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 1umh_1_A DATA FIRST_RESID 114 DATA SEQUENCE GSHFYFLSKR RRNLLRNPCG EEDLEGWSDV EHGGDGWKVE ELPGDNGVEF DATA SEQUENCE TQDDSVKKYF ASSFEWCRKA QVIDLQAEGY WEELLDTTQP AIVVKDWYSG DATA SEQUENCE RTDAGSLYEL TVRLLSENED VLAEFATGQV AVPEDGSWME ISHTFIDYGP DATA SEQUENCE GVRFVRFEHG GQDSVYWKGW FGARVTNSSV WVEP 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 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 114 G C 0.000 174.929 174.900 0.049 0.000 0.946 114 G CA 0.000 44.956 45.100 -0.240 0.000 0.502 115 S N -0.532 115.179 115.700 0.018 0.000 2.585 115 S HA 0.328 4.801 4.470 0.005 0.000 0.273 115 S C 0.955 175.716 174.600 0.269 0.000 1.339 115 S CA 0.041 58.338 58.200 0.162 0.000 1.028 115 S CB 1.592 64.873 63.200 0.134 0.000 0.906 115 S HN 0.278 nan 8.310 nan 0.000 0.528 116 H N 0.255 119.534 119.070 0.349 0.000 2.353 116 H HA -0.115 4.443 4.556 0.005 0.000 0.298 116 H C 1.450 176.939 175.328 0.269 0.000 1.103 116 H CA 2.353 58.609 56.048 0.346 0.000 1.293 116 H CB -0.209 29.698 29.762 0.240 0.000 1.372 116 H HN 0.732 nan 8.280 nan 0.000 0.501 117 F N -0.357 119.740 119.950 0.244 0.000 2.126 117 F HA -0.319 4.211 4.527 0.005 0.000 0.299 117 F C 2.260 178.116 175.800 0.094 0.000 1.096 117 F CA 1.585 59.677 58.000 0.154 0.000 1.255 117 F CB -0.399 38.668 39.000 0.112 0.000 0.997 117 F HN 0.248 nan 8.300 nan 0.000 0.479 118 Y N -0.248 120.142 120.300 0.150 0.000 2.145 118 Y HA -0.260 4.293 4.550 0.005 0.000 0.286 118 Y C 1.946 177.722 175.900 -0.206 0.000 1.145 118 Y CA 1.918 59.964 58.100 -0.090 0.000 1.148 118 Y CB -0.990 37.309 38.460 -0.267 0.000 0.981 118 Y HN 0.090 nan 8.280 nan 0.000 0.507 119 F N -0.274 119.588 119.950 -0.147 0.000 2.146 119 F HA -0.188 4.342 4.527 0.005 0.000 0.298 119 F C 2.228 177.887 175.800 -0.235 0.000 1.096 119 F CA 1.150 58.986 58.000 -0.274 0.000 1.275 119 F CB -0.412 38.464 39.000 -0.207 0.000 1.008 119 F HN 0.026 nan 8.300 nan 0.000 0.480 120 L N -1.065 120.183 121.223 0.041 0.000 2.093 120 L HA -0.185 4.158 4.340 0.005 0.000 0.208 120 L C 2.445 179.234 176.870 -0.134 0.000 1.085 120 L CA 0.912 55.749 54.840 -0.005 0.000 0.755 120 L CB -0.683 41.379 42.059 0.006 0.000 0.904 120 L HN 0.047 nan 8.230 nan 0.000 0.435 121 S N -0.280 115.273 115.700 -0.245 0.000 2.382 121 S HA -0.225 4.248 4.470 0.005 0.000 0.228 121 S C 1.975 176.431 174.600 -0.240 0.000 1.027 121 S CA 1.394 59.440 58.200 -0.257 0.000 0.991 121 S CB -0.117 62.953 63.200 -0.216 0.000 0.823 121 S HN 0.313 nan 8.310 nan 0.000 0.469 122 K N 0.840 121.060 120.400 -0.301 0.000 2.228 122 K HA 0.101 4.424 4.320 0.005 0.000 0.202 122 K C 1.848 178.342 176.600 -0.177 0.000 1.051 122 K CA 0.654 56.771 56.287 -0.284 0.000 0.960 122 K CB 0.090 32.334 32.500 -0.426 0.000 0.743 122 K HN 0.127 nan 8.250 nan 0.000 0.458 123 R N 0.382 120.800 120.500 -0.135 0.000 2.317 123 R HA 0.093 4.436 4.340 0.005 0.000 0.208 123 R C 0.198 176.470 176.300 -0.047 0.000 0.914 123 R CA -0.242 55.802 56.100 -0.093 0.000 1.060 123 R CB 0.230 30.460 30.300 -0.117 0.000 1.015 123 R HN 0.023 nan 8.270 nan 0.000 0.498 124 R N 2.666 123.107 120.500 -0.098 0.000 2.484 124 R HA 0.003 4.346 4.340 0.005 0.000 0.293 124 R C -0.452 175.754 176.300 -0.158 0.000 1.023 124 R CA 0.622 56.640 56.100 -0.137 0.000 1.037 124 R CB 0.352 30.466 30.300 -0.310 0.000 0.951 124 R HN 0.176 nan 8.270 nan 0.000 0.418 125 R N 2.121 122.591 120.500 -0.049 0.000 2.690 125 R HA 0.151 4.494 4.340 0.005 0.000 0.269 125 R C -1.392 174.994 176.300 0.144 0.000 1.037 125 R CA -1.047 55.044 56.100 -0.015 0.000 0.877 125 R CB 0.347 30.645 30.300 -0.003 0.000 1.255 125 R HN 0.403 nan 8.270 nan 0.000 0.467 126 N N 1.766 120.570 118.700 0.172 0.000 2.452 126 N HA 0.063 4.806 4.740 0.005 0.000 0.266 126 N C 0.416 175.994 175.510 0.114 0.000 1.209 126 N CA -0.140 53.051 53.050 0.236 0.000 0.929 126 N CB 0.608 39.220 38.487 0.207 0.000 1.063 126 N HN 0.699 nan 8.380 nan 0.000 0.472 127 L N 2.994 124.273 121.223 0.092 0.000 2.558 127 L HA 0.171 4.514 4.340 0.005 0.000 0.225 127 L C 0.586 177.419 176.870 -0.062 0.000 1.128 127 L CA 0.072 54.928 54.840 0.026 0.000 0.868 127 L CB -0.076 42.006 42.059 0.040 0.000 1.006 127 L HN 0.387 nan 8.230 nan 0.000 0.454 128 L N 0.932 122.090 121.223 -0.109 0.000 2.349 128 L HA 0.226 4.569 4.340 0.005 0.000 0.275 128 L C 0.528 177.282 176.870 -0.193 0.000 1.115 128 L CA -0.178 54.518 54.840 -0.241 0.000 0.820 128 L CB 0.700 42.559 42.059 -0.334 0.000 1.135 128 L HN 0.150 nan 8.230 nan 0.000 0.445 129 R N 2.494 122.828 120.500 -0.277 0.000 2.490 129 R HA 0.060 4.402 4.340 0.005 0.000 0.278 129 R C 0.446 176.664 176.300 -0.136 0.000 1.069 129 R CA -0.393 55.591 56.100 -0.194 0.000 1.080 129 R CB 0.290 30.460 30.300 -0.217 0.000 1.030 129 R HN 0.715 nan 8.270 nan 0.000 0.491 130 N N 1.731 120.446 118.700 0.025 0.000 2.688 130 N HA -0.115 4.628 4.740 0.005 0.000 0.258 130 N C -1.743 174.034 175.510 0.445 0.000 1.016 130 N CA -0.607 52.566 53.050 0.205 0.000 0.747 130 N CB 0.118 38.767 38.487 0.271 0.000 0.895 130 N HN 0.384 nan 8.380 nan 0.000 0.543 131 P HA 0.069 nan 4.420 nan 0.000 0.229 131 P C 0.577 178.137 177.300 0.434 0.000 1.160 131 P CA 0.713 64.063 63.100 0.416 0.000 0.777 131 P CB 0.211 32.032 31.700 0.202 0.000 0.814 132 C N -2.810 116.623 119.300 0.222 0.000 3.392 132 C HA 0.599 5.061 4.460 0.005 0.000 0.301 132 C C 1.688 176.415 174.990 -0.438 0.000 1.354 132 C CA 0.289 59.279 59.018 -0.046 0.000 1.732 132 C CB -0.574 27.086 27.740 -0.132 0.000 2.269 132 C HN 0.382 nan 8.230 nan 0.000 0.673 133 G N 1.364 109.930 108.800 -0.390 0.000 2.159 133 G HA2 -0.194 3.769 3.960 0.005 0.000 0.227 133 G HA3 -0.194 3.769 3.960 0.005 0.000 0.227 133 G C 0.643 175.377 174.900 -0.278 0.000 0.986 133 G CA 0.444 45.140 45.100 -0.673 0.000 0.651 133 G HN 0.440 nan 8.290 nan 0.000 0.523 134 E N 0.551 120.664 120.200 -0.145 0.000 2.153 134 E HA -0.086 4.267 4.350 0.005 0.000 0.194 134 E C 1.482 178.055 176.600 -0.044 0.000 0.988 134 E CA 1.320 57.662 56.400 -0.096 0.000 0.811 134 E CB -0.037 29.624 29.700 -0.066 0.000 0.746 134 E HN 0.831 nan 8.360 nan 0.000 0.466 135 E N 1.271 121.479 120.200 0.013 0.000 2.511 135 E HA 0.071 4.424 4.350 0.005 0.000 0.214 135 E C -0.192 176.454 176.600 0.077 0.000 1.062 135 E CA -0.297 56.129 56.400 0.043 0.000 1.213 135 E CB 0.274 30.014 29.700 0.065 0.000 1.214 135 E HN 0.060 nan 8.360 nan 0.000 0.441 136 D N 0.325 120.744 120.400 0.033 0.000 3.685 136 D HA -0.290 4.353 4.640 0.005 0.000 0.152 136 D C 0.764 177.208 176.300 0.240 0.000 0.966 136 D CA 1.384 55.428 54.000 0.074 0.000 1.085 136 D CB -0.627 40.212 40.800 0.065 0.000 0.521 136 D HN 0.226 nan 8.370 nan 0.000 0.543 137 L N 1.178 122.544 121.223 0.239 0.000 2.700 137 L HA 0.153 4.496 4.340 0.005 0.000 0.234 137 L C 0.476 177.543 176.870 0.329 0.000 1.156 137 L CA -0.023 54.985 54.840 0.280 0.000 0.946 137 L CB 0.042 42.215 42.059 0.189 0.000 1.216 137 L HN 0.163 nan 8.230 nan 0.000 0.493 138 E N 0.005 120.358 120.200 0.255 0.000 2.384 138 E HA 0.275 4.628 4.350 0.005 0.000 0.266 138 E C 1.081 177.776 176.600 0.158 0.000 1.012 138 E CA 0.909 57.411 56.400 0.170 0.000 0.901 138 E CB 0.660 30.421 29.700 0.102 0.000 0.967 138 E HN 0.261 nan 8.360 nan 0.000 0.435 139 G N 2.294 111.118 108.800 0.039 0.000 2.194 139 G HA2 -0.252 3.711 3.960 0.005 0.000 0.236 139 G HA3 -0.252 3.711 3.960 0.005 0.000 0.236 139 G C -0.564 174.138 174.900 -0.331 0.000 0.987 139 G CA -0.363 44.647 45.100 -0.151 0.000 0.635 139 G HN 0.480 nan 8.290 nan 0.000 0.520 140 W N 1.649 122.928 121.300 -0.035 0.000 2.496 140 W HA 0.691 5.354 4.660 0.005 0.000 0.327 140 W C 0.713 177.208 176.519 -0.040 0.000 1.086 140 W CA 0.020 57.324 57.345 -0.068 0.000 1.222 140 W CB 1.780 31.146 29.460 -0.157 0.000 1.304 140 W HN 0.521 nan 8.180 nan 0.000 0.547 141 S N 0.225 116.028 115.700 0.172 0.000 2.745 141 S HA 0.448 4.921 4.470 0.005 0.000 0.306 141 S C -0.395 174.277 174.600 0.120 0.000 1.137 141 S CA -0.715 57.550 58.200 0.107 0.000 0.900 141 S CB 1.532 64.753 63.200 0.035 0.000 1.176 141 S HN 0.567 nan 8.310 nan 0.000 0.520 142 D N -0.162 120.285 120.400 0.079 0.000 2.701 142 D HA -0.106 4.537 4.640 0.005 0.000 0.235 142 D C -0.468 175.882 176.300 0.085 0.000 1.155 142 D CA 0.599 54.639 54.000 0.067 0.000 0.649 142 D CB -1.733 39.097 40.800 0.051 0.000 1.050 142 D HN 0.476 nan 8.370 nan 0.000 0.425 143 V N 0.603 120.568 119.914 0.084 0.000 2.479 143 V HA 0.047 4.170 4.120 0.005 0.000 0.281 143 V C 0.914 177.017 176.094 0.016 0.000 1.031 143 V CA 0.224 62.555 62.300 0.051 0.000 1.038 143 V CB 1.266 33.088 31.823 -0.003 0.000 0.981 143 V HN 0.137 nan 8.190 nan 0.000 0.478 144 E N 4.450 124.670 120.200 0.035 0.000 2.129 144 E HA 0.290 4.643 4.350 0.005 0.000 0.268 144 E C -0.829 175.724 176.600 -0.077 0.000 0.900 144 E CA -0.735 55.673 56.400 0.013 0.000 0.755 144 E CB 0.671 30.394 29.700 0.039 0.000 1.117 144 E HN 0.735 nan 8.360 nan 0.000 0.410 145 H N 3.473 122.578 119.070 0.057 0.000 2.746 145 H HA 0.258 4.817 4.556 0.005 0.000 0.269 145 H C 0.088 175.346 175.328 -0.117 0.000 1.248 145 H CA -0.291 55.745 56.048 -0.019 0.000 1.258 145 H CB 0.975 30.779 29.762 0.069 0.000 1.441 145 H HN 0.602 nan 8.280 nan 0.000 0.508 146 G N 0.933 109.653 108.800 -0.134 0.000 2.420 146 G HA2 0.423 4.386 3.960 0.005 0.000 0.284 146 G HA3 0.423 4.386 3.960 0.005 0.000 0.284 146 G C 0.717 175.338 174.900 -0.466 0.000 1.177 146 G CA 0.266 45.226 45.100 -0.233 0.000 0.841 146 G HN 0.759 nan 8.290 nan 0.000 0.527 147 G N 1.781 110.137 108.800 -0.740 0.000 2.596 147 G HA2 -0.330 3.633 3.960 0.005 0.000 0.304 147 G HA3 -0.330 3.633 3.960 0.005 0.000 0.304 147 G C 0.807 175.302 174.900 -0.676 0.000 1.189 147 G CA 0.655 44.832 45.100 -1.538 0.000 0.986 147 G HN 0.616 nan 8.290 nan 0.000 0.548 148 D N 3.178 123.253 120.400 -0.541 0.000 2.349 148 D HA 0.406 5.049 4.640 0.005 0.000 0.224 148 D C 1.515 177.869 176.300 0.091 0.000 1.029 148 D CA 1.999 55.870 54.000 -0.215 0.000 0.879 148 D CB -0.166 40.285 40.800 -0.582 0.000 0.906 148 D HN 1.650 nan 8.370 nan 0.000 0.528 149 G N 0.309 109.139 108.800 0.049 0.000 2.796 149 G HA2 -0.240 3.723 3.960 0.005 0.000 0.571 149 G HA3 -0.240 3.723 3.960 0.005 0.000 0.571 149 G C -0.706 174.482 174.900 0.481 0.000 1.370 149 G CA -0.746 44.533 45.100 0.297 0.000 0.856 149 G HN 0.180 nan 8.290 nan 0.000 0.538 150 W N 0.438 122.071 121.300 0.556 0.000 2.150 150 W HA 0.585 5.248 4.660 0.004 0.000 0.341 150 W C 0.870 177.523 176.519 0.223 0.000 1.276 150 W CA 0.421 57.974 57.345 0.346 0.000 1.238 150 W CB 0.831 30.430 29.460 0.231 0.000 1.128 150 W HN 0.631 nan 8.180 nan 0.000 0.581 151 K N 1.342 121.940 120.400 0.330 0.000 2.501 151 K HA 0.491 4.814 4.320 0.005 0.000 0.252 151 K C -1.680 174.874 176.600 -0.076 0.000 0.934 151 K CA -0.725 55.494 56.287 -0.113 0.000 0.797 151 K CB 1.682 33.647 32.500 -0.892 0.000 1.270 151 K HN 0.259 nan 8.250 nan 0.000 0.431 152 V N 3.787 123.595 119.914 -0.177 0.000 2.432 152 V HA 0.303 4.426 4.120 0.005 0.000 0.275 152 V C -0.254 175.582 176.094 -0.430 0.000 1.043 152 V CA -0.260 61.838 62.300 -0.337 0.000 0.925 152 V CB 1.162 32.774 31.823 -0.351 0.000 0.985 152 V HN 0.794 nan 8.190 nan 0.000 0.466 153 E N 2.989 122.796 120.200 -0.656 0.000 2.336 153 E HA 0.507 4.860 4.350 0.005 0.000 0.267 153 E C -1.028 175.138 176.600 -0.723 0.000 0.906 153 E CA -0.898 55.107 56.400 -0.659 0.000 0.781 153 E CB 2.550 31.856 29.700 -0.657 0.000 1.261 153 E HN 0.666 nan 8.360 nan 0.000 0.436 154 E N 1.118 121.096 120.200 -0.370 0.000 2.266 154 E HA 0.215 4.568 4.350 0.005 0.000 0.277 154 E C -0.566 176.030 176.600 -0.007 0.000 1.018 154 E CA -0.779 55.503 56.400 -0.197 0.000 0.840 154 E CB 1.039 30.675 29.700 -0.108 0.000 1.082 154 E HN 0.044 nan 8.360 nan 0.000 0.395 155 L N 3.883 125.165 121.223 0.100 0.000 2.452 155 L HA 0.239 4.582 4.340 0.005 0.000 0.267 155 L C -1.814 175.146 176.870 0.149 0.000 1.188 155 L CA -1.793 53.202 54.840 0.259 0.000 0.821 155 L CB -0.464 41.713 42.059 0.196 0.000 1.102 155 L HN 0.469 nan 8.230 nan 0.000 0.470 156 P HA 0.280 nan 4.420 nan 0.000 0.282 156 P C -0.333 177.116 177.300 0.248 0.000 1.249 156 P CA -0.514 62.728 63.100 0.236 0.000 0.806 156 P CB 0.869 32.670 31.700 0.169 0.000 0.984 157 G N 1.409 110.387 108.800 0.296 0.000 2.503 157 G HA2 0.079 4.042 3.960 0.005 0.000 0.257 157 G HA3 0.079 4.042 3.960 0.005 0.000 0.257 157 G C -0.247 174.745 174.900 0.154 0.000 1.214 157 G CA -0.417 44.857 45.100 0.290 0.000 0.839 157 G HN 0.458 nan 8.290 nan 0.000 0.559 158 D N 0.148 120.627 120.400 0.132 0.000 2.583 158 D HA -0.112 4.530 4.640 0.005 0.000 0.232 158 D C 0.949 177.298 176.300 0.082 0.000 1.128 158 D CA 1.013 55.067 54.000 0.091 0.000 0.859 158 D CB 0.077 40.922 40.800 0.075 0.000 1.169 158 D HN 0.571 nan 8.370 nan 0.000 0.481 159 N N 0.584 119.331 118.700 0.078 0.000 2.699 159 N HA -0.207 4.536 4.740 0.005 0.000 0.256 159 N C 0.072 175.606 175.510 0.040 0.000 0.993 159 N CA 0.566 53.659 53.050 0.071 0.000 0.759 159 N CB -0.343 38.206 38.487 0.103 0.000 0.906 159 N HN 0.519 nan 8.380 nan 0.000 0.541 160 G N -1.238 107.583 108.800 0.035 0.000 2.766 160 G HA2 0.719 4.682 3.960 0.005 0.000 0.288 160 G HA3 0.719 4.682 3.960 0.005 0.000 0.288 160 G C -0.447 174.478 174.900 0.040 0.000 1.408 160 G CA -0.174 44.922 45.100 -0.006 0.000 0.852 160 G HN 0.398 nan 8.290 nan 0.000 0.487 161 V N -2.066 117.878 119.914 0.050 0.000 3.096 161 V HA 0.828 4.951 4.120 0.005 0.000 0.319 161 V C -0.180 176.078 176.094 0.274 0.000 1.103 161 V CA -0.980 61.396 62.300 0.127 0.000 1.016 161 V CB 1.748 33.626 31.823 0.092 0.000 1.090 161 V HN 0.706 nan 8.190 nan 0.000 0.449 162 E N 0.886 121.214 120.200 0.212 0.000 2.373 162 E HA 0.334 4.687 4.350 0.005 0.000 0.263 162 E C -1.067 175.648 176.600 0.191 0.000 1.073 162 E CA -0.229 56.291 56.400 0.201 0.000 0.894 162 E CB 1.006 30.769 29.700 0.105 0.000 1.008 162 E HN 0.645 nan 8.360 nan 0.000 0.420 163 F N 2.920 122.825 119.950 -0.076 0.000 2.515 163 F HA 0.132 4.662 4.527 0.005 0.000 0.353 163 F C 0.031 175.687 175.800 -0.240 0.000 1.213 163 F CA -0.485 57.313 58.000 -0.336 0.000 1.194 163 F CB 0.117 38.761 39.000 -0.593 0.000 1.488 163 F HN 0.204 nan 8.300 nan 0.000 0.619 164 T N 1.500 115.855 114.554 -0.331 0.000 2.875 164 T HA 0.399 4.752 4.350 0.005 0.000 0.307 164 T C 0.114 174.584 174.700 -0.383 0.000 1.013 164 T CA -0.166 61.791 62.100 -0.238 0.000 0.970 164 T CB 1.407 70.201 68.868 -0.123 0.000 0.986 164 T HN 0.737 nan 8.240 nan 0.000 0.536 165 Q N 1.431 121.036 119.800 -0.325 0.000 3.169 165 Q HA -0.033 4.309 4.340 0.005 0.000 0.181 165 Q C 0.234 176.157 176.000 -0.130 0.000 0.803 165 Q CA 0.657 56.263 55.803 -0.328 0.000 0.616 165 Q CB -0.439 27.828 28.738 -0.786 0.000 0.972 165 Q HN 0.522 nan 8.270 nan 0.000 0.446 166 D N -0.823 119.571 120.400 -0.011 0.000 2.318 166 D HA 0.160 4.803 4.640 0.005 0.000 0.294 166 D C -0.147 176.157 176.300 0.008 0.000 1.091 166 D CA 1.355 55.373 54.000 0.031 0.000 0.883 166 D CB 0.628 41.458 40.800 0.050 0.000 1.545 166 D HN 0.244 nan 8.370 nan 0.000 0.513 167 D N -0.638 119.776 120.400 0.024 0.000 2.527 167 D HA -0.248 4.395 4.640 0.005 0.000 0.160 167 D C 1.173 177.447 176.300 -0.042 0.000 1.646 167 D CA 1.836 55.830 54.000 -0.010 0.000 1.652 167 D CB -1.363 39.429 40.800 -0.013 0.000 1.337 167 D HN 0.283 nan 8.370 nan 0.000 0.432 168 S N -0.227 115.439 115.700 -0.056 0.000 2.561 168 S HA 0.100 4.573 4.470 0.005 0.000 0.225 168 S C 0.682 175.205 174.600 -0.127 0.000 0.977 168 S CA 0.099 58.254 58.200 -0.074 0.000 0.926 168 S CB 0.309 63.474 63.200 -0.058 0.000 0.769 168 S HN 0.187 nan 8.310 nan 0.000 0.533 169 V N 3.067 122.864 119.914 -0.196 0.000 2.368 169 V HA 0.323 4.446 4.120 0.005 0.000 0.266 169 V C 0.639 176.572 176.094 -0.268 0.000 1.045 169 V CA -0.311 61.781 62.300 -0.348 0.000 0.899 169 V CB 1.053 32.405 31.823 -0.786 0.000 1.006 169 V HN 0.367 nan 8.190 nan 0.000 0.470 170 K N 3.300 123.576 120.400 -0.206 0.000 2.380 170 K HA 0.343 4.666 4.320 0.005 0.000 0.198 170 K C 0.249 176.765 176.600 -0.141 0.000 1.070 170 K CA 0.105 56.310 56.287 -0.137 0.000 1.040 170 K CB 1.056 33.490 32.500 -0.110 0.000 0.903 170 K HN 0.481 nan 8.250 nan 0.000 0.549 171 K N 0.445 120.724 120.400 -0.201 0.000 2.444 171 K HA 0.425 4.748 4.320 0.005 0.000 0.252 171 K C -1.227 175.247 176.600 -0.210 0.000 0.993 171 K CA -0.976 55.150 56.287 -0.269 0.000 0.847 171 K CB 2.219 34.514 32.500 -0.341 0.000 1.340 171 K HN -0.139 nan 8.250 nan 0.000 0.446 172 Y N -1.901 118.279 120.300 -0.200 0.000 2.625 172 Y HA 0.603 5.156 4.550 0.004 0.000 0.338 172 Y C -1.468 174.331 175.900 -0.169 0.000 1.123 172 Y CA -1.545 56.502 58.100 -0.088 0.000 1.046 172 Y CB 0.635 39.253 38.460 0.264 0.000 1.299 172 Y HN 0.321 nan 8.280 nan 0.000 0.464 173 F N 1.709 121.825 119.950 0.277 0.000 2.420 173 F HA 0.783 5.313 4.527 0.005 0.000 0.342 173 F C 0.323 176.453 175.800 0.549 0.000 1.113 173 F CA -0.641 57.482 58.000 0.205 0.000 1.059 173 F CB 1.737 40.654 39.000 -0.140 0.000 1.128 173 F HN 0.791 nan 8.300 nan 0.000 0.475 174 A N 2.302 125.520 122.820 0.664 0.000 2.304 174 A HA 0.712 5.035 4.320 0.005 0.000 0.323 174 A C -0.189 177.712 177.584 0.528 0.000 1.195 174 A CA -0.531 51.848 52.037 0.570 0.000 0.826 174 A CB 0.682 19.935 19.000 0.421 0.000 1.184 174 A HN 0.765 nan 8.150 nan 0.000 0.496 175 S N 1.524 117.400 115.700 0.293 0.000 2.730 175 S HA 0.808 5.281 4.470 0.005 0.000 0.284 175 S C 0.438 175.082 174.600 0.074 0.000 1.153 175 S CA 0.072 58.240 58.200 -0.053 0.000 0.995 175 S CB 1.528 64.512 63.200 -0.360 0.000 1.058 175 S HN 1.020 nan 8.310 nan 0.000 0.552 176 S N -1.119 114.504 115.700 -0.128 0.000 3.206 176 S HA 0.550 5.023 4.470 0.005 0.000 0.261 176 S C 0.350 174.814 174.600 -0.226 0.000 1.020 176 S CA -0.406 57.683 58.200 -0.185 0.000 1.078 176 S CB -0.170 62.806 63.200 -0.373 0.000 1.301 176 S HN 0.846 nan 8.310 nan 0.000 0.677 177 F N 0.305 120.066 119.950 -0.314 0.000 2.776 177 F HA 0.594 5.124 4.527 0.005 0.000 0.300 177 F C 0.472 176.003 175.800 -0.448 0.000 1.116 177 F CA -0.319 57.425 58.000 -0.427 0.000 1.375 177 F CB -0.086 38.551 39.000 -0.606 0.000 1.109 177 F HN 0.238 nan 8.300 nan 0.000 0.585 178 E N -0.719 119.148 120.200 -0.555 0.000 2.378 178 E HA 0.191 4.544 4.350 0.005 0.000 0.265 178 E C -1.433 174.959 176.600 -0.347 0.000 0.932 178 E CA -1.245 54.942 56.400 -0.355 0.000 0.795 178 E CB 1.148 30.688 29.700 -0.266 0.000 1.296 178 E HN 0.161 nan 8.360 nan 0.000 0.438 179 W N 1.110 122.300 121.300 -0.183 0.000 2.443 179 W HA -0.008 4.655 4.660 0.005 0.000 0.335 179 W C -0.261 176.079 176.519 -0.299 0.000 1.382 179 W CA -0.228 56.993 57.345 -0.208 0.000 1.305 179 W CB 0.229 29.606 29.460 -0.138 0.000 1.283 179 W HN 0.206 nan 8.180 nan 0.000 0.567 180 C N 5.027 124.218 119.300 -0.182 0.000 2.303 180 C HA 0.637 5.100 4.460 0.005 0.000 0.326 180 C C 0.261 175.135 174.990 -0.193 0.000 1.285 180 C CA -1.011 57.669 59.018 -0.564 0.000 1.675 180 C CB 0.322 27.151 27.740 -1.519 0.000 2.289 180 C HN 0.617 nan 8.230 nan 0.000 0.512 181 R N 2.206 122.807 120.500 0.168 0.000 2.795 181 R HA 0.764 5.107 4.340 0.005 0.000 0.275 181 R C -1.107 175.474 176.300 0.468 0.000 0.981 181 R CA -0.776 55.540 56.100 0.359 0.000 0.917 181 R CB 2.375 32.747 30.300 0.120 0.000 1.202 181 R HN 0.854 nan 8.270 nan 0.000 0.469 182 K N 0.079 120.686 120.400 0.345 0.000 2.575 182 K HA 0.818 5.141 4.320 0.005 0.000 0.279 182 K C -1.819 174.994 176.600 0.355 0.000 0.969 182 K CA -1.048 55.356 56.287 0.196 0.000 0.868 182 K CB 2.358 34.691 32.500 -0.279 0.000 1.457 182 K HN 0.587 nan 8.250 nan 0.000 0.426 183 A N 1.213 124.288 122.820 0.425 0.000 2.566 183 A HA 0.633 4.956 4.320 0.005 0.000 0.292 183 A C -1.641 176.104 177.584 0.268 0.000 1.112 183 A CA -0.695 51.564 52.037 0.370 0.000 0.707 183 A CB 2.313 21.410 19.000 0.163 0.000 1.302 183 A HN 0.669 nan 8.150 nan 0.000 0.409 184 Q N -0.048 119.809 119.800 0.096 0.000 2.345 184 Q HA 0.584 4.927 4.340 0.005 0.000 0.275 184 Q C -1.815 174.150 176.000 -0.059 0.000 1.063 184 Q CA -0.680 55.037 55.803 -0.142 0.000 0.819 184 Q CB 2.856 31.292 28.738 -0.504 0.000 1.356 184 Q HN 0.573 nan 8.270 nan 0.000 0.418 185 V N 4.014 123.882 119.914 -0.076 0.000 2.384 185 V HA 0.489 4.612 4.120 0.005 0.000 0.287 185 V C -0.380 175.716 176.094 0.004 0.000 1.020 185 V CA -0.488 61.790 62.300 -0.037 0.000 0.850 185 V CB 1.379 33.138 31.823 -0.106 0.000 0.987 185 V HN 0.630 nan 8.190 nan 0.000 0.436 186 I N 3.807 124.413 120.570 0.060 0.000 2.354 186 I HA 0.344 4.517 4.170 0.005 0.000 0.292 186 I C -0.235 175.992 176.117 0.184 0.000 0.989 186 I CA -0.345 60.995 61.300 0.067 0.000 1.188 186 I CB 1.638 39.641 38.000 0.005 0.000 1.342 186 I HN 0.518 nan 8.210 nan 0.000 0.457 187 D N 6.949 127.453 120.400 0.174 0.000 2.411 187 D HA 0.196 4.839 4.640 0.005 0.000 0.225 187 D C 0.837 177.122 176.300 -0.025 0.000 1.156 187 D CA -0.058 53.986 54.000 0.073 0.000 0.874 187 D CB 1.079 41.970 40.800 0.153 0.000 1.034 187 D HN 0.450 nan 8.370 nan 0.000 0.502 188 L N 2.752 123.919 121.223 -0.094 0.000 2.093 188 L HA -0.167 4.176 4.340 0.005 0.000 0.208 188 L C 2.405 179.329 176.870 0.090 0.000 1.085 188 L CA 0.906 55.755 54.840 0.015 0.000 0.755 188 L CB -0.146 41.871 42.059 -0.069 0.000 0.904 188 L HN 0.456 nan 8.230 nan 0.000 0.435 189 Q N -0.306 119.475 119.800 -0.032 0.000 2.079 189 Q HA -0.171 4.172 4.340 0.005 0.000 0.200 189 Q C 2.448 178.457 176.000 0.015 0.000 0.974 189 Q CA 1.513 57.319 55.803 0.005 0.000 0.840 189 Q CB -0.206 28.500 28.738 -0.054 0.000 0.898 189 Q HN 0.559 nan 8.270 nan 0.000 0.430 190 A N 1.215 124.034 122.820 -0.002 0.000 2.019 190 A HA -0.166 4.157 4.320 0.005 0.000 0.219 190 A C 1.593 179.180 177.584 0.006 0.000 1.164 190 A CA 1.146 53.189 52.037 0.011 0.000 0.644 190 A CB -0.164 18.850 19.000 0.022 0.000 0.805 190 A HN 0.212 nan 8.150 nan 0.000 0.449 191 E N -1.069 119.147 120.200 0.028 0.000 2.494 191 E HA 0.174 4.527 4.350 0.005 0.000 0.193 191 E C 1.140 177.646 176.600 -0.157 0.000 1.074 191 E CA 0.645 57.051 56.400 0.010 0.000 0.867 191 E CB -0.257 29.529 29.700 0.144 0.000 0.924 191 E HN 0.810 nan 8.360 nan 0.000 0.502 192 G N 1.077 109.783 108.800 -0.156 0.000 2.141 192 G HA2 -0.275 3.688 3.960 0.005 0.000 0.231 192 G HA3 -0.275 3.688 3.960 0.005 0.000 0.231 192 G C -0.296 174.272 174.900 -0.553 0.000 0.984 192 G CA -0.305 44.618 45.100 -0.295 0.000 0.660 192 G HN 0.230 nan 8.290 nan 0.000 0.525 193 Y N 0.813 121.028 120.300 -0.142 0.000 2.477 193 Y HA 0.484 5.037 4.550 0.005 0.000 0.349 193 Y C 0.857 176.736 175.900 -0.036 0.000 0.977 193 Y CA -1.337 56.650 58.100 -0.188 0.000 1.214 193 Y CB 0.253 38.642 38.460 -0.118 0.000 1.124 193 Y HN 0.199 nan 8.280 nan 0.000 0.521 194 W N 3.687 125.023 121.300 0.059 0.000 2.209 194 W HA -0.006 4.658 4.660 0.005 0.000 0.344 194 W C 1.512 178.050 176.519 0.031 0.000 1.285 194 W CA -0.765 56.594 57.345 0.023 0.000 1.267 194 W CB 0.388 29.858 29.460 0.016 0.000 1.167 194 W HN 0.733 nan 8.180 nan 0.000 0.574 195 E N 0.296 120.633 120.200 0.229 0.000 2.118 195 E HA -0.289 4.064 4.350 0.005 0.000 0.195 195 E C 1.130 177.809 176.600 0.131 0.000 0.992 195 E CA 1.998 58.474 56.400 0.127 0.000 0.804 195 E CB -0.125 29.612 29.700 0.063 0.000 0.741 195 E HN 0.460 nan 8.360 nan 0.000 0.458 196 E N 0.792 121.085 120.200 0.155 0.000 2.110 196 E HA -0.141 4.212 4.350 0.005 0.000 0.193 196 E C 1.945 178.633 176.600 0.147 0.000 0.988 196 E CA 1.082 57.558 56.400 0.126 0.000 0.804 196 E CB -0.212 29.548 29.700 0.101 0.000 0.745 196 E HN 0.273 nan 8.360 nan 0.000 0.458 197 L N 0.359 121.718 121.223 0.226 0.000 2.017 197 L HA -0.127 4.216 4.340 0.005 0.000 0.208 197 L C 1.911 178.830 176.870 0.081 0.000 1.073 197 L CA 1.592 56.510 54.840 0.130 0.000 0.745 197 L CB -0.335 41.796 42.059 0.121 0.000 0.894 197 L HN 0.141 nan 8.230 nan 0.000 0.432 198 L N -0.469 120.824 121.223 0.117 0.000 2.042 198 L HA -0.224 4.119 4.340 0.005 0.000 0.210 198 L C 2.218 179.159 176.870 0.118 0.000 1.076 198 L CA 1.386 56.302 54.840 0.127 0.000 0.749 198 L CB -0.885 41.243 42.059 0.115 0.000 0.893 198 L HN 0.318 nan 8.230 nan 0.000 0.432 199 D N -1.027 119.426 120.400 0.087 0.000 2.149 199 D HA -0.112 4.531 4.640 0.005 0.000 0.201 199 D C 2.147 178.462 176.300 0.024 0.000 0.972 199 D CA 1.462 55.498 54.000 0.060 0.000 0.835 199 D CB -0.019 40.812 40.800 0.051 0.000 0.966 199 D HN 0.246 nan 8.370 nan 0.000 0.476 200 T N -0.805 113.763 114.554 0.023 0.000 3.004 200 T HA 0.015 4.368 4.350 0.005 0.000 0.243 200 T C 1.931 176.619 174.700 -0.020 0.000 1.020 200 T CA 0.889 62.992 62.100 0.006 0.000 1.145 200 T CB -0.053 68.830 68.868 0.025 0.000 0.876 200 T HN 0.031 nan 8.240 nan 0.000 0.449 201 T N 1.347 115.887 114.554 -0.024 0.000 3.009 201 T HA 0.064 4.417 4.350 0.005 0.000 0.258 201 T C 0.366 175.017 174.700 -0.083 0.000 1.063 201 T CA 0.202 62.276 62.100 -0.044 0.000 1.139 201 T CB -0.136 68.696 68.868 -0.061 0.000 0.890 201 T HN 0.395 nan 8.240 nan 0.000 0.471 202 Q N 1.107 120.852 119.800 -0.092 0.000 2.453 202 Q HA -0.116 4.227 4.340 0.005 0.000 0.330 202 Q C -2.569 173.354 176.000 -0.128 0.000 1.417 202 Q CA -0.312 55.344 55.803 -0.245 0.000 0.902 202 Q CB -1.136 27.236 28.738 -0.610 0.000 1.154 202 Q HN 0.412 nan 8.270 nan 0.000 0.395 203 P HA 0.104 nan 4.420 nan 0.000 0.269 203 P C -0.264 177.113 177.300 0.128 0.000 1.215 203 P CA 0.159 63.282 63.100 0.039 0.000 0.780 203 P CB 0.623 32.327 31.700 0.007 0.000 0.898 204 A N 3.355 126.230 122.820 0.091 0.000 2.548 204 A HA 0.185 4.508 4.320 0.005 0.000 0.247 204 A C 0.500 178.150 177.584 0.110 0.000 1.067 204 A CA 0.056 52.168 52.037 0.125 0.000 0.757 204 A CB -0.900 18.146 19.000 0.076 0.000 0.996 204 A HN 0.464 nan 8.150 nan 0.000 0.504 205 I N 3.743 124.401 120.570 0.147 0.000 2.328 205 I HA 0.262 4.435 4.170 0.005 0.000 0.287 205 I C -0.642 175.508 176.117 0.055 0.000 1.012 205 I CA -0.523 60.811 61.300 0.057 0.000 1.195 205 I CB 1.574 39.564 38.000 -0.016 0.000 1.350 205 I HN 0.286 nan 8.210 nan 0.000 0.464 206 V N 7.543 127.381 119.914 -0.126 0.000 2.370 206 V HA 0.404 4.527 4.120 0.005 0.000 0.283 206 V C 0.007 175.864 176.094 -0.395 0.000 1.023 206 V CA -0.640 61.471 62.300 -0.315 0.000 0.857 206 V CB 1.999 33.533 31.823 -0.481 0.000 0.985 206 V HN 0.375 nan 8.190 nan 0.000 0.443 207 V N 5.641 125.422 119.914 -0.221 0.000 2.495 207 V HA 0.586 4.709 4.120 0.005 0.000 0.298 207 V C -0.143 175.895 176.094 -0.094 0.000 1.031 207 V CA -0.761 61.497 62.300 -0.071 0.000 0.871 207 V CB 1.908 33.832 31.823 0.169 0.000 0.988 207 V HN 0.878 nan 8.190 nan 0.000 0.432 208 K N 2.620 122.999 120.400 -0.035 0.000 2.477 208 K HA 0.738 5.061 4.320 0.005 0.000 0.255 208 K C -1.611 175.130 176.600 0.235 0.000 0.952 208 K CA -0.868 55.430 56.287 0.018 0.000 0.826 208 K CB 2.580 35.045 32.500 -0.057 0.000 1.331 208 K HN 0.684 nan 8.250 nan 0.000 0.437 209 D N 0.176 120.711 120.400 0.225 0.000 2.609 209 D HA 0.467 5.110 4.640 0.005 0.000 0.239 209 D C -1.802 174.643 176.300 0.242 0.000 1.229 209 D CA -0.406 53.859 54.000 0.443 0.000 0.808 209 D CB 1.049 42.255 40.800 0.676 0.000 1.448 209 D HN 0.269 nan 8.370 nan 0.000 0.433 210 W N 2.483 124.047 121.300 0.439 0.000 2.656 210 W HA 0.528 5.191 4.660 0.005 0.000 0.327 210 W C -0.763 176.095 176.519 0.565 0.000 1.041 210 W CA -0.701 56.902 57.345 0.429 0.000 1.229 210 W CB 1.179 30.916 29.460 0.462 0.000 1.397 210 W HN 0.253 nan 8.180 nan 0.000 0.479 211 Y N 0.629 121.218 120.300 0.481 0.000 2.553 211 Y HA 0.870 5.424 4.550 0.006 0.000 0.347 211 Y C -0.284 175.602 175.900 -0.023 0.000 1.019 211 Y CA -1.431 56.779 58.100 0.185 0.000 1.032 211 Y CB 1.746 39.946 38.460 -0.433 0.000 1.284 211 Y HN 0.363 nan 8.280 nan 0.000 0.466 212 S N 0.717 116.216 115.700 -0.336 0.000 2.672 212 S HA 0.958 5.431 4.470 0.005 0.000 0.271 212 S C -0.790 173.591 174.600 -0.366 0.000 1.171 212 S CA -0.366 57.465 58.200 -0.615 0.000 0.817 212 S CB 1.380 63.672 63.200 -1.513 0.000 1.150 212 S HN 1.623 nan 8.310 nan 0.000 0.478 213 G N -0.313 108.301 108.800 -0.310 0.000 2.949 213 G HA2 0.690 4.653 3.960 0.005 0.000 0.285 213 G HA3 0.690 4.653 3.960 0.005 0.000 0.285 213 G C -1.304 173.497 174.900 -0.165 0.000 1.395 213 G CA -1.152 43.851 45.100 -0.162 0.000 0.901 213 G HN 0.779 nan 8.290 nan 0.000 0.519 214 R N -1.149 119.319 120.500 -0.053 0.000 2.543 214 R HA 0.399 4.742 4.340 0.005 0.000 0.268 214 R C 1.444 177.753 176.300 0.016 0.000 1.067 214 R CA 0.226 56.326 56.100 0.001 0.000 1.142 214 R CB 0.719 31.086 30.300 0.111 0.000 1.110 214 R HN 0.619 nan 8.270 nan 0.000 0.549 215 T N -3.097 111.479 114.554 0.038 0.000 3.100 215 T HA -0.045 4.308 4.350 0.005 0.000 0.253 215 T C 0.736 175.478 174.700 0.070 0.000 1.118 215 T CA 0.478 62.600 62.100 0.036 0.000 1.058 215 T CB -0.063 68.824 68.868 0.032 0.000 0.953 215 T HN 0.665 nan 8.240 nan 0.000 0.515 216 D N 1.264 121.743 120.400 0.132 0.000 2.369 216 D HA 0.470 5.113 4.640 0.005 0.000 0.211 216 D C 0.353 176.735 176.300 0.136 0.000 1.077 216 D CA -0.330 53.777 54.000 0.178 0.000 0.842 216 D CB 0.092 41.058 40.800 0.276 0.000 0.947 216 D HN 0.574 nan 8.370 nan 0.000 0.509 217 A N -0.319 122.531 122.820 0.050 0.000 2.582 217 A HA 0.635 4.958 4.320 0.005 0.000 0.297 217 A C 0.092 177.616 177.584 -0.101 0.000 1.059 217 A CA -0.488 51.460 52.037 -0.148 0.000 0.705 217 A CB 1.019 19.882 19.000 -0.228 0.000 1.279 217 A HN 0.156 nan 8.150 nan 0.000 0.404 218 G N 0.522 109.225 108.800 -0.162 0.000 2.572 218 G HA2 0.641 4.604 3.960 0.005 0.000 0.261 218 G HA3 0.641 4.604 3.960 0.005 0.000 0.261 218 G C 0.194 175.029 174.900 -0.107 0.000 1.197 218 G CA 0.527 45.561 45.100 -0.110 0.000 0.870 218 G HN 2.065 nan 8.290 nan 0.000 0.548 219 S N -1.127 114.532 115.700 -0.070 0.000 2.656 219 S HA 0.737 5.210 4.470 0.005 0.000 0.273 219 S C -1.154 173.416 174.600 -0.049 0.000 1.168 219 S CA -0.948 57.208 58.200 -0.074 0.000 0.817 219 S CB 1.481 64.661 63.200 -0.033 0.000 1.146 219 S HN 0.580 nan 8.310 nan 0.000 0.475 220 L N 1.169 122.344 121.223 -0.081 0.000 2.388 220 L HA 0.703 5.046 4.340 0.005 0.000 0.264 220 L C -1.500 175.415 176.870 0.075 0.000 0.998 220 L CA -0.803 54.020 54.840 -0.028 0.000 0.817 220 L CB 2.090 44.069 42.059 -0.134 0.000 1.338 220 L HN 0.890 nan 8.230 nan 0.000 0.414 221 Y N 1.374 121.672 120.300 -0.002 0.000 2.545 221 Y HA 0.640 5.194 4.550 0.006 0.000 0.348 221 Y C -1.080 174.850 175.900 0.050 0.000 1.002 221 Y CA -0.611 57.488 58.100 -0.001 0.000 1.039 221 Y CB 2.164 40.427 38.460 -0.329 0.000 1.271 221 Y HN 0.647 nan 8.280 nan 0.000 0.467 222 E N 4.433 124.209 120.200 -0.707 0.000 2.343 222 E HA 0.565 4.918 4.350 0.005 0.000 0.278 222 E C -2.523 173.537 176.600 -0.901 0.000 0.910 222 E CA -0.948 55.046 56.400 -0.678 0.000 0.757 222 E CB 2.178 31.601 29.700 -0.461 0.000 1.218 222 E HN 0.682 nan 8.360 nan 0.000 0.435 223 L N 2.532 123.385 121.223 -0.617 0.000 2.410 223 L HA 0.643 4.986 4.340 0.005 0.000 0.270 223 L C -1.582 175.090 176.870 -0.330 0.000 0.983 223 L CA 0.038 54.638 54.840 -0.400 0.000 0.822 223 L CB 2.433 44.389 42.059 -0.173 0.000 1.285 223 L HN 0.555 nan 8.230 nan 0.000 0.409 224 T N 4.314 118.688 114.554 -0.300 0.000 2.881 224 T HA 0.671 5.024 4.350 0.005 0.000 0.291 224 T C -1.137 173.469 174.700 -0.157 0.000 0.990 224 T CA -0.407 61.558 62.100 -0.226 0.000 0.976 224 T CB 1.480 70.220 68.868 -0.213 0.000 0.970 224 T HN 0.350 nan 8.240 nan 0.000 0.438 225 V N 4.418 124.334 119.914 0.003 0.000 2.487 225 V HA 0.595 4.717 4.120 0.005 0.000 0.298 225 V C -0.112 176.084 176.094 0.171 0.000 1.028 225 V CA -0.975 61.394 62.300 0.116 0.000 0.860 225 V CB 1.865 33.875 31.823 0.311 0.000 0.991 225 V HN 0.719 nan 8.190 nan 0.000 0.427 226 R N 4.088 124.606 120.500 0.030 0.000 2.740 226 R HA 0.742 5.085 4.340 0.005 0.000 0.282 226 R C -1.361 174.819 176.300 -0.201 0.000 0.969 226 R CA -0.827 55.240 56.100 -0.055 0.000 0.918 226 R CB 2.315 32.589 30.300 -0.043 0.000 1.175 226 R HN 0.565 nan 8.270 nan 0.000 0.464 227 L N 4.109 125.133 121.223 -0.332 0.000 2.295 227 L HA 0.534 4.877 4.340 0.005 0.000 0.285 227 L C -0.510 176.265 176.870 -0.159 0.000 1.035 227 L CA -0.615 54.017 54.840 -0.347 0.000 0.806 227 L CB 0.815 42.514 42.059 -0.601 0.000 1.214 227 L HN 0.353 nan 8.230 nan 0.000 0.426 228 L N 1.909 123.093 121.223 -0.064 0.000 2.354 228 L HA 0.518 4.861 4.340 0.005 0.000 0.269 228 L C 0.422 177.344 176.870 0.087 0.000 1.005 228 L CA -0.558 54.301 54.840 0.032 0.000 0.819 228 L CB 2.326 44.437 42.059 0.086 0.000 1.311 228 L HN 0.727 nan 8.230 nan 0.000 0.423 229 S N -0.416 115.334 115.700 0.085 0.000 2.640 229 S HA 0.086 4.559 4.470 0.005 0.000 0.262 229 S C 0.936 175.650 174.600 0.188 0.000 1.232 229 S CA -0.107 58.143 58.200 0.084 0.000 0.988 229 S CB 0.750 63.983 63.200 0.056 0.000 1.034 229 S HN 0.828 nan 8.310 nan 0.000 0.569 230 E N 0.298 120.579 120.200 0.136 0.000 2.268 230 E HA -0.187 4.166 4.350 0.005 0.000 0.195 230 E C 0.738 177.465 176.600 0.212 0.000 0.995 230 E CA 1.406 57.943 56.400 0.229 0.000 0.836 230 E CB -0.707 29.052 29.700 0.098 0.000 0.763 230 E HN 0.750 nan 8.360 nan 0.000 0.491 231 N N 0.736 119.506 118.700 0.118 0.000 2.251 231 N HA 0.068 4.811 4.740 0.005 0.000 0.217 231 N C -0.850 174.683 175.510 0.038 0.000 1.124 231 N CA 0.098 53.187 53.050 0.066 0.000 0.843 231 N CB 0.507 39.020 38.487 0.043 0.000 1.024 231 N HN 0.152 nan 8.380 nan 0.000 0.501 232 E N 0.009 120.242 120.200 0.054 0.000 2.868 232 E HA -0.179 4.174 4.350 0.005 0.000 0.278 232 E C -1.198 175.405 176.600 0.005 0.000 1.009 232 E CA 0.381 56.785 56.400 0.006 0.000 0.856 232 E CB -1.122 28.546 29.700 -0.054 0.000 1.428 232 E HN 0.499 nan 8.360 nan 0.000 0.423 233 D N 0.766 121.178 120.400 0.021 0.000 2.424 233 D HA 0.086 4.729 4.640 0.005 0.000 0.244 233 D C 0.363 176.667 176.300 0.006 0.000 1.134 233 D CA 0.169 54.176 54.000 0.012 0.000 0.881 233 D CB 1.224 42.035 40.800 0.019 0.000 1.191 233 D HN -0.139 nan 8.370 nan 0.000 0.445 234 V N 3.815 123.727 119.914 -0.003 0.000 2.372 234 V HA 0.024 4.147 4.120 0.005 0.000 0.261 234 V C 1.452 177.546 176.094 -0.000 0.000 1.055 234 V CA -0.111 62.183 62.300 -0.010 0.000 0.930 234 V CB 0.525 32.340 31.823 -0.013 0.000 1.031 234 V HN 0.431 nan 8.190 nan 0.000 0.479 235 L N 3.681 124.896 121.223 -0.012 0.000 2.354 235 L HA 0.510 4.853 4.340 0.005 0.000 0.212 235 L C 0.958 177.845 176.870 0.028 0.000 1.091 235 L CA 0.760 55.604 54.840 0.008 0.000 0.828 235 L CB 0.065 42.125 42.059 0.001 0.000 0.973 235 L HN 0.738 nan 8.230 nan 0.000 0.461 236 A N -0.004 122.815 122.820 -0.002 0.000 2.612 236 A HA 0.670 4.993 4.320 0.005 0.000 0.293 236 A C -1.382 176.268 177.584 0.109 0.000 1.075 236 A CA -0.390 51.702 52.037 0.091 0.000 0.680 236 A CB 1.971 21.045 19.000 0.124 0.000 1.279 236 A HN 0.022 nan 8.150 nan 0.000 0.411 237 E N 0.282 120.644 120.200 0.269 0.000 2.321 237 E HA 0.542 4.895 4.350 0.005 0.000 0.281 237 E C -2.255 174.514 176.600 0.282 0.000 0.910 237 E CA -0.432 56.106 56.400 0.230 0.000 0.770 237 E CB 1.564 31.306 29.700 0.071 0.000 1.225 237 E HN 0.726 nan 8.360 nan 0.000 0.417 238 F N 3.574 123.575 119.950 0.085 0.000 2.493 238 F HA 0.785 5.315 4.527 0.005 0.000 0.329 238 F C -1.441 174.260 175.800 -0.165 0.000 1.126 238 F CA -0.431 57.430 58.000 -0.230 0.000 0.937 238 F CB 1.629 40.226 39.000 -0.673 0.000 1.146 238 F HN 0.480 nan 8.300 nan 0.000 0.442 239 A N 3.558 125.835 122.820 -0.906 0.000 2.398 239 A HA 0.479 4.802 4.320 0.005 0.000 0.301 239 A C 0.398 177.482 177.584 -0.835 0.000 1.041 239 A CA 0.018 51.641 52.037 -0.691 0.000 0.711 239 A CB 0.957 19.734 19.000 -0.370 0.000 1.240 239 A HN 0.918 nan 8.150 nan 0.000 0.420 240 T N -0.121 114.040 114.554 -0.654 0.000 2.985 240 T HA 0.421 4.774 4.350 0.005 0.000 0.266 240 T C 1.357 175.899 174.700 -0.263 0.000 1.076 240 T CA 1.284 63.133 62.100 -0.418 0.000 1.135 240 T CB -0.646 68.094 68.868 -0.214 0.000 0.890 240 T HN 2.632 nan 8.240 nan 0.000 0.480 241 G N 1.259 109.903 108.800 -0.261 0.000 2.698 241 G HA2 -0.169 3.794 3.960 0.005 0.000 0.233 241 G HA3 -0.169 3.794 3.960 0.005 0.000 0.233 241 G C -1.017 173.805 174.900 -0.131 0.000 1.352 241 G CA -0.475 44.517 45.100 -0.180 0.000 0.879 241 G HN 0.694 nan 8.290 nan 0.000 0.567 242 Q N -0.589 119.181 119.800 -0.050 0.000 2.295 242 Q HA 0.514 4.857 4.340 0.005 0.000 0.259 242 Q C 0.541 176.565 176.000 0.041 0.000 0.976 242 Q CA 0.132 55.963 55.803 0.047 0.000 0.923 242 Q CB 1.668 30.490 28.738 0.140 0.000 1.185 242 Q HN 1.574 nan 8.270 nan 0.000 0.410 243 V N 0.295 120.244 119.914 0.059 0.000 2.513 243 V HA 0.895 5.018 4.120 0.005 0.000 0.299 243 V C -0.505 175.636 176.094 0.077 0.000 1.035 243 V CA -1.036 61.303 62.300 0.065 0.000 0.889 243 V CB 1.580 33.447 31.823 0.074 0.000 0.988 243 V HN 0.805 nan 8.190 nan 0.000 0.440 244 A N 5.686 128.547 122.820 0.070 0.000 2.404 244 A HA 0.630 4.953 4.320 0.005 0.000 0.273 244 A C 0.053 177.700 177.584 0.105 0.000 1.144 244 A CA -0.291 51.782 52.037 0.061 0.000 0.806 244 A CB 0.237 19.259 19.000 0.036 0.000 1.080 244 A HN 1.282 nan 8.150 nan 0.000 0.509 245 V N 4.970 124.948 119.914 0.107 0.000 2.686 245 V HA 0.173 4.296 4.120 0.005 0.000 0.295 245 V C -1.863 174.277 176.094 0.077 0.000 1.055 245 V CA -1.068 61.332 62.300 0.167 0.000 1.050 245 V CB 0.737 32.640 31.823 0.135 0.000 0.984 245 V HN 0.812 nan 8.190 nan 0.000 0.482 246 P HA 0.066 nan 4.420 nan 0.000 0.261 246 P C 0.715 178.001 177.300 -0.023 0.000 1.183 246 P CA 0.174 63.275 63.100 0.000 0.000 0.761 246 P CB 0.349 32.027 31.700 -0.035 0.000 0.785 247 E N 2.126 122.317 120.200 -0.016 0.000 2.209 247 E HA -0.200 4.153 4.350 0.005 0.000 0.196 247 E C 0.905 177.490 176.600 -0.024 0.000 0.993 247 E CA 1.224 57.612 56.400 -0.020 0.000 0.819 247 E CB -0.113 29.579 29.700 -0.013 0.000 0.745 247 E HN 0.633 nan 8.360 nan 0.000 0.477 248 D N -0.507 119.876 120.400 -0.028 0.000 2.340 248 D HA 0.009 4.652 4.640 0.005 0.000 0.220 248 D C 1.299 177.572 176.300 -0.045 0.000 1.039 248 D CA 0.705 54.690 54.000 -0.025 0.000 0.866 248 D CB 0.265 41.056 40.800 -0.015 0.000 0.913 248 D HN 0.201 nan 8.370 nan 0.000 0.523 249 G N 0.516 109.266 108.800 -0.083 0.000 2.179 249 G HA2 -0.297 3.666 3.960 0.005 0.000 0.260 249 G HA3 -0.297 3.666 3.960 0.005 0.000 0.260 249 G C 0.366 175.143 174.900 -0.205 0.000 0.977 249 G CA 0.467 45.480 45.100 -0.145 0.000 0.641 249 G HN 0.781 nan 8.290 nan 0.000 0.533 250 S N -0.583 115.036 115.700 -0.136 0.000 2.580 250 S HA 0.538 5.011 4.470 0.005 0.000 0.274 250 S C 0.049 174.564 174.600 -0.142 0.000 1.329 250 S CA -0.532 57.619 58.200 -0.081 0.000 1.036 250 S CB 0.965 64.157 63.200 -0.013 0.000 0.919 250 S HN 0.393 nan 8.310 nan 0.000 0.515 251 W N 1.853 123.142 121.300 -0.018 0.000 2.238 251 W HA 0.479 5.140 4.660 0.003 0.000 0.321 251 W C 0.400 176.920 176.519 0.002 0.000 1.293 251 W CA -0.618 56.749 57.345 0.037 0.000 1.204 251 W CB 0.662 30.210 29.460 0.146 0.000 1.167 251 W HN 0.338 nan 8.180 nan 0.000 0.553 252 M N 2.559 122.155 119.600 -0.007 0.000 2.465 252 M HA 0.232 4.714 4.480 0.005 0.000 0.316 252 M C -0.498 175.471 176.300 -0.552 0.000 1.121 252 M CA -0.899 54.188 55.300 -0.356 0.000 0.934 252 M CB 2.023 34.180 32.600 -0.739 0.000 1.692 252 M HN 0.469 nan 8.290 nan 0.000 0.444 253 E N 2.387 122.131 120.200 -0.759 0.000 2.191 253 E HA 0.566 4.919 4.350 0.005 0.000 0.278 253 E C -1.746 174.603 176.600 -0.420 0.000 0.972 253 E CA -0.545 55.196 56.400 -1.099 0.000 0.804 253 E CB 1.973 30.741 29.700 -1.554 0.000 1.110 253 E HN 0.636 nan 8.360 nan 0.000 0.394 254 I N 2.680 123.127 120.570 -0.204 0.000 2.474 254 I HA 0.375 4.548 4.170 0.005 0.000 0.294 254 I C -1.178 174.915 176.117 -0.040 0.000 1.005 254 I CA -0.170 61.143 61.300 0.021 0.000 1.113 254 I CB 1.946 40.114 38.000 0.281 0.000 1.289 254 I HN 0.360 nan 8.210 nan 0.000 0.436 255 S N 4.915 120.576 115.700 -0.064 0.000 2.547 255 S HA 0.600 5.073 4.470 0.005 0.000 0.281 255 S C -1.595 172.872 174.600 -0.222 0.000 1.118 255 S CA -0.377 57.744 58.200 -0.131 0.000 0.947 255 S CB 0.599 63.719 63.200 -0.134 0.000 1.053 255 S HN 0.772 nan 8.310 nan 0.000 0.482 256 H N 1.216 120.009 119.070 -0.461 0.000 2.865 256 H HA 0.579 5.138 4.556 0.005 0.000 0.362 256 H C -1.125 173.888 175.328 -0.526 0.000 1.114 256 H CA -0.147 55.469 56.048 -0.721 0.000 1.208 256 H CB 1.824 30.718 29.762 -1.446 0.000 1.727 256 H HN 0.488 nan 8.280 nan 0.000 0.534 257 T N 5.780 119.728 114.554 -1.010 0.000 2.770 257 T HA 0.310 4.663 4.350 0.005 0.000 0.283 257 T C -0.716 173.543 174.700 -0.735 0.000 0.988 257 T CA -0.396 61.327 62.100 -0.629 0.000 0.957 257 T CB -0.125 68.542 68.868 -0.335 0.000 0.930 257 T HN 0.278 nan 8.240 nan 0.000 0.443 258 F N 4.504 124.314 119.950 -0.234 0.000 2.411 258 F HA 0.609 5.139 4.527 0.005 0.000 0.350 258 F C 0.623 176.528 175.800 0.176 0.000 1.114 258 F CA -0.978 57.028 58.000 0.010 0.000 1.135 258 F CB 0.537 39.574 39.000 0.063 0.000 1.120 258 F HN 0.436 nan 8.300 nan 0.000 0.495 259 I N -1.480 119.296 120.570 0.343 0.000 3.095 259 I HA 0.531 4.704 4.170 0.005 0.000 0.310 259 I C -0.750 175.395 176.117 0.047 0.000 1.196 259 I CA -1.168 60.221 61.300 0.149 0.000 0.985 259 I CB 2.143 40.162 38.000 0.031 0.000 1.250 259 I HN 0.379 nan 8.210 nan 0.000 0.446 260 D N 2.101 122.364 120.400 -0.229 0.000 2.708 260 D HA -0.250 4.393 4.640 0.005 0.000 0.236 260 D C 0.171 176.422 176.300 -0.082 0.000 1.146 260 D CA 1.631 55.522 54.000 -0.181 0.000 0.662 260 D CB -1.075 39.698 40.800 -0.045 0.000 1.059 260 D HN 0.827 nan 8.370 nan 0.000 0.428 261 Y N -1.127 119.210 120.300 0.063 0.000 2.490 261 Y HA 0.417 4.970 4.550 0.005 0.000 0.281 261 Y C 1.562 177.480 175.900 0.030 0.000 1.174 261 Y CA -0.026 58.110 58.100 0.060 0.000 1.295 261 Y CB 0.074 38.565 38.460 0.051 0.000 1.062 261 Y HN 0.244 nan 8.280 nan 0.000 0.522 262 G N 0.929 109.741 108.800 0.020 0.000 2.757 262 G HA2 -0.141 3.822 3.960 0.005 0.000 0.638 262 G HA3 -0.141 3.822 3.960 0.005 0.000 0.638 262 G C -2.959 172.006 174.900 0.108 0.000 1.344 262 G CA -0.849 44.281 45.100 0.051 0.000 0.855 262 G HN 0.238 nan 8.290 nan 0.000 0.537 263 P HA 0.479 nan 4.420 nan 0.000 0.276 263 P C 0.988 178.337 177.300 0.082 0.000 1.252 263 P CA 1.492 64.637 63.100 0.075 0.000 0.802 263 P CB 1.047 32.773 31.700 0.043 0.000 1.035 264 G N -0.505 108.335 108.800 0.067 0.000 2.176 264 G HA2 -0.192 3.771 3.960 0.005 0.000 0.232 264 G HA3 -0.192 3.771 3.960 0.005 0.000 0.232 264 G C -0.070 174.839 174.900 0.015 0.000 0.986 264 G CA -0.111 45.013 45.100 0.040 0.000 0.643 264 G HN 0.527 nan 8.290 nan 0.000 0.522 265 V N 1.893 121.817 119.914 0.017 0.000 2.529 265 V HA 0.368 4.491 4.120 0.005 0.000 0.292 265 V C 1.455 177.479 176.094 -0.116 0.000 1.028 265 V CA 0.479 62.734 62.300 -0.075 0.000 1.074 265 V CB 1.244 32.954 31.823 -0.188 0.000 0.958 265 V HN 0.380 nan 8.190 nan 0.000 0.481 266 R N 3.033 123.428 120.500 -0.176 0.000 2.383 266 R HA 0.323 4.666 4.340 0.005 0.000 0.205 266 R C -0.323 175.626 176.300 -0.586 0.000 0.875 266 R CA 0.450 56.312 56.100 -0.397 0.000 1.039 266 R CB 0.416 30.395 30.300 -0.535 0.000 1.267 266 R HN 0.553 nan 8.270 nan 0.000 0.635 267 F N -0.119 119.778 119.950 -0.088 0.000 2.577 267 F HA 0.524 5.054 4.527 0.005 0.000 0.318 267 F C -0.071 175.644 175.800 -0.141 0.000 1.065 267 F CA -1.252 56.694 58.000 -0.091 0.000 0.929 267 F CB 1.973 40.933 39.000 -0.068 0.000 1.237 267 F HN -0.456 nan 8.300 nan 0.000 0.468 268 V N 2.241 122.206 119.914 0.085 0.000 2.409 268 V HA 0.492 4.615 4.120 0.005 0.000 0.291 268 V C -0.461 175.658 176.094 0.041 0.000 1.020 268 V CA -0.903 61.387 62.300 -0.017 0.000 0.848 268 V CB 1.632 33.424 31.823 -0.052 0.000 0.990 268 V HN 0.696 nan 8.190 nan 0.000 0.430 269 R N 4.352 124.865 120.500 0.022 0.000 2.265 269 R HA 0.473 4.816 4.340 0.005 0.000 0.328 269 R C -1.455 174.905 176.300 0.100 0.000 0.969 269 R CA -0.476 55.647 56.100 0.038 0.000 0.832 269 R CB 0.831 31.124 30.300 -0.012 0.000 1.139 269 R HN 0.638 nan 8.270 nan 0.000 0.457 270 F N 3.653 123.589 119.950 -0.023 0.000 2.415 270 F HA 0.345 4.875 4.527 0.005 0.000 0.348 270 F C -0.631 175.180 175.800 0.018 0.000 1.119 270 F CA -0.307 57.694 58.000 0.002 0.000 1.069 270 F CB 1.177 40.164 39.000 -0.021 0.000 1.124 270 F HN 0.541 nan 8.300 nan 0.000 0.472 271 E N 6.542 126.584 120.200 -0.264 0.000 2.275 271 E HA 0.327 4.680 4.350 0.005 0.000 0.270 271 E C -1.673 174.796 176.600 -0.219 0.000 0.882 271 E CA -0.639 55.700 56.400 -0.101 0.000 0.758 271 E CB 1.571 31.239 29.700 -0.054 0.000 1.195 271 E HN 0.947 nan 8.360 nan 0.000 0.419 272 H N 0.873 119.886 119.070 -0.096 0.000 2.977 272 H HA 0.893 5.452 4.556 0.005 0.000 0.350 272 H C -0.559 174.789 175.328 0.035 0.000 1.238 272 H CA -1.387 54.578 56.048 -0.139 0.000 1.124 272 H CB 2.303 32.042 29.762 -0.039 0.000 1.866 272 H HN 0.584 nan 8.280 nan 0.000 0.550 273 G N -1.101 107.732 108.800 0.055 0.000 2.608 273 G HA2 0.570 4.533 3.960 0.005 0.000 0.291 273 G HA3 0.570 4.533 3.960 0.005 0.000 0.291 273 G C -1.392 173.673 174.900 0.275 0.000 1.425 273 G CA -0.486 44.735 45.100 0.201 0.000 0.787 273 G HN 0.925 nan 8.290 nan 0.000 0.484 274 G N -1.180 107.781 108.800 0.269 0.000 2.677 274 G HA2 0.796 4.759 3.960 0.005 0.000 0.291 274 G HA3 0.796 4.759 3.960 0.005 0.000 0.291 274 G C -1.148 173.597 174.900 -0.258 0.000 1.435 274 G CA 0.016 45.182 45.100 0.111 0.000 0.826 274 G HN 1.177 nan 8.290 nan 0.000 0.491 275 Q N -0.669 118.850 119.800 -0.467 0.000 2.630 275 Q HA 0.560 4.903 4.340 0.005 0.000 0.295 275 Q C -1.526 174.274 176.000 -0.334 0.000 0.944 275 Q CA -1.009 54.486 55.803 -0.514 0.000 0.766 275 Q CB 1.742 29.939 28.738 -0.902 0.000 1.471 275 Q HN 0.593 nan 8.270 nan 0.000 0.416 276 D N 0.238 120.498 120.400 -0.234 0.000 2.398 276 D HA 0.159 4.802 4.640 0.005 0.000 0.247 276 D C 0.400 176.568 176.300 -0.220 0.000 1.227 276 D CA 0.024 53.925 54.000 -0.165 0.000 0.980 276 D CB 1.086 41.842 40.800 -0.074 0.000 1.106 276 D HN 0.636 nan 8.370 nan 0.000 0.493 277 S N -1.166 114.399 115.700 -0.225 0.000 2.554 277 S HA 0.143 4.616 4.470 0.005 0.000 0.226 277 S C 1.220 175.660 174.600 -0.265 0.000 0.980 277 S CA 0.182 58.253 58.200 -0.215 0.000 0.939 277 S CB -0.581 62.512 63.200 -0.177 0.000 0.832 277 S HN 0.560 nan 8.310 nan 0.000 0.486 278 V N -4.383 115.292 119.914 -0.398 0.000 3.612 278 V HA 0.463 4.586 4.120 0.005 0.000 0.268 278 V C 0.473 176.333 176.094 -0.390 0.000 1.365 278 V CA -0.344 61.576 62.300 -0.634 0.000 1.044 278 V CB -1.554 29.344 31.823 -1.542 0.000 0.820 278 V HN 0.382 nan 8.190 nan 0.000 0.444 279 Y N 0.309 120.428 120.300 -0.302 0.000 3.057 279 Y HA -0.187 4.366 4.550 0.005 0.000 0.192 279 Y C -0.660 175.215 175.900 -0.043 0.000 1.448 279 Y CA 0.198 58.230 58.100 -0.114 0.000 1.065 279 Y CB -1.448 36.960 38.460 -0.088 0.000 1.369 279 Y HN 0.532 nan 8.280 nan 0.000 0.460 280 W N 3.714 124.842 121.300 -0.286 0.000 2.632 280 W HA 0.473 5.135 4.660 0.004 0.000 0.328 280 W C -0.099 176.240 176.519 -0.300 0.000 1.044 280 W CA -1.755 55.385 57.345 -0.343 0.000 1.225 280 W CB 1.024 30.182 29.460 -0.504 0.000 1.396 280 W HN -0.076 nan 8.180 nan 0.000 0.499 281 K N 1.767 122.058 120.400 -0.181 0.000 2.485 281 K HA 0.376 4.699 4.320 0.005 0.000 0.277 281 K C 0.736 177.381 176.600 0.076 0.000 0.990 281 K CA 1.005 57.195 56.287 -0.161 0.000 0.994 281 K CB 0.184 32.574 32.500 -0.184 0.000 0.906 281 K HN 0.757 nan 8.250 nan 0.000 0.488 282 G N 2.237 110.934 108.800 -0.171 0.000 2.416 282 G HA2 -0.172 3.791 3.960 0.005 0.000 0.203 282 G HA3 -0.172 3.791 3.960 0.005 0.000 0.203 282 G C -1.402 173.127 174.900 -0.619 0.000 1.227 282 G CA -0.588 44.231 45.100 -0.469 0.000 1.041 282 G HN 0.512 nan 8.290 nan 0.000 0.546 283 W N 0.966 122.231 121.300 -0.058 0.000 1.950 283 W HA 0.566 5.229 4.660 0.005 0.000 0.289 283 W C -0.131 176.256 176.519 -0.221 0.000 0.883 283 W CA -0.605 56.696 57.345 -0.074 0.000 2.031 283 W CB -0.184 29.252 29.460 -0.039 0.000 2.266 283 W HN 0.351 nan 8.180 nan 0.000 0.400 284 F N 0.125 120.186 119.950 0.186 0.000 2.727 284 F HA 0.236 4.766 4.527 0.004 0.000 0.302 284 F C 1.897 177.719 175.800 0.037 0.000 1.097 284 F CA -0.017 58.062 58.000 0.131 0.000 1.330 284 F CB -0.120 38.957 39.000 0.129 0.000 1.084 284 F HN -0.036 nan 8.300 nan 0.000 0.578 285 G N 0.220 109.110 108.800 0.149 0.000 2.570 285 G HA2 0.448 4.411 3.960 0.005 0.000 0.276 285 G HA3 0.448 4.411 3.960 0.005 0.000 0.276 285 G C -0.161 174.777 174.900 0.064 0.000 1.346 285 G CA -0.244 44.879 45.100 0.038 0.000 1.034 285 G HN 0.300 nan 8.290 nan 0.000 0.512 286 A N -0.777 122.073 122.820 0.051 0.000 2.445 286 A HA 0.552 4.875 4.320 0.005 0.000 0.242 286 A C 0.555 178.259 177.584 0.200 0.000 1.075 286 A CA 0.036 52.142 52.037 0.115 0.000 0.777 286 A CB 0.249 19.361 19.000 0.187 0.000 1.013 286 A HN 0.607 nan 8.150 nan 0.000 0.493 287 R N -0.162 120.430 120.500 0.152 0.000 2.514 287 R HA 0.573 4.916 4.340 0.005 0.000 0.301 287 R C -0.806 175.752 176.300 0.430 0.000 0.962 287 R CA -0.531 55.724 56.100 0.259 0.000 0.882 287 R CB 1.969 32.175 30.300 -0.157 0.000 1.143 287 R HN 0.715 nan 8.270 nan 0.000 0.452 288 V N -1.456 118.832 119.914 0.624 0.000 2.876 288 V HA 0.890 5.013 4.120 0.005 0.000 0.312 288 V C -0.475 176.034 176.094 0.691 0.000 1.085 288 V CA -0.454 62.245 62.300 0.665 0.000 0.945 288 V CB 2.098 34.175 31.823 0.423 0.000 1.017 288 V HN 0.802 nan 8.190 nan 0.000 0.428 289 T N 1.822 116.744 114.554 0.613 0.000 2.718 289 T HA 0.462 4.815 4.350 0.005 0.000 0.306 289 T C -0.145 174.717 174.700 0.269 0.000 1.485 289 T CA 0.333 62.644 62.100 0.352 0.000 0.997 289 T CB 1.465 70.353 68.868 0.032 0.000 1.504 289 T HN 1.929 nan 8.240 nan 0.000 0.497 290 N N 0.825 119.587 118.700 0.103 0.000 2.747 290 N HA -0.143 4.600 4.740 0.005 0.000 0.249 290 N C -0.506 175.199 175.510 0.324 0.000 1.107 290 N CA 1.185 54.284 53.050 0.081 0.000 0.707 290 N CB -1.339 37.023 38.487 -0.209 0.000 1.054 290 N HN 0.561 nan 8.380 nan 0.000 0.555 291 S N -0.203 115.694 115.700 0.328 0.000 2.564 291 S HA 0.533 5.006 4.470 0.005 0.000 0.278 291 S C 0.341 174.989 174.600 0.080 0.000 1.333 291 S CA 0.101 58.457 58.200 0.260 0.000 1.048 291 S CB 1.337 64.623 63.200 0.144 0.000 0.900 291 S HN 0.587 nan 8.310 nan 0.000 0.505 292 S N 0.691 116.399 115.700 0.014 0.000 2.556 292 S HA 0.737 5.210 4.470 0.005 0.000 0.271 292 S C -1.264 173.236 174.600 -0.166 0.000 1.135 292 S CA -0.819 57.351 58.200 -0.051 0.000 0.858 292 S CB 1.320 64.567 63.200 0.079 0.000 1.114 292 S HN 0.408 nan 8.310 nan 0.000 0.468 293 V N 2.692 122.531 119.914 -0.125 0.000 2.577 293 V HA 0.821 4.944 4.120 0.005 0.000 0.303 293 V C -1.089 175.023 176.094 0.031 0.000 1.042 293 V CA -0.387 61.840 62.300 -0.122 0.000 0.872 293 V CB 1.129 32.912 31.823 -0.067 0.000 0.998 293 V HN 1.082 nan 8.190 nan 0.000 0.423 294 W N 3.968 125.259 121.300 -0.016 0.000 3.018 294 W HA 0.886 5.549 4.660 0.004 0.000 0.352 294 W C -1.938 174.517 176.519 -0.107 0.000 1.230 294 W CA -1.388 55.925 57.345 -0.054 0.000 1.162 294 W CB 0.995 30.443 29.460 -0.020 0.000 1.483 294 W HN 0.272 nan 8.180 nan 0.000 0.584 295 V N 2.367 122.411 119.914 0.216 0.000 2.417 295 V HA 0.506 4.629 4.120 0.005 0.000 0.291 295 V C -0.237 175.932 176.094 0.125 0.000 1.024 295 V CA -0.742 61.554 62.300 -0.007 0.000 0.861 295 V CB 0.921 32.421 31.823 -0.537 0.000 0.985 295 V HN 0.617 nan 8.190 nan 0.000 0.436 296 E N 6.376 126.649 120.200 0.123 0.000 2.369 296 E HA 0.707 5.060 4.350 0.005 0.000 0.270 296 E C -2.976 173.587 176.600 -0.061 0.000 0.909 296 E CA -2.202 54.217 56.400 0.032 0.000 0.775 296 E CB 2.856 32.633 29.700 0.129 0.000 1.270 296 E HN 0.392 nan 8.360 nan 0.000 0.445 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 62.937 63.100 -0.273 0.000 0.800 297 P CB 0.000 31.224 31.700 -0.793 0.000 0.726