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 2azw_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTPTFGKREE TLTYQTRYAA YIIVSKPENN TMVLVQAPNG AYFLPGGEIE DATA SEQUENCE GTETKEEAIH REVLEELGIS VEIGCYLGEA DEYFYSNHRQ TAYYNPGYFY DATA SEQUENCE VANTWRQLSE PLXRTNTLHW VAPEEAVRLL KRGSHRWAVE KWLAAAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.575 176.600 -0.041 0.000 0.988 2 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 2 K CB 0.000 32.503 32.500 0.004 0.000 1.064 3 T N 4.889 119.418 114.554 -0.042 0.000 2.867 3 T HA 0.236 4.591 4.350 0.009 0.000 0.297 3 T C -2.676 171.912 174.700 -0.187 0.000 0.989 3 T CA -0.578 61.472 62.100 -0.083 0.000 1.159 3 T CB 0.824 69.677 68.868 -0.026 0.000 0.928 3 T HN 0.041 nan 8.240 nan 0.000 0.538 4 P HA 0.141 nan 4.420 nan 0.000 0.261 4 P C -0.531 176.471 177.300 -0.497 0.000 1.183 4 P CA 0.146 62.948 63.100 -0.497 0.000 0.761 4 P CB 0.272 31.501 31.700 -0.784 0.000 0.785 5 T N 3.871 117.992 114.554 -0.722 0.000 2.881 5 T HA 0.661 5.017 4.350 0.009 0.000 0.290 5 T C -0.743 173.535 174.700 -0.703 0.000 1.000 5 T CA -0.180 61.667 62.100 -0.422 0.000 0.978 5 T CB 0.595 69.395 68.868 -0.113 0.000 0.997 5 T HN 0.040 nan 8.240 nan 0.000 0.443 6 F N 0.521 120.531 119.950 0.101 0.000 2.599 6 F HA 0.761 5.293 4.527 0.009 0.000 0.311 6 F C 0.647 176.563 175.800 0.193 0.000 1.076 6 F CA -0.583 57.479 58.000 0.103 0.000 0.937 6 F CB 2.415 41.449 39.000 0.056 0.000 1.282 6 F HN 0.963 nan 8.300 nan 0.000 0.460 7 G N 2.134 111.138 108.800 0.339 0.000 3.233 7 G HA2 -0.077 3.889 3.960 0.009 0.000 0.686 7 G HA3 -0.077 3.889 3.960 0.009 0.000 0.686 7 G C -1.377 173.642 174.900 0.199 0.000 1.153 7 G CA -1.240 44.041 45.100 0.303 0.000 0.853 7 G HN 0.504 nan 8.290 nan 0.000 0.582 8 K N 1.486 121.977 120.400 0.152 0.000 2.402 8 K HA 0.115 4.440 4.320 0.009 0.000 0.285 8 K C 1.298 177.943 176.600 0.074 0.000 1.054 8 K CA -0.052 56.280 56.287 0.074 0.000 1.001 8 K CB 0.448 32.994 32.500 0.077 0.000 0.946 8 K HN 0.787 nan 8.250 nan 0.000 0.473 9 R N 2.076 122.515 120.500 -0.102 0.000 2.428 9 R HA 0.261 4.607 4.340 0.009 0.000 0.294 9 R C -0.656 175.635 176.300 -0.015 0.000 1.000 9 R CA -0.572 55.422 56.100 -0.177 0.000 0.960 9 R CB 1.171 30.935 30.300 -0.894 0.000 1.076 9 R HN 0.368 nan 8.270 nan 0.000 0.475 10 E N 2.642 122.969 120.200 0.211 0.000 2.146 10 E HA -0.014 4.342 4.350 0.009 0.000 0.282 10 E C 0.317 176.996 176.600 0.130 0.000 0.989 10 E CA -0.493 55.990 56.400 0.138 0.000 0.799 10 E CB 1.513 31.283 29.700 0.117 0.000 1.088 10 E HN 0.738 nan 8.360 nan 0.000 0.397 11 E N 2.569 122.789 120.200 0.032 0.000 2.333 11 E HA -0.152 4.203 4.350 0.009 0.000 0.198 11 E C 0.870 177.486 176.600 0.026 0.000 1.007 11 E CA 1.097 57.503 56.400 0.011 0.000 0.845 11 E CB -0.149 29.539 29.700 -0.021 0.000 0.766 11 E HN 0.303 nan 8.360 nan 0.000 0.507 12 T N 1.601 116.169 114.554 0.024 0.000 2.770 12 T HA 0.069 4.425 4.350 0.009 0.000 0.263 12 T C 1.159 175.861 174.700 0.003 0.000 1.039 12 T CA 0.557 62.660 62.100 0.004 0.000 1.142 12 T CB -0.072 68.787 68.868 -0.015 0.000 0.868 12 T HN 0.074 nan 8.240 nan 0.000 0.435 13 L N 2.063 123.291 121.223 0.009 0.000 2.421 13 L HA 0.370 4.715 4.340 0.009 0.000 0.263 13 L C 0.695 177.551 176.870 -0.022 0.000 1.122 13 L CA -0.868 53.936 54.840 -0.060 0.000 0.804 13 L CB 0.561 42.510 42.059 -0.183 0.000 1.150 13 L HN 0.139 nan 8.230 nan 0.000 0.457 14 T N -1.797 112.710 114.554 -0.079 0.000 2.767 14 T HA 0.412 4.767 4.350 0.009 0.000 0.288 14 T C -0.620 174.008 174.700 -0.119 0.000 0.963 14 T CA -0.508 61.582 62.100 -0.016 0.000 1.019 14 T CB 0.271 69.128 68.868 -0.018 0.000 0.923 14 T HN 0.215 nan 8.240 nan 0.000 0.468 15 Y N 2.223 122.513 120.300 -0.016 0.000 2.316 15 Y HA 0.331 4.887 4.550 0.009 0.000 0.331 15 Y C 1.071 176.949 175.900 -0.037 0.000 1.083 15 Y CA -0.823 57.267 58.100 -0.016 0.000 1.206 15 Y CB 1.033 39.574 38.460 0.134 0.000 1.195 15 Y HN 0.491 nan 8.280 nan 0.000 0.497 16 Q N 1.928 121.699 119.800 -0.047 0.000 2.259 16 Q HA 0.279 4.625 4.340 0.009 0.000 0.246 16 Q C -0.496 175.591 176.000 0.145 0.000 0.920 16 Q CA -0.270 55.529 55.803 -0.006 0.000 0.895 16 Q CB 1.439 30.086 28.738 -0.152 0.000 1.220 16 Q HN 0.619 nan 8.270 nan 0.000 0.439 17 T N 3.539 118.159 114.554 0.110 0.000 2.767 17 T HA 0.505 4.861 4.350 0.009 0.000 0.288 17 T C 0.046 174.663 174.700 -0.139 0.000 0.963 17 T CA -0.504 61.593 62.100 -0.004 0.000 1.019 17 T CB 0.768 69.620 68.868 -0.026 0.000 0.923 17 T HN 0.189 nan 8.240 nan 0.000 0.468 18 R N 2.116 122.457 120.500 -0.265 0.000 2.621 18 R HA 0.377 4.723 4.340 0.009 0.000 0.284 18 R C -1.320 174.747 176.300 -0.388 0.000 0.998 18 R CA -0.790 55.143 56.100 -0.279 0.000 0.895 18 R CB 1.960 32.136 30.300 -0.207 0.000 1.195 18 R HN 0.562 nan 8.270 nan 0.000 0.450 19 Y N 0.433 120.723 120.300 -0.017 0.000 2.320 19 Y HA 0.597 5.153 4.550 0.010 0.000 0.324 19 Y C 0.542 176.428 175.900 -0.023 0.000 1.190 19 Y CA -0.340 57.773 58.100 0.021 0.000 1.215 19 Y CB 1.732 40.276 38.460 0.141 0.000 1.221 19 Y HN 0.626 nan 8.280 nan 0.000 0.486 20 A N 1.180 124.063 122.820 0.106 0.000 2.515 20 A HA 0.949 5.274 4.320 0.009 0.000 0.296 20 A C -1.510 175.966 177.584 -0.180 0.000 1.094 20 A CA -0.546 51.425 52.037 -0.111 0.000 0.718 20 A CB 1.264 20.185 19.000 -0.132 0.000 1.307 20 A HN 0.896 nan 8.150 nan 0.000 0.408 21 A N 0.508 123.035 122.820 -0.489 0.000 2.393 21 A HA 0.820 5.146 4.320 0.009 0.000 0.306 21 A C -1.583 175.519 177.584 -0.804 0.000 1.050 21 A CA -0.337 51.469 52.037 -0.386 0.000 0.724 21 A CB 0.781 19.702 19.000 -0.131 0.000 1.248 21 A HN 0.906 nan 8.150 nan 0.000 0.424 22 Y N 0.271 120.410 120.300 -0.270 0.000 2.581 22 Y HA 0.762 5.317 4.550 0.009 0.000 0.345 22 Y C -0.328 175.544 175.900 -0.048 0.000 1.036 22 Y CA -0.804 57.149 58.100 -0.245 0.000 1.042 22 Y CB 2.359 40.553 38.460 -0.442 0.000 1.289 22 Y HN 0.723 nan 8.280 nan 0.000 0.471 23 I N 2.159 122.796 120.570 0.112 0.000 2.656 23 I HA 0.490 4.665 4.170 0.009 0.000 0.292 23 I C -1.476 174.622 176.117 -0.032 0.000 1.144 23 I CA -0.714 60.631 61.300 0.075 0.000 1.038 23 I CB 1.467 39.463 38.000 -0.006 0.000 1.244 23 I HN 0.555 nan 8.210 nan 0.000 0.420 24 I N 7.506 128.018 120.570 -0.097 0.000 2.396 24 I HA 0.230 4.406 4.170 0.009 0.000 0.289 24 I C -0.659 175.299 176.117 -0.266 0.000 1.056 24 I CA -0.464 60.655 61.300 -0.301 0.000 1.365 24 I CB 1.198 38.830 38.000 -0.614 0.000 1.407 24 I HN 0.208 nan 8.210 nan 0.000 0.509 25 V N 6.295 126.034 119.914 -0.291 0.000 2.326 25 V HA 0.283 4.409 4.120 0.009 0.000 0.281 25 V C 0.139 176.150 176.094 -0.138 0.000 1.015 25 V CA -0.352 61.782 62.300 -0.276 0.000 0.823 25 V CB 1.362 32.886 31.823 -0.497 0.000 1.009 25 V HN 0.868 nan 8.190 nan 0.000 0.436 26 S N 3.927 119.709 115.700 0.137 0.000 2.607 26 S HA 0.686 5.162 4.470 0.009 0.000 0.303 26 S C -0.637 174.339 174.600 0.627 0.000 1.086 26 S CA -0.928 57.465 58.200 0.322 0.000 0.995 26 S CB 2.186 65.511 63.200 0.208 0.000 1.084 26 S HN 0.557 nan 8.310 nan 0.000 0.507 27 K N 2.052 122.772 120.400 0.535 0.000 2.423 27 K HA 0.386 4.711 4.320 0.009 0.000 0.234 27 K C -2.163 174.587 176.600 0.250 0.000 1.051 27 K CA -2.479 54.032 56.287 0.372 0.000 1.021 27 K CB 0.788 33.404 32.500 0.194 0.000 1.474 27 K HN 0.390 nan 8.250 nan 0.000 0.474 28 P HA -0.255 nan 4.420 nan 0.000 0.216 28 P C 0.884 178.250 177.300 0.110 0.000 1.150 28 P CA 1.133 64.341 63.100 0.181 0.000 0.837 28 P CB 0.245 32.035 31.700 0.152 0.000 0.786 29 E N 0.629 120.871 120.200 0.069 0.000 2.118 29 E HA -0.211 4.145 4.350 0.009 0.000 0.195 29 E C 0.843 177.466 176.600 0.038 0.000 0.992 29 E CA 1.631 58.051 56.400 0.033 0.000 0.804 29 E CB -1.182 28.517 29.700 -0.003 0.000 0.741 29 E HN 0.392 nan 8.360 nan 0.000 0.458 30 N N 0.476 119.208 118.700 0.053 0.000 2.235 30 N HA -0.024 4.721 4.740 0.009 0.000 0.231 30 N C -0.245 175.320 175.510 0.092 0.000 1.177 30 N CA 0.107 53.190 53.050 0.055 0.000 0.874 30 N CB -0.210 38.297 38.487 0.032 0.000 1.097 30 N HN 0.001 nan 8.380 nan 0.000 0.518 31 N N 0.380 119.153 118.700 0.123 0.000 2.714 31 N HA -0.188 4.557 4.740 0.009 0.000 0.253 31 N C -1.122 174.504 175.510 0.194 0.000 1.024 31 N CA 1.292 54.439 53.050 0.162 0.000 0.726 31 N CB -1.478 37.078 38.487 0.115 0.000 0.908 31 N HN 0.694 nan 8.380 nan 0.000 0.542 32 T N -2.117 112.581 114.554 0.239 0.000 2.926 32 T HA 0.805 5.161 4.350 0.009 0.000 0.289 32 T C 0.399 175.315 174.700 0.360 0.000 1.054 32 T CA -0.716 61.557 62.100 0.288 0.000 1.015 32 T CB 1.971 71.039 68.868 0.333 0.000 1.167 32 T HN 0.415 nan 8.240 nan 0.000 0.526 33 M N 0.061 119.828 119.600 0.280 0.000 2.575 33 M HA 0.798 5.283 4.480 0.009 0.000 0.284 33 M C -1.592 174.591 176.300 -0.196 0.000 1.253 33 M CA -1.241 54.114 55.300 0.092 0.000 0.861 33 M CB 2.122 34.643 32.600 -0.132 0.000 1.733 33 M HN 0.510 nan 8.290 nan 0.000 0.462 34 V N 3.153 122.650 119.914 -0.696 0.000 2.472 34 V HA 0.675 4.800 4.120 0.009 0.000 0.290 34 V C -0.937 174.845 176.094 -0.520 0.000 1.037 34 V CA -0.656 60.990 62.300 -1.089 0.000 0.908 34 V CB 1.654 32.258 31.823 -2.033 0.000 0.985 34 V HN 0.818 nan 8.190 nan 0.000 0.454 35 L N 6.123 127.154 121.223 -0.320 0.000 2.342 35 L HA 0.638 4.983 4.340 0.009 0.000 0.271 35 L C -0.829 176.058 176.870 0.029 0.000 1.008 35 L CA -1.034 53.762 54.840 -0.074 0.000 0.818 35 L CB 2.221 44.305 42.059 0.042 0.000 1.296 35 L HN 0.324 nan 8.230 nan 0.000 0.427 36 V N 1.947 121.918 119.914 0.095 0.000 2.370 36 V HA 0.265 4.391 4.120 0.009 0.000 0.279 36 V C -0.125 176.059 176.094 0.151 0.000 1.029 36 V CA -0.459 61.908 62.300 0.111 0.000 0.870 36 V CB 1.369 33.251 31.823 0.098 0.000 0.984 36 V HN 0.735 nan 8.190 nan 0.000 0.451 37 Q N 3.572 123.414 119.800 0.069 0.000 2.347 37 Q HA 0.664 5.010 4.340 0.009 0.000 0.262 37 Q C 0.038 176.006 176.000 -0.054 0.000 0.980 37 Q CA -0.546 55.150 55.803 -0.179 0.000 0.867 37 Q CB 1.632 30.076 28.738 -0.490 0.000 1.242 37 Q HN 0.909 nan 8.270 nan 0.000 0.453 38 A N 5.215 128.045 122.820 0.016 0.000 2.386 38 A HA 0.227 4.553 4.320 0.009 0.000 0.246 38 A C -1.740 175.833 177.584 -0.019 0.000 1.089 38 A CA -1.025 51.046 52.037 0.057 0.000 0.790 38 A CB -0.216 18.898 19.000 0.189 0.000 1.042 38 A HN 0.738 nan 8.150 nan 0.000 0.497 39 P HA -0.179 nan 4.420 nan 0.000 0.216 39 P C 0.939 178.224 177.300 -0.024 0.000 1.150 39 P CA 1.713 64.801 63.100 -0.020 0.000 0.843 39 P CB -0.146 31.544 31.700 -0.016 0.000 0.787 40 N N -0.910 117.785 118.700 -0.009 0.000 2.573 40 N HA -0.037 4.708 4.740 0.009 0.000 0.187 40 N C 1.329 176.809 175.510 -0.050 0.000 1.107 40 N CA 1.547 54.593 53.050 -0.008 0.000 0.918 40 N CB -1.096 37.408 38.487 0.029 0.000 0.966 40 N HN 0.258 nan 8.380 nan 0.000 0.448 41 G N -1.731 107.004 108.800 -0.108 0.000 2.218 41 G HA2 -0.133 3.833 3.960 0.009 0.000 0.216 41 G HA3 -0.133 3.833 3.960 0.009 0.000 0.216 41 G C 0.164 174.859 174.900 -0.342 0.000 0.994 41 G CA 0.094 45.069 45.100 -0.208 0.000 0.637 41 G HN 0.791 nan 8.290 nan 0.000 0.505 42 A N 0.128 122.788 122.820 -0.266 0.000 2.440 42 A HA 0.649 4.975 4.320 0.009 0.000 0.251 42 A C -0.209 176.966 177.584 -0.682 0.000 1.089 42 A CA 0.024 51.804 52.037 -0.429 0.000 0.779 42 A CB 0.134 18.906 19.000 -0.379 0.000 1.022 42 A HN 0.617 nan 8.150 nan 0.000 0.492 43 Y N 0.917 120.820 120.300 -0.661 0.000 2.323 43 Y HA 0.566 5.121 4.550 0.009 0.000 0.331 43 Y C -0.317 175.082 175.900 -0.835 0.000 1.092 43 Y CA 0.295 58.066 58.100 -0.548 0.000 1.150 43 Y CB 1.247 39.493 38.460 -0.357 0.000 1.200 43 Y HN 0.569 nan 8.280 nan 0.000 0.472 44 F N 1.621 121.627 119.950 0.092 0.000 2.599 44 F HA 0.498 5.031 4.527 0.009 0.000 0.311 44 F C -0.557 175.325 175.800 0.136 0.000 1.076 44 F CA -1.250 56.812 58.000 0.104 0.000 0.937 44 F CB 1.071 40.111 39.000 0.066 0.000 1.282 44 F HN 0.147 nan 8.300 nan 0.000 0.460 45 L N 2.831 124.290 121.223 0.393 0.000 2.483 45 L HA 0.219 4.564 4.340 0.009 0.000 0.275 45 L C -2.194 174.791 176.870 0.192 0.000 1.220 45 L CA -1.615 53.296 54.840 0.119 0.000 0.833 45 L CB 0.073 42.085 42.059 -0.077 0.000 1.102 45 L HN 0.280 nan 8.230 nan 0.000 0.490 46 P HA 0.214 nan 4.420 nan 0.000 0.266 46 P C 0.074 177.435 177.300 0.102 0.000 1.195 46 P CA 0.380 63.499 63.100 0.031 0.000 0.768 46 P CB 0.810 32.450 31.700 -0.101 0.000 0.838 47 G N 0.428 109.241 108.800 0.021 0.000 2.315 47 G HA2 0.480 4.445 3.960 0.009 0.000 0.296 47 G HA3 0.480 4.445 3.960 0.009 0.000 0.296 47 G C -0.716 174.005 174.900 -0.298 0.000 1.289 47 G CA -0.023 44.957 45.100 -0.199 0.000 0.996 47 G HN 0.863 nan 8.290 nan 0.000 0.487 48 G N -1.500 106.889 108.800 -0.685 0.000 2.323 48 G HA2 0.556 4.521 3.960 0.009 0.000 0.291 48 G HA3 0.556 4.521 3.960 0.009 0.000 0.291 48 G C -1.159 173.490 174.900 -0.419 0.000 1.278 48 G CA -0.058 44.764 45.100 -0.463 0.000 0.860 48 G HN 0.832 nan 8.290 nan 0.000 0.504 49 E N -0.168 119.895 120.200 -0.228 0.000 2.384 49 E HA 0.312 4.667 4.350 0.009 0.000 0.266 49 E C 0.066 176.594 176.600 -0.120 0.000 1.012 49 E CA 0.013 56.321 56.400 -0.153 0.000 0.901 49 E CB 1.292 30.917 29.700 -0.125 0.000 0.967 49 E HN 0.321 nan 8.360 nan 0.000 0.435 50 I N 3.184 123.715 120.570 -0.064 0.000 2.556 50 I HA -0.000 4.175 4.170 0.009 0.000 0.284 50 I C 0.606 176.713 176.117 -0.016 0.000 1.114 50 I CA 0.529 61.807 61.300 -0.037 0.000 1.418 50 I CB 0.396 38.404 38.000 0.013 0.000 1.394 50 I HN 0.429 nan 8.210 nan 0.000 0.552 51 E N 3.467 123.650 120.200 -0.028 0.000 2.263 51 E HA 0.569 4.925 4.350 0.009 0.000 0.264 51 E C 0.590 177.183 176.600 -0.011 0.000 0.923 51 E CA -0.386 56.003 56.400 -0.018 0.000 0.802 51 E CB 1.691 31.374 29.700 -0.028 0.000 1.228 51 E HN 0.764 nan 8.360 nan 0.000 0.417 52 G N 1.043 109.841 108.800 -0.003 0.000 2.651 52 G HA2 -0.395 3.571 3.960 0.009 0.000 0.315 52 G HA3 -0.395 3.571 3.960 0.009 0.000 0.315 52 G C 0.730 175.627 174.900 -0.005 0.000 1.258 52 G CA 0.918 46.016 45.100 -0.004 0.000 1.002 52 G HN 0.706 nan 8.290 nan 0.000 0.551 53 T N -1.004 113.542 114.554 -0.014 0.000 3.214 53 T HA 0.508 4.864 4.350 0.009 0.000 0.264 53 T C 0.497 175.177 174.700 -0.034 0.000 1.012 53 T CA 0.827 62.914 62.100 -0.021 0.000 0.901 53 T CB 0.253 69.109 68.868 -0.020 0.000 1.070 53 T HN 0.678 nan 8.240 nan 0.000 0.561 54 E N 2.956 123.135 120.200 -0.035 0.000 2.442 54 E HA 0.219 4.575 4.350 0.009 0.000 0.262 54 E C 0.731 177.291 176.600 -0.067 0.000 1.004 54 E CA -0.035 56.337 56.400 -0.047 0.000 0.928 54 E CB 0.582 30.254 29.700 -0.048 0.000 0.937 54 E HN 0.558 nan 8.360 nan 0.000 0.446 55 T N 0.060 114.568 114.554 -0.076 0.000 2.788 55 T HA 0.100 4.456 4.350 0.009 0.000 0.287 55 T C 0.950 175.575 174.700 -0.125 0.000 1.007 55 T CA -0.601 61.435 62.100 -0.107 0.000 1.005 55 T CB 0.936 69.744 68.868 -0.101 0.000 1.012 55 T HN 0.380 nan 8.240 nan 0.000 0.530 56 K N 0.677 120.981 120.400 -0.159 0.000 2.074 56 K HA -0.173 4.152 4.320 0.009 0.000 0.209 56 K C 2.287 178.736 176.600 -0.250 0.000 1.048 56 K CA 1.987 58.180 56.287 -0.157 0.000 0.926 56 K CB -0.229 32.202 32.500 -0.115 0.000 0.713 56 K HN 0.656 nan 8.250 nan 0.000 0.444 57 E N 1.035 121.063 120.200 -0.288 0.000 2.106 57 E HA -0.152 4.204 4.350 0.009 0.000 0.192 57 E C 1.816 178.297 176.600 -0.198 0.000 0.984 57 E CA 1.149 57.333 56.400 -0.360 0.000 0.806 57 E CB -0.003 29.552 29.700 -0.242 0.000 0.750 57 E HN 0.322 nan 8.360 nan 0.000 0.458 58 E N 0.323 120.489 120.200 -0.056 0.000 2.110 58 E HA -0.163 4.192 4.350 0.009 0.000 0.193 58 E C 2.037 178.614 176.600 -0.039 0.000 0.988 58 E CA 0.910 57.325 56.400 0.025 0.000 0.804 58 E CB -0.145 29.551 29.700 -0.006 0.000 0.745 58 E HN 0.289 nan 8.360 nan 0.000 0.458 59 A N 1.052 123.808 122.820 -0.107 0.000 1.902 59 A HA -0.178 4.148 4.320 0.009 0.000 0.217 59 A C 2.148 179.628 177.584 -0.174 0.000 1.181 59 A CA 1.055 53.014 52.037 -0.130 0.000 0.623 59 A CB -0.528 18.384 19.000 -0.147 0.000 0.818 59 A HN 0.142 nan 8.150 nan 0.000 0.443 60 I N -1.108 119.308 120.570 -0.257 0.000 2.179 60 I HA -0.258 3.917 4.170 0.009 0.000 0.242 60 I C 2.480 178.449 176.117 -0.248 0.000 1.088 60 I CA 1.321 62.434 61.300 -0.311 0.000 1.357 60 I CB -0.500 37.230 38.000 -0.451 0.000 1.051 60 I HN 0.403 nan 8.210 nan 0.000 0.409 61 H N 0.310 119.310 119.070 -0.117 0.000 2.352 61 H HA -0.185 4.376 4.556 0.009 0.000 0.299 61 H C 2.318 177.608 175.328 -0.064 0.000 1.097 61 H CA 1.618 57.620 56.048 -0.077 0.000 1.311 61 H CB -0.369 29.352 29.762 -0.069 0.000 1.377 61 H HN 0.328 nan 8.280 nan 0.000 0.504 62 R N 0.948 121.471 120.500 0.038 0.000 2.066 62 R HA -0.112 4.234 4.340 0.009 0.000 0.232 62 R C 2.009 178.291 176.300 -0.030 0.000 1.131 62 R CA 1.228 57.327 56.100 -0.002 0.000 0.955 62 R CB 0.176 30.462 30.300 -0.023 0.000 0.851 62 R HN 0.229 nan 8.270 nan 0.000 0.432 63 E N 0.446 120.605 120.200 -0.067 0.000 2.072 63 E HA -0.146 4.210 4.350 0.009 0.000 0.191 63 E C 2.080 178.641 176.600 -0.065 0.000 0.985 63 E CA 1.684 58.035 56.400 -0.081 0.000 0.801 63 E CB -0.174 29.451 29.700 -0.125 0.000 0.750 63 E HN 0.429 nan 8.360 nan 0.000 0.452 64 V N -0.383 119.491 119.914 -0.066 0.000 2.667 64 V HA -0.148 3.977 4.120 0.009 0.000 0.252 64 V C 2.341 178.423 176.094 -0.019 0.000 1.065 64 V CA 1.107 63.372 62.300 -0.059 0.000 1.083 64 V CB -0.633 31.148 31.823 -0.070 0.000 0.692 64 V HN 0.055 nan 8.190 nan 0.000 0.468 65 L N 1.089 122.315 121.223 0.005 0.000 2.005 65 L HA -0.048 4.297 4.340 0.009 0.000 0.207 65 L C 2.574 179.446 176.870 0.003 0.000 1.072 65 L CA 2.294 57.145 54.840 0.018 0.000 0.744 65 L CB -0.815 41.259 42.059 0.025 0.000 0.895 65 L HN 0.375 nan 8.230 nan 0.000 0.433 66 E N -0.592 119.601 120.200 -0.011 0.000 2.058 66 E HA -0.247 4.109 4.350 0.009 0.000 0.194 66 E C 2.044 178.632 176.600 -0.020 0.000 0.997 66 E CA 1.891 58.281 56.400 -0.017 0.000 0.801 66 E CB -0.065 29.619 29.700 -0.028 0.000 0.746 66 E HN 0.626 nan 8.360 nan 0.000 0.450 67 E N -0.258 119.923 120.200 -0.031 0.000 2.122 67 E HA -0.024 4.331 4.350 0.009 0.000 0.190 67 E C 1.845 178.423 176.600 -0.036 0.000 0.977 67 E CA 0.631 57.009 56.400 -0.036 0.000 0.820 67 E CB 0.294 29.966 29.700 -0.047 0.000 0.770 67 E HN 0.212 nan 8.360 nan 0.000 0.462 68 L N -1.347 119.853 121.223 -0.038 0.000 2.749 68 L HA 0.328 4.673 4.340 0.009 0.000 0.242 68 L C 1.207 178.093 176.870 0.026 0.000 1.103 68 L CA 0.255 55.073 54.840 -0.035 0.000 0.906 68 L CB 0.682 42.675 42.059 -0.110 0.000 1.228 68 L HN 0.245 nan 8.230 nan 0.000 0.517 69 G N 2.220 111.039 108.800 0.032 0.000 2.147 69 G HA2 -0.270 3.695 3.960 0.009 0.000 0.244 69 G HA3 -0.270 3.695 3.960 0.009 0.000 0.244 69 G C 0.129 175.089 174.900 0.099 0.000 1.005 69 G CA 0.611 45.748 45.100 0.061 0.000 0.713 69 G HN 0.461 nan 8.290 nan 0.000 0.515 70 I N -1.988 118.641 120.570 0.098 0.000 2.846 70 I HA 0.904 5.080 4.170 0.009 0.000 0.307 70 I C 0.273 176.480 176.117 0.150 0.000 1.053 70 I CA -0.647 60.756 61.300 0.171 0.000 1.050 70 I CB 2.297 40.423 38.000 0.210 0.000 1.239 70 I HN 0.308 nan 8.210 nan 0.000 0.439 71 S N 3.324 119.141 115.700 0.193 0.000 2.651 71 S HA 0.825 5.300 4.470 0.009 0.000 0.291 71 S C -0.257 174.494 174.600 0.252 0.000 1.141 71 S CA -0.462 57.849 58.200 0.185 0.000 1.027 71 S CB 1.710 64.989 63.200 0.132 0.000 1.043 71 S HN 1.043 nan 8.310 nan 0.000 0.530 72 V N -1.225 118.840 119.914 0.251 0.000 2.876 72 V HA 0.639 4.764 4.120 0.009 0.000 0.312 72 V C -0.518 175.720 176.094 0.242 0.000 1.085 72 V CA -0.899 61.550 62.300 0.249 0.000 0.945 72 V CB 1.653 33.557 31.823 0.136 0.000 1.017 72 V HN 1.072 nan 8.190 nan 0.000 0.428 73 E N 3.455 123.779 120.200 0.206 0.000 2.046 73 E HA 0.417 4.772 4.350 0.009 0.000 0.279 73 E C -0.724 175.964 176.600 0.148 0.000 0.989 73 E CA -0.626 55.874 56.400 0.167 0.000 0.798 73 E CB 0.956 30.735 29.700 0.131 0.000 1.086 73 E HN 0.763 nan 8.360 nan 0.000 0.399 74 I N 4.526 125.167 120.570 0.117 0.000 2.533 74 I HA 0.095 4.271 4.170 0.009 0.000 0.284 74 I C 1.092 177.288 176.117 0.133 0.000 1.109 74 I CA 0.067 61.407 61.300 0.067 0.000 1.412 74 I CB 1.025 38.972 38.000 -0.089 0.000 1.396 74 I HN 0.633 nan 8.210 nan 0.000 0.543 75 G N 4.869 113.777 108.800 0.181 0.000 3.434 75 G HA2 0.083 4.049 3.960 0.009 0.000 0.192 75 G HA3 0.083 4.049 3.960 0.009 0.000 0.192 75 G C -0.235 174.822 174.900 0.262 0.000 1.704 75 G CA -0.230 44.989 45.100 0.198 0.000 0.936 75 G HN 0.676 nan 8.290 nan 0.000 0.623 76 C N 0.306 119.754 119.300 0.247 0.000 2.642 76 C HA 0.431 4.896 4.460 0.009 0.000 0.420 76 C C 0.095 175.261 174.990 0.295 0.000 1.349 76 C CA -1.054 58.109 59.018 0.242 0.000 1.821 76 C CB -1.113 26.740 27.740 0.188 0.000 2.637 76 C HN 0.426 nan 8.230 nan 0.000 0.605 77 Y N 6.502 126.860 120.300 0.096 0.000 2.425 77 Y HA 0.389 4.944 4.550 0.007 0.000 0.347 77 Y C 0.638 176.521 175.900 -0.028 0.000 0.976 77 Y CA -0.696 57.337 58.100 -0.112 0.000 1.190 77 Y CB 0.417 38.798 38.460 -0.130 0.000 1.136 77 Y HN 0.806 nan 8.280 nan 0.000 0.517 78 L N 5.246 126.245 121.223 -0.373 0.000 2.156 78 L HA 0.193 4.538 4.340 0.009 0.000 0.208 78 L C 1.339 177.980 176.870 -0.381 0.000 1.095 78 L CA 1.016 55.687 54.840 -0.282 0.000 0.770 78 L CB -0.639 41.344 42.059 -0.126 0.000 0.914 78 L HN 0.952 nan 8.230 nan 0.000 0.439 79 G N -0.281 107.983 108.800 -0.893 0.000 2.331 79 G HA2 -0.114 3.852 3.960 0.009 0.000 0.402 79 G HA3 -0.114 3.852 3.960 0.009 0.000 0.402 79 G C -1.359 173.611 174.900 0.116 0.000 1.275 79 G CA -0.723 44.064 45.100 -0.522 0.000 1.003 79 G HN 0.014 nan 8.290 nan 0.000 0.500 80 E N -0.096 120.221 120.200 0.195 0.000 2.175 80 E HA 0.656 5.011 4.350 0.009 0.000 0.278 80 E C -0.053 176.411 176.600 -0.227 0.000 0.969 80 E CA -0.314 56.172 56.400 0.142 0.000 0.796 80 E CB 1.319 31.125 29.700 0.177 0.000 1.104 80 E HN 1.353 nan 8.360 nan 0.000 0.395 81 A N 4.523 127.266 122.820 -0.127 0.000 2.393 81 A HA 0.448 4.774 4.320 0.009 0.000 0.306 81 A C -1.351 176.255 177.584 0.036 0.000 1.050 81 A CA -0.920 50.938 52.037 -0.299 0.000 0.724 81 A CB 1.393 20.023 19.000 -0.617 0.000 1.248 81 A HN 0.667 nan 8.150 nan 0.000 0.424 82 D N 0.956 121.365 120.400 0.014 0.000 2.181 82 D HA 0.583 5.229 4.640 0.009 0.000 0.248 82 D C -0.575 175.809 176.300 0.141 0.000 1.020 82 D CA 0.122 54.130 54.000 0.014 0.000 0.891 82 D CB 1.926 42.749 40.800 0.039 0.000 1.187 82 D HN 0.545 nan 8.370 nan 0.000 0.443 83 E N 0.583 120.825 120.200 0.069 0.000 2.256 83 E HA 0.315 4.670 4.350 0.009 0.000 0.268 83 E C -1.674 175.029 176.600 0.172 0.000 0.877 83 E CA -0.625 55.910 56.400 0.224 0.000 0.757 83 E CB 0.868 30.726 29.700 0.263 0.000 1.183 83 E HN 0.249 nan 8.360 nan 0.000 0.418 84 Y N 4.618 125.112 120.300 0.324 0.000 2.328 84 Y HA 0.527 5.082 4.550 0.009 0.000 0.337 84 Y C -0.320 175.862 175.900 0.470 0.000 1.008 84 Y CA -0.484 57.791 58.100 0.292 0.000 1.129 84 Y CB 0.815 39.290 38.460 0.026 0.000 1.185 84 Y HN 0.462 nan 8.280 nan 0.000 0.476 85 F N 0.871 121.122 119.950 0.501 0.000 2.711 85 F HA 0.615 5.147 4.527 0.009 0.000 0.313 85 F C -2.333 173.735 175.800 0.446 0.000 1.141 85 F CA -1.891 56.359 58.000 0.416 0.000 0.941 85 F CB 1.421 40.591 39.000 0.283 0.000 1.349 85 F HN 0.296 nan 8.300 nan 0.000 0.464 86 Y N 1.357 121.861 120.300 0.341 0.000 2.341 86 Y HA 0.561 5.116 4.550 0.009 0.000 0.338 86 Y C -0.352 175.737 175.900 0.315 0.000 0.965 86 Y CA -0.765 57.416 58.100 0.134 0.000 1.108 86 Y CB 1.737 40.244 38.460 0.078 0.000 1.180 86 Y HN 0.852 nan 8.280 nan 0.000 0.458 87 S N 4.743 120.356 115.700 -0.144 0.000 2.411 87 S HA 0.204 4.679 4.470 0.009 0.000 0.294 87 S C 0.500 174.980 174.600 -0.201 0.000 1.115 87 S CA -0.331 57.892 58.200 0.038 0.000 1.071 87 S CB 0.040 63.322 63.200 0.136 0.000 0.967 87 S HN 0.986 nan 8.310 nan 0.000 0.488 88 N N 2.942 121.713 118.700 0.117 0.000 2.120 88 N HA -0.175 4.570 4.740 0.009 0.000 0.188 88 N C 1.592 177.166 175.510 0.107 0.000 1.024 88 N CA 1.770 54.934 53.050 0.191 0.000 0.852 88 N CB -0.279 38.353 38.487 0.242 0.000 1.003 88 N HN 0.941 nan 8.380 nan 0.000 0.424 89 H N 0.065 119.173 119.070 0.064 0.000 2.395 89 H HA 0.189 4.750 4.556 0.009 0.000 0.299 89 H C 1.957 177.298 175.328 0.021 0.000 1.070 89 H CA 0.962 57.035 56.048 0.043 0.000 1.356 89 H CB -0.030 29.755 29.762 0.039 0.000 1.401 89 H HN -0.084 nan 8.280 nan 0.000 0.524 90 R N 0.121 120.256 120.500 -0.608 0.000 2.189 90 R HA -0.005 4.341 4.340 0.009 0.000 0.218 90 R C 0.318 176.472 176.300 -0.244 0.000 1.074 90 R CA 0.683 56.556 56.100 -0.380 0.000 0.991 90 R CB 0.058 30.190 30.300 -0.280 0.000 0.883 90 R HN 0.355 nan 8.270 nan 0.000 0.457 91 Q N 0.117 119.759 119.800 -0.262 0.000 2.453 91 Q HA -0.169 4.176 4.340 0.009 0.000 0.294 91 Q C -1.050 174.691 176.000 -0.430 0.000 1.295 91 Q CA 1.457 57.117 55.803 -0.237 0.000 0.853 91 Q CB -2.228 26.487 28.738 -0.039 0.000 1.193 91 Q HN 0.285 nan 8.270 nan 0.000 0.461 92 T N -0.664 113.410 114.554 -0.800 0.000 2.952 92 T HA 0.659 5.014 4.350 0.009 0.000 0.305 92 T C -0.432 173.581 174.700 -1.145 0.000 1.064 92 T CA -0.079 61.519 62.100 -0.838 0.000 1.008 92 T CB 1.877 70.266 68.868 -0.797 0.000 1.078 92 T HN 0.327 nan 8.240 nan 0.000 0.459 93 A N 2.675 124.970 122.820 -0.875 0.000 2.366 93 A HA 0.672 4.998 4.320 0.009 0.000 0.272 93 A C -1.237 175.819 177.584 -0.880 0.000 1.135 93 A CA -0.160 51.398 52.037 -0.797 0.000 0.804 93 A CB -0.121 18.260 19.000 -1.031 0.000 1.064 93 A HN 0.764 nan 8.150 nan 0.000 0.499 94 Y N 0.768 120.817 120.300 -0.418 0.000 2.376 94 Y HA 0.398 4.954 4.550 0.009 0.000 0.340 94 Y C -0.421 175.481 175.900 0.003 0.000 0.965 94 Y CA -0.502 57.385 58.100 -0.355 0.000 1.078 94 Y CB 1.578 39.510 38.460 -0.881 0.000 1.193 94 Y HN 0.673 nan 8.280 nan 0.000 0.452 95 Y N 3.526 123.891 120.300 0.108 0.000 2.327 95 Y HA 0.411 4.966 4.550 0.008 0.000 0.336 95 Y C -0.704 175.089 175.900 -0.178 0.000 1.035 95 Y CA -1.118 56.839 58.100 -0.238 0.000 1.165 95 Y CB 0.718 39.017 38.460 -0.268 0.000 1.181 95 Y HN 0.642 nan 8.280 nan 0.000 0.494 96 N N 8.359 126.679 118.700 -0.633 0.000 2.804 96 N HA 0.395 5.141 4.740 0.009 0.000 0.251 96 N C -3.119 172.075 175.510 -0.526 0.000 1.250 96 N CA -2.341 50.477 53.050 -0.387 0.000 0.820 96 N CB 0.968 39.564 38.487 0.182 0.000 1.156 96 N HN 0.294 nan 8.380 nan 0.000 0.512 97 P HA 0.166 nan 4.420 nan 0.000 0.266 97 P C -0.045 176.999 177.300 -0.426 0.000 1.215 97 P CA -0.035 62.770 63.100 -0.491 0.000 0.763 97 P CB 0.725 32.269 31.700 -0.260 0.000 0.806 98 G N 2.701 111.287 108.800 -0.358 0.000 2.415 98 G HA2 0.554 4.519 3.960 0.009 0.000 0.327 98 G HA3 0.554 4.519 3.960 0.009 0.000 0.327 98 G C -1.674 172.922 174.900 -0.506 0.000 1.182 98 G CA -0.360 44.562 45.100 -0.296 0.000 0.924 98 G HN 0.281 nan 8.290 nan 0.000 0.470 99 Y N 0.872 121.135 120.300 -0.062 0.000 2.328 99 Y HA 0.532 5.087 4.550 0.009 0.000 0.336 99 Y C -0.481 175.418 175.900 -0.000 0.000 0.960 99 Y CA -0.939 57.264 58.100 0.173 0.000 1.134 99 Y CB 1.659 40.278 38.460 0.264 0.000 1.166 99 Y HN 0.381 nan 8.280 nan 0.000 0.464 100 F N 3.129 123.259 119.950 0.301 0.000 2.458 100 F HA 0.595 5.127 4.527 0.008 0.000 0.336 100 F C -0.584 175.208 175.800 -0.014 0.000 1.114 100 F CA -1.063 57.063 58.000 0.212 0.000 0.987 100 F CB 1.057 40.187 39.000 0.218 0.000 1.130 100 F HN 0.388 nan 8.300 nan 0.000 0.458 101 Y N 0.680 121.161 120.300 0.302 0.000 2.634 101 Y HA 0.748 5.303 4.550 0.009 0.000 0.340 101 Y C -0.748 175.223 175.900 0.118 0.000 1.058 101 Y CA -1.366 56.869 58.100 0.224 0.000 1.081 101 Y CB 1.872 40.430 38.460 0.163 0.000 1.295 101 Y HN 0.138 nan 8.280 nan 0.000 0.487 102 V N 1.247 121.335 119.914 0.289 0.000 2.604 102 V HA 0.698 4.824 4.120 0.009 0.000 0.305 102 V C -0.365 175.835 176.094 0.176 0.000 1.043 102 V CA -1.180 61.218 62.300 0.162 0.000 0.888 102 V CB 1.423 33.387 31.823 0.236 0.000 0.995 102 V HN 0.849 nan 8.190 nan 0.000 0.429 103 A N 3.042 125.935 122.820 0.121 0.000 2.409 103 A HA 0.328 4.653 4.320 0.009 0.000 0.267 103 A C 0.868 178.587 177.584 0.226 0.000 1.127 103 A CA -0.131 52.006 52.037 0.167 0.000 0.795 103 A CB -0.373 18.729 19.000 0.170 0.000 1.061 103 A HN 0.984 nan 8.150 nan 0.000 0.502 104 N N 0.446 119.270 118.700 0.207 0.000 2.142 104 N HA -0.040 4.705 4.740 0.009 0.000 0.186 104 N C 0.636 176.263 175.510 0.195 0.000 1.023 104 N CA 1.523 54.689 53.050 0.192 0.000 0.852 104 N CB 0.131 38.707 38.487 0.149 0.000 0.998 104 N HN 0.660 nan 8.380 nan 0.000 0.424 105 T N -1.198 113.478 114.554 0.203 0.000 2.792 105 T HA 0.478 4.833 4.350 0.009 0.000 0.303 105 T C -2.087 172.780 174.700 0.279 0.000 1.310 105 T CA -0.892 61.299 62.100 0.152 0.000 1.007 105 T CB 1.033 69.924 68.868 0.038 0.000 1.335 105 T HN 0.297 nan 8.240 nan 0.000 0.504 106 W N 1.471 122.816 121.300 0.075 0.000 3.005 106 W HA 0.731 5.396 4.660 0.008 0.000 0.343 106 W C -1.905 174.653 176.519 0.065 0.000 1.243 106 W CA -1.001 56.390 57.345 0.077 0.000 1.186 106 W CB 1.121 30.638 29.460 0.096 0.000 1.453 106 W HN 0.907 nan 8.180 nan 0.000 0.575 107 R N 1.817 122.522 120.500 0.342 0.000 2.604 107 R HA 0.301 4.646 4.340 0.009 0.000 0.281 107 R C -1.206 175.290 176.300 0.327 0.000 1.020 107 R CA -0.743 55.450 56.100 0.154 0.000 0.899 107 R CB 2.565 32.909 30.300 0.073 0.000 1.205 107 R HN 0.500 nan 8.270 nan 0.000 0.450 108 Q N 3.660 123.619 119.800 0.265 0.000 2.295 108 Q HA 0.204 4.549 4.340 0.009 0.000 0.259 108 Q C -0.302 175.786 176.000 0.146 0.000 0.976 108 Q CA 0.318 56.284 55.803 0.271 0.000 0.923 108 Q CB 1.160 30.050 28.738 0.252 0.000 1.185 108 Q HN 0.778 nan 8.270 nan 0.000 0.410 109 L N 1.404 122.707 121.223 0.132 0.000 2.577 109 L HA 0.337 4.683 4.340 0.009 0.000 0.225 109 L C 0.474 177.384 176.870 0.066 0.000 1.053 109 L CA 0.295 55.185 54.840 0.084 0.000 0.866 109 L CB 0.264 42.368 42.059 0.076 0.000 1.132 109 L HN 0.733 nan 8.230 nan 0.000 0.486 110 S N -2.370 113.373 115.700 0.072 0.000 2.727 110 S HA 0.399 4.875 4.470 0.009 0.000 0.278 110 S C -1.057 173.579 174.600 0.060 0.000 1.186 110 S CA -1.027 57.206 58.200 0.055 0.000 0.836 110 S CB 1.791 65.015 63.200 0.040 0.000 1.186 110 S HN -0.106 nan 8.310 nan 0.000 0.499 111 E N 1.420 121.647 120.200 0.045 0.000 2.374 111 E HA 0.424 4.780 4.350 0.009 0.000 0.260 111 E C -2.531 174.089 176.600 0.033 0.000 1.101 111 E CA -1.822 54.603 56.400 0.042 0.000 0.907 111 E CB -0.190 29.529 29.700 0.031 0.000 1.014 111 E HN 0.373 nan 8.360 nan 0.000 0.427 112 P HA 0.055 nan 4.420 nan 0.000 0.268 112 P C -0.032 177.272 177.300 0.007 0.000 1.205 112 P CA 0.142 63.250 63.100 0.014 0.000 0.771 112 P CB 0.453 32.157 31.700 0.007 0.000 0.858 116 T N -2.692 111.852 114.554 -0.017 0.000 2.978 116 T HA 0.107 4.462 4.350 0.009 0.000 0.262 116 T C 0.994 175.685 174.700 -0.014 0.000 1.063 116 T CA 0.315 62.404 62.100 -0.018 0.000 1.140 116 T CB 0.104 68.956 68.868 -0.026 0.000 0.886 116 T HN 0.006 nan 8.240 nan 0.000 0.470 117 N N 2.747 121.440 118.700 -0.011 0.000 2.399 117 N HA 0.307 5.052 4.740 0.009 0.000 0.250 117 N C 0.039 175.547 175.510 -0.004 0.000 1.272 117 N CA 0.227 53.276 53.050 -0.001 0.000 0.928 117 N CB 0.903 39.395 38.487 0.007 0.000 1.158 117 N HN 0.608 nan 8.380 nan 0.000 0.463 118 T N -2.109 112.451 114.554 0.011 0.000 2.912 118 T HA 0.653 5.008 4.350 0.009 0.000 0.288 118 T C -0.007 174.667 174.700 -0.042 0.000 1.030 118 T CA -0.917 61.168 62.100 -0.026 0.000 1.020 118 T CB 0.913 69.768 68.868 -0.022 0.000 1.056 118 T HN 0.199 nan 8.240 nan 0.000 0.480 119 L N 2.121 123.240 121.223 -0.174 0.000 2.322 119 L HA 0.589 4.934 4.340 0.009 0.000 0.279 119 L C -0.651 175.983 176.870 -0.394 0.000 1.036 119 L CA -0.996 53.735 54.840 -0.181 0.000 0.807 119 L CB 1.066 43.043 42.059 -0.137 0.000 1.226 119 L HN 0.779 nan 8.230 nan 0.000 0.433 120 H N 0.545 119.545 119.070 -0.117 0.000 2.840 120 H HA 0.286 4.848 4.556 0.009 0.000 0.340 120 H C -1.522 173.694 175.328 -0.187 0.000 1.004 120 H CA -0.422 55.611 56.048 -0.024 0.000 1.288 120 H CB 1.049 30.873 29.762 0.103 0.000 1.607 120 H HN 0.422 nan 8.280 nan 0.000 0.522 121 W N 4.665 126.023 121.300 0.096 0.000 2.332 121 W HA 0.485 5.150 4.660 0.009 0.000 0.306 121 W C -0.241 176.315 176.519 0.061 0.000 1.149 121 W CA -0.594 56.787 57.345 0.060 0.000 1.271 121 W CB 0.935 30.425 29.460 0.050 0.000 1.243 121 W HN 0.428 nan 8.180 nan 0.000 0.459 122 V N 0.517 120.546 119.914 0.192 0.000 3.130 122 V HA 0.903 5.029 4.120 0.009 0.000 0.310 122 V C 0.143 176.299 176.094 0.103 0.000 1.158 122 V CA -1.965 60.399 62.300 0.106 0.000 1.029 122 V CB 0.905 32.724 31.823 -0.007 0.000 1.057 122 V HN 0.603 nan 8.190 nan 0.000 0.436 123 A N 2.162 125.028 122.820 0.077 0.000 2.531 123 A HA 0.506 4.831 4.320 0.009 0.000 0.236 123 A C -1.316 176.309 177.584 0.068 0.000 1.062 123 A CA -0.360 51.727 52.037 0.083 0.000 0.760 123 A CB -0.426 18.608 19.000 0.057 0.000 0.995 123 A HN 0.854 nan 8.150 nan 0.000 0.501 124 P HA -0.168 nan 4.420 nan 0.000 0.216 124 P C 0.832 178.168 177.300 0.059 0.000 1.150 124 P CA 1.649 64.830 63.100 0.135 0.000 0.843 124 P CB 0.183 32.079 31.700 0.326 0.000 0.787 125 E N -0.851 119.376 120.200 0.045 0.000 2.204 125 E HA -0.184 4.172 4.350 0.009 0.000 0.194 125 E C 1.935 178.518 176.600 -0.027 0.000 0.989 125 E CA 0.905 57.309 56.400 0.007 0.000 0.824 125 E CB -0.573 29.130 29.700 0.006 0.000 0.756 125 E HN 0.302 nan 8.360 nan 0.000 0.477 126 E N 0.602 120.782 120.200 -0.033 0.000 2.072 126 E HA -0.031 4.325 4.350 0.009 0.000 0.190 126 E C 1.873 178.389 176.600 -0.140 0.000 0.982 126 E CA 1.150 57.503 56.400 -0.078 0.000 0.803 126 E CB -0.299 29.363 29.700 -0.064 0.000 0.755 126 E HN 0.184 nan 8.360 nan 0.000 0.453 127 A N 0.371 123.117 122.820 -0.122 0.000 1.892 127 A HA -0.201 4.124 4.320 0.009 0.000 0.218 127 A C 2.488 179.979 177.584 -0.155 0.000 1.188 127 A CA 1.894 53.830 52.037 -0.167 0.000 0.631 127 A CB -1.042 17.886 19.000 -0.121 0.000 0.822 127 A HN 0.208 nan 8.150 nan 0.000 0.447 128 V N 0.020 119.874 119.914 -0.100 0.000 2.324 128 V HA -0.313 3.812 4.120 0.009 0.000 0.250 128 V C 2.613 178.641 176.094 -0.110 0.000 1.060 128 V CA 2.404 64.649 62.300 -0.091 0.000 1.042 128 V CB -0.841 30.947 31.823 -0.057 0.000 0.650 128 V HN 0.548 nan 8.190 nan 0.000 0.450 129 R N -0.736 119.694 120.500 -0.117 0.000 2.189 129 R HA 0.054 4.400 4.340 0.009 0.000 0.218 129 R C 2.090 178.289 176.300 -0.168 0.000 1.074 129 R CA 0.931 56.960 56.100 -0.119 0.000 0.991 129 R CB -0.154 30.085 30.300 -0.102 0.000 0.883 129 R HN 0.445 nan 8.270 nan 0.000 0.457 130 L N 0.399 121.467 121.223 -0.259 0.000 2.354 130 L HA 0.117 4.462 4.340 0.009 0.000 0.212 130 L C 0.691 177.395 176.870 -0.275 0.000 1.091 130 L CA -0.056 54.545 54.840 -0.398 0.000 0.828 130 L CB 0.042 41.574 42.059 -0.878 0.000 0.973 130 L HN 0.059 nan 8.230 nan 0.000 0.461 131 L N 1.001 122.089 121.223 -0.226 0.000 2.490 131 L HA -0.067 4.278 4.340 0.009 0.000 0.274 131 L C 1.500 178.238 176.870 -0.219 0.000 1.201 131 L CA -0.100 54.625 54.840 -0.191 0.000 0.869 131 L CB 0.536 42.512 42.059 -0.137 0.000 1.123 131 L HN -0.018 nan 8.230 nan 0.000 0.484 132 K N 3.007 123.200 120.400 -0.344 0.000 2.057 132 K HA -0.020 4.305 4.320 0.009 0.000 0.207 132 K C 0.382 176.828 176.600 -0.258 0.000 1.049 132 K CA 1.545 57.630 56.287 -0.337 0.000 0.931 132 K CB 0.201 32.362 32.500 -0.565 0.000 0.714 132 K HN 0.446 nan 8.250 nan 0.000 0.440 133 R N -0.817 119.485 120.500 -0.330 0.000 2.407 133 R HA 0.286 4.631 4.340 0.009 0.000 0.303 133 R C 1.127 177.250 176.300 -0.295 0.000 0.981 133 R CA 0.122 56.050 56.100 -0.286 0.000 0.905 133 R CB 1.443 31.488 30.300 -0.425 0.000 1.099 133 R HN 0.322 nan 8.270 nan 0.000 0.459 134 G N 0.842 109.433 108.800 -0.348 0.000 2.442 134 G HA2 -0.315 3.651 3.960 0.009 0.000 0.219 134 G HA3 -0.315 3.651 3.960 0.009 0.000 0.219 134 G C 1.396 175.492 174.900 -1.339 0.000 1.141 134 G CA 1.168 45.782 45.100 -0.809 0.000 0.763 134 G HN 0.665 nan 8.290 nan 0.000 0.554 135 S N -0.087 115.094 115.700 -0.865 0.000 2.382 135 S HA -0.142 4.334 4.470 0.009 0.000 0.228 135 S C 1.938 176.359 174.600 -0.298 0.000 1.027 135 S CA 1.432 59.368 58.200 -0.440 0.000 0.991 135 S CB -0.810 62.456 63.200 0.111 0.000 0.823 135 S HN 0.670 nan 8.310 nan 0.000 0.469 136 H N 1.392 120.263 119.070 -0.332 0.000 2.363 136 H HA 0.114 4.676 4.556 0.009 0.000 0.301 136 H C 2.642 177.826 175.328 -0.241 0.000 1.074 136 H CA 1.152 57.058 56.048 -0.236 0.000 1.354 136 H CB -0.019 29.660 29.762 -0.138 0.000 1.397 136 H HN 0.372 nan 8.280 nan 0.000 0.516 137 R N 0.287 120.710 120.500 -0.129 0.000 2.091 137 R HA -0.196 4.149 4.340 0.009 0.000 0.238 137 R C 2.222 178.448 176.300 -0.124 0.000 1.136 137 R CA 1.573 57.592 56.100 -0.136 0.000 0.959 137 R CB -0.453 29.754 30.300 -0.155 0.000 0.856 137 R HN 0.429 nan 8.270 nan 0.000 0.437 138 W N 1.532 122.612 121.300 -0.366 0.000 2.338 138 W HA -0.235 4.429 4.660 0.007 0.000 0.304 138 W C 2.208 178.578 176.519 -0.248 0.000 1.212 138 W CA 1.908 59.094 57.345 -0.265 0.000 1.264 138 W CB -0.250 29.062 29.460 -0.246 0.000 1.142 138 W HN 0.093 nan 8.180 nan 0.000 0.512 139 A N -0.082 122.541 122.820 -0.328 0.000 1.902 139 A HA -0.164 4.161 4.320 0.009 0.000 0.217 139 A C 2.008 179.403 177.584 -0.315 0.000 1.181 139 A CA 2.346 54.074 52.037 -0.515 0.000 0.623 139 A CB -1.212 17.535 19.000 -0.422 0.000 0.818 139 A HN 0.217 nan 8.150 nan 0.000 0.443 140 V N 0.206 120.011 119.914 -0.181 0.000 2.358 140 V HA -0.263 3.863 4.120 0.009 0.000 0.246 140 V C 2.369 178.476 176.094 0.021 0.000 1.047 140 V CA 2.245 64.530 62.300 -0.025 0.000 1.035 140 V CB -0.926 30.878 31.823 -0.032 0.000 0.658 140 V HN 0.635 nan 8.190 nan 0.000 0.452 141 E N 0.031 120.159 120.200 -0.120 0.000 2.110 141 E HA -0.267 4.089 4.350 0.009 0.000 0.193 141 E C 2.250 178.729 176.600 -0.202 0.000 0.988 141 E CA 1.308 57.629 56.400 -0.131 0.000 0.804 141 E CB -0.143 29.474 29.700 -0.138 0.000 0.745 141 E HN 0.526 nan 8.360 nan 0.000 0.458 142 K N 0.310 120.478 120.400 -0.387 0.000 2.057 142 K HA -0.194 4.131 4.320 0.009 0.000 0.206 142 K C 1.892 178.384 176.600 -0.180 0.000 1.050 142 K CA 1.368 57.409 56.287 -0.411 0.000 0.935 142 K CB -0.186 31.840 32.500 -0.789 0.000 0.715 142 K HN 0.175 nan 8.250 nan 0.000 0.439 143 W N 1.401 122.535 121.300 -0.276 0.000 2.358 143 W HA -0.165 4.501 4.660 0.008 0.000 0.303 143 W C 1.301 177.755 176.519 -0.109 0.000 1.208 143 W CA 1.248 58.500 57.345 -0.155 0.000 1.274 143 W CB -0.229 29.165 29.460 -0.111 0.000 1.138 143 W HN 0.020 nan 8.180 nan 0.000 0.515 144 L N 0.716 121.851 121.223 -0.146 0.000 2.079 144 L HA -0.186 4.160 4.340 0.009 0.000 0.210 144 L C 2.576 179.266 176.870 -0.301 0.000 1.081 144 L CA 1.489 56.129 54.840 -0.333 0.000 0.752 144 L CB -1.033 40.962 42.059 -0.108 0.000 0.896 144 L HN 0.150 nan 8.230 nan 0.000 0.433 145 A N -0.502 122.190 122.820 -0.213 0.000 2.208 145 A HA 0.321 4.646 4.320 0.009 0.000 0.209 145 A C 1.195 178.675 177.584 -0.172 0.000 1.161 145 A CA 0.540 52.474 52.037 -0.171 0.000 0.782 145 A CB -0.318 18.602 19.000 -0.133 0.000 0.816 145 A HN 0.250 nan 8.150 nan 0.000 0.477 146 A N 0.568 123.259 122.820 -0.216 0.000 2.316 146 A HA 0.675 5.000 4.320 0.009 0.000 0.311 146 A C 0.504 177.973 177.584 -0.192 0.000 1.339 146 A CA 0.197 52.133 52.037 -0.168 0.000 0.960 146 A CB -0.361 18.565 19.000 -0.122 0.000 1.152 146 A HN 0.859 nan 8.150 nan 0.000 0.547 147 A N 2.532 125.272 122.820 -0.133 0.000 2.252 147 A HA 0.731 5.056 4.320 0.009 0.000 0.305 147 A C 1.042 178.583 177.584 -0.071 0.000 1.097 147 A CA 0.131 52.098 52.037 -0.116 0.000 0.849 147 A CB 0.044 18.988 19.000 -0.093 0.000 1.142 147 A HN 1.713 nan 8.150 nan 0.000 0.499 148 S N 0.000 115.667 115.700 -0.055 0.000 2.498 148 S HA 0.000 4.475 4.470 0.009 0.000 0.327 148 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 148 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517