601 176.870 0.168 0.000 1.113 224 L CA 0.421 55.411 54.840 0.251 0.000 0.876 224 L CB -0.067 42.012 42.059 0.032 0.000 1.072 224 L HN 0.478 nan 8.230 nan 0.000 0.468 225 G N 0.165 108.966 108.800 0.002 0.000 2.175 225 G HA2 -0.189 3.789 3.960 0.031 0.000 0.182 225 G HA3 -0.189 3.789 3.960 0.031 0.000 0.182 225 G C 0.113 174.973 174.900 -0.067 0.000 1.003 225 G CA -0.586 44.483 45.100 -0.052 0.000 0.666 225 G HN 0.112 nan 8.290 nan 0.000 0.506 226 L N 0.980 122.139 121.223 -0.107 0.000 2.417 226 L HA 0.581 4.940 4.340 0.031 0.000 0.268 226 L C 1.492 178.329 176.870 -0.054 0.000 1.158 226 L CA 0.216 54.981 54.840 -0.125 0.000 0.819 226 L CB 0.836 42.744 42.059 -0.252 0.000 1.112 226 L HN 0.235 nan 8.230 nan 0.000 0.458 227 G N 0.124 108.896 108.800 -0.047 0.000 2.671 227 G HA2 0.347 4.325 3.960 0.031 0.000 0.275 227 G HA3 0.347 4.325 3.960 0.031 0.000 0.275 227 G C -0.721 174.180 174.900 0.001 0.000 1.368 227 G CA -0.535 44.542 45.100 -0.039 0.000 1.044 227 G HN 0.635 nan 8.290 nan 0.000 0.543 228 H N -1.349 117.773 119.070 0.088 0.000 2.546 228 H HA 0.482 5.024 4.556 -0.023 0.000 0.365 228 H C 0.005 175.377 175.328 0.072 0.000 1.220 228 H CA -0.055 56.041 56.048 0.081 0.000 1.386 228 H CB 1.507 31.321 29.762 0.086 0.000 1.510 228 H HN 0.409 nan 8.280 nan 0.000 0.591 229 S N -0.010 115.846 115.700 0.260 0.000 2.532 229 S HA 0.114 4.603 4.470 0.031 0.000 0.301 229 S C 0.857 175.611 174.600 0.256 0.000 1.083 229 S CA -0.526 57.803 58.200 0.217 0.000 1.025 229 S CB 1.019 64.348 63.200 0.214 0.000 1.056 229 S HN 0.730 nan 8.310 nan 0.000 0.494 230 S N 2.021 117.855 115.700 0.223 0.000 2.562 230 S HA 0.068 4.557 4.470 0.031 0.000 0.221 230 S C 0.254 175.065 174.600 0.351 0.000 0.975 230 S CA -0.036 58.325 58.200 0.269 0.000 0.918 230 S CB -0.263 63.033 63.200 0.160 0.000 0.772 230 S HN 0.721 nan 8.310 nan 0.000 0.531 231 D N 2.909 123.467 120.400 0.262 0.000 2.339 231 D HA 0.309 4.967 4.640 0.031 0.000 0.241 231 D C -1.944 174.287 176.300 -0.115 0.000 1.183 231 D CA -2.425 51.624 54.000 0.081 0.000 0.859 231 D CB 1.580 42.412 40.800 0.053 0.000 1.067 231 D HN -0.004 nan 8.370 nan 0.000 0.484 232 P HA -0.101 nan 4.420 nan 0.000 0.223 232 P C 0.733 177.717 177.300 -0.525 0.000 1.144 232 P CA 1.078 63.479 63.100 -1.165 0.000 0.783 232 P CB 0.294 31.499 31.700 -0.825 0.000 0.771 233 K N -0.854 119.391 120.400 -0.258 0.000 2.305 233 K HA 0.152 4.491 4.320 0.031 0.000 0.199 233 K C 1.042 177.603 176.600 -0.065 0.000 1.047 233 K CA 0.116 56.318 56.287 -0.142 0.000 0.976 233 K CB -0.116 32.321 32.500 -0.104 0.000 0.765 233 K HN 0.080 nan 8.250 nan 0.000 0.474 234 A N 1.133 123.950 122.820 -0.004 0.000 2.388 234 A HA 0.085 4.423 4.320 0.031 0.000 0.257 234 A C 1.217 178.906 177.584 0.175 0.000 1.095 234 A CA -0.271 51.821 52.037 0.092 0.000 0.791 234 A CB 0.968 20.054 19.000 0.142 0.000 1.029 234 A HN 0.022 nan 8.150 nan 0.000 0.489 235 V N 2.581 122.617 119.914 0.203 0.000 2.626 235 V HA -0.139 3.999 4.120 0.031 0.000 0.252 235 V C 1.613 177.934 176.094 0.378 0.000 1.067 235 V CA 1.779 64.248 62.300 0.281 0.000 1.081 235 V CB -0.426 31.578 31.823 0.301 0.000 0.686 235 V HN 0.791 nan 8.190 nan 0.000 0.468 236 M N -0.731 119.046 119.600 0.295 0.000 2.628 236 M HA 0.152 4.651 4.480 0.031 0.000 0.232 236 M C 0.548 177.065 176.300 0.361 0.000 1.128 236 M CA -0.474 54.960 55.300 0.223 0.000 1.040 236 M CB -1.357 31.297 32.600 0.090 0.000 1.608 236 M HN 0.318 nan 8.290 nan 0.000 0.507 237 F N 2.883 122.938 119.950 0.175 0.000 2.607 237 F HA 0.057 4.618 4.527 0.058 0.000 0.374 237 F C -1.391 174.398 175.800 -0.019 0.000 1.104 237 F CA -1.349 56.691 58.000 0.066 0.000 1.296 237 F CB 0.470 39.492 39.000 0.037 0.000 1.085 237 F HN 0.014 nan 8.300 nan 0.000 0.584 238 P HA -0.062 nan 4.420 nan 0.000 0.222 238 P C -0.496 176.523 177.300 -0.467 0.000 1.147 238 P CA 1.380 63.945 63.100 -0.891 0.000 0.790 238 P CB 0.049 31.229 31.700 -0.867 0.000 0.780 239 T N -1.332 113.014 114.554 -0.347 0.000 2.855 239 T HA 0.297 4.666 4.350 0.031 0.000 0.281 239 T C -0.801 173.980 174.700 0.136 0.000 1.007 239 T CA -0.567 61.503 62.100 -0.050 0.000 1.009 239 T CB 0.940 69.823 68.868 0.025 0.000 0.983 239 T HN -0.109 nan 8.240 nan 0.000 0.455 240 Y N 2.327 122.628 120.300 0.002 0.000 2.411 240 Y HA 0.485 5.050 4.550 0.025 0.000 0.333 240 Y C 0.185 176.139 175.900 0.091 0.000 1.186 240 Y CA -0.028 58.091 58.100 0.032 0.000 1.381 240 Y CB 0.559 39.026 38.460 0.011 0.000 1.273 240 Y HN 0.612 nan 8.280 nan 0.000 0.546 241 K N 5.590 125.582 120.400 -0.681 0.000 2.550 241 K HA 0.193 4.531 4.320 0.031 0.000 0.252 241 K C -2.179 174.021 176.600 -0.667 0.000 0.943 241 K CA -0.832 55.126 56.287 -0.548 0.000 0.806 241 K CB 1.024 33.414 32.500 -0.183 0.000 1.289 241 K HN 0.704 nan 8.250 nan 0.000 0.435 242 Y N 4.380 124.364 120.300 -0.527 0.000 2.377 242 Y HA 0.343 4.910 4.550 0.029 0.000 0.330 242 Y C -0.513 175.339 175.900 -0.080 0.000 1.108 242 Y CA 0.159 58.119 58.100 -0.233 0.000 1.308 242 Y CB 0.732 39.177 38.460 -0.024 0.000 1.216 242 Y HN 0.291 nan 8.280 nan 0.000 0.518 243 V N 3.030 122.481 119.914 -0.771 0.000 2.914 243 V HA 0.367 4.505 4.120 0.031 0.000 0.314 243 V C -0.391 175.167 176.094 -0.893 0.000 1.084 243 V CA -1.327 60.640 62.300 -0.556 0.000 0.963 243 V CB 1.825 33.547 31.823 -0.168 0.000 1.025 243 V HN 0.752 nan 8.190 nan 0.000 0.432 244 D N 1.995 122.183 120.400 -0.354 0.000 2.479 244 D HA 0.010 4.669 4.640 0.031 0.000 0.257 244 D C 1.399 177.673 176.300 -0.043 0.000 1.230 244 D CA 0.701 54.641 54.000 -0.101 0.000 0.912 244 D CB 0.854 41.682 40.800 0.046 0.000 1.130 244 D HN 0.733 nan 8.370 nan 0.000 0.515 245 I N 1.697 122.270 120.570 0.005 0.000 2.493 245 I HA -0.175 4.014 4.170 0.031 0.000 0.254 245 I C 1.416 177.534 176.117 0.001 0.000 1.160 245 I CA 0.537 61.862 61.300 0.043 0.000 1.445 245 I CB -0.213 37.815 38.000 0.048 0.000 1.086 245 I HN 0.152 nan 8.210 nan 0.000 0.433 246 N N 1.312 120.031 118.700 0.032 0.000 2.459 246 N HA -0.081 4.678 4.740 0.031 0.000 0.181 246 N C 1.390 176.918 175.510 0.030 0.000 1.046 246 N CA 1.851 54.911 53.050 0.017 0.000 0.904 246 N CB -0.105 38.404 38.487 0.038 0.000 0.964 246 N HN 0.653 nan 8.380 nan 0.000 0.444 247 T N -2.970 111.615 114.554 0.052 0.000 3.145 247 T HA 0.176 4.545 4.350 0.031 0.000 0.281 247 T C 0.167 174.894 174.700 0.046 0.000 1.003 247 T CA -0.673 61.448 62.100 0.034 0.000 0.901 247 T CB -0.757 68.118 68.868 0.011 0.000 1.112 247 T HN -0.003 nan 8.240 nan 0.000 0.535 248 F N 3.425 123.357 119.950 -0.030 0.000 2.623 248 F HA 0.375 4.919 4.527 0.030 0.000 0.383 248 F C 0.435 176.226 175.800 -0.016 0.000 1.077 248 F CA -0.114 57.884 58.000 -0.004 0.000 1.268 248 F CB 0.369 39.442 39.000 0.122 0.000 1.053 248 F HN 0.056 nan 8.300 nan 0.000 0.571 249 R N 6.808 126.783 120.500 -0.875 0.000 2.574 249 R HA 0.356 4.715 4.340 0.031 0.000 0.288 249 R C -1.176 174.534 176.300 -0.982 0.000 1.004 249 R CA -1.197 54.493 56.100 -0.684 0.000 0.895 249 R CB 1.803 31.902 30.300 -0.335 0.000 1.191 249 R HN 0.676 nan 8.270 nan 0.000 0.444 250 L N 2.962 123.782 121.223 -0.673 0.000 2.540 250 L HA -0.013 4.346 4.340 0.031 0.000 0.276 250 L C 0.922 177.617 176.870 -0.292 0.000 1.212 250 L CA 0.454 55.025 54.840 -0.448 0.000 0.893 250 L CB 0.573 42.468 42.059 -0.275 0.000 1.138 250 L HN 0.780 nan 8.230 nan 0.000 0.491 251 S N 2.868 118.440 115.700 -0.213 0.000 2.600 251 S HA 0.219 4.708 4.470 0.031 0.000 0.265 251 S C 1.148 175.714 174.600 -0.058 0.000 1.325 251 S CA -0.188 57.938 58.200 -0.124 0.000 1.002 251 S CB 1.562 64.715 63.200 -0.078 0.000 0.921 251 S HN 0.706 nan 8.310 nan 0.000 0.554 252 A N 0.937 123.733 122.820 -0.041 0.000 1.940 252 A HA -0.117 4.222 4.320 0.031 0.000 0.219 252 A C 1.799 179.396 177.584 0.021 0.000 1.176 252 A CA 2.059 54.090 52.037 -0.010 0.000 0.631 252 A CB -1.455 17.538 19.000 -0.013 0.000 0.814 252 A HN 1.025 nan 8.150 nan 0.000 0.446 253 D N -0.369 120.048 120.400 0.027 0.000 2.117 253 D HA -0.155 4.503 4.640 0.031 0.000 0.197 253 D C 1.370 177.725 176.300 0.091 0.000 0.987 253 D CA 1.523 55.557 54.000 0.055 0.000 0.829 253 D CB -0.068 40.767 40.800 0.058 0.000 0.961 253 D HN 0.407 nan 8.370 nan 0.000 0.460 254 D N -0.101 120.364 120.400 0.108 0.000 2.117 254 D HA -0.118 4.540 4.640 0.031 0.000 0.197 254 D C 2.304 178.742 176.300 0.230 0.000 0.987 254 D CA 0.644 54.763 54.000 0.197 0.000 0.829 254 D CB -0.139 40.777 40.800 0.194 0.000 0.961 254 D HN 0.392 nan 8.370 nan 0.000 0.460 255 I N 1.046 121.700 120.570 0.141 0.000 2.179 255 I HA -0.242 3.947 4.170 0.031 0.000 0.242 255 I C 2.609 178.805 176.117 0.133 0.000 1.088 255 I CA 0.878 62.262 61.300 0.139 0.000 1.357 255 I CB -0.125 37.915 38.000 0.067 0.000 1.051 255 I HN -0.089 nan 8.210 nan 0.000 0.409 256 R N 0.862 121.420 120.500 0.096 0.000 2.083 256 R HA -0.149 4.210 4.340 0.031 0.000 0.237 256 R C 2.330 178.684 176.300 0.089 0.000 1.137 256 R CA 1.716 57.864 56.100 0.079 0.000 0.951 256 R CB -1.305 29.030 30.300 0.058 0.000 0.851 256 R HN 0.472 nan 8.270 nan 0.000 0.434 257 G N 1.199 110.062 108.800 0.105 0.000 2.459 257 G HA2 -0.272 3.707 3.960 0.031 0.000 0.217 257 G HA3 -0.272 3.707 3.960 0.031 0.000 0.217 257 G C 1.450 176.410 174.900 0.100 0.000 1.183 257 G CA 0.658 45.813 45.100 0.092 0.000 0.776 257 G HN 0.272 nan 8.290 nan 0.000 0.552 258 I N 0.441 121.114 120.570 0.172 0.000 2.439 258 I HA -0.033 4.156 4.170 0.031 0.000 0.251 258 I C 2.652 178.905 176.117 0.226 0.000 1.139 258 I CA 1.064 62.492 61.300 0.213 0.000 1.438 258 I CB -0.060 38.141 38.000 0.335 0.000 1.085 258 I HN 0.225 nan 8.210 nan 0.000 0.427 259 Q N -0.680 119.225 119.800 0.176 0.000 2.472 259 Q HA -0.056 4.303 4.340 0.031 0.000 0.208 259 Q C 2.110 178.159 176.000 0.081 0.000 0.958 259 Q CA 1.024 56.911 55.803 0.140 0.000 0.932 259 Q CB -0.065 28.743 28.738 0.117 0.000 1.007 259 Q HN 0.640 nan 8.270 nan 0.000 0.508 260 S N -0.415 115.318 115.700 0.056 0.000 2.489 260 S HA 0.010 4.498 4.470 0.031 0.000 0.228 260 S C 1.634 176.207 174.600 -0.046 0.000 0.995 260 S CA 0.468 58.674 58.200 0.009 0.000 0.934 260 S CB 0.046 63.249 63.200 0.006 0.000 0.771 260 S HN 0.305 nan 8.310 nan 0.000 0.522 261 L N -1.594 119.586 121.223 -0.072 0.000 2.500 261 L HA 0.441 4.800 4.340 0.031 0.000 0.219 261 L C -0.294 176.272 176.870 -0.507 0.000 1.057 261 L CA 0.072 54.724 54.840 -0.312 0.000 0.854 261 L CB 0.183 42.008 42.059 -0.389 0.000 1.078 261 L HN 0.247 nan 8.230 nan 0.000 0.480 262 Y N -0.327 120.011 120.300 0.062 0.000 2.524 262 Y HA 0.638 5.205 4.550 0.027 0.000 0.347 262 Y C 0.710 176.656 175.900 0.076 0.000 1.005 262 Y CA -0.723 57.429 58.100 0.085 0.000 1.025 262 Y CB 1.572 40.099 38.460 0.112 0.000 1.275 262 Y HN 0.102 nan 8.280 nan 0.000 0.460 263 G N 0.000 108.937 108.800 0.228 0.000 5.446 263 G HA2 0.000 3.979 3.960 0.031 0.000 0.244 263 G HA3 0.000 3.979 3.960 0.031 0.000 0.244 263 G CA 0.000 45.183 45.100 0.139 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925