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 2rj2_1_A DATA FIRST_RESID 113 DATA SEQUENCE GSHMFYFLSK RRRNLLRNPC GEEDLEGWSD VEHGGDGWKV EELPGDGNVE DATA SEQUENCE FTQDDSVKKY FASSFEWCRK AQVIDLQAEG YWEELLDTTQ PAIVVKDWYS DATA SEQUENCE GRTDAGSLYE LTVRLLSENE DVLAEFATGQ VAVPEDGSWM EISHTFIDYG DATA SEQUENCE PGVRFVRFEH GGQDSVYWKG WFGARVTNSS VWVEP 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 113 G C 0.000 174.417 174.900 -0.805 0.000 0.946 113 G CA 0.000 44.456 45.100 -1.074 0.000 0.502 114 S N -0.373 115.128 115.700 -0.330 0.000 2.423 114 S HA 0.135 4.604 4.470 -0.001 0.000 0.243 114 S C 0.226 175.041 174.600 0.358 0.000 0.939 114 S CA 0.275 58.511 58.200 0.060 0.000 1.552 114 S CB -0.400 62.860 63.200 0.100 0.000 1.245 114 S HN 0.815 nan 8.310 nan 0.000 0.635 115 H N 0.860 119.977 119.070 0.079 0.000 2.488 115 H HA 0.676 5.232 4.556 -0.001 0.000 0.347 115 H C 1.311 176.846 175.328 0.344 0.000 1.174 115 H CA -0.530 55.648 56.048 0.217 0.000 1.307 115 H CB 0.675 30.524 29.762 0.146 0.000 1.517 115 H HN 0.108 nan 8.280 nan 0.000 0.554 116 M N 1.540 121.344 119.600 0.340 0.000 2.149 116 M HA -0.107 4.372 4.480 -0.001 0.000 0.261 116 M C 1.753 178.102 176.300 0.080 0.000 1.064 116 M CA 1.458 56.910 55.300 0.254 0.000 1.102 116 M CB -1.078 31.647 32.600 0.209 0.000 1.369 116 M HN 0.654 nan 8.290 nan 0.000 0.408 117 F N -0.659 119.197 119.950 -0.157 0.000 2.126 117 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 117 F C 2.211 177.825 175.800 -0.311 0.000 1.096 117 F CA 2.173 60.045 58.000 -0.214 0.000 1.255 117 F CB -0.670 38.240 39.000 -0.150 0.000 0.997 117 F HN 0.358 nan 8.300 nan 0.000 0.479 118 Y N -0.194 119.790 120.300 -0.527 0.000 2.145 118 Y HA -0.271 4.279 4.550 -0.001 0.000 0.286 118 Y C 1.964 177.648 175.900 -0.360 0.000 1.145 118 Y CA 1.959 59.797 58.100 -0.436 0.000 1.148 118 Y CB -1.028 37.102 38.460 -0.551 0.000 0.981 118 Y HN 0.103 nan 8.280 nan 0.000 0.507 119 F N -0.087 119.707 119.950 -0.261 0.000 2.113 119 F HA -0.211 4.315 4.527 -0.001 0.000 0.297 119 F C 2.299 177.892 175.800 -0.346 0.000 1.103 119 F CA 1.286 59.084 58.000 -0.337 0.000 1.248 119 F CB -0.517 38.398 39.000 -0.142 0.000 0.999 119 F HN 0.026 nan 8.300 nan 0.000 0.475 120 L N -0.842 120.312 121.223 -0.116 0.000 2.079 120 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 120 L C 2.481 179.202 176.870 -0.248 0.000 1.081 120 L CA 1.205 55.949 54.840 -0.160 0.000 0.752 120 L CB -0.809 41.151 42.059 -0.164 0.000 0.896 120 L HN 0.087 nan 8.230 nan 0.000 0.433 121 S N -0.374 115.099 115.700 -0.379 0.000 2.368 121 S HA -0.237 4.233 4.470 -0.001 0.000 0.225 121 S C 1.984 176.398 174.600 -0.311 0.000 1.030 121 S CA 1.482 59.464 58.200 -0.363 0.000 0.999 121 S CB -0.157 62.839 63.200 -0.340 0.000 0.844 121 S HN 0.324 nan 8.310 nan 0.000 0.459 122 K N 0.890 121.065 120.400 -0.374 0.000 2.155 122 K HA 0.061 4.381 4.320 -0.001 0.000 0.203 122 K C 1.850 178.321 176.600 -0.215 0.000 1.052 122 K CA 0.786 56.872 56.287 -0.336 0.000 0.948 122 K CB 0.060 32.267 32.500 -0.489 0.000 0.728 122 K HN 0.149 nan 8.250 nan 0.000 0.448 123 R N 0.355 120.746 120.500 -0.181 0.000 2.317 123 R HA 0.087 4.426 4.340 -0.001 0.000 0.208 123 R C 0.212 176.469 176.300 -0.072 0.000 0.914 123 R CA -0.231 55.790 56.100 -0.131 0.000 1.060 123 R CB 0.199 30.395 30.300 -0.172 0.000 1.015 123 R HN 0.024 nan 8.270 nan 0.000 0.498 124 R N 2.792 123.214 120.500 -0.131 0.000 2.458 124 R HA 0.010 4.349 4.340 -0.001 0.000 0.303 124 R C -0.429 175.757 176.300 -0.191 0.000 1.013 124 R CA 0.528 56.526 56.100 -0.170 0.000 1.026 124 R CB 0.330 30.414 30.300 -0.361 0.000 0.948 124 R HN 0.146 nan 8.270 nan 0.000 0.417 125 R N 2.518 122.979 120.500 -0.065 0.000 2.663 125 R HA 0.148 4.487 4.340 -0.001 0.000 0.267 125 R C -1.376 175.007 176.300 0.139 0.000 1.038 125 R CA -1.019 55.063 56.100 -0.030 0.000 0.886 125 R CB 0.452 30.740 30.300 -0.019 0.000 1.249 125 R HN 0.404 nan 8.270 nan 0.000 0.463 126 N N 1.940 120.744 118.700 0.175 0.000 2.447 126 N HA 0.037 4.776 4.740 -0.001 0.000 0.263 126 N C 0.486 176.054 175.510 0.098 0.000 1.226 126 N CA -0.040 53.149 53.050 0.232 0.000 0.906 126 N CB 0.585 39.191 38.487 0.199 0.000 1.060 126 N HN 0.687 nan 8.380 nan 0.000 0.468 127 L N 2.954 124.215 121.223 0.064 0.000 2.585 127 L HA 0.203 4.543 4.340 -0.001 0.000 0.226 127 L C 0.545 177.361 176.870 -0.090 0.000 1.113 127 L CA 0.000 54.840 54.840 0.000 0.000 0.876 127 L CB -0.028 42.039 42.059 0.013 0.000 1.072 127 L HN 0.365 nan 8.230 nan 0.000 0.468 128 L N 1.110 122.246 121.223 -0.145 0.000 2.331 128 L HA 0.210 4.549 4.340 -0.001 0.000 0.278 128 L C 0.519 177.252 176.870 -0.228 0.000 1.106 128 L CA -0.130 54.538 54.840 -0.286 0.000 0.824 128 L CB 0.677 42.489 42.059 -0.411 0.000 1.142 128 L HN 0.151 nan 8.230 nan 0.000 0.443 129 R N 2.587 122.902 120.500 -0.309 0.000 2.539 129 R HA 0.032 4.372 4.340 -0.001 0.000 0.275 129 R C 0.591 176.786 176.300 -0.175 0.000 1.077 129 R CA -0.177 55.789 56.100 -0.222 0.000 1.097 129 R CB 0.183 30.336 30.300 -0.245 0.000 1.018 129 R HN 0.708 nan 8.270 nan 0.000 0.483 130 N N 1.681 120.389 118.700 0.013 0.000 2.688 130 N HA -0.118 4.621 4.740 -0.001 0.000 0.258 130 N C -1.862 173.928 175.510 0.467 0.000 1.016 130 N CA -0.590 52.587 53.050 0.211 0.000 0.747 130 N CB 0.069 38.726 38.487 0.283 0.000 0.895 130 N HN 0.378 nan 8.380 nan 0.000 0.543 131 P HA 0.063 nan 4.420 nan 0.000 0.226 131 P C 0.514 178.121 177.300 0.510 0.000 1.153 131 P CA 0.724 64.090 63.100 0.442 0.000 0.777 131 P CB 0.261 32.095 31.700 0.224 0.000 0.794 132 C N -3.367 116.113 119.300 0.301 0.000 3.559 132 C HA 0.601 5.060 4.460 -0.001 0.000 0.314 132 C C 1.657 176.385 174.990 -0.436 0.000 1.419 132 C CA 0.229 59.256 59.018 0.015 0.000 1.775 132 C CB -0.530 27.149 27.740 -0.102 0.000 2.430 132 C HN 0.381 nan 8.230 nan 0.000 0.686 133 G N 1.412 110.000 108.800 -0.353 0.000 2.144 133 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 133 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 133 G C 0.629 175.369 174.900 -0.267 0.000 0.988 133 G CA 0.443 45.157 45.100 -0.644 0.000 0.659 133 G HN 0.420 nan 8.290 nan 0.000 0.522 134 E N 0.258 120.375 120.200 -0.138 0.000 2.160 134 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 134 E C 1.429 178.007 176.600 -0.037 0.000 0.991 134 E CA 1.427 57.773 56.400 -0.090 0.000 0.810 134 E CB 0.024 29.688 29.700 -0.060 0.000 0.742 134 E HN 0.691 nan 8.360 nan 0.000 0.466 135 E N 0.687 120.902 120.200 0.026 0.000 2.499 135 E HA 0.068 4.417 4.350 -0.001 0.000 0.207 135 E C -0.303 176.356 176.600 0.100 0.000 1.034 135 E CA -0.191 56.245 56.400 0.060 0.000 1.098 135 E CB 0.283 30.031 29.700 0.081 0.000 1.148 135 E HN 0.037 nan 8.360 nan 0.000 0.447 136 D N -0.437 119.995 120.400 0.053 0.000 3.845 136 D HA -0.306 4.333 4.640 -0.001 0.000 0.144 136 D C 0.660 177.127 176.300 0.279 0.000 0.889 136 D CA 1.379 55.433 54.000 0.090 0.000 1.096 136 D CB -0.696 40.150 40.800 0.076 0.000 0.515 136 D HN 0.211 nan 8.370 nan 0.000 0.525 137 L N 1.277 122.660 121.223 0.267 0.000 2.700 137 L HA 0.165 4.504 4.340 -0.001 0.000 0.234 137 L C 0.440 177.524 176.870 0.357 0.000 1.156 137 L CA -0.066 54.958 54.840 0.307 0.000 0.946 137 L CB 0.035 42.217 42.059 0.206 0.000 1.216 137 L HN 0.144 nan 8.230 nan 0.000 0.493 138 E N 0.176 120.544 120.200 0.280 0.000 2.414 138 E HA 0.204 4.554 4.350 -0.001 0.000 0.263 138 E C 1.134 177.833 176.600 0.165 0.000 1.000 138 E CA 0.787 57.298 56.400 0.186 0.000 0.914 138 E CB 0.537 30.307 29.700 0.117 0.000 0.948 138 E HN 0.305 nan 8.360 nan 0.000 0.444 139 G N 2.521 111.347 108.800 0.044 0.000 2.225 139 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.254 139 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.254 139 G C -0.481 174.240 174.900 -0.297 0.000 0.988 139 G CA -0.209 44.804 45.100 -0.145 0.000 0.625 139 G HN 0.518 nan 8.290 nan 0.000 0.527 140 W N 1.795 123.078 121.300 -0.027 0.000 2.496 140 W HA 0.680 5.339 4.660 -0.002 0.000 0.327 140 W C 0.723 177.223 176.519 -0.032 0.000 1.086 140 W CA 0.020 57.328 57.345 -0.062 0.000 1.222 140 W CB 1.692 31.061 29.460 -0.153 0.000 1.304 140 W HN 0.498 nan 8.180 nan 0.000 0.547 141 S N 0.202 116.020 115.700 0.196 0.000 2.715 141 S HA 0.416 4.885 4.470 -0.001 0.000 0.307 141 S C -0.386 174.289 174.600 0.124 0.000 1.119 141 S CA -0.800 57.471 58.200 0.118 0.000 0.937 141 S CB 1.573 64.804 63.200 0.052 0.000 1.150 141 S HN 0.578 nan 8.310 nan 0.000 0.521 142 D N -0.110 120.339 120.400 0.083 0.000 2.702 142 D HA -0.110 4.529 4.640 -0.001 0.000 0.233 142 D C -0.507 175.844 176.300 0.085 0.000 1.164 142 D CA 0.549 54.591 54.000 0.070 0.000 0.638 142 D CB -1.607 39.224 40.800 0.052 0.000 1.041 142 D HN 0.447 nan 8.370 nan 0.000 0.422 143 V N 0.683 120.649 119.914 0.085 0.000 2.479 143 V HA 0.027 4.146 4.120 -0.001 0.000 0.281 143 V C 0.909 177.004 176.094 0.003 0.000 1.031 143 V CA 0.245 62.574 62.300 0.047 0.000 1.038 143 V CB 1.257 33.088 31.823 0.013 0.000 0.981 143 V HN 0.142 nan 8.190 nan 0.000 0.478 144 E N 4.610 124.825 120.200 0.025 0.000 2.145 144 E HA 0.293 4.643 4.350 -0.001 0.000 0.270 144 E C -0.771 175.761 176.600 -0.113 0.000 0.906 144 E CA -0.746 55.651 56.400 -0.005 0.000 0.761 144 E CB 0.722 30.440 29.700 0.031 0.000 1.116 144 E HN 0.727 nan 8.360 nan 0.000 0.408 145 H N 3.608 122.710 119.070 0.053 0.000 2.482 145 H HA 0.235 4.790 4.556 -0.001 0.000 0.231 145 H C 0.151 175.402 175.328 -0.130 0.000 1.612 145 H CA -0.293 55.740 56.048 -0.025 0.000 1.279 145 H CB 0.648 30.453 29.762 0.072 0.000 1.562 145 H HN 0.611 nan 8.280 nan 0.000 0.553 146 G N 0.292 109.008 108.800 -0.141 0.000 2.491 146 G HA2 0.343 4.302 3.960 -0.001 0.000 0.242 146 G HA3 0.343 4.302 3.960 -0.001 0.000 0.242 146 G C 0.843 175.448 174.900 -0.493 0.000 1.266 146 G CA 0.401 45.355 45.100 -0.244 0.000 0.844 146 G HN 0.715 nan 8.290 nan 0.000 0.571 147 G N 2.036 110.390 108.800 -0.743 0.000 2.629 147 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.313 147 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.313 147 G C 0.848 175.321 174.900 -0.711 0.000 1.217 147 G CA 0.661 44.841 45.100 -1.533 0.000 0.994 147 G HN 0.628 nan 8.290 nan 0.000 0.549 148 D N 3.155 123.172 120.400 -0.637 0.000 2.340 148 D HA 0.396 5.035 4.640 -0.001 0.000 0.220 148 D C 1.552 177.886 176.300 0.057 0.000 1.039 148 D CA 1.928 55.768 54.000 -0.266 0.000 0.866 148 D CB -0.145 40.295 40.800 -0.601 0.000 0.913 148 D HN 1.583 nan 8.370 nan 0.000 0.523 149 G N 0.439 109.239 108.800 0.000 0.000 2.760 149 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.246 149 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.246 149 G C -0.732 174.448 174.900 0.466 0.000 1.359 149 G CA -0.692 44.570 45.100 0.270 0.000 0.861 149 G HN 0.210 nan 8.290 nan 0.000 0.541 150 W N 0.512 122.171 121.300 0.598 0.000 2.170 150 W HA 0.592 5.251 4.660 -0.002 0.000 0.336 150 W C 0.876 177.540 176.519 0.242 0.000 1.283 150 W CA 0.219 57.797 57.345 0.387 0.000 1.224 150 W CB 0.866 30.498 29.460 0.287 0.000 1.132 150 W HN 0.563 nan 8.180 nan 0.000 0.571 151 K N 2.172 122.764 120.400 0.319 0.000 2.535 151 K HA 0.398 4.717 4.320 -0.001 0.000 0.250 151 K C -1.449 175.083 176.600 -0.114 0.000 0.948 151 K CA -0.675 55.504 56.287 -0.181 0.000 0.796 151 K CB 1.539 33.374 32.500 -1.108 0.000 1.216 151 K HN 0.271 nan 8.250 nan 0.000 0.432 152 V N 4.125 123.927 119.914 -0.187 0.000 2.508 152 V HA 0.191 4.311 4.120 -0.001 0.000 0.281 152 V C -0.021 175.810 176.094 -0.437 0.000 1.041 152 V CA 0.035 62.118 62.300 -0.361 0.000 1.016 152 V CB 0.903 32.493 31.823 -0.389 0.000 0.984 152 V HN 0.791 nan 8.190 nan 0.000 0.478 153 E N 3.044 122.853 120.200 -0.653 0.000 2.359 153 E HA 0.515 4.864 4.350 -0.001 0.000 0.266 153 E C -0.967 175.180 176.600 -0.755 0.000 0.920 153 E CA -0.928 55.074 56.400 -0.662 0.000 0.788 153 E CB 2.369 31.720 29.700 -0.583 0.000 1.279 153 E HN 0.667 nan 8.360 nan 0.000 0.438 154 E N 1.141 121.095 120.200 -0.411 0.000 2.313 154 E HA 0.229 4.579 4.350 -0.001 0.000 0.272 154 E C 0.172 176.732 176.600 -0.067 0.000 1.038 154 E CA -0.385 55.866 56.400 -0.249 0.000 0.863 154 E CB 1.257 30.874 29.700 -0.138 0.000 1.060 154 E HN 0.257 nan 8.360 nan 0.000 0.402 155 L N 2.571 123.813 121.223 0.033 0.000 2.236 155 L HA -0.091 4.248 4.340 -0.001 0.000 0.215 155 L C -1.572 175.383 176.870 0.142 0.000 1.175 155 L CA -0.684 54.269 54.840 0.189 0.000 0.825 155 L CB -0.511 41.594 42.059 0.076 0.000 1.129 155 L HN 0.477 nan 8.230 nan 0.000 0.612 156 P HA -0.186 nan 4.420 nan 0.000 0.024 156 P C 0.644 177.997 177.300 0.088 0.000 0.563 156 P CA 1.042 64.212 63.100 0.116 0.000 1.021 156 P CB -0.892 30.852 31.700 0.074 0.000 1.859 157 G N -0.247 108.618 108.800 0.108 0.000 2.527 157 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.219 157 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.219 157 G C 0.356 175.303 174.900 0.079 0.000 1.117 157 G CA 0.663 45.814 45.100 0.084 0.000 0.759 157 G HN 0.457 nan 8.290 nan 0.000 0.556 158 D N -3.732 116.723 120.400 0.093 0.000 4.475 158 D HA 0.245 4.884 4.640 -0.001 0.000 0.289 158 D C 0.777 177.122 176.300 0.075 0.000 2.170 158 D CA 2.075 56.123 54.000 0.080 0.000 1.245 158 D CB -1.062 39.774 40.800 0.060 0.000 0.984 158 D HN 1.263 nan 8.370 nan 0.000 1.179 159 G N -0.725 108.110 108.800 0.060 0.000 2.214 159 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.200 159 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.200 159 G C 0.559 175.482 174.900 0.039 0.000 1.126 159 G CA 0.763 45.889 45.100 0.044 0.000 1.284 159 G HN 0.711 nan 8.290 nan 0.000 0.493 160 N N 1.378 120.093 118.700 0.025 0.000 2.216 160 N HA -0.017 4.722 4.740 -0.001 0.000 0.183 160 N C 1.479 177.027 175.510 0.064 0.000 1.017 160 N CA 2.334 55.401 53.050 0.029 0.000 0.861 160 N CB -0.330 38.155 38.487 -0.004 0.000 0.986 160 N HN 1.852 nan 8.380 nan 0.000 0.428 161 V N 0.324 120.297 119.914 0.098 0.000 5.195 161 V HA -0.193 3.926 4.120 -0.001 0.000 0.361 161 V C 0.579 176.766 176.094 0.154 0.000 0.690 161 V CA 1.290 63.678 62.300 0.145 0.000 1.388 161 V CB -1.733 30.154 31.823 0.108 0.000 1.652 161 V HN 0.472 nan 8.190 nan 0.000 0.461 162 E N 3.763 124.114 120.200 0.251 0.000 2.280 162 E HA 0.155 4.504 4.350 -0.001 0.000 0.197 162 E C 0.949 177.621 176.600 0.120 0.000 0.913 162 E CA -0.085 56.428 56.400 0.189 0.000 0.995 162 E CB 0.302 30.143 29.700 0.235 0.000 0.991 162 E HN 0.735 nan 8.360 nan 0.000 0.484 163 F N 4.145 124.093 119.950 -0.004 0.000 1.966 163 F HA -0.161 4.366 4.527 -0.001 0.000 0.254 163 F C 0.448 176.070 175.800 -0.297 0.000 1.143 163 F CA 0.858 58.632 58.000 -0.377 0.000 0.642 163 F CB -0.521 38.062 39.000 -0.695 0.000 0.689 163 F HN -0.018 nan 8.300 nan 0.000 0.469 164 T N 0.138 114.467 114.554 -0.375 0.000 2.810 164 T HA 0.107 4.456 4.350 -0.001 0.000 0.277 164 T C 0.545 175.023 174.700 -0.370 0.000 0.973 164 T CA -0.713 61.238 62.100 -0.249 0.000 0.949 164 T CB 1.021 69.802 68.868 -0.145 0.000 1.075 164 T HN 0.431 nan 8.240 nan 0.000 0.537 165 Q N 0.721 120.414 119.800 -0.179 0.000 2.368 165 Q HA -0.245 4.094 4.340 -0.001 0.000 0.352 165 Q C -0.965 174.980 176.000 -0.093 0.000 1.301 165 Q CA 1.188 56.925 55.803 -0.110 0.000 1.059 165 Q CB -1.267 27.441 28.738 -0.050 0.000 1.281 165 Q HN 0.810 nan 8.270 nan 0.000 0.406 166 D N -0.721 119.662 120.400 -0.028 0.000 2.550 166 D HA -0.003 4.636 4.640 -0.001 0.000 0.135 166 D C -0.378 175.943 176.300 0.034 0.000 1.072 166 D CA 0.230 54.251 54.000 0.034 0.000 1.405 166 D CB 0.057 40.907 40.800 0.084 0.000 1.961 166 D HN 0.246 nan 8.370 nan 0.000 0.712 167 D N 0.206 120.602 120.400 -0.005 0.000 2.347 167 D HA -0.039 4.601 4.640 -0.001 0.000 0.213 167 D C 1.732 177.996 176.300 -0.060 0.000 0.985 167 D CA 0.794 54.779 54.000 -0.025 0.000 0.879 167 D CB -0.002 40.787 40.800 -0.019 0.000 0.919 167 D HN 0.216 nan 8.370 nan 0.000 0.526 168 S N 0.012 115.676 115.700 -0.061 0.000 2.474 168 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 168 S C 0.958 175.478 174.600 -0.135 0.000 0.997 168 S CA -0.115 58.039 58.200 -0.077 0.000 0.949 168 S CB -0.674 62.495 63.200 -0.052 0.000 0.766 168 S HN 0.095 nan 8.310 nan 0.000 0.517 169 V N 3.027 122.813 119.914 -0.214 0.000 2.397 169 V HA 0.244 4.363 4.120 -0.001 0.000 0.262 169 V C 0.805 176.685 176.094 -0.356 0.000 1.047 169 V CA -0.077 61.983 62.300 -0.401 0.000 1.003 169 V CB 0.730 32.024 31.823 -0.883 0.000 1.037 169 V HN 0.357 nan 8.190 nan 0.000 0.480 170 K N 3.268 123.509 120.400 -0.265 0.000 2.399 170 K HA 0.334 4.654 4.320 -0.001 0.000 0.196 170 K C 0.360 176.845 176.600 -0.193 0.000 1.103 170 K CA 0.286 56.460 56.287 -0.189 0.000 0.986 170 K CB 0.916 33.331 32.500 -0.143 0.000 0.952 170 K HN 0.503 nan 8.250 nan 0.000 0.541 171 K N 0.167 120.419 120.400 -0.246 0.000 2.433 171 K HA 0.435 4.754 4.320 -0.001 0.000 0.252 171 K C -1.202 175.250 176.600 -0.246 0.000 1.015 171 K CA -0.992 55.108 56.287 -0.311 0.000 0.860 171 K CB 2.207 34.486 32.500 -0.369 0.000 1.359 171 K HN -0.145 nan 8.250 nan 0.000 0.452 172 Y N -1.974 118.200 120.300 -0.211 0.000 2.655 172 Y HA 0.603 5.152 4.550 -0.001 0.000 0.336 172 Y C -1.482 174.311 175.900 -0.179 0.000 1.154 172 Y CA -1.559 56.488 58.100 -0.087 0.000 1.055 172 Y CB 0.632 39.262 38.460 0.284 0.000 1.295 172 Y HN 0.319 nan 8.280 nan 0.000 0.465 173 F N 1.646 121.786 119.950 0.317 0.000 2.415 173 F HA 0.784 5.311 4.527 -0.000 0.000 0.348 173 F C 0.295 176.441 175.800 0.577 0.000 1.119 173 F CA -0.678 57.457 58.000 0.224 0.000 1.069 173 F CB 1.786 40.684 39.000 -0.169 0.000 1.124 173 F HN 0.791 nan 8.300 nan 0.000 0.472 174 A N 2.357 125.598 122.820 0.702 0.000 2.304 174 A HA 0.685 5.004 4.320 -0.001 0.000 0.323 174 A C -0.146 177.777 177.584 0.566 0.000 1.195 174 A CA -0.556 51.849 52.037 0.612 0.000 0.826 174 A CB 0.635 19.921 19.000 0.476 0.000 1.184 174 A HN 0.763 nan 8.150 nan 0.000 0.496 175 S N 1.706 117.579 115.700 0.288 0.000 2.707 175 S HA 0.770 5.240 4.470 -0.001 0.000 0.276 175 S C 0.489 175.098 174.600 0.015 0.000 1.179 175 S CA 0.149 58.274 58.200 -0.125 0.000 0.992 175 S CB 1.498 64.430 63.200 -0.447 0.000 1.030 175 S HN 1.056 nan 8.310 nan 0.000 0.554 176 S N -0.966 114.613 115.700 -0.202 0.000 3.206 176 S HA 0.527 4.996 4.470 -0.001 0.000 0.261 176 S C 0.464 174.887 174.600 -0.295 0.000 1.020 176 S CA -0.389 57.654 58.200 -0.261 0.000 1.078 176 S CB -0.282 62.623 63.200 -0.492 0.000 1.301 176 S HN 0.863 nan 8.310 nan 0.000 0.677 177 F N 0.356 120.095 119.950 -0.352 0.000 2.776 177 F HA 0.589 5.116 4.527 -0.000 0.000 0.300 177 F C 0.469 175.975 175.800 -0.490 0.000 1.116 177 F CA -0.314 57.407 58.000 -0.465 0.000 1.375 177 F CB -0.155 38.453 39.000 -0.654 0.000 1.109 177 F HN 0.246 nan 8.300 nan 0.000 0.585 178 E N -0.957 118.863 120.200 -0.633 0.000 2.410 178 E HA 0.200 4.550 4.350 -0.001 0.000 0.269 178 E C -1.452 174.918 176.600 -0.385 0.000 0.937 178 E CA -1.239 54.926 56.400 -0.393 0.000 0.793 178 E CB 1.120 30.669 29.700 -0.252 0.000 1.314 178 E HN 0.152 nan 8.360 nan 0.000 0.447 179 W N 1.052 122.229 121.300 -0.205 0.000 2.385 179 W HA 0.004 4.664 4.660 0.000 0.000 0.336 179 W C -0.262 176.056 176.519 -0.336 0.000 1.351 179 W CA -0.184 57.021 57.345 -0.233 0.000 1.295 179 W CB 0.266 29.634 29.460 -0.155 0.000 1.239 179 W HN 0.212 nan 8.180 nan 0.000 0.565 180 C N 4.918 124.087 119.300 -0.218 0.000 2.351 180 C HA 0.648 5.107 4.460 -0.001 0.000 0.326 180 C C 0.186 175.065 174.990 -0.185 0.000 1.272 180 C CA -1.050 57.593 59.018 -0.625 0.000 1.650 180 C CB 0.515 27.201 27.740 -1.757 0.000 2.257 180 C HN 0.616 nan 8.230 nan 0.000 0.505 181 R N 2.155 122.774 120.500 0.197 0.000 2.837 181 R HA 0.796 5.136 4.340 -0.001 0.000 0.271 181 R C -1.142 175.454 176.300 0.493 0.000 0.993 181 R CA -0.824 55.513 56.100 0.395 0.000 0.931 181 R CB 2.419 32.792 30.300 0.120 0.000 1.206 181 R HN 0.868 nan 8.270 nan 0.000 0.474 182 K N -0.134 120.460 120.400 0.323 0.000 2.575 182 K HA 0.804 5.124 4.320 -0.001 0.000 0.279 182 K C -1.827 174.977 176.600 0.340 0.000 0.969 182 K CA -1.021 55.371 56.287 0.175 0.000 0.868 182 K CB 2.304 34.638 32.500 -0.278 0.000 1.457 182 K HN 0.607 nan 8.250 nan 0.000 0.426 183 A N 1.211 124.277 122.820 0.409 0.000 2.569 183 A HA 0.651 4.971 4.320 -0.001 0.000 0.290 183 A C -1.625 176.136 177.584 0.296 0.000 1.136 183 A CA -0.736 51.531 52.037 0.383 0.000 0.710 183 A CB 2.194 21.299 19.000 0.176 0.000 1.303 183 A HN 0.656 nan 8.150 nan 0.000 0.413 184 Q N -0.143 119.732 119.800 0.126 0.000 2.345 184 Q HA 0.553 4.892 4.340 -0.001 0.000 0.275 184 Q C -1.781 174.204 176.000 -0.026 0.000 1.063 184 Q CA -0.732 55.006 55.803 -0.109 0.000 0.819 184 Q CB 2.825 31.290 28.738 -0.456 0.000 1.356 184 Q HN 0.525 nan 8.270 nan 0.000 0.418 185 V N 3.738 123.628 119.914 -0.040 0.000 2.384 185 V HA 0.462 4.581 4.120 -0.001 0.000 0.287 185 V C -0.287 175.836 176.094 0.048 0.000 1.020 185 V CA -0.493 61.813 62.300 0.011 0.000 0.850 185 V CB 1.305 33.108 31.823 -0.032 0.000 0.987 185 V HN 0.633 nan 8.190 nan 0.000 0.436 186 I N 3.910 124.527 120.570 0.078 0.000 2.331 186 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 186 I C -0.011 176.190 176.117 0.139 0.000 0.998 186 I CA -0.236 61.099 61.300 0.058 0.000 1.267 186 I CB 1.350 39.340 38.000 -0.018 0.000 1.386 186 I HN 0.530 nan 8.210 nan 0.000 0.476 187 D N 7.202 127.665 120.400 0.106 0.000 2.441 187 D HA 0.174 4.813 4.640 -0.001 0.000 0.221 187 D C 0.901 177.117 176.300 -0.139 0.000 1.156 187 D CA -0.051 53.907 54.000 -0.070 0.000 0.896 187 D CB 0.921 41.769 40.800 0.080 0.000 1.028 187 D HN 0.452 nan 8.370 nan 0.000 0.509 188 L N 2.651 123.740 121.223 -0.223 0.000 2.046 188 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 188 L C 2.436 179.321 176.870 0.025 0.000 1.077 188 L CA 1.051 55.856 54.840 -0.058 0.000 0.747 188 L CB -0.193 41.791 42.059 -0.125 0.000 0.896 188 L HN 0.448 nan 8.230 nan 0.000 0.432 189 Q N -0.394 119.345 119.800 -0.101 0.000 2.084 189 Q HA -0.212 4.128 4.340 -0.001 0.000 0.202 189 Q C 2.411 178.402 176.000 -0.016 0.000 0.978 189 Q CA 1.639 57.422 55.803 -0.033 0.000 0.844 189 Q CB -0.245 28.446 28.738 -0.079 0.000 0.898 189 Q HN 0.577 nan 8.270 nan 0.000 0.426 190 A N 1.042 123.838 122.820 -0.041 0.000 2.019 190 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 190 A C 1.608 179.183 177.584 -0.015 0.000 1.164 190 A CA 1.115 53.143 52.037 -0.015 0.000 0.644 190 A CB -0.118 18.881 19.000 -0.001 0.000 0.805 190 A HN 0.193 nan 8.150 nan 0.000 0.449 191 E N -1.125 119.075 120.200 0.000 0.000 2.494 191 E HA 0.183 4.532 4.350 -0.001 0.000 0.193 191 E C 1.163 177.650 176.600 -0.187 0.000 1.074 191 E CA 0.646 57.039 56.400 -0.012 0.000 0.867 191 E CB -0.156 29.619 29.700 0.126 0.000 0.924 191 E HN 0.790 nan 8.360 nan 0.000 0.502 192 G N 1.055 109.746 108.800 -0.182 0.000 2.157 192 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.239 192 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.239 192 G C -0.222 174.336 174.900 -0.570 0.000 0.982 192 G CA -0.282 44.626 45.100 -0.320 0.000 0.650 192 G HN 0.238 nan 8.290 nan 0.000 0.527 193 Y N 1.107 121.309 120.300 -0.164 0.000 2.600 193 Y HA 0.438 4.987 4.550 -0.002 0.000 0.351 193 Y C 0.876 176.756 175.900 -0.033 0.000 1.042 193 Y CA -1.384 56.597 58.100 -0.199 0.000 1.333 193 Y CB 0.018 38.395 38.460 -0.137 0.000 1.172 193 Y HN 0.199 nan 8.280 nan 0.000 0.517 194 W N 3.877 125.191 121.300 0.024 0.000 2.314 194 W HA -0.061 4.597 4.660 -0.003 0.000 0.339 194 W C 1.514 178.048 176.519 0.025 0.000 1.293 194 W CA -0.528 56.818 57.345 0.002 0.000 1.288 194 W CB 0.242 29.695 29.460 -0.012 0.000 1.186 194 W HN 0.729 nan 8.180 nan 0.000 0.566 195 E N 0.859 121.196 120.200 0.228 0.000 2.086 195 E HA -0.328 4.021 4.350 -0.001 0.000 0.200 195 E C 1.156 177.841 176.600 0.142 0.000 1.012 195 E CA 2.219 58.698 56.400 0.131 0.000 0.812 195 E CB -0.166 29.576 29.700 0.070 0.000 0.743 195 E HN 0.466 nan 8.360 nan 0.000 0.453 196 E N 0.803 121.099 120.200 0.160 0.000 2.051 196 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 196 E C 1.985 178.688 176.600 0.172 0.000 0.991 196 E CA 1.158 57.640 56.400 0.136 0.000 0.799 196 E CB -0.316 29.448 29.700 0.107 0.000 0.748 196 E HN 0.275 nan 8.360 nan 0.000 0.449 197 L N 0.435 121.814 121.223 0.259 0.000 2.012 197 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 197 L C 1.948 178.909 176.870 0.152 0.000 1.073 197 L CA 1.660 56.628 54.840 0.212 0.000 0.748 197 L CB -0.375 41.812 42.059 0.212 0.000 0.891 197 L HN 0.155 nan 8.230 nan 0.000 0.431 198 L N -0.690 120.631 121.223 0.163 0.000 2.083 198 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 198 L C 2.193 179.152 176.870 0.147 0.000 1.083 198 L CA 1.250 56.189 54.840 0.164 0.000 0.752 198 L CB -0.797 41.344 42.059 0.136 0.000 0.899 198 L HN 0.317 nan 8.230 nan 0.000 0.433 199 D N -0.846 119.620 120.400 0.111 0.000 2.103 199 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 199 D C 2.243 178.569 176.300 0.043 0.000 0.978 199 D CA 2.043 56.090 54.000 0.080 0.000 0.829 199 D CB -0.030 40.811 40.800 0.069 0.000 0.981 199 D HN 0.384 nan 8.370 nan 0.000 0.464 200 T N -3.545 111.038 114.554 0.048 0.000 3.042 200 T HA 0.062 4.412 4.350 -0.001 0.000 0.245 200 T C 1.964 176.670 174.700 0.009 0.000 1.029 200 T CA 0.588 62.704 62.100 0.027 0.000 1.120 200 T CB -0.216 68.678 68.868 0.042 0.000 0.917 200 T HN -0.139 nan 8.240 nan 0.000 0.467 201 T N 1.752 116.324 114.554 0.030 0.000 2.896 201 T HA 0.080 4.429 4.350 -0.001 0.000 0.263 201 T C 0.407 175.074 174.700 -0.055 0.000 1.050 201 T CA 0.581 62.691 62.100 0.017 0.000 1.140 201 T CB -0.461 68.444 68.868 0.061 0.000 0.877 201 T HN 0.571 nan 8.240 nan 0.000 0.457 202 Q N 1.008 120.760 119.800 -0.079 0.000 2.447 202 Q HA -0.121 4.219 4.340 -0.001 0.000 0.348 202 Q C -2.580 173.349 176.000 -0.118 0.000 1.421 202 Q CA -0.305 55.322 55.803 -0.294 0.000 0.978 202 Q CB -1.203 27.051 28.738 -0.807 0.000 1.191 202 Q HN 0.414 nan 8.270 nan 0.000 0.371 203 P HA 0.084 nan 4.420 nan 0.000 0.269 203 P C -0.225 177.173 177.300 0.162 0.000 1.215 203 P CA 0.200 63.346 63.100 0.077 0.000 0.780 203 P CB 0.616 32.342 31.700 0.044 0.000 0.898 204 A N 3.430 126.316 122.820 0.109 0.000 2.548 204 A HA 0.146 4.465 4.320 -0.001 0.000 0.247 204 A C 0.499 178.146 177.584 0.104 0.000 1.067 204 A CA 0.139 52.255 52.037 0.133 0.000 0.757 204 A CB -0.979 18.066 19.000 0.074 0.000 0.996 204 A HN 0.463 nan 8.150 nan 0.000 0.504 205 I N 3.832 124.483 120.570 0.135 0.000 2.328 205 I HA 0.246 4.415 4.170 -0.001 0.000 0.287 205 I C -0.580 175.558 176.117 0.036 0.000 1.012 205 I CA -0.487 60.830 61.300 0.029 0.000 1.195 205 I CB 1.537 39.488 38.000 -0.082 0.000 1.350 205 I HN 0.297 nan 8.210 nan 0.000 0.464 206 V N 7.543 127.362 119.914 -0.158 0.000 2.398 206 V HA 0.417 4.537 4.120 -0.001 0.000 0.286 206 V C 0.019 175.838 176.094 -0.458 0.000 1.026 206 V CA -0.621 61.469 62.300 -0.350 0.000 0.868 206 V CB 1.894 33.422 31.823 -0.492 0.000 0.982 206 V HN 0.374 nan 8.190 nan 0.000 0.443 207 V N 5.522 125.275 119.914 -0.267 0.000 2.540 207 V HA 0.591 4.710 4.120 -0.001 0.000 0.302 207 V C -0.182 175.838 176.094 -0.123 0.000 1.035 207 V CA -0.842 61.389 62.300 -0.116 0.000 0.873 207 V CB 1.902 33.838 31.823 0.188 0.000 0.992 207 V HN 0.877 nan 8.190 nan 0.000 0.428 208 K N 2.512 122.869 120.400 -0.072 0.000 2.435 208 K HA 0.764 5.083 4.320 -0.001 0.000 0.251 208 K C -1.611 175.119 176.600 0.217 0.000 0.954 208 K CA -0.889 55.391 56.287 -0.013 0.000 0.820 208 K CB 2.622 35.053 32.500 -0.115 0.000 1.292 208 K HN 0.687 nan 8.250 nan 0.000 0.436 209 D N 0.178 120.701 120.400 0.205 0.000 2.655 209 D HA 0.457 5.096 4.640 -0.001 0.000 0.229 209 D C -1.806 174.633 176.300 0.233 0.000 1.229 209 D CA -0.400 53.864 54.000 0.440 0.000 0.807 209 D CB 1.074 42.300 40.800 0.710 0.000 1.514 209 D HN 0.292 nan 8.370 nan 0.000 0.444 210 W N 2.350 123.919 121.300 0.448 0.000 2.702 210 W HA 0.552 5.211 4.660 -0.002 0.000 0.331 210 W C -0.748 176.113 176.519 0.569 0.000 1.049 210 W CA -0.685 56.904 57.345 0.406 0.000 1.230 210 W CB 1.312 31.038 29.460 0.444 0.000 1.408 210 W HN 0.260 nan 8.180 nan 0.000 0.492 211 Y N 0.455 121.075 120.300 0.532 0.000 2.581 211 Y HA 0.865 5.415 4.550 -0.001 0.000 0.345 211 Y C -0.326 175.631 175.900 0.095 0.000 1.036 211 Y CA -1.448 56.821 58.100 0.281 0.000 1.042 211 Y CB 1.694 39.963 38.460 -0.319 0.000 1.289 211 Y HN 0.362 nan 8.280 nan 0.000 0.471 212 S N 0.554 116.165 115.700 -0.149 0.000 2.672 212 S HA 0.966 5.435 4.470 -0.001 0.000 0.271 212 S C -0.801 173.619 174.600 -0.300 0.000 1.171 212 S CA -0.345 57.550 58.200 -0.509 0.000 0.817 212 S CB 1.433 63.737 63.200 -1.493 0.000 1.150 212 S HN 1.668 nan 8.310 nan 0.000 0.478 213 G N -0.277 108.354 108.800 -0.281 0.000 2.866 213 G HA2 0.677 4.637 3.960 -0.001 0.000 0.289 213 G HA3 0.677 4.637 3.960 -0.001 0.000 0.289 213 G C -1.387 173.422 174.900 -0.152 0.000 1.396 213 G CA -1.139 43.874 45.100 -0.146 0.000 0.848 213 G HN 0.775 nan 8.290 nan 0.000 0.515 214 R N -1.012 119.462 120.500 -0.043 0.000 2.577 214 R HA 0.386 4.725 4.340 -0.001 0.000 0.269 214 R C 1.450 177.764 176.300 0.024 0.000 1.084 214 R CA 0.257 56.363 56.100 0.010 0.000 1.163 214 R CB 0.774 31.149 30.300 0.125 0.000 1.100 214 R HN 0.631 nan 8.270 nan 0.000 0.547 215 T N -3.111 111.469 114.554 0.042 0.000 3.100 215 T HA -0.052 4.297 4.350 -0.001 0.000 0.253 215 T C 0.789 175.537 174.700 0.079 0.000 1.118 215 T CA 0.524 62.650 62.100 0.042 0.000 1.058 215 T CB -0.056 68.832 68.868 0.034 0.000 0.953 215 T HN 0.668 nan 8.240 nan 0.000 0.515 216 D N 1.290 121.778 120.400 0.147 0.000 2.369 216 D HA 0.453 5.093 4.640 -0.001 0.000 0.211 216 D C 0.337 176.748 176.300 0.184 0.000 1.077 216 D CA -0.328 53.795 54.000 0.205 0.000 0.842 216 D CB 0.070 41.051 40.800 0.302 0.000 0.947 216 D HN 0.573 nan 8.370 nan 0.000 0.509 217 A N -0.316 122.552 122.820 0.081 0.000 2.577 217 A HA 0.639 4.958 4.320 -0.001 0.000 0.297 217 A C 0.114 177.642 177.584 -0.093 0.000 1.060 217 A CA -0.488 51.465 52.037 -0.140 0.000 0.697 217 A CB 1.076 19.926 19.000 -0.249 0.000 1.281 217 A HN 0.159 nan 8.150 nan 0.000 0.402 218 G N 0.644 109.347 108.800 -0.162 0.000 2.572 218 G HA2 0.615 4.575 3.960 -0.001 0.000 0.261 218 G HA3 0.615 4.575 3.960 -0.001 0.000 0.261 218 G C 0.183 175.019 174.900 -0.107 0.000 1.197 218 G CA 0.539 45.575 45.100 -0.106 0.000 0.870 218 G HN 1.989 nan 8.290 nan 0.000 0.548 219 S N -0.940 114.721 115.700 -0.064 0.000 2.625 219 S HA 0.745 5.214 4.470 -0.001 0.000 0.271 219 S C -1.082 173.492 174.600 -0.043 0.000 1.161 219 S CA -0.937 57.220 58.200 -0.071 0.000 0.820 219 S CB 1.573 64.754 63.200 -0.031 0.000 1.137 219 S HN 0.556 nan 8.310 nan 0.000 0.470 220 L N 1.157 122.331 121.223 -0.082 0.000 2.370 220 L HA 0.715 5.054 4.340 -0.001 0.000 0.266 220 L C -1.419 175.494 176.870 0.073 0.000 1.002 220 L CA -0.822 54.003 54.840 -0.025 0.000 0.818 220 L CB 2.026 44.021 42.059 -0.107 0.000 1.325 220 L HN 0.884 nan 8.230 nan 0.000 0.418 221 Y N 1.255 121.546 120.300 -0.015 0.000 2.545 221 Y HA 0.638 5.188 4.550 -0.000 0.000 0.348 221 Y C -1.112 174.801 175.900 0.023 0.000 1.002 221 Y CA -0.591 57.489 58.100 -0.034 0.000 1.039 221 Y CB 2.117 40.321 38.460 -0.427 0.000 1.271 221 Y HN 0.650 nan 8.280 nan 0.000 0.467 222 E N 4.908 124.628 120.200 -0.800 0.000 2.321 222 E HA 0.524 4.873 4.350 -0.001 0.000 0.278 222 E C -2.578 173.482 176.600 -0.900 0.000 0.902 222 E CA -0.905 55.071 56.400 -0.706 0.000 0.758 222 E CB 2.059 31.493 29.700 -0.444 0.000 1.213 222 E HN 0.675 nan 8.360 nan 0.000 0.426 223 L N 2.807 123.667 121.223 -0.605 0.000 2.385 223 L HA 0.664 5.004 4.340 -0.001 0.000 0.273 223 L C -1.513 175.168 176.870 -0.315 0.000 0.990 223 L CA 0.017 54.625 54.840 -0.387 0.000 0.821 223 L CB 2.366 44.365 42.059 -0.100 0.000 1.279 223 L HN 0.582 nan 8.230 nan 0.000 0.412 224 T N 4.252 118.630 114.554 -0.294 0.000 2.881 224 T HA 0.661 5.011 4.350 -0.001 0.000 0.291 224 T C -1.137 173.476 174.700 -0.146 0.000 0.990 224 T CA -0.421 61.549 62.100 -0.217 0.000 0.976 224 T CB 1.494 70.238 68.868 -0.208 0.000 0.970 224 T HN 0.341 nan 8.240 nan 0.000 0.438 225 V N 4.190 124.116 119.914 0.020 0.000 2.540 225 V HA 0.619 4.739 4.120 -0.001 0.000 0.302 225 V C -0.131 176.083 176.094 0.201 0.000 1.035 225 V CA -0.943 61.440 62.300 0.138 0.000 0.873 225 V CB 1.966 33.987 31.823 0.329 0.000 0.992 225 V HN 0.715 nan 8.190 nan 0.000 0.428 226 R N 3.897 124.422 120.500 0.042 0.000 2.686 226 R HA 0.706 5.045 4.340 -0.001 0.000 0.286 226 R C -1.416 174.754 176.300 -0.217 0.000 0.969 226 R CA -0.815 55.254 56.100 -0.052 0.000 0.898 226 R CB 2.355 32.633 30.300 -0.037 0.000 1.183 226 R HN 0.570 nan 8.270 nan 0.000 0.456 227 L N 4.537 125.547 121.223 -0.356 0.000 2.264 227 L HA 0.479 4.819 4.340 -0.001 0.000 0.289 227 L C -0.515 176.256 176.870 -0.165 0.000 1.044 227 L CA -0.536 54.076 54.840 -0.380 0.000 0.807 227 L CB 0.757 42.441 42.059 -0.625 0.000 1.192 227 L HN 0.368 nan 8.230 nan 0.000 0.425 228 L N 2.262 123.446 121.223 -0.064 0.000 2.334 228 L HA 0.479 4.819 4.340 -0.001 0.000 0.273 228 L C 0.637 177.561 176.870 0.091 0.000 1.013 228 L CA -0.549 54.306 54.840 0.026 0.000 0.816 228 L CB 2.162 44.255 42.059 0.057 0.000 1.278 228 L HN 0.705 nan 8.230 nan 0.000 0.431 229 S N 0.027 115.777 115.700 0.083 0.000 2.626 229 S HA 0.011 4.480 4.470 -0.001 0.000 0.257 229 S C 0.944 175.677 174.600 0.222 0.000 1.288 229 S CA -0.155 58.111 58.200 0.110 0.000 0.980 229 S CB 0.962 64.205 63.200 0.070 0.000 0.975 229 S HN 0.719 nan 8.310 nan 0.000 0.577 230 E N 0.854 121.174 120.200 0.201 0.000 2.171 230 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 230 E C 0.714 177.425 176.600 0.185 0.000 0.997 230 E CA 1.901 58.472 56.400 0.286 0.000 0.810 230 E CB -0.559 29.237 29.700 0.161 0.000 0.738 230 E HN 0.792 nan 8.360 nan 0.000 0.467 231 N N -0.058 118.698 118.700 0.093 0.000 2.321 231 N HA 0.132 4.871 4.740 -0.001 0.000 0.242 231 N C -0.882 174.625 175.510 -0.005 0.000 1.141 231 N CA 0.295 53.363 53.050 0.029 0.000 0.864 231 N CB 0.531 39.034 38.487 0.026 0.000 1.100 231 N HN 0.113 nan 8.380 nan 0.000 0.510 232 E N -0.497 119.694 120.200 -0.015 0.000 3.286 232 E HA -0.187 4.162 4.350 -0.001 0.000 0.292 232 E C -1.152 175.436 176.600 -0.020 0.000 0.928 232 E CA 0.487 56.859 56.400 -0.047 0.000 0.982 232 E CB -1.045 28.601 29.700 -0.089 0.000 1.500 232 E HN 0.504 nan 8.360 nan 0.000 0.441 233 D N 0.951 121.354 120.400 0.005 0.000 2.424 233 D HA 0.089 4.729 4.640 -0.001 0.000 0.244 233 D C 0.296 176.597 176.300 0.002 0.000 1.134 233 D CA 0.146 54.149 54.000 0.005 0.000 0.881 233 D CB 1.235 42.045 40.800 0.017 0.000 1.191 233 D HN -0.138 nan 8.370 nan 0.000 0.445 234 V N 4.246 124.157 119.914 -0.004 0.000 2.352 234 V HA 0.009 4.128 4.120 -0.001 0.000 0.253 234 V C 1.553 177.650 176.094 0.005 0.000 1.083 234 V CA -0.074 62.221 62.300 -0.009 0.000 0.993 234 V CB 0.134 31.949 31.823 -0.013 0.000 1.111 234 V HN 0.427 nan 8.190 nan 0.000 0.490 235 L N 3.315 124.537 121.223 -0.001 0.000 2.249 235 L HA 0.402 4.741 4.340 -0.001 0.000 0.207 235 L C 1.083 177.982 176.870 0.047 0.000 1.090 235 L CA 0.949 55.803 54.840 0.024 0.000 0.802 235 L CB -0.099 41.975 42.059 0.026 0.000 0.947 235 L HN 0.698 nan 8.230 nan 0.000 0.453 236 A N -0.031 122.795 122.820 0.011 0.000 2.587 236 A HA 0.693 5.012 4.320 -0.001 0.000 0.293 236 A C -1.237 176.425 177.584 0.131 0.000 1.087 236 A CA -0.354 51.746 52.037 0.105 0.000 0.692 236 A CB 2.208 21.280 19.000 0.121 0.000 1.291 236 A HN 0.069 nan 8.150 nan 0.000 0.407 237 E N 0.300 120.685 120.200 0.309 0.000 2.321 237 E HA 0.526 4.876 4.350 -0.001 0.000 0.281 237 E C -2.262 174.517 176.600 0.298 0.000 0.910 237 E CA -0.437 56.122 56.400 0.266 0.000 0.770 237 E CB 1.558 31.306 29.700 0.081 0.000 1.225 237 E HN 0.659 nan 8.360 nan 0.000 0.417 238 F N 3.443 123.445 119.950 0.086 0.000 2.507 238 F HA 0.803 5.329 4.527 -0.002 0.000 0.325 238 F C -1.431 174.266 175.800 -0.172 0.000 1.116 238 F CA -0.416 57.423 58.000 -0.269 0.000 0.930 238 F CB 1.757 40.328 39.000 -0.716 0.000 1.146 238 F HN 0.495 nan 8.300 nan 0.000 0.447 239 A N 3.397 125.581 122.820 -1.060 0.000 2.408 239 A HA 0.469 4.788 4.320 -0.001 0.000 0.295 239 A C 0.283 177.339 177.584 -0.881 0.000 1.040 239 A CA 0.017 51.593 52.037 -0.769 0.000 0.707 239 A CB 0.902 19.663 19.000 -0.399 0.000 1.235 239 A HN 0.923 nan 8.150 nan 0.000 0.418 240 T N -0.211 113.949 114.554 -0.657 0.000 3.043 240 T HA 0.434 4.783 4.350 -0.001 0.000 0.263 240 T C 1.348 175.901 174.700 -0.245 0.000 1.094 240 T CA 1.268 63.129 62.100 -0.398 0.000 1.127 240 T CB -0.588 68.190 68.868 -0.150 0.000 0.905 240 T HN 2.631 nan 8.240 nan 0.000 0.490 241 G N 1.311 109.959 108.800 -0.255 0.000 2.697 241 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.240 241 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.240 241 G C -0.956 173.869 174.900 -0.125 0.000 1.346 241 G CA -0.479 44.515 45.100 -0.176 0.000 0.887 241 G HN 0.692 nan 8.290 nan 0.000 0.569 242 Q N -0.838 118.932 119.800 -0.049 0.000 2.288 242 Q HA 0.564 4.903 4.340 -0.001 0.000 0.258 242 Q C 0.137 176.166 176.000 0.047 0.000 0.957 242 Q CA -0.195 55.635 55.803 0.045 0.000 0.919 242 Q CB 1.728 30.540 28.738 0.123 0.000 1.185 242 Q HN 0.664 nan 8.270 nan 0.000 0.408 243 V N 1.930 121.888 119.914 0.074 0.000 2.448 243 V HA 0.601 4.720 4.120 -0.001 0.000 0.295 243 V C -0.226 175.922 176.094 0.090 0.000 1.025 243 V CA -1.253 61.096 62.300 0.081 0.000 0.859 243 V CB 1.717 33.600 31.823 0.100 0.000 0.988 243 V HN 0.877 nan 8.190 nan 0.000 0.431 244 A N 5.172 128.041 122.820 0.081 0.000 2.537 244 A HA 0.400 4.719 4.320 -0.001 0.000 0.260 244 A C 0.136 177.801 177.584 0.135 0.000 1.082 244 A CA 0.104 52.187 52.037 0.078 0.000 0.765 244 A CB -0.197 18.834 19.000 0.052 0.000 1.019 244 A HN 0.723 nan 8.150 nan 0.000 0.507 245 V N 5.610 125.605 119.914 0.135 0.000 2.715 245 V HA 0.141 4.260 4.120 -0.001 0.000 0.299 245 V C -1.821 174.334 176.094 0.101 0.000 1.054 245 V CA -0.991 61.433 62.300 0.207 0.000 1.077 245 V CB 0.741 32.660 31.823 0.160 0.000 0.972 245 V HN 0.793 nan 8.190 nan 0.000 0.484 246 P HA 0.092 nan 4.420 nan 0.000 0.263 246 P C 0.615 177.907 177.300 -0.013 0.000 1.195 246 P CA 0.133 63.238 63.100 0.009 0.000 0.762 246 P CB 0.409 32.091 31.700 -0.031 0.000 0.799 247 E N 1.947 122.143 120.200 -0.007 0.000 2.204 247 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 247 E C 1.029 177.618 176.600 -0.017 0.000 0.990 247 E CA 1.224 57.617 56.400 -0.012 0.000 0.821 247 E CB -0.102 29.594 29.700 -0.007 0.000 0.750 247 E HN 0.627 nan 8.360 nan 0.000 0.477 248 D N -0.586 119.801 120.400 -0.021 0.000 2.349 248 D HA -0.016 4.624 4.640 -0.001 0.000 0.224 248 D C 1.290 177.565 176.300 -0.042 0.000 1.029 248 D CA 0.808 54.795 54.000 -0.020 0.000 0.879 248 D CB 0.089 40.883 40.800 -0.010 0.000 0.906 248 D HN 0.201 nan 8.370 nan 0.000 0.528 249 G N 0.198 108.950 108.800 -0.081 0.000 2.179 249 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 249 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 249 G C 0.374 175.139 174.900 -0.225 0.000 0.977 249 G CA 0.496 45.505 45.100 -0.152 0.000 0.641 249 G HN 0.852 nan 8.290 nan 0.000 0.533 250 S N -0.689 114.925 115.700 -0.145 0.000 2.592 250 S HA 0.526 4.996 4.470 -0.001 0.000 0.271 250 S C 0.094 174.600 174.600 -0.157 0.000 1.326 250 S CA -0.449 57.691 58.200 -0.099 0.000 1.024 250 S CB 0.894 64.089 63.200 -0.008 0.000 0.921 250 S HN 0.417 nan 8.310 nan 0.000 0.527 251 W N 1.938 123.244 121.300 0.012 0.000 2.287 251 W HA 0.520 5.179 4.660 -0.002 0.000 0.313 251 W C 0.248 176.796 176.519 0.049 0.000 1.267 251 W CA -0.581 56.805 57.345 0.068 0.000 1.201 251 W CB 0.890 30.419 29.460 0.116 0.000 1.196 251 W HN 0.602 nan 8.180 nan 0.000 0.536 252 M N 3.444 123.053 119.600 0.015 0.000 2.311 252 M HA 0.281 4.761 4.480 -0.001 0.000 0.325 252 M C -0.638 175.308 176.300 -0.590 0.000 1.061 252 M CA -0.583 54.493 55.300 -0.373 0.000 0.957 252 M CB 1.457 33.568 32.600 -0.815 0.000 1.646 252 M HN 0.432 nan 8.290 nan 0.000 0.434 253 E N 3.367 123.058 120.200 -0.848 0.000 2.266 253 E HA 0.492 4.841 4.350 -0.001 0.000 0.277 253 E C -1.610 174.706 176.600 -0.473 0.000 1.018 253 E CA -0.632 55.062 56.400 -1.176 0.000 0.840 253 E CB 1.248 29.928 29.700 -1.701 0.000 1.082 253 E HN 0.746 nan 8.360 nan 0.000 0.395 254 I N 2.559 122.980 120.570 -0.249 0.000 2.474 254 I HA 0.359 4.529 4.170 -0.001 0.000 0.294 254 I C -1.265 174.807 176.117 -0.075 0.000 1.005 254 I CA -0.162 61.138 61.300 -0.001 0.000 1.113 254 I CB 1.935 40.107 38.000 0.288 0.000 1.289 254 I HN 0.330 nan 8.210 nan 0.000 0.436 255 S N 5.365 121.000 115.700 -0.108 0.000 2.547 255 S HA 0.646 5.116 4.470 -0.001 0.000 0.281 255 S C -1.659 172.762 174.600 -0.298 0.000 1.118 255 S CA -0.366 57.724 58.200 -0.184 0.000 0.947 255 S CB 0.452 63.546 63.200 -0.177 0.000 1.053 255 S HN 0.805 nan 8.310 nan 0.000 0.482 256 H N 1.350 120.089 119.070 -0.551 0.000 2.771 256 H HA 0.619 5.174 4.556 -0.001 0.000 0.361 256 H C -1.144 173.842 175.328 -0.569 0.000 1.108 256 H CA -0.142 55.418 56.048 -0.812 0.000 1.201 256 H CB 1.958 30.721 29.762 -1.666 0.000 1.681 256 H HN 0.495 nan 8.280 nan 0.000 0.534 257 T N 5.904 119.778 114.554 -1.135 0.000 2.791 257 T HA 0.285 4.634 4.350 -0.001 0.000 0.288 257 T C -0.746 173.486 174.700 -0.780 0.000 0.999 257 T CA -0.440 61.251 62.100 -0.682 0.000 0.952 257 T CB -0.205 68.455 68.868 -0.347 0.000 0.938 257 T HN 0.303 nan 8.240 nan 0.000 0.444 258 F N 4.886 124.660 119.950 -0.293 0.000 2.445 258 F HA 0.517 5.045 4.527 0.001 0.000 0.359 258 F C 0.741 176.654 175.800 0.189 0.000 1.101 258 F CA -0.863 57.138 58.000 0.002 0.000 1.177 258 F CB 0.252 39.271 39.000 0.032 0.000 1.110 258 F HN 0.445 nan 8.300 nan 0.000 0.522 259 I N -1.380 119.392 120.570 0.336 0.000 3.145 259 I HA 0.552 4.722 4.170 -0.001 0.000 0.313 259 I C -0.523 175.652 176.117 0.096 0.000 1.122 259 I CA -1.122 60.294 61.300 0.193 0.000 0.987 259 I CB 2.062 40.095 38.000 0.054 0.000 1.236 259 I HN 0.359 nan 8.210 nan 0.000 0.453 260 D N 1.792 122.094 120.400 -0.164 0.000 2.751 260 D HA -0.252 4.387 4.640 -0.001 0.000 0.233 260 D C 0.221 176.488 176.300 -0.054 0.000 1.149 260 D CA 1.613 55.531 54.000 -0.137 0.000 0.682 260 D CB -1.195 39.591 40.800 -0.022 0.000 1.068 260 D HN 0.824 nan 8.370 nan 0.000 0.429 261 Y N -1.039 119.310 120.300 0.083 0.000 2.490 261 Y HA 0.407 4.957 4.550 -0.001 0.000 0.281 261 Y C 1.567 177.497 175.900 0.050 0.000 1.174 261 Y CA -0.025 58.126 58.100 0.085 0.000 1.295 261 Y CB 0.017 38.527 38.460 0.082 0.000 1.062 261 Y HN 0.229 nan 8.280 nan 0.000 0.522 262 G N 0.982 109.787 108.800 0.008 0.000 2.795 262 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.664 262 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.664 262 G C -2.913 172.047 174.900 0.100 0.000 1.381 262 G CA -0.842 44.286 45.100 0.046 0.000 0.853 262 G HN 0.245 nan 8.290 nan 0.000 0.545 263 P HA 0.466 nan 4.420 nan 0.000 0.274 263 P C 1.018 178.377 177.300 0.099 0.000 1.246 263 P CA 1.496 64.647 63.100 0.084 0.000 0.795 263 P CB 0.942 32.674 31.700 0.053 0.000 1.006 264 G N -0.767 108.087 108.800 0.090 0.000 2.176 264 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.232 264 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.232 264 G C -0.053 174.881 174.900 0.057 0.000 0.986 264 G CA -0.124 45.017 45.100 0.068 0.000 0.643 264 G HN 0.522 nan 8.290 nan 0.000 0.522 265 V N 1.652 121.606 119.914 0.066 0.000 2.529 265 V HA 0.354 4.473 4.120 -0.001 0.000 0.292 265 V C 1.461 177.519 176.094 -0.060 0.000 1.028 265 V CA 0.590 62.879 62.300 -0.019 0.000 1.074 265 V CB 1.245 33.000 31.823 -0.113 0.000 0.958 265 V HN 0.398 nan 8.190 nan 0.000 0.481 266 R N 2.918 123.359 120.500 -0.099 0.000 2.492 266 R HA 0.316 4.655 4.340 -0.001 0.000 0.219 266 R C -0.424 175.523 176.300 -0.588 0.000 0.886 266 R CA 0.373 56.286 56.100 -0.311 0.000 1.003 266 R CB 0.562 30.671 30.300 -0.318 0.000 1.345 266 R HN 0.562 nan 8.270 nan 0.000 0.631 267 F N -0.033 119.867 119.950 -0.084 0.000 2.577 267 F HA 0.500 5.028 4.527 0.002 0.000 0.318 267 F C -0.087 175.627 175.800 -0.143 0.000 1.065 267 F CA -1.212 56.734 58.000 -0.090 0.000 0.929 267 F CB 2.117 41.078 39.000 -0.065 0.000 1.237 267 F HN -0.456 nan 8.300 nan 0.000 0.468 268 V N 2.489 122.436 119.914 0.055 0.000 2.384 268 V HA 0.476 4.595 4.120 -0.001 0.000 0.287 268 V C -0.374 175.745 176.094 0.041 0.000 1.020 268 V CA -0.874 61.405 62.300 -0.034 0.000 0.850 268 V CB 1.550 33.327 31.823 -0.077 0.000 0.987 268 V HN 0.685 nan 8.190 nan 0.000 0.436 269 R N 4.477 124.993 120.500 0.027 0.000 2.229 269 R HA 0.464 4.803 4.340 -0.001 0.000 0.332 269 R C -1.464 174.903 176.300 0.111 0.000 0.989 269 R CA -0.465 55.666 56.100 0.053 0.000 0.842 269 R CB 0.795 31.098 30.300 0.005 0.000 1.119 269 R HN 0.634 nan 8.270 nan 0.000 0.456 270 F N 3.748 123.687 119.950 -0.018 0.000 2.411 270 F HA 0.352 4.878 4.527 -0.003 0.000 0.352 270 F C -0.739 175.077 175.800 0.026 0.000 1.123 270 F CA -0.391 57.613 58.000 0.006 0.000 1.044 270 F CB 1.242 40.226 39.000 -0.025 0.000 1.135 270 F HN 0.547 nan 8.300 nan 0.000 0.461 271 E N 6.486 126.515 120.200 -0.285 0.000 2.256 271 E HA 0.350 4.699 4.350 -0.001 0.000 0.268 271 E C -1.584 174.873 176.600 -0.239 0.000 0.877 271 E CA -0.644 55.688 56.400 -0.114 0.000 0.757 271 E CB 1.555 31.217 29.700 -0.063 0.000 1.183 271 E HN 0.940 nan 8.360 nan 0.000 0.418 272 H N 0.857 119.850 119.070 -0.129 0.000 2.960 272 H HA 0.899 5.454 4.556 -0.001 0.000 0.338 272 H C -0.529 174.815 175.328 0.026 0.000 1.261 272 H CA -1.376 54.570 56.048 -0.169 0.000 1.136 272 H CB 2.255 31.965 29.762 -0.087 0.000 1.875 272 H HN 0.606 nan 8.280 nan 0.000 0.550 273 G N -1.166 107.650 108.800 0.027 0.000 2.523 273 G HA2 0.541 4.501 3.960 -0.001 0.000 0.291 273 G HA3 0.541 4.501 3.960 -0.001 0.000 0.291 273 G C -1.455 173.630 174.900 0.308 0.000 1.450 273 G CA -0.423 44.809 45.100 0.221 0.000 0.790 273 G HN 0.924 nan 8.290 nan 0.000 0.496 274 G N -1.128 107.857 108.800 0.309 0.000 2.692 274 G HA2 0.809 4.768 3.960 -0.001 0.000 0.291 274 G HA3 0.809 4.768 3.960 -0.001 0.000 0.291 274 G C -1.067 173.621 174.900 -0.353 0.000 1.423 274 G CA -0.033 45.127 45.100 0.100 0.000 0.843 274 G HN 1.139 nan 8.290 nan 0.000 0.486 275 Q N -0.550 118.875 119.800 -0.625 0.000 2.534 275 Q HA 0.574 4.913 4.340 -0.001 0.000 0.290 275 Q C -1.447 174.318 176.000 -0.393 0.000 0.991 275 Q CA -0.999 54.418 55.803 -0.643 0.000 0.783 275 Q CB 1.934 30.001 28.738 -1.120 0.000 1.470 275 Q HN 0.573 nan 8.270 nan 0.000 0.406 276 D N 0.168 120.405 120.400 -0.272 0.000 2.398 276 D HA 0.207 4.846 4.640 -0.001 0.000 0.247 276 D C -0.168 175.993 176.300 -0.232 0.000 1.227 276 D CA -0.485 53.406 54.000 -0.182 0.000 0.980 276 D CB 1.012 41.761 40.800 -0.085 0.000 1.106 276 D HN 0.458 nan 8.370 nan 0.000 0.493 277 S N -1.267 114.291 115.700 -0.237 0.000 2.554 277 S HA 0.115 4.585 4.470 -0.001 0.000 0.226 277 S C 1.260 175.685 174.600 -0.291 0.000 0.980 277 S CA 0.060 58.125 58.200 -0.225 0.000 0.939 277 S CB 0.030 63.119 63.200 -0.186 0.000 0.832 277 S HN 0.511 nan 8.310 nan 0.000 0.486 278 V N -3.228 116.420 119.914 -0.444 0.000 3.612 278 V HA 0.428 4.548 4.120 -0.001 0.000 0.268 278 V C 0.367 176.190 176.094 -0.451 0.000 1.365 278 V CA -0.411 61.457 62.300 -0.719 0.000 1.044 278 V CB -1.188 29.590 31.823 -1.741 0.000 0.820 278 V HN 0.352 nan 8.190 nan 0.000 0.444 279 Y N 0.569 120.664 120.300 -0.341 0.000 3.057 279 Y HA -0.195 4.354 4.550 -0.001 0.000 0.192 279 Y C -0.667 175.194 175.900 -0.066 0.000 1.448 279 Y CA 0.160 58.184 58.100 -0.126 0.000 1.065 279 Y CB -1.410 36.992 38.460 -0.097 0.000 1.369 279 Y HN 0.526 nan 8.280 nan 0.000 0.460 280 W N 3.496 124.629 121.300 -0.279 0.000 2.573 280 W HA 0.464 5.123 4.660 -0.001 0.000 0.326 280 W C 0.178 176.521 176.519 -0.292 0.000 1.049 280 W CA -1.987 55.144 57.345 -0.356 0.000 1.220 280 W CB 1.055 30.183 29.460 -0.555 0.000 1.373 280 W HN 0.157 nan 8.180 nan 0.000 0.507 281 K N 1.962 122.244 120.400 -0.196 0.000 2.524 281 K HA 0.349 4.669 4.320 -0.001 0.000 0.279 281 K C 0.781 177.444 176.600 0.106 0.000 0.993 281 K CA 1.783 57.985 56.287 -0.142 0.000 1.030 281 K CB 0.082 32.466 32.500 -0.195 0.000 0.891 281 K HN 0.731 nan 8.250 nan 0.000 0.488 282 G N 3.483 112.196 108.800 -0.144 0.000 2.428 282 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.202 282 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.202 282 G C -1.447 173.103 174.900 -0.584 0.000 1.247 282 G CA -0.333 44.509 45.100 -0.431 0.000 1.020 282 G HN 0.626 nan 8.290 nan 0.000 0.529 283 W N 1.037 122.295 121.300 -0.071 0.000 2.165 283 W HA 0.571 5.229 4.660 -0.002 0.000 0.288 283 W C -0.176 176.198 176.519 -0.242 0.000 0.900 283 W CA -0.563 56.732 57.345 -0.082 0.000 1.914 283 W CB -0.145 29.294 29.460 -0.035 0.000 2.091 283 W HN 0.352 nan 8.180 nan 0.000 0.399 284 F N 0.159 120.211 119.950 0.169 0.000 2.695 284 F HA 0.247 4.773 4.527 -0.001 0.000 0.303 284 F C 1.840 177.653 175.800 0.022 0.000 1.091 284 F CA -0.095 57.976 58.000 0.117 0.000 1.300 284 F CB -0.034 39.032 39.000 0.110 0.000 1.071 284 F HN -0.024 nan 8.300 nan 0.000 0.578 285 G N 0.230 109.113 108.800 0.138 0.000 2.588 285 G HA2 0.461 4.420 3.960 -0.001 0.000 0.278 285 G HA3 0.461 4.420 3.960 -0.001 0.000 0.278 285 G C -0.166 174.768 174.900 0.058 0.000 1.307 285 G CA -0.309 44.804 45.100 0.022 0.000 1.016 285 G HN 0.296 nan 8.290 nan 0.000 0.503 286 A N -0.491 122.353 122.820 0.041 0.000 2.531 286 A HA 0.441 4.761 4.320 -0.001 0.000 0.236 286 A C 0.664 178.385 177.584 0.229 0.000 1.062 286 A CA 0.244 52.362 52.037 0.134 0.000 0.760 286 A CB 0.118 19.247 19.000 0.214 0.000 0.995 286 A HN 0.630 nan 8.150 nan 0.000 0.501 287 R N 0.182 120.802 120.500 0.200 0.000 2.460 287 R HA 0.563 4.902 4.340 -0.001 0.000 0.303 287 R C -0.697 175.900 176.300 0.496 0.000 0.968 287 R CA -0.568 55.711 56.100 0.299 0.000 0.889 287 R CB 1.822 32.043 30.300 -0.132 0.000 1.123 287 R HN 0.694 nan 8.270 nan 0.000 0.455 288 V N -1.415 118.889 119.914 0.650 0.000 2.789 288 V HA 0.875 4.994 4.120 -0.001 0.000 0.311 288 V C -0.412 176.112 176.094 0.718 0.000 1.073 288 V CA -0.451 62.259 62.300 0.684 0.000 0.921 288 V CB 2.087 34.166 31.823 0.427 0.000 1.009 288 V HN 0.806 nan 8.190 nan 0.000 0.426 289 T N 1.979 116.932 114.554 0.666 0.000 2.718 289 T HA 0.449 4.798 4.350 -0.001 0.000 0.306 289 T C -0.163 174.773 174.700 0.393 0.000 1.485 289 T CA 0.267 62.626 62.100 0.432 0.000 0.997 289 T CB 1.432 70.358 68.868 0.096 0.000 1.504 289 T HN 1.911 nan 8.240 nan 0.000 0.497 290 N N 0.992 119.831 118.700 0.231 0.000 2.735 290 N HA -0.149 4.590 4.740 -0.001 0.000 0.248 290 N C -0.517 175.245 175.510 0.421 0.000 1.083 290 N CA 1.156 54.357 53.050 0.251 0.000 0.703 290 N CB -1.242 37.337 38.487 0.152 0.000 1.005 290 N HN 0.550 nan 8.380 nan 0.000 0.550 291 S N -0.158 115.767 115.700 0.374 0.000 2.564 291 S HA 0.524 4.993 4.470 -0.001 0.000 0.278 291 S C 0.320 174.943 174.600 0.037 0.000 1.333 291 S CA 0.063 58.408 58.200 0.241 0.000 1.048 291 S CB 1.342 64.605 63.200 0.105 0.000 0.900 291 S HN 0.618 nan 8.310 nan 0.000 0.505 292 S N 0.674 116.336 115.700 -0.063 0.000 2.541 292 S HA 0.743 5.212 4.470 -0.001 0.000 0.271 292 S C -1.251 173.203 174.600 -0.242 0.000 1.133 292 S CA -0.802 57.333 58.200 -0.109 0.000 0.876 292 S CB 1.325 64.546 63.200 0.034 0.000 1.105 292 S HN 0.421 nan 8.310 nan 0.000 0.470 293 V N 2.771 122.570 119.914 -0.191 0.000 2.623 293 V HA 0.836 4.955 4.120 -0.001 0.000 0.304 293 V C -1.187 174.885 176.094 -0.036 0.000 1.054 293 V CA -0.384 61.804 62.300 -0.186 0.000 0.882 293 V CB 1.321 33.075 31.823 -0.115 0.000 1.002 293 V HN 1.095 nan 8.190 nan 0.000 0.424 294 W N 3.886 125.153 121.300 -0.054 0.000 3.042 294 W HA 0.883 5.542 4.660 -0.001 0.000 0.342 294 W C -1.950 174.475 176.519 -0.157 0.000 1.240 294 W CA -1.371 55.917 57.345 -0.095 0.000 1.166 294 W CB 0.910 30.338 29.460 -0.054 0.000 1.469 294 W HN 0.290 nan 8.180 nan 0.000 0.579 295 V N 2.377 122.376 119.914 0.141 0.000 2.459 295 V HA 0.543 4.662 4.120 -0.001 0.000 0.295 295 V C -0.196 175.953 176.094 0.092 0.000 1.029 295 V CA -0.761 61.496 62.300 -0.071 0.000 0.874 295 V CB 0.980 32.400 31.823 -0.672 0.000 0.985 295 V HN 0.624 nan 8.190 nan 0.000 0.438 296 E N 6.059 126.314 120.200 0.092 0.000 2.392 296 E HA 0.698 5.047 4.350 -0.001 0.000 0.269 296 E C -2.986 173.561 176.600 -0.088 0.000 0.924 296 E CA -2.186 54.205 56.400 -0.015 0.000 0.784 296 E CB 2.747 32.463 29.700 0.027 0.000 1.292 296 E HN 0.397 nan 8.360 nan 0.000 0.447 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 62.941 63.100 -0.266 0.000 0.800 297 P CB 0.000 31.281 31.700 -0.699 0.000 0.726