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 1bwr_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENPASKPTPV QDVQGDGRWM SLHHRFVADS KDKEPEVVFI GDSLVQLMHQ DATA SEQUENCE CEIWRELFSP LHALNFGIGG DSTQHVLWRL ENGELEHIRP KIVVVWVGSN DATA SEQUENCE NHGHTAEQVT GGIKAIVQLV NERQPQARVV VLGLLPRGQH PNPLREKNRR DATA SEQUENCE VNELVRAALA GHPRAHFLDA DPGFVHSDGT ISHHDMYDYL HLSRLGYTPV DATA SEQUENCE CRALHSLLLR LL 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.567 176.600 -0.055 0.000 1.382 5 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 5 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 6 N N 4.841 123.501 118.700 -0.068 0.000 2.440 6 N HA 0.031 4.771 4.740 0.000 0.000 0.265 6 N C -1.271 174.150 175.510 -0.148 0.000 1.239 6 N CA -1.223 51.755 53.050 -0.120 0.000 0.909 6 N CB 0.890 39.318 38.487 -0.098 0.000 1.066 6 N HN 0.174 nan 8.380 nan 0.000 0.474 7 P HA -0.169 nan 4.420 nan 0.000 0.218 7 P C 0.806 177.984 177.300 -0.204 0.000 1.148 7 P CA 1.030 64.008 63.100 -0.203 0.000 0.822 7 P CB 0.052 31.629 31.700 -0.205 0.000 0.784 8 A N 0.722 123.334 122.820 -0.345 0.000 2.019 8 A HA -0.118 4.202 4.320 0.000 0.000 0.219 8 A C 2.072 179.630 177.584 -0.045 0.000 1.164 8 A CA 2.135 54.096 52.037 -0.126 0.000 0.644 8 A CB -1.106 17.828 19.000 -0.109 0.000 0.805 8 A HN 0.422 nan 8.150 nan 0.000 0.449 9 S N -1.825 113.843 115.700 -0.054 0.000 2.629 9 S HA 0.258 4.728 4.470 0.000 0.000 0.236 9 S C 0.292 174.895 174.600 0.005 0.000 1.010 9 S CA -0.260 57.934 58.200 -0.009 0.000 0.981 9 S CB -0.114 63.081 63.200 -0.008 0.000 0.919 9 S HN 0.478 nan 8.310 nan 0.000 0.514 10 K N 3.751 124.146 120.400 -0.008 0.000 2.263 10 K HA 0.300 4.620 4.320 0.000 0.000 0.282 10 K C -2.758 173.876 176.600 0.057 0.000 1.089 10 K CA -2.203 54.096 56.287 0.020 0.000 0.907 10 K CB 0.553 33.053 32.500 0.000 0.000 1.148 10 K HN 0.041 nan 8.250 nan 0.000 0.470 11 P HA -0.042 nan 4.420 nan 0.000 0.262 11 P C -0.774 176.688 177.300 0.271 0.000 1.199 11 P CA 0.196 63.428 63.100 0.220 0.000 0.763 11 P CB 0.949 32.784 31.700 0.225 0.000 0.790 12 T N 3.816 118.503 114.554 0.222 0.000 2.982 12 T HA 0.504 4.854 4.350 0.000 0.000 0.321 12 T C -3.096 171.430 174.700 -0.289 0.000 1.229 12 T CA -2.111 59.977 62.100 -0.021 0.000 1.044 12 T CB 1.765 70.608 68.868 -0.042 0.000 1.184 12 T HN 0.106 nan 8.240 nan 0.000 0.477 13 P HA 0.361 nan 4.420 nan 0.000 0.276 13 P C -0.495 176.132 177.300 -1.122 0.000 1.244 13 P CA -0.391 61.920 63.100 -1.315 0.000 0.801 13 P CB 0.684 31.318 31.700 -1.777 0.000 1.006 14 V N 2.942 121.660 119.914 -1.993 0.000 2.470 14 V HA 0.028 4.148 4.120 0.000 0.000 0.276 14 V C 1.063 176.573 176.094 -0.974 0.000 1.040 14 V CA 0.084 61.468 62.300 -1.527 0.000 1.008 14 V CB 0.044 30.673 31.823 -1.990 0.000 0.990 14 V HN 0.578 nan 8.190 nan 0.000 0.477 15 Q N 3.799 123.252 119.800 -0.577 0.000 2.314 15 Q HA 0.058 4.398 4.340 0.000 0.000 0.258 15 Q C -0.277 175.556 176.000 -0.280 0.000 0.954 15 Q CA -0.594 54.992 55.803 -0.362 0.000 0.890 15 Q CB 0.917 29.505 28.738 -0.251 0.000 1.210 15 Q HN 0.745 nan 8.270 nan 0.000 0.410 16 D N 3.931 124.216 120.400 -0.192 0.000 2.367 16 D HA 0.045 4.685 4.640 0.000 0.000 0.255 16 D C 0.489 176.733 176.300 -0.093 0.000 1.300 16 D CA -0.139 53.790 54.000 -0.118 0.000 0.959 16 D CB 0.523 41.285 40.800 -0.064 0.000 1.064 16 D HN 0.423 nan 8.370 nan 0.000 0.509 17 V N 0.996 120.854 119.914 -0.092 0.000 3.342 17 V HA 0.207 4.327 4.120 0.000 0.000 0.322 17 V C 1.052 177.115 176.094 -0.051 0.000 1.370 17 V CA 0.194 62.453 62.300 -0.069 0.000 1.170 17 V CB -0.147 31.632 31.823 -0.073 0.000 1.101 17 V HN 0.377 nan 8.190 nan 0.000 0.442 18 Q N 1.059 120.832 119.800 -0.044 0.000 2.532 18 Q HA 0.477 4.817 4.340 0.000 0.000 0.247 18 Q C 1.747 177.733 176.000 -0.023 0.000 0.872 18 Q CA 0.830 56.614 55.803 -0.031 0.000 0.963 18 Q CB 1.097 29.819 28.738 -0.027 0.000 1.159 18 Q HN 0.741 nan 8.270 nan 0.000 0.598 19 G N 1.821 110.609 108.800 -0.021 0.000 2.421 19 G HA2 -0.191 3.769 3.960 0.000 0.000 0.188 19 G HA3 -0.191 3.769 3.960 0.000 0.000 0.188 19 G C 0.271 175.167 174.900 -0.007 0.000 1.001 19 G CA 0.326 45.418 45.100 -0.014 0.000 0.693 19 G HN 0.390 nan 8.290 nan 0.000 0.479 20 D N 0.812 121.208 120.400 -0.006 0.000 2.340 20 D HA 0.394 5.034 4.640 0.000 0.000 0.217 20 D C 1.728 178.031 176.300 0.005 0.000 1.081 20 D CA 0.597 54.596 54.000 -0.001 0.000 0.842 20 D CB -0.476 40.322 40.800 -0.003 0.000 0.934 20 D HN 1.452 nan 8.370 nan 0.000 0.511 21 G N 1.148 109.954 108.800 0.010 0.000 2.321 21 G HA2 -0.434 3.526 3.960 0.000 0.000 0.287 21 G HA3 -0.434 3.526 3.960 0.000 0.000 0.287 21 G C 1.070 175.987 174.900 0.028 0.000 1.018 21 G CA 0.648 45.763 45.100 0.024 0.000 0.855 21 G HN 0.429 nan 8.290 nan 0.000 0.507 22 R N -1.906 118.612 120.500 0.029 0.000 2.073 22 R HA -0.014 4.326 4.340 0.000 0.000 0.229 22 R C 2.270 178.574 176.300 0.005 0.000 1.120 22 R CA 1.531 57.634 56.100 0.006 0.000 0.967 22 R CB -0.212 30.096 30.300 0.013 0.000 0.862 22 R HN 0.594 nan 8.270 nan 0.000 0.436 23 W N 1.247 122.474 121.300 -0.122 0.000 2.333 23 W HA -0.247 4.413 4.660 0.000 0.000 0.316 23 W C 2.152 178.570 176.519 -0.168 0.000 1.215 23 W CA 1.515 58.775 57.345 -0.141 0.000 1.278 23 W CB -0.193 29.169 29.460 -0.163 0.000 1.154 23 W HN -0.034 nan 8.180 nan 0.000 0.486 24 M N 0.285 119.945 119.600 0.100 0.000 2.213 24 M HA -0.162 4.318 4.480 0.000 0.000 0.263 24 M C 2.155 178.232 176.300 -0.372 0.000 1.062 24 M CA 2.045 57.270 55.300 -0.126 0.000 1.105 24 M CB -0.816 31.777 32.600 -0.013 0.000 1.385 24 M HN -0.112 nan 8.290 nan 0.000 0.417 25 S N -0.022 115.559 115.700 -0.197 0.000 2.368 25 S HA -0.041 4.429 4.470 0.000 0.000 0.224 25 S C 1.819 176.215 174.600 -0.340 0.000 1.029 25 S CA 1.105 59.204 58.200 -0.168 0.000 0.988 25 S CB -0.383 62.760 63.200 -0.095 0.000 0.838 25 S HN 0.499 nan 8.310 nan 0.000 0.462 26 L N 0.538 121.476 121.223 -0.475 0.000 2.013 26 L HA -0.221 4.119 4.340 0.000 0.000 0.212 26 L C 2.509 178.619 176.870 -1.267 0.000 1.073 26 L CA 1.987 56.314 54.840 -0.854 0.000 0.753 26 L CB -0.583 41.050 42.059 -0.711 0.000 0.890 26 L HN 0.437 nan 8.230 nan 0.000 0.432 27 H N -0.912 117.574 119.070 -0.974 0.000 2.357 27 H HA -0.171 4.386 4.556 0.000 0.000 0.301 27 H C 2.189 177.251 175.328 -0.442 0.000 1.082 27 H CA 2.004 57.607 56.048 -0.741 0.000 1.342 27 H CB -0.185 29.170 29.762 -0.679 0.000 1.389 27 H HN 0.411 nan 8.280 nan 0.000 0.511 28 H N -0.673 118.089 119.070 -0.512 0.000 2.456 28 H HA -0.054 4.502 4.556 -0.000 0.000 0.296 28 H C 2.410 177.525 175.328 -0.356 0.000 1.079 28 H CA 0.858 56.661 56.048 -0.409 0.000 1.322 28 H CB 0.204 29.846 29.762 -0.199 0.000 1.388 28 H HN 0.300 nan 8.280 nan 0.000 0.538 29 R N 0.573 120.891 120.500 -0.304 0.000 2.073 29 R HA -0.113 4.227 4.340 0.000 0.000 0.229 29 R C 1.334 177.565 176.300 -0.115 0.000 1.120 29 R CA 1.124 57.097 56.100 -0.211 0.000 0.967 29 R CB -0.071 30.090 30.300 -0.232 0.000 0.862 29 R HN 0.138 nan 8.270 nan 0.000 0.436 30 F N 0.763 120.505 119.950 -0.347 0.000 2.134 30 F HA -0.130 4.397 4.527 0.000 0.000 0.299 30 F C 2.398 177.877 175.800 -0.536 0.000 1.097 30 F CA 0.533 58.127 58.000 -0.677 0.000 1.264 30 F CB -1.150 37.094 39.000 -1.261 0.000 1.001 30 F HN -0.161 nan 8.300 nan 0.000 0.479 31 V N 0.403 120.159 119.914 -0.264 0.000 2.287 31 V HA -0.326 3.794 4.120 0.000 0.000 0.248 31 V C 2.674 178.752 176.094 -0.027 0.000 1.053 31 V CA 1.940 64.149 62.300 -0.150 0.000 1.027 31 V CB -1.499 30.190 31.823 -0.223 0.000 0.646 31 V HN 0.364 nan 8.190 nan 0.000 0.447 32 A N -0.387 122.409 122.820 -0.041 0.000 1.930 32 A HA -0.225 4.095 4.320 0.000 0.000 0.217 32 A C 1.992 179.609 177.584 0.055 0.000 1.175 32 A CA 1.817 53.852 52.037 -0.005 0.000 0.627 32 A CB -0.594 18.391 19.000 -0.024 0.000 0.815 32 A HN 0.540 nan 8.150 nan 0.000 0.443 33 D N 0.017 120.486 120.400 0.115 0.000 2.104 33 D HA -0.106 4.534 4.640 0.000 0.000 0.194 33 D C 2.260 178.695 176.300 0.226 0.000 0.994 33 D CA 1.719 55.843 54.000 0.206 0.000 0.830 33 D CB -0.412 40.615 40.800 0.379 0.000 0.959 33 D HN 0.362 nan 8.370 nan 0.000 0.452 34 S N 0.099 115.962 115.700 0.271 0.000 2.368 34 S HA -0.177 4.293 4.470 0.000 0.000 0.225 34 S C 1.795 176.512 174.600 0.194 0.000 1.030 34 S CA 1.319 59.681 58.200 0.271 0.000 0.999 34 S CB -0.070 63.307 63.200 0.295 0.000 0.844 34 S HN 0.301 nan 8.310 nan 0.000 0.459 35 K N 1.032 121.508 120.400 0.127 0.000 2.147 35 K HA -0.123 4.197 4.320 0.000 0.000 0.205 35 K C 0.862 177.442 176.600 -0.034 0.000 1.049 35 K CA 1.781 58.057 56.287 -0.018 0.000 0.936 35 K CB 0.020 32.445 32.500 -0.125 0.000 0.722 35 K HN 0.219 nan 8.250 nan 0.000 0.446 36 D N -0.717 119.698 120.400 0.025 0.000 2.454 36 D HA 0.069 4.709 4.640 0.000 0.000 0.219 36 D C 0.048 176.377 176.300 0.049 0.000 1.081 36 D CA 0.278 54.289 54.000 0.019 0.000 0.867 36 D CB 0.553 41.364 40.800 0.019 0.000 1.054 36 D HN 0.035 nan 8.370 nan 0.000 0.500 37 K N 0.429 120.879 120.400 0.084 0.000 2.245 37 K HA 0.317 4.637 4.320 0.000 0.000 0.234 37 K C 0.107 176.755 176.600 0.079 0.000 1.021 37 K CA -0.351 55.988 56.287 0.087 0.000 0.898 37 K CB 1.483 34.054 32.500 0.118 0.000 1.163 37 K HN -0.312 nan 8.250 nan 0.000 0.459 38 E N 2.211 122.447 120.200 0.060 0.000 3.898 38 E HA 0.181 4.531 4.350 0.000 0.000 0.219 38 E C -2.374 174.247 176.600 0.036 0.000 1.207 38 E CA -1.557 54.868 56.400 0.041 0.000 1.240 38 E CB 0.658 30.363 29.700 0.008 0.000 1.239 38 E HN 0.482 nan 8.360 nan 0.000 0.422 39 P HA 0.093 nan 4.420 nan 0.000 0.270 39 P C 0.321 177.662 177.300 0.069 0.000 1.223 39 P CA 0.109 63.262 63.100 0.088 0.000 0.785 39 P CB 1.619 33.358 31.700 0.065 0.000 0.923 40 E N -0.486 119.777 120.200 0.104 0.000 2.340 40 E HA 0.114 4.464 4.350 0.000 0.000 0.198 40 E C -0.178 176.450 176.600 0.046 0.000 0.961 40 E CA 0.229 56.671 56.400 0.071 0.000 0.905 40 E CB 0.546 30.305 29.700 0.099 0.000 0.884 40 E HN 0.215 nan 8.360 nan 0.000 0.491 41 V N 2.091 122.046 119.914 0.069 0.000 2.540 41 V HA 0.298 4.418 4.120 0.000 0.000 0.302 41 V C -0.305 175.800 176.094 0.018 0.000 1.035 41 V CA -1.018 61.284 62.300 0.004 0.000 0.873 41 V CB 1.746 33.573 31.823 0.007 0.000 0.992 41 V HN -0.034 nan 8.190 nan 0.000 0.428 42 V N 3.892 123.756 119.914 -0.083 0.000 2.417 42 V HA 0.702 4.822 4.120 0.000 0.000 0.291 42 V C -1.066 174.958 176.094 -0.117 0.000 1.024 42 V CA -0.328 61.901 62.300 -0.119 0.000 0.861 42 V CB 1.234 32.891 31.823 -0.276 0.000 0.985 42 V HN 0.559 nan 8.190 nan 0.000 0.436 43 F N 6.638 126.503 119.950 -0.142 0.000 2.411 43 F HA 0.696 5.223 4.527 -0.000 0.000 0.350 43 F C 0.185 175.950 175.800 -0.059 0.000 1.114 43 F CA -0.626 57.349 58.000 -0.042 0.000 1.135 43 F CB 1.396 40.438 39.000 0.069 0.000 1.120 43 F HN 0.540 nan 8.300 nan 0.000 0.495 44 I N 1.821 122.504 120.570 0.189 0.000 2.802 44 I HA 0.846 5.016 4.170 0.000 0.000 0.298 44 I C -0.213 176.036 176.117 0.221 0.000 1.176 44 I CA -0.040 61.374 61.300 0.190 0.000 1.025 44 I CB 1.988 40.108 38.000 0.200 0.000 1.243 44 I HN 0.691 nan 8.210 nan 0.000 0.424 45 G N 4.877 113.802 108.800 0.209 0.000 2.368 45 G HA2 0.113 4.073 3.960 0.000 0.000 0.269 45 G HA3 0.113 4.073 3.960 0.000 0.000 0.269 45 G C -1.778 173.219 174.900 0.161 0.000 1.291 45 G CA 0.025 45.246 45.100 0.201 0.000 0.903 45 G HN 0.700 nan 8.290 nan 0.000 0.483 46 D N -0.989 119.467 120.400 0.093 0.000 2.446 46 D HA 0.482 5.122 4.640 0.000 0.000 0.288 46 D C 2.009 178.340 176.300 0.051 0.000 1.195 46 D CA 1.027 55.069 54.000 0.070 0.000 1.095 46 D CB -0.069 40.736 40.800 0.008 0.000 1.153 46 D HN 0.923 nan 8.370 nan 0.000 0.568 47 S N -1.268 114.462 115.700 0.050 0.000 2.481 47 S HA -0.061 4.409 4.470 0.000 0.000 0.231 47 S C 1.985 176.638 174.600 0.089 0.000 0.996 47 S CA 0.250 58.504 58.200 0.090 0.000 0.942 47 S CB -0.843 62.445 63.200 0.147 0.000 0.768 47 S HN 0.432 nan 8.310 nan 0.000 0.520 48 L N 1.037 122.218 121.223 -0.070 0.000 2.141 48 L HA -0.012 4.329 4.340 0.000 0.000 0.209 48 L C 2.659 179.637 176.870 0.180 0.000 1.094 48 L CA 0.778 55.544 54.840 -0.124 0.000 0.763 48 L CB -0.557 40.946 42.059 -0.927 0.000 0.908 48 L HN 0.215 nan 8.230 nan 0.000 0.437 49 V N -0.655 119.360 119.914 0.169 0.000 2.270 49 V HA -0.329 3.791 4.120 0.000 0.000 0.245 49 V C 2.468 178.629 176.094 0.110 0.000 1.043 49 V CA 1.924 64.402 62.300 0.297 0.000 1.014 49 V CB -0.541 31.458 31.823 0.292 0.000 0.645 49 V HN 0.497 nan 8.190 nan 0.000 0.447 50 Q N -0.327 119.509 119.800 0.060 0.000 2.030 50 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 50 Q C 2.175 178.151 176.000 -0.040 0.000 0.986 50 Q CA 1.891 57.684 55.803 -0.018 0.000 0.843 50 Q CB -0.147 28.610 28.738 0.033 0.000 0.904 50 Q HN 0.597 nan 8.270 nan 0.000 0.420 51 L N 0.268 121.522 121.223 0.051 0.000 2.395 51 L HA -0.076 4.264 4.340 0.000 0.000 0.218 51 L C 2.484 179.278 176.870 -0.126 0.000 1.130 51 L CA 0.166 55.037 54.840 0.052 0.000 0.826 51 L CB -0.342 41.843 42.059 0.210 0.000 0.941 51 L HN 0.438 nan 8.230 nan 0.000 0.451 52 M N -0.220 119.272 119.600 -0.182 0.000 2.149 52 M HA -0.298 4.182 4.480 0.000 0.000 0.261 52 M C 2.248 178.404 176.300 -0.240 0.000 1.064 52 M CA 1.922 56.947 55.300 -0.458 0.000 1.102 52 M CB -0.221 32.344 32.600 -0.058 0.000 1.369 52 M HN 0.304 nan 8.290 nan 0.000 0.408 53 H N -0.178 118.605 119.070 -0.478 0.000 2.389 53 H HA -0.121 4.435 4.556 0.000 0.000 0.299 53 H C 2.032 177.160 175.328 -0.334 0.000 1.081 53 H CA 2.072 57.699 56.048 -0.701 0.000 1.345 53 H CB 0.262 29.399 29.762 -1.041 0.000 1.393 53 H HN 0.477 nan 8.280 nan 0.000 0.520 54 Q N -0.873 118.862 119.800 -0.108 0.000 2.008 54 Q HA -0.062 4.278 4.340 0.000 0.000 0.196 54 Q C 2.366 178.315 176.000 -0.086 0.000 0.973 54 Q CA 1.302 57.060 55.803 -0.074 0.000 0.826 54 Q CB -0.613 28.115 28.738 -0.016 0.000 0.894 54 Q HN 0.468 nan 8.270 nan 0.000 0.439 55 C N 0.503 119.735 119.300 -0.112 0.000 2.865 55 C HA 0.113 4.573 4.460 0.000 0.000 0.280 55 C C 1.217 176.150 174.990 -0.094 0.000 1.255 55 C CA -0.415 58.580 59.018 -0.039 0.000 1.705 55 C CB 0.002 27.803 27.740 0.102 0.000 2.080 55 C HN 0.455 nan 8.230 nan 0.000 0.591 56 E N 0.627 120.633 120.200 -0.323 0.000 2.322 56 E HA 0.297 4.648 4.350 0.000 0.000 0.257 56 E C -0.396 176.202 176.600 -0.004 0.000 1.155 56 E CA -0.134 56.184 56.400 -0.137 0.000 0.936 56 E CB 0.324 29.899 29.700 -0.209 0.000 1.130 56 E HN 0.298 nan 8.360 nan 0.000 0.465 57 I N 3.636 124.233 120.570 0.045 0.000 2.276 57 I HA 0.027 4.197 4.170 0.000 0.000 0.290 57 I C 0.713 176.878 176.117 0.079 0.000 1.109 57 I CA -0.430 60.896 61.300 0.043 0.000 1.229 57 I CB 0.090 38.088 38.000 -0.005 0.000 1.452 57 I HN 0.701 nan 8.210 nan 0.000 0.497 58 W N 7.159 128.422 121.300 -0.062 0.000 2.335 58 W HA -0.241 4.419 4.660 0.000 0.000 0.311 58 W C 2.245 178.736 176.519 -0.045 0.000 1.213 58 W CA 1.669 59.020 57.345 0.010 0.000 1.274 58 W CB 0.046 29.386 29.460 -0.200 0.000 1.148 58 W HN 0.605 nan 8.180 nan 0.000 0.498 59 R N 0.506 121.042 120.500 0.060 0.000 2.115 59 R HA -0.173 4.167 4.340 0.000 0.000 0.230 59 R C 1.824 178.049 176.300 -0.126 0.000 1.111 59 R CA 2.016 58.105 56.100 -0.019 0.000 0.976 59 R CB -0.776 29.534 30.300 0.016 0.000 0.870 59 R HN 0.010 nan 8.270 nan 0.000 0.445 60 E N -0.038 120.072 120.200 -0.151 0.000 2.170 60 E HA 0.002 4.352 4.350 0.000 0.000 0.191 60 E C 1.344 177.738 176.600 -0.342 0.000 0.981 60 E CA 0.636 56.913 56.400 -0.205 0.000 0.830 60 E CB 0.198 29.796 29.700 -0.171 0.000 0.775 60 E HN 0.253 nan 8.360 nan 0.000 0.470 61 L N -1.635 119.283 121.223 -0.508 0.000 2.388 61 L HA 0.223 4.563 4.340 0.000 0.000 0.209 61 L C 0.774 177.168 176.870 -0.794 0.000 1.061 61 L CA 1.032 55.346 54.840 -0.877 0.000 0.834 61 L CB 0.140 41.447 42.059 -1.253 0.000 1.029 61 L HN 0.116 nan 8.230 nan 0.000 0.473 62 F N -2.546 117.128 119.950 -0.461 0.000 2.711 62 F HA 0.214 4.742 4.527 0.000 0.000 0.296 62 F C 2.336 177.722 175.800 -0.690 0.000 1.096 62 F CA 0.210 57.802 58.000 -0.681 0.000 1.280 62 F CB -0.518 37.646 39.000 -1.392 0.000 1.060 62 F HN -0.218 nan 8.300 nan 0.000 0.608 63 S N 1.025 116.444 115.700 -0.469 0.000 2.383 63 S HA -0.081 4.389 4.470 0.000 0.000 0.227 63 S C -0.536 173.922 174.600 -0.237 0.000 1.026 63 S CA 1.249 59.305 58.200 -0.240 0.000 0.981 63 S CB -1.129 62.006 63.200 -0.108 0.000 0.818 63 S HN 0.179 nan 8.310 nan 0.000 0.472 64 P HA -0.099 nan 4.420 nan 0.000 0.216 64 P C 0.971 177.998 177.300 -0.456 0.000 1.154 64 P CA 1.041 63.961 63.100 -0.299 0.000 0.865 64 P CB -0.184 31.404 31.700 -0.187 0.000 0.789 65 L N -3.091 117.966 121.223 -0.276 0.000 2.610 65 L HA 0.006 4.346 4.340 0.000 0.000 0.232 65 L C -0.048 176.788 176.870 -0.057 0.000 1.149 65 L CA 0.177 54.928 54.840 -0.148 0.000 0.872 65 L CB -1.144 40.916 42.059 0.000 0.000 0.992 65 L HN 0.219 nan 8.230 nan 0.000 0.447 66 H N -0.518 118.577 119.070 0.040 0.000 3.113 66 H HA -0.031 4.525 4.556 0.000 0.000 0.358 66 H C -0.206 175.179 175.328 0.094 0.000 1.239 66 H CA 0.499 56.585 56.048 0.062 0.000 1.199 66 H CB -1.257 28.531 29.762 0.043 0.000 1.577 66 H HN 0.410 nan 8.280 nan 0.000 0.430 67 A N 3.040 125.994 122.820 0.223 0.000 2.408 67 A HA 0.680 5.000 4.320 0.000 0.000 0.295 67 A C -0.304 177.491 177.584 0.352 0.000 1.040 67 A CA -0.674 51.533 52.037 0.283 0.000 0.707 67 A CB 1.555 20.702 19.000 0.245 0.000 1.235 67 A HN 0.243 nan 8.150 nan 0.000 0.418 68 L N 2.412 123.750 121.223 0.192 0.000 2.317 68 L HA 0.456 4.796 4.340 0.000 0.000 0.281 68 L C -0.127 176.655 176.870 -0.147 0.000 1.024 68 L CA -0.883 53.926 54.840 -0.051 0.000 0.810 68 L CB 1.761 43.580 42.059 -0.400 0.000 1.240 68 L HN 0.748 nan 8.230 nan 0.000 0.427 69 N N 2.839 121.381 118.700 -0.263 0.000 2.501 69 N HA 0.222 4.962 4.740 0.000 0.000 0.245 69 N C -0.728 174.524 175.510 -0.429 0.000 0.974 69 N CA -0.298 52.513 53.050 -0.399 0.000 0.941 69 N CB 0.752 38.725 38.487 -0.856 0.000 1.122 69 N HN 0.328 nan 8.380 nan 0.000 0.507 70 F N 0.958 120.577 119.950 -0.552 0.000 2.850 70 F HA 0.380 4.907 4.527 0.000 0.000 0.306 70 F C 1.507 177.008 175.800 -0.499 0.000 1.162 70 F CA -1.158 56.178 58.000 -1.107 0.000 1.327 70 F CB -0.051 38.484 39.000 -0.775 0.000 0.953 70 F HN 0.311 nan 8.300 nan 0.000 0.507 71 G N 1.090 109.835 108.800 -0.092 0.000 2.441 71 G HA2 0.432 4.392 3.960 0.000 0.000 0.243 71 G HA3 0.432 4.392 3.960 0.000 0.000 0.243 71 G C -0.355 174.631 174.900 0.144 0.000 1.281 71 G CA -0.109 45.027 45.100 0.060 0.000 0.854 71 G HN 0.243 nan 8.290 nan 0.000 0.560 72 I N 1.903 122.579 120.570 0.177 0.000 2.503 72 I HA 0.240 4.410 4.170 0.000 0.000 0.282 72 I C 0.910 177.131 176.117 0.173 0.000 1.059 72 I CA -0.853 60.558 61.300 0.185 0.000 1.081 72 I CB 1.779 39.881 38.000 0.171 0.000 1.210 72 I HN 0.650 nan 8.210 nan 0.000 0.450 73 G N 3.456 112.335 108.800 0.133 0.000 2.178 73 G HA2 0.308 4.268 3.960 0.000 0.000 0.244 73 G HA3 0.308 4.268 3.960 0.000 0.000 0.244 73 G C 1.028 176.014 174.900 0.143 0.000 1.213 73 G CA 0.914 46.088 45.100 0.122 0.000 0.912 73 G HN 1.173 nan 8.290 nan 0.000 0.474 74 G N 2.196 111.075 108.800 0.132 0.000 2.213 74 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 74 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 74 G C 0.253 175.238 174.900 0.143 0.000 0.991 74 G CA 0.259 45.428 45.100 0.114 0.000 0.629 74 G HN 0.839 nan 8.290 nan 0.000 0.517 75 D N 1.526 122.054 120.400 0.213 0.000 2.424 75 D HA 0.550 5.190 4.640 0.000 0.000 0.244 75 D C 0.825 177.306 176.300 0.301 0.000 1.134 75 D CA 0.590 54.794 54.000 0.341 0.000 0.881 75 D CB 1.116 42.144 40.800 0.380 0.000 1.191 75 D HN 0.205 nan 8.370 nan 0.000 0.445 76 S N -0.117 115.852 115.700 0.448 0.000 2.707 76 S HA 0.158 4.628 4.470 0.000 0.000 0.276 76 S C 1.782 176.418 174.600 0.059 0.000 1.179 76 S CA -0.369 57.894 58.200 0.106 0.000 0.992 76 S CB 1.212 64.363 63.200 -0.081 0.000 1.030 76 S HN 0.659 nan 8.310 nan 0.000 0.554 77 T N 0.294 114.868 114.554 0.033 0.000 2.699 77 T HA -0.249 4.101 4.350 0.000 0.000 0.268 77 T C 1.758 176.481 174.700 0.038 0.000 1.036 77 T CA 1.671 63.808 62.100 0.062 0.000 1.147 77 T CB -0.542 68.365 68.868 0.066 0.000 0.862 77 T HN 0.709 nan 8.240 nan 0.000 0.446 78 Q N 1.273 121.024 119.800 -0.082 0.000 2.230 78 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 78 Q C 1.866 177.868 176.000 0.003 0.000 0.963 78 Q CA 1.759 57.518 55.803 -0.073 0.000 0.866 78 Q CB -0.804 27.852 28.738 -0.138 0.000 0.931 78 Q HN 0.839 nan 8.270 nan 0.000 0.452 79 H N 0.571 119.751 119.070 0.183 0.000 2.363 79 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 79 H C 2.354 177.924 175.328 0.404 0.000 1.074 79 H CA 1.248 57.468 56.048 0.287 0.000 1.354 79 H CB 0.194 30.107 29.762 0.251 0.000 1.397 79 H HN 0.021 nan 8.280 nan 0.000 0.516 80 V N 0.976 121.126 119.914 0.393 0.000 2.332 80 V HA -0.232 3.888 4.120 0.000 0.000 0.248 80 V C 2.363 178.620 176.094 0.272 0.000 1.055 80 V CA 1.437 63.928 62.300 0.318 0.000 1.038 80 V CB -0.553 31.411 31.823 0.236 0.000 0.651 80 V HN 0.250 nan 8.190 nan 0.000 0.450 81 L N -0.686 120.674 121.223 0.228 0.000 2.042 81 L HA -0.187 4.153 4.340 0.000 0.000 0.210 81 L C 2.064 179.059 176.870 0.208 0.000 1.076 81 L CA 2.137 57.086 54.840 0.181 0.000 0.749 81 L CB -0.716 41.427 42.059 0.140 0.000 0.893 81 L HN 0.558 nan 8.230 nan 0.000 0.432 82 W N 0.174 121.554 121.300 0.134 0.000 2.402 82 W HA -0.131 4.529 4.660 -0.000 0.000 0.286 82 W C 2.522 179.111 176.519 0.117 0.000 1.221 82 W CA 1.393 58.814 57.345 0.126 0.000 1.257 82 W CB 0.043 29.597 29.460 0.156 0.000 1.120 82 W HN -0.011 nan 8.180 nan 0.000 0.551 83 R N -0.209 120.496 120.500 0.341 0.000 2.093 83 R HA -0.032 4.308 4.340 0.000 0.000 0.224 83 R C 2.131 178.498 176.300 0.112 0.000 1.101 83 R CA 1.357 57.581 56.100 0.206 0.000 0.979 83 R CB -0.748 29.739 30.300 0.313 0.000 0.877 83 R HN 0.290 nan 8.270 nan 0.000 0.441 84 L N 0.785 122.079 121.223 0.117 0.000 2.141 84 L HA -0.135 4.205 4.340 0.000 0.000 0.209 84 L C 1.999 178.865 176.870 -0.006 0.000 1.094 84 L CA 1.340 56.229 54.840 0.081 0.000 0.763 84 L CB -0.310 41.809 42.059 0.100 0.000 0.908 84 L HN 0.189 nan 8.230 nan 0.000 0.437 85 E N -0.100 120.045 120.200 -0.091 0.000 2.274 85 E HA -0.066 4.285 4.350 0.000 0.000 0.194 85 E C 0.741 177.194 176.600 -0.246 0.000 0.996 85 E CA 0.490 56.793 56.400 -0.162 0.000 0.840 85 E CB 0.100 29.687 29.700 -0.189 0.000 0.772 85 E HN 0.487 nan 8.360 nan 0.000 0.491 86 N N -0.618 117.868 118.700 -0.358 0.000 2.401 86 N HA 0.106 4.846 4.740 0.000 0.000 0.264 86 N C 0.290 175.760 175.510 -0.068 0.000 1.238 86 N CA 0.423 53.224 53.050 -0.414 0.000 0.889 86 N CB 1.831 39.593 38.487 -1.209 0.000 1.196 86 N HN 0.198 nan 8.380 nan 0.000 0.511 87 G N 0.807 109.591 108.800 -0.027 0.000 2.273 87 G HA2 -0.170 3.790 3.960 0.000 0.000 0.162 87 G HA3 -0.170 3.790 3.960 0.000 0.000 0.162 87 G C 0.669 175.578 174.900 0.015 0.000 1.006 87 G CA -0.378 44.720 45.100 -0.003 0.000 0.704 87 G HN 0.295 nan 8.290 nan 0.000 0.487 88 E N -0.191 120.036 120.200 0.044 0.000 2.358 88 E HA 0.191 4.541 4.350 0.000 0.000 0.195 88 E C 1.919 178.641 176.600 0.205 0.000 1.010 88 E CA 0.466 56.907 56.400 0.068 0.000 0.856 88 E CB 0.051 29.769 29.700 0.031 0.000 0.795 88 E HN 0.555 nan 8.360 nan 0.000 0.504 89 L N 1.266 122.565 121.223 0.126 0.000 2.628 89 L HA 0.097 4.437 4.340 0.000 0.000 0.229 89 L C 0.290 177.185 176.870 0.042 0.000 1.137 89 L CA -0.116 54.786 54.840 0.103 0.000 0.909 89 L CB 0.107 42.207 42.059 0.068 0.000 1.137 89 L HN -0.069 nan 8.230 nan 0.000 0.470 90 E N -0.198 120.009 120.200 0.010 0.000 2.366 90 E HA 0.106 4.456 4.350 0.000 0.000 0.266 90 E C 0.284 176.853 176.600 -0.052 0.000 1.051 90 E CA -0.145 56.172 56.400 -0.138 0.000 0.884 90 E CB 0.374 29.935 29.700 -0.230 0.000 1.006 90 E HN 0.156 nan 8.360 nan 0.000 0.417 91 H N -1.499 117.596 119.070 0.041 0.000 3.428 91 H HA -0.177 4.379 4.556 -0.000 0.000 0.204 91 H C 0.279 175.634 175.328 0.045 0.000 1.078 91 H CA 1.103 57.175 56.048 0.038 0.000 1.183 91 H CB -2.023 27.762 29.762 0.038 0.000 1.132 91 H HN 0.560 nan 8.280 nan 0.000 0.323 92 I N -2.708 117.926 120.570 0.107 0.000 3.145 92 I HA 0.689 4.859 4.170 0.000 0.000 0.313 92 I C 0.439 176.588 176.117 0.053 0.000 1.122 92 I CA -1.266 60.089 61.300 0.091 0.000 0.987 92 I CB 2.702 40.768 38.000 0.110 0.000 1.236 92 I HN 0.016 nan 8.210 nan 0.000 0.453 93 R N 2.089 122.615 120.500 0.044 0.000 2.533 93 R HA 0.373 4.713 4.340 0.000 0.000 0.268 93 R C -2.749 173.566 176.300 0.024 0.000 1.303 93 R CA -1.228 54.889 56.100 0.029 0.000 1.429 93 R CB 0.500 30.814 30.300 0.023 0.000 1.361 93 R HN 0.543 nan 8.270 nan 0.000 0.745 94 P HA -0.072 nan 4.420 nan 0.000 0.267 94 P C -0.342 176.964 177.300 0.010 0.000 1.195 94 P CA 0.255 63.364 63.100 0.015 0.000 0.773 94 P CB 0.913 32.616 31.700 0.005 0.000 0.837 95 K N 0.833 121.237 120.400 0.006 0.000 2.186 95 K HA 0.166 4.486 4.320 0.000 0.000 0.202 95 K C 0.708 177.304 176.600 -0.007 0.000 1.052 95 K CA 0.864 57.153 56.287 0.002 0.000 0.965 95 K CB 0.062 32.564 32.500 0.003 0.000 0.746 95 K HN 0.444 nan 8.250 nan 0.000 0.457 96 I N 1.119 121.672 120.570 -0.028 0.000 2.569 96 I HA 0.212 4.382 4.170 0.000 0.000 0.290 96 I C -1.107 174.952 176.117 -0.095 0.000 1.088 96 I CA -1.102 60.164 61.300 -0.057 0.000 1.047 96 I CB 2.552 40.500 38.000 -0.087 0.000 1.237 96 I HN -0.322 nan 8.210 nan 0.000 0.421 97 V N 6.512 126.374 119.914 -0.087 0.000 2.409 97 V HA 0.388 4.508 4.120 0.000 0.000 0.291 97 V C -0.061 175.946 176.094 -0.145 0.000 1.020 97 V CA -0.672 61.564 62.300 -0.107 0.000 0.848 97 V CB 1.982 33.783 31.823 -0.037 0.000 0.990 97 V HN 0.408 nan 8.190 nan 0.000 0.430 98 V N 5.724 125.482 119.914 -0.258 0.000 2.472 98 V HA 0.567 4.687 4.120 0.000 0.000 0.290 98 V C -0.151 175.898 176.094 -0.074 0.000 1.037 98 V CA -0.534 61.611 62.300 -0.258 0.000 0.908 98 V CB 1.856 33.330 31.823 -0.582 0.000 0.985 98 V HN 0.581 nan 8.190 nan 0.000 0.454 99 V N 3.890 123.814 119.914 0.015 0.000 2.531 99 V HA 0.502 4.622 4.120 0.000 0.000 0.301 99 V C -1.345 174.905 176.094 0.261 0.000 1.034 99 V CA -0.452 61.925 62.300 0.129 0.000 0.865 99 V CB 2.065 33.947 31.823 0.099 0.000 0.995 99 V HN 0.922 nan 8.190 nan 0.000 0.424 100 W N 6.673 128.021 121.300 0.079 0.000 2.534 100 W HA 0.734 5.394 4.660 0.000 0.000 0.292 100 W C -1.378 175.200 176.519 0.098 0.000 1.027 100 W CA -0.959 56.439 57.345 0.088 0.000 1.304 100 W CB 1.460 30.982 29.460 0.104 0.000 1.187 100 W HN 0.452 nan 8.180 nan 0.000 0.356 101 V N 2.042 122.094 119.914 0.230 0.000 3.178 101 V HA 0.960 5.080 4.120 0.000 0.000 0.302 101 V C 0.310 176.456 176.094 0.087 0.000 1.262 101 V CA -0.530 61.830 62.300 0.099 0.000 1.030 101 V CB 1.239 33.139 31.823 0.128 0.000 1.074 101 V HN 0.853 nan 8.190 nan 0.000 0.438 102 G N 0.668 109.482 108.800 0.023 0.000 2.336 102 G HA2 -0.218 3.742 3.960 0.000 0.000 0.194 102 G HA3 -0.218 3.742 3.960 0.000 0.000 0.194 102 G C 0.932 175.794 174.900 -0.064 0.000 0.999 102 G CA 0.619 45.725 45.100 0.009 0.000 0.669 102 G HN 1.086 nan 8.290 nan 0.000 0.482 103 S N 0.265 115.903 115.700 -0.103 0.000 2.562 103 S HA 0.090 4.560 4.470 0.000 0.000 0.221 103 S C 1.660 176.091 174.600 -0.282 0.000 0.975 103 S CA 1.055 59.160 58.200 -0.157 0.000 0.918 103 S CB -0.178 62.931 63.200 -0.151 0.000 0.772 103 S HN 0.431 nan 8.310 nan 0.000 0.531 104 N N 1.908 120.446 118.700 -0.270 0.000 2.270 104 N HA 0.152 4.892 4.740 0.000 0.000 0.198 104 N C -0.215 174.984 175.510 -0.518 0.000 1.117 104 N CA 0.037 52.862 53.050 -0.376 0.000 0.845 104 N CB -0.060 38.377 38.487 -0.085 0.000 0.980 104 N HN 0.342 nan 8.380 nan 0.000 0.486 105 N N 1.778 120.211 118.700 -0.446 0.000 3.254 105 N HA -0.020 4.720 4.740 0.000 0.000 0.308 105 N C -0.611 174.595 175.510 -0.506 0.000 1.281 105 N CA 0.152 52.948 53.050 -0.422 0.000 1.212 105 N CB 0.008 38.404 38.487 -0.152 0.000 1.478 105 N HN 0.182 nan 8.380 nan 0.000 0.548 106 H N -0.002 118.920 119.070 -0.248 0.000 2.848 106 H HA 0.080 4.636 4.556 -0.000 0.000 0.317 106 H C 1.523 176.732 175.328 -0.197 0.000 1.046 106 H CA 0.774 56.723 56.048 -0.164 0.000 1.470 106 H CB 1.051 30.753 29.762 -0.100 0.000 1.483 106 H HN 0.622 nan 8.280 nan 0.000 0.548 107 G N 2.924 111.744 108.800 0.032 0.000 2.176 107 G HA2 -0.200 3.760 3.960 0.000 0.000 0.232 107 G HA3 -0.200 3.760 3.960 0.000 0.000 0.232 107 G C -0.099 174.908 174.900 0.178 0.000 0.986 107 G CA -0.286 44.852 45.100 0.063 0.000 0.643 107 G HN 0.782 nan 8.290 nan 0.000 0.522 108 H N 1.419 120.497 119.070 0.014 0.000 2.476 108 H HA 0.507 5.063 4.556 -0.000 0.000 0.328 108 H C 0.951 176.279 175.328 0.001 0.000 1.073 108 H CA -0.345 55.701 56.048 -0.003 0.000 1.229 108 H CB 1.258 31.007 29.762 -0.021 0.000 1.432 108 H HN 0.347 nan 8.280 nan 0.000 0.477 109 T N -0.052 114.572 114.554 0.116 0.000 2.855 109 T HA 0.025 4.375 4.350 0.000 0.000 0.322 109 T C 1.593 176.328 174.700 0.058 0.000 1.088 109 T CA -0.197 61.942 62.100 0.064 0.000 1.104 109 T CB 1.008 69.896 68.868 0.034 0.000 0.996 109 T HN 0.726 nan 8.240 nan 0.000 0.549 110 A N 1.397 124.242 122.820 0.041 0.000 1.978 110 A HA -0.087 4.233 4.320 0.000 0.000 0.220 110 A C 2.189 179.787 177.584 0.023 0.000 1.170 110 A CA 1.832 53.889 52.037 0.033 0.000 0.636 110 A CB -0.913 18.102 19.000 0.025 0.000 0.810 110 A HN 0.921 nan 8.150 nan 0.000 0.448 111 E N 0.048 120.256 120.200 0.013 0.000 2.072 111 E HA -0.152 4.198 4.350 0.000 0.000 0.191 111 E C 2.191 178.788 176.600 -0.005 0.000 0.985 111 E CA 1.434 57.835 56.400 0.001 0.000 0.801 111 E CB -0.391 29.308 29.700 -0.003 0.000 0.750 111 E HN 0.758 nan 8.360 nan 0.000 0.452 112 Q N 0.142 119.935 119.800 -0.011 0.000 2.096 112 Q HA -0.129 4.212 4.340 0.000 0.000 0.204 112 Q C 2.256 178.248 176.000 -0.013 0.000 0.982 112 Q CA 1.574 57.350 55.803 -0.045 0.000 0.850 112 Q CB -0.154 28.524 28.738 -0.100 0.000 0.901 112 Q HN 0.168 nan 8.270 nan 0.000 0.422 113 V N 0.716 120.655 119.914 0.042 0.000 2.295 113 V HA -0.268 3.852 4.120 0.000 0.000 0.246 113 V C 2.244 178.364 176.094 0.043 0.000 1.049 113 V CA 2.207 64.547 62.300 0.067 0.000 1.024 113 V CB -1.093 30.772 31.823 0.070 0.000 0.648 113 V HN 0.448 nan 8.190 nan 0.000 0.447 114 T N 0.717 115.289 114.554 0.029 0.000 2.653 114 T HA -0.234 4.116 4.350 0.000 0.000 0.268 114 T C 1.923 176.630 174.700 0.012 0.000 1.035 114 T CA 1.833 63.943 62.100 0.017 0.000 1.154 114 T CB -0.880 67.987 68.868 -0.001 0.000 0.862 114 T HN 0.635 nan 8.240 nan 0.000 0.441 115 G N 0.888 109.690 108.800 0.003 0.000 2.442 115 G HA2 -0.044 3.916 3.960 0.000 0.000 0.219 115 G HA3 -0.044 3.916 3.960 0.000 0.000 0.219 115 G C 1.713 176.617 174.900 0.006 0.000 1.141 115 G CA 0.979 46.078 45.100 -0.002 0.000 0.763 115 G HN 0.598 nan 8.290 nan 0.000 0.554 116 G N 1.053 109.860 108.800 0.010 0.000 2.446 116 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 116 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 116 G C 1.767 176.694 174.900 0.044 0.000 1.168 116 G CA 0.884 46.001 45.100 0.027 0.000 0.771 116 G HN 0.434 nan 8.290 nan 0.000 0.551 117 I N 0.361 120.960 120.570 0.050 0.000 2.315 117 I HA -0.082 4.088 4.170 0.000 0.000 0.248 117 I C 2.750 178.890 176.117 0.038 0.000 1.117 117 I CA 1.030 62.366 61.300 0.060 0.000 1.404 117 I CB -0.036 38.010 38.000 0.076 0.000 1.071 117 I HN 0.093 nan 8.210 nan 0.000 0.419 118 K N 0.766 121.182 120.400 0.026 0.000 2.097 118 K HA -0.137 4.183 4.320 0.000 0.000 0.206 118 K C 2.211 178.832 176.600 0.035 0.000 1.049 118 K CA 1.501 57.802 56.287 0.023 0.000 0.933 118 K CB -0.305 32.211 32.500 0.028 0.000 0.717 118 K HN 0.313 nan 8.250 nan 0.000 0.442 119 A N 1.167 124.008 122.820 0.035 0.000 1.969 119 A HA -0.110 4.210 4.320 0.000 0.000 0.218 119 A C 2.082 179.694 177.584 0.047 0.000 1.169 119 A CA 1.134 53.194 52.037 0.039 0.000 0.635 119 A CB -0.501 18.520 19.000 0.034 0.000 0.810 119 A HN 0.170 nan 8.150 nan 0.000 0.445 120 I N -0.641 119.960 120.570 0.052 0.000 2.252 120 I HA -0.198 3.972 4.170 0.000 0.000 0.245 120 I C 2.309 178.454 176.117 0.048 0.000 1.102 120 I CA 0.999 62.336 61.300 0.061 0.000 1.385 120 I CB -0.203 37.844 38.000 0.078 0.000 1.064 120 I HN 0.148 nan 8.210 nan 0.000 0.414 121 V N 0.301 120.234 119.914 0.031 0.000 2.358 121 V HA -0.296 3.824 4.120 0.000 0.000 0.246 121 V C 2.438 178.559 176.094 0.044 0.000 1.047 121 V CA 1.902 64.208 62.300 0.010 0.000 1.035 121 V CB -0.618 31.168 31.823 -0.060 0.000 0.658 121 V HN 0.432 nan 8.190 nan 0.000 0.452 122 Q N -0.054 119.781 119.800 0.059 0.000 2.084 122 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 122 Q C 2.107 178.135 176.000 0.046 0.000 0.978 122 Q CA 1.788 57.630 55.803 0.064 0.000 0.844 122 Q CB -0.588 28.184 28.738 0.057 0.000 0.898 122 Q HN 0.505 nan 8.270 nan 0.000 0.426 123 L N -0.286 120.962 121.223 0.042 0.000 2.046 123 L HA -0.123 4.217 4.340 0.000 0.000 0.208 123 L C 2.042 178.933 176.870 0.034 0.000 1.077 123 L CA 1.468 56.329 54.840 0.035 0.000 0.747 123 L CB -0.648 41.435 42.059 0.039 0.000 0.896 123 L HN 0.218 nan 8.230 nan 0.000 0.432 124 V N 0.633 120.570 119.914 0.039 0.000 2.343 124 V HA -0.268 3.852 4.120 0.000 0.000 0.247 124 V C 2.306 178.419 176.094 0.032 0.000 1.051 124 V CA 1.767 64.088 62.300 0.036 0.000 1.036 124 V CB -0.884 30.959 31.823 0.034 0.000 0.654 124 V HN 0.494 nan 8.190 nan 0.000 0.451 125 N N 0.204 118.927 118.700 0.038 0.000 2.223 125 N HA -0.157 4.583 4.740 0.000 0.000 0.185 125 N C 1.802 177.329 175.510 0.027 0.000 1.016 125 N CA 1.425 54.498 53.050 0.040 0.000 0.863 125 N CB -0.138 38.386 38.487 0.061 0.000 0.983 125 N HN 0.655 nan 8.380 nan 0.000 0.429 126 E N -0.026 120.188 120.200 0.024 0.000 2.042 126 E HA -0.023 4.327 4.350 0.000 0.000 0.189 126 E C 1.945 178.551 176.600 0.010 0.000 0.974 126 E CA 0.432 56.841 56.400 0.015 0.000 0.806 126 E CB 0.022 29.730 29.700 0.013 0.000 0.769 126 E HN 0.051 nan 8.360 nan 0.000 0.451 127 R N 0.843 121.350 120.500 0.012 0.000 2.115 127 R HA -0.026 4.314 4.340 0.000 0.000 0.226 127 R C 0.550 176.855 176.300 0.008 0.000 1.100 127 R CA 1.216 57.319 56.100 0.006 0.000 0.980 127 R CB 0.407 30.711 30.300 0.006 0.000 0.875 127 R HN -0.009 nan 8.270 nan 0.000 0.445 128 Q N 0.030 119.839 119.800 0.016 0.000 2.928 128 Q HA 0.214 4.554 4.340 0.000 0.000 0.353 128 Q C -2.118 173.892 176.000 0.017 0.000 0.870 128 Q CA -1.652 54.161 55.803 0.016 0.000 0.963 128 Q CB 1.723 30.474 28.738 0.021 0.000 1.419 128 Q HN 0.245 nan 8.270 nan 0.000 0.396 129 P HA -0.259 nan 4.420 nan 0.000 0.217 129 P C 1.220 178.530 177.300 0.016 0.000 1.148 129 P CA 1.491 64.600 63.100 0.015 0.000 0.834 129 P CB 0.305 32.011 31.700 0.011 0.000 0.783 130 Q N 0.520 120.329 119.800 0.015 0.000 2.369 130 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 130 Q C 0.765 176.777 176.000 0.019 0.000 0.963 130 Q CA 0.723 56.535 55.803 0.016 0.000 0.894 130 Q CB -1.079 27.667 28.738 0.013 0.000 0.965 130 Q HN 0.160 nan 8.270 nan 0.000 0.475 131 A N 2.394 125.226 122.820 0.019 0.000 2.354 131 A HA 0.439 4.759 4.320 0.000 0.000 0.269 131 A C 0.046 177.648 177.584 0.029 0.000 1.109 131 A CA -0.679 51.369 52.037 0.018 0.000 0.800 131 A CB 0.473 19.479 19.000 0.010 0.000 1.045 131 A HN 0.238 nan 8.150 nan 0.000 0.489 132 R N 0.817 121.343 120.500 0.044 0.000 2.694 132 R HA 0.349 4.689 4.340 0.000 0.000 0.268 132 R C -0.831 175.497 176.300 0.047 0.000 1.061 132 R CA -0.258 55.892 56.100 0.084 0.000 1.133 132 R CB 0.170 30.578 30.300 0.179 0.000 1.020 132 R HN 0.362 nan 8.270 nan 0.000 0.475 133 V N 2.256 122.192 119.914 0.037 0.000 2.444 133 V HA 0.243 4.363 4.120 0.000 0.000 0.294 133 V C -0.086 176.025 176.094 0.027 0.000 1.022 133 V CA -0.855 61.445 62.300 0.000 0.000 0.850 133 V CB 1.996 33.800 31.823 -0.032 0.000 0.992 133 V HN 0.425 nan 8.190 nan 0.000 0.426 134 V N 5.639 125.552 119.914 -0.003 0.000 2.398 134 V HA 0.464 4.584 4.120 0.000 0.000 0.286 134 V C -0.135 175.930 176.094 -0.048 0.000 1.026 134 V CA -0.579 61.709 62.300 -0.019 0.000 0.868 134 V CB 1.901 33.671 31.823 -0.087 0.000 0.982 134 V HN 0.613 nan 8.190 nan 0.000 0.443 135 V N 6.486 126.388 119.914 -0.021 0.000 2.347 135 V HA 0.408 4.528 4.120 0.000 0.000 0.280 135 V C -0.131 175.880 176.094 -0.138 0.000 1.021 135 V CA -0.585 61.725 62.300 0.016 0.000 0.847 135 V CB 1.377 33.293 31.823 0.154 0.000 0.990 135 V HN 0.610 nan 8.190 nan 0.000 0.444 136 L N 4.254 125.339 121.223 -0.231 0.000 2.349 136 L HA 0.529 4.869 4.340 0.000 0.000 0.275 136 L C 1.282 178.054 176.870 -0.164 0.000 1.115 136 L CA 0.735 55.276 54.840 -0.499 0.000 0.820 136 L CB 0.673 42.001 42.059 -1.218 0.000 1.135 136 L HN 0.782 nan 8.230 nan 0.000 0.445 137 G N 3.626 112.249 108.800 -0.294 0.000 2.562 137 G HA2 0.213 4.173 3.960 0.000 0.000 0.233 137 G HA3 0.213 4.173 3.960 0.000 0.000 0.233 137 G C -0.097 175.025 174.900 0.369 0.000 1.266 137 G CA -0.640 44.560 45.100 0.167 0.000 0.852 137 G HN 0.508 nan 8.290 nan 0.000 0.581 138 L N 1.259 122.704 121.223 0.372 0.000 2.367 138 L HA 0.234 4.574 4.340 0.000 0.000 0.275 138 L C 0.655 177.686 176.870 0.267 0.000 1.129 138 L CA -0.437 54.600 54.840 0.330 0.000 0.839 138 L CB 0.593 42.767 42.059 0.192 0.000 1.133 138 L HN 0.280 nan 8.230 nan 0.000 0.453 139 L N 4.643 126.026 121.223 0.267 0.000 2.436 139 L HA 0.304 4.644 4.340 0.000 0.000 0.265 139 L C -1.756 175.184 176.870 0.115 0.000 1.168 139 L CA -1.793 53.178 54.840 0.219 0.000 0.815 139 L CB 0.407 42.609 42.059 0.238 0.000 1.109 139 L HN 0.419 nan 8.230 nan 0.000 0.462 140 P HA 0.179 nan 4.420 nan 0.000 0.271 140 P C -1.349 175.953 177.300 0.003 0.000 1.233 140 P CA -0.274 62.862 63.100 0.061 0.000 0.789 140 P CB 0.523 32.269 31.700 0.076 0.000 0.951 141 R N -1.623 118.873 120.500 -0.008 0.000 2.716 141 R HA 0.737 5.077 4.340 0.000 0.000 0.271 141 R C -0.505 175.787 176.300 -0.012 0.000 1.028 141 R CA -0.662 55.418 56.100 -0.032 0.000 0.883 141 R CB 0.350 30.619 30.300 -0.051 0.000 1.250 141 R HN 0.763 nan 8.270 nan 0.000 0.465 142 G N 0.498 109.303 108.800 0.009 0.000 2.731 142 G HA2 -0.265 3.695 3.960 0.000 0.000 0.686 142 G HA3 -0.265 3.695 3.960 0.000 0.000 0.686 142 G C 0.066 174.880 174.900 -0.144 0.000 1.395 142 G CA 0.260 45.346 45.100 -0.024 0.000 0.870 142 G HN 0.907 nan 8.290 nan 0.000 0.591 143 Q N -0.414 119.124 119.800 -0.435 0.000 2.172 143 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 143 Q C 0.798 176.414 176.000 -0.640 0.000 0.964 143 Q CA 1.185 56.535 55.803 -0.756 0.000 0.855 143 Q CB 0.097 28.072 28.738 -1.271 0.000 0.918 143 Q HN 0.739 nan 8.270 nan 0.000 0.444 144 H N -0.960 118.012 119.070 -0.163 0.000 2.797 144 H HA 0.375 4.931 4.556 -0.000 0.000 0.362 144 H C -2.432 172.863 175.328 -0.054 0.000 1.183 144 H CA -2.432 53.563 56.048 -0.088 0.000 1.197 144 H CB 1.063 30.773 29.762 -0.087 0.000 1.835 144 H HN -0.029 nan 8.280 nan 0.000 0.567 145 P HA -0.044 nan 4.420 nan 0.000 0.260 145 P C -0.186 177.140 177.300 0.044 0.000 1.172 145 P CA 0.667 63.802 63.100 0.058 0.000 0.760 145 P CB 0.297 32.030 31.700 0.054 0.000 0.773 146 N N 2.780 121.497 118.700 0.029 0.000 2.823 146 N HA 0.240 4.980 4.740 0.000 0.000 0.251 146 N C -2.833 172.690 175.510 0.022 0.000 1.392 146 N CA -1.874 51.188 53.050 0.021 0.000 0.864 146 N CB 1.251 39.748 38.487 0.017 0.000 1.481 146 N HN -0.064 nan 8.380 nan 0.000 0.508 147 P HA 0.044 nan 4.420 nan 0.000 0.228 147 P C 1.153 178.471 177.300 0.031 0.000 1.151 147 P CA 0.767 63.881 63.100 0.024 0.000 0.770 147 P CB 0.252 31.965 31.700 0.022 0.000 0.786 148 L N -1.703 119.540 121.223 0.034 0.000 2.477 148 L HA 0.120 4.460 4.340 0.000 0.000 0.220 148 L C 2.552 179.443 176.870 0.036 0.000 1.106 148 L CA 0.368 55.233 54.840 0.041 0.000 0.851 148 L CB -0.342 41.750 42.059 0.054 0.000 0.994 148 L HN -0.100 nan 8.230 nan 0.000 0.462 149 R N 0.358 120.878 120.500 0.032 0.000 2.070 149 R HA -0.144 4.196 4.340 0.000 0.000 0.233 149 R C 2.212 178.537 176.300 0.041 0.000 1.137 149 R CA 1.398 57.520 56.100 0.036 0.000 0.945 149 R CB -0.096 30.224 30.300 0.032 0.000 0.845 149 R HN 0.282 nan 8.270 nan 0.000 0.430 150 E N 0.966 121.188 120.200 0.035 0.000 2.051 150 E HA -0.199 4.151 4.350 0.000 0.000 0.192 150 E C 1.712 178.333 176.600 0.034 0.000 0.991 150 E CA 1.028 57.448 56.400 0.034 0.000 0.799 150 E CB -0.358 29.358 29.700 0.028 0.000 0.748 150 E HN 0.251 nan 8.360 nan 0.000 0.449 151 K N 0.583 121.004 120.400 0.035 0.000 2.077 151 K HA -0.225 4.095 4.320 0.000 0.000 0.213 151 K C 1.818 178.443 176.600 0.041 0.000 1.051 151 K CA 1.810 58.119 56.287 0.036 0.000 0.929 151 K CB -0.016 32.506 32.500 0.037 0.000 0.715 151 K HN -0.011 nan 8.250 nan 0.000 0.451 152 N N 0.035 118.764 118.700 0.048 0.000 2.300 152 N HA -0.116 4.624 4.740 0.000 0.000 0.179 152 N C 1.674 177.234 175.510 0.082 0.000 1.016 152 N CA 0.713 53.803 53.050 0.066 0.000 0.876 152 N CB -0.203 38.325 38.487 0.069 0.000 0.979 152 N HN 0.254 nan 8.380 nan 0.000 0.432 153 R N 1.094 121.636 120.500 0.071 0.000 2.075 153 R HA -0.049 4.291 4.340 0.000 0.000 0.232 153 R C 1.894 178.221 176.300 0.046 0.000 1.126 153 R CA 1.133 57.274 56.100 0.068 0.000 0.963 153 R CB -0.014 30.320 30.300 0.057 0.000 0.858 153 R HN -0.029 nan 8.270 nan 0.000 0.435 154 R N 0.703 121.223 120.500 0.034 0.000 2.092 154 R HA -0.032 4.308 4.340 0.000 0.000 0.231 154 R C 2.198 178.503 176.300 0.008 0.000 1.119 154 R CA 1.502 57.612 56.100 0.017 0.000 0.970 154 R CB -0.852 29.458 30.300 0.017 0.000 0.864 154 R HN 0.140 nan 8.270 nan 0.000 0.440 155 V N 1.609 121.539 119.914 0.026 0.000 2.255 155 V HA -0.304 3.816 4.120 0.000 0.000 0.247 155 V C 1.809 177.905 176.094 0.003 0.000 1.051 155 V CA 2.268 64.584 62.300 0.027 0.000 1.018 155 V CB -0.663 31.196 31.823 0.060 0.000 0.641 155 V HN 0.391 nan 8.190 nan 0.000 0.445 156 N N 0.088 118.814 118.700 0.044 0.000 2.149 156 N HA -0.179 4.561 4.740 0.000 0.000 0.188 156 N C 1.796 177.178 175.510 -0.214 0.000 1.019 156 N CA 1.574 54.631 53.050 0.012 0.000 0.857 156 N CB -0.308 38.312 38.487 0.221 0.000 0.997 156 N HN 0.645 nan 8.380 nan 0.000 0.426 157 E N 0.541 120.678 120.200 -0.105 0.000 2.051 157 E HA -0.082 4.268 4.350 0.000 0.000 0.192 157 E C 2.016 178.520 176.600 -0.161 0.000 0.991 157 E CA 0.770 57.095 56.400 -0.124 0.000 0.799 157 E CB -0.171 29.496 29.700 -0.055 0.000 0.748 157 E HN 0.286 nan 8.360 nan 0.000 0.449 158 L N 0.559 121.713 121.223 -0.115 0.000 2.156 158 L HA -0.120 4.220 4.340 0.000 0.000 0.208 158 L C 2.421 179.209 176.870 -0.137 0.000 1.095 158 L CA 0.426 55.210 54.840 -0.093 0.000 0.770 158 L CB -0.222 41.807 42.059 -0.049 0.000 0.914 158 L HN 0.020 nan 8.230 nan 0.000 0.439 159 V N 0.075 119.873 119.914 -0.193 0.000 2.358 159 V HA -0.264 3.857 4.120 0.000 0.000 0.246 159 V C 2.691 178.546 176.094 -0.399 0.000 1.047 159 V CA 1.912 64.070 62.300 -0.238 0.000 1.035 159 V CB -0.678 31.037 31.823 -0.180 0.000 0.658 159 V HN 0.484 nan 8.190 nan 0.000 0.452 160 R N 0.657 120.724 120.500 -0.723 0.000 2.075 160 R HA -0.124 4.216 4.340 0.000 0.000 0.232 160 R C 2.262 178.406 176.300 -0.260 0.000 1.126 160 R CA 1.677 57.363 56.100 -0.690 0.000 0.963 160 R CB -0.451 29.337 30.300 -0.854 0.000 0.858 160 R HN 0.440 nan 8.270 nan 0.000 0.435 161 A N 0.933 123.635 122.820 -0.198 0.000 1.933 161 A HA -0.075 4.245 4.320 0.000 0.000 0.218 161 A C 2.361 179.909 177.584 -0.060 0.000 1.175 161 A CA 1.623 53.602 52.037 -0.096 0.000 0.628 161 A CB -0.642 18.314 19.000 -0.074 0.000 0.814 161 A HN 0.567 nan 8.150 nan 0.000 0.444 162 A N -1.021 121.756 122.820 -0.072 0.000 1.930 162 A HA 0.080 4.400 4.320 0.000 0.000 0.217 162 A C 1.805 179.411 177.584 0.036 0.000 1.175 162 A CA 1.544 53.574 52.037 -0.012 0.000 0.627 162 A CB -0.319 18.668 19.000 -0.022 0.000 0.815 162 A HN 0.388 nan 8.150 nan 0.000 0.443 163 L N -0.948 120.255 121.223 -0.033 0.000 2.529 163 L HA 0.233 4.573 4.340 0.000 0.000 0.223 163 L C 2.678 179.580 176.870 0.053 0.000 1.113 163 L CA 0.895 55.712 54.840 -0.038 0.000 0.861 163 L CB -0.974 41.020 42.059 -0.110 0.000 1.012 163 L HN 0.364 nan 8.230 nan 0.000 0.461 164 A N 0.051 122.891 122.820 0.033 0.000 1.884 164 A HA -0.144 4.176 4.320 0.000 0.000 0.219 164 A C 1.807 179.423 177.584 0.054 0.000 1.197 164 A CA 1.734 53.793 52.037 0.036 0.000 0.637 164 A CB -1.194 17.813 19.000 0.012 0.000 0.827 164 A HN 0.395 nan 8.150 nan 0.000 0.450 165 G N -0.186 108.650 108.800 0.060 0.000 3.636 165 G HA2 0.445 4.405 3.960 0.000 0.000 0.260 165 G HA3 0.445 4.405 3.960 0.000 0.000 0.260 165 G C -0.273 174.670 174.900 0.071 0.000 1.014 165 G CA -0.323 44.803 45.100 0.043 0.000 1.797 165 G HN 0.622 nan 8.290 nan 0.000 0.637 166 H N 0.941 119.980 119.070 -0.052 0.000 2.646 166 H HA 0.143 4.699 4.556 -0.000 0.000 0.328 166 H C -1.798 173.467 175.328 -0.105 0.000 0.998 166 H CA -1.453 54.550 56.048 -0.074 0.000 1.225 166 H CB 3.055 32.762 29.762 -0.091 0.000 1.457 166 H HN 0.117 nan 8.280 nan 0.000 0.505 167 P HA -0.084 nan 4.420 nan 0.000 0.215 167 P C 0.811 178.082 177.300 -0.049 0.000 1.153 167 P CA 1.282 64.385 63.100 0.005 0.000 0.853 167 P CB 0.341 32.048 31.700 0.012 0.000 0.788 168 R N -1.099 119.362 120.500 -0.065 0.000 2.609 168 R HA 0.476 4.816 4.340 0.000 0.000 0.326 168 R C -0.233 175.874 176.300 -0.322 0.000 1.090 168 R CA -0.288 55.738 56.100 -0.124 0.000 1.072 168 R CB 0.473 30.786 30.300 0.021 0.000 1.330 168 R HN 0.057 nan 8.270 nan 0.000 0.572 169 A N 1.048 123.594 122.820 -0.457 0.000 2.291 169 A HA 0.403 4.723 4.320 0.000 0.000 0.311 169 A C -0.995 176.250 177.584 -0.564 0.000 1.224 169 A CA -0.678 51.087 52.037 -0.452 0.000 0.821 169 A CB 0.433 19.166 19.000 -0.445 0.000 1.172 169 A HN 0.288 nan 8.150 nan 0.000 0.494 170 H N 2.418 121.476 119.070 -0.020 0.000 2.511 170 H HA 0.305 4.861 4.556 0.000 0.000 0.328 170 H C -1.308 174.039 175.328 0.032 0.000 1.044 170 H CA -0.400 55.651 56.048 0.005 0.000 1.212 170 H CB 1.558 31.304 29.762 -0.027 0.000 1.428 170 H HN 0.632 nan 8.280 nan 0.000 0.483 171 F N 4.230 124.188 119.950 0.013 0.000 2.412 171 F HA 0.287 4.814 4.527 -0.000 0.000 0.348 171 F C -0.805 174.994 175.800 -0.002 0.000 1.102 171 F CA -0.830 57.165 58.000 -0.008 0.000 1.196 171 F CB 0.595 39.585 39.000 -0.016 0.000 1.144 171 F HN 0.364 nan 8.300 nan 0.000 0.541 172 L N 6.776 127.496 121.223 -0.837 0.000 2.372 172 L HA 0.388 4.728 4.340 0.000 0.000 0.274 172 L C -1.432 174.917 176.870 -0.868 0.000 0.988 172 L CA -0.455 54.011 54.840 -0.623 0.000 0.833 172 L CB 1.231 43.066 42.059 -0.374 0.000 1.236 172 L HN 0.585 nan 8.230 nan 0.000 0.410 173 D N 4.146 124.211 120.400 -0.558 0.000 2.380 173 D HA 0.410 5.050 4.640 0.000 0.000 0.230 173 D C 0.451 176.635 176.300 -0.194 0.000 1.154 173 D CA 0.213 54.025 54.000 -0.314 0.000 0.859 173 D CB 1.891 42.653 40.800 -0.064 0.000 1.045 173 D HN 0.718 nan 8.370 nan 0.000 0.495 174 A N 3.774 126.480 122.820 -0.190 0.000 2.307 174 A HA 0.056 4.376 4.320 0.000 0.000 0.218 174 A C 0.758 178.300 177.584 -0.070 0.000 1.228 174 A CA -0.302 51.655 52.037 -0.133 0.000 0.857 174 A CB -0.005 18.892 19.000 -0.172 0.000 0.897 174 A HN 0.472 nan 8.150 nan 0.000 0.495 175 D N 0.614 120.987 120.400 -0.045 0.000 2.348 175 D HA 0.260 4.900 4.640 0.000 0.000 0.253 175 D C -1.694 174.479 176.300 -0.212 0.000 1.161 175 D CA -1.700 52.261 54.000 -0.066 0.000 0.876 175 D CB 1.284 42.114 40.800 0.049 0.000 1.160 175 D HN 0.045 nan 8.370 nan 0.000 0.459 176 P HA 0.240 nan 4.420 nan 0.000 0.251 176 P C 0.220 177.348 177.300 -0.287 0.000 1.223 176 P CA 0.191 63.058 63.100 -0.387 0.000 0.796 176 P CB 0.578 31.972 31.700 -0.509 0.000 1.068 177 G N -0.947 107.682 108.800 -0.285 0.000 2.337 177 G HA2 -0.216 3.744 3.960 0.000 0.000 0.134 177 G HA3 -0.216 3.744 3.960 0.000 0.000 0.134 177 G C 0.397 175.260 174.900 -0.062 0.000 1.052 177 G CA -0.490 44.547 45.100 -0.106 0.000 0.737 177 G HN -0.041 nan 8.290 nan 0.000 0.485 178 F N 0.440 120.382 119.950 -0.015 0.000 2.120 178 F HA -0.010 4.517 4.527 0.000 0.000 0.300 178 F C 2.056 177.678 175.800 -0.296 0.000 1.095 178 F CA 1.234 59.174 58.000 -0.099 0.000 1.249 178 F CB -0.454 38.510 39.000 -0.060 0.000 0.995 178 F HN 0.158 nan 8.300 nan 0.000 0.480 179 V N 2.019 121.926 119.914 -0.013 0.000 2.470 179 V HA -0.005 4.115 4.120 0.000 0.000 0.276 179 V C 0.292 176.325 176.094 -0.101 0.000 1.040 179 V CA -0.567 61.661 62.300 -0.118 0.000 1.008 179 V CB -0.058 31.759 31.823 -0.011 0.000 0.990 179 V HN 0.111 nan 8.190 nan 0.000 0.477 180 H N 2.793 121.909 119.070 0.076 0.000 2.597 180 H HA 0.239 4.795 4.556 0.000 0.000 0.370 180 H C 1.551 176.909 175.328 0.049 0.000 1.281 180 H CA -0.404 55.680 56.048 0.059 0.000 1.422 180 H CB 0.676 30.474 29.762 0.060 0.000 1.524 180 H HN 0.640 nan 8.280 nan 0.000 0.607 181 S N 0.430 116.241 115.700 0.185 0.000 2.392 181 S HA -0.215 4.255 4.470 0.000 0.000 0.232 181 S C 1.145 175.806 174.600 0.101 0.000 1.041 181 S CA 1.786 60.052 58.200 0.110 0.000 1.026 181 S CB -0.244 63.002 63.200 0.077 0.000 0.845 181 S HN 0.766 nan 8.310 nan 0.000 0.465 182 D N 0.326 120.800 120.400 0.124 0.000 2.336 182 D HA 0.239 4.879 4.640 0.000 0.000 0.229 182 D C 1.230 177.599 176.300 0.115 0.000 1.061 182 D CA 0.648 54.713 54.000 0.108 0.000 0.875 182 D CB -0.744 40.123 40.800 0.111 0.000 0.904 182 D HN 0.437 nan 8.370 nan 0.000 0.525 183 G N 0.016 108.877 108.800 0.102 0.000 2.179 183 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 183 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 183 G C 0.483 175.402 174.900 0.031 0.000 0.977 183 G CA 0.608 45.755 45.100 0.079 0.000 0.641 183 G HN 0.797 nan 8.290 nan 0.000 0.533 184 T N -0.941 113.625 114.554 0.020 0.000 2.934 184 T HA 0.756 5.106 4.350 0.000 0.000 0.283 184 T C 0.230 174.846 174.700 -0.140 0.000 1.005 184 T CA -0.785 61.254 62.100 -0.103 0.000 1.041 184 T CB 2.443 71.278 68.868 -0.055 0.000 1.042 184 T HN 0.436 nan 8.240 nan 0.000 0.505 185 I N 1.867 122.348 120.570 -0.148 0.000 2.412 185 I HA 0.369 4.539 4.170 0.000 0.000 0.296 185 I C 0.584 176.744 176.117 0.071 0.000 0.987 185 I CA -0.839 60.406 61.300 -0.093 0.000 1.180 185 I CB 2.033 40.013 38.000 -0.034 0.000 1.340 185 I HN 0.766 nan 8.210 nan 0.000 0.455 186 S N 4.616 120.369 115.700 0.088 0.000 2.562 186 S HA 0.119 4.589 4.470 0.000 0.000 0.275 186 S C 1.283 175.886 174.600 0.006 0.000 1.281 186 S CA -0.515 57.767 58.200 0.137 0.000 1.045 186 S CB 0.513 63.856 63.200 0.238 0.000 0.962 186 S HN 0.760 nan 8.310 nan 0.000 0.503 187 H N 4.025 123.061 119.070 -0.056 0.000 2.559 187 H HA -0.014 4.542 4.556 0.000 0.000 0.273 187 H C 0.911 176.112 175.328 -0.212 0.000 1.000 187 H CA 1.087 56.979 56.048 -0.260 0.000 1.195 187 H CB -0.436 29.136 29.762 -0.316 0.000 1.368 187 H HN 0.780 nan 8.280 nan 0.000 0.592 188 H N 1.259 120.005 119.070 -0.540 0.000 2.387 188 H HA -0.079 4.477 4.556 0.000 0.000 0.299 188 H C 1.288 176.566 175.328 -0.083 0.000 1.090 188 H CA 1.291 57.188 56.048 -0.250 0.000 1.332 188 H CB 0.143 29.798 29.762 -0.178 0.000 1.386 188 H HN 0.502 nan 8.280 nan 0.000 0.516 189 D N 0.256 120.664 120.400 0.014 0.000 2.137 189 D HA 0.019 4.659 4.640 0.000 0.000 0.202 189 D C 0.564 176.707 176.300 -0.263 0.000 0.970 189 D CA 0.782 54.731 54.000 -0.084 0.000 0.837 189 D CB 0.418 41.124 40.800 -0.156 0.000 0.981 189 D HN 0.248 nan 8.370 nan 0.000 0.475 190 M N 0.847 120.269 119.600 -0.298 0.000 2.035 190 M HA 0.140 4.620 4.480 0.000 0.000 0.286 190 M C -0.120 175.933 176.300 -0.413 0.000 0.907 190 M CA -0.698 54.360 55.300 -0.404 0.000 0.935 190 M CB 2.114 34.446 32.600 -0.445 0.000 1.557 190 M HN -0.066 nan 8.290 nan 0.000 0.426 191 Y N 0.985 121.155 120.300 -0.217 0.000 2.274 191 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 191 Y C 1.016 176.689 175.900 -0.378 0.000 1.145 191 Y CA 1.480 59.461 58.100 -0.197 0.000 1.203 191 Y CB -0.547 37.872 38.460 -0.069 0.000 0.984 191 Y HN 0.632 nan 8.280 nan 0.000 0.533 192 D N -2.774 117.304 120.400 -0.537 0.000 2.571 192 D HA 0.013 4.653 4.640 0.000 0.000 0.239 192 D C -0.405 175.654 176.300 -0.401 0.000 1.267 192 D CA -0.893 52.869 54.000 -0.395 0.000 0.823 192 D CB -1.139 39.626 40.800 -0.058 0.000 1.056 192 D HN 0.385 nan 8.370 nan 0.000 0.494 193 Y N -0.998 119.192 120.300 -0.183 0.000 4.668 193 Y HA -0.267 4.283 4.550 -0.000 0.000 0.234 193 Y C 0.741 176.492 175.900 -0.249 0.000 1.056 193 Y CA 0.799 58.784 58.100 -0.191 0.000 2.025 193 Y CB -1.911 36.475 38.460 -0.124 0.000 1.613 193 Y HN 0.374 nan 8.280 nan 0.000 0.653 194 L N -1.714 119.320 121.223 -0.316 0.000 2.230 194 L HA 0.411 4.751 4.340 0.000 0.000 0.164 194 L C 0.484 177.013 176.870 -0.568 0.000 1.237 194 L CA 0.543 55.130 54.840 -0.422 0.000 1.030 194 L CB 0.208 41.962 42.059 -0.508 0.000 2.103 194 L HN 0.108 nan 8.230 nan 0.000 0.490 195 H N 1.197 119.977 119.070 -0.483 0.000 2.582 195 H HA 0.567 5.123 4.556 -0.000 0.000 0.345 195 H C -0.630 174.306 175.328 -0.653 0.000 1.104 195 H CA -0.314 55.415 56.048 -0.533 0.000 1.390 195 H CB 0.688 30.148 29.762 -0.503 0.000 1.461 195 H HN 0.135 nan 8.280 nan 0.000 0.551 196 L N 2.307 123.304 121.223 -0.378 0.000 2.350 196 L HA 0.192 4.532 4.340 0.000 0.000 0.275 196 L C 0.675 177.513 176.870 -0.054 0.000 1.099 196 L CA -0.590 53.995 54.840 -0.425 0.000 0.808 196 L CB 0.965 42.520 42.059 -0.840 0.000 1.149 196 L HN 0.757 nan 8.230 nan 0.000 0.442 197 S N 2.638 118.366 115.700 0.048 0.000 2.617 197 S HA 0.165 4.635 4.470 0.000 0.000 0.259 197 S C 1.235 176.016 174.600 0.302 0.000 1.301 197 S CA -0.541 57.815 58.200 0.260 0.000 0.984 197 S CB 0.875 64.192 63.200 0.196 0.000 0.954 197 S HN 0.651 nan 8.310 nan 0.000 0.572 198 R N -0.370 120.303 120.500 0.289 0.000 2.103 198 R HA -0.130 4.210 4.340 0.000 0.000 0.242 198 R C 2.032 178.481 176.300 0.248 0.000 1.142 198 R CA 1.659 57.923 56.100 0.273 0.000 0.960 198 R CB -1.455 28.945 30.300 0.168 0.000 0.858 198 R HN 0.733 nan 8.270 nan 0.000 0.439 199 L N 0.237 121.576 121.223 0.194 0.000 2.017 199 L HA -0.025 4.315 4.340 0.000 0.000 0.208 199 L C 2.238 179.240 176.870 0.221 0.000 1.073 199 L CA 2.417 57.362 54.840 0.175 0.000 0.745 199 L CB -1.335 40.809 42.059 0.142 0.000 0.894 199 L HN 0.265 nan 8.230 nan 0.000 0.432 200 G N -2.066 106.851 108.800 0.195 0.000 2.432 200 G HA2 -0.322 3.638 3.960 0.000 0.000 0.219 200 G HA3 -0.322 3.638 3.960 0.000 0.000 0.219 200 G C 1.318 176.373 174.900 0.259 0.000 1.135 200 G CA 0.845 46.063 45.100 0.197 0.000 0.767 200 G HN 0.475 nan 8.290 nan 0.000 0.550 201 Y N 0.819 121.265 120.300 0.243 0.000 2.516 201 Y HA 0.063 4.613 4.550 -0.000 0.000 0.291 201 Y C 3.065 179.106 175.900 0.234 0.000 1.131 201 Y CA 1.107 59.362 58.100 0.259 0.000 1.281 201 Y CB -0.054 38.544 38.460 0.230 0.000 1.013 201 Y HN 0.138 nan 8.280 nan 0.000 0.554 202 T N 0.954 115.708 114.554 0.332 0.000 2.770 202 T HA -0.065 4.285 4.350 0.000 0.000 0.258 202 T C -0.450 174.352 174.700 0.170 0.000 1.039 202 T CA 1.392 63.621 62.100 0.216 0.000 1.143 202 T CB -0.990 67.969 68.868 0.151 0.000 0.866 202 T HN 0.195 nan 8.240 nan 0.000 0.428 203 P HA -0.002 nan 4.420 nan 0.000 0.215 203 P C 1.689 179.050 177.300 0.102 0.000 1.157 203 P CA 0.869 64.016 63.100 0.078 0.000 0.863 203 P CB -0.332 31.373 31.700 0.010 0.000 0.787 204 V N 0.712 120.734 119.914 0.180 0.000 2.250 204 V HA -0.291 3.829 4.120 0.000 0.000 0.250 204 V C 2.858 179.079 176.094 0.211 0.000 1.060 204 V CA 2.438 64.851 62.300 0.189 0.000 1.030 204 V CB -1.634 30.373 31.823 0.307 0.000 0.643 204 V HN 0.181 nan 8.190 nan 0.000 0.445 205 C N 0.525 120.016 119.300 0.318 0.000 2.468 205 C HA -0.025 4.435 4.460 0.000 0.000 0.277 205 C C 2.724 177.883 174.990 0.281 0.000 1.400 205 C CA 0.752 60.023 59.018 0.421 0.000 1.770 205 C CB -1.231 26.812 27.740 0.505 0.000 1.905 205 C HN 0.647 nan 8.230 nan 0.000 0.519 206 R N 1.629 122.215 120.500 0.144 0.000 2.140 206 R HA 0.128 4.468 4.340 0.000 0.000 0.213 206 R C 2.096 178.448 176.300 0.087 0.000 1.059 206 R CA 1.400 57.548 56.100 0.081 0.000 1.000 206 R CB -0.822 29.486 30.300 0.013 0.000 0.910 206 R HN 0.348 nan 8.270 nan 0.000 0.455 207 A N 2.245 125.101 122.820 0.060 0.000 1.940 207 A HA -0.149 4.171 4.320 0.000 0.000 0.219 207 A C 2.193 179.792 177.584 0.025 0.000 1.176 207 A CA 1.480 53.525 52.037 0.014 0.000 0.631 207 A CB -0.410 18.571 19.000 -0.032 0.000 0.814 207 A HN 0.345 nan 8.150 nan 0.000 0.446 208 L N -1.372 119.908 121.223 0.095 0.000 2.095 208 L HA -0.080 4.260 4.340 0.000 0.000 0.204 208 L C 2.359 179.339 176.870 0.182 0.000 1.080 208 L CA 2.473 57.375 54.840 0.103 0.000 0.759 208 L CB -0.734 41.408 42.059 0.138 0.000 0.914 208 L HN 0.606 nan 8.230 nan 0.000 0.439 209 H N -0.771 118.402 119.070 0.172 0.000 2.387 209 H HA -0.108 4.448 4.556 0.000 0.000 0.299 209 H C 1.891 177.196 175.328 -0.038 0.000 1.090 209 H CA 1.546 57.611 56.048 0.029 0.000 1.332 209 H CB 0.273 29.882 29.762 -0.255 0.000 1.386 209 H HN 0.468 nan 8.280 nan 0.000 0.516 210 S N 1.285 116.969 115.700 -0.027 0.000 2.398 210 S HA -0.183 4.287 4.470 0.000 0.000 0.220 210 S C 2.265 176.784 174.600 -0.134 0.000 1.038 210 S CA 1.173 59.321 58.200 -0.087 0.000 1.080 210 S CB -0.824 62.357 63.200 -0.032 0.000 1.039 210 S HN 0.321 nan 8.310 nan 0.000 0.419 211 L N 1.621 122.781 121.223 -0.105 0.000 2.058 211 L HA -0.202 4.138 4.340 0.000 0.000 0.226 211 L C 2.068 178.835 176.870 -0.171 0.000 1.089 211 L CA 1.751 56.507 54.840 -0.141 0.000 0.799 211 L CB -1.021 40.957 42.059 -0.135 0.000 0.900 211 L HN 0.221 nan 8.230 nan 0.000 0.442 212 L N -1.399 119.731 121.223 -0.154 0.000 2.013 212 L HA -0.255 4.085 4.340 0.000 0.000 0.212 212 L C 2.457 179.205 176.870 -0.202 0.000 1.073 212 L CA 1.551 56.295 54.840 -0.161 0.000 0.753 212 L CB -1.281 40.725 42.059 -0.089 0.000 0.890 212 L HN 0.310 nan 8.230 nan 0.000 0.432 213 L N -0.366 120.689 121.223 -0.280 0.000 2.093 213 L HA -0.146 4.194 4.340 0.000 0.000 0.208 213 L C 2.721 179.495 176.870 -0.159 0.000 1.085 213 L CA 1.474 56.166 54.840 -0.246 0.000 0.755 213 L CB -0.924 40.955 42.059 -0.300 0.000 0.904 213 L HN 0.454 nan 8.230 nan 0.000 0.435 214 R N -0.260 120.150 120.500 -0.150 0.000 2.092 214 R HA -0.157 4.184 4.340 0.000 0.000 0.226 214 R C 2.243 178.468 176.300 -0.124 0.000 1.140 214 R CA 1.179 57.206 56.100 -0.122 0.000 0.910 214 R CB -1.182 29.050 30.300 -0.114 0.000 0.822 214 R HN 0.123 nan 8.270 nan 0.000 0.433 215 L N 0.716 121.840 121.223 -0.164 0.000 2.167 215 L HA -0.276 4.064 4.340 0.000 0.000 0.241 215 L C 1.680 178.493 176.870 -0.094 0.000 1.123 215 L CA 1.279 56.029 54.840 -0.150 0.000 0.849 215 L CB -1.284 40.654 42.059 -0.202 0.000 0.947 215 L HN 0.202 nan 8.230 nan 0.000 0.449 216 L N 0.000 121.167 121.223 -0.093 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 216 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502