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 1x9f_1_A DATA FIRST_RESID 5 DATA SEQUENCE DCcSYEDRRE IRHIWDDVWS SSFTDRRVAI VRAVFDDLFK HYPTSKALFE DATA SEQUENCE RVKIDEPESG EFKSHLVRVA NGLKLLINLL DDTLVLQSHL GHLADQHIQR DATA SEQUENCE KGVTKEYFRG IGEAFARVLP QVLSCFNVDA WNRcFHRLVA RIAKDLP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.278 176.300 -0.036 0.000 2.045 5 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 5 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 6 C N 0.749 120.030 119.300 -0.032 0.000 2.443 6 C HA 0.643 5.103 4.460 0.000 0.000 0.369 6 C C 1.224 176.188 174.990 -0.043 0.000 1.241 6 C CA -0.933 58.065 59.018 -0.033 0.000 2.413 6 C CB 1.013 28.739 27.740 -0.023 0.000 2.451 6 C HN 0.642 nan 8.230 nan 0.000 0.595 7 c N 4.096 122.664 118.600 -0.053 0.000 2.252 7 c HA 0.467 5.037 4.570 0.000 0.000 0.342 7 c C 1.149 175.213 174.090 -0.043 0.000 1.110 7 c CA -0.174 56.114 56.329 -0.067 0.000 1.581 7 c CB -2.148 40.302 42.510 -0.099 0.000 2.087 7 c HN 1.068 nan 8.230 nan 0.000 0.500 8 S N 4.498 120.183 115.700 -0.025 0.000 2.617 8 S HA 0.102 4.572 4.470 0.000 0.000 0.259 8 S C 0.738 175.356 174.600 0.030 0.000 1.301 8 S CA -0.087 58.124 58.200 0.018 0.000 0.984 8 S CB 0.202 63.418 63.200 0.027 0.000 0.954 8 S HN 0.845 nan 8.310 nan 0.000 0.572 9 Y N 1.165 121.448 120.300 -0.027 0.000 2.242 9 Y HA -0.032 4.518 4.550 0.000 0.000 0.291 9 Y C 2.244 178.136 175.900 -0.014 0.000 1.137 9 Y CA 2.170 60.257 58.100 -0.022 0.000 1.181 9 Y CB -0.425 38.024 38.460 -0.019 0.000 0.989 9 Y HN 0.820 nan 8.280 nan 0.000 0.527 10 E N 0.196 120.477 120.200 0.135 0.000 2.110 10 E HA -0.200 4.150 4.350 0.000 0.000 0.193 10 E C 1.749 178.341 176.600 -0.013 0.000 0.988 10 E CA 1.576 58.015 56.400 0.065 0.000 0.804 10 E CB -0.250 29.490 29.700 0.067 0.000 0.745 10 E HN 0.480 nan 8.360 nan 0.000 0.458 11 D N 0.174 120.558 120.400 -0.027 0.000 2.117 11 D HA -0.109 4.531 4.640 0.000 0.000 0.197 11 D C 1.884 178.142 176.300 -0.070 0.000 0.987 11 D CA 0.903 54.878 54.000 -0.041 0.000 0.829 11 D CB -0.154 40.616 40.800 -0.051 0.000 0.961 11 D HN 0.110 nan 8.370 nan 0.000 0.460 12 R N 0.238 120.652 120.500 -0.143 0.000 2.092 12 R HA -0.025 4.315 4.340 0.000 0.000 0.231 12 R C 2.351 178.552 176.300 -0.166 0.000 1.119 12 R CA 0.794 56.779 56.100 -0.191 0.000 0.970 12 R CB -0.061 30.062 30.300 -0.295 0.000 0.864 12 R HN 0.090 nan 8.270 nan 0.000 0.440 13 R N 0.935 121.320 120.500 -0.191 0.000 2.090 13 R HA -0.096 4.244 4.340 0.000 0.000 0.228 13 R C 1.930 178.247 176.300 0.027 0.000 1.110 13 R CA 1.167 57.208 56.100 -0.099 0.000 0.973 13 R CB 0.064 30.311 30.300 -0.089 0.000 0.869 13 R HN 0.109 nan 8.270 nan 0.000 0.440 14 E N 0.648 120.871 120.200 0.038 0.000 2.085 14 E HA -0.206 4.144 4.350 0.000 0.000 0.194 14 E C 1.986 178.706 176.600 0.200 0.000 0.994 14 E CA 1.441 57.908 56.400 0.113 0.000 0.801 14 E CB -0.107 29.634 29.700 0.069 0.000 0.743 14 E HN 0.457 nan 8.360 nan 0.000 0.453 15 I N 0.606 121.270 120.570 0.156 0.000 2.361 15 I HA -0.264 3.906 4.170 0.000 0.000 0.251 15 I C 2.563 178.848 176.117 0.279 0.000 1.133 15 I CA 0.811 62.264 61.300 0.255 0.000 1.413 15 I CB -0.149 37.935 38.000 0.139 0.000 1.073 15 I HN 0.027 nan 8.210 nan 0.000 0.424 16 R N -0.132 120.474 120.500 0.176 0.000 2.070 16 R HA -0.244 4.096 4.340 0.000 0.000 0.233 16 R C 2.383 178.838 176.300 0.259 0.000 1.137 16 R CA 2.096 58.311 56.100 0.192 0.000 0.945 16 R CB -0.833 29.526 30.300 0.099 0.000 0.845 16 R HN 0.464 nan 8.270 nan 0.000 0.430 17 H N 1.016 120.181 119.070 0.158 0.000 2.319 17 H HA -0.108 4.448 4.556 0.000 0.000 0.299 17 H C 1.939 177.383 175.328 0.193 0.000 1.092 17 H CA 1.803 57.940 56.048 0.149 0.000 1.302 17 H CB -0.095 29.732 29.762 0.107 0.000 1.373 17 H HN 0.008 nan 8.280 nan 0.000 0.497 18 I N 0.338 120.930 120.570 0.036 0.000 2.145 18 I HA -0.344 3.826 4.170 0.000 0.000 0.244 18 I C 2.438 178.630 176.117 0.124 0.000 1.075 18 I CA 1.443 62.797 61.300 0.090 0.000 1.332 18 I CB -1.528 36.743 38.000 0.453 0.000 1.033 18 I HN 0.621 nan 8.210 nan 0.000 0.410 19 W N 1.729 123.078 121.300 0.081 0.000 2.425 19 W HA -0.196 4.464 4.660 0.000 0.000 0.277 19 W C 1.853 178.436 176.519 0.106 0.000 1.231 19 W CA 0.956 58.370 57.345 0.115 0.000 1.248 19 W CB -0.053 29.486 29.460 0.131 0.000 1.117 19 W HN 0.235 nan 8.180 nan 0.000 0.568 20 D N 0.445 120.905 120.400 0.099 0.000 2.182 20 D HA -0.178 4.462 4.640 0.000 0.000 0.201 20 D C 1.261 177.517 176.300 -0.073 0.000 0.986 20 D CA 1.635 55.655 54.000 0.032 0.000 0.847 20 D CB -0.472 40.361 40.800 0.055 0.000 0.942 20 D HN 0.205 nan 8.370 nan 0.000 0.467 21 D N -0.694 119.618 120.400 -0.147 0.000 2.216 21 D HA -0.076 4.564 4.640 0.000 0.000 0.208 21 D C 2.332 178.496 176.300 -0.227 0.000 0.960 21 D CA 0.623 54.523 54.000 -0.166 0.000 0.861 21 D CB 0.131 40.830 40.800 -0.168 0.000 0.985 21 D HN 0.186 nan 8.370 nan 0.000 0.493 22 V N -1.943 117.765 119.914 -0.343 0.000 2.323 22 V HA -0.064 4.056 4.120 0.000 0.000 0.244 22 V C 1.021 176.866 176.094 -0.416 0.000 1.041 22 V CA 0.713 62.751 62.300 -0.436 0.000 1.025 22 V CB -0.655 30.784 31.823 -0.640 0.000 0.656 22 V HN 0.221 nan 8.190 nan 0.000 0.451 23 W N 2.207 123.075 121.300 -0.721 0.000 1.611 23 W HA 0.576 5.236 4.660 0.000 0.000 0.395 23 W C 0.800 177.173 176.519 -0.243 0.000 0.698 23 W CA 0.038 57.083 57.345 -0.500 0.000 1.845 23 W CB 0.714 29.799 29.460 -0.625 0.000 1.818 23 W HN 0.396 nan 8.180 nan 0.000 0.270 24 S N 2.192 117.748 115.700 -0.239 0.000 3.164 24 S HA 0.172 4.642 4.470 0.000 0.000 0.198 24 S C 0.838 175.336 174.600 -0.171 0.000 1.108 24 S CA 0.534 58.656 58.200 -0.131 0.000 1.501 24 S CB -0.445 62.687 63.200 -0.114 0.000 0.788 24 S HN 0.425 nan 8.310 nan 0.000 0.552 25 S N 1.453 117.094 115.700 -0.097 0.000 2.836 25 S HA -0.119 4.351 4.470 0.000 0.000 0.344 25 S C 0.416 174.982 174.600 -0.057 0.000 1.215 25 S CA 0.508 58.709 58.200 0.001 0.000 0.988 25 S CB -0.516 62.737 63.200 0.088 0.000 0.654 25 S HN 1.119 nan 8.310 nan 0.000 0.458 26 S N 1.586 117.293 115.700 0.011 0.000 2.815 26 S HA 0.444 4.914 4.470 0.000 0.000 0.254 26 S C -0.506 173.900 174.600 -0.323 0.000 1.197 26 S CA -0.743 57.381 58.200 -0.128 0.000 1.216 26 S CB -1.021 62.102 63.200 -0.129 0.000 0.871 26 S HN 0.557 nan 8.310 nan 0.000 0.473 27 F N 0.516 120.381 119.950 -0.141 0.000 2.593 27 F HA 0.429 4.956 4.527 0.000 0.000 0.320 27 F C 1.453 177.148 175.800 -0.175 0.000 1.060 27 F CA -0.992 56.936 58.000 -0.121 0.000 0.940 27 F CB 1.896 40.833 39.000 -0.105 0.000 1.268 27 F HN 0.076 nan 8.300 nan 0.000 0.475 28 T N -2.592 111.988 114.554 0.043 0.000 3.057 28 T HA 0.002 4.352 4.350 0.000 0.000 0.254 28 T C 0.946 175.607 174.700 -0.064 0.000 1.094 28 T CA 0.659 62.725 62.100 -0.058 0.000 1.088 28 T CB -0.286 68.562 68.868 -0.033 0.000 0.934 28 T HN 0.464 nan 8.240 nan 0.000 0.497 29 D N 1.802 122.192 120.400 -0.018 0.000 2.126 29 D HA -0.141 4.499 4.640 0.000 0.000 0.190 29 D C 2.197 178.445 176.300 -0.086 0.000 1.001 29 D CA 1.194 55.168 54.000 -0.044 0.000 0.841 29 D CB -0.128 40.644 40.800 -0.048 0.000 0.949 29 D HN 0.269 nan 8.370 nan 0.000 0.446 30 R N 0.440 120.865 120.500 -0.126 0.000 2.073 30 R HA -0.124 4.216 4.340 0.000 0.000 0.234 30 R C 2.349 178.544 176.300 -0.176 0.000 1.134 30 R CA 1.498 57.503 56.100 -0.160 0.000 0.952 30 R CB 0.012 30.193 30.300 -0.199 0.000 0.850 30 R HN 0.245 nan 8.270 nan 0.000 0.433 31 R N -0.282 120.077 120.500 -0.236 0.000 2.093 31 R HA -0.011 4.329 4.340 0.000 0.000 0.224 31 R C 1.914 178.165 176.300 -0.082 0.000 1.101 31 R CA 1.229 57.202 56.100 -0.211 0.000 0.979 31 R CB -0.584 29.441 30.300 -0.460 0.000 0.877 31 R HN 0.037 nan 8.270 nan 0.000 0.441 32 V N 2.121 121.989 119.914 -0.076 0.000 2.250 32 V HA -0.312 3.808 4.120 0.000 0.000 0.250 32 V C 2.749 178.829 176.094 -0.023 0.000 1.060 32 V CA 2.306 64.586 62.300 -0.034 0.000 1.030 32 V CB -0.858 30.953 31.823 -0.019 0.000 0.643 32 V HN 0.622 nan 8.190 nan 0.000 0.445 33 A N -0.676 122.118 122.820 -0.044 0.000 1.930 33 A HA -0.099 4.221 4.320 0.000 0.000 0.217 33 A C 2.158 179.705 177.584 -0.061 0.000 1.175 33 A CA 1.676 53.688 52.037 -0.042 0.000 0.627 33 A CB -0.472 18.494 19.000 -0.057 0.000 0.815 33 A HN 0.523 nan 8.150 nan 0.000 0.443 34 I N -0.610 119.911 120.570 -0.082 0.000 2.202 34 I HA -0.177 3.993 4.170 0.000 0.000 0.242 34 I C 2.280 178.319 176.117 -0.130 0.000 1.091 34 I CA 0.988 62.219 61.300 -0.115 0.000 1.368 34 I CB -0.204 37.729 38.000 -0.113 0.000 1.058 34 I HN 0.135 nan 8.210 nan 0.000 0.410 35 V N 0.694 120.579 119.914 -0.049 0.000 2.427 35 V HA -0.234 3.886 4.120 0.000 0.000 0.248 35 V C 2.586 178.699 176.094 0.032 0.000 1.051 35 V CA 1.628 63.910 62.300 -0.031 0.000 1.048 35 V CB -0.783 31.116 31.823 0.126 0.000 0.666 35 V HN 0.392 nan 8.190 nan 0.000 0.456 36 R N 0.404 120.938 120.500 0.056 0.000 2.091 36 R HA -0.195 4.145 4.340 0.000 0.000 0.238 36 R C 2.265 178.592 176.300 0.044 0.000 1.136 36 R CA 1.805 57.974 56.100 0.115 0.000 0.959 36 R CB -0.396 29.965 30.300 0.102 0.000 0.856 36 R HN 0.492 nan 8.270 nan 0.000 0.437 37 A N 0.108 122.896 122.820 -0.053 0.000 1.930 37 A HA -0.068 4.252 4.320 0.000 0.000 0.217 37 A C 2.246 179.708 177.584 -0.202 0.000 1.175 37 A CA 1.319 53.295 52.037 -0.101 0.000 0.627 37 A CB -0.381 18.547 19.000 -0.121 0.000 0.815 37 A HN 0.224 nan 8.150 nan 0.000 0.443 38 V N -1.198 118.501 119.914 -0.358 0.000 2.287 38 V HA -0.256 3.864 4.120 0.000 0.000 0.248 38 V C 2.301 178.044 176.094 -0.585 0.000 1.053 38 V CA 2.160 64.088 62.300 -0.621 0.000 1.027 38 V CB -0.948 30.219 31.823 -1.094 0.000 0.646 38 V HN 0.560 nan 8.190 nan 0.000 0.447 39 F N 0.347 120.043 119.950 -0.424 0.000 2.206 39 F HA -0.091 4.436 4.527 0.000 0.000 0.298 39 F C 2.311 177.646 175.800 -0.774 0.000 1.090 39 F CA 1.411 58.985 58.000 -0.710 0.000 1.323 39 F CB -0.638 37.968 39.000 -0.657 0.000 1.028 39 F HN 0.185 nan 8.300 nan 0.000 0.492 40 D N 0.116 120.453 120.400 -0.105 0.000 2.133 40 D HA -0.224 4.416 4.640 0.000 0.000 0.195 40 D C 2.053 178.369 176.300 0.026 0.000 0.997 40 D CA 1.529 55.562 54.000 0.056 0.000 0.840 40 D CB -0.508 40.337 40.800 0.076 0.000 0.947 40 D HN 0.271 nan 8.370 nan 0.000 0.452 41 D N 0.298 120.674 120.400 -0.041 0.000 2.097 41 D HA -0.141 4.499 4.640 0.000 0.000 0.195 41 D C 2.301 178.708 176.300 0.178 0.000 0.989 41 D CA 0.413 54.459 54.000 0.076 0.000 0.827 41 D CB -0.132 40.646 40.800 -0.037 0.000 0.966 41 D HN 0.098 nan 8.370 nan 0.000 0.456 42 L N 0.284 121.467 121.223 -0.066 0.000 2.013 42 L HA -0.196 4.144 4.340 0.000 0.000 0.212 42 L C 2.280 179.287 176.870 0.228 0.000 1.073 42 L CA 1.660 56.511 54.840 0.018 0.000 0.753 42 L CB -0.965 40.937 42.059 -0.261 0.000 0.890 42 L HN -0.044 nan 8.230 nan 0.000 0.432 43 F N 0.062 120.137 119.950 0.208 0.000 2.234 43 F HA -0.121 4.406 4.527 0.000 0.000 0.299 43 F C 2.520 178.385 175.800 0.110 0.000 1.087 43 F CA 1.264 59.356 58.000 0.153 0.000 1.340 43 F CB -1.093 37.967 39.000 0.099 0.000 1.031 43 F HN 0.178 nan 8.300 nan 0.000 0.500 44 K N -0.417 120.128 120.400 0.241 0.000 2.155 44 K HA -0.150 4.170 4.320 0.000 0.000 0.203 44 K C 1.453 177.972 176.600 -0.134 0.000 1.052 44 K CA 1.476 57.776 56.287 0.021 0.000 0.948 44 K CB -0.121 32.332 32.500 -0.078 0.000 0.728 44 K HN 0.300 nan 8.250 nan 0.000 0.448 45 H N -2.278 116.843 119.070 0.085 0.000 2.582 45 H HA 0.092 4.648 4.556 0.000 0.000 0.269 45 H C -0.374 174.712 175.328 -0.404 0.000 0.962 45 H CA 0.585 56.568 56.048 -0.109 0.000 1.230 45 H CB 0.476 30.217 29.762 -0.036 0.000 1.445 45 H HN 0.054 nan 8.280 nan 0.000 0.528 46 Y N 0.173 120.635 120.300 0.270 0.000 2.535 46 Y HA 0.227 4.777 4.550 0.000 0.000 0.351 46 Y C -1.960 174.093 175.900 0.255 0.000 1.050 46 Y CA -2.509 55.766 58.100 0.291 0.000 1.168 46 Y CB 1.184 39.871 38.460 0.379 0.000 1.116 46 Y HN 0.071 nan 8.280 nan 0.000 0.654 47 P HA -0.197 nan 4.420 nan 0.000 0.218 47 P C 1.557 178.961 177.300 0.173 0.000 1.148 47 P CA 2.031 65.250 63.100 0.198 0.000 0.822 47 P CB -0.005 31.757 31.700 0.104 0.000 0.784 48 T N -2.310 112.377 114.554 0.222 0.000 2.977 48 T HA -0.104 4.246 4.350 0.000 0.000 0.271 48 T C 1.910 176.705 174.700 0.160 0.000 1.105 48 T CA 1.414 63.636 62.100 0.205 0.000 1.116 48 T CB -1.233 67.800 68.868 0.275 0.000 0.878 48 T HN 0.259 nan 8.240 nan 0.000 0.509 49 S N 1.118 116.846 115.700 0.046 0.000 2.447 49 S HA 0.000 4.470 4.470 0.000 0.000 0.233 49 S C 1.971 176.661 174.600 0.150 0.000 1.006 49 S CA 0.661 58.697 58.200 -0.272 0.000 0.957 49 S CB -0.450 62.374 63.200 -0.626 0.000 0.773 49 S HN 0.583 nan 8.310 nan 0.000 0.507 50 K N 1.366 121.812 120.400 0.076 0.000 2.148 50 K HA 0.097 4.417 4.320 0.000 0.000 0.204 50 K C 2.136 178.683 176.600 -0.087 0.000 1.050 50 K CA 0.923 57.039 56.287 -0.285 0.000 0.942 50 K CB -0.519 31.610 32.500 -0.618 0.000 0.724 50 K HN 0.494 nan 8.250 nan 0.000 0.446 51 A N 0.772 123.562 122.820 -0.050 0.000 2.125 51 A HA -0.068 4.252 4.320 0.000 0.000 0.219 51 A C 1.750 179.283 177.584 -0.086 0.000 1.156 51 A CA 0.889 52.894 52.037 -0.053 0.000 0.671 51 A CB -0.383 18.605 19.000 -0.021 0.000 0.794 51 A HN 0.286 nan 8.150 nan 0.000 0.459 52 L N -2.206 118.918 121.223 -0.164 0.000 2.552 52 L HA 0.058 4.398 4.340 0.000 0.000 0.227 52 L C 0.701 177.202 176.870 -0.615 0.000 1.146 52 L CA 0.429 55.017 54.840 -0.421 0.000 0.858 52 L CB -0.158 41.534 42.059 -0.612 0.000 0.969 52 L HN 0.411 nan 8.230 nan 0.000 0.451 53 F N -1.067 118.835 119.950 -0.080 0.000 2.708 53 F HA 0.170 4.697 4.527 0.000 0.000 0.300 53 F C 1.709 177.441 175.800 -0.113 0.000 1.118 53 F CA -0.264 57.674 58.000 -0.104 0.000 1.307 53 F CB 0.009 38.977 39.000 -0.053 0.000 0.986 53 F HN -0.018 nan 8.300 nan 0.000 0.522 54 E N 0.287 120.482 120.200 -0.008 0.000 2.152 54 E HA -0.135 4.215 4.350 0.000 0.000 0.192 54 E C 2.271 178.861 176.600 -0.016 0.000 0.983 54 E CA 0.323 56.705 56.400 -0.031 0.000 0.818 54 E CB 0.005 29.676 29.700 -0.049 0.000 0.758 54 E HN 0.185 nan 8.360 nan 0.000 0.467 55 R N 1.414 121.903 120.500 -0.019 0.000 2.115 55 R HA -0.094 4.246 4.340 0.000 0.000 0.230 55 R C 1.976 178.289 176.300 0.021 0.000 1.111 55 R CA 1.243 57.339 56.100 -0.008 0.000 0.976 55 R CB -0.104 30.181 30.300 -0.024 0.000 0.870 55 R HN 0.224 nan 8.270 nan 0.000 0.445 56 V N -1.256 118.682 119.914 0.040 0.000 3.514 56 V HA 0.240 4.360 4.120 0.000 0.000 0.301 56 V C 0.067 176.286 176.094 0.209 0.000 1.346 56 V CA -0.188 62.172 62.300 0.101 0.000 1.156 56 V CB -0.649 31.163 31.823 -0.017 0.000 1.029 56 V HN 0.176 nan 8.190 nan 0.000 0.428 57 K N 0.274 120.727 120.400 0.088 0.000 3.239 57 K HA -0.215 4.105 4.320 0.000 0.000 0.270 57 K C 0.830 177.306 176.600 -0.208 0.000 1.049 57 K CA 0.940 57.224 56.287 -0.005 0.000 0.769 57 K CB -2.021 30.499 32.500 0.033 0.000 1.305 57 K HN 0.741 nan 8.250 nan 0.000 0.469 58 I N -0.690 119.657 120.570 -0.372 0.000 2.315 58 I HA -0.332 3.838 4.170 0.000 0.000 0.251 58 I C 2.104 177.894 176.117 -0.545 0.000 1.125 58 I CA 1.877 62.668 61.300 -0.848 0.000 1.392 58 I CB -0.503 37.162 38.000 -0.559 0.000 1.065 58 I HN 0.293 nan 8.210 nan 0.000 0.424 59 D N 1.787 122.005 120.400 -0.303 0.000 2.221 59 D HA -0.212 4.428 4.640 0.000 0.000 0.204 59 D C 0.450 176.645 176.300 -0.175 0.000 0.982 59 D CA 1.104 54.982 54.000 -0.203 0.000 0.857 59 D CB -0.411 40.312 40.800 -0.130 0.000 0.934 59 D HN 0.632 nan 8.370 nan 0.000 0.475 60 E N 1.192 121.285 120.200 -0.179 0.000 2.683 60 E HA 0.167 4.517 4.350 0.000 0.000 0.224 60 E C -1.960 174.564 176.600 -0.126 0.000 1.046 60 E CA -1.683 54.650 56.400 -0.112 0.000 0.811 60 E CB 1.783 31.455 29.700 -0.046 0.000 1.296 60 E HN 0.104 nan 8.360 nan 0.000 0.421 61 P HA -0.125 nan 4.420 nan 0.000 0.234 61 P C 0.267 177.648 177.300 0.134 0.000 1.167 61 P CA 0.899 63.910 63.100 -0.149 0.000 0.763 61 P CB 0.494 32.099 31.700 -0.159 0.000 0.835 62 E N -0.485 119.759 120.200 0.075 0.000 2.558 62 E HA 0.067 4.417 4.350 0.000 0.000 0.205 62 E C 1.494 178.148 176.600 0.089 0.000 1.006 62 E CA 0.178 56.633 56.400 0.091 0.000 0.961 62 E CB 0.135 29.864 29.700 0.049 0.000 1.044 62 E HN 0.321 nan 8.360 nan 0.000 0.465 63 S N -0.627 115.139 115.700 0.110 0.000 2.481 63 S HA 0.027 4.497 4.470 0.000 0.000 0.231 63 S C 1.706 176.363 174.600 0.094 0.000 0.996 63 S CA 1.030 59.284 58.200 0.089 0.000 0.942 63 S CB 0.094 63.342 63.200 0.081 0.000 0.768 63 S HN 0.332 nan 8.310 nan 0.000 0.520 64 G N 2.355 111.224 108.800 0.115 0.000 2.729 64 G HA2 -0.376 3.584 3.960 0.000 0.000 0.216 64 G HA3 -0.376 3.584 3.960 0.000 0.000 0.216 64 G C 0.964 175.923 174.900 0.098 0.000 1.252 64 G CA 0.347 45.499 45.100 0.087 0.000 0.751 64 G HN 0.556 nan 8.290 nan 0.000 0.527 65 E N 0.314 120.582 120.200 0.113 0.000 2.077 65 E HA -0.061 4.289 4.350 0.000 0.000 0.193 65 E C 2.242 178.951 176.600 0.181 0.000 0.989 65 E CA 1.489 57.965 56.400 0.126 0.000 0.800 65 E CB -0.325 29.442 29.700 0.111 0.000 0.746 65 E HN 0.683 nan 8.360 nan 0.000 0.452 66 F N 2.190 122.177 119.950 0.061 0.000 2.234 66 F HA 0.047 4.574 4.527 0.000 0.000 0.296 66 F C 2.148 178.012 175.800 0.107 0.000 1.089 66 F CA 1.010 59.056 58.000 0.077 0.000 1.343 66 F CB 0.108 39.122 39.000 0.025 0.000 1.040 66 F HN -0.193 nan 8.300 nan 0.000 0.498 67 K N -0.022 120.425 120.400 0.077 0.000 2.097 67 K HA -0.150 4.170 4.320 0.000 0.000 0.206 67 K C 2.355 178.929 176.600 -0.042 0.000 1.049 67 K CA 1.609 57.889 56.287 -0.012 0.000 0.933 67 K CB -0.411 32.125 32.500 0.060 0.000 0.717 67 K HN 0.389 nan 8.250 nan 0.000 0.442 68 S N 0.307 116.016 115.700 0.015 0.000 2.402 68 S HA -0.209 4.261 4.470 0.000 0.000 0.229 68 S C 1.998 176.605 174.600 0.012 0.000 1.021 68 S CA 1.393 59.608 58.200 0.025 0.000 0.974 68 S CB -0.453 62.781 63.200 0.055 0.000 0.800 68 S HN 0.446 nan 8.310 nan 0.000 0.484 69 H N 1.864 120.880 119.070 -0.090 0.000 2.353 69 H HA 0.087 4.643 4.556 0.000 0.000 0.300 69 H C 1.829 177.071 175.328 -0.143 0.000 1.090 69 H CA 1.965 57.948 56.048 -0.109 0.000 1.327 69 H CB -0.546 29.118 29.762 -0.164 0.000 1.383 69 H HN 0.385 nan 8.280 nan 0.000 0.508 70 L N -0.438 120.539 121.223 -0.411 0.000 2.083 70 L HA -0.148 4.192 4.340 0.000 0.000 0.209 70 L C 2.517 179.330 176.870 -0.096 0.000 1.083 70 L CA 1.016 55.669 54.840 -0.312 0.000 0.752 70 L CB -0.366 41.533 42.059 -0.268 0.000 0.899 70 L HN 0.234 nan 8.230 nan 0.000 0.433 71 V N -0.419 119.465 119.914 -0.051 0.000 2.427 71 V HA -0.224 3.896 4.120 0.000 0.000 0.248 71 V C 2.602 178.763 176.094 0.111 0.000 1.051 71 V CA 1.499 63.832 62.300 0.056 0.000 1.048 71 V CB -0.617 31.234 31.823 0.046 0.000 0.666 71 V HN 0.391 nan 8.190 nan 0.000 0.456 72 R N -0.254 120.267 120.500 0.035 0.000 2.091 72 R HA -0.139 4.201 4.340 0.000 0.000 0.238 72 R C 2.239 178.602 176.300 0.104 0.000 1.136 72 R CA 1.572 57.713 56.100 0.068 0.000 0.959 72 R CB -0.538 29.787 30.300 0.041 0.000 0.856 72 R HN 0.436 nan 8.270 nan 0.000 0.437 73 V N 0.900 120.839 119.914 0.041 0.000 2.261 73 V HA -0.246 3.874 4.120 0.000 0.000 0.246 73 V C 2.512 178.781 176.094 0.291 0.000 1.047 73 V CA 1.918 64.322 62.300 0.174 0.000 1.015 73 V CB -0.880 31.062 31.823 0.198 0.000 0.642 73 V HN 0.393 nan 8.190 nan 0.000 0.446 74 A N 0.671 123.691 122.820 0.333 0.000 1.859 74 A HA -0.334 3.986 4.320 0.000 0.000 0.217 74 A C 2.025 179.941 177.584 0.553 0.000 1.198 74 A CA 2.756 55.128 52.037 0.558 0.000 0.629 74 A CB -0.991 18.335 19.000 0.544 0.000 0.830 74 A HN 0.617 nan 8.150 nan 0.000 0.446 75 N N -0.351 118.630 118.700 0.469 0.000 2.309 75 N HA -0.008 4.732 4.740 0.000 0.000 0.182 75 N C 1.707 177.257 175.510 0.067 0.000 1.018 75 N CA 1.171 54.361 53.050 0.235 0.000 0.876 75 N CB -0.368 38.285 38.487 0.278 0.000 0.972 75 N HN 0.490 nan 8.380 nan 0.000 0.434 76 G N 0.488 109.372 108.800 0.141 0.000 2.418 76 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 76 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 76 G C 1.398 176.336 174.900 0.065 0.000 1.158 76 G CA 0.483 45.664 45.100 0.135 0.000 0.771 76 G HN 0.223 nan 8.290 nan 0.000 0.545 77 L N 0.723 121.998 121.223 0.087 0.000 2.056 77 L HA 0.142 4.482 4.340 0.000 0.000 0.207 77 L C 2.609 179.310 176.870 -0.282 0.000 1.078 77 L CA 2.115 56.941 54.840 -0.024 0.000 0.749 77 L CB -0.563 41.589 42.059 0.155 0.000 0.901 77 L HN 0.196 nan 8.230 nan 0.000 0.433 78 K N -0.221 120.012 120.400 -0.278 0.000 2.063 78 K HA -0.187 4.133 4.320 0.000 0.000 0.208 78 K C 2.110 178.456 176.600 -0.422 0.000 1.048 78 K CA 1.832 57.801 56.287 -0.531 0.000 0.928 78 K CB -0.795 31.039 32.500 -1.110 0.000 0.713 78 K HN 0.409 nan 8.250 nan 0.000 0.442 79 L N 0.306 121.359 121.223 -0.284 0.000 2.012 79 L HA -0.186 4.154 4.340 0.000 0.000 0.210 79 L C 2.167 178.894 176.870 -0.238 0.000 1.073 79 L CA 1.619 56.313 54.840 -0.243 0.000 0.748 79 L CB -0.318 41.608 42.059 -0.222 0.000 0.891 79 L HN 0.293 nan 8.230 nan 0.000 0.431 80 L N -0.564 120.539 121.223 -0.200 0.000 2.012 80 L HA -0.292 4.048 4.340 0.000 0.000 0.210 80 L C 2.603 179.299 176.870 -0.289 0.000 1.073 80 L CA 0.998 55.724 54.840 -0.190 0.000 0.748 80 L CB -0.601 41.343 42.059 -0.192 0.000 0.891 80 L HN 0.268 nan 8.230 nan 0.000 0.431 81 I N 0.049 120.352 120.570 -0.445 0.000 2.163 81 I HA -0.292 3.878 4.170 0.000 0.000 0.243 81 I C 1.997 177.921 176.117 -0.321 0.000 1.085 81 I CA 1.539 62.538 61.300 -0.500 0.000 1.347 81 I CB -1.323 36.104 38.000 -0.956 0.000 1.044 81 I HN 0.387 nan 8.210 nan 0.000 0.408 82 N N 0.517 119.045 118.700 -0.288 0.000 2.575 82 N HA -0.074 4.666 4.740 0.000 0.000 0.192 82 N C 1.188 176.609 175.510 -0.148 0.000 1.200 82 N CA 0.363 53.305 53.050 -0.179 0.000 0.897 82 N CB 0.440 38.832 38.487 -0.158 0.000 0.990 82 N HN 0.209 nan 8.380 nan 0.000 0.449 83 L N 0.111 121.237 121.223 -0.162 0.000 2.731 83 L HA 0.243 4.583 4.340 0.000 0.000 0.240 83 L C 1.708 178.508 176.870 -0.116 0.000 1.120 83 L CA 0.322 55.088 54.840 -0.124 0.000 0.913 83 L CB -0.071 41.919 42.059 -0.116 0.000 1.213 83 L HN 0.062 nan 8.230 nan 0.000 0.515 84 L N -0.484 120.650 121.223 -0.147 0.000 2.447 84 L HA -0.181 4.159 4.340 0.000 0.000 0.225 84 L C 1.197 177.989 176.870 -0.129 0.000 1.148 84 L CA 1.019 55.768 54.840 -0.153 0.000 0.808 84 L CB -0.123 41.823 42.059 -0.188 0.000 0.928 84 L HN 0.240 nan 8.230 nan 0.000 0.448 85 D N -1.223 119.118 120.400 -0.097 0.000 2.433 85 D HA 0.046 4.686 4.640 0.000 0.000 0.211 85 D C 0.036 176.324 176.300 -0.021 0.000 1.114 85 D CA 0.275 54.241 54.000 -0.056 0.000 0.837 85 D CB 0.536 41.308 40.800 -0.047 0.000 0.984 85 D HN 0.158 nan 8.370 nan 0.000 0.505 86 D N 0.261 120.638 120.400 -0.038 0.000 2.607 86 D HA 0.030 4.670 4.640 0.000 0.000 0.318 86 D C 1.300 177.582 176.300 -0.030 0.000 1.212 86 D CA 0.120 54.103 54.000 -0.027 0.000 0.861 86 D CB 1.325 42.103 40.800 -0.037 0.000 1.064 86 D HN 0.083 nan 8.370 nan 0.000 0.500 87 T N -1.849 112.693 114.554 -0.021 0.000 2.803 87 T HA -0.126 4.224 4.350 0.000 0.000 0.269 87 T C 2.064 176.750 174.700 -0.024 0.000 1.052 87 T CA 0.645 62.729 62.100 -0.027 0.000 1.136 87 T CB 0.029 68.888 68.868 -0.015 0.000 0.864 87 T HN 0.240 nan 8.240 nan 0.000 0.467 88 L N 0.485 121.698 121.223 -0.017 0.000 2.072 88 L HA 0.001 4.341 4.340 0.000 0.000 0.205 88 L C 2.966 179.829 176.870 -0.013 0.000 1.079 88 L CA 0.692 55.523 54.840 -0.015 0.000 0.752 88 L CB -0.560 41.492 42.059 -0.012 0.000 0.906 88 L HN 0.169 nan 8.230 nan 0.000 0.436 89 V N 0.084 119.989 119.914 -0.015 0.000 2.295 89 V HA -0.307 3.813 4.120 0.000 0.000 0.246 89 V C 2.436 178.533 176.094 0.005 0.000 1.049 89 V CA 1.722 64.014 62.300 -0.012 0.000 1.024 89 V CB -0.527 31.278 31.823 -0.031 0.000 0.648 89 V HN 0.329 nan 8.190 nan 0.000 0.447 90 L N 0.233 121.449 121.223 -0.012 0.000 1.990 90 L HA -0.279 4.061 4.340 0.000 0.000 0.213 90 L C 2.543 179.411 176.870 -0.004 0.000 1.072 90 L CA 2.603 57.439 54.840 -0.007 0.000 0.755 90 L CB -0.920 41.109 42.059 -0.049 0.000 0.889 90 L HN 0.443 nan 8.230 nan 0.000 0.432 91 Q N -1.221 118.565 119.800 -0.023 0.000 2.077 91 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 91 Q C 2.386 178.372 176.000 -0.023 0.000 0.989 91 Q CA 2.411 58.194 55.803 -0.035 0.000 0.853 91 Q CB -0.296 28.422 28.738 -0.033 0.000 0.907 91 Q HN 0.669 nan 8.270 nan 0.000 0.418 92 S N -0.617 115.084 115.700 0.002 0.000 2.343 92 S HA -0.256 4.214 4.470 0.000 0.000 0.219 92 S C 1.889 176.515 174.600 0.043 0.000 1.033 92 S CA 1.694 59.905 58.200 0.018 0.000 1.014 92 S CB -0.567 62.646 63.200 0.023 0.000 0.915 92 S HN 0.710 nan 8.310 nan 0.000 0.435 93 H N 0.468 119.522 119.070 -0.026 0.000 2.387 93 H HA -0.006 4.550 4.556 0.000 0.000 0.299 93 H C 1.864 177.205 175.328 0.022 0.000 1.099 93 H CA 1.741 57.780 56.048 -0.014 0.000 1.315 93 H CB -0.570 29.157 29.762 -0.057 0.000 1.380 93 H HN 0.303 nan 8.280 nan 0.000 0.513 94 L N 0.078 121.195 121.223 -0.175 0.000 2.079 94 L HA -0.044 4.296 4.340 0.000 0.000 0.210 94 L C 2.668 179.418 176.870 -0.200 0.000 1.081 94 L CA 1.953 56.653 54.840 -0.234 0.000 0.752 94 L CB -1.297 40.670 42.059 -0.154 0.000 0.896 94 L HN 0.549 nan 8.230 nan 0.000 0.433 95 G N -2.474 106.255 108.800 -0.119 0.000 2.408 95 G HA2 -0.333 3.627 3.960 0.000 0.000 0.217 95 G HA3 -0.333 3.627 3.960 0.000 0.000 0.217 95 G C 1.576 176.438 174.900 -0.064 0.000 1.150 95 G CA 0.910 45.960 45.100 -0.082 0.000 0.776 95 G HN 0.536 nan 8.290 nan 0.000 0.542 96 H N -0.192 118.793 119.070 -0.142 0.000 2.319 96 H HA -0.032 4.524 4.556 0.000 0.000 0.299 96 H C 2.363 177.620 175.328 -0.118 0.000 1.092 96 H CA 1.585 57.570 56.048 -0.105 0.000 1.302 96 H CB -0.153 29.576 29.762 -0.054 0.000 1.373 96 H HN 0.217 nan 8.280 nan 0.000 0.497 97 L N 0.333 121.482 121.223 -0.123 0.000 2.083 97 L HA -0.057 4.283 4.340 0.000 0.000 0.209 97 L C 2.497 179.404 176.870 0.062 0.000 1.083 97 L CA 1.756 56.575 54.840 -0.034 0.000 0.752 97 L CB -1.143 40.828 42.059 -0.146 0.000 0.899 97 L HN 0.459 nan 8.230 nan 0.000 0.433 98 A N -0.679 122.102 122.820 -0.065 0.000 1.865 98 A HA -0.244 4.076 4.320 0.000 0.000 0.217 98 A C 1.992 179.569 177.584 -0.011 0.000 1.191 98 A CA 2.017 54.016 52.037 -0.064 0.000 0.623 98 A CB -0.859 18.067 19.000 -0.124 0.000 0.826 98 A HN 0.506 nan 8.150 nan 0.000 0.444 99 D N -0.403 119.952 120.400 -0.074 0.000 2.144 99 D HA -0.157 4.483 4.640 0.000 0.000 0.199 99 D C 2.127 178.374 176.300 -0.089 0.000 0.984 99 D CA 1.432 55.377 54.000 -0.092 0.000 0.834 99 D CB -0.515 40.197 40.800 -0.147 0.000 0.955 99 D HN 0.641 nan 8.370 nan 0.000 0.465 100 Q N -0.518 119.208 119.800 -0.124 0.000 2.181 100 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 100 Q C 1.713 177.630 176.000 -0.139 0.000 0.980 100 Q CA 1.189 56.907 55.803 -0.141 0.000 0.862 100 Q CB -0.131 28.516 28.738 -0.152 0.000 0.905 100 Q HN 0.533 nan 8.270 nan 0.000 0.429 101 H N -0.675 118.419 119.070 0.040 0.000 2.497 101 H HA 0.081 4.637 4.556 0.000 0.000 0.282 101 H C 1.687 177.058 175.328 0.071 0.000 1.003 101 H CA 0.652 56.765 56.048 0.108 0.000 1.307 101 H CB 0.271 30.167 29.762 0.224 0.000 1.437 101 H HN 0.125 nan 8.280 nan 0.000 0.544 102 I N 0.451 121.093 120.570 0.121 0.000 2.493 102 I HA -0.222 3.948 4.170 0.000 0.000 0.254 102 I C 1.523 177.659 176.117 0.032 0.000 1.160 102 I CA 1.253 62.589 61.300 0.061 0.000 1.445 102 I CB -0.094 37.915 38.000 0.016 0.000 1.086 102 I HN 0.310 nan 8.210 nan 0.000 0.433 103 Q N 0.421 120.225 119.800 0.008 0.000 2.482 103 Q HA 0.028 4.368 4.340 0.000 0.000 0.209 103 Q C 0.169 176.164 176.000 -0.007 0.000 0.961 103 Q CA 0.274 56.072 55.803 -0.009 0.000 0.945 103 Q CB 0.294 29.014 28.738 -0.031 0.000 1.012 103 Q HN 0.212 nan 8.270 nan 0.000 0.515 104 R N 1.956 122.461 120.500 0.009 0.000 2.280 104 R HA 0.171 4.511 4.340 0.000 0.000 0.326 104 R C -0.409 175.914 176.300 0.038 0.000 1.080 104 R CA -0.223 55.881 56.100 0.007 0.000 1.002 104 R CB 0.269 30.571 30.300 0.003 0.000 1.136 104 R HN 0.088 nan 8.270 nan 0.000 0.509 105 K N 0.424 120.838 120.400 0.022 0.000 2.448 105 K HA 0.137 4.457 4.320 0.000 0.000 0.278 105 K C 0.726 177.356 176.600 0.050 0.000 1.009 105 K CA 1.308 57.616 56.287 0.034 0.000 0.995 105 K CB 0.350 32.862 32.500 0.019 0.000 0.917 105 K HN 0.690 nan 8.250 nan 0.000 0.481 106 G N 2.011 110.859 108.800 0.079 0.000 2.259 106 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 106 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 106 G C -0.217 174.818 174.900 0.226 0.000 1.001 106 G CA -0.043 45.133 45.100 0.127 0.000 0.627 106 G HN 0.551 nan 8.290 nan 0.000 0.501 107 V N 3.139 123.183 119.914 0.216 0.000 2.508 107 V HA 0.556 4.676 4.120 0.000 0.000 0.281 107 V C 1.013 177.259 176.094 0.254 0.000 1.041 107 V CA 0.772 63.273 62.300 0.335 0.000 1.016 107 V CB 0.826 32.867 31.823 0.364 0.000 0.984 107 V HN 0.855 nan 8.190 nan 0.000 0.478 108 T N 1.568 116.247 114.554 0.207 0.000 2.940 108 T HA 0.464 4.814 4.350 0.000 0.000 0.288 108 T C 0.788 175.556 174.700 0.113 0.000 1.045 108 T CA -0.906 61.201 62.100 0.011 0.000 1.018 108 T CB 1.888 70.590 68.868 -0.277 0.000 1.151 108 T HN 0.437 nan 8.240 nan 0.000 0.529 109 K N 0.110 120.534 120.400 0.041 0.000 2.057 109 K HA -0.115 4.205 4.320 0.000 0.000 0.207 109 K C 2.191 178.818 176.600 0.045 0.000 1.049 109 K CA 1.411 57.733 56.287 0.058 0.000 0.931 109 K CB -0.131 32.364 32.500 -0.008 0.000 0.714 109 K HN 0.757 nan 8.250 nan 0.000 0.440 110 E N 0.090 120.253 120.200 -0.062 0.000 2.097 110 E HA -0.221 4.129 4.350 0.000 0.000 0.196 110 E C 1.734 178.232 176.600 -0.171 0.000 1.000 110 E CA 1.394 57.733 56.400 -0.101 0.000 0.804 110 E CB 0.005 29.629 29.700 -0.126 0.000 0.740 110 E HN 0.311 nan 8.360 nan 0.000 0.454 111 Y N -0.753 119.475 120.300 -0.119 0.000 2.293 111 Y HA -0.130 4.420 4.550 0.000 0.000 0.291 111 Y C 2.029 177.782 175.900 -0.245 0.000 1.137 111 Y CA 0.689 58.639 58.100 -0.250 0.000 1.202 111 Y CB -0.729 37.679 38.460 -0.087 0.000 0.990 111 Y HN 0.100 nan 8.280 nan 0.000 0.537 112 F N -0.376 119.604 119.950 0.049 0.000 2.325 112 F HA -0.095 4.432 4.527 0.000 0.000 0.299 112 F C 2.584 178.376 175.800 -0.013 0.000 1.090 112 F CA 1.049 59.058 58.000 0.014 0.000 1.392 112 F CB -0.225 38.744 39.000 -0.051 0.000 1.053 112 F HN -0.118 nan 8.300 nan 0.000 0.521 113 R N 0.432 120.981 120.500 0.081 0.000 2.073 113 R HA -0.128 4.212 4.340 0.000 0.000 0.234 113 R C 2.472 178.770 176.300 -0.002 0.000 1.134 113 R CA 1.496 57.605 56.100 0.016 0.000 0.952 113 R CB -0.979 29.331 30.300 0.016 0.000 0.850 113 R HN 0.384 nan 8.270 nan 0.000 0.433 114 G N 1.052 109.731 108.800 -0.201 0.000 2.418 114 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 114 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 114 G C 1.368 176.228 174.900 -0.067 0.000 1.158 114 G CA 0.716 45.661 45.100 -0.257 0.000 0.771 114 G HN 0.336 nan 8.290 nan 0.000 0.545 115 I N 1.513 122.048 120.570 -0.059 0.000 2.394 115 I HA 0.043 4.213 4.170 0.000 0.000 0.251 115 I C 2.774 179.002 176.117 0.186 0.000 1.136 115 I CA 1.431 62.727 61.300 -0.006 0.000 1.425 115 I CB -0.353 37.642 38.000 -0.007 0.000 1.079 115 I HN 0.123 nan 8.210 nan 0.000 0.425 116 G N -0.328 108.646 108.800 0.291 0.000 2.421 116 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 116 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 116 G C 1.526 176.532 174.900 0.176 0.000 1.171 116 G CA 0.882 46.154 45.100 0.287 0.000 0.775 116 G HN 0.475 nan 8.290 nan 0.000 0.543 117 E N 0.588 120.864 120.200 0.127 0.000 2.110 117 E HA 0.007 4.357 4.350 0.000 0.000 0.193 117 E C 2.859 179.450 176.600 -0.014 0.000 0.988 117 E CA 0.740 57.185 56.400 0.075 0.000 0.804 117 E CB -0.166 29.562 29.700 0.047 0.000 0.745 117 E HN 0.423 nan 8.360 nan 0.000 0.458 118 A N 0.669 123.448 122.820 -0.068 0.000 1.873 118 A HA -0.142 4.178 4.320 0.000 0.000 0.215 118 A C 1.909 179.356 177.584 -0.228 0.000 1.186 118 A CA 1.000 52.926 52.037 -0.186 0.000 0.616 118 A CB -0.736 18.094 19.000 -0.283 0.000 0.823 118 A HN 0.189 nan 8.150 nan 0.000 0.442 119 F N 0.210 120.045 119.950 -0.192 0.000 2.134 119 F HA -0.135 4.392 4.527 0.000 0.000 0.299 119 F C 2.784 178.455 175.800 -0.216 0.000 1.097 119 F CA 1.166 59.020 58.000 -0.244 0.000 1.264 119 F CB -0.178 38.653 39.000 -0.282 0.000 1.001 119 F HN 0.269 nan 8.300 nan 0.000 0.479 120 A N -0.441 122.453 122.820 0.123 0.000 2.019 120 A HA -0.193 4.127 4.320 0.000 0.000 0.219 120 A C 2.132 179.750 177.584 0.057 0.000 1.164 120 A CA 1.695 53.819 52.037 0.146 0.000 0.644 120 A CB -0.573 18.548 19.000 0.200 0.000 0.805 120 A HN 0.331 nan 8.150 nan 0.000 0.449 121 R N -1.286 119.204 120.500 -0.016 0.000 2.112 121 R HA 0.076 4.416 4.340 0.000 0.000 0.216 121 R C 1.929 178.173 176.300 -0.092 0.000 1.080 121 R CA 1.155 57.231 56.100 -0.040 0.000 0.996 121 R CB -0.107 30.159 30.300 -0.056 0.000 0.902 121 R HN 0.314 nan 8.270 nan 0.000 0.449 122 V N 0.741 120.557 119.914 -0.163 0.000 2.302 122 V HA -0.153 3.967 4.120 0.000 0.000 0.243 122 V C 2.192 178.119 176.094 -0.279 0.000 1.036 122 V CA 1.346 63.514 62.300 -0.219 0.000 1.020 122 V CB -0.338 31.306 31.823 -0.298 0.000 0.657 122 V HN 0.284 nan 8.190 nan 0.000 0.453 123 L N 0.810 121.801 121.223 -0.385 0.000 2.013 123 L HA -0.149 4.191 4.340 0.000 0.000 0.212 123 L C 0.059 176.520 176.870 -0.683 0.000 1.073 123 L CA 1.965 56.389 54.840 -0.693 0.000 0.753 123 L CB -2.027 39.292 42.059 -1.233 0.000 0.890 123 L HN 0.374 nan 8.230 nan 0.000 0.432 124 P HA -0.186 nan 4.420 nan 0.000 0.223 124 P C 1.207 178.435 177.300 -0.121 0.000 1.144 124 P CA 1.353 64.377 63.100 -0.128 0.000 0.783 124 P CB 0.006 31.752 31.700 0.076 0.000 0.771 125 Q N -0.528 119.177 119.800 -0.159 0.000 2.398 125 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 125 Q C 2.012 177.926 176.000 -0.143 0.000 0.932 125 Q CA 0.766 56.496 55.803 -0.121 0.000 0.916 125 Q CB 0.028 28.701 28.738 -0.107 0.000 1.024 125 Q HN 0.236 nan 8.270 nan 0.000 0.504 126 V N -1.988 117.801 119.914 -0.208 0.000 3.307 126 V HA 0.253 4.373 4.120 0.000 0.000 0.253 126 V C 0.501 176.480 176.094 -0.192 0.000 1.149 126 V CA 0.030 62.210 62.300 -0.200 0.000 1.112 126 V CB -0.164 31.519 31.823 -0.232 0.000 0.777 126 V HN 0.189 nan 8.190 nan 0.000 0.464 127 L N -1.608 119.483 121.223 -0.219 0.000 2.434 127 L HA 0.878 5.218 4.340 0.000 0.000 0.260 127 L C -0.617 176.223 176.870 -0.051 0.000 0.983 127 L CA -0.467 54.288 54.840 -0.141 0.000 0.820 127 L CB 2.076 44.037 42.059 -0.164 0.000 1.361 127 L HN -0.068 nan 8.230 nan 0.000 0.410 128 S N -0.352 115.352 115.700 0.006 0.000 2.693 128 S HA 0.363 4.833 4.470 0.000 0.000 0.276 128 S C 0.275 174.945 174.600 0.116 0.000 1.192 128 S CA -0.244 57.991 58.200 0.057 0.000 0.994 128 S CB 1.307 64.528 63.200 0.034 0.000 1.012 128 S HN 0.985 nan 8.310 nan 0.000 0.550 129 C N 1.051 120.425 119.300 0.123 0.000 4.268 129 C HA -0.182 4.278 4.460 0.000 0.000 0.299 129 C C 0.032 175.147 174.990 0.209 0.000 1.429 129 C CA -0.038 59.063 59.018 0.139 0.000 2.018 129 C CB -2.706 25.113 27.740 0.131 0.000 1.277 129 C HN 0.713 nan 8.230 nan 0.000 0.767 130 F N 2.348 122.323 119.950 0.042 0.000 2.411 130 F HA 0.364 4.891 4.527 0.000 0.000 0.355 130 F C 0.494 176.332 175.800 0.063 0.000 1.117 130 F CA -0.991 57.034 58.000 0.042 0.000 1.139 130 F CB 0.206 39.194 39.000 -0.019 0.000 1.120 130 F HN 0.304 nan 8.300 nan 0.000 0.493 131 N N 5.880 124.308 118.700 -0.454 0.000 2.739 131 N HA 0.062 4.802 4.740 0.000 0.000 0.266 131 N C 1.056 176.157 175.510 -0.683 0.000 1.168 131 N CA -0.325 52.487 53.050 -0.396 0.000 1.055 131 N CB 0.629 39.017 38.487 -0.165 0.000 1.393 131 N HN 0.728 nan 8.380 nan 0.000 0.514 132 V N 3.105 122.656 119.914 -0.604 0.000 2.490 132 V HA -0.206 3.914 4.120 0.000 0.000 0.250 132 V C 1.127 177.174 176.094 -0.078 0.000 1.061 132 V CA 1.960 64.043 62.300 -0.363 0.000 1.064 132 V CB -0.236 31.587 31.823 -0.000 0.000 0.670 132 V HN 0.635 nan 8.190 nan 0.000 0.461 133 D N 0.616 120.963 120.400 -0.088 0.000 2.084 133 D HA -0.109 4.531 4.640 0.000 0.000 0.194 133 D C 2.256 178.527 176.300 -0.049 0.000 0.990 133 D CA 1.805 55.775 54.000 -0.050 0.000 0.826 133 D CB -0.441 40.330 40.800 -0.048 0.000 0.971 133 D HN 0.533 nan 8.370 nan 0.000 0.453 134 A N 0.633 123.417 122.820 -0.059 0.000 1.902 134 A HA -0.189 4.131 4.320 0.000 0.000 0.217 134 A C 2.103 179.686 177.584 -0.001 0.000 1.181 134 A CA 1.307 53.322 52.037 -0.037 0.000 0.623 134 A CB -1.214 17.769 19.000 -0.029 0.000 0.818 134 A HN 0.521 nan 8.150 nan 0.000 0.443 135 W N 1.234 122.446 121.300 -0.146 0.000 2.335 135 W HA -0.234 4.426 4.660 0.000 0.000 0.311 135 W C 1.733 178.281 176.519 0.049 0.000 1.213 135 W CA 2.017 59.347 57.345 -0.025 0.000 1.274 135 W CB -0.690 28.785 29.460 0.025 0.000 1.148 135 W HN 0.549 nan 8.180 nan 0.000 0.498 136 N N 0.017 118.780 118.700 0.104 0.000 2.120 136 N HA -0.198 4.542 4.740 0.000 0.000 0.188 136 N C 1.899 177.283 175.510 -0.210 0.000 1.024 136 N CA 1.480 54.523 53.050 -0.013 0.000 0.852 136 N CB -0.352 38.093 38.487 -0.069 0.000 1.003 136 N HN 0.029 nan 8.380 nan 0.000 0.424 137 R N 0.380 120.771 120.500 -0.181 0.000 2.083 137 R HA -0.069 4.271 4.340 0.000 0.000 0.237 137 R C 2.185 178.413 176.300 -0.121 0.000 1.137 137 R CA 1.542 57.548 56.100 -0.158 0.000 0.951 137 R CB -0.376 29.858 30.300 -0.109 0.000 0.851 137 R HN 0.328 nan 8.270 nan 0.000 0.434 138 c N -1.062 117.439 118.600 -0.165 0.000 2.486 138 c HA 0.018 4.588 4.570 0.000 0.000 0.279 138 c C 2.307 176.241 174.090 -0.260 0.000 1.302 138 c CA -0.081 56.119 56.329 -0.215 0.000 1.720 138 c CB -0.890 41.462 42.510 -0.263 0.000 2.030 138 c HN 0.477 nan 8.230 nan 0.000 0.490 139 F N 1.132 120.780 119.950 -0.504 0.000 2.171 139 F HA -0.165 4.362 4.527 0.000 0.000 0.300 139 F C 2.449 178.179 175.800 -0.117 0.000 1.090 139 F CA 1.903 59.624 58.000 -0.464 0.000 1.293 139 F CB -0.389 38.207 39.000 -0.674 0.000 1.013 139 F HN 0.317 nan 8.300 nan 0.000 0.486 140 H N -0.586 118.449 119.070 -0.058 0.000 2.353 140 H HA -0.080 4.476 4.556 0.000 0.000 0.300 140 H C 2.436 177.664 175.328 -0.166 0.000 1.090 140 H CA 1.497 57.507 56.048 -0.064 0.000 1.327 140 H CB -0.402 29.360 29.762 0.000 0.000 1.383 140 H HN 0.045 nan 8.280 nan 0.000 0.508 141 R N 0.956 121.425 120.500 -0.052 0.000 2.081 141 R HA -0.093 4.247 4.340 0.000 0.000 0.235 141 R C 2.199 178.375 176.300 -0.206 0.000 1.131 141 R CA 1.076 57.105 56.100 -0.118 0.000 0.960 141 R CB -0.624 29.606 30.300 -0.117 0.000 0.856 141 R HN 0.344 nan 8.270 nan 0.000 0.436 142 L N -0.059 120.982 121.223 -0.304 0.000 1.994 142 L HA -0.162 4.178 4.340 0.000 0.000 0.208 142 L C 2.602 179.214 176.870 -0.430 0.000 1.071 142 L CA 1.083 55.694 54.840 -0.382 0.000 0.745 142 L CB -0.552 41.204 42.059 -0.506 0.000 0.892 142 L HN -0.031 nan 8.230 nan 0.000 0.431 143 V N 0.084 119.684 119.914 -0.523 0.000 2.407 143 V HA -0.289 3.831 4.120 0.000 0.000 0.248 143 V C 2.740 178.591 176.094 -0.405 0.000 1.055 143 V CA 1.657 63.655 62.300 -0.502 0.000 1.049 143 V CB -0.733 30.850 31.823 -0.400 0.000 0.662 143 V HN 0.484 nan 8.190 nan 0.000 0.455 144 A N 0.329 122.981 122.820 -0.280 0.000 1.908 144 A HA -0.299 4.021 4.320 0.000 0.000 0.218 144 A C 2.302 179.751 177.584 -0.226 0.000 1.181 144 A CA 2.405 54.318 52.037 -0.208 0.000 0.627 144 A CB -0.513 18.407 19.000 -0.133 0.000 0.818 144 A HN 0.479 nan 8.150 nan 0.000 0.445 145 R N 0.144 120.500 120.500 -0.239 0.000 2.073 145 R HA 0.072 4.412 4.340 0.000 0.000 0.229 145 R C 1.759 177.893 176.300 -0.277 0.000 1.120 145 R CA 1.659 57.627 56.100 -0.219 0.000 0.967 145 R CB -0.816 29.370 30.300 -0.190 0.000 0.862 145 R HN 0.544 nan 8.270 nan 0.000 0.436 146 I N 0.242 120.578 120.570 -0.390 0.000 2.226 146 I HA -0.171 3.999 4.170 0.000 0.000 0.245 146 I C 1.625 177.405 176.117 -0.561 0.000 1.100 146 I CA 1.572 62.575 61.300 -0.496 0.000 1.374 146 I CB -0.250 37.334 38.000 -0.693 0.000 1.057 146 I HN 0.228 nan 8.210 nan 0.000 0.413 147 A N -0.108 122.343 122.820 -0.615 0.000 2.460 147 A HA 0.054 4.374 4.320 0.000 0.000 0.258 147 A C 2.017 179.456 177.584 -0.242 0.000 1.300 147 A CA -0.179 51.572 52.037 -0.478 0.000 0.913 147 A CB -0.337 18.355 19.000 -0.514 0.000 1.031 147 A HN 0.236 nan 8.150 nan 0.000 0.512 148 K N 0.385 120.658 120.400 -0.210 0.000 2.074 148 K HA -0.183 4.137 4.320 0.000 0.000 0.209 148 K C 0.081 176.623 176.600 -0.096 0.000 1.048 148 K CA 1.866 58.071 56.287 -0.136 0.000 0.926 148 K CB 0.032 32.459 32.500 -0.123 0.000 0.713 148 K HN 0.388 nan 8.250 nan 0.000 0.444 149 D N -0.071 120.275 120.400 -0.090 0.000 2.440 149 D HA 0.059 4.699 4.640 0.000 0.000 0.216 149 D C 1.302 177.579 176.300 -0.038 0.000 1.150 149 D CA -0.004 53.962 54.000 -0.056 0.000 0.832 149 D CB 0.484 41.255 40.800 -0.048 0.000 0.992 149 D HN 0.203 nan 8.370 nan 0.000 0.502 150 L N 1.038 122.235 121.223 -0.044 0.000 2.131 150 L HA 0.047 4.387 4.340 0.000 0.000 0.206 150 L C -1.037 175.838 176.870 0.009 0.000 1.087 150 L CA 0.585 55.424 54.840 -0.002 0.000 0.767 150 L CB -1.190 40.877 42.059 0.014 0.000 0.917 150 L HN 0.022 nan 8.230 nan 0.000 0.441 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 151 P CB 0.000 31.687 31.700 -0.021 0.000 0.726