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 1b09_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.001 176.000 0.002 0.000 1.003 1 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 T N 0.549 115.107 114.554 0.008 0.000 3.393 2 T HA 0.259 4.609 4.350 -0.000 0.000 0.359 2 T C -1.946 172.709 174.700 -0.075 0.000 1.380 2 T CA -0.803 61.293 62.100 -0.008 0.000 1.132 2 T CB 1.399 70.319 68.868 0.087 0.000 1.284 2 T HN 0.562 nan 8.240 nan 0.000 0.477 3 D N 3.128 123.478 120.400 -0.084 0.000 2.316 3 D HA 0.234 4.874 4.640 -0.000 0.000 0.245 3 D C 0.448 176.621 176.300 -0.213 0.000 1.171 3 D CA -0.381 53.546 54.000 -0.122 0.000 0.856 3 D CB 0.819 41.581 40.800 -0.063 0.000 1.090 3 D HN 0.361 nan 8.370 nan 0.000 0.476 4 M N 1.890 121.243 119.600 -0.411 0.000 2.475 4 M HA 0.079 4.559 4.480 -0.000 0.000 0.283 4 M C 0.370 176.506 176.300 -0.274 0.000 1.165 4 M CA -0.288 54.648 55.300 -0.607 0.000 0.976 4 M CB -0.261 31.438 32.600 -1.502 0.000 1.428 4 M HN 0.125 nan 8.290 nan 0.000 0.495 5 S N 1.588 117.255 115.700 -0.057 0.000 2.558 5 S HA 0.055 4.525 4.470 -0.000 0.000 0.291 5 S C 1.087 175.744 174.600 0.095 0.000 1.306 5 S CA 0.198 58.474 58.200 0.128 0.000 1.056 5 S CB 0.408 63.653 63.200 0.075 0.000 0.836 5 S HN 0.421 nan 8.310 nan 0.000 0.504 6 R N -0.404 120.181 120.500 0.143 0.000 4.010 6 R HA -0.150 4.190 4.340 -0.000 0.000 0.409 6 R C -0.234 176.060 176.300 -0.011 0.000 1.120 6 R CA 1.431 57.552 56.100 0.034 0.000 1.244 6 R CB -1.812 28.482 30.300 -0.011 0.000 1.799 6 R HN 0.628 nan 8.270 nan 0.000 0.559 7 K N 0.070 120.502 120.400 0.053 0.000 2.210 7 K HA 0.806 5.126 4.320 -0.000 0.000 0.236 7 K C -0.224 176.417 176.600 0.069 0.000 1.016 7 K CA 0.006 56.277 56.287 -0.027 0.000 0.913 7 K CB 1.897 34.320 32.500 -0.130 0.000 1.141 7 K HN 0.150 nan 8.250 nan 0.000 0.462 8 A N 0.811 123.595 122.820 -0.059 0.000 2.606 8 A HA 0.605 4.925 4.320 -0.000 0.000 0.293 8 A C -1.669 175.851 177.584 -0.106 0.000 1.082 8 A CA -0.759 51.296 52.037 0.029 0.000 0.685 8 A CB 0.564 19.564 19.000 0.000 0.000 1.284 8 A HN 0.463 nan 8.150 nan 0.000 0.408 9 F N 0.672 120.726 119.950 0.174 0.000 2.410 9 F HA 0.484 5.011 4.527 -0.000 0.000 0.348 9 F C 0.671 176.386 175.800 -0.141 0.000 1.106 9 F CA -0.143 57.827 58.000 -0.049 0.000 1.163 9 F CB 1.866 40.825 39.000 -0.069 0.000 1.129 9 F HN 0.431 nan 8.300 nan 0.000 0.516 10 V N 5.001 124.882 119.914 -0.055 0.000 2.444 10 V HA 0.552 4.672 4.120 -0.000 0.000 0.294 10 V C -1.282 174.698 176.094 -0.191 0.000 1.022 10 V CA -0.798 61.478 62.300 -0.039 0.000 0.850 10 V CB 0.842 32.717 31.823 0.085 0.000 0.992 10 V HN 0.508 nan 8.190 nan 0.000 0.426 11 F N 7.930 127.977 119.950 0.162 0.000 2.313 11 F HA 0.546 5.073 4.527 -0.000 0.000 0.369 11 F C -1.606 174.254 175.800 0.101 0.000 1.109 11 F CA -2.126 55.939 58.000 0.108 0.000 1.132 11 F CB 1.441 40.473 39.000 0.053 0.000 1.291 11 F HN 0.390 nan 8.300 nan 0.000 0.496 12 P HA -0.066 nan 4.420 nan 0.000 0.217 12 P C -0.576 176.806 177.300 0.136 0.000 1.154 12 P CA 1.230 64.441 63.100 0.185 0.000 0.841 12 P CB 0.247 32.073 31.700 0.209 0.000 0.788 13 K N -0.986 119.502 120.400 0.147 0.000 2.482 13 K HA 0.416 4.736 4.320 -0.000 0.000 0.257 13 K C -0.593 176.062 176.600 0.092 0.000 0.969 13 K CA -1.018 55.328 56.287 0.100 0.000 0.842 13 K CB 1.671 34.224 32.500 0.088 0.000 1.359 13 K HN -0.245 nan 8.250 nan 0.000 0.441 14 E N 1.411 121.648 120.200 0.062 0.000 2.465 14 E HA 0.024 4.374 4.350 -0.000 0.000 0.260 14 E C -0.837 175.798 176.600 0.057 0.000 0.980 14 E CA 0.299 56.728 56.400 0.049 0.000 0.927 14 E CB 0.534 30.260 29.700 0.042 0.000 0.934 14 E HN 0.664 nan 8.360 nan 0.000 0.459 15 S N 2.596 118.327 115.700 0.052 0.000 2.643 15 S HA 0.163 4.633 4.470 -0.000 0.000 0.270 15 S C -0.083 174.557 174.600 0.067 0.000 1.166 15 S CA -0.798 57.441 58.200 0.065 0.000 0.815 15 S CB 1.658 64.906 63.200 0.080 0.000 1.139 15 S HN 0.611 nan 8.310 nan 0.000 0.472 16 D N -0.120 120.336 120.400 0.093 0.000 2.392 16 D HA 0.140 4.780 4.640 -0.000 0.000 0.206 16 D C 0.385 176.807 176.300 0.203 0.000 1.046 16 D CA 0.933 55.010 54.000 0.129 0.000 0.865 16 D CB 0.502 41.372 40.800 0.117 0.000 0.969 16 D HN 0.729 nan 8.370 nan 0.000 0.509 17 T N -1.013 113.653 114.554 0.188 0.000 3.252 17 T HA 0.289 4.639 4.350 -0.000 0.000 0.286 17 T C 0.194 175.056 174.700 0.271 0.000 1.013 17 T CA -0.462 61.804 62.100 0.277 0.000 0.914 17 T CB 0.786 69.772 68.868 0.197 0.000 1.131 17 T HN -0.214 nan 8.240 nan 0.000 0.529 18 S N 2.252 118.072 115.700 0.200 0.000 2.537 18 S HA 0.840 5.310 4.470 -0.000 0.000 0.301 18 S C -1.110 173.634 174.600 0.240 0.000 1.092 18 S CA -0.827 57.475 58.200 0.169 0.000 1.048 18 S CB 1.102 64.411 63.200 0.180 0.000 1.053 18 S HN 0.643 nan 8.310 nan 0.000 0.501 19 Y N -1.373 118.952 120.300 0.042 0.000 2.721 19 Y HA 0.503 5.053 4.550 -0.000 0.000 0.357 19 Y C -1.258 174.642 175.900 0.000 0.000 1.183 19 Y CA -1.609 56.478 58.100 -0.022 0.000 1.231 19 Y CB -0.140 38.158 38.460 -0.270 0.000 1.390 19 Y HN 0.576 nan 8.280 nan 0.000 0.488 20 V N 0.025 119.965 119.914 0.043 0.000 2.850 20 V HA 0.887 5.007 4.120 -0.000 0.000 0.315 20 V C -0.504 175.648 176.094 0.097 0.000 1.064 20 V CA -0.104 62.138 62.300 -0.097 0.000 0.979 20 V CB 1.626 33.188 31.823 -0.435 0.000 1.039 20 V HN 1.144 nan 8.190 nan 0.000 0.452 21 S N 3.775 119.538 115.700 0.105 0.000 2.566 21 S HA 0.655 5.125 4.470 -0.000 0.000 0.324 21 S C -0.817 173.861 174.600 0.130 0.000 1.081 21 S CA -0.601 57.678 58.200 0.132 0.000 1.105 21 S CB 0.402 63.698 63.200 0.159 0.000 0.981 21 S HN 0.700 nan 8.310 nan 0.000 0.464 22 L N 5.062 126.356 121.223 0.117 0.000 2.397 22 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 22 L C 0.394 177.323 176.870 0.099 0.000 1.148 22 L CA 0.374 55.309 54.840 0.159 0.000 0.825 22 L CB 0.584 42.759 42.059 0.193 0.000 1.117 22 L HN 0.548 nan 8.230 nan 0.000 0.456 23 K N 3.064 123.534 120.400 0.117 0.000 2.307 23 K HA 0.759 5.079 4.320 -0.000 0.000 0.263 23 K C -0.762 175.891 176.600 0.089 0.000 0.973 23 K CA -0.483 55.851 56.287 0.078 0.000 0.846 23 K CB 2.049 34.589 32.500 0.067 0.000 1.100 23 K HN 0.625 nan 8.250 nan 0.000 0.438 24 A N 3.703 126.569 122.820 0.078 0.000 2.340 24 A HA 0.599 4.919 4.320 -0.000 0.000 0.331 24 A C -2.206 175.434 177.584 0.093 0.000 1.140 24 A CA -1.372 50.725 52.037 0.101 0.000 0.801 24 A CB 0.564 19.642 19.000 0.128 0.000 1.234 24 A HN 0.474 nan 8.150 nan 0.000 0.469 25 P HA 0.324 nan 4.420 nan 0.000 0.225 25 P C -1.133 176.228 177.300 0.102 0.000 1.830 25 P CA -0.158 62.993 63.100 0.085 0.000 1.051 25 P CB -0.041 31.701 31.700 0.071 0.000 1.929 26 L N 2.425 123.716 121.223 0.113 0.000 2.307 26 L HA 0.382 4.722 4.340 -0.000 0.000 0.282 26 L C 1.509 178.444 176.870 0.109 0.000 1.051 26 L CA 0.261 55.180 54.840 0.132 0.000 0.804 26 L CB 1.371 43.532 42.059 0.170 0.000 1.197 26 L HN 0.254 nan 8.230 nan 0.000 0.431 27 T N -0.421 114.198 114.554 0.108 0.000 3.321 27 T HA 0.256 4.606 4.350 -0.000 0.000 0.251 27 T C 0.686 175.440 174.700 0.091 0.000 0.999 27 T CA -0.339 61.813 62.100 0.087 0.000 1.186 27 T CB 0.141 69.053 68.868 0.073 0.000 1.163 27 T HN 0.261 nan 8.240 nan 0.000 0.399 28 K N 2.841 123.299 120.400 0.098 0.000 2.219 28 K HA 0.412 4.732 4.320 -0.000 0.000 0.258 28 K C -2.578 174.099 176.600 0.127 0.000 1.008 28 K CA -1.770 54.577 56.287 0.100 0.000 0.928 28 K CB 0.194 32.754 32.500 0.100 0.000 0.983 28 K HN 0.269 nan 8.250 nan 0.000 0.484 29 P HA 0.104 nan 4.420 nan 0.000 0.278 29 P C -0.863 176.541 177.300 0.174 0.000 1.238 29 P CA -0.573 62.609 63.100 0.137 0.000 0.794 29 P CB 0.513 32.265 31.700 0.087 0.000 0.955 30 L N 3.275 124.639 121.223 0.236 0.000 2.361 30 L HA 0.155 4.495 4.340 -0.000 0.000 0.278 30 L C 1.534 178.600 176.870 0.328 0.000 1.113 30 L CA 0.582 55.614 54.840 0.319 0.000 0.849 30 L CB -0.354 41.980 42.059 0.459 0.000 1.155 30 L HN 0.433 nan 8.230 nan 0.000 0.452 31 K N 2.105 122.650 120.400 0.242 0.000 2.374 31 K HA 0.452 4.772 4.320 -0.000 0.000 0.196 31 K C 0.020 176.608 176.600 -0.019 0.000 1.023 31 K CA 0.179 56.553 56.287 0.146 0.000 1.103 31 K CB 0.577 33.114 32.500 0.062 0.000 0.848 31 K HN 0.765 nan 8.250 nan 0.000 0.528 32 A N 0.371 123.275 122.820 0.139 0.000 2.452 32 A HA 0.542 4.862 4.320 -0.000 0.000 0.294 32 A C -1.730 175.987 177.584 0.221 0.000 1.010 32 A CA -0.953 51.064 52.037 -0.034 0.000 0.613 32 A CB 0.595 19.539 19.000 -0.093 0.000 1.363 32 A HN 0.114 nan 8.150 nan 0.000 0.463 33 F N -3.063 117.076 119.950 0.315 0.000 3.265 33 F HA 0.832 5.359 4.527 -0.000 0.000 0.328 33 F C -0.860 175.027 175.800 0.145 0.000 1.117 33 F CA -0.503 57.642 58.000 0.242 0.000 0.850 33 F CB 0.561 39.722 39.000 0.269 0.000 1.470 33 F HN 0.857 nan 8.300 nan 0.000 0.473 34 T N 1.295 116.187 114.554 0.564 0.000 3.172 34 T HA 0.640 4.990 4.350 -0.000 0.000 0.320 34 T C -1.746 173.063 174.700 0.181 0.000 1.085 34 T CA -0.609 61.643 62.100 0.254 0.000 1.052 34 T CB 1.780 70.576 68.868 -0.121 0.000 1.107 34 T HN 0.700 nan 8.240 nan 0.000 0.458 35 V N 2.097 122.003 119.914 -0.014 0.000 2.588 35 V HA 0.665 4.785 4.120 -0.000 0.000 0.304 35 V C -0.377 175.575 176.094 -0.237 0.000 1.042 35 V CA -0.664 61.542 62.300 -0.157 0.000 0.877 35 V CB 1.775 33.327 31.823 -0.451 0.000 0.996 35 V HN 1.104 nan 8.190 nan 0.000 0.425 36 c N 5.598 124.112 118.600 -0.144 0.000 2.712 36 c HA 0.971 5.541 4.570 -0.000 0.000 0.308 36 c C -0.446 173.510 174.090 -0.224 0.000 1.201 36 c CA -0.713 55.471 56.329 -0.242 0.000 1.554 36 c CB 1.030 43.484 42.510 -0.094 0.000 2.117 36 c HN 0.920 nan 8.230 nan 0.000 0.480 37 L N 0.094 121.125 121.223 -0.320 0.000 2.838 37 L HA 0.652 4.992 4.340 -0.000 0.000 0.266 37 L C -1.044 175.704 176.870 -0.203 0.000 1.040 37 L CA -0.515 54.208 54.840 -0.195 0.000 0.906 37 L CB 0.963 42.941 42.059 -0.136 0.000 1.501 37 L HN 0.589 nan 8.230 nan 0.000 0.407 38 H N 0.336 119.276 119.070 -0.218 0.000 2.529 38 H HA 0.845 5.401 4.556 -0.000 0.000 0.348 38 H C -1.479 173.706 175.328 -0.238 0.000 1.152 38 H CA 0.133 55.877 56.048 -0.506 0.000 1.202 38 H CB 2.130 31.102 29.762 -1.316 0.000 1.562 38 H HN 0.730 nan 8.280 nan 0.000 0.515 39 F N 1.230 121.021 119.950 -0.265 0.000 2.741 39 F HA 0.451 4.978 4.527 -0.000 0.000 0.311 39 F C -2.572 173.350 175.800 0.203 0.000 1.149 39 F CA -1.021 56.996 58.000 0.027 0.000 0.930 39 F CB 1.618 40.671 39.000 0.087 0.000 1.312 39 F HN 0.294 nan 8.300 nan 0.000 0.450 40 Y N 1.656 122.137 120.300 0.301 0.000 2.287 40 Y HA 0.611 5.161 4.550 -0.000 0.000 0.325 40 Y C -1.103 174.902 175.900 0.174 0.000 1.139 40 Y CA -0.746 57.459 58.100 0.175 0.000 1.167 40 Y CB 1.274 39.944 38.460 0.350 0.000 1.158 40 Y HN 1.123 nan 8.280 nan 0.000 0.434 41 T N 3.165 117.791 114.554 0.120 0.000 2.769 41 T HA 0.395 4.745 4.350 -0.000 0.000 0.306 41 T C -0.048 174.582 174.700 -0.117 0.000 1.400 41 T CA -0.373 61.646 62.100 -0.135 0.000 1.007 41 T CB 1.577 70.349 68.868 -0.161 0.000 1.392 41 T HN 0.631 nan 8.240 nan 0.000 0.500 42 E N 0.983 121.102 120.200 -0.135 0.000 2.460 42 E HA 0.112 4.462 4.350 -0.000 0.000 0.200 42 E C 1.526 178.112 176.600 -0.023 0.000 1.011 42 E CA -0.057 56.305 56.400 -0.064 0.000 0.912 42 E CB 0.193 29.857 29.700 -0.061 0.000 0.953 42 E HN 0.305 nan 8.360 nan 0.000 0.494 43 L N 1.588 122.784 121.223 -0.045 0.000 2.089 43 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 43 L C 2.305 179.275 176.870 0.166 0.000 1.079 43 L CA 2.080 56.951 54.840 0.052 0.000 0.758 43 L CB -1.046 41.021 42.059 0.013 0.000 0.891 43 L HN 0.132 nan 8.230 nan 0.000 0.433 44 S N -2.868 112.918 115.700 0.142 0.000 2.462 44 S HA -0.174 4.296 4.470 -0.000 0.000 0.243 44 S C 1.849 176.622 174.600 0.288 0.000 1.003 44 S CA 1.381 59.640 58.200 0.099 0.000 0.970 44 S CB -0.492 62.393 63.200 -0.525 0.000 0.762 44 S HN 0.425 nan 8.310 nan 0.000 0.510 45 S N 0.321 116.125 115.700 0.174 0.000 2.535 45 S HA 0.153 4.623 4.470 -0.000 0.000 0.214 45 S C 1.570 176.259 174.600 0.148 0.000 0.980 45 S CA 0.398 58.699 58.200 0.169 0.000 0.907 45 S CB 0.087 63.352 63.200 0.108 0.000 0.790 45 S HN 0.669 nan 8.310 nan 0.000 0.510 46 T N 2.319 116.962 114.554 0.150 0.000 2.980 46 T HA 0.180 4.530 4.350 -0.000 0.000 0.239 46 T C 0.931 175.716 174.700 0.143 0.000 1.011 46 T CA 0.321 62.495 62.100 0.123 0.000 1.171 46 T CB 0.207 69.135 68.868 0.100 0.000 0.873 46 T HN 0.508 nan 8.240 nan 0.000 0.431 47 R N -0.159 120.454 120.500 0.189 0.000 3.080 47 R HA 0.749 5.089 4.340 -0.000 0.000 0.248 47 R C -0.136 176.323 176.300 0.266 0.000 1.324 47 R CA -1.102 55.112 56.100 0.191 0.000 1.036 47 R CB 0.373 30.766 30.300 0.154 0.000 1.360 47 R HN 0.202 nan 8.270 nan 0.000 0.479 48 G N -0.881 108.023 108.800 0.173 0.000 2.552 48 G HA2 0.654 4.614 3.960 -0.000 0.000 0.318 48 G HA3 0.654 4.614 3.960 -0.000 0.000 0.318 48 G C -1.495 173.340 174.900 -0.108 0.000 1.240 48 G CA -0.776 44.323 45.100 -0.001 0.000 1.002 48 G HN 0.624 nan 8.290 nan 0.000 0.493 49 Y N -2.514 117.513 120.300 -0.455 0.000 2.656 49 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 49 Y C -0.226 175.080 175.900 -0.989 0.000 1.179 49 Y CA -1.568 56.203 58.100 -0.549 0.000 1.050 49 Y CB 1.094 39.404 38.460 -0.249 0.000 1.308 49 Y HN 0.583 nan 8.280 nan 0.000 0.456 50 S N 1.080 116.633 115.700 -0.245 0.000 2.499 50 S HA 0.438 4.908 4.470 -0.000 0.000 0.275 50 S C 0.318 174.939 174.600 0.034 0.000 1.257 50 S CA -0.441 57.751 58.200 -0.014 0.000 1.050 50 S CB -0.059 63.229 63.200 0.147 0.000 0.937 50 S HN 0.718 nan 8.310 nan 0.000 0.490 51 I N 3.554 124.179 120.570 0.093 0.000 2.927 51 I HA 0.313 4.483 4.170 -0.000 0.000 0.268 51 I C -0.144 176.084 176.117 0.185 0.000 1.153 51 I CA 0.319 61.648 61.300 0.048 0.000 1.459 51 I CB 0.293 38.287 38.000 -0.010 0.000 1.149 51 I HN 0.628 nan 8.210 nan 0.000 0.443 52 F N 0.356 120.347 119.950 0.068 0.000 2.722 52 F HA 0.386 4.913 4.527 -0.000 0.000 0.336 52 F C -0.758 175.114 175.800 0.119 0.000 1.216 52 F CA -0.616 57.432 58.000 0.080 0.000 1.065 52 F CB 1.525 40.572 39.000 0.079 0.000 1.325 52 F HN -0.399 nan 8.300 nan 0.000 0.524 53 S N 6.201 121.649 115.700 -0.420 0.000 2.601 53 S HA 0.374 4.844 4.470 -0.000 0.000 0.312 53 S C -1.745 172.642 174.600 -0.354 0.000 1.107 53 S CA -0.291 57.759 58.200 -0.251 0.000 1.129 53 S CB 0.152 63.277 63.200 -0.125 0.000 0.982 53 S HN 0.572 nan 8.310 nan 0.000 0.469 54 Y N 4.737 124.815 120.300 -0.370 0.000 2.434 54 Y HA 0.654 5.204 4.550 -0.000 0.000 0.341 54 Y C -0.107 175.733 175.900 -0.100 0.000 0.965 54 Y CA -0.571 57.374 58.100 -0.258 0.000 1.205 54 Y CB 0.514 38.886 38.460 -0.146 0.000 1.121 54 Y HN 0.736 nan 8.280 nan 0.000 0.507 55 A N 4.122 126.878 122.820 -0.107 0.000 2.384 55 A HA 0.873 5.193 4.320 -0.000 0.000 0.312 55 A C -0.544 177.089 177.584 0.082 0.000 1.113 55 A CA -0.566 51.485 52.037 0.024 0.000 0.779 55 A CB 1.589 20.564 19.000 -0.041 0.000 1.307 55 A HN 0.615 nan 8.150 nan 0.000 0.436 56 T N -0.138 114.557 114.554 0.235 0.000 2.888 56 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 56 T C 1.060 175.948 174.700 0.314 0.000 1.063 56 T CA -0.580 61.721 62.100 0.335 0.000 1.010 56 T CB 1.322 70.334 68.868 0.240 0.000 1.214 56 T HN 0.653 nan 8.240 nan 0.000 0.533 57 K N 0.969 121.429 120.400 0.100 0.000 2.155 57 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 57 K C 1.641 178.249 176.600 0.012 0.000 1.052 57 K CA 1.012 57.271 56.287 -0.047 0.000 0.948 57 K CB 0.069 32.411 32.500 -0.264 0.000 0.728 57 K HN 0.343 nan 8.250 nan 0.000 0.448 58 R N 0.532 121.052 120.500 0.035 0.000 2.276 58 R HA 0.046 4.386 4.340 -0.000 0.000 0.196 58 R C 0.304 176.640 176.300 0.060 0.000 0.961 58 R CA 0.317 56.440 56.100 0.039 0.000 1.024 58 R CB 0.221 30.546 30.300 0.041 0.000 0.940 58 R HN 0.148 nan 8.270 nan 0.000 0.480 59 Q N 0.678 120.532 119.800 0.090 0.000 2.406 59 Q HA 0.027 4.367 4.340 -0.000 0.000 0.244 59 Q C -0.751 175.303 176.000 0.091 0.000 0.884 59 Q CA -0.359 55.494 55.803 0.084 0.000 0.813 59 Q CB 1.247 30.050 28.738 0.109 0.000 1.368 59 Q HN 0.069 nan 8.270 nan 0.000 0.439 60 D N 1.895 122.329 120.400 0.056 0.000 2.348 60 D HA -0.050 4.590 4.640 -0.000 0.000 0.216 60 D C -0.330 175.990 176.300 0.034 0.000 0.970 60 D CA 0.553 54.582 54.000 0.048 0.000 0.889 60 D CB 0.274 41.088 40.800 0.023 0.000 0.912 60 D HN 0.352 nan 8.370 nan 0.000 0.524 61 N N 0.400 119.114 118.700 0.023 0.000 2.660 61 N HA 0.073 4.813 4.740 -0.000 0.000 0.316 61 N C 0.631 176.152 175.510 0.018 0.000 1.774 61 N CA -0.208 52.846 53.050 0.007 0.000 0.946 61 N CB 1.077 39.534 38.487 -0.050 0.000 1.322 61 N HN 0.049 nan 8.380 nan 0.000 0.492 62 E N 0.774 121.040 120.200 0.110 0.000 2.070 62 E HA -0.077 4.273 4.350 -0.000 0.000 0.197 62 E C 0.242 176.863 176.600 0.036 0.000 1.004 62 E CA 1.175 57.661 56.400 0.143 0.000 0.805 62 E CB 0.201 30.102 29.700 0.336 0.000 0.744 62 E HN 0.561 nan 8.360 nan 0.000 0.451 63 I N -0.976 119.638 120.570 0.073 0.000 2.656 63 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 63 I C -2.101 174.093 176.117 0.127 0.000 1.144 63 I CA -1.113 60.195 61.300 0.014 0.000 1.038 63 I CB 1.916 39.897 38.000 -0.031 0.000 1.244 63 I HN -0.017 nan 8.210 nan 0.000 0.420 64 L N 7.781 129.075 121.223 0.118 0.000 2.464 64 L HA 0.692 5.032 4.340 -0.000 0.000 0.266 64 L C -1.742 175.358 176.870 0.383 0.000 0.965 64 L CA -0.194 54.779 54.840 0.222 0.000 0.833 64 L CB 1.888 44.014 42.059 0.112 0.000 1.296 64 L HN 0.604 nan 8.230 nan 0.000 0.405 65 I N 4.812 125.678 120.570 0.494 0.000 2.378 65 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 65 I C -1.246 175.170 176.117 0.499 0.000 0.992 65 I CA -0.437 61.192 61.300 0.549 0.000 1.154 65 I CB 1.595 39.883 38.000 0.478 0.000 1.315 65 I HN 0.504 nan 8.210 nan 0.000 0.448 66 F N 6.305 126.440 119.950 0.309 0.000 2.581 66 F HA 0.402 4.929 4.527 0.000 0.000 0.311 66 F C -1.303 174.605 175.800 0.180 0.000 1.113 66 F CA -0.666 57.445 58.000 0.185 0.000 0.935 66 F CB 2.343 41.400 39.000 0.096 0.000 1.232 66 F HN 0.467 nan 8.300 nan 0.000 0.445 67 W N 6.643 127.605 121.300 -0.564 0.000 2.308 67 W HA 0.467 5.127 4.660 -0.000 0.000 0.311 67 W C -1.115 175.126 176.519 -0.464 0.000 1.088 67 W CA -0.768 56.239 57.345 -0.562 0.000 1.309 67 W CB 1.595 30.415 29.460 -1.067 0.000 1.229 67 W HN 0.608 nan 8.180 nan 0.000 0.427 68 S N 5.175 120.503 115.700 -0.619 0.000 2.438 68 S HA 0.210 4.680 4.470 -0.000 0.000 0.293 68 S C -0.144 173.946 174.600 -0.851 0.000 1.141 68 S CA -0.791 57.132 58.200 -0.462 0.000 1.080 68 S CB 1.908 64.990 63.200 -0.196 0.000 0.978 68 S HN 0.551 nan 8.310 nan 0.000 0.479 69 K N 1.795 121.945 120.400 -0.417 0.000 2.511 69 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 69 K C -0.375 176.100 176.600 -0.208 0.000 1.008 69 K CA 0.753 56.940 56.287 -0.167 0.000 1.050 69 K CB 0.000 32.546 32.500 0.076 0.000 0.889 69 K HN 0.737 nan 8.250 nan 0.000 0.484 70 D N 1.736 122.047 120.400 -0.147 0.000 2.603 70 D HA -0.211 4.429 4.640 -0.000 0.000 0.180 70 D C 0.541 176.724 176.300 -0.194 0.000 0.972 70 D CA 1.792 55.727 54.000 -0.108 0.000 1.022 70 D CB -0.948 39.814 40.800 -0.065 0.000 1.079 70 D HN 0.622 nan 8.370 nan 0.000 0.455 71 I N -1.359 118.990 120.570 -0.368 0.000 3.673 71 I HA 0.457 4.627 4.170 -0.000 0.000 0.281 71 I C 1.525 177.376 176.117 -0.443 0.000 1.182 71 I CA 0.805 61.903 61.300 -0.336 0.000 1.391 71 I CB 0.705 38.526 38.000 -0.297 0.000 1.383 71 I HN 0.253 nan 8.210 nan 0.000 0.456 72 G N -0.303 107.981 108.800 -0.860 0.000 2.250 72 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.252 72 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.252 72 G C -1.485 172.905 174.900 -0.849 0.000 1.325 72 G CA -0.881 43.656 45.100 -0.937 0.000 1.091 72 G HN -0.114 nan 8.290 nan 0.000 0.476 73 Y N 1.089 121.302 120.300 -0.144 0.000 2.377 73 Y HA 0.574 5.124 4.550 -0.000 0.000 0.330 73 Y C 1.076 176.989 175.900 0.022 0.000 1.108 73 Y CA 0.488 58.606 58.100 0.029 0.000 1.308 73 Y CB 1.705 40.116 38.460 -0.081 0.000 1.216 73 Y HN 0.643 nan 8.280 nan 0.000 0.518 74 S N 4.939 120.828 115.700 0.316 0.000 2.478 74 S HA 0.606 5.076 4.470 -0.000 0.000 0.312 74 S C -1.522 173.341 174.600 0.439 0.000 1.094 74 S CA -0.534 57.827 58.200 0.268 0.000 1.081 74 S CB 0.202 63.503 63.200 0.169 0.000 1.007 74 S HN 0.435 nan 8.310 nan 0.000 0.475 75 F N 4.671 124.748 119.950 0.211 0.000 2.496 75 F HA 0.596 5.123 4.527 -0.000 0.000 0.341 75 F C -0.314 175.575 175.800 0.149 0.000 1.134 75 F CA -0.345 57.815 58.000 0.267 0.000 0.968 75 F CB 1.826 41.082 39.000 0.427 0.000 1.205 75 F HN 0.614 nan 8.300 nan 0.000 0.436 76 T N 5.821 120.138 114.554 -0.394 0.000 2.848 76 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 76 T C -1.806 172.558 174.700 -0.560 0.000 0.995 76 T CA -0.625 61.203 62.100 -0.452 0.000 0.970 76 T CB 1.213 69.947 68.868 -0.223 0.000 0.976 76 T HN 0.820 nan 8.240 nan 0.000 0.441 77 V N 4.009 123.562 119.914 -0.603 0.000 2.444 77 V HA 0.760 4.880 4.120 -0.000 0.000 0.294 77 V C 0.828 176.605 176.094 -0.529 0.000 1.022 77 V CA 0.731 62.712 62.300 -0.531 0.000 0.850 77 V CB 0.506 31.882 31.823 -0.744 0.000 0.992 77 V HN 1.792 nan 8.190 nan 0.000 0.426 78 G N 4.015 112.593 108.800 -0.370 0.000 2.198 78 G HA2 0.105 4.065 3.960 -0.000 0.000 0.257 78 G HA3 0.105 4.065 3.960 -0.000 0.000 0.257 78 G C 1.456 176.155 174.900 -0.334 0.000 1.042 78 G CA 0.861 45.691 45.100 -0.451 0.000 0.791 78 G HN 2.658 nan 8.290 nan 0.000 0.502 79 G N -2.283 106.384 108.800 -0.223 0.000 2.241 79 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.244 79 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.244 79 G C 0.443 175.233 174.900 -0.184 0.000 0.998 79 G CA 0.617 45.617 45.100 -0.166 0.000 0.621 79 G HN 1.821 nan 8.290 nan 0.000 0.519 80 S N 0.546 116.103 115.700 -0.240 0.000 2.462 80 S HA 0.596 5.066 4.470 -0.000 0.000 0.294 80 S C -0.245 174.235 174.600 -0.200 0.000 1.144 80 S CA -0.493 57.586 58.200 -0.202 0.000 1.088 80 S CB 2.328 65.402 63.200 -0.209 0.000 1.009 80 S HN 0.475 nan 8.310 nan 0.000 0.484 81 E N 1.520 121.629 120.200 -0.151 0.000 2.214 81 E HA 0.595 4.945 4.350 -0.000 0.000 0.274 81 E C -1.250 175.290 176.600 -0.101 0.000 0.977 81 E CA -0.583 55.740 56.400 -0.129 0.000 0.827 81 E CB 0.868 30.499 29.700 -0.116 0.000 1.130 81 E HN 0.398 nan 8.360 nan 0.000 0.394 82 I N 3.274 123.807 120.570 -0.061 0.000 2.934 82 I HA 0.386 4.556 4.170 -0.000 0.000 0.306 82 I C -1.544 174.502 176.117 -0.118 0.000 1.110 82 I CA -0.776 60.469 61.300 -0.091 0.000 1.019 82 I CB 1.821 39.793 38.000 -0.046 0.000 1.227 82 I HN 0.515 nan 8.210 nan 0.000 0.434 83 L N 5.360 126.412 121.223 -0.285 0.000 2.346 83 L HA 0.514 4.854 4.340 -0.000 0.000 0.276 83 L C -1.397 175.100 176.870 -0.621 0.000 1.006 83 L CA -0.552 54.117 54.840 -0.285 0.000 0.817 83 L CB 1.466 43.404 42.059 -0.201 0.000 1.272 83 L HN 0.371 nan 8.230 nan 0.000 0.421 84 F N 0.798 120.653 119.950 -0.157 0.000 2.361 84 F HA 0.331 4.858 4.527 -0.000 0.000 0.364 84 F C 0.463 176.191 175.800 -0.121 0.000 1.117 84 F CA -0.773 57.118 58.000 -0.181 0.000 1.071 84 F CB 1.196 39.960 39.000 -0.394 0.000 1.188 84 F HN 0.399 nan 8.300 nan 0.000 0.464 85 E N 1.754 121.955 120.200 0.003 0.000 2.392 85 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 85 E C -0.875 175.740 176.600 0.025 0.000 1.024 85 E CA 0.016 56.396 56.400 -0.033 0.000 0.903 85 E CB 1.106 30.775 29.700 -0.051 0.000 0.963 85 E HN 0.304 nan 8.360 nan 0.000 0.432 86 V N 5.263 125.165 119.914 -0.021 0.000 2.567 86 V HA 0.205 4.325 4.120 -0.000 0.000 0.298 86 V C -1.714 174.409 176.094 0.049 0.000 1.047 86 V CA -1.069 61.268 62.300 0.061 0.000 0.880 86 V CB 1.788 33.703 31.823 0.153 0.000 1.009 86 V HN 0.719 nan 8.190 nan 0.000 0.429 87 P HA 0.099 nan 4.420 nan 0.000 0.214 87 P C 0.340 177.688 177.300 0.080 0.000 1.163 87 P CA 0.402 63.530 63.100 0.047 0.000 0.881 87 P CB 0.716 32.435 31.700 0.032 0.000 0.775 88 E N 0.091 120.343 120.200 0.086 0.000 2.259 88 E HA 0.364 4.714 4.350 -0.000 0.000 0.281 88 E C -1.192 175.480 176.600 0.121 0.000 1.027 88 E CA -0.656 55.798 56.400 0.090 0.000 0.838 88 E CB 1.189 30.930 29.700 0.067 0.000 1.066 88 E HN -0.166 nan 8.360 nan 0.000 0.401 89 V N 4.895 124.880 119.914 0.119 0.000 2.409 89 V HA 0.396 4.516 4.120 -0.000 0.000 0.290 89 V C -0.678 175.452 176.094 0.060 0.000 1.017 89 V CA -0.225 62.139 62.300 0.108 0.000 0.841 89 V CB 1.473 33.395 31.823 0.165 0.000 1.003 89 V HN 0.792 nan 8.190 nan 0.000 0.426 90 T N 3.439 118.019 114.554 0.043 0.000 2.824 90 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 90 T C -0.165 174.554 174.700 0.032 0.000 0.995 90 T CA -0.424 61.699 62.100 0.038 0.000 1.009 90 T CB 1.526 70.417 68.868 0.038 0.000 0.955 90 T HN 1.216 nan 8.240 nan 0.000 0.452 91 V N 2.699 122.647 119.914 0.056 0.000 2.387 91 V HA 0.693 4.813 4.120 -0.000 0.000 0.260 91 V C 0.017 176.205 176.094 0.157 0.000 1.054 91 V CA 0.335 62.699 62.300 0.107 0.000 0.967 91 V CB -0.880 31.009 31.823 0.110 0.000 1.036 91 V HN 1.403 nan 8.190 nan 0.000 0.481 92 A N 7.142 130.030 122.820 0.114 0.000 2.568 92 A HA 0.964 5.284 4.320 -0.000 0.000 0.291 92 A C -3.157 174.202 177.584 -0.374 0.000 1.159 92 A CA -1.471 50.512 52.037 -0.090 0.000 0.679 92 A CB 1.503 20.447 19.000 -0.093 0.000 1.285 92 A HN 0.609 nan 8.150 nan 0.000 0.428 93 P HA 0.443 nan 4.420 nan 0.000 0.272 93 P C -0.858 176.232 177.300 -0.349 0.000 1.223 93 P CA -0.085 62.684 63.100 -0.551 0.000 0.784 93 P CB 1.099 32.609 31.700 -0.317 0.000 0.923 94 V N 1.839 121.453 119.914 -0.499 0.000 2.971 94 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 94 V C -1.646 174.143 176.094 -0.508 0.000 1.130 94 V CA -0.701 61.332 62.300 -0.445 0.000 0.964 94 V CB 2.112 33.654 31.823 -0.469 0.000 1.029 94 V HN 0.588 nan 8.190 nan 0.000 0.427 95 H N 5.774 124.537 119.070 -0.511 0.000 2.587 95 H HA 0.686 5.242 4.556 -0.000 0.000 0.325 95 H C -0.423 174.655 175.328 -0.416 0.000 1.012 95 H CA -0.249 55.411 56.048 -0.647 0.000 1.213 95 H CB 1.302 30.694 29.762 -0.616 0.000 1.431 95 H HN 0.819 nan 8.280 nan 0.000 0.492 96 I N 2.050 122.181 120.570 -0.733 0.000 2.441 96 I HA 0.574 4.744 4.170 -0.000 0.000 0.295 96 I C -1.040 174.554 176.117 -0.872 0.000 0.994 96 I CA -0.763 60.089 61.300 -0.747 0.000 1.144 96 I CB 1.576 39.195 38.000 -0.636 0.000 1.314 96 I HN 0.456 nan 8.210 nan 0.000 0.445 97 c N 3.782 121.928 118.600 -0.756 0.000 2.408 97 c HA 0.796 5.366 4.570 -0.000 0.000 0.321 97 c C 0.171 173.919 174.090 -0.570 0.000 1.245 97 c CA -0.156 55.805 56.329 -0.612 0.000 1.523 97 c CB 1.569 43.737 42.510 -0.569 0.000 2.178 97 c HN 0.886 nan 8.230 nan 0.000 0.488 98 T N 2.112 116.369 114.554 -0.495 0.000 2.971 98 T HA 0.730 5.080 4.350 -0.000 0.000 0.304 98 T C -0.834 173.795 174.700 -0.117 0.000 1.038 98 T CA -0.190 61.649 62.100 -0.434 0.000 1.007 98 T CB 1.031 69.419 68.868 -0.801 0.000 1.055 98 T HN 0.914 nan 8.240 nan 0.000 0.451 99 S N 3.588 119.295 115.700 0.012 0.000 2.536 99 S HA 0.778 5.248 4.470 -0.000 0.000 0.287 99 S C -1.499 173.247 174.600 0.243 0.000 1.101 99 S CA -0.956 57.350 58.200 0.178 0.000 0.950 99 S CB 1.485 64.704 63.200 0.033 0.000 1.056 99 S HN 0.829 nan 8.310 nan 0.000 0.481 100 W N 2.053 123.308 121.300 -0.074 0.000 2.736 100 W HA 0.697 5.357 4.660 -0.000 0.000 0.335 100 W C -1.020 175.367 176.519 -0.220 0.000 1.059 100 W CA -0.516 56.739 57.345 -0.151 0.000 1.226 100 W CB 1.437 30.715 29.460 -0.303 0.000 1.416 100 W HN 0.896 nan 8.180 nan 0.000 0.505 101 E N 3.702 123.252 120.200 -1.084 0.000 2.224 101 E HA 0.214 4.564 4.350 -0.000 0.000 0.265 101 E C 0.032 175.815 176.600 -1.362 0.000 0.878 101 E CA -0.239 55.512 56.400 -1.082 0.000 0.759 101 E CB 2.507 31.929 29.700 -0.463 0.000 1.164 101 E HN 0.490 nan 8.360 nan 0.000 0.414 102 S N 2.859 117.773 115.700 -1.311 0.000 2.348 102 S HA -0.170 4.300 4.470 -0.000 0.000 0.221 102 S C 1.779 176.200 174.600 -0.299 0.000 1.033 102 S CA 1.733 59.504 58.200 -0.715 0.000 1.010 102 S CB -0.128 62.869 63.200 -0.338 0.000 0.891 102 S HN 0.643 nan 8.310 nan 0.000 0.442 103 A N 0.395 123.066 122.820 -0.247 0.000 2.076 103 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 103 A C 2.165 179.690 177.584 -0.098 0.000 1.160 103 A CA 2.171 54.135 52.037 -0.122 0.000 0.653 103 A CB -0.472 18.468 19.000 -0.101 0.000 0.801 103 A HN 0.722 nan 8.150 nan 0.000 0.455 104 S N -4.124 111.490 115.700 -0.143 0.000 2.604 104 S HA 0.421 4.891 4.470 -0.000 0.000 0.235 104 S C 1.411 175.973 174.600 -0.063 0.000 1.043 104 S CA 1.119 59.269 58.200 -0.085 0.000 0.997 104 S CB 0.099 63.250 63.200 -0.081 0.000 0.956 104 S HN 1.913 nan 8.310 nan 0.000 0.535 105 G N 1.799 110.526 108.800 -0.121 0.000 2.184 105 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 105 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 105 G C 0.093 175.030 174.900 0.062 0.000 0.975 105 G CA 0.371 45.484 45.100 0.022 0.000 0.642 105 G HN 0.619 nan 8.290 nan 0.000 0.536 106 I N 1.354 121.907 120.570 -0.029 0.000 2.556 106 I HA 0.345 4.515 4.170 -0.000 0.000 0.284 106 I C 1.026 177.217 176.117 0.123 0.000 1.114 106 I CA -0.061 61.267 61.300 0.047 0.000 1.418 106 I CB 1.139 39.140 38.000 0.003 0.000 1.394 106 I HN 0.188 nan 8.210 nan 0.000 0.552 107 V N 4.239 124.301 119.914 0.246 0.000 2.628 107 V HA 0.566 4.686 4.120 -0.000 0.000 0.306 107 V C -0.449 175.787 176.094 0.237 0.000 1.045 107 V CA -0.579 61.916 62.300 0.325 0.000 0.905 107 V CB 1.862 34.028 31.823 0.572 0.000 0.997 107 V HN 0.761 nan 8.190 nan 0.000 0.436 108 E N 3.684 123.972 120.200 0.148 0.000 2.207 108 E HA 0.558 4.908 4.350 -0.000 0.000 0.270 108 E C -1.807 174.750 176.600 -0.071 0.000 0.927 108 E CA -0.506 55.920 56.400 0.044 0.000 0.799 108 E CB 2.840 32.625 29.700 0.141 0.000 1.172 108 E HN 0.737 nan 8.360 nan 0.000 0.404 109 F N 2.422 122.052 119.950 -0.532 0.000 2.577 109 F HA 0.334 4.861 4.527 -0.000 0.000 0.344 109 F C -1.648 173.807 175.800 -0.576 0.000 1.145 109 F CA -0.722 56.865 58.000 -0.689 0.000 0.996 109 F CB 0.721 38.849 39.000 -1.453 0.000 1.248 109 F HN 0.426 nan 8.300 nan 0.000 0.447 110 W N 6.226 127.201 121.300 -0.542 0.000 2.335 110 W HA 0.633 5.293 4.660 -0.000 0.000 0.307 110 W C -1.046 175.191 176.519 -0.471 0.000 1.117 110 W CA -0.894 56.202 57.345 -0.416 0.000 1.228 110 W CB 1.405 30.617 29.460 -0.414 0.000 1.240 110 W HN 0.119 nan 8.180 nan 0.000 0.468 111 V N 4.790 124.640 119.914 -0.106 0.000 2.384 111 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 111 V C -0.185 175.812 176.094 -0.161 0.000 1.020 111 V CA -0.916 61.303 62.300 -0.134 0.000 0.850 111 V CB 1.370 33.196 31.823 0.005 0.000 0.987 111 V HN 0.607 nan 8.190 nan 0.000 0.436 112 D N 4.590 124.852 120.400 -0.231 0.000 2.692 112 D HA -0.202 4.438 4.640 -0.000 0.000 0.233 112 D C 1.333 177.166 176.300 -0.778 0.000 1.172 112 D CA 1.647 55.424 54.000 -0.372 0.000 0.636 112 D CB -1.002 39.720 40.800 -0.130 0.000 1.028 112 D HN 1.373 nan 8.370 nan 0.000 0.419 113 G N -0.733 107.611 108.800 -0.759 0.000 2.184 113 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.264 113 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.264 113 G C 0.275 175.155 174.900 -0.033 0.000 0.975 113 G CA 0.829 45.554 45.100 -0.626 0.000 0.642 113 G HN 0.515 nan 8.290 nan 0.000 0.536 114 K N 0.972 121.363 120.400 -0.016 0.000 2.259 114 K HA 0.581 4.901 4.320 -0.000 0.000 0.252 114 K C -2.784 173.681 176.600 -0.225 0.000 0.936 114 K CA -2.053 54.221 56.287 -0.022 0.000 0.810 114 K CB 3.035 35.490 32.500 -0.076 0.000 1.143 114 K HN 0.033 nan 8.250 nan 0.000 0.427 115 P HA 0.292 nan 4.420 nan 0.000 0.300 115 P C -0.818 176.137 177.300 -0.575 0.000 1.326 115 P CA -0.756 61.655 63.100 -1.148 0.000 0.844 115 P CB 1.099 31.714 31.700 -1.808 0.000 0.992 116 R N 1.220 121.440 120.500 -0.466 0.000 2.649 116 R HA 0.280 4.620 4.340 -0.000 0.000 0.270 116 R C 0.490 176.679 176.300 -0.185 0.000 1.105 116 R CA -0.635 55.331 56.100 -0.223 0.000 1.193 116 R CB 0.265 30.485 30.300 -0.133 0.000 1.120 116 R HN 0.409 nan 8.270 nan 0.000 0.561 117 V N -0.389 119.506 119.914 -0.032 0.000 3.376 117 V HA 0.232 4.352 4.120 -0.000 0.000 0.303 117 V C 0.619 176.752 176.094 0.064 0.000 1.100 117 V CA -0.380 61.912 62.300 -0.014 0.000 1.126 117 V CB 0.230 32.057 31.823 0.008 0.000 1.085 117 V HN 0.512 nan 8.190 nan 0.000 0.480 118 R N 2.028 122.549 120.500 0.035 0.000 2.357 118 R HA 0.536 4.876 4.340 -0.000 0.000 0.296 118 R C -0.358 176.000 176.300 0.097 0.000 1.052 118 R CA -0.564 55.584 56.100 0.080 0.000 0.988 118 R CB 1.063 31.384 30.300 0.036 0.000 1.025 118 R HN 0.771 nan 8.270 nan 0.000 0.469 119 K N 0.594 121.085 120.400 0.152 0.000 2.349 119 K HA 0.424 4.744 4.320 -0.000 0.000 0.243 119 K C -0.531 176.138 176.600 0.116 0.000 1.058 119 K CA -0.850 55.492 56.287 0.091 0.000 0.871 119 K CB 1.924 34.437 32.500 0.022 0.000 1.337 119 K HN 0.278 nan 8.250 nan 0.000 0.469 120 S N 0.667 116.414 115.700 0.079 0.000 2.501 120 S HA 0.660 5.130 4.470 -0.000 0.000 0.301 120 S C -1.278 173.394 174.600 0.120 0.000 1.096 120 S CA -0.752 57.508 58.200 0.100 0.000 1.063 120 S CB 0.489 63.722 63.200 0.056 0.000 1.042 120 S HN 0.418 nan 8.310 nan 0.000 0.494 121 L N 3.093 124.431 121.223 0.192 0.000 2.549 121 L HA 0.406 4.746 4.340 -0.000 0.000 0.259 121 L C -0.853 176.181 176.870 0.274 0.000 0.934 121 L CA -0.759 54.186 54.840 0.175 0.000 0.865 121 L CB 1.371 43.532 42.059 0.169 0.000 1.352 121 L HN 0.624 nan 8.230 nan 0.000 0.410 122 K N 2.786 123.249 120.400 0.106 0.000 3.602 122 K HA -0.218 4.102 4.320 -0.000 0.000 0.274 122 K C -0.034 176.787 176.600 0.367 0.000 0.864 122 K CA 0.805 57.160 56.287 0.114 0.000 0.682 122 K CB -0.977 31.423 32.500 -0.168 0.000 1.576 122 K HN 0.557 nan 8.250 nan 0.000 0.447 123 K N 0.278 120.832 120.400 0.255 0.000 2.472 123 K HA 0.058 4.378 4.320 -0.000 0.000 0.280 123 K C 1.172 177.900 176.600 0.212 0.000 1.028 123 K CA 1.261 57.670 56.287 0.203 0.000 1.045 123 K CB 0.091 32.652 32.500 0.102 0.000 0.902 123 K HN 0.538 nan 8.250 nan 0.000 0.478 124 G N 2.819 111.746 108.800 0.212 0.000 2.175 124 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 124 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 124 G C -0.119 174.956 174.900 0.292 0.000 0.982 124 G CA 0.261 45.473 45.100 0.186 0.000 0.641 124 G HN 0.689 nan 8.290 nan 0.000 0.527 125 Y N 1.177 121.651 120.300 0.290 0.000 2.279 125 Y HA 0.526 5.076 4.550 -0.000 0.000 0.350 125 Y C 0.673 176.778 175.900 0.341 0.000 1.288 125 Y CA 1.036 59.299 58.100 0.271 0.000 1.547 125 Y CB 1.041 39.632 38.460 0.219 0.000 1.381 125 Y HN 0.074 nan 8.280 nan 0.000 0.630 126 T N 2.850 117.130 114.554 -0.457 0.000 3.170 126 T HA 0.343 4.693 4.350 -0.000 0.000 0.315 126 T C -1.564 172.906 174.700 -0.383 0.000 0.967 126 T CA -0.641 61.341 62.100 -0.196 0.000 1.024 126 T CB 0.247 69.038 68.868 -0.128 0.000 1.018 126 T HN 0.457 nan 8.240 nan 0.000 0.449 127 V N 3.164 123.062 119.914 -0.026 0.000 2.637 127 V HA 0.513 4.633 4.120 -0.000 0.000 0.296 127 V C 1.375 177.533 176.094 0.105 0.000 1.046 127 V CA -0.492 61.835 62.300 0.046 0.000 1.066 127 V CB 1.075 33.013 31.823 0.192 0.000 0.968 127 V HN 0.944 nan 8.190 nan 0.000 0.483 128 G N 2.479 111.365 108.800 0.143 0.000 2.442 128 G HA2 0.431 4.391 3.960 -0.000 0.000 0.249 128 G HA3 0.431 4.391 3.960 -0.000 0.000 0.249 128 G C 0.797 175.854 174.900 0.262 0.000 1.263 128 G CA 0.155 45.355 45.100 0.167 0.000 0.846 128 G HN 1.074 nan 8.290 nan 0.000 0.555 129 A N 1.422 124.360 122.820 0.197 0.000 2.030 129 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 129 A C 1.415 179.111 177.584 0.188 0.000 1.164 129 A CA 0.863 53.029 52.037 0.214 0.000 0.697 129 A CB -0.150 18.944 19.000 0.156 0.000 0.827 129 A HN 0.763 nan 8.150 nan 0.000 0.457 130 E N 0.684 120.976 120.200 0.153 0.000 1.892 130 E HA 0.573 4.923 4.350 -0.000 0.000 0.271 130 E C -0.005 176.725 176.600 0.217 0.000 1.146 130 E CA -0.163 56.325 56.400 0.147 0.000 1.096 130 E CB 0.162 29.914 29.700 0.086 0.000 1.155 130 E HN 0.341 nan 8.360 nan 0.000 0.458 131 A N 2.195 125.074 122.820 0.098 0.000 2.248 131 A HA 0.603 4.923 4.320 -0.000 0.000 0.316 131 A C -0.293 177.143 177.584 -0.246 0.000 1.101 131 A CA -0.789 51.169 52.037 -0.131 0.000 0.875 131 A CB 1.747 20.220 19.000 -0.877 0.000 1.207 131 A HN 0.427 nan 8.150 nan 0.000 0.504 132 S N 0.070 115.419 115.700 -0.584 0.000 2.659 132 S HA 0.602 5.072 4.470 -0.000 0.000 0.312 132 S C -0.938 173.336 174.600 -0.543 0.000 1.114 132 S CA -0.534 57.255 58.200 -0.684 0.000 1.063 132 S CB -0.038 62.394 63.200 -1.280 0.000 0.996 132 S HN 0.464 nan 8.310 nan 0.000 0.478 133 I N 5.982 126.318 120.570 -0.389 0.000 2.339 133 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 133 I C -0.471 175.508 176.117 -0.228 0.000 0.994 133 I CA -0.600 60.490 61.300 -0.350 0.000 1.191 133 I CB 1.337 39.206 38.000 -0.219 0.000 1.343 133 I HN 0.514 nan 8.210 nan 0.000 0.458 134 I N 6.570 126.973 120.570 -0.277 0.000 2.545 134 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 134 I C -1.065 174.959 176.117 -0.154 0.000 1.040 134 I CA -0.885 60.313 61.300 -0.168 0.000 1.068 134 I CB 2.625 40.494 38.000 -0.218 0.000 1.251 134 I HN 0.278 nan 8.210 nan 0.000 0.424 135 L N 4.461 125.657 121.223 -0.044 0.000 2.307 135 L HA 0.632 4.972 4.340 -0.000 0.000 0.284 135 L C 0.741 177.510 176.870 -0.169 0.000 1.023 135 L CA 0.189 55.018 54.840 -0.018 0.000 0.810 135 L CB 1.266 43.410 42.059 0.142 0.000 1.231 135 L HN 0.870 nan 8.230 nan 0.000 0.423 136 G N 1.552 110.131 108.800 -0.369 0.000 2.176 136 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.232 136 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.232 136 G C 0.136 174.715 174.900 -0.534 0.000 0.986 136 G CA -0.329 44.309 45.100 -0.771 0.000 0.643 136 G HN 0.451 nan 8.290 nan 0.000 0.522 137 Q N -0.511 119.016 119.800 -0.456 0.000 2.435 137 Q HA 0.442 4.782 4.340 -0.000 0.000 0.282 137 Q C -1.408 174.392 176.000 -0.334 0.000 1.020 137 Q CA -0.751 54.730 55.803 -0.537 0.000 0.820 137 Q CB 1.693 29.673 28.738 -1.263 0.000 1.436 137 Q HN 0.263 nan 8.270 nan 0.000 0.395 138 E N 1.704 121.827 120.200 -0.128 0.000 2.174 138 E HA 0.224 4.574 4.350 -0.000 0.000 0.282 138 E C -0.990 175.699 176.600 0.147 0.000 0.992 138 E CA -0.312 56.113 56.400 0.041 0.000 0.803 138 E CB 1.068 30.861 29.700 0.156 0.000 1.090 138 E HN 0.424 nan 8.360 nan 0.000 0.396 139 Q N 2.646 122.507 119.800 0.103 0.000 2.286 139 Q HA 0.131 4.471 4.340 -0.000 0.000 0.257 139 Q C -0.230 175.808 176.000 0.063 0.000 0.941 139 Q CA -0.138 55.743 55.803 0.131 0.000 0.912 139 Q CB 1.004 29.762 28.738 0.032 0.000 1.192 139 Q HN 0.379 nan 8.270 nan 0.000 0.410 140 D N 0.221 120.643 120.400 0.036 0.000 2.441 140 D HA 0.058 4.698 4.640 -0.000 0.000 0.210 140 D C -0.045 176.249 176.300 -0.010 0.000 1.102 140 D CA 0.441 54.443 54.000 0.003 0.000 0.840 140 D CB 0.755 41.551 40.800 -0.006 0.000 0.990 140 D HN 0.478 nan 8.370 nan 0.000 0.505 141 S N -0.921 114.763 115.700 -0.026 0.000 2.638 141 S HA 0.387 4.857 4.470 -0.000 0.000 0.274 141 S C -0.643 173.976 174.600 0.031 0.000 1.157 141 S CA -0.856 57.350 58.200 0.008 0.000 0.826 141 S CB 1.119 64.305 63.200 -0.022 0.000 1.139 141 S HN -0.104 nan 8.310 nan 0.000 0.474 142 F N 2.547 122.458 119.950 -0.065 0.000 2.440 142 F HA 0.361 4.888 4.527 0.000 0.000 0.379 142 F C 1.719 177.472 175.800 -0.079 0.000 1.061 142 F CA 1.541 59.503 58.000 -0.062 0.000 1.026 142 F CB -0.730 38.240 39.000 -0.050 0.000 0.967 142 F HN 1.290 nan 8.300 nan 0.000 0.547 143 G N 3.422 112.009 108.800 -0.354 0.000 2.225 143 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.267 143 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.267 143 G C 0.277 175.026 174.900 -0.251 0.000 1.024 143 G CA 0.189 45.134 45.100 -0.259 0.000 0.784 143 G HN 1.456 nan 8.290 nan 0.000 0.507 144 G N -1.518 107.077 108.800 -0.342 0.000 2.600 144 G HA2 0.644 4.604 3.960 -0.000 0.000 0.293 144 G HA3 0.644 4.604 3.960 -0.000 0.000 0.293 144 G C -0.274 174.208 174.900 -0.696 0.000 1.408 144 G CA 0.128 44.792 45.100 -0.726 0.000 0.782 144 G HN 1.181 nan 8.290 nan 0.000 0.482 145 N N -1.055 117.207 118.700 -0.729 0.000 2.663 145 N HA -0.149 4.591 4.740 -0.000 0.000 0.263 145 N C -0.826 174.562 175.510 -0.203 0.000 1.109 145 N CA 0.419 53.247 53.050 -0.369 0.000 0.701 145 N CB -0.965 37.416 38.487 -0.176 0.000 0.879 145 N HN 0.401 nan 8.380 nan 0.000 0.550 146 F N 0.908 120.814 119.950 -0.073 0.000 2.396 146 F HA 0.345 4.872 4.527 -0.000 0.000 0.343 146 F C 1.347 177.133 175.800 -0.023 0.000 1.104 146 F CA -0.897 57.065 58.000 -0.063 0.000 1.161 146 F CB 0.696 39.645 39.000 -0.085 0.000 1.146 146 F HN 0.053 nan 8.300 nan 0.000 0.522 147 E N 0.962 121.289 120.200 0.212 0.000 2.197 147 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 147 E C 0.868 177.536 176.600 0.114 0.000 0.995 147 E CA -0.300 56.179 56.400 0.132 0.000 0.808 147 E CB 1.659 31.423 29.700 0.106 0.000 1.093 147 E HN 0.884 nan 8.360 nan 0.000 0.394 148 G N 1.579 110.435 108.800 0.093 0.000 2.421 148 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 148 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 148 G C 1.281 176.221 174.900 0.067 0.000 1.143 148 G CA 0.441 45.584 45.100 0.072 0.000 0.784 148 G HN 0.488 nan 8.290 nan 0.000 0.541 149 S N -0.189 115.559 115.700 0.081 0.000 2.607 149 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 149 S C 1.689 176.363 174.600 0.124 0.000 0.969 149 S CA 0.364 58.619 58.200 0.092 0.000 0.927 149 S CB 0.234 63.487 63.200 0.088 0.000 0.772 149 S HN 0.483 nan 8.310 nan 0.000 0.533 150 Q N 1.015 120.893 119.800 0.131 0.000 2.282 150 Q HA 0.313 4.653 4.340 -0.000 0.000 0.206 150 Q C 0.089 176.140 176.000 0.083 0.000 0.878 150 Q CA -0.269 55.639 55.803 0.175 0.000 0.944 150 Q CB 0.393 29.288 28.738 0.260 0.000 1.100 150 Q HN 0.350 nan 8.270 nan 0.000 0.509 151 S N 0.879 116.597 115.700 0.031 0.000 2.554 151 S HA 0.010 4.480 4.470 -0.000 0.000 0.290 151 S C -0.444 174.112 174.600 -0.074 0.000 1.309 151 S CA -0.088 58.078 58.200 -0.057 0.000 1.047 151 S CB 0.202 63.380 63.200 -0.037 0.000 0.828 151 S HN 0.255 nan 8.310 nan 0.000 0.509 152 L N 5.717 126.814 121.223 -0.210 0.000 2.282 152 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 152 L C -1.050 175.690 176.870 -0.216 0.000 1.033 152 L CA -0.212 54.465 54.840 -0.273 0.000 0.807 152 L CB 1.316 43.180 42.059 -0.326 0.000 1.209 152 L HN 0.339 nan 8.230 nan 0.000 0.423 153 V N 6.390 126.211 119.914 -0.154 0.000 2.326 153 V HA 0.956 5.076 4.120 -0.000 0.000 0.281 153 V C 0.526 176.623 176.094 0.005 0.000 1.015 153 V CA 0.405 62.693 62.300 -0.019 0.000 0.823 153 V CB -0.026 31.787 31.823 -0.018 0.000 1.009 153 V HN 1.185 nan 8.190 nan 0.000 0.436 154 G N 4.430 113.316 108.800 0.143 0.000 2.439 154 G HA2 0.130 4.090 3.960 -0.000 0.000 0.186 154 G HA3 0.130 4.090 3.960 -0.000 0.000 0.186 154 G C -1.969 173.100 174.900 0.281 0.000 1.260 154 G CA -0.648 44.529 45.100 0.128 0.000 1.020 154 G HN 0.468 nan 8.290 nan 0.000 0.470 155 D N 0.214 120.803 120.400 0.315 0.000 2.278 155 D HA 0.737 5.377 4.640 -0.000 0.000 0.245 155 D C -0.608 176.054 176.300 0.604 0.000 1.052 155 D CA 0.024 54.283 54.000 0.431 0.000 0.834 155 D CB 2.139 43.185 40.800 0.411 0.000 1.194 155 D HN 0.592 nan 8.370 nan 0.000 0.481 156 I N 1.159 122.090 120.570 0.601 0.000 2.686 156 I HA 0.797 4.967 4.170 -0.000 0.000 0.295 156 I C -0.436 175.999 176.117 0.529 0.000 1.114 156 I CA -0.163 61.485 61.300 0.580 0.000 1.038 156 I CB 1.756 40.048 38.000 0.487 0.000 1.238 156 I HN 0.450 nan 8.210 nan 0.000 0.420 157 G N 3.236 112.244 108.800 0.348 0.000 2.550 157 G HA2 0.293 4.253 3.960 -0.000 0.000 0.293 157 G HA3 0.293 4.253 3.960 -0.000 0.000 0.293 157 G C -0.762 173.822 174.900 -0.527 0.000 1.402 157 G CA -0.523 44.549 45.100 -0.047 0.000 0.784 157 G HN 0.673 nan 8.290 nan 0.000 0.482 158 N N -2.070 115.729 118.700 -1.500 0.000 2.741 158 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 158 N C 0.196 175.337 175.510 -0.616 0.000 1.112 158 N CA 1.183 53.602 53.050 -1.052 0.000 0.750 158 N CB -1.441 36.915 38.487 -0.217 0.000 1.119 158 N HN 1.447 nan 8.380 nan 0.000 0.561 159 V N -1.027 118.471 119.914 -0.695 0.000 2.508 159 V HA 0.521 4.641 4.120 -0.000 0.000 0.281 159 V C 0.312 176.415 176.094 0.016 0.000 1.041 159 V CA -0.278 61.912 62.300 -0.184 0.000 1.016 159 V CB 0.961 32.773 31.823 -0.019 0.000 0.984 159 V HN 0.313 nan 8.190 nan 0.000 0.478 160 N N 5.500 124.194 118.700 -0.010 0.000 2.260 160 N HA 0.632 5.372 4.740 -0.000 0.000 0.293 160 N C -1.170 174.272 175.510 -0.114 0.000 1.058 160 N CA -0.545 52.458 53.050 -0.079 0.000 0.824 160 N CB 2.138 40.555 38.487 -0.117 0.000 1.551 160 N HN 0.861 nan 8.380 nan 0.000 0.475 161 M N 2.208 121.674 119.600 -0.224 0.000 2.259 161 M HA 0.456 4.936 4.480 -0.000 0.000 0.304 161 M C -1.375 174.862 176.300 -0.106 0.000 1.019 161 M CA -0.544 54.738 55.300 -0.030 0.000 0.922 161 M CB 1.567 34.194 32.600 0.045 0.000 1.600 161 M HN 0.480 nan 8.290 nan 0.000 0.433 162 W N 2.179 123.487 121.300 0.014 0.000 2.260 162 W HA 0.251 4.911 4.660 -0.000 0.000 0.366 162 W C 0.488 177.108 176.519 0.169 0.000 1.315 162 W CA -0.189 57.178 57.345 0.036 0.000 1.458 162 W CB 0.846 30.081 29.460 -0.376 0.000 1.255 162 W HN 0.630 nan 8.180 nan 0.000 0.671 163 D N -0.517 120.242 120.400 0.598 0.000 2.559 163 D HA 0.098 4.738 4.640 -0.000 0.000 0.234 163 D C -0.400 176.289 176.300 0.649 0.000 1.226 163 D CA -0.101 54.232 54.000 0.554 0.000 0.830 163 D CB -0.595 40.464 40.800 0.432 0.000 1.028 163 D HN 0.110 nan 8.370 nan 0.000 0.492 164 F N -1.818 118.328 119.950 0.327 0.000 2.980 164 F HA 0.708 5.235 4.527 -0.000 0.000 0.335 164 F C -1.096 174.784 175.800 0.132 0.000 1.210 164 F CA -1.812 56.303 58.000 0.190 0.000 0.986 164 F CB 0.558 39.648 39.000 0.150 0.000 1.469 164 F HN -0.294 nan 8.300 nan 0.000 0.519 165 V N 2.759 122.733 119.914 0.101 0.000 2.347 165 V HA 0.364 4.484 4.120 -0.000 0.000 0.280 165 V C -0.459 175.523 176.094 -0.187 0.000 1.021 165 V CA -0.551 61.696 62.300 -0.090 0.000 0.847 165 V CB 0.930 32.740 31.823 -0.021 0.000 0.990 165 V HN 0.522 nan 8.190 nan 0.000 0.444 166 L N 5.016 125.972 121.223 -0.444 0.000 2.410 166 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 166 L C 1.051 177.707 176.870 -0.357 0.000 1.152 166 L CA 0.968 55.491 54.840 -0.529 0.000 0.855 166 L CB 1.151 42.694 42.059 -0.861 0.000 1.129 166 L HN 0.886 nan 8.230 nan 0.000 0.463 167 S N 5.079 120.610 115.700 -0.281 0.000 2.596 167 S HA 0.300 4.770 4.470 -0.000 0.000 0.260 167 S C -1.611 172.792 174.600 -0.328 0.000 1.336 167 S CA -0.845 57.230 58.200 -0.208 0.000 0.993 167 S CB 0.447 63.571 63.200 -0.128 0.000 0.923 167 S HN 0.539 nan 8.310 nan 0.000 0.567 168 P HA -0.106 nan 4.420 nan 0.000 0.216 168 P C 0.808 177.899 177.300 -0.349 0.000 1.153 168 P CA 1.417 64.353 63.100 -0.274 0.000 0.858 168 P CB -0.210 31.503 31.700 0.021 0.000 0.789 169 D N -0.252 120.009 120.400 -0.232 0.000 2.178 169 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 169 D C 1.832 177.941 176.300 -0.318 0.000 0.980 169 D CA 1.115 54.989 54.000 -0.209 0.000 0.842 169 D CB -0.354 40.367 40.800 -0.131 0.000 0.948 169 D HN 0.389 nan 8.370 nan 0.000 0.472 170 E N 0.128 120.049 120.200 -0.464 0.000 2.170 170 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 170 E C 2.258 178.436 176.600 -0.703 0.000 0.981 170 E CA 0.104 56.075 56.400 -0.716 0.000 0.830 170 E CB 0.232 29.331 29.700 -1.003 0.000 0.775 170 E HN 0.241 nan 8.360 nan 0.000 0.470 171 I N 1.499 121.637 120.570 -0.719 0.000 2.286 171 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 171 I C 2.107 177.967 176.117 -0.428 0.000 1.115 171 I CA 1.098 61.972 61.300 -0.710 0.000 1.392 171 I CB -0.835 36.451 38.000 -1.190 0.000 1.065 171 I HN 0.133 nan 8.210 nan 0.000 0.418 172 N N 1.130 119.606 118.700 -0.374 0.000 2.084 172 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 172 N C 1.981 177.451 175.510 -0.067 0.000 1.030 172 N CA 2.580 55.539 53.050 -0.151 0.000 0.849 172 N CB -0.148 38.265 38.487 -0.124 0.000 1.012 172 N HN 0.500 nan 8.380 nan 0.000 0.423 173 T N -1.360 113.115 114.554 -0.131 0.000 2.708 173 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 173 T C 2.050 176.719 174.700 -0.052 0.000 1.037 173 T CA 1.237 63.292 62.100 -0.076 0.000 1.146 173 T CB -0.709 68.119 68.868 -0.066 0.000 0.865 173 T HN 0.153 nan 8.240 nan 0.000 0.435 174 I N 0.513 121.038 120.570 -0.075 0.000 2.194 174 I HA -0.127 4.043 4.170 -0.000 0.000 0.246 174 I C 2.421 178.534 176.117 -0.006 0.000 1.093 174 I CA 1.614 62.918 61.300 0.007 0.000 1.355 174 I CB -0.593 37.409 38.000 0.004 0.000 1.046 174 I HN 0.255 nan 8.210 nan 0.000 0.413 175 Y N 0.743 120.951 120.300 -0.152 0.000 2.128 175 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 175 Y C 2.125 177.894 175.900 -0.218 0.000 1.154 175 Y CA 1.603 59.543 58.100 -0.267 0.000 1.149 175 Y CB -0.431 37.943 38.460 -0.144 0.000 0.976 175 Y HN 0.038 nan 8.280 nan 0.000 0.505 176 L N -0.038 121.036 121.223 -0.249 0.000 2.551 176 L HA 0.107 4.447 4.340 -0.000 0.000 0.228 176 L C 2.093 178.841 176.870 -0.203 0.000 1.153 176 L CA 1.526 56.186 54.840 -0.300 0.000 0.851 176 L CB -0.816 41.163 42.059 -0.133 0.000 0.959 176 L HN 0.595 nan 8.230 nan 0.000 0.451 177 G N -2.307 106.409 108.800 -0.140 0.000 2.213 177 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 177 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 177 G C 0.878 175.778 174.900 0.001 0.000 0.992 177 G CA -0.072 44.989 45.100 -0.066 0.000 0.632 177 G HN 0.686 nan 8.290 nan 0.000 0.511 178 G N 0.813 109.615 108.800 0.003 0.000 2.794 178 G HA2 0.433 4.393 3.960 -0.000 0.000 0.249 178 G HA3 0.433 4.393 3.960 -0.000 0.000 0.249 178 G C -1.675 173.291 174.900 0.109 0.000 1.236 178 G CA 0.381 45.510 45.100 0.048 0.000 0.880 178 G HN 0.457 nan 8.290 nan 0.000 0.586 179 P HA 0.540 nan 4.420 nan 0.000 0.298 179 P C -1.509 175.987 177.300 0.326 0.000 1.314 179 P CA -0.488 62.726 63.100 0.191 0.000 0.854 179 P CB 1.434 33.213 31.700 0.131 0.000 1.019 180 F N 0.958 121.011 119.950 0.172 0.000 2.623 180 F HA 0.288 4.815 4.527 -0.000 0.000 0.323 180 F C -0.822 175.177 175.800 0.332 0.000 1.158 180 F CA -0.240 57.911 58.000 0.252 0.000 1.030 180 F CB 1.871 41.028 39.000 0.262 0.000 1.280 180 F HN 0.092 nan 8.300 nan 0.000 0.474 181 S N 7.103 122.774 115.700 -0.049 0.000 2.430 181 S HA 0.429 4.899 4.470 -0.000 0.000 0.289 181 S C -2.466 172.083 174.600 -0.086 0.000 1.143 181 S CA -1.091 57.096 58.200 -0.020 0.000 1.067 181 S CB 0.739 63.890 63.200 -0.081 0.000 0.964 181 S HN 0.301 nan 8.310 nan 0.000 0.485 182 P HA 0.234 nan 4.420 nan 0.000 0.272 182 P C 0.099 177.152 177.300 -0.411 0.000 1.230 182 P CA -0.315 62.174 63.100 -1.018 0.000 0.788 182 P CB 0.456 31.549 31.700 -1.012 0.000 0.949 183 N N -0.534 117.985 118.700 -0.302 0.000 2.118 183 N HA 0.044 4.784 4.740 -0.000 0.000 0.226 183 N C 0.276 175.799 175.510 0.020 0.000 1.305 183 N CA 0.056 53.084 53.050 -0.036 0.000 0.890 183 N CB -0.326 38.232 38.487 0.118 0.000 1.118 183 N HN 0.127 nan 8.380 nan 0.000 0.511 184 V N -0.417 119.489 119.914 -0.014 0.000 2.854 184 V HA 0.381 4.501 4.120 -0.000 0.000 0.236 184 V C -0.152 175.972 176.094 0.049 0.000 1.157 184 V CA 0.376 62.716 62.300 0.067 0.000 1.187 184 V CB 0.108 32.015 31.823 0.141 0.000 0.949 184 V HN 0.076 nan 8.190 nan 0.000 0.488 185 L N 1.194 122.413 121.223 -0.007 0.000 2.346 185 L HA 0.519 4.859 4.340 -0.000 0.000 0.276 185 L C -0.543 176.303 176.870 -0.039 0.000 1.006 185 L CA -0.177 54.684 54.840 0.036 0.000 0.817 185 L CB 0.969 43.096 42.059 0.114 0.000 1.272 185 L HN 0.296 nan 8.230 nan 0.000 0.421 186 N N 1.992 120.724 118.700 0.053 0.000 2.519 186 N HA 0.094 4.834 4.740 -0.000 0.000 0.286 186 N C 0.399 176.021 175.510 0.187 0.000 1.079 186 N CA -0.508 52.577 53.050 0.057 0.000 0.878 186 N CB 1.093 39.582 38.487 0.003 0.000 1.375 186 N HN 0.721 nan 8.380 nan 0.000 0.514 187 W N 3.392 124.693 121.300 0.002 0.000 2.342 187 W HA -0.137 4.523 4.660 -0.000 0.000 0.297 187 W C 1.046 177.580 176.519 0.025 0.000 1.213 187 W CA 0.937 58.300 57.345 0.031 0.000 1.251 187 W CB 0.259 29.749 29.460 0.050 0.000 1.136 187 W HN 0.588 nan 8.180 nan 0.000 0.526 188 R N -0.186 120.395 120.500 0.134 0.000 2.339 188 R HA 0.030 4.370 4.340 -0.000 0.000 0.199 188 R C 0.524 176.810 176.300 -0.023 0.000 1.018 188 R CA 0.765 56.876 56.100 0.019 0.000 1.036 188 R CB -0.136 30.203 30.300 0.065 0.000 0.899 188 R HN -0.004 nan 8.270 nan 0.000 0.473 189 A N 0.428 123.239 122.820 -0.013 0.000 3.339 189 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 189 A C -1.015 176.581 177.584 0.021 0.000 0.974 189 A CA -0.613 51.422 52.037 -0.003 0.000 1.050 189 A CB 0.257 19.264 19.000 0.011 0.000 1.271 189 A HN 0.113 nan 8.150 nan 0.000 0.565 190 L N 0.778 122.001 121.223 -0.001 0.000 2.281 190 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 190 L C 0.237 177.238 176.870 0.219 0.000 1.074 190 L CA 0.341 55.234 54.840 0.088 0.000 0.817 190 L CB 0.828 42.842 42.059 -0.076 0.000 1.168 190 L HN 0.315 nan 8.230 nan 0.000 0.434 191 K N 5.389 125.901 120.400 0.187 0.000 2.268 191 K HA 0.338 4.658 4.320 -0.000 0.000 0.276 191 K C -1.255 175.479 176.600 0.224 0.000 1.080 191 K CA -0.333 56.039 56.287 0.142 0.000 0.910 191 K CB 0.585 33.128 32.500 0.072 0.000 1.163 191 K HN 0.522 nan 8.250 nan 0.000 0.465 192 Y N -0.446 119.877 120.300 0.037 0.000 2.857 192 Y HA 0.624 5.174 4.550 -0.000 0.000 0.318 192 Y C -0.983 174.927 175.900 0.017 0.000 1.313 192 Y CA -1.487 56.642 58.100 0.047 0.000 1.117 192 Y CB 1.321 39.840 38.460 0.099 0.000 1.344 192 Y HN 0.340 nan 8.280 nan 0.000 0.525 193 E N 0.943 121.234 120.200 0.152 0.000 2.313 193 E HA 0.523 4.873 4.350 -0.000 0.000 0.280 193 E C -2.199 174.398 176.600 -0.005 0.000 0.898 193 E CA -0.579 55.820 56.400 -0.002 0.000 0.803 193 E CB 2.385 32.084 29.700 -0.002 0.000 1.286 193 E HN 0.647 nan 8.360 nan 0.000 0.401 194 V N 3.294 123.184 119.914 -0.041 0.000 2.617 194 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 194 V C -0.365 175.578 176.094 -0.252 0.000 1.048 194 V CA -0.241 61.981 62.300 -0.130 0.000 0.964 194 V CB 1.766 33.573 31.823 -0.027 0.000 1.004 194 V HN 0.684 nan 8.190 nan 0.000 0.466 195 Q N 1.752 121.298 119.800 -0.423 0.000 2.284 195 Q HA 0.631 4.971 4.340 -0.000 0.000 0.269 195 Q C -0.231 175.571 176.000 -0.330 0.000 1.026 195 Q CA 0.656 56.197 55.803 -0.438 0.000 0.831 195 Q CB 1.899 30.165 28.738 -0.788 0.000 1.322 195 Q HN 1.264 nan 8.270 nan 0.000 0.419 196 G N 2.513 111.205 108.800 -0.179 0.000 2.584 196 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.229 196 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.229 196 G C -0.739 174.066 174.900 -0.159 0.000 1.320 196 G CA -0.098 44.939 45.100 -0.105 0.000 0.891 196 G HN 0.679 nan 8.290 nan 0.000 0.573 197 E N -0.151 119.976 120.200 -0.121 0.000 1.892 197 E HA 0.474 4.824 4.350 -0.000 0.000 0.271 197 E C 0.189 176.560 176.600 -0.381 0.000 1.146 197 E CA 0.122 56.375 56.400 -0.245 0.000 1.096 197 E CB 0.332 29.996 29.700 -0.060 0.000 1.155 197 E HN 1.473 nan 8.360 nan 0.000 0.458 198 V N 3.144 122.696 119.914 -0.603 0.000 2.876 198 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 198 V C -1.495 174.132 176.094 -0.778 0.000 1.085 198 V CA -0.677 61.244 62.300 -0.631 0.000 0.945 198 V CB 1.128 32.669 31.823 -0.469 0.000 1.017 198 V HN 0.358 nan 8.190 nan 0.000 0.428 199 F N 1.571 121.460 119.950 -0.101 0.000 2.579 199 F HA 0.752 5.279 4.527 0.000 0.000 0.324 199 F C 0.429 176.223 175.800 -0.010 0.000 1.058 199 F CA -0.661 57.319 58.000 -0.033 0.000 0.944 199 F CB 2.607 41.580 39.000 -0.045 0.000 1.245 199 F HN 0.467 nan 8.300 nan 0.000 0.477 200 T N 2.898 117.563 114.554 0.184 0.000 2.788 200 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 200 T C -0.412 174.278 174.700 -0.017 0.000 1.009 200 T CA -0.892 61.212 62.100 0.008 0.000 0.949 200 T CB 0.539 69.371 68.868 -0.060 0.000 0.946 200 T HN 0.331 nan 8.240 nan 0.000 0.453 201 K N 2.683 123.051 120.400 -0.053 0.000 2.395 201 K HA 0.566 4.886 4.320 -0.000 0.000 0.245 201 K C -2.935 173.595 176.600 -0.116 0.000 1.017 201 K CA -2.523 53.719 56.287 -0.075 0.000 0.852 201 K CB 1.553 34.010 32.500 -0.071 0.000 1.311 201 K HN 0.184 nan 8.250 nan 0.000 0.452 202 P HA -0.044 nan 4.420 nan 0.000 0.269 202 P C -0.794 176.359 177.300 -0.245 0.000 1.215 202 P CA -0.042 62.964 63.100 -0.156 0.000 0.780 202 P CB 0.342 31.962 31.700 -0.134 0.000 0.898 203 Q N 1.804 121.399 119.800 -0.342 0.000 2.312 203 Q HA 0.245 4.585 4.340 -0.000 0.000 0.236 203 Q C -0.008 175.562 176.000 -0.717 0.000 0.965 203 Q CA -0.449 54.944 55.803 -0.684 0.000 0.894 203 Q CB 0.584 28.806 28.738 -0.859 0.000 1.225 203 Q HN 0.344 nan 8.270 nan 0.000 0.478 204 L N -0.028 120.610 121.223 -0.975 0.000 2.298 204 L HA 0.143 4.483 4.340 -0.000 0.000 0.209 204 L C 0.530 177.166 176.870 -0.390 0.000 1.084 204 L CA -0.125 54.413 54.840 -0.502 0.000 0.816 204 L CB -0.033 41.893 42.059 -0.222 0.000 0.967 204 L HN 0.736 nan 8.230 nan 0.000 0.460 205 W N 0.906 122.094 121.300 -0.188 0.000 2.183 205 W HA 0.478 5.138 4.660 -0.000 0.000 0.348 205 W C -2.176 174.203 176.519 -0.233 0.000 1.257 205 W CA -2.482 54.708 57.345 -0.258 0.000 1.324 205 W CB -1.394 27.805 29.460 -0.436 0.000 1.144 205 W HN -0.289 nan 8.180 nan 0.000 0.622 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 206 P CB 0.000 31.682 31.700 -0.030 0.000 0.726