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 2p9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPLTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP EMREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL D 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 E N 4.859 125.121 120.200 0.102 0.000 2.265 2 E HA 0.482 4.829 4.350 -0.005 0.000 0.272 2 E C -1.539 175.154 176.600 0.155 0.000 1.067 2 E CA 0.096 56.564 56.400 0.113 0.000 0.900 2 E CB 0.509 30.306 29.700 0.161 0.000 1.017 2 E HN 0.746 nan 8.360 nan 0.000 0.431 3 L N 5.128 126.406 121.223 0.092 0.000 2.410 3 L HA 0.426 4.762 4.340 -0.005 0.000 0.270 3 L C -1.183 175.704 176.870 0.028 0.000 0.983 3 L CA -1.002 53.905 54.840 0.112 0.000 0.822 3 L CB 1.363 43.442 42.059 0.033 0.000 1.285 3 L HN 0.592 nan 8.230 nan 0.000 0.409 4 W N 4.335 125.598 121.300 -0.061 0.000 2.329 4 W HA 0.573 5.231 4.660 -0.002 0.000 0.312 4 W C -0.859 175.552 176.519 -0.181 0.000 1.054 4 W CA -0.306 56.974 57.345 -0.109 0.000 1.245 4 W CB 1.158 30.543 29.460 -0.126 0.000 1.255 4 W HN 0.142 nan 8.180 nan 0.000 0.436 5 L N 4.296 125.500 121.223 -0.031 0.000 2.282 5 L HA 0.559 4.896 4.340 -0.005 0.000 0.288 5 L C -0.140 176.662 176.870 -0.113 0.000 1.033 5 L CA -0.711 54.072 54.840 -0.094 0.000 0.807 5 L CB 1.142 43.148 42.059 -0.088 0.000 1.209 5 L HN 0.054 nan 8.230 nan 0.000 0.423 6 V N 3.547 123.341 119.914 -0.200 0.000 2.417 6 V HA 0.474 4.591 4.120 -0.005 0.000 0.291 6 V C 0.112 176.158 176.094 -0.080 0.000 1.024 6 V CA -0.835 61.366 62.300 -0.165 0.000 0.861 6 V CB 1.681 33.291 31.823 -0.355 0.000 0.985 6 V HN 0.676 nan 8.190 nan 0.000 0.436 7 R N 3.398 123.861 120.500 -0.061 0.000 2.265 7 R HA 0.326 4.663 4.340 -0.005 0.000 0.314 7 R C 0.203 176.442 176.300 -0.101 0.000 1.053 7 R CA -0.597 55.430 56.100 -0.121 0.000 0.931 7 R CB 0.490 30.709 30.300 -0.135 0.000 1.024 7 R HN 1.000 nan 8.270 nan 0.000 0.457 8 H N 1.867 120.936 119.070 -0.001 0.000 2.913 8 H HA 0.182 4.734 4.556 -0.006 0.000 0.365 8 H C 0.550 175.903 175.328 0.043 0.000 1.155 8 H CA 0.041 56.102 56.048 0.022 0.000 1.417 8 H CB 0.245 29.976 29.762 -0.052 0.000 1.386 8 H HN 0.733 nan 8.280 nan 0.000 0.614 9 G N 0.645 109.595 108.800 0.250 0.000 2.664 9 G HA2 0.157 4.114 3.960 -0.005 0.000 0.242 9 G HA3 0.157 4.114 3.960 -0.005 0.000 0.242 9 G C -0.478 174.576 174.900 0.258 0.000 1.225 9 G CA -0.319 44.888 45.100 0.178 0.000 0.849 9 G HN 0.984 nan 8.290 nan 0.000 0.581 10 E N -1.116 119.175 120.200 0.153 0.000 2.404 10 E HA 0.407 4.754 4.350 -0.005 0.000 0.261 10 E C 0.355 177.040 176.600 0.142 0.000 1.074 10 E CA -0.167 56.326 56.400 0.155 0.000 0.917 10 E CB 0.594 30.354 29.700 0.099 0.000 0.965 10 E HN 0.498 nan 8.360 nan 0.000 0.433 11 T N -0.609 114.035 114.554 0.150 0.000 2.910 11 T HA 0.289 4.635 4.350 -0.005 0.000 0.287 11 T C 1.075 175.840 174.700 0.107 0.000 1.050 11 T CA -0.978 61.172 62.100 0.084 0.000 1.011 11 T CB 0.648 69.541 68.868 0.043 0.000 1.195 11 T HN 0.496 nan 8.240 nan 0.000 0.540 12 L N -0.894 120.373 121.223 0.073 0.000 2.079 12 L HA -0.016 4.320 4.340 -0.005 0.000 0.210 12 L C 2.123 179.179 176.870 0.310 0.000 1.081 12 L CA 1.292 56.219 54.840 0.146 0.000 0.752 12 L CB -0.405 41.723 42.059 0.115 0.000 0.896 12 L HN 0.674 nan 8.230 nan 0.000 0.433 13 W N 0.151 121.486 121.300 0.057 0.000 2.721 13 W HA -0.089 4.568 4.660 -0.005 0.000 0.245 13 W C 2.403 178.954 176.519 0.053 0.000 1.276 13 W CA 0.309 57.686 57.345 0.054 0.000 1.342 13 W CB -1.044 28.454 29.460 0.063 0.000 1.135 13 W HN 0.303 nan 8.180 nan 0.000 0.654 14 N N 1.603 120.461 118.700 0.263 0.000 2.148 14 N HA -0.136 4.600 4.740 -0.005 0.000 0.186 14 N C 1.949 177.521 175.510 0.104 0.000 1.031 14 N CA 1.691 54.837 53.050 0.159 0.000 0.848 14 N CB -0.104 38.464 38.487 0.135 0.000 1.005 14 N HN 0.274 nan 8.380 nan 0.000 0.427 15 R N 0.497 121.061 120.500 0.107 0.000 2.148 15 R HA 0.036 4.373 4.340 -0.005 0.000 0.223 15 R C 1.311 177.651 176.300 0.068 0.000 1.088 15 R CA 1.124 57.268 56.100 0.073 0.000 0.985 15 R CB -0.333 30.010 30.300 0.072 0.000 0.880 15 R HN 0.277 nan 8.270 nan 0.000 0.451 16 E N 0.569 120.826 120.200 0.096 0.000 2.371 16 E HA 0.052 4.399 4.350 -0.005 0.000 0.194 16 E C 0.417 177.016 176.600 -0.000 0.000 1.012 16 E CA 0.352 56.785 56.400 0.055 0.000 0.860 16 E CB 0.287 30.037 29.700 0.084 0.000 0.811 16 E HN 0.641 nan 8.360 nan 0.000 0.502 17 G N 2.306 111.115 108.800 0.015 0.000 2.298 17 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.287 17 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.287 17 G C -0.238 174.628 174.900 -0.056 0.000 1.075 17 G CA 0.246 45.344 45.100 -0.003 0.000 0.960 17 G HN 0.102 nan 8.290 nan 0.000 0.502 18 R N -0.925 119.482 120.500 -0.154 0.000 2.589 18 R HA 0.564 4.901 4.340 -0.005 0.000 0.293 18 R C 0.763 176.917 176.300 -0.243 0.000 0.963 18 R CA -1.056 54.814 56.100 -0.383 0.000 0.905 18 R CB 1.293 30.964 30.300 -1.049 0.000 1.144 18 R HN 0.220 nan 8.270 nan 0.000 0.459 19 L N 3.771 124.794 121.223 -0.333 0.000 2.534 19 L HA 0.042 4.379 4.340 -0.005 0.000 0.271 19 L C -0.343 176.487 176.870 -0.066 0.000 1.178 19 L CA -0.001 54.572 54.840 -0.445 0.000 0.907 19 L CB 0.100 41.557 42.059 -1.004 0.000 1.164 19 L HN 0.299 nan 8.230 nan 0.000 0.482 20 L N 4.314 125.701 121.223 0.274 0.000 2.318 20 L HA 0.585 4.921 4.340 -0.005 0.000 0.277 20 L C 0.277 177.531 176.870 0.639 0.000 1.008 20 L CA 0.317 55.510 54.840 0.588 0.000 0.846 20 L CB 1.152 43.544 42.059 0.554 0.000 1.220 20 L HN 0.535 nan 8.230 nan 0.000 0.423 21 G N 3.069 112.262 108.800 0.655 0.000 2.560 21 G HA2 0.040 3.997 3.960 -0.005 0.000 0.212 21 G HA3 0.040 3.997 3.960 -0.005 0.000 0.212 21 G C -0.098 175.053 174.900 0.419 0.000 2.038 21 G CA 0.042 45.412 45.100 0.451 0.000 0.728 21 G HN 0.584 nan 8.290 nan 0.000 0.784 22 W N 2.204 123.549 121.300 0.075 0.000 3.290 22 W HA 0.374 5.031 4.660 -0.005 0.000 0.287 22 W C 0.587 177.098 176.519 -0.013 0.000 1.288 22 W CA -0.724 56.592 57.345 -0.049 0.000 1.725 22 W CB -0.903 28.439 29.460 -0.197 0.000 1.103 22 W HN -0.042 nan 8.180 nan 0.000 0.670 23 T N 1.523 116.238 114.554 0.267 0.000 2.793 23 T HA -0.088 4.259 4.350 -0.005 0.000 0.289 23 T C -0.040 174.650 174.700 -0.018 0.000 0.956 23 T CA 0.292 62.457 62.100 0.109 0.000 1.177 23 T CB 0.472 69.391 68.868 0.085 0.000 0.897 23 T HN -0.161 nan 8.240 nan 0.000 0.533 24 D N 4.477 124.845 120.400 -0.053 0.000 2.608 24 D HA 0.173 4.809 4.640 -0.005 0.000 0.224 24 D C 0.054 176.265 176.300 -0.149 0.000 1.123 24 D CA -0.117 53.828 54.000 -0.090 0.000 1.030 24 D CB -0.365 40.390 40.800 -0.075 0.000 1.093 24 D HN 0.432 nan 8.370 nan 0.000 0.497 25 L N 2.845 123.943 121.223 -0.210 0.000 2.418 25 L HA 0.431 4.768 4.340 -0.005 0.000 0.265 25 L C -1.679 175.087 176.870 -0.173 0.000 1.143 25 L CA -1.618 53.069 54.840 -0.254 0.000 0.809 25 L CB 1.021 42.846 42.059 -0.389 0.000 1.124 25 L HN 0.193 nan 8.230 nan 0.000 0.456 26 P HA 0.280 nan 4.420 nan 0.000 0.280 26 P C -0.854 176.399 177.300 -0.080 0.000 1.272 26 P CA -0.677 62.363 63.100 -0.101 0.000 0.819 26 P CB 1.193 32.845 31.700 -0.081 0.000 1.122 27 L N 0.448 121.640 121.223 -0.052 0.000 2.436 27 L HA 0.237 4.574 4.340 -0.005 0.000 0.265 27 L C 1.624 178.491 176.870 -0.005 0.000 1.168 27 L CA -0.214 54.618 54.840 -0.013 0.000 0.815 27 L CB 0.212 42.272 42.059 0.002 0.000 1.109 27 L HN 0.503 nan 8.230 nan 0.000 0.462 28 T N -1.354 113.211 114.554 0.018 0.000 2.770 28 T HA 0.356 4.703 4.350 -0.005 0.000 0.281 28 T C 1.114 175.825 174.700 0.018 0.000 0.981 28 T CA -0.170 61.941 62.100 0.019 0.000 0.955 28 T CB 1.198 70.087 68.868 0.035 0.000 1.060 28 T HN 0.619 nan 8.240 nan 0.000 0.531 29 A N 0.006 122.836 122.820 0.017 0.000 1.902 29 A HA -0.046 4.270 4.320 -0.005 0.000 0.217 29 A C 2.255 179.852 177.584 0.021 0.000 1.181 29 A CA 1.919 53.965 52.037 0.015 0.000 0.623 29 A CB -1.200 17.808 19.000 0.013 0.000 0.818 29 A HN 0.946 nan 8.150 nan 0.000 0.443 30 E N 0.170 120.386 120.200 0.027 0.000 2.150 30 E HA -0.023 4.324 4.350 -0.005 0.000 0.193 30 E C 1.924 178.547 176.600 0.039 0.000 0.985 30 E CA 1.407 57.826 56.400 0.032 0.000 0.814 30 E CB -0.784 28.936 29.700 0.034 0.000 0.752 30 E HN 0.397 nan 8.360 nan 0.000 0.466 31 G N 0.415 109.242 108.800 0.045 0.000 2.422 31 G HA2 -0.269 3.687 3.960 -0.005 0.000 0.218 31 G HA3 -0.269 3.687 3.960 -0.005 0.000 0.218 31 G C 1.430 176.360 174.900 0.051 0.000 1.146 31 G CA 0.784 45.920 45.100 0.060 0.000 0.769 31 G HN 0.343 nan 8.290 nan 0.000 0.547 32 E N 0.438 120.658 120.200 0.033 0.000 2.152 32 E HA 0.020 4.366 4.350 -0.005 0.000 0.192 32 E C 2.916 179.533 176.600 0.028 0.000 0.983 32 E CA 0.573 56.987 56.400 0.024 0.000 0.818 32 E CB -0.113 29.593 29.700 0.010 0.000 0.758 32 E HN 0.413 nan 8.360 nan 0.000 0.467 33 A N 1.367 124.204 122.820 0.029 0.000 1.902 33 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 33 A C 2.050 179.658 177.584 0.039 0.000 1.181 33 A CA 1.353 53.407 52.037 0.029 0.000 0.623 33 A CB -0.406 18.610 19.000 0.026 0.000 0.818 33 A HN 0.170 nan 8.150 nan 0.000 0.443 34 Q N -0.538 119.290 119.800 0.047 0.000 2.084 34 Q HA -0.095 4.241 4.340 -0.005 0.000 0.202 34 Q C 2.423 178.466 176.000 0.072 0.000 0.978 34 Q CA 1.438 57.275 55.803 0.057 0.000 0.844 34 Q CB -0.420 28.354 28.738 0.060 0.000 0.898 34 Q HN 0.678 nan 8.270 nan 0.000 0.426 35 A N 1.408 124.272 122.820 0.073 0.000 1.902 35 A HA -0.204 4.113 4.320 -0.005 0.000 0.217 35 A C 2.016 179.649 177.584 0.081 0.000 1.181 35 A CA 1.318 53.407 52.037 0.087 0.000 0.623 35 A CB -0.402 18.634 19.000 0.060 0.000 0.818 35 A HN 0.211 nan 8.150 nan 0.000 0.443 36 R N -0.721 119.812 120.500 0.054 0.000 2.096 36 R HA -0.078 4.258 4.340 -0.005 0.000 0.235 36 R C 2.294 178.626 176.300 0.053 0.000 1.127 36 R CA 1.366 57.492 56.100 0.044 0.000 0.968 36 R CB -0.331 29.985 30.300 0.026 0.000 0.861 36 R HN 0.473 nan 8.270 nan 0.000 0.440 37 R N 0.666 121.200 120.500 0.056 0.000 2.193 37 R HA -0.057 4.279 4.340 -0.005 0.000 0.229 37 R C 2.160 178.505 176.300 0.075 0.000 1.110 37 R CA 0.826 56.960 56.100 0.056 0.000 0.988 37 R CB -0.227 30.104 30.300 0.051 0.000 0.871 37 R HN 0.251 nan 8.270 nan 0.000 0.458 38 L N 0.750 122.035 121.223 0.105 0.000 2.291 38 L HA -0.058 4.278 4.340 -0.005 0.000 0.214 38 L C 1.152 178.115 176.870 0.155 0.000 1.120 38 L CA 0.609 55.535 54.840 0.143 0.000 0.799 38 L CB -0.227 41.955 42.059 0.204 0.000 0.925 38 L HN 0.048 nan 8.230 nan 0.000 0.446 39 K N 0.522 120.996 120.400 0.124 0.000 2.447 39 K HA 0.146 4.462 4.320 -0.005 0.000 0.281 39 K C 1.005 177.634 176.600 0.047 0.000 1.031 39 K CA 0.860 57.199 56.287 0.088 0.000 1.019 39 K CB 0.310 32.831 32.500 0.036 0.000 0.918 39 K HN 0.215 nan 8.250 nan 0.000 0.476 40 G N 2.512 111.329 108.800 0.027 0.000 2.195 40 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.246 40 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.246 40 G C 0.591 175.497 174.900 0.010 0.000 0.984 40 G CA 0.306 45.407 45.100 0.001 0.000 0.633 40 G HN 0.769 nan 8.290 nan 0.000 0.525 41 A N -0.500 122.343 122.820 0.039 0.000 2.288 41 A HA 0.763 5.079 4.320 -0.005 0.000 0.216 41 A C 0.874 178.445 177.584 -0.021 0.000 1.199 41 A CA 0.504 52.561 52.037 0.034 0.000 0.891 41 A CB 0.253 19.296 19.000 0.072 0.000 0.923 41 A HN 0.576 nan 8.150 nan 0.000 0.500 42 L N 1.553 122.766 121.223 -0.017 0.000 2.331 42 L HA 0.414 4.750 4.340 -0.005 0.000 0.275 42 L C -2.173 174.575 176.870 -0.203 0.000 1.022 42 L CA -2.278 52.462 54.840 -0.167 0.000 0.812 42 L CB 1.579 43.673 42.059 0.059 0.000 1.257 42 L HN 0.088 nan 8.230 nan 0.000 0.435 43 P HA 0.071 nan 4.420 nan 0.000 0.272 43 P C -0.713 176.549 177.300 -0.063 0.000 1.223 43 P CA -0.410 62.484 63.100 -0.344 0.000 0.784 43 P CB 0.888 32.240 31.700 -0.580 0.000 0.923 44 S N 1.890 117.565 115.700 -0.041 0.000 2.701 44 S HA 0.309 4.776 4.470 -0.005 0.000 0.317 44 S C 0.313 174.945 174.600 0.052 0.000 1.149 44 S CA -0.243 57.964 58.200 0.011 0.000 1.052 44 S CB -0.959 62.207 63.200 -0.056 0.000 1.257 44 S HN 0.280 nan 8.310 nan 0.000 0.532 45 L N 2.636 123.946 121.223 0.146 0.000 2.303 45 L HA 0.571 4.908 4.340 -0.005 0.000 0.256 45 L C -2.442 174.520 176.870 0.154 0.000 1.034 45 L CA -2.899 52.008 54.840 0.112 0.000 0.832 45 L CB 1.405 43.510 42.059 0.076 0.000 1.403 45 L HN 0.198 nan 8.230 nan 0.000 0.419 46 P HA 0.151 nan 4.420 nan 0.000 0.266 46 P C -1.256 176.033 177.300 -0.018 0.000 1.195 46 P CA 0.003 63.119 63.100 0.026 0.000 0.768 46 P CB 0.648 32.378 31.700 0.050 0.000 0.838 47 A N 2.643 125.369 122.820 -0.157 0.000 2.355 47 A HA 0.805 5.122 4.320 -0.005 0.000 0.324 47 A C -1.186 176.150 177.584 -0.414 0.000 1.117 47 A CA -0.388 51.581 52.037 -0.112 0.000 0.785 47 A CB 0.680 19.765 19.000 0.143 0.000 1.254 47 A HN 0.382 nan 8.150 nan 0.000 0.453 48 F N 0.252 120.336 119.950 0.225 0.000 2.588 48 F HA 0.773 5.298 4.527 -0.004 0.000 0.314 48 F C 0.488 176.443 175.800 0.260 0.000 1.069 48 F CA -0.308 57.862 58.000 0.283 0.000 0.931 48 F CB 2.645 41.856 39.000 0.351 0.000 1.260 48 F HN 0.584 nan 8.300 nan 0.000 0.465 49 S N 0.488 116.425 115.700 0.395 0.000 2.550 49 S HA 0.495 4.961 4.470 -0.005 0.000 0.270 49 S C -0.911 173.784 174.600 0.157 0.000 1.145 49 S CA -0.645 57.710 58.200 0.258 0.000 0.852 49 S CB 1.555 64.868 63.200 0.187 0.000 1.119 49 S HN 0.815 nan 8.310 nan 0.000 0.465 50 S N 1.337 117.103 115.700 0.109 0.000 2.568 50 S HA 0.098 4.565 4.470 -0.005 0.000 0.282 50 S C 0.997 175.625 174.600 0.046 0.000 1.338 50 S CA 0.513 58.767 58.200 0.091 0.000 1.045 50 S CB 0.238 63.594 63.200 0.261 0.000 0.873 50 S HN 0.788 nan 8.310 nan 0.000 0.516 51 D N 3.363 123.753 120.400 -0.017 0.000 2.349 51 D HA -0.005 4.632 4.640 -0.005 0.000 0.224 51 D C 0.528 176.785 176.300 -0.071 0.000 1.029 51 D CA 0.073 54.038 54.000 -0.059 0.000 0.879 51 D CB -0.348 40.388 40.800 -0.106 0.000 0.906 51 D HN 0.454 nan 8.370 nan 0.000 0.528 52 L N 0.957 122.157 121.223 -0.039 0.000 2.426 52 L HA 0.007 4.344 4.340 -0.005 0.000 0.271 52 L C 1.762 178.602 176.870 -0.049 0.000 1.169 52 L CA -0.757 54.056 54.840 -0.045 0.000 0.836 52 L CB 0.986 43.057 42.059 0.019 0.000 1.112 52 L HN -0.084 nan 8.230 nan 0.000 0.465 53 L N 4.127 125.305 121.223 -0.076 0.000 2.010 53 L HA -0.284 4.053 4.340 -0.005 0.000 0.219 53 L C 2.841 179.648 176.870 -0.105 0.000 1.077 53 L CA 2.211 56.999 54.840 -0.087 0.000 0.773 53 L CB -0.587 41.419 42.059 -0.089 0.000 0.892 53 L HN 0.783 nan 8.230 nan 0.000 0.436 54 R N -0.638 119.772 120.500 -0.150 0.000 2.127 54 R HA -0.106 4.231 4.340 -0.005 0.000 0.238 54 R C 2.007 178.198 176.300 -0.181 0.000 1.134 54 R CA 1.462 57.429 56.100 -0.220 0.000 0.975 54 R CB -1.027 28.999 30.300 -0.456 0.000 0.865 54 R HN 0.445 nan 8.270 nan 0.000 0.447 55 A N 1.802 124.525 122.820 -0.162 0.000 1.855 55 A HA -0.014 4.303 4.320 -0.005 0.000 0.213 55 A C 2.265 179.807 177.584 -0.069 0.000 1.195 55 A CA 0.820 52.812 52.037 -0.075 0.000 0.610 55 A CB -0.335 18.606 19.000 -0.098 0.000 0.837 55 A HN 0.285 nan 8.150 nan 0.000 0.444 56 R N -0.901 119.552 120.500 -0.079 0.000 2.096 56 R HA -0.179 4.158 4.340 -0.005 0.000 0.240 56 R C 2.423 178.636 176.300 -0.144 0.000 1.139 56 R CA 1.767 57.803 56.100 -0.107 0.000 0.952 56 R CB -0.308 29.944 30.300 -0.080 0.000 0.854 56 R HN 0.414 nan 8.270 nan 0.000 0.436 57 R N 0.598 121.032 120.500 -0.111 0.000 2.120 57 R HA -0.062 4.275 4.340 -0.005 0.000 0.234 57 R C 1.915 178.148 176.300 -0.111 0.000 1.123 57 R CA 1.920 57.961 56.100 -0.099 0.000 0.975 57 R CB -0.694 29.563 30.300 -0.071 0.000 0.866 57 R HN 0.104 nan 8.270 nan 0.000 0.446 58 T N 0.162 114.654 114.554 -0.105 0.000 2.777 58 T HA -0.050 4.297 4.350 -0.005 0.000 0.266 58 T C 1.746 176.259 174.700 -0.313 0.000 1.040 58 T CA 1.403 63.458 62.100 -0.075 0.000 1.141 58 T CB -0.444 68.474 68.868 0.083 0.000 0.868 58 T HN 0.418 nan 8.240 nan 0.000 0.444 59 A N 1.427 123.835 122.820 -0.687 0.000 1.877 59 A HA -0.163 4.153 4.320 -0.005 0.000 0.216 59 A C 2.219 179.507 177.584 -0.493 0.000 1.186 59 A CA 1.997 53.228 52.037 -1.345 0.000 0.620 59 A CB -0.678 17.643 19.000 -1.133 0.000 0.822 59 A HN 0.619 nan 8.150 nan 0.000 0.443 60 E N -0.126 119.909 120.200 -0.275 0.000 2.038 60 E HA -0.185 4.162 4.350 -0.005 0.000 0.195 60 E C 1.888 178.436 176.600 -0.086 0.000 1.000 60 E CA 1.336 57.654 56.400 -0.135 0.000 0.803 60 E CB -0.247 29.389 29.700 -0.106 0.000 0.750 60 E HN 0.606 nan 8.360 nan 0.000 0.448 61 L N 0.229 121.406 121.223 -0.077 0.000 2.275 61 L HA -0.089 4.247 4.340 -0.005 0.000 0.215 61 L C 2.313 179.190 176.870 0.011 0.000 1.119 61 L CA 0.712 55.534 54.840 -0.029 0.000 0.790 61 L CB -0.203 41.847 42.059 -0.015 0.000 0.919 61 L HN 0.205 nan 8.230 nan 0.000 0.443 62 A N -0.566 122.277 122.820 0.038 0.000 2.251 62 A HA 0.324 4.640 4.320 -0.005 0.000 0.209 62 A C 1.660 179.356 177.584 0.187 0.000 1.187 62 A CA 0.698 52.851 52.037 0.194 0.000 0.823 62 A CB -0.229 18.998 19.000 0.377 0.000 0.846 62 A HN 0.478 nan 8.150 nan 0.000 0.486 63 G N -2.106 106.713 108.800 0.032 0.000 2.130 63 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.216 63 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.216 63 G C -0.165 174.533 174.900 -0.336 0.000 0.999 63 G CA 0.111 45.116 45.100 -0.159 0.000 0.686 63 G HN 0.307 nan 8.290 nan 0.000 0.515 64 F N 0.318 120.206 119.950 -0.104 0.000 2.575 64 F HA 0.750 5.275 4.527 -0.003 0.000 0.330 64 F C 0.752 176.480 175.800 -0.121 0.000 1.056 64 F CA -0.933 57.017 58.000 -0.084 0.000 0.964 64 F CB 2.390 41.380 39.000 -0.018 0.000 1.258 64 F HN -0.059 nan 8.300 nan 0.000 0.484 65 S N 2.374 118.139 115.700 0.109 0.000 2.130 65 S HA 0.307 4.774 4.470 -0.005 0.000 0.165 65 S C -2.597 172.015 174.600 0.020 0.000 1.677 65 S CA -0.951 57.260 58.200 0.018 0.000 1.227 65 S CB 0.048 63.239 63.200 -0.015 0.000 1.115 65 S HN 0.298 nan 8.310 nan 0.000 0.452 66 P HA 0.278 nan 4.420 nan 0.000 0.277 66 P C -0.433 176.858 177.300 -0.015 0.000 1.240 66 P CA -0.634 62.465 63.100 -0.002 0.000 0.798 66 P CB 0.860 32.601 31.700 0.069 0.000 0.979 67 R N 2.021 122.500 120.500 -0.034 0.000 2.390 67 R HA 0.365 4.702 4.340 -0.005 0.000 0.291 67 R C -0.224 176.174 176.300 0.163 0.000 1.070 67 R CA -0.531 55.603 56.100 0.057 0.000 1.014 67 R CB 0.121 30.519 30.300 0.163 0.000 1.007 67 R HN 0.462 nan 8.270 nan 0.000 0.466 68 L N 4.839 126.053 121.223 -0.015 0.000 2.312 68 L HA 0.350 4.687 4.340 -0.005 0.000 0.281 68 L C -0.937 175.816 176.870 -0.194 0.000 1.070 68 L CA -0.531 54.298 54.840 -0.017 0.000 0.805 68 L CB 0.795 42.812 42.059 -0.070 0.000 1.174 68 L HN 0.643 nan 8.230 nan 0.000 0.434 69 Y N 2.383 122.701 120.300 0.031 0.000 2.332 69 Y HA 0.265 4.811 4.550 -0.006 0.000 0.325 69 Y C -1.888 173.925 175.900 -0.145 0.000 1.054 69 Y CA -1.429 56.652 58.100 -0.032 0.000 1.119 69 Y CB 1.901 40.330 38.460 -0.052 0.000 1.168 69 Y HN 0.394 nan 8.280 nan 0.000 0.439 70 P HA -0.107 nan 4.420 nan 0.000 0.222 70 P C 0.626 177.863 177.300 -0.104 0.000 1.147 70 P CA 1.265 64.288 63.100 -0.127 0.000 0.790 70 P CB 0.433 32.035 31.700 -0.163 0.000 0.780 71 E N -1.282 118.879 120.200 -0.064 0.000 2.338 71 E HA -0.058 4.289 4.350 -0.005 0.000 0.197 71 E C 1.427 177.861 176.600 -0.276 0.000 1.007 71 E CA 0.946 57.275 56.400 -0.118 0.000 0.849 71 E CB -0.664 29.000 29.700 -0.060 0.000 0.774 71 E HN 0.334 nan 8.360 nan 0.000 0.506 72 M N 0.048 119.445 119.600 -0.339 0.000 2.431 72 M HA 0.127 4.603 4.480 -0.005 0.000 0.237 72 M C 0.247 176.580 176.300 0.056 0.000 1.130 72 M CA -0.007 55.130 55.300 -0.271 0.000 1.002 72 M CB 0.443 32.842 32.600 -0.336 0.000 1.524 72 M HN -0.138 nan 8.290 nan 0.000 0.482 73 R N 1.090 121.616 120.500 0.043 0.000 2.679 73 R HA 0.127 4.464 4.340 -0.005 0.000 0.269 73 R C 0.420 176.807 176.300 0.145 0.000 1.076 73 R CA -0.228 55.892 56.100 0.034 0.000 1.160 73 R CB 0.496 30.682 30.300 -0.189 0.000 1.054 73 R HN 0.023 nan 8.270 nan 0.000 0.507 74 E N 1.433 121.478 120.200 -0.259 0.000 2.410 74 E HA 0.003 4.350 4.350 -0.005 0.000 0.255 74 E C -0.275 176.296 176.600 -0.049 0.000 1.194 74 E CA -0.144 56.190 56.400 -0.110 0.000 0.955 74 E CB 0.453 29.980 29.700 -0.290 0.000 0.988 74 E HN 0.426 nan 8.360 nan 0.000 0.461 75 I N 1.934 122.087 120.570 -0.695 0.000 2.754 75 I HA -0.030 4.137 4.170 -0.005 0.000 0.285 75 I C 0.142 175.795 176.117 -0.774 0.000 1.166 75 I CA 0.023 60.741 61.300 -0.970 0.000 1.417 75 I CB 0.390 37.453 38.000 -1.562 0.000 1.382 75 I HN 0.597 nan 8.210 nan 0.000 0.588 76 H N 7.146 125.659 119.070 -0.929 0.000 2.782 76 H HA 0.135 4.687 4.556 -0.005 0.000 0.285 76 H C -0.113 174.786 175.328 -0.715 0.000 1.093 76 H CA -0.536 54.772 56.048 -1.233 0.000 1.410 76 H CB 0.522 29.216 29.762 -1.780 0.000 1.439 76 H HN 0.620 nan 8.280 nan 0.000 0.469 77 F N 3.829 123.647 119.950 -0.221 0.000 2.802 77 F HA 0.053 4.576 4.527 -0.006 0.000 0.300 77 F C 2.034 177.625 175.800 -0.349 0.000 1.168 77 F CA 0.870 58.761 58.000 -0.181 0.000 1.433 77 F CB -0.309 38.675 39.000 -0.026 0.000 1.115 77 F HN 0.975 nan 8.300 nan 0.000 0.582 78 G N 1.106 109.594 108.800 -0.522 0.000 2.622 78 G HA2 -0.399 3.558 3.960 -0.005 0.000 0.307 78 G HA3 -0.399 3.558 3.960 -0.005 0.000 0.307 78 G C 1.437 176.248 174.900 -0.149 0.000 1.226 78 G CA 0.657 45.455 45.100 -0.504 0.000 0.997 78 G HN 0.552 nan 8.290 nan 0.000 0.551 79 A N -0.588 122.145 122.820 -0.145 0.000 2.125 79 A HA 0.302 4.618 4.320 -0.005 0.000 0.219 79 A C 2.438 179.974 177.584 -0.079 0.000 1.156 79 A CA 1.985 53.973 52.037 -0.082 0.000 0.671 79 A CB -0.318 18.629 19.000 -0.088 0.000 0.794 79 A HN 0.860 nan 8.150 nan 0.000 0.459 80 L N -0.062 121.099 121.223 -0.103 0.000 2.599 80 L HA 0.045 4.381 4.340 -0.005 0.000 0.230 80 L C 0.161 176.980 176.870 -0.085 0.000 1.141 80 L CA -0.252 54.511 54.840 -0.129 0.000 0.877 80 L CB -0.282 41.666 42.059 -0.185 0.000 1.009 80 L HN 0.257 nan 8.230 nan 0.000 0.447 81 E N 1.151 121.384 120.200 0.055 0.000 2.465 81 E HA 0.025 4.371 4.350 -0.005 0.000 0.260 81 E C 1.179 177.799 176.600 0.034 0.000 0.980 81 E CA 1.014 57.510 56.400 0.160 0.000 0.927 81 E CB 0.686 30.552 29.700 0.277 0.000 0.934 81 E HN 0.368 nan 8.360 nan 0.000 0.459 82 G N 2.346 111.070 108.800 -0.125 0.000 2.184 82 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.264 82 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.264 82 G C 0.519 175.070 174.900 -0.581 0.000 0.975 82 G CA 0.266 44.942 45.100 -0.708 0.000 0.642 82 G HN 0.810 nan 8.290 nan 0.000 0.536 83 A N 0.271 122.870 122.820 -0.368 0.000 2.462 83 A HA 0.630 4.946 4.320 -0.005 0.000 0.243 83 A C 0.770 178.176 177.584 -0.298 0.000 1.076 83 A CA -0.037 51.826 52.037 -0.291 0.000 0.773 83 A CB 0.318 19.174 19.000 -0.240 0.000 1.010 83 A HN 0.881 nan 8.150 nan 0.000 0.493 84 L N 3.332 124.420 121.223 -0.226 0.000 2.410 84 L HA -0.031 4.306 4.340 -0.005 0.000 0.273 84 L C 1.450 178.269 176.870 -0.085 0.000 1.144 84 L CA -0.235 54.513 54.840 -0.153 0.000 0.863 84 L CB 0.675 42.666 42.059 -0.113 0.000 1.140 84 L HN 1.065 nan 8.230 nan 0.000 0.463 85 W N 4.262 125.459 121.300 -0.171 0.000 2.335 85 W HA -0.253 4.404 4.660 -0.005 0.000 0.311 85 W C 1.809 178.280 176.519 -0.079 0.000 1.213 85 W CA 2.152 59.420 57.345 -0.128 0.000 1.274 85 W CB 0.055 29.450 29.460 -0.108 0.000 1.148 85 W HN 0.889 nan 8.180 nan 0.000 0.498 86 E N -0.026 120.226 120.200 0.087 0.000 2.108 86 E HA -0.310 4.036 4.350 -0.005 0.000 0.203 86 E C 1.737 178.266 176.600 -0.118 0.000 1.022 86 E CA 2.991 59.401 56.400 0.016 0.000 0.823 86 E CB -0.559 29.172 29.700 0.052 0.000 0.744 86 E HN 0.227 nan 8.360 nan 0.000 0.456 87 T N -1.117 113.362 114.554 -0.126 0.000 3.163 87 T HA 0.191 4.537 4.350 -0.005 0.000 0.252 87 T C 0.452 175.058 174.700 -0.155 0.000 1.056 87 T CA -0.538 61.489 62.100 -0.122 0.000 0.947 87 T CB 0.067 68.884 68.868 -0.085 0.000 1.016 87 T HN 0.009 nan 8.240 nan 0.000 0.554 88 L N 3.073 124.142 121.223 -0.257 0.000 2.456 88 L HA 0.278 4.615 4.340 -0.005 0.000 0.272 88 L C 0.449 177.222 176.870 -0.162 0.000 1.189 88 L CA -0.162 54.537 54.840 -0.236 0.000 0.846 88 L CB 0.363 42.151 42.059 -0.451 0.000 1.111 88 L HN 0.269 nan 8.230 nan 0.000 0.475 89 D N 5.804 126.200 120.400 -0.008 0.000 2.525 89 D HA -0.043 4.594 4.640 -0.005 0.000 0.235 89 D C -1.744 174.495 176.300 -0.101 0.000 1.137 89 D CA -0.933 53.039 54.000 -0.047 0.000 0.868 89 D CB 1.523 42.290 40.800 -0.055 0.000 1.180 89 D HN 0.400 nan 8.370 nan 0.000 0.465 90 P HA -0.200 nan 4.420 nan 0.000 0.217 90 P C 1.204 178.449 177.300 -0.092 0.000 1.151 90 P CA 1.834 64.871 63.100 -0.105 0.000 0.849 90 P CB 0.033 31.686 31.700 -0.078 0.000 0.787 91 R N -2.197 118.219 120.500 -0.139 0.000 2.092 91 R HA -0.152 4.185 4.340 -0.005 0.000 0.231 91 R C 1.810 178.069 176.300 -0.068 0.000 1.119 91 R CA 1.507 57.517 56.100 -0.149 0.000 0.970 91 R CB -1.607 28.527 30.300 -0.277 0.000 0.864 91 R HN 0.160 nan 8.270 nan 0.000 0.440 92 Y N 1.530 121.826 120.300 -0.007 0.000 2.220 92 Y HA 0.065 4.612 4.550 -0.005 0.000 0.291 92 Y C 2.192 178.048 175.900 -0.073 0.000 1.129 92 Y CA 0.649 58.785 58.100 0.060 0.000 1.161 92 Y CB -0.189 38.305 38.460 0.057 0.000 0.997 92 Y HN -0.008 nan 8.280 nan 0.000 0.522 93 K N 0.189 120.537 120.400 -0.086 0.000 2.032 93 K HA -0.255 4.062 4.320 -0.005 0.000 0.209 93 K C 2.083 178.712 176.600 0.048 0.000 1.048 93 K CA 1.796 57.914 56.287 -0.281 0.000 0.927 93 K CB -0.238 32.032 32.500 -0.383 0.000 0.712 93 K HN 0.379 nan 8.250 nan 0.000 0.441 94 E N 0.512 120.744 120.200 0.054 0.000 2.077 94 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 94 E C 1.952 178.632 176.600 0.133 0.000 0.989 94 E CA 1.034 57.493 56.400 0.097 0.000 0.800 94 E CB -0.028 29.707 29.700 0.058 0.000 0.746 94 E HN 0.316 nan 8.360 nan 0.000 0.452 95 A N 0.876 123.784 122.820 0.148 0.000 1.908 95 A HA -0.166 4.151 4.320 -0.005 0.000 0.218 95 A C 2.169 179.824 177.584 0.118 0.000 1.181 95 A CA 1.187 53.332 52.037 0.180 0.000 0.627 95 A CB -0.580 18.624 19.000 0.339 0.000 0.818 95 A HN 0.293 nan 8.150 nan 0.000 0.445 96 L N -0.890 120.377 121.223 0.073 0.000 2.109 96 L HA -0.084 4.253 4.340 -0.005 0.000 0.207 96 L C 2.524 179.555 176.870 0.268 0.000 1.086 96 L CA 0.642 55.526 54.840 0.073 0.000 0.760 96 L CB -0.438 41.689 42.059 0.113 0.000 0.910 96 L HN 0.359 nan 8.230 nan 0.000 0.437 97 L N -0.437 120.962 121.223 0.293 0.000 2.017 97 L HA -0.177 4.159 4.340 -0.005 0.000 0.208 97 L C 2.482 179.479 176.870 0.210 0.000 1.073 97 L CA 1.380 56.369 54.840 0.248 0.000 0.745 97 L CB -0.362 41.841 42.059 0.240 0.000 0.894 97 L HN 0.205 nan 8.230 nan 0.000 0.432 98 R N -1.053 119.570 120.500 0.203 0.000 2.310 98 R HA -0.006 4.331 4.340 -0.005 0.000 0.202 98 R C 0.043 176.519 176.300 0.293 0.000 0.933 98 R CA -0.183 56.034 56.100 0.196 0.000 1.054 98 R CB 0.053 30.441 30.300 0.147 0.000 0.985 98 R HN 0.050 nan 8.270 nan 0.000 0.489 99 F N 2.181 122.186 119.950 0.091 0.000 2.969 99 F HA -0.327 4.197 4.527 -0.005 0.000 0.273 99 F C -0.286 175.589 175.800 0.125 0.000 0.986 99 F CA 1.137 59.196 58.000 0.099 0.000 0.926 99 F CB -1.035 38.029 39.000 0.106 0.000 0.887 99 F HN 0.261 nan 8.300 nan 0.000 0.816 100 Q N -0.383 119.483 119.800 0.110 0.000 2.527 100 Q HA 0.564 4.900 4.340 -0.005 0.000 0.280 100 Q C 0.312 176.388 176.000 0.126 0.000 0.977 100 Q CA -0.773 55.092 55.803 0.102 0.000 0.837 100 Q CB 1.629 30.446 28.738 0.132 0.000 1.454 100 Q HN 1.089 nan 8.270 nan 0.000 0.387 101 G N 1.143 110.013 108.800 0.117 0.000 2.371 101 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.299 101 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.299 101 G C -1.006 174.023 174.900 0.216 0.000 1.014 101 G CA 0.628 45.807 45.100 0.131 0.000 1.097 101 G HN 0.588 nan 8.290 nan 0.000 0.512 102 F N 1.707 121.677 119.950 0.033 0.000 2.445 102 F HA 0.662 5.186 4.527 -0.005 0.000 0.348 102 F C -0.312 175.531 175.800 0.072 0.000 1.125 102 F CA -1.783 56.260 58.000 0.073 0.000 0.983 102 F CB 1.567 40.571 39.000 0.006 0.000 1.198 102 F HN 0.222 nan 8.300 nan 0.000 0.436 103 H N 7.461 126.253 119.070 -0.463 0.000 2.808 103 H HA 0.370 4.922 4.556 -0.005 0.000 0.268 103 H C -2.824 172.208 175.328 -0.493 0.000 1.306 103 H CA -2.295 53.477 56.048 -0.460 0.000 1.565 103 H CB 1.104 30.745 29.762 -0.202 0.000 1.632 103 H HN 0.402 nan 8.280 nan 0.000 0.525 104 P HA 0.223 nan 4.420 nan 0.000 0.275 104 P C -2.829 174.313 177.300 -0.262 0.000 1.227 104 P CA -1.517 61.309 63.100 -0.457 0.000 0.781 104 P CB 0.772 32.105 31.700 -0.611 0.000 0.906 105 P HA 0.061 nan 4.420 nan 0.000 0.264 105 P C 1.095 178.276 177.300 -0.199 0.000 1.193 105 P CA 1.164 64.151 63.100 -0.188 0.000 0.763 105 P CB -0.067 31.560 31.700 -0.122 0.000 0.810 106 G N 1.825 110.515 108.800 -0.183 0.000 2.168 106 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.263 106 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.263 106 G C 0.583 175.260 174.900 -0.371 0.000 0.977 106 G CA 0.118 45.107 45.100 -0.185 0.000 0.659 106 G HN 0.888 nan 8.290 nan 0.000 0.533 107 G N -1.075 107.479 108.800 -0.409 0.000 3.119 107 G HA2 0.668 4.625 3.960 -0.005 0.000 0.206 107 G HA3 0.668 4.625 3.960 -0.005 0.000 0.206 107 G C -0.616 174.058 174.900 -0.376 0.000 1.313 107 G CA 0.224 44.908 45.100 -0.693 0.000 1.010 107 G HN 0.518 nan 8.290 nan 0.000 0.578 108 E N -0.307 119.633 120.200 -0.434 0.000 2.195 108 E HA 0.490 4.837 4.350 -0.005 0.000 0.271 108 E C 0.168 176.495 176.600 -0.455 0.000 0.923 108 E CA -0.619 55.575 56.400 -0.343 0.000 0.790 108 E CB 1.448 30.989 29.700 -0.266 0.000 1.155 108 E HN 0.534 nan 8.360 nan 0.000 0.402 109 S N 3.589 118.886 115.700 -0.673 0.000 2.603 109 S HA 0.147 4.614 4.470 -0.005 0.000 0.268 109 S C 1.283 175.763 174.600 -0.199 0.000 1.317 109 S CA -0.684 57.148 58.200 -0.614 0.000 1.012 109 S CB 0.896 63.636 63.200 -0.767 0.000 0.926 109 S HN 0.721 nan 8.310 nan 0.000 0.539 110 L N 1.663 122.855 121.223 -0.051 0.000 2.083 110 L HA -0.129 4.207 4.340 -0.005 0.000 0.209 110 L C 2.969 179.839 176.870 0.001 0.000 1.083 110 L CA 1.606 56.431 54.840 -0.024 0.000 0.752 110 L CB -0.721 41.257 42.059 -0.135 0.000 0.899 110 L HN 1.005 nan 8.230 nan 0.000 0.433 111 S N -0.376 115.311 115.700 -0.022 0.000 2.383 111 S HA -0.136 4.330 4.470 -0.005 0.000 0.227 111 S C 2.087 176.684 174.600 -0.005 0.000 1.026 111 S CA 0.800 59.004 58.200 0.006 0.000 0.981 111 S CB -0.382 62.826 63.200 0.013 0.000 0.818 111 S HN 0.369 nan 8.310 nan 0.000 0.472 112 A N 1.019 123.817 122.820 -0.037 0.000 1.968 112 A HA 0.159 4.476 4.320 -0.005 0.000 0.217 112 A C 1.898 179.493 177.584 0.018 0.000 1.169 112 A CA 1.116 53.139 52.037 -0.022 0.000 0.638 112 A CB -0.941 18.021 19.000 -0.063 0.000 0.812 112 A HN 0.550 nan 8.150 nan 0.000 0.446 113 F N 0.857 120.723 119.950 -0.141 0.000 2.102 113 F HA -0.172 4.352 4.527 -0.005 0.000 0.298 113 F C 2.345 178.022 175.800 -0.205 0.000 1.105 113 F CA 2.143 60.055 58.000 -0.146 0.000 1.239 113 F CB -0.607 38.292 39.000 -0.169 0.000 0.991 113 F HN 0.309 nan 8.300 nan 0.000 0.474 114 Q N -0.041 119.561 119.800 -0.330 0.000 2.084 114 Q HA -0.261 4.076 4.340 -0.005 0.000 0.202 114 Q C 2.292 177.945 176.000 -0.578 0.000 0.978 114 Q CA 1.981 57.387 55.803 -0.661 0.000 0.844 114 Q CB -0.410 28.210 28.738 -0.195 0.000 0.898 114 Q HN 0.623 nan 8.270 nan 0.000 0.426 115 E N 0.861 120.957 120.200 -0.174 0.000 2.085 115 E HA -0.270 4.076 4.350 -0.005 0.000 0.194 115 E C 2.061 178.621 176.600 -0.067 0.000 0.994 115 E CA 1.166 57.551 56.400 -0.025 0.000 0.801 115 E CB 0.012 29.728 29.700 0.027 0.000 0.743 115 E HN 0.173 nan 8.360 nan 0.000 0.453 116 R N 0.072 120.497 120.500 -0.124 0.000 2.073 116 R HA -0.136 4.201 4.340 -0.005 0.000 0.234 116 R C 2.236 178.449 176.300 -0.144 0.000 1.134 116 R CA 1.721 57.772 56.100 -0.082 0.000 0.952 116 R CB -0.322 29.957 30.300 -0.035 0.000 0.850 116 R HN 0.107 nan 8.270 nan 0.000 0.433 117 V N 0.674 120.345 119.914 -0.406 0.000 2.295 117 V HA -0.209 3.908 4.120 -0.005 0.000 0.246 117 V C 2.122 178.108 176.094 -0.181 0.000 1.049 117 V CA 1.740 63.781 62.300 -0.431 0.000 1.024 117 V CB -0.608 30.706 31.823 -0.847 0.000 0.648 117 V HN 0.248 nan 8.190 nan 0.000 0.447 118 F N 0.323 120.223 119.950 -0.083 0.000 2.234 118 F HA -0.020 4.504 4.527 -0.006 0.000 0.299 118 F C 2.478 178.303 175.800 0.043 0.000 1.087 118 F CA 1.225 59.231 58.000 0.011 0.000 1.340 118 F CB -0.903 38.178 39.000 0.136 0.000 1.031 118 F HN 0.044 nan 8.300 nan 0.000 0.500 119 R N -0.345 120.265 120.500 0.184 0.000 2.092 119 R HA -0.191 4.146 4.340 -0.005 0.000 0.231 119 R C 2.318 178.649 176.300 0.051 0.000 1.119 119 R CA 1.290 57.458 56.100 0.113 0.000 0.970 119 R CB -0.668 29.683 30.300 0.085 0.000 0.864 119 R HN 0.255 nan 8.270 nan 0.000 0.440 120 F N 1.318 121.214 119.950 -0.090 0.000 2.102 120 F HA -0.141 4.383 4.527 -0.006 0.000 0.298 120 F C 1.753 177.426 175.800 -0.212 0.000 1.105 120 F CA 1.449 59.339 58.000 -0.185 0.000 1.239 120 F CB -0.210 38.656 39.000 -0.222 0.000 0.991 120 F HN -0.029 nan 8.300 nan 0.000 0.474 121 L N 0.094 121.226 121.223 -0.152 0.000 2.083 121 L HA -0.211 4.126 4.340 -0.005 0.000 0.209 121 L C 2.473 179.243 176.870 -0.166 0.000 1.083 121 L CA 1.833 56.499 54.840 -0.289 0.000 0.752 121 L CB -0.920 40.855 42.059 -0.472 0.000 0.899 121 L HN 0.279 nan 8.230 nan 0.000 0.433 122 E N 0.567 120.759 120.200 -0.013 0.000 2.153 122 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 122 E C 2.104 178.646 176.600 -0.097 0.000 0.988 122 E CA 1.039 57.461 56.400 0.037 0.000 0.811 122 E CB -0.052 29.692 29.700 0.073 0.000 0.746 122 E HN 0.476 nan 8.360 nan 0.000 0.466 123 G N 0.772 109.426 108.800 -0.242 0.000 2.534 123 G HA2 -0.044 3.912 3.960 -0.005 0.000 0.217 123 G HA3 -0.044 3.912 3.960 -0.005 0.000 0.217 123 G C 0.673 175.362 174.900 -0.351 0.000 1.128 123 G CA -0.164 44.759 45.100 -0.296 0.000 0.784 123 G HN 0.094 nan 8.290 nan 0.000 0.542 124 L N 1.053 122.024 121.223 -0.420 0.000 2.361 124 L HA 0.227 4.564 4.340 -0.005 0.000 0.278 124 L C 1.015 177.796 176.870 -0.148 0.000 1.113 124 L CA -0.475 54.152 54.840 -0.355 0.000 0.849 124 L CB 1.161 42.990 42.059 -0.383 0.000 1.155 124 L HN -0.068 nan 8.230 nan 0.000 0.452 125 K N 2.610 122.955 120.400 -0.091 0.000 2.358 125 K HA 0.409 4.726 4.320 -0.005 0.000 0.197 125 K C 0.075 176.681 176.600 0.010 0.000 1.025 125 K CA 0.107 56.376 56.287 -0.029 0.000 1.104 125 K CB 0.964 33.452 32.500 -0.020 0.000 0.855 125 K HN 0.638 nan 8.250 nan 0.000 0.531 126 A N 1.391 124.227 122.820 0.027 0.000 2.609 126 A HA 0.599 4.916 4.320 -0.005 0.000 0.291 126 A C -2.889 174.749 177.584 0.091 0.000 1.096 126 A CA -1.422 50.652 52.037 0.062 0.000 0.684 126 A CB 0.974 20.018 19.000 0.074 0.000 1.282 126 A HN -0.171 nan 8.150 nan 0.000 0.412 127 P HA 0.379 nan 4.420 nan 0.000 0.265 127 P C -0.284 177.119 177.300 0.172 0.000 1.187 127 P CA 0.884 64.070 63.100 0.143 0.000 0.766 127 P CB 0.731 32.518 31.700 0.146 0.000 0.820 128 A N 2.222 125.163 122.820 0.202 0.000 2.610 128 A HA 0.600 4.916 4.320 -0.005 0.000 0.291 128 A C -1.387 176.311 177.584 0.190 0.000 1.086 128 A CA -0.522 51.654 52.037 0.233 0.000 0.677 128 A CB 1.076 20.314 19.000 0.398 0.000 1.278 128 A HN 0.260 nan 8.150 nan 0.000 0.414 129 V N 1.160 121.130 119.914 0.093 0.000 2.435 129 V HA 0.503 4.620 4.120 -0.005 0.000 0.290 129 V C -0.596 175.436 176.094 -0.105 0.000 1.030 129 V CA -0.243 61.990 62.300 -0.112 0.000 0.881 129 V CB 1.112 32.661 31.823 -0.456 0.000 0.983 129 V HN 0.626 nan 8.190 nan 0.000 0.445 130 L N 5.240 126.360 121.223 -0.171 0.000 2.316 130 L HA 0.545 4.881 4.340 -0.005 0.000 0.280 130 L C -0.986 175.721 176.870 -0.272 0.000 1.006 130 L CA -0.271 54.531 54.840 -0.063 0.000 0.836 130 L CB 1.172 43.259 42.059 0.047 0.000 1.221 130 L HN 0.444 nan 8.230 nan 0.000 0.418 131 F N 2.049 121.992 119.950 -0.012 0.000 2.413 131 F HA 0.448 4.971 4.527 -0.007 0.000 0.359 131 F C 0.855 176.621 175.800 -0.056 0.000 1.122 131 F CA 0.225 58.195 58.000 -0.049 0.000 1.160 131 F CB 1.410 40.371 39.000 -0.065 0.000 1.146 131 F HN 0.474 nan 8.300 nan 0.000 0.514 132 T N 2.000 116.562 114.554 0.013 0.000 2.565 132 T HA 0.426 4.773 4.350 -0.005 0.000 0.253 132 T C -0.975 173.599 174.700 -0.209 0.000 0.868 132 T CA -0.501 61.565 62.100 -0.057 0.000 1.213 132 T CB 0.732 69.624 68.868 0.040 0.000 1.518 132 T HN 0.486 nan 8.240 nan 0.000 0.474 133 H N -1.068 118.103 119.070 0.168 0.000 2.771 133 H HA 0.397 4.950 4.556 -0.005 0.000 0.367 133 H C 1.318 176.696 175.328 0.083 0.000 1.172 133 H CA -0.153 55.998 56.048 0.171 0.000 1.186 133 H CB 1.534 31.461 29.762 0.275 0.000 1.790 133 H HN 0.834 nan 8.280 nan 0.000 0.556 134 G N 0.511 109.400 108.800 0.148 0.000 2.469 134 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.219 134 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.219 134 G C 1.595 176.596 174.900 0.169 0.000 1.150 134 G CA 0.945 46.101 45.100 0.094 0.000 0.763 134 G HN 0.673 nan 8.290 nan 0.000 0.561 135 G N -0.063 108.897 108.800 0.265 0.000 2.422 135 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.218 135 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.218 135 G C 1.720 176.944 174.900 0.540 0.000 1.140 135 G CA 1.085 46.402 45.100 0.362 0.000 0.775 135 G HN 0.350 nan 8.290 nan 0.000 0.545 136 V N 0.469 120.661 119.914 0.464 0.000 2.323 136 V HA -0.123 3.993 4.120 -0.005 0.000 0.244 136 V C 2.979 179.133 176.094 0.101 0.000 1.041 136 V CA 1.253 63.707 62.300 0.257 0.000 1.025 136 V CB -0.207 31.725 31.823 0.181 0.000 0.656 136 V HN 0.233 nan 8.190 nan 0.000 0.451 137 V N 0.168 120.134 119.914 0.086 0.000 2.343 137 V HA -0.277 3.840 4.120 -0.005 0.000 0.247 137 V C 2.558 178.655 176.094 0.004 0.000 1.051 137 V CA 2.416 64.724 62.300 0.015 0.000 1.036 137 V CB -0.805 31.014 31.823 -0.006 0.000 0.654 137 V HN 0.492 nan 8.190 nan 0.000 0.451 138 R N 0.184 120.693 120.500 0.014 0.000 2.081 138 R HA -0.162 4.175 4.340 -0.005 0.000 0.235 138 R C 2.324 178.510 176.300 -0.190 0.000 1.131 138 R CA 1.644 57.677 56.100 -0.112 0.000 0.960 138 R CB -0.451 29.762 30.300 -0.146 0.000 0.856 138 R HN 0.486 nan 8.270 nan 0.000 0.436 139 A N 0.180 123.002 122.820 0.004 0.000 1.902 139 A HA -0.118 4.199 4.320 -0.005 0.000 0.217 139 A C 2.252 179.995 177.584 0.266 0.000 1.181 139 A CA 1.677 53.813 52.037 0.166 0.000 0.623 139 A CB -0.557 18.561 19.000 0.197 0.000 0.818 139 A HN 0.234 nan 8.150 nan 0.000 0.443 140 V N 0.102 120.123 119.914 0.178 0.000 2.270 140 V HA -0.239 3.877 4.120 -0.005 0.000 0.245 140 V C 2.581 178.784 176.094 0.181 0.000 1.043 140 V CA 1.917 64.335 62.300 0.196 0.000 1.014 140 V CB -0.769 31.037 31.823 -0.029 0.000 0.645 140 V HN 0.567 nan 8.190 nan 0.000 0.447 141 L N -0.585 120.675 121.223 0.061 0.000 2.046 141 L HA -0.190 4.146 4.340 -0.005 0.000 0.208 141 L C 2.803 179.681 176.870 0.015 0.000 1.077 141 L CA 1.711 56.566 54.840 0.024 0.000 0.747 141 L CB -0.628 41.412 42.059 -0.031 0.000 0.896 141 L HN 0.249 nan 8.230 nan 0.000 0.432 142 R N -0.106 120.378 120.500 -0.027 0.000 2.096 142 R HA -0.120 4.217 4.340 -0.005 0.000 0.235 142 R C 2.353 178.683 176.300 0.050 0.000 1.127 142 R CA 1.268 57.346 56.100 -0.037 0.000 0.968 142 R CB -0.416 29.786 30.300 -0.164 0.000 0.861 142 R HN 0.346 nan 8.270 nan 0.000 0.440 143 A N 0.799 123.698 122.820 0.132 0.000 2.067 143 A HA -0.045 4.272 4.320 -0.005 0.000 0.219 143 A C 1.789 179.388 177.584 0.026 0.000 1.158 143 A CA 0.907 53.009 52.037 0.109 0.000 0.661 143 A CB -0.170 18.919 19.000 0.149 0.000 0.801 143 A HN 0.188 nan 8.150 nan 0.000 0.452 144 L N -0.965 120.292 121.223 0.056 0.000 2.629 144 L HA 0.242 4.578 4.340 -0.005 0.000 0.230 144 L C 1.440 178.301 176.870 -0.015 0.000 1.151 144 L CA 0.382 55.224 54.840 0.002 0.000 0.924 144 L CB -0.224 41.861 42.059 0.045 0.000 1.137 144 L HN 0.528 nan 8.230 nan 0.000 0.457 145 G N 0.425 109.221 108.800 -0.007 0.000 2.160 145 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.251 145 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.251 145 G C 0.017 174.907 174.900 -0.016 0.000 1.008 145 G CA 0.131 45.223 45.100 -0.013 0.000 0.724 145 G HN 0.498 nan 8.290 nan 0.000 0.514 146 E N -0.559 119.629 120.200 -0.019 0.000 2.359 146 E HA 0.416 4.763 4.350 -0.005 0.000 0.266 146 E C -0.861 175.715 176.600 -0.040 0.000 0.920 146 E CA -1.078 55.306 56.400 -0.027 0.000 0.788 146 E CB 1.380 31.063 29.700 -0.028 0.000 1.279 146 E HN 0.157 nan 8.360 nan 0.000 0.438 147 D N -0.082 120.293 120.400 -0.042 0.000 2.450 147 D HA 0.072 4.708 4.640 -0.005 0.000 0.247 147 D C 0.689 176.948 176.300 -0.068 0.000 1.162 147 D CA 0.369 54.336 54.000 -0.054 0.000 0.879 147 D CB 0.656 41.429 40.800 -0.044 0.000 1.163 147 D HN 0.563 nan 8.370 nan 0.000 0.472 148 G N 3.622 112.362 108.800 -0.101 0.000 3.233 148 G HA2 0.129 4.086 3.960 -0.005 0.000 0.227 148 G HA3 0.129 4.086 3.960 -0.005 0.000 0.227 148 G C 0.313 175.161 174.900 -0.087 0.000 1.175 148 G CA -0.284 44.752 45.100 -0.107 0.000 0.781 148 G HN 0.461 nan 8.290 nan 0.000 0.542 149 L N 1.672 122.849 121.223 -0.076 0.000 2.265 149 L HA 0.557 4.894 4.340 -0.005 0.000 0.288 149 L C -0.031 176.807 176.870 -0.053 0.000 1.058 149 L CA -0.856 53.945 54.840 -0.065 0.000 0.809 149 L CB 1.388 43.404 42.059 -0.072 0.000 1.179 149 L HN -0.027 nan 8.230 nan 0.000 0.429 150 V N 1.667 121.552 119.914 -0.048 0.000 2.962 150 V HA 0.696 4.812 4.120 -0.005 0.000 0.313 150 V C -2.641 173.429 176.094 -0.039 0.000 1.099 150 V CA -2.408 59.868 62.300 -0.041 0.000 0.971 150 V CB 1.794 33.593 31.823 -0.041 0.000 1.028 150 V HN 0.474 nan 8.190 nan 0.000 0.430 151 P HA 0.385 nan 4.420 nan 0.000 0.269 151 P C -2.781 174.502 177.300 -0.028 0.000 1.215 151 P CA -1.127 61.959 63.100 -0.023 0.000 0.780 151 P CB -0.272 31.423 31.700 -0.009 0.000 0.898 152 P HA 0.089 nan 4.420 nan 0.000 0.268 152 P C 0.811 178.111 177.300 0.000 0.000 1.205 152 P CA 0.996 64.075 63.100 -0.036 0.000 0.771 152 P CB 0.191 31.892 31.700 0.001 0.000 0.858 153 G N 1.210 110.014 108.800 0.007 0.000 2.153 153 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.252 153 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.252 153 G C 0.282 175.211 174.900 0.048 0.000 0.994 153 G CA 0.416 45.547 45.100 0.052 0.000 0.698 153 G HN 0.799 nan 8.290 nan 0.000 0.521 154 S N -1.027 114.685 115.700 0.021 0.000 2.739 154 S HA 0.975 5.441 4.470 -0.005 0.000 0.306 154 S C 0.013 174.625 174.600 0.020 0.000 1.115 154 S CA 0.366 58.582 58.200 0.026 0.000 0.985 154 S CB 2.700 65.905 63.200 0.009 0.000 1.133 154 S HN 1.952 nan 8.310 nan 0.000 0.541 155 A N 0.093 122.935 122.820 0.036 0.000 2.527 155 A HA 0.864 5.181 4.320 -0.005 0.000 0.293 155 A C -0.652 176.924 177.584 -0.013 0.000 1.117 155 A CA -0.515 51.542 52.037 0.034 0.000 0.723 155 A CB 1.522 20.603 19.000 0.135 0.000 1.313 155 A HN 2.033 nan 8.150 nan 0.000 0.411 156 V N -2.000 117.868 119.914 -0.076 0.000 2.733 156 V HA 0.901 5.018 4.120 -0.005 0.000 0.306 156 V C -0.200 175.684 176.094 -0.349 0.000 1.084 156 V CA -0.287 61.904 62.300 -0.181 0.000 0.905 156 V CB 0.977 32.725 31.823 -0.126 0.000 1.010 156 V HN 1.994 nan 8.190 nan 0.000 0.424 157 A N 4.350 126.797 122.820 -0.621 0.000 2.317 157 A HA 0.987 5.303 4.320 -0.005 0.000 0.327 157 A C -0.143 177.164 177.584 -0.462 0.000 1.178 157 A CA -0.166 51.316 52.037 -0.926 0.000 0.817 157 A CB 1.531 19.452 19.000 -1.798 0.000 1.189 157 A HN 2.356 nan 8.150 nan 0.000 0.489 158 V N -0.477 119.259 119.914 -0.297 0.000 2.962 158 V HA 0.709 4.826 4.120 -0.005 0.000 0.313 158 V C -1.008 175.069 176.094 -0.028 0.000 1.099 158 V CA -0.843 61.395 62.300 -0.103 0.000 0.971 158 V CB 2.115 33.954 31.823 0.027 0.000 1.028 158 V HN 0.755 nan 8.190 nan 0.000 0.430 159 D N 3.691 124.095 120.400 0.006 0.000 2.499 159 D HA 0.171 4.808 4.640 -0.005 0.000 0.225 159 D C -0.400 175.946 176.300 0.076 0.000 1.124 159 D CA -0.399 53.621 54.000 0.034 0.000 0.938 159 D CB 0.364 41.157 40.800 -0.013 0.000 1.014 159 D HN 0.762 nan 8.370 nan 0.000 0.517 160 W N 5.697 126.956 121.300 -0.068 0.000 2.238 160 W HA 0.270 4.926 4.660 -0.006 0.000 0.321 160 W C -2.150 174.326 176.519 -0.072 0.000 1.293 160 W CA -1.768 55.534 57.345 -0.072 0.000 1.204 160 W CB 1.547 30.972 29.460 -0.058 0.000 1.167 160 W HN 0.341 nan 8.180 nan 0.000 0.553 161 P HA 0.285 nan 4.420 nan 0.000 0.239 161 P C -0.020 176.861 177.300 -0.698 0.000 1.880 161 P CA -0.042 62.172 63.100 -1.478 0.000 1.088 161 P CB 0.436 31.006 31.700 -1.884 0.000 1.721 162 R N 0.762 121.049 120.500 -0.354 0.000 2.167 162 R HA 0.242 4.578 4.340 -0.005 0.000 0.195 162 R C 0.827 177.043 176.300 -0.139 0.000 1.027 162 R CA 0.433 56.398 56.100 -0.224 0.000 1.114 162 R CB 0.365 30.570 30.300 -0.158 0.000 1.075 162 R HN 0.263 nan 8.270 nan 0.000 0.538 163 R N -0.809 119.641 120.500 -0.084 0.000 2.712 163 R HA 0.382 4.719 4.340 -0.005 0.000 0.272 163 R C -1.368 174.913 176.300 -0.032 0.000 1.032 163 R CA -0.863 55.204 56.100 -0.054 0.000 0.874 163 R CB 1.132 31.398 30.300 -0.057 0.000 1.256 163 R HN -0.211 nan 8.270 nan 0.000 0.468 164 V N 2.614 122.505 119.914 -0.039 0.000 2.546 164 V HA 0.193 4.310 4.120 -0.005 0.000 0.284 164 V C 0.959 177.002 176.094 -0.085 0.000 1.050 164 V CA -0.363 61.901 62.300 -0.059 0.000 0.981 164 V CB 1.207 32.997 31.823 -0.055 0.000 0.990 164 V HN 0.668 nan 8.190 nan 0.000 0.474 165 L N 4.462 125.604 121.223 -0.135 0.000 2.349 165 L HA 0.411 4.748 4.340 -0.005 0.000 0.200 165 L C 0.326 177.105 176.870 -0.150 0.000 1.064 165 L CA 0.721 55.476 54.840 -0.142 0.000 0.821 165 L CB 0.581 42.529 42.059 -0.185 0.000 1.027 165 L HN 0.490 nan 8.230 nan 0.000 0.476 166 V N -0.260 119.524 119.914 -0.217 0.000 3.167 166 V HA 0.410 4.526 4.120 -0.005 0.000 0.293 166 V C -1.591 174.393 176.094 -0.183 0.000 1.379 166 V CA -0.645 61.551 62.300 -0.173 0.000 1.019 166 V CB 2.589 34.319 31.823 -0.155 0.000 1.115 166 V HN 0.153 nan 8.190 nan 0.000 0.442 167 R N 3.847 124.287 120.500 -0.099 0.000 2.494 167 R HA 0.720 5.057 4.340 -0.005 0.000 0.305 167 R C -1.546 174.741 176.300 -0.023 0.000 0.959 167 R CA -0.762 55.296 56.100 -0.071 0.000 0.864 167 R CB 2.085 32.354 30.300 -0.052 0.000 1.159 167 R HN 0.506 nan 8.270 nan 0.000 0.446 168 L N 2.152 123.380 121.223 0.008 0.000 2.343 168 L HA 0.673 5.010 4.340 -0.005 0.000 0.278 168 L C -1.267 175.632 176.870 0.050 0.000 0.996 168 L CA -0.224 54.650 54.840 0.056 0.000 0.831 168 L CB 1.740 43.882 42.059 0.137 0.000 1.232 168 L HN 0.792 nan 8.230 nan 0.000 0.413 169 A N 5.843 128.687 122.820 0.039 0.000 2.365 169 A HA 0.889 5.205 4.320 -0.005 0.000 0.318 169 A C -1.417 176.190 177.584 0.038 0.000 1.091 169 A CA -0.558 51.498 52.037 0.033 0.000 0.763 169 A CB 1.151 20.162 19.000 0.017 0.000 1.248 169 A HN 0.706 nan 8.150 nan 0.000 0.442 170 L N 1.435 122.682 121.223 0.040 0.000 2.341 170 L HA 0.538 4.875 4.340 -0.005 0.000 0.267 170 L C -0.723 176.166 176.870 0.032 0.000 1.009 170 L CA -0.980 53.884 54.840 0.039 0.000 0.819 170 L CB 2.099 44.187 42.059 0.048 0.000 1.323 170 L HN 0.621 nan 8.230 nan 0.000 0.425 171 D N 0.000 120.417 120.400 0.028 0.000 6.856 171 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 171 D CA 0.000 54.014 54.000 0.024 0.000 0.868 171 D CB 0.000 40.812 40.800 0.020 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683