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 2gzl_1_A DATA FIRST_RESID -1 DATA SEQUENCE LEMRIGHGFD VHAFGGEGPI IIGGVRIPYE KGLLAHSDGD VALHALTDAL DATA SEQUENCE LGAAALGDIG KLFPDTDPAF KGADSRELLR EAWRRIQAKG YTLGNVDVTI DATA SEQUENCE IAQAPKMLPH IPQMRVFIAE DLGCHMDDVN VKATTTEKLG FTGRGEGIAC DATA SEQUENCE EAVALLIKA 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 -1 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.890 176.870 0.033 0.000 1.165 -1 L CA 0.000 54.855 54.840 0.025 0.000 0.813 -1 L CB 0.000 42.076 42.059 0.028 0.000 0.961 0 E N 5.892 126.122 120.200 0.050 0.000 2.347 0 E HA 0.481 4.836 4.350 0.009 0.000 0.285 0 E C -1.974 174.682 176.600 0.092 0.000 0.925 0 E CA -0.739 55.699 56.400 0.063 0.000 0.779 0 E CB 1.962 31.700 29.700 0.062 0.000 1.233 0 E HN 0.626 nan 8.360 nan 0.000 0.414 1 M N 3.132 122.781 119.600 0.081 0.000 2.508 1 M HA 0.549 5.035 4.480 0.009 0.000 0.327 1 M C -0.278 176.070 176.300 0.080 0.000 1.160 1 M CA -0.663 54.689 55.300 0.087 0.000 0.980 1 M CB 2.087 34.726 32.600 0.065 0.000 1.693 1 M HN 0.366 nan 8.290 nan 0.000 0.452 2 R N 1.681 122.224 120.500 0.072 0.000 2.628 2 R HA 0.653 4.999 4.340 0.009 0.000 0.288 2 R C -1.309 174.997 176.300 0.010 0.000 0.980 2 R CA -0.728 55.392 56.100 0.034 0.000 0.891 2 R CB 2.971 33.275 30.300 0.006 0.000 1.188 2 R HN 0.701 nan 8.270 nan 0.000 0.450 3 I N 1.071 121.648 120.570 0.012 0.000 2.498 3 I HA 0.634 4.810 4.170 0.009 0.000 0.301 3 I C -0.299 175.830 176.117 0.019 0.000 0.984 3 I CA -0.147 61.166 61.300 0.020 0.000 1.204 3 I CB 1.622 39.640 38.000 0.030 0.000 1.362 3 I HN 0.763 nan 8.210 nan 0.000 0.471 4 G N 4.953 113.774 108.800 0.036 0.000 2.659 4 G HA2 0.389 4.355 3.960 0.009 0.000 0.296 4 G HA3 0.389 4.355 3.960 0.009 0.000 0.296 4 G C -2.059 172.907 174.900 0.110 0.000 1.369 4 G CA -0.307 44.826 45.100 0.055 0.000 0.937 4 G HN 0.700 nan 8.290 nan 0.000 0.485 5 H N -0.223 118.861 119.070 0.023 0.000 2.771 5 H HA 0.711 5.272 4.556 0.009 0.000 0.361 5 H C -0.795 174.570 175.328 0.063 0.000 1.108 5 H CA -0.283 55.789 56.048 0.041 0.000 1.201 5 H CB 2.062 31.845 29.762 0.035 0.000 1.681 5 H HN 0.888 nan 8.280 nan 0.000 0.534 6 G N 2.803 111.246 108.800 -0.595 0.000 2.563 6 G HA2 0.503 4.469 3.960 0.009 0.000 0.302 6 G HA3 0.503 4.469 3.960 0.009 0.000 0.302 6 G C -2.249 172.460 174.900 -0.318 0.000 1.301 6 G CA -0.624 44.289 45.100 -0.311 0.000 0.965 6 G HN 0.404 nan 8.290 nan 0.000 0.480 7 F N 1.043 120.879 119.950 -0.190 0.000 2.615 7 F HA 0.639 5.171 4.527 0.008 0.000 0.312 7 F C -1.802 173.989 175.800 -0.014 0.000 1.119 7 F CA -0.772 57.184 58.000 -0.073 0.000 0.979 7 F CB 2.639 41.671 39.000 0.053 0.000 1.266 7 F HN 0.511 nan 8.300 nan 0.000 0.444 8 D N 3.250 123.190 120.400 -0.766 0.000 2.602 8 D HA 0.740 5.385 4.640 0.009 0.000 0.236 8 D C -1.825 174.069 176.300 -0.677 0.000 1.209 8 D CA -0.194 53.488 54.000 -0.530 0.000 0.831 8 D CB 2.935 43.627 40.800 -0.180 0.000 1.478 8 D HN 0.374 nan 8.370 nan 0.000 0.438 9 V N 2.760 122.386 119.914 -0.480 0.000 2.808 9 V HA 0.467 4.593 4.120 0.009 0.000 0.308 9 V C -0.945 174.831 176.094 -0.530 0.000 1.099 9 V CA -0.695 61.384 62.300 -0.368 0.000 0.920 9 V CB 2.247 33.924 31.823 -0.245 0.000 1.014 9 V HN 0.602 nan 8.190 nan 0.000 0.425 10 H N 1.848 120.807 119.070 -0.185 0.000 2.768 10 H HA 0.730 5.291 4.556 0.009 0.000 0.371 10 H C -0.110 175.067 175.328 -0.252 0.000 1.151 10 H CA -0.361 55.573 56.048 -0.189 0.000 1.165 10 H CB 2.436 32.092 29.762 -0.176 0.000 1.722 10 H HN 0.804 nan 8.280 nan 0.000 0.543 11 A N 2.447 125.222 122.820 -0.074 0.000 2.327 11 A HA 0.431 4.756 4.320 0.009 0.000 0.283 11 A C -0.562 176.976 177.584 -0.076 0.000 1.127 11 A CA -0.400 51.580 52.037 -0.096 0.000 0.810 11 A CB -0.030 18.950 19.000 -0.033 0.000 1.066 11 A HN 0.405 nan 8.150 nan 0.000 0.492 12 F N 0.945 120.956 119.950 0.102 0.000 2.506 12 F HA 0.492 5.023 4.527 0.007 0.000 0.351 12 F C 1.237 177.081 175.800 0.074 0.000 1.136 12 F CA 1.047 59.110 58.000 0.105 0.000 1.298 12 F CB 1.046 40.132 39.000 0.144 0.000 1.145 12 F HN 0.783 nan 8.300 nan 0.000 0.593 13 G N 0.374 109.348 108.800 0.291 0.000 2.473 13 G HA2 0.535 4.500 3.960 0.009 0.000 0.298 13 G HA3 0.535 4.500 3.960 0.009 0.000 0.298 13 G C -0.380 174.590 174.900 0.117 0.000 1.575 13 G CA 0.060 45.254 45.100 0.157 0.000 0.846 13 G HN 1.138 nan 8.290 nan 0.000 0.585 14 G N 0.708 109.552 108.800 0.073 0.000 2.581 14 G HA2 0.104 4.070 3.960 0.009 0.000 0.291 14 G HA3 0.104 4.070 3.960 0.009 0.000 0.291 14 G C 0.188 175.111 174.900 0.038 0.000 1.277 14 G CA 1.029 46.156 45.100 0.046 0.000 0.959 14 G HN 1.700 nan 8.290 nan 0.000 0.554 15 E N -0.131 120.085 120.200 0.026 0.000 2.359 15 E HA 0.616 4.972 4.350 0.009 0.000 0.266 15 E C 0.611 177.227 176.600 0.026 0.000 0.920 15 E CA -0.581 55.820 56.400 0.001 0.000 0.788 15 E CB 1.322 31.011 29.700 -0.020 0.000 1.279 15 E HN 1.088 nan 8.360 nan 0.000 0.438 16 G N 0.971 109.781 108.800 0.017 0.000 2.631 16 G HA2 0.342 4.307 3.960 0.009 0.000 0.271 16 G HA3 0.342 4.307 3.960 0.009 0.000 0.271 16 G C -1.959 172.962 174.900 0.036 0.000 1.302 16 G CA -0.674 44.462 45.100 0.060 0.000 1.002 16 G HN 0.478 nan 8.290 nan 0.000 0.519 17 P HA 0.369 nan 4.420 nan 0.000 0.293 17 P C -0.020 177.322 177.300 0.070 0.000 1.304 17 P CA -0.434 62.703 63.100 0.062 0.000 0.767 17 P CB 0.973 32.690 31.700 0.028 0.000 1.247 18 I N -2.583 118.032 120.570 0.074 0.000 2.793 18 I HA 0.536 4.712 4.170 0.009 0.000 0.313 18 I C -0.377 175.718 176.117 -0.037 0.000 0.998 18 I CA -1.236 60.084 61.300 0.034 0.000 1.140 18 I CB 1.375 39.419 38.000 0.073 0.000 1.327 18 I HN 0.003 nan 8.210 nan 0.000 0.491 19 I N 5.042 125.568 120.570 -0.073 0.000 2.389 19 I HA 0.466 4.641 4.170 0.009 0.000 0.288 19 I C -0.610 175.435 176.117 -0.120 0.000 0.999 19 I CA -0.427 60.816 61.300 -0.095 0.000 1.129 19 I CB 1.386 39.322 38.000 -0.106 0.000 1.288 19 I HN 0.446 nan 8.210 nan 0.000 0.444 20 I N 4.203 124.714 120.570 -0.097 0.000 2.478 20 I HA 0.345 4.521 4.170 0.009 0.000 0.287 20 I C 0.954 177.048 176.117 -0.038 0.000 1.042 20 I CA -0.388 60.857 61.300 -0.092 0.000 1.067 20 I CB 1.391 39.338 38.000 -0.087 0.000 1.233 20 I HN 0.863 nan 8.210 nan 0.000 0.431 21 G N 4.476 113.253 108.800 -0.039 0.000 2.249 21 G HA2 -0.112 3.854 3.960 0.009 0.000 0.273 21 G HA3 -0.112 3.854 3.960 0.009 0.000 0.273 21 G C 1.065 176.037 174.900 0.120 0.000 1.036 21 G CA 0.800 45.915 45.100 0.026 0.000 0.824 21 G HN 1.721 nan 8.290 nan 0.000 0.504 22 G N -3.165 105.642 108.800 0.011 0.000 2.234 22 G HA2 -0.090 3.876 3.960 0.009 0.000 0.260 22 G HA3 -0.090 3.876 3.960 0.009 0.000 0.260 22 G C 0.496 175.441 174.900 0.075 0.000 0.987 22 G CA 0.604 45.652 45.100 -0.086 0.000 0.625 22 G HN 1.683 nan 8.290 nan 0.000 0.532 23 V N 1.598 121.627 119.914 0.192 0.000 2.465 23 V HA 0.467 4.593 4.120 0.009 0.000 0.279 23 V C 1.057 177.152 176.094 0.002 0.000 1.045 23 V CA -0.658 61.751 62.300 0.182 0.000 0.938 23 V CB 1.574 33.469 31.823 0.121 0.000 0.986 23 V HN 0.416 nan 8.190 nan 0.000 0.467 24 R N 5.035 125.540 120.500 0.008 0.000 2.288 24 R HA 0.417 4.763 4.340 0.009 0.000 0.330 24 R C -0.926 175.305 176.300 -0.115 0.000 1.069 24 R CA -0.122 55.953 56.100 -0.041 0.000 0.941 24 R CB 0.111 30.409 30.300 -0.004 0.000 0.998 24 R HN 0.674 nan 8.270 nan 0.000 0.452 25 I N 7.797 128.268 120.570 -0.164 0.000 2.362 25 I HA 0.325 4.501 4.170 0.009 0.000 0.289 25 I C -1.913 174.171 176.117 -0.055 0.000 0.994 25 I CA -2.676 58.464 61.300 -0.266 0.000 1.158 25 I CB 2.036 39.794 38.000 -0.404 0.000 1.315 25 I HN 0.473 nan 8.210 nan 0.000 0.451 26 P HA 0.101 nan 4.420 nan 0.000 0.271 26 P C -1.409 175.999 177.300 0.180 0.000 1.216 26 P CA 0.265 63.413 63.100 0.080 0.000 0.771 26 P CB 0.766 32.513 31.700 0.078 0.000 0.864 27 Y N 0.690 120.977 120.300 -0.022 0.000 2.620 27 Y HA 0.111 4.666 4.550 0.008 0.000 0.331 27 Y C 0.876 176.740 175.900 -0.059 0.000 1.173 27 Y CA -0.711 57.363 58.100 -0.043 0.000 1.076 27 Y CB 1.171 39.606 38.460 -0.042 0.000 1.336 27 Y HN 0.259 nan 8.280 nan 0.000 0.459 28 E N 1.639 121.399 120.200 -0.734 0.000 2.153 28 E HA -0.056 4.299 4.350 0.009 0.000 0.194 28 E C -0.471 175.882 176.600 -0.412 0.000 0.988 28 E CA 1.354 57.435 56.400 -0.533 0.000 0.811 28 E CB 0.092 29.449 29.700 -0.572 0.000 0.746 28 E HN 0.382 nan 8.360 nan 0.000 0.466 29 K N -0.195 119.893 120.400 -0.520 0.000 2.221 29 K HA 0.601 4.926 4.320 0.009 0.000 0.243 29 K C 0.178 176.874 176.600 0.160 0.000 0.968 29 K CA -0.654 55.547 56.287 -0.143 0.000 0.846 29 K CB 1.987 34.366 32.500 -0.201 0.000 1.141 29 K HN 0.036 nan 8.250 nan 0.000 0.434 30 G N 0.649 109.570 108.800 0.202 0.000 2.613 30 G HA2 0.574 4.539 3.960 0.009 0.000 0.303 30 G HA3 0.574 4.539 3.960 0.009 0.000 0.303 30 G C -0.971 174.115 174.900 0.309 0.000 1.312 30 G CA -0.919 44.318 45.100 0.228 0.000 1.036 30 G HN 0.342 nan 8.290 nan 0.000 0.513 31 L N 0.522 121.837 121.223 0.153 0.000 2.287 31 L HA 0.366 4.711 4.340 0.009 0.000 0.287 31 L C -0.049 176.829 176.870 0.014 0.000 1.022 31 L CA -0.563 54.309 54.840 0.052 0.000 0.814 31 L CB 1.670 43.679 42.059 -0.084 0.000 1.217 31 L HN 0.228 nan 8.230 nan 0.000 0.420 32 L N 4.153 125.405 121.223 0.048 0.000 2.462 32 L HA 0.508 4.853 4.340 0.009 0.000 0.272 32 L C 0.338 177.250 176.870 0.070 0.000 1.166 32 L CA 0.223 55.099 54.840 0.061 0.000 0.880 32 L CB 0.671 42.775 42.059 0.076 0.000 1.142 32 L HN 0.839 nan 8.230 nan 0.000 0.473 33 A N 1.767 124.625 122.820 0.063 0.000 2.522 33 A HA 0.201 4.526 4.320 0.009 0.000 0.291 33 A C 0.275 177.952 177.584 0.154 0.000 1.039 33 A CA -0.612 51.489 52.037 0.108 0.000 0.643 33 A CB 0.418 19.413 19.000 -0.009 0.000 1.310 33 A HN 0.790 nan 8.150 nan 0.000 0.436 34 H N 0.186 119.290 119.070 0.057 0.000 2.387 34 H HA -0.092 4.470 4.556 0.009 0.000 0.299 34 H C 1.605 176.951 175.328 0.030 0.000 1.099 34 H CA 1.845 57.925 56.048 0.053 0.000 1.315 34 H CB 0.320 30.122 29.762 0.068 0.000 1.380 34 H HN 0.790 nan 8.280 nan 0.000 0.513 35 S N -0.548 115.215 115.700 0.105 0.000 2.590 35 S HA 0.021 4.496 4.470 0.009 0.000 0.282 35 S C 1.035 175.606 174.600 -0.047 0.000 1.136 35 S CA -0.546 57.665 58.200 0.019 0.000 1.030 35 S CB 0.678 63.951 63.200 0.122 0.000 1.195 35 S HN 0.078 nan 8.310 nan 0.000 0.506 36 D N 1.216 121.573 120.400 -0.072 0.000 2.242 36 D HA -0.045 4.600 4.640 0.009 0.000 0.190 36 D C 1.575 177.752 176.300 -0.205 0.000 1.012 36 D CA 2.615 56.537 54.000 -0.130 0.000 0.875 36 D CB -1.096 39.611 40.800 -0.155 0.000 0.922 36 D HN 1.100 nan 8.370 nan 0.000 0.448 37 G N 0.143 108.748 108.800 -0.325 0.000 2.143 37 G HA2 -0.278 3.688 3.960 0.009 0.000 0.249 37 G HA3 -0.278 3.688 3.960 0.009 0.000 0.249 37 G C -0.046 174.432 174.900 -0.703 0.000 0.981 37 G CA 0.326 45.013 45.100 -0.689 0.000 0.665 37 G HN 0.385 nan 8.290 nan 0.000 0.528 38 D N 1.026 121.046 120.400 -0.633 0.000 2.357 38 D HA 0.281 4.927 4.640 0.009 0.000 0.265 38 D C 2.030 177.870 176.300 -0.767 0.000 1.334 38 D CA 0.607 54.268 54.000 -0.565 0.000 0.984 38 D CB 0.804 41.369 40.800 -0.392 0.000 1.077 38 D HN 0.587 nan 8.370 nan 0.000 0.514 39 V N 2.471 122.151 119.914 -0.390 0.000 2.871 39 V HA -0.013 4.112 4.120 0.009 0.000 0.256 39 V C 2.025 178.021 176.094 -0.164 0.000 1.082 39 V CA 1.218 63.407 62.300 -0.184 0.000 1.105 39 V CB -0.436 31.358 31.823 -0.048 0.000 0.713 39 V HN 0.414 nan 8.190 nan 0.000 0.473 40 A N 0.808 123.531 122.820 -0.162 0.000 1.898 40 A HA 0.096 4.421 4.320 0.009 0.000 0.216 40 A C 2.225 179.763 177.584 -0.077 0.000 1.181 40 A CA 1.906 53.881 52.037 -0.104 0.000 0.620 40 A CB -0.526 18.425 19.000 -0.081 0.000 0.819 40 A HN 0.535 nan 8.150 nan 0.000 0.442 41 L N -1.574 119.593 121.223 -0.095 0.000 2.270 41 L HA -0.069 4.277 4.340 0.009 0.000 0.210 41 L C 2.406 179.328 176.870 0.087 0.000 1.104 41 L CA 0.838 55.663 54.840 -0.024 0.000 0.804 41 L CB -0.697 41.340 42.059 -0.037 0.000 0.937 41 L HN 0.563 nan 8.230 nan 0.000 0.450 42 H N -0.300 118.741 119.070 -0.048 0.000 2.326 42 H HA -0.102 4.459 4.556 0.009 0.000 0.301 42 H C 2.371 177.672 175.328 -0.045 0.000 1.081 42 H CA 0.821 56.849 56.048 -0.032 0.000 1.334 42 H CB 0.187 29.952 29.762 0.005 0.000 1.385 42 H HN 0.366 nan 8.280 nan 0.000 0.504 43 A N 1.261 124.113 122.820 0.053 0.000 1.902 43 A HA -0.158 4.168 4.320 0.009 0.000 0.217 43 A C 2.316 179.880 177.584 -0.034 0.000 1.181 43 A CA 1.305 53.324 52.037 -0.031 0.000 0.623 43 A CB -0.611 18.333 19.000 -0.093 0.000 0.818 43 A HN 0.303 nan 8.150 nan 0.000 0.443 44 L N -0.244 120.966 121.223 -0.023 0.000 2.017 44 L HA -0.103 4.242 4.340 0.009 0.000 0.208 44 L C 2.441 179.306 176.870 -0.008 0.000 1.073 44 L CA 2.834 57.656 54.840 -0.029 0.000 0.745 44 L CB -1.118 40.919 42.059 -0.037 0.000 0.894 44 L HN 0.363 nan 8.230 nan 0.000 0.432 45 T N -0.439 114.126 114.554 0.019 0.000 2.684 45 T HA -0.183 4.173 4.350 0.009 0.000 0.267 45 T C 1.522 176.246 174.700 0.041 0.000 1.036 45 T CA 1.637 63.761 62.100 0.040 0.000 1.148 45 T CB -0.410 68.487 68.868 0.048 0.000 0.863 45 T HN 0.372 nan 8.240 nan 0.000 0.436 46 D N 1.073 121.490 120.400 0.028 0.000 2.149 46 D HA -0.010 4.636 4.640 0.009 0.000 0.198 46 D C 2.287 178.597 176.300 0.016 0.000 0.990 46 D CA 1.143 55.158 54.000 0.025 0.000 0.839 46 D CB -0.431 40.383 40.800 0.024 0.000 0.948 46 D HN 0.408 nan 8.370 nan 0.000 0.460 47 A N 0.266 123.081 122.820 -0.008 0.000 1.898 47 A HA -0.106 4.219 4.320 0.009 0.000 0.216 47 A C 2.360 179.951 177.584 0.011 0.000 1.181 47 A CA 0.877 52.909 52.037 -0.009 0.000 0.620 47 A CB -0.689 18.289 19.000 -0.037 0.000 0.819 47 A HN 0.212 nan 8.150 nan 0.000 0.442 48 L N -0.653 120.584 121.223 0.023 0.000 2.027 48 L HA -0.150 4.196 4.340 0.009 0.000 0.206 48 L C 2.548 179.446 176.870 0.046 0.000 1.074 48 L CA 1.029 55.904 54.840 0.057 0.000 0.745 48 L CB -0.530 41.598 42.059 0.115 0.000 0.898 48 L HN 0.353 nan 8.230 nan 0.000 0.433 49 L N -0.553 120.701 121.223 0.051 0.000 2.046 49 L HA -0.136 4.209 4.340 0.009 0.000 0.208 49 L C 2.660 179.532 176.870 0.003 0.000 1.077 49 L CA 1.379 56.239 54.840 0.035 0.000 0.747 49 L CB -1.183 40.906 42.059 0.050 0.000 0.896 49 L HN 0.338 nan 8.230 nan 0.000 0.432 50 G N -0.466 108.342 108.800 0.012 0.000 2.422 50 G HA2 -0.211 3.754 3.960 0.009 0.000 0.218 50 G HA3 -0.211 3.754 3.960 0.009 0.000 0.218 50 G C 1.758 176.647 174.900 -0.019 0.000 1.146 50 G CA 0.738 45.845 45.100 0.012 0.000 0.769 50 G HN 0.461 nan 8.290 nan 0.000 0.547 51 A N 0.731 123.524 122.820 -0.045 0.000 1.969 51 A HA 0.405 4.731 4.320 0.009 0.000 0.218 51 A C 2.498 179.933 177.584 -0.248 0.000 1.169 51 A CA 1.950 53.924 52.037 -0.105 0.000 0.635 51 A CB -0.320 18.623 19.000 -0.095 0.000 0.810 51 A HN 0.759 nan 8.150 nan 0.000 0.445 52 A N -1.939 120.717 122.820 -0.273 0.000 2.308 52 A HA 0.563 4.888 4.320 0.009 0.000 0.217 52 A C 1.159 178.692 177.584 -0.085 0.000 1.216 52 A CA 0.964 52.770 52.037 -0.385 0.000 0.864 52 A CB -0.746 18.052 19.000 -0.337 0.000 0.902 52 A HN 2.018 nan 8.150 nan 0.000 0.499 53 A N -1.050 121.741 122.820 -0.047 0.000 2.632 53 A HA -0.107 4.218 4.320 0.009 0.000 0.294 53 A C 0.356 177.948 177.584 0.014 0.000 1.447 53 A CA 1.001 53.039 52.037 0.002 0.000 0.728 53 A CB -2.108 16.906 19.000 0.024 0.000 1.102 53 A HN 0.787 nan 8.150 nan 0.000 0.422 54 L N -1.148 120.080 121.223 0.009 0.000 3.386 54 L HA 0.308 4.653 4.340 0.009 0.000 0.307 54 L C 1.511 178.384 176.870 0.006 0.000 1.235 54 L CA 0.602 55.448 54.840 0.010 0.000 1.056 54 L CB 0.958 43.026 42.059 0.014 0.000 1.453 54 L HN 0.786 nan 8.230 nan 0.000 0.615 55 G N -0.927 107.880 108.800 0.011 0.000 3.936 55 G HA2 0.143 4.108 3.960 0.009 0.000 0.296 55 G HA3 0.143 4.108 3.960 0.009 0.000 0.296 55 G C -0.377 174.539 174.900 0.027 0.000 1.121 55 G CA -0.008 45.103 45.100 0.020 0.000 0.899 55 G HN 0.009 nan 8.290 nan 0.000 0.542 56 D N -0.359 120.056 120.400 0.025 0.000 2.477 56 D HA 0.323 4.968 4.640 0.009 0.000 0.234 56 D C 1.591 177.919 176.300 0.047 0.000 1.048 56 D CA -0.610 53.409 54.000 0.033 0.000 0.959 56 D CB 2.320 43.136 40.800 0.027 0.000 1.408 56 D HN 0.050 nan 8.370 nan 0.000 0.496 57 I N -1.152 119.449 120.570 0.053 0.000 2.716 57 I HA 0.175 4.351 4.170 0.009 0.000 0.259 57 I C 1.959 178.141 176.117 0.108 0.000 1.172 57 I CA 0.264 61.620 61.300 0.093 0.000 1.478 57 I CB -0.282 37.727 38.000 0.016 0.000 1.104 57 I HN 0.329 nan 8.210 nan 0.000 0.439 58 G N 2.152 110.985 108.800 0.056 0.000 2.432 58 G HA2 -0.298 3.667 3.960 0.009 0.000 0.219 58 G HA3 -0.298 3.667 3.960 0.009 0.000 0.219 58 G C 1.729 176.658 174.900 0.047 0.000 1.135 58 G CA 1.164 46.297 45.100 0.055 0.000 0.767 58 G HN 0.415 nan 8.290 nan 0.000 0.550 59 K N 0.364 120.780 120.400 0.026 0.000 2.262 59 K HA 0.165 4.491 4.320 0.009 0.000 0.200 59 K C 1.844 178.410 176.600 -0.057 0.000 1.049 59 K CA 0.673 56.956 56.287 -0.006 0.000 0.979 59 K CB -0.202 32.295 32.500 -0.005 0.000 0.773 59 K HN 0.385 nan 8.250 nan 0.000 0.474 60 L N -2.640 118.531 121.223 -0.088 0.000 3.069 60 L HA 0.569 4.914 4.340 0.009 0.000 0.271 60 L C -0.797 175.642 176.870 -0.718 0.000 1.201 60 L CA -0.652 53.996 54.840 -0.320 0.000 1.015 60 L CB 0.375 42.269 42.059 -0.276 0.000 1.371 60 L HN -0.169 nan 8.230 nan 0.000 0.574 61 F N 0.691 120.649 119.950 0.014 0.000 3.065 61 F HA 0.487 5.019 4.527 0.009 0.000 0.383 61 F C -2.438 173.389 175.800 0.044 0.000 1.259 61 F CA -1.820 56.204 58.000 0.039 0.000 1.217 61 F CB 0.697 39.715 39.000 0.030 0.000 2.042 61 F HN -0.145 nan 8.300 nan 0.000 0.641 62 P HA -0.173 nan 4.420 nan 0.000 0.265 62 P C -0.129 177.283 177.300 0.186 0.000 1.151 62 P CA 0.531 63.703 63.100 0.119 0.000 0.755 62 P CB 0.619 32.361 31.700 0.070 0.000 0.756 63 D N 2.462 122.953 120.400 0.152 0.000 3.033 63 D HA -0.084 4.562 4.640 0.009 0.000 0.279 63 D C 1.038 177.449 176.300 0.185 0.000 1.500 63 D CA 0.797 54.908 54.000 0.185 0.000 1.355 63 D CB -0.651 40.216 40.800 0.112 0.000 1.182 63 D HN 0.316 nan 8.370 nan 0.000 0.593 64 T N 0.591 115.305 114.554 0.267 0.000 2.836 64 T HA -0.226 4.130 4.350 0.009 0.000 0.268 64 T C 0.877 175.597 174.700 0.033 0.000 1.080 64 T CA 0.989 63.190 62.100 0.167 0.000 1.128 64 T CB -0.236 68.792 68.868 0.267 0.000 0.839 64 T HN 0.581 nan 8.240 nan 0.000 0.507 65 D N 2.102 122.592 120.400 0.152 0.000 2.474 65 D HA -0.029 4.617 4.640 0.009 0.000 0.232 65 D C -2.374 173.906 176.300 -0.034 0.000 1.177 65 D CA -0.878 53.209 54.000 0.146 0.000 0.876 65 D CB 0.617 41.709 40.800 0.488 0.000 1.208 65 D HN 0.082 nan 8.370 nan 0.000 0.464 66 P HA 0.108 nan 4.420 nan 0.000 0.272 66 P C -0.222 176.552 177.300 -0.878 0.000 1.248 66 P CA -0.210 62.664 63.100 -0.377 0.000 0.799 66 P CB 0.329 31.879 31.700 -0.249 0.000 0.997 67 A N -0.010 121.612 122.820 -1.997 0.000 2.302 67 A HA 0.184 4.510 4.320 0.009 0.000 0.219 67 A C -0.277 177.156 177.584 -0.252 0.000 1.243 67 A CA 0.481 51.947 52.037 -0.951 0.000 0.856 67 A CB -0.912 17.695 19.000 -0.655 0.000 0.893 67 A HN 0.340 nan 8.150 nan 0.000 0.491 68 F N 0.262 120.116 119.950 -0.160 0.000 2.660 68 F HA 0.403 4.935 4.527 0.009 0.000 0.352 68 F C -0.038 175.494 175.800 -0.446 0.000 1.257 68 F CA -1.215 56.632 58.000 -0.255 0.000 1.200 68 F CB 0.612 39.473 39.000 -0.232 0.000 1.473 68 F HN -0.048 nan 8.300 nan 0.000 0.561 69 K N -0.270 120.065 120.400 -0.108 0.000 2.345 69 K HA 0.598 4.924 4.320 0.009 0.000 0.255 69 K C 0.717 177.284 176.600 -0.056 0.000 0.934 69 K CA -0.677 55.530 56.287 -0.133 0.000 0.801 69 K CB 2.197 34.645 32.500 -0.088 0.000 1.137 69 K HN 0.500 nan 8.250 nan 0.000 0.424 70 G N 1.587 110.356 108.800 -0.051 0.000 2.283 70 G HA2 -0.320 3.645 3.960 0.009 0.000 0.280 70 G HA3 -0.320 3.645 3.960 0.009 0.000 0.280 70 G C 0.234 175.102 174.900 -0.053 0.000 1.029 70 G CA 0.331 45.405 45.100 -0.045 0.000 0.840 70 G HN 0.801 nan 8.290 nan 0.000 0.505 71 A N -0.146 122.634 122.820 -0.066 0.000 2.540 71 A HA 0.412 4.738 4.320 0.009 0.000 0.239 71 A C 0.689 178.194 177.584 -0.132 0.000 1.061 71 A CA 0.586 52.558 52.037 -0.107 0.000 0.758 71 A CB 0.368 19.218 19.000 -0.251 0.000 0.991 71 A HN 0.481 nan 8.150 nan 0.000 0.502 72 D N 2.489 122.807 120.400 -0.136 0.000 2.344 72 D HA 0.182 4.828 4.640 0.009 0.000 0.253 72 D C 1.057 177.266 176.300 -0.152 0.000 1.255 72 D CA 0.336 54.255 54.000 -0.134 0.000 0.894 72 D CB 0.557 41.284 40.800 -0.123 0.000 1.067 72 D HN 0.363 nan 8.370 nan 0.000 0.492 73 S N 3.566 119.200 115.700 -0.110 0.000 2.440 73 S HA -0.155 4.320 4.470 0.009 0.000 0.238 73 S C 1.811 176.361 174.600 -0.084 0.000 1.010 73 S CA 0.748 58.916 58.200 -0.055 0.000 0.972 73 S CB 0.099 63.318 63.200 0.031 0.000 0.774 73 S HN 0.548 nan 8.310 nan 0.000 0.501 74 R N 0.898 121.324 120.500 -0.122 0.000 2.120 74 R HA -0.056 4.290 4.340 0.009 0.000 0.234 74 R C 2.255 178.496 176.300 -0.098 0.000 1.123 74 R CA 1.161 57.188 56.100 -0.122 0.000 0.975 74 R CB -0.177 30.012 30.300 -0.187 0.000 0.866 74 R HN 0.510 nan 8.270 nan 0.000 0.446 75 E N 0.537 120.664 120.200 -0.121 0.000 2.051 75 E HA -0.201 4.154 4.350 0.009 0.000 0.192 75 E C 1.897 178.413 176.600 -0.140 0.000 0.991 75 E CA 0.940 57.270 56.400 -0.117 0.000 0.799 75 E CB -0.075 29.539 29.700 -0.144 0.000 0.748 75 E HN 0.079 nan 8.360 nan 0.000 0.449 76 L N 1.073 122.168 121.223 -0.213 0.000 2.012 76 L HA -0.184 4.161 4.340 0.009 0.000 0.210 76 L C 2.189 179.020 176.870 -0.066 0.000 1.073 76 L CA 1.453 56.146 54.840 -0.244 0.000 0.748 76 L CB -0.611 41.277 42.059 -0.286 0.000 0.891 76 L HN 0.161 nan 8.230 nan 0.000 0.431 77 L N -0.255 120.949 121.223 -0.031 0.000 2.012 77 L HA -0.205 4.140 4.340 0.009 0.000 0.210 77 L C 2.702 179.630 176.870 0.096 0.000 1.073 77 L CA 1.823 56.679 54.840 0.026 0.000 0.748 77 L CB -0.651 41.401 42.059 -0.011 0.000 0.891 77 L HN 0.261 nan 8.230 nan 0.000 0.431 78 R N -0.800 119.745 120.500 0.075 0.000 2.096 78 R HA -0.181 4.164 4.340 0.009 0.000 0.235 78 R C 2.219 178.632 176.300 0.187 0.000 1.127 78 R CA 1.319 57.508 56.100 0.149 0.000 0.968 78 R CB -0.326 30.026 30.300 0.087 0.000 0.861 78 R HN 0.395 nan 8.270 nan 0.000 0.440 79 E N 1.111 121.388 120.200 0.129 0.000 2.047 79 E HA -0.114 4.242 4.350 0.009 0.000 0.191 79 E C 1.814 178.543 176.600 0.216 0.000 0.987 79 E CA 1.663 58.164 56.400 0.167 0.000 0.799 79 E CB -0.237 29.571 29.700 0.179 0.000 0.752 79 E HN 0.273 nan 8.360 nan 0.000 0.449 80 A N 0.964 123.927 122.820 0.237 0.000 1.948 80 A HA -0.202 4.124 4.320 0.009 0.000 0.220 80 A C 2.285 180.020 177.584 0.252 0.000 1.177 80 A CA 1.557 53.736 52.037 0.236 0.000 0.636 80 A CB -1.382 17.745 19.000 0.212 0.000 0.815 80 A HN 0.698 nan 8.150 nan 0.000 0.449 81 W N 0.404 121.736 121.300 0.054 0.000 2.418 81 W HA -0.133 4.533 4.660 0.009 0.000 0.292 81 W C 2.300 178.850 176.519 0.051 0.000 1.213 81 W CA 1.168 58.540 57.345 0.044 0.000 1.283 81 W CB -0.141 29.337 29.460 0.030 0.000 1.119 81 W HN 0.326 nan 8.180 nan 0.000 0.542 82 R N 0.129 120.630 120.500 0.002 0.000 2.083 82 R HA -0.182 4.163 4.340 0.009 0.000 0.237 82 R C 2.391 178.612 176.300 -0.132 0.000 1.137 82 R CA 2.026 58.062 56.100 -0.106 0.000 0.951 82 R CB -0.504 29.801 30.300 0.008 0.000 0.851 82 R HN 0.137 nan 8.270 nan 0.000 0.434 83 R N 0.190 120.666 120.500 -0.041 0.000 2.120 83 R HA -0.080 4.265 4.340 0.009 0.000 0.234 83 R C 2.293 178.561 176.300 -0.053 0.000 1.123 83 R CA 1.190 57.270 56.100 -0.033 0.000 0.975 83 R CB -0.330 29.974 30.300 0.008 0.000 0.866 83 R HN 0.275 nan 8.270 nan 0.000 0.446 84 I N 0.974 121.495 120.570 -0.082 0.000 2.252 84 I HA -0.268 3.907 4.170 0.009 0.000 0.245 84 I C 2.398 178.416 176.117 -0.164 0.000 1.102 84 I CA 1.385 62.644 61.300 -0.069 0.000 1.385 84 I CB -0.185 37.793 38.000 -0.037 0.000 1.064 84 I HN 0.192 nan 8.210 nan 0.000 0.414 85 Q N 0.385 119.911 119.800 -0.457 0.000 2.167 85 Q HA -0.144 4.202 4.340 0.009 0.000 0.202 85 Q C 2.398 178.267 176.000 -0.218 0.000 0.970 85 Q CA 1.456 57.004 55.803 -0.425 0.000 0.855 85 Q CB -0.212 28.170 28.738 -0.593 0.000 0.911 85 Q HN 0.569 nan 8.270 nan 0.000 0.438 86 A N 1.230 123.952 122.820 -0.164 0.000 2.015 86 A HA -0.150 4.175 4.320 0.009 0.000 0.219 86 A C 1.730 179.258 177.584 -0.092 0.000 1.163 86 A CA 1.070 53.042 52.037 -0.107 0.000 0.646 86 A CB -0.131 18.823 19.000 -0.077 0.000 0.806 86 A HN 0.121 nan 8.150 nan 0.000 0.448 87 K N -1.431 118.926 120.400 -0.072 0.000 2.487 87 K HA 0.162 4.487 4.320 0.009 0.000 0.192 87 K C 1.010 177.454 176.600 -0.261 0.000 1.027 87 K CA 0.502 56.737 56.287 -0.086 0.000 1.054 87 K CB -0.091 32.449 32.500 0.067 0.000 0.824 87 K HN 0.654 nan 8.250 nan 0.000 0.510 88 G N 0.573 109.231 108.800 -0.237 0.000 2.176 88 G HA2 -0.250 3.715 3.960 0.009 0.000 0.232 88 G HA3 -0.250 3.715 3.960 0.009 0.000 0.232 88 G C -0.343 174.364 174.900 -0.321 0.000 0.986 88 G CA -0.345 44.583 45.100 -0.286 0.000 0.643 88 G HN 0.194 nan 8.290 nan 0.000 0.522 89 Y N 1.838 122.076 120.300 -0.103 0.000 2.309 89 Y HA 0.555 5.111 4.550 0.009 0.000 0.327 89 Y C 1.301 177.150 175.900 -0.085 0.000 1.172 89 Y CA 0.403 58.464 58.100 -0.066 0.000 1.280 89 Y CB 1.316 39.753 38.460 -0.039 0.000 1.234 89 Y HN 0.304 nan 8.280 nan 0.000 0.512 90 T N -0.030 114.646 114.554 0.204 0.000 2.926 90 T HA 0.582 4.937 4.350 0.009 0.000 0.289 90 T C -1.039 173.878 174.700 0.362 0.000 1.054 90 T CA -1.052 61.190 62.100 0.237 0.000 1.015 90 T CB 1.461 70.420 68.868 0.152 0.000 1.167 90 T HN 0.418 nan 8.240 nan 0.000 0.526 91 L N 1.644 123.112 121.223 0.408 0.000 2.331 91 L HA 0.603 4.948 4.340 0.009 0.000 0.278 91 L C 1.111 178.067 176.870 0.144 0.000 1.106 91 L CA 0.458 55.462 54.840 0.272 0.000 0.824 91 L CB 0.616 42.744 42.059 0.115 0.000 1.142 91 L HN 0.991 nan 8.230 nan 0.000 0.443 92 G N 4.020 112.887 108.800 0.110 0.000 2.658 92 G HA2 0.048 4.014 3.960 0.009 0.000 0.217 92 G HA3 0.048 4.014 3.960 0.009 0.000 0.217 92 G C 0.043 174.969 174.900 0.044 0.000 1.319 92 G CA 0.563 45.708 45.100 0.074 0.000 0.885 92 G HN 0.749 nan 8.290 nan 0.000 0.553 93 N N -1.527 117.189 118.700 0.026 0.000 2.927 93 N HA 0.397 5.142 4.740 0.009 0.000 0.248 93 N C -1.298 174.204 175.510 -0.013 0.000 1.443 93 N CA -0.113 52.938 53.050 0.002 0.000 0.870 93 N CB 2.068 40.563 38.487 0.013 0.000 1.444 93 N HN 0.804 nan 8.380 nan 0.000 0.519 94 V N -2.527 117.369 119.914 -0.030 0.000 2.914 94 V HA 0.786 4.911 4.120 0.009 0.000 0.314 94 V C -1.342 174.740 176.094 -0.020 0.000 1.084 94 V CA -0.602 61.678 62.300 -0.032 0.000 0.963 94 V CB 1.735 33.519 31.823 -0.065 0.000 1.025 94 V HN 0.874 nan 8.190 nan 0.000 0.432 95 D N 1.313 121.706 120.400 -0.011 0.000 2.879 95 D HA 0.728 5.373 4.640 0.009 0.000 0.236 95 D C -1.416 174.881 176.300 -0.005 0.000 1.171 95 D CA -0.192 53.805 54.000 -0.004 0.000 0.868 95 D CB 2.351 43.156 40.800 0.009 0.000 1.598 95 D HN 0.653 nan 8.370 nan 0.000 0.497 96 V N 2.355 122.264 119.914 -0.007 0.000 2.656 96 V HA 0.603 4.728 4.120 0.009 0.000 0.307 96 V C -0.330 175.763 176.094 -0.002 0.000 1.051 96 V CA -0.657 61.636 62.300 -0.011 0.000 0.893 96 V CB 2.218 34.027 31.823 -0.023 0.000 0.999 96 V HN 0.685 nan 8.190 nan 0.000 0.426 97 T N 5.528 120.085 114.554 0.005 0.000 2.892 97 T HA 0.583 4.939 4.350 0.009 0.000 0.311 97 T C -0.295 174.407 174.700 0.003 0.000 1.033 97 T CA -0.138 61.970 62.100 0.013 0.000 0.991 97 T CB 0.625 69.514 68.868 0.035 0.000 0.981 97 T HN 0.383 nan 8.240 nan 0.000 0.457 98 I N 3.774 124.338 120.570 -0.010 0.000 2.416 98 I HA 0.341 4.516 4.170 0.009 0.000 0.288 98 I C -0.070 176.038 176.117 -0.016 0.000 1.051 98 I CA -0.448 60.838 61.300 -0.024 0.000 1.375 98 I CB 0.727 38.710 38.000 -0.028 0.000 1.407 98 I HN 0.508 nan 8.210 nan 0.000 0.516 99 I N 6.884 127.440 120.570 -0.023 0.000 2.330 99 I HA 0.613 4.788 4.170 0.009 0.000 0.286 99 I C -0.005 176.090 176.117 -0.037 0.000 1.025 99 I CA 0.010 61.297 61.300 -0.022 0.000 1.197 99 I CB 0.974 38.970 38.000 -0.006 0.000 1.358 99 I HN 0.651 nan 8.210 nan 0.000 0.467 100 A N 4.385 127.190 122.820 -0.024 0.000 2.517 100 A HA 0.480 4.805 4.320 0.009 0.000 0.297 100 A C 0.058 177.646 177.584 0.006 0.000 1.050 100 A CA -0.502 51.534 52.037 -0.003 0.000 0.694 100 A CB 1.893 20.889 19.000 -0.006 0.000 1.277 100 A HN 0.530 nan 8.150 nan 0.000 0.400 101 Q N 0.817 120.638 119.800 0.035 0.000 2.172 101 Q HA 0.392 4.737 4.340 0.009 0.000 0.200 101 Q C 0.453 176.470 176.000 0.027 0.000 0.964 101 Q CA 2.142 57.966 55.803 0.034 0.000 0.855 101 Q CB 0.121 28.894 28.738 0.059 0.000 0.918 101 Q HN 1.703 nan 8.270 nan 0.000 0.444 102 A N -0.619 122.207 122.820 0.010 0.000 2.597 102 A HA 0.579 4.905 4.320 0.009 0.000 0.292 102 A C -2.813 174.573 177.584 -0.329 0.000 1.057 102 A CA -1.172 50.826 52.037 -0.066 0.000 0.674 102 A CB 0.678 19.709 19.000 0.051 0.000 1.278 102 A HN 0.069 nan 8.150 nan 0.000 0.416 103 P HA 0.347 nan 4.420 nan 0.000 0.277 103 P C -0.668 176.601 177.300 -0.052 0.000 1.271 103 P CA -0.359 62.620 63.100 -0.201 0.000 0.795 103 P CB 0.491 32.083 31.700 -0.180 0.000 1.101 104 K N 0.626 121.041 120.400 0.025 0.000 2.416 104 K HA 0.090 4.416 4.320 0.009 0.000 0.283 104 K C 1.246 177.901 176.600 0.091 0.000 1.037 104 K CA 0.363 56.673 56.287 0.039 0.000 0.995 104 K CB -0.097 32.423 32.500 0.033 0.000 0.938 104 K HN 0.247 nan 8.250 nan 0.000 0.475 105 M N 3.857 123.497 119.600 0.065 0.000 2.466 105 M HA -0.023 4.463 4.480 0.009 0.000 0.265 105 M C 1.418 177.761 176.300 0.072 0.000 1.122 105 M CA 0.523 55.887 55.300 0.107 0.000 1.157 105 M CB -0.856 31.771 32.600 0.045 0.000 1.352 105 M HN 0.654 nan 8.290 nan 0.000 0.464 106 L N 1.895 123.121 121.223 0.006 0.000 2.051 106 L HA -0.159 4.187 4.340 0.009 0.000 0.214 106 L C -0.714 176.100 176.870 -0.093 0.000 1.076 106 L CA 2.477 57.297 54.840 -0.034 0.000 0.758 106 L CB -1.873 40.165 42.059 -0.035 0.000 0.890 106 L HN 0.128 nan 8.230 nan 0.000 0.433 107 P HA -0.112 nan 4.420 nan 0.000 0.223 107 P C 0.966 178.050 177.300 -0.359 0.000 1.151 107 P CA 1.426 64.332 63.100 -0.323 0.000 0.787 107 P CB -0.148 31.266 31.700 -0.478 0.000 0.788 108 H N -1.888 117.165 119.070 -0.028 0.000 2.592 108 H HA 0.233 4.795 4.556 0.009 0.000 0.265 108 H C 1.981 177.282 175.328 -0.045 0.000 0.955 108 H CA 0.164 56.192 56.048 -0.033 0.000 1.175 108 H CB -0.080 29.672 29.762 -0.016 0.000 1.433 108 H HN 0.182 nan 8.280 nan 0.000 0.537 109 I N 1.488 122.081 120.570 0.038 0.000 2.163 109 I HA -0.170 4.005 4.170 0.009 0.000 0.243 109 I C -0.534 175.566 176.117 -0.028 0.000 1.085 109 I CA 1.076 62.381 61.300 0.008 0.000 1.347 109 I CB -1.046 36.952 38.000 -0.003 0.000 1.044 109 I HN 0.151 nan 8.210 nan 0.000 0.408 110 P HA -0.218 nan 4.420 nan 0.000 0.215 110 P C 1.489 178.717 177.300 -0.119 0.000 1.153 110 P CA 1.306 64.363 63.100 -0.072 0.000 0.853 110 P CB 0.022 31.679 31.700 -0.072 0.000 0.788 111 Q N -0.887 118.826 119.800 -0.146 0.000 2.167 111 Q HA -0.072 4.274 4.340 0.009 0.000 0.202 111 Q C 2.067 177.845 176.000 -0.370 0.000 0.970 111 Q CA 1.579 57.196 55.803 -0.311 0.000 0.855 111 Q CB -0.898 27.668 28.738 -0.286 0.000 0.911 111 Q HN 0.171 nan 8.270 nan 0.000 0.438 112 M N -0.571 118.960 119.600 -0.116 0.000 2.080 112 M HA -0.213 4.272 4.480 0.009 0.000 0.260 112 M C 2.125 178.424 176.300 -0.003 0.000 1.068 112 M CA 1.850 57.159 55.300 0.014 0.000 1.109 112 M CB -0.241 32.382 32.600 0.038 0.000 1.342 112 M HN 0.140 nan 8.290 nan 0.000 0.405 113 R N -0.403 120.068 120.500 -0.048 0.000 2.096 113 R HA -0.089 4.256 4.340 0.009 0.000 0.235 113 R C 2.156 178.428 176.300 -0.047 0.000 1.127 113 R CA 1.181 57.258 56.100 -0.038 0.000 0.968 113 R CB -0.632 29.643 30.300 -0.040 0.000 0.861 113 R HN 0.236 nan 8.270 nan 0.000 0.440 114 V N 0.794 120.637 119.914 -0.117 0.000 2.287 114 V HA -0.265 3.860 4.120 0.009 0.000 0.248 114 V C 2.040 178.128 176.094 -0.010 0.000 1.053 114 V CA 1.787 64.014 62.300 -0.122 0.000 1.027 114 V CB -0.535 31.137 31.823 -0.251 0.000 0.646 114 V HN 0.119 nan 8.190 nan 0.000 0.447 115 F N -0.033 119.901 119.950 -0.026 0.000 2.046 115 F HA -0.139 4.393 4.527 0.009 0.000 0.297 115 F C 2.234 178.002 175.800 -0.054 0.000 1.123 115 F CA 1.283 59.262 58.000 -0.035 0.000 1.199 115 F CB -1.124 37.855 39.000 -0.035 0.000 0.972 115 F HN 0.067 nan 8.300 nan 0.000 0.474 116 I N -0.083 120.573 120.570 0.144 0.000 2.163 116 I HA -0.333 3.842 4.170 0.009 0.000 0.243 116 I C 2.583 178.671 176.117 -0.048 0.000 1.085 116 I CA 1.454 62.761 61.300 0.012 0.000 1.347 116 I CB -0.824 37.164 38.000 -0.020 0.000 1.044 116 I HN 0.094 nan 8.210 nan 0.000 0.408 117 A N 0.035 122.839 122.820 -0.026 0.000 1.933 117 A HA -0.221 4.104 4.320 0.009 0.000 0.218 117 A C 2.232 179.796 177.584 -0.033 0.000 1.175 117 A CA 1.666 53.675 52.037 -0.048 0.000 0.628 117 A CB -0.547 18.443 19.000 -0.017 0.000 0.814 117 A HN 0.437 nan 8.150 nan 0.000 0.444 118 E N -0.127 120.084 120.200 0.018 0.000 2.031 118 E HA -0.195 4.161 4.350 0.009 0.000 0.193 118 E C 1.396 178.004 176.600 0.013 0.000 0.994 118 E CA 1.305 57.727 56.400 0.038 0.000 0.800 118 E CB -0.163 29.593 29.700 0.095 0.000 0.752 118 E HN 0.500 nan 8.360 nan 0.000 0.447 119 D N 0.041 120.438 120.400 -0.005 0.000 2.263 119 D HA -0.113 4.532 4.640 0.009 0.000 0.208 119 D C 1.462 177.687 176.300 -0.125 0.000 0.971 119 D CA 0.894 54.875 54.000 -0.032 0.000 0.867 119 D CB 0.111 40.883 40.800 -0.045 0.000 0.929 119 D HN 0.203 nan 8.370 nan 0.000 0.492 120 L N -1.100 119.961 121.223 -0.269 0.000 2.693 120 L HA 0.271 4.617 4.340 0.009 0.000 0.235 120 L C 1.151 177.891 176.870 -0.217 0.000 1.127 120 L CA 0.007 54.447 54.840 -0.666 0.000 0.914 120 L CB 0.251 41.795 42.059 -0.859 0.000 1.193 120 L HN -0.015 nan 8.230 nan 0.000 0.502 121 G N 1.569 110.348 108.800 -0.035 0.000 2.305 121 G HA2 -0.303 3.662 3.960 0.009 0.000 0.287 121 G HA3 -0.303 3.662 3.960 0.009 0.000 0.287 121 G C 0.214 175.099 174.900 -0.025 0.000 1.036 121 G CA 0.411 45.535 45.100 0.041 0.000 0.887 121 G HN 0.517 nan 8.290 nan 0.000 0.505 122 C N -1.891 117.351 119.300 -0.096 0.000 2.822 122 C HA 0.908 5.373 4.460 0.009 0.000 0.341 122 C C 0.795 175.691 174.990 -0.156 0.000 1.301 122 C CA -1.856 57.063 59.018 -0.166 0.000 1.706 122 C CB 1.151 28.814 27.740 -0.128 0.000 2.178 122 C HN 0.471 nan 8.230 nan 0.000 0.481 123 H N 0.235 119.307 119.070 0.003 0.000 2.757 123 H HA 0.166 4.728 4.556 0.009 0.000 0.370 123 H C 0.932 176.249 175.328 -0.018 0.000 1.172 123 H CA 0.017 56.063 56.048 -0.003 0.000 1.426 123 H CB 0.529 30.293 29.762 0.002 0.000 1.438 123 H HN 0.710 nan 8.280 nan 0.000 0.612 124 M N 0.454 120.126 119.600 0.120 0.000 2.394 124 M HA -0.122 4.364 4.480 0.009 0.000 0.264 124 M C 1.101 177.422 176.300 0.035 0.000 1.073 124 M CA 1.065 56.391 55.300 0.043 0.000 1.111 124 M CB -0.093 32.518 32.600 0.017 0.000 1.401 124 M HN 0.546 nan 8.290 nan 0.000 0.448 125 D N 0.205 120.640 120.400 0.059 0.000 2.371 125 D HA -0.130 4.515 4.640 0.009 0.000 0.221 125 D C 0.793 177.116 176.300 0.038 0.000 0.986 125 D CA 0.891 54.912 54.000 0.035 0.000 0.899 125 D CB 0.191 41.005 40.800 0.024 0.000 0.902 125 D HN 0.213 nan 8.370 nan 0.000 0.530 126 D N -0.478 119.950 120.400 0.046 0.000 2.349 126 D HA 0.071 4.717 4.640 0.009 0.000 0.214 126 D C -0.424 175.870 176.300 -0.011 0.000 1.063 126 D CA 0.167 54.180 54.000 0.021 0.000 0.847 126 D CB 1.091 41.902 40.800 0.019 0.000 0.933 126 D HN 0.040 nan 8.370 nan 0.000 0.513 127 V N 1.354 121.261 119.914 -0.012 0.000 2.443 127 V HA 0.290 4.416 4.120 0.009 0.000 0.293 127 V C -0.416 175.667 176.094 -0.017 0.000 1.021 127 V CA -0.972 61.312 62.300 -0.027 0.000 0.848 127 V CB 1.890 33.691 31.823 -0.037 0.000 0.998 127 V HN -0.109 nan 8.190 nan 0.000 0.424 128 N N 3.097 121.787 118.700 -0.016 0.000 2.321 128 N HA 0.773 5.519 4.740 0.009 0.000 0.299 128 N C -1.347 174.156 175.510 -0.012 0.000 1.048 128 N CA -0.336 52.707 53.050 -0.011 0.000 0.836 128 N CB 2.097 40.581 38.487 -0.005 0.000 1.269 128 N HN 0.407 nan 8.380 nan 0.000 0.486 129 V N 2.980 122.888 119.914 -0.011 0.000 2.709 129 V HA 0.548 4.674 4.120 0.009 0.000 0.308 129 V C -0.491 175.600 176.094 -0.006 0.000 1.062 129 V CA -0.773 61.522 62.300 -0.009 0.000 0.901 129 V CB 1.656 33.474 31.823 -0.008 0.000 1.003 129 V HN 0.784 nan 8.190 nan 0.000 0.425 130 K N 3.059 123.457 120.400 -0.003 0.000 2.439 130 K HA 0.993 5.318 4.320 0.009 0.000 0.260 130 K C -1.047 175.553 176.600 -0.001 0.000 1.032 130 K CA -0.906 55.380 56.287 -0.001 0.000 0.882 130 K CB 2.920 35.420 32.500 0.001 0.000 1.420 130 K HN 0.779 nan 8.250 nan 0.000 0.455 131 A N 0.254 123.074 122.820 -0.001 0.000 2.454 131 A HA 0.739 5.064 4.320 0.009 0.000 0.302 131 A C -1.177 176.407 177.584 -0.001 0.000 1.079 131 A CA -0.657 51.379 52.037 -0.002 0.000 0.731 131 A CB 2.185 21.184 19.000 -0.001 0.000 1.299 131 A HN 0.707 nan 8.150 nan 0.000 0.413 132 T N -0.134 114.419 114.554 -0.002 0.000 2.894 132 T HA 0.673 5.029 4.350 0.009 0.000 0.309 132 T C -0.121 174.574 174.700 -0.008 0.000 1.208 132 T CA 0.313 62.412 62.100 -0.003 0.000 1.016 132 T CB 1.395 70.263 68.868 0.001 0.000 1.192 132 T HN 1.523 nan 8.240 nan 0.000 0.491 133 T N -0.400 114.149 114.554 -0.008 0.000 2.897 133 T HA 0.529 4.884 4.350 0.009 0.000 0.278 133 T C 0.978 175.665 174.700 -0.022 0.000 0.981 133 T CA 0.049 62.141 62.100 -0.013 0.000 0.973 133 T CB 1.058 69.923 68.868 -0.005 0.000 1.092 133 T HN 0.728 nan 8.240 nan 0.000 0.543 134 T N -2.349 112.185 114.554 -0.033 0.000 3.248 134 T HA 0.325 4.681 4.350 0.009 0.000 0.271 134 T C 0.151 174.835 174.700 -0.027 0.000 1.005 134 T CA -0.519 61.556 62.100 -0.042 0.000 0.902 134 T CB -0.896 67.924 68.868 -0.081 0.000 1.102 134 T HN 0.857 nan 8.240 nan 0.000 0.548 135 E N 2.226 122.417 120.200 -0.015 0.000 2.228 135 E HA -0.234 4.121 4.350 0.009 0.000 0.213 135 E C -0.053 176.545 176.600 -0.004 0.000 1.282 135 E CA 0.140 56.536 56.400 -0.006 0.000 0.707 135 E CB -0.814 28.883 29.700 -0.005 0.000 1.150 135 E HN 0.442 nan 8.360 nan 0.000 0.362 136 K N -2.857 117.542 120.400 -0.002 0.000 3.500 136 K HA -0.216 4.109 4.320 0.009 0.000 0.313 136 K C 0.075 176.676 176.600 0.002 0.000 1.338 136 K CA 1.257 57.548 56.287 0.007 0.000 0.963 136 K CB -1.545 30.962 32.500 0.012 0.000 1.267 136 K HN 0.414 nan 8.250 nan 0.000 0.448 137 L N 0.656 121.870 121.223 -0.015 0.000 2.343 137 L HA 0.585 4.930 4.340 0.009 0.000 0.275 137 L C 1.294 178.134 176.870 -0.050 0.000 1.056 137 L CA 0.400 55.228 54.840 -0.019 0.000 0.804 137 L CB 1.554 43.601 42.059 -0.020 0.000 1.203 137 L HN 0.392 nan 8.230 nan 0.000 0.440 138 G N 1.512 110.296 108.800 -0.026 0.000 2.796 138 G HA2 -0.334 3.631 3.960 0.009 0.000 0.226 138 G HA3 -0.334 3.631 3.960 0.009 0.000 0.226 138 G C 0.090 174.972 174.900 -0.029 0.000 1.381 138 G CA 0.338 45.412 45.100 -0.044 0.000 0.867 138 G HN 0.849 nan 8.290 nan 0.000 0.552 139 F N -0.683 119.299 119.950 0.053 0.000 2.293 139 F HA 0.044 4.574 4.527 0.006 0.000 0.300 139 F C 2.667 178.512 175.800 0.075 0.000 1.086 139 F CA 2.056 60.092 58.000 0.060 0.000 1.375 139 F CB -1.108 37.921 39.000 0.049 0.000 1.045 139 F HN 0.770 nan 8.300 nan 0.000 0.516 140 T N -1.990 112.245 114.554 -0.531 0.000 2.812 140 T HA 0.057 4.412 4.350 0.009 0.000 0.264 140 T C 2.234 176.915 174.700 -0.032 0.000 1.042 140 T CA 0.922 62.889 62.100 -0.222 0.000 1.140 140 T CB -1.371 67.291 68.868 -0.342 0.000 0.870 140 T HN 0.388 nan 8.240 nan 0.000 0.445 141 G N 1.434 110.192 108.800 -0.069 0.000 2.422 141 G HA2 -0.131 3.834 3.960 0.009 0.000 0.218 141 G HA3 -0.131 3.834 3.960 0.009 0.000 0.218 141 G C 1.782 176.710 174.900 0.047 0.000 1.146 141 G CA 0.024 45.120 45.100 -0.006 0.000 0.769 141 G HN 0.507 nan 8.290 nan 0.000 0.547 142 R N 0.158 120.703 120.500 0.074 0.000 2.313 142 R HA 0.200 4.545 4.340 0.009 0.000 0.199 142 R C 1.617 178.001 176.300 0.141 0.000 0.958 142 R CA 0.399 56.559 56.100 0.100 0.000 1.047 142 R CB 0.017 30.383 30.300 0.110 0.000 0.955 142 R HN 0.357 nan 8.270 nan 0.000 0.481 143 G N 1.589 110.501 108.800 0.187 0.000 2.176 143 G HA2 -0.307 3.658 3.960 0.009 0.000 0.252 143 G HA3 -0.307 3.658 3.960 0.009 0.000 0.252 143 G C 0.407 175.572 174.900 0.442 0.000 1.024 143 G CA 0.496 45.765 45.100 0.282 0.000 0.755 143 G HN 0.465 nan 8.290 nan 0.000 0.507 144 E N -0.773 119.671 120.200 0.406 0.000 2.318 144 E HA 0.397 4.752 4.350 0.009 0.000 0.193 144 E C 1.543 178.362 176.600 0.365 0.000 0.998 144 E CA 0.660 57.294 56.400 0.390 0.000 0.859 144 E CB 0.398 30.269 29.700 0.286 0.000 0.812 144 E HN 0.838 nan 8.360 nan 0.000 0.492 145 G N 0.078 109.060 108.800 0.303 0.000 2.489 145 G HA2 0.522 4.487 3.960 0.009 0.000 0.305 145 G HA3 0.522 4.487 3.960 0.009 0.000 0.305 145 G C -1.676 173.137 174.900 -0.145 0.000 1.311 145 G CA -0.906 44.088 45.100 -0.176 0.000 0.813 145 G HN -0.022 nan 8.290 nan 0.000 0.480 146 I N 0.539 120.961 120.570 -0.248 0.000 2.545 146 I HA 0.660 4.835 4.170 0.009 0.000 0.292 146 I C 0.296 176.389 176.117 -0.040 0.000 1.040 146 I CA -0.937 60.289 61.300 -0.124 0.000 1.068 146 I CB 2.106 39.983 38.000 -0.204 0.000 1.251 146 I HN 0.760 nan 8.210 nan 0.000 0.424 147 A N 4.437 127.237 122.820 -0.033 0.000 2.350 147 A HA 0.842 5.168 4.320 0.009 0.000 0.318 147 A C -1.265 176.222 177.584 -0.162 0.000 1.132 147 A CA -0.492 51.473 52.037 -0.119 0.000 0.811 147 A CB 1.882 20.893 19.000 0.019 0.000 1.313 147 A HN 0.811 nan 8.150 nan 0.000 0.454 148 C N 0.427 119.549 119.300 -0.298 0.000 2.985 148 C HA 0.682 5.147 4.460 0.009 0.000 0.332 148 C C -1.055 173.852 174.990 -0.137 0.000 1.164 148 C CA -0.421 58.498 59.018 -0.165 0.000 1.347 148 C CB 0.911 28.566 27.740 -0.143 0.000 1.764 148 C HN 0.926 nan 8.230 nan 0.000 0.489 149 E N 2.190 122.406 120.200 0.026 0.000 2.244 149 E HA 0.774 5.130 4.350 0.009 0.000 0.266 149 E C -0.742 175.851 176.600 -0.012 0.000 0.914 149 E CA -0.561 55.889 56.400 0.085 0.000 0.794 149 E CB 2.231 32.067 29.700 0.227 0.000 1.210 149 E HN 0.901 nan 8.360 nan 0.000 0.414 150 A N 1.020 123.785 122.820 -0.093 0.000 2.549 150 A HA 0.614 4.940 4.320 0.009 0.000 0.297 150 A C -0.942 176.600 177.584 -0.071 0.000 1.061 150 A CA -0.713 51.283 52.037 -0.070 0.000 0.690 150 A CB 1.382 20.337 19.000 -0.075 0.000 1.287 150 A HN 0.359 nan 8.150 nan 0.000 0.402 151 V N -1.580 118.334 119.914 0.000 0.000 2.914 151 V HA 1.029 5.154 4.120 0.009 0.000 0.314 151 V C -0.087 176.015 176.094 0.014 0.000 1.084 151 V CA -0.365 61.956 62.300 0.036 0.000 0.963 151 V CB 1.323 33.193 31.823 0.078 0.000 1.025 151 V HN 2.290 nan 8.190 nan 0.000 0.432 152 A N 3.200 126.032 122.820 0.020 0.000 2.486 152 A HA 0.879 5.204 4.320 0.009 0.000 0.300 152 A C -1.625 175.971 177.584 0.020 0.000 1.048 152 A CA -0.582 51.461 52.037 0.009 0.000 0.696 152 A CB 1.807 20.806 19.000 -0.001 0.000 1.278 152 A HN 1.134 nan 8.150 nan 0.000 0.405 153 L N 2.120 123.357 121.223 0.024 0.000 2.313 153 L HA 0.654 4.999 4.340 0.009 0.000 0.283 153 L C -0.815 176.089 176.870 0.056 0.000 1.013 153 L CA -0.214 54.647 54.840 0.036 0.000 0.816 153 L CB 1.235 43.317 42.059 0.039 0.000 1.236 153 L HN 0.688 nan 8.230 nan 0.000 0.419 154 L N 5.222 126.478 121.223 0.056 0.000 2.334 154 L HA 0.594 4.940 4.340 0.009 0.000 0.273 154 L C -0.641 176.326 176.870 0.163 0.000 1.013 154 L CA -0.722 54.180 54.840 0.104 0.000 0.816 154 L CB 2.112 44.155 42.059 -0.027 0.000 1.278 154 L HN 0.479 nan 8.230 nan 0.000 0.431 155 I N 2.263 122.967 120.570 0.223 0.000 2.441 155 I HA 0.367 4.542 4.170 0.009 0.000 0.295 155 I C -0.392 175.871 176.117 0.243 0.000 0.994 155 I CA -0.598 60.820 61.300 0.197 0.000 1.144 155 I CB 2.022 40.102 38.000 0.134 0.000 1.314 155 I HN 0.468 nan 8.210 nan 0.000 0.445 156 K N 5.299 125.797 120.400 0.162 0.000 2.376 156 K HA 0.759 5.085 4.320 0.009 0.000 0.257 156 K C -0.533 176.054 176.600 -0.021 0.000 0.939 156 K CA -0.398 55.886 56.287 -0.004 0.000 0.809 156 K CB 1.738 34.136 32.500 -0.170 0.000 1.121 156 K HN 0.717 nan 8.250 nan 0.000 0.425 157 A N 0.000 122.793 122.820 -0.046 0.000 2.254 157 A HA 0.000 4.325 4.320 0.009 0.000 0.244 157 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 157 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486