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 1ugn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHLPKPTLWA EPGSVITQGS PVTLRcQGGQ ETQEYRLYRE KKTAPWITRI DATA SEQUENCE PQELVKKGQF PIPSITWEHT GRYRcYYGSD TAGRSESSDP LELVVTGAYI DATA SEQUENCE KPTLSAQPSP VVNSGGNVTL QcDSQVAFDG FILcKEXXXX XXQcLNSXXX DATA SEQUENCE XXXSSRAIFS VGPVSPSRRW WYRcYAYDSN SPYEWSLPSD LLELLVLG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.989 174.900 0.148 0.000 0.946 1 G CA 0.000 45.147 45.100 0.078 0.000 0.502 2 H N -0.069 119.016 119.070 0.025 0.000 3.221 2 H HA 0.392 4.946 4.556 -0.004 0.000 0.324 2 H C -1.469 173.897 175.328 0.063 0.000 1.212 2 H CA -0.533 55.536 56.048 0.035 0.000 1.624 2 H CB 0.714 30.498 29.762 0.038 0.000 1.899 2 H HN 0.301 nan 8.280 nan 0.000 0.538 3 L N 6.959 128.173 121.223 -0.015 0.000 2.387 3 L HA 0.346 4.684 4.340 -0.004 0.000 0.259 3 L C -2.386 174.452 176.870 -0.054 0.000 1.050 3 L CA -1.767 53.042 54.840 -0.052 0.000 0.922 3 L CB 1.238 43.224 42.059 -0.123 0.000 1.280 3 L HN 0.449 nan 8.230 nan 0.000 0.449 4 P HA -0.089 nan 4.420 nan 0.000 0.265 4 P C -0.296 177.103 177.300 0.164 0.000 1.187 4 P CA -0.056 63.068 63.100 0.039 0.000 0.766 4 P CB 0.504 32.199 31.700 -0.009 0.000 0.820 5 K N 5.114 125.595 120.400 0.137 0.000 2.484 5 K HA 0.069 4.387 4.320 -0.004 0.000 0.280 5 K C -1.926 174.823 176.600 0.247 0.000 1.013 5 K CA -1.108 55.274 56.287 0.159 0.000 1.029 5 K CB -0.168 32.404 32.500 0.119 0.000 0.902 5 K HN 0.341 nan 8.250 nan 0.000 0.481 6 P HA 0.066 nan 4.420 nan 0.000 0.276 6 P C -0.929 176.530 177.300 0.267 0.000 1.252 6 P CA -0.483 62.834 63.100 0.362 0.000 0.802 6 P CB 0.968 32.974 31.700 0.511 0.000 1.035 7 T N -0.774 113.944 114.554 0.273 0.000 2.875 7 T HA 0.549 4.896 4.350 -0.004 0.000 0.284 7 T C -0.324 174.600 174.700 0.373 0.000 0.995 7 T CA -0.733 61.530 62.100 0.271 0.000 1.060 7 T CB 0.769 69.769 68.868 0.220 0.000 0.967 7 T HN 0.310 nan 8.240 nan 0.000 0.476 8 L N 4.423 125.835 121.223 0.315 0.000 2.362 8 L HA 0.884 5.222 4.340 -0.004 0.000 0.275 8 L C -1.290 175.784 176.870 0.340 0.000 0.998 8 L CA -0.622 54.360 54.840 0.236 0.000 0.820 8 L CB 1.302 43.412 42.059 0.086 0.000 1.270 8 L HN 1.021 nan 8.230 nan 0.000 0.415 9 W N 4.235 125.526 121.300 -0.014 0.000 3.018 9 W HA 0.937 5.595 4.660 -0.004 0.000 0.352 9 W C -1.789 174.706 176.519 -0.040 0.000 1.230 9 W CA -0.696 56.635 57.345 -0.023 0.000 1.162 9 W CB 0.981 30.429 29.460 -0.020 0.000 1.483 9 W HN 0.770 nan 8.180 nan 0.000 0.584 10 A N 0.872 123.737 122.820 0.075 0.000 2.435 10 A HA 0.756 5.073 4.320 -0.004 0.000 0.304 10 A C -1.364 176.249 177.584 0.048 0.000 1.064 10 A CA -0.909 51.072 52.037 -0.094 0.000 0.727 10 A CB 1.712 20.653 19.000 -0.098 0.000 1.284 10 A HN 0.648 nan 8.150 nan 0.000 0.415 11 E N 2.595 122.772 120.200 -0.038 0.000 2.210 11 E HA 0.342 4.690 4.350 -0.004 0.000 0.266 11 E C -2.051 174.524 176.600 -0.043 0.000 0.883 11 E CA -1.800 54.616 56.400 0.026 0.000 0.761 11 E CB 2.377 32.108 29.700 0.052 0.000 1.156 11 E HN 0.467 nan 8.360 nan 0.000 0.412 12 P HA -0.012 nan 4.420 nan 0.000 0.229 12 P C 0.248 177.562 177.300 0.024 0.000 1.160 12 P CA 0.559 63.664 63.100 0.008 0.000 0.777 12 P CB 0.682 32.378 31.700 -0.007 0.000 0.814 13 G N -0.580 108.220 108.800 -0.000 0.000 2.430 13 G HA2 0.264 4.222 3.960 -0.004 0.000 0.300 13 G HA3 0.264 4.222 3.960 -0.004 0.000 0.300 13 G C 0.115 174.994 174.900 -0.035 0.000 1.330 13 G CA 0.220 45.326 45.100 0.009 0.000 0.813 13 G HN -0.075 nan 8.290 nan 0.000 0.487 14 S N -1.738 113.943 115.700 -0.032 0.000 2.548 14 S HA 0.290 4.758 4.470 -0.004 0.000 0.215 14 S C 0.422 174.935 174.600 -0.146 0.000 0.976 14 S CA 0.305 58.461 58.200 -0.074 0.000 0.908 14 S CB 0.363 63.545 63.200 -0.029 0.000 0.781 14 S HN 0.816 nan 8.310 nan 0.000 0.519 15 V N 3.757 123.588 119.914 -0.138 0.000 2.326 15 V HA 0.489 4.607 4.120 -0.004 0.000 0.281 15 V C -0.793 175.220 176.094 -0.134 0.000 1.015 15 V CA -0.682 61.486 62.300 -0.220 0.000 0.823 15 V CB 0.933 32.651 31.823 -0.174 0.000 1.009 15 V HN 0.377 nan 8.190 nan 0.000 0.436 16 I N 3.642 124.111 120.570 -0.167 0.000 2.530 16 I HA 0.420 4.588 4.170 -0.004 0.000 0.297 16 I C 0.704 176.756 176.117 -0.108 0.000 1.011 16 I CA -0.361 60.863 61.300 -0.127 0.000 1.107 16 I CB 2.272 40.169 38.000 -0.172 0.000 1.285 16 I HN 0.646 nan 8.210 nan 0.000 0.436 17 T N 2.361 116.875 114.554 -0.066 0.000 2.884 17 T HA 0.133 4.481 4.350 -0.004 0.000 0.298 17 T C 0.298 174.920 174.700 -0.130 0.000 0.998 17 T CA -0.545 61.527 62.100 -0.046 0.000 1.124 17 T CB 1.247 70.110 68.868 -0.008 0.000 0.931 17 T HN 0.551 nan 8.240 nan 0.000 0.531 18 Q N 1.367 121.062 119.800 -0.175 0.000 2.310 18 Q HA 0.132 4.470 4.340 -0.004 0.000 0.315 18 Q C 1.546 177.394 176.000 -0.253 0.000 1.081 18 Q CA 2.010 57.606 55.803 -0.344 0.000 0.981 18 Q CB -0.056 28.380 28.738 -0.503 0.000 1.184 18 Q HN 1.377 nan 8.270 nan 0.000 0.389 19 G N 3.069 111.700 108.800 -0.281 0.000 2.253 19 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.251 19 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.251 19 G C 0.114 174.912 174.900 -0.170 0.000 0.998 19 G CA 0.383 45.362 45.100 -0.202 0.000 0.621 19 G HN 0.656 nan 8.290 nan 0.000 0.524 20 S N 2.888 118.486 115.700 -0.170 0.000 2.632 20 S HA 0.623 5.091 4.470 -0.004 0.000 0.271 20 S C -1.867 172.622 174.600 -0.185 0.000 1.260 20 S CA -0.592 57.520 58.200 -0.147 0.000 1.010 20 S CB 2.031 65.161 63.200 -0.116 0.000 0.965 20 S HN 0.425 nan 8.310 nan 0.000 0.534 21 P HA 0.443 nan 4.420 nan 0.000 0.279 21 P C -1.132 176.047 177.300 -0.201 0.000 1.252 21 P CA -0.360 62.623 63.100 -0.195 0.000 0.811 21 P CB 1.071 32.682 31.700 -0.150 0.000 1.035 22 V N 1.192 120.956 119.914 -0.251 0.000 3.000 22 V HA 0.436 4.553 4.120 -0.004 0.000 0.300 22 V C -1.299 174.642 176.094 -0.255 0.000 1.251 22 V CA -0.237 61.919 62.300 -0.239 0.000 0.972 22 V CB 2.526 34.181 31.823 -0.279 0.000 1.065 22 V HN 0.595 nan 8.190 nan 0.000 0.431 23 T N 7.352 121.784 114.554 -0.202 0.000 2.809 23 T HA 0.554 4.902 4.350 -0.004 0.000 0.284 23 T C -0.481 174.086 174.700 -0.221 0.000 0.992 23 T CA -0.313 61.676 62.100 -0.185 0.000 0.957 23 T CB 1.064 69.838 68.868 -0.156 0.000 0.942 23 T HN 0.561 nan 8.240 nan 0.000 0.439 24 L N 3.898 125.020 121.223 -0.169 0.000 2.371 24 L HA 0.565 4.903 4.340 -0.004 0.000 0.272 24 L C 0.499 177.195 176.870 -0.289 0.000 1.124 24 L CA -0.674 54.026 54.840 -0.233 0.000 0.816 24 L CB 0.534 42.490 42.059 -0.170 0.000 1.129 24 L HN 0.345 nan 8.230 nan 0.000 0.448 25 R N 1.771 121.874 120.500 -0.662 0.000 2.686 25 R HA 0.478 4.816 4.340 -0.004 0.000 0.283 25 R C -1.435 174.322 176.300 -0.906 0.000 0.978 25 R CA -0.485 55.021 56.100 -0.989 0.000 0.897 25 R CB 1.982 31.102 30.300 -1.966 0.000 1.192 25 R HN 0.608 nan 8.270 nan 0.000 0.457 26 c N 2.160 120.418 118.600 -0.570 0.000 2.441 26 c HA 0.486 5.054 4.570 -0.004 0.000 0.318 26 c C -0.804 173.187 174.090 -0.165 0.000 1.222 26 c CA -0.381 55.804 56.329 -0.239 0.000 1.474 26 c CB 1.483 43.929 42.510 -0.107 0.000 2.125 26 c HN 0.827 nan 8.230 nan 0.000 0.479 27 Q N 3.482 123.440 119.800 0.263 0.000 2.339 27 Q HA 0.640 4.978 4.340 -0.004 0.000 0.268 27 Q C 0.014 176.192 176.000 0.298 0.000 1.027 27 Q CA 0.090 56.081 55.803 0.313 0.000 0.759 27 Q CB 1.405 30.389 28.738 0.409 0.000 1.244 27 Q HN 0.965 nan 8.270 nan 0.000 0.464 28 G N 1.789 110.744 108.800 0.259 0.000 3.271 28 G HA2 0.607 4.565 3.960 -0.004 0.000 0.174 28 G HA3 0.607 4.565 3.960 -0.004 0.000 0.174 28 G C -0.008 174.777 174.900 -0.191 0.000 1.385 28 G CA -0.307 44.690 45.100 -0.172 0.000 0.979 28 G HN 0.735 nan 8.290 nan 0.000 0.610 29 G N -1.412 107.132 108.800 -0.426 0.000 2.599 29 G HA2 0.336 4.294 3.960 -0.004 0.000 0.264 29 G HA3 0.336 4.294 3.960 -0.004 0.000 0.264 29 G C 0.761 175.594 174.900 -0.111 0.000 1.200 29 G CA 0.350 45.333 45.100 -0.194 0.000 0.896 29 G HN 0.577 nan 8.290 nan 0.000 0.536 30 Q N -0.783 118.984 119.800 -0.055 0.000 2.234 30 Q HA -0.117 4.220 4.340 -0.004 0.000 0.206 30 Q C 1.508 177.491 176.000 -0.028 0.000 0.980 30 Q CA 1.841 57.630 55.803 -0.023 0.000 0.869 30 Q CB -0.008 28.723 28.738 -0.013 0.000 0.912 30 Q HN 0.770 nan 8.270 nan 0.000 0.436 31 E N -0.148 120.018 120.200 -0.056 0.000 2.501 31 E HA 0.111 4.459 4.350 -0.004 0.000 0.201 31 E C -0.481 176.061 176.600 -0.098 0.000 1.016 31 E CA -0.161 56.207 56.400 -0.053 0.000 0.920 31 E CB 0.842 30.519 29.700 -0.038 0.000 1.023 31 E HN 0.128 nan 8.360 nan 0.000 0.474 32 T N 1.529 115.970 114.554 -0.189 0.000 2.928 32 T HA 0.009 4.357 4.350 -0.004 0.000 0.305 32 T C 0.883 175.400 174.700 -0.306 0.000 1.035 32 T CA 0.658 62.533 62.100 -0.375 0.000 1.145 32 T CB 0.947 69.330 68.868 -0.809 0.000 0.963 32 T HN 0.166 nan 8.240 nan 0.000 0.545 33 Q N 0.765 120.382 119.800 -0.305 0.000 2.237 33 Q HA 0.067 4.405 4.340 -0.004 0.000 0.254 33 Q C 0.258 176.174 176.000 -0.141 0.000 0.771 33 Q CA -0.055 55.668 55.803 -0.134 0.000 0.958 33 Q CB 0.550 29.262 28.738 -0.042 0.000 1.202 33 Q HN 0.435 nan 8.270 nan 0.000 0.492 34 E N 1.326 121.408 120.200 -0.196 0.000 2.515 34 E HA 0.087 4.435 4.350 -0.004 0.000 0.315 34 E C -1.228 175.326 176.600 -0.077 0.000 1.523 34 E CA 0.028 56.380 56.400 -0.079 0.000 1.704 34 E CB -0.693 28.997 29.700 -0.017 0.000 1.395 34 E HN 0.152 nan 8.360 nan 0.000 0.490 35 Y N 0.359 120.707 120.300 0.081 0.000 2.346 35 Y HA 0.246 4.794 4.550 -0.003 0.000 0.330 35 Y C 0.927 176.860 175.900 0.056 0.000 1.178 35 Y CA 0.062 58.233 58.100 0.119 0.000 1.331 35 Y CB 0.876 39.459 38.460 0.204 0.000 1.253 35 Y HN -0.067 nan 8.280 nan 0.000 0.529 36 R N 2.900 123.416 120.500 0.026 0.000 2.538 36 R HA 0.539 4.876 4.340 -0.004 0.000 0.292 36 R C -1.901 174.226 176.300 -0.288 0.000 1.008 36 R CA -1.055 54.902 56.100 -0.239 0.000 0.896 36 R CB 2.043 31.892 30.300 -0.753 0.000 1.187 36 R HN 0.495 nan 8.270 nan 0.000 0.440 37 L N 3.843 124.853 121.223 -0.355 0.000 2.362 37 L HA 0.644 4.981 4.340 -0.004 0.000 0.271 37 L C -1.537 175.231 176.870 -0.171 0.000 1.002 37 L CA -0.591 53.954 54.840 -0.492 0.000 0.818 37 L CB 1.520 42.830 42.059 -1.249 0.000 1.298 37 L HN 0.638 nan 8.230 nan 0.000 0.420 38 Y N 1.610 121.819 120.300 -0.152 0.000 2.609 38 Y HA 0.661 5.209 4.550 -0.003 0.000 0.336 38 Y C -1.232 174.589 175.900 -0.132 0.000 1.129 38 Y CA -1.329 56.702 58.100 -0.115 0.000 1.040 38 Y CB 1.051 39.474 38.460 -0.061 0.000 1.310 38 Y HN 0.736 nan 8.280 nan 0.000 0.460 39 R N 1.877 122.301 120.500 -0.126 0.000 2.407 39 R HA 0.387 4.725 4.340 -0.004 0.000 0.303 39 R C -0.922 175.296 176.300 -0.137 0.000 0.981 39 R CA -0.503 55.293 56.100 -0.507 0.000 0.905 39 R CB 1.212 31.102 30.300 -0.684 0.000 1.099 39 R HN 0.924 nan 8.270 nan 0.000 0.459 40 E N 3.144 123.237 120.200 -0.178 0.000 2.383 40 E HA 0.006 4.354 4.350 -0.004 0.000 0.264 40 E C -0.043 176.523 176.600 -0.056 0.000 1.050 40 E CA -0.370 56.020 56.400 -0.017 0.000 0.896 40 E CB 0.716 30.406 29.700 -0.017 0.000 0.982 40 E HN 0.604 nan 8.360 nan 0.000 0.424 41 K N 0.196 120.591 120.400 -0.008 0.000 4.378 41 K HA -0.259 4.059 4.320 -0.004 0.000 0.416 41 K C 0.128 176.713 176.600 -0.024 0.000 0.469 41 K CA 1.922 58.201 56.287 -0.013 0.000 1.807 41 K CB -1.031 31.462 32.500 -0.010 0.000 0.965 41 K HN 0.591 nan 8.250 nan 0.000 0.530 42 K N 2.222 122.593 120.400 -0.049 0.000 2.471 42 K HA 0.244 4.562 4.320 -0.004 0.000 0.252 42 K C -0.583 175.988 176.600 -0.048 0.000 0.938 42 K CA 0.092 56.355 56.287 -0.039 0.000 0.796 42 K CB 1.538 34.017 32.500 -0.035 0.000 1.161 42 K HN 0.203 nan 8.250 nan 0.000 0.425 43 T N 0.464 115.000 114.554 -0.029 0.000 2.932 43 T HA 0.264 4.612 4.350 -0.004 0.000 0.312 43 T C 0.265 174.952 174.700 -0.022 0.000 1.071 43 T CA -0.668 61.414 62.100 -0.031 0.000 1.128 43 T CB 1.080 69.932 68.868 -0.026 0.000 0.984 43 T HN 0.523 nan 8.240 nan 0.000 0.549 44 A N 4.299 127.093 122.820 -0.043 0.000 2.394 44 A HA 0.601 4.919 4.320 -0.004 0.000 0.333 44 A C -1.514 176.013 177.584 -0.095 0.000 1.397 44 A CA -1.851 50.184 52.037 -0.003 0.000 0.884 44 A CB 0.571 19.591 19.000 0.032 0.000 1.147 44 A HN 0.651 nan 8.150 nan 0.000 0.505 45 P HA -0.188 nan 4.420 nan 0.000 0.218 45 P C 1.580 178.913 177.300 0.056 0.000 1.146 45 P CA 1.336 64.450 63.100 0.022 0.000 0.813 45 P CB -0.036 31.701 31.700 0.062 0.000 0.778 46 W N -0.198 121.154 121.300 0.086 0.000 2.364 46 W HA -0.108 4.550 4.660 -0.003 0.000 0.281 46 W C 1.361 177.947 176.519 0.111 0.000 1.219 46 W CA 0.653 58.068 57.345 0.116 0.000 1.220 46 W CB -1.609 27.979 29.460 0.214 0.000 1.127 46 W HN -0.034 nan 8.180 nan 0.000 0.556 47 I N 2.372 122.501 120.570 -0.734 0.000 2.315 47 I HA -0.275 3.893 4.170 -0.004 0.000 0.248 47 I C 2.837 178.841 176.117 -0.189 0.000 1.117 47 I CA 2.372 63.248 61.300 -0.705 0.000 1.404 47 I CB -0.910 36.608 38.000 -0.802 0.000 1.071 47 I HN 0.001 nan 8.210 nan 0.000 0.419 48 T N -1.368 113.113 114.554 -0.123 0.000 2.977 48 T HA -0.121 4.227 4.350 -0.004 0.000 0.271 48 T C 1.836 176.541 174.700 0.009 0.000 1.105 48 T CA 0.809 62.887 62.100 -0.037 0.000 1.116 48 T CB -0.341 68.510 68.868 -0.027 0.000 0.878 48 T HN 0.339 nan 8.240 nan 0.000 0.509 49 R N 0.164 120.690 120.500 0.044 0.000 2.275 49 R HA 0.238 4.576 4.340 -0.004 0.000 0.199 49 R C 0.200 176.540 176.300 0.067 0.000 0.989 49 R CA -0.020 56.124 56.100 0.072 0.000 1.016 49 R CB -0.029 30.346 30.300 0.125 0.000 0.918 49 R HN 0.381 nan 8.270 nan 0.000 0.473 50 I N 3.126 123.738 120.570 0.070 0.000 2.598 50 I HA 0.078 4.246 4.170 -0.004 0.000 0.284 50 I C -1.999 174.106 176.117 -0.020 0.000 1.140 50 I CA -2.953 58.369 61.300 0.037 0.000 1.420 50 I CB -0.062 37.966 38.000 0.046 0.000 1.387 50 I HN -0.238 nan 8.210 nan 0.000 0.553 51 P HA 0.031 nan 4.420 nan 0.000 0.266 51 P C 0.582 177.837 177.300 -0.076 0.000 1.195 51 P CA -0.108 62.963 63.100 -0.049 0.000 0.768 51 P CB 0.591 32.260 31.700 -0.051 0.000 0.838 52 Q N 2.091 121.860 119.800 -0.052 0.000 2.181 52 Q HA -0.221 4.117 4.340 -0.004 0.000 0.205 52 Q C 1.327 177.287 176.000 -0.068 0.000 0.980 52 Q CA 1.833 57.605 55.803 -0.051 0.000 0.862 52 Q CB -0.436 28.287 28.738 -0.027 0.000 0.905 52 Q HN 0.395 nan 8.270 nan 0.000 0.429 53 E N -0.548 119.612 120.200 -0.066 0.000 2.160 53 E HA -0.132 4.216 4.350 -0.004 0.000 0.195 53 E C 1.718 178.255 176.600 -0.103 0.000 0.991 53 E CA 0.993 57.353 56.400 -0.067 0.000 0.810 53 E CB -0.163 29.503 29.700 -0.056 0.000 0.742 53 E HN 0.376 nan 8.360 nan 0.000 0.466 54 L N -0.585 120.547 121.223 -0.150 0.000 2.202 54 L HA -0.036 4.302 4.340 -0.004 0.000 0.205 54 L C 2.162 178.809 176.870 -0.371 0.000 1.083 54 L CA 0.295 54.994 54.840 -0.235 0.000 0.790 54 L CB -0.232 41.680 42.059 -0.244 0.000 0.942 54 L HN 0.032 nan 8.230 nan 0.000 0.452 55 V N 0.435 120.126 119.914 -0.372 0.000 2.332 55 V HA -0.311 3.807 4.120 -0.004 0.000 0.248 55 V C 2.373 178.391 176.094 -0.127 0.000 1.055 55 V CA 1.791 63.834 62.300 -0.428 0.000 1.038 55 V CB -0.580 31.142 31.823 -0.167 0.000 0.651 55 V HN 0.431 nan 8.190 nan 0.000 0.450 56 K N -0.067 120.308 120.400 -0.040 0.000 2.280 56 K HA -0.123 4.195 4.320 -0.004 0.000 0.202 56 K C 1.687 178.357 176.600 0.116 0.000 1.047 56 K CA 0.956 57.289 56.287 0.077 0.000 0.942 56 K CB -0.122 32.388 32.500 0.017 0.000 0.739 56 K HN 0.449 nan 8.250 nan 0.000 0.457 57 K N -0.309 120.060 120.400 -0.051 0.000 2.372 57 K HA 0.083 4.400 4.320 -0.004 0.000 0.200 57 K C 0.475 176.894 176.600 -0.302 0.000 1.022 57 K CA 0.338 56.569 56.287 -0.094 0.000 1.125 57 K CB 1.012 33.443 32.500 -0.115 0.000 0.855 57 K HN 0.245 nan 8.250 nan 0.000 0.524 58 G N 2.348 110.832 108.800 -0.527 0.000 2.221 58 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.265 58 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.265 58 G C -0.407 174.151 174.900 -0.571 0.000 1.041 58 G CA 0.157 44.725 45.100 -0.887 0.000 0.807 58 G HN 0.377 nan 8.290 nan 0.000 0.502 59 Q N -1.095 118.303 119.800 -0.669 0.000 2.322 59 Q HA 0.657 4.995 4.340 -0.004 0.000 0.265 59 Q C -0.895 174.656 176.000 -0.748 0.000 0.985 59 Q CA -0.634 54.861 55.803 -0.513 0.000 0.849 59 Q CB 1.131 29.671 28.738 -0.331 0.000 1.274 59 Q HN 0.266 nan 8.270 nan 0.000 0.449 60 F N 3.687 123.555 119.950 -0.137 0.000 2.686 60 F HA 0.303 4.827 4.527 -0.004 0.000 0.365 60 F C -2.171 173.665 175.800 0.060 0.000 1.196 60 F CA -2.115 55.894 58.000 0.015 0.000 1.198 60 F CB 1.145 40.164 39.000 0.032 0.000 1.454 60 F HN 0.280 nan 8.300 nan 0.000 0.539 61 P HA 0.321 nan 4.420 nan 0.000 0.279 61 P C -0.369 176.862 177.300 -0.116 0.000 1.239 61 P CA -0.077 62.993 63.100 -0.049 0.000 0.789 61 P CB 2.189 33.842 31.700 -0.078 0.000 0.933 62 I N 4.933 125.308 120.570 -0.325 0.000 2.466 62 I HA 0.193 4.361 4.170 -0.004 0.000 0.279 62 I C -1.666 174.228 176.117 -0.371 0.000 1.033 62 I CA -2.473 58.510 61.300 -0.529 0.000 1.123 62 I CB 2.125 39.535 38.000 -0.983 0.000 1.237 62 I HN 0.118 nan 8.210 nan 0.000 0.460 63 P HA -0.137 nan 4.420 nan 0.000 0.216 63 P C 0.339 177.521 177.300 -0.196 0.000 1.150 63 P CA 1.139 64.131 63.100 -0.180 0.000 0.843 63 P CB 0.299 31.928 31.700 -0.119 0.000 0.787 64 S N -1.112 114.445 115.700 -0.239 0.000 2.673 64 S HA 0.334 4.802 4.470 -0.004 0.000 0.256 64 S C -0.615 173.811 174.600 -0.290 0.000 1.141 64 S CA -0.806 57.261 58.200 -0.222 0.000 1.109 64 S CB -0.366 62.747 63.200 -0.146 0.000 1.101 64 S HN -0.095 nan 8.310 nan 0.000 0.471 65 I N 5.230 125.584 120.570 -0.361 0.000 2.692 65 I HA 0.342 4.509 4.170 -0.004 0.000 0.284 65 I C 0.603 176.579 176.117 -0.236 0.000 1.159 65 I CA 0.721 61.787 61.300 -0.389 0.000 1.423 65 I CB 0.882 38.644 38.000 -0.398 0.000 1.380 65 I HN 0.758 nan 8.210 nan 0.000 0.580 66 T N 1.525 116.094 114.554 0.025 0.000 2.864 66 T HA 0.314 4.662 4.350 -0.004 0.000 0.289 66 T C 0.497 175.043 174.700 -0.256 0.000 1.082 66 T CA -0.711 61.204 62.100 -0.308 0.000 1.009 66 T CB 0.725 69.464 68.868 -0.215 0.000 1.234 66 T HN 0.693 nan 8.240 nan 0.000 0.526 67 W N 0.114 121.402 121.300 -0.021 0.000 2.331 67 W HA -0.014 4.643 4.660 -0.005 0.000 0.291 67 W C 2.385 178.876 176.519 -0.047 0.000 1.214 67 W CA 0.921 58.251 57.345 -0.026 0.000 1.228 67 W CB -0.272 29.178 29.460 -0.017 0.000 1.135 67 W HN 0.809 nan 8.180 nan 0.000 0.537 68 E N 0.067 120.296 120.200 0.047 0.000 2.204 68 E HA -0.212 4.135 4.350 -0.004 0.000 0.195 68 E C 1.745 178.271 176.600 -0.122 0.000 0.990 68 E CA 1.479 57.835 56.400 -0.073 0.000 0.821 68 E CB -0.597 28.989 29.700 -0.189 0.000 0.750 68 E HN 0.363 nan 8.360 nan 0.000 0.477 69 H N -0.071 118.992 119.070 -0.011 0.000 2.502 69 H HA 0.041 4.594 4.556 -0.004 0.000 0.283 69 H C 0.607 175.985 175.328 0.083 0.000 1.015 69 H CA 1.222 57.238 56.048 -0.053 0.000 1.298 69 H CB -0.751 28.794 29.762 -0.362 0.000 1.411 69 H HN 0.258 nan 8.280 nan 0.000 0.556 70 T N -0.466 114.172 114.554 0.141 0.000 2.906 70 T HA 0.407 4.755 4.350 -0.004 0.000 0.320 70 T C 0.894 175.549 174.700 -0.074 0.000 1.088 70 T CA 0.301 62.449 62.100 0.081 0.000 1.120 70 T CB 1.400 70.332 68.868 0.106 0.000 1.000 70 T HN 0.512 nan 8.240 nan 0.000 0.550 71 G N 0.937 109.546 108.800 -0.318 0.000 2.359 71 G HA2 0.327 4.285 3.960 -0.004 0.000 0.293 71 G HA3 0.327 4.285 3.960 -0.004 0.000 0.293 71 G C -1.456 173.144 174.900 -0.500 0.000 1.300 71 G CA -1.236 43.407 45.100 -0.761 0.000 0.888 71 G HN 0.832 nan 8.290 nan 0.000 0.541 72 R N -0.038 120.164 120.500 -0.497 0.000 2.255 72 R HA 0.654 4.992 4.340 -0.004 0.000 0.326 72 R C -1.107 174.998 176.300 -0.325 0.000 0.986 72 R CA -0.454 55.546 56.100 -0.167 0.000 0.847 72 R CB 0.531 30.803 30.300 -0.045 0.000 1.111 72 R HN 0.478 nan 8.270 nan 0.000 0.452 73 Y N 2.072 122.301 120.300 -0.120 0.000 2.549 73 Y HA 0.576 5.124 4.550 -0.004 0.000 0.339 73 Y C 0.295 176.024 175.900 -0.285 0.000 1.053 73 Y CA -0.763 57.206 58.100 -0.218 0.000 1.105 73 Y CB 1.925 40.287 38.460 -0.164 0.000 1.258 73 Y HN 0.351 nan 8.280 nan 0.000 0.478 74 R N 0.632 120.904 120.500 -0.380 0.000 2.707 74 R HA 0.766 5.104 4.340 -0.004 0.000 0.272 74 R C -1.690 174.365 176.300 -0.409 0.000 1.011 74 R CA -0.781 55.092 56.100 -0.378 0.000 0.893 74 R CB 1.990 32.023 30.300 -0.444 0.000 1.233 74 R HN 0.903 nan 8.270 nan 0.000 0.464 75 c N 0.002 118.545 118.600 -0.095 0.000 2.994 75 c HA 0.927 5.495 4.570 -0.004 0.000 0.304 75 c C -1.062 173.198 174.090 0.283 0.000 1.273 75 c CA -0.975 55.366 56.329 0.019 0.000 1.537 75 c CB 0.923 43.416 42.510 -0.029 0.000 2.001 75 c HN 0.948 nan 8.230 nan 0.000 0.471 76 Y N -0.859 119.568 120.300 0.211 0.000 2.744 76 Y HA 0.847 5.394 4.550 -0.004 0.000 0.330 76 Y C -1.191 174.862 175.900 0.255 0.000 1.263 76 Y CA -1.500 56.707 58.100 0.179 0.000 1.065 76 Y CB 0.741 39.249 38.460 0.080 0.000 1.306 76 Y HN 0.990 nan 8.280 nan 0.000 0.459 77 Y N -0.596 119.845 120.300 0.235 0.000 2.581 77 Y HA 0.931 5.479 4.550 -0.004 0.000 0.345 77 Y C 0.198 176.162 175.900 0.107 0.000 1.036 77 Y CA -1.211 56.888 58.100 -0.002 0.000 1.042 77 Y CB 1.569 39.886 38.460 -0.239 0.000 1.289 77 Y HN 1.520 nan 8.280 nan 0.000 0.471 78 G N 1.050 109.945 108.800 0.158 0.000 2.512 78 G HA2 0.374 4.332 3.960 -0.004 0.000 0.210 78 G HA3 0.374 4.332 3.960 -0.004 0.000 0.210 78 G C -0.686 174.297 174.900 0.138 0.000 1.295 78 G CA -0.277 44.891 45.100 0.112 0.000 0.934 78 G HN 1.980 nan 8.290 nan 0.000 0.554 79 S N -1.754 114.008 115.700 0.104 0.000 2.656 79 S HA 0.670 5.138 4.470 -0.004 0.000 0.273 79 S C 0.264 174.891 174.600 0.045 0.000 1.168 79 S CA 0.492 58.755 58.200 0.106 0.000 0.817 79 S CB 1.776 65.016 63.200 0.067 0.000 1.146 79 S HN 0.602 nan 8.310 nan 0.000 0.475 80 D N 1.598 122.013 120.400 0.024 0.000 2.097 80 D HA -0.034 4.604 4.640 -0.004 0.000 0.195 80 D C 1.812 178.108 176.300 -0.005 0.000 0.989 80 D CA 2.075 56.068 54.000 -0.012 0.000 0.827 80 D CB -0.843 39.944 40.800 -0.021 0.000 0.966 80 D HN 0.672 nan 8.370 nan 0.000 0.456 81 T N 0.670 115.227 114.554 0.005 0.000 2.652 81 T HA -0.109 4.239 4.350 -0.004 0.000 0.267 81 T C 1.933 176.637 174.700 0.006 0.000 1.039 81 T CA 1.745 63.847 62.100 0.004 0.000 1.153 81 T CB -0.225 68.647 68.868 0.007 0.000 0.863 81 T HN 0.213 nan 8.240 nan 0.000 0.428 82 A N 0.378 123.206 122.820 0.013 0.000 2.132 82 A HA 0.562 4.880 4.320 -0.004 0.000 0.213 82 A C 1.199 178.791 177.584 0.013 0.000 1.154 82 A CA 0.673 52.719 52.037 0.015 0.000 0.753 82 A CB -0.359 18.654 19.000 0.022 0.000 0.826 82 A HN 0.912 nan 8.150 nan 0.000 0.469 83 G N -0.434 108.370 108.800 0.005 0.000 2.906 83 G HA2 0.239 4.197 3.960 -0.004 0.000 0.686 83 G HA3 0.239 4.197 3.960 -0.004 0.000 0.686 83 G C -0.658 174.229 174.900 -0.021 0.000 1.170 83 G CA -0.433 44.662 45.100 -0.010 0.000 0.775 83 G HN 1.160 nan 8.290 nan 0.000 0.630 84 R N -0.170 120.292 120.500 -0.064 0.000 2.837 84 R HA 0.876 5.214 4.340 -0.004 0.000 0.271 84 R C 0.555 176.723 176.300 -0.221 0.000 0.993 84 R CA -0.347 55.688 56.100 -0.109 0.000 0.931 84 R CB 1.475 31.745 30.300 -0.051 0.000 1.206 84 R HN 1.326 nan 8.270 nan 0.000 0.474 85 S N 0.129 115.585 115.700 -0.406 0.000 2.645 85 S HA 0.209 4.677 4.470 -0.004 0.000 0.266 85 S C -0.119 174.358 174.600 -0.206 0.000 1.258 85 S CA -0.862 57.091 58.200 -0.412 0.000 0.990 85 S CB 0.732 63.425 63.200 -0.845 0.000 0.967 85 S HN 0.677 nan 8.310 nan 0.000 0.556 86 E N 0.717 120.851 120.200 -0.109 0.000 2.392 86 E HA 0.298 4.646 4.350 -0.004 0.000 0.256 86 E C -0.196 176.414 176.600 0.017 0.000 1.145 86 E CA -0.312 56.055 56.400 -0.055 0.000 0.929 86 E CB 0.412 30.110 29.700 -0.003 0.000 0.998 86 E HN 0.556 nan 8.360 nan 0.000 0.442 87 S N 1.027 116.758 115.700 0.051 0.000 2.580 87 S HA 0.101 4.569 4.470 -0.004 0.000 0.274 87 S C 0.112 174.794 174.600 0.136 0.000 1.329 87 S CA -0.716 57.584 58.200 0.167 0.000 1.036 87 S CB 0.847 64.176 63.200 0.215 0.000 0.919 87 S HN 0.565 nan 8.310 nan 0.000 0.515 88 S N 2.277 118.069 115.700 0.153 0.000 2.587 88 S HA 0.133 4.600 4.470 -0.004 0.000 0.260 88 S C -0.260 174.395 174.600 0.091 0.000 1.353 88 S CA -0.717 57.562 58.200 0.130 0.000 0.995 88 S CB 0.116 63.399 63.200 0.137 0.000 0.912 88 S HN 0.608 nan 8.310 nan 0.000 0.568 89 D N 2.645 123.100 120.400 0.092 0.000 2.400 89 D HA 0.271 4.909 4.640 -0.004 0.000 0.238 89 D C -1.958 174.382 176.300 0.066 0.000 1.157 89 D CA -0.871 53.175 54.000 0.077 0.000 0.889 89 D CB 0.145 40.993 40.800 0.080 0.000 1.199 89 D HN 0.447 nan 8.370 nan 0.000 0.436 90 P HA 0.170 nan 4.420 nan 0.000 0.275 90 P C -0.691 176.656 177.300 0.078 0.000 1.228 90 P CA -0.392 62.739 63.100 0.052 0.000 0.786 90 P CB 0.907 32.641 31.700 0.056 0.000 0.927 91 L N 2.301 123.577 121.223 0.088 0.000 2.325 91 L HA 0.356 4.693 4.340 -0.004 0.000 0.281 91 L C -0.004 176.958 176.870 0.153 0.000 1.004 91 L CA -0.527 54.376 54.840 0.105 0.000 0.823 91 L CB 1.246 43.350 42.059 0.075 0.000 1.236 91 L HN 0.290 nan 8.230 nan 0.000 0.415 92 E N 5.416 125.708 120.200 0.152 0.000 2.044 92 E HA 0.174 4.522 4.350 -0.004 0.000 0.282 92 E C -0.961 175.722 176.600 0.139 0.000 1.031 92 E CA -0.666 55.869 56.400 0.226 0.000 0.824 92 E CB 1.640 31.498 29.700 0.263 0.000 1.076 92 E HN 0.335 nan 8.360 nan 0.000 0.395 93 L N 5.041 126.357 121.223 0.154 0.000 2.278 93 L HA 0.197 4.535 4.340 -0.004 0.000 0.287 93 L C -0.923 175.944 176.870 -0.005 0.000 1.072 93 L CA -0.242 54.611 54.840 0.022 0.000 0.819 93 L CB 0.897 42.960 42.059 0.006 0.000 1.176 93 L HN 0.189 nan 8.230 nan 0.000 0.435 94 V N 5.631 125.427 119.914 -0.197 0.000 2.715 94 V HA 0.572 4.690 4.120 -0.004 0.000 0.310 94 V C -0.413 175.464 176.094 -0.363 0.000 1.054 94 V CA -0.783 61.282 62.300 -0.391 0.000 0.928 94 V CB 2.173 33.357 31.823 -1.064 0.000 1.007 94 V HN 0.454 nan 8.190 nan 0.000 0.437 95 V N 3.077 122.846 119.914 -0.243 0.000 2.459 95 V HA 0.642 4.759 4.120 -0.004 0.000 0.295 95 V C 0.291 176.376 176.094 -0.015 0.000 1.029 95 V CA -0.328 61.899 62.300 -0.123 0.000 0.874 95 V CB 2.140 33.933 31.823 -0.049 0.000 0.985 95 V HN 1.077 nan 8.190 nan 0.000 0.438 96 T N 0.299 114.867 114.554 0.022 0.000 2.950 96 T HA 0.740 5.088 4.350 -0.004 0.000 0.288 96 T C 0.711 175.553 174.700 0.235 0.000 1.035 96 T CA 0.081 62.299 62.100 0.197 0.000 1.028 96 T CB 1.757 70.795 68.868 0.284 0.000 1.109 96 T HN 1.801 nan 8.240 nan 0.000 0.514 97 G N -0.331 108.635 108.800 0.276 0.000 2.168 97 G HA2 -0.026 3.932 3.960 -0.004 0.000 0.197 97 G HA3 -0.026 3.932 3.960 -0.004 0.000 0.197 97 G C 0.876 175.912 174.900 0.227 0.000 0.997 97 G CA 0.140 45.377 45.100 0.228 0.000 0.658 97 G HN 1.358 nan 8.290 nan 0.000 0.513 98 A N -0.967 121.895 122.820 0.070 0.000 2.067 98 A HA 0.611 4.929 4.320 -0.004 0.000 0.217 98 A C 0.768 178.046 177.584 -0.511 0.000 1.156 98 A CA 1.346 53.133 52.037 -0.416 0.000 0.683 98 A CB -0.068 18.241 19.000 -1.153 0.000 0.808 98 A HN 0.934 nan 8.150 nan 0.000 0.455 99 Y N -1.296 119.112 120.300 0.181 0.000 2.638 99 Y HA 0.533 5.080 4.550 -0.005 0.000 0.339 99 Y C 0.319 176.309 175.900 0.150 0.000 1.084 99 Y CA -1.664 56.550 58.100 0.189 0.000 1.068 99 Y CB 0.834 39.466 38.460 0.287 0.000 1.294 99 Y HN 0.183 nan 8.280 nan 0.000 0.480 100 I N 0.531 121.305 120.570 0.340 0.000 2.872 100 I HA 0.124 4.292 4.170 -0.004 0.000 0.291 100 I C -0.083 176.126 176.117 0.154 0.000 1.216 100 I CA -0.637 60.789 61.300 0.210 0.000 1.424 100 I CB 0.407 38.523 38.000 0.195 0.000 1.351 100 I HN 0.619 nan 8.210 nan 0.000 0.592 101 K N 5.592 126.050 120.400 0.097 0.000 2.185 101 K HA 0.550 4.868 4.320 -0.004 0.000 0.271 101 K C -2.602 174.020 176.600 0.036 0.000 1.013 101 K CA -1.400 54.913 56.287 0.042 0.000 0.943 101 K CB 0.793 33.301 32.500 0.013 0.000 0.998 101 K HN 0.480 nan 8.250 nan 0.000 0.468 102 P HA 0.112 nan 4.420 nan 0.000 0.284 102 P C -0.894 176.422 177.300 0.026 0.000 1.292 102 P CA -0.510 62.624 63.100 0.056 0.000 0.800 102 P CB 0.963 32.728 31.700 0.108 0.000 1.188 103 T N -1.738 112.837 114.554 0.035 0.000 2.823 103 T HA 0.573 4.921 4.350 -0.004 0.000 0.279 103 T C -0.502 174.198 174.700 -0.000 0.000 0.998 103 T CA -0.775 61.330 62.100 0.009 0.000 0.994 103 T CB 0.955 69.830 68.868 0.011 0.000 0.960 103 T HN 0.269 nan 8.240 nan 0.000 0.448 104 L N 3.109 124.324 121.223 -0.014 0.000 2.313 104 L HA 0.772 5.110 4.340 -0.004 0.000 0.283 104 L C -0.226 176.633 176.870 -0.018 0.000 1.013 104 L CA 0.010 54.839 54.840 -0.018 0.000 0.816 104 L CB 1.683 43.727 42.059 -0.024 0.000 1.236 104 L HN 1.087 nan 8.230 nan 0.000 0.419 105 S N 3.565 119.252 115.700 -0.022 0.000 2.595 105 S HA 0.984 5.452 4.470 -0.004 0.000 0.281 105 S C -0.780 173.802 174.600 -0.031 0.000 1.117 105 S CA -0.420 57.767 58.200 -0.022 0.000 0.873 105 S CB 1.658 64.846 63.200 -0.020 0.000 1.108 105 S HN 1.014 nan 8.310 nan 0.000 0.477 106 A N 1.016 123.819 122.820 -0.029 0.000 2.330 106 A HA 0.816 5.134 4.320 -0.004 0.000 0.327 106 A C -0.955 176.608 177.584 -0.035 0.000 1.155 106 A CA -0.658 51.356 52.037 -0.039 0.000 0.803 106 A CB 1.115 20.094 19.000 -0.035 0.000 1.208 106 A HN 0.682 nan 8.150 nan 0.000 0.477 107 Q N 2.000 121.776 119.800 -0.040 0.000 2.337 107 Q HA 0.445 4.783 4.340 -0.004 0.000 0.270 107 Q C -2.029 173.947 176.000 -0.041 0.000 1.043 107 Q CA -1.822 53.959 55.803 -0.037 0.000 0.794 107 Q CB 2.391 31.108 28.738 -0.036 0.000 1.281 107 Q HN 0.499 nan 8.270 nan 0.000 0.446 108 P HA -0.094 nan 4.420 nan 0.000 0.221 108 P C -0.326 176.958 177.300 -0.026 0.000 1.150 108 P CA 0.864 63.947 63.100 -0.029 0.000 0.800 108 P CB 0.636 32.320 31.700 -0.027 0.000 0.787 109 S N -3.168 112.515 115.700 -0.028 0.000 2.643 109 S HA 0.385 4.853 4.470 -0.004 0.000 0.266 109 S C -2.856 171.733 174.600 -0.019 0.000 1.130 109 S CA -0.999 57.189 58.200 -0.020 0.000 0.817 109 S CB 1.131 64.322 63.200 -0.015 0.000 1.107 109 S HN -0.301 nan 8.310 nan 0.000 0.471 110 P HA 0.207 nan 4.420 nan 0.000 0.233 110 P C -0.348 176.962 177.300 0.016 0.000 1.167 110 P CA 0.478 63.585 63.100 0.012 0.000 0.770 110 P CB 0.021 31.735 31.700 0.023 0.000 0.837 111 V N 1.341 121.257 119.914 0.003 0.000 2.328 111 V HA 0.303 4.420 4.120 -0.004 0.000 0.278 111 V C 0.275 176.359 176.094 -0.017 0.000 1.021 111 V CA -0.676 61.625 62.300 0.003 0.000 0.838 111 V CB 1.307 33.135 31.823 0.008 0.000 0.999 111 V HN -0.144 nan 8.190 nan 0.000 0.447 112 V N 2.060 121.955 119.914 -0.032 0.000 3.141 112 V HA 0.696 4.814 4.120 -0.004 0.000 0.312 112 V C -0.313 175.749 176.094 -0.053 0.000 1.157 112 V CA -1.136 61.132 62.300 -0.053 0.000 1.041 112 V CB 2.343 34.113 31.823 -0.089 0.000 1.071 112 V HN 0.632 nan 8.190 nan 0.000 0.441 113 N N 1.226 119.895 118.700 -0.053 0.000 2.513 113 N HA 0.230 4.968 4.740 -0.004 0.000 0.274 113 N C 0.083 175.557 175.510 -0.060 0.000 1.189 113 N CA -0.079 52.946 53.050 -0.043 0.000 0.975 113 N CB 1.610 40.078 38.487 -0.032 0.000 1.157 113 N HN 0.912 nan 8.380 nan 0.000 0.465 114 S N 0.011 115.687 115.700 -0.040 0.000 2.552 114 S HA 0.236 4.703 4.470 -0.004 0.000 0.289 114 S C 1.339 175.913 174.600 -0.043 0.000 1.304 114 S CA 0.916 59.093 58.200 -0.038 0.000 1.063 114 S CB -0.257 62.941 63.200 -0.003 0.000 0.848 114 S HN 0.799 nan 8.310 nan 0.000 0.499 115 G N 3.058 111.823 108.800 -0.058 0.000 2.199 115 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.254 115 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.254 115 G C 0.519 175.379 174.900 -0.067 0.000 0.982 115 G CA 0.152 45.225 45.100 -0.045 0.000 0.632 115 G HN 1.286 nan 8.290 nan 0.000 0.529 116 G N -0.393 108.350 108.800 -0.095 0.000 2.537 116 G HA2 0.523 4.480 3.960 -0.004 0.000 0.273 116 G HA3 0.523 4.480 3.960 -0.004 0.000 0.273 116 G C -0.401 174.422 174.900 -0.129 0.000 1.189 116 G CA -0.215 44.828 45.100 -0.095 0.000 0.881 116 G HN 0.304 nan 8.290 nan 0.000 0.535 117 N N -1.453 117.188 118.700 -0.098 0.000 2.361 117 N HA 0.578 5.316 4.740 -0.004 0.000 0.302 117 N C -0.976 174.477 175.510 -0.095 0.000 1.074 117 N CA -0.437 52.554 53.050 -0.098 0.000 0.850 117 N CB 2.276 40.728 38.487 -0.058 0.000 1.228 117 N HN 0.343 nan 8.380 nan 0.000 0.491 118 V N 0.663 120.514 119.914 -0.105 0.000 2.876 118 V HA 0.582 4.700 4.120 -0.004 0.000 0.312 118 V C -0.751 175.298 176.094 -0.076 0.000 1.085 118 V CA -0.424 61.822 62.300 -0.091 0.000 0.945 118 V CB 2.199 33.956 31.823 -0.110 0.000 1.017 118 V HN 0.687 nan 8.190 nan 0.000 0.428 119 T N 7.285 121.803 114.554 -0.059 0.000 2.767 119 T HA 0.556 4.904 4.350 -0.004 0.000 0.288 119 T C -0.393 174.280 174.700 -0.044 0.000 0.963 119 T CA -0.117 61.958 62.100 -0.042 0.000 1.019 119 T CB 0.546 69.391 68.868 -0.038 0.000 0.923 119 T HN 0.494 nan 8.240 nan 0.000 0.468 120 L N 3.554 124.764 121.223 -0.022 0.000 2.307 120 L HA 0.521 4.859 4.340 -0.004 0.000 0.284 120 L C 0.195 177.104 176.870 0.065 0.000 1.023 120 L CA -0.719 54.104 54.840 -0.029 0.000 0.810 120 L CB 1.649 43.627 42.059 -0.136 0.000 1.231 120 L HN 0.527 nan 8.230 nan 0.000 0.423 121 Q N 2.491 122.301 119.800 0.016 0.000 2.331 121 Q HA 0.324 4.662 4.340 -0.004 0.000 0.267 121 Q C -1.486 174.509 176.000 -0.009 0.000 1.006 121 Q CA -0.513 55.290 55.803 0.001 0.000 0.818 121 Q CB 2.320 31.031 28.738 -0.045 0.000 1.276 121 Q HN 0.718 nan 8.270 nan 0.000 0.450 122 c N 4.171 122.756 118.600 -0.024 0.000 2.264 122 c HA 0.495 5.063 4.570 -0.004 0.000 0.324 122 c C -0.774 173.207 174.090 -0.181 0.000 1.267 122 c CA -0.332 55.971 56.329 -0.042 0.000 1.618 122 c CB 0.158 42.719 42.510 0.085 0.000 2.278 122 c HN 0.925 nan 8.230 nan 0.000 0.499 123 D N 3.314 123.686 120.400 -0.047 0.000 2.256 123 D HA 0.524 5.162 4.640 -0.004 0.000 0.246 123 D C -0.663 175.709 176.300 0.121 0.000 1.042 123 D CA 0.143 54.135 54.000 -0.014 0.000 0.841 123 D CB 1.819 42.611 40.800 -0.014 0.000 1.223 123 D HN 0.549 nan 8.370 nan 0.000 0.470 124 S N 2.086 117.917 115.700 0.218 0.000 2.532 124 S HA 0.212 4.679 4.470 -0.004 0.000 0.301 124 S C 0.716 175.437 174.600 0.201 0.000 1.083 124 S CA -0.475 57.891 58.200 0.275 0.000 1.025 124 S CB 1.530 65.013 63.200 0.472 0.000 1.056 124 S HN 0.531 nan 8.310 nan 0.000 0.494 125 Q N 1.048 120.951 119.800 0.172 0.000 2.291 125 Q HA 0.042 4.380 4.340 -0.004 0.000 0.205 125 Q C 0.668 176.732 176.000 0.107 0.000 0.970 125 Q CA 0.856 56.729 55.803 0.117 0.000 0.876 125 Q CB -0.036 28.762 28.738 0.100 0.000 0.935 125 Q HN 0.625 nan 8.270 nan 0.000 0.455 126 V N -4.744 115.261 119.914 0.151 0.000 3.141 126 V HA 0.826 4.944 4.120 -0.004 0.000 0.312 126 V C -0.820 175.301 176.094 0.045 0.000 1.157 126 V CA -1.363 60.963 62.300 0.044 0.000 1.041 126 V CB 1.430 33.220 31.823 -0.055 0.000 1.071 126 V HN -0.061 nan 8.190 nan 0.000 0.441 127 A N 1.353 124.108 122.820 -0.109 0.000 2.440 127 A HA 0.779 5.097 4.320 -0.004 0.000 0.251 127 A C -0.878 176.467 177.584 -0.398 0.000 1.089 127 A CA 0.133 52.104 52.037 -0.110 0.000 0.779 127 A CB -0.434 18.497 19.000 -0.114 0.000 1.022 127 A HN 0.862 nan 8.150 nan 0.000 0.492 128 F N 0.014 119.882 119.950 -0.138 0.000 2.601 128 F HA 0.328 4.853 4.527 -0.003 0.000 0.309 128 F C 0.388 176.019 175.800 -0.281 0.000 1.089 128 F CA -0.488 57.304 58.000 -0.346 0.000 0.940 128 F CB 2.421 41.019 39.000 -0.670 0.000 1.273 128 F HN 0.693 nan 8.300 nan 0.000 0.450 129 D N -0.577 119.726 120.400 -0.161 0.000 2.349 129 D HA 0.359 4.996 4.640 -0.004 0.000 0.214 129 D C 0.359 176.494 176.300 -0.274 0.000 1.063 129 D CA 0.060 53.972 54.000 -0.146 0.000 0.847 129 D CB 0.543 41.268 40.800 -0.126 0.000 0.933 129 D HN 0.625 nan 8.370 nan 0.000 0.513 130 G N -0.917 107.513 108.800 -0.616 0.000 2.733 130 G HA2 0.543 4.501 3.960 -0.004 0.000 0.297 130 G HA3 0.543 4.501 3.960 -0.004 0.000 0.297 130 G C -1.721 172.638 174.900 -0.901 0.000 1.422 130 G CA -0.912 43.642 45.100 -0.910 0.000 0.942 130 G HN 0.030 nan 8.290 nan 0.000 0.510 131 F N 0.489 120.364 119.950 -0.126 0.000 2.599 131 F HA 0.685 5.211 4.527 -0.002 0.000 0.311 131 F C -0.263 175.701 175.800 0.273 0.000 1.076 131 F CA -1.042 57.017 58.000 0.098 0.000 0.937 131 F CB 2.488 41.593 39.000 0.176 0.000 1.282 131 F HN 0.144 nan 8.300 nan 0.000 0.460 132 I N 3.203 123.923 120.570 0.250 0.000 2.545 132 I HA 0.413 4.581 4.170 -0.004 0.000 0.292 132 I C -1.336 174.700 176.117 -0.134 0.000 1.040 132 I CA -0.794 60.487 61.300 -0.031 0.000 1.068 132 I CB 1.875 39.476 38.000 -0.664 0.000 1.251 132 I HN 0.375 nan 8.210 nan 0.000 0.424 133 L N 6.484 127.506 121.223 -0.336 0.000 2.319 133 L HA 0.580 4.918 4.340 -0.004 0.000 0.281 133 L C -0.921 175.918 176.870 -0.051 0.000 1.005 133 L CA 0.055 54.626 54.840 -0.449 0.000 0.828 133 L CB 1.186 42.546 42.059 -1.165 0.000 1.227 133 L HN 0.642 nan 8.230 nan 0.000 0.415 134 c N 4.118 122.791 118.600 0.122 0.000 2.382 134 c HA 0.491 5.059 4.570 -0.004 0.000 0.327 134 c C -0.004 174.179 174.090 0.155 0.000 1.250 134 c CA -1.005 55.433 56.329 0.180 0.000 1.707 134 c CB 1.305 43.981 42.510 0.276 0.000 2.272 134 c HN 0.799 nan 8.230 nan 0.000 0.506 135 K N 2.879 123.294 120.400 0.024 0.000 2.262 135 K HA 0.272 4.589 4.320 -0.004 0.000 0.282 135 K C 0.247 176.750 176.600 -0.163 0.000 1.066 135 K CA -0.080 56.026 56.287 -0.302 0.000 0.901 135 K CB 0.520 32.824 32.500 -0.326 0.000 1.089 135 K HN 0.669 nan 8.250 nan 0.000 0.476 144 c N 1.978 120.652 118.600 0.122 0.000 2.848 144 c HA 0.957 5.525 4.570 -0.004 0.000 0.317 144 c C -0.597 173.565 174.090 0.120 0.000 1.260 144 c CA -0.757 55.648 56.329 0.127 0.000 1.656 144 c CB 1.646 44.260 42.510 0.173 0.000 2.174 144 c HN 0.574 nan 8.230 nan 0.000 0.479 145 L N -0.105 121.183 121.223 0.108 0.000 2.466 145 L HA 0.685 5.023 4.340 -0.004 0.000 0.258 145 L C -1.247 175.759 176.870 0.226 0.000 0.973 145 L CA -0.628 54.309 54.840 0.162 0.000 0.826 145 L CB 1.389 43.571 42.059 0.205 0.000 1.372 145 L HN 0.525 nan 8.230 nan 0.000 0.409 146 N N 0.801 119.636 118.700 0.227 0.000 2.530 146 N HA 0.436 5.173 4.740 -0.004 0.000 0.277 146 N C 0.121 175.826 175.510 0.325 0.000 1.168 146 N CA -0.186 53.034 53.050 0.283 0.000 0.979 146 N CB 1.365 39.981 38.487 0.214 0.000 1.141 146 N HN 0.906 nan 8.380 nan 0.000 0.459 155 S N 1.442 117.222 115.700 0.133 0.000 2.843 155 S HA 0.559 5.027 4.470 -0.004 0.000 0.249 155 S C -0.054 174.617 174.600 0.119 0.000 1.047 155 S CA -0.478 57.874 58.200 0.254 0.000 1.042 155 S CB 0.045 63.344 63.200 0.164 0.000 0.936 155 S HN 0.873 nan 8.310 nan 0.000 0.531 156 R N -0.634 119.761 120.500 -0.176 0.000 2.634 156 R HA 0.784 5.121 4.340 -0.004 0.000 0.263 156 R C -1.922 173.950 176.300 -0.714 0.000 1.060 156 R CA -0.791 54.992 56.100 -0.528 0.000 0.898 156 R CB 0.702 30.860 30.300 -0.237 0.000 1.253 156 R HN 0.216 nan 8.270 nan 0.000 0.461 157 A N 3.485 125.783 122.820 -0.870 0.000 2.435 157 A HA 0.718 5.036 4.320 -0.004 0.000 0.304 157 A C -1.052 176.277 177.584 -0.424 0.000 1.064 157 A CA -0.949 50.707 52.037 -0.636 0.000 0.727 157 A CB 1.594 20.191 19.000 -0.670 0.000 1.284 157 A HN 0.544 nan 8.150 nan 0.000 0.415 158 I N 1.724 122.012 120.570 -0.471 0.000 2.406 158 I HA 0.475 4.643 4.170 -0.004 0.000 0.290 158 I C -1.289 174.565 176.117 -0.439 0.000 0.999 158 I CA -0.367 60.754 61.300 -0.299 0.000 1.124 158 I CB 0.822 38.705 38.000 -0.195 0.000 1.289 158 I HN 0.502 nan 8.210 nan 0.000 0.441 159 F N 3.134 123.032 119.950 -0.087 0.000 2.508 159 F HA 0.450 4.974 4.527 -0.006 0.000 0.325 159 F C 0.655 176.411 175.800 -0.073 0.000 1.090 159 F CA -0.831 57.132 58.000 -0.062 0.000 0.945 159 F CB 1.950 40.916 39.000 -0.056 0.000 1.156 159 F HN 0.307 nan 8.300 nan 0.000 0.463 160 S N 2.528 118.304 115.700 0.126 0.000 2.437 160 S HA 0.808 5.276 4.470 -0.004 0.000 0.305 160 S C -1.041 173.597 174.600 0.064 0.000 1.109 160 S CA -0.530 57.701 58.200 0.052 0.000 1.099 160 S CB 0.679 63.894 63.200 0.025 0.000 1.004 160 S HN 0.675 nan 8.310 nan 0.000 0.475 161 V N 1.798 121.717 119.914 0.010 0.000 2.962 161 V HA 1.085 5.202 4.120 -0.004 0.000 0.313 161 V C 0.258 176.337 176.094 -0.025 0.000 1.099 161 V CA 0.109 62.431 62.300 0.038 0.000 0.971 161 V CB 0.870 32.697 31.823 0.008 0.000 1.028 161 V HN 1.519 nan 8.190 nan 0.000 0.430 162 G N 2.663 111.470 108.800 0.012 0.000 2.353 162 G HA2 0.296 4.254 3.960 -0.004 0.000 0.424 162 G HA3 0.296 4.254 3.960 -0.004 0.000 0.424 162 G C -3.421 171.493 174.900 0.023 0.000 1.320 162 G CA -0.409 44.634 45.100 -0.096 0.000 0.995 162 G HN 0.917 nan 8.290 nan 0.000 0.580 163 P HA 0.441 nan 4.420 nan 0.000 0.271 163 P C 0.557 177.755 177.300 -0.170 0.000 1.220 163 P CA -0.327 62.733 63.100 -0.068 0.000 0.768 163 P CB 1.129 32.824 31.700 -0.008 0.000 0.848 164 V N 0.807 120.470 119.914 -0.418 0.000 2.953 164 V HA 0.774 4.892 4.120 -0.004 0.000 0.304 164 V C 0.009 175.954 176.094 -0.248 0.000 1.073 164 V CA -0.421 61.371 62.300 -0.845 0.000 1.064 164 V CB 1.269 32.440 31.823 -1.088 0.000 1.047 164 V HN 0.710 nan 8.190 nan 0.000 0.478 165 S N 1.330 117.068 115.700 0.063 0.000 2.556 165 S HA 0.643 5.111 4.470 -0.004 0.000 0.271 165 S C -2.532 172.264 174.600 0.327 0.000 1.135 165 S CA -1.153 57.172 58.200 0.209 0.000 0.858 165 S CB 1.821 65.169 63.200 0.247 0.000 1.114 165 S HN 0.507 nan 8.310 nan 0.000 0.468 166 P HA 0.009 nan 4.420 nan 0.000 0.225 166 P C 1.349 178.732 177.300 0.138 0.000 1.156 166 P CA 0.981 64.176 63.100 0.159 0.000 0.787 166 P CB -0.084 31.669 31.700 0.089 0.000 0.802 167 S N -1.644 114.131 115.700 0.125 0.000 2.555 167 S HA 0.054 4.522 4.470 -0.004 0.000 0.230 167 S C 0.842 175.447 174.600 0.009 0.000 0.978 167 S CA 0.146 58.381 58.200 0.058 0.000 0.934 167 S CB -0.481 62.747 63.200 0.048 0.000 0.766 167 S HN 0.078 nan 8.310 nan 0.000 0.533 168 R N 0.074 120.598 120.500 0.039 0.000 2.837 168 R HA 0.574 4.912 4.340 -0.004 0.000 0.271 168 R C -0.999 175.131 176.300 -0.282 0.000 0.993 168 R CA -0.969 55.009 56.100 -0.203 0.000 0.931 168 R CB 1.332 31.394 30.300 -0.397 0.000 1.206 168 R HN 0.099 nan 8.270 nan 0.000 0.474 169 R N 0.892 121.085 120.500 -0.511 0.000 2.297 169 R HA 0.237 4.575 4.340 -0.004 0.000 0.308 169 R C -1.224 174.670 176.300 -0.677 0.000 1.029 169 R CA -0.228 55.563 56.100 -0.515 0.000 0.929 169 R CB 0.675 30.504 30.300 -0.786 0.000 1.046 169 R HN 0.527 nan 8.270 nan 0.000 0.461 170 W N 5.944 127.188 121.300 -0.094 0.000 2.406 170 W HA 0.324 4.981 4.660 -0.005 0.000 0.308 170 W C -1.183 175.511 176.519 0.292 0.000 0.965 170 W CA -0.456 56.923 57.345 0.057 0.000 1.589 170 W CB 0.626 30.225 29.460 0.231 0.000 1.417 170 W HN 0.327 nan 8.180 nan 0.000 0.415 171 W N 2.647 123.872 121.300 -0.125 0.000 2.573 171 W HA 0.521 5.182 4.660 0.002 0.000 0.326 171 W C -0.714 175.629 176.519 -0.294 0.000 1.049 171 W CA -2.040 55.262 57.345 -0.073 0.000 1.220 171 W CB 0.468 29.885 29.460 -0.072 0.000 1.373 171 W HN 0.115 nan 8.180 nan 0.000 0.507 172 Y N 1.258 121.700 120.300 0.236 0.000 2.609 172 Y HA 0.717 5.263 4.550 -0.006 0.000 0.342 172 Y C 0.212 176.138 175.900 0.045 0.000 1.058 172 Y CA -1.463 56.712 58.100 0.124 0.000 1.055 172 Y CB 2.231 40.740 38.460 0.082 0.000 1.292 172 Y HN 0.197 nan 8.280 nan 0.000 0.476 173 R N 0.668 121.283 120.500 0.190 0.000 2.668 173 R HA 0.744 5.082 4.340 -0.004 0.000 0.272 173 R C -1.676 174.614 176.300 -0.017 0.000 1.019 173 R CA -0.759 55.356 56.100 0.026 0.000 0.894 173 R CB 1.918 32.209 30.300 -0.015 0.000 1.228 173 R HN 0.892 nan 8.270 nan 0.000 0.460 174 c N -0.210 118.299 118.600 -0.150 0.000 2.848 174 c HA 0.847 5.415 4.570 -0.004 0.000 0.317 174 c C -1.069 172.878 174.090 -0.239 0.000 1.260 174 c CA -0.921 55.347 56.329 -0.100 0.000 1.656 174 c CB 0.723 43.199 42.510 -0.058 0.000 2.174 174 c HN 0.780 nan 8.230 nan 0.000 0.479 175 Y N 0.070 120.337 120.300 -0.055 0.000 2.605 175 Y HA 0.749 5.299 4.550 0.001 0.000 0.343 175 Y C 0.387 176.181 175.900 -0.177 0.000 1.036 175 Y CA -0.319 57.726 58.100 -0.091 0.000 1.065 175 Y CB 1.940 40.300 38.460 -0.168 0.000 1.288 175 Y HN 1.131 nan 8.280 nan 0.000 0.481 176 A N 1.438 124.140 122.820 -0.197 0.000 2.355 176 A HA 0.873 5.191 4.320 -0.004 0.000 0.324 176 A C -1.788 175.495 177.584 -0.503 0.000 1.117 176 A CA -0.609 50.929 52.037 -0.832 0.000 0.785 176 A CB 0.848 18.917 19.000 -1.552 0.000 1.254 176 A HN 0.800 nan 8.150 nan 0.000 0.453 177 Y N -0.476 119.495 120.300 -0.548 0.000 2.670 177 Y HA 0.704 5.251 4.550 -0.005 0.000 0.334 177 Y C -1.347 174.578 175.900 0.042 0.000 1.185 177 Y CA -1.336 56.725 58.100 -0.064 0.000 1.053 177 Y CB 1.256 39.737 38.460 0.036 0.000 1.298 177 Y HN 0.504 nan 8.280 nan 0.000 0.459 178 D N 1.161 121.723 120.400 0.269 0.000 2.303 178 D HA 0.166 4.804 4.640 -0.004 0.000 0.236 178 D C 0.779 177.233 176.300 0.257 0.000 1.068 178 D CA 0.266 54.325 54.000 0.099 0.000 0.830 178 D CB 2.099 42.944 40.800 0.074 0.000 1.109 178 D HN 0.788 nan 8.370 nan 0.000 0.496 179 S N 3.213 118.981 115.700 0.114 0.000 2.465 179 S HA -0.211 4.257 4.470 -0.004 0.000 0.241 179 S C 1.392 176.106 174.600 0.191 0.000 1.000 179 S CA 0.645 58.984 58.200 0.230 0.000 0.964 179 S CB -0.131 63.136 63.200 0.112 0.000 0.763 179 S HN 0.603 nan 8.310 nan 0.000 0.512 180 N N 1.121 119.907 118.700 0.143 0.000 2.457 180 N HA -0.017 4.720 4.740 -0.004 0.000 0.180 180 N C -0.068 175.536 175.510 0.156 0.000 1.050 180 N CA 0.774 53.896 53.050 0.120 0.000 0.906 180 N CB 0.117 38.649 38.487 0.076 0.000 0.968 180 N HN 0.423 nan 8.380 nan 0.000 0.445 181 S N 0.572 116.401 115.700 0.216 0.000 2.564 181 S HA 0.292 4.760 4.470 -0.004 0.000 0.141 181 S C -2.156 172.624 174.600 0.300 0.000 1.474 181 S CA -0.931 57.412 58.200 0.238 0.000 1.236 181 S CB 0.903 64.220 63.200 0.195 0.000 1.481 181 S HN 0.104 nan 8.310 nan 0.000 0.397 182 P HA -0.096 nan 4.420 nan 0.000 0.223 182 P C 0.410 177.625 177.300 -0.141 0.000 1.144 182 P CA 0.943 64.044 63.100 0.002 0.000 0.783 182 P CB -0.174 31.435 31.700 -0.151 0.000 0.771 183 Y N 0.123 120.477 120.300 0.091 0.000 2.468 183 Y HA 0.139 4.687 4.550 -0.003 0.000 0.268 183 Y C 0.865 176.697 175.900 -0.114 0.000 1.177 183 Y CA -0.115 57.958 58.100 -0.045 0.000 1.265 183 Y CB -0.009 38.434 38.460 -0.029 0.000 1.103 183 Y HN -0.048 nan 8.280 nan 0.000 0.522 184 E N -0.009 120.316 120.200 0.209 0.000 2.155 184 E HA 0.160 4.508 4.350 -0.004 0.000 0.264 184 E C -1.101 175.763 176.600 0.439 0.000 0.886 184 E CA -0.408 56.120 56.400 0.213 0.000 0.752 184 E CB 1.182 30.952 29.700 0.117 0.000 1.133 184 E HN 0.082 nan 8.360 nan 0.000 0.414 185 W N 1.089 122.464 121.300 0.124 0.000 2.671 185 W HA 0.351 5.010 4.660 -0.003 0.000 0.360 185 W C 1.073 177.717 176.519 0.209 0.000 1.128 185 W CA -1.275 56.180 57.345 0.183 0.000 1.184 185 W CB 0.495 29.959 29.460 0.005 0.000 1.415 185 W HN 0.381 nan 8.180 nan 0.000 0.604 186 S N 0.272 116.324 115.700 0.587 0.000 2.640 186 S HA 0.516 4.984 4.470 -0.004 0.000 0.262 186 S C 0.112 174.954 174.600 0.403 0.000 1.232 186 S CA -0.663 57.784 58.200 0.413 0.000 0.988 186 S CB 0.135 63.480 63.200 0.241 0.000 1.034 186 S HN 0.333 nan 8.310 nan 0.000 0.569 187 L N 2.253 123.624 121.223 0.246 0.000 2.467 187 L HA 0.313 4.651 4.340 -0.004 0.000 0.270 187 L C -1.778 175.130 176.870 0.063 0.000 1.205 187 L CA -1.763 53.187 54.840 0.184 0.000 0.828 187 L CB 0.127 42.253 42.059 0.113 0.000 1.101 187 L HN 0.562 nan 8.230 nan 0.000 0.479 188 P HA 0.081 nan 4.420 nan 0.000 0.274 188 P C -0.717 176.408 177.300 -0.291 0.000 1.231 188 P CA -0.517 62.264 63.100 -0.531 0.000 0.790 188 P CB 1.180 32.668 31.700 -0.354 0.000 0.951 189 S N 1.353 116.854 115.700 -0.331 0.000 2.608 189 S HA 0.137 4.605 4.470 -0.004 0.000 0.261 189 S C 0.192 174.722 174.600 -0.117 0.000 1.314 189 S CA -0.522 57.585 58.200 -0.155 0.000 0.992 189 S CB -0.098 63.029 63.200 -0.121 0.000 0.935 189 S HN 0.361 nan 8.310 nan 0.000 0.564 190 D N 0.460 120.817 120.400 -0.071 0.000 2.400 190 D HA 0.156 4.794 4.640 -0.004 0.000 0.238 190 D C 0.081 176.341 176.300 -0.067 0.000 1.157 190 D CA -0.206 53.756 54.000 -0.063 0.000 0.889 190 D CB 0.214 40.984 40.800 -0.050 0.000 1.199 190 D HN 0.491 nan 8.370 nan 0.000 0.436 191 L N 2.253 123.426 121.223 -0.084 0.000 2.455 191 L HA 0.133 4.471 4.340 -0.004 0.000 0.272 191 L C -0.813 176.002 176.870 -0.091 0.000 1.174 191 L CA -0.065 54.718 54.840 -0.095 0.000 0.869 191 L CB 0.360 42.306 42.059 -0.188 0.000 1.130 191 L HN 0.228 nan 8.230 nan 0.000 0.474 192 L N 5.504 126.721 121.223 -0.010 0.000 2.305 192 L HA 0.479 4.817 4.340 -0.004 0.000 0.284 192 L C -0.527 176.399 176.870 0.095 0.000 1.013 192 L CA -0.036 54.823 54.840 0.031 0.000 0.819 192 L CB 1.364 43.469 42.059 0.076 0.000 1.227 192 L HN 0.777 nan 8.230 nan 0.000 0.417 193 E N 5.353 125.573 120.200 0.034 0.000 2.151 193 E HA 0.408 4.756 4.350 -0.004 0.000 0.275 193 E C -1.419 175.324 176.600 0.238 0.000 0.936 193 E CA -0.651 55.842 56.400 0.154 0.000 0.777 193 E CB 1.032 30.712 29.700 -0.035 0.000 1.108 193 E HN 0.705 nan 8.360 nan 0.000 0.401 194 L N 4.828 126.274 121.223 0.371 0.000 2.312 194 L HA 0.293 4.631 4.340 -0.004 0.000 0.281 194 L C -0.687 176.323 176.870 0.234 0.000 1.070 194 L CA -0.923 54.068 54.840 0.252 0.000 0.805 194 L CB 0.693 42.902 42.059 0.249 0.000 1.174 194 L HN 0.503 nan 8.230 nan 0.000 0.434 195 L N 4.651 125.953 121.223 0.133 0.000 2.276 195 L HA 0.360 4.697 4.340 -0.004 0.000 0.286 195 L C -0.164 176.744 176.870 0.063 0.000 1.024 195 L CA -0.169 54.741 54.840 0.118 0.000 0.826 195 L CB 1.441 43.552 42.059 0.087 0.000 1.211 195 L HN 0.196 nan 8.230 nan 0.000 0.422 196 V N 4.329 124.286 119.914 0.072 0.000 2.364 196 V HA 0.216 4.334 4.120 -0.004 0.000 0.272 196 V C 0.197 176.310 176.094 0.031 0.000 1.036 196 V CA -0.702 61.608 62.300 0.017 0.000 0.880 196 V CB 1.395 33.222 31.823 0.007 0.000 0.991 196 V HN 0.494 nan 8.190 nan 0.000 0.460 197 L N 6.340 127.569 121.223 0.011 0.000 2.600 197 L HA 0.612 4.950 4.340 -0.004 0.000 0.278 197 L C 0.576 177.457 176.870 0.018 0.000 1.139 197 L CA 1.148 55.997 54.840 0.015 0.000 0.933 197 L CB -0.630 41.432 42.059 0.005 0.000 1.266 197 L HN 0.846 nan 8.230 nan 0.000 0.471 198 G N 0.000 108.817 108.800 0.029 0.000 5.446 198 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 198 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 198 G CA 0.000 45.118 45.100 0.030 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925