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 3gew_1_A DATA FIRST_RESID 11 DATA SEQUENCE RQKWEWKVGT GLNGFGSXLN DLTNGGTKLT ITVTGNKPIL LGRTKEAFAT DATA SEQUENCE PXXXXXXGIP HIAFTDYEGA SVELRNPDGE TEKGLAYFVL PMKNAEGTKV DATA SEQUENCE GSVKVNASYA GALGRGGVTS ADGELMSLFA XXXXXXFYGG LPTNVKNSEL DATA SEQUENCE KGGSAAAART ELFGSLSKND ILGQIQRVNA NITSLVNVXX XXXXXXXXXX DATA SEQUENCE XSVVSVAYAL GIANGQTIEA TFNQAVTXXT QWSAPLNVAI TYY 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.295 176.300 -0.009 0.000 0.893 11 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 11 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 12 Q N 1.670 121.469 119.800 -0.002 0.000 2.304 12 Q HA -0.000 4.340 4.340 -0.000 0.000 0.315 12 Q C 0.234 176.233 176.000 -0.001 0.000 1.075 12 Q CA 1.035 56.843 55.803 0.008 0.000 0.988 12 Q CB 0.630 29.384 28.738 0.027 0.000 1.146 12 Q HN 0.703 nan 8.270 nan 0.000 0.383 13 K N 3.117 123.517 120.400 -0.000 0.000 2.244 13 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 13 K C -0.484 175.987 176.600 -0.216 0.000 1.052 13 K CA 0.546 56.757 56.287 -0.127 0.000 0.980 13 K CB 0.409 32.793 32.500 -0.193 0.000 0.838 13 K HN 0.516 nan 8.250 nan 0.000 0.481 14 W N 1.042 122.409 121.300 0.112 0.000 2.799 14 W HA 0.372 5.032 4.660 0.000 0.000 0.349 14 W C -0.577 176.024 176.519 0.136 0.000 1.100 14 W CA -0.717 56.740 57.345 0.186 0.000 1.174 14 W CB 1.222 30.976 29.460 0.489 0.000 1.427 14 W HN -0.162 nan 8.180 nan 0.000 0.547 15 E N 1.340 121.708 120.200 0.279 0.000 2.241 15 E HA 0.358 4.708 4.350 -0.000 0.000 0.263 15 E C -1.998 174.589 176.600 -0.021 0.000 0.882 15 E CA -0.600 55.898 56.400 0.163 0.000 0.769 15 E CB 1.171 30.913 29.700 0.070 0.000 1.185 15 E HN 0.487 nan 8.360 nan 0.000 0.415 16 W N 4.145 125.551 121.300 0.177 0.000 2.883 16 W HA 0.429 5.089 4.660 0.000 0.000 0.335 16 W C -0.520 176.047 176.519 0.080 0.000 1.083 16 W CA -0.534 56.880 57.345 0.114 0.000 1.233 16 W CB 1.775 31.265 29.460 0.050 0.000 1.412 16 W HN 0.430 nan 8.180 nan 0.000 0.490 17 K N 0.316 120.884 120.400 0.279 0.000 2.556 17 K HA 0.799 5.119 4.320 -0.000 0.000 0.274 17 K C -1.206 175.498 176.600 0.174 0.000 0.966 17 K CA -1.073 55.329 56.287 0.191 0.000 0.865 17 K CB 1.719 34.299 32.500 0.133 0.000 1.444 17 K HN 0.306 nan 8.250 nan 0.000 0.433 18 V N -1.186 118.808 119.914 0.132 0.000 2.834 18 V HA 0.802 4.921 4.120 -0.000 0.000 0.313 18 V C 0.428 176.584 176.094 0.102 0.000 1.060 18 V CA -0.254 62.118 62.300 0.120 0.000 0.989 18 V CB 1.238 33.120 31.823 0.099 0.000 1.041 18 V HN 0.905 nan 8.190 nan 0.000 0.459 19 G N 1.047 109.908 108.800 0.102 0.000 2.539 19 G HA2 0.476 4.436 3.960 -0.000 0.000 0.258 19 G HA3 0.476 4.436 3.960 -0.000 0.000 0.258 19 G C 0.545 175.489 174.900 0.074 0.000 1.202 19 G CA 0.229 45.385 45.100 0.092 0.000 0.851 19 G HN 1.579 nan 8.290 nan 0.000 0.556 20 T N -2.059 112.528 114.554 0.055 0.000 3.231 20 T HA 0.314 4.664 4.350 -0.000 0.000 0.292 20 T C 1.334 176.034 174.700 -0.001 0.000 1.001 20 T CA 0.495 62.611 62.100 0.027 0.000 0.920 20 T CB 0.749 69.628 68.868 0.018 0.000 1.140 20 T HN 0.659 nan 8.240 nan 0.000 0.525 21 G N 1.026 109.835 108.800 0.016 0.000 3.233 21 G HA2 0.354 4.314 3.960 -0.000 0.000 0.234 21 G HA3 0.354 4.314 3.960 -0.000 0.000 0.234 21 G C 0.452 175.314 174.900 -0.063 0.000 1.137 21 G CA -0.311 44.776 45.100 -0.022 0.000 0.763 21 G HN 0.451 nan 8.290 nan 0.000 0.549 22 L N 2.968 124.185 121.223 -0.010 0.000 2.919 22 L HA 0.304 4.644 4.340 -0.000 0.000 0.242 22 L C 0.445 177.186 176.870 -0.214 0.000 1.366 22 L CA -0.361 54.525 54.840 0.077 0.000 1.212 22 L CB -1.398 40.797 42.059 0.227 0.000 1.604 22 L HN 0.449 nan 8.230 nan 0.000 0.433 23 N N -2.479 115.776 118.700 -0.741 0.000 3.308 23 N HA 0.294 5.034 4.740 -0.000 0.000 0.276 23 N C 0.347 175.286 175.510 -0.951 0.000 1.533 23 N CA -0.263 52.245 53.050 -0.903 0.000 0.878 23 N CB 0.786 39.048 38.487 -0.375 0.000 1.566 23 N HN -0.068 nan 8.380 nan 0.000 0.546 24 G N -0.258 108.206 108.800 -0.559 0.000 2.323 24 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.292 24 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.292 24 G C -0.063 174.668 174.900 -0.281 0.000 1.040 24 G CA 0.505 45.413 45.100 -0.320 0.000 0.942 24 G HN 0.447 nan 8.290 nan 0.000 0.506 25 F N 0.672 120.617 119.950 -0.009 0.000 2.748 25 F HA 0.331 4.858 4.527 -0.000 0.000 0.299 25 F C 2.285 178.104 175.800 0.031 0.000 1.154 25 F CA 1.101 59.117 58.000 0.026 0.000 1.446 25 F CB -0.359 38.677 39.000 0.060 0.000 1.112 25 F HN 0.839 nan 8.300 nan 0.000 0.584 26 G N 0.104 108.990 108.800 0.144 0.000 2.566 26 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 26 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 26 G C 0.790 175.762 174.900 0.120 0.000 1.225 26 G CA -0.104 45.055 45.100 0.099 0.000 0.966 26 G HN 0.730 nan 8.290 nan 0.000 0.560 30 N N -0.065 118.687 118.700 0.086 0.000 2.325 30 N HA 0.303 5.043 4.740 -0.000 0.000 0.182 30 N C 1.159 176.690 175.510 0.035 0.000 1.088 30 N CA 1.709 54.790 53.050 0.051 0.000 0.879 30 N CB -0.256 nan 38.487 nan 0.000 0.983 30 N HN 1.236 nan 8.380 nan 0.000 0.471 31 D N -0.056 120.370 120.400 0.044 0.000 2.490 31 D HA 0.534 5.174 4.640 -0.000 0.000 0.255 31 D C 0.789 177.100 176.300 0.019 0.000 1.248 31 D CA 0.499 54.515 54.000 0.028 0.000 0.887 31 D CB -1.587 nan 40.800 nan 0.000 0.978 31 D HN 0.874 nan 8.370 nan 0.000 0.491 32 L N 0.878 122.105 121.223 0.008 0.000 2.455 32 L HA 0.684 5.024 4.340 -0.000 0.000 0.272 32 L C 1.176 178.039 176.870 -0.012 0.000 1.174 32 L CA 0.330 55.163 54.840 -0.011 0.000 0.869 32 L CB 0.117 42.137 42.059 -0.064 0.000 1.130 32 L HN 0.569 nan 8.230 nan 0.000 0.474 33 T N -1.122 113.429 114.554 -0.005 0.000 2.773 33 T HA 0.468 4.818 4.350 -0.000 0.000 0.278 33 T C 0.343 175.040 174.700 -0.006 0.000 1.011 33 T CA -0.054 62.042 62.100 -0.007 0.000 1.014 33 T CB 0.976 69.841 68.868 -0.006 0.000 1.293 33 T HN 1.070 nan 8.240 nan 0.000 0.554 34 N N 0.537 119.232 118.700 -0.008 0.000 2.714 34 N HA -0.200 4.540 4.740 -0.000 0.000 0.253 34 N C 0.844 176.350 175.510 -0.007 0.000 1.024 34 N CA 0.880 53.926 53.050 -0.006 0.000 0.726 34 N CB -1.580 36.904 38.487 -0.004 0.000 0.908 34 N HN 1.734 nan 8.380 nan 0.000 0.542 35 G N -0.870 107.922 108.800 -0.013 0.000 2.221 35 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.265 35 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.265 35 G C 0.844 175.726 174.900 -0.030 0.000 1.041 35 G CA 0.772 45.861 45.100 -0.018 0.000 0.807 35 G HN 1.603 nan 8.290 nan 0.000 0.502 36 G N -1.455 107.320 108.800 -0.041 0.000 2.272 36 G HA2 0.075 4.035 3.960 -0.000 0.000 0.280 36 G HA3 0.075 4.035 3.960 -0.000 0.000 0.280 36 G C 1.010 175.864 174.900 -0.078 0.000 1.067 36 G CA 1.613 46.661 45.100 -0.086 0.000 0.902 36 G HN 2.347 nan 8.290 nan 0.000 0.500 37 T N -5.441 109.119 114.554 0.011 0.000 2.958 37 T HA 0.667 5.017 4.350 -0.000 0.000 0.256 37 T C 0.894 175.718 174.700 0.207 0.000 0.983 37 T CA 1.583 63.754 62.100 0.118 0.000 0.924 37 T CB 0.487 69.395 68.868 0.067 0.000 1.136 37 T HN 1.523 nan 8.240 nan 0.000 0.506 38 K N 0.814 121.282 120.400 0.114 0.000 2.316 38 K HA 0.874 5.194 4.320 -0.000 0.000 0.251 38 K C -1.417 175.226 176.600 0.071 0.000 0.934 38 K CA -1.064 55.264 56.287 0.068 0.000 0.802 38 K CB 1.723 34.224 32.500 0.002 0.000 1.171 38 K HN 0.407 nan 8.250 nan 0.000 0.426 39 L N 0.641 121.879 121.223 0.025 0.000 2.516 39 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 39 L C -0.936 175.893 176.870 -0.068 0.000 0.957 39 L CA 0.108 54.956 54.840 0.012 0.000 0.860 39 L CB 2.522 44.636 42.059 0.091 0.000 1.265 39 L HN 0.684 nan 8.230 nan 0.000 0.403 40 T N 6.427 120.950 114.554 -0.052 0.000 2.786 40 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 40 T C -0.308 174.350 174.700 -0.070 0.000 0.992 40 T CA -0.068 61.986 62.100 -0.076 0.000 0.954 40 T CB 0.739 69.569 68.868 -0.064 0.000 0.934 40 T HN 0.434 nan 8.240 nan 0.000 0.440 41 I N 3.282 123.785 120.570 -0.111 0.000 2.355 41 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 41 I C 0.289 176.346 176.117 -0.100 0.000 0.999 41 I CA -0.605 60.613 61.300 -0.137 0.000 1.163 41 I CB 1.558 39.361 38.000 -0.327 0.000 1.316 41 I HN 0.488 nan 8.210 nan 0.000 0.454 42 T N 5.928 120.455 114.554 -0.045 0.000 2.747 42 T HA 0.253 4.603 4.350 -0.000 0.000 0.301 42 T C 0.205 174.918 174.700 0.022 0.000 0.952 42 T CA -0.381 61.712 62.100 -0.012 0.000 0.983 42 T CB 0.799 69.667 68.868 -0.000 0.000 0.930 42 T HN 0.159 nan 8.240 nan 0.000 0.494 43 V N 5.158 125.095 119.914 0.038 0.000 2.637 43 V HA 0.307 4.427 4.120 -0.000 0.000 0.296 43 V C 1.048 177.198 176.094 0.092 0.000 1.046 43 V CA -0.243 62.116 62.300 0.099 0.000 1.066 43 V CB 0.768 32.669 31.823 0.130 0.000 0.968 43 V HN 1.047 nan 8.190 nan 0.000 0.483 44 T N 1.726 116.343 114.554 0.105 0.000 2.856 44 T HA 0.785 5.135 4.350 -0.000 0.000 0.283 44 T C 0.037 174.786 174.700 0.082 0.000 1.008 44 T CA 0.103 62.249 62.100 0.078 0.000 0.997 44 T CB 1.471 70.378 68.868 0.065 0.000 0.992 44 T HN 1.889 nan 8.240 nan 0.000 0.454 45 G N 2.352 111.187 108.800 0.058 0.000 2.730 45 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 45 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 45 G C -1.056 173.887 174.900 0.072 0.000 1.343 45 G CA -1.091 44.041 45.100 0.052 0.000 0.826 45 G HN 0.984 nan 8.290 nan 0.000 0.582 46 N N 1.282 120.009 118.700 0.045 0.000 2.426 46 N HA 0.360 5.100 4.740 -0.000 0.000 0.257 46 N C -0.305 175.357 175.510 0.253 0.000 1.002 46 N CA -0.259 52.843 53.050 0.087 0.000 0.942 46 N CB 1.504 39.843 38.487 -0.248 0.000 1.112 46 N HN 0.435 nan 8.380 nan 0.000 0.499 47 K N 2.763 123.396 120.400 0.387 0.000 2.367 47 K HA 0.398 4.717 4.320 -0.000 0.000 0.263 47 K C -2.548 174.236 176.600 0.307 0.000 1.000 47 K CA -1.750 54.718 56.287 0.302 0.000 0.891 47 K CB 1.834 34.471 32.500 0.228 0.000 1.117 47 K HN 0.239 nan 8.250 nan 0.000 0.443 48 P HA 0.143 nan 4.420 nan 0.000 0.268 48 P C 0.327 177.665 177.300 0.063 0.000 1.204 48 P CA 0.040 63.214 63.100 0.123 0.000 0.768 48 P CB 0.693 32.499 31.700 0.177 0.000 0.842 49 I N 1.767 122.334 120.570 -0.005 0.000 3.136 49 I HA 0.143 4.313 4.170 -0.000 0.000 0.262 49 I C 0.546 176.731 176.117 0.112 0.000 1.132 49 I CA 0.565 61.907 61.300 0.069 0.000 1.450 49 I CB 0.180 38.217 38.000 0.061 0.000 1.315 49 I HN 0.180 nan 8.210 nan 0.000 0.460 50 L N 1.168 122.474 121.223 0.140 0.000 2.436 50 L HA 0.596 4.935 4.340 -0.000 0.000 0.268 50 L C -1.585 175.464 176.870 0.299 0.000 0.974 50 L CA -0.298 54.697 54.840 0.257 0.000 0.826 50 L CB 1.808 44.082 42.059 0.358 0.000 1.291 50 L HN -0.078 nan 8.230 nan 0.000 0.406 51 L N 4.454 125.840 121.223 0.272 0.000 2.386 51 L HA 0.939 5.279 4.340 -0.000 0.000 0.271 51 L C 0.128 177.000 176.870 0.002 0.000 0.993 51 L CA -0.557 54.387 54.840 0.173 0.000 0.819 51 L CB 2.074 44.194 42.059 0.100 0.000 1.294 51 L HN 0.771 nan 8.230 nan 0.000 0.414 52 G N 1.907 110.503 108.800 -0.340 0.000 2.563 52 G HA2 0.876 4.836 3.960 -0.000 0.000 0.302 52 G HA3 0.876 4.836 3.960 -0.000 0.000 0.302 52 G C -1.576 172.978 174.900 -0.577 0.000 1.301 52 G CA -0.624 43.665 45.100 -1.351 0.000 0.965 52 G HN 0.724 nan 8.290 nan 0.000 0.480 53 R N -1.069 119.158 120.500 -0.455 0.000 2.687 53 R HA 0.575 4.915 4.340 -0.000 0.000 0.265 53 R C -0.564 175.737 176.300 0.001 0.000 1.048 53 R CA -0.814 55.236 56.100 -0.082 0.000 0.884 53 R CB 0.523 30.786 30.300 -0.062 0.000 1.258 53 R HN 0.688 nan 8.270 nan 0.000 0.469 54 T N -0.138 114.360 114.554 -0.093 0.000 2.918 54 T HA 0.223 4.573 4.350 -0.000 0.000 0.302 54 T C 0.570 175.198 174.700 -0.119 0.000 1.045 54 T CA -0.683 61.249 62.100 -0.281 0.000 1.114 54 T CB 1.319 70.016 68.868 -0.285 0.000 0.965 54 T HN 0.711 nan 8.240 nan 0.000 0.540 55 K N 0.822 121.158 120.400 -0.106 0.000 2.323 55 K HA 0.291 4.610 4.320 -0.000 0.000 0.197 55 K C 1.081 177.657 176.600 -0.041 0.000 1.043 55 K CA 0.762 57.022 56.287 -0.045 0.000 0.997 55 K CB 0.228 32.718 32.500 -0.016 0.000 0.807 55 K HN 0.895 nan 8.250 nan 0.000 0.497 56 E N 0.898 121.065 120.200 -0.054 0.000 2.408 56 E HA 0.645 4.994 4.350 -0.000 0.000 0.275 56 E C -1.503 175.083 176.600 -0.023 0.000 0.935 56 E CA -0.600 55.782 56.400 -0.030 0.000 0.775 56 E CB 1.190 30.883 29.700 -0.012 0.000 1.277 56 E HN 0.179 nan 8.360 nan 0.000 0.455 57 A N 0.475 123.276 122.820 -0.031 0.000 2.386 57 A HA 0.788 5.108 4.320 -0.000 0.000 0.248 57 A C -0.127 177.464 177.584 0.011 0.000 1.082 57 A CA 0.088 52.081 52.037 -0.075 0.000 0.789 57 A CB -0.464 18.475 19.000 -0.102 0.000 1.025 57 A HN 1.573 nan 8.150 nan 0.000 0.490 58 F N -0.635 119.268 119.950 -0.078 0.000 2.588 58 F HA 0.779 5.306 4.527 -0.000 0.000 0.314 58 F C 0.105 175.898 175.800 -0.011 0.000 1.069 58 F CA -1.029 56.942 58.000 -0.049 0.000 0.931 58 F CB 1.272 40.235 39.000 -0.063 0.000 1.260 58 F HN 0.678 nan 8.300 nan 0.000 0.465 59 A N 1.696 124.632 122.820 0.192 0.000 2.388 59 A HA 0.620 4.939 4.320 -0.000 0.000 0.257 59 A C -0.092 177.618 177.584 0.210 0.000 1.095 59 A CA 0.146 52.248 52.037 0.109 0.000 0.791 59 A CB 0.400 19.452 19.000 0.087 0.000 1.029 59 A HN 1.108 nan 8.150 nan 0.000 0.489 60 T N 3.101 117.724 114.554 0.115 0.000 3.097 60 T HA 0.597 4.947 4.350 -0.000 0.000 0.332 60 T C -2.722 172.028 174.700 0.083 0.000 1.269 60 T CA -0.967 61.228 62.100 0.158 0.000 1.076 60 T CB 1.101 70.109 68.868 0.233 0.000 1.209 60 T HN 0.666 nan 8.240 nan 0.000 0.474 69 I N 2.172 122.890 120.570 0.246 0.000 2.436 69 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 69 I C -1.970 174.130 176.117 -0.028 0.000 1.010 69 I CA -2.491 58.889 61.300 0.134 0.000 1.098 69 I CB 1.976 40.022 38.000 0.078 0.000 1.266 69 I HN 0.156 nan 8.210 nan 0.000 0.434 70 P HA 0.083 nan 4.420 nan 0.000 0.269 70 P C -0.706 176.429 177.300 -0.275 0.000 1.217 70 P CA 0.256 63.033 63.100 -0.538 0.000 0.783 70 P CB 0.512 31.428 31.700 -1.306 0.000 0.898 71 H N 0.680 119.448 119.070 -0.504 0.000 2.458 71 H HA 0.484 5.040 4.556 -0.000 0.000 0.330 71 H C 0.004 174.990 175.328 -0.571 0.000 1.111 71 H CA -0.839 54.977 56.048 -0.387 0.000 1.245 71 H CB 1.310 30.978 29.762 -0.156 0.000 1.456 71 H HN 0.257 nan 8.280 nan 0.000 0.488 72 I N 2.201 122.485 120.570 -0.476 0.000 2.433 72 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 72 I C -0.363 175.392 176.117 -0.604 0.000 1.001 72 I CA -0.470 60.415 61.300 -0.691 0.000 1.119 72 I CB 1.639 39.117 38.000 -0.869 0.000 1.289 72 I HN 0.578 nan 8.210 nan 0.000 0.438 73 A N 6.070 128.481 122.820 -0.682 0.000 2.475 73 A HA 0.858 5.178 4.320 -0.000 0.000 0.301 73 A C -1.471 175.703 177.584 -0.684 0.000 1.059 73 A CA -0.378 51.333 52.037 -0.544 0.000 0.710 73 A CB 1.093 19.922 19.000 -0.285 0.000 1.288 73 A HN 0.483 nan 8.150 nan 0.000 0.408 74 F N 0.913 120.753 119.950 -0.182 0.000 2.495 74 F HA 0.709 5.236 4.527 -0.000 0.000 0.327 74 F C 0.883 176.607 175.800 -0.126 0.000 1.103 74 F CA -0.061 57.832 58.000 -0.179 0.000 0.949 74 F CB 2.721 41.578 39.000 -0.239 0.000 1.142 74 F HN 0.668 nan 8.300 nan 0.000 0.457 75 T N -1.618 112.984 114.554 0.080 0.000 2.901 75 T HA 0.629 4.979 4.350 -0.000 0.000 0.293 75 T C -0.903 173.831 174.700 0.056 0.000 1.084 75 T CA -0.999 61.125 62.100 0.039 0.000 1.008 75 T CB 2.121 70.986 68.868 -0.004 0.000 1.170 75 T HN 0.467 nan 8.240 nan 0.000 0.509 76 D N -0.427 119.990 120.400 0.028 0.000 2.539 76 D HA 0.194 4.834 4.640 -0.000 0.000 0.280 76 D C 1.148 177.480 176.300 0.053 0.000 1.208 76 D CA -0.944 53.083 54.000 0.045 0.000 1.088 76 D CB -0.057 40.732 40.800 -0.018 0.000 1.149 76 D HN 0.728 nan 8.370 nan 0.000 0.596 77 Y N -2.171 118.162 120.300 0.054 0.000 2.561 77 Y HA 0.278 4.827 4.550 -0.000 0.000 0.291 77 Y C 1.088 177.008 175.900 0.034 0.000 1.141 77 Y CA 0.393 58.520 58.100 0.045 0.000 1.303 77 Y CB -0.219 38.274 38.460 0.056 0.000 1.015 77 Y HN 0.276 nan 8.280 nan 0.000 0.547 78 E N 0.574 120.534 120.200 -0.399 0.000 2.444 78 E HA 0.212 4.562 4.350 -0.000 0.000 0.191 78 E C 1.416 177.945 176.600 -0.117 0.000 1.041 78 E CA 0.281 56.514 56.400 -0.278 0.000 0.883 78 E CB 0.182 29.630 29.700 -0.419 0.000 1.024 78 E HN 0.705 nan 8.360 nan 0.000 0.470 79 G N 1.244 110.003 108.800 -0.068 0.000 2.168 79 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.263 79 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.263 79 G C 0.416 175.288 174.900 -0.048 0.000 0.977 79 G CA 0.240 45.316 45.100 -0.040 0.000 0.659 79 G HN 0.475 nan 8.290 nan 0.000 0.533 80 A N 0.143 122.922 122.820 -0.068 0.000 2.351 80 A HA 0.750 5.070 4.320 -0.000 0.000 0.257 80 A C 1.035 178.602 177.584 -0.029 0.000 1.087 80 A CA 0.839 52.845 52.037 -0.052 0.000 0.798 80 A CB 0.465 19.425 19.000 -0.066 0.000 1.033 80 A HN 1.953 nan 8.150 nan 0.000 0.488 81 S N 0.452 116.141 115.700 -0.020 0.000 2.564 81 S HA 0.456 4.926 4.470 -0.000 0.000 0.278 81 S C -0.296 174.311 174.600 0.012 0.000 1.333 81 S CA -0.499 57.698 58.200 -0.005 0.000 1.048 81 S CB 0.786 63.979 63.200 -0.011 0.000 0.900 81 S HN 0.799 nan 8.310 nan 0.000 0.505 82 V N 2.027 121.964 119.914 0.039 0.000 2.444 82 V HA 0.715 4.835 4.120 -0.000 0.000 0.294 82 V C 0.355 176.468 176.094 0.031 0.000 1.022 82 V CA -0.287 62.036 62.300 0.039 0.000 0.850 82 V CB 1.027 32.873 31.823 0.038 0.000 0.992 82 V HN 1.129 nan 8.190 nan 0.000 0.426 83 E N 5.191 125.389 120.200 -0.002 0.000 2.156 83 E HA 0.666 5.016 4.350 -0.000 0.000 0.279 83 E C -0.609 175.923 176.600 -0.114 0.000 0.965 83 E CA -0.618 55.762 56.400 -0.034 0.000 0.789 83 E CB 1.412 31.090 29.700 -0.036 0.000 1.098 83 E HN 0.725 nan 8.360 nan 0.000 0.397 84 L N 2.780 123.911 121.223 -0.154 0.000 2.367 84 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 84 L C 0.610 177.322 176.870 -0.263 0.000 1.129 84 L CA -0.024 54.677 54.840 -0.233 0.000 0.839 84 L CB 0.715 42.625 42.059 -0.248 0.000 1.133 84 L HN 0.625 nan 8.230 nan 0.000 0.453 85 R N 2.859 123.094 120.500 -0.441 0.000 2.621 85 R HA 0.322 4.662 4.340 -0.000 0.000 0.292 85 R C -0.795 175.293 176.300 -0.354 0.000 0.969 85 R CA -0.946 54.880 56.100 -0.457 0.000 0.887 85 R CB 1.819 31.730 30.300 -0.649 0.000 1.180 85 R HN 0.595 nan 8.270 nan 0.000 0.450 86 N N 3.604 122.249 118.700 -0.093 0.000 2.492 86 N HA 0.087 4.827 4.740 -0.000 0.000 0.262 86 N C -2.247 173.366 175.510 0.172 0.000 1.202 86 N CA -0.863 52.233 53.050 0.076 0.000 0.926 86 N CB 0.533 39.086 38.487 0.109 0.000 1.078 86 N HN 0.218 nan 8.380 nan 0.000 0.454 87 P HA 0.105 nan 4.420 nan 0.000 0.275 87 P C -0.745 176.653 177.300 0.163 0.000 1.227 87 P CA -0.102 63.173 63.100 0.292 0.000 0.781 87 P CB 0.113 31.939 31.700 0.210 0.000 0.906 88 D N 0.469 120.946 120.400 0.128 0.000 2.414 88 D HA 0.362 5.002 4.640 -0.000 0.000 0.242 88 D C 1.474 177.811 176.300 0.062 0.000 1.129 88 D CA 0.368 54.418 54.000 0.083 0.000 0.885 88 D CB -0.374 40.464 40.800 0.063 0.000 1.198 88 D HN 0.714 nan 8.370 nan 0.000 0.437 89 G N 0.381 109.213 108.800 0.053 0.000 2.253 89 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.251 89 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.251 89 G C 0.290 175.216 174.900 0.043 0.000 0.998 89 G CA 0.423 45.548 45.100 0.041 0.000 0.621 89 G HN 0.747 nan 8.290 nan 0.000 0.524 90 E N 1.570 121.804 120.200 0.056 0.000 2.249 90 E HA 0.540 4.890 4.350 -0.000 0.000 0.280 90 E C 0.396 177.029 176.600 0.055 0.000 1.016 90 E CA 0.558 56.990 56.400 0.053 0.000 0.830 90 E CB 1.568 31.307 29.700 0.065 0.000 1.081 90 E HN 0.629 nan 8.360 nan 0.000 0.395 91 T N -1.299 113.280 114.554 0.041 0.000 2.900 91 T HA 0.375 4.724 4.350 -0.000 0.000 0.295 91 T C 0.035 174.750 174.700 0.025 0.000 1.044 91 T CA -0.844 61.279 62.100 0.039 0.000 0.995 91 T CB 1.336 70.225 68.868 0.034 0.000 1.072 91 T HN 0.556 nan 8.240 nan 0.000 0.473 92 E N 0.002 120.215 120.200 0.021 0.000 2.791 92 E HA -0.195 4.155 4.350 -0.000 0.000 0.271 92 E C 0.484 177.075 176.600 -0.016 0.000 1.044 92 E CA 0.448 56.850 56.400 0.003 0.000 0.814 92 E CB -0.733 28.971 29.700 0.006 0.000 1.400 92 E HN 0.571 nan 8.360 nan 0.000 0.423 93 K N -0.737 119.650 120.400 -0.021 0.000 2.391 93 K HA 0.132 4.452 4.320 -0.000 0.000 0.197 93 K C 1.166 177.700 176.600 -0.110 0.000 1.087 93 K CA 0.757 57.023 56.287 -0.035 0.000 1.012 93 K CB 0.826 33.327 32.500 0.002 0.000 0.925 93 K HN 0.311 nan 8.250 nan 0.000 0.547 94 G N 2.757 111.436 108.800 -0.202 0.000 2.338 94 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.296 94 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.296 94 G C -0.169 174.503 174.900 -0.380 0.000 1.040 94 G CA 0.222 44.949 45.100 -0.622 0.000 1.004 94 G HN 0.166 nan 8.290 nan 0.000 0.509 95 L N -0.303 120.932 121.223 0.020 0.000 2.322 95 L HA 0.824 5.164 4.340 -0.000 0.000 0.279 95 L C 0.600 177.682 176.870 0.353 0.000 1.036 95 L CA -0.211 54.735 54.840 0.176 0.000 0.807 95 L CB 1.818 43.955 42.059 0.130 0.000 1.226 95 L HN 0.482 nan 8.230 nan 0.000 0.433 96 A N 2.168 125.175 122.820 0.312 0.000 2.593 96 A HA 0.860 5.180 4.320 -0.000 0.000 0.290 96 A C -1.818 175.897 177.584 0.218 0.000 1.126 96 A CA -0.437 51.727 52.037 0.212 0.000 0.695 96 A CB 1.842 20.930 19.000 0.147 0.000 1.290 96 A HN 0.667 nan 8.150 nan 0.000 0.414 97 Y N -1.919 118.428 120.300 0.078 0.000 2.625 97 Y HA 0.842 5.392 4.550 -0.000 0.000 0.338 97 Y C -1.122 174.830 175.900 0.087 0.000 1.123 97 Y CA -1.994 56.102 58.100 -0.006 0.000 1.046 97 Y CB 0.972 39.390 38.460 -0.071 0.000 1.299 97 Y HN 1.166 nan 8.280 nan 0.000 0.464 98 F N -0.784 119.208 119.950 0.071 0.000 2.645 98 F HA 0.868 5.395 4.527 -0.000 0.000 0.310 98 F C -2.079 173.775 175.800 0.090 0.000 1.102 98 F CA -1.615 56.367 58.000 -0.029 0.000 0.952 98 F CB 1.499 40.382 39.000 -0.195 0.000 1.326 98 F HN 0.418 nan 8.300 nan 0.000 0.456 99 V N 3.010 123.051 119.914 0.212 0.000 2.555 99 V HA 0.642 4.762 4.120 -0.000 0.000 0.302 99 V C -0.488 175.689 176.094 0.137 0.000 1.038 99 V CA -0.735 61.624 62.300 0.099 0.000 0.887 99 V CB 1.721 33.596 31.823 0.086 0.000 0.991 99 V HN 0.736 nan 8.190 nan 0.000 0.434 100 L N 5.726 127.007 121.223 0.098 0.000 2.401 100 L HA 0.579 4.919 4.340 -0.000 0.000 0.266 100 L C -2.647 174.274 176.870 0.086 0.000 0.991 100 L CA -2.017 52.901 54.840 0.130 0.000 0.818 100 L CB 2.848 45.036 42.059 0.215 0.000 1.321 100 L HN 0.393 nan 8.230 nan 0.000 0.413 101 P HA 0.150 nan 4.420 nan 0.000 0.268 101 P C -1.086 176.386 177.300 0.286 0.000 1.205 101 P CA -0.148 63.025 63.100 0.122 0.000 0.771 101 P CB 0.657 32.373 31.700 0.027 0.000 0.858 102 M N 1.263 120.993 119.600 0.217 0.000 2.662 102 M HA 0.741 5.221 4.480 -0.000 0.000 0.310 102 M C -0.583 175.844 176.300 0.212 0.000 1.204 102 M CA -0.766 54.677 55.300 0.239 0.000 0.891 102 M CB 2.983 35.674 32.600 0.151 0.000 1.732 102 M HN 0.178 nan 8.290 nan 0.000 0.467 103 K N 0.195 120.662 120.400 0.113 0.000 2.477 103 K HA 0.601 4.921 4.320 -0.000 0.000 0.255 103 K C -1.410 175.243 176.600 0.088 0.000 0.952 103 K CA -1.007 55.297 56.287 0.028 0.000 0.826 103 K CB 1.378 33.699 32.500 -0.298 0.000 1.331 103 K HN 0.823 nan 8.250 nan 0.000 0.437 104 N N 0.444 119.201 118.700 0.096 0.000 2.418 104 N HA 0.186 4.926 4.740 -0.000 0.000 0.283 104 N C 0.813 176.346 175.510 0.038 0.000 1.267 104 N CA -0.142 52.973 53.050 0.108 0.000 0.975 104 N CB 0.179 38.733 38.487 0.111 0.000 1.167 104 N HN 0.694 nan 8.380 nan 0.000 0.581 105 A N -1.458 121.384 122.820 0.036 0.000 2.070 105 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 105 A C 2.047 179.630 177.584 -0.000 0.000 1.159 105 A CA 2.045 54.086 52.037 0.007 0.000 0.656 105 A CB -1.627 17.378 19.000 0.008 0.000 0.800 105 A HN 0.880 nan 8.150 nan 0.000 0.453 106 E N -1.740 118.467 120.200 0.011 0.000 2.435 106 E HA 0.312 4.662 4.350 -0.000 0.000 0.195 106 E C 1.651 178.255 176.600 0.005 0.000 1.029 106 E CA 1.182 57.589 56.400 0.011 0.000 0.865 106 E CB -0.997 28.716 29.700 0.022 0.000 0.833 106 E HN 1.900 nan 8.360 nan 0.000 0.510 107 G N -0.663 108.131 108.800 -0.011 0.000 2.159 107 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.227 107 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.227 107 G C 0.654 175.563 174.900 0.016 0.000 0.986 107 G CA 0.295 45.376 45.100 -0.031 0.000 0.651 107 G HN 0.650 nan 8.290 nan 0.000 0.523 108 T N 1.198 115.776 114.554 0.040 0.000 2.832 108 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 108 T C 0.476 175.242 174.700 0.110 0.000 0.968 108 T CA 0.012 62.159 62.100 0.079 0.000 1.107 108 T CB 1.666 70.576 68.868 0.069 0.000 0.916 108 T HN 0.449 nan 8.240 nan 0.000 0.517 109 K N 2.506 123.002 120.400 0.159 0.000 2.416 109 K HA 0.194 4.513 4.320 -0.000 0.000 0.283 109 K C 0.823 177.507 176.600 0.140 0.000 1.037 109 K CA -0.241 56.163 56.287 0.195 0.000 0.995 109 K CB 0.283 32.902 32.500 0.198 0.000 0.938 109 K HN 0.496 nan 8.250 nan 0.000 0.475 110 V N 0.598 120.599 119.914 0.144 0.000 3.432 110 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 110 V C 0.526 176.678 176.094 0.096 0.000 1.464 110 V CA 0.415 62.810 62.300 0.158 0.000 1.046 110 V CB -0.150 31.830 31.823 0.262 0.000 0.887 110 V HN 0.963 nan 8.190 nan 0.000 0.441 111 G N 0.699 109.502 108.800 0.005 0.000 2.373 111 G HA2 0.434 4.394 3.960 -0.000 0.000 0.250 111 G HA3 0.434 4.394 3.960 -0.000 0.000 0.250 111 G C -0.759 174.063 174.900 -0.131 0.000 1.304 111 G CA 0.177 45.216 45.100 -0.102 0.000 0.948 111 G HN 1.335 nan 8.290 nan 0.000 0.474 112 S N -2.001 113.565 115.700 -0.223 0.000 2.627 112 S HA 0.836 5.306 4.470 -0.000 0.000 0.283 112 S C -1.321 173.105 174.600 -0.290 0.000 1.127 112 S CA -0.124 57.969 58.200 -0.178 0.000 0.863 112 S CB 1.872 65.012 63.200 -0.101 0.000 1.121 112 S HN 2.148 nan 8.310 nan 0.000 0.479 113 V N 1.096 120.882 119.914 -0.213 0.000 2.656 113 V HA 0.688 4.808 4.120 -0.000 0.000 0.307 113 V C -0.995 174.985 176.094 -0.189 0.000 1.051 113 V CA -0.720 61.420 62.300 -0.266 0.000 0.893 113 V CB 1.693 33.352 31.823 -0.272 0.000 0.999 113 V HN 1.092 nan 8.190 nan 0.000 0.426 114 K N 5.324 125.592 120.400 -0.220 0.000 2.240 114 K HA 0.669 4.989 4.320 -0.000 0.000 0.271 114 K C -1.494 174.934 176.600 -0.287 0.000 1.018 114 K CA -0.536 55.620 56.287 -0.217 0.000 0.874 114 K CB 1.701 34.075 32.500 -0.209 0.000 1.098 114 K HN 0.594 nan 8.250 nan 0.000 0.458 115 V N 4.610 124.238 119.914 -0.477 0.000 2.347 115 V HA 0.175 4.295 4.120 -0.000 0.000 0.280 115 V C -0.416 175.436 176.094 -0.404 0.000 1.021 115 V CA -0.941 61.016 62.300 -0.572 0.000 0.847 115 V CB 1.038 32.185 31.823 -1.126 0.000 0.990 115 V HN 0.817 nan 8.190 nan 0.000 0.444 116 N N 3.199 121.796 118.700 -0.171 0.000 2.458 116 N HA 0.671 5.411 4.740 -0.000 0.000 0.270 116 N C -0.130 175.395 175.510 0.024 0.000 1.102 116 N CA 0.039 53.072 53.050 -0.028 0.000 0.967 116 N CB 1.383 39.861 38.487 -0.015 0.000 1.078 116 N HN 0.898 nan 8.380 nan 0.000 0.471 117 A N 1.380 124.262 122.820 0.103 0.000 2.564 117 A HA 0.825 5.145 4.320 -0.000 0.000 0.288 117 A C -0.987 176.700 177.584 0.172 0.000 1.164 117 A CA -0.648 51.473 52.037 0.140 0.000 0.712 117 A CB 1.436 20.552 19.000 0.194 0.000 1.303 117 A HN 0.483 nan 8.150 nan 0.000 0.418 118 S N -0.614 115.177 115.700 0.152 0.000 2.542 118 S HA 0.789 5.259 4.470 -0.000 0.000 0.293 118 S C -1.360 173.310 174.600 0.116 0.000 1.089 118 S CA -0.346 57.950 58.200 0.160 0.000 0.961 118 S CB 1.303 64.640 63.200 0.228 0.000 1.062 118 S HN 1.060 nan 8.310 nan 0.000 0.483 119 Y N -0.883 119.415 120.300 -0.004 0.000 2.588 119 Y HA 0.924 5.474 4.550 -0.000 0.000 0.343 119 Y C -0.898 174.979 175.900 -0.038 0.000 1.065 119 Y CA -1.398 56.642 58.100 -0.100 0.000 1.038 119 Y CB 0.944 39.346 38.460 -0.097 0.000 1.297 119 Y HN 0.847 nan 8.280 nan 0.000 0.467 120 A N 0.822 123.616 122.820 -0.043 0.000 2.604 120 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 120 A C -1.003 176.635 177.584 0.091 0.000 1.067 120 A CA -0.409 51.631 52.037 0.005 0.000 0.683 120 A CB 1.250 20.242 19.000 -0.013 0.000 1.281 120 A HN 1.646 nan 8.150 nan 0.000 0.407 121 G N -0.183 108.774 108.800 0.261 0.000 2.461 121 G HA2 0.774 4.734 3.960 -0.000 0.000 0.323 121 G HA3 0.774 4.734 3.960 -0.000 0.000 0.323 121 G C -0.479 174.589 174.900 0.280 0.000 1.229 121 G CA 0.159 45.497 45.100 0.396 0.000 0.941 121 G HN 1.786 nan 8.290 nan 0.000 0.477 122 A N 1.987 124.963 122.820 0.260 0.000 2.356 122 A HA 0.779 5.099 4.320 -0.000 0.000 0.310 122 A C -1.111 176.582 177.584 0.181 0.000 1.075 122 A CA -0.603 51.538 52.037 0.173 0.000 0.746 122 A CB 1.632 20.702 19.000 0.116 0.000 1.221 122 A HN 1.085 nan 8.150 nan 0.000 0.443 123 L N 2.725 124.022 121.223 0.122 0.000 2.381 123 L HA 0.807 5.147 4.340 -0.000 0.000 0.274 123 L C 0.199 177.086 176.870 0.027 0.000 0.988 123 L CA -0.289 54.606 54.840 0.091 0.000 0.824 123 L CB 1.864 43.970 42.059 0.079 0.000 1.263 123 L HN 0.807 nan 8.230 nan 0.000 0.410 124 G N 3.715 112.516 108.800 0.002 0.000 2.389 124 G HA2 0.669 4.629 3.960 -0.000 0.000 0.328 124 G HA3 0.669 4.629 3.960 -0.000 0.000 0.328 124 G C -1.451 173.412 174.900 -0.060 0.000 1.133 124 G CA -0.602 44.483 45.100 -0.025 0.000 0.891 124 G HN 0.687 nan 8.290 nan 0.000 0.485 125 R N 0.183 120.649 120.500 -0.056 0.000 2.626 125 R HA 0.631 4.970 4.340 -0.000 0.000 0.274 125 R C -0.906 175.361 176.300 -0.055 0.000 1.031 125 R CA -0.578 55.479 56.100 -0.071 0.000 0.898 125 R CB 2.228 32.490 30.300 -0.063 0.000 1.222 125 R HN 0.926 nan 8.270 nan 0.000 0.455 126 G N 0.997 109.762 108.800 -0.058 0.000 2.761 126 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 126 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 126 G C -0.987 173.889 174.900 -0.039 0.000 1.416 126 G CA -0.403 44.671 45.100 -0.042 0.000 1.105 126 G HN 0.734 nan 8.290 nan 0.000 0.565 127 G N -1.185 107.599 108.800 -0.028 0.000 2.583 127 G HA2 0.701 4.661 3.960 -0.000 0.000 0.280 127 G HA3 0.701 4.661 3.960 -0.000 0.000 0.280 127 G C 1.003 175.892 174.900 -0.017 0.000 1.376 127 G CA 0.334 45.421 45.100 -0.022 0.000 1.043 127 G HN 1.539 nan 8.290 nan 0.000 0.538 128 V N -1.169 118.738 119.914 -0.012 0.000 3.650 128 V HA 0.196 4.316 4.120 -0.000 0.000 0.271 128 V C 2.034 178.123 176.094 -0.008 0.000 1.281 128 V CA 1.930 64.224 62.300 -0.009 0.000 1.120 128 V CB -0.472 31.347 31.823 -0.006 0.000 0.856 128 V HN 0.688 nan 8.190 nan 0.000 0.443 129 T N -3.349 111.200 114.554 -0.008 0.000 3.044 129 T HA 0.424 4.774 4.350 -0.000 0.000 0.260 129 T C 0.497 175.193 174.700 -0.007 0.000 1.019 129 T CA 0.495 62.591 62.100 -0.007 0.000 0.921 129 T CB 0.251 69.115 68.868 -0.006 0.000 1.053 129 T HN 0.372 nan 8.240 nan 0.000 0.533 130 S N 0.163 115.858 115.700 -0.009 0.000 2.570 130 S HA 0.743 5.213 4.470 -0.000 0.000 0.286 130 S C 1.101 175.695 174.600 -0.010 0.000 1.099 130 S CA -0.472 57.723 58.200 -0.009 0.000 0.913 130 S CB 1.794 64.988 63.200 -0.010 0.000 1.085 130 S HN 0.270 nan 8.310 nan 0.000 0.480 131 A N 0.626 123.441 122.820 -0.009 0.000 2.021 131 A HA 0.156 4.476 4.320 -0.000 0.000 0.216 131 A C 0.112 177.690 177.584 -0.010 0.000 1.163 131 A CA 0.821 52.853 52.037 -0.009 0.000 0.676 131 A CB -0.200 18.796 19.000 -0.007 0.000 0.818 131 A HN 0.679 nan 8.150 nan 0.000 0.453 132 D N 0.024 120.417 120.400 -0.010 0.000 2.249 132 D HA 0.493 5.133 4.640 -0.000 0.000 0.246 132 D C 0.493 176.785 176.300 -0.014 0.000 1.114 132 D CA 0.395 54.388 54.000 -0.011 0.000 0.854 132 D CB 1.463 42.257 40.800 -0.010 0.000 1.132 132 D HN 0.234 nan 8.370 nan 0.000 0.461 133 G N 1.133 109.923 108.800 -0.016 0.000 2.568 133 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 133 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 133 G C -0.544 174.345 174.900 -0.019 0.000 1.347 133 G CA -0.618 44.469 45.100 -0.021 0.000 1.039 133 G HN 0.498 nan 8.290 nan 0.000 0.523 134 E N -1.647 118.540 120.200 -0.022 0.000 2.343 134 E HA 0.628 4.978 4.350 -0.000 0.000 0.270 134 E C -1.964 174.626 176.600 -0.016 0.000 0.895 134 E CA -0.948 55.442 56.400 -0.018 0.000 0.767 134 E CB 2.514 32.203 29.700 -0.019 0.000 1.248 134 E HN 0.343 nan 8.360 nan 0.000 0.440 135 L N 2.898 124.115 121.223 -0.009 0.000 2.410 135 L HA 0.563 4.903 4.340 -0.000 0.000 0.270 135 L C -1.036 175.836 176.870 0.004 0.000 0.983 135 L CA -0.494 54.346 54.840 -0.001 0.000 0.822 135 L CB 1.807 43.868 42.059 0.004 0.000 1.285 135 L HN 0.849 nan 8.230 nan 0.000 0.409 136 M N 2.087 121.694 119.600 0.011 0.000 2.593 136 M HA 0.595 5.075 4.480 -0.000 0.000 0.290 136 M C -1.188 175.134 176.300 0.038 0.000 1.244 136 M CA -0.610 54.699 55.300 0.014 0.000 0.857 136 M CB 2.011 34.608 32.600 -0.005 0.000 1.738 136 M HN 0.515 nan 8.290 nan 0.000 0.461 137 S N 1.639 117.364 115.700 0.041 0.000 2.513 137 S HA 0.595 5.065 4.470 -0.000 0.000 0.276 137 S C -0.531 174.122 174.600 0.087 0.000 1.254 137 S CA -0.729 57.513 58.200 0.070 0.000 1.053 137 S CB 0.274 63.505 63.200 0.051 0.000 0.958 137 S HN 0.635 nan 8.310 nan 0.000 0.491 138 L N 5.686 127.005 121.223 0.161 0.000 2.326 138 L HA 0.500 4.840 4.340 -0.000 0.000 0.278 138 L C 0.278 177.287 176.870 0.232 0.000 1.092 138 L CA -0.696 54.257 54.840 0.188 0.000 0.810 138 L CB 0.650 42.945 42.059 0.394 0.000 1.153 138 L HN 0.734 nan 8.230 nan 0.000 0.439 139 F N -0.736 119.313 119.950 0.166 0.000 2.639 139 F HA 0.930 5.456 4.527 -0.000 0.000 0.339 139 F C 0.282 176.202 175.800 0.200 0.000 1.071 139 F CA -1.518 56.597 58.000 0.192 0.000 0.994 139 F CB 0.906 39.977 39.000 0.119 0.000 1.341 139 F HN 0.660 nan 8.300 nan 0.000 0.498 148 Y N -0.098 119.967 120.300 -0.391 0.000 3.341 148 Y HA 0.519 5.069 4.550 -0.000 0.000 0.179 148 Y C 1.871 177.530 175.900 -0.401 0.000 0.929 148 Y CA 1.017 58.816 58.100 -0.502 0.000 1.758 148 Y CB 0.297 38.526 38.460 -0.386 0.000 1.446 148 Y HN -0.014 nan 8.280 nan 0.000 0.337 149 G N -0.494 108.254 108.800 -0.086 0.000 2.254 149 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 149 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 149 G C 1.244 176.100 174.900 -0.075 0.000 1.003 149 G CA 0.423 45.447 45.100 -0.126 0.000 0.622 149 G HN 0.929 nan 8.290 nan 0.000 0.507 150 G N 0.042 108.787 108.800 -0.091 0.000 3.189 150 G HA2 0.541 4.501 3.960 -0.000 0.000 0.225 150 G HA3 0.541 4.501 3.960 -0.000 0.000 0.225 150 G C 0.282 175.273 174.900 0.151 0.000 1.159 150 G CA 0.123 45.243 45.100 0.032 0.000 0.763 150 G HN 0.584 nan 8.290 nan 0.000 0.549 151 L N 1.095 122.363 121.223 0.075 0.000 2.376 151 L HA 0.380 4.719 4.340 -0.000 0.000 0.275 151 L C -2.527 174.279 176.870 -0.106 0.000 0.987 151 L CA -2.111 52.697 54.840 -0.052 0.000 0.828 151 L CB 2.597 44.785 42.059 0.214 0.000 1.249 151 L HN -0.172 nan 8.230 nan 0.000 0.409 152 P HA 0.099 nan 4.420 nan 0.000 0.269 152 P C 0.521 177.805 177.300 -0.027 0.000 1.209 152 P CA -0.205 62.811 63.100 -0.140 0.000 0.776 152 P CB 0.772 32.364 31.700 -0.181 0.000 0.876 153 T N -3.140 111.408 114.554 -0.010 0.000 2.971 153 T HA -0.018 4.332 4.350 -0.000 0.000 0.252 153 T C 1.192 175.907 174.700 0.026 0.000 1.022 153 T CA -0.063 62.050 62.100 0.021 0.000 0.980 153 T CB -0.576 68.300 68.868 0.013 0.000 1.044 153 T HN 0.366 nan 8.240 nan 0.000 0.501 154 N N 1.831 120.539 118.700 0.014 0.000 2.309 154 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 154 N C 0.218 175.751 175.510 0.039 0.000 1.018 154 N CA 0.476 53.539 53.050 0.021 0.000 0.876 154 N CB -0.250 38.242 38.487 0.010 0.000 0.972 154 N HN 0.350 nan 8.380 nan 0.000 0.434 155 V N 0.973 120.920 119.914 0.054 0.000 2.409 155 V HA 0.473 4.593 4.120 -0.000 0.000 0.291 155 V C 0.538 176.673 176.094 0.068 0.000 1.020 155 V CA -1.035 61.303 62.300 0.063 0.000 0.848 155 V CB 1.049 32.918 31.823 0.077 0.000 0.990 155 V HN 0.467 nan 8.190 nan 0.000 0.430 156 K N 2.778 123.211 120.400 0.055 0.000 2.382 156 K HA 0.254 4.574 4.320 -0.000 0.000 0.275 156 K C 0.851 177.486 176.600 0.058 0.000 1.009 156 K CA 0.163 56.482 56.287 0.053 0.000 0.970 156 K CB -0.277 nan 32.500 nan 0.000 0.934 156 K HN 0.875 nan 8.250 nan 0.000 0.479 157 N N 0.092 118.830 118.700 0.062 0.000 2.741 157 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 157 N C 1.159 176.710 175.510 0.067 0.000 1.115 157 N CA 1.447 54.532 53.050 0.058 0.000 0.724 157 N CB -1.692 36.820 38.487 0.041 0.000 1.090 157 N HN 0.971 nan 8.380 nan 0.000 0.558 158 S N -1.488 114.270 115.700 0.098 0.000 2.428 158 S HA -0.029 4.440 4.470 -0.000 0.000 0.230 158 S C 0.621 175.278 174.600 0.094 0.000 1.014 158 S CA 0.390 58.659 58.200 0.116 0.000 0.957 158 S CB 0.222 63.526 63.200 0.173 0.000 0.784 158 S HN 0.362 nan 8.310 nan 0.000 0.499 159 E N 1.519 121.785 120.200 0.110 0.000 2.392 159 E HA 0.420 4.770 4.350 -0.000 0.000 0.259 159 E C -0.305 176.278 176.600 -0.028 0.000 1.108 159 E CA -0.351 56.065 56.400 0.026 0.000 0.916 159 E CB 0.237 30.015 29.700 0.131 0.000 0.989 159 E HN 0.301 nan 8.360 nan 0.000 0.432 160 L N 1.232 122.400 121.223 -0.093 0.000 2.559 160 L HA 0.088 4.427 4.340 -0.000 0.000 0.282 160 L C 0.800 177.664 176.870 -0.010 0.000 1.232 160 L CA 0.337 55.146 54.840 -0.053 0.000 0.885 160 L CB -0.335 41.686 42.059 -0.064 0.000 1.131 160 L HN 0.537 nan 8.230 nan 0.000 0.498 161 K N 2.878 123.276 120.400 -0.003 0.000 2.248 161 K HA 0.607 4.927 4.320 -0.000 0.000 0.281 161 K C 0.322 176.925 176.600 0.005 0.000 1.054 161 K CA 0.135 56.426 56.287 0.006 0.000 0.903 161 K CB 0.968 33.472 32.500 0.007 0.000 1.077 161 K HN 1.033 nan 8.250 nan 0.000 0.474 162 G N 0.818 109.623 108.800 0.009 0.000 3.067 162 G HA2 0.227 4.187 3.960 -0.000 0.000 0.686 162 G HA3 0.227 4.187 3.960 -0.000 0.000 0.686 162 G C 0.996 175.903 174.900 0.012 0.000 1.119 162 G CA 0.184 45.288 45.100 0.008 0.000 0.790 162 G HN 1.395 nan 8.290 nan 0.000 0.605 163 G N 0.646 109.454 108.800 0.013 0.000 2.440 163 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 163 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 163 G C 2.094 177.005 174.900 0.018 0.000 1.154 163 G CA 2.138 47.250 45.100 0.020 0.000 0.767 163 G HN 1.283 nan 8.290 nan 0.000 0.552 164 S N 0.809 116.515 115.700 0.010 0.000 2.382 164 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 164 S C 2.766 177.369 174.600 0.006 0.000 1.027 164 S CA 1.172 59.376 58.200 0.007 0.000 0.991 164 S CB -0.299 62.902 63.200 0.002 0.000 0.823 164 S HN 0.594 nan 8.310 nan 0.000 0.469 165 A N 1.493 124.315 122.820 0.003 0.000 1.898 165 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 165 A C 2.350 179.935 177.584 0.002 0.000 1.181 165 A CA 1.586 53.622 52.037 -0.002 0.000 0.620 165 A CB -1.073 17.923 19.000 -0.007 0.000 0.819 165 A HN 0.499 nan 8.150 nan 0.000 0.442 166 A N -0.006 122.822 122.820 0.012 0.000 1.883 166 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 166 A C 2.486 180.092 177.584 0.037 0.000 1.186 166 A CA 2.239 54.291 52.037 0.025 0.000 0.624 166 A CB -1.022 18.008 19.000 0.050 0.000 0.822 166 A HN 1.088 nan 8.150 nan 0.000 0.444 167 A N -0.494 122.348 122.820 0.035 0.000 2.014 167 A HA 0.272 4.592 4.320 -0.000 0.000 0.218 167 A C 2.422 180.021 177.584 0.025 0.000 1.163 167 A CA 1.704 53.763 52.037 0.037 0.000 0.652 167 A CB -0.821 18.197 19.000 0.031 0.000 0.808 167 A HN 1.006 nan 8.150 nan 0.000 0.449 168 A N 0.139 122.966 122.820 0.011 0.000 1.902 168 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 168 A C 2.238 179.817 177.584 -0.008 0.000 1.181 168 A CA 1.775 53.809 52.037 -0.004 0.000 0.623 168 A CB -0.457 18.536 19.000 -0.013 0.000 0.818 168 A HN 0.568 nan 8.150 nan 0.000 0.443 169 R N -0.267 120.240 120.500 0.012 0.000 2.090 169 R HA -0.114 4.226 4.340 -0.000 0.000 0.228 169 R C 2.319 178.696 176.300 0.127 0.000 1.110 169 R CA 2.101 58.228 56.100 0.046 0.000 0.973 169 R CB -0.595 29.749 30.300 0.073 0.000 0.869 169 R HN 0.637 nan 8.270 nan 0.000 0.440 170 T N -1.385 113.229 114.554 0.100 0.000 2.746 170 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 170 T C 1.734 176.494 174.700 0.100 0.000 1.039 170 T CA 1.446 63.614 62.100 0.114 0.000 1.142 170 T CB -0.334 68.582 68.868 0.081 0.000 0.866 170 T HN 0.473 nan 8.240 nan 0.000 0.444 171 E N 0.668 120.899 120.200 0.052 0.000 2.058 171 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 171 E C 2.193 178.791 176.600 -0.003 0.000 0.997 171 E CA 1.169 57.584 56.400 0.024 0.000 0.801 171 E CB -0.311 29.392 29.700 0.004 0.000 0.746 171 E HN 0.413 nan 8.360 nan 0.000 0.450 172 L N 0.128 121.314 121.223 -0.061 0.000 2.043 172 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 172 L C 1.933 178.662 176.870 -0.235 0.000 1.075 172 L CA 1.791 56.511 54.840 -0.200 0.000 0.752 172 L CB -0.463 41.383 42.059 -0.356 0.000 0.891 172 L HN 0.187 nan 8.230 nan 0.000 0.432 173 F N -0.384 119.573 119.950 0.012 0.000 2.780 173 F HA 0.303 4.830 4.527 -0.000 0.000 0.299 173 F C 1.924 177.740 175.800 0.026 0.000 1.146 173 F CA 0.670 58.684 58.000 0.023 0.000 1.428 173 F CB -0.060 38.955 39.000 0.024 0.000 1.115 173 F HN 0.247 nan 8.300 nan 0.000 0.583 174 G N -0.958 107.933 108.800 0.151 0.000 2.192 174 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.193 174 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.193 174 G C 0.653 175.601 174.900 0.080 0.000 0.999 174 G CA 0.214 45.375 45.100 0.101 0.000 0.659 174 G HN 0.345 nan 8.290 nan 0.000 0.503 175 S N -0.733 115.020 115.700 0.089 0.000 2.546 175 S HA 0.750 5.220 4.470 -0.000 0.000 0.265 175 S C 0.939 175.565 174.600 0.042 0.000 1.190 175 S CA -0.494 57.738 58.200 0.054 0.000 1.014 175 S CB 0.148 63.381 63.200 0.054 0.000 1.087 175 S HN 0.529 nan 8.310 nan 0.000 0.525 176 L N 2.336 123.580 121.223 0.035 0.000 2.453 176 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 176 L C 0.767 177.656 176.870 0.030 0.000 1.182 176 L CA -0.484 54.372 54.840 0.028 0.000 0.858 176 L CB 0.739 42.814 42.059 0.026 0.000 1.120 176 L HN 0.683 nan 8.230 nan 0.000 0.474 177 S N 1.902 117.614 115.700 0.019 0.000 2.669 177 S HA 0.193 4.663 4.470 -0.000 0.000 0.270 177 S C 0.887 175.495 174.600 0.013 0.000 1.225 177 S CA -0.709 57.500 58.200 0.015 0.000 0.991 177 S CB 1.553 64.757 63.200 0.007 0.000 0.987 177 S HN 0.719 nan 8.310 nan 0.000 0.552 178 K N 0.913 121.319 120.400 0.011 0.000 2.044 178 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 178 K C 1.656 178.258 176.600 0.003 0.000 1.049 178 K CA 1.861 58.153 56.287 0.008 0.000 0.927 178 K CB -0.411 32.092 32.500 0.005 0.000 0.713 178 K HN 0.611 nan 8.250 nan 0.000 0.443 179 N N 1.182 119.882 118.700 0.001 0.000 2.166 179 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 179 N C 1.217 176.725 175.510 -0.002 0.000 1.019 179 N CA 1.385 54.434 53.050 -0.002 0.000 0.856 179 N CB -0.306 38.180 38.487 -0.002 0.000 0.993 179 N HN 0.311 nan 8.380 nan 0.000 0.426 180 D N 0.974 121.374 120.400 0.000 0.000 2.117 180 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 180 D C 2.134 178.431 176.300 -0.005 0.000 0.987 180 D CA 0.550 54.549 54.000 -0.001 0.000 0.829 180 D CB -0.232 40.570 40.800 0.003 0.000 0.961 180 D HN 0.293 nan 8.370 nan 0.000 0.460 181 I N 0.411 120.979 120.570 -0.002 0.000 2.179 181 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 181 I C 2.362 178.469 176.117 -0.017 0.000 1.088 181 I CA 0.462 61.757 61.300 -0.008 0.000 1.357 181 I CB -0.152 37.850 38.000 0.003 0.000 1.051 181 I HN 0.000 nan 8.210 nan 0.000 0.409 182 L N 1.270 122.485 121.223 -0.012 0.000 2.043 182 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 182 L C 2.277 179.137 176.870 -0.017 0.000 1.075 182 L CA 2.324 57.155 54.840 -0.015 0.000 0.752 182 L CB -1.335 40.718 42.059 -0.011 0.000 0.891 182 L HN 0.222 nan 8.230 nan 0.000 0.432 183 G N -1.485 107.307 108.800 -0.014 0.000 2.433 183 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 183 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 183 G C 1.439 176.329 174.900 -0.018 0.000 1.186 183 G CA 0.772 45.864 45.100 -0.013 0.000 0.779 183 G HN 0.563 nan 8.290 nan 0.000 0.543 184 Q N -0.343 119.444 119.800 -0.022 0.000 2.096 184 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 184 Q C 2.658 178.636 176.000 -0.035 0.000 0.982 184 Q CA 0.982 56.767 55.803 -0.029 0.000 0.850 184 Q CB -0.188 28.528 28.738 -0.038 0.000 0.901 184 Q HN 0.406 nan 8.270 nan 0.000 0.422 185 I N 1.354 121.900 120.570 -0.040 0.000 2.202 185 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 185 I C 2.567 178.665 176.117 -0.032 0.000 1.091 185 I CA 1.614 62.887 61.300 -0.046 0.000 1.368 185 I CB -1.271 36.701 38.000 -0.047 0.000 1.058 185 I HN 0.417 nan 8.210 nan 0.000 0.410 186 Q N 0.880 120.665 119.800 -0.024 0.000 2.369 186 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 186 Q C 2.192 178.183 176.000 -0.015 0.000 0.963 186 Q CA 1.364 57.156 55.803 -0.018 0.000 0.894 186 Q CB -0.529 28.201 28.738 -0.015 0.000 0.965 186 Q HN 0.468 nan 8.270 nan 0.000 0.475 187 R N 1.034 121.525 120.500 -0.016 0.000 2.148 187 R HA 0.023 4.363 4.340 -0.000 0.000 0.227 187 R C 2.061 178.355 176.300 -0.011 0.000 1.103 187 R CA 1.551 57.644 56.100 -0.012 0.000 0.983 187 R CB -1.079 29.215 30.300 -0.012 0.000 0.874 187 R HN 0.242 nan 8.270 nan 0.000 0.451 188 V N 0.963 120.868 119.914 -0.014 0.000 2.492 188 V HA 0.057 4.177 4.120 -0.000 0.000 0.241 188 V C 0.414 176.501 176.094 -0.012 0.000 1.041 188 V CA 0.892 63.185 62.300 -0.012 0.000 1.057 188 V CB -0.115 31.698 31.823 -0.016 0.000 0.711 188 V HN 0.627 nan 8.190 nan 0.000 0.468 189 N N 0.268 118.958 118.700 -0.016 0.000 2.800 189 N HA 0.473 5.213 4.740 -0.000 0.000 0.240 189 N C 0.785 176.287 175.510 -0.013 0.000 1.096 189 N CA 0.321 53.362 53.050 -0.015 0.000 0.877 189 N CB 1.496 39.971 38.487 -0.019 0.000 1.138 189 N HN 0.281 nan 8.380 nan 0.000 0.509 190 A N 1.935 124.749 122.820 -0.010 0.000 2.125 190 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 190 A C 1.946 179.525 177.584 -0.009 0.000 1.156 190 A CA 0.975 53.006 52.037 -0.009 0.000 0.671 190 A CB -0.315 18.681 19.000 -0.007 0.000 0.794 190 A HN 0.742 nan 8.150 nan 0.000 0.459 191 N N 0.061 118.755 118.700 -0.009 0.000 2.512 191 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 191 N C 0.203 175.707 175.510 -0.010 0.000 1.073 191 N CA 0.445 53.490 53.050 -0.009 0.000 0.911 191 N CB -0.182 38.300 38.487 -0.008 0.000 0.964 191 N HN 0.329 nan 8.380 nan 0.000 0.447 192 I N 2.639 123.202 120.570 -0.012 0.000 2.337 192 I HA 0.043 4.213 4.170 -0.000 0.000 0.291 192 I C 1.085 177.195 176.117 -0.012 0.000 1.046 192 I CA 0.139 61.431 61.300 -0.014 0.000 1.324 192 I CB 0.857 38.846 38.000 -0.018 0.000 1.409 192 I HN 0.105 nan 8.210 nan 0.000 0.494 193 T N 0.701 115.249 114.554 -0.010 0.000 2.985 193 T HA 0.189 4.539 4.350 -0.000 0.000 0.254 193 T C 0.574 175.269 174.700 -0.009 0.000 1.021 193 T CA -0.072 62.023 62.100 -0.009 0.000 0.957 193 T CB 0.251 69.114 68.868 -0.007 0.000 1.047 193 T HN 0.609 nan 8.240 nan 0.000 0.511 194 S N 0.428 116.122 115.700 -0.010 0.000 2.587 194 S HA 0.684 5.154 4.470 -0.000 0.000 0.269 194 S C -1.898 172.696 174.600 -0.010 0.000 1.154 194 S CA -1.191 57.004 58.200 -0.009 0.000 0.824 194 S CB 1.075 64.270 63.200 -0.007 0.000 1.118 194 S HN 0.253 nan 8.310 nan 0.000 0.462 195 L N 1.980 123.197 121.223 -0.009 0.000 2.341 195 L HA 0.769 5.109 4.340 -0.000 0.000 0.278 195 L C -0.283 176.583 176.870 -0.008 0.000 1.005 195 L CA -1.210 53.624 54.840 -0.010 0.000 0.818 195 L CB 1.944 43.997 42.059 -0.010 0.000 1.259 195 L HN 0.770 nan 8.230 nan 0.000 0.418 196 V N 0.112 120.021 119.914 -0.008 0.000 2.472 196 V HA 0.358 4.478 4.120 -0.000 0.000 0.290 196 V C 0.231 176.321 176.094 -0.005 0.000 1.037 196 V CA -0.613 61.683 62.300 -0.006 0.000 0.908 196 V CB 1.434 33.253 31.823 -0.007 0.000 0.985 196 V HN 0.804 nan 8.190 nan 0.000 0.454 197 N N 2.692 121.390 118.700 -0.003 0.000 2.417 197 N HA 0.298 5.038 4.740 -0.000 0.000 0.272 197 N C 0.092 175.600 175.510 -0.003 0.000 1.304 197 N CA 0.457 53.506 53.050 -0.002 0.000 0.906 197 N CB 1.097 39.584 38.487 -0.001 0.000 1.135 197 N HN 0.947 nan 8.380 nan 0.000 0.483 213 V N 3.417 123.282 119.914 -0.081 0.000 2.495 213 V HA 0.849 4.969 4.120 -0.000 0.000 0.298 213 V C -0.236 175.736 176.094 -0.203 0.000 1.031 213 V CA -0.193 62.027 62.300 -0.133 0.000 0.871 213 V CB 1.621 33.393 31.823 -0.085 0.000 0.988 213 V HN 0.769 nan 8.190 nan 0.000 0.432 214 V N 2.198 121.883 119.914 -0.382 0.000 2.864 214 V HA 0.970 5.090 4.120 -0.000 0.000 0.314 214 V C -0.418 175.415 176.094 -0.435 0.000 1.073 214 V CA -0.485 61.570 62.300 -0.408 0.000 0.956 214 V CB 2.112 33.648 31.823 -0.479 0.000 1.023 214 V HN 0.862 nan 8.190 nan 0.000 0.435 215 S N 2.288 117.851 115.700 -0.229 0.000 2.538 215 S HA 0.867 5.337 4.470 -0.000 0.000 0.288 215 S C -1.192 173.394 174.600 -0.024 0.000 1.108 215 S CA -0.419 57.699 58.200 -0.136 0.000 0.971 215 S CB 1.695 64.845 63.200 -0.084 0.000 1.041 215 S HN 1.295 nan 8.310 nan 0.000 0.483 216 V N 2.705 122.647 119.914 0.047 0.000 2.709 216 V HA 0.932 5.052 4.120 -0.000 0.000 0.308 216 V C -0.067 176.167 176.094 0.233 0.000 1.062 216 V CA -0.597 61.834 62.300 0.218 0.000 0.901 216 V CB 1.501 33.596 31.823 0.454 0.000 1.003 216 V HN 1.167 nan 8.190 nan 0.000 0.425 217 A N 3.575 126.552 122.820 0.262 0.000 2.386 217 A HA 0.890 5.210 4.320 -0.000 0.000 0.311 217 A C -1.783 175.985 177.584 0.307 0.000 1.068 217 A CA -0.590 51.570 52.037 0.205 0.000 0.743 217 A CB 1.602 20.677 19.000 0.124 0.000 1.258 217 A HN 1.067 nan 8.150 nan 0.000 0.429 218 Y N 1.202 121.546 120.300 0.074 0.000 2.457 218 Y HA 0.652 5.202 4.550 -0.000 0.000 0.343 218 Y C -0.444 175.483 175.900 0.044 0.000 0.994 218 Y CA -0.287 57.865 58.100 0.086 0.000 1.031 218 Y CB 1.897 40.356 38.460 -0.001 0.000 1.246 218 Y HN 1.127 nan 8.280 nan 0.000 0.449 219 A N 5.994 128.436 122.820 -0.630 0.000 2.459 219 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 219 A C -2.592 174.638 177.584 -0.589 0.000 1.039 219 A CA -0.580 51.219 52.037 -0.396 0.000 0.698 219 A CB 1.466 20.444 19.000 -0.036 0.000 1.261 219 A HN 0.805 nan 8.150 nan 0.000 0.405 220 L N 2.138 123.135 121.223 -0.377 0.000 2.381 220 L HA 0.942 5.282 4.340 -0.000 0.000 0.274 220 L C 0.081 176.664 176.870 -0.479 0.000 0.988 220 L CA 0.587 55.256 54.840 -0.285 0.000 0.824 220 L CB 1.925 43.993 42.059 0.014 0.000 1.263 220 L HN 1.268 nan 8.230 nan 0.000 0.410 221 G N 4.234 112.576 108.800 -0.764 0.000 2.600 221 G HA2 0.452 4.412 3.960 -0.000 0.000 0.293 221 G HA3 0.452 4.412 3.960 -0.000 0.000 0.293 221 G C -1.666 173.075 174.900 -0.265 0.000 1.408 221 G CA -0.792 43.861 45.100 -0.745 0.000 0.782 221 G HN 0.564 nan 8.290 nan 0.000 0.482 222 I N 1.687 122.309 120.570 0.087 0.000 2.304 222 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 222 I C 0.913 177.273 176.117 0.406 0.000 1.018 222 I CA -0.540 60.895 61.300 0.224 0.000 1.260 222 I CB 1.416 39.525 38.000 0.182 0.000 1.390 222 I HN 0.595 nan 8.210 nan 0.000 0.475 223 A N 6.276 129.329 122.820 0.388 0.000 2.371 223 A HA 0.142 4.462 4.320 -0.000 0.000 0.257 223 A C 0.488 178.160 177.584 0.147 0.000 1.089 223 A CA -0.442 51.770 52.037 0.290 0.000 0.794 223 A CB 0.239 19.373 19.000 0.222 0.000 1.029 223 A HN 0.849 nan 8.150 nan 0.000 0.488 224 N N 0.458 119.204 118.700 0.076 0.000 2.217 224 N HA 0.053 4.793 4.740 -0.000 0.000 0.268 224 N C 1.219 176.758 175.510 0.049 0.000 1.290 224 N CA 1.826 54.907 53.050 0.053 0.000 0.831 224 N CB 0.121 38.617 38.487 0.014 0.000 1.057 224 N HN 1.362 nan 8.380 nan 0.000 0.481 225 G N 2.295 111.124 108.800 0.049 0.000 2.217 225 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 225 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 225 G C 0.068 174.987 174.900 0.033 0.000 0.990 225 G CA -0.033 45.088 45.100 0.034 0.000 0.627 225 G HN 0.668 nan 8.290 nan 0.000 0.522 226 Q N 1.217 121.047 119.800 0.050 0.000 2.394 226 Q HA 0.488 4.828 4.340 -0.000 0.000 0.248 226 Q C 0.671 176.680 176.000 0.015 0.000 0.992 226 Q CA 0.788 56.614 55.803 0.039 0.000 0.888 226 Q CB 0.828 29.607 28.738 0.069 0.000 1.257 226 Q HN 0.556 nan 8.270 nan 0.000 0.462 227 T N -1.584 112.960 114.554 -0.017 0.000 2.925 227 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 227 T C -0.129 174.519 174.700 -0.087 0.000 1.021 227 T CA -0.783 61.286 62.100 -0.053 0.000 1.042 227 T CB 0.763 69.591 68.868 -0.066 0.000 1.037 227 T HN 0.389 nan 8.240 nan 0.000 0.481 228 I N 1.607 122.106 120.570 -0.118 0.000 2.378 228 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 228 I C -0.113 175.899 176.117 -0.175 0.000 0.992 228 I CA -0.657 60.552 61.300 -0.151 0.000 1.154 228 I CB 1.695 39.607 38.000 -0.148 0.000 1.315 228 I HN 0.707 nan 8.210 nan 0.000 0.448 229 E N 5.938 126.016 120.200 -0.202 0.000 2.186 229 E HA 0.580 4.930 4.350 -0.000 0.000 0.255 229 E C -0.840 175.580 176.600 -0.300 0.000 0.881 229 E CA -0.678 55.594 56.400 -0.214 0.000 0.752 229 E CB 1.919 31.511 29.700 -0.180 0.000 1.176 229 E HN 0.649 nan 8.360 nan 0.000 0.421 230 A N 2.892 125.479 122.820 -0.389 0.000 2.274 230 A HA 0.495 4.814 4.320 -0.000 0.000 0.309 230 A C -0.133 177.131 177.584 -0.532 0.000 1.226 230 A CA -0.394 51.257 52.037 -0.642 0.000 0.853 230 A CB 0.785 19.148 19.000 -1.062 0.000 1.146 230 A HN 0.446 nan 8.150 nan 0.000 0.518 231 T N 3.199 117.427 114.554 -0.543 0.000 2.791 231 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 231 T C -0.703 173.734 174.700 -0.439 0.000 0.999 231 T CA 0.102 61.994 62.100 -0.346 0.000 0.952 231 T CB -0.010 68.737 68.868 -0.202 0.000 0.938 231 T HN 0.362 nan 8.240 nan 0.000 0.444 232 F N 3.205 123.073 119.950 -0.136 0.000 2.394 232 F HA 0.280 4.807 4.527 -0.000 0.000 0.340 232 F C 1.718 177.483 175.800 -0.059 0.000 1.105 232 F CA -1.054 56.887 58.000 -0.099 0.000 1.124 232 F CB 0.858 39.802 39.000 -0.094 0.000 1.145 232 F HN 0.516 nan 8.300 nan 0.000 0.505 233 N N 0.565 119.333 118.700 0.112 0.000 2.461 233 N HA 0.134 4.874 4.740 -0.000 0.000 0.188 233 N C -0.096 175.456 175.510 0.070 0.000 1.134 233 N CA 0.587 53.673 53.050 0.061 0.000 0.878 233 N CB -0.137 38.372 38.487 0.036 0.000 0.972 233 N HN 0.700 nan 8.380 nan 0.000 0.456 234 Q N -0.556 119.305 119.800 0.101 0.000 2.435 234 Q HA 0.787 5.127 4.340 -0.000 0.000 0.282 234 Q C -0.989 175.042 176.000 0.052 0.000 1.020 234 Q CA -0.621 55.220 55.803 0.062 0.000 0.820 234 Q CB 0.635 nan 28.738 nan 0.000 1.436 234 Q HN 0.519 nan 8.270 nan 0.000 0.395 235 A N -0.124 122.702 122.820 0.010 0.000 2.531 235 A HA 0.705 5.025 4.320 -0.000 0.000 0.236 235 A C 0.543 178.077 177.584 -0.083 0.000 1.062 235 A CA 0.933 52.948 52.037 -0.036 0.000 0.760 235 A CB -0.608 18.373 19.000 -0.032 0.000 0.995 235 A HN 2.387 nan 8.150 nan 0.000 0.501 236 V N 0.893 120.693 119.914 -0.190 0.000 3.114 236 V HA 0.819 4.939 4.120 -0.000 0.000 0.308 236 V C 0.217 176.172 176.094 -0.232 0.000 1.168 236 V CA -0.250 61.907 62.300 -0.239 0.000 1.015 236 V CB 1.866 33.430 31.823 -0.432 0.000 1.050 236 V HN 1.508 nan 8.190 nan 0.000 0.433 241 Q N 3.142 123.011 119.800 0.115 0.000 2.296 241 Q HA 0.707 5.047 4.340 -0.000 0.000 0.257 241 Q C -0.107 175.989 176.000 0.161 0.000 0.942 241 Q CA -0.875 54.979 55.803 0.085 0.000 0.939 241 Q CB 0.604 29.342 28.738 -0.000 0.000 1.198 241 Q HN 1.320 nan 8.270 nan 0.000 0.429 242 W N 0.435 121.809 121.300 0.124 0.000 2.578 242 W HA 0.845 5.505 4.660 -0.000 0.000 0.346 242 W C -1.036 175.536 176.519 0.087 0.000 1.075 242 W CA -1.255 56.171 57.345 0.135 0.000 1.233 242 W CB 1.051 30.661 29.460 0.250 0.000 1.358 242 W HN 0.512 nan 8.180 nan 0.000 0.574 243 S N 1.079 116.948 115.700 0.282 0.000 2.575 243 S HA 0.652 5.122 4.470 -0.000 0.000 0.278 243 S C -0.989 173.759 174.600 0.247 0.000 1.139 243 S CA -0.609 57.665 58.200 0.123 0.000 0.954 243 S CB 1.626 64.816 63.200 -0.016 0.000 1.054 243 S HN 0.704 nan 8.310 nan 0.000 0.483 244 A N 4.063 127.063 122.820 0.300 0.000 2.586 244 A HA 0.688 5.008 4.320 -0.000 0.000 0.320 244 A C -2.940 174.798 177.584 0.257 0.000 1.281 244 A CA -1.550 50.673 52.037 0.310 0.000 0.775 244 A CB -0.021 19.189 19.000 0.351 0.000 1.122 244 A HN 0.480 nan 8.150 nan 0.000 0.470 245 P HA 0.261 nan 4.420 nan 0.000 0.268 245 P C -0.638 176.784 177.300 0.203 0.000 1.205 245 P CA -0.064 63.148 63.100 0.185 0.000 0.771 245 P CB 0.653 32.457 31.700 0.174 0.000 0.858 246 L N 4.023 125.346 121.223 0.167 0.000 2.298 246 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 246 L C -0.744 176.193 176.870 0.111 0.000 1.013 246 L CA -0.221 54.703 54.840 0.140 0.000 0.824 246 L CB 0.472 42.604 42.059 0.122 0.000 1.221 246 L HN 0.197 nan 8.230 nan 0.000 0.418 247 N N 4.635 123.395 118.700 0.101 0.000 2.437 247 N HA 0.387 5.127 4.740 -0.000 0.000 0.259 247 N C -1.090 174.437 175.510 0.029 0.000 0.983 247 N CA -0.296 52.788 53.050 0.058 0.000 0.937 247 N CB 2.251 40.760 38.487 0.037 0.000 1.122 247 N HN 0.361 nan 8.380 nan 0.000 0.499 248 V N 1.216 121.114 119.914 -0.026 0.000 2.394 248 V HA 0.637 4.757 4.120 -0.000 0.000 0.282 248 V C 0.232 176.174 176.094 -0.254 0.000 1.031 248 V CA -0.924 61.262 62.300 -0.190 0.000 0.881 248 V CB 1.204 32.931 31.823 -0.159 0.000 0.982 248 V HN 0.704 nan 8.190 nan 0.000 0.451 249 A N 5.951 128.549 122.820 -0.370 0.000 2.304 249 A HA 0.817 5.137 4.320 -0.000 0.000 0.314 249 A C -0.769 176.527 177.584 -0.480 0.000 1.187 249 A CA -0.445 51.387 52.037 -0.340 0.000 0.810 249 A CB 0.733 19.573 19.000 -0.267 0.000 1.183 249 A HN 0.904 nan 8.150 nan 0.000 0.487 250 I N 2.595 122.865 120.570 -0.501 0.000 2.362 250 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 250 I C -0.664 175.070 176.117 -0.639 0.000 0.994 250 I CA 0.108 60.978 61.300 -0.717 0.000 1.158 250 I CB 1.675 39.095 38.000 -0.967 0.000 1.315 250 I HN 0.538 nan 8.210 nan 0.000 0.451 251 T N 6.796 120.953 114.554 -0.661 0.000 2.786 251 T HA 0.440 4.789 4.350 -0.000 0.000 0.283 251 T C -1.050 173.231 174.700 -0.697 0.000 0.992 251 T CA -0.135 61.617 62.100 -0.580 0.000 0.954 251 T CB 0.510 69.067 68.868 -0.520 0.000 0.934 251 T HN 0.279 nan 8.240 nan 0.000 0.440 252 Y N 2.251 122.275 120.300 -0.460 0.000 2.328 252 Y HA 0.479 5.029 4.550 -0.000 0.000 0.337 252 Y C 0.165 175.800 175.900 -0.441 0.000 1.008 252 Y CA -0.903 56.985 58.100 -0.354 0.000 1.129 252 Y CB 0.612 38.928 38.460 -0.239 0.000 1.185 252 Y HN 0.597 nan 8.280 nan 0.000 0.476 253 Y N 0.000 120.228 120.300 -0.120 0.000 2.660 253 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 253 Y CA 0.000 58.028 58.100 -0.120 0.000 1.940 253 Y CB 0.000 38.338 38.460 -0.203 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758