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 1g1v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVTTK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.779 176.300 -0.868 0.000 1.140 1 M CA 0.000 54.775 55.300 -0.874 0.000 0.988 1 M CB 0.000 31.670 32.600 -1.550 0.000 1.302 2 N N 1.152 119.412 118.700 -0.734 0.000 3.020 2 N HA 0.452 5.192 4.740 -0.001 0.000 0.248 2 N C -0.177 175.159 175.510 -0.291 0.000 1.480 2 N CA -0.616 52.225 53.050 -0.349 0.000 0.874 2 N CB 0.249 38.693 38.487 -0.073 0.000 1.433 2 N HN 0.630 nan 8.380 nan 0.000 0.530 3 I N -0.237 120.278 120.570 -0.091 0.000 2.194 3 I HA -0.044 4.126 4.170 -0.001 0.000 0.246 3 I C 1.157 177.119 176.117 -0.259 0.000 1.093 3 I CA 1.448 62.645 61.300 -0.171 0.000 1.355 3 I CB -0.595 37.276 38.000 -0.215 0.000 1.046 3 I HN 0.610 nan 8.210 nan 0.000 0.413 4 F N 0.895 120.769 119.950 -0.126 0.000 2.102 4 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 4 F C 2.563 178.405 175.800 0.071 0.000 1.105 4 F CA 1.864 59.842 58.000 -0.037 0.000 1.239 4 F CB -0.723 38.230 39.000 -0.078 0.000 0.991 4 F HN 0.113 nan 8.300 nan 0.000 0.474 5 E N -0.217 120.042 120.200 0.098 0.000 2.106 5 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 5 E C 2.222 178.764 176.600 -0.097 0.000 0.984 5 E CA 1.196 57.585 56.400 -0.018 0.000 0.806 5 E CB -0.251 29.358 29.700 -0.151 0.000 0.750 5 E HN 0.414 nan 8.360 nan 0.000 0.458 6 M N 0.621 120.082 119.600 -0.232 0.000 2.067 6 M HA -0.200 4.280 4.480 -0.001 0.000 0.260 6 M C 2.137 178.361 176.300 -0.127 0.000 1.069 6 M CA 1.525 56.622 55.300 -0.338 0.000 1.117 6 M CB -0.004 32.356 32.600 -0.399 0.000 1.334 6 M HN 0.116 nan 8.290 nan 0.000 0.407 7 L N -0.326 120.839 121.223 -0.097 0.000 2.141 7 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 7 L C 2.580 179.405 176.870 -0.074 0.000 1.094 7 L CA 1.044 55.825 54.840 -0.098 0.000 0.763 7 L CB -0.522 41.400 42.059 -0.229 0.000 0.908 7 L HN 0.342 nan 8.230 nan 0.000 0.437 8 R N 0.675 121.166 120.500 -0.016 0.000 2.148 8 R HA -0.126 4.213 4.340 -0.001 0.000 0.227 8 R C 1.943 178.216 176.300 -0.045 0.000 1.103 8 R CA 1.449 57.484 56.100 -0.108 0.000 0.983 8 R CB -0.399 29.884 30.300 -0.029 0.000 0.874 8 R HN 0.286 nan 8.270 nan 0.000 0.451 9 I N 0.277 120.858 120.570 0.019 0.000 2.286 9 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 9 I C 1.368 177.535 176.117 0.083 0.000 1.104 9 I CA 1.350 62.693 61.300 0.071 0.000 1.397 9 I CB -0.185 37.918 38.000 0.172 0.000 1.072 9 I HN 0.165 nan 8.210 nan 0.000 0.417 10 D N 0.333 120.802 120.400 0.115 0.000 2.183 10 D HA -0.114 4.525 4.640 -0.001 0.000 0.203 10 D C 2.022 178.368 176.300 0.076 0.000 0.969 10 D CA 1.015 55.086 54.000 0.118 0.000 0.842 10 D CB 0.016 40.919 40.800 0.171 0.000 0.957 10 D HN 0.302 nan 8.370 nan 0.000 0.484 11 E N -0.042 120.181 120.200 0.038 0.000 2.364 11 E HA 0.219 4.568 4.350 -0.001 0.000 0.196 11 E C 1.340 177.948 176.600 0.012 0.000 0.990 11 E CA 0.428 56.867 56.400 0.065 0.000 0.886 11 E CB 0.838 30.581 29.700 0.071 0.000 0.866 11 E HN 0.188 nan 8.360 nan 0.000 0.493 12 G N 1.546 110.321 108.800 -0.042 0.000 2.693 12 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.226 12 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.226 12 G C -0.973 173.869 174.900 -0.096 0.000 1.354 12 G CA -0.130 44.926 45.100 -0.074 0.000 0.873 12 G HN 0.187 nan 8.290 nan 0.000 0.562 13 L N -0.155 121.008 121.223 -0.100 0.000 2.482 13 L HA 0.849 5.188 4.340 -0.001 0.000 0.269 13 L C -0.226 176.597 176.870 -0.078 0.000 0.967 13 L CA -0.683 54.113 54.840 -0.073 0.000 0.851 13 L CB 1.693 43.713 42.059 -0.065 0.000 1.242 13 L HN 0.812 nan 8.230 nan 0.000 0.404 14 R N 5.365 125.845 120.500 -0.034 0.000 2.575 14 R HA 0.505 4.845 4.340 -0.001 0.000 0.293 14 R C -0.031 176.334 176.300 0.108 0.000 0.983 14 R CA -0.699 55.381 56.100 -0.033 0.000 0.887 14 R CB 2.003 32.146 30.300 -0.262 0.000 1.184 14 R HN 0.733 nan 8.270 nan 0.000 0.445 15 L N 1.222 122.488 121.223 0.073 0.000 2.607 15 L HA 0.231 4.571 4.340 -0.001 0.000 0.228 15 L C 0.719 177.648 176.870 0.098 0.000 1.123 15 L CA 0.553 55.442 54.840 0.081 0.000 0.890 15 L CB 0.043 42.129 42.059 0.045 0.000 1.103 15 L HN 0.346 nan 8.230 nan 0.000 0.468 16 K N 0.917 121.396 120.400 0.132 0.000 2.328 16 K HA 0.425 4.744 4.320 -0.001 0.000 0.246 16 K C -0.278 176.452 176.600 0.217 0.000 0.955 16 K CA -0.830 55.535 56.287 0.131 0.000 0.817 16 K CB 2.219 34.779 32.500 0.100 0.000 1.208 16 K HN -0.148 nan 8.250 nan 0.000 0.432 17 I N 4.118 124.780 120.570 0.153 0.000 2.880 17 I HA -0.100 4.069 4.170 -0.001 0.000 0.296 17 I C -0.219 176.064 176.117 0.277 0.000 1.220 17 I CA 0.584 61.975 61.300 0.152 0.000 1.435 17 I CB -0.116 37.917 38.000 0.054 0.000 1.339 17 I HN 0.570 nan 8.210 nan 0.000 0.583 18 Y N 3.644 124.054 120.300 0.182 0.000 2.655 18 Y HA 0.606 5.155 4.550 -0.001 0.000 0.336 18 Y C -1.283 174.713 175.900 0.159 0.000 1.154 18 Y CA -1.631 56.562 58.100 0.154 0.000 1.055 18 Y CB 0.822 39.336 38.460 0.089 0.000 1.295 18 Y HN 0.266 nan 8.280 nan 0.000 0.465 19 K N 2.225 122.751 120.400 0.210 0.000 2.156 19 K HA 0.224 4.543 4.320 -0.001 0.000 0.271 19 K C -0.818 175.849 176.600 0.111 0.000 0.995 19 K CA -0.786 55.498 56.287 -0.006 0.000 0.890 19 K CB 1.089 33.502 32.500 -0.146 0.000 1.073 19 K HN 0.819 nan 8.250 nan 0.000 0.454 20 D N 0.762 121.161 120.400 -0.002 0.000 2.398 20 D HA -0.080 4.560 4.640 -0.001 0.000 0.264 20 D C 1.166 177.475 176.300 0.015 0.000 1.263 20 D CA -0.170 53.889 54.000 0.099 0.000 1.037 20 D CB -0.027 40.825 40.800 0.087 0.000 1.101 20 D HN 0.576 nan 8.370 nan 0.000 0.551 21 T N -2.690 111.883 114.554 0.031 0.000 2.849 21 T HA -0.181 4.169 4.350 -0.001 0.000 0.270 21 T C 1.066 175.707 174.700 -0.099 0.000 1.066 21 T CA 1.187 63.279 62.100 -0.013 0.000 1.130 21 T CB -0.364 68.517 68.868 0.022 0.000 0.864 21 T HN 0.519 nan 8.240 nan 0.000 0.481 22 E N 1.063 121.143 120.200 -0.200 0.000 2.479 22 E HA 0.274 4.624 4.350 -0.001 0.000 0.193 22 E C 1.551 177.730 176.600 -0.701 0.000 1.049 22 E CA 0.406 56.544 56.400 -0.437 0.000 0.870 22 E CB 0.001 29.387 29.700 -0.524 0.000 0.944 22 E HN 0.736 nan 8.360 nan 0.000 0.492 23 G N 1.329 109.838 108.800 -0.486 0.000 2.132 23 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.234 23 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.234 23 G C -0.353 174.267 174.900 -0.466 0.000 0.989 23 G CA -0.056 44.791 45.100 -0.423 0.000 0.676 23 G HN 0.144 nan 8.290 nan 0.000 0.522 24 Y N -0.621 119.555 120.300 -0.207 0.000 2.387 24 Y HA 0.668 5.218 4.550 -0.001 0.000 0.330 24 Y C 0.592 176.326 175.900 -0.276 0.000 1.133 24 Y CA -2.332 55.616 58.100 -0.253 0.000 1.152 24 Y CB 0.601 38.988 38.460 -0.122 0.000 1.215 24 Y HN 0.141 nan 8.280 nan 0.000 0.466 25 Y N 1.097 121.463 120.300 0.109 0.000 2.442 25 Y HA 0.337 4.887 4.550 -0.001 0.000 0.330 25 Y C 0.626 176.446 175.900 -0.133 0.000 1.129 25 Y CA 0.075 58.150 58.100 -0.042 0.000 1.365 25 Y CB 0.391 38.843 38.460 -0.014 0.000 1.233 25 Y HN 0.491 nan 8.280 nan 0.000 0.529 26 T N 4.089 118.544 114.554 -0.164 0.000 2.841 26 T HA 0.696 5.045 4.350 -0.001 0.000 0.296 26 T C -1.472 172.966 174.700 -0.437 0.000 1.166 26 T CA -0.650 61.240 62.100 -0.351 0.000 1.007 26 T CB 2.162 70.633 68.868 -0.660 0.000 1.253 26 T HN 0.413 nan 8.240 nan 0.000 0.511 27 I N -0.333 120.162 120.570 -0.125 0.000 3.006 27 I HA 0.644 4.813 4.170 -0.001 0.000 0.306 27 I C 0.523 176.811 176.117 0.285 0.000 1.250 27 I CA 0.773 62.139 61.300 0.110 0.000 0.996 27 I CB 1.565 39.638 38.000 0.123 0.000 1.261 27 I HN 0.953 nan 8.210 nan 0.000 0.442 28 G N 4.893 113.889 108.800 0.326 0.000 2.536 28 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.280 28 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.280 28 G C 0.051 175.072 174.900 0.201 0.000 1.152 28 G CA 0.339 45.569 45.100 0.217 0.000 0.970 28 G HN 0.857 nan 8.290 nan 0.000 0.549 29 I N 2.761 123.399 120.570 0.113 0.000 2.373 29 I HA 0.482 4.652 4.170 -0.001 0.000 0.287 29 I C 1.404 177.653 176.117 0.220 0.000 1.124 29 I CA 0.784 62.064 61.300 -0.035 0.000 1.273 29 I CB 0.206 37.835 38.000 -0.618 0.000 1.578 29 I HN 1.802 nan 8.210 nan 0.000 0.572 30 G N 2.318 111.314 108.800 0.326 0.000 2.198 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 30 G C 0.156 175.205 174.900 0.247 0.000 1.025 30 G CA 0.009 45.329 45.100 0.367 0.000 0.769 30 G HN 0.725 nan 8.290 nan 0.000 0.507 31 H N -0.336 118.818 119.070 0.140 0.000 2.934 31 H HA 0.528 5.084 4.556 -0.001 0.000 0.273 31 H C 0.693 176.010 175.328 -0.019 0.000 1.121 31 H CA -0.737 55.336 56.048 0.043 0.000 1.451 31 H CB 0.436 30.248 29.762 0.083 0.000 1.469 31 H HN 0.398 nan 8.280 nan 0.000 0.476 32 L N 5.535 126.485 121.223 -0.455 0.000 2.455 32 L HA 0.078 4.418 4.340 -0.001 0.000 0.272 32 L C -0.181 176.491 176.870 -0.330 0.000 1.174 32 L CA 0.422 55.081 54.840 -0.301 0.000 0.869 32 L CB 0.363 42.290 42.059 -0.220 0.000 1.130 32 L HN 0.864 nan 8.230 nan 0.000 0.474 33 L N 2.980 124.140 121.223 -0.105 0.000 2.269 33 L HA 0.283 4.622 4.340 -0.001 0.000 0.200 33 L C 0.790 177.639 176.870 -0.036 0.000 1.069 33 L CA 0.648 55.477 54.840 -0.019 0.000 0.804 33 L CB -0.011 42.082 42.059 0.056 0.000 0.987 33 L HN 0.788 nan 8.230 nan 0.000 0.468 34 T N -1.734 112.808 114.554 -0.020 0.000 2.886 34 T HA 0.223 4.572 4.350 -0.001 0.000 0.330 34 T C -0.496 174.135 174.700 -0.114 0.000 1.488 34 T CA -0.634 61.437 62.100 -0.049 0.000 1.054 34 T CB 1.540 70.420 68.868 0.021 0.000 1.348 34 T HN -0.001 nan 8.240 nan 0.000 0.489 35 K N 1.063 121.309 120.400 -0.257 0.000 2.404 35 K HA 0.230 4.549 4.320 -0.001 0.000 0.194 35 K C 0.840 177.358 176.600 -0.138 0.000 1.023 35 K CA -0.129 55.844 56.287 -0.523 0.000 1.094 35 K CB 0.439 32.508 32.500 -0.718 0.000 0.841 35 K HN 0.400 nan 8.250 nan 0.000 0.523 36 S N 1.783 117.482 115.700 -0.001 0.000 2.576 36 S HA 0.125 4.595 4.470 -0.001 0.000 0.276 36 S C -1.820 172.901 174.600 0.203 0.000 1.339 36 S CA -1.462 56.786 58.200 0.080 0.000 1.039 36 S CB 0.709 63.945 63.200 0.060 0.000 0.902 36 S HN -0.057 nan 8.310 nan 0.000 0.516 37 P HA 0.089 nan 4.420 nan 0.000 0.241 37 P C 0.006 177.500 177.300 0.324 0.000 1.191 37 P CA 0.246 63.477 63.100 0.218 0.000 0.771 37 P CB 0.009 31.783 31.700 0.124 0.000 0.929 38 S N 0.322 116.161 115.700 0.233 0.000 2.475 38 S HA 0.210 4.679 4.470 -0.001 0.000 0.281 38 S C 0.993 175.581 174.600 -0.020 0.000 1.198 38 S CA -0.704 57.571 58.200 0.126 0.000 1.063 38 S CB 0.256 63.485 63.200 0.049 0.000 0.972 38 S HN -0.122 nan 8.310 nan 0.000 0.486 39 L N 5.883 127.021 121.223 -0.141 0.000 2.201 39 L HA 0.065 4.405 4.340 -0.001 0.000 0.212 39 L C 1.737 178.435 176.870 -0.286 0.000 1.105 39 L CA 1.737 56.289 54.840 -0.480 0.000 0.775 39 L CB -0.588 41.291 42.059 -0.301 0.000 0.913 39 L HN 0.664 nan 8.230 nan 0.000 0.440 40 N N 0.184 118.801 118.700 -0.138 0.000 2.216 40 N HA -0.059 4.680 4.740 -0.001 0.000 0.183 40 N C 1.860 177.316 175.510 -0.090 0.000 1.017 40 N CA 1.297 54.290 53.050 -0.096 0.000 0.861 40 N CB -0.292 38.165 38.487 -0.050 0.000 0.986 40 N HN 0.505 nan 8.380 nan 0.000 0.428 41 A N 1.231 124.004 122.820 -0.078 0.000 1.902 41 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 41 A C 2.377 179.915 177.584 -0.076 0.000 1.181 41 A CA 1.884 53.890 52.037 -0.052 0.000 0.623 41 A CB -0.710 18.281 19.000 -0.015 0.000 0.818 41 A HN 0.309 nan 8.150 nan 0.000 0.443 42 A N -0.285 122.440 122.820 -0.158 0.000 1.898 42 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 42 A C 2.103 179.608 177.584 -0.133 0.000 1.181 42 A CA 1.796 53.725 52.037 -0.180 0.000 0.620 42 A CB -0.389 18.329 19.000 -0.470 0.000 0.819 42 A HN 0.541 nan 8.150 nan 0.000 0.442 43 K N -0.424 119.888 120.400 -0.147 0.000 2.097 43 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 43 K C 2.412 178.982 176.600 -0.051 0.000 1.050 43 K CA 1.234 57.468 56.287 -0.089 0.000 0.938 43 K CB -0.178 32.272 32.500 -0.084 0.000 0.718 43 K HN 0.448 nan 8.250 nan 0.000 0.442 44 S N 0.973 116.643 115.700 -0.050 0.000 2.368 44 S HA -0.156 4.314 4.470 -0.001 0.000 0.225 44 S C 1.814 176.404 174.600 -0.017 0.000 1.030 44 S CA 1.219 59.402 58.200 -0.029 0.000 0.999 44 S CB -0.074 63.110 63.200 -0.027 0.000 0.844 44 S HN 0.189 nan 8.310 nan 0.000 0.459 45 E N 0.830 121.021 120.200 -0.015 0.000 2.106 45 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 45 E C 2.063 178.673 176.600 0.018 0.000 0.984 45 E CA 0.664 57.068 56.400 0.006 0.000 0.806 45 E CB -0.641 29.067 29.700 0.014 0.000 0.750 45 E HN 0.453 nan 8.360 nan 0.000 0.458 46 L N 1.930 123.157 121.223 0.007 0.000 2.012 46 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 46 L C 1.543 178.413 176.870 -0.001 0.000 1.073 46 L CA 1.918 56.764 54.840 0.011 0.000 0.748 46 L CB -0.590 41.469 42.059 0.000 0.000 0.891 46 L HN -0.072 nan 8.230 nan 0.000 0.431 47 D N -0.457 119.939 120.400 -0.007 0.000 2.117 47 D HA -0.234 4.406 4.640 -0.001 0.000 0.197 47 D C 2.170 178.467 176.300 -0.005 0.000 0.987 47 D CA 1.444 55.439 54.000 -0.008 0.000 0.829 47 D CB -0.061 40.732 40.800 -0.011 0.000 0.961 47 D HN 0.395 nan 8.370 nan 0.000 0.460 48 K N 0.553 120.952 120.400 -0.002 0.000 2.057 48 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 48 K C 1.935 178.536 176.600 0.002 0.000 1.049 48 K CA 1.364 57.651 56.287 0.001 0.000 0.931 48 K CB -0.045 32.457 32.500 0.004 0.000 0.714 48 K HN 0.031 nan 8.250 nan 0.000 0.440 49 A N 0.950 123.772 122.820 0.003 0.000 1.930 49 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 49 A C 1.945 179.511 177.584 -0.031 0.000 1.175 49 A CA 1.147 53.176 52.037 -0.013 0.000 0.627 49 A CB -0.299 18.686 19.000 -0.025 0.000 0.815 49 A HN 0.315 nan 8.150 nan 0.000 0.443 50 I N -1.436 119.119 120.570 -0.025 0.000 2.852 50 I HA 0.105 4.274 4.170 -0.001 0.000 0.264 50 I C 1.793 177.904 176.117 -0.011 0.000 1.179 50 I CA 1.324 62.611 61.300 -0.021 0.000 1.480 50 I CB -1.502 36.488 38.000 -0.017 0.000 1.111 50 I HN 0.515 nan 8.210 nan 0.000 0.441 51 G N 2.841 111.636 108.800 -0.008 0.000 2.149 51 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.235 51 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.235 51 G C 0.377 175.274 174.900 -0.004 0.000 1.018 51 G CA 0.510 45.606 45.100 -0.005 0.000 0.728 51 G HN 0.604 nan 8.290 nan 0.000 0.508 52 R N -1.753 118.744 120.500 -0.005 0.000 2.733 52 R HA 0.447 4.786 4.340 -0.001 0.000 0.272 52 R C -1.301 174.996 176.300 -0.005 0.000 1.029 52 R CA -0.835 55.263 56.100 -0.004 0.000 0.888 52 R CB 0.153 30.451 30.300 -0.003 0.000 1.251 52 R HN 0.036 nan 8.270 nan 0.000 0.464 53 N N 0.569 119.267 118.700 -0.004 0.000 2.415 53 N HA 0.058 4.797 4.740 -0.001 0.000 0.250 53 N C 0.676 176.184 175.510 -0.004 0.000 1.127 53 N CA 0.261 53.307 53.050 -0.005 0.000 0.945 53 N CB 1.274 39.758 38.487 -0.005 0.000 1.196 53 N HN 0.650 nan 8.380 nan 0.000 0.499 54 T N 0.210 114.761 114.554 -0.005 0.000 3.044 54 T HA 0.025 4.375 4.350 -0.001 0.000 0.255 54 T C 0.889 175.588 174.700 -0.002 0.000 1.073 54 T CA 0.149 62.248 62.100 -0.002 0.000 1.125 54 T CB -0.154 68.713 68.868 -0.001 0.000 0.908 54 T HN 0.567 nan 8.240 nan 0.000 0.480 55 N N 1.059 119.754 118.700 -0.007 0.000 2.754 55 N HA -0.149 4.590 4.740 -0.001 0.000 0.248 55 N C 0.921 176.427 175.510 -0.006 0.000 1.093 55 N CA 1.464 54.509 53.050 -0.008 0.000 0.699 55 N CB -1.638 36.847 38.487 -0.003 0.000 1.016 55 N HN 1.218 nan 8.380 nan 0.000 0.552 56 G N -2.768 106.027 108.800 -0.009 0.000 2.162 56 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.260 56 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.260 56 G C -0.044 174.869 174.900 0.022 0.000 0.976 56 G CA 0.453 45.551 45.100 -0.003 0.000 0.655 56 G HN 0.995 nan 8.290 nan 0.000 0.533 57 V N 0.623 120.549 119.914 0.020 0.000 2.789 57 V HA 0.869 4.988 4.120 -0.001 0.000 0.311 57 V C 0.396 176.507 176.094 0.027 0.000 1.073 57 V CA 0.002 62.321 62.300 0.031 0.000 0.921 57 V CB 2.140 33.979 31.823 0.026 0.000 1.009 57 V HN 0.900 nan 8.190 nan 0.000 0.426 58 T N -0.658 113.917 114.554 0.035 0.000 2.930 58 T HA 0.746 5.096 4.350 -0.001 0.000 0.290 58 T C -0.073 174.643 174.700 0.028 0.000 1.052 58 T CA -0.310 61.807 62.100 0.028 0.000 1.017 58 T CB 1.942 70.828 68.868 0.031 0.000 1.137 58 T HN 0.880 nan 8.240 nan 0.000 0.511 59 T N -1.359 113.208 114.554 0.022 0.000 2.881 59 T HA 0.397 4.747 4.350 -0.001 0.000 0.278 59 T C 1.231 175.946 174.700 0.025 0.000 0.982 59 T CA -0.864 61.248 62.100 0.020 0.000 0.989 59 T CB 1.343 70.220 68.868 0.014 0.000 1.058 59 T HN 0.825 nan 8.240 nan 0.000 0.529 60 K N 0.133 120.547 120.400 0.022 0.000 2.063 60 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 60 K C 1.461 178.081 176.600 0.033 0.000 1.048 60 K CA 2.058 58.360 56.287 0.025 0.000 0.928 60 K CB -0.406 32.104 32.500 0.017 0.000 0.713 60 K HN 0.618 nan 8.250 nan 0.000 0.442 61 D N 0.598 121.014 120.400 0.026 0.000 2.117 61 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 61 D C 1.756 178.077 176.300 0.034 0.000 0.987 61 D CA 1.259 55.275 54.000 0.027 0.000 0.829 61 D CB -0.053 40.756 40.800 0.016 0.000 0.961 61 D HN 0.356 nan 8.370 nan 0.000 0.460 62 E N 0.192 120.408 120.200 0.026 0.000 2.077 62 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 62 E C 2.088 178.708 176.600 0.033 0.000 0.989 62 E CA 0.995 57.407 56.400 0.021 0.000 0.800 62 E CB -0.072 29.636 29.700 0.012 0.000 0.746 62 E HN 0.209 nan 8.360 nan 0.000 0.452 63 A N 1.297 124.145 122.820 0.047 0.000 1.933 63 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 63 A C 1.870 179.533 177.584 0.131 0.000 1.175 63 A CA 1.492 53.571 52.037 0.071 0.000 0.628 63 A CB -0.395 18.646 19.000 0.068 0.000 0.814 63 A HN 0.174 nan 8.150 nan 0.000 0.444 64 E N -0.731 119.549 120.200 0.133 0.000 2.208 64 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 64 E C 1.995 178.722 176.600 0.212 0.000 0.988 64 E CA 1.074 57.604 56.400 0.218 0.000 0.828 64 E CB -0.050 29.741 29.700 0.151 0.000 0.763 64 E HN 0.666 nan 8.360 nan 0.000 0.478 65 K N 0.931 121.405 120.400 0.122 0.000 2.103 65 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 65 K C 2.035 178.698 176.600 0.106 0.000 1.052 65 K CA 0.565 56.905 56.287 0.089 0.000 0.945 65 K CB 0.095 32.619 32.500 0.041 0.000 0.722 65 K HN 0.066 nan 8.250 nan 0.000 0.443 66 L N 0.277 121.551 121.223 0.084 0.000 2.083 66 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 66 L C 2.393 179.423 176.870 0.267 0.000 1.083 66 L CA 0.901 55.769 54.840 0.047 0.000 0.752 66 L CB -0.525 41.438 42.059 -0.161 0.000 0.899 66 L HN 0.202 nan 8.230 nan 0.000 0.433 67 F N 1.530 121.580 119.950 0.167 0.000 2.113 67 F HA -0.175 4.351 4.527 -0.001 0.000 0.297 67 F C 2.469 178.464 175.800 0.325 0.000 1.103 67 F CA 1.337 59.510 58.000 0.288 0.000 1.248 67 F CB -0.574 38.586 39.000 0.266 0.000 0.999 67 F HN 0.103 nan 8.300 nan 0.000 0.475 68 N N 0.572 119.421 118.700 0.247 0.000 2.094 68 N HA -0.230 4.510 4.740 -0.001 0.000 0.191 68 N C 1.844 177.435 175.510 0.136 0.000 1.023 68 N CA 1.804 54.957 53.050 0.172 0.000 0.857 68 N CB -0.571 37.974 38.487 0.098 0.000 1.013 68 N HN 0.523 nan 8.380 nan 0.000 0.426 69 Q N 0.418 120.297 119.800 0.131 0.000 2.084 69 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 69 Q C 1.242 177.312 176.000 0.117 0.000 0.978 69 Q CA 1.147 57.012 55.803 0.102 0.000 0.844 69 Q CB -0.004 28.784 28.738 0.084 0.000 0.898 69 Q HN 0.343 nan 8.270 nan 0.000 0.426 70 D N -0.135 120.379 120.400 0.191 0.000 2.144 70 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 70 D C 1.948 178.359 176.300 0.186 0.000 0.984 70 D CA 0.851 54.965 54.000 0.190 0.000 0.834 70 D CB -0.083 40.881 40.800 0.273 0.000 0.955 70 D HN 0.061 nan 8.370 nan 0.000 0.465 71 V N 1.039 121.021 119.914 0.114 0.000 2.307 71 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 71 V C 2.157 178.231 176.094 -0.033 0.000 1.045 71 V CA 1.789 64.049 62.300 -0.066 0.000 1.024 71 V CB -0.443 31.029 31.823 -0.586 0.000 0.651 71 V HN 0.070 nan 8.190 nan 0.000 0.449 72 D N 0.298 120.705 120.400 0.012 0.000 2.116 72 D HA -0.198 4.442 4.640 -0.001 0.000 0.193 72 D C 2.125 178.429 176.300 0.006 0.000 0.998 72 D CA 1.746 55.759 54.000 0.022 0.000 0.836 72 D CB -0.197 40.631 40.800 0.047 0.000 0.951 72 D HN 0.373 nan 8.370 nan 0.000 0.449 73 A N 0.328 123.159 122.820 0.018 0.000 1.940 73 A HA -0.022 4.297 4.320 -0.001 0.000 0.219 73 A C 2.352 179.928 177.584 -0.014 0.000 1.176 73 A CA 2.361 54.399 52.037 0.002 0.000 0.631 73 A CB -1.074 17.931 19.000 0.008 0.000 0.814 73 A HN 0.338 nan 8.150 nan 0.000 0.446 74 A N -0.531 122.292 122.820 0.005 0.000 1.858 74 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 74 A C 2.247 179.802 177.584 -0.048 0.000 1.190 74 A CA 1.870 53.909 52.037 0.003 0.000 0.617 74 A CB -1.052 18.002 19.000 0.089 0.000 0.827 74 A HN 0.416 nan 8.150 nan 0.000 0.443 75 V N -0.270 119.606 119.914 -0.063 0.000 2.287 75 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 75 V C 2.666 178.667 176.094 -0.155 0.000 1.053 75 V CA 2.452 64.671 62.300 -0.135 0.000 1.027 75 V CB -0.815 30.957 31.823 -0.085 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N 0.218 120.666 120.500 -0.088 0.000 2.096 76 R HA -0.098 4.241 4.340 -0.001 0.000 0.235 76 R C 2.402 178.653 176.300 -0.083 0.000 1.127 76 R CA 1.499 57.553 56.100 -0.078 0.000 0.968 76 R CB -0.942 29.332 30.300 -0.042 0.000 0.861 76 R HN 0.595 nan 8.270 nan 0.000 0.440 77 G N 0.375 109.132 108.800 -0.073 0.000 2.418 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G C 1.408 176.257 174.900 -0.086 0.000 1.158 77 G CA 0.728 45.789 45.100 -0.065 0.000 0.771 77 G HN 0.217 nan 8.290 nan 0.000 0.545 78 I N 0.439 120.931 120.570 -0.130 0.000 2.179 78 I HA -0.147 4.022 4.170 -0.001 0.000 0.242 78 I C 2.607 178.619 176.117 -0.175 0.000 1.088 78 I CA 0.866 62.066 61.300 -0.167 0.000 1.357 78 I CB -0.179 37.632 38.000 -0.316 0.000 1.051 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N -0.010 121.080 121.223 -0.220 0.000 2.275 79 L HA -0.142 4.197 4.340 -0.001 0.000 0.215 79 L C 2.244 179.066 176.870 -0.080 0.000 1.119 79 L CA 1.051 55.795 54.840 -0.159 0.000 0.790 79 L CB -0.457 41.509 42.059 -0.155 0.000 0.919 79 L HN 0.195 nan 8.230 nan 0.000 0.443 80 R N -0.851 119.607 120.500 -0.070 0.000 2.312 80 R HA 0.070 4.410 4.340 -0.001 0.000 0.205 80 R C 0.694 176.975 176.300 -0.032 0.000 0.904 80 R CA -0.170 55.906 56.100 -0.041 0.000 1.052 80 R CB 0.029 30.308 30.300 -0.035 0.000 1.014 80 R HN 0.158 nan 8.270 nan 0.000 0.503 81 N N 0.695 119.373 118.700 -0.037 0.000 2.434 81 N HA 0.095 4.834 4.740 -0.001 0.000 0.272 81 N C 0.580 176.084 175.510 -0.010 0.000 1.040 81 N CA 0.098 53.135 53.050 -0.022 0.000 0.956 81 N CB 1.640 40.113 38.487 -0.023 0.000 1.108 81 N HN 0.062 nan 8.380 nan 0.000 0.481 82 A N 5.104 127.922 122.820 -0.003 0.000 1.940 82 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 82 A C 1.999 179.589 177.584 0.010 0.000 1.176 82 A CA 1.264 53.303 52.037 0.004 0.000 0.631 82 A CB -0.141 18.861 19.000 0.003 0.000 0.814 82 A HN 0.701 nan 8.150 nan 0.000 0.446 83 K N -0.666 119.741 120.400 0.011 0.000 2.116 83 K HA 0.129 4.448 4.320 -0.001 0.000 0.203 83 K C 1.882 178.498 176.600 0.026 0.000 1.052 83 K CA 0.806 57.104 56.287 0.018 0.000 0.952 83 K CB -0.270 32.241 32.500 0.018 0.000 0.729 83 K HN 0.550 nan 8.250 nan 0.000 0.446 84 L N 0.518 121.754 121.223 0.021 0.000 2.127 84 L HA -0.041 4.298 4.340 -0.001 0.000 0.203 84 L C 2.592 179.500 176.870 0.063 0.000 1.080 84 L CA 0.762 55.623 54.840 0.035 0.000 0.768 84 L CB -0.384 41.681 42.059 0.010 0.000 0.924 84 L HN 0.098 nan 8.230 nan 0.000 0.444 85 K N 0.651 121.072 120.400 0.036 0.000 2.044 85 K HA -0.179 4.140 4.320 -0.001 0.000 0.210 85 K C -0.562 176.112 176.600 0.123 0.000 1.049 85 K CA 1.726 58.049 56.287 0.059 0.000 0.927 85 K CB -0.744 31.768 32.500 0.020 0.000 0.713 85 K HN 0.193 nan 8.250 nan 0.000 0.443 86 P HA -0.104 nan 4.420 nan 0.000 0.218 86 P C 1.463 178.821 177.300 0.096 0.000 1.149 86 P CA 0.981 64.128 63.100 0.079 0.000 0.817 86 P CB -0.010 31.719 31.700 0.048 0.000 0.785 87 V N -0.727 119.252 119.914 0.107 0.000 2.270 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.569 178.758 176.094 0.158 0.000 1.043 87 V CA 1.754 64.122 62.300 0.113 0.000 1.014 87 V CB -1.715 30.168 31.823 0.100 0.000 0.645 87 V HN -0.035 nan 8.190 nan 0.000 0.447 88 Y N 1.575 121.907 120.300 0.052 0.000 2.151 88 Y HA -0.289 4.259 4.550 -0.002 0.000 0.284 88 Y C 2.379 178.310 175.900 0.051 0.000 1.166 88 Y CA 2.136 60.270 58.100 0.057 0.000 1.163 88 Y CB -0.385 38.098 38.460 0.039 0.000 0.974 88 Y HN 0.310 nan 8.280 nan 0.000 0.511 89 D N -0.791 119.754 120.400 0.243 0.000 2.182 89 D HA -0.167 4.473 4.640 -0.001 0.000 0.201 89 D C 2.352 178.672 176.300 0.034 0.000 0.986 89 D CA 1.619 55.695 54.000 0.127 0.000 0.847 89 D CB -0.424 40.453 40.800 0.128 0.000 0.942 89 D HN 0.510 nan 8.370 nan 0.000 0.467 90 S N -0.660 115.067 115.700 0.045 0.000 2.527 90 S HA 0.027 4.496 4.470 -0.001 0.000 0.222 90 S C 1.032 175.660 174.600 0.047 0.000 0.985 90 S CA -0.126 58.099 58.200 0.043 0.000 0.921 90 S CB -0.116 63.117 63.200 0.055 0.000 0.772 90 S HN 0.087 nan 8.310 nan 0.000 0.529 91 L N 2.880 124.102 121.223 -0.002 0.000 2.421 91 L HA 0.374 4.713 4.340 -0.001 0.000 0.263 91 L C 0.614 177.436 176.870 -0.079 0.000 1.122 91 L CA -0.931 53.909 54.840 0.000 0.000 0.804 91 L CB 0.464 42.491 42.059 -0.054 0.000 1.150 91 L HN 0.369 nan 8.230 nan 0.000 0.457 92 D N 0.933 121.293 120.400 -0.067 0.000 2.377 92 D HA 0.091 4.730 4.640 -0.001 0.000 0.245 92 D C 0.777 176.974 176.300 -0.172 0.000 1.196 92 D CA -0.085 53.852 54.000 -0.105 0.000 0.962 92 D CB 1.418 42.152 40.800 -0.110 0.000 1.127 92 D HN 0.575 nan 8.370 nan 0.000 0.471 93 A N 0.953 123.687 122.820 -0.144 0.000 1.892 93 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 93 A C 2.399 179.870 177.584 -0.188 0.000 1.188 93 A CA 1.830 53.788 52.037 -0.132 0.000 0.631 93 A CB -0.993 17.980 19.000 -0.044 0.000 0.822 93 A HN 0.456 nan 8.150 nan 0.000 0.447 94 V N -0.055 119.676 119.914 -0.306 0.000 2.295 94 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 94 V C 2.633 178.391 176.094 -0.560 0.000 1.049 94 V CA 2.304 64.238 62.300 -0.611 0.000 1.024 94 V CB -0.825 30.512 31.823 -0.811 0.000 0.648 94 V HN 0.544 nan 8.190 nan 0.000 0.447 95 R N -0.395 119.850 120.500 -0.425 0.000 2.120 95 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 95 R C 2.493 178.654 176.300 -0.232 0.000 1.123 95 R CA 1.185 57.078 56.100 -0.346 0.000 0.975 95 R CB -0.347 29.836 30.300 -0.195 0.000 0.866 95 R HN 0.459 nan 8.270 nan 0.000 0.446 96 R N 0.323 120.687 120.500 -0.227 0.000 2.096 96 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 96 R C 2.283 178.550 176.300 -0.054 0.000 1.127 96 R CA 1.363 57.336 56.100 -0.212 0.000 0.968 96 R CB -0.262 29.781 30.300 -0.429 0.000 0.861 96 R HN 0.214 nan 8.270 nan 0.000 0.440 97 A N 0.912 123.660 122.820 -0.120 0.000 1.930 97 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 97 A C 2.320 179.816 177.584 -0.147 0.000 1.175 97 A CA 1.521 53.525 52.037 -0.056 0.000 0.627 97 A CB -0.530 18.512 19.000 0.071 0.000 0.815 97 A HN 0.393 nan 8.150 nan 0.000 0.443 98 A N -0.443 122.159 122.820 -0.364 0.000 1.933 98 A HA -0.059 4.261 4.320 -0.001 0.000 0.218 98 A C 2.131 179.534 177.584 -0.302 0.000 1.175 98 A CA 1.727 53.414 52.037 -0.583 0.000 0.628 98 A CB -0.560 17.546 19.000 -1.489 0.000 0.814 98 A HN 0.689 nan 8.150 nan 0.000 0.444 99 L N -0.117 121.083 121.223 -0.038 0.000 2.056 99 L HA -0.060 4.280 4.340 -0.001 0.000 0.207 99 L C 2.203 179.147 176.870 0.122 0.000 1.078 99 L CA 1.592 56.570 54.840 0.230 0.000 0.749 99 L CB -0.332 41.933 42.059 0.344 0.000 0.901 99 L HN 0.434 nan 8.230 nan 0.000 0.433 100 I N -0.246 120.386 120.570 0.103 0.000 2.179 100 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 100 I C 2.394 178.552 176.117 0.068 0.000 1.088 100 I CA 1.440 62.786 61.300 0.077 0.000 1.357 100 I CB -0.738 37.292 38.000 0.050 0.000 1.051 100 I HN 0.450 nan 8.210 nan 0.000 0.409 101 N N 1.433 120.147 118.700 0.023 0.000 2.061 101 N HA -0.228 4.511 4.740 -0.001 0.000 0.193 101 N C 1.961 177.542 175.510 0.119 0.000 1.030 101 N CA 1.934 55.013 53.050 0.050 0.000 0.856 101 N CB -0.124 38.386 38.487 0.038 0.000 1.023 101 N HN 0.305 nan 8.380 nan 0.000 0.424 102 M N -0.099 119.529 119.600 0.047 0.000 2.117 102 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 102 M C 2.210 178.481 176.300 -0.049 0.000 1.065 102 M CA 0.999 56.253 55.300 -0.076 0.000 1.114 102 M CB -0.092 32.338 32.600 -0.283 0.000 1.361 102 M HN -0.051 nan 8.290 nan 0.000 0.408 103 V N -0.307 119.612 119.914 0.008 0.000 2.515 103 V HA -0.243 3.876 4.120 -0.001 0.000 0.250 103 V C 2.057 178.201 176.094 0.083 0.000 1.058 103 V CA 1.560 63.866 62.300 0.011 0.000 1.064 103 V CB -0.740 31.089 31.823 0.010 0.000 0.675 103 V HN 0.378 nan 8.190 nan 0.000 0.461 104 F N 0.655 120.599 119.950 -0.011 0.000 2.171 104 F HA -0.202 4.324 4.527 -0.002 0.000 0.300 104 F C 2.489 178.314 175.800 0.041 0.000 1.090 104 F CA 2.224 60.238 58.000 0.024 0.000 1.293 104 F CB -0.101 38.930 39.000 0.051 0.000 1.013 104 F HN 0.126 nan 8.300 nan 0.000 0.486 105 Q N 0.087 120.073 119.800 0.310 0.000 2.049 105 Q HA -0.173 4.166 4.340 -0.001 0.000 0.198 105 Q C 2.072 178.128 176.000 0.093 0.000 0.971 105 Q CA 1.932 57.871 55.803 0.227 0.000 0.833 105 Q CB -0.091 28.809 28.738 0.271 0.000 0.896 105 Q HN 0.626 nan 8.270 nan 0.000 0.434 106 M N -2.344 117.273 119.600 0.029 0.000 2.337 106 M HA 0.374 4.853 4.480 -0.001 0.000 0.256 106 M C 0.353 176.644 176.300 -0.014 0.000 1.075 106 M CA 0.663 55.966 55.300 0.005 0.000 1.024 106 M CB 1.339 33.924 32.600 -0.025 0.000 1.429 106 M HN 0.103 nan 8.290 nan 0.000 0.497 107 G N 2.649 111.430 108.800 -0.033 0.000 2.705 107 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.686 107 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.686 107 G C 0.007 174.888 174.900 -0.031 0.000 1.285 107 G CA 0.048 45.125 45.100 -0.038 0.000 0.800 107 G HN 0.733 nan 8.290 nan 0.000 0.611 108 E N -0.271 119.910 120.200 -0.031 0.000 2.204 108 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 108 E C 2.030 178.625 176.600 -0.008 0.000 0.989 108 E CA 1.787 58.172 56.400 -0.025 0.000 0.824 108 E CB -0.224 29.459 29.700 -0.029 0.000 0.756 108 E HN 0.498 nan 8.360 nan 0.000 0.477 109 T N 0.522 115.075 114.554 -0.002 0.000 2.777 109 T HA -0.035 4.314 4.350 -0.001 0.000 0.266 109 T C 1.781 176.505 174.700 0.041 0.000 1.040 109 T CA 1.291 63.399 62.100 0.013 0.000 1.141 109 T CB -0.467 68.404 68.868 0.006 0.000 0.868 109 T HN 0.474 nan 8.240 nan 0.000 0.444 110 G N 0.985 109.812 108.800 0.045 0.000 2.418 110 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 110 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 110 G C 1.666 176.664 174.900 0.162 0.000 1.158 110 G CA 0.898 46.058 45.100 0.100 0.000 0.771 110 G HN 0.441 nan 8.290 nan 0.000 0.545 111 V N 1.470 121.397 119.914 0.022 0.000 2.453 111 V HA -0.033 4.086 4.120 -0.001 0.000 0.247 111 V C 3.246 179.390 176.094 0.082 0.000 1.048 111 V CA 1.641 63.899 62.300 -0.069 0.000 1.049 111 V CB -0.688 31.029 31.823 -0.176 0.000 0.672 111 V HN 0.448 nan 8.190 nan 0.000 0.457 112 A N 0.712 123.571 122.820 0.065 0.000 2.125 112 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 112 A C 2.214 179.858 177.584 0.099 0.000 1.156 112 A CA 1.550 53.626 52.037 0.064 0.000 0.671 112 A CB -0.805 18.214 19.000 0.031 0.000 0.794 112 A HN 0.556 nan 8.150 nan 0.000 0.459 113 G N -2.174 106.716 108.800 0.151 0.000 2.920 113 G HA2 0.159 4.119 3.960 -0.001 0.000 0.208 113 G HA3 0.159 4.119 3.960 -0.001 0.000 0.208 113 G C 0.311 175.263 174.900 0.086 0.000 1.159 113 G CA -0.043 45.116 45.100 0.099 0.000 0.784 113 G HN 0.371 nan 8.290 nan 0.000 0.535 114 F N 1.911 121.839 119.950 -0.036 0.000 2.871 114 F HA 0.252 4.777 4.527 -0.002 0.000 0.317 114 F C 1.971 177.749 175.800 -0.037 0.000 1.193 114 F CA -0.425 57.553 58.000 -0.036 0.000 1.311 114 F CB -0.197 38.763 39.000 -0.066 0.000 1.380 114 F HN -0.075 nan 8.300 nan 0.000 0.557 115 T N -0.394 114.211 114.554 0.086 0.000 2.624 115 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 115 T C 2.068 176.788 174.700 0.032 0.000 1.041 115 T CA 1.877 64.005 62.100 0.046 0.000 1.159 115 T CB -0.090 68.785 68.868 0.013 0.000 0.863 115 T HN 0.352 nan 8.240 nan 0.000 0.434 116 N N 0.948 119.659 118.700 0.020 0.000 2.084 116 N HA -0.048 4.692 4.740 -0.001 0.000 0.190 116 N C 2.222 177.742 175.510 0.017 0.000 1.030 116 N CA 1.168 54.223 53.050 0.008 0.000 0.849 116 N CB -0.602 37.882 38.487 -0.006 0.000 1.012 116 N HN 0.279 nan 8.380 nan 0.000 0.423 117 S N 1.314 117.047 115.700 0.056 0.000 2.368 117 S HA 0.035 4.504 4.470 -0.001 0.000 0.225 117 S C 2.175 176.762 174.600 -0.022 0.000 1.030 117 S CA 0.564 58.788 58.200 0.039 0.000 0.999 117 S CB -0.236 63.039 63.200 0.125 0.000 0.844 117 S HN 0.238 nan 8.310 nan 0.000 0.459 118 L N 0.964 122.188 121.223 0.001 0.000 2.042 118 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 118 L C 2.724 179.581 176.870 -0.022 0.000 1.076 118 L CA 1.441 56.269 54.840 -0.020 0.000 0.749 118 L CB -0.477 41.590 42.059 0.014 0.000 0.893 118 L HN 0.257 nan 8.230 nan 0.000 0.432 119 R N 0.125 120.615 120.500 -0.017 0.000 2.081 119 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 119 R C 2.353 178.619 176.300 -0.057 0.000 1.131 119 R CA 1.434 57.517 56.100 -0.029 0.000 0.960 119 R CB -0.124 30.162 30.300 -0.024 0.000 0.856 119 R HN 0.266 nan 8.270 nan 0.000 0.436 120 M N 0.296 119.860 119.600 -0.059 0.000 2.117 120 M HA -0.169 4.310 4.480 -0.001 0.000 0.262 120 M C 2.188 178.412 176.300 -0.127 0.000 1.065 120 M CA 1.549 56.794 55.300 -0.091 0.000 1.114 120 M CB -0.130 32.433 32.600 -0.061 0.000 1.361 120 M HN 0.202 nan 8.290 nan 0.000 0.408 121 L N -0.476 120.703 121.223 -0.073 0.000 2.046 121 L HA -0.266 4.074 4.340 -0.001 0.000 0.208 121 L C 2.599 179.441 176.870 -0.047 0.000 1.077 121 L CA 1.494 56.334 54.840 0.000 0.000 0.747 121 L CB -0.675 41.373 42.059 -0.019 0.000 0.896 121 L HN 0.409 nan 8.230 nan 0.000 0.432 122 Q N -0.117 119.657 119.800 -0.043 0.000 2.135 122 Q HA -0.259 4.080 4.340 -0.001 0.000 0.204 122 Q C 2.065 177.995 176.000 -0.116 0.000 0.981 122 Q CA 1.555 57.335 55.803 -0.039 0.000 0.856 122 Q CB 0.060 28.785 28.738 -0.021 0.000 0.902 122 Q HN 0.520 nan 8.270 nan 0.000 0.425 123 Q N -0.131 119.568 119.800 -0.167 0.000 2.482 123 Q HA -0.041 4.298 4.340 -0.001 0.000 0.209 123 Q C -0.433 175.333 176.000 -0.389 0.000 0.961 123 Q CA 0.456 56.131 55.803 -0.213 0.000 0.945 123 Q CB 0.306 28.939 28.738 -0.174 0.000 1.012 123 Q HN 0.258 nan 8.270 nan 0.000 0.515 124 K N -0.120 119.858 120.400 -0.702 0.000 3.129 124 K HA -0.203 4.116 4.320 -0.001 0.000 0.273 124 K C -0.569 175.165 176.600 -1.444 0.000 1.123 124 K CA 0.564 55.920 56.287 -1.550 0.000 0.800 124 K CB -1.489 30.396 32.500 -1.025 0.000 1.238 124 K HN 0.214 nan 8.250 nan 0.000 0.492 125 R N 0.516 120.512 120.500 -0.840 0.000 3.570 125 R HA 0.112 4.452 4.340 -0.001 0.000 0.233 125 R C 0.684 176.845 176.300 -0.230 0.000 1.492 125 R CA -0.354 55.484 56.100 -0.437 0.000 1.504 125 R CB -0.191 29.965 30.300 -0.240 0.000 1.314 125 R HN 0.285 nan 8.270 nan 0.000 0.687 126 W N 0.707 122.008 121.300 0.001 0.000 2.317 126 W HA -0.224 4.436 4.660 0.000 0.000 0.318 126 W C 1.253 177.784 176.519 0.020 0.000 1.227 126 W CA 0.659 58.014 57.345 0.016 0.000 1.269 126 W CB -0.096 29.383 29.460 0.030 0.000 1.155 126 W HN 0.397 nan 8.180 nan 0.000 0.484 127 D N 0.073 120.606 120.400 0.220 0.000 2.117 127 D HA -0.164 4.476 4.640 -0.001 0.000 0.197 127 D C 1.819 178.168 176.300 0.082 0.000 0.987 127 D CA 1.669 55.747 54.000 0.130 0.000 0.829 127 D CB -0.306 40.548 40.800 0.091 0.000 0.961 127 D HN 0.240 nan 8.370 nan 0.000 0.460 128 E N 0.178 120.407 120.200 0.048 0.000 2.072 128 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 128 E C 2.090 178.708 176.600 0.031 0.000 0.985 128 E CA 0.959 57.371 56.400 0.020 0.000 0.801 128 E CB -0.081 29.610 29.700 -0.015 0.000 0.750 128 E HN 0.234 nan 8.360 nan 0.000 0.452 129 A N 1.436 124.285 122.820 0.048 0.000 1.902 129 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 129 A C 2.397 180.026 177.584 0.075 0.000 1.181 129 A CA 1.620 53.684 52.037 0.044 0.000 0.623 129 A CB -0.706 18.331 19.000 0.062 0.000 0.818 129 A HN 0.293 nan 8.150 nan 0.000 0.443 130 A N -0.650 122.238 122.820 0.114 0.000 1.908 130 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 130 A C 2.233 179.854 177.584 0.062 0.000 1.181 130 A CA 1.909 54.021 52.037 0.125 0.000 0.627 130 A CB -0.857 18.224 19.000 0.135 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.445 131 V N 0.791 120.727 119.914 0.036 0.000 2.453 131 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 131 V C 2.447 178.535 176.094 -0.010 0.000 1.048 131 V CA 1.944 64.239 62.300 -0.008 0.000 1.049 131 V CB -0.836 30.984 31.823 -0.005 0.000 0.672 131 V HN 0.737 nan 8.190 nan 0.000 0.457 132 N N 0.235 118.949 118.700 0.024 0.000 2.120 132 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 132 N C 1.919 177.488 175.510 0.098 0.000 1.024 132 N CA 1.334 54.406 53.050 0.037 0.000 0.852 132 N CB -0.041 38.471 38.487 0.041 0.000 1.003 132 N HN 0.406 nan 8.380 nan 0.000 0.424 133 L N 0.908 122.227 121.223 0.161 0.000 2.079 133 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 133 L C 2.513 179.574 176.870 0.318 0.000 1.081 133 L CA 1.216 56.269 54.840 0.355 0.000 0.752 133 L CB -0.371 41.938 42.059 0.417 0.000 0.896 133 L HN 0.181 nan 8.230 nan 0.000 0.433 134 A N -0.418 122.402 122.820 -0.000 0.000 2.121 134 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 134 A C 1.294 178.709 177.584 -0.283 0.000 1.154 134 A CA 0.839 52.596 52.037 -0.466 0.000 0.679 134 A CB -0.310 18.237 19.000 -0.754 0.000 0.795 134 A HN 0.299 nan 8.150 nan 0.000 0.458 135 K N 1.758 122.122 120.400 -0.059 0.000 2.502 135 K HA 0.249 4.568 4.320 -0.001 0.000 0.244 135 K C -0.580 176.058 176.600 0.064 0.000 1.249 135 K CA 0.271 56.555 56.287 -0.005 0.000 1.193 135 K CB -0.203 32.287 32.500 -0.017 0.000 1.674 135 K HN 0.492 nan 8.250 nan 0.000 0.302 136 S N -1.108 114.691 115.700 0.165 0.000 2.565 136 S HA 0.273 4.742 4.470 -0.001 0.000 0.269 136 S C 0.534 175.297 174.600 0.272 0.000 1.153 136 S CA -1.183 57.140 58.200 0.205 0.000 0.835 136 S CB 1.984 65.447 63.200 0.438 0.000 1.122 136 S HN 0.483 nan 8.310 nan 0.000 0.462 137 R N -0.132 120.500 120.500 0.221 0.000 2.091 137 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 137 R C 1.871 178.357 176.300 0.310 0.000 1.136 137 R CA 2.084 58.312 56.100 0.214 0.000 0.959 137 R CB -0.510 29.891 30.300 0.168 0.000 0.856 137 R HN 0.789 nan 8.270 nan 0.000 0.437 138 W N 0.718 122.150 121.300 0.220 0.000 2.304 138 W HA -0.318 4.342 4.660 0.000 0.000 0.315 138 W C 1.878 178.537 176.519 0.234 0.000 1.233 138 W CA 1.978 59.472 57.345 0.248 0.000 1.261 138 W CB -0.956 28.735 29.460 0.385 0.000 1.150 138 W HN 0.237 nan 8.180 nan 0.000 0.494 139 Y N 1.375 121.692 120.300 0.029 0.000 2.242 139 Y HA -0.163 4.386 4.550 -0.001 0.000 0.291 139 Y C 2.149 177.959 175.900 -0.150 0.000 1.137 139 Y CA 2.611 60.530 58.100 -0.301 0.000 1.181 139 Y CB -0.902 37.487 38.460 -0.119 0.000 0.989 139 Y HN 0.002 nan 8.280 nan 0.000 0.527 140 N N -0.534 118.234 118.700 0.113 0.000 2.244 140 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 140 N C 1.647 177.114 175.510 -0.071 0.000 1.016 140 N CA 1.258 54.317 53.050 0.014 0.000 0.866 140 N CB -0.062 38.491 38.487 0.109 0.000 0.980 140 N HN 0.310 nan 8.380 nan 0.000 0.430 141 Q N -0.464 119.320 119.800 -0.028 0.000 2.123 141 Q HA 0.057 4.396 4.340 -0.001 0.000 0.196 141 Q C 0.492 176.439 176.000 -0.089 0.000 0.958 141 Q CA 1.094 56.880 55.803 -0.029 0.000 0.841 141 Q CB -0.108 28.659 28.738 0.049 0.000 0.915 141 Q HN 0.432 nan 8.270 nan 0.000 0.455 142 T N -1.941 112.517 114.554 -0.160 0.000 3.401 142 T HA 0.308 4.657 4.350 -0.001 0.000 0.341 142 T C -2.287 172.187 174.700 -0.376 0.000 1.674 142 T CA -1.602 60.386 62.100 -0.188 0.000 1.600 142 T CB 1.374 70.198 68.868 -0.073 0.000 0.974 142 T HN -0.081 nan 8.240 nan 0.000 0.672 143 P HA -0.086 nan 4.420 nan 0.000 0.216 143 P C 1.211 178.236 177.300 -0.459 0.000 1.153 143 P CA 1.078 63.768 63.100 -0.682 0.000 0.848 143 P CB 0.207 31.525 31.700 -0.636 0.000 0.787 144 N N -0.194 118.339 118.700 -0.280 0.000 2.120 144 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 144 N C 2.005 177.410 175.510 -0.175 0.000 1.024 144 N CA 0.930 53.864 53.050 -0.195 0.000 0.852 144 N CB -0.761 37.643 38.487 -0.138 0.000 1.003 144 N HN 0.192 nan 8.380 nan 0.000 0.424 145 R N 0.807 121.213 120.500 -0.156 0.000 2.062 145 R HA 0.045 4.384 4.340 -0.001 0.000 0.229 145 R C 1.996 178.237 176.300 -0.098 0.000 1.128 145 R CA 1.217 57.274 56.100 -0.071 0.000 0.960 145 R CB -0.247 30.068 30.300 0.024 0.000 0.855 145 R HN 0.162 nan 8.270 nan 0.000 0.432 146 A N 1.610 124.218 122.820 -0.353 0.000 1.917 146 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 146 A C 2.030 179.479 177.584 -0.226 0.000 1.182 146 A CA 1.725 53.351 52.037 -0.686 0.000 0.633 146 A CB -0.391 17.740 19.000 -1.448 0.000 0.819 146 A HN 0.353 nan 8.150 nan 0.000 0.448 147 K N -0.779 119.532 120.400 -0.148 0.000 2.057 147 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 147 K C 2.331 178.929 176.600 -0.003 0.000 1.049 147 K CA 1.497 57.782 56.287 -0.003 0.000 0.931 147 K CB -0.213 32.269 32.500 -0.030 0.000 0.714 147 K HN 0.415 nan 8.250 nan 0.000 0.440 148 R N 0.496 120.955 120.500 -0.069 0.000 2.081 148 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 148 R C 2.338 178.691 176.300 0.089 0.000 1.131 148 R CA 1.195 57.225 56.100 -0.117 0.000 0.960 148 R CB -0.391 29.663 30.300 -0.409 0.000 0.856 148 R HN 0.017 nan 8.270 nan 0.000 0.436 149 V N 1.309 121.338 119.914 0.190 0.000 2.343 149 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 149 V C 2.248 178.474 176.094 0.219 0.000 1.051 149 V CA 1.672 64.116 62.300 0.241 0.000 1.036 149 V CB -0.363 31.720 31.823 0.433 0.000 0.654 149 V HN 0.272 nan 8.190 nan 0.000 0.451 150 I N -0.087 120.686 120.570 0.337 0.000 2.226 150 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 150 I C 2.535 178.796 176.117 0.239 0.000 1.100 150 I CA 1.751 63.288 61.300 0.395 0.000 1.374 150 I CB -0.531 37.650 38.000 0.301 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.067 114.567 114.554 0.133 0.000 2.833 151 T HA -0.156 4.194 4.350 -0.001 0.000 0.269 151 T C 1.873 176.586 174.700 0.022 0.000 1.054 151 T CA 1.893 64.035 62.100 0.070 0.000 1.135 151 T CB -0.257 68.630 68.868 0.033 0.000 0.869 151 T HN 0.378 nan 8.240 nan 0.000 0.466 152 T N 1.524 116.078 114.554 -0.001 0.000 2.746 152 T HA -0.024 4.325 4.350 -0.001 0.000 0.267 152 T C 1.512 176.067 174.700 -0.242 0.000 1.039 152 T CA 0.935 62.942 62.100 -0.156 0.000 1.142 152 T CB -0.404 68.349 68.868 -0.192 0.000 0.866 152 T HN 0.272 nan 8.240 nan 0.000 0.444 153 F N 1.263 121.154 119.950 -0.098 0.000 2.186 153 F HA 0.124 4.651 4.527 -0.000 0.000 0.299 153 F C 2.553 178.199 175.800 -0.258 0.000 1.090 153 F CA 0.529 58.430 58.000 -0.166 0.000 1.307 153 F CB -0.408 38.602 39.000 0.016 0.000 1.019 153 F HN -0.028 nan 8.300 nan 0.000 0.489 154 R N -0.136 120.426 120.500 0.103 0.000 2.081 154 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 154 R C 2.123 178.350 176.300 -0.123 0.000 1.131 154 R CA 2.092 58.228 56.100 0.060 0.000 0.960 154 R CB -0.394 29.970 30.300 0.106 0.000 0.856 154 R HN 0.417 nan 8.270 nan 0.000 0.436 155 T N -4.546 109.913 114.554 -0.158 0.000 3.037 155 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 155 T C 1.281 175.798 174.700 -0.304 0.000 1.073 155 T CA 0.551 62.540 62.100 -0.186 0.000 1.091 155 T CB 0.653 69.457 68.868 -0.106 0.000 0.935 155 T HN 0.379 nan 8.240 nan 0.000 0.488 156 G N 1.878 110.433 108.800 -0.407 0.000 2.179 156 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 156 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 156 G C 0.233 174.891 174.900 -0.403 0.000 1.010 156 G CA 0.819 45.644 45.100 -0.457 0.000 0.736 156 G HN 1.242 nan 8.290 nan 0.000 0.513 157 T N -4.815 109.531 114.554 -0.345 0.000 2.888 157 T HA 0.593 4.943 4.350 -0.001 0.000 0.288 157 T C 0.405 174.926 174.700 -0.297 0.000 1.063 157 T CA -0.524 61.403 62.100 -0.290 0.000 1.010 157 T CB 1.352 70.163 68.868 -0.096 0.000 1.214 157 T HN 0.281 nan 8.240 nan 0.000 0.533 158 W N 0.222 121.520 121.300 -0.005 0.000 3.330 158 W HA 0.234 4.894 4.660 -0.000 0.000 0.348 158 W C 0.859 177.438 176.519 0.099 0.000 1.205 158 W CA -0.622 56.754 57.345 0.052 0.000 1.841 158 W CB 0.176 29.645 29.460 0.014 0.000 1.084 158 W HN 0.728 nan 8.180 nan 0.000 0.665 159 D N 0.844 121.370 120.400 0.209 0.000 2.190 159 D HA -0.226 4.414 4.640 -0.001 0.000 0.200 159 D C 2.204 178.579 176.300 0.125 0.000 0.992 159 D CA 1.665 55.751 54.000 0.143 0.000 0.854 159 D CB -0.537 40.303 40.800 0.067 0.000 0.936 159 D HN 0.209 nan 8.370 nan 0.000 0.462 160 A N -0.492 122.403 122.820 0.125 0.000 2.121 160 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 160 A C 1.336 178.814 177.584 -0.176 0.000 1.154 160 A CA 0.859 52.868 52.037 -0.047 0.000 0.679 160 A CB -0.553 18.372 19.000 -0.124 0.000 0.795 160 A HN 0.290 nan 8.150 nan 0.000 0.458 161 Y N -0.461 119.900 120.300 0.102 0.000 2.467 161 Y HA 0.245 4.795 4.550 -0.001 0.000 0.250 161 Y C 0.963 176.885 175.900 0.037 0.000 1.155 161 Y CA -0.100 58.044 58.100 0.074 0.000 1.249 161 Y CB 0.327 38.854 38.460 0.112 0.000 1.146 161 Y HN 0.134 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.491 120.400 0.152 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.553 32.500 0.088 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543