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 2oxz_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 3.956 3.960 -0.006 0.000 0.244 106 G C 0.000 174.823 174.900 -0.128 0.000 0.946 106 G CA 0.000 45.040 45.100 -0.099 0.000 0.502 107 P HA 0.465 nan 4.420 nan 0.000 0.268 107 P C -0.040 177.123 177.300 -0.228 0.000 1.205 107 P CA -0.099 62.883 63.100 -0.197 0.000 0.771 107 P CB 1.266 32.822 31.700 -0.240 0.000 0.858 108 V N -1.620 118.151 119.914 -0.238 0.000 3.001 108 V HA 0.538 4.655 4.120 -0.006 0.000 0.314 108 V C -0.641 175.372 176.094 -0.136 0.000 1.099 108 V CA -1.474 60.692 62.300 -0.222 0.000 0.989 108 V CB 1.396 32.962 31.823 -0.427 0.000 1.040 108 V HN 0.501 nan 8.190 nan 0.000 0.434 109 W N 1.104 122.527 121.300 0.205 0.000 2.216 109 W HA 0.552 5.208 4.660 -0.006 0.000 0.326 109 W C 1.099 177.688 176.519 0.117 0.000 1.319 109 W CA -0.297 57.150 57.345 0.169 0.000 1.213 109 W CB 0.597 30.180 29.460 0.204 0.000 1.171 109 W HN 0.498 nan 8.180 nan 0.000 0.557 110 R N 2.688 123.347 120.500 0.265 0.000 2.831 110 R HA 0.133 4.469 4.340 -0.006 0.000 0.337 110 R C -0.452 175.855 176.300 0.011 0.000 1.200 110 R CA -0.253 55.904 56.100 0.094 0.000 1.088 110 R CB -0.137 30.188 30.300 0.042 0.000 1.397 110 R HN 0.409 nan 8.270 nan 0.000 0.581 111 K N -1.958 118.450 120.400 0.013 0.000 2.532 111 K HA 0.341 4.658 4.320 -0.006 0.000 0.265 111 K C -0.355 176.122 176.600 -0.205 0.000 0.948 111 K CA -1.007 55.209 56.287 -0.119 0.000 0.842 111 K CB 1.314 33.825 32.500 0.018 0.000 1.392 111 K HN -0.144 nan 8.250 nan 0.000 0.436 112 H N 0.191 119.224 119.070 -0.062 0.000 2.486 112 H HA 0.113 4.665 4.556 -0.006 0.000 0.287 112 H C -0.246 174.812 175.328 -0.451 0.000 1.010 112 H CA 0.618 56.499 56.048 -0.279 0.000 1.324 112 H CB 0.132 29.672 29.762 -0.370 0.000 1.446 112 H HN 0.461 nan 8.280 nan 0.000 0.537 113 Y N 1.535 121.799 120.300 -0.059 0.000 2.367 113 Y HA 0.256 4.802 4.550 -0.006 0.000 0.342 113 Y C 0.353 176.128 175.900 -0.208 0.000 0.979 113 Y CA -0.394 57.624 58.100 -0.137 0.000 1.161 113 Y CB 0.983 39.393 38.460 -0.083 0.000 1.155 113 Y HN -0.096 nan 8.280 nan 0.000 0.503 114 I N 3.340 123.788 120.570 -0.203 0.000 2.530 114 I HA 0.374 4.541 4.170 -0.006 0.000 0.297 114 I C 0.080 176.133 176.117 -0.107 0.000 1.011 114 I CA -0.724 60.419 61.300 -0.262 0.000 1.107 114 I CB 1.942 39.695 38.000 -0.412 0.000 1.285 114 I HN 0.526 nan 8.210 nan 0.000 0.436 115 T N 2.836 117.320 114.554 -0.117 0.000 2.885 115 T HA 0.741 5.087 4.350 -0.006 0.000 0.285 115 T C -0.702 173.969 174.700 -0.047 0.000 1.019 115 T CA -0.608 61.434 62.100 -0.098 0.000 1.010 115 T CB 1.885 70.689 68.868 -0.107 0.000 1.022 115 T HN 0.529 nan 8.240 nan 0.000 0.466 116 Y N -0.200 119.982 120.300 -0.197 0.000 2.633 116 Y HA 0.862 5.409 4.550 -0.004 0.000 0.339 116 Y C -0.519 175.348 175.900 -0.055 0.000 1.045 116 Y CA -1.646 56.372 58.100 -0.136 0.000 1.098 116 Y CB 1.807 40.129 38.460 -0.230 0.000 1.296 116 Y HN 0.904 nan 8.280 nan 0.000 0.494 117 R N 2.072 122.650 120.500 0.129 0.000 2.564 117 R HA 0.547 4.884 4.340 -0.006 0.000 0.284 117 R C -1.925 174.466 176.300 0.150 0.000 1.031 117 R CA -0.737 55.393 56.100 0.050 0.000 0.904 117 R CB 1.623 31.944 30.300 0.036 0.000 1.199 117 R HN 0.921 nan 8.270 nan 0.000 0.443 118 I N 4.238 124.868 120.570 0.101 0.000 2.322 118 I HA 0.015 4.182 4.170 -0.006 0.000 0.292 118 I C 1.184 177.289 176.117 -0.019 0.000 1.060 118 I CA -0.118 61.169 61.300 -0.021 0.000 1.309 118 I CB 1.118 38.993 38.000 -0.209 0.000 1.415 118 I HN 0.729 nan 8.210 nan 0.000 0.492 119 N N 5.649 124.351 118.700 0.005 0.000 2.188 119 N HA -0.135 4.602 4.740 -0.006 0.000 0.184 119 N C 0.167 175.728 175.510 0.084 0.000 1.018 119 N CA 1.167 54.248 53.050 0.051 0.000 0.858 119 N CB 0.298 38.816 38.487 0.052 0.000 0.989 119 N HN 0.825 nan 8.380 nan 0.000 0.426 120 N N -2.412 116.322 118.700 0.057 0.000 3.227 120 N HA 0.063 4.799 4.740 -0.006 0.000 0.241 120 N C -1.922 173.658 175.510 0.115 0.000 1.480 120 N CA -0.590 52.569 53.050 0.182 0.000 0.886 120 N CB 0.478 39.074 38.487 0.182 0.000 1.406 120 N HN -0.030 nan 8.380 nan 0.000 0.514 121 Y N -0.388 119.972 120.300 0.100 0.000 2.376 121 Y HA 0.367 4.916 4.550 -0.002 0.000 0.340 121 Y C 0.727 176.425 175.900 -0.336 0.000 0.965 121 Y CA -0.713 57.341 58.100 -0.077 0.000 1.078 121 Y CB 2.194 40.619 38.460 -0.057 0.000 1.193 121 Y HN 0.574 nan 8.280 nan 0.000 0.452 122 T N 5.626 119.671 114.554 -0.849 0.000 2.902 122 T HA 0.061 4.407 4.350 -0.006 0.000 0.301 122 T C -1.370 173.167 174.700 -0.272 0.000 1.012 122 T CA -1.253 60.410 62.100 -0.728 0.000 1.151 122 T CB 0.529 68.713 68.868 -1.140 0.000 0.946 122 T HN 0.497 nan 8.240 nan 0.000 0.542 123 P HA 0.042 nan 4.420 nan 0.000 0.239 123 P C 0.411 177.698 177.300 -0.022 0.000 1.184 123 P CA 0.422 63.498 63.100 -0.040 0.000 0.760 123 P CB 0.272 31.977 31.700 0.007 0.000 0.884 124 D N -0.548 119.808 120.400 -0.074 0.000 2.312 124 D HA 0.037 4.674 4.640 -0.006 0.000 0.211 124 D C 1.126 177.323 176.300 -0.171 0.000 0.964 124 D CA 1.057 54.987 54.000 -0.116 0.000 0.877 124 D CB -0.016 40.544 40.800 -0.400 0.000 0.924 124 D HN 0.311 nan 8.370 nan 0.000 0.515 125 M N -0.166 119.355 119.600 -0.132 0.000 2.691 125 M HA 0.251 4.727 4.480 -0.006 0.000 0.293 125 M C -0.419 175.862 176.300 -0.032 0.000 1.259 125 M CA -0.941 54.309 55.300 -0.085 0.000 0.827 125 M CB 2.013 34.555 32.600 -0.097 0.000 1.753 125 M HN -0.358 nan 8.290 nan 0.000 0.465 126 N N 1.426 120.123 118.700 -0.005 0.000 2.492 126 N HA 0.100 4.836 4.740 -0.006 0.000 0.260 126 N C 0.564 176.081 175.510 0.012 0.000 1.215 126 N CA 0.013 53.062 53.050 -0.000 0.000 0.923 126 N CB 0.838 39.331 38.487 0.010 0.000 1.092 126 N HN 0.526 nan 8.380 nan 0.000 0.448 127 R N 2.015 122.498 120.500 -0.029 0.000 2.096 127 R HA -0.203 4.133 4.340 -0.006 0.000 0.240 127 R C 1.765 178.107 176.300 0.069 0.000 1.139 127 R CA 1.497 57.569 56.100 -0.048 0.000 0.952 127 R CB -0.576 29.555 30.300 -0.282 0.000 0.854 127 R HN 0.778 nan 8.270 nan 0.000 0.436 128 E N 1.166 121.390 120.200 0.039 0.000 2.085 128 E HA -0.208 4.139 4.350 -0.006 0.000 0.194 128 E C 0.987 177.669 176.600 0.136 0.000 0.994 128 E CA 1.508 57.955 56.400 0.078 0.000 0.801 128 E CB -0.284 29.432 29.700 0.027 0.000 0.743 128 E HN 0.208 nan 8.360 nan 0.000 0.453 129 D N 1.056 121.521 120.400 0.109 0.000 2.182 129 D HA -0.119 4.518 4.640 -0.006 0.000 0.201 129 D C 2.217 178.610 176.300 0.155 0.000 0.986 129 D CA 1.160 55.244 54.000 0.140 0.000 0.847 129 D CB -0.158 40.693 40.800 0.084 0.000 0.942 129 D HN 0.150 nan 8.370 nan 0.000 0.467 130 V N 1.336 121.341 119.914 0.151 0.000 2.307 130 V HA -0.213 3.903 4.120 -0.006 0.000 0.245 130 V C 1.915 178.109 176.094 0.167 0.000 1.045 130 V CA 1.700 64.084 62.300 0.140 0.000 1.024 130 V CB -0.425 31.515 31.823 0.196 0.000 0.651 130 V HN 0.030 nan 8.190 nan 0.000 0.449 131 D N -1.015 119.546 120.400 0.267 0.000 2.104 131 D HA -0.220 4.416 4.640 -0.006 0.000 0.194 131 D C 1.935 178.384 176.300 0.248 0.000 0.994 131 D CA 1.717 55.880 54.000 0.273 0.000 0.830 131 D CB -0.337 40.630 40.800 0.279 0.000 0.959 131 D HN 0.593 nan 8.370 nan 0.000 0.452 132 Y N 0.962 121.326 120.300 0.106 0.000 2.200 132 Y HA -0.171 4.376 4.550 -0.004 0.000 0.290 132 Y C 2.298 178.239 175.900 0.068 0.000 1.137 132 Y CA 1.619 59.765 58.100 0.077 0.000 1.163 132 Y CB -0.040 38.446 38.460 0.042 0.000 0.988 132 Y HN -0.040 nan 8.280 nan 0.000 0.518 133 A N 0.346 123.175 122.820 0.015 0.000 1.902 133 A HA -0.169 4.147 4.320 -0.006 0.000 0.217 133 A C 2.083 179.648 177.584 -0.032 0.000 1.181 133 A CA 1.840 53.870 52.037 -0.013 0.000 0.623 133 A CB -0.784 18.245 19.000 0.048 0.000 0.818 133 A HN 0.511 nan 8.150 nan 0.000 0.443 134 I N -0.929 119.600 120.570 -0.068 0.000 2.277 134 I HA -0.124 4.043 4.170 -0.006 0.000 0.243 134 I C 2.512 178.591 176.117 -0.063 0.000 1.094 134 I CA 1.273 62.482 61.300 -0.152 0.000 1.393 134 I CB -1.188 36.745 38.000 -0.111 0.000 1.078 134 I HN 0.425 nan 8.210 nan 0.000 0.417 135 R N 1.331 121.870 120.500 0.066 0.000 2.115 135 R HA -0.235 4.101 4.340 -0.006 0.000 0.239 135 R C 2.327 178.644 176.300 0.028 0.000 1.133 135 R CA 1.836 58.015 56.100 0.132 0.000 0.935 135 R CB -0.026 30.364 30.300 0.150 0.000 0.853 135 R HN 0.126 nan 8.270 nan 0.000 0.433 136 K N -0.068 120.234 120.400 -0.163 0.000 2.103 136 K HA -0.118 4.198 4.320 -0.006 0.000 0.207 136 K C 1.928 178.597 176.600 0.115 0.000 1.048 136 K CA 1.552 57.746 56.287 -0.156 0.000 0.930 136 K CB -0.485 31.697 32.500 -0.531 0.000 0.716 136 K HN 0.347 nan 8.250 nan 0.000 0.444 137 A N -0.081 122.776 122.820 0.062 0.000 1.969 137 A HA -0.071 4.246 4.320 -0.006 0.000 0.218 137 A C 2.121 179.534 177.584 -0.286 0.000 1.169 137 A CA 0.958 52.867 52.037 -0.213 0.000 0.635 137 A CB -0.627 18.101 19.000 -0.452 0.000 0.810 137 A HN 0.214 nan 8.150 nan 0.000 0.445 138 F N 0.050 119.865 119.950 -0.224 0.000 2.186 138 F HA -0.169 4.357 4.527 -0.003 0.000 0.299 138 F C 2.737 178.501 175.800 -0.060 0.000 1.090 138 F CA 1.710 59.494 58.000 -0.360 0.000 1.307 138 F CB -0.181 38.461 39.000 -0.595 0.000 1.019 138 F HN 0.269 nan 8.300 nan 0.000 0.489 139 Q N -0.356 119.555 119.800 0.185 0.000 2.167 139 Q HA -0.144 4.192 4.340 -0.006 0.000 0.202 139 Q C 2.380 178.458 176.000 0.129 0.000 0.970 139 Q CA 1.260 57.179 55.803 0.194 0.000 0.855 139 Q CB -0.359 28.458 28.738 0.131 0.000 0.911 139 Q HN 0.253 nan 8.270 nan 0.000 0.438 140 V N -0.226 119.700 119.914 0.020 0.000 2.324 140 V HA -0.285 3.832 4.120 -0.006 0.000 0.250 140 V C 1.507 177.501 176.094 -0.167 0.000 1.060 140 V CA 2.065 64.285 62.300 -0.133 0.000 1.042 140 V CB -0.478 31.137 31.823 -0.348 0.000 0.650 140 V HN 0.500 nan 8.190 nan 0.000 0.450 141 W N -0.058 121.302 121.300 0.100 0.000 2.494 141 W HA -0.061 4.595 4.660 -0.006 0.000 0.286 141 W C 2.802 179.457 176.519 0.227 0.000 1.218 141 W CA 0.888 58.316 57.345 0.139 0.000 1.313 141 W CB -0.484 29.032 29.460 0.094 0.000 1.105 141 W HN 0.289 nan 8.180 nan 0.000 0.561 142 S N 0.137 116.169 115.700 0.553 0.000 2.481 142 S HA -0.132 4.335 4.470 -0.006 0.000 0.231 142 S C 1.416 176.127 174.600 0.186 0.000 0.996 142 S CA 0.968 59.382 58.200 0.356 0.000 0.942 142 S CB -0.596 62.810 63.200 0.345 0.000 0.768 142 S HN 0.205 nan 8.310 nan 0.000 0.520 143 N N 1.879 120.679 118.700 0.166 0.000 2.381 143 N HA -0.025 4.711 4.740 -0.006 0.000 0.182 143 N C 1.436 176.997 175.510 0.085 0.000 1.025 143 N CA 1.485 54.592 53.050 0.095 0.000 0.888 143 N CB -0.066 38.459 38.487 0.063 0.000 0.965 143 N HN 0.684 nan 8.380 nan 0.000 0.438 144 V N -3.305 116.686 119.914 0.129 0.000 3.346 144 V HA 0.343 4.459 4.120 -0.006 0.000 0.309 144 V C 0.526 176.709 176.094 0.148 0.000 1.457 144 V CA -0.051 62.326 62.300 0.128 0.000 1.069 144 V CB -0.098 31.807 31.823 0.137 0.000 0.944 144 V HN 0.163 nan 8.190 nan 0.000 0.449 145 T N -3.356 111.275 114.554 0.129 0.000 2.778 145 T HA 0.635 4.981 4.350 -0.006 0.000 0.293 145 T C -2.613 172.090 174.700 0.005 0.000 1.144 145 T CA -0.984 61.173 62.100 0.095 0.000 1.010 145 T CB 1.508 70.419 68.868 0.072 0.000 1.325 145 T HN 0.012 nan 8.240 nan 0.000 0.515 146 P HA 0.305 nan 4.420 nan 0.000 0.249 146 P C 0.141 177.286 177.300 -0.259 0.000 1.229 146 P CA -0.109 62.890 63.100 -0.169 0.000 0.788 146 P CB -0.151 31.395 31.700 -0.257 0.000 1.072 147 L N 0.072 121.146 121.223 -0.248 0.000 2.461 147 L HA 0.187 4.524 4.340 -0.006 0.000 0.272 147 L C 0.920 177.457 176.870 -0.555 0.000 1.197 147 L CA 0.081 54.648 54.840 -0.454 0.000 0.836 147 L CB 0.173 41.820 42.059 -0.686 0.000 1.105 147 L HN -0.198 nan 8.230 nan 0.000 0.477 148 K N 2.480 122.486 120.400 -0.658 0.000 2.270 148 K HA 0.547 4.864 4.320 -0.006 0.000 0.255 148 K C -1.193 175.054 176.600 -0.588 0.000 0.936 148 K CA -0.468 55.531 56.287 -0.480 0.000 0.809 148 K CB 2.027 34.339 32.500 -0.314 0.000 1.131 148 K HN 0.191 nan 8.250 nan 0.000 0.427 149 F N 0.315 120.252 119.950 -0.021 0.000 2.482 149 F HA 0.390 4.915 4.527 -0.004 0.000 0.331 149 F C 0.364 176.143 175.800 -0.035 0.000 1.115 149 F CA -0.539 57.411 58.000 -0.084 0.000 0.955 149 F CB 2.032 40.917 39.000 -0.191 0.000 1.136 149 F HN 0.201 nan 8.300 nan 0.000 0.452 150 S N 2.029 117.769 115.700 0.067 0.000 2.536 150 S HA 0.432 4.899 4.470 -0.006 0.000 0.287 150 S C -0.961 173.390 174.600 -0.415 0.000 1.101 150 S CA -1.107 57.047 58.200 -0.076 0.000 0.950 150 S CB 2.119 65.287 63.200 -0.053 0.000 1.056 150 S HN 0.534 nan 8.310 nan 0.000 0.481 151 K N 3.179 123.245 120.400 -0.558 0.000 2.201 151 K HA 0.555 4.872 4.320 -0.006 0.000 0.278 151 K C -0.593 175.764 176.600 -0.405 0.000 1.027 151 K CA -0.494 55.258 56.287 -0.893 0.000 0.909 151 K CB 0.302 32.413 32.500 -0.648 0.000 1.062 151 K HN 0.745 nan 8.250 nan 0.000 0.465 152 I N 0.704 121.073 120.570 -0.335 0.000 2.957 152 I HA 0.388 4.555 4.170 -0.006 0.000 0.310 152 I C -0.447 175.603 176.117 -0.112 0.000 1.063 152 I CA -0.965 60.236 61.300 -0.166 0.000 1.033 152 I CB 2.213 40.139 38.000 -0.124 0.000 1.230 152 I HN 0.636 nan 8.210 nan 0.000 0.447 153 N N 0.425 119.092 118.700 -0.054 0.000 2.171 153 N HA 0.178 4.914 4.740 -0.006 0.000 0.212 153 N C -0.504 175.008 175.510 0.004 0.000 1.184 153 N CA 0.012 53.056 53.050 -0.010 0.000 0.888 153 N CB 1.093 39.582 38.487 0.004 0.000 1.038 153 N HN 0.689 nan 8.380 nan 0.000 0.517 154 T N -0.617 113.932 114.554 -0.009 0.000 2.889 154 T HA 0.546 4.892 4.350 -0.006 0.000 0.315 154 T C -0.201 174.497 174.700 -0.003 0.000 1.291 154 T CA 0.301 62.402 62.100 0.001 0.000 1.028 154 T CB 1.164 70.031 68.868 -0.001 0.000 1.235 154 T HN 0.320 nan 8.240 nan 0.000 0.491 155 G N 2.668 111.472 108.800 0.006 0.000 2.692 155 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.248 155 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.248 155 G C 0.035 174.942 174.900 0.011 0.000 1.340 155 G CA 0.090 45.194 45.100 0.007 0.000 0.896 155 G HN 0.964 nan 8.290 nan 0.000 0.570 156 M N 1.350 120.958 119.600 0.013 0.000 2.292 156 M HA 0.533 5.009 4.480 -0.006 0.000 0.342 156 M C 0.821 177.131 176.300 0.017 0.000 1.538 156 M CA 0.500 55.813 55.300 0.023 0.000 1.163 156 M CB -0.155 32.461 32.600 0.026 0.000 1.823 156 M HN 1.308 nan 8.290 nan 0.000 0.462 157 A N 4.054 126.891 122.820 0.028 0.000 2.279 157 A HA 0.313 4.629 4.320 -0.006 0.000 0.303 157 A C 0.487 178.097 177.584 0.043 0.000 1.108 157 A CA -0.750 51.298 52.037 0.019 0.000 0.830 157 A CB 0.519 19.539 19.000 0.034 0.000 1.106 157 A HN 0.878 nan 8.150 nan 0.000 0.493 158 D N 0.167 120.562 120.400 -0.009 0.000 2.091 158 D HA -0.015 4.622 4.640 -0.006 0.000 0.199 158 D C 0.272 176.643 176.300 0.118 0.000 0.980 158 D CA 1.618 55.598 54.000 -0.034 0.000 0.831 158 D CB 0.010 40.548 40.800 -0.436 0.000 0.987 158 D HN 0.501 nan 8.370 nan 0.000 0.460 159 I N 1.949 122.595 120.570 0.126 0.000 2.337 159 I HA 0.112 4.279 4.170 -0.006 0.000 0.285 159 I C -0.607 175.661 176.117 0.253 0.000 1.041 159 I CA -0.797 60.654 61.300 0.253 0.000 1.199 159 I CB 1.649 39.843 38.000 0.323 0.000 1.370 159 I HN -0.154 nan 8.210 nan 0.000 0.470 160 L N 8.486 129.850 121.223 0.235 0.000 2.281 160 L HA 0.318 4.655 4.340 -0.006 0.000 0.285 160 L C -0.181 176.838 176.870 0.247 0.000 1.074 160 L CA -0.011 54.959 54.840 0.217 0.000 0.817 160 L CB 1.215 43.391 42.059 0.193 0.000 1.168 160 L HN 0.242 nan 8.230 nan 0.000 0.434 161 V N 6.428 126.458 119.914 0.193 0.000 2.406 161 V HA 0.421 4.537 4.120 -0.006 0.000 0.272 161 V C -0.187 175.913 176.094 0.010 0.000 1.043 161 V CA -0.468 61.904 62.300 0.120 0.000 0.915 161 V CB 1.391 33.232 31.823 0.030 0.000 0.988 161 V HN 0.502 nan 8.190 nan 0.000 0.466 162 V N 5.839 125.756 119.914 0.004 0.000 2.531 162 V HA 0.493 4.610 4.120 -0.006 0.000 0.301 162 V C -0.710 175.253 176.094 -0.217 0.000 1.034 162 V CA -0.623 61.626 62.300 -0.085 0.000 0.865 162 V CB 1.775 33.489 31.823 -0.182 0.000 0.995 162 V HN 0.646 nan 8.190 nan 0.000 0.424 163 F N 3.419 123.356 119.950 -0.022 0.000 2.405 163 F HA 0.796 5.322 4.527 -0.001 0.000 0.355 163 F C 0.595 176.392 175.800 -0.004 0.000 1.121 163 F CA -0.071 57.921 58.000 -0.014 0.000 1.112 163 F CB 1.557 40.522 39.000 -0.058 0.000 1.126 163 F HN 0.635 nan 8.300 nan 0.000 0.481 164 A N 4.368 127.270 122.820 0.137 0.000 2.594 164 A HA 0.944 5.260 4.320 -0.006 0.000 0.291 164 A C -1.032 176.655 177.584 0.172 0.000 1.105 164 A CA -1.076 51.010 52.037 0.081 0.000 0.694 164 A CB 1.964 20.884 19.000 -0.134 0.000 1.291 164 A HN 0.819 nan 8.150 nan 0.000 0.410 165 R N 0.112 120.742 120.500 0.216 0.000 2.854 165 R HA 0.799 5.135 4.340 -0.006 0.000 0.271 165 R C 0.603 177.119 176.300 0.360 0.000 0.994 165 R CA -0.101 56.170 56.100 0.286 0.000 0.945 165 R CB 0.964 31.373 30.300 0.182 0.000 1.194 165 R HN 2.393 nan 8.270 nan 0.000 0.476 166 G N 0.988 110.016 108.800 0.380 0.000 2.614 166 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.303 166 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.303 166 G C -0.109 175.005 174.900 0.357 0.000 1.270 166 G CA 0.170 45.455 45.100 0.309 0.000 0.988 166 G HN 1.104 nan 8.290 nan 0.000 0.551 167 A N 1.125 124.071 122.820 0.211 0.000 2.362 167 A HA 0.615 4.932 4.320 -0.006 0.000 0.276 167 A C 0.691 178.360 177.584 0.142 0.000 1.153 167 A CA 0.846 52.943 52.037 0.100 0.000 0.813 167 A CB -0.037 18.995 19.000 0.053 0.000 1.081 167 A HN 1.733 nan 8.150 nan 0.000 0.507 168 H N 1.802 120.908 119.070 0.060 0.000 2.777 168 H HA 0.378 4.924 4.556 -0.016 0.000 0.244 168 H C 0.714 176.071 175.328 0.048 0.000 1.185 168 H CA 0.216 56.299 56.048 0.058 0.000 0.945 168 H CB -0.312 29.490 29.762 0.066 0.000 1.994 168 H HN 1.475 nan 8.280 nan 0.000 0.638 169 G N 1.601 110.358 108.800 -0.072 0.000 2.175 169 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.244 169 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.244 169 G C -0.279 174.597 174.900 -0.039 0.000 0.982 169 G CA 0.326 45.413 45.100 -0.021 0.000 0.641 169 G HN 0.730 nan 8.290 nan 0.000 0.527 170 D N -0.977 119.364 120.400 -0.097 0.000 2.650 170 D HA 0.575 5.212 4.640 -0.006 0.000 0.255 170 D C 0.305 176.578 176.300 -0.046 0.000 1.135 170 D CA -0.355 53.613 54.000 -0.053 0.000 1.099 170 D CB 0.464 41.289 40.800 0.042 0.000 1.273 170 D HN -0.109 nan 8.370 nan 0.000 0.628 171 D N -2.307 118.145 120.400 0.087 0.000 2.395 171 D HA 0.044 4.681 4.640 -0.006 0.000 0.226 171 D C -0.680 175.714 176.300 0.157 0.000 1.146 171 D CA -0.176 53.889 54.000 0.109 0.000 0.830 171 D CB -0.233 40.626 40.800 0.098 0.000 0.958 171 D HN 0.365 nan 8.370 nan 0.000 0.501 172 H N 0.203 119.161 119.070 -0.187 0.000 2.418 172 H HA 0.478 5.008 4.556 -0.043 0.000 0.238 172 H C -0.135 175.086 175.328 -0.178 0.000 1.403 172 H CA -1.002 54.929 56.048 -0.195 0.000 1.419 172 H CB 0.900 30.422 29.762 -0.399 0.000 1.463 172 H HN 0.094 nan 8.280 nan 0.000 0.515 173 A N 2.723 125.520 122.820 -0.039 0.000 2.498 173 A HA 0.173 4.490 4.320 -0.006 0.000 0.239 173 A C -0.108 177.554 177.584 0.129 0.000 1.068 173 A CA 0.121 52.159 52.037 0.002 0.000 0.766 173 A CB -0.007 19.017 19.000 0.041 0.000 1.003 173 A HN 0.532 nan 8.150 nan 0.000 0.497 174 F N 0.249 120.412 119.950 0.355 0.000 2.378 174 F HA 0.288 4.800 4.527 -0.026 0.000 0.319 174 F C 1.023 176.914 175.800 0.151 0.000 1.155 174 F CA -0.168 57.978 58.000 0.243 0.000 1.157 174 F CB 1.216 40.329 39.000 0.188 0.000 1.252 174 F HN 0.708 nan 8.300 nan 0.000 0.550 175 D N 0.056 120.663 120.400 0.345 0.000 2.696 175 D HA 0.353 4.990 4.640 -0.006 0.000 0.269 175 D C 0.479 176.855 176.300 0.126 0.000 1.319 175 D CA 0.012 54.127 54.000 0.191 0.000 0.826 175 D CB 0.111 41.003 40.800 0.153 0.000 1.086 175 D HN 0.772 nan 8.370 nan 0.000 0.481 176 G N 0.777 109.652 108.800 0.125 0.000 2.698 176 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.233 176 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.233 176 G C -0.442 174.467 174.900 0.014 0.000 1.352 176 G CA -0.485 44.653 45.100 0.063 0.000 0.879 176 G HN 0.477 nan 8.290 nan 0.000 0.567 177 K N 1.089 121.483 120.400 -0.010 0.000 2.326 177 K HA 0.508 4.825 4.320 -0.006 0.000 0.275 177 K C 1.019 177.589 176.600 -0.050 0.000 1.018 177 K CA 1.142 57.398 56.287 -0.053 0.000 0.962 177 K CB 0.153 32.618 32.500 -0.057 0.000 0.953 177 K HN 2.565 nan 8.250 nan 0.000 0.475 178 G N 2.017 110.766 108.800 -0.084 0.000 2.698 178 G HA2 0.035 3.992 3.960 -0.006 0.000 0.225 178 G HA3 0.035 3.992 3.960 -0.006 0.000 0.225 178 G C 0.448 175.328 174.900 -0.034 0.000 1.345 178 G CA -0.266 44.796 45.100 -0.064 0.000 0.871 178 G HN 1.269 nan 8.290 nan 0.000 0.540 179 G N -0.672 108.120 108.800 -0.013 0.000 2.602 179 G HA2 -0.105 3.852 3.960 -0.006 0.000 0.310 179 G HA3 -0.105 3.852 3.960 -0.006 0.000 0.310 179 G C 0.505 175.421 174.900 0.027 0.000 1.183 179 G CA 0.835 45.945 45.100 0.017 0.000 0.979 179 G HN 1.805 nan 8.290 nan 0.000 0.545 180 I N 2.735 123.351 120.570 0.075 0.000 2.379 180 I HA 0.268 4.434 4.170 -0.006 0.000 0.290 180 I C 1.749 177.897 176.117 0.053 0.000 1.063 180 I CA 0.090 61.467 61.300 0.128 0.000 1.351 180 I CB 0.652 38.817 38.000 0.275 0.000 1.410 180 I HN 0.449 nan 8.210 nan 0.000 0.505 181 L N 5.487 126.722 121.223 0.020 0.000 2.249 181 L HA 0.251 4.587 4.340 -0.006 0.000 0.207 181 L C 0.844 177.690 176.870 -0.041 0.000 1.090 181 L CA 0.430 55.252 54.840 -0.030 0.000 0.802 181 L CB -0.074 41.981 42.059 -0.006 0.000 0.947 181 L HN 0.778 nan 8.230 nan 0.000 0.453 182 A N -1.220 121.583 122.820 -0.029 0.000 2.522 182 A HA 0.561 4.877 4.320 -0.006 0.000 0.291 182 A C -1.436 176.186 177.584 0.062 0.000 1.039 182 A CA -0.654 51.280 52.037 -0.171 0.000 0.643 182 A CB 0.828 19.531 19.000 -0.496 0.000 1.310 182 A HN 0.317 nan 8.150 nan 0.000 0.436 183 H N -1.141 117.956 119.070 0.045 0.000 2.990 183 H HA 0.893 5.440 4.556 -0.016 0.000 0.336 183 H C -0.721 174.388 175.328 -0.364 0.000 1.306 183 H CA -0.719 55.253 56.048 -0.128 0.000 1.118 183 H CB 1.567 31.248 29.762 -0.137 0.000 1.856 183 H HN 1.914 nan 8.280 nan 0.000 0.538 184 A N 1.092 123.742 122.820 -0.283 0.000 2.594 184 A HA 0.593 4.910 4.320 -0.006 0.000 0.295 184 A C -2.114 175.090 177.584 -0.634 0.000 1.071 184 A CA -0.762 51.055 52.037 -0.366 0.000 0.685 184 A CB 1.601 20.528 19.000 -0.121 0.000 1.285 184 A HN 0.417 nan 8.150 nan 0.000 0.405 185 F N 0.852 120.697 119.950 -0.175 0.000 2.469 185 F HA 0.597 5.153 4.527 0.048 0.000 0.332 185 F C 1.238 176.962 175.800 -0.127 0.000 1.103 185 F CA 0.062 57.946 58.000 -0.194 0.000 0.979 185 F CB 2.038 40.916 39.000 -0.204 0.000 1.137 185 F HN 0.811 nan 8.300 nan 0.000 0.463 186 G N 1.846 110.643 108.800 -0.005 0.000 2.684 186 G HA2 0.383 4.340 3.960 -0.006 0.000 0.255 186 G HA3 0.383 4.340 3.960 -0.006 0.000 0.255 186 G C -2.763 172.032 174.900 -0.175 0.000 1.219 186 G CA -1.383 43.667 45.100 -0.084 0.000 0.901 186 G HN 0.326 nan 8.290 nan 0.000 0.548 187 P HA 0.369 nan 4.420 nan 0.000 0.265 187 P C 0.502 177.378 177.300 -0.707 0.000 1.187 187 P CA 1.057 63.544 63.100 -1.022 0.000 0.766 187 P CB 0.992 31.913 31.700 -1.298 0.000 0.820 188 G N 0.584 108.930 108.800 -0.756 0.000 2.356 188 G HA2 0.338 4.294 3.960 -0.006 0.000 0.300 188 G HA3 0.338 4.294 3.960 -0.006 0.000 0.300 188 G C -0.715 174.128 174.900 -0.094 0.000 1.331 188 G CA -0.258 44.649 45.100 -0.320 0.000 0.905 188 G HN 0.565 nan 8.290 nan 0.000 0.587 189 S N -0.607 115.074 115.700 -0.032 0.000 2.655 189 S HA 0.769 5.235 4.470 -0.006 0.000 0.265 189 S C 1.576 176.184 174.600 0.014 0.000 1.240 189 S CA 0.923 59.148 58.200 0.042 0.000 0.986 189 S CB 1.014 64.228 63.200 0.023 0.000 0.985 189 S HN 2.862 nan 8.310 nan 0.000 0.562 190 G N 1.523 110.341 108.800 0.029 0.000 2.596 190 G HA2 -0.352 3.604 3.960 -0.006 0.000 0.304 190 G HA3 -0.352 3.604 3.960 -0.006 0.000 0.304 190 G C 0.847 175.733 174.900 -0.023 0.000 1.189 190 G CA 0.567 45.661 45.100 -0.010 0.000 0.986 190 G HN 1.769 nan 8.290 nan 0.000 0.548 191 I N 1.560 122.045 120.570 -0.141 0.000 3.001 191 I HA 0.317 4.484 4.170 -0.006 0.000 0.268 191 I C 1.500 177.486 176.117 -0.219 0.000 1.267 191 I CA 1.014 62.156 61.300 -0.264 0.000 1.472 191 I CB -1.185 36.430 38.000 -0.642 0.000 1.089 191 I HN 0.816 nan 8.210 nan 0.000 0.468 192 G N 1.444 110.179 108.800 -0.108 0.000 2.265 192 G HA2 0.283 4.239 3.960 -0.006 0.000 0.240 192 G HA3 0.283 4.239 3.960 -0.006 0.000 0.240 192 G C 1.053 176.070 174.900 0.196 0.000 1.270 192 G CA 0.401 45.502 45.100 0.002 0.000 0.901 192 G HN 0.841 nan 8.290 nan 0.000 0.507 193 G N 2.262 111.222 108.800 0.266 0.000 2.241 193 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.244 193 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.244 193 G C 0.266 175.372 174.900 0.343 0.000 0.998 193 G CA 0.384 45.762 45.100 0.464 0.000 0.621 193 G HN 0.810 nan 8.290 nan 0.000 0.519 194 D N 1.165 121.746 120.400 0.301 0.000 2.372 194 D HA 0.604 5.240 4.640 -0.006 0.000 0.243 194 D C 0.477 176.874 176.300 0.161 0.000 1.121 194 D CA 1.080 55.237 54.000 0.261 0.000 0.898 194 D CB 1.387 42.343 40.800 0.261 0.000 1.202 194 D HN 0.906 nan 8.370 nan 0.000 0.428 195 A N 2.340 125.249 122.820 0.149 0.000 2.335 195 A HA 0.459 4.776 4.320 -0.006 0.000 0.304 195 A C -1.023 176.629 177.584 0.113 0.000 1.118 195 A CA -0.647 51.387 52.037 -0.005 0.000 0.757 195 A CB 0.572 19.566 19.000 -0.010 0.000 1.188 195 A HN 0.664 nan 8.150 nan 0.000 0.460 196 H N 0.990 119.952 119.070 -0.179 0.000 2.469 196 H HA 0.542 5.098 4.556 -0.001 0.000 0.342 196 H C -1.529 173.521 175.328 -0.463 0.000 1.115 196 H CA -0.501 55.462 56.048 -0.142 0.000 1.204 196 H CB 1.830 31.609 29.762 0.028 0.000 1.492 196 H HN 0.590 nan 8.280 nan 0.000 0.499 197 F N 1.172 120.965 119.950 -0.261 0.000 2.467 197 F HA 0.073 4.611 4.527 0.019 0.000 0.336 197 F C 0.369 175.962 175.800 -0.345 0.000 1.123 197 F CA -0.984 56.745 58.000 -0.451 0.000 0.964 197 F CB 1.266 39.618 39.000 -1.080 0.000 1.136 197 F HN 0.526 nan 8.300 nan 0.000 0.447 198 D N 2.871 122.940 120.400 -0.552 0.000 2.368 198 D HA -0.062 4.575 4.640 -0.006 0.000 0.268 198 D C 1.178 177.589 176.300 0.185 0.000 1.298 198 D CA 0.478 54.047 54.000 -0.719 0.000 0.938 198 D CB 0.737 40.972 40.800 -0.943 0.000 1.101 198 D HN 0.541 nan 8.370 nan 0.000 0.509 199 E N 2.611 122.944 120.200 0.221 0.000 2.265 199 E HA -0.154 4.193 4.350 -0.006 0.000 0.196 199 E C 0.755 177.454 176.600 0.164 0.000 0.996 199 E CA 0.941 57.544 56.400 0.338 0.000 0.832 199 E CB 0.108 29.953 29.700 0.241 0.000 0.756 199 E HN 0.439 nan 8.360 nan 0.000 0.491 200 D N 0.649 121.086 120.400 0.061 0.000 2.350 200 D HA -0.080 4.556 4.640 -0.006 0.000 0.216 200 D C 0.129 176.371 176.300 -0.096 0.000 0.968 200 D CA 0.553 54.553 54.000 -0.000 0.000 0.894 200 D CB 0.007 40.814 40.800 0.012 0.000 0.909 200 D HN 0.261 nan 8.370 nan 0.000 0.520 201 E N -0.088 119.977 120.200 -0.225 0.000 2.369 201 E HA 0.125 4.472 4.350 -0.006 0.000 0.255 201 E C -0.309 175.963 176.600 -0.546 0.000 1.172 201 E CA -0.550 55.545 56.400 -0.509 0.000 0.932 201 E CB 0.621 29.724 29.700 -0.995 0.000 1.040 201 E HN -0.034 nan 8.360 nan 0.000 0.454 202 F N 1.396 120.950 119.950 -0.660 0.000 2.308 202 F HA 0.271 4.794 4.527 -0.007 0.000 0.370 202 F C -0.961 174.535 175.800 -0.508 0.000 1.100 202 F CA -1.174 56.562 58.000 -0.440 0.000 1.108 202 F CB 0.280 39.134 39.000 -0.244 0.000 1.293 202 F HN 0.306 nan 8.300 nan 0.000 0.478 203 W N 5.173 126.133 121.300 -0.566 0.000 2.266 203 W HA 0.445 5.093 4.660 -0.019 0.000 0.317 203 W C 0.340 176.444 176.519 -0.691 0.000 1.310 203 W CA -0.248 56.819 57.345 -0.464 0.000 1.207 203 W CB 1.216 30.500 29.460 -0.294 0.000 1.199 203 W HN 0.591 nan 8.180 nan 0.000 0.544 204 T N -1.991 112.417 114.554 -0.243 0.000 2.864 204 T HA 0.295 4.641 4.350 -0.006 0.000 0.299 204 T C 0.762 175.348 174.700 -0.190 0.000 1.166 204 T CA -0.344 61.526 62.100 -0.383 0.000 1.007 204 T CB 1.431 69.869 68.868 -0.717 0.000 1.219 204 T HN 0.431 nan 8.240 nan 0.000 0.506 205 T N -1.488 112.958 114.554 -0.181 0.000 3.118 205 T HA 0.110 4.457 4.350 -0.006 0.000 0.260 205 T C 0.960 175.715 174.700 0.092 0.000 1.139 205 T CA 0.890 63.002 62.100 0.020 0.000 1.085 205 T CB -0.813 68.120 68.868 0.108 0.000 0.934 205 T HN 0.929 nan 8.240 nan 0.000 0.518 206 H N -0.043 119.100 119.070 0.121 0.000 3.971 206 H HA 0.522 5.076 4.556 -0.004 0.000 0.370 206 H C 1.224 176.509 175.328 -0.072 0.000 1.647 206 H CA -0.021 56.079 56.048 0.086 0.000 1.211 206 H CB 0.483 30.257 29.762 0.021 0.000 1.343 206 H HN 0.153 nan 8.280 nan 0.000 0.748 207 S N -0.413 115.180 115.700 -0.178 0.000 2.527 207 S HA 0.164 4.631 4.470 -0.006 0.000 0.222 207 S C 1.227 175.770 174.600 -0.095 0.000 0.985 207 S CA 0.033 57.836 58.200 -0.661 0.000 0.921 207 S CB -0.563 62.013 63.200 -1.040 0.000 0.772 207 S HN 0.793 nan 8.310 nan 0.000 0.529 208 G N 0.630 109.586 108.800 0.260 0.000 2.634 208 G HA2 0.468 4.424 3.960 -0.006 0.000 0.255 208 G HA3 0.468 4.424 3.960 -0.006 0.000 0.255 208 G C 0.946 175.897 174.900 0.085 0.000 1.205 208 G CA -0.216 45.008 45.100 0.207 0.000 0.884 208 G HN 0.818 nan 8.290 nan 0.000 0.549 209 G N -0.348 108.528 108.800 0.127 0.000 2.684 209 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.342 209 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.342 209 G C 0.357 175.174 174.900 -0.139 0.000 1.316 209 G CA 1.007 46.134 45.100 0.045 0.000 0.994 209 G HN 1.365 nan 8.290 nan 0.000 0.541 210 T N 1.530 115.895 114.554 -0.315 0.000 2.809 210 T HA 0.432 4.778 4.350 -0.006 0.000 0.284 210 T C 0.119 174.785 174.700 -0.058 0.000 0.992 210 T CA -0.461 61.368 62.100 -0.452 0.000 0.957 210 T CB 1.276 69.611 68.868 -0.888 0.000 0.942 210 T HN 0.674 nan 8.240 nan 0.000 0.439 211 N N 3.430 122.261 118.700 0.219 0.000 2.438 211 N HA 0.002 4.738 4.740 -0.006 0.000 0.267 211 N C 0.952 176.712 175.510 0.416 0.000 1.222 211 N CA -0.303 52.970 53.050 0.372 0.000 0.930 211 N CB 0.748 39.587 38.487 0.587 0.000 1.083 211 N HN 0.443 nan 8.380 nan 0.000 0.476 212 L N 6.816 128.249 121.223 0.349 0.000 2.056 212 L HA -0.057 4.279 4.340 -0.006 0.000 0.207 212 L C 1.872 178.778 176.870 0.061 0.000 1.078 212 L CA 1.605 56.568 54.840 0.205 0.000 0.749 212 L CB -0.996 41.072 42.059 0.014 0.000 0.901 212 L HN 0.673 nan 8.230 nan 0.000 0.433 213 F N -0.253 119.683 119.950 -0.023 0.000 2.043 213 F HA -0.293 4.235 4.527 0.002 0.000 0.297 213 F C 2.131 177.848 175.800 -0.139 0.000 1.121 213 F CA 2.126 60.054 58.000 -0.121 0.000 1.199 213 F CB -0.374 38.550 39.000 -0.127 0.000 0.968 213 F HN 0.050 nan 8.300 nan 0.000 0.478 214 L N -0.065 120.945 121.223 -0.356 0.000 2.013 214 L HA -0.278 4.058 4.340 -0.006 0.000 0.212 214 L C 2.388 179.152 176.870 -0.177 0.000 1.073 214 L CA 2.087 56.670 54.840 -0.427 0.000 0.753 214 L CB -1.127 40.893 42.059 -0.065 0.000 0.890 214 L HN 0.286 nan 8.230 nan 0.000 0.432 215 T N -0.479 114.149 114.554 0.124 0.000 2.777 215 T HA -0.104 4.242 4.350 -0.006 0.000 0.266 215 T C 1.982 176.800 174.700 0.196 0.000 1.040 215 T CA 1.093 63.346 62.100 0.255 0.000 1.141 215 T CB -0.253 68.903 68.868 0.479 0.000 0.868 215 T HN 0.437 nan 8.240 nan 0.000 0.444 216 A N 1.155 124.041 122.820 0.110 0.000 1.933 216 A HA -0.029 4.288 4.320 -0.006 0.000 0.218 216 A C 2.583 180.065 177.584 -0.169 0.000 1.175 216 A CA 1.188 53.245 52.037 0.033 0.000 0.628 216 A CB -1.047 17.814 19.000 -0.233 0.000 0.814 216 A HN 0.345 nan 8.150 nan 0.000 0.444 217 V N -0.498 119.209 119.914 -0.345 0.000 2.295 217 V HA -0.312 3.805 4.120 -0.006 0.000 0.246 217 V C 2.470 178.625 176.094 0.102 0.000 1.049 217 V CA 2.571 64.702 62.300 -0.280 0.000 1.024 217 V CB -0.987 30.398 31.823 -0.730 0.000 0.648 217 V HN 0.876 nan 8.190 nan 0.000 0.447 218 H N 0.046 119.080 119.070 -0.059 0.000 2.321 218 H HA -0.152 4.385 4.556 -0.031 0.000 0.300 218 H C 2.318 177.560 175.328 -0.144 0.000 1.087 218 H CA 1.984 58.020 56.048 -0.020 0.000 1.319 218 H CB 0.146 29.913 29.762 0.009 0.000 1.379 218 H HN 0.316 nan 8.280 nan 0.000 0.501 219 E N 0.588 120.792 120.200 0.007 0.000 2.047 219 E HA -0.118 4.228 4.350 -0.006 0.000 0.191 219 E C 2.532 179.047 176.600 -0.142 0.000 0.987 219 E CA 1.171 57.539 56.400 -0.053 0.000 0.799 219 E CB -0.308 29.302 29.700 -0.150 0.000 0.752 219 E HN 0.627 nan 8.360 nan 0.000 0.449 220 I N 0.794 121.249 120.570 -0.192 0.000 2.423 220 I HA -0.190 3.976 4.170 -0.006 0.000 0.254 220 I C 2.361 178.199 176.117 -0.465 0.000 1.151 220 I CA 1.106 62.221 61.300 -0.308 0.000 1.421 220 I CB -0.620 37.074 38.000 -0.510 0.000 1.079 220 I HN 0.100 nan 8.210 nan 0.000 0.431 221 G N 0.571 109.057 108.800 -0.524 0.000 2.476 221 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.218 221 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.218 221 G C 1.498 176.094 174.900 -0.506 0.000 1.164 221 G CA 0.810 45.409 45.100 -0.835 0.000 0.768 221 G HN 0.374 nan 8.290 nan 0.000 0.560 222 H N 0.718 119.591 119.070 -0.328 0.000 2.389 222 H HA 0.027 4.610 4.556 0.046 0.000 0.299 222 H C 2.965 178.197 175.328 -0.158 0.000 1.081 222 H CA 1.266 57.159 56.048 -0.258 0.000 1.345 222 H CB -0.389 29.215 29.762 -0.264 0.000 1.393 222 H HN 0.290 nan 8.280 nan 0.000 0.520 223 S N 0.420 116.129 115.700 0.014 0.000 2.442 223 S HA -0.034 4.433 4.470 -0.006 0.000 0.236 223 S C 2.159 176.933 174.600 0.290 0.000 1.007 223 S CA 0.593 58.884 58.200 0.152 0.000 0.965 223 S CB -0.020 63.292 63.200 0.186 0.000 0.773 223 S HN 0.302 nan 8.310 nan 0.000 0.504 224 L N -0.181 121.120 121.223 0.129 0.000 2.554 224 L HA 0.294 4.631 4.340 -0.006 0.000 0.225 224 L C 1.593 178.562 176.870 0.165 0.000 1.104 224 L CA 0.435 55.424 54.840 0.248 0.000 0.866 224 L CB 0.014 42.064 42.059 -0.016 0.000 1.047 224 L HN 0.481 nan 8.230 nan 0.000 0.468 225 G N 0.371 109.171 108.800 -0.000 0.000 2.154 225 G HA2 -0.192 3.765 3.960 -0.006 0.000 0.186 225 G HA3 -0.192 3.765 3.960 -0.006 0.000 0.186 225 G C 0.039 174.903 174.900 -0.059 0.000 1.000 225 G CA -0.584 44.486 45.100 -0.051 0.000 0.664 225 G HN 0.107 nan 8.290 nan 0.000 0.513 226 L N 1.068 122.236 121.223 -0.092 0.000 2.397 226 L HA 0.580 4.916 4.340 -0.006 0.000 0.271 226 L C 1.541 178.409 176.870 -0.002 0.000 1.148 226 L CA 0.213 55.000 54.840 -0.088 0.000 0.825 226 L CB 0.963 42.903 42.059 -0.200 0.000 1.117 226 L HN 0.242 nan 8.230 nan 0.000 0.456 227 G N 0.917 109.716 108.800 -0.003 0.000 2.574 227 G HA2 0.283 4.239 3.960 -0.006 0.000 0.248 227 G HA3 0.283 4.239 3.960 -0.006 0.000 0.248 227 G C -0.666 174.277 174.900 0.073 0.000 1.422 227 G CA -0.465 44.632 45.100 -0.005 0.000 1.051 227 G HN 0.635 nan 8.290 nan 0.000 0.560 228 H N -1.335 117.817 119.070 0.137 0.000 2.482 228 H HA 0.485 5.005 4.556 -0.059 0.000 0.344 228 H C -0.088 175.315 175.328 0.126 0.000 1.151 228 H CA -0.216 55.920 56.048 0.146 0.000 1.300 228 H CB 1.608 31.451 29.762 0.134 0.000 1.494 228 H HN 0.408 nan 8.280 nan 0.000 0.542 229 S N 0.373 116.262 115.700 0.315 0.000 2.475 229 S HA 0.084 4.550 4.470 -0.006 0.000 0.298 229 S C 1.006 175.793 174.600 0.311 0.000 1.119 229 S CA -0.534 57.819 58.200 0.255 0.000 1.085 229 S CB 0.891 64.239 63.200 0.245 0.000 1.028 229 S HN 0.748 nan 8.310 nan 0.000 0.489 230 S N 2.461 118.307 115.700 0.244 0.000 2.522 230 S HA 0.005 4.471 4.470 -0.006 0.000 0.227 230 S C 0.406 175.178 174.600 0.287 0.000 0.986 230 S CA 0.117 58.486 58.200 0.281 0.000 0.929 230 S CB -0.339 62.961 63.200 0.165 0.000 0.769 230 S HN 0.757 nan 8.310 nan 0.000 0.529 231 D N 3.299 123.799 120.400 0.167 0.000 2.338 231 D HA 0.256 4.893 4.640 -0.006 0.000 0.255 231 D C -1.846 174.275 176.300 -0.298 0.000 1.237 231 D CA -2.337 51.648 54.000 -0.025 0.000 0.883 231 D CB 1.355 42.161 40.800 0.011 0.000 1.087 231 D HN 0.028 nan 8.370 nan 0.000 0.485 232 P HA -0.111 nan 4.420 nan 0.000 0.223 232 P C 0.662 177.608 177.300 -0.590 0.000 1.144 232 P CA 1.126 63.419 63.100 -1.345 0.000 0.783 232 P CB 0.295 31.480 31.700 -0.859 0.000 0.771 233 K N -1.195 119.024 120.400 -0.300 0.000 2.400 233 K HA 0.194 4.511 4.320 -0.006 0.000 0.194 233 K C 0.932 177.489 176.600 -0.072 0.000 1.033 233 K CA -0.101 56.090 56.287 -0.158 0.000 1.021 233 K CB 0.050 32.478 32.500 -0.120 0.000 0.808 233 K HN 0.070 nan 8.250 nan 0.000 0.505 234 A N 0.672 123.480 122.820 -0.019 0.000 2.340 234 A HA 0.096 4.413 4.320 -0.006 0.000 0.268 234 A C 1.151 178.837 177.584 0.170 0.000 1.100 234 A CA -0.334 51.754 52.037 0.085 0.000 0.803 234 A CB 0.965 20.045 19.000 0.133 0.000 1.043 234 A HN 0.034 nan 8.150 nan 0.000 0.488 235 V N 2.134 122.175 119.914 0.211 0.000 2.759 235 V HA -0.125 3.991 4.120 -0.006 0.000 0.256 235 V C 1.557 177.899 176.094 0.415 0.000 1.080 235 V CA 1.784 64.251 62.300 0.278 0.000 1.101 235 V CB -0.452 31.543 31.823 0.288 0.000 0.698 235 V HN 0.777 nan 8.190 nan 0.000 0.477 236 M N -0.838 118.981 119.600 0.366 0.000 2.561 236 M HA 0.172 4.649 4.480 -0.006 0.000 0.238 236 M C 0.609 177.182 176.300 0.455 0.000 1.131 236 M CA -0.434 55.075 55.300 0.349 0.000 1.046 236 M CB -1.144 31.564 32.600 0.180 0.000 1.532 236 M HN 0.328 nan 8.290 nan 0.000 0.497 237 F N 3.007 123.073 119.950 0.193 0.000 2.623 237 F HA 0.041 4.580 4.527 0.020 0.000 0.383 237 F C -1.391 174.396 175.800 -0.021 0.000 1.077 237 F CA -1.413 56.628 58.000 0.068 0.000 1.268 237 F CB 0.384 39.402 39.000 0.029 0.000 1.053 237 F HN 0.008 nan 8.300 nan 0.000 0.571 238 P HA -0.088 nan 4.420 nan 0.000 0.219 238 P C -0.159 176.852 177.300 -0.482 0.000 1.146 238 P CA 1.397 64.010 63.100 -0.812 0.000 0.808 238 P CB 0.061 31.202 31.700 -0.932 0.000 0.779 239 T N -0.301 113.996 114.554 -0.429 0.000 2.799 239 T HA 0.182 4.529 4.350 -0.006 0.000 0.286 239 T C -0.615 174.125 174.700 0.067 0.000 0.973 239 T CA -0.396 61.642 62.100 -0.103 0.000 1.035 239 T CB 0.137 68.984 68.868 -0.034 0.000 0.932 239 T HN -0.070 nan 8.240 nan 0.000 0.469 240 Y N 3.935 124.210 120.300 -0.042 0.000 2.650 240 Y HA 0.193 4.735 4.550 -0.012 0.000 0.331 240 Y C 0.446 176.386 175.900 0.066 0.000 1.165 240 Y CA 0.346 58.444 58.100 -0.003 0.000 1.473 240 Y CB 0.262 38.718 38.460 -0.006 0.000 1.224 240 Y HN 0.352 nan 8.280 nan 0.000 0.533 241 K N 7.123 127.221 120.400 -0.503 0.000 2.376 241 K HA 0.127 4.443 4.320 -0.006 0.000 0.257 241 K C -1.704 174.538 176.600 -0.597 0.000 0.939 241 K CA -0.997 55.056 56.287 -0.390 0.000 0.809 241 K CB 0.871 33.287 32.500 -0.139 0.000 1.121 241 K HN 0.755 nan 8.250 nan 0.000 0.425 242 Y N 4.730 124.755 120.300 -0.459 0.000 2.605 242 Y HA 0.123 4.668 4.550 -0.008 0.000 0.336 242 Y C -0.359 175.502 175.900 -0.066 0.000 1.111 242 Y CA 0.093 58.071 58.100 -0.204 0.000 1.422 242 Y CB 0.310 38.790 38.460 0.034 0.000 1.193 242 Y HN 0.237 nan 8.280 nan 0.000 0.526 243 V N 3.306 122.744 119.914 -0.793 0.000 2.864 243 V HA 0.379 4.495 4.120 -0.006 0.000 0.314 243 V C -0.279 175.331 176.094 -0.806 0.000 1.073 243 V CA -1.331 60.637 62.300 -0.553 0.000 0.956 243 V CB 1.850 33.576 31.823 -0.162 0.000 1.023 243 V HN 0.694 nan 8.190 nan 0.000 0.435 244 D N 2.220 122.421 120.400 -0.333 0.000 2.502 244 D HA 0.018 4.654 4.640 -0.006 0.000 0.249 244 D C 1.259 177.551 176.300 -0.014 0.000 1.188 244 D CA 0.521 54.468 54.000 -0.089 0.000 0.890 244 D CB 0.882 41.715 40.800 0.055 0.000 1.140 244 D HN 0.736 nan 8.370 nan 0.000 0.505 245 I N 1.370 121.958 120.570 0.030 0.000 3.001 245 I HA -0.091 4.076 4.170 -0.006 0.000 0.268 245 I C 1.290 177.400 176.117 -0.012 0.000 1.267 245 I CA 0.421 61.755 61.300 0.056 0.000 1.472 245 I CB -0.164 37.863 38.000 0.045 0.000 1.089 245 I HN 0.142 nan 8.210 nan 0.000 0.468 246 N N 1.121 119.839 118.700 0.030 0.000 2.415 246 N HA -0.025 4.711 4.740 -0.006 0.000 0.176 246 N C 1.303 176.831 175.510 0.029 0.000 1.042 246 N CA 1.548 54.606 53.050 0.015 0.000 0.902 246 N CB 0.145 38.654 38.487 0.036 0.000 0.986 246 N HN 0.613 nan 8.380 nan 0.000 0.447 247 T N -2.394 112.189 114.554 0.048 0.000 3.252 247 T HA 0.208 4.555 4.350 -0.006 0.000 0.286 247 T C -0.004 174.712 174.700 0.027 0.000 1.013 247 T CA -0.702 61.413 62.100 0.025 0.000 0.914 247 T CB -0.921 67.951 68.868 0.007 0.000 1.131 247 T HN 0.008 nan 8.240 nan 0.000 0.529 248 F N 3.015 122.946 119.950 -0.031 0.000 2.529 248 F HA 0.597 5.120 4.527 -0.006 0.000 0.365 248 F C 0.198 175.983 175.800 -0.025 0.000 1.102 248 F CA -0.477 57.516 58.000 -0.012 0.000 1.271 248 F CB 0.497 39.561 39.000 0.106 0.000 1.120 248 F HN 0.067 nan 8.300 nan 0.000 0.579 249 R N 6.035 125.786 120.500 -1.250 0.000 2.584 249 R HA 0.407 4.743 4.340 -0.006 0.000 0.276 249 R C -1.319 174.253 176.300 -1.214 0.000 1.046 249 R CA -1.062 54.444 56.100 -0.991 0.000 0.906 249 R CB 1.690 31.734 30.300 -0.427 0.000 1.215 249 R HN 0.672 nan 8.270 nan 0.000 0.449 250 L N 2.290 123.043 121.223 -0.784 0.000 2.514 250 L HA 0.031 4.367 4.340 -0.006 0.000 0.280 250 L C 0.982 177.681 176.870 -0.285 0.000 1.223 250 L CA 0.303 54.893 54.840 -0.418 0.000 0.864 250 L CB 0.459 42.364 42.059 -0.257 0.000 1.118 250 L HN 0.764 nan 8.230 nan 0.000 0.494 251 S N 2.422 118.022 115.700 -0.167 0.000 2.614 251 S HA 0.314 4.780 4.470 -0.006 0.000 0.265 251 S C 1.184 175.754 174.600 -0.050 0.000 1.303 251 S CA -0.195 57.942 58.200 -0.105 0.000 1.000 251 S CB 1.534 64.698 63.200 -0.059 0.000 0.935 251 S HN 0.701 nan 8.310 nan 0.000 0.551 252 A N 1.233 124.031 122.820 -0.037 0.000 1.884 252 A HA -0.192 4.124 4.320 -0.006 0.000 0.219 252 A C 1.840 179.440 177.584 0.026 0.000 1.197 252 A CA 2.450 54.482 52.037 -0.008 0.000 0.637 252 A CB -1.805 17.189 19.000 -0.011 0.000 0.827 252 A HN 1.046 nan 8.150 nan 0.000 0.450 253 D N -0.433 119.988 120.400 0.034 0.000 2.133 253 D HA -0.179 4.458 4.640 -0.006 0.000 0.195 253 D C 1.421 177.785 176.300 0.106 0.000 0.997 253 D CA 1.679 55.717 54.000 0.064 0.000 0.840 253 D CB -0.161 40.675 40.800 0.060 0.000 0.947 253 D HN 0.459 nan 8.370 nan 0.000 0.452 254 D N 0.001 120.474 120.400 0.122 0.000 2.104 254 D HA -0.152 4.484 4.640 -0.006 0.000 0.194 254 D C 2.303 178.756 176.300 0.255 0.000 0.994 254 D CA 0.802 54.933 54.000 0.217 0.000 0.830 254 D CB -0.186 40.723 40.800 0.182 0.000 0.959 254 D HN 0.385 nan 8.370 nan 0.000 0.452 255 I N 1.401 122.064 120.570 0.156 0.000 2.142 255 I HA -0.275 3.891 4.170 -0.006 0.000 0.240 255 I C 2.740 178.938 176.117 0.136 0.000 1.078 255 I CA 1.069 62.456 61.300 0.145 0.000 1.343 255 I CB -0.618 37.423 38.000 0.070 0.000 1.046 255 I HN 0.062 nan 8.210 nan 0.000 0.405 256 R N 1.842 122.401 120.500 0.099 0.000 2.094 256 R HA -0.128 4.209 4.340 -0.006 0.000 0.239 256 R C 2.368 178.727 176.300 0.099 0.000 1.137 256 R CA 1.888 58.039 56.100 0.085 0.000 0.943 256 R CB -1.519 28.818 30.300 0.061 0.000 0.850 256 R HN 0.276 nan 8.270 nan 0.000 0.433 257 G N 1.240 110.109 108.800 0.115 0.000 2.491 257 G HA2 -0.298 3.659 3.960 -0.006 0.000 0.218 257 G HA3 -0.298 3.659 3.960 -0.006 0.000 0.218 257 G C 1.404 176.379 174.900 0.124 0.000 1.180 257 G CA 1.048 46.213 45.100 0.108 0.000 0.774 257 G HN 0.316 nan 8.290 nan 0.000 0.562 258 I N 0.709 121.398 120.570 0.199 0.000 2.315 258 I HA -0.107 4.059 4.170 -0.006 0.000 0.248 258 I C 2.924 179.198 176.117 0.262 0.000 1.117 258 I CA 1.131 62.578 61.300 0.245 0.000 1.404 258 I CB -0.215 37.994 38.000 0.347 0.000 1.071 258 I HN 0.255 nan 8.210 nan 0.000 0.419 259 Q N -0.366 119.556 119.800 0.202 0.000 2.170 259 Q HA -0.166 4.171 4.340 -0.006 0.000 0.203 259 Q C 2.211 178.277 176.000 0.110 0.000 0.976 259 Q CA 1.915 57.814 55.803 0.160 0.000 0.858 259 Q CB -0.339 28.472 28.738 0.122 0.000 0.907 259 Q HN 0.642 nan 8.270 nan 0.000 0.433 260 S N 0.338 116.084 115.700 0.077 0.000 2.489 260 S HA 0.020 4.487 4.470 -0.006 0.000 0.228 260 S C 1.926 176.512 174.600 -0.023 0.000 0.995 260 S CA 0.349 58.566 58.200 0.029 0.000 0.934 260 S CB -0.172 63.041 63.200 0.022 0.000 0.771 260 S HN 0.220 nan 8.310 nan 0.000 0.522 261 L N -1.016 120.185 121.223 -0.037 0.000 2.131 261 L HA 0.220 4.556 4.340 -0.006 0.000 0.206 261 L C 0.260 176.870 176.870 -0.432 0.000 1.087 261 L CA 0.773 55.464 54.840 -0.248 0.000 0.767 261 L CB -0.169 41.724 42.059 -0.276 0.000 0.917 261 L HN 0.303 nan 8.230 nan 0.000 0.441 262 Y N -1.216 119.122 120.300 0.063 0.000 2.605 262 Y HA 0.609 5.153 4.550 -0.010 0.000 0.343 262 Y C 0.813 176.756 175.900 0.073 0.000 1.036 262 Y CA -0.598 57.551 58.100 0.082 0.000 1.065 262 Y CB 1.076 39.600 38.460 0.107 0.000 1.288 262 Y HN 0.094 nan 8.280 nan 0.000 0.481 263 G N 0.000 108.945 108.800 0.241 0.000 5.446 263 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 263 G HA3 0.000 3.956 3.960 -0.006 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