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 1uf3_1_H DATA FIRST_RESID 2 DATA SEQUENCE RRTVRYILAT SNPXGDLEAL EKFVKLAPDT GADAIALIGN LXPKAAKSRD DATA SEQUENCE YAAFFRILSE AHLPTAYVPG PQDAPIWEYL REAANVELVH PEXRNVHETF DATA SEQUENCE TFWRGPYLVA GVGGEIADEG EPEEHEALRY PAWVAEYRLK ALWELKDYPK DATA SEQUENCE IFLFHTXPYH KGLNEQGSHE VAHLIKTHNP LLVLVAGKGQ KHEXLGASWV DATA SEQUENCE VVPGDLSEGE YSLLDLRARK LETGNVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.104 56.100 0.006 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 R N -0.267 120.243 120.500 0.017 0.000 3.029 3 R HA 0.427 4.762 4.340 -0.008 0.000 0.239 3 R C -0.333 175.993 176.300 0.044 0.000 1.351 3 R CA -0.909 55.209 56.100 0.030 0.000 1.052 3 R CB 1.514 31.834 30.300 0.032 0.000 1.354 3 R HN 0.534 nan 8.270 nan 0.000 0.499 4 T N 0.383 114.972 114.554 0.059 0.000 2.946 4 T HA 0.054 4.399 4.350 -0.008 0.000 0.311 4 T C -0.034 174.730 174.700 0.106 0.000 1.063 4 T CA -0.207 61.951 62.100 0.096 0.000 1.139 4 T CB 0.300 69.220 68.868 0.087 0.000 0.994 4 T HN 0.148 nan 8.240 nan 0.000 0.547 5 V N 7.090 127.114 119.914 0.183 0.000 2.455 5 V HA 0.341 4.456 4.120 -0.008 0.000 0.273 5 V C 1.220 177.367 176.094 0.089 0.000 1.045 5 V CA 0.086 62.455 62.300 0.116 0.000 0.976 5 V CB 1.067 32.971 31.823 0.136 0.000 0.993 5 V HN 0.978 nan 8.190 nan 0.000 0.475 6 R N 3.642 124.106 120.500 -0.061 0.000 2.428 6 R HA 0.218 4.553 4.340 -0.008 0.000 0.193 6 R C -0.440 175.612 176.300 -0.413 0.000 0.852 6 R CA -0.073 55.859 56.100 -0.280 0.000 1.055 6 R CB 0.526 30.527 30.300 -0.497 0.000 1.343 6 R HN 0.590 nan 8.270 nan 0.000 0.655 7 Y N 1.104 121.419 120.300 0.025 0.000 2.331 7 Y HA 0.481 5.025 4.550 -0.009 0.000 0.338 7 Y C -0.340 175.568 175.900 0.013 0.000 0.992 7 Y CA -0.861 57.257 58.100 0.030 0.000 1.121 7 Y CB 1.571 40.043 38.460 0.020 0.000 1.184 7 Y HN -0.049 nan 8.280 nan 0.000 0.469 8 I N 4.822 125.499 120.570 0.178 0.000 2.406 8 I HA 0.243 4.408 4.170 -0.008 0.000 0.290 8 I C -1.026 175.185 176.117 0.157 0.000 0.999 8 I CA -0.976 60.405 61.300 0.136 0.000 1.124 8 I CB 1.705 39.803 38.000 0.163 0.000 1.289 8 I HN 0.397 nan 8.210 nan 0.000 0.441 9 L N 7.226 128.523 121.223 0.124 0.000 2.265 9 L HA 0.786 5.121 4.340 -0.008 0.000 0.288 9 L C -0.205 176.843 176.870 0.297 0.000 1.058 9 L CA 0.260 55.187 54.840 0.145 0.000 0.809 9 L CB 0.772 42.789 42.059 -0.070 0.000 1.179 9 L HN 0.728 nan 8.230 nan 0.000 0.429 10 A N 3.410 126.448 122.820 0.364 0.000 2.498 10 A HA 0.888 5.203 4.320 -0.008 0.000 0.298 10 A C -0.520 177.240 177.584 0.293 0.000 1.075 10 A CA -0.219 52.013 52.037 0.325 0.000 0.714 10 A CB 1.912 21.014 19.000 0.169 0.000 1.299 10 A HN 0.703 nan 8.150 nan 0.000 0.407 11 T N -0.654 113.965 114.554 0.108 0.000 2.718 11 T HA 0.711 5.056 4.350 -0.008 0.000 0.306 11 T C -1.089 173.573 174.700 -0.064 0.000 1.485 11 T CA 0.341 62.421 62.100 -0.033 0.000 0.997 11 T CB 1.221 69.917 68.868 -0.287 0.000 1.504 11 T HN 2.176 nan 8.240 nan 0.000 0.497 12 S N 1.453 117.111 115.700 -0.070 0.000 2.607 12 S HA 0.646 5.111 4.470 -0.008 0.000 0.273 12 S C -0.381 174.195 174.600 -0.040 0.000 1.148 12 S CA -0.451 57.724 58.200 -0.042 0.000 0.833 12 S CB 1.409 64.583 63.200 -0.044 0.000 1.130 12 S HN 1.132 nan 8.310 nan 0.000 0.470 13 N N 1.392 120.088 118.700 -0.008 0.000 2.688 13 N HA -0.089 4.646 4.740 -0.008 0.000 0.258 13 N C -2.370 173.127 175.510 -0.023 0.000 1.016 13 N CA 0.930 53.978 53.050 -0.003 0.000 0.747 13 N CB -0.639 37.854 38.487 0.009 0.000 0.895 13 N HN 0.611 nan 8.380 nan 0.000 0.543 17 D N 2.078 122.478 120.400 0.000 0.000 2.545 17 D HA 0.201 4.836 4.640 -0.008 0.000 0.227 17 D C 1.959 178.250 176.300 -0.014 0.000 1.150 17 D CA -0.290 53.704 54.000 -0.009 0.000 1.046 17 D CB -0.154 40.639 40.800 -0.012 0.000 1.098 17 D HN 0.239 nan 8.370 nan 0.000 0.502 18 L N 1.548 122.758 121.223 -0.021 0.000 2.081 18 L HA -0.175 4.160 4.340 -0.008 0.000 0.212 18 L C 2.285 179.118 176.870 -0.062 0.000 1.080 18 L CA 1.166 55.973 54.840 -0.056 0.000 0.754 18 L CB -0.310 41.719 42.059 -0.049 0.000 0.893 18 L HN 0.426 nan 8.230 nan 0.000 0.433 19 E N 0.460 120.638 120.200 -0.037 0.000 2.077 19 E HA -0.242 4.103 4.350 -0.008 0.000 0.193 19 E C 2.207 178.795 176.600 -0.020 0.000 0.989 19 E CA 1.256 57.639 56.400 -0.028 0.000 0.800 19 E CB 0.026 29.716 29.700 -0.017 0.000 0.746 19 E HN 0.467 nan 8.360 nan 0.000 0.452 20 A N 1.289 124.102 122.820 -0.013 0.000 1.969 20 A HA -0.103 4.212 4.320 -0.008 0.000 0.218 20 A C 2.206 179.797 177.584 0.012 0.000 1.169 20 A CA 0.666 52.708 52.037 0.008 0.000 0.635 20 A CB -0.535 18.470 19.000 0.008 0.000 0.810 20 A HN 0.393 nan 8.150 nan 0.000 0.445 21 L N -0.261 120.934 121.223 -0.046 0.000 2.046 21 L HA -0.212 4.123 4.340 -0.008 0.000 0.208 21 L C 2.539 179.390 176.870 -0.031 0.000 1.077 21 L CA 2.096 56.883 54.840 -0.088 0.000 0.747 21 L CB -0.552 41.333 42.059 -0.291 0.000 0.896 21 L HN 0.558 nan 8.230 nan 0.000 0.432 22 E N -0.187 119.976 120.200 -0.063 0.000 2.058 22 E HA -0.271 4.074 4.350 -0.008 0.000 0.194 22 E C 2.126 178.705 176.600 -0.034 0.000 0.997 22 E CA 1.315 57.679 56.400 -0.058 0.000 0.801 22 E CB -0.056 29.610 29.700 -0.056 0.000 0.746 22 E HN 0.481 nan 8.360 nan 0.000 0.450 23 K N 0.312 120.706 120.400 -0.010 0.000 2.057 23 K HA -0.159 4.156 4.320 -0.008 0.000 0.207 23 K C 2.046 178.629 176.600 -0.028 0.000 1.049 23 K CA 1.222 57.502 56.287 -0.012 0.000 0.931 23 K CB -0.299 32.211 32.500 0.016 0.000 0.714 23 K HN 0.057 nan 8.250 nan 0.000 0.440 24 F N 1.643 121.506 119.950 -0.146 0.000 2.095 24 F HA -0.252 4.270 4.527 -0.008 0.000 0.298 24 F C 1.912 177.590 175.800 -0.204 0.000 1.104 24 F CA 1.272 59.146 58.000 -0.209 0.000 1.232 24 F CB -0.289 38.618 39.000 -0.156 0.000 0.987 24 F HN -0.270 nan 8.300 nan 0.000 0.475 25 V N 0.506 120.343 119.914 -0.129 0.000 2.358 25 V HA -0.285 3.830 4.120 -0.008 0.000 0.246 25 V C 2.278 178.242 176.094 -0.216 0.000 1.047 25 V CA 2.180 64.356 62.300 -0.207 0.000 1.035 25 V CB -0.690 31.073 31.823 -0.101 0.000 0.658 25 V HN 0.257 nan 8.190 nan 0.000 0.452 26 K N -0.240 120.067 120.400 -0.155 0.000 2.360 26 K HA -0.057 4.257 4.320 -0.008 0.000 0.201 26 K C 1.926 178.428 176.600 -0.163 0.000 1.046 26 K CA 0.999 57.210 56.287 -0.127 0.000 0.945 26 K CB -0.172 32.277 32.500 -0.085 0.000 0.750 26 K HN 0.398 nan 8.250 nan 0.000 0.464 27 L N -0.095 120.977 121.223 -0.251 0.000 2.270 27 L HA -0.036 4.299 4.340 -0.008 0.000 0.210 27 L C 2.452 179.144 176.870 -0.297 0.000 1.104 27 L CA 0.355 55.025 54.840 -0.283 0.000 0.804 27 L CB -0.504 41.296 42.059 -0.431 0.000 0.937 27 L HN 0.154 nan 8.230 nan 0.000 0.450 28 A N 1.642 124.247 122.820 -0.357 0.000 1.894 28 A HA -0.228 4.087 4.320 -0.008 0.000 0.220 28 A C 0.036 177.512 177.584 -0.180 0.000 1.237 28 A CA 2.513 54.373 52.037 -0.295 0.000 0.660 28 A CB -2.125 16.717 19.000 -0.264 0.000 0.835 28 A HN 0.305 nan 8.150 nan 0.000 0.461 29 P HA -0.151 nan 4.420 nan 0.000 0.216 29 P C 0.328 177.572 177.300 -0.094 0.000 1.150 29 P CA 1.615 64.657 63.100 -0.097 0.000 0.837 29 P CB -0.261 31.393 31.700 -0.076 0.000 0.786 30 D N -1.021 119.319 120.400 -0.100 0.000 2.219 30 D HA -0.096 4.539 4.640 -0.008 0.000 0.205 30 D C 1.989 178.237 176.300 -0.086 0.000 0.970 30 D CA 1.306 55.257 54.000 -0.082 0.000 0.851 30 D CB -0.929 39.828 40.800 -0.072 0.000 0.943 30 D HN 0.170 nan 8.370 nan 0.000 0.488 31 T N -1.289 113.201 114.554 -0.106 0.000 3.067 31 T HA 0.174 4.519 4.350 -0.008 0.000 0.261 31 T C 1.349 175.972 174.700 -0.129 0.000 1.110 31 T CA 1.236 63.279 62.100 -0.096 0.000 1.113 31 T CB -0.211 68.603 68.868 -0.091 0.000 0.917 31 T HN 0.285 nan 8.240 nan 0.000 0.499 32 G N 1.003 109.730 108.800 -0.122 0.000 2.160 32 G HA2 -0.104 3.851 3.960 -0.008 0.000 0.251 32 G HA3 -0.104 3.851 3.960 -0.008 0.000 0.251 32 G C 0.211 175.062 174.900 -0.082 0.000 1.008 32 G CA 0.198 45.222 45.100 -0.127 0.000 0.724 32 G HN 1.005 nan 8.290 nan 0.000 0.514 33 A N -0.363 122.420 122.820 -0.061 0.000 2.498 33 A HA 0.524 4.839 4.320 -0.008 0.000 0.239 33 A C 1.167 178.750 177.584 -0.002 0.000 1.068 33 A CA 0.800 52.836 52.037 -0.002 0.000 0.766 33 A CB 0.359 19.327 19.000 -0.053 0.000 1.003 33 A HN 0.228 nan 8.150 nan 0.000 0.497 34 D N 0.269 120.685 120.400 0.026 0.000 2.355 34 D HA 0.367 5.002 4.640 -0.008 0.000 0.206 34 D C 0.593 176.780 176.300 -0.188 0.000 1.010 34 D CA 1.568 55.542 54.000 -0.044 0.000 0.875 34 D CB 0.471 41.266 40.800 -0.009 0.000 0.966 34 D HN 0.745 nan 8.370 nan 0.000 0.512 35 A N -0.036 122.658 122.820 -0.210 0.000 2.599 35 A HA 0.679 4.994 4.320 -0.008 0.000 0.290 35 A C -1.620 175.885 177.584 -0.132 0.000 1.101 35 A CA -0.602 51.210 52.037 -0.375 0.000 0.674 35 A CB 1.140 19.548 19.000 -0.988 0.000 1.277 35 A HN -0.010 nan 8.150 nan 0.000 0.419 36 I N 0.225 120.778 120.570 -0.029 0.000 2.545 36 I HA 0.649 4.814 4.170 -0.008 0.000 0.292 36 I C 0.099 176.436 176.117 0.367 0.000 1.040 36 I CA -0.622 60.790 61.300 0.187 0.000 1.068 36 I CB 2.185 40.308 38.000 0.205 0.000 1.251 36 I HN 0.845 nan 8.210 nan 0.000 0.424 37 A N 6.993 130.036 122.820 0.373 0.000 2.356 37 A HA 0.866 5.181 4.320 -0.008 0.000 0.310 37 A C -1.448 176.306 177.584 0.284 0.000 1.075 37 A CA -0.466 51.779 52.037 0.348 0.000 0.746 37 A CB 1.553 20.716 19.000 0.272 0.000 1.221 37 A HN 0.717 nan 8.150 nan 0.000 0.443 38 L N 3.378 124.777 121.223 0.293 0.000 2.410 38 L HA 0.719 5.054 4.340 -0.008 0.000 0.270 38 L C -1.403 175.594 176.870 0.211 0.000 0.983 38 L CA -0.588 54.387 54.840 0.225 0.000 0.822 38 L CB 1.473 43.688 42.059 0.260 0.000 1.285 38 L HN 0.690 nan 8.230 nan 0.000 0.409 39 I N 3.650 124.290 120.570 0.118 0.000 2.525 39 I HA 0.486 4.650 4.170 -0.008 0.000 0.301 39 I C 1.052 177.224 176.117 0.092 0.000 0.992 39 I CA -0.564 60.797 61.300 0.102 0.000 1.162 39 I CB 1.796 39.826 38.000 0.050 0.000 1.332 39 I HN 0.689 nan 8.210 nan 0.000 0.458 40 G N 3.671 112.528 108.800 0.095 0.000 2.631 40 G HA2 0.056 4.011 3.960 -0.008 0.000 0.271 40 G HA3 0.056 4.011 3.960 -0.008 0.000 0.271 40 G C -0.058 174.922 174.900 0.133 0.000 1.302 40 G CA -0.567 44.555 45.100 0.037 0.000 1.002 40 G HN 0.664 nan 8.290 nan 0.000 0.519 41 N N 0.161 118.885 118.700 0.041 0.000 2.497 41 N HA 0.093 4.828 4.740 -0.008 0.000 0.268 41 N C 0.710 176.133 175.510 -0.144 0.000 1.171 41 N CA -0.065 52.930 53.050 -0.092 0.000 0.948 41 N CB 1.174 39.595 38.487 -0.110 0.000 1.069 41 N HN 0.238 nan 8.380 nan 0.000 0.460 45 K N 0.380 120.743 120.400 -0.062 0.000 2.127 45 K HA -0.155 4.160 4.320 -0.008 0.000 0.208 45 K C 1.606 178.195 176.600 -0.017 0.000 1.047 45 K CA 2.098 58.362 56.287 -0.038 0.000 0.927 45 K CB -0.540 31.936 32.500 -0.041 0.000 0.716 45 K HN 0.489 nan 8.250 nan 0.000 0.450 46 A N 1.107 123.910 122.820 -0.028 0.000 1.972 46 A HA 0.049 4.364 4.320 -0.008 0.000 0.219 46 A C 1.164 178.739 177.584 -0.015 0.000 1.169 46 A CA 1.142 53.168 52.037 -0.018 0.000 0.635 46 A CB -0.717 18.268 19.000 -0.025 0.000 0.810 46 A HN 0.515 nan 8.150 nan 0.000 0.446 47 A N -0.243 122.548 122.820 -0.048 0.000 2.536 47 A HA 0.367 4.682 4.320 -0.008 0.000 0.234 47 A C 0.564 178.167 177.584 0.032 0.000 1.076 47 A CA 0.526 52.519 52.037 -0.073 0.000 0.769 47 A CB 0.119 18.971 19.000 -0.246 0.000 1.020 47 A HN 0.526 nan 8.150 nan 0.000 0.508 48 K N 0.187 120.616 120.400 0.049 0.000 2.349 48 K HA 0.420 4.735 4.320 -0.008 0.000 0.243 48 K C 1.303 178.043 176.600 0.233 0.000 1.058 48 K CA -0.436 55.935 56.287 0.140 0.000 0.871 48 K CB 1.563 34.113 32.500 0.084 0.000 1.337 48 K HN 0.588 nan 8.250 nan 0.000 0.469 49 S N 1.237 117.074 115.700 0.227 0.000 2.368 49 S HA -0.244 4.221 4.470 -0.008 0.000 0.226 49 S C 1.769 176.493 174.600 0.207 0.000 1.044 49 S CA 2.168 60.514 58.200 0.243 0.000 1.062 49 S CB -0.441 62.849 63.200 0.149 0.000 0.931 49 S HN 0.610 nan 8.310 nan 0.000 0.440 50 R N 1.517 122.093 120.500 0.126 0.000 2.159 50 R HA -0.106 4.229 4.340 -0.008 0.000 0.237 50 R C 1.171 177.513 176.300 0.070 0.000 1.131 50 R CA 1.788 57.942 56.100 0.091 0.000 0.982 50 R CB -0.596 29.739 30.300 0.058 0.000 0.868 50 R HN 0.318 nan 8.270 nan 0.000 0.453 51 D N 0.375 120.798 120.400 0.038 0.000 2.123 51 D HA -0.120 4.515 4.640 -0.008 0.000 0.200 51 D C 1.685 177.905 176.300 -0.133 0.000 0.976 51 D CA 1.242 55.195 54.000 -0.078 0.000 0.831 51 D CB -0.236 40.452 40.800 -0.186 0.000 0.974 51 D HN 0.323 nan 8.370 nan 0.000 0.469 52 Y N 1.582 121.861 120.300 -0.034 0.000 2.293 52 Y HA -0.067 4.478 4.550 -0.007 0.000 0.291 52 Y C 2.543 178.462 175.900 0.031 0.000 1.137 52 Y CA 0.843 58.876 58.100 -0.112 0.000 1.202 52 Y CB -0.352 38.093 38.460 -0.026 0.000 0.990 52 Y HN -0.085 nan 8.280 nan 0.000 0.537 53 A N 0.274 123.246 122.820 0.254 0.000 1.883 53 A HA -0.205 4.110 4.320 -0.008 0.000 0.217 53 A C 2.444 180.124 177.584 0.160 0.000 1.186 53 A CA 2.008 54.184 52.037 0.232 0.000 0.624 53 A CB -1.264 17.831 19.000 0.160 0.000 0.822 53 A HN 0.407 nan 8.150 nan 0.000 0.444 54 A N -1.388 121.486 122.820 0.089 0.000 1.902 54 A HA -0.034 4.281 4.320 -0.008 0.000 0.217 54 A C 2.081 179.681 177.584 0.027 0.000 1.181 54 A CA 1.549 53.612 52.037 0.043 0.000 0.623 54 A CB -0.724 18.284 19.000 0.013 0.000 0.818 54 A HN 0.669 nan 8.150 nan 0.000 0.443 55 F N -0.441 119.403 119.950 -0.177 0.000 2.069 55 F HA -0.184 4.339 4.527 -0.007 0.000 0.298 55 F C 1.993 177.647 175.800 -0.244 0.000 1.113 55 F CA 1.994 59.822 58.000 -0.288 0.000 1.214 55 F CB -0.329 38.366 39.000 -0.508 0.000 0.978 55 F HN 0.243 nan 8.300 nan 0.000 0.474 56 F N 0.036 120.119 119.950 0.223 0.000 2.293 56 F HA -0.133 4.388 4.527 -0.010 0.000 0.300 56 F C 2.623 178.383 175.800 -0.066 0.000 1.086 56 F CA 1.045 59.083 58.000 0.063 0.000 1.375 56 F CB -0.412 38.638 39.000 0.084 0.000 1.045 56 F HN -0.105 nan 8.300 nan 0.000 0.516 57 R N 0.943 121.511 120.500 0.113 0.000 2.075 57 R HA -0.134 4.201 4.340 -0.008 0.000 0.232 57 R C 2.123 178.374 176.300 -0.082 0.000 1.126 57 R CA 1.409 57.515 56.100 0.010 0.000 0.963 57 R CB -0.357 29.959 30.300 0.027 0.000 0.858 57 R HN 0.272 nan 8.270 nan 0.000 0.435 58 I N 0.585 121.083 120.570 -0.120 0.000 2.252 58 I HA -0.278 3.887 4.170 -0.008 0.000 0.245 58 I C 2.338 178.337 176.117 -0.196 0.000 1.102 58 I CA 0.945 62.143 61.300 -0.170 0.000 1.385 58 I CB -0.134 37.728 38.000 -0.230 0.000 1.064 58 I HN 0.289 nan 8.210 nan 0.000 0.414 59 L N 0.465 121.548 121.223 -0.233 0.000 2.083 59 L HA -0.211 4.124 4.340 -0.008 0.000 0.209 59 L C 2.730 179.525 176.870 -0.126 0.000 1.083 59 L CA 1.905 56.647 54.840 -0.163 0.000 0.752 59 L CB -0.302 41.696 42.059 -0.102 0.000 0.899 59 L HN 0.402 nan 8.230 nan 0.000 0.433 60 S N -1.368 114.221 115.700 -0.185 0.000 2.474 60 S HA -0.184 4.281 4.470 -0.008 0.000 0.235 60 S C 1.425 175.733 174.600 -0.487 0.000 0.997 60 S CA 0.879 58.845 58.200 -0.390 0.000 0.949 60 S CB -0.347 62.450 63.200 -0.673 0.000 0.766 60 S HN 0.532 nan 8.310 nan 0.000 0.517 61 E N 1.162 121.178 120.200 -0.307 0.000 2.418 61 E HA 0.131 4.476 4.350 -0.008 0.000 0.197 61 E C 2.137 178.641 176.600 -0.159 0.000 1.026 61 E CA 0.546 56.804 56.400 -0.237 0.000 0.862 61 E CB -0.276 29.359 29.700 -0.109 0.000 0.799 61 E HN 0.764 nan 8.360 nan 0.000 0.518 62 A N 0.800 123.519 122.820 -0.168 0.000 1.930 62 A HA -0.177 4.138 4.320 -0.008 0.000 0.217 62 A C 0.486 178.078 177.584 0.013 0.000 1.175 62 A CA 0.952 52.941 52.037 -0.080 0.000 0.627 62 A CB -0.274 18.679 19.000 -0.078 0.000 0.815 62 A HN 0.409 nan 8.150 nan 0.000 0.443 63 H N -1.911 117.139 119.070 -0.034 0.000 2.826 63 H HA -0.119 4.432 4.556 -0.008 0.000 0.306 63 H C -0.709 174.608 175.328 -0.019 0.000 1.235 63 H CA 1.187 57.232 56.048 -0.005 0.000 1.150 63 H CB -1.970 27.790 29.762 -0.005 0.000 1.409 63 H HN 0.450 nan 8.280 nan 0.000 0.420 64 L N -0.431 120.810 121.223 0.031 0.000 2.393 64 L HA 0.423 4.758 4.340 -0.008 0.000 0.260 64 L C -2.165 174.673 176.870 -0.053 0.000 1.002 64 L CA -1.978 52.846 54.840 -0.027 0.000 0.818 64 L CB 2.281 44.300 42.059 -0.067 0.000 1.369 64 L HN -0.194 nan 8.230 nan 0.000 0.412 65 P HA 0.065 nan 4.420 nan 0.000 0.261 65 P C -1.082 176.148 177.300 -0.115 0.000 1.183 65 P CA 0.385 63.354 63.100 -0.219 0.000 0.761 65 P CB 0.466 31.740 31.700 -0.709 0.000 0.785 66 T N 2.337 117.012 114.554 0.201 0.000 2.991 66 T HA 0.661 5.006 4.350 -0.008 0.000 0.303 66 T C -0.817 174.131 174.700 0.413 0.000 1.015 66 T CA -0.407 61.905 62.100 0.353 0.000 1.007 66 T CB 1.544 70.612 68.868 0.333 0.000 1.034 66 T HN 0.291 nan 8.240 nan 0.000 0.446 67 A N 3.157 126.250 122.820 0.455 0.000 2.374 67 A HA 0.983 5.298 4.320 -0.008 0.000 0.317 67 A C -1.511 176.149 177.584 0.127 0.000 1.094 67 A CA -0.859 51.221 52.037 0.072 0.000 0.765 67 A CB 1.013 19.982 19.000 -0.052 0.000 1.268 67 A HN 0.884 nan 8.150 nan 0.000 0.438 68 Y N -1.057 119.351 120.300 0.180 0.000 2.638 68 Y HA 0.730 5.274 4.550 -0.009 0.000 0.335 68 Y C -0.603 175.407 175.900 0.182 0.000 1.155 68 Y CA -1.514 56.709 58.100 0.206 0.000 1.046 68 Y CB 1.207 39.868 38.460 0.336 0.000 1.303 68 Y HN 0.999 nan 8.280 nan 0.000 0.460 69 V N -1.265 118.833 119.914 0.306 0.000 2.925 69 V HA 0.822 4.937 4.120 -0.008 0.000 0.311 69 V C -3.004 173.080 176.094 -0.017 0.000 1.104 69 V CA -2.586 59.799 62.300 0.142 0.000 0.954 69 V CB 2.172 34.031 31.823 0.060 0.000 1.022 69 V HN 0.743 nan 8.190 nan 0.000 0.427 70 P HA 0.402 nan 4.420 nan 0.000 0.274 70 P C 0.117 177.196 177.300 -0.368 0.000 1.246 70 P CA 0.380 63.071 63.100 -0.682 0.000 0.795 70 P CB 1.478 32.362 31.700 -1.360 0.000 1.006 71 G N 0.422 109.032 108.800 -0.318 0.000 2.552 71 G HA2 0.416 4.371 3.960 -0.008 0.000 0.318 71 G HA3 0.416 4.371 3.960 -0.008 0.000 0.318 71 G C -1.985 172.674 174.900 -0.402 0.000 1.240 71 G CA -1.645 43.258 45.100 -0.329 0.000 1.002 71 G HN 0.210 nan 8.290 nan 0.000 0.493 72 P HA -0.071 nan 4.420 nan 0.000 0.219 72 P C 1.422 178.562 177.300 -0.266 0.000 1.146 72 P CA 1.169 64.047 63.100 -0.370 0.000 0.808 72 P CB 0.295 31.768 31.700 -0.378 0.000 0.779 73 Q N -1.216 118.443 119.800 -0.235 0.000 2.392 73 Q HA -0.001 4.334 4.340 -0.008 0.000 0.203 73 Q C 0.154 176.078 176.000 -0.127 0.000 0.917 73 Q CA 0.208 55.916 55.803 -0.158 0.000 0.939 73 Q CB -0.017 28.646 28.738 -0.125 0.000 1.063 73 Q HN 0.271 nan 8.270 nan 0.000 0.516 74 D N 1.462 121.763 120.400 -0.166 0.000 2.885 74 D HA 0.158 4.793 4.640 -0.008 0.000 0.234 74 D C -0.562 175.651 176.300 -0.144 0.000 1.129 74 D CA 0.196 54.138 54.000 -0.096 0.000 0.991 74 D CB 0.059 40.726 40.800 -0.222 0.000 1.137 74 D HN 0.148 nan 8.370 nan 0.000 0.459 75 A N 1.875 124.636 122.820 -0.098 0.000 2.354 75 A HA 0.657 4.972 4.320 -0.008 0.000 0.321 75 A C -2.438 175.125 177.584 -0.035 0.000 1.125 75 A CA -1.404 50.560 52.037 -0.122 0.000 0.799 75 A CB 1.501 20.415 19.000 -0.144 0.000 1.293 75 A HN -0.005 nan 8.150 nan 0.000 0.452 76 P HA 0.108 nan 4.420 nan 0.000 0.271 76 P C 0.807 177.974 177.300 -0.221 0.000 1.218 76 P CA -0.254 62.760 63.100 -0.143 0.000 0.780 76 P CB 0.764 32.457 31.700 -0.012 0.000 0.901 77 I N 2.069 122.387 120.570 -0.421 0.000 2.185 77 I HA -0.205 3.960 4.170 -0.008 0.000 0.246 77 I C 1.758 177.689 176.117 -0.310 0.000 1.088 77 I CA 1.423 62.456 61.300 -0.444 0.000 1.347 77 I CB -0.849 36.750 38.000 -0.667 0.000 1.041 77 I HN 0.396 nan 8.210 nan 0.000 0.415 78 W N 0.737 121.995 121.300 -0.071 0.000 2.421 78 W HA -0.111 4.548 4.660 -0.002 0.000 0.270 78 W C 2.374 178.859 176.519 -0.056 0.000 1.233 78 W CA 0.804 58.127 57.345 -0.038 0.000 1.226 78 W CB -0.500 28.947 29.460 -0.022 0.000 1.121 78 W HN 0.179 nan 8.180 nan 0.000 0.579 79 E N -0.373 119.880 120.200 0.088 0.000 2.051 79 E HA -0.228 4.117 4.350 -0.008 0.000 0.189 79 E C 1.824 178.296 176.600 -0.214 0.000 0.979 79 E CA 1.274 57.667 56.400 -0.013 0.000 0.803 79 E CB -0.671 29.030 29.700 0.001 0.000 0.761 79 E HN 0.380 nan 8.360 nan 0.000 0.451 80 Y N 1.827 121.776 120.300 -0.585 0.000 2.081 80 Y HA -0.280 4.264 4.550 -0.010 0.000 0.280 80 Y C 2.192 177.996 175.900 -0.160 0.000 1.163 80 Y CA 1.383 59.068 58.100 -0.691 0.000 1.135 80 Y CB -0.422 37.698 38.460 -0.566 0.000 0.970 80 Y HN 0.002 nan 8.280 nan 0.000 0.498 81 L N 0.864 121.990 121.223 -0.161 0.000 2.012 81 L HA -0.177 4.158 4.340 -0.008 0.000 0.210 81 L C 2.680 179.482 176.870 -0.113 0.000 1.073 81 L CA 2.328 57.078 54.840 -0.149 0.000 0.748 81 L CB -0.870 41.250 42.059 0.102 0.000 0.891 81 L HN 0.284 nan 8.230 nan 0.000 0.431 82 R N -0.198 120.298 120.500 -0.007 0.000 2.081 82 R HA -0.142 4.192 4.340 -0.008 0.000 0.235 82 R C 2.010 178.294 176.300 -0.026 0.000 1.131 82 R CA 1.647 57.752 56.100 0.009 0.000 0.960 82 R CB -0.497 29.837 30.300 0.057 0.000 0.856 82 R HN 0.388 nan 8.270 nan 0.000 0.436 83 E N -0.018 120.175 120.200 -0.011 0.000 2.285 83 E HA -0.004 4.341 4.350 -0.008 0.000 0.194 83 E C 1.747 178.250 176.600 -0.161 0.000 0.997 83 E CA 1.043 57.489 56.400 0.076 0.000 0.845 83 E CB -0.106 29.791 29.700 0.328 0.000 0.782 83 E HN 0.478 nan 8.360 nan 0.000 0.491 84 A N 1.577 124.152 122.820 -0.408 0.000 1.872 84 A HA 0.026 4.340 4.320 -0.008 0.000 0.214 84 A C 2.441 179.801 177.584 -0.375 0.000 1.187 84 A CA 1.654 53.237 52.037 -0.756 0.000 0.614 84 A CB -0.610 17.995 19.000 -0.659 0.000 0.826 84 A HN 0.248 nan 8.150 nan 0.000 0.442 85 A N 0.611 123.300 122.820 -0.219 0.000 1.892 85 A HA -0.268 4.047 4.320 -0.008 0.000 0.218 85 A C 1.958 179.487 177.584 -0.093 0.000 1.188 85 A CA 2.096 54.060 52.037 -0.121 0.000 0.631 85 A CB -0.795 18.167 19.000 -0.063 0.000 0.822 85 A HN 0.553 nan 8.150 nan 0.000 0.447 86 N N -0.179 118.477 118.700 -0.074 0.000 2.025 86 N HA -0.141 4.594 4.740 -0.008 0.000 0.194 86 N C 1.747 177.246 175.510 -0.018 0.000 1.044 86 N CA 1.637 54.670 53.050 -0.027 0.000 0.851 86 N CB -0.947 37.548 38.487 0.014 0.000 1.036 86 N HN 0.257 nan 8.380 nan 0.000 0.422 87 V N 1.662 121.547 119.914 -0.049 0.000 2.515 87 V HA -0.157 3.958 4.120 -0.008 0.000 0.250 87 V C 1.594 177.716 176.094 0.046 0.000 1.058 87 V CA 1.635 63.949 62.300 0.025 0.000 1.064 87 V CB -0.295 31.512 31.823 -0.027 0.000 0.675 87 V HN 0.311 nan 8.190 nan 0.000 0.461 88 E N -0.350 119.822 120.200 -0.047 0.000 2.347 88 E HA -0.109 4.236 4.350 -0.008 0.000 0.196 88 E C 2.119 178.708 176.600 -0.019 0.000 1.008 88 E CA 0.749 57.138 56.400 -0.018 0.000 0.852 88 E CB -0.079 29.579 29.700 -0.070 0.000 0.783 88 E HN 0.568 nan 8.360 nan 0.000 0.505 89 L N 0.429 121.635 121.223 -0.030 0.000 1.989 89 L HA -0.172 4.163 4.340 -0.008 0.000 0.211 89 L C 2.401 179.235 176.870 -0.060 0.000 1.071 89 L CA 1.345 56.163 54.840 -0.038 0.000 0.749 89 L CB -0.448 41.592 42.059 -0.032 0.000 0.890 89 L HN 0.200 nan 8.230 nan 0.000 0.431 90 V N -5.224 114.632 119.914 -0.098 0.000 3.621 90 V HA 0.062 4.177 4.120 -0.008 0.000 0.285 90 V C 0.178 176.013 176.094 -0.432 0.000 1.346 90 V CA 0.043 62.207 62.300 -0.227 0.000 1.104 90 V CB -0.592 31.075 31.823 -0.260 0.000 0.913 90 V HN 0.379 nan 8.190 nan 0.000 0.432 91 H N 2.031 121.099 119.070 -0.003 0.000 2.348 91 H HA 0.407 4.958 4.556 -0.009 0.000 0.232 91 H C -1.995 173.337 175.328 0.006 0.000 1.419 91 H CA -1.304 54.745 56.048 0.002 0.000 1.416 91 H CB 1.340 31.094 29.762 -0.013 0.000 1.510 91 H HN 0.214 nan 8.280 nan 0.000 0.507 92 P HA -0.146 nan 4.420 nan 0.000 0.230 92 P C 0.384 177.726 177.300 0.070 0.000 1.158 92 P CA 0.664 63.789 63.100 0.041 0.000 0.769 92 P CB 0.567 32.276 31.700 0.015 0.000 0.807 96 N N 2.818 121.104 118.700 -0.691 0.000 2.411 96 N HA 0.138 4.873 4.740 -0.008 0.000 0.259 96 N C 0.499 175.854 175.510 -0.259 0.000 1.103 96 N CA -0.007 52.749 53.050 -0.490 0.000 0.954 96 N CB 1.361 39.822 38.487 -0.043 0.000 1.085 96 N HN 0.444 nan 8.380 nan 0.000 0.485 97 V N 0.678 120.460 119.914 -0.220 0.000 3.444 97 V HA 0.232 4.347 4.120 -0.008 0.000 0.308 97 V C 0.629 176.647 176.094 -0.125 0.000 1.371 97 V CA -0.382 61.793 62.300 -0.208 0.000 1.141 97 V CB -1.807 29.850 31.823 -0.277 0.000 1.037 97 V HN 0.756 nan 8.190 nan 0.000 0.433 98 H N 2.388 121.389 119.070 -0.114 0.000 3.145 98 H HA 0.173 4.723 4.556 -0.010 0.000 0.288 98 H C 1.036 176.268 175.328 -0.160 0.000 0.969 98 H CA 1.415 57.390 56.048 -0.121 0.000 1.444 98 H CB -0.172 29.574 29.762 -0.025 0.000 1.500 98 H HN 0.640 nan 8.280 nan 0.000 0.552 99 E N 1.362 121.256 120.200 -0.512 0.000 3.799 99 E HA -0.313 4.032 4.350 -0.008 0.000 0.320 99 E C 0.267 176.716 176.600 -0.252 0.000 0.760 99 E CA 1.175 57.303 56.400 -0.453 0.000 1.153 99 E CB -1.219 28.165 29.700 -0.526 0.000 1.589 99 E HN 0.709 nan 8.360 nan 0.000 0.448 100 T N -1.775 112.653 114.554 -0.211 0.000 2.544 100 T HA 0.761 5.106 4.350 -0.008 0.000 0.244 100 T C -1.565 173.077 174.700 -0.097 0.000 0.829 100 T CA -0.043 61.976 62.100 -0.135 0.000 1.210 100 T CB 1.177 69.913 68.868 -0.221 0.000 1.487 100 T HN 0.283 nan 8.240 nan 0.000 0.488 101 F N -0.977 118.787 119.950 -0.310 0.000 2.807 101 F HA 0.750 5.272 4.527 -0.009 0.000 0.316 101 F C -0.954 174.601 175.800 -0.408 0.000 1.162 101 F CA -0.679 57.080 58.000 -0.401 0.000 0.910 101 F CB 1.398 40.117 39.000 -0.469 0.000 1.314 101 F HN 0.696 nan 8.300 nan 0.000 0.454 102 T N 0.266 114.554 114.554 -0.443 0.000 2.769 102 T HA 0.658 5.003 4.350 -0.008 0.000 0.306 102 T C -2.219 172.233 174.700 -0.414 0.000 1.400 102 T CA -0.671 61.167 62.100 -0.437 0.000 1.007 102 T CB 1.098 69.792 68.868 -0.290 0.000 1.392 102 T HN 0.584 nan 8.240 nan 0.000 0.500 103 F N 1.682 121.635 119.950 0.005 0.000 2.469 103 F HA 0.712 5.235 4.527 -0.008 0.000 0.332 103 F C -0.453 175.498 175.800 0.252 0.000 1.103 103 F CA -0.724 57.305 58.000 0.049 0.000 0.979 103 F CB 1.355 40.376 39.000 0.034 0.000 1.137 103 F HN 0.399 nan 8.300 nan 0.000 0.463 104 W N 2.290 123.771 121.300 0.302 0.000 2.639 104 W HA 0.529 5.184 4.660 -0.008 0.000 0.347 104 W C -0.162 176.503 176.519 0.243 0.000 1.067 104 W CA -1.839 55.650 57.345 0.240 0.000 1.218 104 W CB 0.958 30.562 29.460 0.241 0.000 1.393 104 W HN 0.302 nan 8.180 nan 0.000 0.557 105 R N 1.145 121.870 120.500 0.374 0.000 2.502 105 R HA 0.355 4.690 4.340 -0.008 0.000 0.292 105 R C 0.825 177.276 176.300 0.252 0.000 0.998 105 R CA 1.437 57.675 56.100 0.230 0.000 1.056 105 R CB 0.051 30.433 30.300 0.136 0.000 0.939 105 R HN 0.826 nan 8.270 nan 0.000 0.411 106 G N 3.634 112.488 108.800 0.089 0.000 4.386 106 G HA2 -0.057 3.898 3.960 -0.008 0.000 0.183 106 G HA3 -0.057 3.898 3.960 -0.008 0.000 0.183 106 G C -2.210 172.568 174.900 -0.203 0.000 1.226 106 G CA -0.430 44.596 45.100 -0.124 0.000 0.926 106 G HN 0.580 nan 8.290 nan 0.000 0.306 107 P HA 0.683 nan 4.420 nan 0.000 0.282 107 P C -1.928 175.224 177.300 -0.248 0.000 1.259 107 P CA -0.329 62.740 63.100 -0.052 0.000 0.826 107 P CB 1.629 33.413 31.700 0.139 0.000 1.064 108 Y N 0.267 120.769 120.300 0.336 0.000 2.406 108 Y HA 0.332 4.877 4.550 -0.009 0.000 0.340 108 Y C 0.021 176.037 175.900 0.193 0.000 0.975 108 Y CA -1.220 57.031 58.100 0.252 0.000 1.056 108 Y CB 2.224 40.812 38.460 0.214 0.000 1.210 108 Y HN 0.156 nan 8.280 nan 0.000 0.448 109 L N 5.188 126.541 121.223 0.217 0.000 2.268 109 L HA 0.540 4.875 4.340 -0.008 0.000 0.289 109 L C -1.106 175.660 176.870 -0.174 0.000 1.064 109 L CA -0.476 54.288 54.840 -0.126 0.000 0.824 109 L CB 0.214 42.183 42.059 -0.150 0.000 1.202 109 L HN 0.407 nan 8.230 nan 0.000 0.433 110 V N 5.652 125.360 119.914 -0.342 0.000 2.394 110 V HA 0.893 5.008 4.120 -0.008 0.000 0.282 110 V C 0.418 176.313 176.094 -0.332 0.000 1.031 110 V CA 0.068 62.113 62.300 -0.425 0.000 0.881 110 V CB 0.599 31.900 31.823 -0.871 0.000 0.982 110 V HN 1.025 nan 8.190 nan 0.000 0.451 111 A N 3.606 126.268 122.820 -0.262 0.000 2.594 111 A HA 1.047 5.362 4.320 -0.008 0.000 0.291 111 A C -0.218 177.089 177.584 -0.462 0.000 1.105 111 A CA -0.117 51.724 52.037 -0.327 0.000 0.694 111 A CB 2.188 20.971 19.000 -0.361 0.000 1.291 111 A HN 1.304 nan 8.150 nan 0.000 0.410 112 G N -1.533 106.982 108.800 -0.474 0.000 2.608 112 G HA2 0.622 4.577 3.960 -0.008 0.000 0.291 112 G HA3 0.622 4.577 3.960 -0.008 0.000 0.291 112 G C -2.054 172.642 174.900 -0.340 0.000 1.425 112 G CA -0.297 44.505 45.100 -0.496 0.000 0.787 112 G HN 1.425 nan 8.290 nan 0.000 0.484 113 V N 0.939 120.762 119.914 -0.152 0.000 2.498 113 V HA 0.639 4.754 4.120 -0.008 0.000 0.283 113 V C 0.873 177.118 176.094 0.252 0.000 1.015 113 V CA 0.043 62.353 62.300 0.017 0.000 0.867 113 V CB 0.881 32.729 31.823 0.042 0.000 1.025 113 V HN 1.212 nan 8.190 nan 0.000 0.441 114 G N 2.376 111.418 108.800 0.403 0.000 2.494 114 G HA2 0.687 4.642 3.960 -0.008 0.000 0.270 114 G HA3 0.687 4.642 3.960 -0.008 0.000 0.270 114 G C 0.586 175.573 174.900 0.146 0.000 1.423 114 G CA 0.338 45.511 45.100 0.122 0.000 1.055 114 G HN 1.646 nan 8.290 nan 0.000 0.536 115 G N -1.233 107.548 108.800 -0.032 0.000 2.692 115 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.248 115 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.248 115 G C 0.063 174.955 174.900 -0.013 0.000 1.340 115 G CA 0.340 45.405 45.100 -0.059 0.000 0.896 115 G HN 0.832 nan 8.290 nan 0.000 0.570 116 E N -0.322 119.829 120.200 -0.083 0.000 2.194 116 E HA 0.422 4.767 4.350 -0.008 0.000 0.284 116 E C 0.182 176.804 176.600 0.037 0.000 1.035 116 E CA -0.539 55.838 56.400 -0.038 0.000 0.836 116 E CB 0.208 29.847 29.700 -0.101 0.000 1.070 116 E HN 0.399 nan 8.360 nan 0.000 0.401 117 I N 4.359 124.965 120.570 0.061 0.000 2.291 117 I HA 0.291 4.456 4.170 -0.008 0.000 0.290 117 I C 0.149 176.276 176.117 0.017 0.000 1.050 117 I CA -0.416 60.911 61.300 0.046 0.000 1.245 117 I CB 1.134 39.128 38.000 -0.010 0.000 1.405 117 I HN 0.458 nan 8.210 nan 0.000 0.478 118 A N 4.372 127.199 122.820 0.013 0.000 2.306 118 A HA 0.376 4.691 4.320 -0.008 0.000 0.330 118 A C 0.648 178.252 177.584 0.033 0.000 1.146 118 A CA -0.596 51.451 52.037 0.016 0.000 0.827 118 A CB 0.736 19.738 19.000 0.003 0.000 1.178 118 A HN 0.685 nan 8.150 nan 0.000 0.490 119 D N 0.354 120.781 120.400 0.044 0.000 2.116 119 D HA -0.124 4.511 4.640 -0.008 0.000 0.193 119 D C 0.933 177.283 176.300 0.084 0.000 0.998 119 D CA 2.370 56.406 54.000 0.060 0.000 0.836 119 D CB 0.213 41.046 40.800 0.055 0.000 0.951 119 D HN 0.852 nan 8.370 nan 0.000 0.449 120 E N -2.280 117.968 120.200 0.080 0.000 2.233 120 E HA 0.522 4.867 4.350 -0.008 0.000 0.223 120 E C 0.248 176.906 176.600 0.096 0.000 1.048 120 E CA -0.798 55.673 56.400 0.118 0.000 0.883 120 E CB 1.160 30.921 29.700 0.102 0.000 1.925 120 E HN 0.115 nan 8.360 nan 0.000 0.460 121 G N -0.167 108.699 108.800 0.111 0.000 2.549 121 G HA2 -0.045 3.910 3.960 -0.008 0.000 0.404 121 G HA3 -0.045 3.910 3.960 -0.008 0.000 0.404 121 G C -1.150 173.817 174.900 0.112 0.000 1.292 121 G CA -0.406 44.743 45.100 0.082 0.000 0.935 121 G HN 0.447 nan 8.290 nan 0.000 0.512 122 E N 0.561 120.804 120.200 0.072 0.000 2.248 122 E HA 0.542 4.887 4.350 -0.008 0.000 0.272 122 E C -2.149 174.466 176.600 0.025 0.000 1.008 122 E CA -1.463 54.987 56.400 0.084 0.000 0.856 122 E CB 1.132 30.870 29.700 0.063 0.000 1.120 122 E HN 0.279 nan 8.360 nan 0.000 0.397 123 P HA 0.154 nan 4.420 nan 0.000 0.271 123 P C -0.600 176.645 177.300 -0.090 0.000 1.216 123 P CA 0.069 63.129 63.100 -0.066 0.000 0.776 123 P CB 0.611 32.307 31.700 -0.007 0.000 0.881 124 E N 1.398 121.468 120.200 -0.217 0.000 2.275 124 E HA 0.250 4.595 4.350 -0.008 0.000 0.270 124 E C -0.631 175.794 176.600 -0.291 0.000 0.882 124 E CA -0.309 55.992 56.400 -0.165 0.000 0.758 124 E CB 1.198 30.815 29.700 -0.138 0.000 1.195 124 E HN 0.362 nan 8.360 nan 0.000 0.419 125 E N 2.394 122.478 120.200 -0.193 0.000 2.702 125 E HA 0.111 4.456 4.350 -0.008 0.000 0.225 125 E C -0.006 176.341 176.600 -0.421 0.000 0.942 125 E CA 0.148 56.334 56.400 -0.355 0.000 1.210 125 E CB 0.508 29.959 29.700 -0.416 0.000 1.143 125 E HN 0.557 nan 8.360 nan 0.000 0.544 126 H N 0.321 119.328 119.070 -0.104 0.000 2.430 126 H HA 0.163 4.719 4.556 -0.001 0.000 0.297 126 H C 1.625 176.924 175.328 -0.049 0.000 1.016 126 H CA 0.522 56.542 56.048 -0.047 0.000 1.294 126 H CB 0.641 30.406 29.762 0.005 0.000 1.465 126 H HN -0.104 nan 8.280 nan 0.000 0.547 127 E N 0.290 120.528 120.200 0.062 0.000 2.442 127 E HA 0.368 4.713 4.350 -0.008 0.000 0.195 127 E C 0.156 176.726 176.600 -0.050 0.000 1.030 127 E CA 0.433 56.838 56.400 0.008 0.000 0.869 127 E CB 0.821 30.523 29.700 0.003 0.000 0.857 127 E HN 0.384 nan 8.360 nan 0.000 0.505 128 A N -0.072 122.690 122.820 -0.096 0.000 2.515 128 A HA 0.536 4.851 4.320 -0.008 0.000 0.292 128 A C -1.697 175.743 177.584 -0.240 0.000 1.065 128 A CA -0.734 51.211 52.037 -0.154 0.000 0.641 128 A CB 0.438 19.354 19.000 -0.139 0.000 1.306 128 A HN 0.039 nan 8.150 nan 0.000 0.441 129 L N 1.157 122.202 121.223 -0.296 0.000 2.295 129 L HA 0.669 5.004 4.340 -0.008 0.000 0.281 129 L C 0.132 176.706 176.870 -0.494 0.000 1.018 129 L CA -0.239 54.340 54.840 -0.436 0.000 0.841 129 L CB 1.188 43.025 42.059 -0.370 0.000 1.218 129 L HN 0.741 nan 8.230 nan 0.000 0.424 130 R N 3.215 123.311 120.500 -0.674 0.000 2.538 130 R HA 0.519 4.854 4.340 -0.008 0.000 0.292 130 R C -1.932 173.959 176.300 -0.682 0.000 1.008 130 R CA -0.571 55.225 56.100 -0.507 0.000 0.896 130 R CB 1.752 31.890 30.300 -0.269 0.000 1.187 130 R HN 0.365 nan 8.270 nan 0.000 0.440 131 Y N 4.519 124.753 120.300 -0.111 0.000 2.361 131 Y HA 0.404 4.949 4.550 -0.009 0.000 0.337 131 Y C -2.005 173.786 175.900 -0.182 0.000 0.965 131 Y CA -2.372 55.627 58.100 -0.169 0.000 1.091 131 Y CB 1.909 40.264 38.460 -0.174 0.000 1.182 131 Y HN 0.455 nan 8.280 nan 0.000 0.450 132 P HA 0.039 nan 4.420 nan 0.000 0.272 132 P C 0.308 177.519 177.300 -0.149 0.000 1.230 132 P CA 0.190 63.236 63.100 -0.090 0.000 0.788 132 P CB 1.349 33.034 31.700 -0.026 0.000 0.949 133 A N 3.506 126.325 122.820 -0.002 0.000 1.917 133 A HA -0.183 4.132 4.320 -0.008 0.000 0.219 133 A C 2.025 179.649 177.584 0.067 0.000 1.182 133 A CA 1.866 53.924 52.037 0.035 0.000 0.633 133 A CB -1.867 17.188 19.000 0.091 0.000 0.819 133 A HN 0.846 nan 8.150 nan 0.000 0.448 134 W N -0.252 121.095 121.300 0.077 0.000 2.421 134 W HA -0.056 4.597 4.660 -0.012 0.000 0.270 134 W C 1.228 177.814 176.519 0.112 0.000 1.233 134 W CA 1.284 58.685 57.345 0.092 0.000 1.226 134 W CB -1.049 28.447 29.460 0.060 0.000 1.121 134 W HN 0.146 nan 8.180 nan 0.000 0.579 135 V N 2.281 121.788 119.914 -0.678 0.000 2.346 135 V HA -0.188 3.927 4.120 -0.008 0.000 0.244 135 V C 3.075 179.034 176.094 -0.226 0.000 1.037 135 V CA 2.432 64.338 62.300 -0.657 0.000 1.029 135 V CB -1.274 30.060 31.823 -0.816 0.000 0.663 135 V HN 0.213 nan 8.190 nan 0.000 0.454 136 A N 0.104 122.817 122.820 -0.178 0.000 1.892 136 A HA -0.335 3.980 4.320 -0.008 0.000 0.218 136 A C 2.236 179.813 177.584 -0.012 0.000 1.188 136 A CA 2.406 54.379 52.037 -0.107 0.000 0.631 136 A CB -0.615 18.348 19.000 -0.062 0.000 0.822 136 A HN 0.667 nan 8.150 nan 0.000 0.447 137 E N -1.858 118.399 120.200 0.096 0.000 2.077 137 E HA -0.254 4.091 4.350 -0.008 0.000 0.193 137 E C 1.839 178.559 176.600 0.199 0.000 0.989 137 E CA 1.490 58.009 56.400 0.198 0.000 0.800 137 E CB -0.372 29.507 29.700 0.299 0.000 0.746 137 E HN 0.697 nan 8.360 nan 0.000 0.452 138 Y N 0.949 121.307 120.300 0.096 0.000 2.293 138 Y HA -0.145 4.401 4.550 -0.007 0.000 0.291 138 Y C 2.076 177.980 175.900 0.006 0.000 1.137 138 Y CA 1.430 59.590 58.100 0.101 0.000 1.202 138 Y CB 0.148 38.700 38.460 0.152 0.000 0.990 138 Y HN -0.014 nan 8.280 nan 0.000 0.537 139 R N 0.193 120.685 120.500 -0.014 0.000 2.066 139 R HA -0.094 4.241 4.340 -0.008 0.000 0.232 139 R C 2.255 178.414 176.300 -0.235 0.000 1.131 139 R CA 1.481 57.488 56.100 -0.154 0.000 0.955 139 R CB -1.255 28.898 30.300 -0.245 0.000 0.851 139 R HN 0.414 nan 8.270 nan 0.000 0.432 140 L N 1.496 122.572 121.223 -0.244 0.000 2.291 140 L HA -0.074 4.261 4.340 -0.008 0.000 0.214 140 L C 2.364 179.072 176.870 -0.271 0.000 1.120 140 L CA 1.084 55.697 54.840 -0.378 0.000 0.799 140 L CB -0.450 41.301 42.059 -0.513 0.000 0.925 140 L HN 0.239 nan 8.230 nan 0.000 0.446 141 K N 0.971 121.315 120.400 -0.094 0.000 2.360 141 K HA -0.095 4.220 4.320 -0.008 0.000 0.201 141 K C 1.967 178.545 176.600 -0.036 0.000 1.046 141 K CA 1.169 57.484 56.287 0.046 0.000 0.945 141 K CB -0.218 32.377 32.500 0.157 0.000 0.750 141 K HN 0.162 nan 8.250 nan 0.000 0.464 142 A N 1.886 124.605 122.820 -0.169 0.000 2.019 142 A HA -0.025 4.290 4.320 -0.008 0.000 0.219 142 A C 2.106 179.580 177.584 -0.184 0.000 1.164 142 A CA 0.974 52.921 52.037 -0.150 0.000 0.644 142 A CB -0.560 18.340 19.000 -0.165 0.000 0.805 142 A HN 0.336 nan 8.150 nan 0.000 0.449 143 L N -2.406 118.638 121.223 -0.298 0.000 2.191 143 L HA -0.209 4.126 4.340 -0.008 0.000 0.212 143 L C 2.310 179.072 176.870 -0.179 0.000 1.103 143 L CA 1.001 55.630 54.840 -0.352 0.000 0.769 143 L CB -0.597 41.202 42.059 -0.433 0.000 0.908 143 L HN 0.633 nan 8.230 nan 0.000 0.438 144 W N 0.292 121.619 121.300 0.045 0.000 2.538 144 W HA -0.127 4.528 4.660 -0.009 0.000 0.254 144 W C 2.323 178.849 176.519 0.013 0.000 1.249 144 W CA -0.067 57.300 57.345 0.037 0.000 1.253 144 W CB -0.022 29.447 29.460 0.016 0.000 1.130 144 W HN 0.107 nan 8.180 nan 0.000 0.618 145 E N 0.150 120.449 120.200 0.166 0.000 2.285 145 E HA 0.023 4.368 4.350 -0.008 0.000 0.194 145 E C 0.559 177.215 176.600 0.095 0.000 0.997 145 E CA 0.636 57.097 56.400 0.102 0.000 0.845 145 E CB -0.174 29.549 29.700 0.038 0.000 0.782 145 E HN 0.273 nan 8.360 nan 0.000 0.491 146 L N 2.580 123.850 121.223 0.079 0.000 2.264 146 L HA 0.224 4.559 4.340 -0.008 0.000 0.289 146 L C 0.270 177.319 176.870 0.298 0.000 1.044 146 L CA -0.537 54.408 54.840 0.175 0.000 0.807 146 L CB 0.733 42.809 42.059 0.028 0.000 1.192 146 L HN -0.343 nan 8.230 nan 0.000 0.425 147 K N 2.733 123.300 120.400 0.278 0.000 2.130 147 K HA 0.205 4.520 4.320 -0.008 0.000 0.268 147 K C -0.045 176.503 176.600 -0.085 0.000 0.983 147 K CA -0.577 55.786 56.287 0.127 0.000 0.893 147 K CB 1.056 33.585 32.500 0.048 0.000 1.066 147 K HN 0.541 nan 8.250 nan 0.000 0.450 148 D N 1.092 121.462 120.400 -0.050 0.000 2.772 148 D HA -0.228 4.407 4.640 -0.008 0.000 0.233 148 D C -0.804 175.340 176.300 -0.260 0.000 1.143 148 D CA 1.164 55.074 54.000 -0.150 0.000 0.700 148 D CB -1.633 39.038 40.800 -0.215 0.000 1.076 148 D HN 0.464 nan 8.370 nan 0.000 0.430 149 Y N -0.113 120.219 120.300 0.053 0.000 2.377 149 Y HA 0.418 4.963 4.550 -0.008 0.000 0.339 149 Y C -1.605 174.326 175.900 0.051 0.000 1.011 149 Y CA -2.014 56.121 58.100 0.059 0.000 1.093 149 Y CB 1.402 39.953 38.460 0.152 0.000 1.201 149 Y HN -0.194 nan 8.280 nan 0.000 0.455 150 P HA 0.216 nan 4.420 nan 0.000 0.280 150 P C -1.335 176.088 177.300 0.206 0.000 1.244 150 P CA -0.556 62.648 63.100 0.173 0.000 0.784 150 P CB 1.298 33.105 31.700 0.178 0.000 0.913 151 K N 2.523 122.961 120.400 0.063 0.000 2.123 151 K HA 0.632 4.947 4.320 -0.008 0.000 0.259 151 K C -0.147 176.372 176.600 -0.135 0.000 0.960 151 K CA -0.714 55.537 56.287 -0.061 0.000 0.872 151 K CB 1.518 33.852 32.500 -0.276 0.000 1.079 151 K HN 0.410 nan 8.250 nan 0.000 0.440 152 I N 3.218 123.723 120.570 -0.108 0.000 2.439 152 I HA 0.292 4.457 4.170 -0.008 0.000 0.283 152 I C -1.067 175.036 176.117 -0.023 0.000 1.023 152 I CA -0.729 60.495 61.300 -0.126 0.000 1.100 152 I CB 0.736 38.638 38.000 -0.164 0.000 1.238 152 I HN 0.323 nan 8.210 nan 0.000 0.445 153 F N 6.305 126.076 119.950 -0.299 0.000 2.421 153 F HA 0.524 5.046 4.527 -0.007 0.000 0.337 153 F C -0.176 175.303 175.800 -0.534 0.000 1.105 153 F CA -1.292 56.400 58.000 -0.513 0.000 1.049 153 F CB 1.600 40.225 39.000 -0.626 0.000 1.139 153 F HN 0.149 nan 8.300 nan 0.000 0.479 154 L N 4.334 125.279 121.223 -0.464 0.000 2.325 154 L HA 0.514 4.849 4.340 -0.008 0.000 0.281 154 L C -0.930 175.683 176.870 -0.429 0.000 1.004 154 L CA -0.177 54.471 54.840 -0.321 0.000 0.823 154 L CB 1.079 43.030 42.059 -0.179 0.000 1.236 154 L HN 0.366 nan 8.230 nan 0.000 0.415 155 F N 1.278 121.226 119.950 -0.004 0.000 2.588 155 F HA 0.342 4.864 4.527 -0.009 0.000 0.314 155 F C 1.021 176.828 175.800 0.012 0.000 1.069 155 F CA -0.691 57.311 58.000 0.003 0.000 0.931 155 F CB 1.903 40.906 39.000 0.005 0.000 1.260 155 F HN 0.552 nan 8.300 nan 0.000 0.465 156 H N 0.575 119.763 119.070 0.197 0.000 2.388 156 H HA 0.119 4.670 4.556 -0.007 0.000 0.304 156 H C 0.472 175.840 175.328 0.067 0.000 1.049 156 H CA 1.199 57.297 56.048 0.083 0.000 1.371 156 H CB 0.430 30.209 29.762 0.027 0.000 1.436 156 H HN 0.553 nan 8.280 nan 0.000 0.544 160 Y N 2.786 123.028 120.300 -0.096 0.000 2.717 160 Y HA 0.335 4.879 4.550 -0.009 0.000 0.330 160 Y C -0.129 175.782 175.900 0.018 0.000 1.217 160 Y CA 1.026 59.027 58.100 -0.166 0.000 1.506 160 Y CB 0.253 38.379 38.460 -0.558 0.000 1.268 160 Y HN 0.537 nan 8.280 nan 0.000 0.561 161 H N 6.822 125.347 119.070 -0.908 0.000 3.278 161 H HA 0.107 4.657 4.556 -0.008 0.000 0.326 161 H C 0.442 175.427 175.328 -0.572 0.000 1.113 161 H CA -0.515 55.173 56.048 -0.601 0.000 1.553 161 H CB 1.158 30.780 29.762 -0.233 0.000 1.997 161 H HN 0.965 nan 8.280 nan 0.000 0.456 162 K N 2.332 122.289 120.400 -0.737 0.000 2.385 162 K HA -0.175 4.140 4.320 -0.008 0.000 0.202 162 K C 1.285 177.794 176.600 -0.153 0.000 1.044 162 K CA 1.992 58.057 56.287 -0.371 0.000 0.933 162 K CB 0.117 32.468 32.500 -0.248 0.000 0.744 162 K HN 0.672 nan 8.250 nan 0.000 0.479 163 G N 0.513 109.337 108.800 0.039 0.000 2.688 163 G HA2 -0.033 3.922 3.960 -0.008 0.000 0.214 163 G HA3 -0.033 3.922 3.960 -0.008 0.000 0.214 163 G C 1.258 176.222 174.900 0.108 0.000 1.211 163 G CA 0.287 45.490 45.100 0.171 0.000 0.853 163 G HN 0.304 nan 8.290 nan 0.000 0.591 164 L N -1.709 119.584 121.223 0.118 0.000 2.492 164 L HA 0.443 4.778 4.340 -0.008 0.000 0.223 164 L C 0.291 177.134 176.870 -0.045 0.000 1.132 164 L CA 0.335 55.153 54.840 -0.037 0.000 0.850 164 L CB -0.069 41.909 42.059 -0.136 0.000 0.966 164 L HN 0.182 nan 8.230 nan 0.000 0.454 165 N N -0.244 118.423 118.700 -0.056 0.000 4.383 165 N HA 0.043 4.778 4.740 -0.008 0.000 0.183 165 N C -0.546 174.850 175.510 -0.190 0.000 1.040 165 N CA -0.243 52.755 53.050 -0.088 0.000 1.126 165 N CB 0.963 39.410 38.487 -0.067 0.000 1.593 165 N HN 0.098 nan 8.380 nan 0.000 0.856 166 E N 0.728 120.863 120.200 -0.109 0.000 2.474 166 E HA 0.130 4.475 4.350 -0.008 0.000 0.195 166 E C 0.352 177.049 176.600 0.162 0.000 1.039 166 E CA 0.358 56.733 56.400 -0.042 0.000 0.881 166 E CB 0.429 30.172 29.700 0.071 0.000 0.970 166 E HN 0.468 nan 8.360 nan 0.000 0.486 167 Q N -0.468 119.374 119.800 0.070 0.000 2.319 167 Q HA 0.172 4.507 4.340 -0.008 0.000 0.202 167 Q C 0.887 176.925 176.000 0.063 0.000 0.896 167 Q CA 0.152 56.004 55.803 0.080 0.000 0.942 167 Q CB 0.163 28.927 28.738 0.043 0.000 1.083 167 Q HN 0.124 nan 8.270 nan 0.000 0.510 168 G N 1.204 110.028 108.800 0.041 0.000 2.699 168 G HA2 0.129 4.084 3.960 -0.008 0.000 0.246 168 G HA3 0.129 4.084 3.960 -0.008 0.000 0.246 168 G C -0.401 174.511 174.900 0.020 0.000 1.219 168 G CA -0.273 44.836 45.100 0.014 0.000 0.866 168 G HN 0.166 nan 8.290 nan 0.000 0.572 169 S N -1.012 114.690 115.700 0.004 0.000 2.499 169 S HA 0.145 4.610 4.470 -0.008 0.000 0.275 169 S C 1.190 175.802 174.600 0.020 0.000 1.257 169 S CA -0.618 57.587 58.200 0.008 0.000 1.050 169 S CB 0.278 63.477 63.200 -0.002 0.000 0.937 169 S HN 0.576 nan 8.310 nan 0.000 0.490 170 H N 3.458 122.588 119.070 0.101 0.000 2.428 170 H HA 0.020 4.571 4.556 -0.009 0.000 0.296 170 H C 1.653 177.042 175.328 0.101 0.000 1.062 170 H CA 1.139 57.239 56.048 0.086 0.000 1.350 170 H CB 0.337 30.082 29.762 -0.030 0.000 1.403 170 H HN 0.689 nan 8.280 nan 0.000 0.533 171 E N 0.494 120.800 120.200 0.177 0.000 2.047 171 E HA -0.085 4.260 4.350 -0.008 0.000 0.191 171 E C 2.540 179.215 176.600 0.124 0.000 0.987 171 E CA 0.435 56.924 56.400 0.147 0.000 0.799 171 E CB -0.230 29.523 29.700 0.088 0.000 0.752 171 E HN 0.181 nan 8.360 nan 0.000 0.449 172 V N 1.748 121.661 119.914 -0.001 0.000 2.407 172 V HA -0.261 3.854 4.120 -0.008 0.000 0.248 172 V C 2.444 178.532 176.094 -0.011 0.000 1.055 172 V CA 1.764 63.964 62.300 -0.166 0.000 1.049 172 V CB -0.817 30.826 31.823 -0.300 0.000 0.662 172 V HN 0.242 nan 8.190 nan 0.000 0.455 173 A N -0.381 122.499 122.820 0.101 0.000 1.933 173 A HA -0.306 4.009 4.320 -0.008 0.000 0.218 173 A C 2.093 179.809 177.584 0.220 0.000 1.175 173 A CA 2.269 54.413 52.037 0.178 0.000 0.628 173 A CB -0.832 18.311 19.000 0.238 0.000 0.814 173 A HN 0.775 nan 8.150 nan 0.000 0.444 174 H N 0.075 119.235 119.070 0.151 0.000 2.353 174 H HA -0.029 4.521 4.556 -0.009 0.000 0.300 174 H C 1.670 177.126 175.328 0.214 0.000 1.090 174 H CA 1.962 58.109 56.048 0.166 0.000 1.327 174 H CB -0.298 29.550 29.762 0.143 0.000 1.383 174 H HN 0.375 nan 8.280 nan 0.000 0.508 175 L N -0.276 121.024 121.223 0.128 0.000 2.046 175 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 175 L C 2.514 179.597 176.870 0.355 0.000 1.077 175 L CA 1.310 56.278 54.840 0.214 0.000 0.747 175 L CB -0.390 41.804 42.059 0.224 0.000 0.896 175 L HN 0.348 nan 8.230 nan 0.000 0.432 176 I N -0.189 120.563 120.570 0.304 0.000 2.252 176 I HA -0.270 3.895 4.170 -0.008 0.000 0.245 176 I C 2.537 178.768 176.117 0.191 0.000 1.102 176 I CA 1.342 62.815 61.300 0.288 0.000 1.385 176 I CB -0.247 37.900 38.000 0.244 0.000 1.064 176 I HN 0.202 nan 8.210 nan 0.000 0.414 177 K N 0.346 120.835 120.400 0.148 0.000 2.057 177 K HA -0.176 4.139 4.320 -0.008 0.000 0.207 177 K C 2.176 178.827 176.600 0.085 0.000 1.049 177 K CA 2.108 58.463 56.287 0.112 0.000 0.931 177 K CB -0.307 32.263 32.500 0.116 0.000 0.714 177 K HN 0.499 nan 8.250 nan 0.000 0.440 178 T N -1.595 112.981 114.554 0.036 0.000 2.857 178 T HA -0.105 4.240 4.350 -0.008 0.000 0.266 178 T C 1.702 176.515 174.700 0.188 0.000 1.048 178 T CA 0.898 63.030 62.100 0.054 0.000 1.139 178 T CB -0.228 68.619 68.868 -0.035 0.000 0.874 178 T HN 0.232 nan 8.240 nan 0.000 0.455 179 H N 1.429 120.640 119.070 0.235 0.000 2.562 179 H HA 0.233 4.784 4.556 -0.008 0.000 0.267 179 H C 0.479 175.813 175.328 0.010 0.000 0.959 179 H CA 0.293 56.411 56.048 0.116 0.000 1.204 179 H CB -0.011 29.759 29.762 0.014 0.000 1.430 179 H HN 0.363 nan 8.280 nan 0.000 0.545 180 N N 1.335 120.103 118.700 0.114 0.000 2.705 180 N HA -0.115 4.620 4.740 -0.008 0.000 0.255 180 N C -2.467 173.006 175.510 -0.061 0.000 1.008 180 N CA 0.323 53.400 53.050 0.045 0.000 0.742 180 N CB -0.849 37.684 38.487 0.076 0.000 0.906 180 N HN 0.432 nan 8.380 nan 0.000 0.541 181 P HA -0.044 nan 4.420 nan 0.000 0.270 181 P C 1.241 178.453 177.300 -0.147 0.000 1.223 181 P CA -0.452 62.401 63.100 -0.413 0.000 0.785 181 P CB 0.852 31.976 31.700 -0.959 0.000 0.923 182 L N 2.168 123.347 121.223 -0.072 0.000 2.109 182 L HA 0.119 4.454 4.340 -0.008 0.000 0.207 182 L C 0.645 177.576 176.870 0.101 0.000 1.086 182 L CA 1.710 56.581 54.840 0.053 0.000 0.760 182 L CB -0.669 41.463 42.059 0.123 0.000 0.910 182 L HN 0.386 nan 8.230 nan 0.000 0.437 183 L N -0.587 120.649 121.223 0.022 0.000 2.455 183 L HA 0.629 4.964 4.340 -0.008 0.000 0.264 183 L C -1.503 175.323 176.870 -0.073 0.000 0.968 183 L CA -0.525 54.335 54.840 0.034 0.000 0.827 183 L CB 2.109 44.198 42.059 0.050 0.000 1.317 183 L HN -0.300 nan 8.230 nan 0.000 0.407 184 V N 5.797 125.668 119.914 -0.071 0.000 2.483 184 V HA 0.513 4.628 4.120 -0.008 0.000 0.297 184 V C -0.369 175.676 176.094 -0.082 0.000 1.027 184 V CA -0.472 61.814 62.300 -0.024 0.000 0.855 184 V CB 1.630 33.516 31.823 0.106 0.000 0.995 184 V HN 0.652 nan 8.190 nan 0.000 0.424 185 L N 5.398 126.580 121.223 -0.070 0.000 2.307 185 L HA 0.769 5.104 4.340 -0.008 0.000 0.284 185 L C -0.634 176.227 176.870 -0.014 0.000 1.023 185 L CA -0.563 54.228 54.840 -0.082 0.000 0.810 185 L CB 1.936 43.951 42.059 -0.074 0.000 1.231 185 L HN 0.400 nan 8.230 nan 0.000 0.423 186 V N 1.644 121.537 119.914 -0.034 0.000 2.962 186 V HA 0.639 4.754 4.120 -0.008 0.000 0.313 186 V C 0.157 176.192 176.094 -0.099 0.000 1.099 186 V CA -0.952 61.333 62.300 -0.025 0.000 0.971 186 V CB 1.915 33.733 31.823 -0.009 0.000 1.028 186 V HN 0.835 nan 8.190 nan 0.000 0.430 187 A N 1.486 124.189 122.820 -0.194 0.000 2.445 187 A HA 0.824 5.139 4.320 -0.008 0.000 0.242 187 A C 0.546 178.004 177.584 -0.209 0.000 1.075 187 A CA 0.638 52.521 52.037 -0.257 0.000 0.777 187 A CB 0.244 18.902 19.000 -0.571 0.000 1.013 187 A HN 2.045 nan 8.150 nan 0.000 0.493 188 G N 0.426 109.144 108.800 -0.136 0.000 2.368 188 G HA2 0.388 4.343 3.960 -0.008 0.000 0.303 188 G HA3 0.388 4.343 3.960 -0.008 0.000 0.303 188 G C -1.044 173.820 174.900 -0.060 0.000 1.590 188 G CA -0.626 44.417 45.100 -0.094 0.000 0.938 188 G HN 0.845 nan 8.290 nan 0.000 0.675 189 K N 0.155 120.528 120.400 -0.044 0.000 2.144 189 K HA 0.613 4.928 4.320 -0.008 0.000 0.270 189 K C 0.519 177.100 176.600 -0.031 0.000 1.005 189 K CA 0.568 56.836 56.287 -0.031 0.000 0.932 189 K CB 1.086 33.573 32.500 -0.023 0.000 1.021 189 K HN 2.339 nan 8.250 nan 0.000 0.462 190 G N 3.155 111.939 108.800 -0.027 0.000 3.421 190 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.656 190 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.656 190 G C -1.048 173.836 174.900 -0.027 0.000 1.007 190 G CA -0.670 44.415 45.100 -0.026 0.000 0.811 190 G HN 0.591 nan 8.290 nan 0.000 0.433 191 Q N 1.132 120.918 119.800 -0.023 0.000 2.255 191 Q HA 0.463 4.798 4.340 -0.008 0.000 0.280 191 Q C 0.756 176.762 176.000 0.011 0.000 1.068 191 Q CA 0.791 56.589 55.803 -0.009 0.000 0.911 191 Q CB 0.567 29.297 28.738 -0.013 0.000 1.157 191 Q HN 0.843 nan 8.270 nan 0.000 0.380 192 K N 0.788 121.197 120.400 0.015 0.000 2.555 192 K HA 0.736 5.051 4.320 -0.008 0.000 0.279 192 K C -1.305 175.329 176.600 0.057 0.000 0.986 192 K CA -1.186 55.108 56.287 0.011 0.000 0.880 192 K CB 1.668 34.139 32.500 -0.048 0.000 1.474 192 K HN 0.773 nan 8.250 nan 0.000 0.433 193 H N -1.678 117.375 119.070 -0.029 0.000 3.064 193 H HA 0.616 5.167 4.556 -0.009 0.000 0.352 193 H C -1.395 173.950 175.328 0.028 0.000 1.260 193 H CA -0.899 55.123 56.048 -0.043 0.000 1.160 193 H CB 2.285 32.058 29.762 0.017 0.000 1.879 193 H HN 0.643 nan 8.280 nan 0.000 0.544 197 G N 3.212 112.105 108.800 0.155 0.000 2.583 197 G HA2 -0.331 3.623 3.960 -0.008 0.000 0.292 197 G HA3 -0.331 3.623 3.960 -0.008 0.000 0.292 197 G C 0.672 175.636 174.900 0.107 0.000 1.203 197 G CA 0.402 45.573 45.100 0.118 0.000 0.987 197 G HN 1.520 nan 8.290 nan 0.000 0.554 198 A N -0.211 122.665 122.820 0.093 0.000 2.307 198 A HA 0.638 4.953 4.320 -0.008 0.000 0.218 198 A C 1.104 178.745 177.584 0.095 0.000 1.228 198 A CA 1.519 53.605 52.037 0.081 0.000 0.857 198 A CB -0.143 18.896 19.000 0.064 0.000 0.897 198 A HN 1.373 nan 8.150 nan 0.000 0.495 199 S N -0.629 115.141 115.700 0.115 0.000 2.489 199 S HA 0.383 4.848 4.470 -0.008 0.000 0.291 199 S C -0.957 173.771 174.600 0.214 0.000 1.151 199 S CA -0.492 57.786 58.200 0.130 0.000 1.082 199 S CB 0.833 64.086 63.200 0.090 0.000 1.019 199 S HN 0.478 nan 8.310 nan 0.000 0.492 200 W N 4.491 125.794 121.300 0.005 0.000 2.357 200 W HA 0.503 5.159 4.660 -0.008 0.000 0.317 200 W C -1.332 175.191 176.519 0.005 0.000 1.101 200 W CA -1.183 56.168 57.345 0.010 0.000 1.380 200 W CB 0.079 29.534 29.460 -0.009 0.000 1.266 200 W HN 0.326 nan 8.180 nan 0.000 0.419 201 V N 8.141 128.040 119.914 -0.025 0.000 2.364 201 V HA 0.342 4.457 4.120 -0.008 0.000 0.272 201 V C -0.128 175.785 176.094 -0.302 0.000 1.036 201 V CA -0.854 61.352 62.300 -0.157 0.000 0.880 201 V CB 0.850 32.612 31.823 -0.100 0.000 0.991 201 V HN 0.216 nan 8.190 nan 0.000 0.460 202 V N 5.650 125.325 119.914 -0.397 0.000 2.555 202 V HA 0.458 4.573 4.120 -0.008 0.000 0.302 202 V C -0.172 175.798 176.094 -0.208 0.000 1.038 202 V CA -0.696 61.370 62.300 -0.390 0.000 0.887 202 V CB 2.193 33.604 31.823 -0.687 0.000 0.991 202 V HN 0.554 nan 8.190 nan 0.000 0.434 203 V N 7.515 127.350 119.914 -0.132 0.000 2.311 203 V HA 0.296 4.411 4.120 -0.008 0.000 0.275 203 V C -1.228 174.824 176.094 -0.069 0.000 1.022 203 V CA -1.113 61.132 62.300 -0.092 0.000 0.830 203 V CB 1.865 33.642 31.823 -0.076 0.000 1.012 203 V HN 0.805 nan 8.190 nan 0.000 0.452 204 P HA 0.164 nan 4.420 nan 0.000 0.231 204 P C 0.645 177.948 177.300 0.006 0.000 1.168 204 P CA 1.095 64.185 63.100 -0.015 0.000 0.779 204 P CB 0.722 32.431 31.700 0.014 0.000 0.844 205 G N -0.105 108.686 108.800 -0.015 0.000 2.381 205 G HA2 -0.070 3.885 3.960 -0.008 0.000 0.672 205 G HA3 -0.070 3.885 3.960 -0.008 0.000 0.672 205 G C -2.129 172.761 174.900 -0.017 0.000 1.324 205 G CA -0.638 44.454 45.100 -0.013 0.000 0.975 205 G HN 0.155 nan 8.290 nan 0.000 0.593 206 D N 0.001 120.392 120.400 -0.016 0.000 2.381 206 D HA 0.423 5.058 4.640 -0.008 0.000 0.235 206 D C 1.318 177.608 176.300 -0.015 0.000 1.068 206 D CA -0.682 53.305 54.000 -0.022 0.000 0.832 206 D CB 1.749 42.538 40.800 -0.019 0.000 1.101 206 D HN 0.308 nan 8.370 nan 0.000 0.515 207 L N 4.186 125.383 121.223 -0.043 0.000 2.201 207 L HA -0.123 4.212 4.340 -0.008 0.000 0.212 207 L C 2.185 179.042 176.870 -0.020 0.000 1.105 207 L CA 1.730 56.539 54.840 -0.051 0.000 0.775 207 L CB -0.597 41.365 42.059 -0.162 0.000 0.913 207 L HN 0.488 nan 8.230 nan 0.000 0.440 208 S N -1.850 113.838 115.700 -0.020 0.000 2.555 208 S HA -0.028 4.437 4.470 -0.008 0.000 0.230 208 S C 1.246 175.844 174.600 -0.003 0.000 0.978 208 S CA 0.652 58.844 58.200 -0.012 0.000 0.934 208 S CB -0.363 62.828 63.200 -0.016 0.000 0.766 208 S HN 0.535 nan 8.310 nan 0.000 0.533 209 E N 0.328 120.529 120.200 0.001 0.000 2.548 209 E HA 0.274 4.619 4.350 -0.008 0.000 0.206 209 E C 1.200 177.813 176.600 0.021 0.000 1.005 209 E CA 0.340 56.743 56.400 0.006 0.000 0.951 209 E CB 0.337 30.036 29.700 -0.001 0.000 1.035 209 E HN 0.600 nan 8.360 nan 0.000 0.470 210 G N 2.060 110.882 108.800 0.037 0.000 2.184 210 G HA2 -0.320 3.635 3.960 -0.008 0.000 0.264 210 G HA3 -0.320 3.635 3.960 -0.008 0.000 0.264 210 G C 0.091 175.067 174.900 0.126 0.000 0.975 210 G CA 0.448 45.596 45.100 0.079 0.000 0.642 210 G HN 0.350 nan 8.290 nan 0.000 0.536 211 E N -0.172 120.074 120.200 0.077 0.000 2.313 211 E HA 0.576 4.921 4.350 -0.008 0.000 0.276 211 E C -0.059 176.635 176.600 0.158 0.000 1.031 211 E CA -0.177 56.257 56.400 0.057 0.000 0.857 211 E CB 0.677 30.378 29.700 0.001 0.000 1.040 211 E HN 0.760 nan 8.360 nan 0.000 0.408 212 Y N -1.437 118.914 120.300 0.085 0.000 2.638 212 Y HA 0.643 5.188 4.550 -0.009 0.000 0.335 212 Y C -1.191 174.783 175.900 0.124 0.000 1.155 212 Y CA -1.080 57.108 58.100 0.147 0.000 1.046 212 Y CB 1.234 39.899 38.460 0.342 0.000 1.303 212 Y HN 0.305 nan 8.280 nan 0.000 0.460 213 S N 1.540 117.416 115.700 0.294 0.000 2.570 213 S HA 0.663 5.128 4.470 -0.008 0.000 0.286 213 S C -1.993 172.785 174.600 0.297 0.000 1.099 213 S CA -0.712 57.584 58.200 0.161 0.000 0.913 213 S CB 1.956 65.203 63.200 0.077 0.000 1.085 213 S HN 0.818 nan 8.310 nan 0.000 0.480 214 L N 3.015 124.373 121.223 0.225 0.000 2.318 214 L HA 0.598 4.933 4.340 -0.008 0.000 0.277 214 L C -1.714 175.285 176.870 0.215 0.000 1.008 214 L CA -0.450 54.523 54.840 0.222 0.000 0.846 214 L CB 0.357 42.534 42.059 0.195 0.000 1.220 214 L HN 0.478 nan 8.230 nan 0.000 0.423 215 L N 4.188 125.545 121.223 0.224 0.000 2.350 215 L HA 0.415 4.750 4.340 -0.008 0.000 0.275 215 L C 0.117 177.180 176.870 0.322 0.000 1.099 215 L CA 0.154 55.171 54.840 0.296 0.000 0.808 215 L CB 0.830 43.031 42.059 0.237 0.000 1.149 215 L HN 0.525 nan 8.230 nan 0.000 0.442 216 D N 2.224 122.806 120.400 0.302 0.000 2.473 216 D HA 0.122 4.757 4.640 -0.008 0.000 0.226 216 D C 0.854 177.139 176.300 -0.026 0.000 1.089 216 D CA -0.437 53.631 54.000 0.114 0.000 0.883 216 D CB 0.971 41.846 40.800 0.125 0.000 1.029 216 D HN 0.288 nan 8.370 nan 0.000 0.517 217 L N 4.507 125.705 121.223 -0.041 0.000 2.013 217 L HA -0.155 4.180 4.340 -0.008 0.000 0.212 217 L C 2.313 179.104 176.870 -0.132 0.000 1.073 217 L CA 1.789 56.611 54.840 -0.029 0.000 0.753 217 L CB -0.241 41.761 42.059 -0.095 0.000 0.890 217 L HN 0.415 nan 8.230 nan 0.000 0.432 218 R N -1.377 119.036 120.500 -0.145 0.000 2.090 218 R HA -0.002 4.333 4.340 -0.008 0.000 0.228 218 R C 1.965 178.162 176.300 -0.172 0.000 1.110 218 R CA 1.143 57.171 56.100 -0.120 0.000 0.973 218 R CB -0.475 29.772 30.300 -0.089 0.000 0.869 218 R HN 0.404 nan 8.270 nan 0.000 0.440 219 A N 0.791 123.489 122.820 -0.202 0.000 2.178 219 A HA 0.023 4.338 4.320 -0.008 0.000 0.211 219 A C 0.424 177.767 177.584 -0.402 0.000 1.157 219 A CA -0.069 51.839 52.037 -0.214 0.000 0.780 219 A CB -0.012 18.916 19.000 -0.121 0.000 0.828 219 A HN 0.261 nan 8.150 nan 0.000 0.476 220 R N -1.093 118.987 120.500 -0.699 0.000 3.525 220 R HA -0.166 4.169 4.340 -0.008 0.000 0.276 220 R C -0.884 174.670 176.300 -1.244 0.000 1.116 220 R CA 1.309 56.480 56.100 -1.549 0.000 0.745 220 R CB -2.118 27.490 30.300 -1.153 0.000 1.185 220 R HN 0.596 nan 8.270 nan 0.000 0.454 221 K N 0.308 120.352 120.400 -0.593 0.000 2.395 221 K HA 0.728 5.043 4.320 -0.008 0.000 0.247 221 K C -0.509 176.152 176.600 0.102 0.000 0.973 221 K CA -1.016 55.175 56.287 -0.159 0.000 0.828 221 K CB 1.591 34.056 32.500 -0.058 0.000 1.272 221 K HN 0.081 nan 8.250 nan 0.000 0.439 222 L N -2.237 119.066 121.223 0.133 0.000 2.424 222 L HA 0.603 4.938 4.340 -0.008 0.000 0.258 222 L C -1.119 175.829 176.870 0.130 0.000 0.995 222 L CA -0.711 54.233 54.840 0.173 0.000 0.821 222 L CB 1.921 44.078 42.059 0.163 0.000 1.383 222 L HN 0.509 nan 8.230 nan 0.000 0.410 223 E N 0.348 120.614 120.200 0.110 0.000 2.202 223 E HA 0.652 4.997 4.350 -0.008 0.000 0.272 223 E C -0.753 175.858 176.600 0.019 0.000 0.951 223 E CA -0.822 55.617 56.400 0.065 0.000 0.813 223 E CB 1.939 31.675 29.700 0.061 0.000 1.151 223 E HN 0.842 nan 8.360 nan 0.000 0.398 224 T N -1.085 113.445 114.554 -0.040 0.000 2.952 224 T HA 0.824 5.169 4.350 -0.008 0.000 0.286 224 T C 0.237 174.751 174.700 -0.310 0.000 1.024 224 T CA -0.762 61.246 62.100 -0.153 0.000 1.029 224 T CB 1.771 70.582 68.868 -0.096 0.000 1.094 224 T HN 0.567 nan 8.240 nan 0.000 0.515 225 G N 0.464 108.880 108.800 -0.641 0.000 2.646 225 G HA2 0.529 4.484 3.960 -0.008 0.000 0.291 225 G HA3 0.529 4.484 3.960 -0.008 0.000 0.291 225 G C -2.023 172.443 174.900 -0.724 0.000 1.445 225 G CA -0.808 43.804 45.100 -0.813 0.000 0.814 225 G HN 0.881 nan 8.290 nan 0.000 0.495 226 N N -0.573 118.021 118.700 -0.176 0.000 2.264 226 N HA 0.307 5.042 4.740 -0.008 0.000 0.288 226 N C 0.917 176.582 175.510 0.259 0.000 1.094 226 N CA -0.068 53.025 53.050 0.072 0.000 0.817 226 N CB 2.467 40.962 38.487 0.014 0.000 1.604 226 N HN 0.759 nan 8.380 nan 0.000 0.473 227 V N 0.738 120.821 119.914 0.283 0.000 3.235 227 V HA 0.213 4.328 4.120 -0.008 0.000 0.259 227 V C 1.165 177.323 176.094 0.107 0.000 1.133 227 V CA 0.421 62.840 62.300 0.199 0.000 1.128 227 V CB -0.589 31.335 31.823 0.169 0.000 0.757 227 V HN 0.641 nan 8.190 nan 0.000 0.469 228 R N 0.000 120.551 120.500 0.085 0.000 2.786 228 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 228 R CA 0.000 56.130 56.100 0.051 0.000 0.921 228 R CB 0.000 30.323 30.300 0.038 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535