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 2o2x_1_A DATA FIRST_RESID 8 DATA SEQUENCE PHPLTEPGVW IERIGGRVFP PHLPALFLDR DGTINVDTDY PSDPAEIVLR DATA SEQUENCE PQXLPAIATA NRAGIPVVVV TNQSGIARGY FGWSAFAAVN GRVLELLREE DATA SEQUENCE GVFVDXVLAC AYHEAGVGPL AIPDHPXRKP NPGXLVEAGK RLALDLQRSL DATA SEQUENCE IVGDKLADXQ AGKRAGLAQG WLVDGEAAVQ PGFAIRPLRD SSELGDLLAA DATA SEQUENCE IETLGRDNR 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.191 177.300 -0.182 0.000 1.155 8 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 8 P CB 0.000 31.620 31.700 -0.133 0.000 0.726 9 H N 2.153 121.138 119.070 -0.141 0.000 2.886 9 H HA 0.190 4.755 4.556 0.015 0.000 0.329 9 H C -1.500 173.476 175.328 -0.587 0.000 1.044 9 H CA -1.096 54.731 56.048 -0.367 0.000 1.456 9 H CB 0.523 30.203 29.762 -0.138 0.000 1.464 9 H HN 0.126 nan 8.280 nan 0.000 0.573 10 P HA 0.014 nan 4.420 nan 0.000 0.225 10 P C -0.599 176.292 177.300 -0.683 0.000 1.768 10 P CA 0.153 62.825 63.100 -0.714 0.000 0.943 10 P CB -0.324 30.895 31.700 -0.801 0.000 1.936 11 L N 1.267 122.194 121.223 -0.494 0.000 2.331 11 L HA 0.189 4.537 4.340 0.014 0.000 0.278 11 L C 1.924 178.659 176.870 -0.224 0.000 1.106 11 L CA -0.151 54.454 54.840 -0.390 0.000 0.824 11 L CB 0.919 42.779 42.059 -0.330 0.000 1.142 11 L HN 0.093 nan 8.230 nan 0.000 0.443 12 T N -1.405 113.052 114.554 -0.163 0.000 3.057 12 T HA 0.134 4.492 4.350 0.014 0.000 0.254 12 T C 0.325 175.014 174.700 -0.019 0.000 1.094 12 T CA 0.005 62.061 62.100 -0.073 0.000 1.088 12 T CB 0.094 68.940 68.868 -0.036 0.000 0.934 12 T HN 0.762 nan 8.240 nan 0.000 0.497 13 E N -0.256 119.934 120.200 -0.017 0.000 2.439 13 E HA 0.345 4.703 4.350 0.014 0.000 0.279 13 E C -2.797 173.830 176.600 0.045 0.000 1.077 13 E CA -2.137 54.296 56.400 0.055 0.000 0.849 13 E CB 0.474 30.262 29.700 0.145 0.000 1.408 13 E HN -0.237 nan 8.360 nan 0.000 0.457 14 P HA -0.043 nan 4.420 nan 0.000 0.219 14 P C 0.851 178.230 177.300 0.131 0.000 1.146 14 P CA 1.787 64.970 63.100 0.139 0.000 0.808 14 P CB 0.059 31.869 31.700 0.184 0.000 0.779 15 G N -1.708 106.991 108.800 -0.168 0.000 3.575 15 G HA2 0.314 4.282 3.960 0.014 0.000 0.273 15 G HA3 0.314 4.282 3.960 0.014 0.000 0.273 15 G C -0.417 174.268 174.900 -0.358 0.000 1.053 15 G CA 0.073 44.785 45.100 -0.647 0.000 0.803 15 G HN 0.093 nan 8.290 nan 0.000 0.528 16 V N 0.957 120.778 119.914 -0.156 0.000 2.577 16 V HA 0.499 4.628 4.120 0.014 0.000 0.303 16 V C -1.208 174.751 176.094 -0.226 0.000 1.042 16 V CA -1.210 61.028 62.300 -0.103 0.000 0.872 16 V CB 2.195 34.014 31.823 -0.007 0.000 0.998 16 V HN 0.309 nan 8.190 nan 0.000 0.423 17 W N 7.100 128.104 121.300 -0.492 0.000 2.475 17 W HA 0.786 5.455 4.660 0.015 0.000 0.317 17 W C -1.748 174.644 176.519 -0.211 0.000 1.046 17 W CA -1.082 55.936 57.345 -0.545 0.000 1.215 17 W CB 1.572 30.503 29.460 -0.882 0.000 1.335 17 W HN 0.461 nan 8.180 nan 0.000 0.471 18 I N 5.207 125.713 120.570 -0.106 0.000 2.512 18 I HA 0.242 4.420 4.170 0.014 0.000 0.287 18 I C -0.695 175.374 176.117 -0.080 0.000 1.069 18 I CA -0.586 60.727 61.300 0.022 0.000 1.056 18 I CB 2.397 40.402 38.000 0.008 0.000 1.229 18 I HN 0.381 nan 8.210 nan 0.000 0.429 19 E N 5.726 125.973 120.200 0.079 0.000 2.274 19 E HA 0.396 4.754 4.350 0.014 0.000 0.269 19 E C -1.016 175.652 176.600 0.114 0.000 0.891 19 E CA -0.914 55.520 56.400 0.058 0.000 0.784 19 E CB 2.010 31.841 29.700 0.219 0.000 1.225 19 E HN 0.457 nan 8.360 nan 0.000 0.412 20 R N 4.295 124.836 120.500 0.067 0.000 2.389 20 R HA 0.273 4.622 4.340 0.014 0.000 0.295 20 R C -0.635 175.720 176.300 0.091 0.000 1.075 20 R CA -0.049 56.099 56.100 0.081 0.000 1.005 20 R CB 0.396 30.732 30.300 0.060 0.000 0.987 20 R HN 0.423 nan 8.270 nan 0.000 0.452 21 I N 4.484 125.120 120.570 0.109 0.000 2.378 21 I HA 0.470 4.648 4.170 0.014 0.000 0.291 21 I C 0.928 177.093 176.117 0.081 0.000 0.992 21 I CA 0.173 61.536 61.300 0.105 0.000 1.154 21 I CB 0.476 38.554 38.000 0.131 0.000 1.315 21 I HN 0.882 nan 8.210 nan 0.000 0.448 22 G N 4.829 113.652 108.800 0.040 0.000 2.782 22 G HA2 -0.049 3.920 3.960 0.014 0.000 0.228 22 G HA3 -0.049 3.920 3.960 0.014 0.000 0.228 22 G C 0.255 175.145 174.900 -0.017 0.000 1.372 22 G CA -0.199 44.892 45.100 -0.016 0.000 0.862 22 G HN 1.119 nan 8.290 nan 0.000 0.547 23 G N -0.643 108.115 108.800 -0.070 0.000 4.238 23 G HA2 0.500 4.469 3.960 0.014 0.000 0.292 23 G HA3 0.500 4.469 3.960 0.014 0.000 0.292 23 G C 0.478 175.305 174.900 -0.122 0.000 1.036 23 G CA 0.099 45.159 45.100 -0.067 0.000 0.812 23 G HN 0.640 nan 8.290 nan 0.000 0.489 24 R N -0.104 120.295 120.500 -0.168 0.000 2.643 24 R HA 0.380 4.729 4.340 0.014 0.000 0.270 24 R C -0.478 175.566 176.300 -0.426 0.000 1.061 24 R CA -0.144 55.752 56.100 -0.339 0.000 1.107 24 R CB 1.833 31.872 30.300 -0.435 0.000 0.999 24 R HN 0.053 nan 8.270 nan 0.000 0.460 25 V N 4.591 124.206 119.914 -0.499 0.000 2.427 25 V HA 0.413 4.542 4.120 0.014 0.000 0.286 25 V C -1.214 174.527 176.094 -0.588 0.000 1.034 25 V CA -0.428 61.657 62.300 -0.359 0.000 0.893 25 V CB 0.757 32.472 31.823 -0.180 0.000 0.982 25 V HN 0.478 nan 8.190 nan 0.000 0.452 26 F N 7.639 127.594 119.950 0.007 0.000 2.449 26 F HA 0.609 5.145 4.527 0.015 0.000 0.342 26 F C -1.647 174.164 175.800 0.019 0.000 1.127 26 F CA -2.254 55.754 58.000 0.014 0.000 0.975 26 F CB 1.469 40.477 39.000 0.012 0.000 1.146 26 F HN 0.423 nan 8.300 nan 0.000 0.444 27 P HA 0.176 nan 4.420 nan 0.000 0.271 27 P C -2.643 174.744 177.300 0.145 0.000 1.233 27 P CA -1.056 62.117 63.100 0.121 0.000 0.789 27 P CB -0.036 31.719 31.700 0.091 0.000 0.951 28 P HA 0.056 nan 4.420 nan 0.000 0.274 28 P C -0.067 177.346 177.300 0.189 0.000 1.246 28 P CA 0.063 63.244 63.100 0.136 0.000 0.795 28 P CB 0.118 31.884 31.700 0.110 0.000 1.006 29 H N -2.052 117.047 119.070 0.049 0.000 2.903 29 H HA -0.122 4.443 4.556 0.014 0.000 0.285 29 H C -0.790 174.563 175.328 0.042 0.000 1.231 29 H CA 0.227 56.301 56.048 0.043 0.000 1.135 29 H CB -1.951 27.835 29.762 0.040 0.000 1.328 29 H HN 0.245 nan 8.280 nan 0.000 0.388 30 L N 0.757 121.984 121.223 0.006 0.000 2.375 30 L HA 0.416 4.764 4.340 0.014 0.000 0.271 30 L C -1.650 175.159 176.870 -0.102 0.000 1.107 30 L CA -1.881 52.941 54.840 -0.031 0.000 0.806 30 L CB 0.851 42.917 42.059 0.012 0.000 1.146 30 L HN 0.051 nan 8.230 nan 0.000 0.447 31 P HA 0.237 nan 4.420 nan 0.000 0.274 31 P C -1.212 176.007 177.300 -0.135 0.000 1.237 31 P CA -0.372 62.677 63.100 -0.085 0.000 0.793 31 P CB 0.947 32.621 31.700 -0.044 0.000 0.977 32 A N 1.641 124.353 122.820 -0.179 0.000 2.354 32 A HA 0.656 4.985 4.320 0.014 0.000 0.321 32 A C -1.271 176.142 177.584 -0.285 0.000 1.125 32 A CA -0.675 51.146 52.037 -0.360 0.000 0.799 32 A CB 0.777 19.348 19.000 -0.715 0.000 1.293 32 A HN 0.519 nan 8.150 nan 0.000 0.452 33 L N 1.540 122.585 121.223 -0.297 0.000 2.264 33 L HA 0.625 4.973 4.340 0.014 0.000 0.287 33 L C -1.518 175.223 176.870 -0.215 0.000 1.039 33 L CA -0.188 54.555 54.840 -0.163 0.000 0.829 33 L CB -0.447 41.542 42.059 -0.117 0.000 1.211 33 L HN 0.478 nan 8.230 nan 0.000 0.427 34 F N 5.651 125.615 119.950 0.024 0.000 2.410 34 F HA 0.517 5.053 4.527 0.014 0.000 0.348 34 F C -0.016 175.814 175.800 0.050 0.000 1.106 34 F CA -0.205 57.819 58.000 0.040 0.000 1.163 34 F CB 0.941 39.976 39.000 0.059 0.000 1.129 34 F HN 0.251 nan 8.300 nan 0.000 0.516 35 L N 2.893 124.248 121.223 0.220 0.000 2.385 35 L HA 0.356 4.704 4.340 0.014 0.000 0.273 35 L C -0.489 176.471 176.870 0.150 0.000 0.990 35 L CA -1.091 53.838 54.840 0.148 0.000 0.821 35 L CB 1.866 43.974 42.059 0.082 0.000 1.279 35 L HN 0.467 nan 8.230 nan 0.000 0.412 36 D N 1.435 121.912 120.400 0.128 0.000 2.361 36 D HA 0.106 4.755 4.640 0.014 0.000 0.239 36 D C 0.682 177.035 176.300 0.090 0.000 1.200 36 D CA 0.241 54.306 54.000 0.108 0.000 0.915 36 D CB 1.406 42.260 40.800 0.091 0.000 1.170 36 D HN 0.449 nan 8.370 nan 0.000 0.444 37 R N 0.302 120.854 120.500 0.086 0.000 2.009 37 R HA 0.065 4.414 4.340 0.014 0.000 0.206 37 R C -0.294 176.034 176.300 0.046 0.000 1.356 37 R CA -0.092 56.049 56.100 0.068 0.000 1.088 37 R CB 0.043 30.393 30.300 0.084 0.000 0.959 37 R HN 0.537 nan 8.270 nan 0.000 0.469 38 D N 0.240 120.669 120.400 0.048 0.000 2.358 38 D HA 0.160 4.809 4.640 0.014 0.000 0.258 38 D C 0.560 176.875 176.300 0.025 0.000 1.223 38 D CA 1.197 55.214 54.000 0.027 0.000 0.886 38 D CB 1.205 42.022 40.800 0.028 0.000 1.120 38 D HN 0.734 nan 8.370 nan 0.000 0.482 39 G N 2.201 111.010 108.800 0.016 0.000 2.194 39 G HA2 -0.285 3.684 3.960 0.014 0.000 0.236 39 G HA3 -0.285 3.684 3.960 0.014 0.000 0.236 39 G C 0.972 175.887 174.900 0.026 0.000 0.987 39 G CA 0.564 45.675 45.100 0.018 0.000 0.635 39 G HN 0.542 nan 8.290 nan 0.000 0.520 40 T N -0.540 114.031 114.554 0.029 0.000 3.321 40 T HA 0.355 4.714 4.350 0.014 0.000 0.251 40 T C 2.257 176.969 174.700 0.020 0.000 0.999 40 T CA 0.829 62.950 62.100 0.034 0.000 1.186 40 T CB 0.111 69.011 68.868 0.053 0.000 1.163 40 T HN 0.133 nan 8.240 nan 0.000 0.399 41 I N 2.366 122.947 120.570 0.019 0.000 2.400 41 I HA 0.104 4.282 4.170 0.014 0.000 0.248 41 I C 0.875 176.991 176.117 -0.003 0.000 1.109 41 I CA 0.572 61.875 61.300 0.006 0.000 1.425 41 I CB 0.018 38.024 38.000 0.011 0.000 1.094 41 I HN 0.369 nan 8.210 nan 0.000 0.425 42 N N 0.430 119.128 118.700 -0.003 0.000 2.362 42 N HA 0.268 5.016 4.740 0.014 0.000 0.299 42 N C -0.706 174.798 175.510 -0.010 0.000 1.170 42 N CA -0.546 52.496 53.050 -0.013 0.000 0.825 42 N CB 2.297 40.769 38.487 -0.025 0.000 1.299 42 N HN -0.239 nan 8.380 nan 0.000 0.502 43 V N 0.964 120.868 119.914 -0.016 0.000 2.673 43 V HA -0.062 4.066 4.120 0.014 0.000 0.303 43 V C 0.730 176.813 176.094 -0.018 0.000 1.046 43 V CA 0.235 62.526 62.300 -0.015 0.000 1.126 43 V CB 0.169 31.981 31.823 -0.017 0.000 0.934 43 V HN 0.707 nan 8.190 nan 0.000 0.487 44 D N 2.588 122.978 120.400 -0.015 0.000 2.362 44 D HA 0.403 5.051 4.640 0.014 0.000 0.242 44 D C -0.022 176.256 176.300 -0.036 0.000 1.132 44 D CA 0.371 54.359 54.000 -0.021 0.000 0.907 44 D CB 1.384 42.175 40.800 -0.015 0.000 1.195 44 D HN 0.712 nan 8.370 nan 0.000 0.429 45 T N 1.130 115.654 114.554 -0.051 0.000 2.840 45 T HA 0.159 4.517 4.350 0.014 0.000 0.317 45 T C 0.125 174.746 174.700 -0.132 0.000 1.401 45 T CA -0.693 61.362 62.100 -0.075 0.000 1.028 45 T CB 1.129 69.964 68.868 -0.055 0.000 1.317 45 T HN 0.160 nan 8.240 nan 0.000 0.495 46 D N 0.886 121.143 120.400 -0.238 0.000 2.144 46 D HA 0.007 4.656 4.640 0.014 0.000 0.199 46 D C -0.131 175.801 176.300 -0.614 0.000 0.984 46 D CA 1.761 55.441 54.000 -0.534 0.000 0.834 46 D CB 0.076 40.340 40.800 -0.892 0.000 0.955 46 D HN 0.530 nan 8.370 nan 0.000 0.465 47 Y N -0.275 120.006 120.300 -0.031 0.000 2.705 47 Y HA 0.279 4.833 4.550 0.008 0.000 0.355 47 Y C -2.064 173.747 175.900 -0.148 0.000 1.039 47 Y CA -2.327 55.773 58.100 -0.001 0.000 1.233 47 Y CB 1.345 39.772 38.460 -0.055 0.000 1.103 47 Y HN -0.144 nan 8.280 nan 0.000 0.624 48 P HA 0.067 nan 4.420 nan 0.000 0.226 48 P C 0.509 177.419 177.300 -0.650 0.000 1.783 48 P CA 0.205 63.139 63.100 -0.277 0.000 0.980 48 P CB 0.174 31.786 31.700 -0.146 0.000 1.967 49 S N -1.744 113.598 115.700 -0.596 0.000 2.526 49 S HA 0.104 4.583 4.470 0.014 0.000 0.220 49 S C 0.486 174.918 174.600 -0.279 0.000 1.017 49 S CA -0.197 57.622 58.200 -0.635 0.000 0.930 49 S CB -0.019 62.892 63.200 -0.482 0.000 0.856 49 S HN 0.119 nan 8.310 nan 0.000 0.497 50 D N 2.614 122.898 120.400 -0.193 0.000 2.441 50 D HA 0.411 5.059 4.640 0.014 0.000 0.231 50 D C -1.992 174.244 176.300 -0.107 0.000 1.073 50 D CA -2.297 51.634 54.000 -0.115 0.000 0.850 50 D CB 2.075 42.828 40.800 -0.078 0.000 1.062 50 D HN -0.038 nan 8.370 nan 0.000 0.524 51 P HA -0.084 nan 4.420 nan 0.000 0.219 51 P C 1.034 178.296 177.300 -0.064 0.000 1.146 51 P CA 0.685 63.732 63.100 -0.087 0.000 0.808 51 P CB 0.205 31.862 31.700 -0.073 0.000 0.779 52 A N 0.274 123.063 122.820 -0.052 0.000 2.070 52 A HA -0.172 4.157 4.320 0.014 0.000 0.220 52 A C 1.983 179.543 177.584 -0.039 0.000 1.159 52 A CA 1.295 53.309 52.037 -0.039 0.000 0.656 52 A CB -0.969 18.012 19.000 -0.031 0.000 0.800 52 A HN 0.238 nan 8.150 nan 0.000 0.453 53 E N -0.530 119.642 120.200 -0.047 0.000 2.478 53 E HA 0.108 4.467 4.350 0.014 0.000 0.194 53 E C -0.217 176.355 176.600 -0.045 0.000 1.045 53 E CA -0.375 55.999 56.400 -0.043 0.000 0.868 53 E CB 0.142 29.816 29.700 -0.044 0.000 0.885 53 E HN 0.421 nan 8.360 nan 0.000 0.505 54 I N 2.320 122.858 120.570 -0.054 0.000 2.618 54 I HA 0.013 4.192 4.170 0.014 0.000 0.284 54 I C 0.043 176.136 176.117 -0.039 0.000 1.146 54 I CA 0.395 61.663 61.300 -0.054 0.000 1.425 54 I CB 0.704 38.664 38.000 -0.067 0.000 1.383 54 I HN -0.218 nan 8.210 nan 0.000 0.562 55 V N 7.465 127.358 119.914 -0.034 0.000 2.638 55 V HA 0.367 4.495 4.120 0.014 0.000 0.306 55 V C 0.225 176.305 176.094 -0.024 0.000 1.052 55 V CA -0.810 61.474 62.300 -0.026 0.000 0.885 55 V CB 2.236 34.045 31.823 -0.022 0.000 0.999 55 V HN 0.452 nan 8.190 nan 0.000 0.424 56 L N 4.059 125.270 121.223 -0.021 0.000 2.461 56 L HA 0.399 4.748 4.340 0.014 0.000 0.272 56 L C 0.715 177.576 176.870 -0.016 0.000 1.197 56 L CA -0.233 54.596 54.840 -0.019 0.000 0.836 56 L CB 0.304 42.352 42.059 -0.018 0.000 1.105 56 L HN 0.558 nan 8.230 nan 0.000 0.477 57 R N 3.127 123.619 120.500 -0.013 0.000 2.220 57 R HA 0.159 4.507 4.340 0.014 0.000 0.340 57 R C -1.643 174.648 176.300 -0.015 0.000 1.076 57 R CA -1.569 54.525 56.100 -0.011 0.000 0.920 57 R CB 0.556 30.852 30.300 -0.005 0.000 1.062 57 R HN 0.395 nan 8.270 nan 0.000 0.469 58 P HA -0.191 nan 4.420 nan 0.000 0.222 58 P C 0.154 177.440 177.300 -0.023 0.000 1.147 58 P CA 1.012 64.101 63.100 -0.020 0.000 0.790 58 P CB 0.180 31.869 31.700 -0.017 0.000 0.780 62 P HA -0.106 nan 4.420 nan 0.000 0.216 62 P C 1.485 178.723 177.300 -0.103 0.000 1.150 62 P CA 1.999 65.050 63.100 -0.082 0.000 0.837 62 P CB 0.083 31.740 31.700 -0.072 0.000 0.786 63 A N -0.648 122.105 122.820 -0.112 0.000 1.898 63 A HA -0.158 4.171 4.320 0.014 0.000 0.216 63 A C 2.189 179.694 177.584 -0.132 0.000 1.181 63 A CA 1.361 53.317 52.037 -0.135 0.000 0.620 63 A CB -1.513 17.401 19.000 -0.143 0.000 0.819 63 A HN 0.101 nan 8.150 nan 0.000 0.442 64 I N -0.165 120.329 120.570 -0.126 0.000 2.179 64 I HA -0.273 3.906 4.170 0.014 0.000 0.242 64 I C 2.992 178.985 176.117 -0.206 0.000 1.088 64 I CA 1.067 62.274 61.300 -0.155 0.000 1.357 64 I CB -0.476 37.437 38.000 -0.145 0.000 1.051 64 I HN 0.349 nan 8.210 nan 0.000 0.409 65 A N 0.600 123.311 122.820 -0.183 0.000 1.908 65 A HA -0.227 4.101 4.320 0.014 0.000 0.218 65 A C 2.400 179.896 177.584 -0.147 0.000 1.181 65 A CA 2.620 54.547 52.037 -0.184 0.000 0.627 65 A CB -1.170 17.754 19.000 -0.127 0.000 0.818 65 A HN 0.404 nan 8.150 nan 0.000 0.445 66 T N 0.200 114.682 114.554 -0.120 0.000 2.708 66 T HA -0.020 4.338 4.350 0.014 0.000 0.266 66 T C 2.241 176.889 174.700 -0.087 0.000 1.037 66 T CA 1.675 63.717 62.100 -0.096 0.000 1.146 66 T CB -0.486 68.322 68.868 -0.101 0.000 0.865 66 T HN 0.618 nan 8.240 nan 0.000 0.435 67 A N 2.051 124.808 122.820 -0.105 0.000 1.877 67 A HA -0.171 4.158 4.320 0.014 0.000 0.216 67 A C 2.137 179.693 177.584 -0.046 0.000 1.186 67 A CA 1.952 53.940 52.037 -0.080 0.000 0.620 67 A CB -0.970 17.969 19.000 -0.101 0.000 0.822 67 A HN 0.635 nan 8.150 nan 0.000 0.443 68 N N -0.712 117.915 118.700 -0.121 0.000 2.036 68 N HA -0.198 4.550 4.740 0.014 0.000 0.195 68 N C 1.981 177.515 175.510 0.040 0.000 1.037 68 N CA 1.501 54.486 53.050 -0.108 0.000 0.855 68 N CB -0.215 37.933 38.487 -0.564 0.000 1.033 68 N HN 0.433 nan 8.380 nan 0.000 0.423 69 R N 0.419 120.911 120.500 -0.015 0.000 2.148 69 R HA 0.035 4.384 4.340 0.014 0.000 0.227 69 R C 1.927 178.246 176.300 0.032 0.000 1.103 69 R CA 0.924 57.035 56.100 0.019 0.000 0.983 69 R CB -0.093 30.201 30.300 -0.011 0.000 0.874 69 R HN 0.225 nan 8.270 nan 0.000 0.451 70 A N 0.164 122.997 122.820 0.023 0.000 2.206 70 A HA 0.156 4.484 4.320 0.014 0.000 0.211 70 A C 1.390 179.016 177.584 0.071 0.000 1.158 70 A CA 0.804 52.859 52.037 0.030 0.000 0.761 70 A CB -0.119 18.883 19.000 0.004 0.000 0.801 70 A HN 0.432 nan 8.150 nan 0.000 0.473 71 G N -0.862 108.011 108.800 0.122 0.000 2.176 71 G HA2 -0.190 3.779 3.960 0.014 0.000 0.252 71 G HA3 -0.190 3.779 3.960 0.014 0.000 0.252 71 G C -0.101 174.981 174.900 0.302 0.000 1.024 71 G CA 0.261 45.487 45.100 0.209 0.000 0.755 71 G HN 0.302 nan 8.290 nan 0.000 0.507 72 I N 1.899 122.574 120.570 0.175 0.000 2.315 72 I HA 0.324 4.503 4.170 0.014 0.000 0.291 72 I C -1.662 174.394 176.117 -0.102 0.000 1.006 72 I CA -3.306 58.009 61.300 0.024 0.000 1.265 72 I CB 0.959 38.938 38.000 -0.035 0.000 1.387 72 I HN -0.075 nan 8.210 nan 0.000 0.475 73 P HA 0.083 nan 4.420 nan 0.000 0.268 73 P C -0.495 176.580 177.300 -0.374 0.000 1.205 73 P CA -0.064 62.581 63.100 -0.758 0.000 0.771 73 P CB 0.906 31.910 31.700 -1.160 0.000 0.858 74 V N 4.402 124.187 119.914 -0.214 0.000 2.347 74 V HA 0.221 4.349 4.120 0.014 0.000 0.280 74 V C 0.330 176.345 176.094 -0.131 0.000 1.021 74 V CA -0.535 61.674 62.300 -0.152 0.000 0.847 74 V CB 1.712 33.498 31.823 -0.063 0.000 0.990 74 V HN 0.255 nan 8.190 nan 0.000 0.444 75 V N 5.943 125.746 119.914 -0.185 0.000 2.378 75 V HA 0.380 4.508 4.120 0.014 0.000 0.288 75 V C -0.041 176.102 176.094 0.080 0.000 1.016 75 V CA -0.669 61.575 62.300 -0.092 0.000 0.840 75 V CB 1.895 33.561 31.823 -0.262 0.000 0.994 75 V HN 0.598 nan 8.190 nan 0.000 0.431 76 V N 6.123 126.112 119.914 0.125 0.000 2.461 76 V HA 0.389 4.517 4.120 0.014 0.000 0.275 76 V C 0.061 176.280 176.094 0.208 0.000 1.047 76 V CA -0.295 62.101 62.300 0.160 0.000 0.955 76 V CB 1.569 33.478 31.823 0.143 0.000 0.988 76 V HN 0.747 nan 8.190 nan 0.000 0.471 77 V N 1.879 121.919 119.914 0.210 0.000 2.409 77 V HA 0.786 4.914 4.120 0.014 0.000 0.290 77 V C -0.388 175.790 176.094 0.141 0.000 1.017 77 V CA -0.270 62.142 62.300 0.187 0.000 0.841 77 V CB 1.395 33.327 31.823 0.181 0.000 1.003 77 V HN 0.826 nan 8.190 nan 0.000 0.426 78 T N 3.542 118.174 114.554 0.131 0.000 2.881 78 T HA 0.503 4.862 4.350 0.014 0.000 0.290 78 T C -0.726 174.019 174.700 0.075 0.000 1.000 78 T CA -0.469 61.699 62.100 0.114 0.000 0.978 78 T CB 1.383 70.346 68.868 0.158 0.000 0.997 78 T HN 0.756 nan 8.240 nan 0.000 0.443 79 N N 4.114 122.852 118.700 0.063 0.000 2.472 79 N HA 0.292 5.040 4.740 0.014 0.000 0.277 79 N C -0.318 175.199 175.510 0.011 0.000 1.081 79 N CA -0.289 52.783 53.050 0.037 0.000 0.973 79 N CB 1.181 39.702 38.487 0.057 0.000 1.105 79 N HN 0.551 nan 8.380 nan 0.000 0.470 80 Q N 0.794 120.551 119.800 -0.073 0.000 2.773 80 Q HA 0.123 4.471 4.340 0.014 0.000 0.373 80 Q C 0.632 176.475 176.000 -0.261 0.000 0.940 80 Q CA -0.154 55.573 55.803 -0.127 0.000 1.015 80 Q CB 0.368 28.948 28.738 -0.265 0.000 1.349 80 Q HN 0.701 nan 8.270 nan 0.000 0.413 81 S N -1.385 114.211 115.700 -0.173 0.000 2.442 81 S HA -0.106 4.372 4.470 0.014 0.000 0.236 81 S C 1.761 176.112 174.600 -0.416 0.000 1.007 81 S CA 1.146 59.191 58.200 -0.258 0.000 0.965 81 S CB -0.097 62.914 63.200 -0.315 0.000 0.773 81 S HN 0.552 nan 8.310 nan 0.000 0.504 82 G N 1.826 110.397 108.800 -0.382 0.000 2.462 82 G HA2 -0.070 3.898 3.960 0.014 0.000 0.220 82 G HA3 -0.070 3.898 3.960 0.014 0.000 0.220 82 G C 1.309 175.616 174.900 -0.987 0.000 1.121 82 G CA 0.914 45.707 45.100 -0.511 0.000 0.758 82 G HN 0.605 nan 8.290 nan 0.000 0.559 83 I N 1.151 121.075 120.570 -1.077 0.000 2.202 83 I HA -0.140 4.038 4.170 0.014 0.000 0.242 83 I C 3.260 179.013 176.117 -0.607 0.000 1.091 83 I CA 0.989 61.714 61.300 -0.959 0.000 1.368 83 I CB -0.254 37.066 38.000 -1.132 0.000 1.058 83 I HN 0.226 nan 8.210 nan 0.000 0.410 84 A N 0.892 123.427 122.820 -0.476 0.000 1.972 84 A HA -0.172 4.157 4.320 0.014 0.000 0.219 84 A C 2.265 179.657 177.584 -0.320 0.000 1.169 84 A CA 1.414 53.279 52.037 -0.288 0.000 0.635 84 A CB -0.538 18.381 19.000 -0.135 0.000 0.810 84 A HN 0.375 nan 8.150 nan 0.000 0.446 85 R N -1.529 118.664 120.500 -0.511 0.000 2.310 85 R HA 0.220 4.569 4.340 0.014 0.000 0.202 85 R C 1.297 177.202 176.300 -0.659 0.000 0.933 85 R CA 0.522 56.221 56.100 -0.668 0.000 1.054 85 R CB -0.063 29.568 30.300 -1.114 0.000 0.985 85 R HN 0.666 nan 8.270 nan 0.000 0.489 86 G N 0.212 108.722 108.800 -0.484 0.000 2.159 86 G HA2 -0.302 3.666 3.960 0.014 0.000 0.256 86 G HA3 -0.302 3.666 3.960 0.014 0.000 0.256 86 G C 0.375 175.218 174.900 -0.095 0.000 0.977 86 G CA 0.164 45.114 45.100 -0.251 0.000 0.652 86 G HN 0.291 nan 8.290 nan 0.000 0.531 87 Y N -0.307 119.906 120.300 -0.145 0.000 2.373 87 Y HA 0.384 4.938 4.550 0.008 0.000 0.293 87 Y C 1.458 177.448 175.900 0.150 0.000 1.129 87 Y CA 0.643 58.743 58.100 0.000 0.000 1.226 87 Y CB -0.484 38.085 38.460 0.181 0.000 1.000 87 Y HN 0.757 nan 8.280 nan 0.000 0.549 88 F N -3.555 116.426 119.950 0.053 0.000 2.926 88 F HA 0.735 5.270 4.527 0.013 0.000 0.321 88 F C -0.128 175.610 175.800 -0.103 0.000 1.168 88 F CA -1.704 56.290 58.000 -0.011 0.000 0.890 88 F CB 0.597 39.604 39.000 0.011 0.000 1.357 88 F HN -0.212 nan 8.300 nan 0.000 0.468 89 G N -0.864 108.003 108.800 0.111 0.000 3.140 89 G HA2 0.387 4.355 3.960 0.014 0.000 0.271 89 G HA3 0.387 4.355 3.960 0.014 0.000 0.271 89 G C -1.094 173.827 174.900 0.035 0.000 1.370 89 G CA -0.871 44.192 45.100 -0.063 0.000 1.014 89 G HN 0.874 nan 8.290 nan 0.000 0.541 90 W N 0.212 121.559 121.300 0.077 0.000 2.392 90 W HA -0.059 4.612 4.660 0.018 0.000 0.279 90 W C 2.977 179.437 176.519 -0.097 0.000 1.225 90 W CA 1.293 58.629 57.345 -0.014 0.000 1.233 90 W CB 0.200 29.632 29.460 -0.047 0.000 1.122 90 W HN 0.550 nan 8.180 nan 0.000 0.561 91 S N 0.073 115.950 115.700 0.295 0.000 2.368 91 S HA -0.136 4.343 4.470 0.014 0.000 0.224 91 S C 1.954 176.684 174.600 0.217 0.000 1.029 91 S CA 1.085 59.485 58.200 0.333 0.000 0.988 91 S CB -0.990 62.437 63.200 0.378 0.000 0.838 91 S HN 0.165 nan 8.310 nan 0.000 0.462 92 A N 1.431 124.370 122.820 0.197 0.000 1.898 92 A HA 0.073 4.401 4.320 0.014 0.000 0.216 92 A C 1.954 179.554 177.584 0.028 0.000 1.181 92 A CA 1.394 53.488 52.037 0.094 0.000 0.620 92 A CB -1.124 17.932 19.000 0.094 0.000 0.819 92 A HN 0.548 nan 8.150 nan 0.000 0.442 93 F N 1.223 121.174 119.950 0.002 0.000 2.126 93 F HA -0.148 4.387 4.527 0.014 0.000 0.299 93 F C 2.481 178.168 175.800 -0.187 0.000 1.096 93 F CA 1.306 59.243 58.000 -0.104 0.000 1.255 93 F CB -0.486 38.471 39.000 -0.072 0.000 0.997 93 F HN 0.251 nan 8.300 nan 0.000 0.479 94 A N 0.467 123.217 122.820 -0.116 0.000 1.908 94 A HA -0.096 4.233 4.320 0.014 0.000 0.218 94 A C 2.440 179.961 177.584 -0.104 0.000 1.181 94 A CA 2.040 54.031 52.037 -0.077 0.000 0.627 94 A CB -1.627 17.578 19.000 0.341 0.000 0.818 94 A HN 0.545 nan 8.150 nan 0.000 0.445 95 A N -0.740 122.050 122.820 -0.050 0.000 1.877 95 A HA 0.020 4.349 4.320 0.014 0.000 0.216 95 A C 2.258 179.759 177.584 -0.139 0.000 1.186 95 A CA 1.808 53.811 52.037 -0.056 0.000 0.620 95 A CB -0.921 18.067 19.000 -0.019 0.000 0.822 95 A HN 0.384 nan 8.150 nan 0.000 0.443 96 V N 0.489 120.270 119.914 -0.221 0.000 2.307 96 V HA -0.233 3.895 4.120 0.014 0.000 0.245 96 V C 2.402 178.314 176.094 -0.304 0.000 1.045 96 V CA 2.319 64.469 62.300 -0.251 0.000 1.024 96 V CB -1.047 30.602 31.823 -0.289 0.000 0.651 96 V HN 0.691 nan 8.190 nan 0.000 0.449 97 N N 0.654 119.038 118.700 -0.526 0.000 2.120 97 N HA -0.111 4.638 4.740 0.014 0.000 0.188 97 N C 1.849 177.208 175.510 -0.252 0.000 1.024 97 N CA 1.504 54.240 53.050 -0.522 0.000 0.852 97 N CB -0.513 37.365 38.487 -1.014 0.000 1.003 97 N HN 0.412 nan 8.380 nan 0.000 0.424 98 G N 0.099 108.786 108.800 -0.188 0.000 2.440 98 G HA2 -0.308 3.661 3.960 0.014 0.000 0.218 98 G HA3 -0.308 3.661 3.960 0.014 0.000 0.218 98 G C 1.707 176.573 174.900 -0.057 0.000 1.154 98 G CA 0.937 45.996 45.100 -0.069 0.000 0.767 98 G HN 0.271 nan 8.290 nan 0.000 0.552 99 R N 0.358 120.810 120.500 -0.080 0.000 2.096 99 R HA 0.015 4.364 4.340 0.014 0.000 0.235 99 R C 2.564 178.832 176.300 -0.055 0.000 1.127 99 R CA 1.459 57.523 56.100 -0.060 0.000 0.968 99 R CB -0.957 29.301 30.300 -0.069 0.000 0.861 99 R HN 0.220 nan 8.270 nan 0.000 0.440 100 V N 0.886 120.754 119.914 -0.077 0.000 2.295 100 V HA -0.245 3.884 4.120 0.014 0.000 0.246 100 V C 2.337 178.415 176.094 -0.026 0.000 1.049 100 V CA 1.992 64.259 62.300 -0.056 0.000 1.024 100 V CB -0.477 31.302 31.823 -0.073 0.000 0.648 100 V HN 0.309 nan 8.190 nan 0.000 0.447 101 L N -0.161 121.050 121.223 -0.019 0.000 2.083 101 L HA -0.178 4.171 4.340 0.014 0.000 0.209 101 L C 2.633 179.518 176.870 0.026 0.000 1.083 101 L CA 1.736 56.587 54.840 0.019 0.000 0.752 101 L CB -0.635 41.446 42.059 0.036 0.000 0.899 101 L HN 0.396 nan 8.230 nan 0.000 0.433 102 E N 1.089 121.294 120.200 0.010 0.000 2.077 102 E HA -0.193 4.165 4.350 0.014 0.000 0.193 102 E C 2.180 178.786 176.600 0.011 0.000 0.989 102 E CA 1.390 57.798 56.400 0.013 0.000 0.800 102 E CB -0.298 29.404 29.700 0.003 0.000 0.746 102 E HN 0.377 nan 8.360 nan 0.000 0.452 103 L N -0.039 121.184 121.223 -0.001 0.000 2.083 103 L HA -0.151 4.197 4.340 0.014 0.000 0.209 103 L C 2.562 179.434 176.870 0.003 0.000 1.083 103 L CA 0.894 55.732 54.840 -0.003 0.000 0.752 103 L CB -0.414 41.637 42.059 -0.013 0.000 0.899 103 L HN 0.211 nan 8.230 nan 0.000 0.433 104 L N -0.664 120.564 121.223 0.009 0.000 2.046 104 L HA -0.221 4.128 4.340 0.014 0.000 0.208 104 L C 2.845 179.735 176.870 0.035 0.000 1.077 104 L CA 1.154 56.002 54.840 0.013 0.000 0.747 104 L CB -0.535 41.536 42.059 0.020 0.000 0.896 104 L HN 0.262 nan 8.230 nan 0.000 0.432 105 R N 0.627 121.161 120.500 0.056 0.000 2.091 105 R HA -0.213 4.136 4.340 0.014 0.000 0.238 105 R C 2.028 178.358 176.300 0.050 0.000 1.136 105 R CA 1.789 57.934 56.100 0.075 0.000 0.959 105 R CB -0.110 30.229 30.300 0.065 0.000 0.856 105 R HN 0.436 nan 8.270 nan 0.000 0.437 106 E N -0.274 119.944 120.200 0.029 0.000 2.268 106 E HA -0.141 4.217 4.350 0.014 0.000 0.195 106 E C 1.245 177.853 176.600 0.013 0.000 0.995 106 E CA 0.688 57.098 56.400 0.018 0.000 0.836 106 E CB 0.170 29.876 29.700 0.009 0.000 0.763 106 E HN 0.335 nan 8.360 nan 0.000 0.491 107 E N -0.523 119.683 120.200 0.009 0.000 2.479 107 E HA 0.044 4.402 4.350 0.014 0.000 0.193 107 E C 1.004 177.602 176.600 -0.002 0.000 1.049 107 E CA 0.491 56.889 56.400 -0.003 0.000 0.870 107 E CB 0.859 30.550 29.700 -0.016 0.000 0.944 107 E HN 0.334 nan 8.360 nan 0.000 0.492 108 G N 1.398 110.212 108.800 0.023 0.000 2.147 108 G HA2 -0.265 3.704 3.960 0.014 0.000 0.244 108 G HA3 -0.265 3.704 3.960 0.014 0.000 0.244 108 G C 0.396 175.306 174.900 0.018 0.000 1.005 108 G CA 0.538 45.664 45.100 0.044 0.000 0.713 108 G HN 0.290 nan 8.290 nan 0.000 0.515 109 V N -2.406 117.496 119.914 -0.020 0.000 3.074 109 V HA 1.029 5.158 4.120 0.014 0.000 0.314 109 V C -0.209 175.842 176.094 -0.072 0.000 1.117 109 V CA -1.069 61.098 62.300 -0.220 0.000 1.014 109 V CB 2.010 33.695 31.823 -0.229 0.000 1.057 109 V HN 1.305 nan 8.190 nan 0.000 0.438 110 F N 0.854 120.815 119.950 0.018 0.000 2.711 110 F HA 0.951 5.486 4.527 0.014 0.000 0.313 110 F C -0.552 175.268 175.800 0.033 0.000 1.141 110 F CA -0.739 57.278 58.000 0.028 0.000 0.941 110 F CB 1.129 40.153 39.000 0.039 0.000 1.349 110 F HN 0.740 nan 8.300 nan 0.000 0.464 111 V N -1.844 118.255 119.914 0.309 0.000 3.113 111 V HA 0.779 4.907 4.120 0.014 0.000 0.316 111 V C -1.234 175.011 176.094 0.252 0.000 1.125 111 V CA -0.508 61.920 62.300 0.213 0.000 1.026 111 V CB 2.034 33.927 31.823 0.116 0.000 1.080 111 V HN 0.883 nan 8.190 nan 0.000 0.444 115 L N 3.780 125.166 121.223 0.273 0.000 2.365 115 L HA 1.028 5.377 4.340 0.014 0.000 0.273 115 L C 0.140 177.125 176.870 0.192 0.000 1.000 115 L CA -0.336 54.652 54.840 0.246 0.000 0.819 115 L CB 2.065 44.239 42.059 0.192 0.000 1.284 115 L HN 0.887 nan 8.230 nan 0.000 0.418 116 A N 1.337 124.241 122.820 0.141 0.000 2.486 116 A HA 0.753 5.081 4.320 0.014 0.000 0.300 116 A C -1.470 176.179 177.584 0.110 0.000 1.048 116 A CA -0.593 51.468 52.037 0.039 0.000 0.696 116 A CB 1.826 20.647 19.000 -0.298 0.000 1.278 116 A HN 0.750 nan 8.150 nan 0.000 0.405 117 C N 2.099 121.439 119.300 0.066 0.000 2.364 117 C HA 0.693 5.161 4.460 0.014 0.000 0.324 117 C C 1.280 176.215 174.990 -0.092 0.000 1.234 117 C CA 0.329 59.357 59.018 0.018 0.000 1.417 117 C CB 0.390 28.165 27.740 0.059 0.000 2.101 117 C HN 1.250 nan 8.230 nan 0.000 0.466 118 A N 4.221 126.897 122.820 -0.239 0.000 2.081 118 A HA 0.226 4.554 4.320 0.014 0.000 0.214 118 A C 0.306 177.738 177.584 -0.254 0.000 1.158 118 A CA 0.513 52.310 52.037 -0.400 0.000 0.724 118 A CB -0.320 18.337 19.000 -0.570 0.000 0.826 118 A HN 0.859 nan 8.150 nan 0.000 0.463 119 Y N 0.754 121.014 120.300 -0.066 0.000 2.610 119 Y HA 0.342 4.899 4.550 0.013 0.000 0.332 119 Y C 0.705 176.630 175.900 0.042 0.000 1.201 119 Y CA 0.365 58.440 58.100 -0.041 0.000 1.465 119 Y CB 0.042 38.458 38.460 -0.074 0.000 1.283 119 Y HN 0.366 nan 8.280 nan 0.000 0.563 120 H N 1.956 121.078 119.070 0.087 0.000 3.046 120 H HA 0.137 4.700 4.556 0.011 0.000 0.363 120 H C 0.357 175.690 175.328 0.008 0.000 1.203 120 H CA -0.496 55.566 56.048 0.022 0.000 1.169 120 H CB 1.768 31.504 29.762 -0.043 0.000 1.851 120 H HN 0.707 nan 8.280 nan 0.000 0.546 121 E N 2.576 122.575 120.200 -0.334 0.000 2.160 121 E HA -0.065 4.294 4.350 0.014 0.000 0.195 121 E C 1.152 177.759 176.600 0.012 0.000 0.991 121 E CA 1.616 57.922 56.400 -0.156 0.000 0.810 121 E CB -0.035 29.529 29.700 -0.227 0.000 0.742 121 E HN 0.421 nan 8.360 nan 0.000 0.466 122 A N 0.951 123.914 122.820 0.239 0.000 2.370 122 A HA 0.439 4.767 4.320 0.014 0.000 0.238 122 A C 1.158 178.802 177.584 0.100 0.000 1.289 122 A CA 0.082 52.242 52.037 0.204 0.000 0.885 122 A CB -0.554 18.599 19.000 0.255 0.000 0.961 122 A HN 0.314 nan 8.150 nan 0.000 0.499 123 G N -1.031 107.820 108.800 0.086 0.000 2.651 123 G HA2 0.440 4.409 3.960 0.014 0.000 0.260 123 G HA3 0.440 4.409 3.960 0.014 0.000 0.260 123 G C -0.542 174.338 174.900 -0.033 0.000 1.216 123 G CA -0.112 44.973 45.100 -0.025 0.000 0.913 123 G HN 0.287 nan 8.290 nan 0.000 0.535 124 V N 0.711 120.587 119.914 -0.064 0.000 2.483 124 V HA 0.772 4.900 4.120 0.014 0.000 0.297 124 V C 0.774 176.850 176.094 -0.030 0.000 1.027 124 V CA 0.731 63.006 62.300 -0.041 0.000 0.855 124 V CB 0.352 32.145 31.823 -0.050 0.000 0.995 124 V HN 1.879 nan 8.190 nan 0.000 0.424 125 G N 6.965 115.759 108.800 -0.010 0.000 2.500 125 G HA2 -0.070 3.899 3.960 0.014 0.000 0.209 125 G HA3 -0.070 3.899 3.960 0.014 0.000 0.209 125 G C -2.006 172.905 174.900 0.018 0.000 1.283 125 G CA -0.087 45.014 45.100 0.002 0.000 0.960 125 G HN 0.510 nan 8.290 nan 0.000 0.528 126 P HA 0.055 nan 4.420 nan 0.000 0.225 126 P C 1.830 179.189 177.300 0.099 0.000 1.148 126 P CA 0.974 64.106 63.100 0.054 0.000 0.779 126 P CB -0.013 31.723 31.700 0.061 0.000 0.780 127 L N -0.898 120.392 121.223 0.112 0.000 2.599 127 L HA 0.141 4.489 4.340 0.014 0.000 0.230 127 L C 1.657 178.642 176.870 0.191 0.000 1.141 127 L CA 0.060 55.030 54.840 0.217 0.000 0.877 127 L CB -0.593 41.517 42.059 0.084 0.000 1.009 127 L HN -0.130 nan 8.230 nan 0.000 0.447 128 A N 0.935 123.805 122.820 0.083 0.000 2.810 128 A HA 0.267 4.596 4.320 0.014 0.000 0.247 128 A C 0.529 178.127 177.584 0.023 0.000 1.576 128 A CA -0.195 51.874 52.037 0.053 0.000 1.294 128 A CB -1.123 17.890 19.000 0.023 0.000 0.976 128 A HN 0.274 nan 8.150 nan 0.000 0.631 129 I N 1.457 122.039 120.570 0.020 0.000 2.379 129 I HA 0.140 4.319 4.170 0.014 0.000 0.290 129 I C -1.157 174.944 176.117 -0.027 0.000 1.063 129 I CA -1.663 59.597 61.300 -0.067 0.000 1.351 129 I CB 1.559 39.391 38.000 -0.280 0.000 1.410 129 I HN 0.259 nan 8.210 nan 0.000 0.505 130 P HA -0.067 nan 4.420 nan 0.000 0.224 130 P C 0.346 177.608 177.300 -0.064 0.000 1.157 130 P CA 1.113 64.168 63.100 -0.074 0.000 0.799 130 P CB 0.346 32.001 31.700 -0.076 0.000 0.809 131 D N -0.976 119.402 120.400 -0.037 0.000 2.945 131 D HA 0.041 4.689 4.640 0.014 0.000 0.369 131 D C -0.479 175.812 176.300 -0.015 0.000 1.294 131 D CA -0.532 53.450 54.000 -0.030 0.000 0.778 131 D CB -0.655 40.114 40.800 -0.053 0.000 1.188 131 D HN -0.000 nan 8.370 nan 0.000 0.479 132 H N 0.967 120.006 119.070 -0.052 0.000 2.848 132 H HA 0.201 4.765 4.556 0.014 0.000 0.341 132 H C -2.062 173.269 175.328 0.006 0.000 1.060 132 H CA -0.940 55.078 56.048 -0.050 0.000 1.444 132 H CB 0.947 30.692 29.762 -0.028 0.000 1.446 132 H HN 0.129 nan 8.280 nan 0.000 0.583 136 K N 5.195 125.630 120.400 0.059 0.000 2.489 136 K HA 0.063 4.392 4.320 0.014 0.000 0.278 136 K C -1.549 175.064 176.600 0.021 0.000 1.000 136 K CA -1.056 55.245 56.287 0.024 0.000 1.012 136 K CB 0.728 33.241 32.500 0.021 0.000 0.903 136 K HN 0.385 nan 8.250 nan 0.000 0.485 137 P HA -0.083 nan 4.420 nan 0.000 0.245 137 P C -0.637 176.638 177.300 -0.042 0.000 1.212 137 P CA 0.426 63.508 63.100 -0.030 0.000 0.774 137 P CB 0.261 31.937 31.700 -0.041 0.000 0.999 138 N N 2.404 121.091 118.700 -0.022 0.000 2.454 138 N HA 0.025 4.773 4.740 0.014 0.000 0.254 138 N C -1.494 173.997 175.510 -0.032 0.000 1.228 138 N CA -0.992 52.041 53.050 -0.028 0.000 0.900 138 N CB 0.258 38.738 38.487 -0.011 0.000 1.089 138 N HN 0.214 nan 8.380 nan 0.000 0.449 139 P HA 0.057 nan 4.420 nan 0.000 0.255 139 P C 0.719 177.988 177.300 -0.052 0.000 1.301 139 P CA 0.004 63.058 63.100 -0.077 0.000 0.817 139 P CB -0.020 31.626 31.700 -0.090 0.000 1.259 143 V N 0.591 120.494 119.914 -0.018 0.000 2.343 143 V HA -0.232 3.896 4.120 0.014 0.000 0.247 143 V C 2.489 178.624 176.094 0.069 0.000 1.051 143 V CA 2.377 64.695 62.300 0.029 0.000 1.036 143 V CB -0.216 31.613 31.823 0.010 0.000 0.654 143 V HN 0.519 nan 8.190 nan 0.000 0.451 144 E N 0.812 121.057 120.200 0.074 0.000 2.047 144 E HA -0.157 4.201 4.350 0.014 0.000 0.191 144 E C 2.152 178.818 176.600 0.110 0.000 0.987 144 E CA 1.636 58.087 56.400 0.086 0.000 0.799 144 E CB -0.536 29.216 29.700 0.087 0.000 0.752 144 E HN 0.489 nan 8.360 nan 0.000 0.449 145 A N 0.292 123.208 122.820 0.160 0.000 1.908 145 A HA -0.093 4.236 4.320 0.014 0.000 0.218 145 A C 2.473 180.151 177.584 0.156 0.000 1.181 145 A CA 1.919 54.067 52.037 0.185 0.000 0.627 145 A CB -1.441 17.760 19.000 0.336 0.000 0.818 145 A HN 0.424 nan 8.150 nan 0.000 0.445 146 G N -0.300 108.614 108.800 0.189 0.000 2.446 146 G HA2 -0.273 3.696 3.960 0.014 0.000 0.217 146 G HA3 -0.273 3.696 3.960 0.014 0.000 0.217 146 G C 1.693 176.652 174.900 0.098 0.000 1.168 146 G CA 1.215 46.402 45.100 0.145 0.000 0.771 146 G HN 0.589 nan 8.290 nan 0.000 0.551 147 K N -0.009 120.444 120.400 0.087 0.000 2.026 147 K HA -0.033 4.296 4.320 0.014 0.000 0.208 147 K C 2.773 179.412 176.600 0.065 0.000 1.048 147 K CA 1.074 57.402 56.287 0.070 0.000 0.929 147 K CB -0.167 32.369 32.500 0.059 0.000 0.713 147 K HN 0.165 nan 8.250 nan 0.000 0.439 148 R N 0.450 120.990 120.500 0.066 0.000 2.092 148 R HA -0.014 4.334 4.340 0.014 0.000 0.231 148 R C 1.822 178.157 176.300 0.058 0.000 1.119 148 R CA 0.965 57.100 56.100 0.058 0.000 0.970 148 R CB -0.062 30.273 30.300 0.058 0.000 0.864 148 R HN 0.155 nan 8.270 nan 0.000 0.440 149 L N -0.089 121.166 121.223 0.053 0.000 2.667 149 L HA 0.323 4.672 4.340 0.014 0.000 0.232 149 L C 0.387 177.290 176.870 0.055 0.000 1.138 149 L CA -0.259 54.607 54.840 0.042 0.000 0.921 149 L CB 0.455 42.499 42.059 -0.025 0.000 1.180 149 L HN 0.126 nan 8.230 nan 0.000 0.487 150 A N 0.905 123.767 122.820 0.070 0.000 2.687 150 A HA -0.209 4.119 4.320 0.014 0.000 0.299 150 A C 0.329 177.967 177.584 0.090 0.000 1.497 150 A CA 0.486 52.578 52.037 0.092 0.000 0.751 150 A CB -2.352 16.709 19.000 0.102 0.000 1.048 150 A HN 0.361 nan 8.150 nan 0.000 0.464 151 L N -0.063 121.194 121.223 0.057 0.000 2.452 151 L HA 0.279 4.627 4.340 0.014 0.000 0.267 151 L C 0.925 177.781 176.870 -0.023 0.000 1.188 151 L CA -0.301 54.544 54.840 0.009 0.000 0.821 151 L CB 0.418 42.493 42.059 0.027 0.000 1.102 151 L HN 0.499 nan 8.230 nan 0.000 0.470 152 D N 2.216 122.517 120.400 -0.164 0.000 2.453 152 D HA 0.148 4.796 4.640 0.014 0.000 0.223 152 D C 0.900 177.169 176.300 -0.052 0.000 1.183 152 D CA 0.005 53.846 54.000 -0.265 0.000 0.933 152 D CB 0.760 41.237 40.800 -0.538 0.000 1.038 152 D HN 0.397 nan 8.370 nan 0.000 0.513 153 L N 2.495 123.740 121.223 0.036 0.000 2.141 153 L HA -0.196 4.153 4.340 0.014 0.000 0.209 153 L C 1.993 178.921 176.870 0.097 0.000 1.094 153 L CA 0.860 55.768 54.840 0.114 0.000 0.763 153 L CB -0.091 42.033 42.059 0.108 0.000 0.908 153 L HN 0.313 nan 8.230 nan 0.000 0.437 154 Q N -0.094 119.742 119.800 0.060 0.000 2.224 154 Q HA -0.124 4.224 4.340 0.014 0.000 0.203 154 Q C 1.926 177.966 176.000 0.066 0.000 0.970 154 Q CA 1.242 57.085 55.803 0.067 0.000 0.865 154 Q CB -0.077 28.695 28.738 0.057 0.000 0.922 154 Q HN 0.382 nan 8.270 nan 0.000 0.445 155 R N -0.460 120.064 120.500 0.040 0.000 2.334 155 R HA 0.264 4.612 4.340 0.014 0.000 0.216 155 R C 0.147 176.487 176.300 0.067 0.000 0.905 155 R CA -0.087 56.037 56.100 0.040 0.000 1.064 155 R CB 0.601 30.902 30.300 0.001 0.000 1.046 155 R HN -0.002 nan 8.270 nan 0.000 0.508 156 S N 0.850 116.615 115.700 0.108 0.000 2.600 156 S HA 0.340 4.818 4.470 0.014 0.000 0.265 156 S C 0.098 174.828 174.600 0.217 0.000 1.325 156 S CA -0.175 58.123 58.200 0.163 0.000 1.002 156 S CB 0.817 64.199 63.200 0.303 0.000 0.921 156 S HN 0.095 nan 8.310 nan 0.000 0.554 157 L N 1.537 122.904 121.223 0.240 0.000 2.341 157 L HA 0.700 5.049 4.340 0.014 0.000 0.267 157 L C -0.618 176.465 176.870 0.355 0.000 1.009 157 L CA -0.657 54.354 54.840 0.285 0.000 0.819 157 L CB 1.576 43.764 42.059 0.216 0.000 1.323 157 L HN 0.537 nan 8.230 nan 0.000 0.425 158 I N 1.163 121.948 120.570 0.359 0.000 2.647 158 I HA 0.631 4.810 4.170 0.014 0.000 0.295 158 I C -1.403 174.901 176.117 0.312 0.000 1.078 158 I CA -0.639 60.860 61.300 0.332 0.000 1.048 158 I CB 2.306 40.462 38.000 0.259 0.000 1.239 158 I HN 0.253 nan 8.210 nan 0.000 0.421 159 V N 6.064 126.125 119.914 0.245 0.000 2.588 159 V HA 0.957 5.086 4.120 0.014 0.000 0.304 159 V C 0.104 176.297 176.094 0.164 0.000 1.042 159 V CA -0.275 62.156 62.300 0.219 0.000 0.877 159 V CB 1.186 33.099 31.823 0.151 0.000 0.996 159 V HN 0.965 nan 8.190 nan 0.000 0.425 160 G N 2.280 111.170 108.800 0.151 0.000 2.608 160 G HA2 0.526 4.494 3.960 0.014 0.000 0.291 160 G HA3 0.526 4.494 3.960 0.014 0.000 0.291 160 G C -0.618 174.339 174.900 0.096 0.000 1.425 160 G CA 0.128 45.294 45.100 0.111 0.000 0.787 160 G HN 0.607 nan 8.290 nan 0.000 0.484 161 D N -0.928 119.515 120.400 0.072 0.000 2.395 161 D HA 0.150 4.798 4.640 0.014 0.000 0.213 161 D C 0.269 176.598 176.300 0.049 0.000 1.110 161 D CA 0.209 54.244 54.000 0.059 0.000 0.835 161 D CB 0.502 41.329 40.800 0.045 0.000 0.965 161 D HN 0.265 nan 8.370 nan 0.000 0.505 162 K N 0.126 120.557 120.400 0.051 0.000 2.318 162 K HA 0.266 4.595 4.320 0.014 0.000 0.249 162 K C 0.422 177.045 176.600 0.039 0.000 0.942 162 K CA -0.917 55.394 56.287 0.040 0.000 0.808 162 K CB 2.690 35.212 32.500 0.037 0.000 1.189 162 K HN -0.199 nan 8.250 nan 0.000 0.428 163 L N 2.789 124.029 121.223 0.028 0.000 2.127 163 L HA -0.185 4.163 4.340 0.014 0.000 0.211 163 L C 1.937 178.811 176.870 0.006 0.000 1.089 163 L CA 2.056 56.907 54.840 0.020 0.000 0.757 163 L CB -0.539 41.525 42.059 0.010 0.000 0.899 163 L HN 0.907 nan 8.230 nan 0.000 0.434 164 A N -1.151 121.674 122.820 0.008 0.000 2.024 164 A HA -0.150 4.178 4.320 0.014 0.000 0.220 164 A C 1.216 178.796 177.584 -0.006 0.000 1.164 164 A CA 1.277 53.312 52.037 -0.003 0.000 0.643 164 A CB -0.781 18.226 19.000 0.012 0.000 0.806 164 A HN 0.508 nan 8.150 nan 0.000 0.451 168 A N 1.222 123.955 122.820 -0.146 0.000 1.902 168 A HA -0.035 4.293 4.320 0.014 0.000 0.217 168 A C 1.988 179.464 177.584 -0.180 0.000 1.181 168 A CA 2.143 54.097 52.037 -0.138 0.000 0.623 168 A CB -1.175 17.766 19.000 -0.099 0.000 0.818 168 A HN 0.433 nan 8.150 nan 0.000 0.443 169 G N -0.266 108.434 108.800 -0.166 0.000 2.459 169 G HA2 -0.316 3.653 3.960 0.014 0.000 0.217 169 G HA3 -0.316 3.653 3.960 0.014 0.000 0.217 169 G C 1.665 176.441 174.900 -0.207 0.000 1.183 169 G CA 1.331 46.365 45.100 -0.111 0.000 0.776 169 G HN 0.604 nan 8.290 nan 0.000 0.552 170 K N 0.351 120.366 120.400 -0.641 0.000 2.032 170 K HA -0.091 4.238 4.320 0.014 0.000 0.209 170 K C 2.658 179.085 176.600 -0.288 0.000 1.048 170 K CA 1.128 56.977 56.287 -0.730 0.000 0.927 170 K CB -0.173 31.701 32.500 -1.043 0.000 0.712 170 K HN 0.212 nan 8.250 nan 0.000 0.441 171 R N -0.341 120.013 120.500 -0.244 0.000 2.189 171 R HA -0.028 4.320 4.340 0.014 0.000 0.223 171 R C 2.066 178.306 176.300 -0.100 0.000 1.092 171 R CA 0.891 56.904 56.100 -0.145 0.000 0.989 171 R CB -0.093 30.130 30.300 -0.129 0.000 0.876 171 R HN 0.223 nan 8.270 nan 0.000 0.457 172 A N -0.026 122.729 122.820 -0.108 0.000 2.208 172 A HA 0.197 4.526 4.320 0.014 0.000 0.209 172 A C 1.464 179.033 177.584 -0.025 0.000 1.161 172 A CA 0.901 52.891 52.037 -0.078 0.000 0.782 172 A CB 0.034 18.951 19.000 -0.139 0.000 0.816 172 A HN 0.431 nan 8.150 nan 0.000 0.477 173 G N -2.037 106.758 108.800 -0.009 0.000 2.163 173 G HA2 -0.144 3.824 3.960 0.014 0.000 0.213 173 G HA3 -0.144 3.824 3.960 0.014 0.000 0.213 173 G C -0.055 174.904 174.900 0.098 0.000 0.991 173 G CA 0.063 45.187 45.100 0.040 0.000 0.653 173 G HN 0.304 nan 8.290 nan 0.000 0.518 174 L N 0.279 121.584 121.223 0.138 0.000 2.476 174 L HA 0.641 4.989 4.340 0.014 0.000 0.264 174 L C 1.736 178.806 176.870 0.333 0.000 1.224 174 L CA 1.211 56.189 54.840 0.229 0.000 0.821 174 L CB 0.886 43.120 42.059 0.292 0.000 1.101 174 L HN 0.423 nan 8.230 nan 0.000 0.488 175 A N 0.664 123.599 122.820 0.191 0.000 2.288 175 A HA 0.293 4.622 4.320 0.014 0.000 0.216 175 A C 0.439 177.786 177.584 -0.395 0.000 1.199 175 A CA 0.244 52.307 52.037 0.043 0.000 0.891 175 A CB 0.151 19.157 19.000 0.010 0.000 0.923 175 A HN 0.697 nan 8.150 nan 0.000 0.500 176 Q N -1.476 118.084 119.800 -0.401 0.000 2.377 176 Q HA 0.541 4.890 4.340 0.014 0.000 0.279 176 Q C -0.769 175.038 176.000 -0.322 0.000 1.049 176 Q CA -0.452 54.965 55.803 -0.644 0.000 0.825 176 Q CB 2.371 30.933 28.738 -0.292 0.000 1.401 176 Q HN 0.356 nan 8.270 nan 0.000 0.404 177 G N 0.418 108.972 108.800 -0.409 0.000 2.690 177 G HA2 0.614 4.583 3.960 0.014 0.000 0.291 177 G HA3 0.614 4.583 3.960 0.014 0.000 0.291 177 G C -1.966 172.871 174.900 -0.105 0.000 1.403 177 G CA -0.420 44.726 45.100 0.077 0.000 0.864 177 G HN 0.367 nan 8.290 nan 0.000 0.480 178 W N 1.132 122.453 121.300 0.036 0.000 2.475 178 W HA 0.470 5.138 4.660 0.014 0.000 0.317 178 W C -1.103 175.442 176.519 0.043 0.000 1.046 178 W CA -0.663 56.696 57.345 0.023 0.000 1.215 178 W CB 2.186 31.654 29.460 0.013 0.000 1.335 178 W HN 0.329 nan 8.180 nan 0.000 0.471 179 L N 5.040 126.351 121.223 0.147 0.000 2.264 179 L HA 0.331 4.679 4.340 0.014 0.000 0.287 179 L C -0.109 176.831 176.870 0.118 0.000 1.039 179 L CA -0.376 54.534 54.840 0.116 0.000 0.829 179 L CB 0.766 42.861 42.059 0.061 0.000 1.211 179 L HN 0.090 nan 8.230 nan 0.000 0.427 180 V N 6.295 126.280 119.914 0.119 0.000 2.539 180 V HA 0.005 4.133 4.120 0.014 0.000 0.300 180 V C 0.528 176.661 176.094 0.065 0.000 1.019 180 V CA 0.602 62.957 62.300 0.092 0.000 1.160 180 V CB -0.137 31.731 31.823 0.075 0.000 0.901 180 V HN 0.956 nan 8.190 nan 0.000 0.481 181 D N 2.464 122.899 120.400 0.058 0.000 3.059 181 D HA -0.144 4.505 4.640 0.014 0.000 0.220 181 D C 0.552 176.874 176.300 0.036 0.000 1.169 181 D CA 1.571 55.596 54.000 0.041 0.000 0.902 181 D CB -1.089 39.730 40.800 0.031 0.000 1.116 181 D HN 0.863 nan 8.370 nan 0.000 0.417 182 G N -0.586 108.238 108.800 0.041 0.000 2.597 182 G HA2 0.584 4.553 3.960 0.014 0.000 0.317 182 G HA3 0.584 4.553 3.960 0.014 0.000 0.317 182 G C -0.305 174.605 174.900 0.016 0.000 1.230 182 G CA -0.641 44.476 45.100 0.028 0.000 0.996 182 G HN -0.001 nan 8.290 nan 0.000 0.490 183 E N -0.557 119.647 120.200 0.006 0.000 2.283 183 E HA 0.496 4.855 4.350 0.014 0.000 0.267 183 E C 0.241 176.826 176.600 -0.026 0.000 1.045 183 E CA -0.572 55.824 56.400 -0.007 0.000 0.884 183 E CB 1.710 31.407 29.700 -0.004 0.000 1.106 183 E HN 0.573 nan 8.360 nan 0.000 0.408 184 A N 1.124 123.919 122.820 -0.041 0.000 2.407 184 A HA 0.502 4.830 4.320 0.014 0.000 0.248 184 A C -0.359 177.193 177.584 -0.053 0.000 1.082 184 A CA 0.082 52.076 52.037 -0.072 0.000 0.785 184 A CB 0.343 19.298 19.000 -0.075 0.000 1.020 184 A HN 0.547 nan 8.150 nan 0.000 0.489 185 A N 2.212 124.993 122.820 -0.065 0.000 2.679 185 A HA 0.547 4.875 4.320 0.014 0.000 0.288 185 A C -0.944 176.609 177.584 -0.052 0.000 1.160 185 A CA -0.303 51.713 52.037 -0.034 0.000 0.763 185 A CB 0.702 19.704 19.000 0.004 0.000 1.270 185 A HN 1.008 nan 8.150 nan 0.000 0.417 186 V N 3.362 123.241 119.914 -0.059 0.000 2.328 186 V HA 0.447 4.575 4.120 0.014 0.000 0.278 186 V C -0.003 176.066 176.094 -0.041 0.000 1.021 186 V CA -0.005 62.248 62.300 -0.078 0.000 0.838 186 V CB 0.727 32.496 31.823 -0.089 0.000 0.999 186 V HN 0.940 nan 8.190 nan 0.000 0.447 187 Q N 4.854 124.638 119.800 -0.027 0.000 2.484 187 Q HA 0.528 4.877 4.340 0.014 0.000 0.285 187 Q C -2.732 173.269 176.000 0.002 0.000 1.097 187 Q CA -2.085 53.719 55.803 0.001 0.000 0.802 187 Q CB 2.452 31.209 28.738 0.031 0.000 1.444 187 Q HN 0.432 nan 8.270 nan 0.000 0.429 188 P HA 0.069 nan 4.420 nan 0.000 0.268 188 P C 0.457 177.779 177.300 0.038 0.000 1.204 188 P CA 0.900 64.008 63.100 0.012 0.000 0.768 188 P CB 0.538 32.245 31.700 0.011 0.000 0.842 189 G N 1.677 110.501 108.800 0.041 0.000 2.336 189 G HA2 -0.259 3.710 3.960 0.014 0.000 0.233 189 G HA3 -0.259 3.710 3.960 0.014 0.000 0.233 189 G C -0.181 174.822 174.900 0.170 0.000 1.053 189 G CA -0.095 45.054 45.100 0.082 0.000 0.625 189 G HN 0.555 nan 8.290 nan 0.000 0.511 190 F N 1.240 121.170 119.950 -0.033 0.000 2.604 190 F HA 0.678 5.213 4.527 0.014 0.000 0.316 190 F C -0.507 175.251 175.800 -0.070 0.000 1.136 190 F CA -0.260 57.713 58.000 -0.046 0.000 0.989 190 F CB 1.708 40.683 39.000 -0.041 0.000 1.258 190 F HN 0.676 nan 8.300 nan 0.000 0.451 191 A N 6.878 129.252 122.820 -0.743 0.000 2.304 191 A HA 0.731 5.059 4.320 0.014 0.000 0.314 191 A C -0.961 176.192 177.584 -0.718 0.000 1.187 191 A CA -0.591 51.130 52.037 -0.527 0.000 0.810 191 A CB 0.547 19.288 19.000 -0.433 0.000 1.183 191 A HN 0.680 nan 8.150 nan 0.000 0.487 192 I N 3.860 124.245 120.570 -0.308 0.000 2.337 192 I HA 0.219 4.397 4.170 0.014 0.000 0.291 192 I C 0.116 176.023 176.117 -0.349 0.000 1.046 192 I CA -0.372 60.792 61.300 -0.227 0.000 1.324 192 I CB 0.513 38.509 38.000 -0.007 0.000 1.409 192 I HN 0.532 nan 8.210 nan 0.000 0.494 193 R N 8.011 128.153 120.500 -0.596 0.000 2.368 193 R HA 0.444 4.792 4.340 0.014 0.000 0.302 193 R C -2.493 173.564 176.300 -0.405 0.000 1.002 193 R CA -2.290 53.376 56.100 -0.723 0.000 0.929 193 R CB 0.887 30.160 30.300 -1.712 0.000 1.073 193 R HN 0.288 nan 8.270 nan 0.000 0.464 194 P HA 0.108 nan 4.420 nan 0.000 0.275 194 P C -0.563 176.822 177.300 0.142 0.000 1.227 194 P CA -0.476 62.618 63.100 -0.010 0.000 0.781 194 P CB 0.907 32.606 31.700 -0.001 0.000 0.906 195 L N 4.414 125.738 121.223 0.170 0.000 2.470 195 L HA 0.362 4.710 4.340 0.014 0.000 0.253 195 L C 0.790 177.726 176.870 0.111 0.000 1.163 195 L CA 0.152 55.119 54.840 0.211 0.000 0.932 195 L CB 0.195 42.420 42.059 0.277 0.000 1.213 195 L HN 0.250 nan 8.230 nan 0.000 0.485 196 R N 0.618 121.168 120.500 0.084 0.000 2.453 196 R HA 0.332 4.681 4.340 0.014 0.000 0.233 196 R C -0.640 175.684 176.300 0.040 0.000 0.895 196 R CA 0.247 56.378 56.100 0.053 0.000 1.028 196 R CB 0.744 31.068 30.300 0.042 0.000 1.255 196 R HN 0.653 nan 8.270 nan 0.000 0.571 197 D N -1.729 118.696 120.400 0.043 0.000 2.759 197 D HA 0.005 4.653 4.640 0.014 0.000 0.321 197 D C 0.483 176.798 176.300 0.025 0.000 1.267 197 D CA -0.446 53.571 54.000 0.028 0.000 0.933 197 D CB 0.342 41.157 40.800 0.025 0.000 1.431 197 D HN -0.166 nan 8.370 nan 0.000 0.504 198 S N -0.787 114.921 115.700 0.014 0.000 2.406 198 S HA -0.142 4.337 4.470 0.014 0.000 0.228 198 S C 1.896 176.502 174.600 0.009 0.000 1.020 198 S CA 1.470 59.673 58.200 0.005 0.000 0.965 198 S CB -0.563 62.636 63.200 -0.001 0.000 0.798 198 S HN 0.464 nan 8.310 nan 0.000 0.488 199 S N 1.805 117.516 115.700 0.019 0.000 2.368 199 S HA -0.160 4.318 4.470 0.014 0.000 0.225 199 S C 1.884 176.512 174.600 0.047 0.000 1.030 199 S CA 1.513 59.729 58.200 0.027 0.000 0.999 199 S CB -0.544 62.673 63.200 0.028 0.000 0.844 199 S HN 0.721 nan 8.310 nan 0.000 0.459 200 E N 0.240 120.481 120.200 0.067 0.000 2.106 200 E HA -0.099 4.259 4.350 0.014 0.000 0.192 200 E C 2.025 178.685 176.600 0.099 0.000 0.984 200 E CA 1.042 57.519 56.400 0.129 0.000 0.806 200 E CB -0.245 29.543 29.700 0.148 0.000 0.750 200 E HN 0.412 nan 8.360 nan 0.000 0.458 201 L N 0.798 122.034 121.223 0.021 0.000 2.079 201 L HA -0.076 4.272 4.340 0.014 0.000 0.210 201 L C 2.142 178.953 176.870 -0.098 0.000 1.081 201 L CA 2.193 56.993 54.840 -0.066 0.000 0.752 201 L CB -0.897 41.130 42.059 -0.052 0.000 0.896 201 L HN 0.093 nan 8.230 nan 0.000 0.433 202 G N -0.950 107.826 108.800 -0.041 0.000 2.440 202 G HA2 -0.288 3.681 3.960 0.014 0.000 0.218 202 G HA3 -0.288 3.681 3.960 0.014 0.000 0.218 202 G C 1.271 176.148 174.900 -0.037 0.000 1.154 202 G CA 0.915 45.992 45.100 -0.039 0.000 0.767 202 G HN 0.468 nan 8.290 nan 0.000 0.552 203 D N 0.262 120.679 120.400 0.027 0.000 2.097 203 D HA -0.115 4.534 4.640 0.014 0.000 0.195 203 D C 2.418 178.693 176.300 -0.041 0.000 0.989 203 D CA 0.875 54.946 54.000 0.117 0.000 0.827 203 D CB -0.439 40.560 40.800 0.331 0.000 0.966 203 D HN 0.281 nan 8.370 nan 0.000 0.456 204 L N 0.994 121.970 121.223 -0.411 0.000 2.017 204 L HA -0.133 4.215 4.340 0.014 0.000 0.208 204 L C 2.223 178.750 176.870 -0.571 0.000 1.073 204 L CA 1.427 55.603 54.840 -1.108 0.000 0.745 204 L CB -0.636 40.630 42.059 -1.323 0.000 0.894 204 L HN -0.001 nan 8.230 nan 0.000 0.432 205 L N -0.515 120.512 121.223 -0.326 0.000 2.046 205 L HA -0.185 4.164 4.340 0.014 0.000 0.208 205 L C 2.719 179.501 176.870 -0.147 0.000 1.077 205 L CA 1.213 55.929 54.840 -0.206 0.000 0.747 205 L CB -1.193 40.782 42.059 -0.139 0.000 0.896 205 L HN 0.417 nan 8.230 nan 0.000 0.432 206 A N 0.284 123.039 122.820 -0.108 0.000 1.902 206 A HA -0.160 4.168 4.320 0.014 0.000 0.217 206 A C 2.558 180.114 177.584 -0.047 0.000 1.181 206 A CA 1.769 53.775 52.037 -0.051 0.000 0.623 206 A CB -0.617 18.378 19.000 -0.009 0.000 0.818 206 A HN 0.408 nan 8.150 nan 0.000 0.443 207 A N -0.199 122.576 122.820 -0.074 0.000 1.933 207 A HA -0.049 4.279 4.320 0.014 0.000 0.218 207 A C 2.109 179.654 177.584 -0.064 0.000 1.175 207 A CA 1.485 53.504 52.037 -0.029 0.000 0.628 207 A CB -0.553 18.455 19.000 0.012 0.000 0.814 207 A HN 0.504 nan 8.150 nan 0.000 0.444 208 I N -0.504 119.985 120.570 -0.135 0.000 2.202 208 I HA -0.186 3.992 4.170 0.014 0.000 0.242 208 I C 2.418 178.498 176.117 -0.062 0.000 1.091 208 I CA 1.118 62.354 61.300 -0.106 0.000 1.368 208 I CB -0.341 37.573 38.000 -0.143 0.000 1.058 208 I HN 0.281 nan 8.210 nan 0.000 0.410 209 E N 0.622 120.786 120.200 -0.060 0.000 2.118 209 E HA -0.221 4.138 4.350 0.014 0.000 0.195 209 E C 2.285 178.875 176.600 -0.016 0.000 0.992 209 E CA 2.099 58.478 56.400 -0.035 0.000 0.804 209 E CB -0.514 29.165 29.700 -0.035 0.000 0.741 209 E HN 0.603 nan 8.360 nan 0.000 0.458 210 T N -0.539 114.008 114.554 -0.011 0.000 2.881 210 T HA -0.094 4.265 4.350 0.014 0.000 0.270 210 T C 2.040 176.744 174.700 0.007 0.000 1.068 210 T CA 0.758 62.860 62.100 0.004 0.000 1.131 210 T CB -0.377 68.500 68.868 0.014 0.000 0.871 210 T HN 0.093 nan 8.240 nan 0.000 0.479 211 L N 1.033 122.256 121.223 0.001 0.000 2.552 211 L HA 0.290 4.638 4.340 0.014 0.000 0.227 211 L C 1.852 178.727 176.870 0.008 0.000 1.146 211 L CA -0.163 54.679 54.840 0.003 0.000 0.858 211 L CB -1.015 41.041 42.059 -0.006 0.000 0.969 211 L HN 0.371 nan 8.230 nan 0.000 0.451 212 G N 0.557 109.361 108.800 0.007 0.000 2.630 212 G HA2 0.312 4.280 3.960 0.014 0.000 0.236 212 G HA3 0.312 4.280 3.960 0.014 0.000 0.236 212 G C 0.339 175.254 174.900 0.026 0.000 1.248 212 G CA -0.152 44.958 45.100 0.016 0.000 0.844 212 G HN 0.354 nan 8.290 nan 0.000 0.588 213 R N 0.677 121.199 120.500 0.035 0.000 2.543 213 R HA 0.378 4.727 4.340 0.014 0.000 0.277 213 R C 0.044 176.361 176.300 0.027 0.000 1.074 213 R CA -0.156 55.966 56.100 0.037 0.000 1.076 213 R CB 0.402 30.730 30.300 0.046 0.000 0.993 213 R HN 0.712 nan 8.270 nan 0.000 0.459 214 D N 1.376 121.792 120.400 0.026 0.000 2.396 214 D HA 0.101 4.750 4.640 0.014 0.000 0.225 214 D C -0.433 175.879 176.300 0.019 0.000 1.121 214 D CA -0.414 53.598 54.000 0.020 0.000 0.853 214 D CB 0.651 41.462 40.800 0.020 0.000 1.043 214 D HN 0.509 nan 8.370 nan 0.000 0.500 215 N N 2.720 121.429 118.700 0.016 0.000 2.413 215 N HA 0.030 4.778 4.740 0.014 0.000 0.207 215 N C 0.725 176.241 175.510 0.010 0.000 1.206 215 N CA 0.167 53.225 53.050 0.013 0.000 0.832 215 N CB 0.022 38.515 38.487 0.010 0.000 1.037 215 N HN 0.481 nan 8.380 nan 0.000 0.467 216 R N 0.000 120.507 120.500 0.011 0.000 2.786 216 R HA 0.000 4.349 4.340 0.014 0.000 0.208 216 R CA 0.000 56.106 56.100 0.010 0.000 0.921 216 R CB 0.000 30.305 30.300 0.009 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535