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 2o7m_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIKPNQ SYKFKHQLSL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDRG SVSDYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LDS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.473 175.510 -0.061 0.000 1.280 2 N CA 0.000 53.051 53.050 0.001 0.000 0.885 2 N CB 0.000 38.512 38.487 0.041 0.000 1.341 3 T N 0.535 115.020 114.554 -0.115 0.000 2.930 3 T HA 0.223 4.573 4.350 0.000 0.000 0.306 3 T C -0.228 174.208 174.700 -0.439 0.000 1.045 3 T CA 0.034 61.972 62.100 -0.270 0.000 1.134 3 T CB 0.106 68.793 68.868 -0.301 0.000 0.961 3 T HN 0.406 nan 8.240 nan 0.000 0.545 4 K N 3.776 123.958 120.400 -0.364 0.000 2.240 4 K HA 0.298 4.618 4.320 0.000 0.000 0.271 4 K C -1.172 175.242 176.600 -0.309 0.000 1.018 4 K CA -0.717 55.406 56.287 -0.274 0.000 0.874 4 K CB 0.532 32.972 32.500 -0.099 0.000 1.098 4 K HN 0.661 nan 8.250 nan 0.000 0.458 5 Y N 1.825 122.183 120.300 0.096 0.000 2.320 5 Y HA 0.102 4.652 4.550 0.000 0.000 0.324 5 Y C 0.975 176.949 175.900 0.124 0.000 1.190 5 Y CA -0.589 57.580 58.100 0.115 0.000 1.215 5 Y CB 0.594 39.223 38.460 0.282 0.000 1.221 5 Y HN 0.569 nan 8.280 nan 0.000 0.486 6 N N 2.652 121.510 118.700 0.263 0.000 2.492 6 N HA -0.075 4.665 4.740 0.000 0.000 0.262 6 N C 0.989 176.635 175.510 0.227 0.000 1.202 6 N CA 0.123 53.283 53.050 0.185 0.000 0.926 6 N CB 0.755 39.311 38.487 0.116 0.000 1.078 6 N HN 0.851 nan 8.380 nan 0.000 0.454 7 K N 3.582 124.052 120.400 0.118 0.000 2.097 7 K HA -0.126 4.195 4.320 0.000 0.000 0.205 7 K C 1.136 177.677 176.600 -0.099 0.000 1.050 7 K CA 1.292 57.583 56.287 0.007 0.000 0.938 7 K CB 0.121 32.624 32.500 0.006 0.000 0.718 7 K HN 0.630 nan 8.250 nan 0.000 0.442 8 E N -0.153 120.045 120.200 -0.004 0.000 2.150 8 E HA -0.188 4.162 4.350 0.000 0.000 0.193 8 E C 1.836 178.472 176.600 0.060 0.000 0.985 8 E CA 1.045 57.440 56.400 -0.009 0.000 0.814 8 E CB -0.234 29.482 29.700 0.028 0.000 0.752 8 E HN 0.372 nan 8.360 nan 0.000 0.466 9 F N 1.751 121.689 119.950 -0.021 0.000 2.171 9 F HA -0.164 4.364 4.527 0.000 0.000 0.300 9 F C 1.865 177.686 175.800 0.035 0.000 1.090 9 F CA 1.188 59.200 58.000 0.019 0.000 1.293 9 F CB -0.098 38.912 39.000 0.017 0.000 1.013 9 F HN -0.111 nan 8.300 nan 0.000 0.486 10 L N -0.169 120.972 121.223 -0.136 0.000 2.056 10 L HA -0.206 4.134 4.340 0.000 0.000 0.207 10 L C 2.523 179.163 176.870 -0.384 0.000 1.078 10 L CA 1.099 55.756 54.840 -0.305 0.000 0.749 10 L CB -0.734 41.254 42.059 -0.117 0.000 0.901 10 L HN 0.247 nan 8.230 nan 0.000 0.433 11 L N -1.475 119.458 121.223 -0.482 0.000 2.017 11 L HA -0.276 4.064 4.340 0.000 0.000 0.208 11 L C 2.618 179.404 176.870 -0.140 0.000 1.073 11 L CA 1.514 56.120 54.840 -0.389 0.000 0.745 11 L CB -0.587 41.279 42.059 -0.322 0.000 0.894 11 L HN 0.212 nan 8.230 nan 0.000 0.432 12 Y N -0.074 120.121 120.300 -0.176 0.000 2.145 12 Y HA -0.293 4.257 4.550 0.000 0.000 0.286 12 Y C 2.330 178.198 175.900 -0.054 0.000 1.145 12 Y CA 1.629 59.687 58.100 -0.071 0.000 1.148 12 Y CB -0.124 38.314 38.460 -0.037 0.000 0.981 12 Y HN 0.043 nan 8.280 nan 0.000 0.507 13 L N 0.741 121.891 121.223 -0.121 0.000 2.093 13 L HA -0.022 4.318 4.340 0.000 0.000 0.208 13 L C 2.492 179.330 176.870 -0.055 0.000 1.085 13 L CA 1.963 56.711 54.840 -0.153 0.000 0.755 13 L CB -1.394 40.397 42.059 -0.447 0.000 0.904 13 L HN 0.324 nan 8.230 nan 0.000 0.435 14 A N -0.590 122.177 122.820 -0.087 0.000 1.908 14 A HA -0.124 4.196 4.320 0.000 0.000 0.218 14 A C 2.346 179.924 177.584 -0.009 0.000 1.181 14 A CA 1.690 53.724 52.037 -0.004 0.000 0.627 14 A CB -1.552 17.483 19.000 0.059 0.000 0.818 14 A HN 0.506 nan 8.150 nan 0.000 0.445 15 G N -1.674 107.080 108.800 -0.076 0.000 2.422 15 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 15 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 15 G C 1.482 176.304 174.900 -0.128 0.000 1.146 15 G CA 1.043 46.080 45.100 -0.105 0.000 0.769 15 G HN 0.488 nan 8.290 nan 0.000 0.547 16 F N 0.993 120.776 119.950 -0.278 0.000 2.134 16 F HA -0.087 4.440 4.527 0.000 0.000 0.299 16 F C 2.718 178.477 175.800 -0.069 0.000 1.097 16 F CA 1.330 59.200 58.000 -0.217 0.000 1.264 16 F CB -0.031 38.842 39.000 -0.211 0.000 1.001 16 F HN 0.005 nan 8.300 nan 0.000 0.479 17 V N 0.228 120.308 119.914 0.276 0.000 2.343 17 V HA -0.301 3.819 4.120 0.000 0.000 0.247 17 V C 2.005 178.148 176.094 0.082 0.000 1.051 17 V CA 2.192 64.647 62.300 0.259 0.000 1.036 17 V CB -0.664 31.387 31.823 0.381 0.000 0.654 17 V HN 0.288 nan 8.190 nan 0.000 0.451 18 D N 0.508 120.922 120.400 0.023 0.000 2.144 18 D HA -0.111 4.529 4.640 0.000 0.000 0.199 18 D C 2.170 178.424 176.300 -0.076 0.000 0.984 18 D CA 1.655 55.643 54.000 -0.021 0.000 0.834 18 D CB -0.480 40.302 40.800 -0.031 0.000 0.955 18 D HN 0.474 nan 8.370 nan 0.000 0.465 19 G N -0.429 108.281 108.800 -0.150 0.000 2.394 19 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 19 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 19 G C 0.964 175.723 174.900 -0.236 0.000 1.176 19 G CA 0.848 45.812 45.100 -0.227 0.000 0.786 19 G HN 0.189 nan 8.290 nan 0.000 0.533 20 D N -1.435 118.800 120.400 -0.275 0.000 2.672 20 D HA 0.263 4.903 4.640 0.000 0.000 0.287 20 D C 0.766 177.034 176.300 -0.053 0.000 1.559 20 D CA 0.201 54.078 54.000 -0.205 0.000 0.796 20 D CB 0.170 40.764 40.800 -0.344 0.000 1.181 20 D HN 0.293 nan 8.370 nan 0.000 0.458 21 G N -0.815 107.996 108.800 0.018 0.000 2.521 21 G HA2 0.594 4.554 3.960 0.000 0.000 0.323 21 G HA3 0.594 4.554 3.960 0.000 0.000 0.323 21 G C -0.571 174.315 174.900 -0.024 0.000 1.211 21 G CA -0.406 44.714 45.100 0.033 0.000 0.979 21 G HN 0.059 nan 8.290 nan 0.000 0.490 22 S N -0.740 114.896 115.700 -0.106 0.000 2.571 22 S HA 0.494 4.964 4.470 0.000 0.000 0.284 22 S C -0.714 173.885 174.600 -0.002 0.000 1.128 22 S CA -0.322 57.847 58.200 -0.051 0.000 0.970 22 S CB 1.241 64.395 63.200 -0.077 0.000 1.039 22 S HN 0.440 nan 8.310 nan 0.000 0.485 23 I N 4.184 124.806 120.570 0.087 0.000 2.390 23 I HA 0.495 4.665 4.170 0.000 0.000 0.283 23 I C -0.925 175.243 176.117 0.085 0.000 1.016 23 I CA -0.259 61.133 61.300 0.154 0.000 1.151 23 I CB 0.891 38.999 38.000 0.181 0.000 1.293 23 I HN 0.432 nan 8.210 nan 0.000 0.458 24 I N 5.000 125.616 120.570 0.077 0.000 2.608 24 I HA 0.735 4.906 4.170 0.000 0.000 0.295 24 I C -0.329 175.823 176.117 0.058 0.000 1.049 24 I CA -0.523 60.807 61.300 0.049 0.000 1.063 24 I CB 2.333 40.349 38.000 0.026 0.000 1.248 24 I HN 0.577 nan 8.210 nan 0.000 0.424 25 A N 5.244 128.093 122.820 0.048 0.000 2.435 25 A HA 0.862 5.182 4.320 0.000 0.000 0.304 25 A C -1.186 176.417 177.584 0.031 0.000 1.064 25 A CA -0.479 51.587 52.037 0.049 0.000 0.727 25 A CB 1.876 20.910 19.000 0.057 0.000 1.284 25 A HN 0.695 nan 8.150 nan 0.000 0.415 26 Q N 0.703 120.520 119.800 0.028 0.000 2.416 26 Q HA 0.560 4.900 4.340 0.000 0.000 0.281 26 Q C -1.537 174.472 176.000 0.016 0.000 1.067 26 Q CA -0.744 55.071 55.803 0.019 0.000 0.809 26 Q CB 2.628 31.381 28.738 0.025 0.000 1.418 26 Q HN 0.607 nan 8.270 nan 0.000 0.411 27 I N 2.274 122.853 120.570 0.014 0.000 2.418 27 I HA 0.425 4.595 4.170 0.000 0.000 0.287 27 I C -0.697 175.475 176.117 0.091 0.000 1.008 27 I CA -0.465 60.858 61.300 0.039 0.000 1.104 27 I CB 1.522 39.508 38.000 -0.023 0.000 1.264 27 I HN 0.513 nan 8.210 nan 0.000 0.438 28 K N 6.823 127.288 120.400 0.108 0.000 2.318 28 K HA 0.568 4.888 4.320 0.000 0.000 0.249 28 K C -2.647 174.016 176.600 0.106 0.000 0.942 28 K CA -1.778 54.568 56.287 0.098 0.000 0.808 28 K CB 2.073 34.595 32.500 0.036 0.000 1.189 28 K HN 0.196 nan 8.250 nan 0.000 0.428 29 P HA 0.010 nan 4.420 nan 0.000 0.268 29 P C -1.075 176.152 177.300 -0.122 0.000 1.205 29 P CA -0.060 62.924 63.100 -0.193 0.000 0.771 29 P CB 0.406 32.023 31.700 -0.139 0.000 0.858 30 N N 2.384 120.996 118.700 -0.147 0.000 2.616 30 N HA 0.018 4.759 4.740 0.000 0.000 0.281 30 N C 0.514 176.047 175.510 0.038 0.000 1.145 30 N CA -0.246 52.799 53.050 -0.008 0.000 0.919 30 N CB 1.116 39.622 38.487 0.031 0.000 1.509 30 N HN 0.103 nan 8.380 nan 0.000 0.537 31 Q N 0.839 120.650 119.800 0.018 0.000 2.234 31 Q HA -0.026 4.314 4.340 0.000 0.000 0.206 31 Q C 1.207 177.222 176.000 0.025 0.000 0.980 31 Q CA 1.447 57.255 55.803 0.007 0.000 0.869 31 Q CB -0.009 28.725 28.738 -0.007 0.000 0.912 31 Q HN 0.695 nan 8.270 nan 0.000 0.436 32 S N -1.028 114.709 115.700 0.062 0.000 2.561 32 S HA 0.011 4.481 4.470 0.000 0.000 0.225 32 S C 0.378 174.906 174.600 -0.120 0.000 0.977 32 S CA -0.012 58.170 58.200 -0.030 0.000 0.926 32 S CB -0.193 62.970 63.200 -0.061 0.000 0.769 32 S HN 0.229 nan 8.310 nan 0.000 0.533 33 Y N 2.022 122.268 120.300 -0.089 0.000 2.320 33 Y HA 0.315 4.865 4.550 0.000 0.000 0.324 33 Y C 1.613 177.380 175.900 -0.221 0.000 1.190 33 Y CA -0.869 57.151 58.100 -0.134 0.000 1.215 33 Y CB 0.835 39.242 38.460 -0.088 0.000 1.221 33 Y HN -0.110 nan 8.280 nan 0.000 0.486 34 K N 1.162 121.406 120.400 -0.261 0.000 2.160 34 K HA -0.162 4.159 4.320 0.000 0.000 0.206 34 K C 0.181 176.441 176.600 -0.567 0.000 1.047 34 K CA 1.797 57.773 56.287 -0.519 0.000 0.930 34 K CB -0.091 31.902 32.500 -0.846 0.000 0.720 34 K HN 0.614 nan 8.250 nan 0.000 0.450 35 F N 1.056 120.899 119.950 -0.178 0.000 2.708 35 F HA 0.320 4.847 4.527 0.000 0.000 0.300 35 F C -0.052 175.769 175.800 0.035 0.000 1.118 35 F CA -0.543 57.343 58.000 -0.191 0.000 1.307 35 F CB 0.818 39.482 39.000 -0.560 0.000 0.986 35 F HN -0.100 nan 8.300 nan 0.000 0.522 36 K N -0.521 119.951 120.400 0.121 0.000 3.341 36 K HA -0.257 4.063 4.320 0.000 0.000 0.305 36 K C -0.948 175.534 176.600 -0.197 0.000 1.270 36 K CA 0.840 57.137 56.287 0.017 0.000 0.897 36 K CB -2.500 29.989 32.500 -0.017 0.000 1.264 36 K HN 0.495 nan 8.250 nan 0.000 0.468 37 H N -0.394 118.724 119.070 0.081 0.000 3.012 37 H HA 0.409 4.965 4.556 0.000 0.000 0.367 37 H C -0.186 175.094 175.328 -0.080 0.000 1.211 37 H CA -0.827 55.274 56.048 0.087 0.000 1.139 37 H CB 1.514 31.448 29.762 0.287 0.000 1.838 37 H HN 0.191 nan 8.280 nan 0.000 0.550 38 Q N 1.590 121.319 119.800 -0.119 0.000 2.353 38 Q HA 0.539 4.879 4.340 0.000 0.000 0.268 38 Q C -1.387 174.573 176.000 -0.066 0.000 1.045 38 Q CA -1.255 54.277 55.803 -0.451 0.000 0.811 38 Q CB 2.693 30.845 28.738 -0.977 0.000 1.305 38 Q HN 0.458 nan 8.270 nan 0.000 0.447 39 L N 1.801 123.043 121.223 0.033 0.000 2.349 39 L HA 0.481 4.821 4.340 0.000 0.000 0.275 39 L C -0.945 175.952 176.870 0.044 0.000 1.115 39 L CA 0.510 55.385 54.840 0.058 0.000 0.820 39 L CB 1.574 43.698 42.059 0.108 0.000 1.135 39 L HN 0.787 nan 8.230 nan 0.000 0.445 40 S N 5.196 120.924 115.700 0.047 0.000 2.532 40 S HA 0.732 5.203 4.470 0.000 0.000 0.299 40 S C -0.933 173.708 174.600 0.068 0.000 1.105 40 S CA -0.523 57.712 58.200 0.058 0.000 1.018 40 S CB 1.239 64.467 63.200 0.046 0.000 1.021 40 S HN 0.533 nan 8.310 nan 0.000 0.483 41 L N 2.713 123.987 121.223 0.085 0.000 2.385 41 L HA 0.654 4.994 4.340 0.000 0.000 0.273 41 L C -0.667 176.264 176.870 0.101 0.000 0.990 41 L CA -0.438 54.460 54.840 0.097 0.000 0.821 41 L CB 2.339 44.468 42.059 0.116 0.000 1.279 41 L HN 0.553 nan 8.230 nan 0.000 0.412 42 T N 2.095 116.709 114.554 0.100 0.000 2.991 42 T HA 0.377 4.727 4.350 0.000 0.000 0.303 42 T C -1.037 173.747 174.700 0.140 0.000 1.015 42 T CA -0.418 61.732 62.100 0.082 0.000 1.007 42 T CB 1.478 70.358 68.868 0.019 0.000 1.034 42 T HN 0.261 nan 8.240 nan 0.000 0.446 43 F N 3.427 123.391 119.950 0.023 0.000 2.415 43 F HA 0.656 5.183 4.527 0.000 0.000 0.348 43 F C -0.013 175.787 175.800 -0.001 0.000 1.119 43 F CA -0.508 57.532 58.000 0.065 0.000 1.069 43 F CB 1.106 40.200 39.000 0.157 0.000 1.124 43 F HN 0.534 nan 8.300 nan 0.000 0.472 44 Q N 5.321 124.683 119.800 -0.730 0.000 2.331 44 Q HA 0.683 5.023 4.340 0.000 0.000 0.272 44 Q C -2.213 173.474 176.000 -0.521 0.000 1.062 44 Q CA -0.809 54.695 55.803 -0.498 0.000 0.806 44 Q CB 2.377 30.963 28.738 -0.252 0.000 1.312 44 Q HN 0.640 nan 8.270 nan 0.000 0.431 45 V N 2.569 122.329 119.914 -0.256 0.000 2.656 45 V HA 0.601 4.721 4.120 0.000 0.000 0.307 45 V C -0.648 175.454 176.094 0.014 0.000 1.051 45 V CA -0.463 61.801 62.300 -0.060 0.000 0.893 45 V CB 2.329 34.153 31.823 0.001 0.000 0.999 45 V HN 0.889 nan 8.190 nan 0.000 0.426 46 T N 4.463 119.050 114.554 0.055 0.000 2.863 46 T HA 0.651 5.001 4.350 0.000 0.000 0.285 46 T C -0.952 173.777 174.700 0.048 0.000 1.009 46 T CA -0.593 61.524 62.100 0.027 0.000 0.989 46 T CB 1.655 70.518 68.868 -0.007 0.000 1.004 46 T HN 0.560 nan 8.240 nan 0.000 0.455 47 Q N 1.216 121.025 119.800 0.015 0.000 2.456 47 Q HA 0.395 4.735 4.340 0.000 0.000 0.284 47 Q C -0.717 175.269 176.000 -0.023 0.000 1.061 47 Q CA -0.894 54.898 55.803 -0.018 0.000 0.799 47 Q CB 2.500 31.200 28.738 -0.063 0.000 1.445 47 Q HN 0.543 nan 8.270 nan 0.000 0.411 48 K N 0.255 120.637 120.400 -0.031 0.000 2.469 48 K HA 0.030 4.350 4.320 0.000 0.000 0.274 48 K C 1.075 177.670 176.600 -0.008 0.000 0.983 48 K CA 0.333 56.612 56.287 -0.015 0.000 0.974 48 K CB 0.413 32.908 32.500 -0.009 0.000 0.913 48 K HN 0.493 nan 8.250 nan 0.000 0.493 49 T N 2.135 116.695 114.554 0.010 0.000 2.849 49 T HA -0.180 4.170 4.350 0.000 0.000 0.270 49 T C 1.590 176.318 174.700 0.046 0.000 1.066 49 T CA 1.542 63.657 62.100 0.025 0.000 1.130 49 T CB -0.107 68.780 68.868 0.031 0.000 0.864 49 T HN 0.631 nan 8.240 nan 0.000 0.481 50 Q N 0.506 120.337 119.800 0.053 0.000 2.369 50 Q HA 0.037 4.377 4.340 0.000 0.000 0.206 50 Q C 1.523 177.610 176.000 0.144 0.000 0.963 50 Q CA 0.887 56.752 55.803 0.102 0.000 0.894 50 Q CB -0.124 28.670 28.738 0.093 0.000 0.965 50 Q HN 0.321 nan 8.270 nan 0.000 0.475 51 R N 0.471 120.978 120.500 0.012 0.000 2.633 51 R HA 0.234 4.574 4.340 0.000 0.000 0.348 51 R C 1.382 177.467 176.300 -0.358 0.000 1.100 51 R CA -0.239 55.725 56.100 -0.226 0.000 1.068 51 R CB 0.284 30.418 30.300 -0.276 0.000 1.351 51 R HN 0.175 nan 8.270 nan 0.000 0.575 52 R N 1.461 121.901 120.500 -0.100 0.000 2.127 52 R HA -0.152 4.188 4.340 0.000 0.000 0.238 52 R C 1.765 178.046 176.300 -0.031 0.000 1.134 52 R CA 1.834 57.912 56.100 -0.038 0.000 0.975 52 R CB -0.128 30.201 30.300 0.048 0.000 0.865 52 R HN 0.486 nan 8.270 nan 0.000 0.447 53 W N -0.140 121.217 121.300 0.095 0.000 2.313 53 W HA -0.271 4.390 4.660 0.000 0.000 0.293 53 W C 1.420 177.992 176.519 0.089 0.000 1.216 53 W CA 0.467 57.859 57.345 0.078 0.000 1.223 53 W CB -1.218 28.283 29.460 0.068 0.000 1.138 53 W HN 0.083 nan 8.180 nan 0.000 0.535 54 F N 2.005 121.422 119.950 -0.888 0.000 2.186 54 F HA -0.100 4.427 4.527 0.000 0.000 0.299 54 F C 2.362 177.947 175.800 -0.358 0.000 1.090 54 F CA 2.047 59.577 58.000 -0.784 0.000 1.307 54 F CB -0.494 37.874 39.000 -1.052 0.000 1.019 54 F HN -0.246 nan 8.300 nan 0.000 0.489 55 L N -0.430 120.699 121.223 -0.157 0.000 2.068 55 L HA -0.150 4.190 4.340 0.000 0.000 0.204 55 L C 2.129 178.935 176.870 -0.107 0.000 1.076 55 L CA 1.132 55.894 54.840 -0.130 0.000 0.753 55 L CB -0.856 41.212 42.059 0.014 0.000 0.910 55 L HN 0.006 nan 8.230 nan 0.000 0.439 56 D N 0.421 120.812 120.400 -0.015 0.000 2.178 56 D HA -0.200 4.440 4.640 0.000 0.000 0.201 56 D C 2.092 178.380 176.300 -0.020 0.000 0.980 56 D CA 1.125 55.143 54.000 0.031 0.000 0.842 56 D CB 0.046 40.897 40.800 0.085 0.000 0.948 56 D HN 0.253 nan 8.370 nan 0.000 0.472 57 K N 0.283 120.651 120.400 -0.052 0.000 2.097 57 K HA -0.138 4.182 4.320 0.000 0.000 0.206 57 K C 2.011 178.475 176.600 -0.228 0.000 1.049 57 K CA 0.462 56.691 56.287 -0.096 0.000 0.933 57 K CB 0.008 32.484 32.500 -0.040 0.000 0.717 57 K HN -0.041 nan 8.250 nan 0.000 0.442 58 L N 0.791 121.774 121.223 -0.400 0.000 2.083 58 L HA -0.138 4.202 4.340 0.000 0.000 0.209 58 L C 2.158 178.776 176.870 -0.420 0.000 1.083 58 L CA 1.230 55.750 54.840 -0.533 0.000 0.752 58 L CB -0.614 40.895 42.059 -0.916 0.000 0.899 58 L HN 0.006 nan 8.230 nan 0.000 0.433 59 V N -0.333 119.449 119.914 -0.220 0.000 2.332 59 V HA -0.317 3.803 4.120 0.000 0.000 0.248 59 V C 2.371 178.460 176.094 -0.008 0.000 1.055 59 V CA 1.969 64.292 62.300 0.038 0.000 1.038 59 V CB -0.586 31.320 31.823 0.138 0.000 0.651 59 V HN 0.429 nan 8.190 nan 0.000 0.450 60 D N -0.235 120.139 120.400 -0.044 0.000 2.117 60 D HA -0.198 4.443 4.640 0.000 0.000 0.197 60 D C 2.173 178.424 176.300 -0.082 0.000 0.987 60 D CA 1.654 55.628 54.000 -0.043 0.000 0.829 60 D CB 0.031 40.806 40.800 -0.042 0.000 0.961 60 D HN 0.552 nan 8.370 nan 0.000 0.460 61 E N -0.220 119.889 120.200 -0.152 0.000 2.122 61 E HA 0.025 4.375 4.350 0.000 0.000 0.190 61 E C 2.142 178.618 176.600 -0.207 0.000 0.977 61 E CA 0.716 56.963 56.400 -0.254 0.000 0.820 61 E CB -0.265 29.212 29.700 -0.372 0.000 0.770 61 E HN 0.354 nan 8.360 nan 0.000 0.462 62 I N -0.578 119.908 120.570 -0.139 0.000 2.761 62 I HA 0.081 4.251 4.170 0.000 0.000 0.261 62 I C 1.716 177.924 176.117 0.153 0.000 1.198 62 I CA 0.775 62.056 61.300 -0.032 0.000 1.482 62 I CB -0.172 37.689 38.000 -0.232 0.000 1.100 62 I HN 0.444 nan 8.210 nan 0.000 0.445 63 G N 1.448 110.293 108.800 0.074 0.000 2.205 63 G HA2 -0.246 3.715 3.960 0.000 0.000 0.261 63 G HA3 -0.246 3.715 3.960 0.000 0.000 0.261 63 G C 0.372 175.333 174.900 0.101 0.000 0.980 63 G CA 0.354 45.503 45.100 0.082 0.000 0.632 63 G HN 0.407 nan 8.290 nan 0.000 0.533 64 V N -3.933 116.059 119.914 0.131 0.000 3.206 64 V HA 1.029 5.150 4.120 0.000 0.000 0.305 64 V C 0.743 176.950 176.094 0.188 0.000 1.257 64 V CA 0.022 62.406 62.300 0.140 0.000 1.057 64 V CB 1.266 33.168 31.823 0.131 0.000 1.075 64 V HN 2.281 nan 8.190 nan 0.000 0.443 65 G N 0.417 109.301 108.800 0.141 0.000 2.592 65 G HA2 0.344 4.304 3.960 0.000 0.000 0.684 65 G HA3 0.344 4.304 3.960 0.000 0.000 0.684 65 G C -1.317 173.647 174.900 0.107 0.000 1.291 65 G CA 0.334 45.436 45.100 0.003 0.000 0.891 65 G HN 2.645 nan 8.290 nan 0.000 0.544 66 Y N -3.634 116.544 120.300 -0.205 0.000 2.670 66 Y HA 0.771 5.322 4.550 0.000 0.000 0.334 66 Y C -0.537 175.332 175.900 -0.052 0.000 1.185 66 Y CA -1.508 56.559 58.100 -0.055 0.000 1.053 66 Y CB 1.135 39.566 38.460 -0.048 0.000 1.298 66 Y HN 0.852 nan 8.280 nan 0.000 0.459 67 V N 2.780 122.771 119.914 0.128 0.000 2.459 67 V HA 0.660 4.780 4.120 0.000 0.000 0.295 67 V C -0.587 175.586 176.094 0.132 0.000 1.029 67 V CA -0.818 61.516 62.300 0.055 0.000 0.874 67 V CB 1.499 33.383 31.823 0.101 0.000 0.985 67 V HN 0.864 nan 8.190 nan 0.000 0.438 68 R N 1.743 122.275 120.500 0.053 0.000 2.670 68 R HA 0.711 5.051 4.340 0.000 0.000 0.289 68 R C -1.485 174.848 176.300 0.055 0.000 0.965 68 R CA -0.866 55.297 56.100 0.106 0.000 0.899 68 R CB 1.716 32.112 30.300 0.159 0.000 1.173 68 R HN 0.432 nan 8.270 nan 0.000 0.456 69 D N 2.249 122.684 120.400 0.058 0.000 2.264 69 D HA 0.281 4.921 4.640 0.000 0.000 0.250 69 D C 0.058 176.378 176.300 0.033 0.000 1.113 69 D CA -0.290 53.734 54.000 0.041 0.000 0.871 69 D CB 1.490 42.315 40.800 0.041 0.000 1.167 69 D HN 0.447 nan 8.370 nan 0.000 0.447 70 R N 1.004 121.518 120.500 0.022 0.000 2.893 70 R HA 0.534 4.875 4.340 0.000 0.000 0.159 70 R C 1.496 177.806 176.300 0.017 0.000 1.366 70 R CA -0.718 55.393 56.100 0.018 0.000 0.929 70 R CB -0.418 29.889 30.300 0.011 0.000 1.796 70 R HN 0.394 nan 8.270 nan 0.000 0.464 71 G N 0.230 109.038 108.800 0.012 0.000 2.561 71 G HA2 -0.183 3.778 3.960 0.000 0.000 0.208 71 G HA3 -0.183 3.778 3.960 0.000 0.000 0.208 71 G C 1.054 175.962 174.900 0.014 0.000 1.510 71 G CA 0.650 45.758 45.100 0.013 0.000 0.941 71 G HN 0.522 nan 8.290 nan 0.000 0.478 72 S N -0.334 115.373 115.700 0.010 0.000 2.603 72 S HA 0.269 4.739 4.470 0.000 0.000 0.220 72 S C 0.674 175.279 174.600 0.009 0.000 0.967 72 S CA 0.411 58.618 58.200 0.011 0.000 0.920 72 S CB -0.569 62.635 63.200 0.007 0.000 0.773 72 S HN 0.943 nan 8.310 nan 0.000 0.529 73 V N -2.676 117.242 119.914 0.007 0.000 3.074 73 V HA 0.922 5.042 4.120 0.000 0.000 0.314 73 V C -0.670 175.428 176.094 0.007 0.000 1.117 73 V CA -0.772 61.530 62.300 0.003 0.000 1.014 73 V CB 1.852 33.673 31.823 -0.003 0.000 1.057 73 V HN 0.130 nan 8.190 nan 0.000 0.438 74 S N 0.808 116.511 115.700 0.005 0.000 2.595 74 S HA 0.691 5.161 4.470 0.000 0.000 0.281 74 S C -1.708 172.890 174.600 -0.002 0.000 1.117 74 S CA -0.751 57.453 58.200 0.008 0.000 0.873 74 S CB 1.850 65.061 63.200 0.019 0.000 1.108 74 S HN 0.953 nan 8.310 nan 0.000 0.477 75 D N 0.920 121.309 120.400 -0.019 0.000 2.457 75 D HA 0.279 4.919 4.640 0.000 0.000 0.240 75 D C -1.283 174.981 176.300 -0.060 0.000 1.041 75 D CA -0.307 53.664 54.000 -0.049 0.000 0.861 75 D CB 1.667 42.402 40.800 -0.108 0.000 1.394 75 D HN 0.505 nan 8.370 nan 0.000 0.473 76 Y N 1.297 121.492 120.300 -0.173 0.000 2.313 76 Y HA 0.490 5.040 4.550 0.000 0.000 0.332 76 Y C -0.848 174.866 175.900 -0.311 0.000 1.071 76 Y CA -0.225 57.739 58.100 -0.227 0.000 1.169 76 Y CB 0.577 38.933 38.460 -0.174 0.000 1.192 76 Y HN 0.259 nan 8.280 nan 0.000 0.487 77 I N 7.448 127.307 120.570 -1.185 0.000 2.466 77 I HA 0.287 4.458 4.170 0.000 0.000 0.289 77 I C -1.567 173.952 176.117 -0.997 0.000 1.026 77 I CA -0.918 59.789 61.300 -0.987 0.000 1.078 77 I CB 1.873 39.274 38.000 -0.999 0.000 1.249 77 I HN 0.512 nan 8.210 nan 0.000 0.429 78 L N 6.386 127.318 121.223 -0.485 0.000 2.343 78 L HA 0.524 4.864 4.340 0.000 0.000 0.278 78 L C 0.449 177.326 176.870 0.012 0.000 0.996 78 L CA 0.408 55.140 54.840 -0.180 0.000 0.831 78 L CB 1.559 43.619 42.059 0.001 0.000 1.232 78 L HN 0.662 nan 8.230 nan 0.000 0.413 79 S N 1.226 116.963 115.700 0.061 0.000 2.733 79 S HA 0.341 4.811 4.470 0.000 0.000 0.247 79 S C 0.177 174.849 174.600 0.120 0.000 1.043 79 S CA -0.441 57.821 58.200 0.104 0.000 1.066 79 S CB -0.161 63.104 63.200 0.109 0.000 1.045 79 S HN 0.645 nan 8.310 nan 0.000 0.586 80 E N 1.754 122.026 120.200 0.120 0.000 2.344 80 E HA 0.214 4.564 4.350 0.000 0.000 0.270 80 E C 0.654 177.334 176.600 0.132 0.000 1.021 80 E CA -0.397 56.073 56.400 0.117 0.000 0.887 80 E CB 0.627 30.393 29.700 0.109 0.000 0.997 80 E HN 0.150 nan 8.360 nan 0.000 0.429 81 I N 3.156 123.803 120.570 0.129 0.000 2.142 81 I HA -0.261 3.909 4.170 0.000 0.000 0.240 81 I C 1.928 178.143 176.117 0.164 0.000 1.078 81 I CA 1.647 63.034 61.300 0.145 0.000 1.343 81 I CB -0.721 37.355 38.000 0.127 0.000 1.046 81 I HN 0.490 nan 8.210 nan 0.000 0.405 82 K N 0.521 121.001 120.400 0.133 0.000 2.001 82 K HA -0.104 4.216 4.320 0.000 0.000 0.208 82 K C -0.367 176.341 176.600 0.180 0.000 1.048 82 K CA 1.482 57.849 56.287 0.133 0.000 0.932 82 K CB -1.379 31.172 32.500 0.086 0.000 0.715 82 K HN 0.274 nan 8.250 nan 0.000 0.437 83 P HA -0.151 nan 4.420 nan 0.000 0.217 83 P C 1.231 178.682 177.300 0.252 0.000 1.150 83 P CA 0.824 64.046 63.100 0.202 0.000 0.832 83 P CB 0.101 31.901 31.700 0.167 0.000 0.787 84 L N -0.452 120.905 121.223 0.222 0.000 2.012 84 L HA -0.198 4.142 4.340 0.000 0.000 0.210 84 L C 2.573 179.580 176.870 0.229 0.000 1.073 84 L CA 1.973 56.957 54.840 0.240 0.000 0.748 84 L CB -1.606 40.574 42.059 0.201 0.000 0.891 84 L HN 0.057 nan 8.230 nan 0.000 0.431 85 H N -0.689 118.463 119.070 0.137 0.000 2.319 85 H HA -0.205 4.352 4.556 0.000 0.000 0.299 85 H C 2.088 177.476 175.328 0.100 0.000 1.092 85 H CA 2.060 58.166 56.048 0.097 0.000 1.302 85 H CB -0.029 29.780 29.762 0.078 0.000 1.373 85 H HN 0.493 nan 8.280 nan 0.000 0.497 86 N N 0.074 118.944 118.700 0.282 0.000 2.120 86 N HA -0.185 4.555 4.740 0.000 0.000 0.188 86 N C 2.000 177.656 175.510 0.242 0.000 1.024 86 N CA 1.496 54.694 53.050 0.246 0.000 0.852 86 N CB -0.660 37.978 38.487 0.251 0.000 1.003 86 N HN 0.268 nan 8.380 nan 0.000 0.424 87 F N 0.857 120.895 119.950 0.147 0.000 2.075 87 F HA 0.026 4.554 4.527 0.000 0.000 0.297 87 F C 1.841 177.604 175.800 -0.062 0.000 1.113 87 F CA 1.290 59.338 58.000 0.080 0.000 1.218 87 F CB -0.452 38.520 39.000 -0.046 0.000 0.984 87 F HN 0.063 nan 8.300 nan 0.000 0.472 88 L N -0.450 120.596 121.223 -0.296 0.000 2.141 88 L HA -0.181 4.159 4.340 0.000 0.000 0.209 88 L C 2.280 178.946 176.870 -0.341 0.000 1.094 88 L CA 1.478 56.068 54.840 -0.417 0.000 0.763 88 L CB -1.141 40.796 42.059 -0.204 0.000 0.908 88 L HN 0.166 nan 8.230 nan 0.000 0.437 89 T N -0.739 113.646 114.554 -0.282 0.000 2.759 89 T HA -0.242 4.108 4.350 0.000 0.000 0.269 89 T C 1.886 176.485 174.700 -0.169 0.000 1.042 89 T CA 1.388 63.350 62.100 -0.230 0.000 1.140 89 T CB -0.121 68.644 68.868 -0.170 0.000 0.864 89 T HN 0.421 nan 8.240 nan 0.000 0.455 90 Q N -0.329 119.394 119.800 -0.129 0.000 2.245 90 Q HA 0.143 4.483 4.340 0.000 0.000 0.201 90 Q C 2.145 178.098 176.000 -0.078 0.000 0.955 90 Q CA 0.599 56.383 55.803 -0.032 0.000 0.870 90 Q CB -0.093 28.741 28.738 0.161 0.000 0.945 90 Q HN 0.315 nan 8.270 nan 0.000 0.461 91 L N 0.725 121.764 121.223 -0.307 0.000 2.209 91 L HA -0.095 4.245 4.340 0.000 0.000 0.207 91 L C 2.361 179.125 176.870 -0.176 0.000 1.094 91 L CA 1.262 55.946 54.840 -0.261 0.000 0.790 91 L CB -0.303 41.351 42.059 -0.675 0.000 0.932 91 L HN 0.139 nan 8.230 nan 0.000 0.447 92 Q N 0.574 120.222 119.800 -0.253 0.000 2.112 92 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 92 Q C -0.613 175.226 176.000 -0.267 0.000 0.987 92 Q CA 2.421 58.089 55.803 -0.224 0.000 0.858 92 Q CB -1.439 27.169 28.738 -0.215 0.000 0.905 92 Q HN 0.328 nan 8.270 nan 0.000 0.420 93 P HA -0.102 nan 4.420 nan 0.000 0.223 93 P C 0.431 177.338 177.300 -0.655 0.000 1.144 93 P CA 1.130 63.873 63.100 -0.595 0.000 0.783 93 P CB -0.284 30.883 31.700 -0.890 0.000 0.771 94 F N -2.127 117.773 119.950 -0.083 0.000 2.746 94 F HA 0.188 4.715 4.527 0.000 0.000 0.297 94 F C 1.212 176.971 175.800 -0.068 0.000 1.113 94 F CA -0.401 57.558 58.000 -0.069 0.000 1.367 94 F CB -0.748 38.209 39.000 -0.072 0.000 1.111 94 F HN -0.241 nan 8.300 nan 0.000 0.590 95 L N 1.283 122.520 121.223 0.023 0.000 2.416 95 L HA 0.114 4.454 4.340 0.000 0.000 0.272 95 L C 1.189 178.052 176.870 -0.012 0.000 1.161 95 L CA 0.282 55.125 54.840 0.004 0.000 0.845 95 L CB 0.914 42.958 42.059 -0.026 0.000 1.119 95 L HN 0.109 nan 8.230 nan 0.000 0.464 96 K N 2.694 123.090 120.400 -0.006 0.000 2.435 96 K HA 0.231 4.552 4.320 0.000 0.000 0.199 96 K C 1.216 177.805 176.600 -0.019 0.000 1.153 96 K CA 0.227 56.506 56.287 -0.014 0.000 0.974 96 K CB 0.660 33.155 32.500 -0.008 0.000 0.997 96 K HN 0.534 nan 8.250 nan 0.000 0.547 97 L N 0.188 121.401 121.223 -0.017 0.000 2.577 97 L HA 0.159 4.499 4.340 0.000 0.000 0.225 97 L C 1.163 178.025 176.870 -0.014 0.000 1.053 97 L CA 0.402 55.231 54.840 -0.018 0.000 0.866 97 L CB 0.443 42.489 42.059 -0.022 0.000 1.132 97 L HN -0.072 nan 8.230 nan 0.000 0.486 98 K N -0.141 120.256 120.400 -0.006 0.000 2.455 98 K HA 0.102 4.422 4.320 0.000 0.000 0.206 98 K C 1.207 177.802 176.600 -0.010 0.000 1.027 98 K CA -0.125 56.164 56.287 0.004 0.000 1.113 98 K CB 0.808 33.329 32.500 0.035 0.000 0.850 98 K HN 0.166 nan 8.250 nan 0.000 0.503 99 Q N 1.660 121.442 119.800 -0.029 0.000 2.124 99 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 99 Q C 1.335 177.298 176.000 -0.062 0.000 0.977 99 Q CA 1.573 57.343 55.803 -0.055 0.000 0.850 99 Q CB 0.236 28.934 28.738 -0.066 0.000 0.901 99 Q HN 0.191 nan 8.270 nan 0.000 0.429 100 K N -0.231 120.138 120.400 -0.051 0.000 2.097 100 K HA -0.182 4.138 4.320 0.000 0.000 0.205 100 K C 2.132 178.698 176.600 -0.057 0.000 1.050 100 K CA 1.431 57.682 56.287 -0.060 0.000 0.938 100 K CB 0.070 32.542 32.500 -0.047 0.000 0.718 100 K HN 0.143 nan 8.250 nan 0.000 0.442 101 Q N 0.304 120.087 119.800 -0.029 0.000 2.084 101 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 101 Q C 2.062 178.052 176.000 -0.018 0.000 0.978 101 Q CA 1.877 57.674 55.803 -0.010 0.000 0.844 101 Q CB -0.278 28.472 28.738 0.021 0.000 0.898 101 Q HN 0.357 nan 8.270 nan 0.000 0.426 102 A N 0.877 123.681 122.820 -0.027 0.000 1.902 102 A HA -0.199 4.121 4.320 0.000 0.000 0.217 102 A C 1.797 179.326 177.584 -0.091 0.000 1.181 102 A CA 1.577 53.585 52.037 -0.047 0.000 0.623 102 A CB -0.529 18.422 19.000 -0.082 0.000 0.818 102 A HN 0.306 nan 8.150 nan 0.000 0.443 103 N N -0.002 118.631 118.700 -0.111 0.000 2.223 103 N HA -0.067 4.673 4.740 0.000 0.000 0.185 103 N C 1.580 176.979 175.510 -0.185 0.000 1.016 103 N CA 1.142 54.103 53.050 -0.148 0.000 0.863 103 N CB -0.379 38.020 38.487 -0.146 0.000 0.983 103 N HN 0.517 nan 8.380 nan 0.000 0.429 104 L N -0.025 121.097 121.223 -0.167 0.000 2.131 104 L HA -0.026 4.314 4.340 0.000 0.000 0.206 104 L C 2.202 178.996 176.870 -0.127 0.000 1.087 104 L CA 0.355 55.061 54.840 -0.223 0.000 0.767 104 L CB -0.243 41.727 42.059 -0.148 0.000 0.917 104 L HN -0.084 nan 8.230 nan 0.000 0.441 105 V N 0.281 120.167 119.914 -0.047 0.000 2.287 105 V HA -0.310 3.810 4.120 0.000 0.000 0.248 105 V C 2.432 178.532 176.094 0.009 0.000 1.053 105 V CA 1.763 64.073 62.300 0.015 0.000 1.027 105 V CB -0.384 31.465 31.823 0.043 0.000 0.646 105 V HN 0.331 nan 8.190 nan 0.000 0.447 106 L N -0.184 121.008 121.223 -0.051 0.000 2.013 106 L HA -0.281 4.059 4.340 0.000 0.000 0.212 106 L C 2.598 179.474 176.870 0.011 0.000 1.073 106 L CA 2.323 57.139 54.840 -0.038 0.000 0.753 106 L CB -0.673 41.293 42.059 -0.154 0.000 0.890 106 L HN 0.345 nan 8.230 nan 0.000 0.432 107 K N 0.723 121.044 120.400 -0.130 0.000 2.057 107 K HA -0.181 4.139 4.320 0.000 0.000 0.207 107 K C 2.058 178.609 176.600 -0.080 0.000 1.049 107 K CA 1.372 57.509 56.287 -0.251 0.000 0.931 107 K CB -0.095 32.010 32.500 -0.660 0.000 0.714 107 K HN 0.196 nan 8.250 nan 0.000 0.440 108 I N 0.871 121.458 120.570 0.028 0.000 2.179 108 I HA -0.289 3.881 4.170 0.000 0.000 0.242 108 I C 2.230 178.478 176.117 0.219 0.000 1.088 108 I CA 1.230 62.694 61.300 0.273 0.000 1.357 108 I CB -0.187 37.954 38.000 0.236 0.000 1.051 108 I HN 0.199 nan 8.210 nan 0.000 0.409 109 I N 0.511 121.186 120.570 0.175 0.000 2.286 109 I HA -0.284 3.886 4.170 0.000 0.000 0.248 109 I C 2.258 178.468 176.117 0.154 0.000 1.115 109 I CA 1.532 62.941 61.300 0.183 0.000 1.392 109 I CB -0.345 37.803 38.000 0.247 0.000 1.065 109 I HN 0.258 nan 8.210 nan 0.000 0.418 110 E N 0.010 120.300 120.200 0.151 0.000 2.268 110 E HA -0.258 4.092 4.350 0.000 0.000 0.195 110 E C 1.946 178.624 176.600 0.131 0.000 0.995 110 E CA 0.566 57.027 56.400 0.103 0.000 0.836 110 E CB 0.022 29.781 29.700 0.098 0.000 0.763 110 E HN 0.458 nan 8.360 nan 0.000 0.491 111 Q N 0.317 120.235 119.800 0.197 0.000 2.425 111 Q HA 0.036 4.376 4.340 0.000 0.000 0.204 111 Q C 1.747 177.864 176.000 0.195 0.000 0.933 111 Q CA 0.027 55.967 55.803 0.229 0.000 0.939 111 Q CB 0.276 29.241 28.738 0.378 0.000 1.044 111 Q HN 0.274 nan 8.270 nan 0.000 0.513 112 L N 0.736 122.068 121.223 0.181 0.000 2.046 112 L HA -0.108 4.232 4.340 0.000 0.000 0.208 112 L C -0.719 176.250 176.870 0.165 0.000 1.077 112 L CA 1.033 55.984 54.840 0.187 0.000 0.747 112 L CB -1.357 40.806 42.059 0.174 0.000 0.896 112 L HN 0.248 nan 8.230 nan 0.000 0.432 113 P HA -0.163 nan 4.420 nan 0.000 0.215 113 P C 1.832 179.202 177.300 0.116 0.000 1.153 113 P CA 1.833 64.994 63.100 0.103 0.000 0.853 113 P CB -0.059 31.685 31.700 0.074 0.000 0.788 114 S N -0.519 115.254 115.700 0.122 0.000 2.428 114 S HA -0.007 4.464 4.470 0.000 0.000 0.230 114 S C 2.056 176.759 174.600 0.171 0.000 1.014 114 S CA 0.903 59.178 58.200 0.124 0.000 0.957 114 S CB -1.345 61.919 63.200 0.107 0.000 0.784 114 S HN 0.118 nan 8.310 nan 0.000 0.499 115 A N 1.589 124.538 122.820 0.215 0.000 2.168 115 A HA 0.120 4.440 4.320 0.000 0.000 0.215 115 A C 2.139 179.969 177.584 0.411 0.000 1.152 115 A CA 1.105 53.337 52.037 0.325 0.000 0.716 115 A CB -0.541 18.678 19.000 0.365 0.000 0.794 115 A HN 0.551 nan 8.150 nan 0.000 0.465 116 K N -0.689 119.871 120.400 0.268 0.000 2.148 116 K HA -0.105 4.215 4.320 0.000 0.000 0.204 116 K C 1.244 177.912 176.600 0.113 0.000 1.050 116 K CA 1.361 57.751 56.287 0.172 0.000 0.942 116 K CB 0.083 32.643 32.500 0.100 0.000 0.724 116 K HN 0.353 nan 8.250 nan 0.000 0.446 117 E N -0.522 119.789 120.200 0.186 0.000 2.434 117 E HA 0.029 4.379 4.350 0.000 0.000 0.207 117 E C -0.057 176.740 176.600 0.328 0.000 0.929 117 E CA 0.114 56.609 56.400 0.159 0.000 1.001 117 E CB 1.057 30.810 29.700 0.087 0.000 1.016 117 E HN -0.004 nan 8.360 nan 0.000 0.502 118 S N 2.554 118.450 115.700 0.327 0.000 2.433 118 S HA 0.245 4.715 4.470 0.000 0.000 0.310 118 S C -1.772 172.836 174.600 0.013 0.000 1.097 118 S CA -1.794 56.530 58.200 0.206 0.000 1.103 118 S CB 1.434 64.696 63.200 0.102 0.000 0.992 118 S HN -0.204 nan 8.310 nan 0.000 0.469 119 P HA -0.098 nan 4.420 nan 0.000 0.216 119 P C 0.514 177.593 177.300 -0.368 0.000 1.150 119 P CA 1.204 63.813 63.100 -0.819 0.000 0.837 119 P CB 0.142 31.566 31.700 -0.461 0.000 0.786 120 D N -0.177 120.113 120.400 -0.183 0.000 2.097 120 D HA -0.112 4.528 4.640 0.000 0.000 0.197 120 D C 2.100 178.314 176.300 -0.144 0.000 0.984 120 D CA 1.050 54.966 54.000 -0.140 0.000 0.826 120 D CB -0.297 40.452 40.800 -0.085 0.000 0.973 120 D HN 0.022 nan 8.370 nan 0.000 0.460 121 K N 0.004 120.354 120.400 -0.084 0.000 2.032 121 K HA -0.142 4.179 4.320 0.000 0.000 0.209 121 K C 2.145 178.700 176.600 -0.075 0.000 1.048 121 K CA 0.582 56.831 56.287 -0.063 0.000 0.927 121 K CB -0.766 31.761 32.500 0.044 0.000 0.712 121 K HN 0.235 nan 8.250 nan 0.000 0.441 122 F N 1.756 121.585 119.950 -0.201 0.000 2.134 122 F HA -0.128 4.399 4.527 0.000 0.000 0.299 122 F C 2.074 177.720 175.800 -0.258 0.000 1.097 122 F CA 1.114 59.000 58.000 -0.189 0.000 1.264 122 F CB -0.197 38.668 39.000 -0.225 0.000 1.001 122 F HN -0.114 nan 8.300 nan 0.000 0.479 123 L N -0.028 121.075 121.223 -0.200 0.000 2.093 123 L HA -0.201 4.139 4.340 0.000 0.000 0.208 123 L C 2.459 179.089 176.870 -0.400 0.000 1.085 123 L CA 1.719 56.383 54.840 -0.293 0.000 0.755 123 L CB -0.747 41.190 42.059 -0.205 0.000 0.904 123 L HN 0.228 nan 8.230 nan 0.000 0.435 124 E N 0.091 120.025 120.200 -0.443 0.000 2.077 124 E HA -0.201 4.149 4.350 0.000 0.000 0.193 124 E C 2.245 178.237 176.600 -1.013 0.000 0.989 124 E CA 1.267 57.254 56.400 -0.689 0.000 0.800 124 E CB 0.134 29.401 29.700 -0.721 0.000 0.746 124 E HN 0.235 nan 8.360 nan 0.000 0.452 125 V N 0.539 119.992 119.914 -0.768 0.000 2.392 125 V HA -0.360 3.760 4.120 0.000 0.000 0.249 125 V C 2.470 178.321 176.094 -0.405 0.000 1.059 125 V CA 1.724 63.739 62.300 -0.476 0.000 1.051 125 V CB -0.482 31.166 31.823 -0.291 0.000 0.658 125 V HN 0.570 nan 8.190 nan 0.000 0.455 126 C N 0.400 119.382 119.300 -0.530 0.000 2.413 126 C HA -0.173 4.287 4.460 0.000 0.000 0.277 126 C C 3.153 177.986 174.990 -0.260 0.000 1.265 126 C CA 1.775 60.553 59.018 -0.401 0.000 1.752 126 C CB -1.398 26.091 27.740 -0.418 0.000 1.998 126 C HN 0.799 nan 8.230 nan 0.000 0.489 127 T N -2.000 112.367 114.554 -0.312 0.000 2.821 127 T HA -0.164 4.186 4.350 0.000 0.000 0.267 127 T C 1.561 176.242 174.700 -0.030 0.000 1.046 127 T CA 1.270 63.251 62.100 -0.198 0.000 1.139 127 T CB -0.335 68.389 68.868 -0.239 0.000 0.871 127 T HN 0.584 nan 8.240 nan 0.000 0.454 128 W N 1.228 122.476 121.300 -0.086 0.000 2.418 128 W HA 0.175 4.836 4.660 0.000 0.000 0.292 128 W C 2.526 179.009 176.519 -0.060 0.000 1.213 128 W CA -0.680 56.628 57.345 -0.062 0.000 1.283 128 W CB -1.344 28.084 29.460 -0.054 0.000 1.119 128 W HN 0.147 nan 8.180 nan 0.000 0.542 129 V N 1.148 121.138 119.914 0.127 0.000 2.250 129 V HA -0.332 3.789 4.120 0.000 0.000 0.250 129 V C 2.007 178.120 176.094 0.031 0.000 1.060 129 V CA 2.460 64.787 62.300 0.044 0.000 1.030 129 V CB -0.926 30.879 31.823 -0.029 0.000 0.643 129 V HN -0.012 nan 8.190 nan 0.000 0.445 130 D N -0.784 119.621 120.400 0.009 0.000 2.178 130 D HA -0.165 4.475 4.640 0.000 0.000 0.201 130 D C 2.335 178.652 176.300 0.028 0.000 0.980 130 D CA 1.081 55.085 54.000 0.006 0.000 0.842 130 D CB -0.229 40.560 40.800 -0.018 0.000 0.948 130 D HN 0.544 nan 8.370 nan 0.000 0.472 131 Q N -0.160 119.677 119.800 0.062 0.000 2.119 131 Q HA -0.029 4.311 4.340 0.000 0.000 0.201 131 Q C 2.371 178.396 176.000 0.041 0.000 0.972 131 Q CA 0.584 56.424 55.803 0.062 0.000 0.847 131 Q CB 0.080 28.882 28.738 0.106 0.000 0.903 131 Q HN 0.343 nan 8.270 nan 0.000 0.433 132 I N 0.509 121.108 120.570 0.048 0.000 2.226 132 I HA -0.287 3.883 4.170 0.000 0.000 0.245 132 I C 2.416 178.546 176.117 0.022 0.000 1.100 132 I CA 0.958 62.277 61.300 0.032 0.000 1.374 132 I CB -0.415 37.609 38.000 0.041 0.000 1.057 132 I HN 0.163 nan 8.210 nan 0.000 0.413 133 A N 0.828 123.661 122.820 0.021 0.000 1.883 133 A HA -0.220 4.100 4.320 0.000 0.000 0.217 133 A C 2.546 180.135 177.584 0.008 0.000 1.186 133 A CA 2.101 54.145 52.037 0.012 0.000 0.624 133 A CB -0.924 18.081 19.000 0.008 0.000 0.822 133 A HN 0.443 nan 8.150 nan 0.000 0.444 134 A N -0.445 122.381 122.820 0.009 0.000 1.902 134 A HA -0.018 4.302 4.320 0.000 0.000 0.217 134 A C 2.157 179.743 177.584 0.003 0.000 1.181 134 A CA 1.465 53.505 52.037 0.005 0.000 0.623 134 A CB -0.616 18.388 19.000 0.007 0.000 0.818 134 A HN 0.472 nan 8.150 nan 0.000 0.443 135 L N -0.127 121.099 121.223 0.005 0.000 2.131 135 L HA -0.172 4.168 4.340 0.000 0.000 0.210 135 L C 1.403 178.272 176.870 -0.001 0.000 1.092 135 L CA 0.961 55.801 54.840 0.000 0.000 0.759 135 L CB -0.507 41.553 42.059 0.000 0.000 0.903 135 L HN 0.321 nan 8.230 nan 0.000 0.435 136 N N -0.005 118.697 118.700 0.003 0.000 2.515 136 N HA -0.084 4.656 4.740 0.000 0.000 0.191 136 N C -0.226 175.281 175.510 -0.004 0.000 1.182 136 N CA 0.448 53.498 53.050 0.000 0.000 0.879 136 N CB -0.331 38.158 38.487 0.004 0.000 0.984 136 N HN 0.208 nan 8.380 nan 0.000 0.453 137 D N -0.768 119.629 120.400 -0.005 0.000 2.751 137 D HA -0.152 4.488 4.640 0.000 0.000 0.233 137 D C -0.571 175.726 176.300 -0.005 0.000 1.149 137 D CA 0.799 54.795 54.000 -0.006 0.000 0.682 137 D CB -1.501 39.293 40.800 -0.010 0.000 1.068 137 D HN 0.107 nan 8.370 nan 0.000 0.429 138 S N -0.530 115.169 115.700 -0.003 0.000 2.718 138 S HA 0.452 4.922 4.470 0.000 0.000 0.300 138 S C 0.452 175.051 174.600 -0.001 0.000 1.117 138 S CA -1.068 57.131 58.200 -0.002 0.000 1.002 138 S CB 2.166 65.367 63.200 0.000 0.000 1.092 138 S HN 0.281 nan 8.310 nan 0.000 0.542 139 K N -0.278 120.122 120.400 -0.001 0.000 2.218 139 K HA 0.337 4.657 4.320 0.000 0.000 0.276 139 K C 0.485 177.085 176.600 -0.002 0.000 1.022 139 K CA -0.330 55.956 56.287 -0.001 0.000 0.946 139 K CB 0.384 32.883 32.500 -0.001 0.000 1.000 139 K HN 0.633 nan 8.250 nan 0.000 0.468 140 T N -0.057 114.495 114.554 -0.003 0.000 3.054 140 T HA 0.187 4.537 4.350 0.000 0.000 0.255 140 T C 0.400 175.094 174.700 -0.010 0.000 1.035 140 T CA -0.427 61.669 62.100 -0.006 0.000 0.941 140 T CB 0.064 68.929 68.868 -0.006 0.000 1.026 140 T HN 0.549 nan 8.240 nan 0.000 0.533 141 R N 0.608 121.104 120.500 -0.007 0.000 2.686 141 R HA 0.669 5.009 4.340 0.000 0.000 0.286 141 R C -1.007 175.291 176.300 -0.002 0.000 0.969 141 R CA -0.757 55.339 56.100 -0.007 0.000 0.898 141 R CB 2.055 32.351 30.300 -0.007 0.000 1.183 141 R HN 0.142 nan 8.270 nan 0.000 0.456 142 K N 0.794 121.194 120.400 0.000 0.000 2.328 142 K HA 0.331 4.652 4.320 0.000 0.000 0.246 142 K C -0.155 176.449 176.600 0.006 0.000 0.955 142 K CA -0.760 55.531 56.287 0.005 0.000 0.817 142 K CB 2.281 34.787 32.500 0.011 0.000 1.208 142 K HN 0.649 nan 8.250 nan 0.000 0.432 143 T N -1.784 112.774 114.554 0.007 0.000 2.788 143 T HA 0.066 4.416 4.350 0.000 0.000 0.280 143 T C 1.292 175.998 174.700 0.011 0.000 0.984 143 T CA -0.366 61.739 62.100 0.007 0.000 0.972 143 T CB 0.851 69.723 68.868 0.006 0.000 1.039 143 T HN 0.457 nan 8.240 nan 0.000 0.530 144 T N 0.901 115.462 114.554 0.011 0.000 2.746 144 T HA -0.141 4.210 4.350 0.000 0.000 0.267 144 T C 2.299 177.008 174.700 0.015 0.000 1.039 144 T CA 1.728 63.836 62.100 0.014 0.000 1.142 144 T CB -0.681 68.194 68.868 0.012 0.000 0.866 144 T HN 0.760 nan 8.240 nan 0.000 0.444 145 S N 0.985 116.693 115.700 0.012 0.000 2.370 145 S HA -0.178 4.292 4.470 0.000 0.000 0.226 145 S C 1.996 176.605 174.600 0.014 0.000 1.033 145 S CA 1.587 59.794 58.200 0.012 0.000 1.011 145 S CB -0.334 62.871 63.200 0.009 0.000 0.852 145 S HN 0.581 nan 8.310 nan 0.000 0.457 146 E N -0.106 120.102 120.200 0.014 0.000 2.077 146 E HA -0.098 4.252 4.350 0.000 0.000 0.193 146 E C 2.205 178.818 176.600 0.022 0.000 0.989 146 E CA 1.690 58.100 56.400 0.016 0.000 0.800 146 E CB -0.334 29.374 29.700 0.014 0.000 0.746 146 E HN 0.540 nan 8.360 nan 0.000 0.452 147 T N 0.519 115.088 114.554 0.026 0.000 2.777 147 T HA -0.114 4.236 4.350 0.000 0.000 0.266 147 T C 2.064 176.786 174.700 0.037 0.000 1.040 147 T CA 1.020 63.142 62.100 0.037 0.000 1.141 147 T CB -0.126 68.766 68.868 0.040 0.000 0.868 147 T HN -0.024 nan 8.240 nan 0.000 0.444 148 V N 1.252 121.183 119.914 0.028 0.000 2.358 148 V HA -0.108 4.013 4.120 0.000 0.000 0.246 148 V C 2.611 178.716 176.094 0.020 0.000 1.047 148 V CA 1.538 63.852 62.300 0.023 0.000 1.035 148 V CB -0.580 31.254 31.823 0.018 0.000 0.658 148 V HN 0.337 nan 8.190 nan 0.000 0.452 149 R N 0.295 120.805 120.500 0.018 0.000 2.096 149 R HA -0.231 4.110 4.340 0.000 0.000 0.240 149 R C 2.327 178.638 176.300 0.018 0.000 1.139 149 R CA 1.870 57.979 56.100 0.015 0.000 0.952 149 R CB -0.522 29.786 30.300 0.014 0.000 0.854 149 R HN 0.496 nan 8.270 nan 0.000 0.436 150 A N 0.129 122.963 122.820 0.024 0.000 1.948 150 A HA -0.146 4.174 4.320 0.000 0.000 0.220 150 A C 2.272 179.869 177.584 0.022 0.000 1.177 150 A CA 1.796 53.850 52.037 0.027 0.000 0.636 150 A CB -0.565 18.459 19.000 0.041 0.000 0.815 150 A HN 0.253 nan 8.150 nan 0.000 0.449 151 V N 0.076 120.002 119.914 0.020 0.000 2.295 151 V HA -0.261 3.860 4.120 0.000 0.000 0.246 151 V C 2.566 178.663 176.094 0.004 0.000 1.049 151 V CA 1.972 64.275 62.300 0.006 0.000 1.024 151 V CB -0.751 31.076 31.823 0.006 0.000 0.648 151 V HN 0.585 nan 8.190 nan 0.000 0.447 152 L N -0.210 121.018 121.223 0.008 0.000 2.046 152 L HA -0.188 4.152 4.340 0.000 0.000 0.208 152 L C 2.336 179.210 176.870 0.007 0.000 1.077 152 L CA 1.591 56.435 54.840 0.007 0.000 0.747 152 L CB -0.829 41.235 42.059 0.008 0.000 0.896 152 L HN 0.333 nan 8.230 nan 0.000 0.432 153 D N 0.012 120.418 120.400 0.010 0.000 2.218 153 D HA -0.086 4.554 4.640 0.000 0.000 0.204 153 D C 1.512 177.818 176.300 0.010 0.000 0.976 153 D CA 0.843 54.850 54.000 0.011 0.000 0.853 153 D CB -0.107 40.701 40.800 0.013 0.000 0.939 153 D HN 0.354 nan 8.370 nan 0.000 0.481 154 S N 0.000 115.705 115.700 0.008 0.000 2.498 154 S HA 0.000 4.470 4.470 0.000 0.000 0.327 154 S CA 0.000 58.204 58.200 0.007 0.000 1.107 154 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517