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 1w8w_1_B DATA FIRST_RESID 4 DATA SEQUENCE RATYTVIFKN ASGLPNGYDN WGWGCTLSYY GGAMIINPQE GKAGAVSLKR DATA SEQUENCE NSGSFRGGSL RFDMKNEGKV KILVENSEAD EKFEVETISP SDEYVTYILD DATA SEQUENCE VDFDLPFDRI DFQDAPGNGD RIWIKNLVHS TGSADDFVDP 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.290 176.300 -0.017 0.000 0.893 4 R CA 0.000 56.107 56.100 0.012 0.000 0.921 4 R CB 0.000 30.322 30.300 0.036 0.000 0.687 5 A N 1.274 124.056 122.820 -0.062 0.000 2.425 5 A HA 0.412 4.732 4.320 0.000 0.000 0.242 5 A C -0.098 177.367 177.584 -0.197 0.000 1.077 5 A CA 0.233 52.139 52.037 -0.218 0.000 0.781 5 A CB 0.403 19.114 19.000 -0.481 0.000 1.020 5 A HN 0.515 nan 8.150 nan 0.000 0.494 6 T N 2.069 116.505 114.554 -0.198 0.000 2.771 6 T HA 0.454 4.804 4.350 0.000 0.000 0.291 6 T C -1.014 173.553 174.700 -0.221 0.000 0.954 6 T CA 0.586 62.638 62.100 -0.081 0.000 1.045 6 T CB -0.083 68.794 68.868 0.014 0.000 0.917 6 T HN 0.359 nan 8.240 nan 0.000 0.484 7 Y N 1.567 121.861 120.300 -0.010 0.000 2.331 7 Y HA 0.390 4.940 4.550 -0.000 0.000 0.338 7 Y C 0.929 176.887 175.900 0.097 0.000 0.992 7 Y CA -0.862 57.234 58.100 -0.008 0.000 1.121 7 Y CB 1.366 39.763 38.460 -0.104 0.000 1.184 7 Y HN 0.479 nan 8.280 nan 0.000 0.469 8 T N 3.796 118.530 114.554 0.300 0.000 2.821 8 T HA 0.319 4.669 4.350 0.000 0.000 0.307 8 T C -0.383 174.486 174.700 0.281 0.000 1.034 8 T CA -0.637 61.657 62.100 0.324 0.000 0.953 8 T CB 0.335 69.509 68.868 0.510 0.000 0.968 8 T HN 0.275 nan 8.240 nan 0.000 0.462 9 V N 5.565 125.610 119.914 0.219 0.000 2.479 9 V HA 0.157 4.277 4.120 0.000 0.000 0.281 9 V C 1.338 177.535 176.094 0.172 0.000 1.031 9 V CA 0.185 62.584 62.300 0.164 0.000 1.038 9 V CB 0.167 32.061 31.823 0.117 0.000 0.981 9 V HN 0.868 nan 8.190 nan 0.000 0.478 10 I N 4.793 125.434 120.570 0.119 0.000 2.385 10 I HA 0.143 4.314 4.170 0.000 0.000 0.244 10 I C 0.483 176.698 176.117 0.163 0.000 1.089 10 I CA 1.133 62.484 61.300 0.085 0.000 1.410 10 I CB 0.176 38.159 38.000 -0.028 0.000 1.117 10 I HN 0.697 nan 8.210 nan 0.000 0.429 11 F N -1.343 118.606 119.950 -0.002 0.000 2.641 11 F HA 0.513 5.040 4.527 -0.000 0.000 0.308 11 F C -0.071 175.752 175.800 0.037 0.000 1.105 11 F CA -1.226 56.781 58.000 0.011 0.000 0.964 11 F CB 1.042 40.035 39.000 -0.011 0.000 1.294 11 F HN -0.316 nan 8.300 nan 0.000 0.442 12 K N 0.837 121.295 120.400 0.097 0.000 2.312 12 K HA 0.259 4.579 4.320 0.000 0.000 0.223 12 K C -0.154 176.526 176.600 0.134 0.000 1.043 12 K CA -0.130 56.168 56.287 0.019 0.000 0.981 12 K CB -0.126 32.393 32.500 0.031 0.000 1.142 12 K HN 0.540 nan 8.250 nan 0.000 0.463 13 N N 0.777 119.574 118.700 0.161 0.000 2.498 13 N HA 0.322 5.062 4.740 0.000 0.000 0.287 13 N C -1.189 174.455 175.510 0.224 0.000 1.097 13 N CA -0.096 53.067 53.050 0.188 0.000 0.973 13 N CB 1.794 40.327 38.487 0.078 0.000 1.153 13 N HN 0.250 nan 8.380 nan 0.000 0.472 14 A N 0.407 123.348 122.820 0.201 0.000 2.331 14 A HA 0.456 4.776 4.320 0.000 0.000 0.320 14 A C 0.401 177.966 177.584 -0.032 0.000 1.138 14 A CA -0.615 51.430 52.037 0.014 0.000 0.790 14 A CB 0.590 19.508 19.000 -0.137 0.000 1.206 14 A HN 0.635 nan 8.150 nan 0.000 0.470 15 S N 1.023 116.568 115.700 -0.258 0.000 2.663 15 S HA 0.589 5.059 4.470 0.000 0.000 0.243 15 S C 0.551 174.624 174.600 -0.879 0.000 1.009 15 S CA 0.286 58.270 58.200 -0.360 0.000 0.988 15 S CB -0.197 62.909 63.200 -0.156 0.000 0.896 15 S HN 2.160 nan 8.310 nan 0.000 0.502 16 G N 0.652 108.630 108.800 -1.370 0.000 2.322 16 G HA2 0.395 4.355 3.960 0.000 0.000 0.295 16 G HA3 0.395 4.355 3.960 0.000 0.000 0.295 16 G C -1.446 173.066 174.900 -0.648 0.000 1.369 16 G CA -1.155 43.264 45.100 -1.134 0.000 0.821 16 G HN 0.272 nan 8.290 nan 0.000 0.536 17 L N 1.448 122.519 121.223 -0.254 0.000 2.483 17 L HA 0.250 4.590 4.340 0.000 0.000 0.276 17 L C -1.579 175.227 176.870 -0.107 0.000 1.213 17 L CA -1.110 53.673 54.840 -0.094 0.000 0.843 17 L CB 0.329 42.407 42.059 0.032 0.000 1.107 17 L HN 0.280 nan 8.230 nan 0.000 0.487 18 P HA 0.027 nan 4.420 nan 0.000 0.269 18 P C -1.070 176.316 177.300 0.144 0.000 1.209 18 P CA -0.238 62.862 63.100 0.001 0.000 0.776 18 P CB 0.207 31.887 31.700 -0.033 0.000 0.876 19 N N 1.332 120.119 118.700 0.144 0.000 2.458 19 N HA 0.206 4.946 4.740 0.000 0.000 0.258 19 N C 1.112 176.772 175.510 0.250 0.000 1.219 19 N CA 0.382 53.520 53.050 0.146 0.000 0.902 19 N CB 0.004 38.550 38.487 0.099 0.000 1.076 19 N HN 0.769 nan 8.380 nan 0.000 0.455 20 G N 0.714 109.608 108.800 0.156 0.000 2.159 20 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 20 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 20 G C -0.765 174.090 174.900 -0.074 0.000 0.977 20 G CA 0.108 45.240 45.100 0.054 0.000 0.652 20 G HN 0.612 nan 8.290 nan 0.000 0.531 21 Y N 0.065 120.380 120.300 0.024 0.000 2.462 21 Y HA 0.670 5.221 4.550 0.000 0.000 0.346 21 Y C 0.081 175.994 175.900 0.022 0.000 0.976 21 Y CA -1.112 56.999 58.100 0.018 0.000 1.044 21 Y CB 1.976 40.474 38.460 0.063 0.000 1.230 21 Y HN 0.108 nan 8.280 nan 0.000 0.455 22 D N 0.588 121.058 120.400 0.116 0.000 2.442 22 D HA 0.216 4.856 4.640 0.000 0.000 0.254 22 D C -1.257 175.161 176.300 0.197 0.000 1.069 22 D CA -0.553 53.540 54.000 0.156 0.000 1.017 22 D CB 1.388 42.297 40.800 0.181 0.000 1.172 22 D HN 0.522 nan 8.370 nan 0.000 0.561 23 N N 1.057 119.926 118.700 0.280 0.000 2.479 23 N HA 0.200 4.940 4.740 0.000 0.000 0.261 23 N C -0.943 174.851 175.510 0.473 0.000 0.979 23 N CA -0.476 52.747 53.050 0.288 0.000 0.930 23 N CB 0.443 39.038 38.487 0.180 0.000 1.172 23 N HN 0.303 nan 8.380 nan 0.000 0.499 24 W N 2.529 123.902 121.300 0.123 0.000 3.067 24 W HA 0.494 5.154 4.660 -0.000 0.000 0.417 24 W C 1.155 177.796 176.519 0.202 0.000 1.029 24 W CA -0.849 56.582 57.345 0.144 0.000 1.992 24 W CB -0.117 29.431 29.460 0.147 0.000 1.122 24 W HN 0.515 nan 8.180 nan 0.000 0.681 25 G N 0.495 109.489 108.800 0.322 0.000 2.570 25 G HA2 0.362 4.322 3.960 0.000 0.000 0.276 25 G HA3 0.362 4.322 3.960 0.000 0.000 0.276 25 G C -1.133 173.938 174.900 0.285 0.000 1.346 25 G CA -0.265 44.943 45.100 0.180 0.000 1.034 25 G HN 0.212 nan 8.290 nan 0.000 0.512 26 W N -4.418 116.914 121.300 0.054 0.000 3.118 26 W HA 0.538 5.198 4.660 -0.000 0.000 0.328 26 W C 0.527 177.054 176.519 0.012 0.000 1.239 26 W CA -1.053 56.307 57.345 0.026 0.000 1.176 26 W CB 0.798 30.270 29.460 0.019 0.000 1.433 26 W HN 1.559 nan 8.180 nan 0.000 0.562 27 G N 0.440 109.328 108.800 0.147 0.000 2.321 27 G HA2 -0.202 3.758 3.960 0.000 0.000 0.287 27 G HA3 -0.202 3.758 3.960 0.000 0.000 0.287 27 G C -0.239 174.615 174.900 -0.077 0.000 1.018 27 G CA 0.531 45.667 45.100 0.059 0.000 0.855 27 G HN 0.944 nan 8.290 nan 0.000 0.507 28 C N -1.483 117.756 119.300 -0.102 0.000 3.090 28 C HA 0.829 5.289 4.460 0.000 0.000 0.305 28 C C 0.300 175.235 174.990 -0.092 0.000 1.292 28 C CA -0.570 58.372 59.018 -0.127 0.000 1.482 28 C CB 1.984 29.611 27.740 -0.187 0.000 1.897 28 C HN 0.458 nan 8.230 nan 0.000 0.469 29 T N 2.086 116.574 114.554 -0.110 0.000 2.855 29 T HA 0.681 5.031 4.350 0.000 0.000 0.281 29 T C -0.902 173.701 174.700 -0.161 0.000 1.007 29 T CA -0.251 61.787 62.100 -0.103 0.000 1.009 29 T CB 0.781 69.596 68.868 -0.089 0.000 0.983 29 T HN 0.309 nan 8.240 nan 0.000 0.455 30 L N 3.316 124.443 121.223 -0.160 0.000 2.322 30 L HA 0.705 5.045 4.340 0.000 0.000 0.279 30 L C 0.490 177.167 176.870 -0.322 0.000 1.036 30 L CA -0.142 54.527 54.840 -0.285 0.000 0.807 30 L CB 1.603 43.510 42.059 -0.252 0.000 1.226 30 L HN 0.809 nan 8.230 nan 0.000 0.433 31 S N 0.922 116.313 115.700 -0.514 0.000 2.697 31 S HA 0.833 5.303 4.470 0.000 0.000 0.289 31 S C -1.395 172.720 174.600 -0.809 0.000 1.149 31 S CA -0.762 57.177 58.200 -0.436 0.000 0.850 31 S CB 1.564 64.653 63.200 -0.184 0.000 1.151 31 S HN 0.281 nan 8.310 nan 0.000 0.491 32 Y N -0.352 119.966 120.300 0.031 0.000 2.421 32 Y HA 0.755 5.305 4.550 0.001 0.000 0.339 32 Y C -0.996 175.036 175.900 0.220 0.000 0.996 32 Y CA -0.719 57.427 58.100 0.076 0.000 1.046 32 Y CB 1.856 40.331 38.460 0.026 0.000 1.226 32 Y HN 0.881 nan 8.280 nan 0.000 0.445 33 Y N -0.076 120.336 120.300 0.187 0.000 2.565 33 Y HA 0.491 5.042 4.550 0.000 0.000 0.330 33 Y C 0.472 176.485 175.900 0.188 0.000 1.150 33 Y CA -0.665 57.534 58.100 0.166 0.000 1.055 33 Y CB 2.149 40.693 38.460 0.140 0.000 1.337 33 Y HN 0.737 nan 8.280 nan 0.000 0.457 34 G N 2.179 110.685 108.800 -0.490 0.000 2.258 34 G HA2 0.039 3.999 3.960 0.000 0.000 0.274 34 G HA3 0.039 3.999 3.960 0.000 0.000 0.274 34 G C 1.149 176.026 174.900 -0.038 0.000 1.021 34 G CA 1.446 46.395 45.100 -0.252 0.000 0.798 34 G HN 2.232 nan 8.290 nan 0.000 0.507 35 G N -2.273 106.532 108.800 0.008 0.000 2.184 35 G HA2 0.164 4.124 3.960 0.000 0.000 0.264 35 G HA3 0.164 4.124 3.960 0.000 0.000 0.264 35 G C 0.669 175.684 174.900 0.192 0.000 0.975 35 G CA 1.270 46.419 45.100 0.081 0.000 0.642 35 G HN 2.317 nan 8.290 nan 0.000 0.536 36 A N 0.148 123.119 122.820 0.252 0.000 2.306 36 A HA 0.799 5.119 4.320 0.000 0.000 0.314 36 A C 0.424 178.166 177.584 0.265 0.000 1.164 36 A CA 0.131 52.371 52.037 0.338 0.000 0.822 36 A CB 0.771 20.074 19.000 0.504 0.000 1.130 36 A HN 1.033 nan 8.150 nan 0.000 0.496 37 M N 3.718 123.436 119.600 0.196 0.000 2.194 37 M HA 0.330 4.811 4.480 0.000 0.000 0.347 37 M C -1.299 174.880 176.300 -0.202 0.000 1.439 37 M CA 0.311 55.547 55.300 -0.108 0.000 1.131 37 M CB -0.381 32.126 32.600 -0.156 0.000 1.733 37 M HN 0.552 nan 8.290 nan 0.000 0.467 38 I N 7.035 127.357 120.570 -0.414 0.000 2.330 38 I HA 0.324 4.494 4.170 0.000 0.000 0.289 38 I C -0.590 175.223 176.117 -0.506 0.000 1.001 38 I CA -0.559 60.435 61.300 -0.510 0.000 1.193 38 I CB 1.223 38.925 38.000 -0.497 0.000 1.345 38 I HN 0.662 nan 8.210 nan 0.000 0.461 39 I N 6.572 126.858 120.570 -0.474 0.000 2.321 39 I HA 0.222 4.393 4.170 0.000 0.000 0.291 39 I C 0.026 175.922 176.117 -0.370 0.000 0.998 39 I CA -0.351 60.731 61.300 -0.363 0.000 1.227 39 I CB 0.716 38.546 38.000 -0.282 0.000 1.368 39 I HN 0.517 nan 8.210 nan 0.000 0.466 40 N N 8.386 126.910 118.700 -0.294 0.000 2.817 40 N HA 0.297 5.037 4.740 0.000 0.000 0.234 40 N C -2.590 172.815 175.510 -0.175 0.000 1.066 40 N CA -1.337 51.569 53.050 -0.239 0.000 0.926 40 N CB 1.026 39.389 38.487 -0.207 0.000 1.176 40 N HN 0.239 nan 8.380 nan 0.000 0.506 41 P HA 0.105 nan 4.420 nan 0.000 0.272 41 P C -0.403 176.847 177.300 -0.084 0.000 1.223 41 P CA -0.070 62.955 63.100 -0.126 0.000 0.784 41 P CB 0.876 32.505 31.700 -0.117 0.000 0.923 42 Q N 0.798 120.565 119.800 -0.056 0.000 2.243 42 Q HA 0.193 4.533 4.340 0.000 0.000 0.252 42 Q C -0.098 175.896 176.000 -0.010 0.000 0.909 42 Q CA -0.474 55.313 55.803 -0.028 0.000 0.922 42 Q CB 0.820 29.552 28.738 -0.009 0.000 1.215 42 Q HN 0.395 nan 8.270 nan 0.000 0.427 43 E N 0.595 120.790 120.200 -0.009 0.000 2.452 43 E HA 0.068 4.418 4.350 0.000 0.000 0.261 43 E C 0.648 177.256 176.600 0.014 0.000 0.987 43 E CA 0.769 57.170 56.400 0.000 0.000 0.926 43 E CB 0.353 30.051 29.700 -0.002 0.000 0.934 43 E HN 0.950 nan 8.360 nan 0.000 0.452 44 G N 3.054 111.867 108.800 0.022 0.000 2.217 44 G HA2 -0.272 3.689 3.960 0.000 0.000 0.246 44 G HA3 -0.272 3.689 3.960 0.000 0.000 0.246 44 G C 0.965 175.898 174.900 0.055 0.000 0.990 44 G CA 0.078 45.197 45.100 0.031 0.000 0.627 44 G HN 0.425 nan 8.290 nan 0.000 0.522 45 K N 0.448 120.893 120.400 0.077 0.000 2.361 45 K HA 0.590 4.910 4.320 0.000 0.000 0.194 45 K C 1.541 178.282 176.600 0.234 0.000 1.032 45 K CA 0.886 57.262 56.287 0.149 0.000 1.048 45 K CB 0.144 32.744 32.500 0.167 0.000 0.842 45 K HN 1.587 nan 8.250 nan 0.000 0.526 46 A N 1.433 124.344 122.820 0.152 0.000 2.511 46 A HA -0.155 4.165 4.320 0.000 0.000 0.297 46 A C 0.727 178.432 177.584 0.202 0.000 1.476 46 A CA 0.804 52.940 52.037 0.164 0.000 0.757 46 A CB -2.145 16.964 19.000 0.181 0.000 1.072 46 A HN 0.355 nan 8.150 nan 0.000 0.413 47 G N -1.029 107.766 108.800 -0.009 0.000 2.569 47 G HA2 0.727 4.687 3.960 0.000 0.000 0.249 47 G HA3 0.727 4.687 3.960 0.000 0.000 0.249 47 G C 0.079 174.625 174.900 -0.590 0.000 1.216 47 G CA 0.316 45.207 45.100 -0.349 0.000 0.845 47 G HN 2.202 nan 8.290 nan 0.000 0.568 48 A N 0.332 122.474 122.820 -1.130 0.000 2.549 48 A HA 0.639 4.959 4.320 0.000 0.000 0.297 48 A C -0.764 176.446 177.584 -0.623 0.000 1.061 48 A CA -0.533 51.004 52.037 -0.834 0.000 0.690 48 A CB 1.889 20.244 19.000 -1.076 0.000 1.287 48 A HN 1.340 nan 8.150 nan 0.000 0.402 49 V N 1.182 120.930 119.914 -0.276 0.000 2.649 49 V HA 0.628 4.748 4.120 0.000 0.000 0.292 49 V C 0.316 176.399 176.094 -0.018 0.000 1.055 49 V CA 0.476 62.712 62.300 -0.107 0.000 1.023 49 V CB 1.634 33.440 31.823 -0.028 0.000 0.992 49 V HN 1.136 nan 8.190 nan 0.000 0.480 50 S N 6.974 122.717 115.700 0.071 0.000 2.664 50 S HA 0.500 4.970 4.470 0.000 0.000 0.262 50 S C -0.826 173.894 174.600 0.199 0.000 1.229 50 S CA -0.694 57.600 58.200 0.157 0.000 1.151 50 S CB 0.242 63.588 63.200 0.243 0.000 1.054 50 S HN 0.630 nan 8.310 nan 0.000 0.483 51 L N 4.111 125.466 121.223 0.220 0.000 2.369 51 L HA 0.426 4.766 4.340 0.000 0.000 0.279 51 L C 0.177 177.221 176.870 0.290 0.000 1.108 51 L CA -0.391 54.612 54.840 0.272 0.000 0.852 51 L CB 0.359 42.591 42.059 0.289 0.000 1.169 51 L HN 0.432 nan 8.230 nan 0.000 0.452 52 K N 4.790 125.275 120.400 0.142 0.000 2.367 52 K HA 0.259 4.579 4.320 0.000 0.000 0.263 52 K C -0.318 176.115 176.600 -0.278 0.000 1.000 52 K CA -0.517 55.647 56.287 -0.204 0.000 0.891 52 K CB 0.876 32.890 32.500 -0.811 0.000 1.117 52 K HN 0.376 nan 8.250 nan 0.000 0.443 53 R N 4.112 124.377 120.500 -0.392 0.000 2.351 53 R HA 0.067 4.407 4.340 0.000 0.000 0.318 53 R C -0.046 175.924 176.300 -0.550 0.000 1.055 53 R CA 0.420 56.019 56.100 -0.835 0.000 0.968 53 R CB 0.169 30.084 30.300 -0.642 0.000 0.974 53 R HN 0.889 nan 8.270 nan 0.000 0.439 54 N N 0.715 119.121 118.700 -0.490 0.000 2.223 54 N HA -0.144 4.596 4.740 0.000 0.000 0.185 54 N C -0.112 175.255 175.510 -0.239 0.000 1.016 54 N CA 0.892 53.770 53.050 -0.287 0.000 0.863 54 N CB 0.138 38.519 38.487 -0.176 0.000 0.983 54 N HN 0.332 nan 8.380 nan 0.000 0.429 55 S N -0.319 115.214 115.700 -0.278 0.000 2.736 55 S HA 0.575 5.045 4.470 0.000 0.000 0.285 55 S C -0.322 174.114 174.600 -0.273 0.000 1.163 55 S CA -0.050 58.019 58.200 -0.218 0.000 1.025 55 S CB 0.660 63.763 63.200 -0.160 0.000 1.030 55 S HN 0.518 nan 8.310 nan 0.000 0.486 56 G N 3.058 111.703 108.800 -0.259 0.000 2.655 56 G HA2 0.139 4.099 3.960 0.000 0.000 0.680 56 G HA3 0.139 4.099 3.960 0.000 0.000 0.680 56 G C -0.762 173.893 174.900 -0.408 0.000 1.302 56 G CA -0.346 44.570 45.100 -0.306 0.000 0.872 56 G HN 1.350 nan 8.290 nan 0.000 0.540 57 S N -0.860 114.550 115.700 -0.484 0.000 2.537 57 S HA 0.737 5.207 4.470 0.000 0.000 0.270 57 S C -0.885 173.280 174.600 -0.724 0.000 1.142 57 S CA -0.648 57.221 58.200 -0.552 0.000 0.870 57 S CB 1.460 64.474 63.200 -0.310 0.000 1.112 57 S HN 0.727 nan 8.310 nan 0.000 0.466 58 F N 1.661 121.192 119.950 -0.698 0.000 2.378 58 F HA 0.596 5.123 4.527 0.001 0.000 0.325 58 F C 1.024 176.420 175.800 -0.673 0.000 1.097 58 F CA -0.616 56.851 58.000 -0.889 0.000 1.079 58 F CB 0.779 38.778 39.000 -1.669 0.000 1.240 58 F HN 0.225 nan 8.300 nan 0.000 0.519 59 R N 0.585 121.047 120.500 -0.063 0.000 2.476 59 R HA 0.501 4.841 4.340 0.000 0.000 0.305 59 R C 0.429 176.919 176.300 0.316 0.000 0.965 59 R CA -0.251 55.912 56.100 0.105 0.000 0.867 59 R CB 1.582 31.908 30.300 0.043 0.000 1.176 59 R HN 0.892 nan 8.270 nan 0.000 0.447 60 G N 2.274 111.332 108.800 0.431 0.000 2.614 60 G HA2 -0.183 3.777 3.960 0.000 0.000 0.303 60 G HA3 -0.183 3.777 3.960 0.000 0.000 0.303 60 G C 0.599 175.779 174.900 0.467 0.000 1.270 60 G CA 0.277 45.593 45.100 0.360 0.000 0.988 60 G HN 1.206 nan 8.290 nan 0.000 0.551 61 G N -1.869 107.079 108.800 0.247 0.000 2.528 61 G HA2 0.334 4.294 3.960 0.000 0.000 0.262 61 G HA3 0.334 4.294 3.960 0.000 0.000 0.262 61 G C 0.426 175.396 174.900 0.116 0.000 1.200 61 G CA 1.991 47.163 45.100 0.120 0.000 0.951 61 G HN 2.983 nan 8.290 nan 0.000 0.566 62 S N -1.338 114.372 115.700 0.017 0.000 2.556 62 S HA 0.753 5.223 4.470 0.000 0.000 0.271 62 S C -0.936 173.724 174.600 0.100 0.000 1.135 62 S CA -0.781 57.465 58.200 0.076 0.000 0.858 62 S CB 2.205 65.450 63.200 0.075 0.000 1.114 62 S HN 1.124 nan 8.310 nan 0.000 0.468 63 L N 2.108 123.394 121.223 0.105 0.000 2.333 63 L HA 0.666 5.007 4.340 0.000 0.000 0.280 63 L C 0.044 176.952 176.870 0.063 0.000 1.004 63 L CA -0.671 54.270 54.840 0.169 0.000 0.820 63 L CB 1.681 43.880 42.059 0.234 0.000 1.247 63 L HN 0.696 nan 8.230 nan 0.000 0.416 64 R N 4.559 125.071 120.500 0.019 0.000 2.562 64 R HA 0.703 5.043 4.340 0.000 0.000 0.298 64 R C -1.802 174.557 176.300 0.099 0.000 0.961 64 R CA -0.330 55.646 56.100 -0.206 0.000 0.881 64 R CB 1.834 31.777 30.300 -0.595 0.000 1.159 64 R HN 0.523 nan 8.270 nan 0.000 0.450 65 F N -0.095 119.861 119.950 0.010 0.000 2.703 65 F HA 0.426 4.953 4.527 0.000 0.000 0.308 65 F C -1.709 174.159 175.800 0.113 0.000 1.126 65 F CA -1.268 56.763 58.000 0.051 0.000 0.959 65 F CB 1.100 40.180 39.000 0.133 0.000 1.297 65 F HN 0.249 nan 8.300 nan 0.000 0.441 66 D N 2.980 123.514 120.400 0.223 0.000 2.175 66 D HA 0.575 5.215 4.640 0.000 0.000 0.248 66 D C -0.918 175.711 176.300 0.548 0.000 1.047 66 D CA -0.042 54.111 54.000 0.255 0.000 0.883 66 D CB 2.112 42.976 40.800 0.107 0.000 1.180 66 D HN 0.835 nan 8.370 nan 0.000 0.438 67 M N 1.650 121.615 119.600 0.609 0.000 2.371 67 M HA 0.282 4.763 4.480 0.000 0.000 0.287 67 M C -1.804 174.674 176.300 0.296 0.000 1.149 67 M CA -0.679 54.954 55.300 0.555 0.000 0.929 67 M CB 2.310 35.301 32.600 0.651 0.000 1.683 67 M HN 0.284 nan 8.290 nan 0.000 0.470 68 K N 2.748 123.136 120.400 -0.020 0.000 2.340 68 K HA 0.803 5.123 4.320 0.000 0.000 0.244 68 K C -1.557 175.134 176.600 0.151 0.000 0.973 68 K CA -0.876 55.326 56.287 -0.142 0.000 0.828 68 K CB 1.926 34.027 32.500 -0.665 0.000 1.226 68 K HN 0.773 nan 8.250 nan 0.000 0.437 69 N N 0.783 119.569 118.700 0.144 0.000 2.827 69 N HA 0.011 4.751 4.740 0.000 0.000 0.248 69 N C -0.589 175.023 175.510 0.171 0.000 1.074 69 N CA -0.630 52.570 53.050 0.249 0.000 1.042 69 N CB 1.459 40.050 38.487 0.172 0.000 1.684 69 N HN 0.830 nan 8.380 nan 0.000 0.542 70 E N 0.636 120.965 120.200 0.215 0.000 2.208 70 E HA 0.056 4.406 4.350 0.000 0.000 0.193 70 E C 0.896 177.541 176.600 0.075 0.000 0.988 70 E CA 1.103 57.584 56.400 0.134 0.000 0.828 70 E CB 0.189 29.977 29.700 0.148 0.000 0.763 70 E HN 0.675 nan 8.360 nan 0.000 0.478 71 G N 0.101 108.940 108.800 0.065 0.000 2.949 71 G HA2 0.371 4.331 3.960 0.000 0.000 0.285 71 G HA3 0.371 4.331 3.960 0.000 0.000 0.285 71 G C -1.173 173.748 174.900 0.035 0.000 1.395 71 G CA -0.835 44.288 45.100 0.039 0.000 0.901 71 G HN -0.149 nan 8.290 nan 0.000 0.519 72 K N -0.406 120.006 120.400 0.020 0.000 2.401 72 K HA 0.427 4.747 4.320 0.000 0.000 0.278 72 K C -0.733 175.870 176.600 0.005 0.000 1.018 72 K CA -0.037 56.256 56.287 0.010 0.000 0.981 72 K CB 1.490 33.990 32.500 0.001 0.000 0.933 72 K HN 0.114 nan 8.250 nan 0.000 0.477 73 V N 3.740 123.653 119.914 -0.002 0.000 2.540 73 V HA 0.240 4.360 4.120 0.000 0.000 0.302 73 V C -0.358 175.713 176.094 -0.039 0.000 1.035 73 V CA -0.904 61.394 62.300 -0.004 0.000 0.873 73 V CB 1.772 33.618 31.823 0.039 0.000 0.992 73 V HN 0.647 nan 8.190 nan 0.000 0.428 74 K N 4.587 124.954 120.400 -0.056 0.000 2.185 74 K HA 0.583 4.903 4.320 0.000 0.000 0.269 74 K C -1.107 175.391 176.600 -0.169 0.000 0.987 74 K CA -0.691 55.538 56.287 -0.097 0.000 0.865 74 K CB 1.508 33.962 32.500 -0.077 0.000 1.090 74 K HN 0.403 nan 8.250 nan 0.000 0.450 75 I N 5.408 125.846 120.570 -0.219 0.000 2.336 75 I HA 0.347 4.518 4.170 0.000 0.000 0.292 75 I C -0.337 175.603 176.117 -0.295 0.000 0.991 75 I CA -0.673 60.406 61.300 -0.368 0.000 1.227 75 I CB 0.666 38.484 38.000 -0.304 0.000 1.366 75 I HN 0.433 nan 8.210 nan 0.000 0.466 76 L N 6.687 127.713 121.223 -0.327 0.000 2.359 76 L HA 0.778 5.118 4.340 0.000 0.000 0.256 76 L C -0.182 176.537 176.870 -0.252 0.000 1.026 76 L CA -0.902 53.794 54.840 -0.240 0.000 0.828 76 L CB 2.056 44.022 42.059 -0.156 0.000 1.406 76 L HN 0.424 nan 8.230 nan 0.000 0.413 77 V N -2.469 117.293 119.914 -0.254 0.000 3.001 77 V HA 0.847 4.968 4.120 0.000 0.000 0.314 77 V C -0.989 175.008 176.094 -0.162 0.000 1.099 77 V CA -0.483 61.667 62.300 -0.250 0.000 0.989 77 V CB 2.088 33.518 31.823 -0.656 0.000 1.040 77 V HN 0.831 nan 8.190 nan 0.000 0.434 78 E N 1.698 121.957 120.200 0.098 0.000 2.356 78 E HA 0.374 4.724 4.350 0.000 0.000 0.275 78 E C -1.537 175.302 176.600 0.399 0.000 0.904 78 E CA -0.802 55.714 56.400 0.193 0.000 0.757 78 E CB 2.293 32.099 29.700 0.177 0.000 1.232 78 E HN 0.757 nan 8.360 nan 0.000 0.442 79 N N 1.598 120.580 118.700 0.470 0.000 2.485 79 N HA 0.043 4.784 4.740 0.000 0.000 0.243 79 N C 0.514 176.159 175.510 0.225 0.000 0.987 79 N CA 0.009 53.261 53.050 0.338 0.000 0.940 79 N CB 1.355 40.030 38.487 0.312 0.000 1.122 79 N HN 0.573 nan 8.380 nan 0.000 0.509 80 S N 3.229 119.029 115.700 0.167 0.000 2.387 80 S HA -0.068 4.402 4.470 0.000 0.000 0.226 80 S C 1.195 175.886 174.600 0.151 0.000 1.026 80 S CA 0.620 58.925 58.200 0.176 0.000 0.972 80 S CB -0.073 63.217 63.200 0.149 0.000 0.814 80 S HN 0.564 nan 8.310 nan 0.000 0.477 81 E N 2.253 122.517 120.200 0.106 0.000 2.058 81 E HA -0.088 4.262 4.350 0.000 0.000 0.194 81 E C 2.184 178.832 176.600 0.080 0.000 0.997 81 E CA 1.472 57.919 56.400 0.079 0.000 0.801 81 E CB -0.507 29.219 29.700 0.043 0.000 0.746 81 E HN 0.747 nan 8.360 nan 0.000 0.450 82 A N 0.921 123.796 122.820 0.091 0.000 2.275 82 A HA -0.020 4.300 4.320 0.000 0.000 0.212 82 A C 0.354 178.004 177.584 0.111 0.000 1.201 82 A CA 0.503 52.594 52.037 0.089 0.000 0.843 82 A CB 0.108 19.159 19.000 0.084 0.000 0.873 82 A HN 0.144 nan 8.150 nan 0.000 0.492 83 D N -0.268 120.211 120.400 0.131 0.000 2.697 83 D HA -0.184 4.456 4.640 0.000 0.000 0.238 83 D C -0.088 176.292 176.300 0.134 0.000 1.152 83 D CA 1.479 55.557 54.000 0.129 0.000 0.666 83 D CB -1.247 39.608 40.800 0.091 0.000 1.037 83 D HN 0.779 nan 8.370 nan 0.000 0.423 84 E N 0.405 120.720 120.200 0.191 0.000 2.256 84 E HA 0.423 4.774 4.350 0.000 0.000 0.268 84 E C -0.674 176.043 176.600 0.196 0.000 0.877 84 E CA -0.904 55.625 56.400 0.215 0.000 0.757 84 E CB 0.991 30.871 29.700 0.301 0.000 1.183 84 E HN 0.070 nan 8.360 nan 0.000 0.418 85 K N 3.179 123.623 120.400 0.075 0.000 2.118 85 K HA 0.459 4.779 4.320 0.000 0.000 0.254 85 K C -1.140 175.366 176.600 -0.156 0.000 0.961 85 K CA -0.816 55.440 56.287 -0.051 0.000 0.876 85 K CB 1.451 33.939 32.500 -0.020 0.000 1.077 85 K HN 0.419 nan 8.250 nan 0.000 0.440 86 F N 1.342 120.971 119.950 -0.536 0.000 2.562 86 F HA 0.153 4.680 4.527 0.000 0.000 0.319 86 F C -0.490 175.091 175.800 -0.365 0.000 1.154 86 F CA -0.712 56.957 58.000 -0.551 0.000 0.931 86 F CB 1.706 40.038 39.000 -1.112 0.000 1.198 86 F HN 0.505 nan 8.300 nan 0.000 0.444 87 E N 4.698 124.411 120.200 -0.813 0.000 2.217 87 E HA 0.248 4.599 4.350 0.000 0.000 0.279 87 E C -0.136 176.114 176.600 -0.585 0.000 1.068 87 E CA -0.174 55.885 56.400 -0.568 0.000 0.882 87 E CB 1.180 30.621 29.700 -0.433 0.000 1.039 87 E HN 0.704 nan 8.360 nan 0.000 0.418 88 V N 3.690 123.456 119.914 -0.246 0.000 2.500 88 V HA 0.046 4.166 4.120 0.000 0.000 0.243 88 V C 0.493 176.537 176.094 -0.083 0.000 1.039 88 V CA 0.965 63.222 62.300 -0.071 0.000 1.053 88 V CB -0.049 31.750 31.823 -0.040 0.000 0.695 88 V HN 0.722 nan 8.190 nan 0.000 0.463 89 E N -1.950 118.181 120.200 -0.116 0.000 2.392 89 E HA 0.338 4.688 4.350 0.000 0.000 0.281 89 E C -1.273 175.268 176.600 -0.099 0.000 1.088 89 E CA -0.315 56.034 56.400 -0.086 0.000 0.850 89 E CB 1.543 31.215 29.700 -0.047 0.000 1.267 89 E HN 0.048 nan 8.360 nan 0.000 0.438 90 T N 2.542 117.048 114.554 -0.080 0.000 2.786 90 T HA 0.635 4.985 4.350 0.000 0.000 0.283 90 T C -0.338 174.323 174.700 -0.066 0.000 0.992 90 T CA -0.404 61.653 62.100 -0.071 0.000 0.954 90 T CB 0.167 69.001 68.868 -0.057 0.000 0.934 90 T HN 0.308 nan 8.240 nan 0.000 0.440 91 I N 2.278 122.799 120.570 -0.081 0.000 2.377 91 I HA 0.335 4.505 4.170 0.000 0.000 0.293 91 I C 0.685 176.785 176.117 -0.028 0.000 0.987 91 I CA -0.670 60.569 61.300 -0.101 0.000 1.185 91 I CB 1.814 39.655 38.000 -0.266 0.000 1.341 91 I HN 0.511 nan 8.210 nan 0.000 0.455 92 S N 6.368 122.075 115.700 0.012 0.000 2.593 92 S HA 0.239 4.709 4.470 0.000 0.000 0.269 92 S C -2.267 172.365 174.600 0.054 0.000 1.334 92 S CA -0.825 57.395 58.200 0.033 0.000 1.015 92 S CB 0.353 63.578 63.200 0.043 0.000 0.912 92 S HN 0.378 nan 8.310 nan 0.000 0.541 93 P HA 0.156 nan 4.420 nan 0.000 0.266 93 P C -0.949 176.384 177.300 0.055 0.000 1.195 93 P CA 0.058 63.189 63.100 0.052 0.000 0.768 93 P CB 0.532 32.254 31.700 0.038 0.000 0.838 94 S N 1.115 116.846 115.700 0.051 0.000 2.575 94 S HA 0.291 4.761 4.470 0.000 0.000 0.278 94 S C 0.292 174.863 174.600 -0.049 0.000 1.139 94 S CA -0.642 57.569 58.200 0.019 0.000 0.954 94 S CB 0.612 63.846 63.200 0.057 0.000 1.054 94 S HN 0.437 nan 8.310 nan 0.000 0.483 95 D N 2.840 123.196 120.400 -0.073 0.000 2.355 95 D HA 0.100 4.740 4.640 0.000 0.000 0.218 95 D C 0.225 176.400 176.300 -0.210 0.000 1.004 95 D CA 0.584 54.499 54.000 -0.141 0.000 0.880 95 D CB 0.158 40.899 40.800 -0.098 0.000 0.911 95 D HN 0.599 nan 8.370 nan 0.000 0.528 96 E N -0.813 119.294 120.200 -0.154 0.000 2.277 96 E HA 0.261 4.611 4.350 0.000 0.000 0.266 96 E C -0.889 175.637 176.600 -0.122 0.000 0.901 96 E CA -1.058 55.260 56.400 -0.138 0.000 0.782 96 E CB 1.287 30.956 29.700 -0.052 0.000 1.228 96 E HN 0.005 nan 8.360 nan 0.000 0.424 97 Y N 0.731 120.990 120.300 -0.069 0.000 2.717 97 Y HA 0.050 4.601 4.550 0.000 0.000 0.330 97 Y C 0.223 176.086 175.900 -0.061 0.000 1.217 97 Y CA 0.192 58.274 58.100 -0.029 0.000 1.506 97 Y CB 0.300 38.741 38.460 -0.031 0.000 1.268 97 Y HN 0.122 nan 8.280 nan 0.000 0.561 98 V N 3.114 123.074 119.914 0.078 0.000 2.680 98 V HA 0.334 4.454 4.120 0.000 0.000 0.309 98 V C -0.100 175.780 176.094 -0.356 0.000 1.052 98 V CA -1.096 61.083 62.300 -0.201 0.000 0.908 98 V CB 2.274 33.884 31.823 -0.355 0.000 1.001 98 V HN 0.708 nan 8.190 nan 0.000 0.431 99 T N 4.076 118.366 114.554 -0.439 0.000 2.771 99 T HA 0.562 4.912 4.350 0.000 0.000 0.291 99 T C -0.936 173.324 174.700 -0.733 0.000 0.954 99 T CA 0.170 62.011 62.100 -0.431 0.000 1.045 99 T CB 0.059 68.769 68.868 -0.263 0.000 0.917 99 T HN 0.423 nan 8.240 nan 0.000 0.484 100 Y N 2.230 122.234 120.300 -0.494 0.000 2.409 100 Y HA 0.654 5.204 4.550 0.000 0.000 0.339 100 Y C 0.258 175.804 175.900 -0.590 0.000 1.033 100 Y CA -1.318 56.451 58.100 -0.553 0.000 1.094 100 Y CB 1.299 39.301 38.460 -0.763 0.000 1.210 100 Y HN 0.446 nan 8.280 nan 0.000 0.456 101 I N 4.803 125.214 120.570 -0.265 0.000 2.468 101 I HA 0.402 4.572 4.170 0.000 0.000 0.285 101 I C -1.354 174.676 176.117 -0.144 0.000 1.039 101 I CA -0.479 60.627 61.300 -0.324 0.000 1.074 101 I CB 1.384 39.121 38.000 -0.438 0.000 1.228 101 I HN 0.359 nan 8.210 nan 0.000 0.436 102 L N 4.802 125.980 121.223 -0.075 0.000 2.385 102 L HA 0.513 4.854 4.340 0.000 0.000 0.273 102 L C -0.599 176.292 176.870 0.035 0.000 0.990 102 L CA -0.946 53.901 54.840 0.011 0.000 0.821 102 L CB 1.986 44.083 42.059 0.062 0.000 1.279 102 L HN 0.436 nan 8.230 nan 0.000 0.412 103 D N 1.997 122.426 120.400 0.047 0.000 2.414 103 D HA 0.168 4.808 4.640 0.000 0.000 0.242 103 D C -0.418 175.932 176.300 0.083 0.000 1.129 103 D CA 0.178 54.218 54.000 0.068 0.000 0.885 103 D CB 2.369 43.210 40.800 0.068 0.000 1.198 103 D HN 0.055 nan 8.370 nan 0.000 0.437 104 V N 3.279 123.244 119.914 0.085 0.000 2.334 104 V HA 0.068 4.189 4.120 0.000 0.000 0.281 104 V C 0.529 176.632 176.094 0.015 0.000 1.016 104 V CA -0.511 61.815 62.300 0.044 0.000 0.832 104 V CB 1.549 33.359 31.823 -0.021 0.000 0.999 104 V HN 0.416 nan 8.190 nan 0.000 0.439 105 D N 2.937 123.318 120.400 -0.033 0.000 2.349 105 D HA 0.079 4.719 4.640 0.000 0.000 0.214 105 D C 0.552 176.599 176.300 -0.422 0.000 1.063 105 D CA 0.040 53.983 54.000 -0.094 0.000 0.847 105 D CB 0.278 41.154 40.800 0.126 0.000 0.933 105 D HN 0.381 nan 8.370 nan 0.000 0.513 106 F N 3.486 122.781 119.950 -1.092 0.000 2.612 106 F HA -0.079 4.448 4.527 0.000 0.000 0.389 106 F C 1.362 176.930 175.800 -0.387 0.000 1.055 106 F CA -0.765 56.610 58.000 -1.042 0.000 1.232 106 F CB 0.662 39.238 39.000 -0.707 0.000 1.044 106 F HN -0.054 nan 8.300 nan 0.000 0.560 107 D N 4.630 124.852 120.400 -0.297 0.000 2.349 107 D HA -0.000 4.640 4.640 0.000 0.000 0.224 107 D C 0.263 176.315 176.300 -0.414 0.000 1.029 107 D CA 0.492 54.337 54.000 -0.257 0.000 0.879 107 D CB -0.088 40.632 40.800 -0.133 0.000 0.906 107 D HN 0.359 nan 8.370 nan 0.000 0.528 108 L N -0.159 120.532 121.223 -0.887 0.000 2.323 108 L HA 0.457 4.797 4.340 0.000 0.000 0.265 108 L C -2.473 174.119 176.870 -0.463 0.000 1.012 108 L CA -2.526 51.854 54.840 -0.767 0.000 0.820 108 L CB 2.201 43.657 42.059 -1.005 0.000 1.334 108 L HN -0.343 nan 8.230 nan 0.000 0.427 109 P HA 0.137 nan 4.420 nan 0.000 0.272 109 P C -1.284 176.126 177.300 0.184 0.000 1.223 109 P CA 0.048 63.136 63.100 -0.020 0.000 0.784 109 P CB 0.287 31.931 31.700 -0.093 0.000 0.923 110 F N -0.474 119.561 119.950 0.141 0.000 2.529 110 F HA 0.528 5.056 4.527 0.001 0.000 0.320 110 F C 0.247 176.133 175.800 0.144 0.000 1.118 110 F CA -1.104 57.034 58.000 0.230 0.000 0.915 110 F CB 1.277 40.483 39.000 0.343 0.000 1.161 110 F HN 0.188 nan 8.300 nan 0.000 0.445 111 D N 1.176 121.672 120.400 0.158 0.000 2.431 111 D HA 0.177 4.817 4.640 0.000 0.000 0.213 111 D C -0.033 176.334 176.300 0.112 0.000 1.130 111 D CA -0.055 53.946 54.000 0.002 0.000 0.834 111 D CB 0.245 40.966 40.800 -0.132 0.000 0.985 111 D HN 0.613 nan 8.370 nan 0.000 0.504 112 R N 0.125 120.793 120.500 0.279 0.000 2.628 112 R HA 0.661 5.001 4.340 0.000 0.000 0.288 112 R C -0.840 175.648 176.300 0.314 0.000 0.980 112 R CA -0.636 55.612 56.100 0.246 0.000 0.891 112 R CB 2.519 32.918 30.300 0.165 0.000 1.188 112 R HN -0.042 nan 8.270 nan 0.000 0.450 113 I N 2.255 122.977 120.570 0.254 0.000 2.418 113 I HA 0.322 4.492 4.170 0.000 0.000 0.287 113 I C -0.938 175.165 176.117 -0.024 0.000 1.008 113 I CA -0.821 60.538 61.300 0.097 0.000 1.104 113 I CB 2.056 40.157 38.000 0.169 0.000 1.264 113 I HN 0.391 nan 8.210 nan 0.000 0.438 114 D N 5.999 126.253 120.400 -0.243 0.000 2.350 114 D HA 0.501 5.141 4.640 0.000 0.000 0.245 114 D C -1.006 174.906 176.300 -0.647 0.000 1.036 114 D CA -0.098 53.760 54.000 -0.237 0.000 0.848 114 D CB 1.964 42.697 40.800 -0.112 0.000 1.307 114 D HN 0.105 nan 8.370 nan 0.000 0.469 115 F N 1.074 120.922 119.950 -0.170 0.000 2.403 115 F HA 0.306 4.833 4.527 -0.000 0.000 0.355 115 F C 0.463 176.140 175.800 -0.205 0.000 1.119 115 F CA -0.788 57.095 58.000 -0.194 0.000 1.007 115 F CB 1.602 40.483 39.000 -0.199 0.000 1.194 115 F HN 0.021 nan 8.300 nan 0.000 0.443 116 Q N 2.093 121.854 119.800 -0.064 0.000 2.333 116 Q HA 0.235 4.575 4.340 0.000 0.000 0.267 116 Q C -1.082 174.887 176.000 -0.052 0.000 1.012 116 Q CA -0.915 54.830 55.803 -0.098 0.000 0.824 116 Q CB 1.723 30.425 28.738 -0.059 0.000 1.290 116 Q HN 0.554 nan 8.270 nan 0.000 0.449 117 D N 3.253 123.613 120.400 -0.067 0.000 2.482 117 D HA 0.108 4.748 4.640 0.000 0.000 0.244 117 D C 0.709 177.005 176.300 -0.007 0.000 1.242 117 D CA 0.440 54.417 54.000 -0.038 0.000 1.097 117 D CB 0.425 41.192 40.800 -0.056 0.000 1.109 117 D HN 0.654 nan 8.370 nan 0.000 0.510 118 A N 4.980 127.798 122.820 -0.003 0.000 1.883 118 A HA -0.123 4.198 4.320 0.000 0.000 0.217 118 A C -0.162 177.429 177.584 0.012 0.000 1.186 118 A CA 0.986 53.027 52.037 0.007 0.000 0.624 118 A CB -1.320 17.677 19.000 -0.006 0.000 0.822 118 A HN 0.516 nan 8.150 nan 0.000 0.444 119 P HA 0.110 nan 4.420 nan 0.000 0.221 119 P C 0.967 178.274 177.300 0.013 0.000 1.150 119 P CA 1.384 64.489 63.100 0.009 0.000 0.800 119 P CB -0.162 31.541 31.700 0.006 0.000 0.787 120 G N -0.415 108.393 108.800 0.013 0.000 2.160 120 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 120 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 120 G C 0.603 175.508 174.900 0.009 0.000 1.022 120 G CA 0.026 45.138 45.100 0.019 0.000 0.741 120 G HN 0.291 nan 8.290 nan 0.000 0.508 121 N N 0.257 118.957 118.700 0.000 0.000 2.203 121 N HA 0.337 5.077 4.740 0.000 0.000 0.207 121 N C 1.668 177.171 175.510 -0.012 0.000 1.130 121 N CA 1.091 54.140 53.050 -0.002 0.000 0.861 121 N CB 0.483 38.971 38.487 0.001 0.000 1.005 121 N HN 1.477 nan 8.380 nan 0.000 0.507 122 G N 1.070 109.856 108.800 -0.023 0.000 2.136 122 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 122 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 122 G C -0.550 174.319 174.900 -0.052 0.000 0.989 122 G CA -0.271 44.803 45.100 -0.043 0.000 0.682 122 G HN 0.232 nan 8.290 nan 0.000 0.522 123 D N 0.593 120.973 120.400 -0.034 0.000 2.487 123 D HA 0.178 4.818 4.640 0.000 0.000 0.243 123 D C 1.269 177.526 176.300 -0.072 0.000 1.154 123 D CA 0.371 54.358 54.000 -0.022 0.000 0.876 123 D CB 0.574 41.379 40.800 0.008 0.000 1.161 123 D HN 0.412 nan 8.370 nan 0.000 0.478 124 R N 1.814 122.249 120.500 -0.109 0.000 2.582 124 R HA 0.515 4.855 4.340 0.000 0.000 0.271 124 R C 0.076 176.197 176.300 -0.297 0.000 1.078 124 R CA -0.319 55.571 56.100 -0.350 0.000 1.127 124 R CB 0.818 30.732 30.300 -0.644 0.000 1.038 124 R HN 0.388 nan 8.270 nan 0.000 0.500 125 I N 1.076 121.379 120.570 -0.445 0.000 2.533 125 I HA 0.341 4.511 4.170 0.000 0.000 0.290 125 I C -0.688 175.291 176.117 -0.230 0.000 1.056 125 I CA -0.594 60.618 61.300 -0.146 0.000 1.057 125 I CB 1.965 39.906 38.000 -0.098 0.000 1.240 125 I HN 0.341 nan 8.210 nan 0.000 0.423 126 W N 6.887 128.151 121.300 -0.059 0.000 2.600 126 W HA 0.661 5.321 4.660 0.000 0.000 0.325 126 W C -0.907 175.685 176.519 0.122 0.000 1.034 126 W CA -0.603 56.750 57.345 0.014 0.000 1.226 126 W CB 2.137 31.596 29.460 -0.002 0.000 1.379 126 W HN 0.185 nan 8.180 nan 0.000 0.466 127 I N 3.117 123.886 120.570 0.330 0.000 2.582 127 I HA 0.391 4.561 4.170 0.000 0.000 0.292 127 I C -0.332 176.023 176.117 0.396 0.000 1.066 127 I CA -0.841 60.625 61.300 0.277 0.000 1.053 127 I CB 2.295 40.255 38.000 -0.067 0.000 1.241 127 I HN 0.206 nan 8.210 nan 0.000 0.421 128 K N 3.857 124.411 120.400 0.257 0.000 2.482 128 K HA 0.485 4.805 4.320 0.000 0.000 0.257 128 K C -0.788 175.709 176.600 -0.173 0.000 0.969 128 K CA -1.038 55.302 56.287 0.088 0.000 0.842 128 K CB 1.609 34.102 32.500 -0.011 0.000 1.359 128 K HN 0.547 nan 8.250 nan 0.000 0.441 129 N N 1.149 119.649 118.700 -0.333 0.000 2.727 129 N HA -0.198 4.542 4.740 0.000 0.000 0.251 129 N C -1.191 174.192 175.510 -0.212 0.000 1.040 129 N CA 0.460 53.369 53.050 -0.234 0.000 0.712 129 N CB -1.038 37.390 38.487 -0.099 0.000 0.912 129 N HN 0.432 nan 8.380 nan 0.000 0.545 130 L N 0.062 121.007 121.223 -0.464 0.000 2.265 130 L HA 0.570 4.910 4.340 0.000 0.000 0.288 130 L C -0.440 176.400 176.870 -0.050 0.000 1.058 130 L CA -0.425 54.297 54.840 -0.197 0.000 0.809 130 L CB 1.534 43.395 42.059 -0.330 0.000 1.179 130 L HN -0.006 nan 8.230 nan 0.000 0.429 131 V N 4.734 124.717 119.914 0.115 0.000 2.760 131 V HA 0.386 4.506 4.120 0.000 0.000 0.309 131 V C -0.770 175.485 176.094 0.270 0.000 1.077 131 V CA -0.738 61.691 62.300 0.215 0.000 0.910 131 V CB 1.638 33.669 31.823 0.346 0.000 1.008 131 V HN 0.802 nan 8.190 nan 0.000 0.424 132 H N 2.399 121.520 119.070 0.086 0.000 2.459 132 H HA 0.596 5.152 4.556 0.000 0.000 0.332 132 H C -0.711 174.674 175.328 0.096 0.000 1.094 132 H CA -0.074 55.974 56.048 -0.000 0.000 1.224 132 H CB 2.027 31.477 29.762 -0.520 0.000 1.449 132 H HN 0.699 nan 8.280 nan 0.000 0.484 133 S N 2.288 117.722 115.700 -0.442 0.000 2.509 133 S HA 0.107 4.577 4.470 0.000 0.000 0.297 133 S C 1.251 175.315 174.600 -0.893 0.000 1.118 133 S CA -0.131 57.647 58.200 -0.704 0.000 1.074 133 S CB 1.001 63.874 63.200 -0.545 0.000 1.038 133 S HN 0.821 nan 8.310 nan 0.000 0.498 134 T N 1.654 115.907 114.554 -0.503 0.000 3.085 134 T HA 0.240 4.591 4.350 0.000 0.000 0.263 134 T C 0.952 175.572 174.700 -0.133 0.000 1.127 134 T CA 0.356 62.355 62.100 -0.169 0.000 1.103 134 T CB -0.421 68.434 68.868 -0.022 0.000 0.921 134 T HN 0.637 nan 8.240 nan 0.000 0.510 135 G N 1.345 110.019 108.800 -0.209 0.000 2.531 135 G HA2 0.504 4.464 3.960 0.000 0.000 0.313 135 G HA3 0.504 4.464 3.960 0.000 0.000 0.313 135 G C -0.094 174.798 174.900 -0.013 0.000 1.238 135 G CA -0.329 44.713 45.100 -0.096 0.000 0.994 135 G HN 0.518 nan 8.290 nan 0.000 0.493 136 S N -1.120 114.601 115.700 0.034 0.000 2.624 136 S HA 0.460 4.930 4.470 0.000 0.000 0.263 136 S C 1.702 176.376 174.600 0.123 0.000 1.287 136 S CA 0.358 58.598 58.200 0.068 0.000 0.990 136 S CB 1.331 64.564 63.200 0.055 0.000 0.950 136 S HN 1.288 nan 8.310 nan 0.000 0.561 137 A N 0.820 123.696 122.820 0.094 0.000 1.902 137 A HA -0.090 4.231 4.320 0.000 0.000 0.217 137 A C 1.774 179.419 177.584 0.102 0.000 1.181 137 A CA 1.990 54.074 52.037 0.079 0.000 0.623 137 A CB -1.536 17.471 19.000 0.013 0.000 0.818 137 A HN 0.986 nan 8.150 nan 0.000 0.443 138 D N -0.393 120.054 120.400 0.078 0.000 2.149 138 D HA -0.138 4.502 4.640 0.000 0.000 0.198 138 D C 0.969 177.326 176.300 0.096 0.000 0.990 138 D CA 1.520 55.562 54.000 0.070 0.000 0.839 138 D CB -0.007 40.824 40.800 0.050 0.000 0.948 138 D HN 0.393 nan 8.370 nan 0.000 0.460 139 D N -1.100 119.370 120.400 0.116 0.000 2.350 139 D HA -0.031 4.610 4.640 0.000 0.000 0.213 139 D C 0.015 176.416 176.300 0.169 0.000 1.031 139 D CA -0.158 53.907 54.000 0.108 0.000 0.861 139 D CB -0.122 40.719 40.800 0.069 0.000 0.926 139 D HN 0.194 nan 8.370 nan 0.000 0.520 140 F N 2.051 122.041 119.950 0.067 0.000 2.590 140 F HA -0.005 4.522 4.527 0.000 0.000 0.389 140 F C 0.111 175.979 175.800 0.113 0.000 1.049 140 F CA -0.019 58.063 58.000 0.137 0.000 1.199 140 F CB 0.479 39.535 39.000 0.093 0.000 1.058 140 F HN -0.363 nan 8.300 nan 0.000 0.556 141 V N 6.379 126.289 119.914 -0.007 0.000 2.333 141 V HA 0.084 4.205 4.120 0.000 0.000 0.274 141 V C -0.142 175.796 176.094 -0.260 0.000 1.028 141 V CA -0.925 61.327 62.300 -0.080 0.000 0.851 141 V CB 1.093 32.837 31.823 -0.131 0.000 1.000 141 V HN 0.527 nan 8.190 nan 0.000 0.456 142 D N 7.148 127.565 120.400 0.028 0.000 2.349 142 D HA 0.196 4.836 4.640 0.000 0.000 0.266 142 D C -1.405 174.833 176.300 -0.104 0.000 1.293 142 D CA -0.733 53.328 54.000 0.100 0.000 0.926 142 D CB 1.090 41.977 40.800 0.146 0.000 1.090 142 D HN 0.398 nan 8.370 nan 0.000 0.502 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 62.975 63.100 -0.208 0.000 0.800 143 P CB 0.000 31.559 31.700 -0.236 0.000 0.726