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 3hx2_1_G DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGPEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.207 58.200 0.011 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 S N 2.919 118.620 115.700 0.002 0.000 2.550 3 S HA 0.017 4.487 4.470 -0.001 0.000 0.285 3 S C 1.597 176.188 174.600 -0.014 0.000 1.326 3 S CA 1.019 59.212 58.200 -0.011 0.000 1.037 3 S CB 0.489 63.675 63.200 -0.024 0.000 0.838 3 S HN 0.842 nan 8.310 nan 0.000 0.519 4 Q N 3.400 123.188 119.800 -0.019 0.000 2.230 4 Q HA -0.003 4.337 4.340 -0.001 0.000 0.202 4 Q C 1.810 177.794 176.000 -0.028 0.000 0.963 4 Q CA 1.613 57.404 55.803 -0.020 0.000 0.866 4 Q CB -0.537 28.189 28.738 -0.019 0.000 0.931 4 Q HN 0.924 nan 8.270 nan 0.000 0.452 5 I N -1.998 118.547 120.570 -0.041 0.000 3.228 5 I HA 0.149 4.319 4.170 -0.001 0.000 0.279 5 I C 1.067 177.146 176.117 -0.063 0.000 1.221 5 I CA -0.580 60.685 61.300 -0.057 0.000 1.458 5 I CB -0.008 37.945 38.000 -0.079 0.000 1.105 5 I HN -0.057 nan 8.210 nan 0.000 0.445 6 R N 2.955 123.425 120.500 -0.051 0.000 2.523 6 R HA -0.008 4.332 4.340 -0.001 0.000 0.281 6 R C -0.400 175.896 176.300 -0.006 0.000 0.969 6 R CA 0.804 56.886 56.100 -0.029 0.000 1.093 6 R CB 0.214 30.522 30.300 0.013 0.000 0.917 6 R HN 0.558 nan 8.270 nan 0.000 0.408 7 Q N 3.703 123.508 119.800 0.008 0.000 2.380 7 Q HA 0.046 4.386 4.340 -0.001 0.000 0.245 7 Q C -1.191 174.843 176.000 0.056 0.000 0.893 7 Q CA -0.457 55.358 55.803 0.019 0.000 0.922 7 Q CB 1.089 29.822 28.738 -0.008 0.000 1.432 7 Q HN 0.840 nan 8.270 nan 0.000 0.434 8 N N 2.317 121.058 118.700 0.068 0.000 2.735 8 N HA -0.265 4.474 4.740 -0.001 0.000 0.248 8 N C -2.162 173.437 175.510 0.148 0.000 1.083 8 N CA 0.946 54.044 53.050 0.080 0.000 0.703 8 N CB -0.879 37.646 38.487 0.064 0.000 1.005 8 N HN 0.568 nan 8.380 nan 0.000 0.550 9 Y N 0.800 121.095 120.300 -0.010 0.000 2.464 9 Y HA 0.431 4.981 4.550 -0.000 0.000 0.326 9 Y C 0.149 176.044 175.900 -0.009 0.000 0.969 9 Y CA -0.684 57.411 58.100 -0.009 0.000 1.270 9 Y CB 0.352 38.800 38.460 -0.020 0.000 1.103 9 Y HN 0.258 nan 8.280 nan 0.000 0.491 10 S N 1.664 117.228 115.700 -0.227 0.000 2.572 10 S HA 0.009 4.479 4.470 -0.001 0.000 0.279 10 S C 1.426 175.874 174.600 -0.253 0.000 1.341 10 S CA 0.121 58.209 58.200 -0.186 0.000 1.043 10 S CB 1.166 64.274 63.200 -0.153 0.000 0.887 10 S HN 0.841 nan 8.310 nan 0.000 0.516 11 T N -0.332 114.146 114.554 -0.126 0.000 2.833 11 T HA -0.142 4.208 4.350 -0.001 0.000 0.269 11 T C 0.923 175.551 174.700 -0.119 0.000 1.054 11 T CA 1.516 63.559 62.100 -0.095 0.000 1.135 11 T CB -0.720 68.122 68.868 -0.044 0.000 0.869 11 T HN 0.644 nan 8.240 nan 0.000 0.466 12 D N 1.140 121.467 120.400 -0.122 0.000 2.117 12 D HA -0.017 4.623 4.640 -0.001 0.000 0.198 12 D C 2.347 178.563 176.300 -0.140 0.000 0.982 12 D CA 0.804 54.742 54.000 -0.104 0.000 0.828 12 D CB -0.607 40.144 40.800 -0.081 0.000 0.967 12 D HN 0.362 nan 8.370 nan 0.000 0.464 13 V N 1.082 120.858 119.914 -0.230 0.000 2.358 13 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 13 V C 2.471 178.400 176.094 -0.275 0.000 1.047 13 V CA 1.725 63.858 62.300 -0.279 0.000 1.035 13 V CB -0.460 31.096 31.823 -0.446 0.000 0.658 13 V HN 0.223 nan 8.190 nan 0.000 0.452 14 E N 0.498 120.481 120.200 -0.362 0.000 2.049 14 E HA -0.285 4.065 4.350 -0.001 0.000 0.198 14 E C 2.233 178.806 176.600 -0.046 0.000 1.007 14 E CA 1.707 58.042 56.400 -0.109 0.000 0.809 14 E CB -0.282 29.421 29.700 0.005 0.000 0.749 14 E HN 0.544 nan 8.360 nan 0.000 0.450 15 A N 1.002 123.782 122.820 -0.066 0.000 1.940 15 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 15 A C 2.355 179.914 177.584 -0.043 0.000 1.176 15 A CA 1.947 53.955 52.037 -0.047 0.000 0.631 15 A CB -0.726 18.247 19.000 -0.045 0.000 0.814 15 A HN 0.449 nan 8.150 nan 0.000 0.446 16 A N -0.627 122.163 122.820 -0.050 0.000 1.873 16 A HA 0.033 4.352 4.320 -0.001 0.000 0.215 16 A C 2.216 179.791 177.584 -0.015 0.000 1.186 16 A CA 1.654 53.672 52.037 -0.032 0.000 0.616 16 A CB -0.927 18.050 19.000 -0.039 0.000 0.823 16 A HN 0.379 nan 8.150 nan 0.000 0.442 17 V N 1.095 121.003 119.914 -0.010 0.000 2.332 17 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 17 V C 2.377 178.464 176.094 -0.012 0.000 1.055 17 V CA 2.159 64.468 62.300 0.015 0.000 1.038 17 V CB -0.948 30.914 31.823 0.066 0.000 0.651 17 V HN 0.555 nan 8.190 nan 0.000 0.450 18 N N -0.264 118.411 118.700 -0.042 0.000 2.120 18 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 18 N C 2.174 177.639 175.510 -0.076 0.000 1.024 18 N CA 1.801 54.790 53.050 -0.102 0.000 0.852 18 N CB -0.304 38.114 38.487 -0.116 0.000 1.003 18 N HN 0.414 nan 8.380 nan 0.000 0.424 19 S N 0.488 116.167 115.700 -0.035 0.000 2.383 19 S HA -0.035 4.435 4.470 -0.001 0.000 0.227 19 S C 1.824 176.439 174.600 0.025 0.000 1.026 19 S CA 0.408 58.601 58.200 -0.011 0.000 0.981 19 S CB -0.215 62.981 63.200 -0.007 0.000 0.818 19 S HN 0.187 nan 8.310 nan 0.000 0.472 20 L N 1.732 122.980 121.223 0.042 0.000 2.046 20 L HA 0.036 4.376 4.340 -0.001 0.000 0.208 20 L C 2.246 179.237 176.870 0.201 0.000 1.077 20 L CA 1.589 56.497 54.840 0.114 0.000 0.747 20 L CB -1.014 41.097 42.059 0.086 0.000 0.896 20 L HN 0.183 nan 8.230 nan 0.000 0.432 21 V N 0.358 120.336 119.914 0.108 0.000 2.332 21 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 21 V C 2.553 178.721 176.094 0.122 0.000 1.055 21 V CA 2.054 64.427 62.300 0.122 0.000 1.038 21 V CB -0.939 30.867 31.823 -0.030 0.000 0.651 21 V HN 0.641 nan 8.190 nan 0.000 0.450 22 N N -0.075 118.656 118.700 0.052 0.000 2.120 22 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 22 N C 1.906 177.473 175.510 0.095 0.000 1.024 22 N CA 1.360 54.441 53.050 0.052 0.000 0.852 22 N CB -0.066 38.437 38.487 0.025 0.000 1.003 22 N HN 0.334 nan 8.380 nan 0.000 0.424 23 L N 0.847 122.134 121.223 0.107 0.000 2.012 23 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 23 L C 1.826 178.738 176.870 0.071 0.000 1.073 23 L CA 1.653 56.533 54.840 0.066 0.000 0.748 23 L CB -1.236 40.845 42.059 0.036 0.000 0.891 23 L HN 0.202 nan 8.230 nan 0.000 0.431 24 Y N -1.117 119.270 120.300 0.146 0.000 2.242 24 Y HA -0.199 4.351 4.550 -0.001 0.000 0.291 24 Y C 2.434 178.526 175.900 0.321 0.000 1.137 24 Y CA 1.323 59.575 58.100 0.253 0.000 1.181 24 Y CB -0.300 38.363 38.460 0.339 0.000 0.989 24 Y HN 0.113 nan 8.280 nan 0.000 0.527 25 L N -0.341 121.090 121.223 0.346 0.000 2.042 25 L HA -0.294 4.046 4.340 -0.001 0.000 0.210 25 L C 2.589 179.588 176.870 0.215 0.000 1.076 25 L CA 1.686 56.620 54.840 0.157 0.000 0.749 25 L CB -0.445 41.583 42.059 -0.053 0.000 0.893 25 L HN 0.295 nan 8.230 nan 0.000 0.432 26 Q N -0.483 119.422 119.800 0.175 0.000 2.123 26 Q HA -0.183 4.157 4.340 -0.001 0.000 0.199 26 Q C 2.278 178.349 176.000 0.117 0.000 0.966 26 Q CA 1.348 57.248 55.803 0.162 0.000 0.845 26 Q CB 0.006 28.797 28.738 0.089 0.000 0.907 26 Q HN 0.523 nan 8.270 nan 0.000 0.439 27 A N 0.312 123.178 122.820 0.077 0.000 1.865 27 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 27 A C 2.205 179.848 177.584 0.098 0.000 1.191 27 A CA 1.950 53.978 52.037 -0.015 0.000 0.623 27 A CB -1.195 17.792 19.000 -0.022 0.000 0.826 27 A HN 0.468 nan 8.150 nan 0.000 0.444 28 S N -1.943 113.940 115.700 0.304 0.000 2.374 28 S HA -0.225 4.245 4.470 -0.001 0.000 0.227 28 S C 1.974 176.792 174.600 0.364 0.000 1.037 28 S CA 1.851 60.285 58.200 0.390 0.000 1.024 28 S CB -0.567 62.921 63.200 0.480 0.000 0.861 28 S HN 0.601 nan 8.310 nan 0.000 0.456 29 Y N 2.525 122.917 120.300 0.155 0.000 2.181 29 Y HA -0.068 4.481 4.550 -0.001 0.000 0.288 29 Y C 2.604 178.552 175.900 0.080 0.000 1.146 29 Y CA 1.893 60.063 58.100 0.117 0.000 1.164 29 Y CB -1.317 37.196 38.460 0.088 0.000 0.982 29 Y HN 0.310 nan 8.280 nan 0.000 0.515 30 T N 0.093 114.647 114.554 -0.001 0.000 2.652 30 T HA -0.249 4.100 4.350 -0.001 0.000 0.267 30 T C 1.671 176.233 174.700 -0.230 0.000 1.039 30 T CA 2.044 64.027 62.100 -0.196 0.000 1.153 30 T CB -0.830 67.829 68.868 -0.348 0.000 0.863 30 T HN 0.306 nan 8.240 nan 0.000 0.428 31 Y N 1.145 121.389 120.300 -0.093 0.000 2.193 31 Y HA -0.065 4.485 4.550 -0.000 0.000 0.285 31 Y C 2.234 178.126 175.900 -0.014 0.000 1.166 31 Y CA 0.203 58.233 58.100 -0.116 0.000 1.181 31 Y CB -0.994 37.462 38.460 -0.006 0.000 0.976 31 Y HN 0.118 nan 8.280 nan 0.000 0.520 32 L N -0.808 120.577 121.223 0.271 0.000 2.012 32 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 32 L C 2.563 179.637 176.870 0.340 0.000 1.073 32 L CA 2.237 57.281 54.840 0.341 0.000 0.748 32 L CB -1.335 40.971 42.059 0.413 0.000 0.891 32 L HN 0.164 nan 8.230 nan 0.000 0.431 33 S N -0.892 114.930 115.700 0.204 0.000 2.359 33 S HA -0.197 4.273 4.470 -0.001 0.000 0.224 33 S C 2.075 176.764 174.600 0.150 0.000 1.035 33 S CA 1.797 60.125 58.200 0.214 0.000 1.018 33 S CB -0.486 62.834 63.200 0.200 0.000 0.876 33 S HN 0.489 nan 8.310 nan 0.000 0.448 34 L N 0.884 121.957 121.223 -0.249 0.000 1.989 34 L HA -0.066 4.274 4.340 -0.001 0.000 0.211 34 L C 2.808 179.750 176.870 0.120 0.000 1.071 34 L CA 1.412 55.957 54.840 -0.492 0.000 0.749 34 L CB -1.144 40.276 42.059 -1.065 0.000 0.890 34 L HN 0.503 nan 8.230 nan 0.000 0.431 35 G N -0.382 108.515 108.800 0.162 0.000 2.529 35 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.219 35 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.219 35 G C 1.329 176.213 174.900 -0.027 0.000 1.177 35 G CA 1.061 46.238 45.100 0.129 0.000 0.773 35 G HN 0.287 nan 8.290 nan 0.000 0.573 36 F N -1.015 119.058 119.950 0.204 0.000 2.558 36 F HA 0.150 4.676 4.527 -0.001 0.000 0.298 36 F C 2.197 178.100 175.800 0.172 0.000 1.119 36 F CA 0.304 58.408 58.000 0.173 0.000 1.451 36 F CB -0.260 38.827 39.000 0.145 0.000 1.091 36 F HN 0.195 nan 8.300 nan 0.000 0.563 37 Y N 0.067 120.473 120.300 0.177 0.000 2.114 37 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 37 Y C 1.780 177.627 175.900 -0.088 0.000 1.143 37 Y CA 1.366 59.483 58.100 0.029 0.000 1.135 37 Y CB -1.007 37.436 38.460 -0.028 0.000 0.980 37 Y HN 0.007 nan 8.280 nan 0.000 0.499 38 F N 0.239 120.172 119.950 -0.028 0.000 2.641 38 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 38 F C 1.843 177.594 175.800 -0.081 0.000 1.146 38 F CA 1.466 59.401 58.000 -0.108 0.000 1.464 38 F CB -0.385 38.662 39.000 0.079 0.000 1.101 38 F HN 0.168 nan 8.300 nan 0.000 0.585 39 D N -0.339 120.102 120.400 0.068 0.000 2.350 39 D HA 0.015 4.655 4.640 -0.001 0.000 0.213 39 D C 0.694 177.022 176.300 0.046 0.000 1.031 39 D CA 0.065 54.098 54.000 0.056 0.000 0.861 39 D CB 0.202 41.022 40.800 0.033 0.000 0.926 39 D HN 0.012 nan 8.370 nan 0.000 0.520 40 R N 1.172 121.666 120.500 -0.010 0.000 2.640 40 R HA 0.012 4.351 4.340 -0.001 0.000 0.270 40 R C 1.286 177.574 176.300 -0.020 0.000 1.024 40 R CA 0.574 56.666 56.100 -0.014 0.000 1.085 40 R CB 0.460 30.712 30.300 -0.080 0.000 0.963 40 R HN 0.301 nan 8.270 nan 0.000 0.426 41 D N 2.305 122.710 120.400 0.008 0.000 2.309 41 D HA -0.190 4.450 4.640 -0.001 0.000 0.212 41 D C 0.496 176.793 176.300 -0.004 0.000 0.968 41 D CA 1.216 55.222 54.000 0.009 0.000 0.882 41 D CB -0.004 40.808 40.800 0.019 0.000 0.918 41 D HN 0.627 nan 8.370 nan 0.000 0.503 42 D N 0.114 120.501 120.400 -0.021 0.000 2.339 42 D HA -0.017 4.623 4.640 -0.001 0.000 0.217 42 D C 1.672 177.941 176.300 -0.051 0.000 1.050 42 D CA -0.119 53.867 54.000 -0.023 0.000 0.856 42 D CB 0.336 41.130 40.800 -0.010 0.000 0.922 42 D HN 0.263 nan 8.370 nan 0.000 0.518 43 V N 0.180 120.037 119.914 -0.094 0.000 2.996 43 V HA 0.347 4.467 4.120 -0.001 0.000 0.235 43 V C 1.146 177.232 176.094 -0.014 0.000 1.205 43 V CA 0.273 62.499 62.300 -0.123 0.000 1.225 43 V CB -0.478 31.108 31.823 -0.396 0.000 0.995 43 V HN 0.324 nan 8.190 nan 0.000 0.484 44 A N 1.144 123.960 122.820 -0.006 0.000 2.312 44 A HA -0.212 4.108 4.320 -0.001 0.000 0.286 44 A C 0.029 177.651 177.584 0.063 0.000 1.425 44 A CA 0.948 53.005 52.037 0.032 0.000 0.748 44 A CB -1.868 17.145 19.000 0.022 0.000 1.126 44 A HN 0.497 nan 8.150 nan 0.000 0.368 45 L N 0.275 121.565 121.223 0.111 0.000 2.495 45 L HA 0.238 4.577 4.340 -0.001 0.000 0.248 45 L C 1.375 178.287 176.870 0.070 0.000 1.229 45 L CA 0.056 54.955 54.840 0.098 0.000 0.942 45 L CB 0.850 42.999 42.059 0.150 0.000 1.242 45 L HN 0.760 nan 8.230 nan 0.000 0.484 46 E N 1.919 122.144 120.200 0.042 0.000 2.086 46 E HA -0.240 4.109 4.350 -0.001 0.000 0.200 46 E C 1.890 178.504 176.600 0.023 0.000 1.012 46 E CA 2.023 58.444 56.400 0.035 0.000 0.812 46 E CB 0.223 29.935 29.700 0.020 0.000 0.743 46 E HN 0.800 nan 8.360 nan 0.000 0.453 47 G N 0.202 108.986 108.800 -0.026 0.000 2.418 47 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 47 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 47 G C 1.645 176.489 174.900 -0.093 0.000 1.158 47 G CA 1.127 46.188 45.100 -0.066 0.000 0.771 47 G HN 0.260 nan 8.290 nan 0.000 0.545 48 V N 0.697 120.508 119.914 -0.171 0.000 2.358 48 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 48 V C 2.955 178.937 176.094 -0.187 0.000 1.047 48 V CA 2.110 64.194 62.300 -0.361 0.000 1.035 48 V CB -0.627 30.779 31.823 -0.694 0.000 0.658 48 V HN 0.454 nan 8.190 nan 0.000 0.452 49 S N -0.565 115.145 115.700 0.018 0.000 2.359 49 S HA -0.323 4.147 4.470 -0.001 0.000 0.224 49 S C 2.095 176.716 174.600 0.035 0.000 1.035 49 S CA 2.261 60.539 58.200 0.130 0.000 1.018 49 S CB -0.459 62.797 63.200 0.092 0.000 0.876 49 S HN 0.827 nan 8.310 nan 0.000 0.448 50 H N -0.810 118.223 119.070 -0.061 0.000 2.387 50 H HA -0.094 4.461 4.556 -0.001 0.000 0.299 50 H C 1.828 177.091 175.328 -0.109 0.000 1.099 50 H CA 2.042 58.044 56.048 -0.076 0.000 1.315 50 H CB -0.419 29.308 29.762 -0.058 0.000 1.380 50 H HN 0.503 nan 8.280 nan 0.000 0.513 51 F N -0.024 119.834 119.950 -0.154 0.000 2.134 51 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 51 F C 1.513 177.039 175.800 -0.455 0.000 1.097 51 F CA 1.485 59.265 58.000 -0.366 0.000 1.264 51 F CB -0.623 37.986 39.000 -0.651 0.000 1.001 51 F HN 0.180 nan 8.300 nan 0.000 0.479 52 F N -0.026 119.752 119.950 -0.287 0.000 2.293 52 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 52 F C 2.437 178.047 175.800 -0.316 0.000 1.089 52 F CA 0.633 58.417 58.000 -0.359 0.000 1.377 52 F CB -0.348 38.609 39.000 -0.072 0.000 1.051 52 F HN -0.222 nan 8.300 nan 0.000 0.511 53 R N 0.489 120.923 120.500 -0.110 0.000 2.092 53 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 53 R C 1.904 178.076 176.300 -0.213 0.000 1.119 53 R CA 1.330 57.345 56.100 -0.142 0.000 0.970 53 R CB -0.413 29.760 30.300 -0.211 0.000 0.864 53 R HN 0.384 nan 8.270 nan 0.000 0.440 54 E N 0.814 120.816 120.200 -0.329 0.000 2.110 54 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 54 E C 2.060 178.478 176.600 -0.303 0.000 0.988 54 E CA 0.922 57.142 56.400 -0.300 0.000 0.804 54 E CB -0.080 29.448 29.700 -0.288 0.000 0.745 54 E HN 0.298 nan 8.360 nan 0.000 0.458 55 L N 0.528 121.471 121.223 -0.466 0.000 2.056 55 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 55 L C 2.575 179.265 176.870 -0.301 0.000 1.078 55 L CA 0.894 55.388 54.840 -0.576 0.000 0.749 55 L CB -0.395 40.958 42.059 -1.177 0.000 0.901 55 L HN 0.147 nan 8.230 nan 0.000 0.433 56 A N -0.338 122.408 122.820 -0.123 0.000 1.902 56 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 56 A C 2.153 179.774 177.584 0.062 0.000 1.181 56 A CA 1.891 53.999 52.037 0.118 0.000 0.623 56 A CB -0.454 18.648 19.000 0.170 0.000 0.818 56 A HN 0.333 nan 8.150 nan 0.000 0.443 57 E N -0.000 120.186 120.200 -0.023 0.000 2.204 57 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 57 E C 1.880 178.441 176.600 -0.066 0.000 0.989 57 E CA 1.316 57.690 56.400 -0.042 0.000 0.824 57 E CB -0.230 29.430 29.700 -0.066 0.000 0.756 57 E HN 0.722 nan 8.360 nan 0.000 0.477 58 E N -0.515 119.640 120.200 -0.074 0.000 2.107 58 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 58 E C 1.589 178.203 176.600 0.022 0.000 0.982 58 E CA 0.695 57.062 56.400 -0.055 0.000 0.809 58 E CB 0.184 29.832 29.700 -0.086 0.000 0.756 58 E HN 0.011 nan 8.360 nan 0.000 0.459 59 K N 0.394 120.855 120.400 0.103 0.000 2.228 59 K HA -0.057 4.263 4.320 -0.001 0.000 0.202 59 K C 2.027 178.631 176.600 0.007 0.000 1.051 59 K CA 0.534 56.991 56.287 0.283 0.000 0.960 59 K CB -0.147 32.607 32.500 0.423 0.000 0.743 59 K HN -0.060 nan 8.250 nan 0.000 0.458 60 R N 1.700 122.077 120.500 -0.205 0.000 2.070 60 R HA -0.098 4.241 4.340 -0.001 0.000 0.233 60 R C 2.011 177.874 176.300 -0.729 0.000 1.137 60 R CA 1.702 57.363 56.100 -0.732 0.000 0.945 60 R CB -0.150 29.994 30.300 -0.260 0.000 0.845 60 R HN 0.289 nan 8.270 nan 0.000 0.430 61 E N -1.227 118.788 120.200 -0.309 0.000 2.160 61 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 61 E C 1.842 178.335 176.600 -0.178 0.000 0.991 61 E CA 1.048 57.325 56.400 -0.205 0.000 0.810 61 E CB -0.189 29.432 29.700 -0.131 0.000 0.742 61 E HN 0.570 nan 8.360 nan 0.000 0.466 62 G N 1.354 110.063 108.800 -0.151 0.000 2.484 62 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.215 62 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.215 62 G C 1.495 176.358 174.900 -0.062 0.000 1.219 62 G CA 1.231 46.290 45.100 -0.068 0.000 0.791 62 G HN 0.420 nan 8.290 nan 0.000 0.550 63 Y N 0.539 120.843 120.300 0.007 0.000 2.224 63 Y HA 0.081 4.630 4.550 -0.000 0.000 0.289 63 Y C 2.413 178.366 175.900 0.088 0.000 1.146 63 Y CA 1.343 59.471 58.100 0.047 0.000 1.182 63 Y CB -0.881 37.673 38.460 0.157 0.000 0.983 63 Y HN 0.328 nan 8.280 nan 0.000 0.524 64 E N 0.549 120.828 120.200 0.132 0.000 2.085 64 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 64 E C 2.324 178.995 176.600 0.117 0.000 0.994 64 E CA 1.359 57.850 56.400 0.152 0.000 0.801 64 E CB -0.229 29.475 29.700 0.006 0.000 0.743 64 E HN 0.488 nan 8.360 nan 0.000 0.453 65 R N 0.529 121.091 120.500 0.104 0.000 2.148 65 R HA -0.105 4.234 4.340 -0.001 0.000 0.227 65 R C 2.185 178.637 176.300 0.253 0.000 1.103 65 R CA 0.687 56.883 56.100 0.160 0.000 0.983 65 R CB -0.017 30.377 30.300 0.157 0.000 0.874 65 R HN 0.154 nan 8.270 nan 0.000 0.451 66 L N 0.262 121.648 121.223 0.273 0.000 2.044 66 L HA -0.161 4.179 4.340 -0.001 0.000 0.205 66 L C 2.301 179.204 176.870 0.055 0.000 1.075 66 L CA 1.095 56.048 54.840 0.188 0.000 0.747 66 L CB -0.354 41.777 42.059 0.120 0.000 0.903 66 L HN 0.192 nan 8.230 nan 0.000 0.435 67 L N -0.362 120.916 121.223 0.091 0.000 2.079 67 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 67 L C 2.628 179.506 176.870 0.014 0.000 1.081 67 L CA 1.135 56.013 54.840 0.063 0.000 0.752 67 L CB -0.423 41.728 42.059 0.153 0.000 0.896 67 L HN 0.156 nan 8.230 nan 0.000 0.433 68 K N -0.237 120.170 120.400 0.012 0.000 2.057 68 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 68 K C 2.114 178.647 176.600 -0.111 0.000 1.049 68 K CA 1.389 57.657 56.287 -0.032 0.000 0.931 68 K CB -0.240 32.248 32.500 -0.020 0.000 0.714 68 K HN 0.085 nan 8.250 nan 0.000 0.440 69 M N 0.530 120.018 119.600 -0.187 0.000 2.117 69 M HA -0.213 4.266 4.480 -0.001 0.000 0.262 69 M C 2.032 178.168 176.300 -0.273 0.000 1.065 69 M CA 1.824 56.910 55.300 -0.356 0.000 1.114 69 M CB -0.400 31.735 32.600 -0.775 0.000 1.361 69 M HN 0.213 nan 8.290 nan 0.000 0.408 70 Q N 1.011 120.707 119.800 -0.173 0.000 2.002 70 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 70 Q C 1.660 177.540 176.000 -0.199 0.000 0.988 70 Q CA 2.480 58.196 55.803 -0.144 0.000 0.843 70 Q CB -0.334 28.375 28.738 -0.048 0.000 0.908 70 Q HN 0.530 nan 8.270 nan 0.000 0.420 71 N N -0.173 118.450 118.700 -0.130 0.000 2.104 71 N HA -0.164 4.576 4.740 -0.001 0.000 0.190 71 N C 1.659 177.071 175.510 -0.162 0.000 1.024 71 N CA 1.314 54.296 53.050 -0.115 0.000 0.853 71 N CB -0.227 38.223 38.487 -0.062 0.000 1.008 71 N HN 0.419 nan 8.380 nan 0.000 0.424 72 Q N 0.155 119.845 119.800 -0.185 0.000 2.181 72 Q HA -0.069 4.271 4.340 -0.001 0.000 0.205 72 Q C 1.409 177.241 176.000 -0.280 0.000 0.980 72 Q CA 0.987 56.669 55.803 -0.202 0.000 0.862 72 Q CB 0.109 28.732 28.738 -0.191 0.000 0.905 72 Q HN 0.298 nan 8.270 nan 0.000 0.429 73 R N -1.713 118.542 120.500 -0.408 0.000 2.223 73 R HA 0.086 4.426 4.340 -0.001 0.000 0.198 73 R C 1.455 177.484 176.300 -0.451 0.000 0.984 73 R CA 0.943 56.699 56.100 -0.572 0.000 1.018 73 R CB 0.632 30.227 30.300 -1.175 0.000 0.945 73 R HN 0.412 nan 8.270 nan 0.000 0.479 74 G N -0.323 108.280 108.800 -0.328 0.000 2.211 74 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.201 74 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.201 74 G C 0.500 175.339 174.900 -0.102 0.000 0.997 74 G CA -0.225 44.773 45.100 -0.170 0.000 0.652 74 G HN 0.577 nan 8.290 nan 0.000 0.500 75 G N -0.135 108.575 108.800 -0.150 0.000 2.606 75 G HA2 0.530 4.490 3.960 -0.001 0.000 0.252 75 G HA3 0.530 4.490 3.960 -0.001 0.000 0.252 75 G C -0.158 174.745 174.900 0.005 0.000 1.206 75 G CA -0.413 44.714 45.100 0.045 0.000 0.861 75 G HN 0.314 nan 8.290 nan 0.000 0.561 76 R N 0.377 120.894 120.500 0.028 0.000 2.393 76 R HA 0.500 4.840 4.340 -0.001 0.000 0.315 76 R C 0.244 176.537 176.300 -0.011 0.000 0.952 76 R CA -0.683 55.423 56.100 0.011 0.000 0.842 76 R CB 1.353 31.664 30.300 0.019 0.000 1.163 76 R HN 0.665 nan 8.270 nan 0.000 0.450 77 A N 3.884 126.687 122.820 -0.027 0.000 2.520 77 A HA 0.346 4.666 4.320 -0.001 0.000 0.235 77 A C -0.178 177.318 177.584 -0.147 0.000 1.065 77 A CA 0.240 52.187 52.037 -0.150 0.000 0.764 77 A CB 0.290 19.212 19.000 -0.131 0.000 1.002 77 A HN 0.647 nan 8.150 nan 0.000 0.502 78 L N 1.209 122.224 121.223 -0.346 0.000 2.505 78 L HA 0.488 4.827 4.340 -0.001 0.000 0.266 78 L C -1.278 175.383 176.870 -0.349 0.000 0.954 78 L CA -0.141 54.599 54.840 -0.166 0.000 0.852 78 L CB 1.799 43.810 42.059 -0.081 0.000 1.282 78 L HN 0.722 nan 8.230 nan 0.000 0.403 79 F N 1.438 121.382 119.950 -0.010 0.000 2.470 79 F HA 0.636 5.162 4.527 -0.001 0.000 0.329 79 F C 0.289 176.080 175.800 -0.016 0.000 1.072 79 F CA -0.640 57.347 58.000 -0.021 0.000 0.989 79 F CB 1.669 40.647 39.000 -0.037 0.000 1.193 79 F HN 0.350 nan 8.300 nan 0.000 0.481 80 Q N 0.305 120.190 119.800 0.143 0.000 2.552 80 Q HA 0.341 4.680 4.340 -0.001 0.000 0.289 80 Q C -1.435 174.614 176.000 0.081 0.000 1.097 80 Q CA -1.114 54.739 55.803 0.083 0.000 0.812 80 Q CB 1.396 30.159 28.738 0.042 0.000 1.460 80 Q HN 0.515 nan 8.270 nan 0.000 0.452 81 D N 0.486 120.919 120.400 0.055 0.000 2.390 81 D HA 0.169 4.809 4.640 -0.001 0.000 0.236 81 D C -0.238 176.097 176.300 0.059 0.000 1.189 81 D CA 0.430 54.458 54.000 0.048 0.000 0.887 81 D CB 0.502 41.326 40.800 0.040 0.000 1.198 81 D HN 0.251 nan 8.370 nan 0.000 0.444 82 I N 1.955 122.564 120.570 0.064 0.000 2.328 82 I HA 0.094 4.264 4.170 -0.001 0.000 0.287 82 I C 0.121 176.335 176.117 0.161 0.000 1.012 82 I CA -0.942 60.422 61.300 0.106 0.000 1.195 82 I CB 0.680 38.728 38.000 0.080 0.000 1.350 82 I HN -0.047 nan 8.210 nan 0.000 0.464 83 K N 6.829 127.307 120.400 0.129 0.000 2.401 83 K HA 0.112 4.431 4.320 -0.001 0.000 0.278 83 K C 0.111 176.786 176.600 0.126 0.000 1.018 83 K CA -0.300 56.049 56.287 0.103 0.000 0.981 83 K CB 0.628 33.158 32.500 0.051 0.000 0.933 83 K HN 0.571 nan 8.250 nan 0.000 0.477 84 K N 2.276 122.726 120.400 0.083 0.000 2.286 84 K HA 0.172 4.492 4.320 -0.001 0.000 0.256 84 K C -2.228 174.272 176.600 -0.166 0.000 0.999 84 K CA -1.167 55.075 56.287 -0.075 0.000 0.908 84 K CB -0.488 31.985 32.500 -0.046 0.000 0.981 84 K HN 0.164 nan 8.250 nan 0.000 0.500 85 P HA -0.075 nan 4.420 nan 0.000 0.267 85 P C -0.013 177.227 177.300 -0.100 0.000 1.200 85 P CA 0.148 63.173 63.100 -0.124 0.000 0.772 85 P CB 0.730 32.406 31.700 -0.040 0.000 0.855 86 A N 2.257 125.039 122.820 -0.063 0.000 2.019 86 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 86 A C 0.816 178.186 177.584 -0.355 0.000 1.164 86 A CA 1.550 53.489 52.037 -0.163 0.000 0.644 86 A CB -0.347 18.591 19.000 -0.104 0.000 0.805 86 A HN 0.534 nan 8.150 nan 0.000 0.449 87 E N -1.622 118.187 120.200 -0.651 0.000 2.392 87 E HA 0.347 4.697 4.350 -0.001 0.000 0.269 87 E C -0.778 175.376 176.600 -0.743 0.000 0.924 87 E CA -0.603 55.261 56.400 -0.894 0.000 0.784 87 E CB 1.156 29.914 29.700 -1.570 0.000 1.292 87 E HN 0.099 nan 8.360 nan 0.000 0.447 88 D N 0.373 120.413 120.400 -0.598 0.000 2.379 88 D HA 0.090 4.730 4.640 -0.001 0.000 0.218 88 D C -0.351 175.684 176.300 -0.441 0.000 1.006 88 D CA 0.753 54.539 54.000 -0.356 0.000 0.893 88 D CB 0.785 41.458 40.800 -0.211 0.000 1.019 88 D HN 0.299 nan 8.370 nan 0.000 0.503 89 E N -0.811 118.981 120.200 -0.679 0.000 2.238 89 E HA 0.265 4.615 4.350 -0.001 0.000 0.267 89 E C -0.406 175.470 176.600 -1.207 0.000 0.887 89 E CA -0.609 55.300 56.400 -0.817 0.000 0.769 89 E CB 1.819 31.302 29.700 -0.362 0.000 1.187 89 E HN 0.028 nan 8.360 nan 0.000 0.416 90 W N 1.840 122.254 121.300 -1.476 0.000 3.127 90 W HA 0.312 4.972 4.660 -0.000 0.000 0.344 90 W C 1.115 177.445 176.519 -0.314 0.000 1.151 90 W CA 0.376 57.267 57.345 -0.757 0.000 1.765 90 W CB 0.606 29.695 29.460 -0.618 0.000 1.085 90 W HN 0.956 nan 8.180 nan 0.000 0.596 91 G N 1.410 110.157 108.800 -0.088 0.000 2.536 91 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.280 91 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.280 91 G C 0.185 175.273 174.900 0.313 0.000 1.152 91 G CA 0.062 45.247 45.100 0.142 0.000 0.970 91 G HN 0.116 nan 8.290 nan 0.000 0.549 92 K N 0.311 120.876 120.400 0.275 0.000 2.139 92 K HA 0.587 4.906 4.320 -0.001 0.000 0.243 92 K C 1.767 178.619 176.600 0.420 0.000 0.983 92 K CA -0.044 56.433 56.287 0.317 0.000 0.890 92 K CB 1.139 33.756 32.500 0.194 0.000 1.090 92 K HN 0.501 nan 8.250 nan 0.000 0.445 93 T N 1.181 115.994 114.554 0.432 0.000 2.649 93 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 93 T C -1.184 173.677 174.700 0.268 0.000 1.036 93 T CA 1.614 63.924 62.100 0.349 0.000 1.157 93 T CB -1.077 67.874 68.868 0.138 0.000 0.861 93 T HN 0.488 nan 8.240 nan 0.000 0.445 94 P HA -0.060 nan 4.420 nan 0.000 0.215 94 P C 1.257 178.671 177.300 0.190 0.000 1.153 94 P CA 1.124 64.321 63.100 0.162 0.000 0.853 94 P CB -0.114 31.653 31.700 0.111 0.000 0.788 95 D N -0.460 120.064 120.400 0.207 0.000 2.084 95 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 95 D C 2.009 178.466 176.300 0.261 0.000 0.990 95 D CA 1.643 55.764 54.000 0.201 0.000 0.826 95 D CB -0.680 40.227 40.800 0.180 0.000 0.971 95 D HN 0.065 nan 8.370 nan 0.000 0.453 96 A N 1.149 124.184 122.820 0.358 0.000 1.883 96 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 96 A C 2.184 179.952 177.584 0.306 0.000 1.186 96 A CA 1.807 54.065 52.037 0.369 0.000 0.624 96 A CB -0.567 18.802 19.000 0.615 0.000 0.822 96 A HN 0.125 nan 8.150 nan 0.000 0.444 97 M N -0.225 119.590 119.600 0.358 0.000 2.213 97 M HA -0.091 4.389 4.480 -0.001 0.000 0.263 97 M C 1.782 178.235 176.300 0.256 0.000 1.062 97 M CA 1.712 57.218 55.300 0.343 0.000 1.105 97 M CB -0.385 32.349 32.600 0.223 0.000 1.385 97 M HN 0.396 nan 8.290 nan 0.000 0.417 98 K N -0.876 119.650 120.400 0.209 0.000 2.062 98 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 98 K C 1.972 178.665 176.600 0.154 0.000 1.051 98 K CA 1.256 57.642 56.287 0.165 0.000 0.941 98 K CB -0.341 32.244 32.500 0.141 0.000 0.719 98 K HN 0.400 nan 8.250 nan 0.000 0.440 99 A N 1.472 124.393 122.820 0.168 0.000 1.930 99 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 99 A C 2.339 179.979 177.584 0.093 0.000 1.175 99 A CA 1.754 53.879 52.037 0.147 0.000 0.627 99 A CB -0.625 18.527 19.000 0.252 0.000 0.815 99 A HN 0.323 nan 8.150 nan 0.000 0.443 100 A N -0.519 122.382 122.820 0.134 0.000 1.877 100 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 100 A C 2.234 179.956 177.584 0.230 0.000 1.186 100 A CA 2.204 54.379 52.037 0.229 0.000 0.620 100 A CB -0.536 18.774 19.000 0.517 0.000 0.822 100 A HN 0.653 nan 8.150 nan 0.000 0.443 101 M N 0.158 119.884 119.600 0.210 0.000 2.159 101 M HA -0.027 4.453 4.480 -0.001 0.000 0.263 101 M C 2.069 178.439 176.300 0.117 0.000 1.063 101 M CA 1.878 57.278 55.300 0.167 0.000 1.110 101 M CB -0.374 32.317 32.600 0.151 0.000 1.374 101 M HN 0.354 nan 8.290 nan 0.000 0.411 102 A N 0.286 123.165 122.820 0.098 0.000 1.858 102 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 102 A C 2.103 179.713 177.584 0.044 0.000 1.190 102 A CA 1.821 53.897 52.037 0.065 0.000 0.617 102 A CB -1.276 17.761 19.000 0.061 0.000 0.827 102 A HN 0.606 nan 8.150 nan 0.000 0.443 103 L N -0.048 121.194 121.223 0.031 0.000 2.013 103 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 103 L C 2.120 178.996 176.870 0.011 0.000 1.073 103 L CA 2.514 57.343 54.840 -0.018 0.000 0.753 103 L CB -0.791 41.202 42.059 -0.111 0.000 0.890 103 L HN 0.375 nan 8.230 nan 0.000 0.432 104 E N -0.002 120.246 120.200 0.081 0.000 2.153 104 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 104 E C 2.224 178.861 176.600 0.061 0.000 0.988 104 E CA 1.074 57.531 56.400 0.094 0.000 0.811 104 E CB -0.173 29.616 29.700 0.148 0.000 0.746 104 E HN 0.582 nan 8.360 nan 0.000 0.466 105 K N 0.689 121.123 120.400 0.056 0.000 2.097 105 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 105 K C 2.202 178.818 176.600 0.026 0.000 1.050 105 K CA 0.869 57.183 56.287 0.045 0.000 0.938 105 K CB -0.018 32.508 32.500 0.045 0.000 0.718 105 K HN -0.054 nan 8.250 nan 0.000 0.442 106 K N 1.329 121.736 120.400 0.011 0.000 2.057 106 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 106 K C 2.042 178.632 176.600 -0.018 0.000 1.049 106 K CA 1.129 57.413 56.287 -0.005 0.000 0.931 106 K CB -0.056 32.434 32.500 -0.018 0.000 0.714 106 K HN 0.058 nan 8.250 nan 0.000 0.440 107 L N 0.850 122.047 121.223 -0.043 0.000 2.017 107 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 107 L C 2.405 179.280 176.870 0.008 0.000 1.073 107 L CA 1.547 56.336 54.840 -0.085 0.000 0.745 107 L CB -0.682 41.265 42.059 -0.188 0.000 0.894 107 L HN 0.323 nan 8.230 nan 0.000 0.432 108 N N -0.282 118.442 118.700 0.039 0.000 2.223 108 N HA -0.249 4.491 4.740 -0.001 0.000 0.185 108 N C 1.875 177.415 175.510 0.050 0.000 1.016 108 N CA 1.121 54.211 53.050 0.066 0.000 0.863 108 N CB 0.035 38.561 38.487 0.066 0.000 0.983 108 N HN 0.163 nan 8.380 nan 0.000 0.429 109 Q N 0.195 120.015 119.800 0.033 0.000 2.046 109 Q HA 0.133 4.473 4.340 -0.001 0.000 0.200 109 Q C 1.932 177.951 176.000 0.032 0.000 0.975 109 Q CA 1.839 57.659 55.803 0.028 0.000 0.836 109 Q CB -0.797 27.953 28.738 0.020 0.000 0.896 109 Q HN 0.416 nan 8.270 nan 0.000 0.428 110 A N 0.207 123.043 122.820 0.027 0.000 1.917 110 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 110 A C 2.156 179.768 177.584 0.046 0.000 1.182 110 A CA 1.578 53.633 52.037 0.031 0.000 0.633 110 A CB -0.867 18.148 19.000 0.024 0.000 0.819 110 A HN 0.454 nan 8.150 nan 0.000 0.448 111 L N -0.986 120.273 121.223 0.059 0.000 2.017 111 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 111 L C 2.577 179.499 176.870 0.087 0.000 1.073 111 L CA 1.217 56.096 54.840 0.065 0.000 0.745 111 L CB -0.450 41.666 42.059 0.094 0.000 0.894 111 L HN 0.374 nan 8.230 nan 0.000 0.432 112 L N -0.708 120.559 121.223 0.073 0.000 2.093 112 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 112 L C 2.214 179.136 176.870 0.086 0.000 1.085 112 L CA 0.988 55.869 54.840 0.070 0.000 0.755 112 L CB -0.562 41.516 42.059 0.033 0.000 0.904 112 L HN 0.302 nan 8.230 nan 0.000 0.435 113 D N -0.135 120.303 120.400 0.063 0.000 2.117 113 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 113 D C 2.107 178.441 176.300 0.058 0.000 0.982 113 D CA 1.024 55.055 54.000 0.051 0.000 0.828 113 D CB -0.089 40.730 40.800 0.032 0.000 0.967 113 D HN 0.148 nan 8.370 nan 0.000 0.464 114 L N 0.984 122.241 121.223 0.058 0.000 2.046 114 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 114 L C 2.229 179.130 176.870 0.053 0.000 1.077 114 L CA 1.750 56.615 54.840 0.041 0.000 0.747 114 L CB -0.712 41.366 42.059 0.033 0.000 0.896 114 L HN 0.120 nan 8.230 nan 0.000 0.432 115 H N -0.364 118.719 119.070 0.022 0.000 2.353 115 H HA -0.078 4.478 4.556 -0.001 0.000 0.300 115 H C 1.968 177.309 175.328 0.021 0.000 1.090 115 H CA 1.484 57.549 56.048 0.028 0.000 1.327 115 H CB 0.125 29.904 29.762 0.028 0.000 1.383 115 H HN 0.459 nan 8.280 nan 0.000 0.508 116 A N 1.374 124.312 122.820 0.197 0.000 1.865 116 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 116 A C 2.578 180.195 177.584 0.056 0.000 1.191 116 A CA 1.617 53.732 52.037 0.129 0.000 0.623 116 A CB -1.029 18.020 19.000 0.082 0.000 0.826 116 A HN 0.427 nan 8.150 nan 0.000 0.444 117 L N 0.322 121.560 121.223 0.025 0.000 2.042 117 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 117 L C 2.325 179.175 176.870 -0.032 0.000 1.076 117 L CA 2.543 57.378 54.840 -0.008 0.000 0.749 117 L CB -1.188 40.860 42.059 -0.020 0.000 0.893 117 L HN 0.297 nan 8.230 nan 0.000 0.432 118 G N -1.550 107.217 108.800 -0.056 0.000 2.418 118 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 118 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 118 G C 1.510 176.366 174.900 -0.073 0.000 1.158 118 G CA 0.869 45.916 45.100 -0.090 0.000 0.771 118 G HN 0.518 nan 8.290 nan 0.000 0.545 119 S N 1.040 116.706 115.700 -0.057 0.000 2.428 119 S HA 0.111 4.581 4.470 -0.001 0.000 0.230 119 S C 2.665 177.271 174.600 0.009 0.000 1.014 119 S CA 0.909 59.108 58.200 -0.002 0.000 0.957 119 S CB -0.159 63.085 63.200 0.074 0.000 0.784 119 S HN 0.565 nan 8.310 nan 0.000 0.499 120 A N 1.760 124.583 122.820 0.005 0.000 1.969 120 A HA 0.012 4.332 4.320 -0.001 0.000 0.218 120 A C 1.900 179.480 177.584 -0.007 0.000 1.169 120 A CA 0.875 52.913 52.037 0.003 0.000 0.635 120 A CB -0.121 18.879 19.000 0.000 0.000 0.810 120 A HN 0.215 nan 8.150 nan 0.000 0.445 121 R N 0.126 120.615 120.500 -0.018 0.000 2.427 121 R HA 0.074 4.414 4.340 -0.001 0.000 0.262 121 R C 0.378 176.673 176.300 -0.009 0.000 0.943 121 R CA 0.902 56.989 56.100 -0.022 0.000 1.081 121 R CB -1.052 29.220 30.300 -0.045 0.000 1.166 121 R HN 0.753 nan 8.270 nan 0.000 0.534 122 T N -1.279 113.274 114.554 -0.001 0.000 3.882 122 T HA -0.219 4.130 4.350 -0.001 0.000 0.366 122 T C -0.301 174.411 174.700 0.020 0.000 0.760 122 T CA 0.934 63.040 62.100 0.011 0.000 1.931 122 T CB -1.748 67.129 68.868 0.015 0.000 1.807 122 T HN 0.199 nan 8.240 nan 0.000 0.790 123 D N 1.570 121.978 120.400 0.013 0.000 2.514 123 D HA 0.349 4.989 4.640 -0.001 0.000 0.267 123 D C -0.380 175.946 176.300 0.044 0.000 1.165 123 D CA -2.368 51.658 54.000 0.044 0.000 0.958 123 D CB 1.244 42.065 40.800 0.035 0.000 0.992 123 D HN 0.245 nan 8.370 nan 0.000 0.506 124 P HA -0.233 nan 4.420 nan 0.000 0.215 124 P C 1.475 178.817 177.300 0.071 0.000 1.153 124 P CA 1.083 64.215 63.100 0.054 0.000 0.853 124 P CB 0.092 31.833 31.700 0.068 0.000 0.788 125 H N 0.352 119.463 119.070 0.068 0.000 2.319 125 H HA -0.158 4.398 4.556 -0.001 0.000 0.297 125 H C 2.016 177.435 175.328 0.152 0.000 1.097 125 H CA 1.706 57.813 56.048 0.100 0.000 1.285 125 H CB -0.561 29.248 29.762 0.079 0.000 1.368 125 H HN -0.036 nan 8.280 nan 0.000 0.495 126 L N 0.707 121.985 121.223 0.093 0.000 2.046 126 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 126 L C 2.839 179.737 176.870 0.045 0.000 1.077 126 L CA 1.594 56.507 54.840 0.123 0.000 0.747 126 L CB -1.030 41.115 42.059 0.143 0.000 0.896 126 L HN 0.346 nan 8.230 nan 0.000 0.432 127 C N -0.091 119.153 119.300 -0.094 0.000 2.413 127 C HA -0.192 4.267 4.460 -0.001 0.000 0.277 127 C C 2.543 177.534 174.990 0.002 0.000 1.228 127 C CA 1.202 60.062 59.018 -0.263 0.000 1.731 127 C CB -1.126 26.440 27.740 -0.290 0.000 2.042 127 C HN 0.751 nan 8.230 nan 0.000 0.468 128 D N -0.385 120.021 120.400 0.011 0.000 2.123 128 D HA -0.207 4.433 4.640 -0.001 0.000 0.196 128 D C 1.879 178.191 176.300 0.020 0.000 0.992 128 D CA 1.316 55.328 54.000 0.019 0.000 0.833 128 D CB -0.394 40.405 40.800 -0.002 0.000 0.954 128 D HN 0.540 nan 8.370 nan 0.000 0.455 129 F N 0.440 120.329 119.950 -0.102 0.000 2.095 129 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 129 F C 1.876 177.803 175.800 0.212 0.000 1.104 129 F CA 1.286 59.306 58.000 0.033 0.000 1.232 129 F CB -0.110 38.865 39.000 -0.041 0.000 0.987 129 F HN 0.002 nan 8.300 nan 0.000 0.475 130 L N 0.083 121.283 121.223 -0.039 0.000 2.109 130 L HA -0.146 4.194 4.340 -0.001 0.000 0.207 130 L C 2.366 179.274 176.870 0.062 0.000 1.086 130 L CA 1.333 56.193 54.840 0.033 0.000 0.760 130 L CB -0.713 41.434 42.059 0.146 0.000 0.910 130 L HN 0.167 nan 8.230 nan 0.000 0.437 131 E N -0.345 119.891 120.200 0.061 0.000 2.031 131 E HA -0.190 4.160 4.350 -0.001 0.000 0.193 131 E C 2.110 178.646 176.600 -0.108 0.000 0.994 131 E CA 1.915 58.326 56.400 0.018 0.000 0.800 131 E CB -0.099 29.627 29.700 0.042 0.000 0.752 131 E HN 0.432 nan 8.360 nan 0.000 0.447 132 T N 0.040 114.460 114.554 -0.224 0.000 2.777 132 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 132 T C 1.230 175.495 174.700 -0.725 0.000 1.040 132 T CA 1.106 62.921 62.100 -0.475 0.000 1.141 132 T CB -0.099 68.405 68.868 -0.607 0.000 0.868 132 T HN 0.277 nan 8.240 nan 0.000 0.444 133 H N -1.677 117.179 119.070 -0.358 0.000 2.893 133 H HA 0.352 4.908 4.556 -0.001 0.000 0.270 133 H C 0.623 175.457 175.328 -0.822 0.000 1.095 133 H CA -0.044 55.657 56.048 -0.579 0.000 1.186 133 H CB 0.542 29.854 29.762 -0.750 0.000 1.562 133 H HN 0.347 nan 8.280 nan 0.000 0.536 134 F N -0.233 119.630 119.950 -0.144 0.000 2.347 134 F HA 0.127 4.654 4.527 0.000 0.000 0.266 134 F C 2.178 177.971 175.800 -0.012 0.000 0.884 134 F CA -0.121 57.843 58.000 -0.060 0.000 1.123 134 F CB -0.272 38.686 39.000 -0.069 0.000 1.098 134 F HN -0.134 nan 8.300 nan 0.000 0.803 135 L N 0.529 121.853 121.223 0.169 0.000 1.951 135 L HA -0.289 4.050 4.340 -0.001 0.000 0.222 135 L C 2.008 178.909 176.870 0.052 0.000 1.078 135 L CA 2.319 57.217 54.840 0.096 0.000 0.778 135 L CB -0.775 41.311 42.059 0.046 0.000 0.893 135 L HN 0.178 nan 8.230 nan 0.000 0.436 136 D N -0.655 119.750 120.400 0.007 0.000 2.221 136 D HA -0.195 4.445 4.640 -0.001 0.000 0.204 136 D C 2.087 178.389 176.300 0.004 0.000 0.982 136 D CA 0.852 54.848 54.000 -0.007 0.000 0.857 136 D CB 0.162 40.941 40.800 -0.035 0.000 0.934 136 D HN 0.216 nan 8.370 nan 0.000 0.475 137 E N 0.322 120.524 120.200 0.004 0.000 2.106 137 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 137 E C 2.025 178.660 176.600 0.059 0.000 0.984 137 E CA 0.663 57.071 56.400 0.012 0.000 0.806 137 E CB -0.138 29.549 29.700 -0.022 0.000 0.750 137 E HN 0.453 nan 8.360 nan 0.000 0.458 138 E N 0.496 120.753 120.200 0.095 0.000 2.046 138 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 138 E C 2.364 179.012 176.600 0.079 0.000 0.982 138 E CA 0.473 56.939 56.400 0.111 0.000 0.800 138 E CB -0.290 29.490 29.700 0.133 0.000 0.756 138 E HN 0.058 nan 8.360 nan 0.000 0.449 139 V N 1.967 121.916 119.914 0.058 0.000 2.332 139 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 139 V C 2.294 178.412 176.094 0.040 0.000 1.055 139 V CA 1.800 64.126 62.300 0.042 0.000 1.038 139 V CB -0.397 31.441 31.823 0.025 0.000 0.651 139 V HN 0.234 nan 8.190 nan 0.000 0.450 140 K N -0.581 119.840 120.400 0.034 0.000 2.097 140 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 140 K C 2.077 178.708 176.600 0.051 0.000 1.049 140 K CA 1.302 57.608 56.287 0.031 0.000 0.933 140 K CB -0.291 32.220 32.500 0.018 0.000 0.717 140 K HN 0.305 nan 8.250 nan 0.000 0.442 141 L N 1.368 122.631 121.223 0.067 0.000 2.095 141 L HA -0.043 4.296 4.340 -0.001 0.000 0.204 141 L C 1.897 178.838 176.870 0.119 0.000 1.080 141 L CA 1.315 56.212 54.840 0.096 0.000 0.759 141 L CB -0.144 41.967 42.059 0.088 0.000 0.914 141 L HN 0.072 nan 8.230 nan 0.000 0.439 142 I N -0.360 120.270 120.570 0.100 0.000 2.179 142 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 142 I C 2.473 178.641 176.117 0.085 0.000 1.088 142 I CA 1.417 62.778 61.300 0.101 0.000 1.357 142 I CB -0.467 37.582 38.000 0.082 0.000 1.051 142 I HN 0.235 nan 8.210 nan 0.000 0.409 143 K N 1.881 122.317 120.400 0.060 0.000 2.063 143 K HA -0.241 4.079 4.320 -0.001 0.000 0.208 143 K C 2.090 178.710 176.600 0.033 0.000 1.048 143 K CA 1.750 58.058 56.287 0.035 0.000 0.928 143 K CB -0.274 32.236 32.500 0.018 0.000 0.713 143 K HN 0.112 nan 8.250 nan 0.000 0.442 144 K N -0.281 120.155 120.400 0.060 0.000 2.097 144 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 144 K C 2.067 178.758 176.600 0.151 0.000 1.049 144 K CA 1.723 58.051 56.287 0.068 0.000 0.933 144 K CB -0.082 32.498 32.500 0.135 0.000 0.717 144 K HN 0.220 nan 8.250 nan 0.000 0.442 145 M N -0.417 119.307 119.600 0.207 0.000 2.200 145 M HA -0.059 4.420 4.480 -0.001 0.000 0.265 145 M C 2.203 178.597 176.300 0.157 0.000 1.066 145 M CA 1.507 56.953 55.300 0.244 0.000 1.127 145 M CB -0.337 32.402 32.600 0.232 0.000 1.379 145 M HN 0.334 nan 8.290 nan 0.000 0.420 146 G N 0.724 109.580 108.800 0.093 0.000 2.514 146 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 146 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 146 G C 0.825 175.734 174.900 0.014 0.000 1.198 146 G CA 1.581 46.713 45.100 0.053 0.000 0.780 146 G HN 0.359 nan 8.290 nan 0.000 0.565 147 D N -0.207 120.165 120.400 -0.047 0.000 2.172 147 D HA -0.111 4.528 4.640 -0.001 0.000 0.196 147 D C 2.228 178.428 176.300 -0.167 0.000 0.999 147 D CA 1.051 54.971 54.000 -0.135 0.000 0.856 147 D CB -0.283 40.382 40.800 -0.226 0.000 0.934 147 D HN 0.384 nan 8.370 nan 0.000 0.453 148 H N -0.204 118.826 119.070 -0.068 0.000 2.326 148 H HA 0.015 4.570 4.556 -0.001 0.000 0.301 148 H C 2.434 177.738 175.328 -0.040 0.000 1.081 148 H CA 0.679 56.667 56.048 -0.101 0.000 1.334 148 H CB -0.462 29.187 29.762 -0.189 0.000 1.385 148 H HN 0.184 nan 8.280 nan 0.000 0.504 149 L N 0.184 121.483 121.223 0.127 0.000 2.012 149 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 149 L C 2.634 179.566 176.870 0.104 0.000 1.073 149 L CA 1.536 56.446 54.840 0.116 0.000 0.748 149 L CB -0.574 41.554 42.059 0.115 0.000 0.891 149 L HN 0.255 nan 8.230 nan 0.000 0.431 150 T N -0.614 113.971 114.554 0.051 0.000 2.652 150 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 150 T C 1.703 176.426 174.700 0.038 0.000 1.039 150 T CA 1.546 63.658 62.100 0.020 0.000 1.153 150 T CB -0.296 68.558 68.868 -0.024 0.000 0.863 150 T HN 0.357 nan 8.240 nan 0.000 0.428 151 N N 0.981 119.688 118.700 0.010 0.000 2.223 151 N HA 0.002 4.742 4.740 -0.001 0.000 0.185 151 N C 1.942 177.480 175.510 0.047 0.000 1.016 151 N CA 0.841 53.896 53.050 0.009 0.000 0.863 151 N CB -0.250 38.216 38.487 -0.034 0.000 0.983 151 N HN 0.343 nan 8.380 nan 0.000 0.429 152 L N 0.354 121.619 121.223 0.070 0.000 2.056 152 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 152 L C 2.600 179.528 176.870 0.097 0.000 1.078 152 L CA 1.003 55.886 54.840 0.073 0.000 0.749 152 L CB -0.653 41.451 42.059 0.076 0.000 0.901 152 L HN 0.293 nan 8.230 nan 0.000 0.433 153 H N 0.940 120.027 119.070 0.027 0.000 2.319 153 H HA -0.207 4.349 4.556 -0.001 0.000 0.299 153 H C 2.310 177.648 175.328 0.017 0.000 1.092 153 H CA 1.866 57.930 56.048 0.027 0.000 1.302 153 H CB 0.030 29.807 29.762 0.026 0.000 1.373 153 H HN 0.191 nan 8.280 nan 0.000 0.497 154 R N 0.637 121.272 120.500 0.225 0.000 2.193 154 R HA -0.052 4.288 4.340 -0.001 0.000 0.229 154 R C 1.648 177.996 176.300 0.080 0.000 1.110 154 R CA 0.681 56.861 56.100 0.134 0.000 0.988 154 R CB -0.200 30.137 30.300 0.062 0.000 0.871 154 R HN 0.313 nan 8.270 nan 0.000 0.458 155 L N 0.705 121.964 121.223 0.060 0.000 2.713 155 L HA 0.072 4.412 4.340 -0.001 0.000 0.245 155 L C 1.650 178.532 176.870 0.021 0.000 1.169 155 L CA 0.235 55.094 54.840 0.032 0.000 0.962 155 L CB -0.153 41.920 42.059 0.023 0.000 1.161 155 L HN 0.396 nan 8.230 nan 0.000 0.427 156 G N -0.123 108.693 108.800 0.026 0.000 2.572 156 G HA2 0.100 4.060 3.960 -0.001 0.000 0.214 156 G HA3 0.100 4.060 3.960 -0.001 0.000 0.214 156 G C 0.950 175.857 174.900 0.012 0.000 1.246 156 G CA 0.622 45.723 45.100 0.001 0.000 0.835 156 G HN 0.434 nan 8.290 nan 0.000 0.551 157 G N 0.400 109.216 108.800 0.027 0.000 2.928 157 G HA2 0.404 4.364 3.960 -0.001 0.000 0.163 157 G HA3 0.404 4.364 3.960 -0.001 0.000 0.163 157 G C -0.602 174.309 174.900 0.019 0.000 1.573 157 G CA 0.501 45.614 45.100 0.022 0.000 1.084 157 G HN 0.278 nan 8.290 nan 0.000 0.569 158 P HA 0.083 nan 4.420 nan 0.000 0.236 158 P C 0.434 177.742 177.300 0.012 0.000 1.177 158 P CA 0.631 63.738 63.100 0.013 0.000 0.773 158 P CB 0.336 32.043 31.700 0.011 0.000 0.878 159 E N 0.341 120.551 120.200 0.017 0.000 2.330 159 E HA 0.298 4.648 4.350 -0.001 0.000 0.210 159 E C 0.670 177.279 176.600 0.014 0.000 1.256 159 E CA -0.510 55.899 56.400 0.015 0.000 1.346 159 E CB 0.034 29.746 29.700 0.020 0.000 1.308 159 E HN 0.278 nan 8.360 nan 0.000 0.441 160 A N 0.000 122.827 122.820 0.011 0.000 2.254 160 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 160 A CA 0.000 52.042 52.037 0.008 0.000 0.836 160 A CB 0.000 19.005 19.000 0.007 0.000 0.831 160 A HN 0.000 nan 8.150 nan 0.000 0.486