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 3kg4_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLANRIRLHI WGDYACFTRP EMKVERVSYD VITPSAARGI LSAIHWKPAI DATA SEQUENCE NWVIDKIYVL KPIRFESVRR NXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXRAATVL KDVAYVIEAH AVMTSKAGVD ENTTKHIEMF KRRALKGQCF DATA SEQUENCE QQPCMGVREF PAHFALIDDN DPLPLSQLSE SEFNRDLGWM LHDIDFXXXX DATA SEQUENCE TPHFFRAELK NGVIDVPPFY A 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.608 174.600 0.014 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 1 L N 1.126 122.363 121.223 0.025 0.000 2.141 1 L HA 0.028 4.370 4.340 0.003 0.000 0.209 1 L C 2.986 179.888 176.870 0.053 0.000 1.094 1 L CA 1.743 56.607 54.840 0.040 0.000 0.763 1 L CB -0.939 41.141 42.059 0.035 0.000 0.908 1 L HN 0.950 nan 8.230 nan 0.000 0.437 2 A N -0.010 122.839 122.820 0.048 0.000 1.902 2 A HA -0.197 4.125 4.320 0.003 0.000 0.217 2 A C 1.521 179.155 177.584 0.082 0.000 1.181 2 A CA 1.535 53.607 52.037 0.059 0.000 0.623 2 A CB -0.536 18.492 19.000 0.045 0.000 0.818 2 A HN 0.410 nan 8.150 nan 0.000 0.443 3 N N 0.198 118.946 118.700 0.081 0.000 3.188 3 N HA 0.234 4.975 4.740 0.003 0.000 0.279 3 N C -0.566 175.036 175.510 0.153 0.000 1.213 3 N CA -0.072 53.050 53.050 0.120 0.000 1.138 3 N CB -0.541 38.005 38.487 0.099 0.000 1.417 3 N HN 0.433 nan 8.380 nan 0.000 0.526 4 R N 1.882 122.474 120.500 0.155 0.000 2.563 4 R HA 0.313 4.655 4.340 0.003 0.000 0.262 4 R C -1.564 174.807 176.300 0.119 0.000 1.128 4 R CA -0.688 55.502 56.100 0.150 0.000 0.969 4 R CB 0.622 30.987 30.300 0.109 0.000 1.251 4 R HN 0.321 nan 8.270 nan 0.000 0.442 5 I N -0.404 120.206 120.570 0.067 0.000 2.740 5 I HA 0.655 4.827 4.170 0.003 0.000 0.303 5 I C -1.017 175.108 176.117 0.014 0.000 1.044 5 I CA -0.748 60.556 61.300 0.008 0.000 1.064 5 I CB 2.128 39.992 38.000 -0.227 0.000 1.249 5 I HN 0.521 nan 8.210 nan 0.000 0.433 6 R N 3.728 124.269 120.500 0.069 0.000 2.513 6 R HA 0.745 5.086 4.340 0.003 0.000 0.301 6 R C -1.703 174.686 176.300 0.147 0.000 0.968 6 R CA -0.845 55.307 56.100 0.086 0.000 0.872 6 R CB 2.078 32.417 30.300 0.065 0.000 1.177 6 R HN 0.682 nan 8.270 nan 0.000 0.444 7 L N 2.653 123.973 121.223 0.161 0.000 2.349 7 L HA 0.324 4.666 4.340 0.003 0.000 0.278 7 L C -0.691 176.368 176.870 0.315 0.000 0.996 7 L CA -0.435 54.551 54.840 0.243 0.000 0.825 7 L CB 1.319 43.503 42.059 0.209 0.000 1.243 7 L HN 0.610 nan 8.230 nan 0.000 0.412 8 H N 6.186 125.418 119.070 0.270 0.000 2.690 8 H HA 0.518 5.076 4.556 0.003 0.000 0.314 8 H C -0.756 174.864 175.328 0.488 0.000 1.069 8 H CA -0.543 55.718 56.048 0.355 0.000 1.436 8 H CB 0.800 30.772 29.762 0.351 0.000 1.462 8 H HN 0.704 nan 8.280 nan 0.000 0.511 9 I N 2.860 123.682 120.570 0.419 0.000 2.689 9 I HA 0.576 4.748 4.170 0.003 0.000 0.299 9 I C -1.575 174.740 176.117 0.331 0.000 1.059 9 I CA -0.975 60.462 61.300 0.228 0.000 1.055 9 I CB 1.886 40.024 38.000 0.230 0.000 1.243 9 I HN 0.698 nan 8.210 nan 0.000 0.425 10 W N 3.121 124.416 121.300 -0.009 0.000 3.025 10 W HA 0.940 5.601 4.660 0.001 0.000 0.343 10 W C -1.047 175.482 176.519 0.016 0.000 1.246 10 W CA -0.878 56.452 57.345 -0.024 0.000 1.178 10 W CB 0.909 30.304 29.460 -0.108 0.000 1.463 10 W HN 0.837 nan 8.180 nan 0.000 0.578 11 G N 0.364 109.266 108.800 0.170 0.000 2.616 11 G HA2 0.273 4.234 3.960 0.003 0.000 0.294 11 G HA3 0.273 4.234 3.960 0.003 0.000 0.294 11 G C -0.937 173.939 174.900 -0.040 0.000 1.489 11 G CA -0.610 44.495 45.100 0.008 0.000 0.836 11 G HN 0.424 nan 8.290 nan 0.000 0.527 12 D N -0.815 119.504 120.400 -0.135 0.000 2.183 12 D HA 0.089 4.731 4.640 0.003 0.000 0.203 12 D C -0.064 175.750 176.300 -0.810 0.000 0.969 12 D CA 1.666 55.419 54.000 -0.412 0.000 0.842 12 D CB 0.079 40.626 40.800 -0.422 0.000 0.957 12 D HN 0.347 nan 8.370 nan 0.000 0.484 13 Y N -1.069 119.007 120.300 -0.373 0.000 2.553 13 Y HA 0.633 5.183 4.550 0.001 0.000 0.347 13 Y C -0.289 175.229 175.900 -0.637 0.000 1.019 13 Y CA -1.431 56.260 58.100 -0.682 0.000 1.032 13 Y CB 2.117 39.729 38.460 -1.413 0.000 1.284 13 Y HN -0.206 nan 8.280 nan 0.000 0.466 14 A N 0.558 123.230 122.820 -0.247 0.000 2.574 14 A HA 0.716 5.037 4.320 0.003 0.000 0.297 14 A C -1.837 175.713 177.584 -0.056 0.000 1.062 14 A CA -0.718 51.239 52.037 -0.133 0.000 0.686 14 A CB 1.448 20.359 19.000 -0.148 0.000 1.285 14 A HN 0.887 nan 8.150 nan 0.000 0.403 15 C N 2.276 121.447 119.300 -0.214 0.000 2.789 15 C HA 0.670 5.132 4.460 0.003 0.000 0.324 15 C C -1.710 173.097 174.990 -0.305 0.000 1.042 15 C CA -0.788 58.163 59.018 -0.112 0.000 1.396 15 C CB -1.288 26.524 27.740 0.119 0.000 1.870 15 C HN 0.591 nan 8.230 nan 0.000 0.470 16 F N 4.200 124.301 119.950 0.252 0.000 2.351 16 F HA 0.307 4.836 4.527 0.004 0.000 0.362 16 F C 1.170 177.110 175.800 0.233 0.000 1.131 16 F CA -0.326 57.828 58.000 0.256 0.000 1.187 16 F CB 0.620 39.801 39.000 0.303 0.000 1.434 16 F HN 0.376 nan 8.300 nan 0.000 0.553 17 T N 3.639 118.335 114.554 0.237 0.000 2.853 17 T HA 0.140 4.492 4.350 0.003 0.000 0.298 17 T C 0.712 175.374 174.700 -0.063 0.000 0.978 17 T CA -0.382 61.765 62.100 0.077 0.000 1.152 17 T CB 0.117 69.018 68.868 0.055 0.000 0.914 17 T HN 0.398 nan 8.240 nan 0.000 0.539 18 R N 4.830 125.154 120.500 -0.294 0.000 2.442 18 R HA 0.142 4.484 4.340 0.003 0.000 0.291 18 R C -1.346 174.867 176.300 -0.145 0.000 1.069 18 R CA -1.603 54.176 56.100 -0.535 0.000 1.022 18 R CB 0.451 30.436 30.300 -0.526 0.000 0.976 18 R HN 0.474 nan 8.270 nan 0.000 0.443 19 P HA -0.136 nan 4.420 nan 0.000 0.224 19 P C 0.669 178.002 177.300 0.056 0.000 1.157 19 P CA 1.007 64.157 63.100 0.083 0.000 0.799 19 P CB 0.306 32.127 31.700 0.202 0.000 0.809 20 E N 0.213 120.435 120.200 0.037 0.000 2.435 20 E HA -0.041 4.311 4.350 0.003 0.000 0.195 20 E C 0.569 177.163 176.600 -0.010 0.000 1.029 20 E CA 0.323 56.731 56.400 0.014 0.000 0.865 20 E CB -0.533 29.168 29.700 0.003 0.000 0.833 20 E HN 0.310 nan 8.360 nan 0.000 0.510 21 M N 1.889 121.472 119.600 -0.028 0.000 2.111 21 M HA 0.225 4.707 4.480 0.003 0.000 0.351 21 M C 0.520 176.807 176.300 -0.022 0.000 1.214 21 M CA -0.299 54.981 55.300 -0.033 0.000 1.120 21 M CB 1.280 33.848 32.600 -0.054 0.000 1.443 21 M HN -0.217 nan 8.290 nan 0.000 0.429 22 K N 1.536 121.927 120.400 -0.013 0.000 2.334 22 K HA 0.024 4.346 4.320 0.003 0.000 0.195 22 K C 1.831 178.426 176.600 -0.010 0.000 1.045 22 K CA 0.759 57.042 56.287 -0.006 0.000 1.004 22 K CB 0.010 32.510 32.500 -0.001 0.000 0.837 22 K HN 0.659 nan 8.250 nan 0.000 0.510 23 V N 0.782 120.688 119.914 -0.013 0.000 2.270 23 V HA -0.090 4.032 4.120 0.003 0.000 0.245 23 V C 0.974 177.059 176.094 -0.015 0.000 1.043 23 V CA 1.118 63.411 62.300 -0.013 0.000 1.014 23 V CB -0.404 31.411 31.823 -0.014 0.000 0.645 23 V HN 0.400 nan 8.190 nan 0.000 0.447 24 E N 0.564 120.753 120.200 -0.018 0.000 2.369 24 E HA 0.401 4.753 4.350 0.003 0.000 0.270 24 E C -0.624 175.963 176.600 -0.020 0.000 0.909 24 E CA -1.116 55.273 56.400 -0.018 0.000 0.775 24 E CB 1.760 31.450 29.700 -0.017 0.000 1.270 24 E HN 0.371 nan 8.360 nan 0.000 0.445 25 R N 1.767 122.257 120.500 -0.016 0.000 2.347 25 R HA 0.333 4.675 4.340 0.003 0.000 0.304 25 R C -1.235 175.062 176.300 -0.006 0.000 1.072 25 R CA -0.212 55.880 56.100 -0.013 0.000 0.980 25 R CB 0.670 30.962 30.300 -0.013 0.000 0.986 25 R HN 0.373 nan 8.270 nan 0.000 0.448 26 V N 3.582 123.485 119.914 -0.018 0.000 2.577 26 V HA 0.212 4.334 4.120 0.003 0.000 0.303 26 V C -0.144 175.954 176.094 0.007 0.000 1.042 26 V CA -0.792 61.495 62.300 -0.020 0.000 0.872 26 V CB 1.792 33.566 31.823 -0.081 0.000 0.998 26 V HN 0.863 nan 8.190 nan 0.000 0.423 27 S N 3.471 119.250 115.700 0.131 0.000 2.580 27 S HA 0.519 4.990 4.470 0.003 0.000 0.274 27 S C -0.357 174.437 174.600 0.323 0.000 1.329 27 S CA -0.228 58.130 58.200 0.263 0.000 1.036 27 S CB 0.257 63.693 63.200 0.394 0.000 0.919 27 S HN 0.411 nan 8.310 nan 0.000 0.515 28 Y N 2.122 122.637 120.300 0.357 0.000 2.459 28 Y HA 0.023 4.575 4.550 0.003 0.000 0.349 28 Y C 1.717 177.879 175.900 0.436 0.000 1.266 28 Y CA 0.212 58.512 58.100 0.333 0.000 1.483 28 Y CB 0.271 38.896 38.460 0.274 0.000 1.362 28 Y HN 0.685 nan 8.280 nan 0.000 0.628 29 D N -0.307 120.431 120.400 0.563 0.000 2.269 29 D HA -0.012 4.630 4.640 0.003 0.000 0.208 29 D C 0.002 176.484 176.300 0.303 0.000 0.963 29 D CA 1.175 55.434 54.000 0.432 0.000 0.864 29 D CB -0.055 40.934 40.800 0.315 0.000 0.936 29 D HN 0.251 nan 8.370 nan 0.000 0.505 30 V N -2.712 117.359 119.914 0.262 0.000 3.206 30 V HA 0.399 4.521 4.120 0.003 0.000 0.305 30 V C -0.183 175.747 176.094 -0.274 0.000 1.257 30 V CA -1.505 60.869 62.300 0.123 0.000 1.057 30 V CB 2.120 33.961 31.823 0.030 0.000 1.075 30 V HN -0.090 nan 8.190 nan 0.000 0.443 31 I N 2.800 122.819 120.570 -0.917 0.000 2.710 31 I HA 0.335 4.507 4.170 0.003 0.000 0.286 31 I C 1.010 176.627 176.117 -0.832 0.000 1.181 31 I CA 0.691 61.005 61.300 -1.643 0.000 1.430 31 I CB 1.181 38.203 38.000 -1.630 0.000 1.367 31 I HN 1.129 nan 8.210 nan 0.000 0.577 32 T N 4.272 118.419 114.554 -0.677 0.000 2.882 32 T HA 0.336 4.688 4.350 0.003 0.000 0.287 32 T C -1.850 172.685 174.700 -0.276 0.000 1.014 32 T CA -1.469 60.438 62.100 -0.322 0.000 1.049 32 T CB 1.153 69.938 68.868 -0.137 0.000 1.001 32 T HN 0.412 nan 8.240 nan 0.000 0.525 33 P HA -0.124 nan 4.420 nan 0.000 0.215 33 P C 1.968 179.201 177.300 -0.112 0.000 1.153 33 P CA 1.043 64.007 63.100 -0.226 0.000 0.853 33 P CB -0.104 31.371 31.700 -0.375 0.000 0.788 34 S N -0.896 114.775 115.700 -0.049 0.000 2.359 34 S HA -0.236 4.236 4.470 0.003 0.000 0.223 34 S C 1.975 176.574 174.600 -0.001 0.000 1.039 34 S CA 1.693 59.891 58.200 -0.004 0.000 1.042 34 S CB -1.048 62.179 63.200 0.046 0.000 0.915 34 S HN 0.096 nan 8.310 nan 0.000 0.439 35 A N 0.997 123.816 122.820 -0.000 0.000 1.930 35 A HA 0.247 4.569 4.320 0.003 0.000 0.217 35 A C 2.403 179.981 177.584 -0.012 0.000 1.175 35 A CA 1.763 53.831 52.037 0.052 0.000 0.627 35 A CB -1.207 17.900 19.000 0.179 0.000 0.815 35 A HN 0.710 nan 8.150 nan 0.000 0.443 36 A N -0.149 122.608 122.820 -0.106 0.000 1.902 36 A HA -0.161 4.161 4.320 0.003 0.000 0.217 36 A C 2.242 179.768 177.584 -0.098 0.000 1.181 36 A CA 1.739 53.706 52.037 -0.116 0.000 0.623 36 A CB -0.479 18.419 19.000 -0.169 0.000 0.818 36 A HN 0.547 nan 8.150 nan 0.000 0.443 37 R N -0.553 119.900 120.500 -0.077 0.000 2.096 37 R HA -0.086 4.256 4.340 0.003 0.000 0.235 37 R C 2.215 178.497 176.300 -0.030 0.000 1.127 37 R CA 1.455 57.527 56.100 -0.046 0.000 0.968 37 R CB -0.660 29.631 30.300 -0.016 0.000 0.861 37 R HN 0.456 nan 8.270 nan 0.000 0.440 38 G N 1.001 109.785 108.800 -0.027 0.000 2.440 38 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 38 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 38 G C 1.440 176.333 174.900 -0.013 0.000 1.154 38 G CA 0.924 46.011 45.100 -0.020 0.000 0.767 38 G HN 0.284 nan 8.290 nan 0.000 0.552 39 I N 0.308 120.865 120.570 -0.021 0.000 2.252 39 I HA -0.094 4.078 4.170 0.003 0.000 0.245 39 I C 2.705 178.777 176.117 -0.076 0.000 1.102 39 I CA 0.593 61.873 61.300 -0.034 0.000 1.385 39 I CB -0.167 37.823 38.000 -0.018 0.000 1.064 39 I HN 0.137 nan 8.210 nan 0.000 0.414 40 L N -0.186 120.953 121.223 -0.140 0.000 2.046 40 L HA -0.195 4.147 4.340 0.003 0.000 0.208 40 L C 2.644 179.520 176.870 0.009 0.000 1.077 40 L CA 1.281 55.967 54.840 -0.257 0.000 0.747 40 L CB -0.678 40.845 42.059 -0.894 0.000 0.896 40 L HN 0.178 nan 8.230 nan 0.000 0.432 41 S N 0.095 115.873 115.700 0.130 0.000 2.399 41 S HA -0.133 4.339 4.470 0.003 0.000 0.231 41 S C 2.178 176.937 174.600 0.266 0.000 1.022 41 S CA 1.085 59.480 58.200 0.324 0.000 0.983 41 S CB -0.255 62.983 63.200 0.064 0.000 0.803 41 S HN 0.492 nan 8.310 nan 0.000 0.480 42 A N 1.275 124.186 122.820 0.152 0.000 1.969 42 A HA 0.006 4.328 4.320 0.003 0.000 0.218 42 A C 2.015 179.717 177.584 0.197 0.000 1.169 42 A CA 1.007 53.140 52.037 0.161 0.000 0.635 42 A CB -0.539 18.500 19.000 0.066 0.000 0.810 42 A HN 0.498 nan 8.150 nan 0.000 0.445 43 I N -2.311 118.324 120.570 0.108 0.000 2.277 43 I HA -0.031 4.141 4.170 0.003 0.000 0.243 43 I C 1.027 177.320 176.117 0.293 0.000 1.094 43 I CA 1.037 62.361 61.300 0.040 0.000 1.393 43 I CB -0.041 37.749 38.000 -0.350 0.000 1.078 43 I HN 0.508 nan 8.210 nan 0.000 0.417 44 H N -1.275 118.035 119.070 0.401 0.000 3.042 44 H HA 0.360 4.917 4.556 0.003 0.000 0.345 44 H C -1.991 173.751 175.328 0.689 0.000 1.052 44 H CA -1.050 55.285 56.048 0.480 0.000 1.311 44 H CB 1.179 31.257 29.762 0.527 0.000 1.810 44 H HN 0.089 nan 8.280 nan 0.000 0.505 45 W N 4.647 125.716 121.300 -0.385 0.000 3.213 45 W HA 0.655 5.317 4.660 0.003 0.000 0.318 45 W C -1.875 174.347 176.519 -0.495 0.000 1.248 45 W CA 0.036 57.151 57.345 -0.385 0.000 1.187 45 W CB 0.920 30.339 29.460 -0.068 0.000 1.403 45 W HN 0.884 nan 8.180 nan 0.000 0.556 46 K N 3.665 123.175 120.400 -1.483 0.000 2.532 46 K HA 0.586 4.907 4.320 0.003 0.000 0.265 46 K C -2.768 172.680 176.600 -1.919 0.000 0.948 46 K CA -0.896 54.603 56.287 -1.313 0.000 0.842 46 K CB 1.354 33.516 32.500 -0.563 0.000 1.392 46 K HN 0.268 nan 8.250 nan 0.000 0.436 47 P HA -0.105 nan 4.420 nan 0.000 0.222 47 P C 1.310 178.289 177.300 -0.534 0.000 1.147 47 P CA 1.610 64.216 63.100 -0.822 0.000 0.790 47 P CB 0.077 31.573 31.700 -0.340 0.000 0.780 48 A N -0.145 122.353 122.820 -0.537 0.000 2.019 48 A HA -0.027 4.294 4.320 0.003 0.000 0.219 48 A C 1.396 178.697 177.584 -0.472 0.000 1.164 48 A CA 0.982 52.784 52.037 -0.392 0.000 0.644 48 A CB -1.129 17.712 19.000 -0.264 0.000 0.805 48 A HN 0.393 nan 8.150 nan 0.000 0.449 49 I N -4.737 115.410 120.570 -0.705 0.000 2.846 49 I HA 0.625 4.797 4.170 0.003 0.000 0.307 49 I C -0.970 174.895 176.117 -0.420 0.000 1.053 49 I CA -1.160 59.757 61.300 -0.639 0.000 1.050 49 I CB 2.163 39.598 38.000 -0.941 0.000 1.239 49 I HN 0.000 nan 8.210 nan 0.000 0.439 50 N N 2.561 121.074 118.700 -0.312 0.000 2.258 50 N HA 0.438 5.180 4.740 0.003 0.000 0.299 50 N C -1.915 173.446 175.510 -0.249 0.000 1.047 50 N CA -0.545 52.431 53.050 -0.124 0.000 0.814 50 N CB 1.534 40.007 38.487 -0.022 0.000 1.413 50 N HN 0.537 nan 8.380 nan 0.000 0.478 51 W N 1.797 123.088 121.300 -0.014 0.000 2.311 51 W HA 0.396 5.058 4.660 0.004 0.000 0.310 51 W C -0.355 176.056 176.519 -0.180 0.000 1.274 51 W CA -0.647 56.629 57.345 -0.115 0.000 1.215 51 W CB 0.728 30.133 29.460 -0.091 0.000 1.227 51 W HN 0.015 nan 8.180 nan 0.000 0.523 52 V N 6.415 126.305 119.914 -0.039 0.000 2.384 52 V HA 0.259 4.381 4.120 0.003 0.000 0.287 52 V C 0.202 176.217 176.094 -0.131 0.000 1.020 52 V CA -1.039 61.156 62.300 -0.174 0.000 0.850 52 V CB 0.802 32.377 31.823 -0.414 0.000 0.987 52 V HN 0.241 nan 8.190 nan 0.000 0.436 53 I N 4.091 124.630 120.570 -0.052 0.000 2.441 53 I HA 0.265 4.437 4.170 0.003 0.000 0.287 53 I C 0.901 176.998 176.117 -0.034 0.000 1.049 53 I CA 0.256 61.519 61.300 -0.062 0.000 1.381 53 I CB 1.024 38.955 38.000 -0.116 0.000 1.409 53 I HN 0.643 nan 8.210 nan 0.000 0.523 54 D N 4.912 125.317 120.400 0.009 0.000 2.615 54 D HA 0.133 4.775 4.640 0.003 0.000 0.259 54 D C 0.335 176.613 176.300 -0.036 0.000 0.999 54 D CA 0.806 54.829 54.000 0.038 0.000 0.938 54 D CB 0.922 41.800 40.800 0.130 0.000 1.121 54 D HN 0.475 nan 8.370 nan 0.000 0.487 55 K N 0.335 120.708 120.400 -0.044 0.000 2.502 55 K HA 0.590 4.911 4.320 0.003 0.000 0.257 55 K C -0.996 175.536 176.600 -0.112 0.000 0.938 55 K CA -0.534 55.670 56.287 -0.138 0.000 0.819 55 K CB 3.113 35.479 32.500 -0.223 0.000 1.333 55 K HN -0.169 nan 8.250 nan 0.000 0.434 56 I N 2.818 123.285 120.570 -0.172 0.000 2.410 56 I HA 0.277 4.449 4.170 0.003 0.000 0.286 56 I C -1.116 174.953 176.117 -0.081 0.000 1.009 56 I CA -0.771 60.489 61.300 -0.065 0.000 1.111 56 I CB 0.884 38.815 38.000 -0.115 0.000 1.262 56 I HN 0.460 nan 8.210 nan 0.000 0.443 57 Y N 5.425 125.774 120.300 0.082 0.000 2.327 57 Y HA 0.392 4.943 4.550 0.003 0.000 0.336 57 Y C 0.190 176.208 175.900 0.196 0.000 1.035 57 Y CA -0.752 57.406 58.100 0.097 0.000 1.165 57 Y CB 1.172 39.683 38.460 0.085 0.000 1.181 57 Y HN 0.191 nan 8.280 nan 0.000 0.494 58 V N 6.073 126.158 119.914 0.285 0.000 2.350 58 V HA 0.141 4.263 4.120 0.003 0.000 0.276 58 V C 0.553 176.746 176.094 0.165 0.000 1.028 58 V CA -0.306 62.158 62.300 0.273 0.000 0.860 58 V CB 1.039 32.993 31.823 0.219 0.000 0.990 58 V HN 0.874 nan 8.190 nan 0.000 0.453 59 L N 3.173 124.442 121.223 0.076 0.000 2.408 59 L HA 0.326 4.668 4.340 0.003 0.000 0.215 59 L C 0.885 177.766 176.870 0.020 0.000 1.081 59 L CA 0.606 55.483 54.840 0.062 0.000 0.840 59 L CB 0.098 42.184 42.059 0.046 0.000 1.002 59 L HN 0.485 nan 8.230 nan 0.000 0.468 60 K N 0.143 120.522 120.400 -0.035 0.000 2.375 60 K HA 0.429 4.751 4.320 0.003 0.000 0.249 60 K C -2.517 174.067 176.600 -0.027 0.000 0.942 60 K CA -2.000 54.262 56.287 -0.043 0.000 0.806 60 K CB 1.925 34.373 32.500 -0.086 0.000 1.227 60 K HN -0.312 nan 8.250 nan 0.000 0.430 61 P HA 0.014 nan 4.420 nan 0.000 0.265 61 P C -0.504 176.771 177.300 -0.042 0.000 1.193 61 P CA 0.142 63.237 63.100 -0.008 0.000 0.765 61 P CB 0.264 31.958 31.700 -0.009 0.000 0.823 62 I N 4.306 124.857 120.570 -0.031 0.000 2.494 62 I HA 0.098 4.270 4.170 0.003 0.000 0.289 62 I C 1.114 177.125 176.117 -0.176 0.000 1.106 62 I CA 0.602 61.839 61.300 -0.104 0.000 1.369 62 I CB -0.263 37.725 38.000 -0.019 0.000 1.410 62 I HN 0.204 nan 8.210 nan 0.000 0.523 63 R N 5.469 125.776 120.500 -0.321 0.000 2.651 63 R HA 0.642 4.984 4.340 0.003 0.000 0.278 63 R C -1.502 174.571 176.300 -0.380 0.000 1.010 63 R CA -0.760 55.199 56.100 -0.236 0.000 0.896 63 R CB 2.374 32.623 30.300 -0.086 0.000 1.211 63 R HN 0.278 nan 8.270 nan 0.000 0.456 64 F N 0.381 120.376 119.950 0.075 0.000 2.561 64 F HA 0.470 4.999 4.527 0.002 0.000 0.321 64 F C 0.061 175.911 175.800 0.083 0.000 1.065 64 F CA -0.659 57.393 58.000 0.087 0.000 0.934 64 F CB 2.224 41.273 39.000 0.082 0.000 1.215 64 F HN 0.355 nan 8.300 nan 0.000 0.471 65 E N 0.578 120.962 120.200 0.306 0.000 2.308 65 E HA 0.313 4.664 4.350 0.003 0.000 0.275 65 E C -1.538 175.164 176.600 0.170 0.000 0.890 65 E CA -0.579 55.945 56.400 0.206 0.000 0.754 65 E CB 2.017 31.839 29.700 0.204 0.000 1.207 65 E HN 0.512 nan 8.360 nan 0.000 0.426 66 S N 2.914 118.682 115.700 0.113 0.000 2.481 66 S HA 0.391 4.863 4.470 0.003 0.000 0.276 66 S C -0.324 174.308 174.600 0.052 0.000 1.247 66 S CA -0.434 57.810 58.200 0.074 0.000 1.053 66 S CB 0.136 63.364 63.200 0.047 0.000 0.925 66 S HN 0.411 nan 8.310 nan 0.000 0.491 67 V N 1.573 121.508 119.914 0.035 0.000 3.040 67 V HA 0.962 5.084 4.120 0.003 0.000 0.312 67 V C 0.119 176.209 176.094 -0.006 0.000 1.115 67 V CA -1.268 61.031 62.300 -0.002 0.000 0.998 67 V CB 1.058 32.845 31.823 -0.060 0.000 1.042 67 V HN 0.979 nan 8.190 nan 0.000 0.433 68 R N 1.750 122.239 120.500 -0.018 0.000 2.389 68 R HA 0.590 4.932 4.340 0.003 0.000 0.295 68 R C 0.180 176.461 176.300 -0.032 0.000 1.075 68 R CA -0.383 55.705 56.100 -0.019 0.000 1.005 68 R CB 0.046 30.336 30.300 -0.016 0.000 0.987 68 R HN 0.896 nan 8.270 nan 0.000 0.452 69 R N 1.128 121.607 120.500 -0.036 0.000 2.297 69 R HA 0.407 4.748 4.340 0.003 0.000 0.308 69 R C 0.474 176.745 176.300 -0.049 0.000 1.029 69 R CA 0.565 56.632 56.100 -0.055 0.000 0.929 69 R CB 1.261 31.528 30.300 -0.055 0.000 1.046 69 R HN 0.954 nan 8.270 nan 0.000 0.461 105 A N 0.186 122.999 122.820 -0.013 0.000 2.515 105 A HA 1.066 5.387 4.320 0.003 0.000 0.296 105 A C -0.521 177.060 177.584 -0.004 0.000 1.094 105 A CA -0.230 51.803 52.037 -0.007 0.000 0.718 105 A CB 1.679 20.679 19.000 0.000 0.000 1.307 105 A HN 2.521 nan 8.150 nan 0.000 0.408 106 A N 0.022 122.848 122.820 0.009 0.000 2.498 106 A HA 0.801 5.123 4.320 0.003 0.000 0.298 106 A C -0.433 177.186 177.584 0.058 0.000 1.075 106 A CA -0.462 51.589 52.037 0.024 0.000 0.714 106 A CB 1.262 20.276 19.000 0.022 0.000 1.299 106 A HN 0.855 nan 8.150 nan 0.000 0.407 107 T N 1.919 116.512 114.554 0.066 0.000 2.753 107 T HA 0.534 4.886 4.350 0.003 0.000 0.297 107 T C 0.038 174.870 174.700 0.221 0.000 0.981 107 T CA -0.165 62.002 62.100 0.110 0.000 0.956 107 T CB 0.301 69.181 68.868 0.020 0.000 0.936 107 T HN 1.386 nan 8.240 nan 0.000 0.463 108 V N 2.313 122.403 119.914 0.293 0.000 2.960 108 V HA 0.708 4.830 4.120 0.003 0.000 0.315 108 V C -0.272 176.020 176.094 0.330 0.000 1.087 108 V CA -1.408 61.084 62.300 0.320 0.000 0.982 108 V CB 1.329 33.331 31.823 0.297 0.000 1.039 108 V HN 0.729 nan 8.190 nan 0.000 0.437 109 L N 2.397 123.738 121.223 0.198 0.000 2.439 109 L HA 0.460 4.802 4.340 0.003 0.000 0.269 109 L C 0.354 177.225 176.870 0.002 0.000 1.179 109 L CA 0.120 54.950 54.840 -0.017 0.000 0.828 109 L CB 0.675 42.742 42.059 0.012 0.000 1.106 109 L HN 0.802 nan 8.230 nan 0.000 0.467 110 K N 2.301 122.649 120.400 -0.086 0.000 2.270 110 K HA 0.192 4.513 4.320 0.003 0.000 0.255 110 K C -1.151 175.327 176.600 -0.203 0.000 0.936 110 K CA -0.588 55.597 56.287 -0.170 0.000 0.809 110 K CB 1.118 33.559 32.500 -0.099 0.000 1.131 110 K HN 0.569 nan 8.250 nan 0.000 0.427 111 D N 1.661 121.895 120.400 -0.276 0.000 2.956 111 D HA -0.144 4.498 4.640 0.003 0.000 0.240 111 D C -0.308 175.915 176.300 -0.128 0.000 1.141 111 D CA 1.095 54.983 54.000 -0.187 0.000 0.820 111 D CB -1.154 39.551 40.800 -0.158 0.000 0.988 111 D HN 0.350 nan 8.370 nan 0.000 0.417 112 V N -2.432 117.420 119.914 -0.104 0.000 2.850 112 V HA 0.963 5.085 4.120 0.003 0.000 0.315 112 V C 0.151 176.149 176.094 -0.160 0.000 1.064 112 V CA -0.281 61.919 62.300 -0.167 0.000 0.979 112 V CB 2.413 34.199 31.823 -0.063 0.000 1.039 112 V HN 0.676 nan 8.190 nan 0.000 0.452 113 A N 2.417 124.995 122.820 -0.403 0.000 2.540 113 A HA 0.869 5.191 4.320 0.003 0.000 0.297 113 A C -1.697 175.641 177.584 -0.410 0.000 1.056 113 A CA -0.569 51.357 52.037 -0.185 0.000 0.700 113 A CB 1.296 20.355 19.000 0.097 0.000 1.280 113 A HN 1.024 nan 8.150 nan 0.000 0.398 114 Y N -0.153 120.335 120.300 0.313 0.000 2.609 114 Y HA 0.666 5.218 4.550 0.003 0.000 0.342 114 Y C -0.076 176.025 175.900 0.336 0.000 1.058 114 Y CA -1.184 57.078 58.100 0.270 0.000 1.055 114 Y CB 2.109 40.680 38.460 0.185 0.000 1.292 114 Y HN 0.456 nan 8.280 nan 0.000 0.476 115 V N 3.639 123.824 119.914 0.451 0.000 2.459 115 V HA 0.399 4.521 4.120 0.003 0.000 0.295 115 V C -0.639 175.671 176.094 0.360 0.000 1.029 115 V CA -0.730 61.773 62.300 0.339 0.000 0.874 115 V CB 1.495 33.359 31.823 0.067 0.000 0.985 115 V HN 0.443 nan 8.190 nan 0.000 0.438 116 I N 3.872 124.583 120.570 0.236 0.000 2.321 116 I HA 0.461 4.633 4.170 0.003 0.000 0.291 116 I C 0.142 176.325 176.117 0.110 0.000 0.998 116 I CA -0.351 61.026 61.300 0.128 0.000 1.227 116 I CB 1.340 39.356 38.000 0.026 0.000 1.368 116 I HN 0.758 nan 8.210 nan 0.000 0.466 117 E N 5.006 125.283 120.200 0.129 0.000 2.158 117 E HA 0.763 5.115 4.350 0.003 0.000 0.271 117 E C -1.290 175.344 176.600 0.056 0.000 0.911 117 E CA -0.523 55.950 56.400 0.121 0.000 0.767 117 E CB 1.882 31.722 29.700 0.234 0.000 1.120 117 E HN 0.795 nan 8.360 nan 0.000 0.405 118 A N 4.029 126.871 122.820 0.037 0.000 2.609 118 A HA 0.582 4.903 4.320 0.003 0.000 0.291 118 A C -1.526 176.161 177.584 0.172 0.000 1.096 118 A CA -0.818 51.243 52.037 0.039 0.000 0.684 118 A CB 1.349 20.280 19.000 -0.116 0.000 1.282 118 A HN 0.806 nan 8.150 nan 0.000 0.412 119 H N -0.562 118.611 119.070 0.171 0.000 2.949 119 H HA 0.861 5.419 4.556 0.003 0.000 0.356 119 H C -0.582 174.900 175.328 0.257 0.000 1.212 119 H CA -0.439 55.734 56.048 0.210 0.000 1.136 119 H CB 1.569 31.397 29.762 0.111 0.000 1.869 119 H HN 1.058 nan 8.280 nan 0.000 0.556 120 A N 1.161 124.072 122.820 0.151 0.000 2.312 120 A HA 0.543 4.865 4.320 0.003 0.000 0.326 120 A C -0.566 176.988 177.584 -0.050 0.000 1.172 120 A CA -0.602 51.318 52.037 -0.196 0.000 0.821 120 A CB 1.301 20.036 19.000 -0.442 0.000 1.166 120 A HN 0.491 nan 8.150 nan 0.000 0.493 121 V N 3.946 123.774 119.914 -0.144 0.000 2.769 121 V HA 0.583 4.704 4.120 0.003 0.000 0.312 121 V C -0.640 175.366 176.094 -0.146 0.000 1.061 121 V CA -1.088 61.176 62.300 -0.060 0.000 0.931 121 V CB 1.837 33.657 31.823 -0.006 0.000 1.010 121 V HN 0.903 nan 8.190 nan 0.000 0.433 122 M N 4.607 124.144 119.600 -0.105 0.000 2.211 122 M HA 0.347 4.828 4.480 0.003 0.000 0.356 122 M C 0.429 176.661 176.300 -0.113 0.000 1.216 122 M CA 0.030 55.251 55.300 -0.132 0.000 1.134 122 M CB 0.541 33.090 32.600 -0.084 0.000 1.564 122 M HN 0.890 nan 8.290 nan 0.000 0.463 123 T N -1.279 113.193 114.554 -0.135 0.000 2.881 123 T HA 0.319 4.670 4.350 0.003 0.000 0.278 123 T C 1.260 175.910 174.700 -0.082 0.000 0.982 123 T CA -0.246 61.795 62.100 -0.099 0.000 0.989 123 T CB 0.646 69.454 68.868 -0.099 0.000 1.058 123 T HN 0.697 nan 8.240 nan 0.000 0.529 124 S N -0.657 115.004 115.700 -0.065 0.000 2.469 124 S HA -0.019 4.453 4.470 0.003 0.000 0.238 124 S C 1.692 176.260 174.600 -0.053 0.000 0.998 124 S CA 0.825 58.992 58.200 -0.055 0.000 0.957 124 S CB -1.036 62.135 63.200 -0.048 0.000 0.764 124 S HN 1.093 nan 8.310 nan 0.000 0.514 125 K N 0.604 120.966 120.400 -0.063 0.000 2.520 125 K HA 0.765 5.087 4.320 0.003 0.000 0.205 125 K C 0.440 176.989 176.600 -0.086 0.000 1.035 125 K CA 0.227 56.474 56.287 -0.066 0.000 1.188 125 K CB -0.749 31.713 32.500 -0.064 0.000 0.894 125 K HN 0.772 nan 8.250 nan 0.000 0.497 126 A N 0.020 122.790 122.820 -0.083 0.000 2.282 126 A HA 0.729 5.051 4.320 0.003 0.000 0.319 126 A C 0.910 178.463 177.584 -0.051 0.000 1.121 126 A CA -0.161 51.828 52.037 -0.080 0.000 0.836 126 A CB 0.509 19.457 19.000 -0.086 0.000 1.146 126 A HN 0.682 nan 8.150 nan 0.000 0.494 127 G N -1.054 107.723 108.800 -0.038 0.000 2.353 127 G HA2 0.465 4.427 3.960 0.003 0.000 0.239 127 G HA3 0.465 4.427 3.960 0.003 0.000 0.239 127 G C 1.048 175.933 174.900 -0.026 0.000 1.295 127 G CA 0.185 45.268 45.100 -0.028 0.000 0.884 127 G HN 1.708 nan 8.290 nan 0.000 0.537 128 V N 1.268 121.168 119.914 -0.024 0.000 2.317 128 V HA -0.102 4.020 4.120 0.003 0.000 0.251 128 V C 2.282 178.364 176.094 -0.019 0.000 1.065 128 V CA 3.568 65.855 62.300 -0.022 0.000 1.049 128 V CB -0.917 30.895 31.823 -0.019 0.000 0.651 128 V HN 0.866 nan 8.190 nan 0.000 0.450 129 D N -0.939 119.451 120.400 -0.017 0.000 2.398 129 D HA 0.342 4.983 4.640 0.003 0.000 0.210 129 D C 0.920 177.213 176.300 -0.012 0.000 1.094 129 D CA 0.389 54.380 54.000 -0.014 0.000 0.839 129 D CB -0.018 40.774 40.800 -0.013 0.000 0.963 129 D HN 0.799 nan 8.370 nan 0.000 0.506 130 E N 1.058 121.251 120.200 -0.012 0.000 2.415 130 E HA 0.204 4.555 4.350 0.003 0.000 0.262 130 E C 0.027 176.630 176.600 0.005 0.000 1.038 130 E CA -0.246 56.153 56.400 -0.003 0.000 0.921 130 E CB 0.549 30.253 29.700 0.006 0.000 0.950 130 E HN 0.640 nan 8.360 nan 0.000 0.438 131 N N 0.989 119.700 118.700 0.019 0.000 2.966 131 N HA 0.084 4.826 4.740 0.003 0.000 0.314 131 N C 0.322 175.874 175.510 0.070 0.000 1.397 131 N CA -0.059 53.007 53.050 0.026 0.000 0.776 131 N CB 0.909 39.404 38.487 0.014 0.000 1.576 131 N HN 0.433 nan 8.380 nan 0.000 0.592 132 T N -4.027 110.562 114.554 0.058 0.000 3.088 132 T HA 0.011 4.363 4.350 0.003 0.000 0.259 132 T C 1.269 176.029 174.700 0.101 0.000 1.122 132 T CA 1.250 63.401 62.100 0.085 0.000 1.095 132 T CB -0.772 68.122 68.868 0.045 0.000 0.930 132 T HN 0.519 nan 8.240 nan 0.000 0.508 133 T N 1.782 116.369 114.554 0.056 0.000 2.684 133 T HA -0.027 4.325 4.350 0.003 0.000 0.267 133 T C 2.584 177.293 174.700 0.015 0.000 1.036 133 T CA 2.127 64.251 62.100 0.040 0.000 1.148 133 T CB -0.660 68.219 68.868 0.018 0.000 0.863 133 T HN 0.715 nan 8.240 nan 0.000 0.436 134 K N 1.572 121.936 120.400 -0.061 0.000 2.097 134 K HA -0.163 4.159 4.320 0.003 0.000 0.206 134 K C 2.038 178.534 176.600 -0.172 0.000 1.049 134 K CA 1.555 57.751 56.287 -0.153 0.000 0.933 134 K CB -1.275 31.064 32.500 -0.269 0.000 0.717 134 K HN 0.610 nan 8.250 nan 0.000 0.442 135 H N 0.144 119.225 119.070 0.018 0.000 2.326 135 H HA 0.036 4.594 4.556 0.003 0.000 0.301 135 H C 2.260 177.689 175.328 0.168 0.000 1.081 135 H CA 1.463 57.559 56.048 0.080 0.000 1.334 135 H CB -0.080 29.701 29.762 0.032 0.000 1.385 135 H HN 0.252 nan 8.280 nan 0.000 0.504 136 I N 1.249 121.990 120.570 0.285 0.000 2.127 136 I HA -0.244 3.927 4.170 0.003 0.000 0.241 136 I C 2.870 179.148 176.117 0.269 0.000 1.075 136 I CA 1.753 63.251 61.300 0.330 0.000 1.334 136 I CB -1.347 36.791 38.000 0.231 0.000 1.040 136 I HN 0.372 nan 8.210 nan 0.000 0.405 137 E N 0.753 121.035 120.200 0.137 0.000 2.085 137 E HA -0.287 4.065 4.350 0.003 0.000 0.194 137 E C 2.157 178.782 176.600 0.042 0.000 0.994 137 E CA 1.830 58.278 56.400 0.081 0.000 0.801 137 E CB -0.827 28.888 29.700 0.026 0.000 0.743 137 E HN 0.565 nan 8.360 nan 0.000 0.453 138 M N -1.176 118.396 119.600 -0.046 0.000 2.117 138 M HA 0.030 4.511 4.480 0.003 0.000 0.262 138 M C 2.231 178.466 176.300 -0.108 0.000 1.065 138 M CA 2.090 57.283 55.300 -0.178 0.000 1.114 138 M CB -0.155 32.162 32.600 -0.471 0.000 1.361 138 M HN 0.452 nan 8.290 nan 0.000 0.408 139 F N 1.009 120.922 119.950 -0.063 0.000 2.095 139 F HA -0.250 4.279 4.527 0.003 0.000 0.298 139 F C 1.901 177.744 175.800 0.073 0.000 1.104 139 F CA 2.024 60.103 58.000 0.132 0.000 1.232 139 F CB -0.221 38.992 39.000 0.354 0.000 0.987 139 F HN 0.043 nan 8.300 nan 0.000 0.475 140 K N -0.153 120.384 120.400 0.230 0.000 2.057 140 K HA -0.177 4.145 4.320 0.003 0.000 0.207 140 K C 2.278 178.871 176.600 -0.012 0.000 1.049 140 K CA 1.492 57.853 56.287 0.123 0.000 0.931 140 K CB -0.291 32.328 32.500 0.198 0.000 0.714 140 K HN 0.223 nan 8.250 nan 0.000 0.440 141 R N 1.140 121.636 120.500 -0.006 0.000 2.070 141 R HA -0.062 4.280 4.340 0.003 0.000 0.233 141 R C 2.316 178.598 176.300 -0.030 0.000 1.137 141 R CA 1.364 57.458 56.100 -0.010 0.000 0.945 141 R CB 0.041 30.334 30.300 -0.012 0.000 0.845 141 R HN 0.075 nan 8.270 nan 0.000 0.430 142 R N -0.126 120.333 120.500 -0.068 0.000 2.103 142 R HA -0.173 4.169 4.340 0.003 0.000 0.242 142 R C 2.242 178.504 176.300 -0.062 0.000 1.142 142 R CA 1.602 57.668 56.100 -0.057 0.000 0.960 142 R CB -0.538 29.718 30.300 -0.072 0.000 0.858 142 R HN 0.308 nan 8.270 nan 0.000 0.439 143 A N 1.194 123.878 122.820 -0.227 0.000 1.930 143 A HA -0.087 4.235 4.320 0.003 0.000 0.217 143 A C 2.273 179.918 177.584 0.102 0.000 1.175 143 A CA 0.938 52.900 52.037 -0.126 0.000 0.627 143 A CB -0.463 18.268 19.000 -0.448 0.000 0.815 143 A HN 0.182 nan 8.150 nan 0.000 0.443 144 L N -0.643 120.607 121.223 0.044 0.000 2.131 144 L HA -0.188 4.153 4.340 0.003 0.000 0.210 144 L C 3.046 179.956 176.870 0.067 0.000 1.092 144 L CA 1.578 56.460 54.840 0.071 0.000 0.759 144 L CB -0.374 41.716 42.059 0.051 0.000 0.903 144 L HN 0.512 nan 8.230 nan 0.000 0.435 145 K N 0.028 120.464 120.400 0.060 0.000 2.486 145 K HA 0.181 4.503 4.320 0.003 0.000 0.194 145 K C 1.456 178.079 176.600 0.038 0.000 1.033 145 K CA 0.734 57.049 56.287 0.047 0.000 1.004 145 K CB -0.876 31.651 32.500 0.046 0.000 0.798 145 K HN 0.505 nan 8.250 nan 0.000 0.495 146 G N -1.701 107.135 108.800 0.060 0.000 2.198 146 G HA2 -0.006 3.956 3.960 0.003 0.000 0.260 146 G HA3 -0.006 3.956 3.960 0.003 0.000 0.260 146 G C 0.329 175.259 174.900 0.051 0.000 1.025 146 G CA 1.137 46.201 45.100 -0.060 0.000 0.769 146 G HN 1.438 nan 8.290 nan 0.000 0.507 147 Q N -1.332 118.584 119.800 0.193 0.000 2.214 147 Q HA 0.849 5.191 4.340 0.003 0.000 0.251 147 Q C 0.526 176.703 176.000 0.295 0.000 0.936 147 Q CA 0.101 56.017 55.803 0.189 0.000 0.894 147 Q CB 1.880 30.689 28.738 0.117 0.000 1.252 147 Q HN 2.110 nan 8.270 nan 0.000 0.448 148 C N -1.420 118.026 119.300 0.244 0.000 3.239 148 C HA 0.747 5.209 4.460 0.003 0.000 0.329 148 C C 0.894 176.026 174.990 0.237 0.000 1.252 148 C CA -0.685 58.470 59.018 0.228 0.000 1.323 148 C CB -0.024 27.877 27.740 0.270 0.000 1.663 148 C HN 1.031 nan 8.230 nan 0.000 0.487 149 F N 2.345 122.353 119.950 0.096 0.000 2.074 149 F HA 0.136 4.665 4.527 0.003 0.000 0.293 149 F C 1.179 177.026 175.800 0.078 0.000 1.116 149 F CA 1.915 59.973 58.000 0.096 0.000 1.212 149 F CB -0.040 39.033 39.000 0.122 0.000 0.998 149 F HN 0.821 nan 8.300 nan 0.000 0.471 150 Q N 0.385 120.134 119.800 -0.084 0.000 2.345 150 Q HA 0.379 4.721 4.340 0.003 0.000 0.268 150 Q C -0.956 175.044 176.000 -0.000 0.000 1.054 150 Q CA -1.240 54.475 55.803 -0.148 0.000 0.835 150 Q CB 1.541 30.182 28.738 -0.161 0.000 1.339 150 Q HN 0.193 nan 8.270 nan 0.000 0.447 151 Q N 3.026 122.825 119.800 -0.002 0.000 2.255 151 Q HA 0.123 4.465 4.340 0.003 0.000 0.280 151 Q C -2.158 173.874 176.000 0.052 0.000 1.068 151 Q CA -0.962 54.871 55.803 0.051 0.000 0.911 151 Q CB 0.458 29.210 28.738 0.023 0.000 1.157 151 Q HN 0.379 nan 8.270 nan 0.000 0.380 152 P HA 0.137 nan 4.420 nan 0.000 0.274 152 P C -0.897 176.431 177.300 0.047 0.000 1.231 152 P CA -0.366 62.771 63.100 0.061 0.000 0.790 152 P CB 0.900 32.634 31.700 0.056 0.000 0.951 153 C N 2.395 121.724 119.300 0.049 0.000 2.802 153 C HA 0.457 4.918 4.460 0.003 0.000 0.307 153 C C 0.690 175.745 174.990 0.108 0.000 1.222 153 C CA -0.603 58.447 59.018 0.052 0.000 1.580 153 C CB 1.522 29.279 27.740 0.029 0.000 2.119 153 C HN 0.504 nan 8.230 nan 0.000 0.479 154 M N 2.802 122.472 119.600 0.117 0.000 3.561 154 M HA 0.242 4.723 4.480 0.003 0.000 0.230 154 M C 1.276 177.511 176.300 -0.107 0.000 1.387 154 M CA 0.659 56.039 55.300 0.133 0.000 1.570 154 M CB -0.910 31.753 32.600 0.106 0.000 1.057 154 M HN 1.224 nan 8.290 nan 0.000 0.607 155 G N 1.078 109.915 108.800 0.062 0.000 2.383 155 G HA2 -0.230 3.732 3.960 0.003 0.000 0.229 155 G HA3 -0.230 3.732 3.960 0.003 0.000 0.229 155 G C 0.059 174.952 174.900 -0.010 0.000 1.089 155 G CA 0.229 45.347 45.100 0.031 0.000 0.640 155 G HN 0.699 nan 8.290 nan 0.000 0.510 156 V N -4.128 115.738 119.914 -0.080 0.000 3.007 156 V HA 0.942 5.064 4.120 0.003 0.000 0.311 156 V C 1.174 177.171 176.094 -0.162 0.000 1.120 156 V CA 0.401 62.611 62.300 -0.149 0.000 0.980 156 V CB 0.797 32.451 31.823 -0.281 0.000 1.033 156 V HN 1.348 nan 8.190 nan 0.000 0.429 157 R N 0.798 121.210 120.500 -0.147 0.000 2.139 157 R HA -0.038 4.304 4.340 0.003 0.000 0.243 157 R C 1.987 178.212 176.300 -0.126 0.000 1.145 157 R CA 2.907 58.941 56.100 -0.110 0.000 0.976 157 R CB -1.774 28.469 30.300 -0.096 0.000 0.866 157 R HN 1.506 nan 8.270 nan 0.000 0.449 158 E N -0.487 119.563 120.200 -0.250 0.000 2.478 158 E HA 0.224 4.575 4.350 0.003 0.000 0.198 158 E C -0.071 176.519 176.600 -0.016 0.000 1.046 158 E CA 0.320 56.589 56.400 -0.219 0.000 0.870 158 E CB -0.044 29.432 29.700 -0.372 0.000 0.818 158 E HN 0.607 nan 8.360 nan 0.000 0.527 159 F N 0.919 120.840 119.950 -0.049 0.000 2.366 159 F HA 0.394 4.923 4.527 0.003 0.000 0.366 159 F C -2.494 173.259 175.800 -0.079 0.000 1.096 159 F CA -3.987 53.988 58.000 -0.041 0.000 1.060 159 F CB 1.884 40.862 39.000 -0.037 0.000 1.282 159 F HN -0.135 nan 8.300 nan 0.000 0.450 160 P HA 0.305 nan 4.420 nan 0.000 0.275 160 P C -0.806 176.336 177.300 -0.263 0.000 1.228 160 P CA -0.406 62.636 63.100 -0.096 0.000 0.786 160 P CB 1.247 32.865 31.700 -0.137 0.000 0.927 161 A N 2.893 125.594 122.820 -0.198 0.000 2.252 161 A HA 0.366 4.687 4.320 0.003 0.000 0.309 161 A C -0.291 177.087 177.584 -0.344 0.000 1.285 161 A CA -0.480 51.423 52.037 -0.223 0.000 0.900 161 A CB -0.585 18.416 19.000 0.001 0.000 1.157 161 A HN 0.610 nan 8.150 nan 0.000 0.536 162 H N 0.970 119.726 119.070 -0.524 0.000 2.551 162 H HA 0.556 5.114 4.556 0.002 0.000 0.358 162 H C -0.410 174.212 175.328 -1.177 0.000 1.151 162 H CA 0.473 55.939 56.048 -0.970 0.000 1.374 162 H CB 0.882 29.806 29.762 -1.396 0.000 1.473 162 H HN 0.729 nan 8.280 nan 0.000 0.574 163 F N -0.756 118.705 119.950 -0.816 0.000 2.668 163 F HA 0.801 5.330 4.527 0.004 0.000 0.309 163 F C -1.609 174.150 175.800 -0.068 0.000 1.117 163 F CA -1.325 56.408 58.000 -0.445 0.000 0.951 163 F CB 1.185 40.083 39.000 -0.170 0.000 1.323 163 F HN 0.645 nan 8.300 nan 0.000 0.451 164 A N 2.584 125.699 122.820 0.491 0.000 2.488 164 A HA 0.629 4.951 4.320 0.003 0.000 0.295 164 A C -1.833 175.996 177.584 0.407 0.000 1.045 164 A CA -0.754 51.556 52.037 0.455 0.000 0.703 164 A CB 1.317 20.627 19.000 0.516 0.000 1.271 164 A HN 1.148 nan 8.150 nan 0.000 0.400 165 L N 2.770 124.174 121.223 0.302 0.000 2.485 165 L HA 0.309 4.651 4.340 0.003 0.000 0.275 165 L C -0.243 176.754 176.870 0.212 0.000 1.207 165 L CA 0.406 55.392 54.840 0.243 0.000 0.855 165 L CB 0.206 42.373 42.059 0.180 0.000 1.114 165 L HN 0.554 nan 8.230 nan 0.000 0.485 166 I N 4.632 125.312 120.570 0.184 0.000 2.347 166 I HA 0.179 4.351 4.170 0.003 0.000 0.283 166 I C 0.048 176.225 176.117 0.100 0.000 1.058 166 I CA -0.455 60.914 61.300 0.115 0.000 1.202 166 I CB 0.571 38.612 38.000 0.068 0.000 1.386 166 I HN 0.622 nan 8.210 nan 0.000 0.475 167 D N 3.626 124.081 120.400 0.092 0.000 2.414 167 D HA -0.028 4.613 4.640 0.003 0.000 0.251 167 D C 1.014 177.350 176.300 0.060 0.000 1.252 167 D CA -0.016 54.034 54.000 0.085 0.000 0.999 167 D CB 1.227 42.073 40.800 0.077 0.000 1.093 167 D HN 0.395 nan 8.370 nan 0.000 0.515 168 D N -0.487 119.947 120.400 0.057 0.000 2.178 168 D HA -0.115 4.527 4.640 0.003 0.000 0.201 168 D C 0.484 176.803 176.300 0.031 0.000 0.980 168 D CA 0.890 54.917 54.000 0.045 0.000 0.842 168 D CB 0.146 40.973 40.800 0.046 0.000 0.948 168 D HN 0.226 nan 8.370 nan 0.000 0.472 169 N N 1.127 119.844 118.700 0.029 0.000 2.251 169 N HA 0.042 4.784 4.740 0.003 0.000 0.217 169 N C -0.748 174.770 175.510 0.013 0.000 1.124 169 N CA -0.032 53.030 53.050 0.019 0.000 0.843 169 N CB 0.555 39.053 38.487 0.019 0.000 1.024 169 N HN 0.184 nan 8.380 nan 0.000 0.501 170 D N 1.261 121.670 120.400 0.015 0.000 2.229 170 D HA 0.322 4.964 4.640 0.003 0.000 0.249 170 D C -1.907 174.383 176.300 -0.016 0.000 1.027 170 D CA -1.076 52.926 54.000 0.003 0.000 0.923 170 D CB 1.419 42.228 40.800 0.015 0.000 1.174 170 D HN 0.073 nan 8.370 nan 0.000 0.443 171 P HA 0.318 nan 4.420 nan 0.000 0.282 171 P C -0.349 176.892 177.300 -0.099 0.000 1.259 171 P CA -0.620 62.447 63.100 -0.056 0.000 0.826 171 P CB 1.084 32.752 31.700 -0.052 0.000 1.064 172 L N 2.572 123.718 121.223 -0.128 0.000 2.416 172 L HA 0.246 4.587 4.340 0.003 0.000 0.272 172 L C -1.684 175.070 176.870 -0.192 0.000 1.161 172 L CA -1.671 53.045 54.840 -0.208 0.000 0.845 172 L CB -0.577 41.311 42.059 -0.285 0.000 1.119 172 L HN 0.300 nan 8.230 nan 0.000 0.464 173 P HA 0.024 nan 4.420 nan 0.000 0.266 173 P C -0.764 176.457 177.300 -0.131 0.000 1.193 173 P CA -0.236 62.721 63.100 -0.238 0.000 0.770 173 P CB 0.215 31.684 31.700 -0.384 0.000 0.836 174 L N -0.788 120.383 121.223 -0.086 0.000 2.417 174 L HA 0.406 4.748 4.340 0.003 0.000 0.268 174 L C 0.530 177.401 176.870 0.002 0.000 1.158 174 L CA -0.470 54.352 54.840 -0.030 0.000 0.819 174 L CB 0.156 42.194 42.059 -0.036 0.000 1.112 174 L HN 0.160 nan 8.230 nan 0.000 0.458 175 S N 0.513 116.256 115.700 0.071 0.000 2.576 175 S HA 0.110 4.582 4.470 0.003 0.000 0.276 175 S C 0.488 175.113 174.600 0.041 0.000 1.339 175 S CA -0.338 57.932 58.200 0.117 0.000 1.039 175 S CB 0.691 64.075 63.200 0.308 0.000 0.902 175 S HN 0.763 nan 8.310 nan 0.000 0.516 176 Q N 2.110 121.928 119.800 0.031 0.000 2.206 176 Q HA 0.307 4.649 4.340 0.003 0.000 0.265 176 Q C -0.685 175.321 176.000 0.010 0.000 0.866 176 Q CA -0.140 55.661 55.803 -0.004 0.000 1.073 176 Q CB 0.240 28.965 28.738 -0.020 0.000 1.165 176 Q HN 0.528 nan 8.270 nan 0.000 0.465 177 L N 1.715 122.972 121.223 0.057 0.000 2.371 177 L HA 0.190 4.532 4.340 0.003 0.000 0.272 177 L C 0.593 177.473 176.870 0.017 0.000 1.124 177 L CA -0.392 54.505 54.840 0.095 0.000 0.816 177 L CB 1.009 43.239 42.059 0.284 0.000 1.129 177 L HN 0.233 nan 8.230 nan 0.000 0.448 178 S N 0.891 116.608 115.700 0.027 0.000 2.552 178 S HA 0.042 4.514 4.470 0.003 0.000 0.289 178 S C 1.310 175.900 174.600 -0.016 0.000 1.304 178 S CA 0.083 58.280 58.200 -0.005 0.000 1.063 178 S CB 1.135 64.344 63.200 0.016 0.000 0.848 178 S HN 0.763 nan 8.310 nan 0.000 0.499 179 E N 2.864 123.010 120.200 -0.091 0.000 2.200 179 E HA -0.289 4.063 4.350 0.003 0.000 0.211 179 E C 2.041 178.660 176.600 0.032 0.000 1.048 179 E CA 2.247 58.587 56.400 -0.100 0.000 0.851 179 E CB -1.567 28.082 29.700 -0.084 0.000 0.747 179 E HN 1.145 nan 8.360 nan 0.000 0.462 180 S N -1.051 114.671 115.700 0.038 0.000 2.603 180 S HA 0.168 4.640 4.470 0.003 0.000 0.220 180 S C 1.511 176.161 174.600 0.083 0.000 0.967 180 S CA 0.881 59.117 58.200 0.059 0.000 0.920 180 S CB 0.422 63.643 63.200 0.035 0.000 0.773 180 S HN 0.638 nan 8.310 nan 0.000 0.529 181 E N -0.654 119.614 120.200 0.114 0.000 2.562 181 E HA 0.243 4.595 4.350 0.003 0.000 0.214 181 E C 0.686 177.400 176.600 0.190 0.000 0.979 181 E CA -0.285 56.188 56.400 0.122 0.000 1.002 181 E CB 0.046 29.805 29.700 0.099 0.000 1.048 181 E HN 0.429 nan 8.360 nan 0.000 0.488 182 F N 1.733 121.690 119.950 0.012 0.000 2.293 182 F HA 0.065 4.594 4.527 0.003 0.000 0.300 182 F C 0.309 176.113 175.800 0.007 0.000 1.086 182 F CA 0.932 58.940 58.000 0.014 0.000 1.375 182 F CB 0.312 39.319 39.000 0.012 0.000 1.045 182 F HN -0.098 nan 8.300 nan 0.000 0.516 183 N N 0.534 119.289 118.700 0.092 0.000 2.461 183 N HA 0.306 5.048 4.740 0.003 0.000 0.284 183 N C -1.142 174.372 175.510 0.006 0.000 1.049 183 N CA -0.384 52.667 53.050 0.001 0.000 0.889 183 N CB 2.268 40.771 38.487 0.026 0.000 1.365 183 N HN 0.082 nan 8.380 nan 0.000 0.499 184 R N 1.309 121.793 120.500 -0.028 0.000 2.535 184 R HA 0.132 4.474 4.340 0.003 0.000 0.274 184 R C -1.856 174.407 176.300 -0.062 0.000 1.090 184 R CA -0.587 55.499 56.100 -0.023 0.000 0.930 184 R CB 1.698 31.999 30.300 0.002 0.000 1.223 184 R HN 0.325 nan 8.270 nan 0.000 0.441 185 D N 4.825 125.184 120.400 -0.069 0.000 2.336 185 D HA 0.114 4.756 4.640 0.003 0.000 0.249 185 D C 0.778 177.010 176.300 -0.113 0.000 1.213 185 D CA -0.114 53.815 54.000 -0.117 0.000 0.870 185 D CB 1.035 41.765 40.800 -0.118 0.000 1.076 185 D HN 0.566 nan 8.370 nan 0.000 0.483 186 L N 3.168 124.300 121.223 -0.151 0.000 2.554 186 L HA 0.241 4.583 4.340 0.003 0.000 0.226 186 L C 1.584 178.362 176.870 -0.152 0.000 1.137 186 L CA 0.346 55.116 54.840 -0.117 0.000 0.863 186 L CB -0.682 41.297 42.059 -0.133 0.000 0.985 186 L HN 0.695 nan 8.230 nan 0.000 0.451 187 G N -0.702 107.936 108.800 -0.270 0.000 2.632 187 G HA2 -0.282 3.680 3.960 0.003 0.000 0.224 187 G HA3 -0.282 3.680 3.960 0.003 0.000 0.224 187 G C -0.954 173.684 174.900 -0.437 0.000 1.341 187 G CA -0.575 44.327 45.100 -0.331 0.000 0.880 187 G HN 0.166 nan 8.290 nan 0.000 0.566 188 W N 0.205 121.439 121.300 -0.110 0.000 2.287 188 W HA 0.695 5.357 4.660 0.003 0.000 0.313 188 W C 0.950 177.462 176.519 -0.012 0.000 1.267 188 W CA -0.361 56.917 57.345 -0.111 0.000 1.201 188 W CB 0.710 30.104 29.460 -0.110 0.000 1.196 188 W HN 0.459 nan 8.180 nan 0.000 0.536 189 M N 3.400 123.081 119.600 0.136 0.000 2.550 189 M HA 0.274 4.755 4.480 0.003 0.000 0.292 189 M C -0.807 175.627 176.300 0.222 0.000 1.221 189 M CA -1.496 53.781 55.300 -0.038 0.000 0.873 189 M CB 2.058 34.305 32.600 -0.588 0.000 1.727 189 M HN 0.186 nan 8.290 nan 0.000 0.459 190 L N 2.568 123.851 121.223 0.100 0.000 2.559 190 L HA -0.056 4.286 4.340 0.003 0.000 0.274 190 L C 1.023 177.965 176.870 0.120 0.000 1.205 190 L CA 0.976 55.738 54.840 -0.130 0.000 0.907 190 L CB 0.005 42.056 42.059 -0.014 0.000 1.153 190 L HN 0.647 nan 8.230 nan 0.000 0.490 191 H N 3.521 122.618 119.070 0.044 0.000 2.300 191 H HA 0.229 4.787 4.556 0.003 0.000 0.312 191 H C 0.032 175.390 175.328 0.049 0.000 1.057 191 H CA 1.148 57.225 56.048 0.049 0.000 1.380 191 H CB 0.668 30.463 29.762 0.055 0.000 1.424 191 H HN 0.764 nan 8.280 nan 0.000 0.534 192 D N -1.353 119.262 120.400 0.360 0.000 2.738 192 D HA 0.279 4.921 4.640 0.003 0.000 0.308 192 D C -1.085 175.247 176.300 0.052 0.000 1.311 192 D CA -0.482 53.589 54.000 0.119 0.000 0.799 192 D CB 1.708 42.413 40.800 -0.159 0.000 1.332 192 D HN 0.112 nan 8.370 nan 0.000 0.441 193 I N 0.543 121.017 120.570 -0.159 0.000 2.646 193 I HA 0.419 4.590 4.170 0.003 0.000 0.299 193 I C 0.150 175.998 176.117 -0.450 0.000 1.036 193 I CA -0.435 60.645 61.300 -0.367 0.000 1.074 193 I CB 1.957 39.496 38.000 -0.769 0.000 1.258 193 I HN 0.432 nan 8.210 nan 0.000 0.430 194 D N 5.655 125.839 120.400 -0.360 0.000 2.329 194 D HA 0.603 5.244 4.640 0.003 0.000 0.232 194 D C -0.708 175.415 176.300 -0.295 0.000 1.088 194 D CA -0.261 53.601 54.000 -0.231 0.000 0.835 194 D CB 0.663 41.440 40.800 -0.038 0.000 1.078 194 D HN 0.243 nan 8.370 nan 0.000 0.495 201 P HA 0.544 nan 4.420 nan 0.000 0.278 201 P C -0.809 176.476 177.300 -0.026 0.000 1.238 201 P CA -0.379 62.659 63.100 -0.102 0.000 0.794 201 P CB 0.535 32.166 31.700 -0.115 0.000 0.955 202 H N 1.493 120.431 119.070 -0.219 0.000 2.589 202 H HA 0.585 5.143 4.556 0.003 0.000 0.351 202 H C -1.409 173.803 175.328 -0.194 0.000 1.074 202 H CA -0.610 55.327 56.048 -0.184 0.000 1.203 202 H CB 0.349 29.851 29.762 -0.433 0.000 1.558 202 H HN 0.142 nan 8.280 nan 0.000 0.522 203 F N 4.892 124.577 119.950 -0.442 0.000 2.497 203 F HA 0.465 4.994 4.527 0.003 0.000 0.331 203 F C -0.385 175.392 175.800 -0.038 0.000 1.060 203 F CA -0.762 57.182 58.000 -0.093 0.000 0.989 203 F CB 1.307 40.307 39.000 -0.000 0.000 1.245 203 F HN 0.524 nan 8.300 nan 0.000 0.486 204 F N -0.568 119.522 119.950 0.233 0.000 2.643 204 F HA 0.747 5.276 4.527 0.003 0.000 0.314 204 F C -0.942 174.952 175.800 0.157 0.000 1.096 204 F CA -1.586 56.549 58.000 0.225 0.000 0.953 204 F CB 1.369 40.411 39.000 0.070 0.000 1.345 204 F HN 0.246 nan 8.300 nan 0.000 0.468 205 R N 2.522 122.821 120.500 -0.335 0.000 2.220 205 R HA 0.628 4.970 4.340 0.003 0.000 0.340 205 R C -0.926 174.909 176.300 -0.775 0.000 1.076 205 R CA -0.312 55.249 56.100 -0.898 0.000 0.920 205 R CB 0.276 29.983 30.300 -0.989 0.000 1.062 205 R HN 0.881 nan 8.270 nan 0.000 0.469 206 A N 4.287 126.527 122.820 -0.965 0.000 2.309 206 A HA 0.352 4.674 4.320 0.003 0.000 0.290 206 A C -0.565 176.787 177.584 -0.387 0.000 1.206 206 A CA -0.422 51.160 52.037 -0.759 0.000 0.850 206 A CB 0.190 18.714 19.000 -0.793 0.000 1.118 206 A HN 0.795 nan 8.150 nan 0.000 0.523 207 E N 2.806 122.868 120.200 -0.230 0.000 2.246 207 E HA 0.431 4.783 4.350 0.003 0.000 0.266 207 E C -1.724 174.796 176.600 -0.133 0.000 0.880 207 E CA -0.773 55.523 56.400 -0.174 0.000 0.762 207 E CB 1.214 30.819 29.700 -0.158 0.000 1.180 207 E HN 0.523 nan 8.360 nan 0.000 0.416 208 L N 4.747 125.896 121.223 -0.123 0.000 2.315 208 L HA 0.336 4.677 4.340 0.003 0.000 0.283 208 L C -0.950 175.826 176.870 -0.156 0.000 1.089 208 L CA 0.264 55.026 54.840 -0.130 0.000 0.833 208 L CB 0.213 42.217 42.059 -0.091 0.000 1.170 208 L HN 0.480 nan 8.230 nan 0.000 0.442 209 K N 4.936 125.218 120.400 -0.197 0.000 2.450 209 K HA 0.358 4.680 4.320 0.003 0.000 0.257 209 K C -0.284 176.114 176.600 -0.337 0.000 0.953 209 K CA -0.740 55.424 56.287 -0.204 0.000 0.844 209 K CB 1.044 33.460 32.500 -0.140 0.000 1.103 209 K HN 0.486 nan 8.250 nan 0.000 0.429 210 N N 2.090 120.492 118.700 -0.498 0.000 2.705 210 N HA -0.222 4.520 4.740 0.003 0.000 0.255 210 N C 0.623 175.326 175.510 -1.345 0.000 1.008 210 N CA 1.475 53.875 53.050 -1.083 0.000 0.742 210 N CB -0.978 37.291 38.487 -0.364 0.000 0.906 210 N HN 1.165 nan 8.380 nan 0.000 0.541 211 G N -2.822 105.269 108.800 -1.182 0.000 2.184 211 G HA2 -0.317 3.645 3.960 0.003 0.000 0.264 211 G HA3 -0.317 3.645 3.960 0.003 0.000 0.264 211 G C -0.005 174.748 174.900 -0.245 0.000 0.975 211 G CA 0.517 45.290 45.100 -0.544 0.000 0.642 211 G HN 0.560 nan 8.290 nan 0.000 0.536 212 V N 0.994 120.720 119.914 -0.313 0.000 2.656 212 V HA 0.660 4.781 4.120 0.003 0.000 0.307 212 V C 0.221 176.161 176.094 -0.256 0.000 1.051 212 V CA -0.912 61.182 62.300 -0.343 0.000 0.893 212 V CB 2.060 33.590 31.823 -0.488 0.000 0.999 212 V HN 0.273 nan 8.190 nan 0.000 0.426 213 I N 2.930 123.365 120.570 -0.225 0.000 2.330 213 I HA 0.374 4.546 4.170 0.003 0.000 0.289 213 I C -0.597 175.436 176.117 -0.139 0.000 1.001 213 I CA -0.323 60.896 61.300 -0.136 0.000 1.193 213 I CB 1.322 39.279 38.000 -0.071 0.000 1.345 213 I HN 0.575 nan 8.210 nan 0.000 0.461 214 D N 5.603 125.944 120.400 -0.098 0.000 2.277 214 D HA 0.284 4.926 4.640 0.003 0.000 0.249 214 D C -0.535 175.740 176.300 -0.041 0.000 1.134 214 D CA 0.070 54.022 54.000 -0.080 0.000 0.863 214 D CB 1.663 42.425 40.800 -0.064 0.000 1.143 214 D HN 0.089 nan 8.370 nan 0.000 0.458 215 V N 5.495 125.338 119.914 -0.119 0.000 2.350 215 V HA 0.353 4.475 4.120 0.003 0.000 0.276 215 V C -1.764 174.244 176.094 -0.143 0.000 1.028 215 V CA -1.444 60.681 62.300 -0.290 0.000 0.860 215 V CB 1.113 32.667 31.823 -0.449 0.000 0.990 215 V HN 0.533 nan 8.190 nan 0.000 0.453 216 P HA 0.326 nan 4.420 nan 0.000 0.276 216 P C -2.791 174.612 177.300 0.172 0.000 1.244 216 P CA -1.933 61.212 63.100 0.074 0.000 0.801 216 P CB 0.034 31.816 31.700 0.136 0.000 1.006 217 P HA -0.055 nan 4.420 nan 0.000 0.261 217 P C 0.637 178.004 177.300 0.111 0.000 1.173 217 P CA 0.296 63.494 63.100 0.163 0.000 0.760 217 P CB -0.045 31.734 31.700 0.132 0.000 0.783 218 F N 3.539 123.391 119.950 -0.164 0.000 2.134 218 F HA -0.094 4.434 4.527 0.003 0.000 0.299 218 F C 0.703 176.126 175.800 -0.628 0.000 1.097 218 F CA 1.247 58.875 58.000 -0.620 0.000 1.264 218 F CB -0.300 38.190 39.000 -0.850 0.000 1.001 218 F HN 0.229 nan 8.300 nan 0.000 0.479 219 Y N 0.036 120.271 120.300 -0.109 0.000 2.307 219 Y HA 0.490 5.042 4.550 0.003 0.000 0.324 219 Y C 0.784 176.584 175.900 -0.168 0.000 1.238 219 Y CA -0.968 57.028 58.100 -0.173 0.000 1.280 219 Y CB 0.183 38.636 38.460 -0.011 0.000 1.248 219 Y HN 0.054 nan 8.280 nan 0.000 0.508 220 A N 0.000 122.820 122.820 -0.001 0.000 2.254 220 A HA 0.000 4.322 4.320 0.003 0.000 0.244 220 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 220 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 220 A HN 0.000 nan 8.150 nan 0.000 0.486